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 2zom_1_A DATA FIRST_RESID 5 DATA SEQUENCE STTVPSIVVY VTVPNKEAGK RLAGSIISEK LAACVNIVPG IESVYWWEGK DATA SEQUENCE VQTDAEELLI IKTRESLLDA LTEHVKANHE YDVPEVIALP IKGGNLKYLE DATA SEQUENCE WLKNSTR 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.601 174.600 0.001 0.000 1.055 5 S CA 0.000 58.201 58.200 0.002 0.000 1.107 5 S CB 0.000 63.201 63.200 0.002 0.000 0.593 6 T N -0.074 114.483 114.554 0.005 0.000 3.219 6 T HA 0.364 4.715 4.350 0.002 0.000 0.249 6 T C 0.400 175.101 174.700 0.002 0.000 1.099 6 T CA 0.077 62.180 62.100 0.005 0.000 0.988 6 T CB 0.228 69.104 68.868 0.014 0.000 0.999 6 T HN 0.213 nan 8.240 nan 0.000 0.550 7 T N 0.931 115.485 114.554 0.000 0.000 3.105 7 T HA 0.553 4.904 4.350 0.002 0.000 0.321 7 T C -1.595 173.102 174.700 -0.003 0.000 1.135 7 T CA -0.515 61.587 62.100 0.003 0.000 1.053 7 T CB 2.359 71.237 68.868 0.018 0.000 1.133 7 T HN 0.104 nan 8.240 nan 0.000 0.463 8 V N 5.224 125.132 119.914 -0.010 0.000 2.914 8 V HA 0.763 4.884 4.120 0.002 0.000 0.314 8 V C -2.293 173.797 176.094 -0.007 0.000 1.084 8 V CA -2.453 59.839 62.300 -0.014 0.000 0.963 8 V CB 2.182 33.989 31.823 -0.028 0.000 1.025 8 V HN 0.728 nan 8.190 nan 0.000 0.432 9 P HA 0.192 nan 4.420 nan 0.000 0.262 9 P C -0.822 176.477 177.300 -0.003 0.000 1.182 9 P CA 0.388 63.487 63.100 -0.001 0.000 0.761 9 P CB 0.534 32.232 31.700 -0.003 0.000 0.795 10 S N 2.186 117.891 115.700 0.008 0.000 2.599 10 S HA 0.806 5.277 4.470 0.002 0.000 0.294 10 S C 0.198 174.808 174.600 0.017 0.000 1.094 10 S CA -0.732 57.475 58.200 0.012 0.000 0.931 10 S CB 1.285 64.504 63.200 0.032 0.000 1.093 10 S HN 0.506 nan 8.310 nan 0.000 0.488 11 I N -1.908 118.673 120.570 0.019 0.000 2.969 11 I HA 0.773 4.944 4.170 0.002 0.000 0.307 11 I C -1.373 174.766 176.117 0.037 0.000 1.149 11 I CA -1.269 60.040 61.300 0.015 0.000 1.008 11 I CB 1.788 39.786 38.000 -0.002 0.000 1.232 11 I HN 0.271 nan 8.210 nan 0.000 0.435 12 V N 4.341 124.272 119.914 0.027 0.000 2.394 12 V HA 0.416 4.537 4.120 0.002 0.000 0.282 12 V C 0.059 176.173 176.094 0.034 0.000 1.031 12 V CA -0.539 61.799 62.300 0.063 0.000 0.881 12 V CB 1.603 33.472 31.823 0.077 0.000 0.982 12 V HN 0.520 nan 8.190 nan 0.000 0.451 13 V N 5.412 125.390 119.914 0.107 0.000 2.513 13 V HA 0.472 4.593 4.120 0.002 0.000 0.299 13 V C -0.887 175.394 176.094 0.311 0.000 1.035 13 V CA -0.783 61.587 62.300 0.117 0.000 0.889 13 V CB 1.789 33.660 31.823 0.080 0.000 0.988 13 V HN 0.646 nan 8.190 nan 0.000 0.440 14 Y N 3.236 123.549 120.300 0.021 0.000 2.330 14 Y HA 0.668 5.219 4.550 0.002 0.000 0.336 14 Y C 0.059 175.973 175.900 0.023 0.000 1.036 14 Y CA -1.325 56.789 58.100 0.024 0.000 1.125 14 Y CB 1.927 40.400 38.460 0.021 0.000 1.194 14 Y HN 0.291 nan 8.280 nan 0.000 0.469 15 V N 3.493 123.492 119.914 0.143 0.000 2.569 15 V HA 0.333 4.454 4.120 0.002 0.000 0.301 15 V C -0.344 175.795 176.094 0.075 0.000 1.044 15 V CA -1.078 61.281 62.300 0.098 0.000 0.874 15 V CB 2.161 34.042 31.823 0.097 0.000 1.002 15 V HN 0.847 nan 8.190 nan 0.000 0.424 16 T N 2.491 117.097 114.554 0.088 0.000 2.904 16 T HA 0.752 5.103 4.350 0.002 0.000 0.290 16 T C -0.180 174.623 174.700 0.173 0.000 1.018 16 T CA -0.555 61.603 62.100 0.096 0.000 1.075 16 T CB 1.713 70.638 68.868 0.096 0.000 0.986 16 T HN 0.946 nan 8.240 nan 0.000 0.523 17 V N -1.213 118.749 119.914 0.080 0.000 3.078 17 V HA 0.680 4.801 4.120 0.002 0.000 0.311 17 V C -2.417 173.640 176.094 -0.062 0.000 1.138 17 V CA -2.460 59.814 62.300 -0.043 0.000 1.007 17 V CB 2.093 33.828 31.823 -0.148 0.000 1.045 17 V HN 0.620 nan 8.190 nan 0.000 0.432 18 P HA 0.101 nan 4.420 nan 0.000 0.235 18 P