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 3ccl_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.646 32.600 0.077 0.000 1.302 2 Q N 2.038 121.825 119.800 -0.023 0.000 2.230 2 Q HA 0.761 5.101 4.340 0.000 0.000 0.248 2 Q C -1.293 174.685 176.000 -0.035 0.000 0.915 2 Q CA -0.328 55.449 55.803 -0.043 0.000 0.900 2 Q CB 2.434 31.164 28.738 -0.014 0.000 1.229 2 Q HN 0.861 nan 8.270 nan 0.000 0.439 3 M N 2.949 122.512 119.600 -0.062 0.000 2.371 3 M HA 0.381 4.861 4.480 0.000 0.000 0.287 3 M C -2.696 173.684 176.300 0.133 0.000 1.149 3 M CA -1.816 53.487 55.300 0.005 0.000 0.929 3 M CB 2.835 35.413 32.600 -0.036 0.000 1.683 3 M HN 0.204 nan 8.290 nan 0.000 0.470 4 P HA 0.097 nan 4.420 nan 0.000 0.268 4 P C -0.644 176.920 177.300 0.439 0.000 1.204 4 P CA 0.073 63.336 63.100 0.273 0.000 0.768 4 P CB 1.032 32.874 31.700 0.237 0.000 0.842 5 R N 3.943 124.651 120.500 0.347 0.000 2.115 5 R HA -0.020 4.320 4.340 0.000 0.000 0.230 5 R C 0.544 176.960 176.300 0.193 0.000 1.111 5 R CA 1.429 57.678 56.100 0.249 0.000 0.976 5 R CB 0.138 30.510 30.300 0.120 0.000 0.870 5 R HN 0.485 nan 8.270 nan 0.000 0.445 6 R N -0.771 119.870 120.500 0.234 0.000 2.673 6 R HA 0.415 4.755 4.340 0.000 0.000 0.281 6 R C -1.373 175.117 176.300 0.316 0.000 0.991 6 R CA -0.705 55.492 56.100 0.163 0.000 0.896 6 R CB 1.984 32.334 30.300 0.084 0.000 1.201 6 R HN 0.109 nan 8.270 nan 0.000 0.457 7 F N -1.727 118.314 119.950 0.150 0.000 2.744 7 F HA 0.383 4.910 4.527 -0.000 0.000 0.311 7 F C -1.521 174.383 175.800 0.173 0.000 1.144 7 F CA -1.280 56.808 58.000 0.147 0.000 0.938 7 F CB 1.232 40.319 39.000 0.145 0.000 1.292 7 F HN 0.203 nan 8.300 nan 0.000 0.444 8 N N 1.633 120.564 118.700 0.384 0.000 2.470 8 N HA 0.466 5.206 4.740 0.000 0.000 0.268 8 N C -0.760 174.960 175.510 0.351 0.000 1.136 8 N CA 0.489 53.715 53.050 0.293 0.000 0.961 8 N CB 1.631 40.284 38.487 0.277 0.000 1.067 8 N HN 0.835 nan 8.380 nan 0.000 0.468 9 T N 1.237 115.872 114.554 0.135 0.000 2.749 9 T HA 0.123 4.473 4.350 0.000 0.000 0.310 9 T C -1.467 172.942 174.700 -0.484 0.000 1.496 9 T CA -0.601 61.432 62.100 -0.111 0.000 1.006 9 T CB 0.308 69.205 68.868 0.049 0.000 1.457 9 T HN 0.322 nan 8.240 nan 0.000 0.497 10 Y N 1.860 121.655 120.300 -0.841 0.000 2.544 10 Y HA 0.434 4.984 4.550 -0.000 0.000 0.330 10 Y C 0.380 176.064 175.900 -0.360 0.000 1.136 10 Y CA -0.241 57.481 58.100 -0.631 0.000 1.417 10 Y CB 0.217 38.443 38.460 -0.390 0.000 1.229 10 Y HN 0.701 nan 8.280 nan 0.000 0.532 11 C N 11.038 129.913 119.300 -0.709 0.000 2.223 11 C HA 0.377 4.837 4.460 0.000 0.000 0.324 11 C C -1.027 173.430 174.990 -0.888 0.000 1.196 11 C CA -2.325 56.428 59.018 -0.441 0.000 1.628 11 C CB -0.169 27.542 27.740 -0.048 0.000 2.229 11 C HN 0.838 nan 8.230 nan 0.000 0.486 12 P HA -0.147 nan 4.420 nan 0.000 0.226 12 P C 0.845 177.846 177.300 -0.499 0.000 1.146 12 P CA 1.566 64.328 63.100 -0.564 0.000 0.773 12 P CB -0.018 31.364 31.700 -0.529 0.000 0.772 13 H N -0.974 117.993 119.070 -0.172 0.000 2.337 13 H HA 0.096 4.651 4.556 -0.000 0.000 0.311 13 H C 2.171 177.444 175.328 -0.093 0.000 1.054 13 H CA 0.909 56.907 