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 2z4n_1_Z DATA FIRST_RESID 2 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.606 174.600 0.010 0.000 0.000 2 S CA 0.000 58.207 58.200 0.011 0.000 0.000 2 S CB 0.000 63.207 63.200 0.012 0.000 0.000 3 R N 0.586 121.091 120.500 0.008 0.000 3.405 3 R HA -0.159 4.181 4.340 -0.000 0.000 0.258 3 R C -0.674 175.630 176.300 0.006 0.000 1.030 3 R CA 1.017 57.119 56.100 0.004 0.000 0.691 3 R CB -2.061 28.241 30.300 0.003 0.000 1.093 3 R HN 0.275 nan 8.270 nan 0.000 0.448 4 V N -0.456 119.463 119.914 0.009 0.000 2.435 4 V HA 0.058 4.178 4.120 -0.000 0.000 0.290 4 V C 1.734 177.834 176.094 0.010 0.000 1.030 4 V CA -0.424 61.882 62.300 0.010 0.000 0.881 4 V CB 1.568 33.398 31.823 0.012 0.000 0.983 4 V HN 0.546 nan 8.190 nan 0.000 0.445 5 C N 3.021 122.325 119.300 0.006 0.000 2.396 5 C HA -0.231 4.229 4.460 -0.000 0.000 0.279 5 C C 2.488 177.484 174.990 0.010 0.000 1.229 5 C CA 2.168 61.190 59.018 0.006 0.000 1.801 5 C CB -1.314 26.427 27.740 0.002 0.000 2.050 5 C HN 1.219 nan 8.230 nan 0.000 0.491 6 Q N -2.278 117.526 119.800 0.008 0.000 2.384 6 Q HA -0.334 4.005 4.340 -0.000 0.000 0.179 6 Q C 1.335 177.328 176.000 -0.011 0.000 2.853 6 Q CA 2.475 58.282 55.803 0.007 0.000 0.358 6 Q CB -1.721 27.030 28.738 0.021 0.000 0.345 6 Q HN 0.615 nan 8.270 nan 0.000 0.478 7 V N 0.051 119.953 119.914 -0.021 0.000 2.725 7 V HA 0.048 4.168 4.120 -0.000 0.000 0.247 7 V C 1.704 177.775 176.094 -0.038 0.000 1.058 7 V CA 2.461 64.732 62.300 -0.048 0.000 1.080 7 V CB 0.383 32.165 31.823 -0.068 0.000 0.713 7 V HN 0.734 nan 8.190 nan 0.000 0.465 8 T N -3.626 110.915 114.554 -0.021 0.000 3.091 8 T HA 0.316 4.666 4.350 -0.000 0.000 0.277 8 T C 1.381 176.075 174.700 -0.010 0.000 0.996 8 T CA 0.797 62.887 62.100 -0.017 0.000 0.897 8 T CB 0.330 69.190 68.868 -0.014 0.000 1.109 8 T HN 1.372 nan 8.240 nan 0.000 0.534 9 G N 2.203 110.999 108.800 -0.007 0.000 2.258 9 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.274 9 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.274 9 G C -0.078 174.823 174.900 0.002 0.000 1.021 9 G CA 0.502 45.602 45.100 -0.001 0.000 0.798 9 G HN 0.821 nan 8.290 nan 0.000 0.507 10 K N 0.524 120.925 120.400 0.002 0.000 2.338 10 K HA 0.342 4.662 4.320 -0.000 0.000 0.290 10 K C 1.108 177.714 176.600 0.010 0.000 1.069 10 K CA -0.338 55.952 56.287 0.004 0.000 0.941 10 K CB 0.210 32.711 32.500 0.001 0.000 1.023 10 K HN 0.469 nan 8.250 nan 0.000 0.477 11 R N 3.453 123.962 120.500 0.015 0.000 2.700 11 R HA 0.400 4.740 4.340 -0.000 0.000 0.253 11 R C -2.259 174.060 176.300 0.033 0.000 1.091 11 R CA -1.965 54.147 56.100 0.020 0.000 1.104 11 R