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 1oqd_1_B DATA FIRST_RESID 1 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 T N -1.012 113.545 114.554 0.004 0.000 2.901 2 T HA 0.724 5.074 4.350 -0.001 0.000 0.293 2 T C -1.077 173.632 174.700 0.014 0.000 1.084 2 T CA -0.601 61.505 62.100 0.010 0.000 1.008 2 T CB 2.495 71.374 68.868 0.019 0.000 1.170 2 T HN 0.233 nan 8.240 nan 0.000 0.509 3 Q N 1.386 121.200 119.800 0.024 0.000 2.400 3 Q HA 0.373 4.713 4.340 -0.001 0.000 0.255 3 Q C -1.132 174.912 176.000 0.073 0.000 1.008 3 Q CA -0.894 54.929 55.803 0.033 0.000 0.841 3 Q CB 1.018 29.774 28.738 0.032 0.000 1.220 3 Q HN 0.558 nan 8.270 nan 0.000 0.474 4 D N 2.020 122.464 120.400 0.073 0.000 2.399 4 D HA 0.240 4.880 4.640 -0.001 0.000 0.241 4 D C -0.250 176.139 176.300 0.149 0.000 1.133 4 D CA 0.066 54.132 54.000 0.109 0.000 0.890 4 D CB 0.687 41.550 40.800 0.105 0.000 1.201 4 D HN 0.611 nan 8.370 nan 0.000 0.432 5 C N 0.538 119.927 119.300 0.148 0.000 3.284 5 C HA 0.783 5.242 4.460 -0.001 0.000 0.338 5 C C -1.106 173.816 174.990 -0.113 0.000 1.237 5 C CA -1.176 57.909 59.018 0.113 0.000 1.276 5 C CB 0.092 27.986 27.740 0.256 0.000 1.601 5 C HN 0.663 nan 8.230 nan 0.000 0.494 6 L N 1.447 122.492 121.223 -0.296 0.000 2.470 6 L HA 0.683 5.023 4.340 -0.001 0.000 0.268 6 L C -0.904 175.586 176.870 -0.635 0.000 0.964 6 L CA -0.020 54.496 54.840 -0.540 0.000 0.839 6 L CB 1.849 43.700 42.059 -0.348 0.000 1.276 6 L HN 0.991 nan 8.230 nan 0.000 0.403 7 Q N 3.479 122.775 119.800 -0.840 0.000 2.353 7 Q HA 0.583 4.922 4.340 -0.001 0.000 0.268 7 Q C -1.820 173.974 176.000 -0.343 0.000 1.045 7 Q CA -0.801 54.698 55.803 -0.507 0.000 0.811 7 Q CB 2.116 30.684 28.738 -0.283 0.000 1.305 7 Q HN 0.555 nan 8.270 nan 0.000 0.447 8 L N 3.691 124.726 121.223 -0.313 0.000 2.334 8 L HA 0.608 4.947 4.340 -0.001 0.000 0.273 8 L C -0.631 176.257 176.870 0.030 0.000 1.013 8 L CA -0.495 54.221 54.840 -0.206 0.000 0.816 8 L CB 1.835 43.577 42.059 -0.527 0.000 1.278 8 L HN 0.698 nan 8.230 nan 0.000 0.431 9 I N 0.973 121.716 120.570 0.289 0.000 2.730 9 I HA 0.577 4.747 4.170 -0.001 0.000 0.298 9 I C -0.085 176.384 176.117 0.586 0.000 1.089 9 I CA -0.950 60.612 61.300 0.437 0.000 1.041 9 I CB 2.163 40.324 38.000 0.269 0.000 1.235 9 I HN 0.723 nan 8.210 nan 0.000 0.423 10 A N 3.345 126.470 122.820 0.508 0.000 2.531 10 A HA 0.080 4.399 4.320 -0.001 0.000 0.236 10 A C -0.400 177.255 177.584 0.119 0.000 1.062 10 A CA 0.225 52.375 52.037 0.189 0.000 0.760 10 A CB -0.019 19.006 19.000 0.041 0.000 0.995 10 A HN 0.658 nan 8.150 nan 0.000 0.501 11 D N 1.584 122.002 120.400 0.030 0.000 2.473 11 D HA 0.281 4.920 4.640 -0.001 0.000 0.226 11 D C 1.260 177.555 176.300 -0.008 0.000 1.089 11 D CA 0.332 54.351 54.000 0.032 0.000 0.883 11 D CB 0.460 41.282 40.800 0.036 0.000 1.029 11 D HN 0.403 nan 8.370 nan 0.000 0.517 12 S N 2.447 118.150 115.700 0.006 0.000 2.537 12 S HA -0.127 4.343 4.470 -0.001 0.000 0.240 12 S C 1.054 175.650 174.600 -0.007 0.000 0.981 12 S CA 0.570 58.766 58.200 -0.007 0.000 0.948 12 S CB -0.158 63.046 63.200 0.007 0.000 0.759 12 S HN 0.586 nan 8.310 nan 0.000 0.531 13 E N 1.457 121.657 120.200 -0.000 0.000 2.463 13 E HA 0.091 4.441 4.350 -0.001 0.000 0.193 13 E C 0.309 176.905 176.600 -0.007 0.000 1.041 13 E CA 0.336 56.736 56.400 -0.000 0.000 0.879 13 E CB 0.515 30.221 29.700 0.009 0.000 0.997 13 E HN 0.758 nan 8.360 nan 0.000 0.478 14 T N -1.579 112.965 114.554 -0.018 0.000 2.903 14 T HA 0.468 4.818 4.350 -0.001 0.000 0.299 14 T C -2.948 171.730 174.700 -0.037 0.000 1.093 14 T CA -2.404 59.682 62.100 -0.023 0.000 1.002 14 T CB 2.144 70.999 68.868 -0.022 0.000 1.127 14 T HN -0.310 nan 8.240 nan 0.000 0.488 15 P HA 0.229 nan 4.420 nan 0.000 0.269 15 P C 0.173 177.444 177.300 -0.048 0.000 1.215 15 P CA -0.236 62.843 63.100 -0.035 0.000 0.780 15 P CB 0.194 31.881 31.700 -0.022 0.000 0.898 16 T N -0.053 114.469 114.554 -0.053 0.000 2.916 16 T HA 0.293 4.643 4.350 -0.001 0.000 0.303 16 T C 0.468 175.158 174.700 -0.016 0.000 1.025 16 T CA -0.524 61.538 62.100 -0.064 0.000 1.142 16 T CB -0.177 68.650 68.868 -0.069 0.000 0.947 16 T HN 0.149 nan 8.240 nan 0.000 0.544 17 I N 2.511 123.089 120.570 0.013 0.000 2.471 17 I HA 0.156 4.326 4.170 -0.001 0.000 0.286 17 I C 0.565 176.772 176.117 0.150 0.000 1.079 17 I CA -0.318 61.020 61.300 0.062 0.000 1.398 17 I CB 0.884 38.912 38.000 0.047 0.000 1.403 17 I HN 0.604 nan 8.210 nan 0.000 0.530 18 Q N 6.638 126.502 119.800 0.107 0.000 2.256 18 Q HA 0.577 4.917 4.340 -0.001 0.000 0.257 18 Q C -0.918 175.172 176.000 0.149 0.000 0.936 18 Q CA -0.438 55.445 55.803 0.133 0.000 0.903 18 Q CB 1.646 30.426 28.738 0.069 0.000 1.263 18 Q HN 0.486 nan 8.270 nan 0.000 0.440 19 K N 0.785 121.323 120.400 0.230 0.000 2.600 19 K HA 0.429 4.749 4.320 -0.001 0.000 0.262 19 K C -0.362 176.396 176.600 0.263 0.000 0.935 19 K CA 0.182 56.582 56.287 0.188 0.000 0.866 19 K CB 0.835 33.391 32.500 0.092 0.000 1.354 19 K HN 0.652 nan 