C -0.146 177.130 177.300 -0.040 0.000 1.177 18 P CA 0.883 63.969 63.100 -0.025 0.000 0.785 18 P CB 0.038 31.706 31.700 -0.053 0.000 0.885 19 N N -2.145 116.503 118.700 -0.086 0.000 2.853 19 N HA 0.229 4.970 4.740 0.002 0.000 0.258 19 N C 0.515 175.990 175.510 -0.058 0.000 1.444 19 N CA -0.863 52.152 53.050 -0.058 0.000 0.837 19 N CB 0.536 38.989 38.487 -0.056 0.000 1.489 19 N HN -0.437 nan 8.380 nan 0.000 0.529 20 K N -0.055 120.321 120.400 -0.040 0.000 2.147 20 K HA -0.074 4.247 4.320 0.002 0.000 0.205 20 K C 1.377 177.953 176.600 -0.039 0.000 1.049 20 K CA 1.699 57.966 56.287 -0.033 0.000 0.936 20 K CB -0.076 32.410 32.500 -0.022 0.000 0.722 20 K HN 0.686 nan 8.250 nan 0.000 0.446 21 E N -0.444 119.728 120.200 -0.047 0.000 2.051 21 E HA -0.101 4.250 4.350 0.002 0.000 0.189 21 E C 1.843 178.407 176.600 -0.061 0.000 0.979 21 E CA 0.848 57.220 56.400 -0.046 0.000 0.803 21 E CB -0.250 29.423 29.700 -0.046 0.000 0.761 21 E HN 0.354 nan 8.360 nan 0.000 0.451 22 A N 1.043 123.808 122.820 -0.091 0.000 1.870 22 A HA -0.255 4.066 4.320 0.002 0.000 0.219 22 A C 2.446 179.967 177.584 -0.104 0.000 1.224 22 A CA 2.463 54.420 52.037 -0.133 0.000 0.650 22 A CB -1.691 17.184 19.000 -0.208 0.000 0.836 22 A HN 0.490 nan 8.150 nan 0.000 0.454 23 G N -1.207 107.543 108.800 -0.083 0.000 2.408 23 G HA2 -0.178 3.783 3.960 0.002 0.000 0.217 23 G HA3 -0.178 3.783 3.960 0.002 0.000 0.217 23 G C 1.644 176.530 174.900 -0.023 0.000 1.150 23 G CA 1.049 46.120 45.100 -0.048 0.000 0.776 23 G HN 0.595 nan 8.290 nan 0.000 0.542 24 K N 0.037 120.422 120.400 -0.025 0.000 2.063 24 K HA -0.067 4.254 4.320 0.002 0.000 0.208 24 K C 2.737 179.332 176.600 -0.007 0.000 1.048 24 K CA 1.053 57.332 56.287 -0.013 0.000 0.928 24 K CB -0.120 32.371 32.500 -0.015 0.000 0.713 24 K HN 0.197 nan 8.250 nan 0.000 0.442 25 R N 0.425 120.915 120.500 -0.017 0.000 2.093 25 R HA 0.014 4.355 4.340 0.002 0.000 0.224 25 R C 2.412 178.721 176.300 0.015 0.000 1.101 25 R CA 0.588 56.683 56.100 -0.008 0.000 0.979 25 R CB -0.293 29.992 30.300 -0.025 0.000 0.877 25 R HN 0.188 nan 8.270 nan 0.000 0.441 26 L N 0.641 121.869 121.223 0.008 0.000 2.042 26 L HA -0.193 4.149 4.340 0.002 0.000 0.210 26 L C 2.454 179.366 176.870 0.070 0.000 1.076 26 L CA 1.419 56.292 54.840 0.056 0.000 0.749 26 L CB -0.400 41.685 42.059 0.044 0.000 0.893 26 L HN 0.229 nan 8.230 nan 0.000 0.432 27 A N -0.329 122.512 122.820 0.036 0.000 1.873 27 A HA -0.135 4.186 4.320 0.002 0.000 0.215 27 A C 2.302 179.901 177.584 0.024 0.000 1.186 27 A CA 1.563 53.617 52.037 0.029 0.000 0.616 27 A CB -1.278 17.736 19.000 0.023 0.000 0.823 27 A HN 0.490 nan 8.150 nan 0.000 0.442 28 G N -0.806 108.009 108.800 0.025 0.000 2.442 28 G HA2 -0.220 3.741 3.960 0.002 0.000 0.219 28 G HA3 -0.220 3.741 3.960 0.002 0.000 0.219 28 G C 1.962 176.875 174.900 0.022 0.000 1.141 28 G CA 1.719 46.832 45.100 0.021 0.000 0.763 28 G HN 0.635 nan 8.290 nan 0.000 0.554 29 S N -0.085 115.645 115.700 0.050 0.000 2.362 29 S HA 0.028 4.499 4.470 0.002 0.000 0.221 29 S C 2.381 176.964 174.600 -0.029 0.000 1.032 29 S CA 0.699 58.953 58.200 0.091 0.000 0.973 29 S CB -0.274 63.052 63.200 0.210 0.000 0.849 29 S HN 0.324 nan 8.310 nan 0.000 0.465 30 I N 1.831 122.353 120.570 -0.080 0.000 2.074 30 I HA -0.244 3.927 4.170 0.002 0.000 0.238 30 I C 2.297 178.314 176.117 -0.166 0.000 1.037 30 I CA 1.548 62.704 61.300 -0.240 0.000 1.301 30 I CB -0.351 37.595 38.000 -0.091 0.000 1.016 30 I HN 0.361 nan 8.210 nan 0.000 0.400 31 I N 0.075 120.598 120.570 -0.077 0.000 2.179 31 I HA -0.250 3.921 4.170 0.002 0.000 0.242 31 I C 2.734 178.816 176.117 -0.058 0.000 1.088 31 I CA 1.464 62.730 61.300 -0.057 0.000 