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 2yxc_1_A DATA FIRST_RESID 1 DATA SEQUENCE APKAPADGLK MDKTKQPVVF NHSTMKAVKC 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 0.000 177.464 177.584 -0.200 0.000 1.274 1 A CA 0.000 51.951 52.037 -0.143 0.000 0.836 1 A CB 0.000 18.937 19.000 -0.104 0.000 0.831 2 P HA 0.405 nan 4.420 nan 0.000 0.268 2 P C -0.658 176.485 177.300 -0.263 0.000 1.208 2 P CA 0.094 62.964 63.100 -0.384 0.000 0.777 2 P CB 0.335 31.573 31.700 -0.770 0.000 0.875 3 K N 0.828 121.109 120.400 -0.200 0.000 2.164 3 K HA 0.641 4.961 4.320 -0.001 0.000 0.258 3 K C -0.382 176.126 176.600 -0.153 0.000 0.951 3 K CA -0.853 55.351 56.287 -0.139 0.000 0.844 3 K CB 1.836 34.274 32.500 -0.104 0.000 1.099 3 K HN 0.537 nan 8.250 nan 0.000 0.435 4 A N 4.176 126.915 122.820 -0.135 0.000 2.488 4 A HA 0.216 4.535 4.320 -0.001 0.000 0.249 4 A C -1.744 175.687 177.584 -0.254 0.000 1.083 4 A CA -0.868 51.019 52.037 -0.249 0.000 0.768 4 A CB -0.622 18.292 19.000 -0.143 0.000 1.017 4 A HN 0.512 nan 8.150 nan 0.000 0.496 5 P HA 0.421 nan 4.420 nan 0.000 0.275 5 P C 0.063 177.319 177.300 -0.074 0.000 1.266 5 P CA -0.186 62.820 63.100 -0.156 0.000 0.793 5 P CB 0.577 32.224 31.700 -0.090 0.000 1.074 6 A N 0.993 123.810 122.820 -0.006 0.000 2.448 6 A HA 0.101 4.421 4.320 -0.001 0.000 0.239 6 A C 0.384 178.017 177.584 0.083 0.000 1.080 6 A CA -0.060 51.995 52.037 0.029 0.000 0.779 6 A CB -0.594 18.421 19.000 0.024 0.000 1.026 6 A HN 0.526 nan 8.150 nan 0.000 0.499 7 D N -0.367 120.076 120.400 0.072 0.000 2.369 7 D HA 0.395 5.035 4.640 -0.001 0.000 0.241 7 D C 1.317 177.660 176.300 0.072 0.000 1.271 7 D CA 1.547 55.593 54.000 0.076 0.000 0.942 7 D CB 0.279 41.094 40.800 0.024 0.000 1.129 7 D HN 1.228 nan 8.370 nan 0.000 0.476 8 G N -0.528 108.309 108.800 0.062 0.000 2.137 8 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.237 8 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.237 8 G C 0.067 175.023 174.900 0.094 0.000 1.002 8 G CA 0.085 45.221 45.100 0.060 0.000 0.702 8 G HN 0.396 nan 8.290 nan 0.000 0.515 9 L N 0.931 122.244 121.223 0.150 0.000 2.410 9 L HA 0.518 4.858 4.340 -0.001 0.000 0.273 9 L C 0.656 177.621 176.870 0.158 0.000 1.152 9 L CA -0.084 54.862 54.840 0.176 0.000 0.855 9 L CB 0.322 42.549 42.059 0.280 0.000 1.129 9 L HN 0.205 nan 8.230 nan 0.000 0.463 10 K N 6.624 127.095 120.400 0.118 0.000 2.276 10 K HA 0.371 4.691 4.320 -0.001 0.000 0.285 10 K C -0.725 175.939 176.600 0.106 0.000 1.062 10 K CA -0.058 56.291 56.287 0.102 0.000 0.918 10 K CB 0.788 33.335 32.500 0.078 0.000 1.055 10 K HN 0.619 nan 8.250 nan 0.000 0.477 11 M N 3.686 123.355 119.600 0.114 0.000 2.061 11 M HA 0.111 4.590 4.480 -0.001 0.000 0.346 11 M C -0.656 175.721 176.300 0.128 0.000 1.112 11 M CA -0.436 54.938 55.300 0.123 0.000 1.021 11 M CB 0.862 33.538 32.600 0.125 0.000 1.530 11 M HN 0.531 nan 8.290 nan 0.000 0.437 12 D N 0.744 121.205 120.400 0.103 0.000 2.908 12 D HA 0.113 4.752 4.640 -0.001 0.000 0.361 12 D C 0.342 176.669 176.300 0.045 0.000 1.416 12 D CA -0.422 53.629 54.000 0.084 0.000 0.796 12 D CB 0.235 41.074 40.800 0.065 0.000 1.185 12 D HN 0.154 nan 8.370 nan 0.000 0.451 13 K N 0.218 120.629 120.400 0.017 0.000 2.365 13 K HA 0.054 4.373 4.320 -0.001 0.000 0.199 13 K C 1.076 177.663 176.600 -0.021 0.000 1.045 13 K CA 0.836 57.065 56.287 -0.097 0.000 0.962 13 K CB -0.217 32.029 32.500 -0.423 0.000 0.759 13 K HN 0.574 nan 8.250 nan 0.000 0.469 14 T N -2.767 111.833 114.554 0.077 0.000 2.883 14 T HA 0.367 4.717 4.350 -0.001 0.000 0.284 14 T C 0.623 175.380 174.700 0.096 0.000 1.041 14 T CA -0.874 61.289 62.100 0.106 0.000 1.007 14 T CB 1.831 70.817 68.868 0.197 0.000 1.220 14 T HN -0.154 nan 8.240 nan 