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 3mcy_1_A DATA FIRST_RESID 1 DATA SEQUENCE FAcKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFcHNDYPE DATA SEQUENCE TITDYVTLQR GSAYGGVLSN FSGTVKYSGS SYPFPTTSET PRVVYNSRTD DATA SEQUENCE KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRQTNNYNSD DFQFVWNIYA DATA SEQUENCE NNDVVVPT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.676 175.800 -0.206 0.000 0.967 1 F CA 0.000 57.879 58.000 -0.201 0.000 1.383 1 F CB 0.000 38.921 39.000 -0.132 0.000 1.145 2 A N 3.514 125.694 122.820 -1.066 0.000 2.566 2 A HA 0.924 5.243 4.320 -0.000 0.000 0.292 2 A C -1.574 175.495 177.584 -0.859 0.000 1.112 2 A CA -0.601 51.058 52.037 -0.630 0.000 0.707 2 A CB 1.472 20.329 19.000 -0.237 0.000 1.302 2 A HN 1.032 nan 8.150 nan 0.000 0.409 3 c N -0.213 118.195 118.600 -0.320 0.000 2.971 3 c HA 0.918 5.488 4.570 -0.000 0.000 0.310 3 c C -0.325 173.887 174.090 0.203 0.000 1.285 3 c CA -0.663 55.599 56.329 -0.111 0.000 1.593 3 c CB 1.949 44.462 42.510 0.005 0.000 2.076 3 c HN 1.128 nan 8.230 nan 0.000 0.472 4 K N -0.361 120.191 120.400 0.254 0.000 2.495 4 K HA 0.841 5.161 4.320 -0.000 0.000 0.268 4 K C -0.887 175.881 176.600 0.281 0.000 1.008 4 K CA -0.291 56.163 56.287 0.279 0.000 0.882 4 K CB 1.555 34.163 32.500 0.181 0.000 1.443 4 K HN 0.749 nan 8.250 nan 0.000 0.447 5 T N -2.507 112.207 114.554 0.267 0.000 2.950 5 T HA 0.560 4.910 4.350 -0.000 0.000 0.288 5 T C 0.985 175.820 174.700 0.225 0.000 1.035 5 T CA -0.514 61.724 62.100 0.229 0.000 1.028 5 T CB 1.681 70.688 68.868 0.232 0.000 1.109 5 T HN 0.672 nan 8.240 nan 0.000 0.514 6 A N 0.843 123.811 122.820 0.247 0.000 2.067 6 A HA 0.082 4.402 4.320 -0.000 0.000 0.219 6 A C 2.444 180.092 177.584 0.108 0.000 1.158 6 A CA 1.708 53.855 52.037 0.184 0.000 0.661 6 A CB -1.796 17.344 19.000 0.233 0.000 0.801 6 A HN 1.106 nan 8.150 nan 0.000 0.452 7 N N -1.484 117.291 118.700 0.125 0.000 2.376 7 N HA 0.324 5.064 4.740 -0.000 0.000 0.177 7 N C 1.522 177.080 175.510 0.079 0.000 1.024 7 N CA 1.768 54.875 53.050 0.095 0.000 0.893 7 N CB -0.262 38.292 38.487 0.112 0.000 0.980 7 N HN 0.966 nan 8.380 nan 0.000 0.439 8 G N -1.871 106.990 108.800 0.101 0.000 4.197 8 G HA2 0.076 4.036 3.960 -0.000 0.000 0.197 8 G HA3 0.076 4.036 3.960 -0.000 0.000 0.197 8 G C 0.321 175.283 174.900 0.103 0.000 1.033 8 G CA 0.481 45.629 45.100 0.080 0.000 0.876 8 G HN 0.588 nan 8.290 nan 0.000 0.314 9 T N 1.925 116.561 114.554 0.136 0.000 2.939 9 T HA 0.488 4.838 4.350 -0.000 0.000 0.319 9 T C 0.300 175.105 174.700 0.175 0.000 1.082 9 T CA 0.865 63.052 62.100 0.145 0.000 1.133 9 T CB 1.551 70.524 68.868 0.175 0.000 1.019 9 T HN 1.286 nan 8.240 nan 0.000 0.548 10 A N 2.515 125.414 122.820 0.133 0.000 2.365 10 A HA 0.755 5.075 4.320 -0.000 0.000 0.318 10 A C -0.459 177.185 177.584 0.100 0.000 1.091 10 A CA -0.945 51.176 52.037 0.139 0.000 0.763 10 A CB 0.978 20.035 19.000 0.096 0.000 1.248 10 A HN 0.838 nan 8.150 nan 0.000 0.442 11 I N 3.504 124.152 120.570 0.131 0.000 2.362 11 I HA 0.374 4.543 4.170 -0.000 0.000 0.289 11 I C -2.166 174.033 176.117 0.137 0.000 0.994 11 I CA -1.992 59.347 61.300 0.066 0.000 1.158 11 I CB 2.176 40.210 38.000 0.057 0.000 1.315 11 I HN 0.502 nan 8.210 nan 0.000 0.451 12 P HA 0.316 nan 4.420 nan 0.000 0.284 12 P C -0.066 177.233 177.300 -0.001 0.000 1.292 12 P CA -0.616 62.493 63.100 0.015 0.000 0.800 12 P CB 1.140 32.816 31.700 -0.040 0.000 1.188 13 I N 0.114 120.679 120.570 -0.009 0.000 2.996 13 I HA -0.062 4.107 4.170 -0.000 0.000 0.310 13 I C 1.733 177.668 176.117 -0.304 0.000 1.225 13 I CA 2.167 63.440 61.300 -0.045 0.000 1.442 13 I CB -0.944 37.042 38.000 -0.024 0.000 1.334 13 I HN 0.840 nan 8.210 nan 0.000 0.550 14 G N 3.441 111.850 108.800 -0.651 0.000 2.232 14 G HA2 0.029 3.988 3.960 -0.000 0.000 0.226 14 G HA3 0.029 3.988 3.960 -0.000 0.000 0.226 14 G C 0.506 174.733 174.900 -1.121 0.000 0.996 14 G CA -0.280 43.974 45.100 -1.410 0.000 0.626 14 G HN 1.682 nan 8.290 nan 0.000 0.509 15 G N -1.629 106.565 108.800 -1.010 0.000 2.525 15 G HA2 0.593 4.552 3.960 -0.000 0.000 0.685 15 G HA3 0.593 4.552 3.960 -0.000 0.000 0.685 15 G C 0.667 175.106 174.900 -0.768 0.000 1.290 15 G CA 0.817 45.132 45.100 -1.308 0.000 0.915 15 G HN 2.604 nan 8.290 nan 0.000 0.548 16 G N -1.727 106.669 108.800 -0.672 0.000 2.351 16 G HA2 0.797 4.757 3.960 -0.000 0.000 0.279 16 G HA3 0.797 4.757 3.960 -0.000 0.000 0.279 16 G C -0.462 174.194 174.900 -0.408 0.000 1.297 16 G CA 0.775 45.624 45.100 -0.418 0.000 0.886 16 G HN 2.209 nan 8.290 nan 0.000 0.493 17 S N -1.076 114.434 115.700 -0.316 0.000 2.671 17 S HA 1.007 5.476 4.470 -0.000 0.000 0.299 17 S C -0.197 174.242 174.600 -0.269 0.000 1.116 17 S CA -0.079 57.931 58.200 -0.316 0.000 0.912 17 S CB 1.791 64.886 63.200 -0.175 0.000 1.130 17 S HN 2.328 nan 8.310 nan 0.000 0.501 18 A N 1.118 123.810 122.820 -0.213 0.000 2.608 18 A HA 0.732 5.052 4.320 -0.000 0.000 0.292 18 A C -1.812 175.874 177.584 0.170 0.000 1.066 18 A CA -0.940 51.096 52.037 -0.001 0.000 0.676 18 A CB 0.938 19.968 19.000 0.050 0.000 1.277 18 A HN 0.619 nan 8.150 nan 0.000 0.413 19 N N -0.076 118.751 118.700 0.211 0.000 2.443 19 N HA 0.610 5.349 4.740 -0.000 0.000 0.295 19 N C -1.065 174.586 175.510 0.235 0.000 1.076 19 N CA -0.240 52.935 53.050 0.209 0.000 0.919 19 N CB 1.841 40.398 38.487 0.117 0.000 1.176 19 N HN 0.427 nan 8.380 nan 0.000 0.487 20 V N 2.518 122.519 119.914 0.145 0.000 2.483 20 V HA 0.348 4.468 4.120 -0.000 0.000 0.297 20 V C -1.046 175.036 176.094 -0.021 0.000 1.027 20 V CA -0.790 61.597 62.300 0.146 0.000 0.855 20 V CB 0.530 32.447 31.823 0.157 0.000 0.995 20 V HN 0.491 nan 8.190 nan 0.000 0.424 21 Y N 3.802 124.202 120.300 0.167 0.000 2.326 21 Y HA 0.665 5.214 4.550 -0.000 0.000 0.337 21 Y C 0.308 176.263 175.900 0.093 0.000 1.023 21 Y CA -0.749 57.436 58.100 0.143 0.000 1.143 21 Y CB 1.985 40.500 38.460 0.092 0.000 1.183 21 Y HN 0.576 nan 8.280 nan 0.000 0.485 22 V N 0.399 120.428 119.914 0.191 0.000 2.735 22 V HA 0.593 4.712 4.120 -0.000 0.000 0.310 22 V C -0.759 175.386 176.094 0.086 0.000 1.061 22 V CA -1.228 61.134 62.300 0.104 0.000 0.913 22 V CB 1.878 33.721 31.823 0.033 0.000 1.005 22 V HN 0.650 nan 8.190 nan 0.000 0.428 23 N N 3.347 122.081 118.700 0.057 0.000 2.530 23 N HA 0.593 5.333 4.740 -0.000 0.000 0.273 23 N C -0.584 174.931 175.510 0.009 0.000 1.173 23 N CA -0.158 52.916 53.050 0.039 0.000 0.967 23 N CB 1.351 39.856 38.487 0.030 0.000 1.109 23 N HN 0.731 nan 8.380 nan 0.000 0.453 24 L N 0.582 121.810 121.223 0.007 0.000 2.303 24 L HA 0.620 4.960 4.340 -0.000 0.000 0.266 24 L C 0.514 177.381 176.870 -0.004 0.000 1.011 24 L CA -1.426 53.403 54.840 -0.018 0.000 0.818 24 L CB 1.275 43.318 42.059 -0.026 0.000 1.326 24 L HN 0.426 nan 8.230 nan 0.000 0.435 25 A N 1.414 124.228 122.820 -0.010 0.000 2.524 25 A HA 0.284 4.604 4.320 -0.000 0.000 0.250 25 A C -1.869 175.735 177.584 0.033 0.000 1.078 25 A CA -0.830 51.214 52.037 0.012 0.000 0.761 25 A CB -0.096 18.914 19.000 0.016 0.000 1.012 25 A HN 0.553 nan 8.150 nan 0.000 0.500 26 P HA -0.022 nan 4.420 nan 0.000 0.217 26 P C -0.121 177.211 177.300 0.054 0.000 1.151 26 P CA 1.233 64.359 63.100 0.042 0.000 0.828 26 P CB -0.091 31.629 31.700 0.033 0.000 0.788 27 V N -2.703 117.242 119.914 0.052 0.000 2.577 27 V HA 0.629 4.748 4.120 -0.000 0.000 0.303 27 V C -0.695 175.438 176.094 0.065 0.000 1.042 27 V CA -1.081 61.253 62.300 0.057 0.000 0.872 27 V CB 2.188 34.036 31.823 0.040 0.000 0.998 27 V HN -0.211 nan 8.190 nan 0.000 0.423 28 V N 3.866 123.830 119.914 0.084 0.000 2.686 28 V HA 0.601 4.721 4.120 -0.000 0.000 0.306 28 V C -0.780 175.348 176.094 0.056 0.000 1.065 28 V CA -0.368 61.986 62.300 0.091 0.000 0.894 28 V CB 2.173 34.094 31.823 0.163 0.000 1.004 28 V HN 1.007 nan 8.190 nan 0.000 0.424 29 N N 3.187 121.910 118.700 0.038 0.000 2.495 29 N HA 0.432 5.172 4.740 -0.000 0.000 0.280 29 N C -0.466 175.041 175.510 -0.005 0.000 1.168 29 N CA -0.330 52.727 53.050 0.011 0.000 0.978 29 N CB 2.043 40.538 38.487 0.013 0.000 1.191 29 N HN 0.527 nan 8.380 nan 0.000 0.497 30 V N 0.974 120.870 119.914 -0.029 0.000 2.584 30 V HA 0.142 4.262 4.120 -0.000 0.000 0.303 30 V C 1.514 177.602 176.094 -0.010 0.000 1.035 30 V CA 1.257 63.535 62.300 -0.038 0.000 1.172 30 V CB -0.013 31.785 31.823 -0.041 0.000 0.896 30 V HN 1.063 nan 8.190 nan 0.000 0.486 31 G N 3.310 112.110 108.800 0.000 0.000 2.194 31 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.236 31 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.236 31 G C 0.093 175.011 174.900 0.030 0.000 0.987 31 G CA 0.171 45.279 45.100 0.013 0.000 0.635 31 G HN 0.630 nan 8.290 nan 0.000 0.520 32 Q N -0.246 119.579 119.800 0.042 0.000 2.241 32 Q HA 0.568 4.908 4.340 -0.000 0.000 0.262 32 Q C -0.443 175.616 176.000 0.099 0.000 1.014 32 Q CA -0.672 55.168 55.803 0.062 0.000 0.885 32 Q CB 1.002 29.776 28.738 0.059 0.000 1.311 32 Q HN 0.412 nan 8.270 nan 0.000 0.461 33 N N 0.565 119.332 118.700 0.111 0.000 2.362 33 N HA 0.377 5.117 4.740 -0.000 0.000 0.298 33 N C -1.303 174.274 175.510 0.112 0.000 1.048 33 N CA -0.437 52.702 53.050 0.149 0.000 0.858 33 N CB 1.524 40.131 38.487 0.199 0.000 1.218 33 N HN 0.296 nan 8.380 nan 0.000 0.488 34 L N 2.870 124.160 121.223 0.111 0.000 2.290 34 L HA 0.389 4.729 4.340 -0.000 0.000 0.284 34 L C -0.958 175.845 176.870 -0.110 0.000 1.078 34 L CA -0.581 54.265 54.840 0.010 0.000 0.815 34 L CB 0.685 42.734 42.059 -0.016 0.000 1.162 34 L HN 0.270 nan 8.230 nan 0.000 0.435 35 V N 5.605 125.406 119.914 -0.187 0.000 2.398 35 V HA 0.323 4.443 4.120 -0.000 0.000 0.286 35 V C -0.218 175.680 176.094 -0.327 0.000 1.026 35 V CA -0.659 61.392 62.300 -0.415 0.000 0.868 35 V CB 1.691 33.246 31.823 -0.447 0.000 0.982 35 V HN 0.424 nan 8.190 nan 0.000 0.443 36 V N 3.533 123.222 119.914 -0.375 0.000 2.275 36 V HA 0.308 4.428 4.120 -0.000 0.000 0.272 36 V C -0.221 175.708 176.094 -0.276 0.000 1.028 36 V CA -0.501 61.638 62.300 -0.269 0.000 0.810 36 V CB 1.316 32.996 31.823 -0.239 0.000 1.043 36 V HN 0.875 nan 8.190 nan 0.000 0.453 37 D N 4.176 124.442 120.400 -0.223 0.000 2.352 37 D HA 0.244 4.883 4.640 -0.000 0.000 0.245 37 D C 0.714 176.912 176.300 -0.170 0.000 1.224 37 D CA 0.009 53.891 54.000 -0.198 0.000 0.879 37 D CB 1.411 42.120 40.800 -0.151 0.000 1.057 37 D HN 0.443 nan 8.370 nan 0.000 0.491 38 L N 2.678 123.782 121.223 -0.200 0.000 2.591 38 L HA -0.017 4.323 4.340 -0.000 0.000 0.228 38 L C 2.024 178.755 176.870 -0.233 0.000 1.133 38 L CA 0.165 54.890 54.840 -0.192 0.000 0.880 38 L CB -0.011 41.927 42.059 -0.201 0.000 1.033 38 L HN 0.353 nan 8.230 nan 0.000 0.450 39 S N -2.198 113.360 115.700 -0.236 0.000 2.603 39 S HA -0.071 4.399 4.470 -0.000 0.000 0.220 39 S C 1.619 176.021 174.600 -0.331 0.000 0.967 39 S CA 0.634 58.658 58.200 -0.292 0.000 0.920 39 S CB -0.504 62.572 63.200 -0.208 0.000 0.773 39 S HN 0.469 nan 8.310 nan 0.000 0.529 40 T N -2.018 112.422 114.554 -0.190 