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 1mhe_1_D DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.105 176.117 -0.020 0.000 1.063 1 I CA 0.000 61.260 61.300 -0.067 0.000 1.566 1 I CB 0.000 37.923 38.000 -0.129 0.000 1.214 2 Q N 2.165 121.994 119.800 0.049 0.000 2.387 2 Q HA 0.709 nan 4.340 nan 0.000 0.273 2 Q C -1.425 174.672 176.000 0.162 0.000 1.089 2 Q CA -1.185 54.708 55.803 0.149 0.000 0.824 2 Q CB 2.581 31.406 28.738 0.144 0.000 1.367 2 Q HN 0.114 8.406 8.270 0.036 0.000 0.443 3 R N 0.208 120.863 120.500 0.258 0.000 2.548 3 R HA 0.306 nan 4.340 nan 0.000 0.280 3 R C -1.266 175.179 176.300 0.241 0.000 1.061 3 R CA -0.434 55.794 56.100 0.213 0.000 0.915 3 R CB 3.750 34.163 30.300 0.189 0.000 1.210 3 R HN 0.766 9.259 8.270 0.372 0.000 0.442 4 T N 6.144 120.801 114.554 0.171 0.000 2.901 4 T HA 0.194 nan 4.350 nan 0.000 0.301 4 T C -1.150 173.597 174.700 0.079 0.000 1.012 4 T CA -1.200 60.975 62.100 0.124 0.000 1.135 4 T CB -0.494 68.433 68.868 0.099 0.000 0.936 4 T HN 0.337 8.663 8.240 0.144 0.000 0.539 5 P HA 0.193 nan 4.420 nan 0.000 0.274 5 P C -2.049 175.238 177.300 -0.021 0.000 1.231 5 P CA -0.710 62.347 63.100 -0.072 0.000 0.790 5 P CB 1.066 32.524 31.700 -0.404 0.000 0.951 6 K N 0.674 121.083 120.400 0.015 0.000 2.358 6 K HA 0.331 nan 4.320 nan 0.000 0.260 6 K C -0.815 175.807 176.600 0.036 0.000 0.956 6 K CA -1.064 55.250 56.287 0.045 0.000 0.834 6 K CB 2.375 34.928 32.500 0.089 0.000 1.102 6 K HN 0.255 8.525 8.250 0.034 0.000 0.431 7 I N 2.527 123.125 120.570 0.047 0.000 2.577 7 I HA 0.270 nan 4.170 nan 0.000 0.305 7 I C -0.583 175.626 176.117 0.154 0.000 0.986 7 I CA -0.996 60.347 61.300 0.071 0.000 1.189 7 I CB 1.517 39.537 38.000 0.034 0.000 1.355 7 I HN 0.352 8.589 8.210 0.045 0.000 0.476 8 Q N 4.051 123.990 119.800 0.233 0.000 2.334 8 Q HA 0.254 nan 4.340 nan 0.000 0.249 8 Q C -2.042 174.199 176.000 0.403 0.000 0.909 8 Q CA -0.481 55.519 55.803 0.329 0.000 0.823 8 Q CB 3.622 32.602 28.738 0.403 0.000 1.353 8 Q HN 0.059 8.458 8.270 0.216 0.000 0.433 9 V N 4.565 124.684 119.914 0.342 0.000 2.427 9 V HA 0.788 nan 4.120 nan 0.000 0.286 9 V C -1.200 175.147 176.094 0.422 0.000 1.034 9 V CA -1.502 60.942 62.300 0.240 0.000 0.893 9 V CB -0.183 31.764 31.823 0.208 0.000 0.982 9 V HN 0.396 8.770 8.190 0.307 0.000 0.452 10 Y N 1.579 121.896 120.300 0.027 0.000 2.779 10 Y HA 0.409 nan 4.550 nan 0.000 0.340 10 Y C -2.443 173.350 175.900 -0.177 0.000 1.252 10 Y CA -1.462 56.670 58.100 0.053 0.000 1.072 10 Y CB 1.830 40.370 38.460 0.134 0.000 1.343 10 Y HN 0.866 8.853 8.280 -0.488 0.000 0.450 11 S N -1.324 114.475 115.700 0.166 0.000 2.608 11 S HA 0.404 nan 4.470 nan 0.000 0.291 11 S C 0.208 174.917 174.600 0.181 0.000 1.146 11 S CA -1.516 56.720 58.200 0.060 0.000 1.043 11 S CB 1.884 65.197 63.200 0.188 0.000 1.037 11 S HN -0.141 8.453 8.310 0.475 0.000 0.520 12 R N 2.903 123.438 120.500 0.059 0.000 2.083 12 R HA -0.266 nan 4.340 nan 0.000 0.237 12 R C 0.112 176.240 176.300 -0.287 0.000 1.137 12 R CA 2.215 58.220 56.100 -0.160 0.000 0.951 12 R CB 0.547 30.642 30.300 -0.343 0.000 0.851 12 R HN 0.405 8.737 8.270 0.104 0.000 0.434 13 H N -2.879 116.303 119.070 0.187 0.000 2.737 13 H HA 0.358 nan 4.556 nan 0.000 0.358 13 H C -2.619 172.815 175.328 0.176 0.000 1.187 13 H CA -3.182 52.956 56.048 0.149 0.000 1.221 13 H CB 0.349 30.186 29.762 0.125 0.000 