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 2ewu_1_A DATA FIRST_RESID 1 DATA SEQUENCE APKAPADGLK MDKTKQPVVH NHSTHKAVKC GDCHHPVNGK EDYQKCATAG DATA SEQUENCE CHDNMDKKDK SAKGYYHAMH DKGTKFKSCV GCHLETAGAD AAKKKELTGC DATA SEQUENCE KGSKCHS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.468 177.584 -0.194 0.000 1.274 1 A CA 0.000 51.958 52.037 -0.132 0.000 0.836 1 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 2 P HA 0.480 nan 4.420 nan 0.000 0.268 2 P C -0.604 176.531 177.300 -0.274 0.000 1.208 2 P CA 0.146 63.015 63.100 -0.385 0.000 0.777 2 P CB 0.324 31.561 31.700 -0.773 0.000 0.875 3 K N 0.749 121.024 120.400 -0.208 0.000 2.156 3 K HA 0.691 5.011 4.320 -0.001 0.000 0.250 3 K C -0.339 176.164 176.600 -0.162 0.000 0.955 3 K CA -0.830 55.369 56.287 -0.146 0.000 0.855 3 K CB 1.446 33.883 32.500 -0.106 0.000 1.101 3 K HN 0.488 nan 8.250 nan 0.000 0.434 4 A N 3.233 125.973 122.820 -0.132 0.000 2.511 4 A HA 0.216 4.535 4.320 -0.001 0.000 0.242 4 A C -1.697 175.726 177.584 -0.268 0.000 1.069 4 A CA -0.706 51.185 52.037 -0.243 0.000 0.763 4 A CB -0.753 18.180 19.000 -0.111 0.000 1.001 4 A HN 0.584 nan 8.150 nan 0.000 0.498 5 P HA 0.450 nan 4.420 nan 0.000 0.277 5 P C -0.009 177.221 177.300 -0.117 0.000 1.271 5 P CA -0.203 62.776 63.100 -0.202 0.000 0.795 5 P CB 0.680 32.283 31.700 -0.161 0.000 1.101 6 A N 0.877 123.675 122.820 -0.037 0.000 2.507 6 A HA 0.090 4.409 4.320 -0.001 0.000 0.235 6 A C 0.340 177.957 177.584 0.056 0.000 1.070 6 A CA 0.020 52.061 52.037 0.008 0.000 0.768 6 A CB -0.706 18.300 19.000 0.010 0.000 1.011 6 A HN 0.518 nan 8.150 nan 0.000 0.502 7 D N -0.278 120.158 120.400 0.061 0.000 2.363 7 D HA 0.403 5.043 4.640 -0.001 0.000 0.240 7 D C 1.316 177.651 176.300 0.060 0.000 1.236 7 D CA 1.599 55.641 54.000 0.069 0.000 0.927 7 D CB 0.387 41.211 40.800 0.040 0.000 1.150 7 D HN 1.216 nan 8.370 nan 0.000 0.458 8 G N -0.037 108.796 108.800 0.056 0.000 2.132 8 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.234 8 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.234 8 G C 0.271 175.214 174.900 0.072 0.000 0.989 8 G CA 0.136 45.268 45.100 0.052 0.000 0.676 8 G HN 0.496 nan 8.290 nan 0.000 0.522 9 L N 0.567 121.853 121.223 0.105 0.000 2.462 9 L HA 0.523 4.863 4.340 -0.001 0.000 0.272 9 L C 0.667 177.606 176.870 0.115 0.000 1.166 9 L CA -0.309 54.606 54.840 0.124 0.000 0.880 9 L CB 0.480 42.657 42.059 0.196 0.000 1.142 9 L HN 0.165 nan 8.230 nan 0.000 0.473 10 K N 6.077 126.532 120.400 0.092 0.000 2.183 10 K HA 0.391 4.710 4.320 -0.001 0.000 0.274 10 K C -0.844 175.812 176.600 0.093 0.000 1.009 10 K CA -0.571 55.768 56.287 0.086 0.000 0.888 10 K CB 1.077 33.619 32.500 0.070 0.000 1.078 10 K HN 0.663 nan 8.250 nan 0.000 0.459 11 M N 4.344 124.003 119.600 0.098 0.000 2.084 11 M HA 0.109 4.589 4.480 -0.001 0.000 0.351 11 M C -0.552 175.822 176.300 0.124 0.000 1.240 11 M CA -0.221 55.148 55.300 0.116 0.000 1.083 11 M CB 0.871 33.538 32.600 0.112 0.000 1.593 11 M HN 0.537 nan 8.290 nan 0.000 0.463 12 D N 0.929 121.390 120.400 0.103 0.000 2.837 12 D HA 0.096 4.735 4.640 -0.001 0.000 0.340 12 D C 0.302 176.631 176.300 0.047 0.000 1.451 12 D CA -0.360 53.689 54.000 0.082 0.000 0.798 12 D CB 0.186 41.023 40.800 0.062 0.000 1.169 12 D HN 0.179 nan 8.370 nan 0.000 0.449 13 K N 0.228 120.646 120.400 0.028 0.000 2.432 13 K HA 0.072 4.391 4.320 -0.001 0.000 0.196 13 K C 1.033 177.626 176.600 -0.012 0.000 1.038 13 K CA 0.702 56.940 56.287 -0.081 0.000 0.986 13 K CB -0.113 32.154 32.500 -0.387 0.000 0.782 13 K HN 0.568 nan 8.250 nan 0.000 0.485 14 T N -2.976 111.626 114.554 0.081 0.000 2.888 14 T HA 0.370 4.719 4.350 -0.001 0.000 0.288 14 T C 0.530 175.286 174.700 0.095 0.000 1.063 14 T CA -0.875 61.290 