8.250 nan 0.000 0.419 20 G N 2.947 111.849 108.800 0.169 0.000 2.379 20 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.297 20 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.297 20 G C 0.261 175.342 174.900 0.301 0.000 1.004 20 G CA 1.712 46.926 45.100 0.189 0.000 0.921 20 G HN 2.112 nan 8.290 nan 0.000 0.511 21 S N -4.038 111.786 115.700 0.207 0.000 3.561 21 S HA -0.276 4.193 4.470 -0.001 0.000 0.318 21 S C 0.199 174.845 174.600 0.076 0.000 1.181 21 S CA 1.751 60.025 58.200 0.123 0.000 0.916 21 S CB -2.238 61.004 63.200 0.069 0.000 0.966 21 S HN 1.732 nan 8.310 nan 0.000 0.550 22 Y N 0.528 120.846 120.300 0.030 0.000 2.524 22 Y HA 0.671 5.221 4.550 -0.000 0.000 0.344 22 Y C 0.784 176.614 175.900 -0.116 0.000 1.012 22 Y CA -0.586 57.459 58.100 -0.092 0.000 1.068 22 Y CB 2.241 40.622 38.460 -0.132 0.000 1.249 22 Y HN 0.256 nan 8.280 nan 0.000 0.468 23 T N 3.838 118.290 114.554 -0.171 0.000 2.779 23 T HA 0.528 4.878 4.350 -0.001 0.000 0.280 23 T C -1.227 173.261 174.700 -0.354 0.000 0.987 23 T CA -0.486 61.537 62.100 -0.129 0.000 0.966 23 T CB 0.045 68.850 68.868 -0.105 0.000 0.933 23 T HN 0.204 nan 8.240 nan 0.000 0.442 24 F N 1.774 121.695 119.950 -0.049 0.000 2.467 24 F HA 0.460 4.986 4.527 -0.001 0.000 0.336 24 F C 0.294 175.935 175.800 -0.265 0.000 1.123 24 F CA -1.167 56.764 58.000 -0.115 0.000 0.964 24 F CB 1.165 40.120 39.000 -0.074 0.000 1.136 24 F HN 0.200 nan 8.300 nan 0.000 0.447 25 V N 4.823 124.541 119.914 -0.327 0.000 2.655 25 V HA 0.113 4.233 4.120 -0.001 0.000 0.300 25 V C -2.117 173.455 176.094 -0.870 0.000 1.044 25 V CA -1.319 60.556 62.300 -0.708 0.000 1.095 25 V CB 0.488 31.564 31.823 -1.245 0.000 0.952 25 V HN 0.485 nan 8.190 nan 0.000 0.485 26 P HA 0.197 nan 4.420 nan 0.000 0.284 26 P C -0.917 176.176 177.300 -0.344 0.000 1.343 26 P CA -0.201 62.688 63.100 -0.352 0.000 0.826 26 P CB 0.219 31.812 31.700 -0.179 0.000 0.956 27 W N 4.066 125.397 121.300 0.051 0.000 2.283 27 W HA 0.548 5.207 4.660 -0.000 0.000 0.341 27 W C -0.150 176.397 176.519 0.046 0.000 1.206 27 W CA -0.737 56.644 57.345 0.062 0.000 1.294 27 W CB 0.701 30.215 29.460 0.091 0.000 1.154 27 W HN 0.158 nan 8.180 nan 0.000 0.613 28 L N 2.661 124.109 121.223 0.375 0.000 2.422 28 L HA 0.471 4.811 4.340 -0.001 0.000 0.264 28 L C -1.044 175.927 176.870 0.169 0.000 0.984 28 L CA -1.091 53.874 54.840 0.207 0.000 0.819 28 L CB 1.565 43.720 42.059 0.161 0.000 1.330 28 L HN 0.342 nan 8.230 nan 0.000 0.410 29 L N 2.708 123.990 121.223 0.099 0.000 2.462 29 L HA 0.241 4.581 4.340 -0.001 0.000 0.272 29 L C 1.056 177.965 176.870 0.064 0.000 1.166 29 L CA 1.134 56.000 54.840 0.043 0.000 0.880 29 L CB 1.076 43.148 42.059 0.021 0.000 1.142 29 L HN 0.861 nan 8.230 nan 0.000 0.473 30 S N 4.908 120.633 115.700 0.041 0.000 2.355 30 S HA 0.270 4.740 4.470 -0.001 0.000 0.216 30 S C 0.023 174.748 174.600 0.209 0.000 1.037 30 S CA 0.550 58.823 58.200 0.122 0.000 0.955 30 S CB -0.035 63.247 63.200 0.135 0.000 0.877 30 S HN 0.689 nan 8.310 nan 0.000 0.488 31 F N 0.059 120.015 119.950 0.010 0.000 2.725 31 F HA 0.707 5.234 4.527 -0.001 0.000 0.309 31 F C -1.311 174.488 175.800 -0.001 0.000 1.132 31 F CA -1.166 56.839 58.000 0.007 0.000 0.957 31 F CB 1.115 40.120 39.000 0.009 0.000 1.286 31 F HN 0.009 nan 8.300 nan 0.000 0.440 32 K N 2.889 123.327 120.400 0.063 0.000 2.443 32 K HA 0.668 4.988 4.320 -0.001 0.000 0.252 32 K C -1.774 174.934 176.600 0.180 0.000 0.933 32 K CA -0.887 55.373 56.287 -0.045 0.000 0.792 32 K CB 2.202 34.678 32.500 -0.041 0.000 1.185 32 K HN 1.016 nan 8.250 nan 0.000 0.425 33 R N 3.067 123.668 120.500 0.168 0.000 2.502 33 R HA 0.481 4.821 4.340 -0.001 0.000 0.298 33 R C -0.625 175.745 176.300 0.117 0.000 1.018 33 R CA 0.323 56.541 56.100 0.197 0.000 0.899 33 R CB 1.398 31.887 30.300 0.314 0.000 1.181 33 R HN 0.935 nan 8.270 nan 0.000 0.444 34 G N 1.493 110.342 108.800 0.082 0.000 2.548 34 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.208 34 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.208 34 G C 0.079 175.008 174.900 0.048 0.000 1.308 34 G CA -0.040 45.098 45.100 0.063 0.000 0.924 34 G HN 0.809 nan 8.290 nan 0.000 0.540 35 S N -1.571 114.157 115.700 0.047 0.000 2.604 35 S HA 0.560 5.029 4.470 -0.001 0.000 0.235 35 S C 2.238 176.866 174.600 0.046 0.000 1.043 35 S CA 1.231 59.454 58.200 0.037 0.000 0.997 35 S CB 0.674 63.893 63.200 0.032 0.000 0.956 35 S HN 2.172 nan 8.310 nan 0.000 0.535 36 A N 1.428 124.296 122.820 0.080 0.000 2.070 36 A HA 0.384 4.704 4.320 -0.001 0.000 0.220 36 A C 0.714 178.355 177.584 0.095 0.000 1.159 36 A CA 0.720 52.837 52.037 0.132 0.000 0.656 36 A CB -0.409 18.730 19.000 0.232 0.000 0.800 36 A HN 0.570 nan 8.150 nan 0.000 0.453 37 L N -0.899 120.347 121.223 0.037 0.000 2.408 37 L HA 0.565 4.905 4.340 -0.001 0.000 0.268 37 L C -0.617 176.207 176.870 -0.077 0.000 0.986 37 L CA -0.490 54.317 54.840 -0.056 0.000 0.820 37 L CB 2.275 44.282 42.059 -0.085 0.000 1.303 37 L HN 0.162 nan 8.230 nan 0.000 