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 3c6s_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSSSDGI TYLYWYLQKP GQSPHLLIYH DATA SEQUENCE LSNLASGVPD RFSSSGSGTD FTLRISRVEA EDVGIYYcAH NVELPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.286 176.300 -0.024 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 I N 1.416 121.947 120.570 -0.066 0.000 2.556 2 I HA 0.201 4.371 4.170 0.001 0.000 0.284 2 I C 0.188 176.301 176.117 -0.006 0.000 1.114 2 I CA -0.402 60.835 61.300 -0.104 0.000 1.418 2 I CB 0.818 38.604 38.000 -0.355 0.000 1.394 2 I HN 0.054 nan 8.210 nan 0.000 0.552 3 V N 7.486 127.407 119.914 0.013 0.000 2.394 3 V HA 0.330 4.451 4.120 0.001 0.000 0.282 3 V C 0.236 176.374 176.094 0.073 0.000 1.031 3 V CA -0.583 61.748 62.300 0.050 0.000 0.881 3 V CB 1.331 33.179 31.823 0.042 0.000 0.982 3 V HN 0.551 nan 8.190 nan 0.000 0.451 4 M N 4.003 123.666 119.600 0.105 0.000 2.101 4 M HA 0.412 4.893 4.480 0.001 0.000 0.340 4 M C -0.202 176.175 176.300 0.129 0.000 1.057 4 M CA -0.132 55.247 55.300 0.131 0.000 0.984 4 M CB 1.138 33.821 32.600 0.138 0.000 1.560 4 M HN 0.536 nan 8.290 nan 0.000 0.435 5 T N 4.826 119.455 114.554 0.124 0.000 2.770 5 T HA 0.634 4.985 4.350 0.001 0.000 0.283 5 T C -0.086 174.691 174.700 0.128 0.000 0.988 5 T CA -0.732 61.433 62.100 0.108 0.000 0.957 5 T CB 1.368 70.283 68.868 0.078 0.000 0.930 5 T HN 0.651 nan 8.240 nan 0.000 0.443 6 Q N 1.420 121.294 119.800 0.123 0.000 2.456 6 Q HA 0.800 5.141 4.340 0.001 0.000 0.284 6 Q C -1.199 174.850 176.000 0.080 0.000 1.061 6 Q CA -1.479 54.403 55.803 0.132 0.000 0.799 6 Q CB 1.905 30.758 28.738 0.191 0.000 1.445 6 Q HN 0.606 nan 8.270 nan 0.000 0.411 7 A N 0.746 123.610 122.820 0.073 0.000 2.425 7 A HA 0.519 4.840 4.320 0.001 0.000 0.249 7 A C 1.057 178.616 177.584 -0.042 0.000 1.084 7 A CA 0.263 52.323 52.037 0.039 0.000 0.781 7 A CB 0.391 19.432 19.000 0.069 0.000 1.019 7 A HN 0.983 nan 8.150 nan 0.000 0.490 8 A N 1.943 124.678 122.820 -0.142 0.000 1.972 8 A HA 0.202 4.522 4.320 0.001 0.000 0.219 8 A C 0.368 177.513 177.584 -0.731 0.000 1.169 8 A CA 1.051 52.790 52.037 -0.496 0.000 0.635 8 A CB -0.323 18.255 19.000 -0.703 0.000 0.810 8 A HN 0.712 nan 8.150 nan 0.000 0.446 9 F N -0.783 119.193 119.950 0.043 0.000 2.556 9 F HA 0.434 4.962 4.527 0.001 0.000 0.314 9 F C 0.616 176.440 175.800 0.039 0.000 1.106 9 F CA -0.499 57.527 58.000 0.042 0.000 0.911 9 F CB 1.904 40.924 39.000 0.033 0.000 1.190 9 F HN 0.060 nan 8.300 nan 0.000 0.448 10 S N 2.078 117.909 115.700 0.218 0.000 2.632 10 S HA 0.337 4.807 4.470 0.001 0.000 0.267 10 S C -0.217 174.455 174.600 0.120 0.000 1.276 10 S CA -1.055 57.216 58.200 0.119 0.000 0.998 10 S CB 0.626 63.866 63.200 0.067 0.000 0.953 10 S HN 0.564 nan 8.310 nan 0.000 0.547 11 N N 2.820 121.562 118.700 0.070 0.000 2.440 11 N HA 0.209 4.950 4.740 0.001 0.000 0.265 11 N C -2.576 172.966 175.510 0.055 0.000 1.239 11 N CA -0.750 52.332 53.050 0.054 0.000 0.909 11 N CB -0.069 38.437 38.487 0.030 0.000 1.066 11 N HN 0.506 nan 8.380 nan 0.000 0.474 12 P HA -0.031 nan 4.420 nan 0.000 0.264 12 P C -0.320 177.014 177.300 0.056 0.000 1.193 12 P CA 0.055 63.206 63.100 0.085 0.000 0.763 12 P CB 0.675 32.440 31.700 0.108 0.000 0.810 13 V N 4.256 124.197 119.914 0.045 0.000 2.487 13 V HA 0.293 4.414 4.120 0.001 0.000 0.298 13 V C -0.233 175.860 176.094 -0.001 0.000 1.028 13 V CA -0.352 61.954 62.300 0.009 0.000 0.860 13 V CB 1.839 33.652 31.823 -0.018 0.000 0.991 13 V HN 0.483 nan 8.190 nan 0.000 0.427 14 T N 7.811 122.359 114.554 -0.011 0.000 2.901 14 T HA 0.334 4.685 4.350 0.001 0.000 0.301 14 T C 0.232 174.908 174.700 -0.040 0.000 1.012 14 T CA 0.045 62.130 62.100 -0.025 0.000 1.135 14 T CB 0.369 69.226 68.868 -0.018 0.000 0.936 14 T HN 0.576 nan 8.240 nan 0.000 0.539 15 L N 2.648 123.840 121.223 -0.052 0.000 2.573 15 L HA 0.187 4.528 4.340 0.001 0.000 0.290 15 L C 1.698 178.539 176.870 -0.049 0.000 1.247 15 L CA 1.021 55.829 54.840 -0.053 0.000 0.876 15 L CB -0.078 41.946 42.059 -0.060 0.000 1.123 15 L HN 1.060 nan 8.230 nan 0.000 0.505 16 G N 0.961 109.730 108.800 -0.052 0.000 2.205 16 G HA2 -0.299 3.661 3.960 0.001 0.000 0.261 16 G HA3 -0.299 3.661 3.960 0.001 0.000 0.261 16 G C 0.300 175.166 174.900 -0.057 0.000 0.980 16 G CA 0.449 45.518 45.100 -0.053 0.000 0.632 16 G HN 0.841 nan 8.290 nan 0.000 0.533 17 T N -2.260 112.259 114.554 -0.059 0.000 2.922 17 T HA 0.740 5.090 4.350 0.001 0.000 0.281 17 T C 0.280 174.931 174.700 -0.083 0.000 1.005 17 T CA 0.414 62.477 62.100 -0.061 0.000 0.982 17 T CB 1.989 70.830 68.868 -0.046 0.000 1.158 17 T HN 0.914 nan 8.240 nan 0.000 0.566 18 S N -0.451 115.198 115.700 -0.084 0.000 2.585 18 S HA 0.676 5.147 4.470 0.001 0.000 0.277 18 S C -0.201 174.333 174.600 -0.109 0.000 1.241 18 S CA -0.525 57.608 58.200 -0.112 0.000 1.041 18 S CB -0.028 63.109 63.200 -0.104 0.000 0.987 18 S HN 1.133 nan 8.310 nan 0.000 0.512 19 A N 2.652 125.383 122.820 -0.149 0.000 2.330 19 A HA 0.823 5.143 4.320 0.001 0.000 0.329 19 A C -0.436 177.045 177.584 -0.171 0.000 1.135 19 A CA -0.686 51.265 52.037 -0.145 0.000 0.817 19 A CB 1.693 20.595 19.000 -0.164 0.000 1.269 19 A HN 0.760 nan 8.150 nan 0.000 0.469 20 S N 0.431 116.045 115.700 -0.143 0.000 2.677 20 S HA 0.630 5.101 4.470 0.001 0.000 0.283 20 S C -1.289 173.238 174.600 -0.122 0.000 1.159 20 S CA -0.390 57.731 58.200 -0.133 0.000 1.001 20 S CB 0.206 63.361 63.200 -0.075 0.000 1.032 20 S HN 0.515 nan 8.310 nan 0.000 0.487 21 I N 3.484 123.950 120.570 -0.173 0.000 2.436 21 I HA 0.395 4.566 4.170 0.001 0.000 0.289 21 I C -0.013 176.128 176.117 0.039 0.000 1.010 21 I CA -0.435 60.794 61.300 -0.119 0.000 1.098 21 I CB 2.220 40.047 38.000 -0.288 0.000 1.266 21 I HN 0.444 nan 8.210 nan 0.000 0.434 22 S N 4.417 120.215 115.700 0.162 0.000 2.565 22 S HA 0.579 5.050 4.470 0.001 0.000 0.290 22 S C -0.883 173.948 174.600 0.386 0.000 1.150 22 S CA -0.533 57.820 58.200 0.255 0.000 1.058 22 S CB 1.864 65.147 63.200 0.138 0.000 1.032 22 S HN 0.737 nan 8.310 nan 0.000 0.510 23 c N 3.581 122.435 118.600 0.422 0.000 2.880 23 c HA 0.775 5.345 4.570 0.001 0.000 0.320 23 c C -1.338 172.899 174.090 0.245 0.000 1.176 23 c CA -0.765 55.783 56.329 0.364 0.000 1.390 23 c CB 0.901 43.617 42.510 0.344 0.000 1.846 23 c HN 1.097 nan 8.230 nan 0.000 0.478 24 R N 3.390 123.981 120.500 0.152 0.000 2.807 24 R HA 0.825 5.166 4.340 0.001 0.000 0.276 24 R C -0.900 175.486 176.300 0.143 0.000 0.979 24 R CA -0.339 55.761 56.100 0.001 0.000 0.928 24 R CB 1.805 32.076 30.300 -0.048 0.000 1.191 24 R HN 0.589 nan 8.270 nan 0.000 0.471 25 S N -0.151 115.621 115.700 0.121 0.000 2.537 25 S HA 0.177 4.648 4.470 0.001 0.000 0.301 25 S C 0.782 175.413 174.600 0.052 0.000 1.092 25 S CA -0.594 57.705 58.200 0.165 0.000 1.048 25 S CB 1.510 64.892 63.200 0.303 0.000 1.053 25 S HN 0.724 nan 8.310 nan 0.000 0.501 26 S N 1.782 117.501 115.700 0.032 0.000 2.603 26 S HA 0.061 4.531 4.470 0.001 0.000 0.220 26 S C 1.050 175.645 174.600 -0.009 0.000 0.967 26 S CA 0.717 58.920 58.200 0.005 0.000 0.920 26 S CB -0.199 63.002 63.200 0.001 0.000 0.773 26 S HN 0.812 nan 8.310 nan 0.000 0.529 27 S N 0.584 116.328 115.700 0.073 0.000 2.590 27 S HA 0.042 4.513 4.470 0.001 0.000 0.281 27 S C 0.902 175.527 174.600 0.042 0.000 1.068 27 S CA 0.323 58.550 58.200 0.045 0.000 1.193 27 S CB -0.514 62.706 63.200 0.034 0.000 1.040 