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 2apw_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE VGNTEKGDIP DGXYEASRPS QEQFSLILVS ATPSQSSVYF cASGVGGTLY DATA SEQUENCE XXXXXXFGAG TRLSVL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.628 177.584 0.073 0.000 1.274 2 A CA 0.000 52.084 52.037 0.079 0.000 0.836 2 A CB 0.000 19.051 19.000 0.085 0.000 0.831 3 A N 1.303 124.178 122.820 0.091 0.000 2.167 3 A HA 0.482 4.801 4.320 -0.002 0.000 0.214 3 A C 0.579 178.189 177.584 0.043 0.000 1.151 3 A CA 1.319 53.386 52.037 0.051 0.000 0.735 3 A CB -0.010 19.014 19.000 0.039 0.000 0.802 3 A HN 1.413 nan 8.150 nan 0.000 0.467 4 V N 0.078 120.045 119.914 0.087 0.000 2.531 4 V HA 0.454 4.573 4.120 -0.002 0.000 0.301 4 V C -0.586 175.559 176.094 0.085 0.000 1.034 4 V CA -0.384 61.963 62.300 0.078 0.000 0.865 4 V CB 1.867 33.754 31.823 0.106 0.000 0.995 4 V HN 0.164 nan 8.190 nan 0.000 0.424 5 T N 4.854 119.450 114.554 0.070 0.000 2.812 5 T HA 0.453 4.802 4.350 -0.002 0.000 0.282 5 T C -0.637 174.117 174.700 0.091 0.000 0.990 5 T CA -0.462 61.685 62.100 0.077 0.000 0.960 5 T CB 1.385 70.291 68.868 0.064 0.000 0.948 5 T HN 0.669 nan 8.240 nan 0.000 0.438 6 Q N 1.794 121.659 119.800 0.108 0.000 2.271 6 Q HA 0.643 4.982 4.340 -0.002 0.000 0.258 6 Q C -0.794 175.287 176.000 0.135 0.000 0.936 6 Q CA -0.662 55.236 55.803 0.158 0.000 0.909 6 Q CB 1.618 30.465 28.738 0.182 0.000 1.253 6 Q HN 0.528 nan 8.270 nan 0.000 0.440 7 S N 3.506 119.294 115.700 0.147 0.000 2.594 7 S HA 0.536 5.005 4.470 -0.002 0.000 0.296 7 S C -2.469 172.177 174.600 0.076 0.000 1.124 7 S CA -1.186 57.070 58.200 0.093 0.000 1.011 7 S CB 1.607 64.850 63.200 0.072 0.000 1.016 7 S HN 0.446 nan 8.310 nan 0.000 0.485 8 P HA 0.349 nan 4.420 nan 0.000 0.276 8 P C 0.259 177.589 177.300 0.050 0.000 1.252 8 P CA -0.651 62.471 63.100 0.036 0.000 0.802 8 P CB 0.863 32.570 31.700 0.012 0.000 1.035 9 R N 0.372 120.898 120.500 0.043 0.000 2.115 9 R HA 0.112 4.451 4.340 -0.002 0.000 0.226 9 R C 0.532 176.849 176.300 0.028 0.000 1.100 9 R CA 0.966 57.090 56.100 0.040 0.000 0.980 9 R CB -0.230 30.091 30.300 0.036 0.000 0.875 9 R HN 0.579 nan 8.270 nan 0.000 0.445 10 N N 0.767 119.482 118.700 0.023 0.000 2.229 10 N HA 0.236 4.975 4.740 -0.002 0.000 0.298 10 N C -1.354 174.162 175.510 0.011 0.000 1.114 10 N CA -0.636 52.426 53.050 0.020 0.000 0.776 10 N CB 2.732 41.230 38.487 0.019 0.000 1.501 10 N HN -0.211 nan 8.380 nan 0.000 0.474 11 K N 0.980 121.385 120.400 0.008 0.000 2.513 11 K HA 0.407 4.726 4.320 -0.002 0.000 0.251 11 K C -1.792 174.809 176.600 0.002 0.000 0.939 11 K CA -0.486 55.797 56.287 -0.007 0.000 0.793 11 K CB 1.593 34.072 32.500 -0.035 0.000 1.241 11 K HN 0.230 nan 8.250 nan 0.000 0.431 12 V N 3.628 123.541 119.914 -0.002 0.000 2.357 12 V HA 0.794 4.913 4.120 -0.002 0.000 0.284 12 V C -0.314 175.775 176.094 -0.009 0.000 1.018 12 V CA -0.631 61.670 62.300 0.001 0.000 0.841 12 V CB 0.974 32.800 31.823 0.004 0.000 0.991 12 V HN 0.899 nan 8.190 nan 0.000 0.437 13 A N 4.853 127.667 122.820 -0.010 0.000 2.330 13 A HA 0.912 5.231 4.320 -0.002 0.000 0.329 13 A C -0.676 176.900 177.584 -0.014 0.000 1.135 13 A CA -0.626 51.400 52.037 -0.020 0.000 0.817 13 A CB 1.776 20.756 19.000 -0.034 0.000 1.269 13 A HN 0.560 nan 8.150 nan 0.000 0.469 14 V N 1.102 121.005 119.914 -0.018 0.000 2.481 14 V HA 0.308 4.426 4.120 -0.002 0.000 0.286 14 V C 0.678 176.759 176.094 -0.022 0.000 1.042 14 V CA -0.408 61.883 62.300 -0.016 0.000 0.928 14 V CB 1.527 33.341 31.823 -0.015 0.000 0.986 14 V HN 0.987 nan 8.190 nan 0.000 0.462 15 T N 4.225 118.768 114.554 -0.019 0.000 2.867 15 T HA 0.278 