0.411 38 E N 0.907 121.047 120.200 -0.101 0.000 2.369 38 E HA 0.356 4.706 4.350 -0.001 0.000 0.270 38 E C -1.443 175.095 176.600 -0.102 0.000 0.909 38 E CA -0.888 55.461 56.400 -0.084 0.000 0.775 38 E CB 2.724 32.391 29.700 -0.055 0.000 1.270 38 E HN 0.590 nan 8.360 nan 0.000 0.445 39 E N 1.899 122.051 120.200 -0.080 0.000 2.216 39 E HA 0.418 4.767 4.350 -0.001 0.000 0.279 39 E C -0.719 175.861 176.600 -0.033 0.000 0.997 39 E CA -0.752 55.609 56.400 -0.065 0.000 0.817 39 E CB 1.771 31.443 29.700 -0.046 0.000 1.096 39 E HN 0.155 nan 8.360 nan 0.000 0.393 40 K N 3.103 123.491 120.400 -0.019 0.000 2.581 40 K HA 0.080 4.400 4.320 -0.001 0.000 0.249 40 K C -0.972 175.631 176.600 0.006 0.000 0.966 40 K CA -0.479 55.801 56.287 -0.012 0.000 0.811 40 K CB 1.098 33.581 32.500 -0.028 0.000 1.223 40 K HN 0.703 nan 8.250 nan 0.000 0.438 41 E N 3.367 123.572 120.200 0.008 0.000 2.199 41 E HA -0.379 3.970 4.350 -0.001 0.000 0.208 41 E C -0.377 176.243 176.600 0.033 0.000 1.310 41 E CA 0.892 57.296 56.400 0.007 0.000 0.709 41 E CB -1.265 28.423 29.700 -0.020 0.000 1.127 41 E HN 0.936 nan 8.360 nan 0.000 0.354 42 N N -0.686 118.068 118.700 0.090 0.000 2.782 42 N HA -0.211 4.528 4.740 -0.001 0.000 0.251 42 N C -0.688 174.987 175.510 0.274 0.000 1.101 42 N CA 1.657 54.830 53.050 0.206 0.000 0.764 42 N CB -0.140 38.434 38.487 0.145 0.000 1.122 42 N HN 0.353 nan 8.380 nan 0.000 0.561 43 K N 0.082 120.571 120.400 0.148 0.000 2.466 43 K HA 0.578 4.898 4.320 -0.001 0.000 0.260 43 K C -0.414 176.199 176.600 0.022 0.000 1.011 43 K CA -0.703 55.665 56.287 0.135 0.000 0.871 43 K CB 1.573 34.118 32.500 0.076 0.000 1.404 43 K HN 0.008 nan 8.250 nan 0.000 0.450 44 I N 2.572 123.122 120.570 -0.033 0.000 2.321 44 I HA 0.189 4.358 4.170 -0.001 0.000 0.291 44 I C -0.800 175.225 176.117 -0.154 0.000 0.998 44 I CA -0.863 60.335 61.300 -0.170 0.000 1.227 44 I CB 1.002 38.789 38.000 -0.355 0.000 1.368 44 I HN 0.249 nan 8.210 nan 0.000 0.466 45 L N 8.572 129.711 121.223 -0.141 0.000 2.289 45 L HA 0.443 4.782 4.340 -0.001 0.000 0.285 45 L C -0.400 176.370 176.870 -0.167 0.000 1.049 45 L CA -0.221 54.540 54.840 -0.131 0.000 0.804 45 L CB 1.501 43.507 42.059 -0.088 0.000 1.195 45 L HN 0.272 nan 8.230 nan 0.000 0.428 46 V N 6.461 126.257 119.914 -0.195 0.000 2.461 46 V HA 0.342 4.461 4.120 -0.001 0.000 0.275 46 V C 0.708 176.739 176.094 -0.106 0.000 1.047 46 V CA -0.494 61.672 62.300 -0.223 0.000 0.955 46 V CB 0.928 32.556 31.823 -0.326 0.000 0.988 46 V HN 0.769 nan 8.190 nan 0.000 0.471 47 K N 2.697 123.072 120.400 -0.041 0.000 2.360 47 K HA 0.344 4.663 4.320 -0.001 0.000 0.196 47 K C 0.181 176.802 176.600 0.034 0.000 1.049 47 K CA 0.204 56.488 56.287 -0.006 0.000 1.049 47 K CB 0.972 33.473 32.500 0.001 0.000 0.881 47 K HN 0.690 nan 8.250 nan 0.000 0.542 48 E N 1.142 121.398 120.200 0.093 0.000 2.263 48 E HA 0.116 4.466 4.350 -0.001 0.000 0.268 48 E C -0.857 175.862 176.600 0.198 0.000 0.884 48 E CA -0.440 56.034 56.400 0.123 0.000 0.766 48 E CB 2.121 31.899 29.700 0.130 0.000 1.196 48 E HN 0.030 nan 8.360 nan 0.000 0.416 49 T N 0.179 114.806 114.554 0.122 0.000 2.899 49 T HA 0.706 5.055 4.350 -0.001 0.000 0.295 49 T C 0.544 175.323 174.700 0.132 0.000 1.033 49 T CA 0.325 62.505 62.100 0.134 0.000 1.084 49 T CB 1.274 70.170 68.868 0.046 0.000 0.979 49 T HN 0.679 nan 8.240 nan 0.000 0.532 50 G N 0.962 109.844 108.800 0.137 0.000 2.344 50 G HA2 0.358 4.317 3.960 -0.001 0.000 0.282 50 G HA3 0.358 4.317 3.960 -0.001 0.000 0.282 50 G C -2.110 172.700 174.900 -0.150 0.000 1.281 50 G CA -1.070 44.002 45.100 -0.048 0.000 0.877 50 G HN 0.705 nan 8.290 nan 0.000 0.494 51 Y N -0.091 120.127 120.300 -0.137 0.000 2.328 51 Y HA 0.733 5.283 4.550 -0.001 0.000 0.337 51 Y C -0.229 175.563 175.900 -0.180 0.000 1.008 51 Y CA -0.240 57.854 58.100 -0.010 0.000 1.129 51 Y CB 1.452 39.919 38.460 0.012 0.000 1.185 51 Y HN 0.362 nan 8.280 nan 0.000 0.476 52 F N 2.954 123.026 119.950 0.204 0.000 2.546 52 F HA 0.405 4.932 4.527 -0.001 0.000 0.320 52 F C -0.748 175.206 175.800 0.257 0.000 1.076 52 F CA -1.426 56.687 58.000 0.189 0.000 0.928 52 F CB 1.288 40.340 39.000 0.086 0.000 1.189 52 F HN 0.280 nan 8.300 nan 0.000 0.465 53 F N 4.239 124.370 119.950 0.302 0.000 2.405 53 F HA 0.703 5.230 4.527 -0.001 0.000 0.355 53 F C -0.883 175.071 175.800 0.257 0.000 1.121 53 F CA -1.008 57.134 58.000 0.237 0.000 1.112 53 F CB 0.302 39.417 39.000 0.191 0.000 1.126 53 F HN 0.253 nan 8.300 nan 0.000 0.481 54 I N 7.703 128.060 120.570 -0.356 0.000 2.474 54 I HA 0.409 4.578 4.170 -0.001 0.000 0.294 54 I C -1.211 174.617 176.117 -0.482 0.000 1.005 54 I CA -1.043 60.071 61.300 -0.309 0.000 1.113 54 I CB 1.743 39.724 38.000 -0.031 0.000 1.289 54 I HN 0.631 nan 8.210 nan 0.000 0.436 55 Y N 2.886 122.973 120.300 -0.355 0.000 2.597 55 Y HA 0.949 5.499 4.550 -0.001 0.000 0.340 55 Y C -0.527 175.352 175.900 -0.035 0.000 1.097 55 Y CA -1.241 56.663 58.100 -0.326 0.000 1.037 55 Y CB 1.798 40.112 38.460 -0.242 0.000 