1.799 13 H HN -0.576 8.004 8.280 0.071 -0.257 0.568 14 P HA -0.044 nan 4.420 nan 0.000 0.268 14 P C -1.517 175.927 177.300 0.241 0.000 1.204 14 P CA 0.152 63.392 63.100 0.232 0.000 0.768 14 P CB 0.393 32.187 31.700 0.157 0.000 0.842 15 A N 4.862 127.861 122.820 0.298 0.000 2.488 15 A HA -0.036 nan 4.320 nan 0.000 0.249 15 A C -1.306 176.376 177.584 0.162 0.000 1.083 15 A CA 0.482 52.700 52.037 0.301 0.000 0.768 15 A CB 0.567 19.871 19.000 0.507 0.000 1.017 15 A HN 0.353 8.707 8.150 0.339 0.000 0.496 16 E N 2.658 122.920 120.200 0.104 0.000 2.334 16 E HA 0.036 nan 4.350 nan 0.000 0.280 16 E C -1.556 175.056 176.600 0.021 0.000 0.899 16 E CA -1.263 55.169 56.400 0.054 0.000 0.813 16 E CB 2.876 32.599 29.700 0.038 0.000 1.318 16 E HN 0.286 8.698 8.360 0.087 0.000 0.399 17 N N 4.185 122.901 118.700 0.027 0.000 2.232 17 N HA -0.416 nan 4.740 nan 0.000 0.251 17 N C 0.750 176.250 175.510 -0.015 0.000 1.242 17 N CA 2.330 55.386 53.050 0.010 0.000 0.837 17 N CB -0.046 38.454 38.487 0.023 0.000 1.079 17 N HN 0.366 8.769 8.380 0.039 0.000 0.461 18 G N 1.893 110.672 108.800 -0.034 0.000 2.212 18 G HA2 -0.573 nan 3.960 nan 0.000 0.266 18 G HA3 -0.573 nan 3.960 nan 0.000 0.266 18 G C -0.694 174.171 174.900 -0.058 0.000 0.978 18 G CA 0.606 45.682 45.100 -0.039 0.000 0.632 18 G HN 0.381 8.649 8.290 -0.036 0.000 0.537 19 K N 2.133 122.490 120.400 -0.072 0.000 2.183 19 K HA 0.229 nan 4.320 nan 0.000 0.274 19 K C -0.496 176.025 176.600 -0.132 0.000 1.009 19 K CA -2.043 54.199 56.287 -0.075 0.000 0.888 19 K CB 0.516 32.989 32.500 -0.045 0.000 1.078 19 K HN -0.422 7.693 8.250 -0.068 0.095 0.459 20 S N 2.491 118.119 115.700 -0.120 0.000 2.568 20 S HA 0.009 nan 4.470 nan 0.000 0.282 20 S C -0.671 173.845 174.600 -0.140 0.000 1.338 20 S CA 0.692 58.789 58.200 -0.170 0.000 1.045 20 S CB 0.684 63.805 63.200 -0.133 0.000 0.873 20 S HN 0.285 8.543 8.310 -0.086 0.000 0.516 21 N N 4.450 123.017 118.700 -0.222 0.000 3.522 21 N HA 0.257 nan 4.740 nan 0.000 0.328 21 N C -2.092 173.361 175.510 -0.094 0.000 1.623 21 N CA -0.920 52.135 53.050 0.009 0.000 0.812 21 N CB 2.944 41.440 38.487 0.015 0.000 2.008 21 N HN 0.268 8.447 8.380 -0.335 0.000 0.601 22 F N -2.400 117.721 119.950 0.286 0.000 2.574 22 F HA 0.488 nan 4.527 nan 0.000 0.313 22 F C -1.644 174.101 175.800 -0.091 0.000 1.130 22 F CA -0.626 57.468 58.000 0.157 0.000 0.936 22 F CB 4.151 43.186 39.000 0.058 0.000 1.219 22 F HN 0.053 8.634 8.300 0.467 0.000 0.445 23 L N 3.166 124.178 121.223 -0.350 0.000 2.289 23 L HA 0.581 nan 4.340 nan 0.000 0.285 23 L C -2.204 174.400 176.870 -0.442 0.000 1.049 23 L CA -1.593 52.719 54.840 -0.879 0.000 0.804 23 L CB 2.048 43.133 42.059 -1.623 0.000 1.195 23 L HN 0.660 8.749 8.230 -0.235 0.000 0.428 24 N N 5.586 123.953 118.700 -0.555 0.000 2.269 24 N HA 0.559 nan 4.740 nan 0.000 0.304 24 N C -2.388 172.824 175.510 -0.495 0.000 1.072 24 N CA -1.131 51.615 53.050 -0.505 0.000 0.802 24 N CB 3.786 41.731 38.487 -0.903 0.000 1.348 24 N HN 0.595 8.453 8.380 -0.707 0.098 0.484 25 c N 4.102 122.603 118.600 -0.165 0.000 2.344 25 c HA 0.582 nan 4.570 nan 0.000 0.326 25 c C -2.505 171.684 174.090 0.165 0.000 1.201 25 c CA -1.729 54.589 56.329 -0.019 0.000 1.410 25 c CB 0.932 43.444 42.510 0.005 0.000 2.070 25 c HN 0.841 9.057 8.230 -0.024 0.000 0.445 26 Y N 9.720 130.074 120.300 0.090 0.000 2.356 26 Y HA 0.555 nan 4.550 