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 1vqo_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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.648 32.600 0.080 0.000 1.302 2 Q N 1.434 121.231 119.800 -0.006 0.000 2.230 2 Q HA 0.755 5.095 4.340 0.000 0.000 0.248 2 Q C -1.440 174.543 176.000 -0.028 0.000 0.915 2 Q CA -0.179 55.610 55.803 -0.024 0.000 0.900 2 Q CB 1.964 30.702 28.738 -0.001 0.000 1.229 2 Q HN 0.809 nan 8.270 nan 0.000 0.439 3 M N 3.538 123.100 119.600 -0.063 0.000 2.271 3 M HA 0.374 4.854 4.480 0.000 0.000 0.285 3 M C -2.678 173.683 176.300 0.102 0.000 1.059 3 M CA -1.801 53.481 55.300 -0.030 0.000 0.940 3 M CB 2.490 34.969 32.600 -0.202 0.000 1.636 3 M HN 0.172 nan 8.290 nan 0.000 0.460 4 P HA 0.173 nan 4.420 nan 0.000 0.276 4 P C -0.446 177.116 177.300 0.436 0.000 1.230 4 P CA -0.053 63.208 63.100 0.269 0.000 0.776 4 P CB 1.108 32.951 31.700 0.238 0.000 0.888 5 R N 3.914 124.637 120.500 0.372 0.000 2.120 5 R HA -0.055 4.285 4.340 0.000 0.000 0.234 5 R C 0.576 177.013 176.300 0.229 0.000 1.123 5 R CA 1.578 57.864 56.100 0.309 0.000 0.975 5 R CB 0.073 30.458 30.300 0.141 0.000 0.866 5 R HN 0.501 nan 8.270 nan 0.000 0.446 6 R N -1.345 119.302 120.500 0.244 0.000 2.771 6 R HA 0.462 4.802 4.340 0.000 0.000 0.274 6 R C -1.323 175.163 176.300 0.310 0.000 0.987 6 R CA -0.636 55.552 56.100 0.146 0.000 0.908 6 R CB 2.010 32.357 30.300 0.079 0.000 1.213 6 R HN 0.093 nan 8.270 nan 0.000 0.468 7 F N -2.132 117.912 119.950 0.158 0.000 2.829 7 F HA 0.384 4.911 4.527 0.000 0.000 0.319 7 F C -1.767 174.129 175.800 0.160 0.000 1.153 7 F CA -1.416 56.668 58.000 0.140 0.000 0.912 7 F CB 0.882 39.960 39.000 0.131 0.000 1.292 7 F HN 0.208 nan 8.300 nan 0.000 0.447 8 N N 1.249 120.179 118.700 0.384 0.000 2.499 8 N HA 0.585 5.326 4.740 0.000 0.000 0.281 8 N C -0.554 175.164 175.510 0.346 0.000 1.098 8 N CA 0.119 53.341 53.050 0.287 0.000 0.979 8 N CB 1.762 40.410 38.487 0.268 0.000 1.121 8 N HN 0.902 nan 8.380 nan 0.000 0.466 9 T N 0.221 114.828 114.554 0.088 0.000 2.700 9 T HA 0.145 4.495 4.350 0.000 0.000 0.307 9 T C -1.684 172.615 174.700 -0.669 0.000 1.580 9 T CA -0.633 61.343 62.100 -0.207 0.000 0.992 9 T CB 0.043 68.946 68.868 0.057 0.000 1.577 9 T HN 0.315 nan 8.240 nan 0.000 0.496 10 Y N 1.638 121.368 120.300 -0.950 0.000 2.465 10 Y HA 0.457 5.007 4.550 -0.000 0.000 0.331 10 Y C 0.432 176.097 175.900 -0.391 0.000 1.102 10 Y CA -0.297 57.414 58.100 -0.648 0.000 1.358 10 Y CB 0.271 38.518 38.460 -0.355 0.000 1.213 10 Y HN 0.712 nan 8.280 nan 0.000 0.525 11 C N 10.761 129.651 119.300 -0.683 0.000 2.239 11 C HA 0.409 4.869 4.460 0.000 0.000 0.323 11 C C -1.185 173.293 174.990 -0.852 0.000 1.205 11 C CA -2.389 56.366 59.018 -0.438 0.000 1.584 11 C CB -0.068 27.614 27.740 -0.098 0.000 2.201 11 C HN 0.824 nan 8.230 nan 0.000 0.475 12 P HA -0.124 nan 4.420 nan 0.000 0.231 12 P C 0.795 177.796 177.300 -0.498 0.000 1.158 12 P CA 1.475 64.239 63.100 -0.560 0.000 0.763 12 P CB -0.036 31.396 31.700 -0.447 0.000 0.805 13 H N -1.122 117.837 119.070 -0.185 0.000 2.337 13 H HA 0.096 4.652 4.556 0.000 0.000 0.311 13 