1.305 55 Y HN 0.639 nan 8.280 nan 0.000 0.463 56 G N 1.112 109.892 108.800 -0.032 0.000 2.702 56 G HA2 0.493 4.453 3.960 -0.001 0.000 0.296 56 G HA3 0.493 4.453 3.960 -0.001 0.000 0.296 56 G C -2.611 172.198 174.900 -0.152 0.000 1.463 56 G CA -0.960 44.158 45.100 0.031 0.000 0.890 56 G HN 0.883 nan 8.290 nan 0.000 0.534 57 Q N 0.133 119.686 119.800 -0.411 0.000 2.345 57 Q HA 0.723 5.062 4.340 -0.001 0.000 0.275 57 Q C -1.860 173.813 176.000 -0.545 0.000 1.063 57 Q CA -0.743 54.795 55.803 -0.442 0.000 0.819 57 Q CB 3.014 31.384 28.738 -0.614 0.000 1.356 57 Q HN 0.543 nan 8.270 nan 0.000 0.418 58 V N 3.478 123.114 119.914 -0.463 0.000 2.760 58 V HA 0.416 4.536 4.120 -0.001 0.000 0.309 58 V C -0.833 174.921 176.094 -0.568 0.000 1.077 58 V CA -0.831 61.105 62.300 -0.606 0.000 0.910 58 V CB 2.031 33.291 31.823 -0.940 0.000 1.008 58 V HN 0.811 nan 8.190 nan 0.000 0.424 59 L N 4.762 125.704 121.223 -0.468 0.000 2.255 59 L HA 0.546 4.886 4.340 -0.001 0.000 0.289 59 L C -1.297 175.340 176.870 -0.390 0.000 1.046 59 L CA -0.387 54.278 54.840 -0.292 0.000 0.816 59 L CB 0.574 42.555 42.059 -0.129 0.000 1.197 59 L HN 0.645 nan 8.230 nan 0.000 0.427 60 Y N 2.293 122.578 120.300 -0.024 0.000 2.327 60 Y HA 0.195 4.744 4.550 -0.001 0.000 0.336 60 Y C 1.250 177.135 175.900 -0.024 0.000 1.035 60 Y CA -0.438 57.642 58.100 -0.033 0.000 1.165 60 Y CB 1.495 39.934 38.460 -0.034 0.000 1.181 60 Y HN 0.564 nan 8.280 nan 0.000 0.494 61 T N -1.946 112.668 114.554 0.100 0.000 3.380 61 T HA 0.139 4.488 4.350 -0.001 0.000 0.289 61 T C -0.695 174.036 174.700 0.053 0.000 1.012 61 T CA -0.600 61.534 62.100 0.057 0.000 0.944 61 T CB -0.210 68.670 68.868 0.020 0.000 1.172 61 T HN 0.464 nan 8.240 nan 0.000 0.502 62 D N 2.102 122.547 120.400 0.074 0.000 2.256 62 D HA 0.246 4.885 4.640 -0.001 0.000 0.246 62 D C 0.658 176.969 176.300 0.018 0.000 1.042 62 D CA -0.734 53.289 54.000 0.039 0.000 0.841 62 D CB 1.918 42.741 40.800 0.039 0.000 1.223 62 D HN 0.420 nan 8.370 nan 0.000 0.470 63 K N 1.175 121.584 120.400 0.015 0.000 2.520 63 K HA 0.121 4.441 4.320 -0.001 0.000 0.205 63 K C 0.084 176.700 176.600 0.026 0.000 1.035 63 K CA -0.251 56.047 56.287 0.019 0.000 1.188 63 K CB -0.332 32.184 32.500 0.025 0.000 0.894 63 K HN 0.089 nan 8.250 nan 0.000 0.497 64 T N 2.656 117.208 114.554 -0.005 0.000 3.953 64 T HA -0.061 4.289 4.350 -0.001 0.000 0.236 64 T C 0.143 174.838 174.700 -0.008 0.000 0.861 64 T CA 0.204 62.315 62.100 0.019 0.000 0.909 64 T CB -1.298 67.539 68.868 -0.051 0.000 1.240 64 T HN 0.646 nan 8.240 nan 0.000 0.683 65 Y N -1.178 119.094 120.300 -0.047 0.000 3.301 65 Y HA -0.429 4.121 4.550 -0.000 0.000 0.472 65 Y C 0.062 175.923 175.900 -0.065 0.000 0.996 65 Y CA 1.106 59.177 58.100 -0.047 0.000 2.852 65 Y CB -1.688 36.747 38.460 -0.042 0.000 0.797 65 Y HN 0.558 nan 8.280 nan 0.000 0.550 66 A N 1.305 123.568 122.820 -0.928 0.000 2.456 66 A HA 0.729 5.048 4.320 -0.001 0.000 0.288 66 A C -0.627 176.578 177.584 -0.632 0.000 1.042 66 A CA -0.477 51.088 52.037 -0.787 0.000 0.738 66 A CB 1.036 19.416 19.000 -1.032 0.000 1.266 66 A HN 0.293 nan 8.150 nan 0.000 0.407 67 M N 1.034 120.309 119.600 -0.541 0.000 2.690 67 M HA 0.885 5.364 4.480 -0.001 0.000 0.302 67 M C 0.355 176.183 176.300 -0.788 0.000 1.234 67 M CA -0.226 54.636 55.300 -0.730 0.000 0.853 67 M CB 1.870 33.878 32.600 -0.987 0.000 1.748 67 M HN 1.515 nan 8.290 nan 0.000 0.469 68 G N 0.357 108.658 108.800 -0.832 0.000 2.328 68 G HA2 0.496 4.456 3.960 -0.001 0.000 0.295 68 G HA3 0.496 4.456 3.960 -0.001 0.000 0.295 68 G C -1.840 173.061 174.900 0.001 0.000 1.413 68 G CA -0.759 44.122 45.100 -0.365 0.000 0.817 68 G HN 1.025 nan 8.290 nan 0.000 0.546 69 H N -1.512 117.573 119.070 0.024 0.000 2.941 69 H HA 0.819 5.375 4.556 -0.001 0.000 0.344 69 H C -1.379 173.944 175.328 -0.009 0.000 1.235 69 H CA -1.119 54.939 56.048 0.017 0.000 1.149 69 H CB 1.595 31.390 29.762 0.054 0.000 1.885 69 H HN 0.575 nan 8.280 nan 0.000 0.558 70 L N 1.391 122.650 121.223 0.059 0.000 2.386 70 L HA 0.494 4.833 4.340 -0.001 0.000 0.271 70 L C -0.313 176.577 176.870 0.033 0.000 0.993 70 L CA -0.864 53.980 54.840 0.007 0.000 0.819 70 L CB 2.437 44.510 42.059 0.024 0.000 1.294 70 L HN 0.428 nan 8.230 nan 0.000 0.414 71 I N 2.746 123.345 120.570 0.048 0.000 2.307 71 I HA 0.290 4.460 4.170 -0.001 0.000 0.289 71 I C -0.257 175.882 176.117 0.038 0.000 1.021 71 I CA -0.160 61.188 61.300 0.081 0.000 1.224 71 I CB 1.308 39.452 38.000 0.240 0.000 1.376 71 I HN 0.640 nan 8.210 nan 0.000 0.470 72 Q N 6.093 125.916 119.800 0.038 0.000 2.297 72 Q HA 0.601 4.940 4.340 -0.001 0.000 0.268 72 Q C -0.590 175.417 176.000 0.011 0.000 1.045 72 Q CA -1.014 54.792 55.803 0.004 0.000 0.861 72 Q CB 3.015 31.756 28.738 0.006 0.000 1.344 72 Q HN 0.476 nan 8.270 nan 0.000 0.452 73 R N 1.187 121.670 120.500 -0.029 0.000 2.480 73 R HA 0.328 4.668 4.340 -0.001 0.000 0.306 73 R C -1.222 175.054 176.300 -0.040 0.000 0.958 73 R CA -0.532 55.545 56.100 -0.039 0.000 