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 2j03_1_1 DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLKLEGLSP KEIKKELLK 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.595 174.600 -0.009 0.000 1.055 8 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 8 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 9 G N 0.724 109.512 108.800 -0.019 0.000 3.433 9 G HA2 0.678 4.638 3.960 -0.000 0.000 0.173 9 G HA3 0.678 4.638 3.960 -0.000 0.000 0.173 9 G C -0.339 174.544 174.900 -0.028 0.000 1.196 9 G CA 0.425 45.514 45.100 -0.017 0.000 1.062 9 G HN 0.141 nan 8.290 nan 0.000 0.699 10 K N -3.458 116.924 120.400 -0.030 0.000 1.934 10 K HA 0.042 4.362 4.320 -0.000 0.000 0.141 10 K C 1.419 177.992 176.600 -0.045 0.000 2.505 10 K CA 0.054 56.312 56.287 -0.050 0.000 1.204 10 K CB 0.162 32.633 32.500 -0.048 0.000 2.779 10 K HN 0.233 nan 8.250 nan 0.000 0.384 11 R N -1.097 119.395 120.500 -0.013 0.000 1.193 11 R HA -0.161 4.179 4.340 -0.000 0.000 0.018 11 R C -1.862 174.459 176.300 0.036 0.000 0.960 11 R CA 2.411 58.528 56.100 0.028 0.000 1.987 11 R CB -2.374 27.970 30.300 0.073 0.000 0.132 11 R HN 0.441 nan 8.270 nan 0.000 0.732 12 P HA 0.340 nan 4.420 nan 0.000 0.286 12 P C 0.540 177.825 177.300 -0.025 0.000 1.269 12 P CA 0.432 63.545 63.100 0.022 0.000 0.908 12 P CB 0.715 32.447 31.700 0.054 0.000 1.395 13 I N -1.050 119.457 120.570 -0.104 0.000 4.462 13 I HA 0.377 4.547 4.170 -0.000 0.000 0.204 13 I C -1.152 174.903 176.117 -0.104 0.000 0.796 13 I CA -1.355 59.867 61.300 -0.130 0.000 1.812 13 I CB 1.381 39.203 38.000 -0.297 0.000 1.113 13 I HN -0.287 nan 8.210 nan 0.000 0.371 14 V N 1.921 121.763 119.914 -0.120 0.000 2.715 14 V HA 0.912 5.032 4.120 -0.000 0.000 0.310 14 V C -0.843 175.198 176.094 -0.089 0.000 1.054 14 V CA -0.126 62.125 62.300 -0.082 0.000 0.928 14 V CB 1.465 33.255 31.823 -0.056 0.000 1.007 14 V HN 0.820 nan 8.190 nan 0.000 0.437 15 A N 6.286 129.063 122.820 -0.072 0.000 2.330 15 A HA 0.689 5.009 4.320 -0.000 0.000 0.327 15 A C 0.221 177.748 177.584 -0.096 0.000 1.155 15 A CA -0.128 51.861 52.037 -0.080 0.000 0.803 15 A CB 0.454 19.413 19.000 -0.069 0.000 1.208 15 A HN 1.695 nan 8.150 nan 0.000 0.477 16 N N 1.020 119.645 118.700 -0.125 0.000 5.486 16 N HA -0.221 4.519 4.740 -0.000 0.000 0.336 16 N C -0.038 175.387 175.510 -0.141 0.000 0.913 16 N CA 1.303 54.247 53.050 -0.177 0.000 1.317 16 N CB -0.845 37.443 38.487 -0.331 0.000 0.763 16 N HN 1.994 nan 8.380 nan 0.000 0.559 17 S N -1.706 113.890 115.700 -0.173 0.000 2.682 17 S HA 0.650 5.120 4.470 -0.000 0.000 0.280 17 S C -1.658 172.914 174.600 -0.048 0.000 1.207 17 S CA -0.795 57.359 58.200 -0.077 0.000 0.987 17 S CB 0.619 63.794 63.200 -0.042 0.000 1.263 17 S HN 0.643 nan 8.310 nan 0.000 0.494 18 I N 1.464 122.052 120.570 0.030 0.000 2.466 18 I HA 0.541 4.711 4.170 -0.000 0.000 0.289 18 I C -0.511 175.637 176.117 0.051 0.000 1.026 18 I CA -0.129 61.223 61.300 0.088 0.000 1.078 18 I CB 1.875 39.949 38.000 0.124 0.000 1.249 18 I HN 0.658 nan 8.210 nan 0.000 0.429 19 Q N 4.616 124.448 