62.100 0.109 0.000 1.010 14 T CB 1.876 70.863 68.868 0.198 0.000 1.214 14 T HN -0.154 nan 8.240 nan 0.000 0.533 15 K N 0.386 120.834 120.400 0.080 0.000 2.505 15 K HA 0.117 4.437 4.320 -0.001 0.000 0.192 15 K C 0.187 176.834 176.600 0.079 0.000 1.025 15 K CA 0.195 56.521 56.287 0.065 0.000 1.086 15 K CB 0.152 32.676 32.500 0.041 0.000 0.840 15 K HN 0.367 nan 8.250 nan 0.000 0.514 16 Q N 1.019 120.891 119.800 0.120 0.000 2.773 16 Q HA 0.213 4.552 4.340 -0.001 0.000 0.373 16 Q C -2.582 173.566 176.000 0.246 0.000 0.940 16 Q CA -1.740 54.157 55.803 0.155 0.000 1.015 16 Q CB 0.811 29.593 28.738 0.074 0.000 1.349 16 Q HN 0.137 nan 8.270 nan 0.000 0.413 17 P HA 0.209 nan 4.420 nan 0.000 0.272 17 P C -0.237 177.148 177.300 0.143 0.000 1.223 17 P CA -0.218 62.975 63.100 0.156 0.000 0.784 17 P CB 1.403 33.169 31.700 0.110 0.000 0.923 18 V N 1.992 121.963 119.914 0.096 0.000 2.760 18 V HA 0.210 4.330 4.120 -0.001 0.000 0.309 18 V C 0.132 176.255 176.094 0.049 0.000 1.077 18 V CA -0.874 61.444 62.300 0.030 0.000 0.910 18 V CB 2.475 34.257 31.823 -0.068 0.000 1.008 18 V HN 0.254 nan 8.190 nan 0.000 0.424 19 V N 3.243 123.185 119.914 0.047 0.000 2.509 19 V HA 0.376 4.495 4.120 -0.001 0.000 0.284 19 V C -0.449 175.704 176.094 0.098 0.000 1.047 19 V CA -0.363 61.980 62.300 0.071 0.000 0.952 19 V CB 1.244 33.097 31.823 0.051 0.000 0.988 19 V HN 0.933 nan 8.190 nan 0.000 0.469 20 H N 4.479 123.555 119.070 0.011 0.000 2.505 20 H HA 0.495 5.051 4.556 -0.001 0.000 0.338 20 H C -0.501 174.857 175.328 0.050 0.000 1.057 20 H CA -0.567 55.474 56.048 -0.013 0.000 1.202 20 H CB 1.001 30.708 29.762 -0.092 0.000 1.466 20 H HN 0.619 nan 8.280 nan 0.000 0.499 21 N N 3.723 122.151 118.700 -0.454 0.000 2.417 21 N HA 0.074 4.814 4.740 -0.001 0.000 0.274 21 N C 0.154 175.495 175.510 -0.282 0.000 0.987 21 N CA -0.389 52.536 53.050 -0.208 0.000 0.912 21 N CB 1.090 39.527 38.487 -0.083 0.000 1.177 21 N HN 0.776 nan 8.380 nan 0.000 0.490 22 H N 0.584 119.589 119.070 -0.108 0.000 2.423 22 H HA -0.112 4.444 4.556 -0.001 0.000 0.297 22 H C 1.988 177.349 175.328 0.055 0.000 1.075 22 H CA 2.029 58.094 56.048 0.028 0.000 1.342 22 H CB 0.386 30.200 29.762 0.087 0.000 1.395 22 H HN 0.591 nan 8.280 nan 0.000 0.530 23 S N -0.352 115.414 115.700 0.111 0.000 2.399 23 S HA -0.171 4.298 4.470 -0.001 0.000 0.231 23 S C 2.109 176.705 174.600 -0.006 0.000 1.022 23 S CA 1.387 59.621 58.200 0.056 0.000 0.983 23 S CB -0.733 62.484 63.200 0.028 0.000 0.803 23 S HN 0.594 nan 8.310 nan 0.000 0.480 24 T N -1.827 112.684 114.554 -0.071 0.000 3.118 24 T HA 0.101 4.450 4.350 -0.001 0.000 0.260 24 T C 0.803 175.273 174.700 -0.382 0.000 1.139 24 T CA 0.796 62.764 62.100 -0.220 0.000 1.085 24 T CB -0.581 68.116 68.868 -0.286 0.000 0.934 24 T HN 0.675 nan 8.240 nan 0.000 0.518 25 H N 0.584 119.622 119.070 -0.053 0.000 2.542 25 H HA 0.320 4.875 4.556 -0.001 0.000 0.283 25 H C 1.869 177.211 175.328 0.023 0.000 1.059 25 H CA -0.193 55.846 56.048 -0.015 0.000 1.162 25 H CB 0.337 30.084 29.762 -0.025 0.000 1.539 25 H HN 0.509 nan 8.280 nan 0.000 0.543 26 K N 0.197 120.648 120.400 0.086 0.000 2.362 26 K HA 0.051 4.371 4.320 -0.001 0.000 0.200 26 K C 1.715 178.359 176.600 0.073 0.000 1.046 26 K CA 1.147 57.490 56.287 0.094 0.000 0.952 26 K CB 0.148 32.687 32.500 0.065 0.000 0.753 26 K HN 0.177 nan 8.250 nan 0.000 0.466 27 A N 1.425 124.274 122.820 0.048 0.000 2.169 27 A HA 0.146 4.466 4.320 -0.001 0.000 0.212 27 A C 0.665 178.284 177.584 0.058 0.000 1.153 27 A CA 0.004 52.065 52.037 0.040 0.000 0.756 27 A CB 0.069 19.078 19.000 0.015 0.000 0.813 27 A HN 0.112 nan 8.150 nan 0.000 0.471 28 V N 1.769 121.734 119.914 0.085 0.000 2.498 28 V HA 0.162 4.282 4.120 -0.001 0.000 0.279 28 V C 0.509 