0.861 73 R CB 1.066 31.329 30.300 -0.062 0.000 1.171 73 R HN 0.486 nan 8.270 nan 0.000 0.445 74 K N 4.243 124.617 120.400 -0.043 0.000 2.292 74 K HA 0.218 4.538 4.320 -0.001 0.000 0.270 74 K C -0.592 175.974 176.600 -0.057 0.000 1.062 74 K CA -0.464 55.796 56.287 -0.045 0.000 0.916 74 K CB 1.555 34.029 32.500 -0.044 0.000 1.166 74 K HN 0.377 nan 8.250 nan 0.000 0.458 75 K N 1.682 122.054 120.400 -0.047 0.000 2.401 75 K HA 0.007 4.327 4.320 -0.001 0.000 0.278 75 K C 1.196 177.760 176.600 -0.060 0.000 1.018 75 K CA -0.320 55.938 56.287 -0.048 0.000 0.981 75 K CB 0.909 33.404 32.500 -0.009 0.000 0.933 75 K HN 0.259 nan 8.250 nan 0.000 0.477 76 V N 1.584 121.430 119.914 -0.113 0.000 2.488 76 V HA -0.134 3.986 4.120 -0.001 0.000 0.246 76 V C 0.660 176.766 176.094 0.019 0.000 1.046 76 V CA 1.011 63.240 62.300 -0.119 0.000 1.053 76 V CB -0.757 30.883 31.823 -0.305 0.000 0.679 76 V HN 0.683 nan 8.190 nan 0.000 0.458 77 H N -0.669 118.353 119.070 -0.080 0.000 2.466 77 H HA 0.692 5.248 4.556 -0.001 0.000 0.338 77 H C -1.093 174.120 175.328 -0.193 0.000 1.091 77 H CA -0.812 55.133 56.048 -0.172 0.000 1.207 77 H CB 2.092 31.789 29.762 -0.109 0.000 1.466 77 H HN 0.080 nan 8.280 nan 0.000 0.493 78 V N 3.851 123.618 119.914 -0.245 0.000 2.735 78 V HA 0.367 4.487 4.120 -0.001 0.000 0.310 78 V C -0.863 174.954 176.094 -0.462 0.000 1.061 78 V CA -0.885 61.305 62.300 -0.183 0.000 0.913 78 V CB 1.695 33.462 31.823 -0.094 0.000 1.005 78 V HN 0.540 nan 8.190 nan 0.000 0.428 79 F N 1.309 121.267 119.950 0.013 0.000 2.551 79 F HA 0.770 5.296 4.527 -0.001 0.000 0.316 79 F C 1.143 176.943 175.800 -0.000 0.000 1.089 79 F CA 0.446 58.447 58.000 0.002 0.000 0.915 79 F CB 1.893 40.894 39.000 0.003 0.000 1.186 79 F HN 0.865 nan 8.300 nan 0.000 0.456 80 G N 2.314 111.213 108.800 0.164 0.000 2.685 80 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.329 80 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.329 80 G C 0.570 175.504 174.900 0.057 0.000 1.271 80 G CA 0.892 46.048 45.100 0.094 0.000 1.003 80 G HN 0.885 nan 8.290 nan 0.000 0.549 81 D N 1.681 122.113 120.400 0.053 0.000 2.395 81 D HA 0.196 4.835 4.640 -0.001 0.000 0.226 81 D C 0.638 176.960 176.300 0.036 0.000 1.146 81 D CA 0.318 54.339 54.000 0.034 0.000 0.830 81 D CB -0.293 40.522 40.800 0.025 0.000 0.958 81 D HN 0.681 nan 8.370 nan 0.000 0.501 82 E N 0.054 120.288 120.200 0.056 0.000 2.418 82 E HA 0.124 4.474 4.350 -0.001 0.000 0.261 82 E C -0.438 176.180 176.600 0.029 0.000 1.070 82 E CA -0.464 55.969 56.400 0.055 0.000 0.931 82 E CB 0.912 30.670 29.700 0.096 0.000 0.954 82 E HN 0.098 nan 8.360 nan 0.000 0.439 83 L N 2.032 123.266 121.223 0.019 0.000 2.292 83 L HA 0.026 4.366 4.340 -0.001 0.000 0.284 83 L C 1.294 178.165 176.870 0.001 0.000 1.065 83 L CA 0.524 55.366 54.840 0.004 0.000 0.806 83 L CB 1.401 43.459 42.059 -0.002 0.000 1.175 83 L HN 0.560 nan 8.230 nan 0.000 0.431 84 S N 3.004 118.699 115.700 -0.010 0.000 2.561 84 S HA 0.098 4.568 4.470 -0.001 0.000 0.225 84 S C 0.469 175.055 174.600 -0.023 0.000 0.977 84 S CA 0.028 58.219 58.200 -0.015 0.000 0.926 84 S CB 0.079 63.264 63.200 -0.025 0.000 0.769 84 S HN 0.379 nan 8.310 nan 0.000 0.533 85 L N 2.739 123.947 121.223 -0.025 0.000 2.319 85 L HA 0.615 4.955 4.340 -0.001 0.000 0.281 85 L C -1.392 175.458 176.870 -0.033 0.000 1.005 85 L CA -0.529 54.291 54.840 -0.033 0.000 0.828 85 L CB 1.544 43.580 42.059 -0.039 0.000 1.227 85 L HN 0.049 nan 8.230 nan 0.000 0.415 86 V N 3.633 123.522 119.914 -0.041 0.000 2.448 86 V HA 0.350 4.470 4.120 -0.001 0.000 0.295 86 V C 0.372 176.421 176.094 -0.076 0.000 1.025 86 V CA -0.612 61.655 62.300 -0.055 0.000 0.859 86 V CB 2.012 33.798 31.823 -0.061 0.000 0.988 86 V HN 0.823 nan 8.190 nan 0.000 0.431 87 T N 5.424 119.929 114.554 -0.081 0.000 2.738 87 T HA 0.330 4.680 4.350 -0.001 0.000 0.298 87 T C 0.881 175.465 174.700 -0.193 0.000 0.962 87 T CA -0.466 61.575 62.100 -0.099 0.000 0.972 87 T CB 0.381 69.217 68.868 -0.054 0.000 0.928 87 T HN 0.303 nan 8.240 nan 0.000 0.474 88 L N 4.852 125.887 121.223 -0.314 0.000 2.007 88 L HA 0.378 4.717 4.340 -0.001 0.000 0.205 88 L C 0.372 176.624 176.870 -1.030 0.000 1.073 88 L CA 1.524 55.919 54.840 -0.742 0.000 0.744 88 L CB -0.826 40.680 42.059 -0.922 0.000 0.898 88 L HN 0.706 nan 8.230 nan 0.000 0.435 89 F N -1.388 118.551 119.950 -0.018 0.000 2.588 89 F HA 0.605 5.132 4.527 -0.001 0.000 0.310 89 F C 0.182 175.934 175.800 -0.080 0.000 1.082 89 F CA -1.067 56.909 58.000 -0.040 0.000 0.929 89 F CB 1.580 40.552 39.000 -0.046 0.000 1.254 89 F HN -0.116 nan 8.300 nan 0.000 0.455 90 R N 1.101 121.638 120.500 0.062 0.000 2.643 90 R HA 0.881 5.221 4.340 -0.001 0.000 0.269 90 R C -1.792 174.443 176.300 -0.108 0.000 1.037 90 R CA -0.707 55.350 56.100 -0.072 0.000 0.894 90 R CB 1.652 31.915 30.300 -0.062 0.000 1.238 90 R HN 0.956 nan 8.270 nan 0.000 0.459 91 c N 1.139 119.602 118.600 -0.230 0.000 3.080 91 c HA 0.878 5.448 4.570 -0.001 0.000 0.307 91 c C -0.543 