H C 2.233 177.494 175.328 -0.112 0.000 1.054 13 H CA 0.705 56.693 56.048 -0.100 0.000 1.385 13 H CB -0.966 28.761 29.762 -0.059 0.000 1.437 13 H HN 0.147 nan 8.280 nan 0.000 0.553 14 C N 0.882 120.163 119.300 -0.031 0.000 2.419 14 C HA -0.064 4.396 4.460 0.000 0.000 0.281 14 C C 1.285 176.221 174.990 -0.091 0.000 1.336 14 C CA 0.600 59.585 59.018 -0.055 0.000 1.770 14 C CB -0.961 26.737 27.740 -0.070 0.000 1.929 14 C HN 0.697 nan 8.230 nan 0.000 0.509 15 N N 1.443 120.006 118.700 -0.227 0.000 2.816 15 N HA -0.151 4.589 4.740 0.000 0.000 0.247 15 N C -0.481 174.974 175.510 -0.091 0.000 1.100 15 N CA 1.414 54.347 53.050 -0.196 0.000 0.687 15 N CB -1.069 37.423 38.487 0.009 0.000 1.003 15 N HN 0.903 nan 8.380 nan 0.000 0.554 16 E N -1.569 118.482 120.200 -0.249 0.000 2.396 16 E HA 0.254 4.604 4.350 0.000 0.000 0.280 16 E C -1.362 175.267 176.600 0.049 0.000 1.065 16 E CA -0.861 55.573 56.400 0.057 0.000 0.831 16 E CB 0.394 30.137 29.700 0.072 0.000 1.272 16 E HN 0.132 nan 8.360 nan 0.000 0.443 17 H N 0.718 119.839 119.070 0.086 0.000 2.886 17 H HA 0.326 4.882 4.556 0.000 0.000 0.329 17 H C -0.513 174.863 175.328 0.079 0.000 1.044 17 H CA 0.762 56.874 56.048 0.108 0.000 1.456 17 H CB 0.830 30.675 29.762 0.138 0.000 1.464 17 H HN 0.363 nan 8.280 nan 0.000 0.573 18 Q N 0.958 120.843 119.800 0.142 0.000 2.590 18 Q HA 0.196 4.536 4.340 0.000 0.000 0.295 18 Q C -0.851 175.233 176.000 0.141 0.000 0.973 18 Q CA -0.964 54.896 55.803 0.095 0.000 0.768 18 Q CB 2.575 31.307 28.738 -0.009 0.000 1.479 18 Q HN 0.686 nan 8.270 nan 0.000 0.419 19 E N 0.773 121.007 120.200 0.056 0.000 2.360 19 E HA 0.123 4.473 4.350 0.000 0.000 0.269 19 E C -1.162 175.413 176.600 -0.040 0.000 1.022 19 E CA 0.154 56.584 56.400 0.050 0.000 0.887 19 E CB 0.527 30.241 29.700 0.022 0.000 0.990 19 E HN 0.396 nan 8.360 nan 0.000 0.426 20 H N 1.802 120.753 119.070 -0.199 0.000 2.731 20 H HA 0.336 4.892 4.556 0.000 0.000 0.368 20 H C -0.780 174.410 175.328 -0.229 0.000 1.168 20 H CA -0.728 55.196 56.048 -0.206 0.000 1.181 20 H CB 1.565 31.176 29.762 -0.251 0.000 1.743 20 H HN 0.457 nan 8.280 nan 0.000 0.547 21 E N 1.471 121.657 120.200 -0.024 0.000 2.199 21 E HA 0.433 4.783 4.350 0.000 0.000 0.269 21 E C -1.221 175.350 176.600 -0.050 0.000 0.899 21 E CA -0.876 55.496 56.400 -0.046 0.000 0.772 21 E CB 1.614 31.278 29.700 -0.059 0.000 1.155 21 E HN 0.324 nan 8.360 nan 0.000 0.408 22 V N 3.417 123.315 119.914 -0.027 0.000 2.481 22 V HA 0.426 4.546 4.120 0.000 0.000 0.286 22 V C 0.006 176.006 176.094 -0.157 0.000 1.042 22 V CA -0.490 61.778 62.300 -0.054 0.000 0.928 22 V CB 1.330 33.295 31.823 0.237 0.000 0.986 22 V HN 0.699 nan 8.190 nan 0.000 0.462 23 E N 2.996 123.087 120.200 -0.183 0.000 2.314 23 E HA 0.422 4.772 4.350 0.000 0.000 0.272 23 E C -1.100 175.447 176.600 -0.089 0.000 0.884 23 E CA -0.923 55.345 56.400 -0.220 0.000 0.753 23 E CB 2.092 31.683 29.700 -0.182 0.000 1.213 23 E HN 0.631 nan 8.360 nan 0.000 0.432 24 K N 1.765 122.148 120.400 -0.028 0.000 2.350 24 K HA 0.185 4.505 4.320 0.000 0.000 0.279 24 K C -0.469 176.116 176.600 -0.025 0.000 1.027 24 K CA -0.419 