119.800 0.053 0.000 2.387 19 Q HA 0.629 4.969 4.340 -0.000 0.000 0.273 19 Q C -0.089 175.934 176.000 0.038 0.000 1.089 19 Q CA -1.090 54.734 55.803 0.034 0.000 0.824 19 Q CB 2.577 31.328 28.738 0.022 0.000 1.367 19 Q HN 0.369 nan 8.270 nan 0.000 0.443 20 R N 0.524 121.040 120.500 0.027 0.000 1.664 20 R HA 0.374 4.714 4.340 -0.000 0.000 0.112 20 R C 0.781 177.094 176.300 0.022 0.000 0.720 20 R CA 0.047 56.161 56.100 0.024 0.000 1.864 20 R CB 0.153 30.464 30.300 0.018 0.000 1.040 20 R HN 0.554 nan 8.270 nan 0.000 0.700 21 R N -2.340 118.170 120.500 0.017 0.000 2.707 21 R HA 0.144 4.484 4.340 -0.000 0.000 0.101 21 R C -0.670 175.637 176.300 0.011 0.000 0.851 21 R CA 0.867 56.976 56.100 0.015 0.000 2.367 21 R CB -0.471 29.839 30.300 0.016 0.000 1.548 21 R HN 0.813 nan 8.270 nan 0.000 0.505 22 G N 4.588 113.394 108.800 0.010 0.000 2.193 22 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.232 22 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.232 22 G C -0.686 174.219 174.900 0.007 0.000 0.628 22 G CA 0.551 45.656 45.100 0.008 0.000 1.056 22 G HN 0.042 nan 8.290 nan 0.000 0.328 23 K N 1.309 121.713 120.400 0.007 0.000 2.262 23 K HA 0.486 4.806 4.320 -0.000 0.000 0.288 23 K C 0.754 177.358 176.600 0.005 0.000 1.090 23 K CA 0.359 56.650 56.287 0.006 0.000 0.918 23 K CB 1.140 33.644 32.500 0.006 0.000 1.139 23 K HN 0.725 nan 8.250 nan 0.000 0.462 24 A N 3.630 126.453 122.820 0.005 0.000 2.304 24 A HA 0.397 4.717 4.320 -0.000 0.000 0.301 24 A C -0.149 177.437 177.584 0.004 0.000 1.132 24 A CA -0.473 51.567 52.037 0.004 0.000 0.819 24 A CB 0.581 19.584 19.000 0.004 0.000 1.094 24 A HN 0.620 nan 8.150 nan 0.000 0.492 25 K N 1.582 121.984 120.400 0.003 0.000 2.578 25 K HA 0.595 4.915 4.320 -0.000 0.000 0.250 25 K C -1.360 175.242 176.600 0.003 0.000 0.955 25 K CA -0.631 55.658 56.287 0.003 0.000 0.825 25 K CB 0.977 33.478 32.500 0.003 0.000 1.151 25 K HN 0.892 nan 8.250 nan 0.000 0.432 26 R N 1.860 122.361 120.500 0.003 0.000 2.828 26 R HA 0.183 4.523 4.340 -0.000 0.000 0.280 26 R C -0.108 176.193 176.300 0.002 0.000 1.020 26 R CA -0.888 55.213 56.100 0.002 0.000 0.855 26 R CB -0.582 29.720 30.300 0.002 0.000 1.278 26 R HN 0.487 nan 8.270 nan 0.000 0.495 27 E N 0.313 120.514 120.200 0.002 0.000 1.987 27 E HA 0.055 4.405 4.350 -0.000 0.000 0.214 27 E C 1.026 177.627 176.600 0.002 0.000 1.012 27 E CA 2.889 59.290 56.400 0.002 0.000 0.881 27 E CB -0.313 29.388 29.700 0.002 0.000 0.806 27 E HN 0.870 nan 8.360 nan 0.000 0.516 28 G N -3.824 104.977 108.800 0.002 0.000 4.554 28 G HA2 0.264 4.224 3.960 -0.000 0.000 0.210 28 G HA3 0.264 4.224 3.960 -0.000 0.000 0.210 28 G C 0.926 175.827 174.900 0.002 0.000 0.674 28 G CA 0.272 45.373 45.100 0.002 0.000 0.801 28 G HN 0.706 nan 8.290 nan 0.000 0.555 29 G N -0.492 108.309 108.800 0.002 0.000 2.328 29 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.256 29 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.256 29 G C 0.680 175.581 174.900 0.002 0.000 1.014 29 G CA 0.876 45.977 45.100 0.002 0.000 0.620 29 G HN 1.312 