1.357 31 I CB -1.332 36.661 38.000 -0.011 0.000 1.051 31 I HN 0.208 nan 8.210 nan 0.000 0.409 32 S N 0.546 116.222 115.700 -0.039 0.000 2.372 32 S HA -0.234 4.237 4.470 0.002 0.000 0.227 32 S C 1.631 176.202 174.600 -0.049 0.000 1.044 32 S CA 1.483 59.666 58.200 -0.030 0.000 1.050 32 S CB -0.316 62.879 63.200 -0.008 0.000 0.901 32 S HN 0.497 nan 8.310 nan 0.000 0.447 33 E N 0.376 120.527 120.200 -0.082 0.000 2.511 33 E HA 0.047 4.398 4.350 0.002 0.000 0.196 33 E C 0.346 176.883 176.600 -0.106 0.000 1.066 33 E CA -0.018 56.326 56.400 -0.093 0.000 0.871 33 E CB 0.012 29.627 29.700 -0.141 0.000 0.863 33 E HN 0.369 nan 8.360 nan 0.000 0.520 34 K N 0.170 120.505 120.400 -0.107 0.000 3.117 34 K HA -0.184 4.137 4.320 0.002 0.000 0.269 34 K C 0.282 176.807 176.600 -0.125 0.000 1.098 34 K CA 0.096 56.316 56.287 -0.111 0.000 0.785 34 K CB -1.376 31.069 32.500 -0.092 0.000 1.242 34 K HN 0.166 nan 8.250 nan 0.000 0.491 35 L N -0.827 120.308 121.223 -0.146 0.000 2.607 35 L HA 0.366 4.707 4.340 0.002 0.000 0.228 35 L C 0.663 177.463 176.870 -0.118 0.000 1.123 35 L CA 0.370 55.127 54.840 -0.138 0.000 0.890 35 L CB 0.647 42.594 42.059 -0.186 0.000 1.103 35 L HN 0.372 nan 8.230 nan 0.000 0.468 36 A N -1.194 121.552 122.820 -0.124 0.000 2.612 36 A HA 0.738 5.059 4.320 0.002 0.000 0.293 36 A C 0.171 177.660 177.584 -0.159 0.000 1.075 36 A CA 0.086 52.055 52.037 -0.114 0.000 0.680 36 A CB 0.842 19.805 19.000 -0.060 0.000 1.279 36 A HN -0.080 nan 8.150 nan 0.000 0.411 37 A N -0.497 122.196 122.820 -0.211 0.000 1.935 37 A HA 0.455 4.776 4.320 0.002 0.000 0.214 37 A C 1.144 178.633 177.584 -0.158 0.000 1.178 37 A CA 1.671 53.461 52.037 -0.412 0.000 0.640 37 A CB -0.895 17.681 19.000 -0.707 0.000 0.825 37 A HN 2.610 nan 8.150 nan 0.000 0.447 38 C N -3.728 115.587 119.300 0.025 0.000 3.275 38 C HA 0.646 5.107 4.460 0.002 0.000 0.340 38 C C -1.599 173.463 174.990 0.120 0.000 1.366 38 C CA -0.734 58.369 59.018 0.141 0.000 1.227 38 C CB 0.919 28.850 27.740 0.317 0.000 1.512 38 C HN 0.420 nan 8.230 nan 0.000 0.461 39 V N 3.421 123.399 119.914 0.107 0.000 2.569 39 V HA 0.501 4.622 4.120 0.002 0.000 0.301 39 V C -0.854 175.283 176.094 0.070 0.000 1.044 39 V CA -0.307 62.039 62.300 0.078 0.000 0.874 39 V CB 1.766 33.620 31.823 0.051 0.000 1.002 39 V HN 0.872 nan 8.190 nan 0.000 0.424 40 N N 4.591 123.327 118.700 0.060 0.000 2.455 40 N HA 0.546 5.287 4.740 0.002 0.000 0.280 40 N C -0.677 174.838 175.510 0.009 0.000 1.055 40 N CA -0.281 52.790 53.050 0.034 0.000 0.961 40 N CB 2.344 40.847 38.487 0.027 0.000 1.121 40 N HN 0.586 nan 8.380 nan 0.000 0.476 41 I N 1.993 122.565 120.570 0.003 0.000 2.306 41 I HA 0.192 4.363 4.170 0.002 0.000 0.288 41 I C -0.084 176.020 176.117 -0.021 0.000 1.036 41 I CA -0.860 60.433 61.300 -0.011 0.000 1.221 41 I CB 1.045 39.042 38.000 -0.005 0.000 1.385 41 I HN -0.025 nan 8.210 nan 0.000 0.472 42 V N 9.126 129.016 119.914 -0.038 0.000 2.368 42 V HA 0.269 4.390 4.120 0.002 0.000 0.266 42 V C -1.761 174.314 176.094 -0.032 0.000 1.045 42 V CA -1.232 61.044 62.300 -0.040 0.000 0.899 42 V CB 0.695 32.480 31.823 -0.063 0.000 1.006 42 V HN 0.599 nan 8.190 nan 0.000 0.470 43 P HA 0.336 nan 4.420 nan 0.000 0.287 43 P C 0.642 177.935 177.300 -0.011 0.000 1.296 43 P CA 0.031 63.121 63.100 -0.016 0.000 0.811 43 P CB 1.166 32.858 31.700 -0.013 0.000 1.211 44 G N 0.113 108.909 108.800 -0.007 0.000 2.321 44 G HA2 -0.237 3.724 3.960 0.002 0.000 0.287 44 G HA3 -0.237 3.724 3.960 0.002 0.000 0.287 44 G C 0.150 175.051 174.900 0.001 0.000 1.018 44 G CA 0.594 45.693 45.100 -0.002 0.000 0.855 44 G HN 0.750 nan 8.290 nan 0.000 0.507 45 I N -2.504 118.067 120.570 0.001 0.000 2.440 45 