4.627 4.350 -0.002 0.000 0.290 15 T C 1.256 175.939 174.700 -0.029 0.000 1.025 15 T CA 1.574 63.660 62.100 -0.024 0.000 1.146 15 T CB 0.034 68.891 68.868 -0.018 0.000 1.024 15 T HN 1.449 nan 8.240 nan 0.000 0.519 16 G N 3.190 111.967 108.800 -0.038 0.000 2.284 16 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.230 16 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.230 16 G C -0.021 174.852 174.900 -0.045 0.000 1.021 16 G CA -0.108 44.968 45.100 -0.040 0.000 0.619 16 G HN 0.707 nan 8.290 nan 0.000 0.510 17 E N 1.241 121.415 120.200 -0.044 0.000 2.373 17 E HA 0.349 4.698 4.350 -0.002 0.000 0.267 17 E C 0.394 176.956 176.600 -0.062 0.000 1.032 17 E CA -0.185 56.186 56.400 -0.048 0.000 0.889 17 E CB 0.851 30.525 29.700 -0.043 0.000 0.984 17 E HN 0.356 nan 8.360 nan 0.000 0.425 18 K N 2.232 122.594 120.400 -0.063 0.000 2.368 18 K HA 0.159 4.478 4.320 -0.002 0.000 0.282 18 K C -1.129 175.419 176.600 -0.087 0.000 1.035 18 K CA -0.236 56.004 56.287 -0.077 0.000 0.973 18 K CB 0.564 33.022 32.500 -0.069 0.000 0.957 18 K HN 0.193 nan 8.250 nan 0.000 0.474 19 V N 3.796 123.643 119.914 -0.113 0.000 2.487 19 V HA 0.272 4.391 4.120 -0.002 0.000 0.298 19 V C -0.557 175.436 176.094 -0.167 0.000 1.028 19 V CA -0.800 61.420 62.300 -0.133 0.000 0.860 19 V CB 1.958 33.688 31.823 -0.155 0.000 0.991 19 V HN 0.843 nan 8.190 nan 0.000 0.427 20 T N 6.469 120.930 114.554 -0.155 0.000 2.786 20 T HA 0.627 4.976 4.350 -0.002 0.000 0.283 20 T C -0.455 174.129 174.700 -0.194 0.000 0.992 20 T CA -0.310 61.682 62.100 -0.179 0.000 0.954 20 T CB 0.817 69.613 68.868 -0.119 0.000 0.934 20 T HN 0.353 nan 8.240 nan 0.000 0.440 21 L N 3.408 124.444 121.223 -0.312 0.000 2.296 21 L HA 0.636 4.975 4.340 -0.002 0.000 0.286 21 L C 0.551 177.368 176.870 -0.089 0.000 1.023 21 L CA -0.802 53.868 54.840 -0.283 0.000 0.812 21 L CB 1.587 43.262 42.059 -0.639 0.000 1.223 21 L HN 0.672 nan 8.230 nan 0.000 0.421 22 S N 1.996 117.781 115.700 0.141 0.000 2.501 22 S HA 0.558 5.027 4.470 -0.002 0.000 0.301 22 S C -0.757 174.086 174.600 0.405 0.000 1.096 22 S CA -0.723 57.629 58.200 0.253 0.000 1.063 22 S CB 1.908 65.183 63.200 0.125 0.000 1.042 22 S HN 0.702 nan 8.310 nan 0.000 0.494 23 c N 4.144 122.975 118.600 0.385 0.000 2.364 23 c HA 0.642 5.211 4.570 -0.002 0.000 0.324 23 c C -1.057 173.118 174.090 0.142 0.000 1.234 23 c CA -0.207 56.245 56.329 0.206 0.000 1.417 23 c CB 0.601 43.103 42.510 -0.014 0.000 2.101 23 c HN 0.945 nan 8.230 nan 0.000 0.466 24 Q N 3.886 123.743 119.800 0.094 0.000 2.333 24 Q HA 0.464 4.803 4.340 -0.002 0.000 0.267 24 Q C -0.905 175.117 176.000 0.038 0.000 1.012 24 Q CA -0.103 55.740 55.803 0.067 0.000 0.824 24 Q CB 2.293 31.066 28.738 0.059 0.000 1.290 24 Q HN 0.930 nan 8.270 nan 0.000 0.449 25 Q N -1.006 118.803 119.800 0.015 0.000 2.387 25 Q HA 0.655 4.994 4.340 -0.002 0.000 0.273 25 Q C -0.020 175.951 176.000 -0.049 0.000 1.089 25 Q CA -0.769 55.021 55.803 -0.022 0.000 0.824 25 Q CB 1.500 30.211 28.738 -0.044 0.000 1.367 25 Q HN 0.534 nan 8.270 nan 0.000 0.443 26 T N -2.197 112.311 114.554 -0.077 0.000 3.129 26 T HA 0.236 4.585 4.350 -0.002 0.000 0.267 26 T C 0.189 174.779 174.700 -0.183 0.000 1.018 26 T CA -0.078 61.964 62.100 -0.095 0.000 0.903 26 T CB -0.475 68.359 68.868 -0.057 0.000 1.067 26 T HN 0.703 nan 8.240 nan 0.000 0.549 27 N N 2.418 120.930 118.700 -0.313 0.000 2.463 27 N HA 0.082 4.821 4.740 -0.002 0.000 0.181 27 N C 0.927 176.121 175.510 -0.526 0.000 1.078 27 N CA 0.138 52.818 53.050 -0.616 0.000 0.902 27 N CB -0.175 37.574 38.487 -1.230 0.000 0.970 27 N HN 0.514 nan 8.380 nan 0.000 0.451 28 N N 0.397 118.926 118.700 -0.284 0.000 2.708 28 N HA -0.243 4.495 4.740 -0.002 0.000 0.251 28 N C -1.167 174.289 175.510 -0.091 0.000 1.123 28 N CA 0.089 53.046 53.050 -0.154 0.000 0.739 28 N CB -1.289 37.129 38.487 -0.115 0.000 1.113 28 N HN 0.532 nan 8.380 nan 0.000 0.561 29 H N 0.144 119.139 119.070 -0.123 0.000 2.848 29 H HA 0.071 4.626 4.556 -0.002 0.000 0.341 29 H C 1.325 176.603 175.328 -0.084 0.000 1.060 29 H CA -0.628 55.354 56.048 -0.110 0.000 1.444 29 H CB 0.740 30.422 29.762 -0.134 0.000 1.446 29 H HN 0.227 nan 8.280 nan 0.000 0.583 30 N N 2.006 120.751 118.700 0.076 0.000 2.104 30 N HA -0.146 4.593 4.740 -0.002 0.000 0.190 30 N C -0.219 175.262 175.510 -0.048 0.000 1.024 30 N CA 1.131 54.188 53.050 0.012 0.000 0.853 30 N CB -0.029 38.472 38.487 0.024 0.000 1.008 30 N HN 0.622 nan 8.380 nan 0.000 0.424 31 N N -0.035 118.617 118.700 -0.080 0.000 2.456 31 N HA 0.411 5.150 4.740 -0.002 0.000 0.296 31 N C -0.527 174.699 175.510 -0.474 0.000 1.102 31 N CA -0.261 52.610 53.050 -0.298 0.000 0.924 31 N CB 1.584 39.900 38.487 -0.285 0.000 1.186 31 N HN -0.081 nan 8.380 nan 0.000 0.492 32 M N 1.749 120.864 119.600 -0.808 0.000 2.572 32 M HA 0.453 4.932 4.480 -0.002 0.000 0.299 32 M C -1.676 174.072 176.300 -0.920 0.000 1.205 32 M CA -0.678 54.192 55.300 -0.717 0.000 0.876 32 M CB 2.137 34.431 32.600 -0.511 0.000 1.728 32 M HN 0.479 nan 8.290 nan 0.000 0.458 33 Y N -0.689 119.601 120.300 -0.016 0.000 2.504 33 Y HA 0.460 5.009 4.550 -0.002 0.000 0.344 33 Y C -1.532 174.465 175.900 0.162 0.000 1.023 33 Y CA -0.669 57.500 58.100 0.115 0.000 1.020 33 Y CB 1.624 40.084 38.460 -0.000 0.000 1.282 33 Y HN 0.644 nan 8.280 nan 0.000 0.454 34 W N 2.897 124.433 121.300 0.393 0.000 2.600 34 W HA 0.634 5.293 4.660 -0.002 0.000 0.325 34 W C -1.407 175.157 176.519 0.074 0.000 1.034 34 W CA -0.613 56.886 57.345 0.256 0.000 1.226 34 W CB 1.298 30.814 29.460 0.094 0.000 1.379 34 W HN 0.402 nan 8.180 nan 0.000 0.466 35 Y N 1.685 122.339 120.300 0.591 0.000 2.562 35 Y HA 0.597 5.146 4.550 -0.002 0.000 0.343 35 Y C 0.022 176.128 175.900 0.343 0.000 1.025 35 Y CA -1.571 56.766 58.100 0.395 0.000 1.082 35 Y CB 1.897 40.580 38.460 0.372 0.000 1.264 35 Y HN 0.244 nan 8.280 nan 0.000 0.478 36 R N 1.783 122.448 120.500 0.274 0.000 2.534 36 R HA 0.420 4.759 4.340 -0.002 0.000 0.301 36 R C -1.484 174.847 176.300 0.052 0.000 0.961 36 R CA -0.731 55.316 56.100 -0.088 0.000 0.871 36 R CB 1.455 31.612 30.300 -0.238 0.000 1.170 36 R HN 0.861 nan 8.270 nan 0.000 0.446 37 Q N 4.043 123.873 119.800 0.051 0.000 2.401 37 Q HA 0.208 4.547 4.340 -0.002 0.000 0.260 37 Q C -1.217 174.821 176.000 0.063 0.000 1.034 37 Q CA -0.779 55.083 55.803 0.098 0.000 0.737 37 Q CB 1.222 30.063 28.738 0.173 0.000 1.227 37 Q HN 0.584 nan 8.270 nan 0.000 0.488 38 D N 2.261 122.708 120.400 0.078 0.000 2.344 38 D HA 0.080 4.719 4.640 -0.002 0.000 0.244 38 D C -0.214 176.182 176.300 0.161 0.000 1.134 38 D CA 0.124 54.197 54.000 0.122 0.000 0.930 38 D CB 1.131 42.023 40.800 0.154 0.000 1.175 38 D HN 0.470 nan 8.370 nan 0.000 0.437 39 T N 0.597 115.218 114.554 0.111 0.000 2.831 39 T HA 0.340 4.689 4.350 -0.002 0.000 0.291 39 T C 1.347 176.004 174.700 -0.072 0.000 0.981 39 T CA 0.693 62.813 62.100 0.034 0.000 1.174 39 T CB 0.379 69.261 68.868 0.023 0.000 0.929 39 T HN 0.627 nan 8.240 nan 0.000 0.532 40 G N 2.540 111.254 108.800 -0.145 0.000 2.176 40 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.253 40 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.253 40 G C -0.075 174.533 174.900 -0.486 0.000 0.979 40 G CA 0.210 45.124 45.100 -0.310 0.000 0.641 40 G HN 0.861 nan 8.290 nan 0.000 0.530 41 H N -0.708 