nan 8.290 nan 0.000 0.530 30 V N 0.940 120.855 119.914 0.002 0.000 2.759 30 V HA 0.670 4.790 4.120 -0.000 0.000 0.342 30 V C 1.177 177.272 176.094 0.001 0.000 1.228 30 V CA 0.929 63.230 62.300 0.001 0.000 1.302 30 V CB 0.009 31.833 31.823 0.001 0.000 1.496 30 V HN 1.108 nan 8.190 nan 0.000 0.628 31 G N 0.333 109.134 108.800 0.001 0.000 4.105 31 G HA2 0.268 4.228 3.960 -0.000 0.000 0.172 31 G HA3 0.268 4.228 3.960 -0.000 0.000 0.172 31 G C 0.179 175.079 174.900 0.001 0.000 1.315 31 G CA 0.035 45.136 45.100 0.001 0.000 0.994 31 G HN 0.345 nan 8.290 nan 0.000 0.441 32 K N -0.685 119.716 120.400 0.001 0.000 1.944 32 K HA 0.454 4.774 4.320 -0.000 0.000 0.252 32 K C -0.234 176.367 176.600 0.002 0.000 0.834 32 K CA -0.803 55.485 56.287 0.001 0.000 0.691 32 K CB 1.363 33.864 32.500 0.001 0.000 1.738 32 K HN 0.106 nan 8.250 nan 0.000 0.540 33 K N 0.601 121.002 120.400 0.002 0.000 3.018 33 K HA 0.153 4.473 4.320 -0.000 0.000 0.341 33 K C -0.582 176.019 176.600 0.002 0.000 1.018 33 K CA 0.440 56.727 56.287 0.002 0.000 1.146 33 K CB 0.303 32.804 32.500 0.002 0.000 1.160 33 K HN 0.554 nan 8.250 nan 0.000 0.471 34 T N -0.166 114.390 114.554 0.002 0.000 3.559 34 T HA 0.234 4.584 4.350 -0.000 0.000 0.391 34 T C -1.856 172.845 174.700 0.002 0.000 1.522 34 T CA -0.648 61.454 62.100 0.002 0.000 1.159 34 T CB 0.756 69.625 68.868 0.002 0.000 1.384 34 T HN 0.729 nan 8.240 nan 0.000 0.475 35 T N 1.434 115.990 114.554 0.003 0.000 2.916 35 T HA 0.777 5.127 4.350 -0.000 0.000 0.298 35 T C 0.667 175.369 174.700 0.003 0.000 1.031 35 T CA -0.278 61.824 62.100 0.003 0.000 0.993 35 T CB 1.506 70.376 68.868 0.002 0.000 1.045 35 T HN 1.109 nan 8.240 nan 0.000 0.454 36 G N 1.488 110.290 108.800 0.003 0.000 2.544 36 G HA2 0.475 4.435 3.960 -0.000 0.000 0.242 36 G HA3 0.475 4.435 3.960 -0.000 0.000 0.242 36 G C 0.360 175.262 174.900 0.004 0.000 1.247 36 G CA -0.676 44.426 45.100 0.004 0.000 0.840 36 G HN 0.699 nan 8.290 nan 0.000 0.578 37 I N -0.169 120.403 120.570 0.004 0.000 3.718 37 I HA 0.134 4.304 4.170 -0.000 0.000 0.297 37 I C 0.949 177.069 176.117 0.004 0.000 1.220 37 I CA 0.873 62.175 61.300 0.004 0.000 1.381 37 I CB 0.143 38.146 38.000 0.004 0.000 1.238 37 I HN 0.594 nan 8.210 nan 0.000 0.448 38 S N 0.803 116.505 115.700 0.005 0.000 2.240 38 S HA 0.274 4.744 4.470 -0.000 0.000 0.234 38 S C -0.713 173.891 174.600 0.006 0.000 0.850 38 S CA -0.941 57.261 58.200 0.005 0.000 1.015 38 S CB 0.260 63.462 63.200 0.004 0.000 1.268 38 S HN 0.045 nan 8.310 nan 0.000 0.384 39 K N 2.582 122.986 120.400 0.007 0.000 2.448 39 K HA 0.281 4.601 4.320 -0.000 0.000 0.278 39 K C 0.251 176.856 176.600 0.009 0.000 1.009 39 K CA -0.239 56.053 56.287 0.008 0.000 0.995 39 K CB 0.469 32.974 32.500 0.008 0.000 0.917 39 K HN 0.530 nan 8.250 nan 0.000 0.481 40 R N 2.211 122.718 120.500 0.011 0.000 2.888 40 R HA 0.298 4.638 4.340 -0.000 0.000 0.266 40 R C -0.876 175.435 176.300 0.018 0.000 1.020 40 R CA -0.790 55.317 56.100 0.012 0.000 0.963 40 R CB 1.389 31.696 30.300 0.012 0.000 1.197 40 R HN 0.482 nan 8.270 nan 