27 S HN 0.477 nan 8.310 nan 0.000 0.544 28 D N 1.935 122.372 120.400 0.062 0.000 2.378 28 D HA 0.319 4.960 4.640 0.001 0.000 0.227 28 D C 1.591 177.896 176.300 0.008 0.000 1.012 28 D CA 1.134 55.161 54.000 0.046 0.000 0.905 28 D CB -0.606 40.241 40.800 0.079 0.000 0.895 28 D HN 0.870 nan 8.370 nan 0.000 0.532 29 G N -0.144 108.658 108.800 0.004 0.000 2.234 29 G HA2 -0.258 3.703 3.960 0.001 0.000 0.235 29 G HA3 -0.258 3.703 3.960 0.001 0.000 0.235 29 G C 0.184 175.035 174.900 -0.081 0.000 0.997 29 G CA 0.035 45.119 45.100 -0.027 0.000 0.623 29 G HN 0.414 nan 8.290 nan 0.000 0.514 30 I N 2.273 122.750 120.570 -0.156 0.000 2.428 30 I HA 0.370 4.540 4.170 0.001 0.000 0.289 30 I C 0.345 176.235 176.117 -0.378 0.000 1.019 30 I CA -0.115 60.943 61.300 -0.403 0.000 1.351 30 I CB 1.478 38.976 38.000 -0.836 0.000 1.412 30 I HN 0.007 nan 8.210 nan 0.000 0.513 31 T N 6.073 120.437 114.554 -0.317 0.000 2.738 31 T HA 0.261 4.611 4.350 0.001 0.000 0.298 31 T C -0.258 174.306 174.700 -0.227 0.000 0.962 31 T CA -0.142 61.876 62.100 -0.136 0.000 0.972 31 T CB -0.095 68.768 68.868 -0.009 0.000 0.928 31 T HN 0.214 nan 8.240 nan 0.000 0.474 32 Y N 3.700 124.009 120.300 0.015 0.000 2.830 32 Y HA 0.292 4.842 4.550 0.001 0.000 0.371 32 Y C 0.380 176.361 175.900 0.135 0.000 1.246 32 Y CA -0.679 57.507 58.100 0.143 0.000 1.890 32 Y CB 0.037 38.635 38.460 0.229 0.000 1.995 32 Y HN 0.340 nan 8.280 nan 0.000 0.430 33 L N 2.198 123.382 121.223 -0.065 0.000 2.307 33 L HA 0.488 4.829 4.340 0.001 0.000 0.284 33 L C -1.556 175.119 176.870 -0.324 0.000 1.023 33 L CA -0.689 53.972 54.840 -0.298 0.000 0.810 33 L CB 0.918 42.513 42.059 -0.774 0.000 1.231 33 L HN 0.243 nan 8.230 nan 0.000 0.423 34 Y N 2.854 122.939 120.300 -0.358 0.000 2.499 34 Y HA 0.440 4.990 4.550 0.001 0.000 0.347 34 Y C -0.896 174.737 175.900 -0.444 0.000 0.987 34 Y CA -0.566 57.355 58.100 -0.298 0.000 1.044 34 Y CB 1.792 40.124 38.460 -0.213 0.000 1.245 34 Y HN 0.528 nan 8.280 nan 0.000 0.461 35 W N 2.094 123.318 121.300 -0.127 0.000 2.587 35 W HA 0.626 5.287 4.660 0.001 0.000 0.324 35 W C -1.467 174.878 176.519 -0.291 0.000 1.040 35 W CA -0.752 56.554 57.345 -0.065 0.000 1.222 35 W CB 1.125 30.601 29.460 0.026 0.000 1.381 35 W HN 0.333 nan 8.180 nan 0.000 0.483 36 Y N 2.894 123.427 120.300 0.388 0.000 2.468 36 Y HA 0.627 5.178 4.550 0.001 0.000 0.342 36 Y C -0.390 175.526 175.900 0.027 0.000 1.021 36 Y CA -1.383 56.807 58.100 0.150 0.000 1.079 36 Y CB 1.507 40.042 38.460 0.125 0.000 1.226 36 Y HN 0.153 nan 8.280 nan 0.000 0.460 37 L N 2.949 124.035 121.223 -0.229 0.000 2.333 37 L HA 0.477 4.818 4.340 0.001 0.000 0.280 37 L C -0.864 175.833 176.870 -0.288 0.000 1.004 37 L CA -0.665 53.886 54.840 -0.480 0.000 0.820 37 L CB 1.757 43.357 42.059 -0.764 0.000 1.247 37 L HN 0.735 nan 8.230 nan 0.000 0.416 38 Q N 4.664 124.418 119.800 -0.076 0.000 2.431 38 Q HA 0.357 4.697 4.340 0.001 0.000 0.249 38 Q C -0.839 175.165 176.000 0.006 0.000 1.025 38 Q CA -0.521 55.306 55.803 0.041 0.000 0.835 38 Q CB 0.730 29.572 28.738 0.174 0.000 1.207 38 Q HN 0.621 nan 8.270 nan 0.000 0.490 39 K N 3.511 123.935 120.400 0.040 0.000 2.219 39 K HA 0.273 4.594 4.320 0.001 0.000 0.258 39 K C -2.374 174.249 176.600 0.038 0.000 1.008 39 K CA -1.680 54.627 56.287 0.035 0.000 0.928 39 K CB 0.233 32.768 32.500 0.058 0.000 0.983 39 K HN 0.425 nan 8.250 nan 0.000 0.484 40 P HA -0.050 nan 4.420 nan 0.000 0.264 40 P C 0.472 177.789 177.300 0.028 0.000 1.193 40 P CA 0.788 63.910 63.100 0.037 0.000 0.763 40 P CB 0.476 32.198 31.700 0.036 0.000 0.810 41 G N 1.740 110.557 108.800 0.028 0.000 2.189 41 G HA2 -0.266 3.695 3.960 0.001 0.000 0.267 41 G HA3 -0.266 3.695 3.960 0.001 0.000 0.267 41 G C 0.115 175.022 174.900 0.012 0.000 0.975 41 G CA -0.017 45.094 45.100 0.017 0.000 0.644 41 G HN 0.592 nan 8.290 nan 0.000 0.537 42 Q N 0.168 119.979 119.800 0.020 0.000 2.195 42 Q HA 0.657 4.998 4.340 0.001 0.000 0.250 42 Q C 0.152 176.162 176.000 0.017 0.000 0.988 42 Q CA -0.471 55.344 55.803 0.020 0.000 0.911 42 Q CB 1.370 30.130 28.738 0.037 0.000 1.258 42 Q HN 0.240 nan 8.270 nan 0.000 0.475 43 S N 1.703 117.409 115.700 0.010 0.000 2.600 43 S HA 0.228 4.699 4.470 0.001 0.000 0.265 43 S C -2.205 172.411 174.600 0.026 0.000 1.325 43 S CA -0.899 57.295 58.200 -0.010 0.000 1.002 43 S CB -0.023 63.164 63.200 -0.021 0.000 0.921 43 S HN 0.364 nan 8.310 nan 0.000 0.554 44 P HA 0.169 nan 4.420 nan 0.000 0.269 44 P C -0.631 176.741 177.300 0.122 0.000 1.215 44 P CA 0.010 63.103 63.100 -0.011 0.000 0.780 44 P CB 0.308 31.885 31.700 -0.206 0.000 0.898 45 H N 0.588 119.733 119.070 0.126 0.000 2.851 45 H HA 0.405 4.962 4.556 0.001 0.000 0.372 45 H C -1.054 174.455 175.328 0.301 0.000 1.158 45 H CA -1.321 54.832 56.048 0.175 0.000 1.159 45 H CB 0.702 30.503 29.762 0.066 0.000 1.757 45 H HN 0.183 nan 8.280 nan 0.000 0.546 46 L N 2.466 123.915 121.223 0.377 0.000 2.513 46 L HA 0.019 4.359 4.340 0.001 0.000 0.272 46 L C 0.248 177.151 176.870 0.055 0.000 1.187 46 L CA 0.308 55.207 54.840 0.099 0.000 0.895 46 L CB -0.115 42.026 42.059 0.137 0.000 1.147 46 L HN 0.771 nan 8.230 nan 0.000 0.483 47 L N 4.822 125.998 121.223 -0.078 0.000 2.356 47 L HA 0.289 4.630 4.340 0.001 0.000 0.193 47 L C 0.013 176.885 176.870 0.003 0.000 1.087 47 L CA 0.097 54.898 54.840 -0.064 0.000 0.817 47 L CB 0.248 42.226 42.059 -0.134 0.000 1.035 47 L HN 0.444 nan 8.230 nan 0.000 0.482 48 I N -0.348 120.244 120.570 0.036 0.000 2.582 48 I HA 0.261 4.431 4.170 0.001 0.000 0.292 48 I C -1.120 174.965 176.117 -0.054 0.000 1.066 48 I CA -0.572 60.741 61.300 0.023 0.000 1.053 48 I CB 1.735 39.838 38.000 0.172 0.000 1.241 48 I HN 0.045 nan 8.210 nan 0.000 0.421 49 Y N 1.897 122.028 120.300 -0.280 0.000 2.536 49 Y HA 0.547 5.098 4.550 0.001 0.000 0.347 49 Y C 0.372 175.919 175.900 -0.588 0.000 1.000 49 Y CA -1.160 56.523 58.100 -0.694 0.000 1.051 49 Y CB 0.849 38.978 38.460 -0.551 0.000 1.259 49 Y HN 0.706 nan 8.280 nan 0.000 0.468 50 H N 2.671 121.269 119.070 -0.787 0.000 2.791 50 H HA -0.246 4.311 4.556 0.001 0.000 0.302 50 H C 0.664 175.744 175.328 -0.413 0.000 1.198 50 H CA 0.512 56.241 56.048 -0.530 0.000 1.145 50 H CB -0.716 28.848 29.762 -0.329 0.000 1.385 50 H HN 0.890 nan 8.280 nan 0.000 0.409 51 L N -2.028 119.030 121.223 -0.276 0.000 3.271 51 L HA -0.356 3.985 4.340 0.001 0.000 0.385 51 L C 0.959 177.789 176.870 -0.066 0.000 0.696 51 L CA 2.692 57.446 54.840 -0.144 0.000 3.118 51 L CB -1.455 40.555 42.059 -0.080 0.000 0.639 51 L HN 0.320 nan 8.230 nan 0.000 0.752 52 S N -0.766 114.848 115.700 -0.144 0.000 2.893 52 S HA 0.375 4.846 4.470 0.001 0.000 0.258 52 S C 0.047 174.525 174.600 -0.203 0.000 1.034 52 S CA -0.235 57.899 58.200 -0.110 0.000 1.167 52 S CB 0.287 63.449 63.200 -0.064 0.000 1.137 52 S HN 0.492 nan 8.310 nan 0.000 0.650 53 N N 2.116 120.565 118.700 -0.419 0.000 2.434 53 N HA 0.419 5.160 4.740 0.001 0.000 0.272 53 N C -0.941 174.247 175.510 -0.537 0.000 1.040 53 N CA -0.362 52.328 53.050 -0.599 0.000 0.956 53 N CB 0.931 38.724 38.487 -1.156 0.000 1.108 53 N HN 0.085 nan 8.380 nan 0.000 0.481 54 L N 1.750 122.836 121.223 -0.230 0.000 2.367 54 L HA 0.283 4.624 4.340 0.001 0.000 0.275 54 L C 1.104 178.022 176.870 0.080 0.000 1.129 54 L CA -0.181 54.623 54.840 -0.059 0.000 0.839 54 L CB 0.200 42.265 42.059 0.010 0.000 1.133 54 L HN 0.545 nan 8.230 nan 0.000 0.453 55 A