118.349 119.070 -0.020 0.000 2.754 41 H HA 0.659 5.214 4.556 -0.002 0.000 0.352 41 H C 0.983 176.285 175.328 -0.043 0.000 1.213 41 H CA -0.065 55.969 56.048 -0.023 0.000 1.244 41 H CB 1.211 30.968 29.762 -0.008 0.000 1.843 41 H HN 0.397 nan 8.280 nan 0.000 0.587 42 G N -0.252 108.608 108.800 0.101 0.000 2.537 42 G HA2 0.415 4.373 3.960 -0.002 0.000 0.297 42 G HA3 0.415 4.373 3.960 -0.002 0.000 0.297 42 G C -0.739 174.169 174.900 0.013 0.000 1.310 42 G CA -0.846 44.252 45.100 -0.003 0.000 1.027 42 G HN 0.434 nan 8.290 nan 0.000 0.505 43 L N 0.719 121.908 121.223 -0.057 0.000 2.369 43 L HA 0.302 4.641 4.340 -0.002 0.000 0.279 43 L C 0.750 177.751 176.870 0.218 0.000 1.108 43 L CA 0.069 54.919 54.840 0.017 0.000 0.852 43 L CB 0.444 42.331 42.059 -0.287 0.000 1.169 43 L HN 0.307 nan 8.230 nan 0.000 0.452 44 R N 3.276 123.935 120.500 0.266 0.000 2.393 44 R HA 0.431 4.770 4.340 -0.002 0.000 0.310 44 R C -0.815 175.633 176.300 0.245 0.000 0.968 44 R CA -1.153 55.079 56.100 0.220 0.000 0.867 44 R CB 1.940 32.298 30.300 0.096 0.000 1.124 44 R HN 0.342 nan 8.270 nan 0.000 0.450 45 L N 4.577 125.880 121.223 0.133 0.000 2.361 45 L HA 0.168 4.507 4.340 -0.002 0.000 0.278 45 L C 0.539 177.373 176.870 -0.061 0.000 1.113 45 L CA 0.615 55.381 54.840 -0.122 0.000 0.849 45 L CB 0.431 42.404 42.059 -0.143 0.000 1.155 45 L HN 0.711 nan 8.230 nan 0.000 0.452 46 I N 3.713 124.235 120.570 -0.080 0.000 2.499 46 I HA 0.108 4.277 4.170 -0.002 0.000 0.243 46 I C 0.365 176.314 176.117 -0.280 0.000 1.085 46 I CA 0.115 61.307 61.300 -0.180 0.000 1.422 46 I CB -0.077 37.750 38.000 -0.288 0.000 1.165 46 I HN 0.530 nan 8.210 nan 0.000 0.440 47 H N -1.122 118.042 119.070 0.157 0.000 3.016 47 H HA 0.448 5.003 4.556 -0.002 0.000 0.362 47 H C -1.557 174.016 175.328 0.409 0.000 1.233 47 H CA -0.569 55.604 56.048 0.208 0.000 1.124 47 H CB 2.302 32.167 29.762 0.171 0.000 1.850 47 H HN 0.016 nan 8.280 nan 0.000 0.549 48 Y N -1.321 119.142 120.300 0.272 0.000 2.818 48 Y HA 0.681 5.230 4.550 -0.002 0.000 0.322 48 Y C -0.814 174.839 175.900 -0.410 0.000 1.323 48 Y CA -1.166 56.870 58.100 -0.107 0.000 1.090 48 Y CB 1.478 39.770 38.460 -0.281 0.000 1.328 48 Y HN 0.471 nan 8.280 nan 0.000 0.482 49 S N -0.568 114.677 115.700 -0.759 0.000 2.566 49 S HA 0.422 4.891 4.470 -0.002 0.000 0.273 49 S C -1.516 172.769 174.600 -0.525 0.000 1.157 49 S CA -0.547 57.223 58.200 -0.717 0.000 0.938 49 S CB 0.475 63.111 63.200 -0.939 0.000 1.087 49 S HN 0.632 nan 8.310 nan 0.000 0.474 50 Y N 2.956 123.138 120.300 -0.196 0.000 2.466 50 Y HA 0.497 5.046 4.550 -0.002 0.000 0.272 50 Y C 1.486 177.311 175.900 -0.125 0.000 1.169 50 Y CA 0.516 58.543 58.100 -0.121 0.000 1.285 50 Y CB 0.571 39.010 38.460 -0.036 0.000 1.078 50 Y HN 0.940 nan 8.280 nan 0.000 0.523 51 G N -1.477 107.308 108.800 -0.025 0.000 2.320 51 G HA2 0.234 4.193 3.960 -0.002 0.000 0.297 51 G HA3 0.234 4.193 3.960 -0.002 0.000 0.297 51 G C -1.621 173.251 174.900 -0.046 0.000 1.344 51 G CA -1.061 44.018 45.100 -0.035 0.000 0.851 51 G HN -0.217 nan 8.290 nan 0.000 0.567 52 V N 1.206 121.104 119.914 -0.026 0.000 2.644 52 V HA 0.337 4.456 4.120 -0.002 0.000 0.305 52 V C 1.931 178.023 176.094 -0.003 0.000 1.053 52 V CA 2.304 64.598 62.300 -0.010 0.000 1.186 52 V CB 0.384 32.206 31.823 -0.001 0.000 0.895 52 V HN 2.696 nan 8.190 nan 0.000 0.490 53 G N 3.464 112.267 108.800 0.005 0.000 2.225 53 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.254 53 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.254 53 G C 0.304 175.204 174.900 -0.001 0.000 0.988 53 G CA 0.313 45.417 45.100 0.006 0.000 0.625 53 G HN 0.852 nan 8.290 nan 