I HA 0.808 4.979 4.170 0.002 0.000 0.294 45 I C 0.029 176.158 176.117 0.020 0.000 0.995 45 I CA -1.391 59.913 61.300 0.006 0.000 1.306 45 I CB 1.584 39.580 38.000 -0.007 0.000 1.407 45 I HN 0.198 nan 8.210 nan 0.000 0.501 46 E N 4.119 124.336 120.200 0.028 0.000 2.175 46 E HA 0.510 4.861 4.350 0.002 0.000 0.278 46 E C -1.243 175.394 176.600 0.062 0.000 0.969 46 E CA -0.656 55.770 56.400 0.042 0.000 0.796 46 E CB 1.224 30.946 29.700 0.037 0.000 1.104 46 E HN 0.788 nan 8.360 nan 0.000 0.395 47 S N 2.909 118.664 115.700 0.090 0.000 2.478 47 S HA 0.410 4.881 4.470 0.002 0.000 0.312 47 S C -1.008 173.732 174.600 0.233 0.000 1.094 47 S CA -0.704 57.575 58.200 0.132 0.000 1.081 47 S CB 1.468 64.725 63.200 0.095 0.000 1.007 47 S HN 0.394 nan 8.310 nan 0.000 0.475 48 V N 5.367 125.424 119.914 0.239 0.000 2.459 48 V HA 0.754 4.875 4.120 0.002 0.000 0.295 48 V C -0.885 175.425 176.094 0.359 0.000 1.029 48 V CA -0.640 61.793 62.300 0.222 0.000 0.874 48 V CB 0.604 32.499 31.823 0.119 0.000 0.985 48 V HN 0.918 nan 8.190 nan 0.000 0.438 49 Y N 1.518 121.872 120.300 0.089 0.000 2.779 49 Y HA 0.588 5.138 4.550 0.001 0.000 0.340 49 Y C -1.619 174.419 175.900 0.229 0.000 1.252 49 Y CA -1.922 56.271 58.100 0.155 0.000 1.072 49 Y CB 1.109 39.636 38.460 0.112 0.000 1.343 49 Y HN 0.657 nan 8.280 nan 0.000 0.450 50 W N 2.603 123.974 121.300 0.118 0.000 2.391 50 W HA 0.538 5.200 4.660 0.004 0.000 0.311 50 W C -2.255 174.391 176.519 0.212 0.000 1.087 50 W CA -1.026 56.357 57.345 0.064 0.000 1.209 50 W CB 1.604 31.106 29.460 0.070 0.000 1.273 50 W HN 0.776 nan 8.180 nan 0.000 0.482 51 W N 6.445 127.482 121.300 -0.440 0.000 3.326 51 W HA 0.204 4.863 4.660 -0.000 0.000 0.333 51 W C -0.273 176.071 176.519 -0.291 0.000 1.108 51 W CA -0.540 56.684 57.345 -0.202 0.000 1.245 51 W CB 0.647 30.034 29.460 -0.123 0.000 1.331 51 W HN 0.597 nan 8.180 nan 0.000 0.464 52 E N 3.670 123.449 120.200 -0.702 0.000 2.252 52 E HA -0.194 4.157 4.350 0.002 0.000 0.218 52 E C 1.096 177.489 176.600 -0.344 0.000 1.253 52 E CA 1.335 57.401 56.400 -0.557 0.000 0.705 52 E CB -1.156 28.158 29.700 -0.643 0.000 1.172 52 E HN 1.161 nan 8.360 nan 0.000 0.369 53 G N 0.092 108.733 108.800 -0.266 0.000 2.162 53 G HA2 -0.375 3.587 3.960 0.002 0.000 0.260 53 G HA3 -0.375 3.587 3.960 0.002 0.000 0.260 53 G C 0.194 174.774 174.900 -0.534 0.000 0.976 53 G CA 1.065 46.091 45.100 -0.124 0.000 0.655 53 G HN 0.529 nan 8.290 nan 0.000 0.533 54 K N -1.560 118.149 120.400 -1.152 0.000 2.454 54 K HA 0.620 4.941 4.320 0.002 0.000 0.279 54 K C -0.926 174.840 176.600 -1.390 0.000 1.020 54 K CA -0.451 54.981 56.287 -1.424 0.000 0.850 54 K CB 0.666 32.811 32.500 -0.591 0.000 1.529 54 K HN 0.457 nan 8.250 nan 0.000 0.390 55 V N 2.360 121.816 119.914 -0.764 0.000 2.304 55 V HA 0.187 4.308 4.120 0.002 0.000 0.262 55 V C 0.074 175.966 176.094 -0.336 0.000 1.061 55 V CA -0.354 61.717 62.300 -0.382 0.000 0.872 55 V CB 0.179 31.945 31.823 -0.095 0.000 1.077 55 V HN 0.641 nan 8.190 nan 0.000 0.480 56 Q N 3.335 122.855 119.800 -0.466 0.000 2.354 56 Q HA 0.501 4.842 4.340 0.002 0.000 0.244 56 Q C 0.140 175.895 176.000 -0.409 0.000 0.969 56 Q CA 0.261 55.768 55.803 -0.493 0.000 0.885 56 Q CB 1.385 29.598 28.738 -0.875 0.000 1.241 56 Q HN 0.908 nan 8.270 nan 0.000 0.461 57 T N 0.951 115.395 114.554 -0.184 0.000 2.971 57 T HA 0.636 4.988 4.350 0.002 0.000 0.304 57 T C -1.439 173.286 174.700 0.041 0.000 1.038 57 T CA -0.924 61.164 62.100 -0.021 0.000 1.007 57 T CB 1.059 69.919 68.868 -0.013 0.000 1.055 57 T HN 0.467 nan 8.240 nan 0.000 0.451 58 D N 2.059 122.529 120.400 0.117 0.000 2.601 58 D HA 0.642 5.283 4.640 0.002 0.000 0.230 58 D C -0.513 175.830 