nan 0.000 0.334 26 Y C -2.265 173.741 175.900 0.177 0.000 0.958 26 Y CA -1.393 56.822 58.100 0.192 0.000 1.196 26 Y CB 1.835 40.483 38.460 0.314 0.000 1.137 26 Y HN 0.412 8.880 8.280 0.313 0.000 0.485 27 V N 3.718 123.500 119.914 -0.220 0.000 2.547 27 V HA 0.754 nan 4.120 nan 0.000 0.299 27 V C -2.058 173.891 176.094 -0.242 0.000 1.040 27 V CA -3.413 58.735 62.300 -0.252 0.000 0.913 27 V CB 0.909 32.531 31.823 -0.336 0.000 0.992 27 V HN 0.278 8.399 8.190 -0.116 0.000 0.449 28 S N 2.625 118.314 115.700 -0.019 0.000 2.727 28 S HA 0.540 nan 4.470 nan 0.000 0.278 28 S C 0.079 174.936 174.600 0.428 0.000 1.186 28 S CA -1.022 57.354 58.200 0.293 0.000 0.836 28 S CB 2.701 65.921 63.200 0.033 0.000 1.186 28 S HN 0.242 8.526 8.310 -0.044 0.000 0.499 29 G N 0.225 109.230 108.800 0.342 0.000 2.341 29 G HA2 -0.427 nan 3.960 nan 0.000 0.292 29 G HA3 -0.427 nan 3.960 nan 0.000 0.292 29 G C -1.117 173.958 174.900 0.291 0.000 1.021 29 G CA 1.225 46.465 45.100 0.234 0.000 0.905 29 G HN 0.046 8.521 8.290 0.309 0.000 0.508 30 F N -4.687 115.317 119.950 0.090 0.000 2.561 30 F HA 0.624 nan 4.527 nan 0.000 0.321 30 F C -2.576 173.375 175.800 0.251 0.000 1.065 30 F CA -3.192 54.846 58.000 0.063 0.000 0.934 30 F CB 2.118 41.017 39.000 -0.170 0.000 1.215 30 F HN -0.912 7.556 8.300 0.311 0.019 0.471 31 H N -0.085 119.150 119.070 0.274 0.000 3.129 31 H HA 0.378 nan 4.556 nan 0.000 0.342 31 H C -2.851 172.722 175.328 0.408 0.000 1.092 31 H CA -1.039 55.180 56.048 0.285 0.000 1.310 31 H CB 3.976 33.791 29.762 0.088 0.000 1.932 31 H HN 0.299 8.864 8.280 0.474 0.000 0.507 32 P HA 0.319 nan 4.420 nan 0.000 0.286 32 P C 0.534 177.965 177.300 0.217 0.000 1.293 32 P CA -0.401 62.829 63.100 0.217 0.000 0.770 32 P CB 1.536 33.343 31.700 0.179 0.000 1.206 33 S N -2.765 112.846 115.700 -0.148 0.000 2.428 33 S HA -0.211 nan 4.470 nan 0.000 0.230 33 S C -0.354 174.249 174.600 0.005 0.000 1.014 33 S CA 1.300 59.278 58.200 -0.371 0.000 0.957 33 S CB -0.119 62.468 63.200 -1.021 0.000 0.784 33 S HN 0.117 8.304 8.310 -0.206 0.000 0.499 34 D N 3.170 123.585 120.400 0.026 0.000 2.472 34 D HA -0.108 nan 4.640 nan 0.000 0.248 34 D C -1.414 174.985 176.300 0.165 0.000 1.174 34 D CA 1.579 55.606 54.000 0.045 0.000 0.883 34 D CB 0.077 40.877 40.800 -0.000 0.000 1.149 34 D HN -0.354 8.012 8.370 -0.006 0.000 0.488 35 I N 1.391 122.031 120.570 0.116 0.000 2.841 35 I HA 0.241 nan 4.170 nan 0.000 0.298 35 I C -2.325 173.779 176.117 -0.023 0.000 1.304 35 I CA -1.529 59.831 61.300 0.099 0.000 1.019 35 I CB 3.716 41.748 38.000 0.053 0.000 1.282 35 I HN -0.303 7.941 8.210 0.056 0.000 0.432 36 E N 7.166 127.325 120.200 -0.069 0.000 2.165 36 E HA 0.393 nan 4.350 nan 0.000 0.266 36 E C -1.986 174.474 176.600 -0.233 0.000 0.889 36 E CA -1.323 54.999 56.400 -0.131 0.000 0.756 36 E CB 2.569 32.217 29.700 -0.086 0.000 1.131 36 E HN 0.344 8.678 8.360 -0.042 0.000 0.411 37 V N 4.227 123.900 119.914 -0.400 0.000 2.540 37 V HA 0.506 nan 4.120 nan 0.000 0.302 37 V C -1.304 174.514 176.094 -0.461 0.000 1.035 37 V CA -1.493 60.472 62.300 -0.559 0.000 0.873 37 V CB 1.721 32.834 31.823 -1.183 0.000 0.992 37 V HN 0.423 8.375 8.190 -0.397 0.000 0.428 38 D N 5.407 125.632 120.400 -0.292 0.000 2.896 38 D HA 0.369 nan 4.640 nan 0.000 0.241 38 D C -1.778 174.447 176.300 -0.125 0.000 1.188 38 D CA -0.747 53.143 54.000 -0.182 0.000 0.879 38 D CB 4.269 