173.449 174.090 -0.164 0.000 1.311 91 c CA -0.949 55.282 56.329 -0.164 0.000 1.533 91 c CB 0.758 43.187 42.510 -0.135 0.000 1.970 91 c HN 0.875 nan 8.230 nan 0.000 0.467 92 I N 1.275 121.778 120.570 -0.112 0.000 2.686 92 I HA 0.476 4.646 4.170 -0.001 0.000 0.295 92 I C -1.113 174.943 176.117 -0.102 0.000 1.114 92 I CA -0.341 60.872 61.300 -0.144 0.000 1.038 92 I CB 2.061 39.981 38.000 -0.133 0.000 1.238 92 I HN 0.595 nan 8.210 nan 0.000 0.420 93 Q N 4.185 123.895 119.800 -0.150 0.000 2.292 93 Q HA 0.421 4.761 4.340 -0.001 0.000 0.270 93 Q C -1.109 174.815 176.000 -0.127 0.000 1.024 93 Q CA -0.759 54.993 55.803 -0.085 0.000 0.768 93 Q CB 2.600 31.327 28.738 -0.018 0.000 1.250 93 Q HN 0.489 nan 8.270 nan 0.000 0.447 94 N N 2.377 121.034 118.700 -0.072 0.000 2.492 94 N HA 0.238 4.978 4.740 -0.001 0.000 0.260 94 N C -0.197 175.287 175.510 -0.043 0.000 1.215 94 N CA 0.221 53.235 53.050 -0.060 0.000 0.923 94 N CB 0.655 39.142 38.487 0.000 0.000 1.092 94 N HN 0.394 nan 8.380 nan 0.000 0.448 95 M N 1.958 121.533 119.600 -0.042 0.000 2.537 95 M HA 0.514 4.994 4.480 -0.001 0.000 0.324 95 M C -2.056 174.257 176.300 0.022 0.000 1.187 95 M CA -2.169 53.123 55.300 -0.013 0.000 0.993 95 M CB 0.641 33.219 32.600 -0.035 0.000 1.666 95 M HN 0.210 nan 8.290 nan 0.000 0.461 96 P HA 0.352 nan 4.420 nan 0.000 0.281 96 P C 0.229 177.547 177.300 0.030 0.000 1.281 96 P CA -0.321 62.796 63.100 0.029 0.000 0.811 96 P CB 1.075 32.790 31.700 0.026 0.000 1.154 97 E N -0.619 119.597 120.200 0.027 0.000 2.140 97 E HA -0.074 4.276 4.350 -0.001 0.000 0.191 97 E C 1.319 177.932 176.600 0.020 0.000 0.973 97 E CA 1.294 57.709 56.400 0.025 0.000 0.829 97 E CB -0.596 29.116 29.700 0.021 0.000 0.781 97 E HN 0.588 nan 8.360 nan 0.000 0.466 98 T N -0.883 113.682 114.554 0.019 0.000 2.645 98 T HA -0.038 4.312 4.350 -0.001 0.000 0.233 98 T C 0.957 175.667 174.700 0.018 0.000 1.158 98 T CA 0.546 62.656 62.100 0.017 0.000 1.610 98 T CB -0.479 68.399 68.868 0.016 0.000 1.059 98 T HN 0.073 nan 8.240 nan 0.000 0.395 99 L N 2.965 124.200 121.223 0.019 0.000 2.417 99 L HA 0.397 4.737 4.340 -0.001 0.000 0.258 99 L C -2.558 174.327 176.870 0.025 0.000 1.088 99 L CA -2.187 52.665 54.840 0.020 0.000 0.975 99 L CB 0.685 42.755 42.059 0.018 0.000 1.341 99 L HN 0.239 nan 8.230 nan 0.000 0.431 100 P HA -0.035 nan 4.420 nan 0.000 0.256 100 P C -0.620 176.706 177.300 0.043 0.000 1.173 100 P CA 0.510 63.632 63.100 0.037 0.000 0.768 100 P CB 0.232 31.954 31.700 0.037 0.000 0.758 101 N N 3.028 121.758 118.700 0.050 0.000 2.946 101 N HA 0.124 4.863 4.740 -0.001 0.000 0.213 101 N C -1.315 174.234 175.510 0.065 0.000 1.440 101 N CA -0.314 52.767 53.050 0.052 0.000 0.745 101 N CB 0.441 38.950 38.487 0.037 0.000 1.471 101 N HN 0.277 nan 8.380 nan 0.000 0.569 102 N N 0.967 119.727 118.700 0.100 0.000 2.399 102 N HA 0.258 4.997 4.740 -0.001 0.000 0.284 102 N C -0.552 175.060 175.510 0.170 0.000 1.025 102 N CA -0.264 52.859 53.050 0.121 0.000 0.885 102 N CB 1.975 40.533 38.487 0.119 0.000 1.339 102 N HN 0.293 nan 8.380 nan 0.000 0.487 103 S N 0.270 116.043 115.700 0.120 0.000 2.525 103 S HA 0.552 5.021 4.470 -0.001 0.000 0.290 103 S C -0.079 174.625 174.600 0.173 0.000 1.152 103 S CA -0.736 57.522 58.200 0.097 0.000 1.072 103 S CB 1.441 64.666 63.200 0.043 0.000 1.027 103 S HN 0.561 nan 8.310 nan 0.000 0.500 104 c N 4.551 123.295 118.600 0.241 0.000 2.369 104 c HA 0.711 5.280 4.570 -0.001 0.000 0.322 104 c C -0.932 173.347 174.090 0.316 0.000 1.258 104 c CA -0.736 55.760 56.329 0.279 0.000 1.487 104 c CB -0.269 42.419 42.510 0.296 0.000 2.165 104 c HN 0.983 nan 8.230 nan 0.000 0.483 105 Y N 4.452 124.834 120.300 0.136 0.000 2.420 105 Y HA 0.700 5.249 4.550 -0.001 0.000 0.334 105 Y C -0.039 175.931 175.900 0.116 0.000 1.094 105 Y CA 0.158 58.338 58.100 0.133 0.000 1.126 105 Y CB 1.539 40.073 38.460 0.124 0.000 1.217 105 Y HN 0.780 nan 8.280 nan 0.000 0.462 106 S N 3.601 119.057 115.700 -0.405 0.000 2.535 106 S HA 0.878 5.347 4.470 -0.001 0.000 0.272 106 S C -1.764 172.535 174.600 -0.501 0.000 1.149 106 S CA 0.002 58.053 58.200 -0.248 0.000 0.888 106 S CB 0.929 64.059 63.200 -0.117 0.000 1.110 106 S HN 1.252 nan 8.310 nan 0.000 0.463 107 A N 2.064 124.642 122.820 -0.404 0.000 2.609 107 A HA 1.032 5.351 4.320 -0.001 0.000 0.291 107 A C -0.062 176.978 177.584 -0.906 0.000 1.096 107 A CA -0.192 51.476 52.037 -0.615 0.000 0.684 107 A CB 1.118 19.882 19.000 -0.394 0.000 1.282 107 A HN 1.755 nan 8.150 nan 0.000 0.412 108 G N -0.848 107.206 108.800 -1.242 0.000 2.495 108 G HA2 0.563 4.523 3.960 -0.001 0.000 0.294 108 G HA3 0.563 4.523 3.960 -0.001 0.000 0.294 108 G C -1.692 173.074 174.900 -0.223 0.000 1.397 108 G CA -0.550 43.957 45.100 -0.990 0.000 0.790 108 G HN 0.787 nan 8.290 nan 0.000 0.486 109 I N 0.573 121.299 120.570 0.259 0.000 2.493 109 I HA 0.705 4.875 4.170 -0.001 0.000 0.298 109 I C 0.357 176.757 176.117 0.472 0.000 0.998 109 I CA -0.746 60.791 61.300 0.395 0.000 1.137 109 I CB 1.943 40.159 