0.000 0.552 15 K N 0.284 120.734 120.400 0.083 0.000 2.487 15 K HA 0.110 4.430 4.320 -0.001 0.000 0.192 15 K C 0.228 176.877 176.600 0.082 0.000 1.027 15 K CA 0.216 56.543 56.287 0.067 0.000 1.054 15 K CB 0.170 32.696 32.500 0.043 0.000 0.824 15 K HN 0.377 nan 8.250 nan 0.000 0.510 16 Q N 1.163 121.036 119.800 0.122 0.000 2.773 16 Q HA 0.203 4.542 4.340 -0.001 0.000 0.373 16 Q C -2.557 173.594 176.000 0.253 0.000 0.940 16 Q CA -1.824 54.076 55.803 0.161 0.000 1.015 16 Q CB 0.627 29.414 28.738 0.082 0.000 1.349 16 Q HN 0.137 nan 8.270 nan 0.000 0.413 17 P HA 0.073 nan 4.420 nan 0.000 0.267 17 P C -0.224 177.164 177.300 0.148 0.000 1.200 17 P CA 0.003 63.198 63.100 0.158 0.000 0.772 17 P CB 1.189 32.956 31.700 0.112 0.000 0.855 18 V N 2.960 122.940 119.914 0.110 0.000 2.789 18 V HA 0.233 4.352 4.120 -0.001 0.000 0.311 18 V C 0.196 176.332 176.094 0.071 0.000 1.073 18 V CA -0.901 61.427 62.300 0.047 0.000 0.921 18 V CB 2.479 34.281 31.823 -0.035 0.000 1.009 18 V HN 0.263 nan 8.190 nan 0.000 0.426 19 V N 4.267 124.214 119.914 0.056 0.000 2.465 19 V HA 0.407 4.527 4.120 -0.001 0.000 0.279 19 V C -0.584 175.570 176.094 0.100 0.000 1.045 19 V CA -0.267 62.080 62.300 0.077 0.000 0.938 19 V CB 1.244 33.092 31.823 0.041 0.000 0.986 19 V HN 0.687 nan 8.190 nan 0.000 0.467 20 F N 5.264 125.210 119.950 -0.007 0.000 2.426 20 F HA 0.548 5.075 4.527 -0.001 0.000 0.348 20 F C 0.154 175.957 175.800 0.005 0.000 1.124 20 F CA -0.564 57.417 58.000 -0.032 0.000 1.008 20 F CB 1.254 40.219 39.000 -0.059 0.000 1.139 20 F HN 0.447 nan 8.300 nan 0.000 0.452 21 N N 5.449 123.749 118.700 -0.666 0.000 2.476 21 N HA 0.116 4.855 4.740 -0.001 0.000 0.257 21 N C 0.352 175.511 175.510 -0.585 0.000 0.970 21 N CA -0.352 52.464 53.050 -0.392 0.000 0.938 21 N CB 1.032 39.376 38.487 -0.239 0.000 1.144 21 N HN 0.791 nan 8.380 nan 0.000 0.500 22 H N 0.816 119.747 119.070 -0.232 0.000 2.387 22 H HA -0.146 4.409 4.556 -0.001 0.000 0.299 22 H C 2.044 177.327 175.328 -0.075 0.000 1.099 22 H CA 2.280 58.301 56.048 -0.044 0.000 1.315 22 H CB 0.364 30.222 29.762 0.160 0.000 1.380 22 H HN 0.587 nan 8.280 nan 0.000 0.513 23 S N -0.406 115.314 115.700 0.033 0.000 2.399 23 S HA -0.187 4.283 4.470 -0.001 0.000 0.231 23 S C 2.179 176.755 174.600 -0.040 0.000 1.022 23 S CA 1.471 59.677 58.200 0.010 0.000 0.983 23 S CB -0.754 62.447 63.200 0.001 0.000 0.803 23 S HN 0.619 nan 8.310 nan 0.000 0.480 24 T N -1.244 113.245 114.554 -0.108 0.000 3.085 24 T HA 0.237 4.587 4.350 -0.001 0.000 0.263 24 T C 1.204 175.843 174.700 -0.102 0.000 1.127 24 T CA 0.512 62.544 62.100 -0.113 0.000 1.103 24 T CB -0.446 68.331 68.868 -0.152 0.000 0.921 24 T HN 0.433 nan 8.240 nan 0.000 0.510 25 M N 1.018 120.555 119.600 -0.105 0.000 2.685 25 M HA 0.345 4.824 4.480 -0.001 0.000 0.355 25 M C 1.515 177.827 176.300 0.021 0.000 1.197 25 M CA -0.311 54.962 55.300 -0.044 0.000 0.947 25 M CB 0.556 33.127 32.600 -0.048 0.000 1.346 25 M HN 0.258 nan 8.290 nan 0.000 0.516 26 K N 0.009 120.424 120.400 0.026 0.000 2.360 26 K HA 0.030 4.350 4.320 -0.001 0.000 0.201 26 K C 1.564 178.193 176.600 0.050 0.000 1.046 26 K CA 1.438 57.761 56.287 0.059 0.000 0.945 26 K CB -0.197 32.331 32.500 0.047 0.000 0.750 26 K HN 0.283 nan 8.250 nan 0.000 0.464 27 A N 1.496 124.334 122.820 0.030 0.000 2.119 27 A HA 0.084 4.404 4.320 -0.001 0.000 0.217 27 A C 0.824 178.431 177.584 0.037 0.000 1.153 27 A CA 0.335 52.388 52.037 0.027 0.000 0.692 27 A CB -0.096 18.911 19.000 0.011 0.000 0.799 27 A HN 0.127 nan 8.150 nan 0.000 0.458 28 V N 1.032 120.975 119.914 0.048 0.000 2.465 28 V HA 0.159 4.278 4.120 -0.001 0.000 0.279 28 V C 0.477 176.616 176.094 0.074 0.000 1.045 28 V CA -0.751 61.581 62.300 0.055 0.000 0.938 28 