176.660 176.094 0.094 0.000 1.048 28 V CA -0.810 61.544 62.300 0.090 0.000 0.967 28 V CB 1.158 33.050 31.823 0.116 0.000 0.988 28 V HN 0.622 nan 8.190 nan 0.000 0.473 29 K N 3.513 123.960 120.400 0.078 0.000 2.382 29 K HA 0.083 4.403 4.320 -0.001 0.000 0.275 29 K C 0.951 177.613 176.600 0.103 0.000 1.009 29 K CA -0.231 56.109 56.287 0.089 0.000 0.970 29 K CB 0.599 33.143 32.500 0.074 0.000 0.934 29 K HN 0.651 nan 8.250 nan 0.000 0.479 30 C N 2.899 122.293 119.300 0.155 0.000 2.401 30 C HA -0.098 4.361 4.460 -0.001 0.000 0.276 30 C C 2.407 177.473 174.990 0.127 0.000 1.233 30 C CA 1.144 60.306 59.018 0.239 0.000 1.753 30 C CB -1.406 26.556 27.740 0.371 0.000 2.029 30 C HN 1.047 nan 8.230 nan 0.000 0.478 31 G N -0.175 108.667 108.800 0.071 0.000 2.848 31 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.208 31 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.208 31 G C 0.954 175.806 174.900 -0.080 0.000 1.152 31 G CA 0.458 45.537 45.100 -0.034 0.000 0.789 31 G HN 0.471 nan 8.290 nan 0.000 0.531 32 D N -0.358 120.021 120.400 -0.034 0.000 2.224 32 D HA -0.023 4.617 4.640 -0.001 0.000 0.205 32 D C 2.158 178.380 176.300 -0.129 0.000 0.965 32 D CA 0.581 54.564 54.000 -0.027 0.000 0.852 32 D CB 0.093 40.906 40.800 0.022 0.000 0.947 32 D HN 0.336 nan 8.370 nan 0.000 0.494 33 C N -0.657 118.508 119.300 -0.225 0.000 2.480 33 C HA 0.092 4.551 4.460 -0.001 0.000 0.304 33 C C 1.059 175.718 174.990 -0.552 0.000 1.399 33 C CA -0.242 58.540 59.018 -0.393 0.000 1.900 33 C CB -0.540 26.886 27.740 -0.523 0.000 2.194 33 C HN 0.340 nan 8.230 nan 0.000 0.550 34 H N 2.371 121.218 119.070 -0.372 0.000 2.998 34 H HA 0.163 4.718 4.556 -0.001 0.000 0.241 34 H C 0.180 175.118 175.328 -0.650 0.000 1.852 34 H CA 0.216 55.883 56.048 -0.634 0.000 1.419 34 H CB -0.862 28.255 29.762 -1.076 0.000 1.793 34 H HN 0.723 nan 8.280 nan 0.000 0.553 35 H N -0.232 118.547 119.070 -0.486 0.000 2.597 35 H HA 0.316 4.871 4.556 -0.001 0.000 0.370 35 H C -2.697 172.396 175.328 -0.391 0.000 1.281 35 H CA -2.692 52.970 56.048 -0.643 0.000 1.422 35 H CB -0.184 28.656 29.762 -1.536 0.000 1.524 35 H HN 0.115 nan 8.280 nan 0.000 0.607 36 P HA 0.085 nan 4.420 nan 0.000 0.268 36 P C -0.885 176.512 177.300 0.163 0.000 1.205 36 P CA -0.039 63.085 63.100 0.040 0.000 0.771 36 P CB 0.732 32.495 31.700 0.104 0.000 0.858 37 V N 4.001 123.960 119.914 0.075 0.000 2.623 37 V HA 0.279 4.399 4.120 -0.001 0.000 0.304 37 V C 0.183 176.317 176.094 0.066 0.000 1.054 37 V CA -0.714 61.646 62.300 0.100 0.000 0.882 37 V CB 1.470 33.323 31.823 0.050 0.000 1.002 37 V HN 0.622 nan 8.190 nan 0.000 0.424 38 N N 3.590 122.334 118.700 0.072 0.000 2.708 38 N HA -0.228 4.512 4.740 -0.001 0.000 0.249 38 N C 1.167 176.707 175.510 0.050 0.000 1.097 38 N CA 1.614 54.695 53.050 0.053 0.000 0.710 38 N CB -0.939 37.572 38.487 0.038 0.000 1.032 38 N HN 1.649 nan 8.380 nan 0.000 0.551 39 G N -1.331 107.507 108.800 0.063 0.000 2.176 39 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.253 39 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.253 39 G C -0.113 174.819 174.900 0.052 0.000 0.979 39 G CA 0.835 45.970 45.100 0.058 0.000 0.641 39 G HN 0.523 nan 8.290 nan 0.000 0.530 40 K N 0.720 121.147 120.400 0.046 0.000 2.397 40 K HA 0.433 4.752 4.320 -0.001 0.000 0.253 40 K C -0.250 176.363 176.600 0.020 0.000 0.932 40 K CA -0.807 55.506 56.287 0.043 0.000 0.795 40 K CB 2.041 34.566 32.500 0.043 0.000 1.159 40 K HN 0.300 nan 8.250 nan 0.000 0.424 41 E N 1.969 122.185 120.200 0.026 0.000 2.529 41 E HA -0.107 4.243 4.350 -0.001 0.000 0.259 41 E C -0.631 175.918 176.600 -0.085 0.000 0.966 41 E CA 0.608 56.966 56.400 -0.070 0.000 0.937 41 E CB 0.435 30.140 29.700 0.007 0.000 0.923 41 E HN 0.323 nan 