0.000 0.481 41 R N 2.910 123.420 120.500 0.018 0.000 2.565 41 R HA 0.113 4.453 4.340 -0.000 0.000 0.286 41 R C -0.101 176.226 176.300 0.045 0.000 1.256 41 R CA -0.269 55.847 56.100 0.028 0.000 1.238 41 R CB 0.455 30.765 30.300 0.017 0.000 1.153 41 R HN 0.614 nan 8.270 nan 0.000 0.553 42 Q N 1.527 121.363 119.800 0.060 0.000 2.354 42 Q HA 0.059 4.399 4.340 -0.000 0.000 0.244 42 Q C -1.165 174.934 176.000 0.166 0.000 0.969 42 Q CA -0.243 55.614 55.803 0.090 0.000 0.885 42 Q CB 0.827 29.603 28.738 0.063 0.000 1.241 42 Q HN 0.341 nan 8.270 nan 0.000 0.461 43 Y N 5.105 125.405 120.300 0.001 0.000 2.491 43 Y HA 0.373 4.923 4.550 -0.000 0.000 0.334 43 Y C -2.251 173.649 175.900 0.000 0.000 0.969 43 Y CA -2.919 55.181 58.100 0.000 0.000 1.241 43 Y CB 1.380 39.840 38.460 -0.000 0.000 1.105 43 Y HN 0.530 nan 8.280 nan 0.000 0.503 44 P HA 0.143 nan 4.420 nan 0.000 0.274 44 P C -0.452 176.725 177.300 -0.205 0.000 1.504 44 P CA -0.066 62.976 63.100 -0.096 0.000 1.011 44 P CB 0.586 32.254 31.700 -0.053 0.000 1.366 45 N N 2.928 121.502 118.700 -0.209 0.000 2.262 45 N HA 0.227 4.967 4.740 -0.000 0.000 0.260 45 N C 0.108 175.540 175.510 -0.129 0.000 1.305 45 N CA 0.123 53.040 53.050 -0.221 0.000 0.913 45 N CB 0.343 38.742 38.487 -0.147 0.000 1.116 45 N HN 0.373 nan 8.380 nan 0.000 0.512 46 L N -0.881 120.281 121.223 -0.101 0.000 2.422 46 L HA 0.327 4.667 4.340 -0.000 0.000 0.264 46 L C 0.732 177.576 176.870 -0.043 0.000 0.984 46 L CA -0.677 54.123 54.840 -0.067 0.000 0.819 46 L CB 0.972 42.987 42.059 -0.073 0.000 1.330 46 L HN 0.358 nan 8.230 nan 0.000 0.410 47 Q N 1.115 120.900 119.800 -0.025 0.000 2.536 47 Q HA -0.235 4.105 4.340 -0.000 0.000 0.220 47 Q C 0.197 176.194 176.000 -0.005 0.000 0.995 47 Q CA 1.137 56.934 55.803 -0.009 0.000 0.942 47 Q CB -0.668 28.071 28.738 0.003 0.000 0.926 47 Q HN 0.758 nan 8.270 nan 0.000 0.487 48 K N -0.640 119.751 120.400 -0.015 0.000 2.526 48 K HA -0.075 4.245 4.320 -0.000 0.000 0.267 48 K C -0.997 175.606 176.600 0.006 0.000 1.009 48 K CA 0.490 56.771 56.287 -0.009 0.000 1.120 48 K CB 0.173 32.663 32.500 -0.017 0.000 0.797 48 K HN -0.018 nan 8.250 nan 0.000 0.476 49 V N 4.279 124.204 119.914 0.017 0.000 3.087 49 V HA 0.366 4.486 4.120 -0.000 0.000 0.306 49 V C -0.678 175.439 176.094 0.038 0.000 1.187 49 V CA -0.979 61.337 62.300 0.026 0.000 0.999 49 V CB 2.149 33.989 31.823 0.029 0.000 1.049 49 V HN 0.815 nan 8.190 nan 0.000 0.431 50 R N 1.791 122.315 120.500 0.040 0.000 2.298 50 R HA 0.628 4.968 4.340 -0.000 0.000 0.310 50 R C -1.382 174.957 176.300 0.064 0.000 1.068 50 R CA -0.096 56.035 56.100 0.051 0.000 0.957 50 R CB 1.091 31.414 30.300 0.039 0.000 1.003 50 R HN 0.487 nan 8.270 nan 0.000 0.454 51 V N 6.279 126.247 119.914 0.089 0.000 2.349 51 V HA 0.336 4.456 4.120 -0.000 0.000 0.284 51 V C -0.036 176.127 176.094 0.116 0.000 1.014 51 V CA -0.761 61.587 62.300 0.080 0.000 0.826 51 V CB 1.372 33.196 31.823 0.003 0.000 1.009 51 V HN 0.799 nan 8.190 nan 0.000 0.431 52 R N 2.931 123.488 120.500 0.095 0.000 2.438 52 R HA 0.678 5.018 4.340 -0.000 0.000 0.287 52 R C -0.792 175.571 176.300 0.105 0.000 1.077 52 R CA -0.210 55.949 56.100 0.097 0.000 1.034 52 R CB 1.546 31.890 30.300 0.074 0.000 0.993 52 R HN 0.463 nan 8.270 nan 0.000 0.459 53 V N 1.228 121.214 119.914 0.119 0.000 2.971 53 V HA 0.313 4.433 4.120 -0.000 0.000 0.309 53 V C -0.053 176.102 176.094 0.101 0.000 1.130 53 V CA -0.511 61.856 62.300 0.111 0.000 0.964 53 V CB 2.122 34.010 31.823 0.108 0.000 1.029 53 V HN 0.931 nan 8.190 nan 0.000 0.427 54 A N 2.697 125.574 122.820 0.094 0.000 2.302 54 A HA 0.305 4.625 4.320 -0.000 0.000 0.219 54 A C 1.915 179.540 177.584 0.068 0.000 1.243 54 A CA 0.796 52.878 52.037 0.074 0.000 0.856 54 A CB -0.558 18.484 19.000 0.070 0.000 0.893 54 A HN 1.291 nan 8.150 nan 0.000 0.491 55 G N -1.159 107.691 108.800 0.082 0.000 2.517 55 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.222 55 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.222 55 G C 1.216 176.147 174.900 0.052 0.000 1.109 55 G CA 1.727 46.871 45.100 0.073 0.000 0.746 55 G HN 0.557 nan 8.290 nan 0.000 0.576 56 Q N -3.253 116.576 119.800 0.049 0.000 1.793 56 Q HA 0.073 4.413 4.340 -0.000 0.000 0.147 56 Q C 0.074 176.092 176.000 0.030 0.000 0.581 56 Q CA 0.527 56.349 55.803 0.032 0.000 0.884 56 Q CB 0.326 29.077 28.738 0.021 0.000 1.008 56 Q HN 0.161 nan 8.270 nan 0.000 0.245 57 E N 0.064 120.280 120.200 0.027 0.000 3.042 57 E HA 0.271 4.621 4.350 -0.000 0.000 0.144 57 E C -0.592 176.017 176.600 0.014 0.000 0.893 57 E CA 0.064 56.477 56.400 0.021 0.000 1.422 57 E CB 0.605 30.311 29.700 0.009 0.000 0.997 57 E HN 0.385 nan 8.360 nan 0.000 0.420 58 I N 1.420 122.006 120.570 0.027 0.000 2.696 58 I HA 0.128 4.298 4.170 -0.000 0.000 0.284 58 I C 0.528 176.660 176.117 0.026 0.000 1.129 58 I CA 0.626 61.921 61.300 -0.008 0.000 1.410 58 I CB 0.829 38.832 38.000 0.004 0.000 1.399 58 I HN -0.209 nan 8.210 nan 0.000 0.579 59 T N 5.451 119.951 114.554 -0.090 0.000 2.856 59 T HA 0.617 4.967 4.350 -0.000 0.000 0.283 59 T C -0.816 173.780 174.700 -0.174 0.000 1.008 59 T CA -0.363 61.719 62.100 -0.030 0.000 0.997 59 T CB 1.121 69.964 68.868 -0.041 0.000 0.992 59 T HN 0.165 nan 8.240 nan 0.000 0.454 60 F N 0.882 120.805 119.950 -0.044 0.000 2.578 60 F HA 0.491 5.019 4.527 0.000 0.000 0.311 60 F C 0.839 176.616 175.800 -0.038 0.000 1.094 60 F CA -0.969 57.002 58.000 -0.049 0.000 0.923 60 F CB 2.128 41.082 39.000 -0.078 0.000 1.230 60 F HN 0.269 nan 8.300 nan 0.000 0.450 61 R N 2.386 122.971 120.500 0.141 0.000 3.863 61 R HA 0.310 4.650 4.340 -0.000 0.000 0.304 61 R C -0.514 175.831 176.300 0.075 0.000 1.485 61 R CA -0.328 55.816 56.100 0.074 0.000 1.355 61 R CB 0.447 30.764 30.300 0.027 0.000 1.457 61 R HN 0.519 nan 8.270 nan 0.000 0.669 62 V N 0.831 120.805 119.914 0.099 0.000 3.032 62 V HA -0.083 4.037 4.120 -0.000 0.000 0.307 62 V C 1.337 177.443 176.094 0.020 0.000 1.097 62 V CA 0.866 63.197 62.300 0.052 0.000 1.191 62 V CB 1.160 32.995 31.823 0.021 0.000 0.964 62 V HN 0.648 nan 8.190 nan 0.000 0.494 63 A N 4.566 127.378 122.820 -0.013 0.000 2.264 63 A