55.889 56.287 0.035 0.000 0.969 24 K CB 1.217 33.773 32.500 0.093 0.000 0.954 24 K HN 0.266 nan 8.250 nan 0.000 0.474 25 V N 4.874 124.773 119.914 -0.025 0.000 2.450 25 V HA 0.002 4.122 4.120 0.000 0.000 0.281 25 V C 0.656 176.739 176.094 -0.018 0.000 1.019 25 V CA 0.230 62.515 62.300 -0.024 0.000 1.062 25 V CB -0.027 31.787 31.823 -0.015 0.000 0.979 25 V HN 0.632 nan 8.190 nan 0.000 0.477 26 R N 3.245 123.733 120.500 -0.020 0.000 2.357 26 R HA 0.364 4.704 4.340 0.000 0.000 0.296 26 R C 0.227 176.522 176.300 -0.010 0.000 1.052 26 R CA -0.395 55.695 56.100 -0.016 0.000 0.988 26 R CB 1.010 31.297 30.300 -0.021 0.000 1.025 26 R HN 0.700 nan 8.270 nan 0.000 0.469 27 S N 1.163 116.859 115.700 -0.006 0.000 2.525 27 S HA 0.091 4.561 4.470 0.000 0.000 0.285 27 S C 0.511 175.110 174.600 -0.001 0.000 1.283 27 S CA -0.478 57.721 58.200 -0.002 0.000 1.072 27 S CB 1.042 64.242 63.200 -0.000 0.000 0.867 27 S HN 0.719 nan 8.310 nan 0.000 0.492 28 G N 2.196 110.997 108.800 0.002 0.000 2.476 28 G HA2 0.380 4.340 3.960 0.000 0.000 0.269 28 G HA3 0.380 4.340 3.960 0.000 0.000 0.269 28 G C -0.203 174.700 174.900 0.004 0.000 1.195 28 G CA -0.701 44.401 45.100 0.003 0.000 0.843 28 G HN 0.635 nan 8.290 nan 0.000 0.545 29 R N 0.360 120.861 120.500 0.003 0.000 2.441 29 R HA 0.175 4.515 4.340 0.000 0.000 0.284 29 R C 0.486 176.790 176.300 0.007 0.000 1.070 29 R CA -0.214 55.888 56.100 0.003 0.000 1.047 29 R CB 0.583 30.883 30.300 0.000 0.000 1.016 29 R HN 0.619 nan 8.270 nan 0.000 0.477 30 Q N 0.062 119.867 119.800 0.008 0.000 2.317 30 Q HA 0.072 4.412 4.340 0.000 0.000 0.229 30 Q C 0.917 176.921 176.000 0.007 0.000 0.984 30 Q CA 0.096 55.906 55.803 0.011 0.000 0.911 30 Q CB 1.403 30.148 28.738 0.012 0.000 1.217 30 Q HN 0.772 nan 8.270 nan 0.000 0.501 31 T N -3.547 111.013 114.554 0.009 0.000 3.018 31 T HA 0.233 4.583 4.350 0.000 0.000 0.246 31 T C 1.166 175.866 174.700 -0.000 0.000 1.026 31 T CA 0.488 62.591 62.100 0.005 0.000 1.081 31 T CB 0.206 69.080 68.868 0.010 0.000 0.970 31 T HN 0.932 nan 8.240 nan 0.000 0.475 32 G N 1.419 110.219 108.800 0.000 0.000 2.132 32 G HA2 -0.216 3.744 3.960 0.000 0.000 0.234 32 G HA3 -0.216 3.744 3.960 0.000 0.000 0.234 32 G C 0.484 175.376 174.900 -0.015 0.000 0.989 32 G CA 0.381 45.474 45.100 -0.012 0.000 0.676 32 G HN 0.533 nan 8.290 nan 0.000 0.522 33 M N -0.915 118.687 119.600 0.002 0.000 2.347 33 M HA 0.292 4.772 4.480 0.000 0.000 0.302 33 M C 0.776 177.096 176.300 0.033 0.000 1.051 33 M CA -0.162 55.142 55.300 0.008 0.000 0.988 33 M CB 0.557 33.164 32.600 0.011 0.000 1.475 33 M HN -0.005 nan 8.290 nan 0.000 0.530 34 K N -0.093 120.336 120.400 0.047 0.000 2.219 34 K HA -0.024 4.296 4.320 0.000 0.000 0.258 34 K C 0.325 177.004 176.600 0.132 0.000 1.008 34 K CA -0.055 56.294 56.287 0.103 0.000 0.928 34 K CB 0.318 32.885 32.500 0.112 0.000 0.983 34 K HN 0.199 nan 8.250 nan 0.000 0.484 35 W N 2.444 123.754 121.300 0.017 0.000 2.321 35 W HA -0.254 4.406 4.660 0.000 0.000 0.306 35 W C 1.441 177.980 176.519 0.034 0.000 1.217 35 W CA 1.361 58.719 57.345 0.022 0.000 1.257 35 W CB -0.193 29.284 29.460 0.028 0.000 