0.000 3.122 40 T HA 0.311 4.660 4.350 -0.000 0.000 0.250 40 T C 1.250 175.976 174.700 0.043 0.000 1.067 40 T CA -0.261 61.824 62.100 -0.025 0.000 0.966 40 T CB 0.141 69.021 68.868 0.021 0.000 1.002 40 T HN 0.257 nan 8.240 nan 0.000 0.542 41 Q N 0.062 119.751 119.800 -0.184 0.000 2.360 41 Q HA 0.459 4.799 4.340 -0.000 0.000 0.261 41 Q C 0.198 176.122 176.000 -0.127 0.000 0.802 41 Q CA 0.311 56.094 55.803 -0.035 0.000 0.983 41 Q CB 1.407 30.105 28.738 -0.066 0.000 1.211 41 Q HN 0.519 nan 8.270 nan 0.000 0.523 42 I N 1.181 121.458 120.570 -0.489 0.000 2.436 42 I HA 0.411 4.580 4.170 -0.000 0.000 0.289 42 I C -1.151 174.616 176.117 -0.583 0.000 1.010 42 I CA -0.644 60.371 61.300 -0.475 0.000 1.098 42 I CB 1.355 38.968 38.000 -0.645 0.000 1.266 42 I HN -0.188 nan 8.210 nan 0.000 0.434 43 F N 4.248 124.160 119.950 -0.064 0.000 2.576 43 F HA 0.684 5.211 4.527 -0.000 0.000 0.313 43 F C -0.122 175.654 175.800 -0.041 0.000 1.078 43 F CA -0.626 57.386 58.000 0.021 0.000 0.921 43 F CB 1.863 40.885 39.000 0.036 0.000 1.232 43 F HN 0.336 nan 8.300 nan 0.000 0.459 44 c N 1.193 119.882 118.600 0.148 0.000 3.080 44 c HA 0.749 5.319 4.570 -0.000 0.000 0.307 44 c C -1.045 173.026 174.090 -0.032 0.000 1.311 44 c CA -0.691 55.495 56.329 -0.238 0.000 1.533 44 c CB 2.259 44.331 42.510 -0.730 0.000 1.970 44 c HN 0.966 nan 8.230 nan 0.000 0.467 45 H N 0.339 119.186 119.070 -0.372 0.000 3.016 45 H HA 0.490 5.046 4.556 -0.000 0.000 0.362 45 H C -1.723 173.552 175.328 -0.089 0.000 1.233 45 H CA -0.429 55.568 56.048 -0.085 0.000 1.124 45 H CB 1.261 30.998 29.762 -0.042 0.000 1.850 45 H HN 0.591 nan 8.280 nan 0.000 0.549 46 N N 0.745 119.555 118.700 0.183 0.000 2.455 46 N HA 0.057 4.797 4.740 -0.000 0.000 0.280 46 N C -0.053 175.583 175.510 0.210 0.000 1.055 46 N CA -0.126 53.039 53.050 0.192 0.000 0.961 46 N CB 1.054 39.670 38.487 0.215 0.000 1.121 46 N HN 0.574 nan 8.380 nan 0.000 0.476 47 D N 1.660 122.160 120.400 0.166 0.000 2.349 47 D HA -0.074 4.565 4.640 -0.000 0.000 0.215 47 D C -0.444 175.966 176.300 0.183 0.000 1.016 47 D CA 0.714 54.820 54.000 0.177 0.000 0.870 47 D CB 0.451 41.322 40.800 0.118 0.000 0.917 47 D HN 0.471 nan 8.370 nan 0.000 0.524 48 Y N 0.708 121.011 120.300 0.005 0.000 2.712 48 Y HA 0.201 4.750 4.550 -0.001 0.000 0.287 48 Y C -2.109 173.771 175.900 -0.033 0.000 0.944 48 Y CA -2.452 55.625 58.100 -0.038 0.000 1.122 48 Y CB 0.789 39.175 38.460 -0.125 0.000 1.182 48 Y HN -0.152 nan 8.280 nan 0.000 0.632 49 P HA -0.153 nan 4.420 nan 0.000 0.221 49 P C 0.646 177.927 177.300 -0.032 0.000 1.145 49 P CA 1.408 64.535 63.100 0.044 0.000 0.795 49 P CB 0.545 32.297 31.700 0.085 0.000 0.775 50 E N -0.309 119.879 120.200 -0.019 0.000 2.204 50 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 50 E C 1.788 178.256 176.600 -0.220 0.000 0.989 50 E CA 2.015 58.378 56.400 -0.063 0.000 0.824 50 E CB -0.630 29.110 29.700 0.066 0.000 0.756 50 E HN 0.455 nan 8.360 nan 0.000 0.477 51 T N -2.796 111.452 114.554 -0.510 0.000 2.964 51 T HA 0.301 4.651 4.350 -0.000 0.000 0.250 51 T C 0.720 175.235 174.700 -0.308 0.000 0.982 51 T CA -0.333 61.516 62.100 -0.419 0.000 0.959 51 T CB 0.289 68.840 68.868 -0.529 0.000 1.141 51 T HN -0.106 nan 8.240 nan 0.000 0.494 52 I N 2.483 122.833 120.570 -0.366 0.000 2.392 52 I HA 0.410 4.579 4.170 -0.000 0.000 0.295 52 I C -0.528 175.495 176.117 -0.157 0.000 0.985 52 I CA -0.727 60.433 61.300 -0.235 0.000 1.221 52 I CB 1.844 39.670 38.000 -0.290 0.000 1.366 52 I HN -0.006 nan 8.210 nan 0.000 0.467 53 T N 4.190 118.633 114.554 -0.185 0.000 2.770 53 T HA 0.253 4.602 4.350 -0.000 0.000 0.283 53 T C -0.561 173.834 174.700 -0.507 0.000 0.988 53 T CA -0.615 61.313 62.100 -0.288 0.000 0.957 53 T CB 0.749 69.435 68.868 -0.304 0.000 0.930 53 T HN 0.374 nan 8.240 nan 0.000 0.443 54 D N 2.386 122.585 120.400 -0.334 0.000 2.210 54 D HA 0.268 4.908 4.640 -0.000 0.000 0.249 54 D C -0.599 175.486 176.300 -0.357 0.000 1.078 54 D CA -0.069 53.728 54.000 -0.338 0.000 0.875 54 D CB 1.169 41.884 40.800 -0.141 0.000 1.175 54 D HN 0.507 nan 8.370 nan 0.000 0.440 55 Y N 0.298 120.589 120.300 -0.015 0.000 2.335 55 Y HA 0.442 4.992 4.550 -0.001 0.000 0.338 55 Y C 0.137 176.029 175.900 -0.014 0.000 0.977 55 Y CA -0.976 57.148 58.100 0.040 0.000 1.114 55 Y CB 1.687 40.164 38.460 0.030 0.000 1.182 55 Y HN -0.028 nan 8.280 nan 0.000 0.463 56 V N 2.830 122.909 119.914 0.276 0.000 2.588 56 V HA 0.588 4.708 4.120 -0.000 0.000 0.304 56 V C -0.226 176.105 176.094 0.395 0.000 1.042 56 V CA -0.739 61.687 62.300 0.211 0.000 0.877 56 V CB 1.955 33.891 31.823 0.188 0.000 0.996 56 V HN 0.886 nan 8.190 nan 0.000 0.425 57 T N 1.890 116.609 114.554 0.275 0.000 2.916 57 T HA 0.729 5.078 4.350 -0.000 0.000 0.292 57 T C -0.884 173.879 174.700 0.105 0.000 1.055 57 T CA -0.775 61.432 62.100 0.178 0.000 1.009 57 T CB 1.816 70.721 68.868 0.061 0.000 1.118 57 T HN 0.507 nan 8.240 nan 0.000 0.497 58 L N 2.199 123.237 121.223 -0.308 0.000 2.295 58 L HA 0.418 4.758 4.340 -0.000 0.000 0.288 58 L C 1.397 178.218 176.870 -0.081 0.000 1.079 58 L CA 0.090 54.853 54.840 -0.128 0.000 0.830 58 L CB 0.495 42.239 42.059 -0.525 0.000 1.200 58 L HN 0.937 nan 8.230 nan 0.000 0.438 59 Q N 3.255 123.086 119.800 0.052 0.000 2.212 59 Q HA 0.058 4.398 4.340 -0.000 0.000 0.199 59 Q C 0.078 176.093 176.000 0.025 0.000 0.950 59 Q CA 0.523 56.339 55.803 0.022 0.000 0.863 59 Q CB 0.476 29.245 28.738 0.051 0.000 0.944 59 Q HN 0.707 nan 8.270 nan 0.000 0.465 60 R N -1.540 119.007 120.500 0.079 0.000 2.561 60 R HA 0.469 4.808 4.340 -0.000 0.000 0.266 60 R C -1.687 174.706 176.300 0.155 0.000 1.091 60 R CA -0.093 56.056 56.100 0.082 0.000 0.927 60 R CB 1.873 32.216 30.300 0.072 0.000 1.240 60 R HN 0.096 nan 8.270 nan 0.000 0.449 61 G N 1.495 110.389 108.800 0.158 0.000 2.683 61 G HA2 0.553 4.512 3.960 -0.000 0.000 0.299 61 G HA3 0.553 4.512 3.960 -0.000 0.000 0.299 61 G C -1.319 173.616 174.900 0.058 0.000 1.432 61 G CA -0.404 44.881 45.100 0.309 0.000 0.978 61 G HN 0.480 nan 8.290 nan 0.000 0.513 62 S N -0.256 115.495 115.700 0.084 0.000 2.566 62 S HA 0.852 5.321 4.470 -0.000 0.000 0.298 62 S C 0.030 174.558 174.600 -0.119 0.000 1.083 62 S CA -0.482 57.625 58.200 -0.154 0.000 0.978 62 S CB 2.004 65.181 63.200 -0.039 0.000 1.073 62 S HN 1.176 nan 8.310 nan 0.000 0.491 63 A N 1.575 124.166 122.820 -0.382 0.000 2.325 63 A HA 0.867 5.186 4.320 -0.000 0.000 0.333 63 A C -1.573 175.778 177.584 -0.388 0.000 1.155 63 A CA -0.427 51.501 52.037 -0.182 0.000 0.814 63 A CB 0.512 19.392 19.000 -0.200 0.000 1.206 63 A HN 0.749 nan 8.150 nan 0.000 0.482 64 Y N -0.007 120.295 120.300 0.003 0.000 2.669 64 Y HA 0.586 5.135 4.550 -0.001 0.000 0.335 64 Y C 1.197 177.101 175.900 0.007 0.000 1.116 64 Y CA 0.323 58.417 58.100 -0.009 0.000 1.081 64 Y CB 1.763 40.201 38.460 -0.036 0.000 1.297 64 Y HN 1.445 nan 8.280 nan 0.000 0.484 65 G N 0.776 109.695 108.800 0.198 0.000 2.611 65 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.301 65 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.301 65 G C 1.214 176.181 174.900 0.112 0.000 1.233 65 G CA 0.464 45.643 45.100 0.131 0.000 0.993 65 G HN 1.407 nan 8.290 nan 0.000 0.553 66 G N -0.995 107.876 108.800 0.119 0.000 2.448 66 G HA2 0.169 4.129 3.960 -0.000 0.000 0.218 66 G HA3 0.169 4.129 3.960 -0.000 0.000 0.218 66 G C 1.831 176.871 174.900 0.233 0.000 1.135 66 G CA 2.050 47.249 45.100 0.165 0.000 0.784 66 G HN 1.162 nan 8.290 nan 0.000 0.543 67 V N 0.714 120.711 119.914 0.138 0.000 2.295 67 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 67 V C 2.656 178.858 176.094 0.180 0.000 1.049 67 V CA 1.526 63.903 62.300 0.128 0.000 1.024 67 V CB -0.450 31.398 31.823 0.043 0.000 0.648 67 V HN 0.351 nan 8.190 nan 0.000 0.447 68 L N 0.276 121.551 121.223 0.087 0.000 2.046 68 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 68 L C 2.413 179.312 176.870 0.048 0.000 1.077 68 L CA 2.282 57.130 54.840 0.013 0.000 0.747 68 L CB -0.638 41.382 42.059 -0.065 0.000 0.896 68 L HN 0.327 nan 8.230 nan 0.000 0.432 69 S N -0.514 115.236 115.700 0.082 0.000 2.425 69 S HA 0.048 4.518 4.470 -0.000 0.000 0.225 69 S C 1.423 176.065 174.600 0.071 0.000 1.024 69 S CA 0.909 59.148 58.200 0.065 0.000 0.951 69 S CB -0.151 63.087 63.200 0.065 0.000 0.796 69 S HN 0.522 nan 8.310 nan 0.000 0.498 70 N N -0.446 118.341 118.700 0.144 0.000 2.181 70 N HA 0.343 5.082 4.740 -0.000 0.000 0.207 70 N C -0.840 174.586 175.510 -0.139 0.000 1.182 70 N CA 0.201 53.267 53.050 0.027 0.000 0.893 70 N CB 0.687 39.210 38.487 0.059 0.000 1.032 70 N HN 0.246 nan 8.380 nan 0.000 0.513 71 F N 0.283 120.255 119.950 0.038 0.000 2.603 71 F HA 0.455 4.982 4.527 -0.000 0.000 0.317 71 F C 0.351 176.184 175.800 0.055 0.000 1.066 71 F CA -1.099 56.933 58.000 0.052 0.000 0.941 71 F CB 1.824 40.868 39.000 0.073 0.000 1.291 71 F HN -0.285 nan 8.300 nan 0.000 0.472 72 S N 0.438 116.290 115.700 0.254 0.000 2.526 72 S HA 0.958 5.428 4.470 -0.000 0.000 0.293 72 S C -0.734 174.008 174.600 0.237 0.000 1.092 72 S CA -0.349 57.963 58.200 0.188 0.000 0.980 72 S CB 1.791 65.054 63.200 0.105 0.000 1.048 72 S HN 1.103 nan 8.310 nan 0.000 0.483 73 G N 0.913 109.860 108.800 0.246 0.000 2.694 73 G HA2 0.764 4.724 3.960 -0.000 0.000 0.290 73 G HA3 0.764 4.724 3.960 -0.000 0.000 0.290 73 G C -0.804 174.258 174.900 0.270 0.000 1.386 73 G CA -0.413 44.857 45.100 0.285 0.000 0.872 73 G HN 1.233 nan 8.290 nan 0.000 0.475 74 T N -2.746 111.951 114.554 0.238 0.000 2.916 74 T HA 0.723 5.073 4.350 -0.000 0.000 0.292 74 T C -1.047 173.772 174.700 0.197 0.000 1.055 74 T CA -0.886 61.339 62.100 0.209 0.000 1.009 74 T CB 1.843 70.764 68.868 0.087 0.000 1.118 74 T HN 1.268 nan 8.240 nan 0.000 0.497 75 V N 1.001 121.034 119.914 0.199 0.000 2.555 75 V HA 0.725 4.845 4.120 -0.000 0.000 0.302 75 V C -0.680 175.524 176.094 0.183 0.000 1.038 75 V CA -0.936 61.441 62.300 0.127 0.000 0.887 75 V CB 1.555 33.433 31.823 0.091 0.000 0.991 75 V HN 1.084 nan 8.190 nan 0.000 0.434 76 K N 5.465 125.966 120.400 0.168 0.000 2.293 76 K HA 0.413 4.733 4.320 -0.000 0.000 0.267 76 K C -1.916 174.782 176.600 0.163 0.000 1.010 76 K CA -0.607 55.761 56.287 0.134 0.000 0.875 76 K CB 1.063 33.648 32.500 0.141 0.000 1.106 76 K HN 0.752 nan 8.250 nan 0.000 0.450 77 Y N 3.666 124.019 120.300 0.087 0.000 2.345 77 Y HA 0.184 4.733 4.550 -0.000 0.000 0.331 77 Y C -0.012 175.920 175.900 0.052 0.000 0.959 77 Y CA -0.314 57.807 58.100 0.036 0.000 1.204 77 Y CB 1.322 39.841 38.460 0.099 0.000 1.135 77 Y HN 0.842 nan 8.280 nan 0.000 0.477 78 S N 4.336 119.788 115.700 -0.413 0.000 3.614 78 S HA -0.197 4.273 4.470 -0.000 0.000 0.360 78 S C 1.074 175.595 174.600 -0.131 0.000 1.023 78 S CA 1.783 59.784 58.200 -0.332 0.000 1.114 78 S CB -1.649 61.278 63.200 -0.456 0.000 0.907 78 S HN 2.274 nan 8.310 nan 0.000 0.470 79 G N -1.275 107.473 108.800 -0.086 0.000 2.176 79 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 79 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 