V CB 1.262 33.118 31.823 0.055 0.000 0.986 28 V HN 0.475 nan 8.190 nan 0.000 0.467 29 K N 2.771 123.212 120.400 0.068 0.000 2.382 29 K HA 0.086 4.405 4.320 -0.001 0.000 0.275 29 K C 1.069 177.731 176.600 0.105 0.000 1.009 29 K CA -0.419 55.919 56.287 0.084 0.000 0.970 29 K CB 0.636 33.177 32.500 0.069 0.000 0.934 29 K HN 0.850 nan 8.250 nan 0.000 0.479 30 C N 2.898 122.293 119.300 0.159 0.000 2.401 30 C HA -0.129 4.330 4.460 -0.001 0.000 0.276 30 C C 2.296 177.370 174.990 0.139 0.000 1.233 30 C CA 1.243 60.412 59.018 0.251 0.000 1.753 30 C CB -1.237 26.728 27.740 0.374 0.000 2.029 30 C HN 1.041 nan 8.230 nan 0.000 0.478 31 G N -0.199 108.650 108.800 0.082 0.000 2.679 31 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.212 31 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.212 31 G C 0.944 175.793 174.900 -0.084 0.000 1.137 31 G CA 0.632 45.716 45.100 -0.026 0.000 0.787 31 G HN 0.493 nan 8.290 nan 0.000 0.534 32 D N -0.480 119.897 120.400 -0.038 0.000 2.219 32 D HA -0.028 4.611 4.640 -0.001 0.000 0.205 32 D C 2.188 178.406 176.300 -0.137 0.000 0.970 32 D CA 0.680 54.656 54.000 -0.039 0.000 0.851 32 D CB 0.048 40.856 40.800 0.012 0.000 0.943 32 D HN 0.349 nan 8.370 nan 0.000 0.488 33 C N -0.832 118.339 119.300 -0.215 0.000 2.480 33 C HA 0.107 4.566 4.460 -0.001 0.000 0.304 33 C C 0.933 175.605 174.990 -0.530 0.000 1.399 33 C CA -0.266 58.529 59.018 -0.372 0.000 1.900 33 C CB -0.539 26.916 27.740 -0.477 0.000 2.194 33 C HN 0.343 nan 8.230 nan 0.000 0.550 34 H N 2.449 121.294 119.070 -0.374 0.000 3.045 34 H HA 0.177 4.733 4.556 -0.001 0.000 0.254 34 H C 0.098 175.042 175.328 -0.639 0.000 1.747 34 H CA 0.239 55.907 56.048 -0.634 0.000 1.444 34 H CB -0.764 28.347 29.762 -1.084 0.000 1.778 34 H HN 0.719 nan 8.280 nan 0.000 0.544 35 H N 0.069 118.849 119.070 -0.483 0.000 2.546 35 H HA 0.346 4.902 4.556 -0.001 0.000 0.365 35 H C -2.723 172.379 175.328 -0.377 0.000 1.220 35 H CA -2.810 52.857 56.048 -0.635 0.000 1.386 35 H CB -0.075 28.798 29.762 -1.480 0.000 1.510 35 H HN 0.131 nan 8.280 nan 0.000 0.591 36 P HA 0.066 nan 4.420 nan 0.000 0.268 36 P C -0.852 176.548 177.300 0.166 0.000 1.204 36 P CA -0.041 63.089 63.100 0.051 0.000 0.768 36 P CB 0.699 32.467 31.700 0.113 0.000 0.842 37 V N 4.047 124.006 119.914 0.075 0.000 2.638 37 V HA 0.287 4.406 4.120 -0.001 0.000 0.306 37 V C 0.323 176.457 176.094 0.067 0.000 1.052 37 V CA -0.721 61.640 62.300 0.100 0.000 0.885 37 V CB 1.452 33.303 31.823 0.046 0.000 0.999 37 V HN 0.610 nan 8.190 nan 0.000 0.424 38 N N 3.518 122.263 118.700 0.073 0.000 2.708 38 N HA -0.229 4.510 4.740 -0.001 0.000 0.249 38 N C 1.141 176.682 175.510 0.052 0.000 1.097 38 N CA 1.627 54.710 53.050 0.054 0.000 0.710 38 N CB -0.910 37.600 38.487 0.039 0.000 1.032 38 N HN 1.638 nan 8.380 nan 0.000 0.551 39 G N -1.359 107.480 108.800 0.065 0.000 2.176 39 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.253 39 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.253 39 G C -0.128 174.804 174.900 0.054 0.000 0.979 39 G CA 0.711 45.847 45.100 0.060 0.000 0.641 39 G HN 0.505 nan 8.290 nan 0.000 0.530 40 K N 0.705 121.134 120.400 0.048 0.000 2.471 40 K HA 0.419 4.738 4.320 -0.001 0.000 0.252 40 K C -0.256 176.360 176.600 0.026 0.000 0.938 40 K CA -0.801 55.513 56.287 0.045 0.000 0.796 40 K CB 2.017 34.543 32.500 0.043 0.000 1.161 40 K HN 0.291 nan 8.250 nan 0.000 0.425 41 E N 2.038 122.258 120.200 0.033 0.000 2.558 41 E HA -0.116 4.234 4.350 -0.001 0.000 0.255 41 E C -0.629 175.931 176.600 -0.066 0.000 0.968 41 E CA 0.662 57.032 56.400 -0.049 0.000 0.939 41 E CB 0.417 30.137 29.700 0.033 0.000 0.921 41 E HN 0.324 nan 8.360 nan 0.000 0.477 42 D N 2.750 122.996 120.400 -0.258 0.000 2.344 42 