176.300 0.072 0.000 1.106 58 D CA -0.514 53.539 54.000 0.090 0.000 0.873 58 D CB 2.062 42.928 40.800 0.111 0.000 1.515 58 D HN 0.897 nan 8.370 nan 0.000 0.468 59 A N 1.334 124.186 122.820 0.052 0.000 2.320 59 A HA 0.572 4.893 4.320 0.002 0.000 0.287 59 A C 0.018 177.630 177.584 0.045 0.000 1.181 59 A CA -0.087 51.974 52.037 0.039 0.000 0.831 59 A CB 0.421 19.436 19.000 0.025 0.000 1.102 59 A HN 0.482 nan 8.150 nan 0.000 0.513 60 E N 0.858 121.081 120.200 0.038 0.000 2.458 60 E HA 0.431 4.782 4.350 0.002 0.000 0.278 60 E C -1.204 175.404 176.600 0.013 0.000 1.004 60 E CA -0.788 55.634 56.400 0.037 0.000 0.823 60 E CB 1.890 31.628 29.700 0.065 0.000 1.396 60 E HN 0.834 nan 8.360 nan 0.000 0.463 61 E N 0.572 120.773 120.200 0.002 0.000 2.359 61 E HA 0.595 4.947 4.350 0.002 0.000 0.266 61 E C -1.211 175.379 176.600 -0.017 0.000 0.920 61 E CA -1.024 55.369 56.400 -0.011 0.000 0.788 61 E CB 2.082 31.770 29.700 -0.019 0.000 1.279 61 E HN 0.163 nan 8.360 nan 0.000 0.438 62 L N 1.293 122.491 121.223 -0.042 0.000 2.322 62 L HA 0.380 4.721 4.340 0.002 0.000 0.281 62 L C -1.588 175.240 176.870 -0.071 0.000 1.014 62 L CA -0.776 54.018 54.840 -0.077 0.000 0.815 62 L CB 1.277 43.249 42.059 -0.145 0.000 1.247 62 L HN 0.479 nan 8.230 nan 0.000 0.421 63 L N 6.390 127.582 121.223 -0.051 0.000 2.280 63 L HA 0.483 4.824 4.340 0.002 0.000 0.287 63 L C -0.465 176.386 176.870 -0.031 0.000 1.023 63 L CA 0.184 55.012 54.840 -0.020 0.000 0.819 63 L CB 1.203 43.276 42.059 0.024 0.000 1.212 63 L HN 0.500 nan 8.230 nan 0.000 0.420 64 I N 5.428 125.980 120.570 -0.030 0.000 2.291 64 I HA 0.310 4.482 4.170 0.002 0.000 0.290 64 I C -0.313 175.862 176.117 0.097 0.000 1.050 64 I CA 0.004 61.329 61.300 0.041 0.000 1.245 64 I CB 0.592 38.600 38.000 0.014 0.000 1.405 64 I HN 0.407 nan 8.210 nan 0.000 0.478 65 I N 7.021 127.668 120.570 0.129 0.000 2.330 65 I HA 0.261 4.432 4.170 0.002 0.000 0.289 65 I C -0.259 175.922 176.117 0.106 0.000 1.001 65 I CA -0.734 60.626 61.300 0.100 0.000 1.193 65 I CB 1.007 39.054 38.000 0.079 0.000 1.345 65 I HN 0.342 nan 8.210 nan 0.000 0.461 66 K N 4.313 124.780 120.400 0.112 0.000 2.253 66 K HA 0.585 4.906 4.320 0.002 0.000 0.277 66 K C -0.189 176.437 176.600 0.042 0.000 1.053 66 K CA -0.262 56.097 56.287 0.121 0.000 0.892 66 K CB 1.482 34.122 32.500 0.233 0.000 1.102 66 K HN 0.562 nan 8.250 nan 0.000 0.469 67 T N 1.175 115.740 114.554 0.017 0.000 2.618 67 T HA 0.481 4.832 4.350 0.002 0.000 0.293 67 T C -0.992 173.689 174.700 -0.032 0.000 1.093 67 T CA -0.846 61.231 62.100 -0.037 0.000 1.061 67 T CB 0.766 69.609 68.868 -0.041 0.000 1.498 67 T HN 0.499 nan 8.240 nan 0.000 0.494 68 R N 1.346 121.816 120.500 -0.050 0.000 2.404 68 R HA 0.336 4.677 4.340 0.002 0.000 0.291 68 R C 1.209 177.493 176.300 -0.027 0.000 1.025 68 R CA -0.431 55.644 56.100 -0.041 0.000 0.991 68 R CB 0.801 31.068 30.300 -0.055 0.000 1.053 68 R HN 0.776 nan 8.270 nan 0.000 0.479 69 E N 1.055 121.244 120.200 -0.018 0.000 2.147 69 E HA -0.229 4.122 4.350 0.002 0.000 0.199 69 E C 1.034 177.623 176.600 -0.017 0.000 1.005 69 E CA 1.906 58.297 56.400 -0.015 0.000 0.810 69 E CB 0.199 29.892 29.700 -0.012 0.000 0.736 69 E HN 0.593 nan 8.360 nan 0.000 0.460 70 S N 0.343 116.030 115.700 -0.022 0.000 2.399 70 S HA -0.111 4.360 4.470 0.002 0.000 0.231 70 S C 1.768 176.355 174.600 -0.022 0.000 1.022 70 S CA 0.712 58.899 58.200 -0.022 0.000 0.983 70 S CB -0.042 63.142 63.200 -0.027 0.000 0.803 70 S HN 0.281 nan 8.310 nan 0.000 0.480 71 L N 0.849 122.055 121.223 -0.028 0.000 2.607 71 L HA 0.243 4.584 4.340 0.002 0.000 0.228 71 L C 1.822 178.681 176.870 -0.018 0.000 1.123 71 L CA -0.047 54.775 54.840 -0.029 