8.360 nan 0.000 0.468 42 D N 2.779 123.014 120.400 -0.275 0.000 2.349 42 D HA 0.088 4.728 4.640 -0.001 0.000 0.232 42 D C -0.619 175.504 176.300 -0.294 0.000 1.071 42 D CA -0.379 53.509 54.000 -0.187 0.000 0.832 42 D CB 0.609 41.296 40.800 -0.189 0.000 1.086 42 D HN 0.471 nan 8.370 nan 0.000 0.504 43 Y N 1.533 121.780 120.300 -0.087 0.000 2.524 43 Y HA 0.130 4.679 4.550 -0.000 0.000 0.266 43 Y C 1.219 177.074 175.900 -0.074 0.000 1.180 43 Y CA -0.319 57.686 58.100 -0.159 0.000 1.244 43 Y CB 0.465 38.764 38.460 -0.269 0.000 1.125 43 Y HN 0.216 nan 8.280 nan 0.000 0.524 44 Q N 0.826 120.661 119.800 0.059 0.000 2.492 44 Q HA 0.088 4.427 4.340 -0.001 0.000 0.238 44 Q C 0.061 176.108 176.000 0.079 0.000 1.045 44 Q CA -0.243 55.593 55.803 0.054 0.000 0.934 44 Q CB 0.680 29.436 28.738 0.030 0.000 1.276 44 Q HN 0.202 nan 8.270 nan 0.000 0.521 45 K N 0.320 120.766 120.400 0.077 0.000 2.485 45 K HA -0.069 4.251 4.320 -0.001 0.000 0.277 45 K C 0.751 177.418 176.600 0.113 0.000 0.990 45 K CA -0.388 55.957 56.287 0.097 0.000 0.994 45 K CB 0.383 32.928 32.500 0.075 0.000 0.906 45 K HN 0.726 nan 8.250 nan 0.000 0.488 46 C N 1.715 121.105 119.300 0.150 0.000 2.422 46 C HA -0.124 4.336 4.460 -0.001 0.000 0.279 46 C C 1.997 177.171 174.990 0.307 0.000 1.305 46 C CA 0.898 60.052 59.018 0.226 0.000 1.757 46 C CB -0.931 26.923 27.740 0.191 0.000 1.962 46 C HN 0.855 nan 8.230 nan 0.000 0.499 47 A N -0.066 122.886 122.820 0.220 0.000 2.415 47 A HA 0.249 4.568 4.320 -0.001 0.000 0.248 47 A C 0.783 178.396 177.584 0.049 0.000 1.299 47 A CA 0.117 52.225 52.037 0.119 0.000 0.899 47 A CB -0.521 18.394 19.000 -0.142 0.000 0.997 47 A HN 0.493 nan 8.150 nan 0.000 0.506 48 T N 1.977 116.565 114.554 0.058 0.000 2.934 48 T HA 0.289 4.638 4.350 -0.001 0.000 0.321 48 T C 0.886 175.595 174.700 0.015 0.000 1.080 48 T CA 0.609 62.725 62.100 0.027 0.000 1.132 48 T CB 0.388 69.272 68.868 0.028 0.000 1.039 48 T HN 0.695 nan 8.240 nan 0.000 0.543 49 A N 2.200 125.023 122.820 0.005 0.000 2.567 49 A HA 0.452 4.772 4.320 -0.001 0.000 0.240 49 A C 1.708 179.290 177.584 -0.003 0.000 1.053 49 A CA 0.303 52.341 52.037 0.001 0.000 0.755 49 A CB -0.914 18.086 19.000 -0.000 0.000 0.978 49 A HN 1.702 nan 8.150 nan 0.000 0.507 50 G N 0.553 109.349 108.800 -0.008 0.000 2.225 50 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.254 50 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.254 50 G C 0.769 175.642 174.900 -0.046 0.000 0.988 50 G CA 0.604 45.694 45.100 -0.017 0.000 0.625 50 G HN 1.046 nan 8.290 nan 0.000 0.527 51 C N -0.443 118.822 119.300 -0.058 0.000 1.852 51 C HA 0.562 5.022 4.460 -0.001 0.000 0.078 51 C C 1.164 176.019 174.990 -0.226 0.000 2.701 51 C CA -0.147 58.776 59.018 -0.158 0.000 1.837 51 C CB -0.393 27.315 27.740 -0.053 0.000 2.595 51 C HN 0.477 nan 8.230 nan 0.000 0.275 52 H N 1.939 121.095 119.070 0.142 0.000 2.640 52 H HA 0.135 4.690 4.556 -0.001 0.000 0.220 52 H C -0.210 175.229 175.328 0.186 0.000 1.852 52 H CA 0.257 56.426 56.048 0.202 0.000 1.275 52 H CB -0.562 29.366 29.762 0.277 0.000 1.675 52 H HN 0.651 nan 8.280 nan 0.000 0.523 53 D N -1.102 119.380 120.400 0.137 0.000 2.340 53 D HA -0.093 4.546 4.640 -0.001 0.000 0.217 53 D C 0.413 176.754 176.300 0.069 0.000 1.081 53 D CA -0.246 53.794 54.000 0.067 0.000 0.842 53 D CB 0.163 40.978 40.800 0.025 0.000 0.934 53 D HN 0.050 nan 8.370 nan 0.000 0.511 54 N N 1.238 120.011 118.700 0.122 0.000 2.420 54 N HA 0.056 4.796 4.740 -0.001 0.000 0.249 54 N C 0.311 175.907 175.510 0.142 0.000 1.033 54 N CA -0.202 52.912 53.050 0.107 0.000 0.944 54 N CB 0.768 39.318 38.487 0.105 0.000 1.113 54 N HN -0.059 nan 8.380 nan 0.000 0.502 55 M N 0.841 120.494 119.600 0.089 0.000 2.530 55 M HA 0.075 4.554 