D HA 0.096 4.735 4.640 -0.001 0.000 0.239 42 D C -0.653 175.478 176.300 -0.282 0.000 1.064 42 D CA -0.416 53.480 54.000 -0.174 0.000 0.829 42 D CB 0.652 41.340 40.800 -0.187 0.000 1.129 42 D HN 0.461 nan 8.370 nan 0.000 0.506 43 Y N 1.454 121.699 120.300 -0.093 0.000 2.555 43 Y HA 0.144 4.693 4.550 -0.000 0.000 0.259 43 Y C 1.180 177.030 175.900 -0.083 0.000 1.179 43 Y CA -0.372 57.632 58.100 -0.160 0.000 1.230 43 Y CB 0.529 38.822 38.460 -0.277 0.000 1.146 43 Y HN 0.202 nan 8.280 nan 0.000 0.526 44 Q N 0.945 120.776 119.800 0.053 0.000 2.492 44 Q HA 0.102 4.442 4.340 -0.001 0.000 0.238 44 Q C 0.039 176.076 176.000 0.061 0.000 1.045 44 Q CA -0.288 55.541 55.803 0.044 0.000 0.934 44 Q CB 0.725 29.477 28.738 0.022 0.000 1.276 44 Q HN 0.210 nan 8.270 nan 0.000 0.521 45 K N 0.359 120.795 120.400 0.060 0.000 2.485 45 K HA -0.064 4.255 4.320 -0.001 0.000 0.277 45 K C 0.755 177.410 176.600 0.091 0.000 0.990 45 K CA -0.384 55.948 56.287 0.073 0.000 0.994 45 K CB 0.388 32.922 32.500 0.058 0.000 0.906 45 K HN 0.720 nan 8.250 nan 0.000 0.488 46 C N 1.684 121.056 119.300 0.120 0.000 2.422 46 C HA -0.131 4.329 4.460 -0.001 0.000 0.279 46 C C 2.070 177.235 174.990 0.292 0.000 1.305 46 C CA 1.039 60.176 59.018 0.200 0.000 1.757 46 C CB -0.937 26.895 27.740 0.155 0.000 1.962 46 C HN 0.875 nan 8.230 nan 0.000 0.499 47 A N -0.195 122.753 122.820 0.213 0.000 2.379 47 A HA 0.235 4.555 4.320 -0.001 0.000 0.236 47 A C 0.806 178.422 177.584 0.053 0.000 1.272 47 A CA 0.137 52.253 52.037 0.130 0.000 0.886 47 A CB -0.514 18.422 19.000 -0.106 0.000 0.962 47 A HN 0.500 nan 8.150 nan 0.000 0.504 48 T N 1.964 116.552 114.554 0.057 0.000 2.934 48 T HA 0.277 4.627 4.350 -0.001 0.000 0.321 48 T C 0.878 175.588 174.700 0.016 0.000 1.080 48 T CA 0.605 62.721 62.100 0.027 0.000 1.132 48 T CB 0.355 69.238 68.868 0.025 0.000 1.039 48 T HN 0.701 nan 8.240 nan 0.000 0.543 49 A N 2.194 125.018 122.820 0.006 0.000 2.567 49 A HA 0.448 4.767 4.320 -0.001 0.000 0.240 49 A C 1.707 179.290 177.584 -0.002 0.000 1.053 49 A CA 0.327 52.366 52.037 0.003 0.000 0.755 49 A CB -0.943 18.057 19.000 0.001 0.000 0.978 49 A HN 1.696 nan 8.150 nan 0.000 0.507 50 G N 0.597 109.394 108.800 -0.005 0.000 2.241 50 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.244 50 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.244 50 G C 0.806 175.681 174.900 -0.042 0.000 0.998 50 G CA 0.560 45.651 45.100 -0.015 0.000 0.621 50 G HN 1.050 nan 8.290 nan 0.000 0.519 51 C N -0.273 118.996 119.300 -0.051 0.000 2.131 51 C HA 0.555 5.014 4.460 -0.001 0.000 0.077 51 C C 1.166 176.037 174.990 -0.197 0.000 2.551 51 C CA -0.049 58.883 59.018 -0.144 0.000 1.751 51 C CB -0.479 27.227 27.740 -0.056 0.000 2.559 51 C HN 0.481 nan 8.230 nan 0.000 0.278 52 H N 1.919 121.072 119.070 0.138 0.000 2.640 52 H HA 0.140 4.696 4.556 -0.001 0.000 0.220 52 H C -0.224 175.217 175.328 0.189 0.000 1.852 52 H CA 0.266 56.433 56.048 0.199 0.000 1.275 52 H CB -0.558 29.363 29.762 0.266 0.000 1.675 52 H HN 0.658 nan 8.280 nan 0.000 0.523 53 D N -1.220 119.271 120.400 0.151 0.000 2.369 53 D HA -0.092 4.548 4.640 -0.001 0.000 0.211 53 D C 0.452 176.795 176.300 0.073 0.000 1.077 53 D CA -0.262 53.783 54.000 0.076 0.000 0.842 53 D CB 0.166 40.985 40.800 0.031 0.000 0.947 53 D HN 0.044 nan 8.370 nan 0.000 0.509 54 N N 1.188 119.963 118.700 0.125 0.000 2.406 54 N HA 0.048 4.788 4.740 -0.001 0.000 0.251 54 N C 0.270 175.867 175.510 0.146 0.000 1.069 54 N CA -0.147 52.968 53.050 0.109 0.000 0.947 54 N CB 0.740 39.291 38.487 0.107 0.000 1.111 54 N HN -0.058 nan 8.380 nan 0.000 0.497 55 M N 0.935 120.590 119.600 0.092 0.000 2.493 55 M HA 0.092 4.572 4.480 -0.001 0.000 0.244 55 M C 0.093 176.448 176.300 0.092 