N 2.550 125.470 122.820 0.166 0.000 2.448 55 A HA 0.280 4.601 4.320 0.001 0.000 0.239 55 A C 0.620 178.282 177.584 0.129 0.000 1.080 55 A CA -0.154 52.017 52.037 0.224 0.000 0.779 55 A CB 0.058 19.156 19.000 0.164 0.000 1.026 55 A HN 0.683 nan 8.150 nan 0.000 0.499 56 S N -0.173 115.589 115.700 0.103 0.000 2.552 56 S HA 0.400 4.871 4.470 0.001 0.000 0.289 56 S C 1.442 176.071 174.600 0.047 0.000 1.304 56 S CA 1.146 59.385 58.200 0.065 0.000 1.063 56 S CB -0.249 62.977 63.200 0.043 0.000 0.848 56 S HN 2.451 nan 8.310 nan 0.000 0.499 57 G N 2.801 111.625 108.800 0.040 0.000 2.176 57 G HA2 -0.225 3.735 3.960 0.001 0.000 0.253 57 G HA3 -0.225 3.735 3.960 0.001 0.000 0.253 57 G C 0.087 175.009 174.900 0.036 0.000 0.979 57 G CA 0.070 45.187 45.100 0.028 0.000 0.641 57 G HN 0.999 nan 8.290 nan 0.000 0.530 58 V N 2.775 122.716 119.914 0.046 0.000 2.530 58 V HA 0.433 4.554 4.120 0.001 0.000 0.282 58 V C -1.174 174.988 176.094 0.114 0.000 1.048 58 V CA -1.204 61.124 62.300 0.046 0.000 0.997 58 V CB 1.167 32.991 31.823 0.001 0.000 0.987 58 V HN 0.188 nan 8.190 nan 0.000 0.477 59 P HA 0.114 nan 4.420 nan 0.000 0.269 59 P C 0.219 177.654 177.300 0.226 0.000 1.209 59 P CA -0.247 62.978 63.100 0.210 0.000 0.776 59 P CB 0.454 32.307 31.700 0.255 0.000 0.876 60 D N 1.896 122.365 120.400 0.115 0.000 2.363 60 D HA -0.100 4.541 4.640 0.001 0.000 0.226 60 D C 1.161 177.477 176.300 0.028 0.000 1.020 60 D CA 0.590 54.635 54.000 0.074 0.000 0.892 60 D CB -0.324 40.497 40.800 0.036 0.000 0.900 60 D HN 0.259 nan 8.370 nan 0.000 0.531 61 R N -0.786 119.710 120.500 -0.006 0.000 2.193 61 R HA 0.008 4.349 4.340 0.001 0.000 0.229 61 R C 0.134 176.251 176.300 -0.304 0.000 1.110 61 R CA 0.496 56.490 56.100 -0.176 0.000 0.988 61 R CB -0.228 29.901 30.300 -0.285 0.000 0.871 61 R HN 0.182 nan 8.270 nan 0.000 0.458 62 F N 0.447 120.374 119.950 -0.038 0.000 2.396 62 F HA 0.174 4.701 4.527 0.001 0.000 0.343 62 F C 0.644 176.400 175.800 -0.073 0.000 1.104 62 F CA -0.198 57.763 58.000 -0.065 0.000 1.161 62 F CB 1.417 40.397 39.000 -0.033 0.000 1.146 62 F HN -0.095 nan 8.300 nan 0.000 0.522 63 S N 0.993 116.718 115.700 0.041 0.000 2.588 63 S HA 0.788 5.259 4.470 0.001 0.000 0.269 63 S C -1.011 173.578 174.600 -0.018 0.000 1.157 63 S CA -0.896 57.309 58.200 0.008 0.000 0.824 63 S CB 1.850 65.039 63.200 -0.018 0.000 1.126 63 S HN 0.644 nan 8.310 nan 0.000 0.464 64 S N 0.324 116.036 115.700 0.020 0.000 2.533 64 S HA 0.848 5.319 4.470 0.001 0.000 0.271 64 S C -1.192 173.472 174.600 0.108 0.000 1.143 64 S CA 0.024 58.276 58.200 0.087 0.000 0.891 64 S CB 1.238 64.559 63.200 0.202 0.000 1.105 64 S HN 1.913 nan 8.310 nan 0.000 0.468 65 S N 2.077 117.871 115.700 0.157 0.000 2.607 65 S HA 1.026 5.497 4.470 0.001 0.000 0.273 65 S C -0.086 174.648 174.600 0.223 0.000 1.148 65 S CA -0.269 58.013 58.200 0.136 0.000 0.833 65 S CB 1.171 64.418 63.200 0.078 0.000 1.130 65 S HN 1.865 nan 8.310 nan 0.000 0.470 66 G N 0.391 109.308 108.800 0.195 0.000 2.316 66 G HA2 0.516 4.476 3.960 0.001 0.000 0.296 66 G HA3 0.516 4.476 3.960 0.001 0.000 0.296 66 G C -0.505 174.488 174.900 0.155 0.000 1.399 66 G CA -0.094 45.140 45.100 0.225 0.000 0.833 66 G HN 1.495 nan 8.290 nan 0.000 0.565 67 S N -1.067 114.667 115.700 0.057 0.000 2.481 67 S HA 0.615 5.086 4.470 0.001 0.000 0.267 67 S C 1.867 176.553 174.600 0.144 0.000 1.174 67 S CA 0.668 58.892 58.200 0.040 0.000 1.027 67 S CB 0.740 63.914 63.200 -0.043 0.000 1.117 67 S HN 1.894 nan 8.310 nan 0.000 0.495 68 G N -0.248 108.613 108.800 0.101 0.000 2.534 68 G HA2 0.090 4.051 3.960 0.001 0.000 0.217 68 G HA3 0.090 4.051 3.960 0.001 0.000 0.217 68 G C 1.145 176.159 174.900 0.190 0.000 1.128 68 G CA 1.061 46.273 45.100 0.185 0.000 0.784 68 G HN 0.949 nan 8.290 nan 0.000 0.542 69 T N -4.298 110.178 114.554 -0.129 0.000 2.958 69 T HA 0.235 4.585 4.350 0.001 0.000 0.256 69 T C -0.019 174.130 174.700 -0.918 0.000 0.983 69 T CA -0.198 61.707 62.100 -0.325 0.000 0.924 69 T CB 0.879 69.658 68.868 -0.149 0.000 1.136 69 T HN -0.009 nan 8.240 nan 0.000 0.506 70 D N 0.902 120.673 120.400 -1.048 0.000 2.629 70 D HA 0.554 5.195 4.640 0.001 0.000 0.250 70 D C -1.517 174.284 176.300 -0.831 0.000 1.126 70 D CA -0.276 53.209 54.000 -0.859 0.000 0.852 70 D CB 2.009 42.609 40.800 -0.334 0.000 1.335 70 D HN 0.229 nan 8.370 nan 0.000 0.518 71 F N -0.130 119.889 119.950 0.114 0.000 2.588 71 F HA 0.502 5.029 4.527 0.001 0.000 0.314 71 F C 0.281 176.250 175.800 0.282 0.000 1.069 71 F CA -0.783 57.331 58.000 0.190 0.000 0.931 71 F CB 2.176 41.289 39.000 0.189 0.000 1.260 71 F HN -0.104 nan 8.300 nan 0.000 0.465 72 T N 2.972 117.803 114.554 0.462 0.000 3.050 72 T HA 0.403 4.753 4.350 0.001 0.000 0.310 72 T C -1.383 173.396 174.700 0.132 0.000 0.978 72 T CA -0.358 61.898 62.100 0.259 0.000 1.013 72 T CB 1.262 70.199 68.868 0.114 0.000 1.000 72 T HN 0.509 nan 8.240 nan 0.000 0.447 73 L N 3.858 124.983 121.223 -0.163 0.000 2.290 73 L HA 0.635 4.975 4.340 0.001 0.000 0.284 73 L C 0.177 176.846 176.870 -0.336 0.000 1.078 73 L CA -0.097 54.425 54.840 -0.530 0.000 0.815 73 L CB 0.476 41.688 42.059 -1.412 0.000 1.162 73 L HN 0.562 nan 8.230 nan 0.000 0.435 74 R N 5.135 125.493 120.500 -0.235 0.000 2.562 74 R HA 0.686 5.027 4.340 0.001 0.000 0.298 74 R C -1.392 174.747 176.300 -0.269 0.000 0.961 74 R CA -0.606 55.367 56.100 -0.212 0.000 0.881 74 R CB 1.076 31.293 30.300 -0.138 0.000 1.159 74 R HN 0.745 nan 8.270 nan 0.000 0.450 75 I N 3.839 124.206 120.570 -0.339 0.000 2.382 75 I HA 0.159 4.330 4.170 0.001 0.000 0.286 75 I C 1.162 177.075 176.117 -0.341 0.000 1.002 75 I CA -0.444 60.550 61.300 -0.510 0.000 1.135 75 I CB 2.132 39.770 38.000 -0.604 0.000 1.288 75 I HN 0.794 nan 8.210 nan 0.000 0.448 76 S N 5.403 120.920 115.700 -0.304 0.000 2.362 76 S HA 0.074 4.544 4.470 0.001 0.000 0.221 76 S C 1.069 175.574 174.600 -0.159 0.000 1.032 76 S CA 0.464 58.550 58.200 -0.189 0.000 0.973 76 S CB -0.011 63.101 63.200 -0.147 0.000 0.849 76 S HN 0.657 nan 8.310 nan 0.000 0.465 77 R N 1.298 121.694 120.500 -0.173 0.000 2.547 77 R HA 0.475 4.816 4.340 0.001 0.000 0.280 77 R C -1.513 174.707 176.300 -0.134 0.000 1.630 77 R CA -0.310 55.716 56.100 -0.124 0.000 1.470 77 R CB 1.638 31.883 30.300 -0.092 0.000 1.178 77 R HN 0.113 nan 8.270 nan 0.000 0.591 78 V N 2.564 122.397 119.914 -0.134 0.000 2.644 78 V HA -0.094 4.026 4.120 0.001 0.000 0.305 78 V C 0.710 176.767 176.094 -0.061 0.000 1.053 78 V CA 0.803 63.036 62.300 -0.112 0.000 1.186 78 V CB 0.302 32.071 31.823 -0.091 0.000 0.895 78 V HN 0.587 nan 8.190 nan 0.000 0.490 79 E N 2.949 123.131 120.200 -0.030 0.000 2.222 79 E HA 0.575 4.926 4.350 0.001 0.000 0.267 79 E C 0.987 177.596 176.600 0.015 0.000 0.963 79 E CA -0.279 56.118 56.400 -0.005 0.000 0.837 79 E CB 1.718 31.427 29.700 0.016 0.000 1.183 79 E HN 0.624 nan 8.360 nan 0.000 0.403 80 A N 2.050 124.869 122.820 -0.001 0.000 1.917 80 A HA -0.282 4.038 4.320 0.001 0.000 0.219 80 A C 1.916 179.512 177.584 0.021 0.000 1.182 80 A CA 2.272 54.304 52.037 -0.009 0.000 0.633 80 A CB -0.803 18.178 19.000 -0.031 0.000 0.819 80 A HN 0.809 nan 8.150 nan 0.000 0.448 81 E N -0.230 119.993 120.200 0.039 0.000 2.401 81 E HA -0.176 4.175 4.350 0.001 0.000 0.199 81 E C 0.485 177.155 176.600 0.118 0.000 1.023 81 E CA 1.202 57.639 56.400 0.062 0.000 0.859 81 E CB -0.289 29.447 29.700 0.061 0.000 0.780 81 E HN 