4.480 -0.001 0.000 0.231 55 M C 0.157 176.510 176.300 0.089 0.000 1.180 55 M CA 0.068 55.426 55.300 0.098 0.000 0.985 55 M CB -0.820 31.798 32.600 0.030 0.000 1.623 55 M HN 0.426 nan 8.290 nan 0.000 0.475 56 D N 2.291 122.736 120.400 0.075 0.000 2.336 56 D HA 0.033 4.673 4.640 -0.001 0.000 0.249 56 D C 0.913 177.237 176.300 0.039 0.000 1.213 56 D CA 0.115 54.137 54.000 0.037 0.000 0.870 56 D CB 1.135 41.946 40.800 0.018 0.000 1.076 56 D HN 0.392 nan 8.370 nan 0.000 0.483 57 K N 2.960 123.342 120.400 -0.030 0.000 2.504 57 K HA -0.054 4.266 4.320 -0.001 0.000 0.195 57 K C 0.927 177.386 176.600 -0.236 0.000 1.036 57 K CA 0.660 56.851 56.287 -0.161 0.000 0.984 57 K CB 0.279 32.524 32.500 -0.426 0.000 0.788 57 K HN 0.209 nan 8.250 nan 0.000 0.488 58 K N 0.964 121.290 120.400 -0.124 0.000 2.379 58 K HA 0.001 4.321 4.320 -0.001 0.000 0.194 58 K C -0.168 176.417 176.600 -0.025 0.000 1.031 58 K CA 0.081 56.313 56.287 -0.091 0.000 1.037 58 K CB 0.087 32.539 32.500 -0.079 0.000 0.824 58 K HN 0.196 nan 8.250 nan 0.000 0.516 59 D N 1.290 121.697 120.400 0.012 0.000 2.424 59 D HA -0.012 4.628 4.640 -0.001 0.000 0.244 59 D C 0.473 176.762 176.300 -0.020 0.000 1.134 59 D CA 0.381 54.388 54.000 0.010 0.000 0.881 59 D CB 0.753 41.583 40.800 0.049 0.000 1.191 59 D HN -0.224 nan 8.370 nan 0.000 0.445 60 K N 1.619 121.934 120.400 -0.140 0.000 2.438 60 K HA 0.114 4.434 4.320 -0.001 0.000 0.205 60 K C 0.334 176.661 176.600 -0.455 0.000 1.033 60 K CA -0.222 55.794 56.287 -0.452 0.000 1.089 60 K CB 0.089 32.398 32.500 -0.319 0.000 0.857 60 K HN 0.481 nan 8.250 nan 0.000 0.522 61 S N -0.080 115.521 115.700 -0.165 0.000 2.641 61 S HA 0.338 4.807 4.470 -0.001 0.000 0.261 61 S C 1.393 176.024 174.600 0.051 0.000 1.257 61 S CA 0.055 58.221 58.200 -0.057 0.000 0.983 61 S CB 1.302 64.498 63.200 -0.006 0.000 0.990 61 S HN 0.155 nan 8.310 nan 0.000 0.572 62 A N 0.181 123.054 122.820 0.087 0.000 2.216 62 A HA 0.067 4.387 4.320 -0.001 0.000 0.214 62 A C 1.862 179.518 177.584 0.120 0.000 1.160 62 A CA 0.826 52.957 52.037 0.157 0.000 0.725 62 A CB -0.617 18.434 19.000 0.086 0.000 0.784 62 A HN 0.848 nan 8.150 nan 0.000 0.472 63 K N -0.382 120.086 120.400 0.112 0.000 2.379 63 K HA 0.097 4.417 4.320 -0.001 0.000 0.194 63 K C 0.924 177.682 176.600 0.262 0.000 1.031 63 K CA 0.291 56.644 56.287 0.109 0.000 1.037 63 K CB 0.261 32.797 32.500 0.060 0.000 0.824 63 K HN 0.360 nan 8.250 nan 0.000 0.516 64 G N 0.634 109.617 108.800 0.305 0.000 2.356 64 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.273 64 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.273 64 G C 0.060 175.213 174.900 0.421 0.000 1.213 64 G CA -0.185 45.109 45.100 0.323 0.000 0.955 64 G HN 0.204 nan 8.290 nan 0.000 0.454 65 Y N 3.586 124.038 120.300 0.254 0.000 2.133 65 Y HA -0.212 4.338 4.550 -0.001 0.000 0.287 65 Y C 2.375 178.386 175.900 0.186 0.000 1.134 65 Y CA 1.846 60.064 58.100 0.196 0.000 1.133 65 Y CB -0.172 38.391 38.460 0.172 0.000 0.987 65 Y HN 0.658 nan 8.280 nan 0.000 0.502 66 Y N 0.212 120.624 120.300 0.186 0.000 2.114 66 Y HA -0.369 4.181 4.550 -0.000 0.000 0.282 66 Y C 2.752 178.756 175.900 0.172 0.000 1.165 66 Y CA 2.434 60.628 58.100 0.156 0.000 1.148 66 Y CB -1.048 37.475 38.460 0.105 0.000 0.972 66 Y HN 0.420 nan 8.280 nan 0.000 0.504 67 H N -0.005 119.219 119.070 0.257 0.000 2.353 67 H HA -0.178 4.378 4.556 -0.001 0.000 0.298 67 H C 2.081 177.382 175.328 -0.045 0.000 1.103 67 H CA 1.995 58.127 56.048 0.140 0.000 1.293 67 H CB -0.564 29.286 29.762 0.147 0.000 1.372 67 H HN 0.383 nan 8.280 nan 0.000 0.501 68 A N 0.189 122.857 122.820 -0.254 0.000 2.067 68 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 68 A C 1.987 179.264 177.584 -0.512 0.000 1.158 68 A CA 