79 G C 0.039 174.895 174.900 -0.074 0.000 0.979 79 G CA 0.370 45.430 45.100 -0.067 0.000 0.641 79 G HN 1.455 nan 8.290 nan 0.000 0.530 80 S N -0.460 115.203 115.700 -0.061 0.000 2.600 80 S HA 0.830 5.300 4.470 -0.000 0.000 0.300 80 S C -0.154 174.211 174.600 -0.391 0.000 1.087 80 S CA -0.154 57.927 58.200 -0.199 0.000 0.965 80 S CB 2.125 65.243 63.200 -0.137 0.000 1.089 80 S HN 0.590 nan 8.310 nan 0.000 0.496 81 S N 1.032 116.348 115.700 -0.639 0.000 2.503 81 S HA 0.778 5.248 4.470 -0.000 0.000 0.301 81 S C -1.522 172.594 174.600 -0.806 0.000 1.087 81 S CA -0.591 57.284 58.200 -0.541 0.000 1.042 81 S CB 0.596 63.617 63.200 -0.297 0.000 1.043 81 S HN 0.621 nan 8.310 nan 0.000 0.489 82 Y N 0.575 120.901 120.300 0.044 0.000 2.588 82 Y HA 0.515 5.065 4.550 -0.000 0.000 0.343 82 Y C -2.605 173.344 175.900 0.083 0.000 1.065 82 Y CA -2.496 55.637 58.100 0.055 0.000 1.038 82 Y CB 1.137 39.634 38.460 0.062 0.000 1.297 82 Y HN 0.390 nan 8.280 nan 0.000 0.467 83 P HA 0.098 nan 4.420 nan 0.000 0.272 83 P C -1.016 176.437 177.300 0.254 0.000 1.223 83 P CA 0.191 63.404 63.100 0.188 0.000 0.784 83 P CB 0.929 32.698 31.700 0.115 0.000 0.923 84 F N 3.016 123.008 119.950 0.069 0.000 2.810 84 F HA 0.477 5.004 4.527 -0.000 0.000 0.373 84 F C -2.938 172.882 175.800 0.033 0.000 1.174 84 F CA -2.366 55.666 58.000 0.054 0.000 1.141 84 F CB 1.318 40.355 39.000 0.063 0.000 1.420 84 F HN 0.084 nan 8.300 nan 0.000 0.518 85 P HA 0.361 nan 4.420 nan 0.000 0.292 85 P C -0.835 176.317 177.300 -0.246 0.000 1.300 85 P CA -0.436 62.179 63.100 -0.809 0.000 0.900 85 P CB 1.565 32.913 31.700 -0.587 0.000 1.139 86 T N -2.133 112.358 114.554 -0.105 0.000 2.930 86 T HA 0.205 4.555 4.350 -0.000 0.000 0.306 86 T C 0.873 175.558 174.700 -0.024 0.000 1.045 86 T CA 0.245 62.355 62.100 0.016 0.000 1.134 86 T CB -0.021 68.875 68.868 0.046 0.000 0.961 86 T HN 0.511 nan 8.240 nan 0.000 0.545 87 T N -1.475 113.078 114.554 -0.002 0.000 3.084 87 T HA 0.440 4.790 4.350 -0.000 0.000 0.270 87 T C 0.537 175.228 174.700 -0.015 0.000 1.008 87 T CA 0.057 62.151 62.100 -0.010 0.000 0.900 87 T CB -0.385 68.486 68.868 0.005 0.000 1.084 87 T HN 1.175 nan 8.240 nan 0.000 0.538 88 S N -0.214 115.466 115.700 -0.033 0.000 2.655 88 S HA 0.472 4.942 4.470 -0.000 0.000 0.266 88 S C -1.661 172.877 174.600 -0.103 0.000 1.149 88 S CA -1.021 57.146 58.200 -0.055 0.000 0.818 88 S CB 1.584 64.755 63.200 -0.048 0.000 1.130 88 S HN 0.435 nan 8.310 nan 0.000 0.476 89 E N 0.582 120.717 120.200 -0.109 0.000 2.248 89 E HA 0.572 4.921 4.350 -0.000 0.000 0.272 89 E C 0.193 176.660 176.600 -0.223 0.000 1.008 89 E CA -0.538 55.779 56.400 -0.139 0.000 0.856 89 E CB 1.481 31.135 29.700 -0.077 0.000 1.120 89 E HN 0.827 nan 8.360 nan 0.000 0.397 90 T N 1.157 115.538 114.554 -0.289 0.000 2.847 90 T HA 0.432 4.782 4.350 -0.000 0.000 0.279 90 T C -2.187 172.457 174.700 -0.094 0.000 0.984 90 T CA -1.494 60.400 62.100 -0.343 0.000 0.988 90 T CB 0.984 69.595 68.868 -0.427 0.000 1.040 90 T HN 0.292 nan 8.240 nan 0.000 0.528 91 P HA 0.267 nan 4.420 nan 0.000 0.280 91 P C -0.348 177.069 177.300 0.195 0.000 1.278 91 P CA -0.520 62.643 63.100 0.104 0.000 0.787 91 P CB 0.359 32.149 31.700 0.150 0.000 1.163 92 R N -0.230 120.374 120.500 0.172 0.000 2.460 92 R HA 0.515 4.855 4.340 -0.000 0.000 0.303 92 R C -0.799 175.661 176.300 0.266 0.000 0.968 92 R CA -0.949 55.295 56.100 0.241 0.000 0.889 92 R CB 1.159 31.544 30.300 0.143 0.000 1.123 92 R HN 0.189 nan 8.270 nan 0.000 0.455 93 V N 2.907 123.031 119.914 0.350 0.000 2.863 93 V HA 0.307 4.426 4.120 -0.000 0.000 0.307 93 V C 0.187 176.465 176.094 0.306 0.000 1.061 93 V CA -0.724 61.719 62.300 0.239 0.000 1.024 93 V CB 1.955 33.885 31.823 0.178 0.000 1.049 93 V HN 0.422 nan 8.190 nan 0.000 0.471 94 V N 2.709 122.714 119.914 0.152 0.000 2.547 94 V HA 0.462 4.582 4.120 -0.000 0.000 0.299 94 V C -1.159 174.925 176.094 -0.017 0.000 1.040 94 V CA -0.554 61.842 62.300 0.160 0.000 0.913 94 V CB 1.555 33.452 31.823 0.124 0.000 0.992 94 V HN 0.718 nan 8.190 nan 0.000 0.449 95 Y N 3.756 124.095 120.300 0.066 0.000 2.350 95 Y HA 0.469 5.019 4.550 -0.000 0.000 0.338 95 Y C 0.448 176.379 175.900 0.052 0.000 0.961 95 Y CA -1.000 57.161 58.100 0.101 0.000 1.100 95 Y CB 1.766 40.351 38.460 0.208 0.000 1.179 95 Y HN 0.786 nan 8.280 nan 0.000 0.454 96 N N 0.078 118.863 118.700 0.142 0.000 2.471 96 N HA 0.187 4.927 4.740 -0.000 0.000 0.270 96 N C -1.018 174.545 175.510 0.089 0.000 1.490 96 N CA -0.312 52.790 53.050 0.087 0.000 0.850 96 N CB 0.879 39.385 38.487 0.032 0.000 1.411 96 N HN 0.277 nan 8.380 nan 0.000 0.488 97 S N -0.364 115.419 115.700 0.138 0.000 2.595 97 S HA 0.482 4.952 4.470 -0.000 0.000 0.281 97 S C -0.075 174.623 174.600 0.164 0.000 1.117 97 S CA -0.716 57.556 58.200 0.121 0.000 0.873 97 S CB 1.918 65.177 63.200 0.098 0.000 1.108 97 S HN 0.273 nan 8.310 nan 0.000 0.477 98 R N 1.102 121.675 120.500 0.122 0.000 2.317 98 R HA 0.210 4.549 4.340 -0.000 0.000 0.208 98 R C -0.300 176.023 176.300 0.038 0.000 0.914 98 R CA 0.249 56.420 56.100 0.119 0.000 1.060 98 R CB -0.111 30.230 30.300 0.069 0.000 1.015 98 R HN 0.616 nan 8.270 nan 0.000 0.498 99 T N 0.832 115.425 114.554 0.065 0.000 2.837 99 T HA 0.151 4.501 4.350 -0.000 0.000 0.285 99 T C -0.700 174.062 174.700 0.104 0.000 0.984 99 T CA -0.515 61.602 62.100 0.028 0.000 1.049 99 T CB 1.566 70.450 68.868 0.027 0.000 0.947 99 T HN 0.091 nan 8.240 nan 0.000 0.472 100 D N 2.305 122.744 120.400 