1.145 35 W HN 0.629 nan 8.180 nan 0.000 0.509 36 I N 1.385 122.054 120.570 0.165 0.000 2.286 36 I HA -0.308 3.862 4.170 0.000 0.000 0.248 36 I C 1.947 177.938 176.117 -0.209 0.000 1.115 36 I CA 2.161 63.423 61.300 -0.063 0.000 1.392 36 I CB -0.704 37.426 38.000 0.217 0.000 1.065 36 I HN -0.008 nan 8.210 nan 0.000 0.418 37 D N 0.263 120.584 120.400 -0.131 0.000 2.117 37 D HA -0.165 4.475 4.640 0.000 0.000 0.198 37 D C 2.297 178.439 176.300 -0.263 0.000 0.982 37 D CA 1.172 55.072 54.000 -0.166 0.000 0.828 37 D CB -0.230 40.520 40.800 -0.084 0.000 0.967 37 D HN 0.425 nan 8.370 nan 0.000 0.464 38 R N 0.569 120.904 120.500 -0.274 0.000 2.115 38 R HA -0.065 4.275 4.340 0.000 0.000 0.230 38 R C 2.354 178.406 176.300 -0.413 0.000 1.111 38 R CA 0.637 56.564 56.100 -0.288 0.000 0.976 38 R CB -0.168 29.999 30.300 -0.222 0.000 0.870 38 R HN 0.247 nan 8.270 nan 0.000 0.445 39 Q N 1.146 120.568 119.800 -0.630 0.000 2.119 39 Q HA -0.186 4.154 4.340 0.000 0.000 0.201 39 Q C 2.180 177.835 176.000 -0.575 0.000 0.972 39 Q CA 1.362 56.798 55.803 -0.612 0.000 0.847 39 Q CB 0.087 28.285 28.738 -0.901 0.000 0.903 39 Q HN 0.229 nan 8.270 nan 0.000 0.433 40 R N 0.339 120.299 120.500 -0.900 0.000 2.075 40 R HA -0.145 4.195 4.340 0.000 0.000 0.232 40 R C 1.721 177.569 176.300 -0.753 0.000 1.126 40 R CA 1.829 56.994 56.100 -1.558 0.000 0.963 40 R CB -0.078 29.455 30.300 -1.278 0.000 0.858 40 R HN 0.288 nan 8.270 nan 0.000 0.435 41 E N -0.086 119.836 120.200 -0.462 0.000 2.106 41 E HA -0.138 4.212 4.350 0.000 0.000 0.192 41 E C 2.262 178.731 176.600 -0.217 0.000 0.984 41 E CA 0.889 57.121 56.400 -0.280 0.000 0.806 41 E CB 0.011 29.588 29.700 -0.205 0.000 0.750 41 E HN 0.347 nan 8.360 nan 0.000 0.458 42 R N 0.554 120.920 120.500 -0.222 0.000 2.075 42 R HA -0.036 4.304 4.340 0.000 0.000 0.232 42 R C 1.315 177.557 176.300 -0.096 0.000 1.126 42 R CA 1.038 57.056 56.100 -0.138 0.000 0.963 42 R CB -0.009 30.215 30.300 -0.126 0.000 0.858 42 R HN 0.067 nan 8.270 nan 0.000 0.435 43 N N -0.221 118.416 118.700 -0.105 0.000 2.336 43 N HA 0.037 4.777 4.740 0.000 0.000 0.189 43 N C -0.662 174.869 175.510 0.035 0.000 1.113 43 N CA 0.303 53.362 53.050 0.015 0.000 0.858 43 N CB 0.816 39.406 38.487 0.170 0.000 0.970 43 N HN -0.079 nan 8.380 nan 0.000 0.471 44 S N -0.559 115.106 115.700 -0.060 0.000 2.462 44 S HA 0.769 5.239 4.470 0.000 0.000 0.294 44 S C 0.662 175.246 174.600 -0.026 0.000 1.144 44 S CA -0.648 57.537 58.200 -0.026 0.000 1.088 44 S CB 1.892 65.037 63.200 -0.092 0.000 1.009 44 S HN 0.385 nan 8.310 nan 0.000 0.484 45 G N 1.898 110.697 108.800 -0.001 0.000 3.111 45 G HA2 0.490 4.450 3.960 0.000 0.000 0.158 45 G HA3 0.490 4.450 3.960 0.000 0.000 0.158 45 G C -0.969 173.931 174.900 0.000 0.000 1.161 45 G CA -0.695 44.401 45.100 -0.006 0.000 1.025 45 G HN 0.604 nan 8.290 nan 0.000 0.619 46 I N 2.089 122.660 120.570 0.002 0.000 2.441 46 I HA 0.461 4.631 4.170 0.000 0.000 0.287 46 I C 1.127 177.249 176.117 0.009 0.000 1.049 46 I CA 1.171 62.473 61.300 0.003 0.000 1.381 46 I CB 0.618 38.619 38.000 0.002 0.000 1.409 46 I HN 1.164 nan 8.210 nan 0.000 0.523 47 G N 5.417 