1.632 53.383 52.037 -0.476 0.000 0.661 68 A CB -0.265 18.320 19.000 -0.693 0.000 0.801 68 A HN 0.473 nan 8.150 nan 0.000 0.452 69 M N -2.014 117.262 119.600 -0.540 0.000 2.516 69 M HA 0.157 4.636 4.480 -0.001 0.000 0.259 69 M C 1.061 176.887 176.300 -0.790 0.000 1.146 69 M CA 1.086 55.970 55.300 -0.694 0.000 1.122 69 M CB -0.901 31.191 32.600 -0.846 0.000 1.341 69 M HN 0.569 nan 8.290 nan 0.000 0.478 70 H N -0.980 117.787 119.070 -0.505 0.000 3.205 70 H HA 0.241 4.796 4.556 -0.000 0.000 0.252 70 H C -0.180 175.002 175.328 -0.243 0.000 1.015 70 H CA -0.226 55.570 56.048 -0.420 0.000 1.192 70 H CB 0.728 30.093 29.762 -0.662 0.000 1.474 70 H HN 0.112 nan 8.280 nan 0.000 0.484 71 D N 1.007 121.319 120.400 -0.147 0.000 2.294 71 D HA 0.234 4.873 4.640 -0.001 0.000 0.250 71 D C 0.029 176.267 176.300 -0.102 0.000 1.058 71 D CA -0.311 53.652 54.000 -0.061 0.000 0.950 71 D CB 1.461 42.265 40.800 0.007 0.000 1.158 71 D HN 0.112 nan 8.370 nan 0.000 0.453 72 K N -0.507 119.875 120.400 -0.031 0.000 2.109 72 K HA 0.525 4.845 4.320 -0.001 0.000 0.243 72 K C 0.826 177.412 176.600 -0.022 0.000 1.006 72 K CA -0.658 55.609 56.287 -0.033 0.000 0.917 72 K CB 0.973 33.469 32.500 -0.007 0.000 1.081 72 K HN 0.552 nan 8.250 nan 0.000 0.468 73 G N 0.777 109.557 108.800 -0.033 0.000 2.143 73 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.248 73 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.248 73 G C 0.144 175.019 174.900 -0.041 0.000 0.991 73 G CA 0.642 45.726 45.100 -0.027 0.000 0.689 73 G HN 0.690 nan 8.290 nan 0.000 0.522 74 T N -2.697 111.808 114.554 -0.081 0.000 2.918 74 T HA 0.613 4.963 4.350 -0.001 0.000 0.283 74 T C 1.244 175.822 174.700 -0.203 0.000 1.001 74 T CA 0.200 62.230 62.100 -0.117 0.000 1.041 74 T CB 2.222 70.984 68.868 -0.178 0.000 1.028 74 T HN 0.229 nan 8.240 nan 0.000 0.511 75 K N -0.109 120.094 120.400 -0.328 0.000 2.147 75 K HA 0.005 4.325 4.320 -0.001 0.000 0.205 75 K C -0.490 175.589 176.600 -0.870 0.000 1.049 75 K CA 0.898 56.815 56.287 -0.617 0.000 0.936 75 K CB -0.085 31.911 32.500 -0.840 0.000 0.722 75 K HN 0.606 nan 8.250 nan 0.000 0.446 76 F N 1.356 121.220 119.950 -0.143 0.000 2.508 76 F HA 0.368 4.895 4.527 -0.001 0.000 0.325 76 F C -0.118 175.597 175.800 -0.142 0.000 1.090 76 F CA -1.148 56.770 58.000 -0.136 0.000 0.945 76 F CB 1.324 40.225 39.000 -0.165 0.000 1.156 76 F HN -0.346 nan 8.300 nan 0.000 0.463 77 K N 1.629 122.046 120.400 0.030 0.000 2.448 77 K HA 0.235 4.555 4.320 -0.001 0.000 0.278 77 K C 0.388 176.926 176.600 -0.103 0.000 1.009 77 K CA -0.193 56.065 56.287 -0.049 0.000 0.995 77 K CB 0.590 33.072 32.500 -0.030 0.000 0.917 77 K HN 0.818 nan 8.250 nan 0.000 0.481 78 S N 1.176 116.771 115.700 -0.175 0.000 2.655 78 S HA 0.060 4.530 4.470 -0.001 0.000 0.265 78 S C 1.471 175.883 174.600 -0.314 0.000 1.240 78 S CA -0.944 57.090 58.200 -0.276 0.000 0.986 78 S CB 0.908 63.910 63.200 -0.330 0.000 0.985 78 S HN 0.728 nan 8.310 nan 0.000 0.562 79 C N 0.386 119.425 119.300 -0.437 0.000 2.376 79 C HA -0.096 4.363 4.460 -0.001 0.000 0.275 79 C C 2.754 177.380 174.990 -0.607 0.000 1.200 79 C CA 0.785 59.463 59.018 -0.566 0.000 1.756 79 C CB -1.827 25.532 27.740 -0.636 0.000 2.050 79 C HN 0.765 nan 8.230 nan 0.000 0.460 80 V N 1.356 120.997 119.914 -0.455 0.000 2.453 80 V HA -0.040 4.080 4.120 -0.001 0.000 0.247 80 V C 2.699 178.711 176.094 -0.136 0.000 1.048 80 V CA 2.277 64.416 62.300 -0.268 0.000 1.049 80 V CB -1.558 30.157 31.823 -0.181 0.000 0.672 80 V HN 0.681 nan 8.190 nan 0.000 0.457 81 G N -1.237 107.476 108.800 -0.146 0.000 2.446 81 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.217 81 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.217 81 G C 1.912 176.791 174.900 -0.036 