0.065 0.000 2.424 100 D HA 0.332 4.972 4.640 -0.000 0.000 0.244 100 D C 0.067 176.521 176.300 0.258 0.000 1.134 100 D CA 0.435 54.543 54.000 0.180 0.000 0.881 100 D CB 0.630 41.494 40.800 0.107 0.000 1.191 100 D HN 0.253 nan 8.370 nan 0.000 0.445 101 K N 1.930 122.564 120.400 0.391 0.000 2.426 101 K HA 0.430 4.750 4.320 -0.000 0.000 0.251 101 K C -2.579 174.272 176.600 0.418 0.000 0.941 101 K CA -2.122 54.400 56.287 0.392 0.000 0.808 101 K CB 1.994 34.634 32.500 0.233 0.000 1.265 101 K HN 0.197 nan 8.250 nan 0.000 0.432 102 P HA -0.117 nan 4.420 nan 0.000 0.266 102 P C -1.013 176.366 177.300 0.131 0.000 1.193 102 P CA -0.032 62.993 63.100 -0.124 0.000 0.770 102 P CB 0.351 31.960 31.700 -0.151 0.000 0.836 103 W N 6.379 127.586 121.300 -0.155 0.000 2.387 103 W HA 0.289 4.949 4.660 -0.000 0.000 0.310 103 W C -1.930 174.548 176.519 -0.069 0.000 1.181 103 W CA -2.848 54.499 57.345 0.004 0.000 1.333 103 W CB 0.209 29.631 29.460 -0.063 0.000 1.286 103 W HN 0.283 nan 8.180 nan 0.000 0.455 104 P HA 0.020 nan 4.420 nan 0.000 0.230 104 P C -0.571 176.491 177.300 -0.395 0.000 1.791 104 P CA 0.323 63.238 63.100 -0.308 0.000 1.020 104 P CB -0.037 31.467 31.700 -0.327 0.000 1.977 105 V N 0.213 119.861 119.914 -0.443 0.000 2.628 105 V HA 0.952 5.071 4.120 -0.000 0.000 0.306 105 V C -1.086 174.846 176.094 -0.270 0.000 1.045 105 V CA -1.150 60.936 62.300 -0.356 0.000 0.905 105 V CB 1.995 33.441 31.823 -0.629 0.000 0.997 105 V HN 0.339 nan 8.190 nan 0.000 0.436 106 A N 5.760 128.473 122.820 -0.179 0.000 2.486 106 A HA 0.851 5.171 4.320 -0.000 0.000 0.300 106 A C -1.044 176.407 177.584 -0.221 0.000 1.048 106 A CA -0.823 51.081 52.037 -0.222 0.000 0.696 106 A CB 1.581 20.461 19.000 -0.201 0.000 1.278 106 A HN 1.089 nan 8.150 nan 0.000 0.405 107 L N 1.303 122.312 121.223 -0.356 0.000 2.325 107 L HA 0.489 4.829 4.340 -0.000 0.000 0.279 107 L C -1.255 175.389 176.870 -0.377 0.000 1.054 107 L CA -0.521 54.102 54.840 -0.361 0.000 0.804 107 L CB 0.988 42.736 42.059 -0.518 0.000 1.200 107 L HN 0.712 nan 8.230 nan 0.000 0.436 108 Y N 3.517 123.738 120.300 -0.132 0.000 2.376 108 Y HA 0.527 5.077 4.550 -0.000 0.000 0.326 108 Y C -0.358 175.546 175.900 0.008 0.000 0.970 108 Y CA -0.469 57.600 58.100 -0.052 0.000 1.248 108 Y CB 1.252 39.696 38.460 -0.026 0.000 1.117 108 Y HN 0.301 nan 8.280 nan 0.000 0.476 109 L N 2.955 124.247 121.223 0.116 0.000 2.341 109 L HA 0.722 5.061 4.340 -0.000 0.000 0.278 109 L C -0.033 177.057 176.870 0.368 0.000 1.005 109 L CA -0.778 54.186 54.840 0.206 0.000 0.818 109 L CB 2.208 44.255 42.059 -0.020 0.000 1.259 109 L HN 0.443 nan 8.230 nan 0.000 0.418 110 T N 3.116 117.914 114.554 0.407 0.000 2.861 110 T HA 0.553 4.902 4.350 -0.000 0.000 0.287 110 T C -2.757 172.009 174.700 0.111 0.000 1.003 110 T CA -1.971 60.297 62.100 0.280 0.000 0.977 110 T CB 1.990 70.944 68.868 0.143 0.000 0.996 110 T HN 0.296 nan 8.240 nan 0.000 0.448 111 P HA 0.201 nan 4.420 nan 0.000 0.271 111 P C 0.231 177.366 177.300 -0.275 0.000 1.216 111 P CA -0.336 62.384 63.100 -0.634 0.000 0.771 111 P CB 0.536 31.875 31.700 -0.602 0.000 0.864 112 V N 0.781 120.547 119.914 -0.246 0.000 3.051 112 V HA 0.096 4.216 4.120 -0.000 0.000 0.306 112 V C 1.389 177.415 176.094 -0.114 0.000 1.083 112 V CA 0.139 62.366 62.300 -0.120 0.000 1.104 112 V CB -0.232 31.545 31.823 -0.077 0.000 1.027 112 V HN 0.525 nan 8.190 nan 0.000 0.483 113 S N 2.177 117.836 115.700 -0.069 0.000 2.440 113 S HA -0.139 4.331 4.470 -0.000 0.000 0.238 113 S C 1.675 176.243 174.600 -0.053 0.000 1.010 113 S CA 1.517 59.684 58.200 -0.056 0.000 0.972 113 S CB -0.511 62.668 63.200 -0.035 0.000 0.774 113 S HN 1.036 nan 8.310 nan 0.000 0.501 114 S N 1.410 117.078 115.700 -0.053 0.000 2.558 114 S HA 0.443 4.913 4.470 -0.000 0.000 0.217 114 S C 0.776 175.345 174.600 -0.051 0.000 0.975 114 S CA 0.099 58.274 58.200 -0.042 0.000 0.912 114 S CB -0.179 63.002 63.200 -0.031 0.000 0.776 114 S HN 0.582 nan 8.310 nan 0.000 0.526 115 A N 1.348 124.117 122.820 -0.085 0.000 2.440 115 A HA 0.670 4.989 4.320 -0.000 0.000 0.251 115 A C 0.588 178.129 177.584 -0.071 0.000 1.089 115 A CA 0.141 52.118 52.037 -0.100 0.000 0.779 115 A CB 0.077 18.952 19.000 -0.208 0.000 1.022 115 A HN 0.527 nan 8.150 nan 0.000 0.492 116 G N -0.341 108.434 108.800 -0.042 0.000 2.673 116 G HA2 0.710 4.670 3.960 -0.000 0.000 0.292 116 G HA3 0.710 4.670 3.960 -0.000 0.000 0.292 116 G C 0.111 175.010 174.900 -0.001 0.000 1.450 116 G CA 0.421 45.508 45.100 -0.021 0.000 0.837 116 G HN 2.345 nan 8.290 nan 0.000 0.505 117 G N -1.252 107.553 108.800 0.009 0.000 2.539 117 G HA2 0.038 3.998 3.960 -0.000 0.000 0.256 117 G HA3 0.038 3.998 3.960 -0.000 0.000 0.256 117 G C 0.032 174.954 174.900 0.037 0.000 1.233 117 G CA 0.081 45.194 45.100 0.022 0.000 0.936 117 G HN 1.706 nan 8.290 nan 0.000 0.571 118 V N 1.801 121.742 119.914 0.046 0.000 2.387 118 V HA 0.481 4.601 4.120 -0.000 0.000 0.260 118 V C 1.494 177.638 176.094 0.083 0.000 1.054 118 V CA 1.163 63.502 62.300 0.065 0.000 0.967 118 V CB 0.356 32.215 31.823 0.059 0.000 1.036 118 V HN 1.632 nan 8.190 nan 0.000 0.481 119 A N 6.128 129.020 122.820 0.120 0.000 2.044 119 A HA 0.432 4.751 4.320 -0.000 0.000 0.213 119 A C 0.744 178.473 177.584 0.241 0.000 1.169 119 A CA 0.580 52.722 52.037 0.175 0.000 0.724 119 A CB 0.194 19.311 19.000 0.195 0.000 0.840 119 A HN 0.635 nan 8.150 nan 0.000 0.463 120 I N -0.365 120.319 120.570 0.191 0.000 2.582 120 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 