56.048 -0.085 0.000 1.385 13 H CB -0.888 28.849 29.762 -0.041 0.000 1.437 13 H HN 0.182 nan 8.280 nan 0.000 0.553 14 C N 0.880 120.172 119.300 -0.014 0.000 2.456 14 C HA -0.011 4.449 4.460 0.000 0.000 0.279 14 C C 1.347 176.296 174.990 -0.069 0.000 1.427 14 C CA 0.199 59.194 59.018 -0.038 0.000 1.778 14 C CB -1.108 26.604 27.740 -0.047 0.000 1.842 14 C HN 0.693 nan 8.230 nan 0.000 0.531 15 N N 1.677 120.270 118.700 -0.179 0.000 2.776 15 N HA -0.169 4.571 4.740 0.000 0.000 0.249 15 N C -0.434 175.079 175.510 0.004 0.000 1.111 15 N CA 1.316 54.310 53.050 -0.093 0.000 0.711 15 N CB -0.851 37.669 38.487 0.055 0.000 1.065 15 N HN 0.903 nan 8.380 nan 0.000 0.556 16 E N -1.183 118.927 120.200 -0.150 0.000 2.388 16 E HA 0.252 4.602 4.350 0.000 0.000 0.280 16 E C -1.321 175.319 176.600 0.066 0.000 1.019 16 E CA -0.851 55.596 56.400 0.079 0.000 0.806 16 E CB 0.479 30.222 29.700 0.072 0.000 1.246 16 E HN 0.135 nan 8.360 nan 0.000 0.443 17 H N 1.321 120.434 119.070 0.072 0.000 2.964 17 H HA 0.204 4.760 4.556 -0.000 0.000 0.328 17 H C -0.333 175.036 175.328 0.069 0.000 1.030 17 H CA 0.669 56.777 56.048 0.099 0.000 1.445 17 H CB 0.598 30.441 29.762 0.134 0.000 1.449 17 H HN 0.300 nan 8.280 nan 0.000 0.581 18 Q N 1.409 121.290 119.800 0.134 0.000 2.501 18 Q HA 0.188 4.528 4.340 0.000 0.000 0.288 18 Q C -0.531 175.519 176.000 0.083 0.000 1.051 18 Q CA -0.875 54.962 55.803 0.057 0.000 0.788 18 Q CB 2.352 31.046 28.738 -0.075 0.000 1.469 18 Q HN 0.710 nan 8.270 nan 0.000 0.416 19 E N 1.603 121.800 120.200 -0.004 0.000 2.129 19 E HA 0.156 4.506 4.350 0.000 0.000 0.283 19 E C -0.952 175.574 176.600 -0.125 0.000 1.080 19 E CA 0.007 56.404 56.400 -0.006 0.000 0.867 19 E CB 0.312 30.012 29.700 0.000 0.000 1.056 19 E HN 0.384 nan 8.360 nan 0.000 0.404 20 H N 2.435 121.377 119.070 -0.212 0.000 2.496 20 H HA 0.269 4.825 4.556 -0.000 0.000 0.342 20 H C -0.399 174.778 175.328 -0.251 0.000 1.170 20 H CA -0.483 55.432 56.048 -0.222 0.000 1.274 20 H CB 1.197 30.816 29.762 -0.239 0.000 1.538 20 H HN 0.479 nan 8.280 nan 0.000 0.542 21 E N 1.571 121.737 120.200 -0.057 0.000 2.187 21 E HA 0.373 4.723 4.350 0.000 0.000 0.268 21 E C -1.299 175.234 176.600 -0.113 0.000 0.896 21 E CA -0.861 55.490 56.400 -0.082 0.000 0.766 21 E CB 1.319 30.965 29.700 -0.090 0.000 1.142 21 E HN 0.326 nan 8.360 nan 0.000 0.408 22 V N 3.851 123.702 119.914 -0.106 0.000 2.407 22 V HA 0.398 4.518 4.120 0.000 0.000 0.278 22 V C 0.059 175.918 176.094 -0.391 0.000 1.037 22 V CA -0.426 61.767 62.300 -0.179 0.000 0.900 22 V CB 1.172 33.084 31.823 0.149 0.000 0.983 22 V HN 0.705 nan 8.190 nan 0.000 0.459 23 E N 3.326 123.314 120.200 -0.355 0.000 2.340 23 E HA 0.448 4.798 4.350 0.000 0.000 0.273 23 E C -1.123 175.354 176.600 -0.205 0.000 0.891 23 E CA -0.974 55.205 56.400 -0.367 0.000 0.757 23 E CB 2.131 31.682 29.700 -0.248 0.000 1.231 23 E HN 0.620 nan 8.360 nan 0.000 0.439 24 K N 1.979 122.298 120.400 -0.135 0.000 2.297 24 K HA 0.202 4.522 4.320 0.000 0.000 0.286 24 K C -0.559 176.013 176.600 -0.047 0.000 1.053 24 K CA -0.485 55.791 56.287 -0.018 0.000 0.940 24 K CB 1.312 33.848 32.500 0.060 