0.505 nan 8.360 nan 0.000 0.523 82 D N 1.344 121.840 120.400 0.160 0.000 2.363 82 D HA -0.034 4.606 4.640 0.001 0.000 0.220 82 D C 0.633 177.098 176.300 0.275 0.000 0.994 82 D CA 0.612 54.782 54.000 0.284 0.000 0.890 82 D CB 0.023 41.007 40.800 0.308 0.000 0.906 82 D HN 0.256 nan 8.370 nan 0.000 0.530 83 V N -1.057 118.955 119.914 0.163 0.000 2.694 83 V HA 0.532 4.652 4.120 0.001 0.000 0.306 83 V C 0.835 176.993 176.094 0.108 0.000 1.054 83 V CA 0.188 62.575 62.300 0.145 0.000 1.161 83 V CB 0.461 32.329 31.823 0.075 0.000 0.916 83 V HN 0.259 nan 8.190 nan 0.000 0.490 84 G N 3.299 112.165 108.800 0.111 0.000 2.343 84 G HA2 0.348 4.309 3.960 0.001 0.000 0.289 84 G HA3 0.348 4.309 3.960 0.001 0.000 0.289 84 G C -1.423 173.473 174.900 -0.007 0.000 1.295 84 G CA -0.731 44.368 45.100 -0.002 0.000 0.869 84 G HN 0.903 nan 8.290 nan 0.000 0.522 85 I N 0.627 121.123 120.570 -0.124 0.000 2.339 85 I HA 0.393 4.564 4.170 0.001 0.000 0.290 85 I C -0.990 174.919 176.117 -0.347 0.000 0.994 85 I CA -0.704 60.481 61.300 -0.192 0.000 1.191 85 I CB 1.523 39.362 38.000 -0.267 0.000 1.343 85 I HN 0.371 nan 8.210 nan 0.000 0.458 86 Y N 5.784 125.988 120.300 -0.160 0.000 2.341 86 Y HA 0.409 4.959 4.550 0.001 0.000 0.340 86 Y C -0.567 175.359 175.900 0.042 0.000 0.997 86 Y CA -0.359 57.760 58.100 0.032 0.000 1.149 86 Y CB 0.725 39.218 38.460 0.055 0.000 1.171 86 Y HN 0.345 nan 8.280 nan 0.000 0.494 87 Y N 2.080 122.644 120.300 0.441 0.000 2.377 87 Y HA 0.490 5.041 4.550 0.001 0.000 0.339 87 Y C 0.268 176.425 175.900 0.430 0.000 1.011 87 Y CA -1.354 56.987 58.100 0.402 0.000 1.093 87 Y CB 1.125 39.765 38.460 0.299 0.000 1.201 87 Y HN 0.678 nan 8.280 nan 0.000 0.455 88 c N 1.005 119.788 118.600 0.305 0.000 2.370 88 c HA 1.005 5.576 4.570 0.001 0.000 0.354 88 c C 0.094 174.219 174.090 0.058 0.000 1.218 88 c CA -0.681 55.526 56.329 -0.203 0.000 2.154 88 c CB 0.050 42.178 42.510 -0.637 0.000 2.391 88 c HN 1.008 nan 8.230 nan 0.000 0.540 89 A N 1.944 124.728 122.820 -0.060 0.000 2.587 89 A HA 0.838 5.159 4.320 0.001 0.000 0.293 89 A C -0.638 176.868 177.584 -0.130 0.000 1.087 89 A CA -0.512 51.441 52.037 -0.139 0.000 0.692 89 A CB 1.101 20.002 19.000 -0.165 0.000 1.291 89 A HN 1.276 nan 8.150 nan 0.000 0.407 90 H N 0.228 119.180 119.070 -0.197 0.000 2.615 90 H HA 0.587 5.143 4.556 0.001 0.000 0.346 90 H C -1.065 174.185 175.328 -0.130 0.000 1.200 90 H CA -0.659 55.338 56.048 -0.085 0.000 1.264 90 H CB 1.946 31.666 29.762 -0.070 0.000 1.699 90 H HN 0.693 nan 8.280 nan 0.000 0.567 91 N N 1.523 120.295 118.700 0.121 0.000 2.664 91 N HA 0.143 4.883 4.740 0.001 0.000 0.287 91 N C -0.063 175.457 175.510 0.016 0.000 1.869 91 N CA -0.070 52.971 53.050 -0.016 0.000 0.832 91 N CB 0.700 39.169 38.487 -0.029 0.000 1.293 91 N HN 0.447 nan 8.380 nan 0.000 0.498 92 V N -1.894 118.134 119.914 0.190 0.000 3.556 92 V HA 0.402 4.522 4.120 0.001 0.000 0.287 92 V C 0.041 176.127 176.094 -0.013 0.000 1.422 92 V CA 0.195 62.488 62.300 -0.011 0.000 1.038 92 V CB -0.227 31.603 31.823 0.013 0.000 0.850 92 V HN 0.463 nan 8.190 nan 0.000 0.437 93 E N 0.096 120.343 120.200 0.078 0.000 2.422 93 E HA 0.538 4.889 4.350 0.001 0.000 0.280 93 E C -1.679 174.965 176.600 0.072 0.000 1.091 93 E CA -1.101 55.320 56.400 0.035 0.000 0.849 93 E CB 1.216 30.914 29.700 -0.002 0.000 1.353 93 E HN 0.180 nan 8.360 nan 0.000 0.449 94 L N 1.217 122.451 121.223 0.017 0.000 2.343 94 L HA 0.557 4.897 4.340 0.001 0.000 0.275 94 L C -1.941 174.943 176.870 0.024 0.000 1.056 94 L CA -2.093 52.753 54.840 0.010 0.000 0.804 94 L CB 0.723 42.771 42.059 -0.019 0.000 1.203 94 L HN 0.521 nan 8.230 nan 0.000 0.440 95 P HA 0.185 nan 4.420 nan 0.000 0.275 95 P C -1.048 176.260 177.300 0.013 0.000 1.228 95 P CA -0.478 62.630 63.100 0.014 0.000 0.786 95 P CB 0.543 32.254 31.700 0.019 0.000 0.927 96 R N 1.060 121.493 120.500 -0.112 0.000 2.442 96 R HA 0.398 4.739 4.340 0.001 0.000 0.291 96 R C 0.621 176.716 176.300 -0.342 0.000 1.069 96 R CA -0.017 55.865 56.100 -0.363 0.000 1.022 96 R CB 0.057 30.119 30.300 -0.396 0.000 0.976 96 R HN 0.584 nan 8.270 nan 0.000 0.443 97 T N -0.343 113.922 114.554 -0.483 0.000 2.906 97 T HA 0.653 5.004 4.350 0.001 0.000 0.295 97 T C -0.618 173.778 174.700 -0.507 0.000 1.061 97 T CA -0.791 61.161 62.100 -0.246 0.000 1.000 97 T CB 1.187 70.109 68.868 0.090 0.000 1.103 97 T HN 0.316 nan 8.240 nan 0.000 0.486 98 F N 0.130 120.082 119.950 0.003 0.000 2.546 98 F HA 0.698 5.226 4.527 0.001 0.000 0.320 98 F C 1.171 177.033 175.800 0.102 0.000 1.076 98 F CA -0.768 57.249 58.000 0.029 0.000 0.928 98 F CB 1.879 40.850 39.000 -0.048 0.000 1.189 98 F HN 1.033 nan 8.300 nan 0.000 0.465 99 G N 0.204 109.201 108.800 0.329 0.000 2.684 99 G HA2 0.346 4.307 3.960 0.001 0.000 0.255 99 G HA3 0.346 4.307 3.960 0.001 0.000 0.255 99 G C 0.990 176.096 174.900 0.343 0.000 1.219 99 G CA -0.159 45.110 45.100 0.282 0.000 0.901 99 G HN 0.964 nan 8.290 nan 0.000 0.548 100 G N -1.300 107.633 108.800 0.222 0.000 2.650 100 G HA2 0.473 4.434 3.960 0.001 0.000 0.214 100 G HA3 0.473 4.434 3.960 0.001 0.000 0.214 100 G C 0.970 175.938 174.900 0.113 0.000 1.136 100 G CA 0.921 46.130 45.100 0.182 0.000 0.789 100 G HN 1.998 nan 8.290 nan 0.000 0.536 101 G N -1.621 107.178 108.800 -0.002 0.000 2.788 101 G HA2 0.124 4.085 3.960 0.001 0.000 0.686 101 G HA3 0.124 4.085 3.960 0.001 0.000 0.686 101 G C -0.557 174.202 174.900 -0.234 0.000 1.147 101 G CA -0.391 44.431 45.100 -0.463 0.000 0.755 101 G HN 0.532 nan 8.290 nan 0.000 0.634 102 T N 2.537 117.011 114.554 -0.133 0.000 2.792 102 T HA 0.516 4.866 4.350 0.001 0.000 0.280 102 T C 0.371 175.075 174.700 0.007 0.000 0.990 102 T CA -0.562 61.510 62.100 -0.047 0.000 0.960 102 T CB 1.608 70.515 68.868 0.065 0.000 0.939 102 T HN 0.682 nan 8.240 nan 0.000 0.439 103 K N 3.459 123.841 120.400 -0.030 0.000 2.276 103 K HA 0.340 4.661 4.320 0.001 0.000 0.285 103 K C -0.471 176.247 176.600 0.197 0.000 1.062 103 K CA -0.758 55.591 56.287 0.104 0.000 0.918 103 K CB 0.453 33.035 32.500 0.137 0.000 1.055 103 K HN 0.357 nan 8.250 nan 0.000 0.477 104 L N 4.328 125.697 121.223 0.244 0.000 2.313 104 L HA 0.181 4.522 4.340 0.001 0.000 0.282 104 L C -0.404 176.582 176.870 0.194 0.000 1.092 104 L CA 0.585 55.543 54.840 0.197 0.000 0.831 104 L CB 0.823 43.032 42.059 0.249 0.000 1.159 104 L HN 0.658 nan 8.230 nan 0.000 0.442 105 E N 5.260 125.566 120.200 0.177 0.000 2.158 105 E HA 0.320 4.671 4.350 0.001 0.000 0.271 105 E C -1.047 175.639 176.600 0.143 0.000 0.911 105 E CA -0.874 55.641 56.400 0.193 0.000 0.767 105 E CB 1.128 30.965 29.700 0.228 0.000 1.120 105 E HN 0.497 nan 8.360 nan 0.000 0.405 106 I N 3.934 124.576 120.570 0.120 0.000 2.395 106 I HA 0.175 4.346 4.170 0.001 0.000 0.289 106 I C 0.356 176.508 176.117 0.057 0.000 1.023 106 I CA -0.269 61.058 61.300 0.045 0.000 1.350 106 I CB 0.986 38.967 38.000 -0.031 0.000 1.409 106 I HN 0.453 nan 8.210 nan 0.000 0.507 107 K N 7.677 128.091 120.400 0.023 0.000 2.227 107 K HA 0.507 4.828 4.320 0.001 0.000 0.280 107 K C -0.285 176.191 176.600 -0.207 0.000 1.041 107 K CA -0.522 55.769 56.287 0.008 0.000 0.905 107 K CB 1.086 33.641 32.500 0.091 0.000 1.068 107 K HN 0.770 nan 8.250 nan 0.000 0.470 108 R N 2.094 122.262 120.500 -0.552 0.000 2.922 108 R HA 0.664 5.005 4.340 0.001 0.000 0.256 108 R C -1.063 175.073 176.300 -0.272 0.000 1.138 108 R CA -1.129 54.712 