0.000 0.527 54 N N 0.931 119.622 118.700 -0.015 0.000 2.400 54 N HA 0.559 5.298 4.740 -0.002 0.000 0.288 54 N C -0.267 175.199 175.510 -0.072 0.000 1.024 54 N CA 0.672 53.703 53.050 -0.031 0.000 0.894 54 N CB 1.402 39.886 38.487 -0.005 0.000 1.173 54 N HN 0.408 nan 8.380 nan 0.000 0.487 55 T N -0.027 114.483 114.554 -0.073 0.000 2.893 55 T HA 0.478 4.827 4.350 -0.002 0.000 0.291 55 T C -0.916 173.667 174.700 -0.196 0.000 1.028 55 T CA -0.891 61.146 62.100 -0.104 0.000 0.995 55 T CB 2.294 71.152 68.868 -0.017 0.000 1.051 55 T HN 0.375 nan 8.240 nan 0.000 0.470 56 E N 1.457 121.419 120.200 -0.397 0.000 2.272 56 E HA 0.331 4.680 4.350 -0.002 0.000 0.269 56 E C -0.760 175.644 176.600 -0.328 0.000 0.877 56 E CA -0.903 55.192 56.400 -0.508 0.000 0.755 56 E CB 2.677 31.690 29.700 -1.146 0.000 1.192 56 E HN 0.601 nan 8.360 nan 0.000 0.422 57 K N 1.045 121.421 120.400 -0.040 0.000 2.412 57 K HA 0.226 4.545 4.320 -0.002 0.000 0.281 57 K C 0.733 177.379 176.600 0.077 0.000 1.027 57 K CA 0.031 56.371 56.287 0.089 0.000 0.989 57 K CB 0.785 33.337 32.500 0.088 0.000 0.935 57 K HN 0.598 nan 8.250 nan 0.000 0.475 58 G N 1.701 110.532 108.800 0.052 0.000 2.735 58 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.192 58 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.192 58 G C 0.226 175.168 174.900 0.070 0.000 1.547 58 G CA -0.142 45.056 45.100 0.163 0.000 1.080 58 G HN 0.588 nan 8.290 nan 0.000 0.569 59 D N -0.320 120.106 120.400 0.042 0.000 2.277 59 D HA 0.002 4.640 4.640 -0.002 0.000 0.209 59 D C 1.422 177.733 176.300 0.018 0.000 0.970 59 D CA 0.711 54.732 54.000 0.036 0.000 0.874 59 D CB 0.342 41.167 40.800 0.042 0.000 0.982 59 D HN 0.386 nan 8.370 nan 0.000 0.504 60 I N -1.742 118.825 120.570 -0.005 0.000 2.934 60 I HA 0.307 4.475 4.170 -0.002 0.000 0.312 60 I C -2.139 173.982 176.117 0.007 0.000 1.342 60 I CA -1.570 59.740 61.300 0.018 0.000 0.946 60 I CB 1.559 39.586 38.000 0.045 0.000 2.034 60 I HN -0.326 nan 8.210 nan 0.000 0.604 61 P HA -0.103 nan 4.420 nan 0.000 0.225 61 P C 0.374 177.763 177.300 0.150 0.000 1.156 61 P CA 0.677 63.688 63.100 -0.148 0.000 0.787 61 P CB 0.147 31.739 31.700 -0.179 0.000 0.802 62 D N 0.823 121.298 120.400 0.125 0.000 2.493 62 D HA 0.241 4.880 4.640 -0.002 0.000 0.240 62 D C 0.825 177.137 176.300 0.020 0.000 1.142 62 D CA 1.669 55.716 54.000 0.079 0.000 0.872 62 D CB 0.332 41.156 40.800 0.041 0.000 1.173 62 D HN 0.206 nan 8.370 nan 0.000 0.467 66 E N 1.136 121.397 120.200 0.101 0.000 2.281 66 E HA 0.924 5.273 4.350 -0.002 0.000 0.262 66 E C -1.035 175.373 176.600 -0.321 0.000 0.933 66 E CA -1.371 54.936 56.400 -0.155 0.000 0.809 66 E CB 2.676 32.303 29.700 -0.121 0.000 1.242 66 E HN 0.615 nan 8.360 nan 0.000 0.418 67 A N 0.732 123.259 122.820 -0.488 0.000 2.527 67 A HA 0.730 5.048 4.320 -0.002 0.000 0.293 67 A C -1.150 176.323 177.584 -0.185 0.000 1.117 67 A CA -0.614 51.191 52.037 -0.388 0.000 0.723 67 A CB 2.171 20.925 19.000 -0.409 0.000 1.313 67 A HN 0.332 nan 8.150 nan 0.000 0.411 68 S N -0.751 114.884 115.700 -0.108 0.000 2.572 68 S HA 0.608 5.077 4.470 -0.002 0.000 0.274 68 S C -1.084 173.667 174.600 0.251 0.000 1.150 68 S CA -0.519 57.707 58.200 0.043 0.000 0.944 68 S CB 1.259 64.451 63.200 -0.014 0.000 1.071 68 S HN 0.852 nan 8.310 nan 0.000 0.479 69 R N 5.241 125.893 120.500 0.254 0.000 2.505 69 R HA 0.470 4.809 4.340 -0.002 0.000 0.284 69 R C -1.998 174.367 176.300 0.108 0.000 1.324 69 R CA -1.974 54.272 56.100 0.244 0.000 1.432 69 R CB 0.764 31.129 30.300 0.108 0.000 1.107 69 R HN 0.428 nan 8.270 nan 0.000 0.587 70 P HA 0.011 nan 4.420 nan 0.000 0.231 70 P C -0.578 176.746 177.300 