38.000 0.360 0.000 1.310 109 I HN 0.793 nan 8.210 nan 0.000 0.445 110 A N 4.689 127.754 122.820 0.408 0.000 2.587 110 A HA 0.703 5.022 4.320 -0.001 0.000 0.293 110 A C -1.214 176.495 177.584 0.208 0.000 1.087 110 A CA -0.760 51.448 52.037 0.285 0.000 0.692 110 A CB 1.853 20.969 19.000 0.194 0.000 1.291 110 A HN 0.611 nan 8.150 nan 0.000 0.407 111 K N 1.236 121.661 120.400 0.042 0.000 2.234 111 K HA 0.705 5.025 4.320 -0.001 0.000 0.277 111 K C -1.300 175.258 176.600 -0.071 0.000 1.038 111 K CA 0.051 56.213 56.287 -0.208 0.000 0.888 111 K CB 0.193 32.485 32.500 -0.347 0.000 1.091 111 K HN 0.572 nan 8.250 nan 0.000 0.467 112 L N 2.716 123.939 121.223 0.001 0.000 2.301 112 L HA 0.588 4.928 4.340 -0.001 0.000 0.264 112 L C -0.177 176.684 176.870 -0.015 0.000 1.016 112 L CA -1.035 53.782 54.840 -0.038 0.000 0.821 112 L CB 2.183 44.137 42.059 -0.176 0.000 1.346 112 L HN 0.662 nan 8.230 nan 0.000 0.429 113 E N -0.112 120.045 120.200 -0.071 0.000 2.359 113 E HA 0.318 4.668 4.350 -0.001 0.000 0.266 113 E C -1.305 175.235 176.600 -0.101 0.000 0.920 113 E CA -0.972 55.389 56.400 -0.066 0.000 0.788 113 E CB 2.160 31.800 29.700 -0.100 0.000 1.279 113 E HN 0.454 nan 8.360 nan 0.000 0.438 114 E N 0.144 120.300 120.200 -0.073 0.000 2.608 114 E HA -0.009 4.341 4.350 -0.001 0.000 0.259 114 E C 0.684 177.203 176.600 -0.135 0.000 0.951 114 E CA 1.370 57.724 56.400 -0.077 0.000 0.945 114 E CB 0.232 29.904 29.700 -0.045 0.000 0.916 114 E HN 0.852 nan 8.360 nan 0.000 0.477 115 G N 3.684 112.414 108.800 -0.116 0.000 2.258 115 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.233 115 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.233 115 G C 0.058 174.880 174.900 -0.130 0.000 1.006 115 G CA 0.008 45.035 45.100 -0.121 0.000 0.620 115 G HN 0.574 nan 8.290 nan 0.000 0.511 116 D N 1.708 122.018 120.400 -0.150 0.000 2.382 116 D HA 0.500 5.140 4.640 -0.001 0.000 0.240 116 D C 0.621 176.840 176.300 -0.135 0.000 1.146 116 D CA 0.586 54.501 54.000 -0.141 0.000 0.897 116 D CB 0.626 41.334 40.800 -0.154 0.000 1.197 116 D HN 0.594 nan 8.370 nan 0.000 0.432 117 E N 0.496 120.633 120.200 -0.105 0.000 2.293 117 E HA 0.483 4.832 4.350 -0.001 0.000 0.270 117 E C -0.628 175.939 176.600 -0.055 0.000 0.879 117 E CA -0.710 55.639 56.400 -0.085 0.000 0.756 117 E CB 2.039 31.707 29.700 -0.055 0.000 1.208 117 E HN 0.198 nan 8.360 nan 0.000 0.428 118 L N 2.567 123.769 121.223 -0.035 0.000 2.325 118 L HA 0.471 4.811 4.340 -0.001 0.000 0.278 118 L C -0.291 176.719 176.870 0.233 0.000 1.023 118 L CA -0.624 54.257 54.840 0.069 0.000 0.811 118 L CB 1.503 43.564 42.059 0.004 0.000 1.249 118 L HN 0.570 nan 8.230 nan 0.000 0.431 119 Q N 2.641 122.603 119.800 0.269 0.000 2.418 119 Q HA 0.516 4.856 4.340 -0.001 0.000 0.282 119 Q C -1.926 174.044 176.000 -0.051 0.000 1.044 119 Q CA -0.943 54.993 55.803 0.221 0.000 0.813 119 Q CB 2.702 31.561 28.738 0.202 0.000 1.428 119 Q HN 0.396 nan 8.270 nan 0.000 0.402 120 L N 2.052 123.110 121.223 -0.275 0.000 2.280 120 L HA 0.850 5.190 4.340 -0.001 0.000 0.287 120 L C -1.391 175.432 176.870 -0.078 0.000 1.023 120 L CA -0.038 54.578 54.840 -0.372 0.000 0.819 120 L CB 0.704 42.359 42.059 -0.674 0.000 1.212 120 L HN 0.931 nan 8.230 nan 0.000 0.420 121 A N 6.364 129.130 122.820 -0.090 0.000 2.365 121 A HA 0.792 5.111 4.320 -0.001 0.000 0.318 121 A C -0.776 176.734 177.584 -0.124 0.000 1.091 121 A CA -0.575 51.300 52.037 -0.271 0.000 0.763 121 A CB 1.161 20.032 19.000 -0.216 0.000 1.248 121 A HN 0.657 nan 8.150 nan 0.000 0.442 122 I N 2.629 123.060 120.570 -0.231 0.000 2.354 122 I HA 0.296 4.466 4.170 -0.001 0.000 0.286 122 I C -2.180 173.777 176.117 -0.267 0.000 1.007 122 I CA -2.016 59.209 61.300 -0.125 0.000 1.167 122 I CB 2.357 40.311 38.000 -0.076 0.000 1.320 122 I HN 0.366 nan 8.210 nan 0.000 0.458 123 P HA 0.156 nan 4.420 nan 0.000 0.249 123 P C -0.549 176.430 177.300 -0.536 0.000 1.686 123 P CA 0.005 62.641 63.100 -0.773 0.000 0.873 123 P CB -0.099 31.310 31.700 -0.484 0.000 1.828 124 R N -0.027 120.238 120.500 -0.392 0.000 2.686 124 R HA 0.284 4.623 4.340 -0.001 0.000 0.283 124 R C 1.039 177.228 176.300 -0.186 0.000 0.978 124 R CA -0.699 55.255 56.100 -0.244 0.000 0.897 124 R CB 0.799 30.995 30.300 -0.172 0.000 1.192 124 R HN -0.193 nan 8.270 nan 0.000 0.457 125 E N 0.898 121.021 120.200 -0.127 0.000 2.021 125 E HA -0.156 4.193 4.350 -0.001 0.000 0.200 125 E C -0.012 176.565 176.600 -0.039 0.000 1.015 125 E CA 1.607 57.968 56.400 -0.066 0.000 0.824 125 E CB -0.092 29.583 29.700 -0.041 0.000 0.762 125 E HN 0.423 nan 8.360 nan 0.000 0.454 126 N N -0.644 118.034 118.700 -0.037 0.000 2.723 126 N HA 0.367 5.107 4.740 -0.001 0.000 0.290 126 N C -1.649 173.845 175.510 -0.027 0.000 1.882 126 N CA 0.013 53.049 53.050 -0.024 0.000 0.851 126 N CB 0.642 39.121 38.487 -0.013 0.000 1.234 126 N HN 0.167 nan 8.380 nan 0.000 0.491 127 A N 0.927 123.725 122.820 -0.036 0.000 2.584 127 A HA -0.009 4.311 4.320 -0.001 0.000 0.239 127 A C 0.226 