0.000 0.890 71 L CB -0.161 41.870 42.059 -0.045 0.000 1.103 71 L HN 0.227 nan 8.230 nan 0.000 0.468 72 L N 0.210 121.426 121.223 -0.012 0.000 2.081 72 L HA -0.247 4.094 4.340 0.002 0.000 0.212 72 L C 1.859 178.731 176.870 0.003 0.000 1.080 72 L CA 1.962 56.800 54.840 -0.003 0.000 0.754 72 L CB -0.386 41.671 42.059 -0.004 0.000 0.893 72 L HN 0.229 nan 8.230 nan 0.000 0.433 73 D N -0.346 120.055 120.400 0.001 0.000 2.103 73 D HA -0.086 4.555 4.640 0.002 0.000 0.199 73 D C 2.244 178.552 176.300 0.015 0.000 0.978 73 D CA 1.508 55.512 54.000 0.007 0.000 0.829 73 D CB -0.335 40.467 40.800 0.004 0.000 0.981 73 D HN 0.453 nan 8.370 nan 0.000 0.464 74 A N 0.860 123.686 122.820 0.010 0.000 1.908 74 A HA -0.165 4.156 4.320 0.002 0.000 0.218 74 A C 2.131 179.739 177.584 0.039 0.000 1.181 74 A CA 1.203 53.252 52.037 0.019 0.000 0.627 74 A CB -0.732 18.267 19.000 -0.001 0.000 0.818 74 A HN 0.258 nan 8.150 nan 0.000 0.445 75 L N -0.289 120.946 121.223 0.020 0.000 2.056 75 L HA -0.074 4.267 4.340 0.002 0.000 0.207 75 L C 2.340 179.255 176.870 0.075 0.000 1.078 75 L CA 2.809 57.669 54.840 0.033 0.000 0.749 75 L CB -1.103 40.959 42.059 0.006 0.000 0.901 75 L HN 0.350 nan 8.230 nan 0.000 0.433 76 T N -0.674 113.909 114.554 0.048 0.000 2.867 76 T HA -0.085 4.266 4.350 0.002 0.000 0.268 76 T C 1.706 176.434 174.700 0.046 0.000 1.057 76 T CA 1.149 63.273 62.100 0.041 0.000 1.136 76 T CB -0.136 68.744 68.868 0.020 0.000 0.874 76 T HN 0.311 nan 8.240 nan 0.000 0.466 77 E N 0.703 120.935 120.200 0.053 0.000 2.072 77 E HA -0.099 4.252 4.350 0.002 0.000 0.190 77 E C 1.984 178.623 176.600 0.066 0.000 0.982 77 E CA 1.087 57.515 56.400 0.046 0.000 0.803 77 E CB -0.453 29.269 29.700 0.037 0.000 0.755 77 E HN 0.646 nan 8.360 nan 0.000 0.453 78 H N 0.496 119.568 119.070 0.003 0.000 2.352 78 H HA -0.068 4.489 4.556 0.002 0.000 0.299 78 H C 2.016 177.354 175.328 0.016 0.000 1.097 78 H CA 1.827 57.879 56.048 0.007 0.000 1.311 78 H CB 0.022 29.786 29.762 0.004 0.000 1.377 78 H HN -0.082 nan 8.280 nan 0.000 0.504 79 V N 0.807 120.802 119.914 0.134 0.000 2.407 79 V HA -0.246 3.875 4.120 0.002 0.000 0.248 79 V C 2.250 178.355 176.094 0.018 0.000 1.055 79 V CA 2.148 64.500 62.300 0.087 0.000 1.049 79 V CB -0.369 31.507 31.823 0.088 0.000 0.662 79 V HN 0.443 nan 8.190 nan 0.000 0.455 80 K N 0.237 120.631 120.400 -0.009 0.000 2.001 80 K HA -0.107 4.214 4.320 0.002 0.000 0.208 80 K C 2.379 178.966 176.600 -0.022 0.000 1.048 80 K CA 1.424 57.700 56.287 -0.018 0.000 0.932 80 K CB -0.555 31.937 32.500 -0.014 0.000 0.715 80 K HN 0.427 nan 8.250 nan 0.000 0.437 81 A N 1.894 124.679 122.820 -0.059 0.000 1.971 81 A HA -0.226 4.095 4.320 0.002 0.000 0.222 81 A C 0.832 178.347 177.584 -0.116 0.000 1.182 81 A CA 1.978 53.960 52.037 -0.092 0.000 0.649 81 A CB -0.601 18.320 19.000 -0.133 0.000 0.818 81 A HN 0.463 nan 8.150 nan 0.000 0.458 82 N N -0.952 117.655 118.700 -0.155 0.000 2.699 82 N HA 0.234 4.975 4.740 0.002 0.000 0.317 82 N C -0.700 174.787 175.510 -0.038 0.000 1.661 82 N CA -0.114 52.852 53.050 -0.140 0.000 0.979 82 N CB 0.512 38.841 38.487 -0.264 0.000 1.329 82 N HN 0.476 nan 8.380 nan 0.000 0.497 83 H N 0.226 119.221 119.070 -0.125 0.000 3.086 83 H HA 0.091 4.649 4.556 0.002 0.000 0.353 83 H C 0.012 175.245 175.328 -0.157 0.000 1.134 83 H CA -0.385 55.573 56.048 -0.151 0.000 1.248 83 H CB 1.635 31.316 29.762 -0.136 0.000 1.878 83 H HN 0.168 nan 8.280 nan 0.000 0.527 84 E N 3.323 123.407 120.200 -0.194 0.000 2.110 84 E HA -0.105 4.246 4.350 0.002 0.000 0.193 84 E C -0.191 176.475 176.600 0.111 0.000 0.988 84 E CA 0.941 57.273 56.400 -0.113 0.000 0.804 84 E CB 0.218 29.738 29.700 -0.301 0.000 0.745 