44.999 40.800 -0.116 0.000 1.553 38 D HN 0.488 8.615 8.370 -0.259 0.088 0.515 39 L N 2.090 123.259 121.223 -0.090 0.000 2.289 39 L HA 0.704 nan 4.340 nan 0.000 0.285 39 L C -1.243 175.627 176.870 -0.001 0.000 1.049 39 L CA -0.548 54.261 54.840 -0.051 0.000 0.804 39 L CB 1.193 43.213 42.059 -0.066 0.000 1.195 39 L HN 0.546 8.722 8.230 -0.090 0.000 0.428 40 L N 1.719 122.966 121.223 0.040 0.000 2.346 40 L HA 0.714 nan 4.340 nan 0.000 0.274 40 L C -1.751 175.180 176.870 0.102 0.000 1.007 40 L CA -1.435 53.437 54.840 0.054 0.000 0.818 40 L CB 2.349 44.423 42.059 0.025 0.000 1.284 40 L HN 0.899 9.156 8.230 0.045 0.000 0.424 41 K N 2.034 122.445 120.400 0.017 0.000 2.572 41 K HA 0.204 nan 4.320 nan 0.000 0.244 41 K C -0.681 175.832 176.600 -0.145 0.000 0.965 41 K CA -0.905 55.290 56.287 -0.153 0.000 0.943 41 K CB 1.213 33.683 32.500 -0.051 0.000 1.154 41 K HN 0.838 8.988 8.250 0.013 0.108 0.447 42 N N 8.435 127.031 118.700 -0.173 0.000 2.738 42 N HA -0.385 nan 4.740 nan 0.000 0.249 42 N C -0.332 175.147 175.510 -0.053 0.000 1.047 42 N CA 1.226 54.215 53.050 -0.102 0.000 0.707 42 N CB -1.931 36.495 38.487 -0.101 0.000 0.937 42 N HN 1.194 9.440 8.380 -0.224 0.000 0.545 43 G N -5.845 102.934 108.800 -0.035 0.000 2.347 43 G HA2 -0.572 nan 3.960 nan 0.000 0.247 43 G HA3 -0.572 nan 3.960 nan 0.000 0.247 43 G C -0.325 174.565 174.900 -0.016 0.000 1.037 43 G CA 0.257 45.346 45.100 -0.019 0.000 0.622 43 G HN 0.446 8.716 8.290 -0.034 0.000 0.521 44 E N 1.687 121.876 120.200 -0.020 0.000 2.360 44 E HA -0.052 nan 4.350 nan 0.000 0.269 44 E C -0.732 175.867 176.600 -0.003 0.000 1.022 44 E CA -0.484 55.910 56.400 -0.011 0.000 0.887 44 E CB 1.064 30.759 29.700 -0.010 0.000 0.990 44 E HN -0.432 7.720 8.360 -0.031 0.189 0.426 45 R N 5.846 126.344 120.500 -0.004 0.000 2.288 45 R HA 0.138 nan 4.340 nan 0.000 0.330 45 R C -0.141 176.161 176.300 0.004 0.000 1.069 45 R CA -0.051 56.045 56.100 -0.005 0.000 0.941 45 R CB 0.052 30.344 30.300 -0.014 0.000 0.998 45 R HN 0.252 8.518 8.270 -0.006 0.000 0.452 46 I N 9.157 129.736 120.570 0.014 0.000 2.752 46 I HA -0.250 nan 4.170 nan 0.000 0.287 46 I C -0.532 175.588 176.117 0.004 0.000 1.188 46 I CA 1.602 62.915 61.300 0.022 0.000 1.427 46 I CB 0.668 38.691 38.000 0.038 0.000 1.365 46 I HN 0.326 8.546 8.210 0.017 0.000 0.585 47 E N 4.301 124.504 120.200 0.006 0.000 2.281 47 E HA 0.189 nan 4.350 nan 0.000 0.257 47 E C -1.103 175.492 176.600 -0.007 0.000 0.971 47 E CA -1.539 54.861 56.400 -0.000 0.000 0.839 47 E CB 1.304 31.005 29.700 0.002 0.000 1.238 47 E HN -0.096 8.271 8.360 0.012 0.000 0.412 48 K N -2.600 117.794 120.400 -0.009 0.000 3.619 48 K HA -0.305 nan 4.320 nan 0.000 0.275 48 K C -1.771 174.798 176.600 -0.052 0.000 0.993 48 K CA -0.017 56.256 56.287 -0.024 0.000 0.787 48 K CB -1.545 30.944 32.500 -0.019 0.000 1.431 48 K HN 0.232 8.480 8.250 -0.003 0.000 0.451 49 V N -1.770 118.118 119.914 -0.045 0.000 2.448 49 V HA 0.319 nan 4.120 nan 0.000 0.295 49 V C -0.245 175.784 176.094 -0.109 0.000 1.025 49 V CA -1.265 60.985 62.300 -0.082 0.000 0.859 49 V CB 1.360 33.186 31.823 0.006 0.000 0.988 49 V HN -0.333 7.850 8.190 -0.010 0.000 0.431 50 E N 6.454 126.427 120.200 -0.378 0.000 2.292 50 E HA 0.357 nan 4.350 nan 0.000 0.258 50 E C -2.026 174.385 176.600 -0.315 0.000 1.115 50 E CA -0.788 55.347 56.400 -0.440 0.000 0.929 50 E CB 2.605 31.941 29.700 -0.607 0.000 1.161 50 E HN 0.320 8.334 8.360 -0.577 0.000 0.453 51 H N -4.159 114.821 119.070 -0.151 0.000 3.094 51 H HA 0.367 nan 4.556 nan 0.000 0.346 51 H C -1.169 174.112 175.328 -0.077 0.000 1.238 51 H CA -1.720 54.193 56.048 -0.225 0.000 1.209 51 H CB 1.780 30.974 29.762 -0.946 0.000 1.911 51 H HN -0.007 7.938 8.280 -0.558 0.000 0.540 52 S N 1.636 117.387 115.700 0.085 0.000 2.598 52 S HA -0.142 nan 4.470 nan 0.000 0.256 52 S C -0.295 174.367 174.600 0.103 0.000 1.350 52 S CA -0.089 58.151 58.200 0.066 0.000 0.984 52 S CB 0.605 63.857 63.200 0.087 0.000 0.930 52 S HN 0.236 8.599 8.310 0.088 0.000 0.577 53 D N -0.063 120.363 120.400 0.044 0.000 2.341 53 D HA 0.061 nan 4.640 nan 0.000 0.245 53 D C -0.451 175.845 176.300 -0.007 0.000 1.106 53 D CA 0.323 54.343 54.000 0.033 0.000 0.905 53 D CB 0.665 41.466 40.800 0.001 0.000 1.202 53 D HN -0.010 8.376 8.370 0.026 0.000 0.426 54 L N 2.967 124.178 121.223 -0.020 0.000 2.490 54 L HA 0.070 nan 4.340 nan 0.000 0.274 54 L C -1.312 175.487 176.870 -0.118 0.000 1.201 54 L CA 0.970 55.763 54.840 -0.078 0.000 0.869 54 L CB 0.858 42.858 42.059 -0.098 0.000 1.123 54 L HN -0.009 8.226 8.230 0.009 0.000 0.484 55 S N 4.157 119.709 115.700 -0.247 0.000 2.643 55 S HA 0.308 nan 4.470 nan 0.000 0.270 55 S C -2.399 171.940 174.600 -0.434 0.000 1.166 55 S CA -0.867 57.089 58.200 -0.407 0.000 0.815 55 S CB 1.464 64.333 63.200 -0.552 0.000 1.139 55 S HN -0.085 8.052 8.310 -0.289 0.000 0.472 56 F N -3.927 115.882 119.950 -0.236 0.000 2.726 56 F HA 0.921 nan 4.527 nan 0.000 0.324 56 F C -1.853 174.036 175.800 0.148 0.000 1.140 56 F CA -1.920 56.013 58.000 -0.113 0.000 0.964 56 F CB 3.089 41.924 39.000 -0.275 0.000 1.399 56 F HN -0.040 7.672 8.300 -0.981 0.000 0.491 57 S N -2.008 113.923 115.700 0.385 0.000 2.739 57 S HA 0.371 nan 4.470 nan 0.000 0.306 57 S C 0.708 175.310 174.600 0.002 0.000 1.115 57 S CA -1.858 56.451 58.200 0.181 0.000 0.985 57 S CB 2.301 65.580 63.200 0.131 0.000 1.133 57 S HN 0.407 8.922 8.310 0.342 0.000 0.541 58 K N 0.331 120.657 120.400 -0.123 0.000 2.189 58 K HA -0.317 nan 4.320 nan 0.000 0.207 58 K C -0.015 176.280 176.600 -0.507 0.000 1.046 58 K CA 2.880 58.983 56.287 -0.307 0.000 0.928 58 K CB -0.191 32.191 32.500 -0.195 0.000 0.720 58 K HN 0.502 8.709 8.250 -0.072 0.000 0.458 59 D N -4.383 115.834 120.400 -0.304 0.000 2.395 59 D HA -0.055 nan 4.640 nan 0.000 0.226 59 D C -0.473 175.738 176.300 -0.148 0.000 1.146 59 D CA -1.088 52.764 54.000 -0.246 0.000 0.830 59 D CB -1.932 38.828 40.800 -0.066 0.000 0.958 59 D HN -0.272 7.966 8.370 -0.162 0.035 0.501 60 W N -5.168 116.083 121.300 -0.082 0.000 2.323 60 W HA -0.473 nan 4.660 nan 0.000 0.261 60 W C -0.924 175.360 176.519 -0.392 0.000 1.029 60 W CA 0.831 57.998 57.345 -0.298 0.000 0.499 60 W CB -2.721 26.534 29.460 -0.342 0.000 2.045 60 W HN 0.125 7.711 8.180 -0.676 0.189 1.374 61 S N -1.964 113.704 115.700 -0.053 0.000 2.592 61 S HA 0.291 nan 4.470 nan 0.000 0.271 61 S C -0.236 174.179 174.600 -0.308 0.000 1.326 61 S CA -0.382 57.710 58.200 -0.179 0.000 1.024 61 S CB 1.289 64.490 63.200 0.002 0.000 0.921 61 S HN -0.709 7.805 8.310 -0.002 -0.204 0.527 62 F N 0.534 120.300 119.950 -0.306 0.000 2.368 62 F HA 0.686 nan 4.527 nan 0.000 0.315 62 F C -0.757 174.884 175.800 -0.265 0.000 1.145 62 F CA -0.132 57.580 58.000 -0.480 0.000 1.095 62 F CB 1.613 40.000 39.000 -1.020 