0.000 1.168 81 G CA 1.255 46.307 45.100 -0.079 0.000 0.771 81 G HN 0.531 nan 8.290 nan 0.000 0.551 82 C N 0.169 119.443 119.300 -0.043 0.000 2.429 82 C HA -0.011 4.449 4.460 -0.001 0.000 0.277 82 C C 2.544 177.615 174.990 0.136 0.000 1.262 82 C CA 1.339 60.379 59.018 0.037 0.000 1.733 82 C CB -1.375 26.394 27.740 0.049 0.000 2.010 82 C HN 0.630 nan 8.230 nan 0.000 0.483 83 H N -0.260 118.790 119.070 -0.033 0.000 2.422 83 H HA -0.106 4.450 4.556 -0.001 0.000 0.298 83 H C 2.207 177.521 175.328 -0.022 0.000 1.098 83 H CA 1.550 57.583 56.048 -0.025 0.000 1.315 83 H CB -0.093 29.650 29.762 -0.031 0.000 1.382 83 H HN 0.464 nan 8.280 nan 0.000 0.523 84 L N 0.632 121.918 121.223 0.104 0.000 2.046 84 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 84 L C 2.338 179.228 176.870 0.032 0.000 1.077 84 L CA 1.282 56.152 54.840 0.051 0.000 0.747 84 L CB -0.222 41.854 42.059 0.029 0.000 0.896 84 L HN 0.338 nan 8.230 nan 0.000 0.432 85 E N -0.719 119.500 120.200 0.031 0.000 2.072 85 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 85 E C 2.086 178.692 176.600 0.011 0.000 0.985 85 E CA 1.699 58.109 56.400 0.017 0.000 0.801 85 E CB -0.090 29.619 29.700 0.015 0.000 0.750 85 E HN 0.442 nan 8.360 nan 0.000 0.452 86 T N 0.901 115.463 114.554 0.015 0.000 2.746 86 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 86 T C 1.992 176.676 174.700 -0.026 0.000 1.039 86 T CA 1.295 63.387 62.100 -0.015 0.000 1.142 86 T CB -0.205 68.638 68.868 -0.042 0.000 0.866 86 T HN 0.243 nan 8.240 nan 0.000 0.444 87 A N 0.717 123.526 122.820 -0.019 0.000 1.969 87 A HA 0.378 4.697 4.320 -0.001 0.000 0.218 87 A C 1.959 179.536 177.584 -0.011 0.000 1.169 87 A CA 1.595 53.620 52.037 -0.020 0.000 0.635 87 A CB -1.326 17.669 19.000 -0.008 0.000 0.810 87 A HN 0.738 nan 8.150 nan 0.000 0.445 88 G N -1.025 107.773 108.800 -0.003 0.000 2.622 88 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.307 88 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.307 88 G C 1.192 176.092 174.900 -0.000 0.000 1.226 88 G CA 1.308 46.407 45.100 -0.002 0.000 0.997 88 G HN 1.603 nan 8.290 nan 0.000 0.551 89 A N -0.099 122.720 122.820 -0.002 0.000 2.275 89 A HA 0.425 4.744 4.320 -0.001 0.000 0.212 89 A C 0.939 178.522 177.584 -0.002 0.000 1.201 89 A CA 1.349 53.386 52.037 -0.000 0.000 0.843 89 A CB -0.022 18.977 19.000 -0.001 0.000 0.873 89 A HN 0.703 nan 8.150 nan 0.000 0.492 90 D N 0.725 121.122 120.400 -0.005 0.000 2.374 90 D HA 0.454 5.094 4.640 -0.001 0.000 0.240 90 D C 1.191 177.488 176.300 -0.004 0.000 1.229 90 D CA 0.485 54.481 54.000 -0.007 0.000 0.895 90 D CB 1.161 41.953 40.800 -0.013 0.000 1.046 90 D HN 0.132 nan 8.370 nan 0.000 0.498 91 A N 4.079 126.899 122.820 -0.001 0.000 1.972 91 A HA -0.045 4.275 4.320 -0.001 0.000 0.219 91 A C 2.095 179.681 177.584 0.002 0.000 1.169 91 A CA 1.668 53.707 52.037 0.003 0.000 0.635 91 A CB -0.357 18.646 19.000 0.005 0.000 0.810 91 A HN 0.628 nan 8.150 nan 0.000 0.446 92 A N -0.279 122.540 122.820 -0.002 0.000 1.873 92 A HA -0.120 4.199 4.320 -0.001 0.000 0.215 92 A C 2.095 179.674 177.584 -0.009 0.000 1.186 92 A CA 1.653 53.688 52.037 -0.004 0.000 0.616 92 A CB -0.328 18.668 19.000 -0.007 0.000 0.823 92 A HN 0.326 nan 8.150 nan 0.000 0.442 93 K N 0.146 120.536 120.400 -0.016 0.000 2.148 93 K HA -0.062 4.257 4.320 -0.001 0.000 0.204 93 K C 1.868 178.458 176.600 -0.016 0.000 1.050 93 K CA 1.192 57.462 56.287 -0.028 0.000 0.942 93 K CB -0.248 32.228 32.500 -0.039 0.000 0.724 93 K HN 0.514 nan 8.250 nan 0.000 0.446 94 K N 0.879 121.279 120.400 -0.001 0.000 2.057 94 K HA -0.185 4.135 4.320 -0.001 0.000 0.207 94 K C 2.118 178.732 176.600 0.024 0.000 1.049 94 K CA 1.348 57.644 56.287 0.015 0.000 0.931 94 K CB -0.067 32.443 