CB 0.436 30.747 30.300 0.018 0.000 1.202 11 R HN 0.521 nan 8.270 nan 0.000 0.532 12 P HA 0.072 nan 4.420 nan 0.000 0.287 12 P C -0.493 176.849 177.300 0.070 0.000 1.281 12 P CA -0.248 62.886 63.100 0.058 0.000 0.781 12 P CB 1.132 32.855 31.700 0.038 0.000 0.903 13 V N 1.175 121.164 119.914 0.125 0.000 2.973 13 V HA 0.751 4.871 4.120 -0.000 0.000 0.314 13 V C 0.573 176.743 176.094 0.126 0.000 1.066 13 V CA -0.628 61.756 62.300 0.140 0.000 1.021 13 V CB 1.133 33.069 31.823 0.189 0.000 1.076 13 V HN 0.705 nan 8.190 nan 0.000 0.462 14 T N -0.138 114.457 114.554 0.069 0.000 2.945 14 T HA 0.923 5.273 4.350 -0.000 0.000 0.286 14 T C 0.053 174.738 174.700 -0.025 0.000 1.025 14 T CA 0.166 62.244 62.100 -0.036 0.000 1.039 14 T CB 1.378 70.226 68.868 -0.033 0.000 1.068 14 T HN 1.778 nan 8.240 nan 0.000 0.497 15 G N 1.329 110.023 108.800 -0.177 0.000 2.570 15 G HA2 0.540 4.500 3.960 -0.000 0.000 0.310 15 G HA3 0.540 4.500 3.960 -0.000 0.000 0.310 15 G C -1.853 172.962 174.900 -0.141 0.000 1.266 15 G CA -0.944 44.098 45.100 -0.098 0.000 0.825 15 G HN 0.808 nan 8.290 nan 0.000 0.483 16 N N 0.107 118.767 118.700 -0.068 0.000 2.292 16 N HA 0.369 5.109 4.740 -0.000 0.000 0.303 16 N C 0.461 175.946 175.510 -0.043 0.000 1.140 16 N CA -0.899 52.118 53.050 -0.056 0.000 0.788 16 N CB 1.959 40.439 38.487 -0.011 0.000 1.361 16 N HN 0.384 nan 8.380 nan 0.000 0.489 17 N N 0.663 119.338 118.700 -0.041 0.000 2.354 17 N HA -0.060 4.680 4.740 -0.000 0.000 0.179 17 N C -0.021 175.500 175.510 0.018 0.000 1.021 17 N CA 0.343 53.384 53.050 -0.014 0.000 0.887 17 N CB -0.030 38.446 38.487 -0.019 0.000 0.974 17 N HN 0.497 nan 8.380 nan 0.000 0.437 18 R N 1.541 122.047 120.500 0.011 0.000 3.158 18 R HA -0.168 4.172 4.340 -0.000 0.000 0.244 18 R C -0.138 176.176 176.300 0.023 0.000 0.900 18 R CA 0.454 56.562 56.100 0.015 0.000 0.618 18 R CB -1.655 28.660 30.300 0.024 0.000 1.061 18 R HN 0.324 nan 8.270 nan 0.000 0.471 19 S N -0.761 114.955 115.700 0.026 0.000 2.612 19 S HA 0.001 4.471 4.470 -0.000 0.000 0.253 19 S C 0.708 175.346 174.600 0.062 0.000 1.346 19 S CA -0.084 58.147 58.200 0.051 0.000 0.976 19 S CB 0.433 63.664 63.200 0.051 0.000 0.949 19 S HN 0.585 nan 8.310 nan 0.000 0.584 20 H N 0.370 119.445 119.070 0.009 0.000 2.964 20 H HA 0.330 4.886 4.556 -0.000 0.000 0.368 20 H C 1.391 176.722 175.328 0.006 0.000 1.212 20 H CA 1.579 57.632 56.048 0.008 0.000 1.421 20 H CB -0.135 29.631 29.762 0.007 0.000 1.385 20 H HN 1.323 nan 8.280 nan 0.000 0.614 21 A N 2.022 124.503 122.820 -0.565 0.000 2.979 21 A HA -0.224 4.096 4.320 -0.000 0.000 0.260 21 A C 0.890 178.388 177.584 -0.145 0.000 1.282 21 A CA 0.777 52.654 52.037 -0.267 0.000 0.971 21 A CB -2.545 16.428 19.000 -0.044 0.000 1.124 21 A HN 1.067 nan 8.150 nan 0.000 0.826 22 L N -2.049 119.092 121.223 -0.138 0.000 3.755 22 L HA -0.213 4.127 4.340 -0.000 0.000 0.587 22 L C 0.007 176.855 176.870 -0.037 0.000 1.235 22 L CA 0.768 55.566 54.840 -0.070 0.000 0.876 22 L CB -2.008 40.010 42.059 -0.069 0.000 1.431 22 L HN 0.665 nan 8.230 nan 0.000 0.840 23 N N 1.088 119.776 118.700 -0.020 0.000 2.443 23 N HA 0.700 5.440 4.740 -0.000 0.000 0.295 23 N C 0.200 175.705 175.510 -0.007 0.000 1.076 23 N CA 0.039 53.083 53.050 -0.009 0.000 0.919 23 N CB 1.953 40.440 38.487 0.001 0.000 1.176 23 N HN 0.461 nan 8.380 nan 0.000 0.487 24 A N 1.205 124.020 122.820 -0.009 0.000 2.363 24 A HA 0.592 4.912 4.320 -0.000 0.000 0.270 24 A C -0.180 177.395 177.584 -0.015 0.000 1.121 24 A CA -0.125 51.905 52.037 -0.011 0.000 0.800 24 A CB 0.090 19.083 19.000 -0.011 0.000 1.052 24 A HN 0.652 nan 8.150 nan 0.000 0.493 25 T N 0.969 115.508 114.554 -0.024 0.000 4.096 25 T HA 0.227 4.577 4.350 -0.000 0.000 0.336 25 T C -1.014 173.653 174.700 -0.056 0.000 0.820 25 T CA -1.035 61.045 62.100 -0.033 0.000 0.986 25 T CB 0.463 69.314 68.868 -0.028 0.000 1.077 25 T HN 0.535 nan 8.240 nan 0.000 0.466 26 K N 3.097 123.463 120.400 -0.057 0.000 2.402 26 K HA 0.106 4.426 4.320 -0.000 0.000 0.279 26 K C 0.982 177.517 176.600 -0.109 0.000 1.082 26 K CA 0.070 56.309 56.287 -0.079 0.000 1.080 26 K CB 1.014 33.479 32.500 -0.058 0.000 0.899 26 K HN 0.813 nan 8.250 nan 0.000 0.469 27 R N 2.411 122.804 120.500 -0.179 0.000 2.119 27 R HA 0.090 4.430 4.340 -0.000 0.000 0.202 27 R C -0.147 175.987 176.300 -0.277 0.000 1.114 27 R CA -0.261 55.708 56.100 -0.219 0.000 1.089 27 R CB -0.185 29.959 30.300 -0.260 0.000 1.000 27 R HN 0.682 nan 8.270 nan 0.000 0.487 28 R N 0.547 120.774 120.500 -0.456 0.000 1.108 28 R HA -0.144 4.196 4.340 -0.000 0.000 0.425 28 R C -1.717 174.337 176.300 -0.409 0.000 1.347 28 R CA 0.196 56.054 56.100 -0.403 0.000 1.080 28 R CB -1.726 28.480 30.300 -0.157 0.000 3.248 28 R HN 0.188 nan 8.270 nan 0.000 0.507 29 F N 4.377 124.327 119.950 -0.000 0.000 2.380 29 F HA 0.741 5.268 4.527 -0.000 0.000 0.321 29 F C 0.940 176.737 175.800 -0.004 0.000 1.103 29 F CA -0.719 57.280 58.000 -0.001 0.000 1.067 29 F CB 0.891 39.891 39.000 -0.000 0.000 1.265 29 F HN 0.514 nan 8.300 nan 0.000 0.517 30 L N -1.023 120.313 121.223 0.188 0.000 2.434 30 L HA 0.790 5.130 4.340 -0.000 0.000 0.260 30 L C -2.937 173.971 176.870 0.063 0.000 0.983 30 L CA -2.362 52.535 54.840 0.094 0.000 0.820 30 L CB 1.079 43.167 42.059 0.048 0.000 1.361 30 L HN 0.287 nan 8.230 nan 0.000 0.410 31 P HA 0.122 nan 4.420 nan 0.000 