56.100 -0.432 0.000 0.995 108 R CB 0.684 30.681 30.300 -0.505 0.000 1.226 108 R HN 0.449 nan 8.270 nan 0.000 0.481 109 A N 1.189 123.939 122.820 -0.118 0.000 2.498 109 A HA 0.154 4.475 4.320 0.001 0.000 0.239 109 A C -0.609 177.054 177.584 0.132 0.000 1.068 109 A CA -0.189 51.861 52.037 0.021 0.000 0.766 109 A CB -0.245 18.765 19.000 0.016 0.000 1.003 109 A HN 0.670 nan 8.150 nan 0.000 0.497 110 D N 0.488 121.027 120.400 0.232 0.000 2.478 110 D HA 0.409 5.049 4.640 0.001 0.000 0.234 110 D C 0.161 176.624 176.300 0.272 0.000 1.154 110 D CA 1.681 55.880 54.000 0.332 0.000 0.874 110 D CB 0.681 41.623 40.800 0.236 0.000 1.198 110 D HN 0.789 nan 8.370 nan 0.000 0.455 111 A N 0.921 123.955 122.820 0.357 0.000 2.437 111 A HA 0.665 4.985 4.320 0.001 0.000 0.293 111 A C -0.359 177.403 177.584 0.297 0.000 1.038 111 A CA -0.650 51.546 52.037 0.265 0.000 0.708 111 A CB 1.323 20.450 19.000 0.211 0.000 1.251 111 A HN 0.569 nan 8.150 nan 0.000 0.409 112 A N 3.844 126.796 122.820 0.221 0.000 2.425 112 A HA 0.671 4.991 4.320 0.001 0.000 0.242 112 A C -2.143 175.496 177.584 0.090 0.000 1.077 112 A CA -1.033 51.099 52.037 0.158 0.000 0.781 112 A CB -0.412 18.665 19.000 0.127 0.000 1.020 112 A HN 0.604 nan 8.150 nan 0.000 0.494 113 P HA 0.177 nan 4.420 nan 0.000 0.275 113 P C -0.487 176.846 177.300 0.055 0.000 1.228 113 P CA 0.068 63.203 63.100 0.059 0.000 0.786 113 P CB 0.564 32.187 31.700 -0.128 0.000 0.927 114 T N 2.102 116.711 114.554 0.091 0.000 2.728 114 T HA 0.301 4.652 4.350 0.001 0.000 0.296 114 T C 0.079 174.822 174.700 0.072 0.000 0.940 114 T CA -0.254 61.887 62.100 0.068 0.000 1.013 114 T CB 0.216 69.130 68.868 0.076 0.000 0.912 114 T HN 0.091 nan 8.240 nan 0.000 0.484 115 V N 3.705 123.636 119.914 0.029 0.000 2.398 115 V HA 0.533 4.654 4.120 0.001 0.000 0.286 115 V C 0.089 176.169 176.094 -0.023 0.000 1.026 115 V CA -0.678 61.626 62.300 0.007 0.000 0.868 115 V CB 1.762 33.556 31.823 -0.048 0.000 0.982 115 V HN 0.890 nan 8.190 nan 0.000 0.443 116 S N 4.927 120.611 115.700 -0.026 0.000 2.500 116 S HA 0.707 5.177 4.470 0.001 0.000 0.301 116 S C -0.597 173.790 174.600 -0.355 0.000 1.092 116 S CA -0.418 57.653 58.200 -0.215 0.000 1.030 116 S CB 1.864 64.966 63.200 -0.163 0.000 1.031 116 S HN 0.674 nan 8.310 nan 0.000 0.483 117 I N 2.663 122.945 120.570 -0.478 0.000 2.530 117 I HA 0.624 4.795 4.170 0.001 0.000 0.297 117 I C -1.852 173.909 176.117 -0.593 0.000 1.011 117 I CA -1.073 60.046 61.300 -0.302 0.000 1.107 117 I CB 1.009 39.019 38.000 0.016 0.000 1.285 117 I HN 0.572 nan 8.210 nan 0.000 0.436 118 F N 7.400 127.294 119.950 -0.094 0.000 2.536 118 F HA 0.498 5.025 4.527 0.001 0.000 0.322 118 F C -2.263 173.353 175.800 -0.306 0.000 1.144 118 F CA -1.924 55.941 58.000 -0.224 0.000 0.924 118 F CB 1.500 40.350 39.000 -0.249 0.000 1.181 118 F HN 0.264 nan 8.300 nan 0.000 0.438 119 P HA 0.250 nan 4.420 nan 0.000 0.276 119 P C -2.613 174.531 177.300 -0.259 0.000 1.261 119 P CA -1.622 61.145 63.100 -0.556 0.000 0.800 119 P CB -0.147 31.002 31.700 -0.919 0.000 1.066 120 P HA -0.004 nan 4.420 nan 0.000 0.266 120 P C 0.039 177.231 177.300 -0.181 0.000 1.193 120 P CA 0.321 63.248 63.100 -0.288 0.000 0.770 120 P CB -0.051 31.351 31.700 -0.498 0.000 0.836 121 S N 0.535 116.149 115.700 -0.144 0.000 2.592 121 S HA 0.120 4.590 4.470 0.001 0.000 0.271 121 S C 1.524 176.076 174.600 -0.080 0.000 1.326 121 S CA 0.059 58.201 58.200 -0.097 0.000 1.024 121 S CB 0.390 63.537 63.200 -0.088 0.000 0.921 121 S HN 0.511 nan 8.310 nan 0.000 0.527 122 S N 1.356 117.026 115.700 -0.050 0.000 2.383 122 S HA -0.215 4.256 4.470 0.001 0.000 0.229 122 S C 1.389 175.968 174.600 -0.035 0.000 1.030 122 S CA 1.354 59.535 58.200 -0.032 0.000 1.002 122 S CB -0.871 62.319 63.200 -0.016 0.000 0.829 122 S HN 0.801 nan 8.310 nan 0.000 0.467 123 E N 1.531 121.707 120.200 -0.040 0.000 2.049 123 E HA -0.204 4.147 4.350 0.001 0.000 0.198 123 E C 2.314 178.886 176.600 -0.047 0.000 1.007 123 E CA 1.680 58.057 56.400 -0.038 0.000 0.809 123 E CB -0.413 29.263 29.700 -0.041 0.000 0.749 123 E HN 0.744 nan 8.360 nan 0.000 0.450 124 Q N 0.161 119.922 119.800 -0.066 0.000 2.084 124 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 124 Q C 2.160 178.115 176.000 -0.074 0.000 0.978 124 Q CA 1.148 56.904 55.803 -0.078 0.000 0.844 124 Q CB -0.078 28.595 28.738 -0.109 0.000 0.898 124 Q HN 0.307 nan 8.270 nan 0.000 0.426 125 L N -0.192 120.986 121.223 -0.075 0.000 2.083 125 L HA -0.165 4.176 4.340 0.001 0.000 0.209 125 L C 2.440 179.299 176.870 -0.019 0.000 1.083 125 L CA 1.365 56.177 54.840 -0.048 0.000 0.752 125 L CB -0.513 41.532 42.059 -0.024 0.000 0.899 125 L HN 0.235 nan 8.230 nan 0.000 0.433 126 T N -0.799 113.744 114.554 -0.019 0.000 2.803 126 T HA -0.160 4.191 4.350 0.001 0.000 0.269 126 T C 1.985 176.678 174.700 -0.012 0.000 1.052 126 T CA 1.640 63.734 62.100 -0.010 0.000 1.136 126 T CB -0.183 68.678 68.868 -0.012 0.000 0.864 126 T HN 0.534 nan 8.240 nan 0.000 0.467 127 S N 0.153 115.841 115.700 -0.021 0.000 2.562 127 S HA 0.309 4.780 4.470 0.001 0.000 0.221 127 S C 1.762 176.351 174.600 -0.018 0.000 0.975 127 S CA 0.684 58.871 58.200 -0.020 0.000 0.918 127 S CB -0.201 62.983 63.200 -0.028 0.000 0.772 127 S HN 0.710 nan 8.310 nan 0.000 0.531 128 G N -0.314 108.477 108.800 -0.016 0.000 2.141 128 G HA2 -0.019 3.942 3.960 0.001 0.000 0.231 128 G HA3 -0.019 3.942 3.960 0.001 0.000 0.231 128 G C 0.265 175.154 174.900 -0.018 0.000 0.984 128 G CA -0.234 44.861 45.100 -0.008 0.000 0.660 128 G HN 1.148 nan 8.290 nan 0.000 0.525 129 G N -1.103 107.670 108.800 -0.045 0.000 2.511 129 G HA2 0.912 4.872 3.960 0.001 0.000 0.318 129 G HA3 0.912 4.872 3.960 0.001 0.000 0.318 129 G C -0.441 174.376 174.900 -0.138 0.000 1.210 129 G CA -0.160 44.897 45.100 -0.073 0.000 0.969 129 G HN 1.693 nan 8.290 nan 0.000 0.484 130 A N 0.520 123.224 122.820 -0.193 0.000 2.599 130 A HA 0.686 5.006 4.320 0.001 0.000 0.281 130 A C -0.360 177.011 177.584 -0.354 0.000 1.137 130 A CA -0.423 51.380 52.037 -0.390 0.000 0.767 130 A CB 1.033 19.669 19.000 -0.606 0.000 1.266 130 A HN 0.698 nan 8.150 nan 0.000 0.420 131 S N 0.872 116.384 115.700 -0.313 0.000 2.451 131 S HA 0.618 5.089 4.470 0.001 0.000 0.301 131 S C -0.091 174.349 174.600 -0.267 0.000 1.116 131 S CA -0.478 57.566 58.200 -0.261 0.000 1.093 131 S CB 1.473 64.567 63.200 -0.177 0.000 1.017 131 S HN 0.645 nan 8.310 nan 0.000 0.482 132 V N 3.815 123.565 119.914 -0.272 0.000 2.435 132 V HA 0.513 4.633 4.120 0.001 0.000 0.290 132 V C -0.285 175.805 176.094 -0.008 0.000 1.030 132 V CA -0.665 61.567 62.300 -0.115 0.000 0.881 132 V CB 1.546 33.332 31.823 -0.062 0.000 0.983 132 V HN 0.643 nan 8.190 nan 0.000 0.445 133 V N 3.628 123.643 119.914 0.168 0.000 2.555 133 V HA 0.414 4.535 4.120 0.001 0.000 0.302 133 V C -0.283 175.989 176.094 0.297 0.000 1.038 133 V CA -0.486 61.926 62.300 0.186 0.000 0.887 133 V CB 1.860 33.650 31.823 -0.054 0.000 0.991 133 V HN 1.012 nan 8.190 nan 0.000 0.434 134 c N 6.541 125.334 118.600 0.323 0.000 2.301 134 c HA 0.694 5.264 4.570 0.001 0.000 0.323 134 c C -0.559 173.627 174.090 0.161 0.000 1.265 134 c CA -0.720 55.682 56.329 0.122 0.000 1.503 134 c CB -0.554 41.921 42.510 -0.057 0.000 2.195 134 c HN 0.642 nan 8.230 nan 0.000 0.477 135 F N 5.810 125.869 119.950 0.181 0.000 2.394 135 F HA 0.588 5.115 4.527 0.001 0.000 0.340 135 F C 0.105 175.935 