0.040 0.000 1.168 70 P CA 0.554 63.686 63.100 0.053 0.000 0.779 70 P CB 0.488 32.215 31.700 0.046 0.000 0.844 71 S N -2.093 113.636 115.700 0.048 0.000 2.596 71 S HA 0.287 4.756 4.470 -0.002 0.000 0.270 71 S C 0.846 175.460 174.600 0.024 0.000 1.155 71 S CA -0.556 57.662 58.200 0.030 0.000 0.827 71 S CB 1.788 65.005 63.200 0.029 0.000 1.130 71 S HN -0.149 nan 8.310 nan 0.000 0.467 72 Q N 0.889 120.694 119.800 0.007 0.000 2.181 72 Q HA -0.137 4.202 4.340 -0.002 0.000 0.205 72 Q C 1.352 177.349 176.000 -0.005 0.000 0.980 72 Q CA 2.444 58.243 55.803 -0.007 0.000 0.862 72 Q CB -0.145 28.586 28.738 -0.012 0.000 0.905 72 Q HN 0.767 nan 8.270 nan 0.000 0.429 73 E N -0.297 119.908 120.200 0.009 0.000 2.474 73 E HA 0.035 4.384 4.350 -0.002 0.000 0.194 73 E C -0.101 176.526 176.600 0.046 0.000 1.041 73 E CA 0.129 56.536 56.400 0.012 0.000 0.874 73 E CB 0.133 29.834 29.700 0.001 0.000 0.914 73 E HN 0.357 nan 8.360 nan 0.000 0.498 74 Q N 0.176 120.024 119.800 0.079 0.000 2.347 74 Q HA 0.493 4.832 4.340 -0.002 0.000 0.271 74 Q C -2.057 174.092 176.000 0.249 0.000 1.064 74 Q CA -0.814 55.072 55.803 0.139 0.000 0.800 74 Q CB 1.404 30.207 28.738 0.108 0.000 1.304 74 Q HN -0.005 nan 8.270 nan 0.000 0.438 75 F N 2.333 122.343 119.950 0.099 0.000 2.579 75 F HA 0.642 5.168 4.527 -0.002 0.000 0.325 75 F C -1.381 174.653 175.800 0.390 0.000 1.162 75 F CA -0.525 57.573 58.000 0.163 0.000 0.946 75 F CB 1.850 40.902 39.000 0.086 0.000 1.211 75 F HN 0.558 nan 8.300 nan 0.000 0.447 76 S N 5.731 121.443 115.700 0.020 0.000 2.549 76 S HA 0.733 5.201 4.470 -0.002 0.000 0.297 76 S C -1.331 172.999 174.600 -0.450 0.000 1.115 76 S CA -0.590 57.562 58.200 -0.081 0.000 1.059 76 S CB 1.898 65.058 63.200 -0.066 0.000 1.046 76 S HN 0.618 nan 8.310 nan 0.000 0.506 77 L N 3.223 124.028 121.223 -0.697 0.000 2.322 77 L HA 0.680 5.019 4.340 -0.002 0.000 0.281 77 L C -1.556 175.016 176.870 -0.497 0.000 1.014 77 L CA -0.324 54.014 54.840 -0.837 0.000 0.815 77 L CB 0.893 42.016 42.059 -1.560 0.000 1.247 77 L HN 0.602 nan 8.230 nan 0.000 0.421 78 I N 5.777 126.175 120.570 -0.287 0.000 2.418 78 I HA 0.335 4.504 4.170 -0.002 0.000 0.287 78 I C -1.106 174.944 176.117 -0.112 0.000 1.008 78 I CA -0.404 60.783 61.300 -0.189 0.000 1.104 78 I CB 1.650 39.559 38.000 -0.151 0.000 1.264 78 I HN 0.354 nan 8.210 nan 0.000 0.438 79 L N 7.138 128.274 121.223 -0.146 0.000 2.259 79 L HA 0.269 4.608 4.340 -0.002 0.000 0.288 79 L C 0.978 177.759 176.870 -0.148 0.000 1.051 79 L CA 0.234 54.969 54.840 -0.175 0.000 0.824 79 L CB 1.201 43.141 42.059 -0.198 0.000 1.206 79 L HN 0.487 nan 8.230 nan 0.000 0.429 80 V N 2.029 121.861 119.914 -0.136 0.000 2.407 80 V HA -0.086 4.033 4.120 -0.002 0.000 0.248 80 V C 1.006 177.043 176.094 -0.095 0.000 1.055 80 V CA 1.745 63.983 62.300 -0.103 0.000 1.049 80 V CB 0.480 32.252 31.823 -0.085 0.000 0.662 80 V HN 0.800 nan 8.190 nan 0.000 0.455 81 S N -0.312 115.322 115.700 -0.110 0.000 2.461 81 S HA 0.671 5.140 4.470 -0.002 0.000 0.216 81 S C -0.258 174.281 174.600 -0.101 0.000 1.201 81 S CA -0.214 57.932 58.200 -0.090 0.000 1.171 81 S CB 0.545 63.701 63.200 -0.074 0.000 1.169 81 S HN 0.808 nan 8.310 nan 0.000 0.456 82 A N 3.368 126.132 122.820 -0.093 0.000 2.565 82 A HA 0.496 4.815 4.320 -0.002 0.000 0.237 82 A C 0.769 178.314 177.584 -0.065 0.000 1.053 82 A CA 0.615 52.600 52.037 -0.087 0.000 0.755 82 A CB -0.188 18.772 19.000 -0.067 0.000 0.980 82 A HN 1.004 nan 8.150 nan 0.000 0.506 83 T N 0.159 114.678 114.554 -0.059 0.000 2.907 83 T HA 0.619 4.968 4.350 -0.002 0.000 0.292 83 T C -2.355 172.340 174.700 -0.008 0.000 1.043 83 T CA -1.792 60.287 62.100 -0.036 0.000 1.003 83 T CB 1.867 70.709 68.868 -0.044 0.000 1.084 83 T HN 0.213 nan 8.240 nan 0.000 0.483 84 P HA -0.156 nan 4.420 nan 0.000 0.218 84 P C 1.731 179.051 177.300 0.034 0.000 1.146 84 P CA 1.408 64.519 63.100 0.018 0.000 0.813 84 P CB -0.040 31.668 31.700 0.013 0.000 0.778 85 S N -1.356 114.360 115.700 0.027 0.000 2.515 85 S HA -0.132 4.336 4.470 -0.002 0.000 0.231 85 S C 1.712 176.360 174.600 0.079 0.000 0.987 85 S CA 0.696 58.920 58.200 0.041 0.000 0.936 85 S CB -0.918 62.297 63.200 0.025 0.000 0.766 85 S HN 0.261 nan 8.310 nan 0.000 0.528 86 Q N 1.359 121.214 119.800 0.091 0.000 2.403 86 Q HA 0.247 4.586 4.340 -0.002 0.000 0.203 86 Q C -0.141 176.019 176.000 0.267 0.000 0.932 86 Q CA -0.109 55.816 55.803 0.203 0.000 0.945 86 Q CB 0.189 29.002 28.738 0.126 0.000 1.045 86 Q HN 0.445 nan 8.270 nan 0.000 0.511 87 S N 0.752 116.548 115.700 0.159 0.000 2.525 87 S HA 0.229 4.698 4.470 -0.002 0.000 0.285 87 S C -0.052 174.631 174.600 0.138 0.000 1.283 87 S CA -0.090 58.202 58.200 0.155 0.000 1.072 87 S CB 0.884 64.138 63.200 0.090 0.000 0.867 87 S HN 0.192 nan 8.310 nan 0.000 0.492 88 S N 1.523 117.313 115.700 0.150 0.000 2.654 88 S HA 0.443 4.912 4.470 -0.002 0.000 0.267 88 S C -1.800 172.801 174.600 0.000 0.000 1.151 88 S CA -0.702 57.492 58.200 -0.010 0.000 0.873 88 S CB 0.418 63.445 63.200 -0.289 0.000 1.181 88 S HN 0.423 nan 8.310 nan 0.000 0.489 89 V N 2.485 122.338 119.914 -0.102 0.000 2.448 89 V HA 0.563 4.682 4.120 -0.002 0.000 0.295 89 V C -1.502 174.500 176.094 -0.155 0.000 1.025 89 V CA -0.395 61.875 62.300 -0.049 0.000 0.859 89 V CB 0.903 32.736 31.823 0.016 0.000 0.988 89 V HN 0.748 nan 8.190 nan 0.000 0.431 90 Y N 4.056 124.343 120.300 -0.023 0.000 2.360 90 Y HA 0.706 5.255 4.550 -0.002 0.000 0.337 90 Y C -0.422 175.539 175.900 0.101 0.000 1.039 90 Y CA -0.787 57.418 58.100 0.175 0.000 1.109 90 Y CB 1.744 40.302 38.460 0.163 0.000 1.201 90 Y HN 0.511 nan 8.280 nan 0.000 0.458 91 F N 1.746 122.063 119.950 0.612 0.000 2.518 91 F HA 0.457 4.983 4.527 -0.002 0.000 0.323 91 F C -0.165 175.831 175.800 0.326 0.000 1.129 91 F CA -0.929 57.331 58.000 0.433 0.000 0.920 91 F CB 1.217 40.405 39.000 0.313 0.000 1.160 91 F HN 0.486 nan 8.300 nan 0.000 0.440 92 c N 3.142 121.719 118.600 -0.039 0.000 2.398 92 c HA 0.945 5.514 4.570 -0.002 0.000 0.364 92 c C -0.114 173.989 174.090 0.021 0.000 1.219 92 c CA -0.069 55.957 56.329 -0.505 0.000 2.312 92 c CB -0.092 41.883 42.510 -0.891 0.000 2.428 92 c HN 0.956 nan 8.230 nan 0.000 0.564 93 A N 3.112 125.939 122.820 0.012 0.000 2.539 93 A HA 0.810 5.128 4.320 -0.002 0.000 0.296 93 A C -0.398 177.264 177.584 0.130 0.000 1.073 93 A CA -0.071 51.925 52.037 -0.068 0.000 0.700 93 A CB 1.471 20.152 19.000 -0.532 0.000 1.296 93 A HN 1.561 nan 8.150 nan 0.000 0.405 94 S N 0.224 116.009 115.700 0.142 0.000 2.681 94 S HA 0.972 5.441 4.470 -0.002 0.000 0.299 94 S C 0.114 174.862 174.600 0.247 0.000 1.113 94 S CA -0.013 58.313 58.200 0.210 0.000 1.013 94 S CB 1.749 65.069 63.200 0.200 0.000 1.076 94 S HN 2.513 nan 8.310 nan 0.000 0.534 95 G N -0.901 107.928 108.800 0.049 0.000 2.322 95 G HA2 0.513 4.472 3.960 -0.002 0.000 0.295 95 G HA3 0.513 4.472 3.960 -0.002 0.000 0.295 95 G C -1.842 172.867 174.900 -0.319 0.000 1.369 95 G CA 0.006 44.901 45.100 -0.342 0.000 0.821 95 G HN 1.658 nan 8.290 nan 0.000 0.536 96 V N -0.251 119.488 119.914 -0.292 0.000 2.969 96 V HA 0.786 4.905 4.120 -0.002 0.000 0.304 96 V C 0.940 177.010 176.094 -0.040 0.000 1.192 96 V CA 1.392 63.633 62.300 -0.099 0.000 0.962 96 V CB 1.402 33.173 31.823 -0.086 0.000 1.045 96 V HN 2.997 nan 8.190 nan 0.000 0.428 97 