0.272 31 P C -0.103 177.178 177.300 -0.033 0.000 1.243 31 P CA -0.333 62.767 63.100 0.000 0.000 0.803 31 P CB 0.505 32.202 31.700 -0.006 0.000 0.974 32 N N -0.520 118.143 118.700 -0.062 0.000 2.187 32 N HA 0.013 4.753 4.740 -0.000 0.000 0.190 32 N C -0.078 175.231 175.510 -0.334 0.000 1.052 32 N CA 0.571 53.533 53.050 -0.147 0.000 0.863 32 N CB -0.517 37.926 38.487 -0.074 0.000 1.041 32 N HN 0.289 nan 8.380 nan 0.000 0.447 33 L N 0.064 121.125 121.223 -0.270 0.000 0.707 33 L HA -0.233 4.107 4.340 -0.000 0.000 0.358 33 L C -0.096 176.453 176.870 -0.536 0.000 1.005 33 L CA 0.740 55.437 54.840 -0.237 0.000 1.219 33 L CB -0.819 41.172 42.059 -0.114 0.000 0.031 33 L HN 0.534 nan 8.230 nan 0.000 0.135 34 H N -0.122 118.993 119.070 0.075 0.000 3.664 34 H HA 0.140 4.696 4.556 -0.000 0.000 0.265 34 H C 0.370 175.750 175.328 0.087 0.000 1.147 34 H CA 0.424 56.514 56.048 0.069 0.000 1.142 34 H CB 0.593 30.392 29.762 0.061 0.000 1.870 34 H HN 0.846 nan 8.280 nan 0.000 0.820 35 S N 0.846 116.657 115.700 0.185 0.000 3.267 35 S HA -0.257 4.213 4.470 -0.000 0.000 0.389 35 S C -0.127 174.581 174.600 0.180 0.000 0.863 35 S CA 0.712 59.013 58.200 0.168 0.000 1.354 35 S CB -2.054 61.207 63.200 0.101 0.000 1.008 35 S HN 0.666 nan 8.310 nan 0.000 0.602 36 H N 2.365 121.519 119.070 0.140 0.000 2.505 36 H HA 0.632 5.188 4.556 -0.000 0.000 0.355 36 H C 0.624 175.899 175.328 -0.089 0.000 1.179 36 H CA -0.769 55.254 56.048 -0.042 0.000 1.343 36 H CB 0.732 30.364 29.762 -0.216 0.000 1.501 36 H HN 0.518 nan 8.280 nan 0.000 0.569 37 R N 3.914 123.703 120.500 -1.185 0.000 2.202 37 R HA 0.166 4.506 4.340 -0.000 0.000 0.334 37 R C -1.286 174.556 176.300 -0.763 0.000 1.036 37 R CA -0.276 55.342 56.100 -0.803 0.000 0.878 37 R CB -0.400 29.395 30.300 -0.843 0.000 1.067 37 R HN 0.467 nan 8.270 nan 0.000 0.457 38 F N 2.550 122.532 119.950 0.054 0.000 2.458 38 F HA 0.281 4.808 4.527 -0.000 0.000 0.336 38 F C 0.361 176.558 175.800 0.661 0.000 1.114 38 F CA -0.610 57.602 58.000 0.354 0.000 0.987 38 F CB 1.406 40.563 39.000 0.262 0.000 1.130 38 F HN 0.401 nan 8.300 nan 0.000 0.458 39 W N 6.315 127.933 121.300 0.530 0.000 2.292 39 W HA 0.359 5.019 4.660 -0.000 0.000 0.352 39 W C 0.737 177.332 176.519 0.128 0.000 0.962 39 W CA -0.889 56.557 57.345 0.168 0.000 1.496 39 W CB 1.276 30.624 29.460 -0.186 0.000 1.381 39 W HN 0.566 nan 8.180 nan 0.000 0.363 40 V N 2.167 121.990 119.914 -0.152 0.000 2.568 40 V HA -0.270 3.850 4.120 -0.000 0.000 0.253 40 V C 1.775 177.514 176.094 -0.591 0.000 1.072 40 V CA 2.288 64.423 62.300 -0.275 0.000 1.084 40 V CB -0.369 31.354 31.823 -0.166 0.000 0.676 40 V HN 0.788 nan 8.190 nan 0.000 0.469 41 