0.000 1.019 24 K HN 0.278 nan 8.250 nan 0.000 0.475 25 V N 5.261 125.152 119.914 -0.039 0.000 2.441 25 V HA -0.060 4.060 4.120 0.000 0.000 0.279 25 V C 0.889 176.969 176.094 -0.022 0.000 0.990 25 V CA 0.459 62.740 62.300 -0.031 0.000 1.116 25 V CB -0.533 31.279 31.823 -0.017 0.000 0.977 25 V HN 0.607 nan 8.190 nan 0.000 0.470 26 R N 3.338 123.823 120.500 -0.025 0.000 2.340 26 R HA 0.247 4.587 4.340 0.000 0.000 0.300 26 R C 0.358 176.651 176.300 -0.011 0.000 1.069 26 R CA -0.283 55.806 56.100 -0.018 0.000 0.984 26 R CB 0.887 31.173 30.300 -0.023 0.000 1.003 26 R HN 0.697 nan 8.270 nan 0.000 0.459 27 S N 1.433 117.129 115.700 -0.007 0.000 2.515 27 S HA 0.060 4.530 4.470 0.000 0.000 0.285 27 S C 0.613 175.212 174.600 -0.001 0.000 1.265 27 S CA -0.430 57.769 58.200 -0.002 0.000 1.079 27 S CB 0.957 64.157 63.200 -0.001 0.000 0.877 27 S HN 0.702 nan 8.310 nan 0.000 0.493 28 G N 2.457 111.258 108.800 0.002 0.000 2.527 28 G HA2 0.289 4.249 3.960 0.000 0.000 0.248 28 G HA3 0.289 4.249 3.960 0.000 0.000 0.248 28 G C -0.075 174.827 174.900 0.004 0.000 1.231 28 G CA -0.621 44.481 45.100 0.002 0.000 0.838 28 G HN 0.645 nan 8.290 nan 0.000 0.570 29 R N 0.361 120.862 120.500 0.003 0.000 2.490 29 R HA 0.180 4.520 4.340 0.000 0.000 0.278 29 R C 0.281 176.585 176.300 0.006 0.000 1.069 29 R CA -0.235 55.866 56.100 0.003 0.000 1.080 29 R CB 0.577 30.877 30.300 0.000 0.000 1.030 29 R HN 0.619 nan 8.270 nan 0.000 0.491 30 Q N -0.034 119.770 119.800 0.006 0.000 2.299 30 Q HA 0.068 4.408 4.340 0.000 0.000 0.246 30 Q C 0.932 176.936 176.000 0.006 0.000 0.935 30 Q CA -0.009 55.799 55.803 0.009 0.000 0.887 30 Q CB 1.611 30.355 28.738 0.010 0.000 1.223 30 Q HN 0.762 nan 8.270 nan 0.000 0.439 31 T N -2.283 112.276 114.554 0.009 0.000 3.051 31 T HA 0.155 4.505 4.350 0.000 0.000 0.255 31 T C 1.241 175.942 174.700 0.001 0.000 1.085 31 T CA 0.414 62.517 62.100 0.006 0.000 1.109 31 T CB 0.068 68.943 68.868 0.011 0.000 0.921 31 T HN 0.927 nan 8.240 nan 0.000 0.488 32 G N 1.505 110.305 108.800 -0.000 0.000 2.179 32 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 32 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 32 G C 0.463 175.354 174.900 -0.014 0.000 1.010 32 G CA 0.637 45.729 45.100 -0.012 0.000 0.736 32 G HN 0.566 nan 8.290 nan 0.000 0.513 33 M N -1.387 118.214 119.600 0.002 0.000 2.347 33 M HA 0.267 4.747 4.480 0.000 0.000 0.324 33 M C 0.876 177.196 176.300 0.033 0.000 1.028 33 M CA -0.153 55.153 55.300 0.009 0.000 0.988 33 M CB 0.608 33.215 32.600 0.013 0.000 1.528 33 M HN 0.040 nan 8.290 nan 0.000 0.550 34 K N -0.408 120.018 120.400 0.044 0.000 2.102 34 K HA 0.030 4.350 4.320 0.000 0.000 0.244 34 K C 0.316 176.990 176.600 0.123 0.000 1.021 34 K CA -0.147 56.199 56.287 0.098 0.000 0.913 34 K CB 0.435 32.999 32.500 0.107 0.000 1.062 34 K HN 0.148 nan 8.250 nan 0.000 0.485 35 W N 1.752 123.062 121.300 0.018 0.000 2.318 35 W HA -0.252 4.408 4.660 0.000 0.000 0.313 35 W C 1.499 178.038 176.519 0.034 0.000 1.221 35 W CA 1.455 58.814 57.345 0.023 0.000 1.266 35 W CB -0.312 29.165 29.460 0.029 0.000 1.150 35 W HN 0.601 nan 8.180 nan 0.000 0.496 36 I N 