120 I C -0.602 175.574 176.117 0.099 0.000 1.066 120 I CA -0.704 60.675 61.300 0.131 0.000 1.053 120 I CB 2.302 40.346 38.000 0.072 0.000 1.241 120 I HN 0.021 nan 8.210 nan 0.000 0.421 121 K N 4.356 124.811 120.400 0.091 0.000 2.159 121 K HA 0.717 5.037 4.320 -0.000 0.000 0.266 121 K C -0.174 176.482 176.600 0.093 0.000 0.975 121 K CA -0.409 55.929 56.287 0.086 0.000 0.865 121 K CB 1.677 34.227 32.500 0.083 0.000 1.087 121 K HN 0.731 nan 8.250 nan 0.000 0.446 122 A N 2.440 125.312 122.820 0.088 0.000 2.561 122 A HA 0.341 4.661 4.320 -0.000 0.000 0.234 122 A C 1.189 178.847 177.584 0.123 0.000 1.055 122 A CA 1.002 53.099 52.037 0.099 0.000 0.756 122 A CB -0.720 18.327 19.000 0.078 0.000 0.986 122 A HN 1.184 nan 8.150 nan 0.000 0.505 123 G N 0.927 109.829 108.800 0.170 0.000 2.179 123 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.260 123 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.260 123 G C 0.578 175.650 174.900 0.286 0.000 0.977 123 G CA 1.136 46.363 45.100 0.212 0.000 0.641 123 G HN 2.251 nan 8.290 nan 0.000 0.533 124 S N -0.459 115.388 115.700 0.245 0.000 2.654 124 S HA 0.769 5.238 4.470 -0.000 0.000 0.283 124 S C 0.031 174.721 174.600 0.151 0.000 1.180 124 S CA -0.573 57.759 58.200 0.220 0.000 1.021 124 S CB 2.353 65.631 63.200 0.129 0.000 1.018 124 S HN 1.323 nan 8.310 nan 0.000 0.532 125 L N 2.427 123.634 121.223 -0.027 0.000 2.360 125 L HA 0.427 4.766 4.340 -0.000 0.000 0.276 125 L C 0.612 177.399 176.870 -0.138 0.000 1.121 125 L CA 0.043 54.629 54.840 -0.423 0.000 0.845 125 L CB 0.240 42.017 42.059 -0.470 0.000 1.143 125 L HN 0.861 nan 8.230 nan 0.000 0.452 126 I N 2.018 122.504 120.570 -0.141 0.000 4.312 126 I HA 0.683 4.853 4.170 -0.000 0.000 0.324 126 I C 0.418 176.611 176.117 0.127 0.000 1.298 126 I CA 0.154 61.464 61.300 0.017 0.000 1.231 126 I CB 0.319 38.305 38.000 -0.024 0.000 1.152 126 I HN 0.604 nan 8.210 nan 0.000 0.421 127 A N 0.776 123.656 122.820 0.100 0.000 2.594 127 A HA 0.714 5.034 4.320 -0.000 0.000 0.296 127 A C -1.416 176.281 177.584 0.187 0.000 1.061 127 A CA -0.400 51.792 52.037 0.258 0.000 0.689 127 A CB 1.726 20.884 19.000 0.265 0.000 1.280 127 A HN -0.056 nan 8.150 nan 0.000 0.406 128 V N 2.441 122.536 119.914 0.302 0.000 2.409 128 V HA 0.524 4.644 4.120 -0.000 0.000 0.291 128 V C -0.535 175.733 176.094 0.290 0.000 1.020 128 V CA -0.261 62.175 62.300 0.226 0.000 0.848 128 V CB 1.216 33.148 31.823 0.182 0.000 0.990 128 V HN 0.700 nan 8.190 nan 0.000 0.430 129 L N 6.114 127.540 121.223 0.338 0.000 2.333 129 L HA 0.631 4.971 4.340 -0.000 0.000 0.280 129 L C -0.623 176.522 176.870 0.457 0.000 1.004 129 L CA -0.474 54.622 54.840 0.428 0.000 0.820 129 L CB 1.985 44.361 42.059 0.528 0.000 1.247 129 L HN 0.461 nan 8.230 nan 0.000 0.416 130 I N 4.531 125.319 120.570 0.362 0.000 2.330 130 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 130 I C -0.342 175.962 176.117 0.312 0.000 1.001 130 I CA -0.434 61.026 61.300 0.265 0.000 1.193 130 I CB 1.891 39.980 38.000 0.149 0.000 1.345 130 I HN 0.466 nan 8.210 nan 0.000 0.461 131 L N 7.377 128.738 121.223 0.230 0.000 2.289 131 L HA 0.535 4.875 4.340 -0.000 0.000 0.285 131 L C -0.269 176.696 176.870 0.157 0.000 1.049 131 L CA -0.455 54.453 54.840 0.113 0.000 0.804 131 L CB 0.998 42.842 42.059 -0.359 0.000 1.195 131 L HN 0.657 nan 8.230 nan 0.000 0.428 132 R N 5.044 125.619 120.500 0.124 0.000 2.439 132 R HA 0.330 4.670 4.340 -0.000 0.000 0.310 132 R C -1.284 175.028 176.300 0.020 0.000 0.955 132 R CA -0.582 55.579 56.100 0.102 0.000 0.853 132 R CB 1.385 31.727 30.300 0.071 0.000 1.171 132 R HN 0.674 nan 8.270 nan 0.000 0.449 133 Q N 3.553 123.354 119.800 0.001 0.000 2.331 133 Q HA 0.345 4.685 4.340 -0.000 0.000 0.267 133 Q C -1.281 174.634 176.000 -0.142 0.000 1.006 133 Q CA -0.273 55.397 55.803 -0.223 0.000 0.818 133 Q CB 2.014 30.420 28.738 -0.553 0.000 1.276 133 Q HN 0.897 nan 8.270 nan 0.000 0.450 134 T N 0.897 115.381 114.554 -0.117 0.000 2.716 134 T HA 0.768 5.118 4.350 -0.000 0.000 0.286 134 T C -0.584 174.106 174.700 -0.017 0.000 1.052 134 T CA -0.672 61.395 62.100 -0.055 0.000 1.024 134 T CB 1.480 70.365 68.868 0.028 0.000 1.349 134 T HN 0.776 nan 8.240 nan 0.000 0.525 135 N N -1.086 117.651 118.700 0.062 0.000 3.277 135 N HA 0.339 5.078 4.740 -0.000 0.000 0.278 135 N C -1.290 174.307 175.510 0.145 0.000 1.544 135 N CA -0.843 52.200 53.050 -0.011 0.000 0.869 135 N CB 0.250 38.725 38.487 -0.021 0.000 1.584 135 N HN 0.676 nan 8.380 nan 0.000 0.564 136 N N -1.346 117.409 118.700 0.091 0.000 2.453 136 N HA 0.157 4.897 4.740 -0.000 0.000 0.270 136 N C -0.763 174.853 175.510 0.176 0.000 1.195 136 N CA -0.391 52.764 53.050 0.175 0.000 0.902 136 N CB -0.353 38.237 38.487 0.171 0.000 1.186 136 N HN 0.689 nan 8.380 nan 0.000 0.510 137 Y N 0.243 120.550 120.300 0.012 0.000 2.619 137 Y HA 0.251 4.801 4.550 -0.000 0.000 0.273 137 Y C -0.533 175.378 175.900 0.018 0.000 1.175 137 Y CA 0.105 58.211 58.100 0.010 0.000 1.157 137 Y CB 0.474 38.938 38.460 0.007 0.000 1.329 137 Y HN 0.216 nan 8.280 nan 0.000 0.503 138 N N -1.284 117.466 118.700 0.084 0.000 3.522 138 N HA 0.171 4.911 4.740 -0.000 0.000 0.328 138 N C -0.409 175.100 175.510 -0.002 0.000 1.623 138 N CA 0.002 53.038 53.050 -0.023 0.000 0.812 138 N CB 0.296 38.774 38.487 -0.014 0.000 2.008 138 N HN -0.116 nan 8.380 nan 0.000 0.601 139 S N -1.896 113.785 115.700 -0.032 0.000 2.634 139 S HA 0.184 4.653 4.470 -0.000 0.000 0.221 139 S C -0.561 