E N 0.954 120.321 120.200 -1.388 0.000 4.474 41 E HA -0.444 3.906 4.350 -0.000 0.000 0.187 41 E C 1.849 178.070 176.600 -0.632 0.000 1.300 41 E CA 3.253 58.885 56.400 -1.279 0.000 2.301 41 E CB -1.954 27.373 29.700 -0.621 0.000 1.864 41 E HN 0.975 nan 8.360 nan 0.000 0.361 42 S N 0.732 116.207 115.700 -0.374 0.000 2.359 42 S HA -0.201 4.269 4.470 -0.000 0.000 0.222 42 S C 1.884 176.364 174.600 -0.200 0.000 1.038 42 S CA 2.180 60.252 58.200 -0.213 0.000 1.051 42 S CB -0.447 62.669 63.200 -0.140 0.000 0.944 42 S HN 0.473 nan 8.310 nan 0.000 0.433 43 E N 0.736 120.810 120.200 -0.210 0.000 2.516 43 E HA -0.008 4.342 4.350 -0.000 0.000 0.199 43 E C 0.219 176.707 176.600 -0.186 0.000 1.069 43 E CA 0.187 56.506 56.400 -0.134 0.000 0.876 43 E CB -0.126 29.545 29.700 -0.049 0.000 0.843 43 E HN 0.368 nan 8.360 nan 0.000 0.530 44 K N 0.205 120.374 120.400 -0.384 0.000 3.104 44 K HA -0.237 4.083 4.320 -0.000 0.000 0.285 44 K C -0.270 176.200 176.600 -0.217 0.000 1.136 44 K CA 0.940 56.986 56.287 -0.402 0.000 0.842 44 K CB -1.154 31.313 32.500 -0.054 0.000 1.217 44 K HN 0.205 nan 8.250 nan 0.000 0.467 45 R N -0.381 119.978 120.500 -0.234 0.000 2.532 45 R HA 0.391 4.731 4.340 -0.000 0.000 0.295 45 R C -0.575 175.975 176.300 0.416 0.000 0.968 45 R CA -0.578 55.625 56.100 0.172 0.000 0.916 45 R CB 0.545 30.925 30.300 0.133 0.000 1.124 45 R HN 0.143 nan 8.270 nan 0.000 0.463 46 F N 6.196 126.466 119.950 0.533 0.000 2.759 46 F HA 0.137 4.664 4.527 -0.000 0.000 0.322 46 F C 0.369 176.341 175.800 0.287 0.000 1.199 46 F CA -1.069 57.243 58.000 0.519 0.000 1.272 46 F CB 0.645 39.832 39.000 0.313 0.000 1.467 46 F HN 0.312 nan 8.300 nan 0.000 0.561 47 V N -0.217 119.990 119.914 0.488 0.000 2.999 47 V HA 0.232 4.352 4.120 -0.000 0.000 0.307 47 V C 0.113 176.398 176.094 0.319 0.000 1.084 47 V CA -0.004 62.503 62.300 0.345 0.000 1.155 47 V CB 1.356 33.404 31.823 0.374 0.000 0.975 47 V HN 0.367 nan 8.190 nan 0.000 0.490 48 T N 4.802 119.492 114.554 0.226 0.000 2.887 48 T HA 0.729 5.079 4.350 -0.000 0.000 0.288 48 T C -0.865 173.967 174.700 0.219 0.000 1.021 48 T CA -0.674 61.545 62.100 0.200 0.000 1.000 48 T CB 0.849 69.758 68.868 0.068 0.000 1.034 48 T HN 0.782 nan 8.240 nan 0.000 0.467 49 L N 2.866 124.257 121.223 0.280 0.000 2.376 49 L HA 0.632 4.972 4.340 -0.000 0.000 0.258 49 L C 0.184 177.175 176.870 0.202 0.000 1.013 49 L CA -1.299 53.662 54.840 0.201 0.000 0.822 49 L CB 2.026 44.158 42.059 0.121 0.000 1.388 49 L HN 0.492 nan 8.230 nan 0.000 0.413 50 R N 0.982 121.559 120.500 0.129 0.000 4.464 50 R HA 0.263 4.603 4.340 -0.000 0.000 0.229 50 R C -0.693 175.671 176.300 0.107 0.000 1.916 50 R CA -0.159 