177.808 177.584 -0.002 0.000 1.043 127 A CA 0.440 52.467 52.037 -0.015 0.000 0.756 127 A CB 0.187 19.186 19.000 -0.002 0.000 0.963 127 A HN 0.410 nan 8.150 nan 0.000 0.511 128 Q N 1.395 121.206 119.800 0.018 0.000 2.389 128 Q HA 0.441 4.780 4.340 -0.001 0.000 0.244 128 Q C -0.968 175.045 176.000 0.021 0.000 1.056 128 Q CA 0.219 56.029 55.803 0.012 0.000 0.908 128 Q CB 0.630 29.378 28.738 0.017 0.000 1.273 128 Q HN 0.575 nan 8.270 nan 0.000 0.471 129 I N 0.431 120.980 120.570 -0.034 0.000 2.740 129 I HA 0.250 4.419 4.170 -0.001 0.000 0.303 129 I C 0.122 176.176 176.117 -0.106 0.000 1.044 129 I CA -0.471 60.766 61.300 -0.104 0.000 1.064 129 I CB 2.188 40.089 38.000 -0.165 0.000 1.249 129 I HN 0.319 nan 8.210 nan 0.000 0.433 130 S N 4.011 119.635 115.700 -0.128 0.000 2.562 130 S HA 0.477 4.947 4.470 -0.001 0.000 0.275 130 S C -0.045 174.498 174.600 -0.095 0.000 1.281 130 S CA -0.248 57.902 58.200 -0.084 0.000 1.045 130 S CB 0.454 63.617 63.200 -0.062 0.000 0.962 130 S HN 0.430 nan 8.310 nan 0.000 0.503 131 L N 3.811 124.998 121.223 -0.060 0.000 3.017 131 L HA 0.463 4.803 4.340 -0.001 0.000 0.255 131 L C -0.460 176.412 176.870 0.004 0.000 1.247 131 L CA 0.028 54.836 54.840 -0.054 0.000 1.038 131 L CB 0.185 42.205 42.059 -0.066 0.000 1.380 131 L HN 0.543 nan 8.230 nan 0.000 0.548 132 D N -0.448 119.967 120.400 0.024 0.000 2.304 132 D HA 0.245 4.885 4.640 -0.001 0.000 0.250 132 D C 1.420 177.792 176.300 0.121 0.000 1.107 132 D CA 0.214 54.251 54.000 0.062 0.000 0.885 132 D CB 1.836 42.669 40.800 0.056 0.000 1.192 132 D HN 0.177 nan 8.370 nan 0.000 0.436 133 G N 1.739 110.623 108.800 0.140 0.000 2.535 133 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.218 133 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.218 133 G C 0.873 175.925 174.900 0.254 0.000 1.122 133 G CA 0.473 45.697 45.100 0.205 0.000 0.769 133 G HN 0.543 nan 8.290 nan 0.000 0.549 134 D N 0.096 120.621 120.400 0.210 0.000 2.360 134 D HA -0.033 4.607 4.640 -0.001 0.000 0.210 134 D C 2.102 178.610 176.300 0.347 0.000 1.047 134 D CA 0.859 54.994 54.000 0.226 0.000 0.854 134 D CB -0.196 40.681 40.800 0.128 0.000 0.936 134 D HN 0.417 nan 8.370 nan 0.000 0.514 135 V N -2.674 117.414 119.914 0.289 0.000 3.455 135 V HA 0.293 4.413 4.120 -0.001 0.000 0.250 135 V C 0.820 176.945 176.094 0.052 0.000 1.230 135 V CA 0.647 63.064 62.300 0.195 0.000 1.105 135 V CB 0.190 32.057 31.823 0.075 0.000 0.850 135 V HN 0.198 nan 8.190 nan 0.000 0.461 136 T N 2.058 116.673 114.554 0.102 0.000 2.906 136 T HA 0.719 5.069 4.350 -0.001 0.000 0.302 136 T C -1.035 173.831 174.700 0.278 0.000 1.002 136 T CA -0.489 61.582 62.100 -0.049 0.000 0.988 136 T CB 0.740 69.539 68.868 -0.115 0.000 0.972 136 T HN 0.570 nan 8.240 nan 0.000 0.447 137 F N 2.929 123.060 119.950 0.302 0.000 2.664 137 F HA 0.945 5.472 4.527 -0.000 0.000 0.317 137 F C -1.857 173.989 175.800 0.077 0.000 1.108 137 F CA -1.929 56.232 58.000 0.268 0.000 0.957 137 F CB 1.262 40.398 39.000 0.226 0.000 1.365 137 F HN 0.441 nan 8.300 nan 0.000 0.475 138 F N 0.405 120.172 119.950 -0.305 0.000 2.596 138 F HA 0.846 5.373 4.527 -0.000 0.000 0.311 138 F C -0.698 174.714 175.800 -0.647 0.000 1.116 138 F CA -1.122 56.509 58.000 -0.616 0.000 0.957 138 F CB 1.943 40.210 39.000 -1.222 0.000 1.250 138 F HN 0.994 nan 8.300 nan 0.000 0.444 139 G N 2.171 110.225 108.800 -1.243 0.000 2.646 139 G HA2 0.809 4.769 3.960 -0.001 0.000 0.291 139 G HA3 0.809 4.769 3.960 -0.001 0.000 0.291 139 G C -2.457 171.707 174.900 -1.228 0.000 1.445 139 G CA -0.321 43.993 45.100 -1.310 0.000 0.814 139 G HN 1.180 nan 8.290 nan 0.000 0.495 140 A N -0.175 122.275 122.820 -0.617 0.000 2.449 140 A HA 0.862 5.181 4.320 -0.001 0.000 0.302 140 A C -1.420 176.228 177.584 0.107 0.000 1.048 140 A CA -0.610 51.290 52.037 -0.229 0.000 0.708 140 A CB 1.906 20.727 19.000 -0.298 0.000 1.274 140 A HN 1.590 nan 8.150 nan 0.000 0.410 141 L N 1.402 122.829 121.223 0.341 0.000 2.410 141 L HA 0.632 4.972 4.340 -0.001 0.000 0.270 141 L C -0.413 176.657 176.870 0.334 0.000 0.983 141 L CA -0.650 54.405 54.840 0.358 0.000 0.822 141 L CB 1.768 44.074 42.059 0.412 0.000 1.285 141 L HN 0.815 nan 8.230 nan 0.000 0.409 142 K N 4.992 125.492 120.400 0.166 0.000 2.276 142 K HA 0.477 4.796 4.320 -0.001 0.000 0.283 142 K C -1.068 175.438 176.600 -0.157 0.000 1.044 142 K CA -0.467 55.660 56.287 -0.266 0.000 0.944 142 K CB 0.813 33.096 32.500 -0.361 0.000 1.012 142 K HN 0.638 nan 8.250 nan 0.000 0.472 143 L N 5.265 126.373 121.223 -0.191 0.000 2.375 143 L HA 0.291 4.631 4.340 -0.001 0.000 0.271 143 L C 0.409 177.227 176.870 -0.086 0.000 1.107 143 L CA -0.821 53.977 54.840 -0.071 0.000 0.806 143 L CB 0.711 42.768 42.059 -0.003 0.000 1.146 143 L HN 0.597 nan 8.230 nan 0.000 0.447 144 L N 0.000 121.192 121.223 -0.052 0.000 2.949 144 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 144 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 144 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502