1.496 122.052 120.570 -0.023 0.000 2.248 36 I HA -0.334 3.836 4.170 0.000 0.000 0.248 36 I C 1.985 177.936 176.117 -0.277 0.000 1.107 36 I CA 2.251 63.399 61.300 -0.253 0.000 1.373 36 I CB -0.739 37.310 38.000 0.083 0.000 1.055 36 I HN 0.033 nan 8.210 nan 0.000 0.418 37 D N 0.044 120.345 120.400 -0.166 0.000 2.117 37 D HA -0.165 4.475 4.640 0.000 0.000 0.198 37 D C 2.303 178.450 176.300 -0.255 0.000 0.982 37 D CA 1.122 55.019 54.000 -0.172 0.000 0.828 37 D CB -0.191 40.556 40.800 -0.087 0.000 0.967 37 D HN 0.431 nan 8.370 nan 0.000 0.464 38 R N 0.549 120.890 120.500 -0.266 0.000 2.090 38 R HA -0.061 4.279 4.340 0.000 0.000 0.228 38 R C 2.359 178.431 176.300 -0.380 0.000 1.110 38 R CA 0.645 56.588 56.100 -0.261 0.000 0.973 38 R CB -0.159 30.035 30.300 -0.177 0.000 0.869 38 R HN 0.226 nan 8.270 nan 0.000 0.440 39 Q N 0.867 120.309 119.800 -0.597 0.000 2.167 39 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 39 Q C 2.142 177.744 176.000 -0.664 0.000 0.970 39 Q CA 1.155 56.605 55.803 -0.589 0.000 0.855 39 Q CB 0.111 28.339 28.738 -0.849 0.000 0.911 39 Q HN 0.206 nan 8.270 nan 0.000 0.438 40 R N 0.330 120.285 120.500 -0.909 0.000 2.081 40 R HA -0.156 4.184 4.340 0.000 0.000 0.235 40 R C 1.807 177.648 176.300 -0.766 0.000 1.131 40 R CA 1.768 57.002 56.100 -1.444 0.000 0.960 40 R CB 0.021 29.763 30.300 -0.929 0.000 0.856 40 R HN 0.326 nan 8.270 nan 0.000 0.436 41 E N -0.154 119.771 120.200 -0.457 0.000 2.031 41 E HA -0.186 4.164 4.350 0.000 0.000 0.193 41 E C 2.292 178.754 176.600 -0.230 0.000 0.994 41 E CA 1.074 57.307 56.400 -0.279 0.000 0.800 41 E CB -0.070 29.512 29.700 -0.197 0.000 0.752 41 E HN 0.308 nan 8.360 nan 0.000 0.447 42 R N 0.716 121.081 120.500 -0.225 0.000 2.082 42 R HA -0.107 4.233 4.340 0.000 0.000 0.234 42 R C 1.762 177.995 176.300 -0.111 0.000 1.136 42 R CA 1.473 57.488 56.100 -0.141 0.000 0.935 42 R CB -0.306 29.924 30.300 -0.117 0.000 0.842 42 R HN 0.113 nan 8.270 nan 0.000 0.430 43 N N 0.246 118.867 118.700 -0.132 0.000 2.521 43 N HA -0.011 4.729 4.740 0.000 0.000 0.188 43 N C -0.484 175.028 175.510 0.003 0.000 1.146 43 N CA 0.459 53.502 53.050 -0.011 0.000 0.893 43 N CB 0.400 38.984 38.487 0.162 0.000 0.975 43 N HN -0.013 nan 8.380 nan 0.000 0.451 44 S N -0.275 115.370 115.700 -0.092 0.000 2.429 44 S HA 0.723 5.193 4.470 0.000 0.000 0.302 44 S C 0.674 175.256 174.600 -0.031 0.000 1.115 44 S CA -0.734 57.438 58.200 -0.046 0.000 1.095 44 S CB 1.774 64.910 63.200 -0.107 0.000 0.987 44 S HN 0.376 nan 8.310 nan 0.000 0.474 45 G N 1.710 110.509 108.800 -0.002 0.000 2.976 45 G HA2 0.577 4.537 3.960 0.000 0.000 0.276 45 G HA3 0.577 4.537 3.960 0.000 0.000 0.276 45 G C -0.738 174.163 174.900 0.003 0.000 1.207 45 G CA -0.933 44.164 45.100 -0.005 0.000 0.803 45 G HN 0.624 nan 8.290 nan 0.000 0.572 46 I N 1.970 122.541 120.570 0.003 0.000 2.775 46 I HA 0.323 4.493 4.170 0.000 0.000 0.290 46 I C 1.351 177.473 176.117 0.009 0.000 1.203 46 I CA 1.639 62.941 61.300 0.004 0.000 1.433 46 I CB -0.182 37.820 38.000 0.003 0.000 1.354 46 I HN 1.190 nan 8.210 nan 0.000 0.579 47 G N 5.109 113.915 108.800 0.009 0.000 2.693 47 G HA2 -0.309 3.651 3.960 0.000 0.000 0.226 47 G HA3 -0.309 3.651 3.960 0.000 0.000 0.226 47 G C -0.209 174.702 174.900 0.018 0.000 1.354 47 G CA -0.235 44.872 45.100 0.012 0.000 0.873 47 G HN 0.883 nan 8.290 nan 0.000 0.562 48 N N 0.632 119.343 118.700 0.019 0.000 2.345 48 N HA 0.239 4.979 4.740 0.000 0.000 0.243 48 N C 0.437 175.970 175.510 0.038 0.000 1.246 48 N CA 0.876 53.940 53.050 0.024 0.000 0.863 48 N CB 0.360 38.857 38.487 0.016 0.000 1.096 48 N HN 0.438 nan 8.380 nan 0.000 0.446 49 D N 2.332 122.766 120.400 0.058 0.000 2.559 49 D HA 0.206 4.846 4.640 0.000 0.000 0.234 49 D C 1.273 177.629 176.300 0.093 0.000 1.226 49 D CA 0.435 54.498 54.000 0.106 0.000 0.830 49 D CB -0.300 40.598 40.800 0.164 0.000 1.028 49 D HN 0.749 nan 8.370 nan 0.000 0.492 50 G N 3.173 111.988 108.800 0.025 0.000 2.622 50 G HA2 -0.464 3.496 3.960 0.000 0.000 0.307 50 G HA3 -0.464 3.496 3.960 0.000 0.000 0.307 50 G C 1.227 176.068 174.900 -0.098 0.000 1.226 50 G CA 0.913 45.992 45.100 -0.035 0.000 0.997 50 G HN 0.413 nan 8.290 nan 0.000 0.551 51 K N 0.042 120.296 120.400 -0.243 0.000 2.152 51 K HA 0.069 4.389 4.320 0.000 0.000 0.206 51 K C 2.257 178.660 176.600 -0.329 0.000 1.048 51 K CA 2.279 58.360 56.287 -0.343 0.000 0.933 51 K CB -0.358 31.833 32.500 -0.516 0.000 0.721 51 K HN 0.454 nan 8.250 nan 0.000 0.447 52 F N 1.604 121.540 119.950 -0.022 0.000 2.771 52 F HA 0.049 4.576 4.527 -0.000 0.000 0.299 52 F C 1.495 177.282 175.800 -0.022 0.000 1.177 52 F CA 0.060 58.042 58.000 -0.030 0.000 1.450 52 F CB 0.296 39.269 39.000 -0.045 0.000 1.114 52 F HN 0.028 nan 8.300 nan 0.000 0.587 53 S N -1.167 114.582 115.700 0.080 0.000 2.523 53 S HA 0.108 4.578 4.470 0.000 0.000 0.217 53 S C 0.681 175.295 174.600 0.024 0.000 0.996 53 S CA -0.304 57.927 58.200 0.053 0.000 0.921 53 S CB 0.160 63.382 63.200 0.036 0.000 0.829 53 S HN 0.143 nan 8.310 nan 0.000 0.495 54 K N 1.983 122.386 120.400 0.005 0.000 2.202 54 K HA 0.411 4.731 4.320 0.000 0.000 0.264 54 K C -0.187 176.419 176.600 0.010 0.000 1.010 54 K CA -0.300 55.984 56.287 -0.005 0.000 0.940 54 K CB 1.067 33.550 32.500 -0.028 0.000 0.983 54 K HN 0.100 nan 8.250 nan 0.000 0.475 55 V N -0.735 119.183 119.914 0.007 0.000 2.864 55 V HA 0.469 4.589 4.120 0.000 0.000 0.314 55 V C -2.390 173.708 176.094 0.007 0.000 1.073 55 V CA -2.369 59.937 62.300 0.011 0.000 0.956 55 V CB 0.738 32.566 31.823 0.010 0.000 1.023 55 V HN 0.636 nan 8.190 nan 0.000 0.435 56 P HA 0.273 nan 4.420 nan 0.000 0.263 56 P C 0.504 177.806 177.300 0.004 0.000 1.168 56 P CA 0.940 64.044 63.100 0.007 0.000 0.759 56 P CB 0.120 31.825 31.700 0.008 0.000 0.782 57 G N 1.203 110.005 108.800 0.003 0.000 2.508 57 G HA2 0.491 4.451 3.960 0.000 0.000 0.278 57 G HA3 0.491 4.451 3.960 0.000 0.000 0.278 57 G C 0.532 175.433 174.900 0.002 0.000 1.389 57 G CA -0.212 44.889 45.100 0.002 0.000 1.050 57 G HN 0.649 nan 8.290 nan 0.000 0.522 58 G N -1.642 107.158 108.800 0.001 0.000 2.514 58 G HA2 0.459 4.419 3.960 0.000 0.000 0.245 58 G HA3 0.459 4.419 3.960 0.000 0.000 0.245 58 G C -0.760 174.140 174.900 -0.000 0.000 1.488 58 G CA -0.281 44.819 45.100 0.000 0.000 1.063 58 