G N 4.964 113.772 108.800 0.013 0.000 2.574 97 G HA2 -0.164 3.794 3.960 -0.002 0.000 0.286 97 G HA3 -0.164 3.794 3.960 -0.002 0.000 0.286 97 G C 0.974 175.880 174.900 0.010 0.000 1.212 97 G CA 0.312 45.419 45.100 0.012 0.000 0.979 97 G HN 2.239 nan 8.290 nan 0.000 0.557 98 G N -0.317 108.478 108.800 -0.009 0.000 2.920 98 G HA2 0.393 4.352 3.960 -0.002 0.000 0.208 98 G HA3 0.393 4.352 3.960 -0.002 0.000 0.208 98 G C 0.756 175.626 174.900 -0.049 0.000 1.159 98 G CA 1.439 46.522 45.100 -0.030 0.000 0.784 98 G HN 0.941 nan 8.290 nan 0.000 0.535 99 T N 1.172 115.702 114.554 -0.040 0.000 2.884 99 T HA 0.489 4.838 4.350 -0.002 0.000 0.298 99 T C -0.269 174.398 174.700 -0.055 0.000 0.998 99 T CA 0.263 62.349 62.100 -0.023 0.000 1.124 99 T CB 1.402 70.294 68.868 0.040 0.000 0.931 99 T HN -0.047 nan 8.240 nan 0.000 0.531 100 L N 3.456 124.640 121.223 -0.065 0.000 2.381 100 L HA 0.556 4.895 4.340 -0.002 0.000 0.274 100 L C -1.055 175.764 176.870 -0.085 0.000 0.988 100 L CA -0.935 53.797 54.840 -0.181 0.000 0.824 100 L CB 1.314 43.145 42.059 -0.380 0.000 1.263 100 L HN 0.604 nan 8.230 nan 0.000 0.410 109 G N 0.314 109.329 108.800 0.358 0.000 2.653 109 G HA2 0.460 4.418 3.960 -0.002 0.000 0.265 109 G HA3 0.460 4.418 3.960 -0.002 0.000 0.265 109 G C 0.597 175.724 174.900 0.377 0.000 1.237 109 G CA -0.057 45.210 45.100 0.278 0.000 0.946 109 G HN 1.004 nan 8.290 nan 0.000 0.522 110 A N -1.165 121.801 122.820 0.243 0.000 2.208 110 A HA 0.556 4.875 4.320 -0.002 0.000 0.209 110 A C 1.396 179.056 177.584 0.126 0.000 1.161 110 A CA 1.303 53.478 52.037 0.231 0.000 0.782 110 A CB -0.844 18.238 19.000 0.136 0.000 0.816 110 A HN 2.535 nan 8.150 nan 0.000 0.477 111 G N -2.180 106.544 108.800 -0.126 0.000 2.675 111 G HA2 0.106 4.065 3.960 -0.002 0.000 0.686 111 G HA3 0.106 4.065 3.960 -0.002 0.000 0.686 111 G C -0.515 174.230 174.900 -0.258 0.000 1.215 111 G CA -0.347 44.304 45.100 -0.747 0.000 0.777 111 G HN 0.627 nan 8.290 nan 0.000 0.638 112 T N 2.252 116.695 114.554 -0.184 0.000 2.847 112 T HA 0.532 4.881 4.350 -0.002 0.000 0.291 112 T C 0.471 175.196 174.700 0.041 0.000 0.998 112 T CA -0.684 61.421 62.100 0.009 0.000 0.967 112 T CB 0.901 69.838 68.868 0.115 0.000 0.954 112 T HN 0.667 nan 8.240 nan 0.000 0.441 113 R N 2.297 122.815 120.500 0.029 0.000 2.347 113 R HA 0.485 4.824 4.340 -0.002 0.000 0.304 113 R C -0.642 175.713 176.300 0.092 0.000 1.072 113 R CA -0.676 55.460 56.100 0.060 0.000 0.980 113 R CB 0.536 30.859 30.300 0.038 0.000 0.986 113 R HN 0.343 nan 8.270 nan 0.000 0.448 114 L N 1.765 123.080 121.223 0.153 0.000 2.356 114 L HA 0.385 4.724 4.340 -0.002 0.000 0.277 114 L C -0.802 176.137 176.870 0.115 0.000 0.996 114 L CA -0.003 54.916 54.840 0.133 0.000 0.822 114 L CB 2.184 44.349 42.059 0.177 0.000 1.256 114 L HN 0.498 nan 8.230 nan 0.000 0.413 115 S N 4.392 120.132 115.700 0.067 0.000 2.530 115 S HA 0.725 5.194 4.470 -0.002 0.000 0.322 115 S C -1.026 173.596 174.600 0.036 0.000 1.085 115 S CA -0.542 57.690 58.200 0.053 0.000 1.096 115 S CB 0.960 64.183 63.200 0.038 0.000 0.988 115 S HN 0.475 nan 8.310 nan 0.000 0.466 116 V N 7.158 127.095 119.914 0.038 0.000 2.394 116 V HA 0.482 4.600 4.120 -0.002 0.000 0.282 116 V C 0.163 176.266 176.094 0.014 0.000 1.031 116 V CA -0.532 61.779 62.300 0.018 0.000 0.881 116 V CB 0.967 32.799 31.823 0.016 0.000 0.982 116 V HN 0.818 nan 8.190 nan 0.000 0.451 117 L N 0.000 121.226 121.223 0.005 0.000 2.949 117 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 117 L CA 0.000 54.843 54.840 0.005 0.000 0.813 117 L CB 0.000 42.061 42.059 0.004 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502