HA 0.338 4.658 4.320 -0.000 0.000 0.207 63 A C 1.882 179.472 177.584 0.011 0.000 1.196 63 A CA 1.752 53.766 52.037 -0.039 0.000 0.778 63 A CB -1.034 17.875 19.000 -0.151 0.000 0.779 63 A HN 2.459 nan 8.150 nan 0.000 0.483 64 A N -1.420 121.423 122.820 0.038 0.000 1.693 64 A HA -0.353 3.967 4.320 -0.000 0.000 0.227 64 A C 2.208 179.837 177.584 0.075 0.000 0.457 64 A CA 2.550 54.616 52.037 0.049 0.000 1.106 64 A CB -2.382 16.637 19.000 0.031 0.000 1.453 64 A HN 1.913 nan 8.150 nan 0.000 0.714 65 S N -0.977 114.784 115.700 0.102 0.000 2.481 65 S HA -0.039 4.431 4.470 -0.000 0.000 0.231 65 S C 1.152 175.876 174.600 0.208 0.000 0.996 65 S CA 1.371 59.657 58.200 0.144 0.000 0.942 65 S CB -0.636 62.668 63.200 0.173 0.000 0.768 65 S HN 0.843 nan 8.310 nan 0.000 0.520 66 H N -0.106 118.961 119.070 -0.005 0.000 2.592 66 H HA 0.383 4.939 4.556 -0.000 0.000 0.279 66 H C 1.197 176.511 175.328 -0.023 0.000 1.089 66 H CA -0.026 56.015 56.048 -0.012 0.000 1.150 66 H CB 0.226 29.978 29.762 -0.017 0.000 1.575 66 H HN 0.375 nan 8.280 nan 0.000 0.547 67 I N 2.234 122.861 120.570 0.095 0.000 2.113 67 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 67 I C -0.312 175.835 176.117 0.051 0.000 1.057 67 I CA 1.422 62.752 61.300 0.050 0.000 1.314 67 I CB -1.447 36.604 38.000 0.085 0.000 1.022 67 I HN 0.274 nan 8.210 nan 0.000 0.408 68 P HA -0.293 nan 4.420 nan 0.000 0.209 68 P C 1.418 178.758 177.300 0.066 0.000 1.167 68 P CA 1.859 65.047 63.100 0.147 0.000 0.941 68 P CB -0.283 31.448 31.700 0.052 0.000 0.787 69 K N -0.512 119.882 120.400 -0.011 0.000 2.397 69 K HA -0.178 4.142 4.320 -0.000 0.000 0.202 69 K C 1.864 178.375 176.600 -0.148 0.000 1.043 69 K CA 1.052 57.309 56.287 -0.050 0.000 0.934 69 K CB -0.427 32.057 32.500 -0.027 0.000 0.743 69 K HN -0.029 nan 8.250 nan 0.000 0.485 70 V N -0.183 119.555 119.914 -0.294 0.000 2.379 70 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 70 V C 1.550 177.314 176.094 -0.550 0.000 1.044 70 V CA 1.673 63.587 62.300 -0.643 0.000 1.036 70 V CB -0.478 30.764 31.823 -0.968 0.000 0.664 70 V HN 0.322 nan 8.190 nan 0.000 0.453 71 Y N 0.379 120.570 120.300 -0.183 0.000 2.293 71 Y HA -0.170 4.380 4.550 -0.000 0.000 0.291 71 Y C 2.595 178.444 175.900 -0.086 0.000 1.137 71 Y CA 1.536 59.566 58.100 -0.116 0.000 1.202 71 Y CB -0.194 38.216 38.460 -0.082 0.000 0.990 71 Y HN 0.308 nan 8.280 nan 0.000 0.537 72 E N 0.935 121.159 120.200 0.041 0.000 2.038 72 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 72 E C 1.984 178.579 176.600 -0.009 0.000 1.000 72 E CA 1.513 57.921 56.400 0.013 0.000 0.803 72 E CB -0.281 29.415 29.700 -0.007 0.000 0.750 72 E HN 0.470 nan 8.360 nan 0.000 0.448 73 L N 0.597 121.788 121.223 -0.053 0.000 1.970 73 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 73 L C 2.724 179.584 176.870 -0.016 0.000 1.071 73 L CA 1.372 56.188 54.840 -0.040 0.000 0.751 73 L CB -0.898 41.116 42.059 -0.075 0.000 0.889 73 L HN 0.139 nan 8.230 nan 0.000 0.432 74 V N -0.205 119.686 119.914 -0.038 0.000 2.428 74 V HA -0.312 3.808 4.120 -0.000 