0.000 1.182 55 M CA -0.009 55.352 55.300 0.103 0.000 0.981 55 M CB -0.771 31.849 32.600 0.033 0.000 1.551 55 M HN 0.436 nan 8.290 nan 0.000 0.476 56 D N 2.288 122.734 120.400 0.077 0.000 2.325 56 D HA 0.038 4.678 4.640 -0.001 0.000 0.251 56 D C 0.829 177.154 176.300 0.041 0.000 1.196 56 D CA 0.125 54.148 54.000 0.038 0.000 0.866 56 D CB 1.148 41.959 40.800 0.019 0.000 1.101 56 D HN 0.384 nan 8.370 nan 0.000 0.476 57 K N 3.018 123.399 120.400 -0.031 0.000 2.555 57 K HA -0.017 4.303 4.320 -0.001 0.000 0.193 57 K C 0.826 177.282 176.600 -0.240 0.000 1.032 57 K CA 0.407 56.599 56.287 -0.158 0.000 1.004 57 K CB 0.369 32.601 32.500 -0.447 0.000 0.804 57 K HN 0.106 nan 8.250 nan 0.000 0.496 58 K N 1.215 121.544 120.400 -0.119 0.000 2.379 58 K HA 0.017 4.336 4.320 -0.001 0.000 0.194 58 K C -0.206 176.378 176.600 -0.026 0.000 1.031 58 K CA 0.190 56.424 56.287 -0.089 0.000 1.037 58 K CB -0.016 32.438 32.500 -0.076 0.000 0.824 58 K HN 0.269 nan 8.250 nan 0.000 0.516 59 D N 1.363 121.768 120.400 0.010 0.000 2.424 59 D HA -0.003 4.637 4.640 -0.001 0.000 0.244 59 D C 0.501 176.785 176.300 -0.026 0.000 1.134 59 D CA 0.336 54.341 54.000 0.008 0.000 0.881 59 D CB 0.749 41.576 40.800 0.044 0.000 1.191 59 D HN -0.275 nan 8.370 nan 0.000 0.445 60 K N 1.673 121.987 120.400 -0.142 0.000 2.438 60 K HA 0.117 4.437 4.320 -0.001 0.000 0.205 60 K C 0.296 176.629 176.600 -0.444 0.000 1.033 60 K CA -0.215 55.803 56.287 -0.449 0.000 1.089 60 K CB 0.080 32.388 32.500 -0.320 0.000 0.857 60 K HN 0.494 nan 8.250 nan 0.000 0.522 61 S N -0.169 115.434 115.700 -0.162 0.000 2.641 61 S HA 0.355 4.825 4.470 -0.001 0.000 0.261 61 S C 1.368 175.995 174.600 0.044 0.000 1.257 61 S CA 0.022 58.188 58.200 -0.058 0.000 0.983 61 S CB 1.311 64.505 63.200 -0.009 0.000 0.990 61 S HN 0.143 nan 8.310 nan 0.000 0.572 62 A N 0.054 122.920 122.820 0.077 0.000 2.248 62 A HA 0.082 4.402 4.320 -0.001 0.000 0.210 62 A C 1.779 179.423 177.584 0.100 0.000 1.174 62 A CA 0.749 52.870 52.037 0.139 0.000 0.750 62 A CB -0.610 18.432 19.000 0.071 0.000 0.780 62 A HN 0.830 nan 8.150 nan 0.000 0.478 63 K N -0.465 120.000 120.400 0.110 0.000 2.353 63 K HA 0.110 4.430 4.320 -0.001 0.000 0.195 63 K C 0.862 177.619 176.600 0.261 0.000 1.031 63 K CA 0.264 56.617 56.287 0.111 0.000 1.079 63 K CB 0.442 32.978 32.500 0.060 0.000 0.857 63 K HN 0.351 nan 8.250 nan 0.000 0.535 64 G N 0.714 109.694 108.800 0.300 0.000 2.367 64 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.280 64 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.280 64 G C 0.105 175.255 174.900 0.417 0.000 1.175 64 G CA -0.139 45.154 45.100 0.321 0.000 1.001 64 G HN 0.217 nan 8.290 nan 0.000 0.437 65 Y N 3.564 124.017 120.300 0.254 0.000 2.133 65 Y HA -0.216 4.334 4.550 -0.001 0.000 0.287 65 Y C 2.366 178.382 175.900 0.194 0.000 1.134 65 Y CA 1.817 60.036 58.100 0.198 0.000 1.133 65 Y CB -0.133 38.429 38.460 0.171 0.000 0.987 65 Y HN 0.652 nan 8.280 nan 0.000 0.502 66 Y N 0.132 120.544 120.300 0.187 0.000 2.128 66 Y HA -0.334 4.216 4.550 -0.000 0.000 0.284 66 Y C 2.717 178.723 175.900 0.176 0.000 1.154 66 Y CA 2.339 60.535 58.100 0.160 0.000 1.149 66 Y CB -0.976 37.554 38.460 0.117 0.000 0.976 66 Y HN 0.409 nan 8.280 nan 0.000 0.505 67 H N -0.014 119.217 119.070 0.269 0.000 2.353 67 H HA -0.183 4.373 4.556 -0.001 0.000 0.298 67 H C 2.094 177.401 175.328 -0.034 0.000 1.103 67 H CA 2.014 58.152 56.048 0.151 0.000 1.293 67 H CB -0.525 29.327 29.762 0.149 0.000 1.372 67 H HN 0.372 nan 8.280 nan 0.000 0.501 68 A N 0.049 122.736 122.820 -0.220 0.000 2.067 68 A HA -0.073 4.247 4.320 -0.001 0.000 0.219 68 A C 1.966 179.257 177.584 -0.488 0.000 1.158 68 A CA 1.578 53.346 52.037 -0.449 0.000 0.661 68 A CB -0.235 