114.222 108.800 0.009 0.000 2.568 47 G HA2 -0.276 3.684 3.960 0.000 0.000 0.222 47 G HA3 -0.276 3.684 3.960 0.000 0.000 0.222 47 G C -0.421 174.489 174.900 0.017 0.000 1.321 47 G CA -0.440 44.667 45.100 0.012 0.000 0.893 47 G HN 0.770 nan 8.290 nan 0.000 0.569 48 N N 0.799 119.510 118.700 0.019 0.000 2.508 48 N HA 0.420 5.160 4.740 0.000 0.000 0.264 48 N C 0.112 175.645 175.510 0.038 0.000 1.216 48 N CA 0.313 53.377 53.050 0.025 0.000 0.943 48 N CB 0.599 39.096 38.487 0.017 0.000 1.113 48 N HN 0.413 nan 8.380 nan 0.000 0.447 49 D N 2.548 122.983 120.400 0.058 0.000 2.643 49 D HA 0.211 4.851 4.640 0.000 0.000 0.244 49 D C 1.200 177.554 176.300 0.091 0.000 1.257 49 D CA 0.224 54.286 54.000 0.103 0.000 0.831 49 D CB -0.264 40.632 40.800 0.160 0.000 1.043 49 D HN 0.777 nan 8.370 nan 0.000 0.488 50 G N 3.113 111.927 108.800 0.024 0.000 2.611 50 G HA2 -0.454 3.506 3.960 0.000 0.000 0.301 50 G HA3 -0.454 3.506 3.960 0.000 0.000 0.301 50 G C 1.204 176.044 174.900 -0.100 0.000 1.233 50 G CA 0.824 45.901 45.100 -0.039 0.000 0.993 50 G HN 0.414 nan 8.290 nan 0.000 0.553 51 K N -0.064 120.187 120.400 -0.249 0.000 2.218 51 K HA 0.012 4.332 4.320 0.000 0.000 0.205 51 K C 2.177 178.584 176.600 -0.322 0.000 1.046 51 K CA 2.339 58.422 56.287 -0.341 0.000 0.933 51 K CB -0.328 31.864 32.500 -0.513 0.000 0.728 51 K HN 0.453 nan 8.250 nan 0.000 0.454 52 F N 1.369 121.312 119.950 -0.013 0.000 2.816 52 F HA 0.080 4.607 4.527 0.000 0.000 0.302 52 F C 1.488 177.279 175.800 -0.015 0.000 1.178 52 F CA -0.094 57.894 58.000 -0.020 0.000 1.421 52 F CB 0.399 39.379 39.000 -0.035 0.000 1.114 52 F HN 0.015 nan 8.300 nan 0.000 0.573 53 S N -1.075 114.682 115.700 0.095 0.000 2.523 53 S HA 0.110 4.580 4.470 0.000 0.000 0.217 53 S C 0.672 175.292 174.600 0.033 0.000 0.996 53 S CA -0.323 57.914 58.200 0.062 0.000 0.921 53 S CB 0.156 63.381 63.200 0.042 0.000 0.829 53 S HN 0.129 nan 8.310 nan 0.000 0.495 54 K N 2.063 122.473 120.400 0.017 0.000 2.258 54 K HA 0.356 4.676 4.320 0.000 0.000 0.264 54 K C -0.099 176.513 176.600 0.020 0.000 1.007 54 K CA -0.221 56.069 56.287 0.005 0.000 0.941 54 K CB 0.922 33.412 32.500 -0.018 0.000 0.966 54 K HN 0.109 nan 8.250 nan 0.000 0.480 55 V N -0.709 119.213 119.914 0.014 0.000 2.919 55 V HA 0.438 4.558 4.120 0.000 0.000 0.316 55 V C -2.352 173.750 176.094 0.013 0.000 1.077 55 V CA -2.439 59.871 62.300 0.017 0.000 0.977 55 V CB 0.634 32.465 31.823 0.014 0.000 1.039 55 V HN 0.642 nan 8.190 nan 0.000 0.441 56 P HA 0.195 nan 4.420 nan 0.000 0.261 56 P C 0.564 177.869 177.300 0.008 0.000 1.158 56 P CA 1.092 64.199 63.100 0.012 0.000 0.758 56 P CB -0.045 31.662 31.700 0.012 0.000 0.763 57 G N 1.704 110.508 108.800 0.007 0.000 2.525 57 G HA2 0.462 4.422 3.960 0.000 0.000 0.276 57 G HA3 0.462 4.422 3.960 0.000 0.000 0.276 57 G C 0.550 175.453 174.900 0.004 0.000 1.388 57 G CA -0.168 44.935 45.100 0.004 0.000 1.050 57 G HN 0.659 nan 8.290 nan 0.000 0.520 58 G N -1.799 107.002 108.800 0.002 0.000 2.531 58 G HA2 0.499 4.459 3.960 0.000 0.000 0.253 58 G HA3 0.499 4.459 3.960 0.000 0.000 0.253 58 G C -0.890 174.010 174.900 0.001 0.000 