G HN 0.474 nan 8.290 nan 0.000 0.557 59 D N -0.933 119.466 120.400 -0.001 0.000 2.732 59 D HA 0.364 5.004 4.640 0.000 0.000 0.229 59 D C -0.685 175.614 176.300 -0.003 0.000 1.152 59 D CA -0.619 53.379 54.000 -0.002 0.000 0.854 59 D CB 2.548 43.346 40.800 -0.004 0.000 1.590 59 D HN 0.077 nan 8.370 nan 0.000 0.468 60 K N 1.910 122.308 120.400 -0.003 0.000 2.237 60 K HA 0.229 4.549 4.320 0.000 0.000 0.270 60 K C -1.294 175.303 176.600 -0.005 0.000 1.015 60 K CA -1.290 54.996 56.287 -0.002 0.000 0.949 60 K CB 0.609 33.108 32.500 -0.002 0.000 0.976 60 K HN 0.077 nan 8.250 nan 0.000 0.472 61 P HA -0.118 nan 4.420 nan 0.000 0.217 61 P C -0.512 176.784 177.300 -0.008 0.000 1.148 61 P CA 1.178 64.276 63.100 -0.004 0.000 0.828 61 P CB 0.313 32.013 31.700 -0.001 0.000 0.783 62 T N 0.664 115.213 114.554 -0.009 0.000 2.971 62 T HA 0.285 4.635 4.350 0.000 0.000 0.304 62 T C -0.395 174.291 174.700 -0.025 0.000 1.038 62 T CA -0.834 61.255 62.100 -0.018 0.000 1.007 62 T CB 2.227 71.087 68.868 -0.012 0.000 1.055 62 T HN -0.157 nan 8.240 nan 0.000 0.451 63 K N 2.308 122.683 120.400 -0.041 0.000 2.087 63 K HA 0.500 4.820 4.320 0.000 0.000 0.255 63 K C 0.218 176.768 176.600 -0.083 0.000 0.988 63 K CA -0.699 55.557 56.287 -0.051 0.000 0.915 63 K CB 1.616 34.084 32.500 -0.054 0.000 1.043 63 K HN 0.474 nan 8.250 nan 0.000 0.457 64 K N 0.666 121.018 120.400 -0.080 0.000 2.117 64 K HA 0.181 4.501 4.320 0.000 0.000 0.240 64 K C -0.115 176.354 176.600 -0.219 0.000 1.031 64 K CA -0.280 55.932 56.287 -0.124 0.000 0.909 64 K CB 0.454 32.926 32.500 -0.046 0.000 1.097 64 K HN 0.415 nan 8.250 nan 0.000 0.492 65 T N 1.328 115.650 114.554 -0.386 0.000 2.779 65 T HA 0.026 4.376 4.350 0.000 0.000 0.296 65 T C -0.450 174.115 174.700 -0.225 0.000 0.938 65 T CA -0.163 61.646 62.100 -0.485 0.000 1.119 65 T CB 0.361 68.558 68.868 -1.118 0.000 0.891 65 T HN 0.373 nan 8.240 nan 0.000 0.526 66 D N 4.138 124.448 120.400 -0.149 0.000 2.479 66 D HA 0.414 5.054 4.640 0.000 0.000 0.247 66 D C -0.561 175.710 176.300 -0.050 0.000 1.119 66 D CA -0.367 53.597 54.000 -0.060 0.000 0.922 66 D CB -0.084 40.690 40.800 -0.044 0.000 1.014 66 D HN 0.399 nan 8.370 nan 0.000 0.510 67 L N 1.670 122.872 121.223 -0.035 0.000 2.301 67 L HA 0.590 4.930 4.340 0.000 0.000 0.264 67 L C 0.288 177.066 176.870 -0.154 0.000 1.016 67 L CA -1.091 53.678 54.840 -0.118 0.000 0.821 67 L CB 2.147 44.070 42.059 -0.228 0.000 1.346 67 L HN -0.082 nan 8.230 nan 0.000 0.429 68 K N 0.783 121.016 120.400 -0.278 0.000 2.292 68 K HA 0.499 4.819 4.320 0.000 0.000 0.257 68 K C -1.826 174.525 176.600 -0.415 0.000 0.940 68 K CA -0.635 55.528 56.287 -0.207 0.000 0.811 68 K CB 1.978 34.409 32.500 -0.114 0.000 1.120 68 K HN 0.309 nan 8.250 nan 0.000 0.428 69 Y N 2.093 122.271 120.300 -0.203 0.000 2.478 69 Y HA 0.294 4.844 4.550 0.000 0.000 0.329 69 Y C 0.149 176.037 175.900 -0.021 0.000 0.967 69 Y CA -0.770 57.188 58.100 -0.236 0.000 1.255 69 Y CB 1.007 39.041 38.460 -0.711 0.000 1.103 69 Y HN 0.181 nan 8.280 nan 0.000 0.497 70 R N 2.040 122.606 120.500 0.110 0.000 2.229 70 R HA 0.302 4.642 4.340 0.000 0.000 0.328 70 R C -0.493 