0.000 1.286 62 F HN 0.190 8.052 8.300 -0.729 0.000 0.530 63 Y N -6.288 114.128 120.300 0.195 0.000 2.480 63 Y HA 0.701 nan 4.550 nan 0.000 0.329 63 Y C -2.889 173.146 175.900 0.224 0.000 1.127 63 Y CA -1.584 56.675 58.100 0.266 0.000 1.037 63 Y CB 2.004 40.514 38.460 0.083 0.000 1.320 63 Y HN 0.270 8.449 8.280 -0.169 0.000 0.446 64 L N 0.364 121.776 121.223 0.314 0.000 2.359 64 L HA 0.829 nan 4.340 nan 0.000 0.256 64 L C -2.649 174.327 176.870 0.177 0.000 1.026 64 L CA -1.537 53.417 54.840 0.191 0.000 0.828 64 L CB 5.240 47.389 42.059 0.150 0.000 1.406 64 L HN 0.637 9.023 8.230 0.261 0.000 0.413 65 L N -0.400 120.907 121.223 0.141 0.000 2.404 65 L HA 0.598 nan 4.340 nan 0.000 0.272 65 L C -2.274 174.663 176.870 0.113 0.000 0.980 65 L CA -1.059 53.914 54.840 0.221 0.000 0.836 65 L CB 3.122 45.337 42.059 0.259 0.000 1.238 65 L HN 0.161 8.426 8.230 0.057 0.000 0.408 66 Y N 6.190 126.629 120.300 0.233 0.000 2.387 66 Y HA 0.721 nan 4.550 nan 0.000 0.330 66 Y C -1.383 174.672 175.900 0.258 0.000 1.133 66 Y CA -0.881 57.357 58.100 0.229 0.000 1.152 66 Y CB 2.666 41.170 38.460 0.073 0.000 1.215 66 Y HN 0.672 9.214 8.280 0.437 0.000 0.466 67 Y N -2.809 117.548 120.300 0.095 0.000 2.662 67 Y HA 0.605 nan 4.550 nan 0.000 0.334 67 Y C -2.912 173.010 175.900 0.037 0.000 1.185 67 Y CA -1.545 56.554 58.100 -0.002 0.000 1.074 67 Y CB 1.754 40.197 38.460 -0.028 0.000 1.330 67 Y HN 0.518 8.812 8.280 0.022 0.000 0.458 68 T N -0.452 114.108 114.554 0.010 0.000 2.787 68 T HA 0.344 nan 4.350 nan 0.000 0.297 68 T C -2.588 172.148 174.700 0.060 0.000 1.221 68 T CA -1.870 60.205 62.100 -0.042 0.000 1.006 68 T CB 3.183 71.985 68.868 -0.110 0.000 1.328 68 T HN 0.165 8.437 8.240 0.053 0.000 0.509 69 E N 2.627 122.797 120.200 -0.051 0.000 2.266 69 E HA 0.529 nan 4.350 nan 0.000 0.277 69 E C -1.336 175.224 176.600 -0.068 0.000 1.018 69 E CA -1.261 54.947 56.400 -0.320 0.000 0.840 69 E CB 1.296 30.784 29.700 -0.353 0.000 1.082 69 E HN 0.334 8.674 8.360 -0.033 0.000 0.395 70 F N 1.874 121.582 119.950 -0.403 0.000 2.713 70 F HA 0.483 nan 4.527 nan 0.000 0.311 70 F C -2.408 173.257 175.800 -0.224 0.000 1.141 70 F CA -1.713 56.115 58.000 -0.287 0.000 0.939 70 F CB 2.882 41.629 39.000 -0.422 0.000 1.325 70 F HN 0.040 8.315 8.300 -0.041 0.000 0.453 71 T N 3.010 117.311 114.554 -0.422 0.000 2.892 71 T HA 0.456 nan 4.350 nan 0.000 0.311 71 T C -1.698 172.787 174.700 -0.357 0.000 1.033 71 T CA -2.089 59.738 62.100 -0.455 0.000 0.991 71 T CB 0.365 69.124 68.868 -0.182 0.000 0.981 71 T HN 0.515 8.701 8.240 -0.090 0.000 0.457 72 P HA -0.023 nan 4.420 nan 0.000 0.268 72 P C -1.344 175.999 177.300 0.071 0.000 1.208 72 P CA 0.120 63.179 63.100 -0.068 0.000 0.777 72 P CB 0.718 32.410 31.700 -0.012 0.000 0.875 73 T N 0.109 114.773 114.554 0.183 0.000 2.889 73 T HA 0.145 nan 4.350 nan 0.000 0.315 73 T C -0.276 174.494 174.700 0.116 0.000 1.291 73 T CA -0.243 61.925 62.100 0.113 0.000 1.028 73 T CB 3.677 72.602 68.868 0.095 0.000 1.235 73 T HN -0.081 8.345 8.240 0.310 0.000 0.491 74 E N 1.805 122.045 120.200 0.067 0.000 2.268 74 E HA -0.237 nan 4.350 nan 0.000 0.195 74 E C 0.508 177.133 176.600 0.042 0.000 0.995 74 E CA 2.464 58.894 56.400 0.048 0.000 0.836 74 E CB -0.025 29.691 29.700 0.026 0.000 0.763 74 E HN 0.521 8.912 8.360 0.051 0.000 0.491 75 K N -2.849 117.575 120.400 0.040 0.000 2.168 75 K HA -0.053 nan 