175.800 0.049 0.000 1.105 135 F CA -1.056 57.020 58.000 0.126 0.000 1.124 135 F CB 1.005 40.122 39.000 0.195 0.000 1.145 135 F HN 0.267 nan 8.300 nan 0.000 0.505 136 L N 4.651 126.014 121.223 0.233 0.000 2.356 136 L HA 0.366 4.707 4.340 0.001 0.000 0.264 136 L C -0.430 176.623 176.870 0.304 0.000 1.029 136 L CA -0.335 54.588 54.840 0.137 0.000 0.897 136 L CB 0.141 42.166 42.059 -0.057 0.000 1.256 136 L HN 0.391 nan 8.230 nan 0.000 0.444 137 N N 1.858 120.706 118.700 0.246 0.000 2.443 137 N HA 0.308 5.049 4.740 0.001 0.000 0.295 137 N C -0.156 175.461 175.510 0.179 0.000 1.076 137 N CA -0.624 52.531 53.050 0.175 0.000 0.919 137 N CB 0.972 39.520 38.487 0.103 0.000 1.176 137 N HN 0.342 nan 8.380 nan 0.000 0.487 138 N N 0.054 118.777 118.700 0.037 0.000 2.667 138 N HA -0.221 4.520 4.740 0.001 0.000 0.263 138 N C -1.263 174.293 175.510 0.077 0.000 1.038 138 N CA 0.682 53.723 53.050 -0.015 0.000 0.749 138 N CB -1.550 36.942 38.487 0.008 0.000 0.892 138 N HN 0.466 nan 8.380 nan 0.000 0.546 139 F N -1.919 118.066 119.950 0.060 0.000 2.575 139 F HA 0.857 5.384 4.527 0.001 0.000 0.330 139 F C -0.281 175.672 175.800 0.255 0.000 1.056 139 F CA -1.490 56.527 58.000 0.028 0.000 0.964 139 F CB 1.353 40.180 39.000 -0.289 0.000 1.258 139 F HN 0.032 nan 8.300 nan 0.000 0.484 140 Y N 1.861 122.400 120.300 0.398 0.000 2.480 140 Y HA 0.495 5.046 4.550 0.001 0.000 0.329 140 Y C -2.976 173.257 175.900 0.555 0.000 1.127 140 Y CA -2.235 56.131 58.100 0.443 0.000 1.037 140 Y CB 2.417 41.023 38.460 0.243 0.000 1.320 140 Y HN 0.516 nan 8.280 nan 0.000 0.446 141 P HA 0.156 nan 4.420 nan 0.000 0.279 141 P C -0.107 177.208 177.300 0.025 0.000 1.282 141 P CA -0.150 62.550 63.100 -0.667 0.000 0.788 141 P CB 1.328 32.720 31.700 -0.513 0.000 1.139 142 K N -0.560 119.655 120.400 -0.308 0.000 2.147 142 K HA -0.077 4.243 4.320 0.001 0.000 0.205 142 K C 0.201 176.888 176.600 0.144 0.000 1.049 142 K CA 1.093 57.157 56.287 -0.372 0.000 0.936 142 K CB -0.234 31.676 32.500 -0.982 0.000 0.722 142 K HN 0.444 nan 8.250 nan 0.000 0.446 143 D N 0.958 121.389 120.400 0.051 0.000 2.348 143 D HA 0.135 4.776 4.640 0.001 0.000 0.253 143 D C -0.350 176.079 176.300 0.215 0.000 1.161 143 D CA 0.457 54.494 54.000 0.063 0.000 0.876 143 D CB 1.253 42.021 40.800 -0.054 0.000 1.160 143 D HN 0.166 nan 8.370 nan 0.000 0.459 144 I N 1.639 122.362 120.570 0.254 0.000 2.918 144 I HA 0.182 4.353 4.170 0.001 0.000 0.301 144 I C -1.520 174.692 176.117 0.159 0.000 1.312 144 I CA -0.725 60.656 61.300 0.135 0.000 1.007 144 I CB 2.368 40.243 38.000 -0.208 0.000 1.281 144 I HN 0.164 nan 8.210 nan 0.000 0.440 145 N N 4.339 123.066 118.700 0.045 0.000 2.314 145 N HA 0.590 5.331 4.740 0.001 0.000 0.304 145 N C -1.714 173.773 175.510 -0.038 0.000 1.073 145 N CA -0.375 52.700 53.050 0.042 0.000 0.822 145 N CB 2.994 41.498 38.487 0.028 0.000 1.280 145 N HN 0.289 nan 8.380 nan 0.000 0.489 146 V N 1.485 121.378 119.914 -0.035 0.000 2.656 146 V HA 0.453 4.574 4.120 0.001 0.000 0.307 146 V C -0.992 175.047 176.094 -0.091 0.000 1.051 146 V CA -0.594 61.632 62.300 -0.125 0.000 0.893 146 V CB 1.946 33.664 31.823 -0.174 0.000 0.999 146 V HN 0.525 nan 8.190 nan 0.000 0.426 147 K N 5.421 125.722 120.400 -0.165 0.000 2.426 147 K HA 0.398 4.718 4.320 0.001 0.000 0.254 147 K C -1.785 174.708 176.600 -0.179 0.000 0.936 147 K CA -0.524 55.712 56.287 -0.085 0.000 0.801 147 K CB 1.521 33.995 32.500 -0.044 0.000 1.139 147 K HN 0.731 nan 8.250 nan 0.000 0.424 148 W N 3.404 124.709 121.300 0.007 0.000 2.365 148 W HA 0.355 5.016 4.660 0.001 0.000 0.316 148 W C 0.232 176.743 176.519 -0.013 0.000 1.164 148 W CA -0.444 56.909 57.345 0.013 0.000 1.204 148 W CB 1.096 30.578 29.460 0.036 0.000 1.213 148 W HN 0.185 nan 8.180 nan 0.000 0.539 149 K N 3.991 124.518 120.400 0.212 0.000 2.324 149 K HA 0.564 4.885 4.320 0.001 0.000 0.253 149 K C -0.967 175.636 176.600 0.004 0.000 0.932 149 K CA -0.859 55.468 56.287 0.067 0.000 0.799 149 K CB 2.043 34.535 32.500 -0.012 0.000 1.154 149 K HN 0.347 nan 8.250 nan 0.000 0.425 150 I N 2.648 123.149 120.570 -0.116 0.000 2.389 150 I HA 0.093 4.264 4.170 0.001 0.000 0.288 150 I C -0.531 175.382 176.117 -0.341 0.000 0.999 150 I CA -0.560 60.528 61.300 -0.353 0.000 1.129 150 I CB 1.560 39.314 38.000 -0.411 0.000 1.288 150 I HN 0.645 nan 8.210 nan 0.000 0.444 151 D N 5.629 125.816 120.400 -0.354 0.000 2.692 151 D HA -0.206 4.435 4.640 0.001 0.000 0.233 151 D C 1.218 177.443 176.300 -0.125 0.000 1.172 151 D CA 1.722 55.610 54.000 -0.187 0.000 0.636 151 D CB -0.815 39.948 40.800 -0.062 0.000 1.028 151 D HN 1.133 nan 8.370 nan 0.000 0.419 152 G N -1.535 107.192 108.800 -0.123 0.000 2.212 152 G HA2 -0.329 3.631 3.960 0.001 0.000 0.266 152 G HA3 -0.329 3.631 3.960 0.001 0.000 0.266 152 G C 0.468 175.331 174.900 -0.062 0.000 0.978 152 G CA 0.580 45.633 45.100 -0.078 0.000 0.632 152 G HN 0.599 nan 8.290 nan 0.000 0.537 153 S N 0.390 116.046 115.700 -0.074 0.000 2.489 153 S HA 0.516 4.987 4.470 0.001 0.000 0.291 153 S C 0.121 174.700 174.600 -0.036 0.000 1.151 153 S CA -0.413 57.756 58.200 -0.052 0.000 1.082 153 S CB 2.040 65.207 63.200 -0.055 0.000 1.019 153 S HN 0.546 nan 8.310 nan 0.000 0.492 154 E N 1.472 121.666 120.200 -0.010 0.000 2.413 154 E HA 0.129 4.480 4.350 0.001 0.000 0.263 154 E C -0.243 176.374 176.600 0.029 0.000 1.015 154 E CA -0.209 56.204 56.400 0.021 0.000 0.916 154 E CB 0.485 30.199 29.700 0.022 0.000 0.947 154 E HN 0.322 nan 8.360 nan 0.000 0.440 155 R N 2.877 123.423 120.500 0.077 0.000 2.483 155 R HA 0.144 4.485 4.340 0.001 0.000 0.303 155 R C -0.071 176.292 176.300 0.106 0.000 0.987 155 R CA -0.139 56.004 56.100 0.071 0.000 0.881 155 R CB 1.018 31.360 30.300 0.069 0.000 1.177 155 R HN 0.683 nan 8.270 nan 0.000 0.451 156 Q N 1.723 121.564 119.800 0.068 0.000 2.287 156 Q HA 0.231 4.572 4.340 0.001 0.000 0.201 156 Q C -0.170 175.862 176.000 0.053 0.000 0.946 156 Q CA 0.239 56.087 55.803 0.076 0.000 0.868 156 Q CB 0.283 29.055 28.738 0.058 0.000 0.967 156 Q HN 0.533 nan 8.270 nan 0.000 0.516 157 N N 0.416 119.133 118.700 0.028 0.000 2.530 157 N HA 0.151 4.892 4.740 0.001 0.000 0.273 157 N C 0.629 176.132 175.510 -0.013 0.000 1.173 157 N CA 1.098 54.156 53.050 0.014 0.000 0.967 157 N CB 1.294 39.789 38.487 0.012 0.000 1.109 157 N HN 0.463 nan 8.380 nan 0.000 0.453 158 G N -0.057 108.732 108.800 -0.018 0.000 2.157 158 G HA2 -0.240 3.721 3.960 0.001 0.000 0.248 158 G HA3 -0.240 3.721 3.960 0.001 0.000 0.248 158 G C -0.262 174.586 174.900 -0.087 0.000 0.979 158 G CA -0.117 44.951 45.100 -0.053 0.000 0.650 158 G HN 0.452 nan 8.290 nan 0.000 0.529 159 V N 1.441 121.329 119.914 -0.043 0.000 2.427 159 V HA 0.716 4.837 4.120 0.001 0.000 0.286 159 V C 0.468 176.588 176.094 0.043 0.000 1.034 159 V CA -0.536 61.750 62.300 -0.023 0.000 0.893 159 V CB 1.685 33.558 31.823 0.083 0.000 0.982 159 V HN 0.297 nan 8.190 nan 0.000 0.452 160 L N 5.304 126.558 121.223 0.052 0.000 2.376 160 L HA 0.604 4.945 4.340 0.001 0.000 0.275 160 L C -0.612 176.325 176.870 0.112 0.000 0.987 160 L CA -0.526 54.363 54.840 0.081 0.000 0.828 160 L CB 1.990 44.081 42.059 0.054 0.000 1.249 160 L HN 0.568 nan 8.230 nan 0.000 0.409 161 N N 1.570 120.349 118.700 0.132 0.000 2.361 161 N HA 0.526 5.267 4.740 0.001 0.000 0.302 161 N C -1.078 174.516 175.510 0.141 0.000 1.074 161 N CA -0.391 52.716 53.050 0.095 0.000 0.850 161 