1.439 58 G CA -0.370 44.731 45.100 0.002 0.000 1.056 58 G HN 0.470 nan 8.290 nan 0.000 0.555 59 D N -0.925 119.475 120.400 -0.001 0.000 2.601 59 D HA 0.421 5.061 4.640 0.000 0.000 0.230 59 D C -0.712 175.587 176.300 -0.003 0.000 1.106 59 D CA -0.542 53.456 54.000 -0.002 0.000 0.873 59 D CB 2.639 43.437 40.800 -0.004 0.000 1.515 59 D HN 0.087 nan 8.370 nan 0.000 0.468 60 K N 1.654 122.051 120.400 -0.004 0.000 2.144 60 K HA 0.317 4.637 4.320 0.000 0.000 0.270 60 K C -1.376 175.220 176.600 -0.006 0.000 1.005 60 K CA -1.462 54.823 56.287 -0.004 0.000 0.932 60 K CB 0.861 33.358 32.500 -0.005 0.000 1.021 60 K HN 0.044 nan 8.250 nan 0.000 0.462 61 P HA -0.125 nan 4.420 nan 0.000 0.216 61 P C -0.444 176.850 177.300 -0.009 0.000 1.153 61 P CA 1.248 64.345 63.100 -0.005 0.000 0.858 61 P CB 0.220 31.919 31.700 -0.001 0.000 0.789 62 T N 0.854 115.402 114.554 -0.011 0.000 2.893 62 T HA 0.354 4.704 4.350 0.000 0.000 0.293 62 T C -0.173 174.510 174.700 -0.029 0.000 1.027 62 T CA -0.813 61.276 62.100 -0.020 0.000 0.988 62 T CB 2.283 71.142 68.868 -0.014 0.000 1.043 62 T HN -0.142 nan 8.240 nan 0.000 0.461 63 K N 1.959 122.331 120.400 -0.046 0.000 2.106 63 K HA 0.507 4.827 4.320 0.000 0.000 0.246 63 K C 0.021 176.564 176.600 -0.096 0.000 0.987 63 K CA -0.768 55.484 56.287 -0.058 0.000 0.904 63 K CB 1.578 34.042 32.500 -0.059 0.000 1.071 63 K HN 0.454 nan 8.250 nan 0.000 0.453 64 K N 0.785 121.126 120.400 -0.099 0.000 2.098 64 K HA 0.186 4.506 4.320 0.000 0.000 0.257 64 K C -0.057 176.394 176.600 -0.248 0.000 0.999 64 K CA -0.320 55.874 56.287 -0.155 0.000 0.924 64 K CB 0.699 33.151 32.500 -0.081 0.000 1.028 64 K HN 0.402 nan 8.250 nan 0.000 0.466 65 T N 1.561 115.837 114.554 -0.464 0.000 2.946 65 T HA -0.058 4.292 4.350 0.000 0.000 0.311 65 T C -0.233 174.299 174.700 -0.279 0.000 1.063 65 T CA 0.575 62.337 62.100 -0.564 0.000 1.139 65 T CB 0.115 68.248 68.868 -1.224 0.000 0.994 65 T HN 0.489 nan 8.240 nan 0.000 0.547 66 D N 3.335 123.619 120.400 -0.194 0.000 2.363 66 D HA 0.399 5.039 4.640 0.000 0.000 0.258 66 D C -0.842 175.416 176.300 -0.070 0.000 1.259 66 D CA -0.364 53.582 54.000 -0.089 0.000 0.921 66 D CB -0.110 40.652 40.800 -0.064 0.000 1.201 66 D HN 0.327 nan 8.370 nan 0.000 0.524 67 L N 1.221 122.403 121.223 -0.068 0.000 2.301 67 L HA 0.617 4.957 4.340 0.000 0.000 0.264 67 L C 0.265 177.030 176.870 -0.175 0.000 1.016 67 L CA -1.099 53.657 54.840 -0.140 0.000 0.821 67 L CB 2.177 44.078 42.059 -0.263 0.000 1.346 67 L HN -0.082 nan 8.230 nan 0.000 0.429 68 K N 0.762 121.017 120.400 -0.242 0.000 2.221 68 K HA 0.524 4.844 4.320 0.000 0.000 0.258 68 K C -1.778 174.622 176.600 -0.333 0.000 0.944 68 K CA -0.641 55.547 56.287 -0.164 0.000 0.823 68 K CB 1.853 34.307 32.500 -0.077 0.000 1.113 68 K HN 0.312 nan 8.250 nan 0.000 0.431 69 Y N 1.529 121.758 120.300 -0.118 0.000 2.388 69 Y HA 0.314 4.864 4.550 0.000 0.000 0.328 69 Y C 0.070 176.035 175.900 0.108 0.000 0.963 69 Y CA -0.707 57.346 58.100 -0.079 0.000 1.240 69 Y CB 1.278 39.512 38.460 -0.376 0.000 1.118 69 Y HN 0.263 nan 8.280 nan 0.000 0.484 70 R N 2.240 122.852 120.500 0.186 0.000 