4.320 nan 0.000 0.201 75 K C -0.475 176.133 176.600 0.013 0.000 1.049 75 K CA 0.587 56.887 56.287 0.022 0.000 0.974 75 K CB 0.081 32.588 32.500 0.012 0.000 0.792 75 K HN -0.288 7.944 8.250 0.047 0.046 0.463 76 D N 1.341 121.754 120.400 0.022 0.000 2.455 76 D HA -0.078 nan 4.640 nan 0.000 0.241 76 D C -1.538 174.733 176.300 -0.048 0.000 1.138 76 D CA 1.023 54.988 54.000 -0.057 0.000 0.877 76 D CB 0.678 41.443 40.800 -0.057 0.000 1.187 76 D HN -0.456 7.946 8.370 0.053 0.000 0.451 77 E N 3.069 123.171 120.200 -0.163 0.000 2.176 77 E HA 0.316 nan 4.350 nan 0.000 0.267 77 E C -1.742 174.772 176.600 -0.144 0.000 0.893 77 E CA -1.156 55.220 56.400 -0.041 0.000 0.761 77 E CB 2.284 31.983 29.700 -0.002 0.000 1.133 77 E HN 0.085 8.481 8.360 -0.219 -0.168 0.409 78 Y N 3.505 123.956 120.300 0.253 0.000 2.446 78 Y HA 0.625 nan 4.550 nan 0.000 0.338 78 Y C -1.322 174.680 175.900 0.170 0.000 1.055 78 Y CA -1.754 56.459 58.100 0.190 0.000 1.101 78 Y CB 3.322 41.886 38.460 0.174 0.000 1.221 78 Y HN 0.338 8.931 8.280 0.522 0.000 0.460 79 A N 0.132 123.097 122.820 0.242 0.000 2.602 79 A HA 0.688 nan 4.320 nan 0.000 0.290 79 A C -2.918 174.709 177.584 0.072 0.000 1.114 79 A CA -1.319 50.809 52.037 0.152 0.000 0.683 79 A CB 3.688 22.750 19.000 0.104 0.000 1.281 79 A HN 0.331 8.617 8.150 0.226 0.000 0.416 80 c N -0.177 118.449 118.600 0.044 0.000 2.417 80 c HA 0.850 nan 4.570 nan 0.000 0.324 80 c C -1.700 172.376 174.090 -0.023 0.000 1.240 80 c CA -2.173 54.150 56.329 -0.011 0.000 1.632 80 c CB 2.209 44.711 42.510 -0.014 0.000 2.241 80 c HN 0.568 8.730 8.230 0.066 0.109 0.499 81 R N 7.083 127.547 120.500 -0.060 0.000 2.439 81 R HA 0.777 nan 4.340 nan 0.000 0.310 81 R C -2.443 173.796 176.300 -0.102 0.000 0.955 81 R CA -1.041 55.023 56.100 -0.060 0.000 0.853 81 R CB 2.934 33.204 30.300 -0.049 0.000 1.171 81 R HN 0.910 9.022 8.270 -0.087 0.106 0.449 82 V N 6.963 126.824 119.914 -0.089 0.000 2.604 82 V HA 0.545 nan 4.120 nan 0.000 0.305 82 V C -2.269 173.782 176.094 -0.071 0.000 1.043 82 V CA -1.449 60.780 62.300 -0.117 0.000 0.888 82 V CB 3.328 35.069 31.823 -0.137 0.000 0.995 82 V HN 0.881 9.035 8.190 -0.061 0.000 0.429 83 N N 5.592 124.254 118.700 -0.064 0.000 2.295 83 N HA 0.498 nan 4.740 nan 0.000 0.293 83 N C -2.768 172.780 175.510 0.063 0.000 1.040 83 N CA -1.250 51.796 53.050 -0.007 0.000 0.840 83 N CB 3.255 41.730 38.487 -0.020 0.000 1.468 83 N HN 0.515 8.732 8.380 -0.096 0.105 0.478 84 H N 2.084 121.130 119.070 -0.040 0.000 3.016 84 H HA 0.236 nan 4.556 nan 0.000 0.362 84 H C -0.584 174.753 175.328 0.014 0.000 1.233 84 H CA -0.776 55.266 56.048 -0.010 0.000 1.124 84 H CB 3.648 33.407 29.762 -0.004 0.000 1.850 84 H HN 0.113 8.460 8.280 0.111 0.000 0.549 85 V N 3.310 122.949 119.914 -0.459 0.000 2.469 85 V HA -0.250 nan 4.120 nan 0.000 0.251 85 V C 0.567 176.595 176.094 -0.111 0.000 1.064 85 V CA 3.030 65.162 62.300 -0.279 0.000 1.066 85 V CB 0.027 31.659 31.823 -0.320 0.000 0.667 85 V HN 0.740 8.369 8.190 -0.936 0.000 0.461 86 T N -4.533 110.024 114.554 0.006 0.000 3.113 86 T HA -0.148 nan 4.350 nan 0.000 0.263 86 T C 0.527 175.306 174.700 0.132 0.000 1.143 86 T CA 1.427 63.625 62.100 0.163 0.000 1.090 86 T CB -0.067 68.995 68.868 0.324 0.000 0.922 86 T HN -0.371 7.790 8.240 -0.099 0.019 0.521 87 L N 1.885 123.179 121.223 0.119 0.000 2.292 87 L HA 0.185 nan 4.340 nan 0.000 0.284 87 L C 