84 E HN 0.309 nan 8.360 nan 0.000 0.458 85 Y N 1.255 121.734 120.300 0.299 0.000 2.299 85 Y HA 0.014 4.564 4.550 -0.000 0.000 0.335 85 Y C 1.405 177.326 175.900 0.036 0.000 1.287 85 Y CA -0.765 57.394 58.100 0.098 0.000 1.424 85 Y CB 0.226 38.698 38.460 0.019 0.000 1.326 85 Y HN -0.062 nan 8.280 nan 0.000 0.567 86 D N 0.073 120.584 120.400 0.185 0.000 2.162 86 D HA -0.004 4.637 4.640 0.002 0.000 0.205 86 D C -0.033 176.299 176.300 0.053 0.000 0.964 86 D CA 1.207 55.264 54.000 0.095 0.000 0.847 86 D CB 0.225 41.076 40.800 0.085 0.000 0.988 86 D HN 0.192 nan 8.370 nan 0.000 0.480 87 V N 4.198 124.142 119.914 0.049 0.000 2.225 87 V HA 0.194 4.315 4.120 0.002 0.000 0.264 87 V C -2.198 173.880 176.094 -0.027 0.000 1.067 87 V CA -1.220 61.084 62.300 0.008 0.000 0.903 87 V CB 0.883 32.721 31.823 0.024 0.000 1.136 87 V HN 0.018 nan 8.190 nan 0.000 0.456 88 P HA 0.073 nan 4.420 nan 0.000 0.268 88 P C 0.018 177.246 177.300 -0.119 0.000 1.205 88 P CA -0.064 62.892 63.100 -0.240 0.000 0.771 88 P CB 0.953 32.303 31.700 -0.583 0.000 0.858 89 E N 2.028 122.190 120.200 -0.063 0.000 2.406 89 E HA 0.189 4.540 4.350 0.002 0.000 0.258 89 E C -0.824 175.775 176.600 -0.002 0.000 1.043 89 E CA -0.466 55.927 56.400 -0.013 0.000 0.929 89 E CB 0.132 29.844 29.700 0.021 0.000 0.969 89 E HN 0.265 nan 8.360 nan 0.000 0.462 90 V N 6.702 126.620 119.914 0.006 0.000 2.567 90 V HA 0.552 4.674 4.120 0.002 0.000 0.298 90 V C -0.923 175.186 176.094 0.025 0.000 1.047 90 V CA -0.562 61.755 62.300 0.028 0.000 0.880 90 V CB 1.016 32.849 31.823 0.017 0.000 1.009 90 V HN 0.676 nan 8.190 nan 0.000 0.429 91 I N 4.132 124.724 120.570 0.037 0.000 2.722 91 I HA 1.014 5.185 4.170 0.002 0.000 0.295 91 I C -0.389 175.698 176.117 -0.049 0.000 1.161 91 I CA -0.831 60.465 61.300 -0.008 0.000 1.032 91 I CB 2.137 40.127 38.000 -0.017 0.000 1.244 91 I HN 0.803 nan 8.210 nan 0.000 0.421 92 A N 6.941 129.721 122.820 -0.066 0.000 2.337 92 A HA 0.920 5.241 4.320 0.002 0.000 0.329 92 A C -0.914 176.602 177.584 -0.114 0.000 1.146 92 A CA -0.702 51.291 52.037 -0.074 0.000 0.800 92 A CB 1.395 20.374 19.000 -0.035 0.000 1.220 92 A HN 0.770 nan 8.150 nan 0.000 0.472 93 L N 2.188 123.337 121.223 -0.123 0.000 2.401 93 L HA 0.511 4.852 4.340 0.002 0.000 0.266 93 L C -2.626 174.210 176.870 -0.056 0.000 0.991 93 L CA -2.143 52.628 54.840 -0.114 0.000 0.818 93 L CB 2.661 44.611 42.059 -0.182 0.000 1.321 93 L HN 0.433 nan 8.230 nan 0.000 0.413 94 P HA 0.372 nan 4.420 nan 0.000 0.284 94 P C -0.749 176.549 177.300 -0.004 0.000 1.253 94 P CA -0.274 62.817 63.100 -0.016 0.000 0.800 94 P CB 0.954 32.646 31.700 -0.014 0.000 0.961 95 I N 3.156 123.734 120.570 0.012 0.000 2.365 95 I HA 0.182 4.353 4.170 0.002 0.000 0.291 95 I C 0.733 176.863 176.117 0.023 0.000 1.004 95 I CA -0.393 60.922 61.300 0.026 0.000 1.311 95 I CB 0.766 38.796 38.000 0.051 0.000 1.401 95 I HN 0.039 nan 8.210 nan 0.000 0.491 96 K N 5.391 125.804 120.400 0.020 0.000 2.403 96 K HA 0.439 4.760 4.320 0.002 0.000 0.235 96 K C 0.314 176.930 176.600 0.026 0.000 1.142 96 K CA -0.039 56.259 56.287 0.019 0.000 1.114 96 K CB 0.347 32.854 32.500 0.012 0.000 1.777 96 K HN 0.818 nan 8.250 nan 0.000 0.424 97 G N 0.332 109.154 108.800 0.037 0.000 2.682 97 G HA2 0.094 4.055 3.960 0.002 0.000 0.256 97 G HA3 0.094 4.055 3.960 0.002 0.000 0.256 97 G C 0.273 175.203 174.900 0.049 0.000 1.333 97 G CA -0.237 44.891 45.100 0.046 0.000 0.904 97 G HN 1.025 nan 8.290 nan 0.000 0.569 98 G N -1.532 107.299 108.800 0.051 0.000 2.359 98 G HA2 0.419 4.380 3.960 0.002 0.000 0.303 98 G HA3 0.419 4.380 3.960 0.002 0.000 0.303 98 G C -0.280 174.663 174.900 0.072 0.000 1.293 98 G CA 0.386 45.514 