173.955 174.600 -0.140 0.000 0.952 139 S CA -0.426 57.737 58.200 -0.061 0.000 0.930 139 S CB -0.808 62.361 63.200 -0.051 0.000 0.780 139 S HN 0.474 nan 8.310 nan 0.000 0.498 140 D N 3.368 123.656 120.400 -0.188 0.000 2.493 140 D HA 0.237 4.876 4.640 -0.000 0.000 0.240 140 D C -0.429 175.525 176.300 -0.578 0.000 1.142 140 D CA 0.808 54.485 54.000 -0.537 0.000 0.872 140 D CB 0.448 40.947 40.800 -0.502 0.000 1.173 140 D HN 0.172 nan 8.370 nan 0.000 0.467 141 D N 2.824 122.758 120.400 -0.776 0.000 2.330 141 D HA 0.181 4.821 4.640 -0.000 0.000 0.249 141 D C -1.306 174.777 176.300 -0.362 0.000 1.306 141 D CA -0.442 53.306 54.000 -0.419 0.000 0.956 141 D CB -0.221 40.460 40.800 -0.198 0.000 1.261 141 D HN 0.159 nan 8.370 nan 0.000 0.544 142 F N 0.754 120.716 119.950 0.019 0.000 2.507 142 F HA 0.438 4.965 4.527 -0.001 0.000 0.327 142 F C 0.926 176.730 175.800 0.007 0.000 1.068 142 F CA -0.980 57.013 58.000 -0.011 0.000 0.965 142 F CB 1.931 40.941 39.000 0.016 0.000 1.192 142 F HN -0.101 nan 8.300 nan 0.000 0.476 143 Q N 2.177 122.034 119.800 0.096 0.000 2.325 143 Q HA 0.376 4.716 4.340 -0.000 0.000 0.262 143 Q C -1.617 174.238 176.000 -0.241 0.000 0.968 143 Q CA -0.633 55.172 55.803 0.002 0.000 0.877 143 Q CB 1.674 30.386 28.738 -0.044 0.000 1.253 143 Q HN 0.442 nan 8.270 nan 0.000 0.448 144 F N 1.969 121.844 119.950 -0.125 0.000 2.375 144 F HA 0.320 4.847 4.527 -0.000 0.000 0.361 144 F C -0.169 175.311 175.800 -0.533 0.000 1.117 144 F CA -0.813 56.980 58.000 -0.346 0.000 1.037 144 F CB 1.188 40.036 39.000 -0.253 0.000 1.192 144 F HN 0.153 nan 8.300 nan 0.000 0.452 145 V N 3.198 122.811 119.914 -0.502 0.000 2.370 145 V HA 0.254 4.374 4.120 -0.000 0.000 0.279 145 V C -0.964 174.829 176.094 -0.502 0.000 1.029 145 V CA -1.002 61.087 62.300 -0.350 0.000 0.870 145 V CB 0.714 32.425 31.823 -0.187 0.000 0.984 145 V HN 0.638 nan 8.190 nan 0.000 0.451 146 W N 3.909 125.262 121.300 0.088 0.000 2.329 146 W HA 0.510 5.170 4.660 0.000 0.000 0.312 146 W C 0.214 176.773 176.519 0.066 0.000 1.054 146 W CA -0.588 56.815 57.345 0.096 0.000 1.245 146 W CB 0.849 30.402 29.460 0.155 0.000 1.255 146 W HN 0.408 nan 8.180 nan 0.000 0.436 147 N N 4.386 123.222 118.700 0.226 0.000 2.422 147 N HA 0.322 5.061 4.740 -0.000 0.000 0.266 147 N C -0.735 174.777 175.510 0.003 0.000 1.007 147 N CA -0.387 52.700 53.050 0.063 0.000 0.941 147 N CB 1.555 40.084 38.487 0.070 0.000 1.115 147 N HN 0.191 nan 8.380 nan 0.000 0.492 148 I N 3.059 123.530 120.570 -0.165 0.000 2.336 148 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 148 I C -0.300 175.573 176.117 -0.406 0.000 0.991 148 I CA -0.515 60.695 61.300 -0.150 0.000 1.227 148 I CB 0.015 37.987 38.000 -0.046 0.000 1.366 148 I HN 0.313 nan 8.210 nan 0.000 0.466 149 Y N 3.162 123.337 120.300 -0.208 0.000 2.524 149 Y HA 0.669 5.218 4.550 -0.001 0.000 0.344 149 Y C 0.491 176.366 175.900 -0.042 0.000 1.012 149 Y CA -0.930 57.063 58.100 -0.179 0.000 1.068 149 Y CB 1.977 40.180 38.460 -0.428 0.000 1.249 149 Y HN 0.642 nan 8.280 nan 0.000 0.468 150 A N 1.587 124.518 122.820 0.184 0.000 2.331 150 A HA 0.333 4.653 4.320 -0.000 0.000 0.283 150 A C 0.345 178.055 177.584 0.211 0.000 1.142 150 A CA -0.557 51.567 52.037 0.146 0.000 0.812 150 A CB 0.282 19.340 19.000 0.096 0.000 1.074 150 A HN 0.881 nan 8.150 nan 0.000 0.497 151 N N 0.934 119.737 118.700 0.172 0.000 2.424 151 N HA 0.011 4.750 4.740 -0.000 0.000 0.178 151 N C -0.119 175.449 175.510 0.097 0.000 1.060 151 N CA 0.607 53.748 53.050 0.152 0.000 0.901 151 N CB 0.075 38.636 38.487 0.123 0.000 0.979 151 N HN 0.874 nan 8.380 nan 0.000 0.451 152 N N -0.761 117.989 118.700 0.084 0.000 2.825 152 N HA 0.133 4.872 4.740 -0.000 0.000 0.253 152 N C -1.679 173.870 175.510 0.064 0.000 1.426 152 N CA -0.503 52.585 53.050 0.065 0.000 0.851 152 N CB 0.946 39.462 38.487 0.050 0.000 1.470 152 N HN -0.323 nan 8.380 nan 0.000 0.517 153 D N 0.120 120.556 120.400 0.059 0.000 2.382 153 D HA 0.323 4.962 4.640 -0.000 0.000 0.245 153 D C -0.351 175.988 176.300 0.065 0.000 1.120 153 D CA 0.131 54.169 54.000 0.064 0.000 0.890 153 D CB 1.274 42.109 40.800 0.058 0.000 1.201 153 D HN 0.249 nan 8.370 nan 0.000 0.433 154 V N 2.537 122.500 119.914 0.082 0.000 2.459 154 V HA 0.370 4.490 4.120 -0.000 0.000 0.295 154 V C 0.083 176.247 176.094 0.117 0.000 1.029 154 V CA -0.778 61.583 62.300 0.101 0.000 0.874 154 V CB 1.973 33.871 31.823 0.125 0.000 0.985 154 V HN 0.223 nan 8.190 nan 0.000 0.438 155 V N 5.197 125.170 119.914 0.097 0.000 2.513 155 V HA 0.470 4.589 4.120 -0.000 0.000 0.299 155 V C -0.274 175.863 176.094 0.071 0.000 1.035 155 V CA -0.618 61.728 62.300 0.077 0.000 0.889 155 V CB 2.198 34.053 31.823 0.053 0.000 0.988 155 V HN 0.606 nan 8.190 nan 0.000 0.440 156 V N 7.289 127.230 119.914 0.045 0.000 2.311 156 V HA 0.339 4.459 4.120 -0.000 0.000 0.275 156 V C -2.239 173.857 176.094 0.004 0.000 1.022 156 V CA -1.829 60.477 62.300 0.010 0.000 0.830 156 V CB 1.375 33.170 31.823 -0.047 0.000 1.012 156 V HN 0.749 nan 8.190 nan 0.000 0.452 157 P HA 0.375 nan 4.420 nan 0.000 0.270 157 P C -0.025 177.274 177.300 -0.001 0.000 1.223 157 P CA 0.340 63.444 63.100 0.007 0.000 0.785 157 P CB 0.789 32.495 31.700 0.010 0.000 0.923 158 T N 0.000 114.554 114.554 0.001 0.000 3.816 158 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 158 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 158 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 158 T HN 0.000 nan 8.240 nan 0.000 0.658