0.819 177.712 176.870 0.040 0.000 1.065 87 L CA -0.220 54.666 54.840 0.077 0.000 0.806 87 L CB 0.937 43.041 42.059 0.075 0.000 1.175 87 L HN -0.247 7.861 8.230 0.130 0.200 0.431 88 S N 4.556 120.276 115.700 0.032 0.000 2.383 88 S HA -0.219 nan 4.470 nan 0.000 0.227 88 S C -0.185 174.423 174.600 0.014 0.000 1.026 88 S CA 1.440 59.652 58.200 0.020 0.000 0.981 88 S CB 0.588 63.799 63.200 0.019 0.000 0.818 88 S HN 0.612 8.945 8.310 0.037 0.000 0.472 89 Q N -0.585 119.224 119.800 0.016 0.000 2.426 89 Q HA 0.429 nan 4.340 nan 0.000 0.278 89 Q C -2.936 173.070 176.000 0.009 0.000 1.007 89 Q CA -3.019 52.790 55.803 0.009 0.000 0.850 89 Q CB 0.936 29.678 28.738 0.007 0.000 1.427 89 Q HN -0.323 7.945 8.270 0.021 0.014 0.391 90 P HA -0.207 nan 4.420 nan 0.000 0.259 90 P C -1.922 175.376 177.300 -0.003 0.000 1.163 90 P CA 0.378 63.475 63.100 -0.005 0.000 0.760 90 P CB 0.360 32.051 31.700 -0.015 0.000 0.762 91 K N 4.868 125.265 120.400 -0.005 0.000 2.156 91 K HA 0.261 nan 4.320 nan 0.000 0.271 91 K C -1.291 175.306 176.600 -0.005 0.000 0.995 91 K CA -0.788 55.499 56.287 -0.001 0.000 0.890 91 K CB 2.113 34.615 32.500 0.002 0.000 1.073 91 K HN 0.337 8.581 8.250 -0.010 0.000 0.454 92 I N 2.719 123.293 120.570 0.006 0.000 2.465 92 I HA 0.561 nan 4.170 nan 0.000 0.291 92 I C -1.206 174.929 176.117 0.029 0.000 1.014 92 I CA -1.270 60.037 61.300 0.012 0.000 1.093 92 I CB 2.139 40.147 38.000 0.013 0.000 1.267 92 I HN 0.143 8.360 8.210 0.011 0.000 0.431 93 V N 6.876 126.816 119.914 0.043 0.000 2.577 93 V HA 0.546 nan 4.120 nan 0.000 0.303 93 V C -2.278 173.876 176.094 0.100 0.000 1.042 93 V CA -2.062 60.279 62.300 0.068 0.000 0.872 93 V CB 3.220 35.088 31.823 0.075 0.000 0.998 93 V HN 0.608 8.820 8.190 0.036 0.000 0.423 94 K N 5.369 125.837 120.400 0.114 0.000 2.098 94 K HA 0.324 nan 4.320 nan 0.000 0.261 94 K C -1.187 175.560 176.600 0.245 0.000 0.987 94 K CA -1.307 55.080 56.287 0.167 0.000 0.916 94 K CB 1.210 33.788 32.500 0.130 0.000 1.039 94 K HN -0.026 8.279 8.250 0.091 0.000 0.455 95 W N 3.466 124.825 121.300 0.099 0.000 2.251 95 W HA -0.217 nan 4.660 nan 0.000 0.327 95 W C -0.930 175.663 176.519 0.123 0.000 1.361 95 W CA 1.207 58.620 57.345 0.114 0.000 1.234 95 W CB 0.513 30.050 29.460 0.129 0.000 1.212 95 W HN 0.216 8.557 8.180 0.458 0.115 0.557 96 D N 7.365 127.541 120.400 -0.372 0.000 2.471 96 D HA 0.147 nan 4.640 nan 0.000 0.245 96 D C 0.308 176.136 176.300 -0.785 0.000 1.116 96 D CA -1.989 51.720 54.000 -0.485 0.000 0.853 96 D CB 1.245 41.955 40.800 -0.149 0.000 1.123 96 D HN -0.089 8.259 8.370 -0.038 0.000 0.540 97 R N 3.936 123.756 120.500 -1.133 0.000 2.303 97 R HA -0.240 nan 4.340 nan 0.000 0.225 97 R C 0.552 176.763 176.300 -0.148 0.000 1.114 97 R CA 2.286 57.966 56.100 -0.700 0.000 1.007 97 R CB -0.587 29.346 30.300 -0.611 0.000 0.861 97 R HN 0.540 8.142 8.270 -1.113 0.000 0.471 98 D N -0.830 119.481 120.400 -0.149 0.000 2.339 98 D HA 0.037 nan 4.640 nan 0.000 0.217 98 D C -0.140 176.165 176.300 0.009 0.000 1.050 98 D CA 1.169 55.144 54.000 -0.042 0.000 0.856 98 D CB 0.970 41.739 40.800 -0.053 0.000 0.922 98 D HN -0.105 8.379 8.370 -0.236 -0.256 0.518 99 M N 0.000 119.622 119.600 0.038 0.000 2.572 99 M HA 0.000 nan 4.480 nan 0.000 0.227 99 M CA 0.000 55.347 55.300 0.078 0.000 0.988 99 M CB 0.000 32.639 32.600 0.064 0.000 1.302 99 M HN 0.000 8.125 8.290 0.006 0.168 0.411