18.357 19.000 -0.680 0.000 0.801 68 A HN 0.463 nan 8.150 nan 0.000 0.452 69 M N -2.133 117.159 119.600 -0.514 0.000 2.514 69 M HA 0.166 4.646 4.480 -0.001 0.000 0.258 69 M C 1.150 177.007 176.300 -0.739 0.000 1.159 69 M CA 1.095 55.998 55.300 -0.663 0.000 1.116 69 M CB -0.876 31.228 32.600 -0.827 0.000 1.333 69 M HN 0.570 nan 8.290 nan 0.000 0.487 70 H N -0.901 117.878 119.070 -0.486 0.000 2.927 70 H HA 0.227 4.782 4.556 -0.000 0.000 0.255 70 H C -0.115 175.074 175.328 -0.232 0.000 0.974 70 H CA -0.189 55.614 56.048 -0.408 0.000 1.199 70 H CB 0.672 30.029 29.762 -0.676 0.000 1.447 70 H HN 0.110 nan 8.280 nan 0.000 0.467 71 D N 1.185 121.511 120.400 -0.124 0.000 2.283 71 D HA 0.213 4.853 4.640 -0.001 0.000 0.248 71 D C 0.041 176.284 176.300 -0.095 0.000 1.072 71 D CA -0.187 53.781 54.000 -0.055 0.000 0.929 71 D CB 1.420 42.224 40.800 0.005 0.000 1.182 71 D HN 0.138 nan 8.370 nan 0.000 0.433 72 K N -0.510 119.874 120.400 -0.026 0.000 2.109 72 K HA 0.535 4.854 4.320 -0.001 0.000 0.243 72 K C 0.827 177.416 176.600 -0.018 0.000 1.006 72 K CA -0.698 55.570 56.287 -0.031 0.000 0.917 72 K CB 0.982 33.478 32.500 -0.007 0.000 1.081 72 K HN 0.532 nan 8.250 nan 0.000 0.468 73 G N 0.804 109.587 108.800 -0.028 0.000 2.160 73 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.251 73 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.251 73 G C 0.116 174.995 174.900 -0.035 0.000 1.008 73 G CA 0.659 45.746 45.100 -0.022 0.000 0.724 73 G HN 0.675 nan 8.290 nan 0.000 0.514 74 T N -2.741 111.770 114.554 -0.073 0.000 2.918 74 T HA 0.610 4.960 4.350 -0.001 0.000 0.283 74 T C 1.252 175.840 174.700 -0.186 0.000 1.001 74 T CA 0.182 62.218 62.100 -0.107 0.000 1.041 74 T CB 2.223 70.991 68.868 -0.167 0.000 1.028 74 T HN 0.232 nan 8.240 nan 0.000 0.511 75 K N -0.029 120.186 120.400 -0.308 0.000 2.147 75 K HA -0.011 4.309 4.320 -0.001 0.000 0.205 75 K C -0.532 175.583 176.600 -0.808 0.000 1.049 75 K CA 0.945 56.878 56.287 -0.589 0.000 0.936 75 K CB -0.087 31.921 32.500 -0.820 0.000 0.722 75 K HN 0.619 nan 8.250 nan 0.000 0.446 76 F N 1.304 121.171 119.950 -0.137 0.000 2.532 76 F HA 0.360 4.887 4.527 -0.001 0.000 0.321 76 F C -0.117 175.600 175.800 -0.138 0.000 1.089 76 F CA -1.363 56.558 58.000 -0.131 0.000 0.926 76 F CB 1.188 40.089 39.000 -0.165 0.000 1.168 76 F HN -0.357 nan 8.300 nan 0.000 0.459 77 K N 1.805 122.235 120.400 0.050 0.000 2.484 77 K HA 0.134 4.454 4.320 -0.001 0.000 0.280 77 K C 0.372 176.921 176.600 -0.085 0.000 1.013 77 K CA -0.003 56.264 56.287 -0.033 0.000 1.029 77 K CB 0.715 33.202 32.500 -0.020 0.000 0.902 77 K HN 0.860 nan 8.250 nan 0.000 0.481 78 S N 1.028 116.634 115.700 -0.156 0.000 2.655 78 S HA 0.073 4.542 4.470 -0.001 0.000 0.265 78 S C 1.591 176.021 174.600 -0.284 0.000 1.240 78 S CA -0.762 57.289 58.200 -0.249 0.000 0.986 78 S CB 0.694 63.710 63.200 -0.306 0.000 0.985 78 S HN 0.661 nan 8.310 nan 0.000 0.562 79 C N 0.322 119.387 119.300 -0.392 0.000 2.367 79 C HA -0.103 4.356 4.460 -0.001 0.000 0.276 79 C C 2.760 177.396 174.990 -0.591 0.000 1.195 79 C CA 0.829 59.529 59.018 -0.530 0.000 1.756 79 C CB -1.861 25.537 27.740 -0.570 0.000 2.046 79 C HN 0.761 nan 8.230 nan 0.000 0.453 80 V N 1.374 121.034 119.914 -0.423 0.000 2.427 80 V HA -0.045 4.075 4.120 -0.001 0.000 0.248 80 V C 2.691 178.709 176.094 -0.126 0.000 1.051 80 V CA 2.283 64.437 62.300 -0.244 0.000 1.048 80 V CB -1.566 30.163 31.823 -0.157 0.000 0.666 80 V HN 0.690 nan 8.190 nan 0.000 0.456 81 G N -1.267 107.449 108.800 -0.139 0.000 2.421 81 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.216 81 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.216 81 G C 1.905 176.782 174.900 -0.037 0.000 1.171 81 G CA 1.230 46.284 45.100 -0.077 0.000 0.775 81 G HN 0.535 nan 8.290 nan 0.000 0.543 82 C N 0.082 119.354 119.300 -0.047 0.000 2.440 82 C HA 0.037 4.496 4.460 -0.001 0.000 0.278 82 C C 2.518 177.577 174.990 0.116 0.000 1.295 82 C CA 1.188 60.221 59.018 0.024 0.000 1.738 82 C CB -1.345 26.412 27.740 0.029 0.000 1.987 82 C HN 0.621 nan 8.230 nan 0.000 0.492 83 H N -0.255 118.782 119.070 -0.054 0.000 2.421 83 H HA -0.071 4.484 4.556 -0.001 0.000 0.298 83 H C 2.188 177.495 175.328 -0.035 0.000 1.087 83 H CA 1.440 57.459 56.048 -0.048 0.000 1.330 83 H CB -0.038 29.688 29.762 -0.059 0.000 1.388 83 H HN 0.460 nan 8.280 nan 0.000 0.526 84 L N 0.655 121.934 121.223 0.093 0.000 2.046 84 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 84 L C 2.435 179.320 176.870 0.025 0.000 1.077 84 L CA 0.904 55.770 54.840 0.043 0.000 0.747 84 L CB -0.127 41.946 42.059 0.024 0.000 0.896 84 L HN 0.253 nan 8.230 nan 0.000 0.432 85 E N -0.422 119.793 120.200 0.024 0.000 2.106 85 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 85 E C 2.210 178.813 176.600 0.006 0.000 0.984 85 E CA 1.454 57.861 56.400 0.012 0.000 0.806 85 E CB -0.428 29.278 29.700 0.011 0.000 0.750 85 E HN 0.411 nan 8.360 nan 0.000 0.458 86 T N 1.069 115.626 114.554 0.006 0.000 2.777 86 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 86 T C 1.895 176.579 174.700 -0.028 0.000 1.040 86 T CA 1.481 63.570 62.100 -0.020 0.000 1.141 86 T CB -0.147 68.690 68.868 -0.052 0.000 0.868 86 T HN 0.267 nan 8.240 nan 0.000 0.444 87 A N 0.651 123.459 122.820 -0.021 0.000 1.968 87 A HA 0.411 4.731 4.320 -0.001 0.000 0.217 87 A C 1.912 179.489 177.584 -0.012 0.000 1.169 87 A CA 1.519 53.543 52.037 -0.022 0.000 0.638 87 A CB -1.261 17.732 19.000 -0.012 0.000 0.812 87 A HN 0.717 nan 8.150 nan 0.000 0.446 88 G N -1.023 107.774 108.800 -0.005 0.000 2.611 88 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.301 88 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.301 88 G C 1.168 176.067 174.900 -0.001 0.000 1.233 88 G CA 1.204 46.303 45.100 -0.003 0.000 0.993 88 G HN 1.590 nan 8.290 nan 0.000 0.553 89 A N -0.128 122.690 122.820 -0.002 0.000 2.307 89 A HA 0.418 4.738 4.320 -0.001 0.000 0.218 89 A C 0.947 178.530 177.584 -0.002 0.000 1.228 89 A CA 1.317 53.354 52.037 -0.001 0.000 0.857 89 A CB -0.036 18.964 19.000 -0.001 0.000 0.897 89 A HN 0.682 nan 8.150 nan 0.000 0.495 90 D N 0.841 121.238 120.400 -0.005 0.000 2.359 90 D HA 0.419 5.059 4.640 -0.001 0.000 0.250 90 D C 1.215 177.512 176.300 -0.005 0.000 1.264 90 D CA 0.549 54.545 54.000 -0.008 0.000 0.911 90 D CB 1.104 41.896 40.800 -0.014 0.000 1.056 90 D HN 0.165 nan 8.370 nan 0.000 0.499 91 A N 4.042 126.861 122.820 -0.002 0.000 1.969 91 A HA -0.032 4.288 4.320 -0.001 0.000 0.218 91 A C 2.093 179.678 177.584 0.000 0.000 1.169 91 A CA 1.570 53.608 52.037 0.001 0.000 0.635 91 A CB -0.289 18.713 19.000 0.003 0.000 0.810 91 A HN 0.618 nan 8.150 nan 0.000 0.445 92 A N -0.316 122.501 122.820 -0.004 0.000 1.898 92 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 92 A C 2.089 179.666 177.584 -0.012 0.000 1.181 92 A CA 1.637 53.670 52.037 -0.006 0.000 0.620 92 A CB -0.311 18.683 19.000 -0.009 0.000 0.819 92 A HN 0.305 nan 8.150 nan 0.000 0.442 93 K N 0.181 120.570 120.400 -0.018 0.000 2.148 93 K HA -0.057 4.262 4.320 -0.001 0.000 0.204 93 K C 1.863 178.450 176.600 -0.022 0.000 1.050 93 K CA 1.214 57.483 56.287 -0.031 0.000 0.942 93 K CB -0.257 32.220 32.500 -0.039 0.000 0.724 93 K HN 0.519 nan 8.250 nan 0.000 0.446 94 K N 0.804 121.200 120.400 -0.006 0.000 2.057 94 K HA -0.182 4.138 4.320 -0.001 0.000 0.207 94 K C 2.109 178.720 176.600 0.019 0.000 1.049 94 K CA 1.331 57.624 56.287 0.010 0.000 0.931 94 K CB -0.065 32.443 32.500 0.014 0.000 