0.000 0.255 74 V C 1.669 177.783 176.094 0.033 0.000 1.080 74 V CA 1.689 63.995 62.300 0.011 0.000 1.083 74 V CB -0.754 31.090 31.823 0.034 0.000 0.665 74 V HN 0.471 nan 8.190 nan 0.000 0.461 75 E N 0.770 120.989 120.200 0.032 0.000 2.379 75 E HA 0.025 4.375 4.350 -0.000 0.000 0.209 75 E C -0.112 176.500 176.600 0.020 0.000 1.284 75 E CA -0.075 56.342 56.400 0.028 0.000 1.333 75 E CB 0.005 29.721 29.700 0.027 0.000 1.307 75 E HN 0.412 nan 8.360 nan 0.000 0.441 76 R N 0.238 120.751 120.500 0.022 0.000 2.680 76 R HA 0.237 4.577 4.340 -0.000 0.000 0.278 76 R C -0.781 175.534 176.300 0.024 0.000 1.582 76 R CA -0.538 55.574 56.100 0.020 0.000 1.177 76 R CB 0.964 31.276 30.300 0.020 0.000 1.232 76 R HN -0.009 nan 8.270 nan 0.000 0.528 77 A N 3.275 126.108 122.820 0.021 0.000 2.981 77 A HA 0.086 4.406 4.320 -0.000 0.000 0.280 77 A C 0.522 178.117 177.584 0.019 0.000 1.743 77 A CA -0.130 51.920 52.037 0.021 0.000 1.430 77 A CB -0.295 18.716 19.000 0.018 0.000 1.085 77 A HN 0.428 nan 8.150 nan 0.000 0.597 78 K N 1.733 122.146 120.400 0.021 0.000 3.387 78 K HA 0.060 4.380 4.320 -0.000 0.000 0.300 78 K C 1.131 177.741 176.600 0.016 0.000 0.980 78 K CA 0.362 56.661 56.287 0.019 0.000 1.098 78 K CB -0.535 31.978 32.500 0.022 0.000 1.227 78 K HN 0.838 nan 8.250 nan 0.000 0.367 79 G N 1.628 110.437 108.800 0.014 0.000 2.386 79 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.286 79 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.286 79 G C -0.154 174.753 174.900 0.011 0.000 0.831 79 G CA 0.587 45.694 45.100 0.012 0.000 1.018 79 G HN 0.414 nan 8.290 nan 0.000 0.486 80 L N -0.506 120.724 121.223 0.013 0.000 2.441 80 L HA 0.352 4.692 4.340 -0.000 0.000 0.270 80 L C 0.767 177.644 176.870 0.011 0.000 0.973 80 L CA -1.276 53.570 54.840 0.011 0.000 0.842 80 L CB 1.556 43.621 42.059 0.011 0.000 1.239 80 L HN -0.044 nan 8.230 nan 0.000 0.406 81 K N 1.072 121.477 120.400 0.008 0.000 3.040 81 K HA 0.174 4.494 4.320 -0.000 0.000 0.353 81 K C 0.218 176.822 176.600 0.006 0.000 1.045 81 K CA -0.125 56.166 56.287 0.008 0.000 1.127 81 K CB 0.203 32.707 32.500 0.006 0.000 1.003 81 K HN 0.270 nan 8.250 nan 0.000 0.438 82 L N 0.708 121.934 121.223 0.004 0.000 2.473 82 L HA -0.062 4.278 4.340 -0.000 0.000 0.265 82 L C 0.682 177.550 176.870 -0.002 0.000 1.243 82 L CA 1.264 56.105 54.840 0.001 0.000 0.822 82 L CB 0.271 42.330 42.059 0.000 0.000 1.101 82 L HN 0.740 nan 8.230 nan 0.000 0.507 83 E N -0.162 120.034 120.200 -0.006 0.000 1.569 83 E HA 0.140 4.490 4.350 -0.000 0.000 0.189 83 E C 0.684 177.275 176.600 -0.015 0.000 0.816 83 E CA 0.954 57.348 56.400 -0.010 0.000 1.107 83 E CB -0.897 28.797 29.700 -0.011 0.000 3.673 83 E HN 0.941 nan 8.360 nan 0.000 0.629 84 G N 0.864 109.656 108.800 -0.013 0.000 2.353 84 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.258 84 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.258 84 G C 0.832 175.715 174.900 -0.028 0.000 1.013 84 G CA 1.186 46.276 45.100 -0.017 0.000 0.622 84 G HN 0.302 nan 8.290 nan 0.000 0.535 85 L N -0.440 120.763 