2.255 70 R HA 0.392 4.732 4.340 0.000 0.000 0.326 70 R C -0.742 175.509 176.300 -0.082 0.000 0.986 70 R CA -0.599 55.559 56.100 0.096 0.000 0.847 70 R CB 0.813 31.114 30.300 0.001 0.000 1.111 70 R HN 0.838 nan 8.270 nan 0.000 0.452 71 C N 4.136 123.282 119.300 -0.256 0.000 2.638 71 C HA 0.131 4.591 4.460 0.000 0.000 0.410 71 C C 1.956 176.748 174.990 -0.330 0.000 1.404 71 C CA -0.114 58.503 59.018 -0.668 0.000 1.651 71 C CB -0.623 26.870 27.740 -0.412 0.000 2.495 71 C HN 1.027 nan 8.230 nan 0.000 0.606 72 G N 3.330 111.944 108.800 -0.310 0.000 2.586 72 G HA2 -0.118 3.842 3.960 0.000 0.000 0.215 72 G HA3 -0.118 3.842 3.960 0.000 0.000 0.215 72 G C 1.364 176.194 174.900 -0.116 0.000 1.128 72 G CA 0.894 45.900 45.100 -0.156 0.000 0.774 72 G HN 0.920 nan 8.290 nan 0.000 0.543 73 E N -1.060 119.061 120.200 -0.131 0.000 2.421 73 E HA 0.007 4.357 4.350 0.000 0.000 0.209 73 E C 1.947 178.503 176.600 -0.073 0.000 0.871 73 E CA 0.586 56.936 56.400 -0.084 0.000 1.064 73 E CB 0.284 29.944 29.700 -0.066 0.000 1.075 73 E HN 0.417 nan 8.360 nan 0.000 0.513 74 C N -1.835 117.413 119.300 -0.087 0.000 3.183 74 C HA 0.627 5.087 4.460 0.000 0.000 0.285 74 C C 1.705 176.651 174.990 -0.073 0.000 1.313 74 C CA 0.399 59.377 59.018 -0.067 0.000 1.711 74 C CB -0.151 27.557 27.740 -0.054 0.000 2.135 74 C HN 0.494 nan 8.230 nan 0.000 0.651 75 G N 1.525 110.276 108.800 -0.081 0.000 2.220 75 G HA2 -0.261 3.699 3.960 0.000 0.000 0.269 75 G HA3 -0.261 3.699 3.960 0.000 0.000 0.269 75 G C 0.035 174.899 174.900 -0.061 0.000 0.977 75 G CA 0.703 45.761 45.100 -0.069 0.000 0.634 75 G HN 0.727 nan 8.290 nan 0.000 0.539 76 K N 0.858 121.218 120.400 -0.068 0.000 2.218 76 K HA 0.672 4.992 4.320 0.000 0.000 0.276 76 K C 0.466 177.119 176.600 0.088 0.000 1.022 76 K CA 0.169 56.412 56.287 -0.073 0.000 0.946 76 K CB 1.528 33.842 32.500 -0.309 0.000 1.000 76 K HN 0.458 nan 8.250 nan 0.000 0.468 77 A N 2.502 125.396 122.820 0.124 0.000 2.299 77 A HA 0.500 4.821 4.320 0.000 0.000 0.332 77 A C -0.824 176.995 177.584 0.392 0.000 1.131 77 A CA -0.622 51.555 52.037 0.234 0.000 0.844 77 A CB 0.678 19.746 19.000 0.115 0.000 1.251 77 A HN 0.950 nan 8.150 nan 0.000 0.486 78 H N -0.445 118.799 119.070 0.290 0.000 2.980 78 H HA 0.701 5.257 4.556 0.000 0.000 0.367 78 H C -1.902 173.586 175.328 0.267 0.000 1.206 78 H CA -0.934 55.260 56.048 0.243 0.000 1.126 78 H CB 0.654 30.491 29.762 0.124 0.000 1.838 78 H HN 0.514 nan 8.280 nan 0.000 0.552 79 L N 1.364 122.686 121.223 0.164 0.000 2.332 79 L HA 0.672 5.012 4.340 0.000 0.000 0.269 79 L C 0.330 177.293 176.870 0.156 0.000 1.016 79 L CA -0.968 53.962 54.840 0.148 0.000 0.809 79 L CB 1.520 43.662 42.059 0.137 0.000 1.280 79 L HN 0.544 nan 8.230 nan 0.000 0.447 80 R N -0.269 120.344 120.500 0.188 0.000 2.799 80 R HA 0.368 4.708 4.340 0.000 0.000 0.270 80 R C -1.148 175.261 176.300 0.181 0.000 1.010 80 R CA -1.020 55.167 56.100 0.146 0.000 0.916 80 R CB 2.043 32.368 30.300 0.041 0.000 1.228 80 R HN 0.538 nan 8.270 nan 0.000 0.469 81 E N 0.114 120.407 120.200 0.156 0.000 2.418 81 E HA 0.120 4.470 4.350 0.000 0.000 0.261 81 E C 0.097 