N CB 2.408 40.959 38.487 0.107 0.000 1.228 161 N HN 0.424 nan 8.380 nan 0.000 0.491 162 S N 1.034 116.758 115.700 0.040 0.000 2.548 162 S HA 0.521 4.992 4.470 0.001 0.000 0.276 162 S C -1.693 172.952 174.600 0.075 0.000 1.129 162 S CA -0.729 57.569 58.200 0.163 0.000 0.931 162 S CB 0.806 64.081 63.200 0.126 0.000 1.068 162 S HN 0.413 nan 8.310 nan 0.000 0.480 163 W N 3.649 125.021 121.300 0.120 0.000 2.573 163 W HA 0.327 4.988 4.660 0.002 0.000 0.326 163 W C 0.689 177.278 176.519 0.118 0.000 1.049 163 W CA -0.674 56.754 57.345 0.137 0.000 1.220 163 W CB 1.891 31.425 29.460 0.124 0.000 1.373 163 W HN 0.804 nan 8.180 nan 0.000 0.507 164 T N -0.683 114.053 114.554 0.303 0.000 2.766 164 T HA 0.106 4.457 4.350 0.001 0.000 0.295 164 T C 0.084 174.965 174.700 0.303 0.000 1.024 164 T CA -0.558 61.673 62.100 0.218 0.000 1.018 164 T CB 1.159 70.088 68.868 0.102 0.000 1.002 164 T HN 0.173 nan 8.240 nan 0.000 0.532 165 D N 0.556 121.080 120.400 0.207 0.000 2.344 165 D HA 0.143 4.784 4.640 0.001 0.000 0.244 165 D C 0.369 176.732 176.300 0.105 0.000 1.134 165 D CA -0.245 53.883 54.000 0.212 0.000 0.930 165 D CB 0.549 41.429 40.800 0.133 0.000 1.175 165 D HN 0.695 nan 8.370 nan 0.000 0.437 166 Q N 0.835 120.645 119.800 0.015 0.000 2.315 166 Q HA -0.060 4.281 4.340 0.001 0.000 0.289 166 Q C -0.645 175.220 176.000 -0.226 0.000 1.044 166 Q CA 0.136 55.679 55.803 -0.433 0.000 0.920 166 Q CB 0.477 29.000 28.738 -0.360 0.000 1.214 166 Q HN 0.284 nan 8.270 nan 0.000 0.392 167 D N 1.341 121.577 120.400 -0.274 0.000 2.389 167 D HA 0.028 4.669 4.640 0.001 0.000 0.247 167 D C 0.086 176.322 176.300 -0.107 0.000 1.128 167 D CA 0.248 54.158 54.000 -0.150 0.000 0.884 167 D CB 0.930 41.642 40.800 -0.147 0.000 1.194 167 D HN 0.504 nan 8.370 nan 0.000 0.441 168 S N 2.180 117.845 115.700 -0.059 0.000 2.603 168 S HA -0.030 4.441 4.470 0.001 0.000 0.229 168 S C 1.172 175.753 174.600 -0.031 0.000 0.972 168 S CA 0.447 58.629 58.200 -0.030 0.000 0.935 168 S CB 0.074 63.270 63.200 -0.008 0.000 0.769 168 S HN 0.379 nan 8.310 nan 0.000 0.536 169 K N 1.309 121.681 120.400 -0.047 0.000 2.312 169 K HA 0.111 4.432 4.320 0.001 0.000 0.206 169 K C 0.914 177.481 176.600 -0.055 0.000 1.121 169 K CA 1.077 57.339 56.287 -0.041 0.000 0.923 169 K CB 0.139 32.616 32.500 -0.037 0.000 1.162 169 K HN 0.271 nan 8.250 nan 0.000 0.478 170 D N -1.532 118.823 120.400 -0.075 0.000 2.433 170 D HA 0.166 4.807 4.640 0.001 0.000 0.211 170 D C -0.429 175.794 176.300 -0.128 0.000 1.114 170 D CA 0.069 54.019 54.000 -0.084 0.000 0.837 170 D CB 0.500 41.261 40.800 -0.065 0.000 0.984 170 D HN -0.045 nan 8.370 nan 0.000 0.505 171 S N -0.910 114.697 115.700 -0.155 0.000 3.380 171 S HA -0.195 4.276 4.470 0.001 0.000 0.300 171 S C 0.619 175.049 174.600 -0.284 0.000 1.255 171 S CA 1.150 59.218 58.200 -0.220 0.000 0.963 171 S CB -2.623 60.448 63.200 -0.216 0.000 1.106 171 S HN 0.848 nan 8.310 nan 0.000 0.629 172 T N -1.070 113.335 114.554 -0.249 0.000 2.881 172 T HA 0.716 5.066 4.350 0.001 0.000 0.278 172 T C -0.222 174.189 174.700 -0.482 0.000 0.982 172 T CA -0.591 61.375 62.100 -0.224 0.000 0.989 172 T CB 0.900 69.693 68.868 -0.126 0.000 1.058 172 T HN 0.183 nan 8.240 nan 0.000 0.529 173 Y N -0.457 119.647 120.300 -0.326 0.000 2.528 173 Y HA 0.638 5.189 4.550 0.001 0.000 0.335 173 Y C 0.656 176.063 175.900 -0.821 0.000 1.093 173 Y CA -0.834 56.981 58.100 -0.475 0.000 1.134 173 Y CB 2.345 40.539 38.460 -0.443 0.000 1.253 173 Y HN 0.761 nan 8.280 nan 0.000 0.478 174 S N 2.701 118.272 115.700 -0.215 0.000 2.634 174 S HA 0.680 5.150 4.470 0.001 0.000 0.296 174 S C -1.293 173.355 174.600 0.080 0.000 1.104 174 S CA -0.892 57.272 58.200 -0.059 0.000 0.920 174 S CB 2.011 65.180 63.200 -0.053 0.000 1.111 174 S HN 0.587 nan 8.310 nan 0.000 0.493 175 M N 2.073 121.739 119.600 0.109 0.000 2.433 175 M HA 0.504 4.984 4.480 0.001 0.000 0.290 175 M C -1.577 174.684 176.300 -0.066 0.000 1.173 175 M CA -0.370 54.793 55.300 -0.229 0.000 0.905 175 M CB 2.176 34.352 32.600 -0.708 0.000 1.692 175 M HN 0.692 nan 8.290 nan 0.000 0.462 176 S N 1.925 117.593 115.700 -0.053 0.000 2.473 176 S HA 0.669 5.139 4.470 0.001 0.000 0.307 176 S C -1.217 173.440 174.600 0.095 0.000 1.094 176 S CA -0.323 57.984 58.200 0.179 0.000 1.070 176 S CB 1.395 64.742 63.200 0.245 0.000 1.019 176 S HN 0.699 nan 8.310 nan 0.000 0.480 177 S N 3.105 118.922 115.700 0.194 0.000 2.561 177 S HA 0.685 5.155 4.470 0.001 0.000 0.303 177 S C -1.095 173.735 174.600 0.383 0.000 1.110 177 S CA -0.399 57.965 58.200 0.273 0.000 1.034 177 S CB 1.149 64.546 63.200 0.327 0.000 1.010 177 S HN 0.740 nan 8.310 nan 0.000 0.482 178 T N 5.045 119.726 114.554 0.212 0.000 2.809 178 T HA 0.443 4.794 4.350 0.001 0.000 0.284 178 T C -1.036 173.549 174.700 -0.191 0.000 0.992 178 T CA -0.421 61.700 62.100 0.036 0.000 0.957 178 T CB 1.101 69.976 68.868 0.011 0.000 0.942 178 T HN 0.529 nan 8.240 nan 0.000 0.439 179 L N 3.958 124.841 121.223 -0.568 0.000 2.265 179 L HA 0.597 4.938 4.340 0.001 0.000 0.289 179 L C -0.278 176.350 176.870 -0.404 0.000 1.033 179 L CA 0.207 54.629 54.840 -0.696 0.000 0.814 179 L CB 0.964 42.209 42.059 -1.357 0.000 1.203 179 L HN 0.548 nan 8.230 nan 0.000 0.423 180 T N 6.688 121.093 114.554 -0.247 0.000 2.758 180 T HA 0.642 4.992 4.350 0.001 0.000 0.285 180 T C -0.228 174.400 174.700 -0.121 0.000 0.981 180 T CA -0.246 61.751 62.100 -0.172 0.000 0.965 180 T CB 0.658 69.455 68.868 -0.118 0.000 0.927 180 T HN 0.466 nan 8.240 nan 0.000 0.448 181 L N 2.185 123.344 121.223 -0.107 0.000 2.301 181 L HA 0.639 4.980 4.340 0.001 0.000 0.264 181 L C 0.949 177.806 176.870 -0.021 0.000 1.016 181 L CA -1.314 53.508 54.840 -0.031 0.000 0.821 181 L CB 1.942 44.028 42.059 0.044 0.000 1.346 181 L HN 0.616 nan 8.230 nan 0.000 0.429 182 T N -3.080 111.487 114.554 0.022 0.000 2.899 182 T HA 0.114 4.464 4.350 0.001 0.000 0.295 182 T C 0.837 175.578 174.700 0.067 0.000 1.033 182 T CA -0.538 61.578 62.100 0.027 0.000 1.084 182 T CB 1.329 70.219 68.868 0.037 0.000 0.979 182 T HN 0.723 nan 8.240 nan 0.000 0.532 183 K N 0.594 121.026 120.400 0.054 0.000 2.103 183 K HA -0.231 4.090 4.320 0.001 0.000 0.207 183 K C 1.730 178.416 176.600 0.144 0.000 1.048 183 K CA 2.044 58.396 56.287 0.108 0.000 0.930 183 K CB -0.428 32.111 32.500 0.066 0.000 0.716 183 K HN 0.808 nan 8.250 nan 0.000 0.444 184 D N 0.759 121.215 120.400 0.093 0.000 2.087 184 D HA -0.243 4.398 4.640 0.001 0.000 0.192 184 D C 1.851 178.214 176.300 0.105 0.000 0.993 184 D CA 1.905 55.953 54.000 0.080 0.000 0.828 184 D CB -0.104 40.727 40.800 0.053 0.000 0.968 184 D HN 0.407 nan 8.370 nan 0.000 0.448 185 E N -1.751 118.526 120.200 0.129 0.000 2.085 185 E HA -0.253 4.098 4.350 0.001 0.000 0.194 185 E C 2.127 178.897 176.600 0.285 0.000 0.994 185 E CA 0.898 57.407 56.400 0.181 0.000 0.801 185 E CB -0.431 29.367 29.700 0.164 0.000 0.743 185 E HN 0.480 nan 8.360 nan 0.000 0.453 186 Y N 1.605 121.992 120.300 0.146 0.000 2.165 186 Y HA -0.171 4.380 4.550 0.001 0.000 0.286 186 Y C 1.483 177.521 175.900 0.230 0.000 1.155 186 Y CA 1.996 60.208 58.100 0.186 0.000 1.164 186 Y CB 0.046 38.523 38.460 0.028 0.000 0.978 186 Y HN 0.071 nan 8.280 nan 0.000 0.513 187 E N -0.183 120.066 120.200 0.083 0.000 2.502 187 E HA -0.027 4.323 4.350 0.001 0.000 0.194 187 E C 1.614 178.174 176.600 -0.068 0.000 1.062 187 E CA 0.024 56.398 56.400 -0.043 