121.223 -0.033 0.000 3.087 85 L HA 0.317 4.657 4.340 -0.000 0.000 0.169 85 L C 2.300 179.140 176.870 -0.050 0.000 1.276 85 L CA 0.905 55.713 54.840 -0.053 0.000 0.865 85 L CB -0.654 41.371 42.059 -0.056 0.000 1.368 85 L HN 1.091 nan 8.230 nan 0.000 0.548 86 S N -0.030 115.649 115.700 -0.035 0.000 3.581 86 S HA -0.106 4.364 4.470 -0.000 0.000 0.354 86 S C -1.664 172.921 174.600 -0.026 0.000 1.059 86 S CA 0.740 58.929 58.200 -0.019 0.000 1.060 86 S CB -1.949 61.249 63.200 -0.003 0.000 0.908 86 S HN 0.417 nan 8.310 nan 0.000 0.475 87 P HA 0.163 nan 4.420 nan 0.000 0.233 87 P C 1.424 178.696 177.300 -0.046 0.000 1.157 87 P CA 0.352 63.387 63.100 -0.109 0.000 0.876 87 P CB 0.206 31.763 31.700 -0.238 0.000 0.947 88 K N 1.094 121.469 120.400 -0.040 0.000 1.981 88 K HA -0.195 4.125 4.320 -0.000 0.000 0.227 88 K C 2.072 178.677 176.600 0.008 0.000 1.030 88 K CA 2.053 58.329 56.287 -0.017 0.000 1.042 88 K CB -0.860 31.629 32.500 -0.017 0.000 0.749 88 K HN 0.114 nan 8.250 nan 0.000 0.445 89 E N 1.802 122.007 120.200 0.009 0.000 2.217 89 E HA -0.285 4.065 4.350 -0.000 0.000 0.219 89 E C 1.869 178.490 176.600 0.034 0.000 1.070 89 E CA 1.807 58.217 56.400 0.018 0.000 0.889 89 E CB -0.983 28.726 29.700 0.015 0.000 0.768 89 E HN 0.340 nan 8.360 nan 0.000 0.465 90 I N 1.656 122.255 120.570 0.049 0.000 2.032 90 I HA -0.280 3.890 4.170 -0.000 0.000 0.231 90 I C 2.576 178.748 176.117 0.091 0.000 1.035 90 I CA 1.981 63.333 61.300 0.087 0.000 1.312 90 I CB -1.195 36.903 38.000 0.162 0.000 1.041 90 I HN 0.175 nan 8.210 nan 0.000 0.390 91 K N 0.332 120.800 120.400 0.113 0.000 2.127 91 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 91 K C 2.115 178.750 176.600 0.059 0.000 1.047 91 K CA 1.664 58.014 56.287 0.106 0.000 0.927 91 K CB -0.169 32.382 32.500 0.086 0.000 0.716 91 K HN 0.090 nan 8.250 nan 0.000 0.450 92 K N 1.003 121.427 120.400 0.041 0.000 2.044 92 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 92 K C 0.518 177.134 176.600 0.027 0.000 1.049 92 K CA 1.011 57.315 56.287 0.027 0.000 0.945 92 K CB 0.185 32.695 32.500 0.018 0.000 0.724 92 K HN -0.016 nan 8.250 nan 0.000 0.440 93 E N 1.137 121.355 120.200 0.030 0.000 2.676 93 E HA 0.016 4.366 4.350 -0.000 0.000 0.318 93 E C 0.238 176.855 176.600 0.028 0.000 1.514 93 E CA 0.155 56.571 56.400 0.026 0.000 1.667 93 E CB -0.650 29.065 29.700 0.025 0.000 1.336 93 E HN 0.262 nan 8.360 nan 0.000 0.492 94 L N -0.562 120.678 121.223 0.028 0.000 2.961 94 L HA 0.549 4.889 4.340 -0.000 0.000 0.229 94 L C -0.618 176.266 176.870 0.023 0.000 2.040 94 L CA -0.760 54.096 54.840 0.028 0.000 2.399 94 L CB 0.936 43.017 42.059 0.038 0.000 2.432 94 L HN 0.138 nan 8.230 nan 0.000 0.587 95 L N -1.216 120.021 121.223 0.024 0.000 2.933 95 L HA 0.686 5.026 4.340 -0.000 0.000 0.271 95 L C -1.096 175.788 176.870 0.023 0.000 1.071 95 L CA -0.466 54.386 54.840 0.021 0.000 0.938 95 L CB 1.814 43.884 42.059 0.017 0.000 1.534 95 L HN 0.536 nan 8.230 nan 0.000 0.396 96 K N 0.000 120.412 120.400 0.020 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543