0.714 94 K HN -0.108 nan 8.250 nan 0.000 0.440 95 K N 1.854 122.262 120.400 0.014 0.000 2.026 95 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 95 K C 1.677 178.289 176.600 0.020 0.000 1.048 95 K CA 1.714 58.014 56.287 0.021 0.000 0.929 95 K CB -0.065 32.444 32.500 0.015 0.000 0.713 95 K HN 0.145 nan 8.250 nan 0.000 0.439 96 E N -0.291 119.910 120.200 0.002 0.000 2.077 96 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 96 E C 1.807 178.404 176.600 -0.006 0.000 0.989 96 E CA 1.478 57.872 56.400 -0.010 0.000 0.800 96 E CB -0.012 29.667 29.700 -0.035 0.000 0.746 96 E HN 0.298 nan 8.360 nan 0.000 0.452 97 L N -0.602 120.618 121.223 -0.005 0.000 2.609 97 L HA 0.091 4.431 4.340 -0.001 0.000 0.230 97 L C 1.962 178.932 176.870 0.167 0.000 1.087 97 L CA 0.862 55.719 54.840 0.028 0.000 0.874 97 L CB 0.460 42.430 42.059 -0.147 0.000 1.114 97 L HN 0.173 nan 8.230 nan 0.000 0.488 98 T N -4.310 110.299 114.554 0.092 0.000 3.087 98 T HA 0.207 4.557 4.350 -0.001 0.000 0.283 98 T C 0.933 175.684 174.700 0.085 0.000 0.956 98 T CA 0.117 62.270 62.100 0.087 0.000 0.894 98 T CB 0.235 69.145 68.868 0.071 0.000 1.160 98 T HN 0.073 nan 8.240 nan 0.000 0.532 99 G N 0.226 109.074 108.800 0.079 0.000 2.491 99 G HA2 0.328 4.287 3.960 -0.001 0.000 0.238 99 G HA3 0.328 4.287 3.960 -0.001 0.000 0.238 99 G C 0.972 175.952 174.900 0.134 0.000 1.277 99 G CA -0.229 44.923 45.100 0.087 0.000 0.851 99 G HN 0.448 nan 8.290 nan 0.000 0.573 100 C N 0.418 119.797 119.300 0.131 0.000 2.468 100 C HA 0.216 4.676 4.460 -0.001 0.000 0.277 100 C C 1.266 176.347 174.990 0.152 0.000 1.400 100 C CA 0.425 59.543 59.018 0.166 0.000 1.770 100 C CB -1.402 26.398 27.740 0.100 0.000 1.905 100 C HN 0.777 nan 8.230 nan 0.000 0.519 101 K N -1.163 119.305 120.400 0.115 0.000 2.512 101 K HA 0.534 4.853 4.320 -0.001 0.000 0.263 101 K C 0.302 176.954 176.600 0.087 0.000 0.966 101 K CA -0.037 56.312 56.287 0.104 0.000 0.851 101 K CB 1.128 33.663 32.500 0.058 0.000 1.395 101 K HN 0.101 nan 8.250 nan 0.000 0.440 102 G N 0.541 109.389 108.800 0.080 0.000 2.203 102 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.263 102 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.263 102 G C -0.041 174.890 174.900 0.052 0.000 1.012 102 G CA 0.764 45.898 45.100 0.056 0.000 0.749 102 G HN 1.086 nan 8.290 nan 0.000 0.512 103 S N -1.786 113.956 115.700 0.069 0.000 2.766 103 S HA 0.763 5.232 4.470 -0.001 0.000 0.307 103 S C 1.201 175.817 174.600 0.027 0.000 1.121 103 S CA -0.401 57.828 58.200 0.048 0.000 0.980 103 S CB 1.614 64.852 63.200 0.063 0.000 1.159 103 S HN -0.028 nan 8.310 nan 0.000 0.546 104 K N -0.203 120.200 120.400 0.004 0.000 2.365 104 K HA 0.082 4.402 4.320 -0.001 0.000 0.199 104 K C 1.642 178.221 176.600 -0.035 0.000 1.045 104 K CA 0.565 56.844 56.287 -0.014 0.000 0.962 104 K CB -0.931 31.551 32.500 -0.029 0.000 0.759 104 K HN 0.615 nan 8.250 nan 0.000 0.469 105 C N -0.405 118.853 119.300 -0.071 0.000 2.568 105 C HA 0.102 4.562 4.460 -0.001 0.000 0.284 105 C C 0.934 175.768 174.990 -0.261 0.000 1.338 105 C CA -0.095 58.792 59.018 -0.219 0.000 1.724 105 C CB -0.284 27.230 27.740 -0.377 0.000 2.131 105 C HN 0.349 nan 8.230 nan 0.000 0.513 106 H N 0.990 120.091 119.070 0.051 0.000 2.505 106 H HA 0.362 4.918 4.556 -0.000 0.000 0.338 106 H C 0.130 175.485 175.328 0.044 0.000 1.057 106 H CA -0.114 55.968 56.048 0.056 0.000 1.202 106 H CB 1.443 31.248 29.762 0.072 0.000 1.466 106 H HN 0.384 nan 8.280 nan 0.000 0.499 107 S N 0.000 115.796 115.700 0.160 0.000 2.498 107 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 107 S CA 0.000 58.258 58.200 0.096 0.000 1.107 107 S CB 0.000 63.244 63.200 0.073 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517