176.839 176.600 0.237 0.000 1.070 81 E CA 0.148 56.642 56.400 0.157 0.000 0.931 81 E CB 0.663 30.443 29.700 0.134 0.000 0.954 81 E HN 0.606 nan 8.360 nan 0.000 0.439 82 G N 1.203 110.109 108.800 0.176 0.000 2.509 82 G HA2 0.508 4.468 3.960 0.000 0.000 0.328 82 G HA3 0.508 4.468 3.960 0.000 0.000 0.328 82 G C -1.572 173.465 174.900 0.229 0.000 1.194 82 G CA -0.813 44.364 45.100 0.130 0.000 0.967 82 G HN 0.614 nan 8.290 nan 0.000 0.488 83 W N -0.156 121.163 121.300 0.031 0.000 2.915 83 W HA 0.711 5.371 4.660 0.000 0.000 0.337 83 W C -0.114 176.409 176.519 0.007 0.000 1.102 83 W CA -1.591 55.763 57.345 0.015 0.000 1.224 83 W CB 1.120 30.586 29.460 0.010 0.000 1.416 83 W HN 0.445 nan 8.180 nan 0.000 0.503 84 R N 2.380 122.922 120.500 0.069 0.000 2.538 84 R HA 0.403 4.743 4.340 0.000 0.000 0.282 84 R C -0.379 175.908 176.300 -0.022 0.000 1.009 84 R CA 0.712 56.803 56.100 -0.016 0.000 1.063 84 R CB 0.365 30.688 30.300 0.040 0.000 0.945 84 R HN 0.668 nan 8.270 nan 0.000 0.414 85 A N 1.762 124.513 122.820 -0.115 0.000 2.456 85 A HA 0.416 4.736 4.320 0.000 0.000 0.288 85 A C 0.740 178.280 177.584 -0.072 0.000 1.042 85 A CA -0.371 51.619 52.037 -0.078 0.000 0.738 85 A CB 1.597 20.481 19.000 -0.193 0.000 1.266 85 A HN 0.770 nan 8.150 nan 0.000 0.407 86 G N 0.989 109.773 108.800 -0.027 0.000 2.446 86 G HA2 0.028 3.988 3.960 0.000 0.000 0.217 86 G HA3 0.028 3.988 3.960 0.000 0.000 0.217 86 G C 0.835 175.710 174.900 -0.040 0.000 1.168 86 G CA 1.235 46.319 45.100 -0.027 0.000 0.771 86 G HN 0.801 nan 8.290 nan 0.000 0.551 87 R N -1.415 119.059 120.500 -0.042 0.000 2.740 87 R HA 0.596 4.936 4.340 0.000 0.000 0.273 87 R C -2.236 174.017 176.300 -0.079 0.000 0.998 87 R CA -0.852 55.217 56.100 -0.051 0.000 0.900 87 R CB 1.757 32.040 30.300 -0.029 0.000 1.223 87 R HN 0.122 nan 8.270 nan 0.000 0.466 88 L N 2.541 123.697 121.223 -0.111 0.000 2.457 88 L HA 0.430 4.770 4.340 0.000 0.000 0.266 88 L C -1.391 175.336 176.870 -0.238 0.000 0.979 88 L CA -0.035 54.686 54.840 -0.198 0.000 0.857 88 L CB 1.761 43.648 42.059 -0.286 0.000 1.213 88 L HN 0.615 nan 8.230 nan 0.000 0.418 89 E N 4.304 124.377 120.200 -0.212 0.000 2.183 89 E HA 0.448 4.798 4.350 0.000 0.000 0.271 89 E C -1.323 175.159 176.600 -0.198 0.000 0.919 89 E CA -0.634 55.694 56.400 -0.121 0.000 0.781 89 E CB 1.757 31.449 29.700 -0.013 0.000 1.140 89 E HN 0.324 nan 8.360 nan 0.000 0.402 90 F N 1.397 121.368 119.950 0.035 0.000 2.384 90 F HA 0.185 4.712 4.527 0.000 0.000 0.338 90 F C 0.793 176.622 175.800 0.047 0.000 1.103 90 F CA -0.560 57.469 58.000 0.050 0.000 1.157 90 F CB 0.858 39.883 39.000 0.042 0.000 1.167 90 F HN 0.186 nan 8.300 nan 0.000 0.529 91 Q N 3.265 123.200 119.800 0.224 0.000 2.331 91 Q HA 0.363 4.703 4.340 0.000 0.000 0.257 91 Q C -0.539 175.552 176.000 0.151 0.000 0.957 91 Q CA -0.469 55.423 55.803 0.148 0.000 0.923 91 Q CB 1.165 29.967 28.738 0.106 0.000 1.212 91 Q HN 0.706 nan 8.270 nan 0.000 0.443 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 56.452 56.400 0.086 0.000 0.976 92 E CB 0.000 29.748 29.700 0.080 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440