45.100 0.047 0.000 0.964 98 G HN 2.178 nan 8.290 nan 0.000 0.531 99 N N 0.004 118.743 118.700 0.066 0.000 2.068 99 N HA 0.022 4.764 4.740 0.002 0.000 0.290 99 N C 1.577 177.174 175.510 0.145 0.000 1.372 99 N CA 0.484 53.590 53.050 0.092 0.000 0.863 99 N CB 0.574 39.113 38.487 0.088 0.000 1.174 99 N HN 0.898 nan 8.380 nan 0.000 0.494 100 L N 4.600 125.885 121.223 0.103 0.000 2.131 100 L HA -0.066 4.275 4.340 0.002 0.000 0.210 100 L C 1.774 178.712 176.870 0.113 0.000 1.092 100 L CA 1.784 56.683 54.840 0.097 0.000 0.759 100 L CB -0.285 41.812 42.059 0.063 0.000 0.903 100 L HN 0.573 nan 8.230 nan 0.000 0.435 101 K N -1.931 118.537 120.400 0.114 0.000 2.103 101 K HA -0.202 4.119 4.320 0.002 0.000 0.204 101 K C 2.092 178.794 176.600 0.171 0.000 1.052 101 K CA 1.505 57.859 56.287 0.113 0.000 0.945 101 K CB -0.390 32.156 32.500 0.076 0.000 0.722 101 K HN 0.304 nan 8.250 nan 0.000 0.443 102 Y N 1.803 122.165 120.300 0.104 0.000 2.097 102 Y HA -0.233 4.318 4.550 0.002 0.000 0.282 102 Y C 1.749 177.801 175.900 0.253 0.000 1.152 102 Y CA 1.520 59.731 58.100 0.186 0.000 1.136 102 Y CB -0.250 38.285 38.460 0.126 0.000 0.975 102 Y HN -0.057 nan 8.280 nan 0.000 0.498 103 L N -0.184 121.174 121.223 0.226 0.000 2.265 103 L HA -0.193 4.148 4.340 0.002 0.000 0.215 103 L C 2.056 178.940 176.870 0.024 0.000 1.117 103 L CA 1.470 56.380 54.840 0.117 0.000 0.782 103 L CB -0.356 41.785 42.059 0.136 0.000 0.914 103 L HN 0.335 nan 8.230 nan 0.000 0.441 104 E N -1.389 118.842 120.200 0.052 0.000 2.127 104 E HA -0.180 4.171 4.350 0.002 0.000 0.191 104 E C 1.805 178.413 176.600 0.015 0.000 0.964 104 E CA 0.642 57.059 56.400 0.029 0.000 0.832 104 E CB -0.149 29.584 29.700 0.056 0.000 0.790 104 E HN 0.467 nan 8.360 nan 0.000 0.465 105 W N 2.006 123.223 121.300 -0.138 0.000 2.363 105 W HA -0.167 4.494 4.660 0.001 0.000 0.296 105 W C 1.763 178.147 176.519 -0.226 0.000 1.212 105 W CA 1.159 58.401 57.345 -0.171 0.000 1.260 105 W CB -0.255 29.087 29.460 -0.197 0.000 1.131 105 W HN 0.041 nan 8.180 nan 0.000 0.530 106 L N 1.491 122.469 121.223 -0.409 0.000 1.970 106 L HA -0.269 4.072 4.340 0.002 0.000 0.212 106 L C 2.901 179.531 176.870 -0.400 0.000 1.071 106 L CA 2.449 56.949 54.840 -0.566 0.000 0.751 106 L CB -0.971 40.890 42.059 -0.331 0.000 0.889 106 L HN -0.059 nan 8.230 nan 0.000 0.432 107 K N -0.240 120.027 120.400 -0.223 0.000 2.077 107 K HA -0.265 4.056 4.320 0.002 0.000 0.213 107 K C 1.818 178.299 176.600 -0.200 0.000 1.051 107 K CA 2.261 58.451 56.287 -0.162 0.000 0.929 107 K CB -0.193 32.254 32.500 -0.088 0.000 0.715 107 K HN 0.474 nan 8.250 nan 0.000 0.451 108 N N 0.311 118.874 118.700 -0.227 0.000 2.148 108 N HA -0.111 4.630 4.740 0.002 0.000 0.186 108 N C 1.834 177.195 175.510 -0.249 0.000 1.031 108 N CA 1.665 54.606 53.050 -0.181 0.000 0.848 108 N CB -0.518 37.911 38.487 -0.096 0.000 1.005 108 N HN 0.319 nan 8.380 nan 0.000 0.427 109 S N -0.023 115.403 115.700 -0.456 0.000 2.547 109 S HA -0.048 4.423 4.470 0.002 0.000 0.235 109 S C 0.990 175.376 174.600 -0.358 0.000 0.980 109 S CA 0.431 58.349 58.200 -0.469 0.000 0.941 109 S CB -0.832 61.857 63.200 -0.851 0.000 0.763 109 S HN 0.434 nan 8.310 nan 0.000 0.532 110 T N 0.410 114.772 114.554 -0.320 0.000 2.943 110 T HA 0.592 4.943 4.350 0.002 0.000 0.284 110 T C 0.005 174.617 174.700 -0.147 0.000 1.015 110 T CA -1.227 60.743 62.100 -0.216 0.000 1.042 110 T CB 1.578 70.325 68.868 -0.202 0.000 1.055 110 T HN 0.610 nan 8.240 nan 0.000 0.500 111 R N 0.000 120.431 120.500 -0.116 0.000 2.786 111 R HA 0.000 4.341 4.340 0.002 0.000 0.208 111 R CA 0.000 56.049 56.100 -0.084 0.000 0.921 111 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535