56.006 56.100 0.107 0.000 1.601 50 R CB -0.918 29.420 30.300 0.064 0.000 1.315 50 R HN 0.401 nan 8.270 nan 0.000 0.725 51 V N 0.944 120.965 119.914 0.178 0.000 3.032 51 V HA 0.019 4.139 4.120 -0.000 0.000 0.307 51 V C 0.574 176.740 176.094 0.121 0.000 1.097 51 V CA 0.506 62.904 62.300 0.164 0.000 1.191 51 V CB 1.167 33.180 31.823 0.317 0.000 0.964 51 V HN 0.677 nan 8.190 nan 0.000 0.494 52 S N 2.945 118.690 115.700 0.075 0.000 2.600 52 S HA 0.835 5.305 4.470 -0.000 0.000 0.300 52 S C -0.137 174.497 174.600 0.057 0.000 1.087 52 S CA -0.327 57.894 58.200 0.035 0.000 0.965 52 S CB 1.756 64.958 63.200 0.003 0.000 1.089 52 S HN 1.437 nan 8.310 nan 0.000 0.496 53 A N 2.277 125.128 122.820 0.052 0.000 2.583 53 A HA 0.300 4.620 4.320 -0.000 0.000 0.231 53 A C 1.427 179.034 177.584 0.039 0.000 1.065 53 A CA 0.803 52.879 52.037 0.065 0.000 0.760 53 A CB -0.464 18.574 19.000 0.063 0.000 1.001 53 A HN 1.378 nan 8.150 nan 0.000 0.509 54 K N 0.080 120.502 120.400 0.036 0.000 7.382 54 K HA -0.277 4.043 4.320 -0.000 0.000 0.476 54 K C 1.425 178.038 176.600 0.021 0.000 0.371 54 K CA 2.836 59.136 56.287 0.021 0.000 1.942 54 K CB -1.945 30.561 32.500 0.009 0.000 0.717 54 K HN 1.495 nan 8.250 nan 0.000 0.835 55 G N 1.209 110.021 108.800 0.021 0.000 2.501 55 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 55 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 55 G C 1.561 176.475 174.900 0.023 0.000 1.114 55 G CA 1.192 46.300 45.100 0.012 0.000 0.757 55 G HN 0.509 nan 8.290 nan 0.000 0.559 56 M N -0.669 118.966 119.600 0.058 0.000 2.248 56 M HA 0.148 4.628 4.480 -0.000 0.000 0.265 56 M C 2.750 179.094 176.300 0.073 0.000 1.079 56 M CA 0.654 56.017 55.300 0.105 0.000 1.150 56 M CB 0.077 32.762 32.600 0.142 0.000 1.366 56 M HN 0.110 nan 8.290 nan 0.000 0.433 57 R N -0.496 120.032 120.500 0.047 0.000 2.170 57 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 57 R C 1.854 178.167 176.300 0.022 0.000 1.145 57 R CA 1.520 57.639 56.100 0.032 0.000 0.984 57 R CB -0.647 29.665 30.300 0.020 0.000 0.869 57 R HN 0.303 nan 8.270 nan 0.000 0.455 58 V N 0.978 120.898 119.914 0.011 0.000 2.358 58 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 58 V C 2.170 178.255 176.094 -0.015 0.000 1.047 58 V CA 1.465 63.760 62.300 -0.008 0.000 1.035 58 V CB -0.440 31.370 31.823 -0.021 0.000 0.658 58 V HN 0.232 nan 8.190 nan 0.000 0.452 59 I N 1.041 121.600 120.570 -0.017 0.000 2.194 59 I HA -0.215 3.955 4.170 -0.000 0.000 0.246 59 I C 1.770 177.899 176.117 0.020 0.000 1.093 59 I CA 1.642 62.921 61.300 -0.035 0.000 1.355 59 I CB -1.424 36.548 38.000 -0.046 0.000 1.046 59 I HN 0.393 nan 8.210 nan 0.000 0.413 60 D N 