175.776 176.300 -0.051 0.000 1.009 70 R CA -0.575 55.565 56.100 0.067 0.000 0.864 70 R CB 1.212 31.493 30.300 -0.032 0.000 1.085 70 R HN 0.734 nan 8.270 nan 0.000 0.453 71 C N 3.171 122.378 119.300 -0.156 0.000 2.648 71 C HA 0.167 4.627 4.460 0.000 0.000 0.419 71 C C 2.078 176.883 174.990 -0.308 0.000 1.352 71 C CA -0.114 58.574 59.018 -0.550 0.000 1.816 71 C CB -0.229 27.331 27.740 -0.300 0.000 2.598 71 C HN 1.002 nan 8.230 nan 0.000 0.598 72 G N 2.934 111.540 108.800 -0.323 0.000 2.408 72 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 72 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 72 G C 1.467 176.295 174.900 -0.120 0.000 1.150 72 G CA 1.090 46.087 45.100 -0.171 0.000 0.776 72 G HN 0.907 nan 8.290 nan 0.000 0.542 73 E N -0.372 119.755 120.200 -0.121 0.000 2.038 73 E HA -0.087 4.263 4.350 0.000 0.000 0.190 73 E C 2.649 179.207 176.600 -0.071 0.000 0.967 73 E CA 1.059 57.412 56.400 -0.078 0.000 0.816 73 E CB -0.171 29.493 29.700 -0.060 0.000 0.784 73 E HN 0.437 nan 8.360 nan 0.000 0.456 74 C N -0.205 119.050 119.300 -0.075 0.000 2.472 74 C HA 0.385 4.845 4.460 0.000 0.000 0.278 74 C C 1.812 176.758 174.990 -0.073 0.000 1.447 74 C CA 0.319 59.299 59.018 -0.063 0.000 1.773 74 C CB -1.090 26.621 27.740 -0.049 0.000 1.793 74 C HN 0.639 nan 8.230 nan 0.000 0.544 75 G N 0.790 109.539 108.800 -0.085 0.000 2.168 75 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 75 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 75 G C -0.089 174.767 174.900 -0.073 0.000 0.997 75 G CA 0.649 45.702 45.100 -0.078 0.000 0.708 75 G HN 0.766 nan 8.290 nan 0.000 0.520 76 K N -0.007 120.347 120.400 -0.077 0.000 2.118 76 K HA 0.761 5.081 4.320 0.000 0.000 0.254 76 K C 0.412 177.039 176.600 0.046 0.000 0.961 76 K CA -0.059 56.169 56.287 -0.098 0.000 0.876 76 K CB 1.815 34.118 32.500 -0.328 0.000 1.077 76 K HN 0.409 nan 8.250 nan 0.000 0.440 77 A N 2.050 124.916 122.820 0.076 0.000 2.299 77 A HA 0.523 4.843 4.320 0.000 0.000 0.332 77 A C -0.958 176.841 177.584 0.359 0.000 1.131 77 A CA -0.558 51.592 52.037 0.188 0.000 0.844 77 A CB 0.635 19.681 19.000 0.078 0.000 1.251 77 A HN 0.941 nan 8.150 nan 0.000 0.486 78 H N -0.262 118.982 119.070 0.290 0.000 2.961 78 H HA 0.661 5.217 4.556 0.000 0.000 0.371 78 H C -1.948 173.543 175.328 0.272 0.000 1.190 78 H CA -0.892 55.310 56.048 0.256 0.000 1.138 78 H CB 0.696 30.555 29.762 0.163 0.000 1.816 78 H HN 0.508 nan 8.280 nan 0.000 0.551 79 L N 1.813 123.192 121.223 0.260 0.000 2.352 79 L HA 0.634 4.974 4.340 0.000 0.000 0.269 79 L C 0.420 177.433 176.870 0.238 0.000 1.034 79 L CA -0.866 54.113 54.840 0.231 0.000 0.806 79 L CB 1.428 43.589 42.059 0.169 0.000 1.244 79 L HN 0.536 nan 8.230 nan 0.000 0.447 80 R N 0.039 120.691 120.500 0.253 0.000 2.836 80 R HA 0.294 4.634 4.340 0.000 0.000 0.269 80 R C -1.099 175.328 176.300 0.211 0.000 1.010 80 R CA -0.980 55.230 56.100 0.183 0.000 0.930 80 R CB 2.250 32.592 30.300 0.070 0.000 1.218 80 R HN 0.552 nan 8.270 nan 0.000 0.473 81 E N 0.513 120.817 120.200 0.174 0.000 2.376 81 E HA 0.123 4.473 4.350 0.000 0.000 0.266 81 E C -0.148 176.621 176.600 0.283 0.000 