32.500 0.017 0.000 0.714 94 K HN -0.099 nan 8.250 nan 0.000 0.440 95 K N 1.877 122.288 120.400 0.019 0.000 2.026 95 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 95 K C 1.672 178.290 176.600 0.029 0.000 1.048 95 K CA 1.728 58.031 56.287 0.027 0.000 0.929 95 K CB -0.075 32.437 32.500 0.021 0.000 0.713 95 K HN 0.137 nan 8.250 nan 0.000 0.439 96 E N -0.274 119.933 120.200 0.011 0.000 2.077 96 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 96 E C 1.817 178.423 176.600 0.011 0.000 0.989 96 E CA 1.456 57.858 56.400 0.003 0.000 0.800 96 E CB -0.012 29.674 29.700 -0.024 0.000 0.746 96 E HN 0.291 nan 8.360 nan 0.000 0.452 97 L N -0.547 120.681 121.223 0.009 0.000 2.556 97 L HA 0.081 4.421 4.340 -0.001 0.000 0.226 97 L C 1.956 178.941 176.870 0.192 0.000 1.089 97 L CA 0.925 55.790 54.840 0.043 0.000 0.864 97 L CB 0.417 42.396 42.059 -0.134 0.000 1.067 97 L HN 0.189 nan 8.230 nan 0.000 0.477 98 T N -4.442 110.176 114.554 0.107 0.000 3.087 98 T HA 0.206 4.555 4.350 -0.001 0.000 0.283 98 T C 0.912 175.667 174.700 0.092 0.000 0.956 98 T CA 0.090 62.250 62.100 0.099 0.000 0.894 98 T CB 0.236 69.151 68.868 0.079 0.000 1.160 98 T HN 0.073 nan 8.240 nan 0.000 0.532 99 G N 0.224 109.077 108.800 0.087 0.000 2.441 99 G HA2 0.341 4.301 3.960 -0.001 0.000 0.243 99 G HA3 0.341 4.301 3.960 -0.001 0.000 0.243 99 G C 0.965 175.950 174.900 0.140 0.000 1.281 99 G CA -0.270 44.886 45.100 0.093 0.000 0.854 99 G HN 0.451 nan 8.290 nan 0.000 0.560 100 C N 0.477 119.858 119.300 0.136 0.000 2.481 100 C HA 0.206 4.665 4.460 -0.001 0.000 0.275 100 C C 1.283 176.369 174.990 0.159 0.000 1.419 100 C CA 0.356 59.480 59.018 0.176 0.000 1.773 100 C CB -1.520 26.284 27.740 0.106 0.000 1.862 100 C HN 0.773 nan 8.230 nan 0.000 0.530 101 K N -1.143 119.329 120.400 0.120 0.000 2.509 101 K HA 0.545 4.865 4.320 -0.001 0.000 0.266 101 K C 0.357 177.013 176.600 0.093 0.000 0.987 101 K CA -0.058 56.293 56.287 0.107 0.000 0.868 101 K CB 1.096 33.632 32.500 0.060 0.000 1.421 101 K HN 0.076 nan 8.250 nan 0.000 0.444 102 G N 0.457 109.308 108.800 0.085 0.000 2.203 102 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.263 102 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.263 102 G C -0.034 174.902 174.900 0.061 0.000 1.012 102 G CA 0.791 45.929 45.100 0.062 0.000 0.749 102 G HN 1.070 nan 8.290 nan 0.000 0.512 103 S N -1.825 113.922 115.700 0.078 0.000 2.786 103 S HA 0.705 5.174 4.470 -0.001 0.000 0.307 103 S C 1.105 175.730 174.600 0.042 0.000 1.121 103 S CA -0.174 58.062 58.200 0.060 0.000 0.975 103 S CB 1.525 64.771 63.200 0.076 0.000 1.220 103 S HN 0.147 nan 8.310 nan 0.000 0.550 104 K N -0.572 119.844 120.400 0.026 0.000 2.365 104 K HA 0.064 4.384 4.320 -0.001 0.000 0.199 104 K C 1.505 178.104 176.600 -0.001 0.000 1.045 104 K CA 0.789 57.085 56.287 0.015 0.000 0.962 104 K CB -0.475 32.030 32.500 0.008 0.000 0.759 104 K HN 0.553 nan 8.250 nan 0.000 0.469 105 C N -0.283 118.991 119.300 -0.043 0.000 2.541 105 C HA 0.101 4.561 4.460 -0.001 0.000 0.284 105 C C 0.873 175.721 174.990 -0.237 0.000 1.341 105 C CA -0.072 58.827 59.018 -0.198 0.000 1.732 105 C CB -0.339 27.176 27.740 -0.376 0.000 2.126 105 C HN 0.351 nan 8.230 nan 0.000 0.505 106 H N 0.668 119.773 119.070 0.059 0.000 2.609 106 H HA 0.368 4.924 4.556 -0.000 0.000 0.344 106 H C 0.042 175.400 175.328 0.050 0.000 1.040 106 H CA -0.145 55.940 56.048 0.060 0.000 1.216 106 H CB 1.597 31.403 29.762 0.073 0.000 1.529 106 H HN 0.360 nan 8.280 nan 0.000 0.519 107 S N 0.000 115.801 115.700 0.168 0.000 2.498 107 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 107 S CA 0.000 58.261 58.200 0.102 0.000 1.107 107 S CB 0.000 63.247 63.200 0.079 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517