0.437 120.868 120.400 0.052 0.000 2.324 60 D HA -0.054 4.586 4.640 -0.000 0.000 0.235 60 D C 1.812 178.128 176.300 0.027 0.000 1.095 60 D CA 0.457 54.490 54.000 0.054 0.000 0.871 60 D CB 0.362 41.199 40.800 0.061 0.000 0.906 60 D HN 0.452 nan 8.370 nan 0.000 0.522 61 K N 0.464 120.871 120.400 0.011 0.000 2.418 61 K HA 0.133 4.453 4.320 -0.000 0.000 0.208 61 K C 1.730 178.326 176.600 -0.008 0.000 1.261 61 K CA 0.005 56.293 56.287 0.002 0.000 0.874 61 K CB 0.623 33.122 32.500 -0.001 0.000 1.451 61 K HN -0.250 nan 8.250 nan 0.000 0.466 62 K N -0.564 119.825 120.400 -0.018 0.000 2.021 62 K HA 0.184 4.504 4.320 -0.000 0.000 0.205 62 K C -0.278 176.302 176.600 -0.033 0.000 1.047 62 K CA 1.099 57.369 56.287 -0.028 0.000 0.943 62 K CB 0.322 32.799 32.500 -0.039 0.000 0.725 62 K HN 0.360 nan 8.250 nan 0.000 0.439 63 G N -0.273 108.502 108.800 -0.041 0.000 2.380 63 G HA2 0.010 3.970 3.960 -0.000 0.000 0.250 63 G HA3 0.010 3.970 3.960 -0.000 0.000 0.250 63 G C -0.120 174.733 174.900 -0.078 0.000 1.578 63 G CA -0.914 44.159 45.100 -0.045 0.000 0.974 63 G HN 0.000 nan 8.290 nan 0.000 0.680 64 I N 0.793 121.324 120.570 -0.065 0.000 2.399 64 I HA -0.128 4.042 4.170 -0.000 0.000 0.254 64 I C 2.053 178.079 176.117 -0.152 0.000 1.146 64 I CA 1.858 63.092 61.300 -0.110 0.000 1.412 64 I CB -0.001 37.986 38.000 -0.021 0.000 1.076 64 I HN 0.583 nan 8.210 nan 0.000 0.432 65 D N -0.515 119.815 120.400 -0.116 0.000 2.277 65 D HA -0.018 4.622 4.640 -0.000 0.000 0.209 65 D C 2.117 178.345 176.300 -0.119 0.000 0.970 65 D CA 1.311 55.237 54.000 -0.124 0.000 0.874 65 D CB -0.039 40.708 40.800 -0.087 0.000 0.982 65 D HN 0.342 nan 8.370 nan 0.000 0.504 66 T N 1.065 115.561 114.554 -0.097 0.000 2.821 66 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 66 T C 2.371 177.007 174.700 -0.106 0.000 1.046 66 T CA 0.550 62.601 62.100 -0.083 0.000 1.139 66 T CB -0.207 68.624 68.868 -0.062 0.000 0.871 66 T HN -0.043 nan 8.240 nan 0.000 0.454 67 V N 1.714 121.545 119.914 -0.138 0.000 2.244 67 V HA -0.064 4.056 4.120 -0.000 0.000 0.244 67 V C 2.516 178.482 176.094 -0.215 0.000 1.042 67 V CA 1.405 63.605 62.300 -0.167 0.000 1.006 67 V CB -0.742 30.954 31.823 -0.211 0.000 0.641 67 V HN 0.415 nan 8.190 nan 0.000 0.446 68 L N 0.138 121.181 121.223 -0.300 0.000 2.265 68 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 68 L C 2.656 179.362 176.870 -0.273 0.000 1.117 68 L CA 1.081 55.640 54.840 -0.467 0.000 0.782 68 L CB -0.791 40.863 42.059 -0.675 0.000 0.914 68 L HN 0.384 nan 8.230 nan 0.000 0.441 69 A N 0.164 122.886 122.820 -0.162 0.000 1.858 69 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 69 A C 1.554 179.098 