1.009 81 E CA -0.092 56.414 56.400 0.178 0.000 0.902 81 E CB 0.774 30.555 29.700 0.134 0.000 0.972 81 E HN 0.683 nan 8.360 nan 0.000 0.439 82 G N 3.647 112.583 108.800 0.227 0.000 2.588 82 G HA2 0.379 4.339 3.960 0.000 0.000 0.281 82 G HA3 0.379 4.339 3.960 0.000 0.000 0.281 82 G C -1.334 173.772 174.900 0.343 0.000 1.236 82 G CA -0.473 44.759 45.100 0.220 0.000 0.969 82 G HN 0.728 nan 8.290 nan 0.000 0.504 83 W N -1.165 120.161 121.300 0.043 0.000 3.274 83 W HA 0.649 5.309 4.660 -0.000 0.000 0.327 83 W C -0.333 176.195 176.519 0.015 0.000 1.172 83 W CA -1.569 55.791 57.345 0.025 0.000 1.217 83 W CB 1.028 30.500 29.460 0.021 0.000 1.376 83 W HN 0.485 nan 8.180 nan 0.000 0.507 84 R N 2.536 123.099 120.500 0.105 0.000 2.486 84 R HA 0.363 4.703 4.340 0.000 0.000 0.303 84 R C -0.319 175.979 176.300 -0.003 0.000 0.958 84 R CA 1.009 57.117 56.100 0.012 0.000 1.077 84 R CB 0.232 30.564 30.300 0.054 0.000 0.921 84 R HN 0.631 nan 8.270 nan 0.000 0.406 85 A N 2.112 124.865 122.820 -0.111 0.000 2.466 85 A HA 0.390 4.710 4.320 0.000 0.000 0.284 85 A C 0.812 178.344 177.584 -0.088 0.000 1.049 85 A CA -0.397 51.584 52.037 -0.094 0.000 0.760 85 A CB 1.559 20.426 19.000 -0.222 0.000 1.274 85 A HN 0.781 nan 8.150 nan 0.000 0.412 86 G N 0.919 109.694 108.800 -0.042 0.000 2.442 86 G HA2 0.037 3.997 3.960 0.000 0.000 0.219 86 G HA3 0.037 3.997 3.960 0.000 0.000 0.219 86 G C 0.805 175.673 174.900 -0.053 0.000 1.141 86 G CA 1.194 46.271 45.100 -0.039 0.000 0.763 86 G HN 0.793 nan 8.290 nan 0.000 0.554 87 R N -1.383 119.079 120.500 -0.063 0.000 2.604 87 R HA 0.508 4.848 4.340 0.000 0.000 0.270 87 R C -2.345 173.890 176.300 -0.109 0.000 1.052 87 R CA -0.795 55.260 56.100 -0.075 0.000 0.902 87 R CB 1.550 31.820 30.300 -0.050 0.000 1.233 87 R HN 0.105 nan 8.270 nan 0.000 0.455 88 L N 2.743 123.872 121.223 -0.156 0.000 2.376 88 L HA 0.504 4.844 4.340 0.000 0.000 0.275 88 L C -1.303 175.372 176.870 -0.325 0.000 0.987 88 L CA -0.044 54.641 54.840 -0.258 0.000 0.828 88 L CB 1.930 43.781 42.059 -0.347 0.000 1.249 88 L HN 0.627 nan 8.230 nan 0.000 0.409 89 E N 4.412 124.411 120.200 -0.334 0.000 2.234 89 E HA 0.415 4.765 4.350 0.000 0.000 0.266 89 E C -1.443 174.959 176.600 -0.330 0.000 0.877 89 E CA -0.554 55.691 56.400 -0.259 0.000 0.758 89 E CB 1.802 31.452 29.700 -0.084 0.000 1.170 89 E HN 0.348 nan 8.360 nan 0.000 0.415 90 F N 1.463 121.429 119.950 0.026 0.000 2.384 90 F HA 0.172 4.699 4.527 -0.000 0.000 0.338 90 F C 0.889 176.713 175.800 0.040 0.000 1.103 90 F CA -0.523 57.502 58.000 0.041 0.000 1.157 90 F CB 0.806 39.827 39.000 0.035 0.000 1.167 90 F HN 0.178 nan 8.300 nan 0.000 0.529 91 Q N 3.515 123.450 119.800 0.224 0.000 2.421 91 Q HA 0.352 4.692 4.340 0.000 0.000 0.242 91 Q C -0.589 175.497 176.000 0.144 0.000 1.024 91 Q CA -0.361 55.528 55.803 0.142 0.000 0.891 91 Q CB 1.056 29.857 28.738 0.105 0.000 1.222 91 Q HN 0.742 nan 8.270 nan 0.000 0.483 92 E N 0.000 120.269 120.200 0.115 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.450 56.400 0.084 0.000 0.976 92 E CB 0.000 29.745 29.700 0.074 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440