0.000 0.867 187 E CB 0.019 29.744 29.700 0.041 0.000 0.888 187 E HN 0.556 nan 8.360 nan 0.000 0.510 188 R N 0.292 120.750 120.500 -0.070 0.000 2.310 188 R HA 0.106 4.446 4.340 0.001 0.000 0.202 188 R C 0.451 176.396 176.300 -0.592 0.000 0.933 188 R CA 0.477 56.413 56.100 -0.274 0.000 1.054 188 R CB 0.312 30.442 30.300 -0.282 0.000 0.985 188 R HN 0.171 nan 8.270 nan 0.000 0.489 189 H N -1.383 117.642 119.070 -0.075 0.000 2.928 189 H HA 0.290 4.847 4.556 0.001 0.000 0.371 189 H C 0.074 175.291 175.328 -0.185 0.000 1.186 189 H CA -0.738 55.216 56.048 -0.156 0.000 1.134 189 H CB 1.826 31.448 29.762 -0.233 0.000 1.824 189 H HN -0.073 nan 8.280 nan 0.000 0.554 190 N N -0.193 118.436 118.700 -0.119 0.000 2.460 190 N HA 0.039 4.780 4.740 0.001 0.000 0.193 190 N C -0.399 174.989 175.510 -0.203 0.000 1.080 190 N CA 0.177 53.166 53.050 -0.103 0.000 0.869 190 N CB 0.853 39.296 38.487 -0.073 0.000 1.201 190 N HN 0.209 nan 8.380 nan 0.000 0.457 191 S N 0.846 116.297 115.700 -0.416 0.000 2.438 191 S HA 0.436 4.906 4.470 0.001 0.000 0.316 191 S C -1.298 172.864 174.600 -0.731 0.000 1.084 191 S CA -0.386 57.559 58.200 -0.424 0.000 1.107 191 S CB 0.568 63.617 63.200 -0.253 0.000 0.981 191 S HN 0.129 nan 8.310 nan 0.000 0.466 192 Y N 1.233 121.294 120.300 -0.400 0.000 2.338 192 Y HA 0.515 5.065 4.550 0.001 0.000 0.333 192 Y C 0.397 176.183 175.900 -0.190 0.000 0.968 192 Y CA -0.631 57.282 58.100 -0.311 0.000 1.123 192 Y CB 2.085 40.221 38.460 -0.541 0.000 1.165 192 Y HN 0.445 nan 8.280 nan 0.000 0.452 193 T N 2.648 117.285 114.554 0.137 0.000 2.971 193 T HA 0.451 4.802 4.350 0.001 0.000 0.304 193 T C -1.048 173.586 174.700 -0.110 0.000 1.038 193 T CA -0.747 61.361 62.100 0.014 0.000 1.007 193 T CB 0.559 69.395 68.868 -0.052 0.000 1.055 193 T HN 0.743 nan 8.240 nan 0.000 0.451 194 c N 2.056 120.413 118.600 -0.404 0.000 2.351 194 c HA 0.817 5.388 4.570 0.001 0.000 0.326 194 c C -0.287 173.552 174.090 -0.418 0.000 1.272 194 c CA -0.879 54.974 56.329 -0.793 0.000 1.650 194 c CB 0.130 41.813 42.510 -1.377 0.000 2.257 194 c HN 0.920 nan 8.230 nan 0.000 0.505 195 E N 2.003 121.991 120.200 -0.353 0.000 2.155 195 E HA 0.574 4.925 4.350 0.001 0.000 0.264 195 E C -0.451 176.029 176.600 -0.199 0.000 0.886 195 E CA -0.255 56.019 56.400 -0.211 0.000 0.752 195 E CB 1.920 31.534 29.700 -0.143 0.000 1.133 195 E HN 0.951 nan 8.360 nan 0.000 0.414 196 A N 3.042 125.760 122.820 -0.169 0.000 2.260 196 A HA 0.448 4.768 4.320 0.001 0.000 0.308 196 A C -0.198 177.326 177.584 -0.100 0.000 1.254 196 A CA -0.464 51.479 52.037 -0.157 0.000 0.874 196 A CB 0.654 19.548 19.000 -0.178 0.000 1.153 196 A HN 0.478 nan 8.150 nan 0.000 0.527 197 T N 3.424 117.933 114.554 -0.075 0.000 2.770 197 T HA 0.465 4.815 4.350 0.001 0.000 0.283 197 T C -0.426 174.283 174.700 0.015 0.000 0.988 197 T CA -0.087 61.995 62.100 -0.030 0.000 0.957 197 T CB 0.275 69.126 68.868 -0.029 0.000 0.930 197 T HN 0.748 nan 8.240 nan 0.000 0.443 198 H N 1.868 120.880 119.070 -0.098 0.000 2.907 198 H HA 0.320 4.877 4.556 0.001 0.000 0.361 198 H C 0.967 176.270 175.328 -0.041 0.000 1.194 198 H CA -0.877 55.115 56.048 -0.092 0.000 1.152 198 H CB 1.952 31.641 29.762 -0.120 0.000 1.867 198 H HN 0.621 nan 8.280 nan 0.000 0.561 199 K N -0.113 119.938 120.400 -0.583 0.000 2.211 199 K HA -0.090 4.231 4.320 0.001 0.000 0.203 199 K C 1.290 177.788 176.600 -0.169 0.000 1.050 199 K CA 1.874 57.964 56.287 -0.328 0.000 0.945 199 K CB -0.238 32.055 32.500 -0.345 0.000 0.732 199 K HN 0.535 nan 8.250 nan 0.000 0.451 200 T N -1.686 112.802 114.554 -0.109 0.000 2.897 200 T HA -0.090 4.261 4.350 0.001 0.000 0.271 200 T C 0.998 175.727 174.700 0.048 0.000 1.084 200 T CA 0.864 63.003 62.100 0.065 0.000 1.123 200 T CB -0.109 68.902 68.868 0.239 0.000 0.865 200 T HN 0.228 nan 8.240 nan 0.000 0.496 201 S N -0.366 115.352 115.700 0.029 0.000 2.556 201 S HA 0.460 4.931 4.470 0.001 0.000 0.271 201 S C 1.034 175.631 174.600 -0.004 0.000 1.135 201 S CA -0.120 58.089 58.200 0.015 0.000 0.858 201 S CB 1.642 64.856 63.200 0.024 0.000 1.114 201 S HN 0.347 nan 8.310 nan 0.000 0.468 202 T N 0.601 115.150 114.554 -0.009 0.000 2.904 202 T HA 0.126 4.476 4.350 0.001 0.000 0.267 202 T C 0.807 175.499 174.700 -0.014 0.000 1.059 202 T CA 0.641 62.732 62.100 -0.014 0.000 1.137 202 T CB -0.230 68.630 68.868 -0.013 0.000 0.879 202 T HN 0.342 nan 8.240 nan 0.000 0.467 203 S N 3.253 118.947 115.700 -0.009 0.000 2.480 203 S HA 0.488 4.959 4.470 0.001 0.000 0.286 203 S C -2.319 172.272 174.600 -0.015 0.000 1.180 203 S CA -1.299 56.893 58.200 -0.013 0.000 1.075 203 S CB 1.155 64.348 63.200 -0.011 0.000 0.996 203 S HN 0.343 nan 8.310 nan 0.000 0.487 204 P HA 0.215 nan 4.420 nan 0.000 0.269 204 P C -0.789 176.486 177.300 -0.040 0.000 1.215 204 P CA -0.243 62.834 63.100 -0.037 0.000 0.780 204 P CB 0.434 32.103 31.700 -0.053 0.000 0.898 205 I N 1.448 121.988 120.570 -0.050 0.000 2.325 205 I HA 0.209 4.379 4.170 0.001 0.000 0.291 205 I C 0.084 176.153 176.117 -0.079 0.000 1.019 205 I CA -0.673 60.596 61.300 -0.052 0.000 1.302 205 I CB 1.119 39.090 38.000 -0.048 0.000 1.401 205 I HN -0.009 nan 8.210 nan 0.000 0.485 206 V N 6.902 126.774 119.914 -0.070 0.000 2.604 206 V HA 0.532 4.653 4.120 0.001 0.000 0.305 206 V C -0.157 175.893 176.094 -0.074 0.000 1.043 206 V CA -0.845 61.403 62.300 -0.086 0.000 0.888 206 V CB 2.032 33.812 31.823 -0.071 0.000 0.995 206 V HN 0.558 nan 8.190 nan 0.000 0.429 207 K N 2.418 122.764 120.400 -0.090 0.000 2.427 207 K HA 0.798 5.119 4.320 0.001 0.000 0.252 207 K C -1.087 175.502 176.600 -0.018 0.000 0.931 207 K CA -0.436 55.818 56.287 -0.055 0.000 0.793 207 K CB 2.410 34.864 32.500 -0.076 0.000 1.211 207 K HN 0.785 nan 8.250 nan 0.000 0.426 208 S N 1.469 117.194 115.700 0.041 0.000 2.618 208 S HA 0.800 5.271 4.470 0.001 0.000 0.277 208 S C -1.043 173.678 174.600 0.202 0.000 1.138 208 S CA -0.958 57.282 58.200 0.067 0.000 0.844 208 S CB 1.296 64.490 63.200 -0.010 0.000 1.127 208 S HN 0.549 nan 8.310 nan 0.000 0.474 209 F N -0.832 119.182 119.950 0.107 0.000 2.686 209 F HA 0.680 5.208 4.527 0.001 0.000 0.311 209 F C -1.248 174.639 175.800 0.144 0.000 1.128 209 F CA -0.918 57.144 58.000 0.103 0.000 0.946 209 F CB 1.249 40.311 39.000 0.103 0.000 1.336 209 F HN 0.518 nan 8.300 nan 0.000 0.457 210 N N 1.826 120.659 118.700 0.222 0.000 2.392 210 N HA 0.274 5.015 4.740 0.001 0.000 0.283 210 N C 0.579 176.278 175.510 0.315 0.000 1.003 210 N CA -0.465 52.664 53.050 0.130 0.000 0.892 210 N CB 2.185 40.712 38.487 0.068 0.000 1.193 210 N HN 0.980 nan 8.380 nan 0.000 0.487 211 R N 2.817 123.479 120.500 0.270 0.000 2.117 211 R HA -0.036 4.304 4.340 0.001 0.000 0.243 211 R C 0.471 176.880 176.300 0.181 0.000 1.143 211 R CA 1.439 57.715 56.100 0.293 0.000 0.968 211 R CB 0.139 30.494 30.300 0.091 0.000 0.863 211 R HN 0.568 nan 8.270 nan 0.000 0.444 212 N N 0.472 119.239 118.700 0.113 0.000 2.322 212 N HA -0.035 4.705 4.740 0.001 0.000 0.194 212 N C -0.146 175.410 175.510 0.077 0.000 1.126 212 N CA 0.185 53.280 53.050 0.075 0.000 0.845 212 N CB 0.574 39.084 38.487 0.038 0.000 0.976 212 N HN 0.412 nan 8.380 nan 0.000 0.475 213 E N 0.000 120.263 120.200 0.105 0.000 2.725 213 E HA 0.000 4.351 4.350 0.001 0.000 0.291 213 E CA 0.000 56.452 56.400 0.086 0.000 0.976 213 E CB 0.000 29.758 29.700 0.097 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440