177.584 -0.065 0.000 1.190 69 A CA 1.120 53.107 52.037 -0.083 0.000 0.617 69 A CB -0.284 18.677 19.000 -0.066 0.000 0.827 69 A HN 0.440 nan 8.150 nan 0.000 0.443 70 E N -1.281 118.870 120.200 -0.081 0.000 4.599 70 E HA 0.282 4.632 4.350 -0.000 0.000 0.511 70 E C 1.054 177.615 176.600 -0.064 0.000 1.366 70 E CA -0.135 56.230 56.400 -0.058 0.000 3.281 70 E CB -0.013 29.649 29.700 -0.062 0.000 1.717 70 E HN 0.187 nan 8.360 nan 0.000 0.617 71 L N 0.564 121.756 121.223 -0.052 0.000 3.727 71 L HA -0.463 3.877 4.340 -0.000 0.000 0.053 71 L C 2.176 179.060 176.870 0.024 0.000 4.196 71 L CA 3.033 57.853 54.840 -0.034 0.000 0.843 71 L CB -1.452 40.547 42.059 -0.099 0.000 3.418 71 L HN 0.899 nan 8.230 nan 0.000 0.804 72 R N 0.508 121.046 120.500 0.063 0.000 2.211 72 R HA -0.049 4.291 4.340 -0.000 0.000 0.240 72 R C 1.926 178.273 176.300 0.079 0.000 1.144 72 R CA 2.109 58.307 56.100 0.164 0.000 0.992 72 R CB -0.494 30.003 30.300 0.329 0.000 0.869 72 R HN 0.578 nan 8.270 nan 0.000 0.462 73 A N 2.731 125.572 122.820 0.035 0.000 1.855 73 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 73 A C 2.270 179.864 177.584 0.017 0.000 1.191 73 A CA 1.419 53.468 52.037 0.019 0.000 0.613 73 A CB -0.577 18.422 19.000 -0.000 0.000 0.829 73 A HN 0.601 nan 8.150 nan 0.000 0.442 74 R N -0.910 119.598 120.500 0.013 0.000 2.193 74 R HA 0.148 4.488 4.340 -0.000 0.000 0.229 74 R C 1.074 177.385 176.300 0.020 0.000 1.110 74 R CA 1.214 57.321 56.100 0.012 0.000 0.988 74 R CB -0.597 29.707 30.300 0.007 0.000 0.871 74 R HN 1.082 nan 8.270 nan 0.000 0.458 75 G N 0.878 109.697 108.800 0.032 0.000 2.226 75 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.176 75 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.176 75 G C -0.373 174.552 174.900 0.042 0.000 1.042 75 G CA 0.057 45.178 45.100 0.035 0.000 0.732 75 G HN 0.532 nan 8.290 nan 0.000 0.494 76 E N 0.254 120.489 120.200 0.059 0.000 2.359 76 E HA 0.662 5.012 4.350 -0.000 0.000 0.255 76 E C 1.649 178.304 176.600 0.092 0.000 1.191 76 E CA -0.048 56.390 56.400 0.065 0.000 0.952 76 E CB 0.620 30.355 29.700 0.059 0.000 1.152 76 E HN 0.448 nan 8.360 nan 0.000 0.496 77 K N 0.523 120.976 120.400 0.088 0.000 2.175 77 K HA -0.047 4.273 4.320 -0.000 0.000 0.198 77 K C -0.135 176.559 176.600 0.157 0.000 1.052 77 K CA 0.484 56.822 56.287 0.084 0.000 1.053 77 K CB -0.520 32.022 32.500 0.071 0.000 1.399 77 K HN 0.623 nan 8.250 nan 0.000 0.524 78 Y N 0.000 120.311 120.300 0.018 0.000 0.000 78 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 78 Y CA 0.000 58.114 58.100 0.023 0.000 0.000 78 Y CB 0.000 38.465 38.460 0.008 0.000 0.000 78 Y HN 0.000 nan 8.280 nan 0.000 0.000