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 2vyn_1_C DATA FIRST_RESID 0 DATA SEQUENCE TIKVGINGFG RIGRIVFRAA QKRSDIEIVA INDLLDADYM AYMLKYDSTH DATA SEQUENCE GRFDGTVEVK DGHLIVNGKK IRVTAERDPA NLKWDEVGVD VVAEATGLFL DATA SEQUENCE TDETARKHIT AGAKKVVMTG PSKDNTPMFV KGANFDKYAG QDIVSNASXT DATA SEQUENCE TNCLAPLAKV INDNFGIIEG LMTTVHATTA TQKTVDGPSH KDWRGGRGAS DATA SEQUENCE QNIIPSSTGA AKAVGKVLPE LNGKLTGMAF RVPTPNVSVV DLTVRLEKAA DATA SEQUENCE TYEQIKAAVK AAAEGEMKGV LGYTEDDVVS TDFNGEVXTS VFDAKAGIAL DATA SEQUENCE NDNFVKLVSW YDNETGYSNK VLDLIAHISK 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.678 174.700 -0.036 0.000 1.109 0 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 0 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 1 I N 2.165 122.707 120.570 -0.047 0.000 2.396 1 I HA 0.327 4.497 4.170 -0.001 0.000 0.289 1 I C 0.417 176.499 176.117 -0.058 0.000 1.056 1 I CA -0.691 60.575 61.300 -0.057 0.000 1.365 1 I CB 0.716 38.672 38.000 -0.072 0.000 1.407 1 I HN 0.333 nan 8.210 nan 0.000 0.509 2 K N 6.313 126.681 120.400 -0.054 0.000 2.276 2 K HA 0.479 4.799 4.320 -0.001 0.000 0.285 2 K C -0.610 175.940 176.600 -0.083 0.000 1.062 2 K CA -0.440 55.818 56.287 -0.048 0.000 0.918 2 K CB 1.645 34.133 32.500 -0.021 0.000 1.055 2 K HN 0.281 nan 8.250 nan 0.000 0.477 3 V N 1.331 121.194 119.914 -0.086 0.000 2.628 3 V HA 0.598 4.718 4.120 -0.001 0.000 0.306 3 V C 0.446 176.453 176.094 -0.145 0.000 1.045 3 V CA -0.991 61.224 62.300 -0.141 0.000 0.905 3 V CB 2.141 33.894 31.823 -0.118 0.000 0.997 3 V HN 0.862 nan 8.190 nan 0.000 0.436 4 G N 3.577 112.175 108.800 -0.338 0.000 2.461 4 G HA2 0.743 4.702 3.960 -0.001 0.000 0.323 4 G HA3 0.743 4.702 3.960 -0.001 0.000 0.323 4 G C -1.043 173.661 174.900 -0.326 0.000 1.229 4 G CA -0.579 44.285 45.100 -0.393 0.000 0.941 4 G HN 0.597 nan 8.290 nan 0.000 0.477 5 I N 1.668 122.239 120.570 0.002 0.000 2.336 5 I HA 0.208 4.378 4.170 -0.001 0.000 0.292 5 I C -0.413 175.848 176.117 0.240 0.000 0.991 5 I CA -0.843 60.520 61.300 0.104 0.000 1.227 5 I CB 1.926 40.067 38.000 0.236 0.000 1.366 5 I HN 0.293 nan 8.210 nan 0.000 0.466 6 N N 4.608 123.443 118.700 0.224 0.000 2.444 6 N HA 0.573 5.312 4.740 -0.001 0.000 0.262 6 N C -0.324 175.371 175.510 0.307 0.000 0.974 6 N CA 0.149 53.413 53.050 0.356 0.000 0.933 6 N CB 1.379 40.157 38.487 0.484 0.000 1.137 6 N HN 0.835 nan 8.380 nan 0.000 0.498 7 G N 2.969 111.945 108.800 0.292 0.000 3.292 7 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.636 7 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.636 7 G C -0.695 174.378 174.900 0.288 0.000 1.069 7 G CA -0.727 44.525 45.100 0.252 0.000 0.890 7 G HN 0.502 nan 8.290 nan 0.000 0.427 8 F N 3.926 123.913 119.950 0.061 0.000 2.759 8 F HA 0.528 5.054 4.527 -0.001 0.000 0.322 8 F C 1.188 176.988 175.800 -0.001 0.000 1.199 8 F CA -0.242 57.767 58.000 0.015 0.000 1.272 8 F CB -0.098 38.877 39.000 -0.041 0.000 1.467 8 F HN 0.626 nan 8.300 nan 0.000 0.561 9 G N 1.070 109.873 108.800 0.005 0.000 2.574 9 G HA2 0.154 4.114 3.960 -0.001 0.000 0.248 9 G HA3 0.154 4.114 3.960 -0.001 0.000 0.248 9 G C 1.062 175.896 174.900 -0.109 0.000 1.422 9 G CA -0.401 44.671 45.100 -0.046 0.000 1.051 9 G HN 0.132 nan 8.290 nan 0.000 0.560 10 R N -0.754 119.721 120.500 -0.040 0.000 2.094 10 R HA -0.087 4.253 4.340 -0.001 0.000 0.239 10 R C 2.430 178.735 176.300 0.009 0.000 1.137 10 R CA 0.963 57.054 56.100 -0.014 0.000 0.943 10 R CB -0.988 29.333 30.300 0.035 0.000 0.850 10 R HN 0.417 nan 8.270 nan 0.000 0.433 11 I N -0.045 120.558 120.570 0.055 0.000 2.163 11 I HA -0.097 4.072 4.170 -0.001 0.000 0.240 11 I C 2.481 178.655 176.117 0.095 0.000 1.081 11 I CA 1.491 62.860 61.300 0.115 0.000 1.353 11 I CB -1.943 36.166 38.000 0.181 0.000 1.054 11 I HN 0.214 nan 8.210 nan 0.000 0.407 12 G N 0.802 109.654 108.800 0.088 0.000 2.599 12 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.219 12 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.219 12 G C 1.975 176.919 174.900 0.073 0.000 1.193 12 G CA 1.100 46.286 45.100 0.144 0.000 0.778 12 G HN 0.279 nan 8.290 nan 0.000 0.589 13 R N -0.607 119.707 120.500 -0.309 0.000 2.092 13 R HA 0.048 4.387 4.340 -0.001 0.000 0.231 13 R C 2.505 178.765 176.300 -0.066 0.000 1.119 13 R CA 0.886 56.680 56.100 -0.510 0.000 0.970 13 R CB -0.149 29.699 30.300 -0.754 0.000 0.864 13 R HN 0.320 nan 8.270 nan 0.000 0.440 14 I N -0.277 120.280 120.570 -0.022 0.000 2.584 14 I HA -0.126 4.044 4.170 -0.001 0.000 0.255 14 I C 2.079 178.232 176.117 0.060 0.000 1.145 14 I CA 0.883 62.185 61.300 0.005 0.000 1.462 14 I CB -0.720 37.262 38.000 -0.031 0.000 1.102 14 I HN -0.034 nan 8.210 nan 0.000 0.433 15 V N 0.951 120.923 119.914 0.097 0.000 2.295 15 V HA -0.310 3.809 4.120 -0.001 0.000 0.246 15 V C 2.424 178.598 176.094 0.132 0.000 1.049 15 V CA 1.874 64.234 62.300 0.099 0.000 1.024 15 V CB -0.795 31.095 31.823 0.111 0.000 0.648 15 V HN 0.273 nan 8.190 nan 0.000 0.447 16 F N 1.022 121.028 119.950 0.092 0.000 2.126 16 F HA -0.199 4.327 4.527 -0.001 0.000 0.299 16 F C 2.581 178.460 175.800 0.132 0.000 1.096 16 F CA 1.800 59.883 58.000 0.139 0.000 1.255 16 F CB -0.211 38.952 39.000 0.271 0.000 0.997 16 F HN -0.018 nan 8.300 nan 0.000 0.479 17 R N -0.169 120.519 120.500 0.313 0.000 2.075 17 R HA -0.067 4.272 4.340 -0.001 0.000 0.232 17 R C 2.413 178.768 176.300 0.092 0.000 1.126 17 R CA 1.164 57.438 56.100 0.291 0.000 0.963 17 R CB -0.837 29.617 30.300 0.256 0.000 0.858 17 R HN 0.363 nan 8.270 nan 0.000 0.435 18 A N 1.100 123.941 122.820 0.034 0.000 2.015 18 A HA -0.012 4.307 4.320 -0.001 0.000 0.219 18 A C 2.287 179.847 177.584 -0.040 0.000 1.163 18 A CA 1.371 53.404 52.037 -0.008 0.000 0.646 18 A CB -0.361 18.635 19.000 -0.007 0.000 0.806 18 A HN 0.376 nan 8.150 nan 0.000 0.448 19 A N -0.754 122.019 122.820 -0.079 0.000 1.972 19 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 19 A C 2.008 179.508 177.584 -0.140 0.000 1.169 19 A CA 1.504 53.464 52.037 -0.129 0.000 0.635 19 A CB -0.373 18.507 19.000 -0.200 0.000 0.810 19 A HN 0.478 nan 8.150 nan 0.000 0.446 20 Q N 0.293 120.009 119.800 -0.141 0.000 2.226 20 Q HA -0.129 4.210 4.340 -0.001 0.000 0.204 20 Q C 1.504 177.470 176.000 -0.057 0.000 0.975 20 Q CA 1.507 57.257 55.803 -0.088 0.000 0.866 20 Q CB -0.370 28.369 28.738 0.001 0.000 0.915 20 Q HN 0.745 nan 8.270 nan 0.000 0.440 21 K N 0.393 120.763 120.400 -0.051 0.000 2.432 21 K HA 0.054 4.374 4.320 -0.001 0.000 0.196 21 K C 0.516 177.092 176.600 -0.039 0.000 1.038 21 K CA 0.170 56.431 56.287 -0.042 0.000 0.986 21 K CB 0.280 32.759 32.500 -0.035 0.000 0.782 21 K HN 0.054 nan 8.250 nan 0.000 0.485 22 R N 0.567 121.040 120.500 -0.046 0.000 2.368 22 R HA 0.102 4.441 4.340 -0.001 0.000 0.302 22 R C 1.041 177.317 176.300 -0.040 0.000 1.002 22 R CA -0.130 55.946 56.100 -0.041 0.000 0.929 22 R CB 1.435 31.708 30.300 -0.045 0.000 1.073 22 R HN 0.049 nan 8.270 nan 0.000 0.464 23 S N 0.202 115.883 115.700 -0.032 0.000 2.486 23 S HA -0.091 4.378 4.470 -0.001 0.000 0.220 23 S C 1.057 175.638 174.600 -0.031 0.000 1.011 23 S CA 0.553 58.735 58.200 -0.029 0.000 0.921 23 S CB 0.107 63.293 63.200 -0.023 0.000 0.785 23 S HN 0.733 nan 8.310 nan 0.000 0.517 24 D N 1.138 121.519 120.400 -0.033 0.000 2.333 24 D HA 0.161 4.800 4.640 -0.001 0.000 0.208 24 D C 0.476 176.749 176.300 -0.045 0.000 0.984 24 D CA 0.108 54.087 54.000 -0.036 0.000 0.873 24 D CB -0.100 40.680 40.800 -0.033 0.000 0.935 24 D HN 0.472 nan 8.370 nan 0.000 0.521 25 I N 0.362 120.901 120.570 -0.051 0.000 2.545 25 I HA 0.308 4.477 4.170 -0.001 0.000 0.292 25 I C -0.651 175.424 176.117 -0.071 0.000 1.040 25 I CA -0.760 60.502 61.300 -0.063 0.000 1.068 25 I CB 2.427 40.386 38.000 -0.069 0.000 1.251 25 I HN -0.266 nan 8.210 nan 0.000 0.424 26 E N 6.257 126.416 120.200 -0.068 0.000 2.246 26 E HA 0.439 4.788 4.350 -0.001 0.000 0.266 26 E C -1.155 175.406 176.600 -0.064 0.000 0.880 26 E CA -0.831 55.528 56.400 -0.069 0.000 0.762 26 E CB 2.643 32.319 29.700 -0.040 0.000 1.180 26 E HN 0.307 nan 8.360 nan 0.000 0.416 27 I N 3.921 124.438 120.570 -0.089 0.000 2.396 27 I HA 0.004 4.174 4.170 -0.001 0.000 0.289 27 I C 1.274 177.423 176.117 0.053 0.000 1.056 27 I CA 0.111 61.397 61.300 -0.024 0.000 1.365 27 I CB 0.655 38.631 38.000 -0.039 0.000 1.407 27 I HN 0.479 nan 8.210 nan 0.000 0.509 28 V N 3.056 123.013 119.914 0.071 0.000 3.635 28 V HA 0.650 4.770 4.120 -0.001 0.000 0.266 28 V C 0.612 176.787 176.094 0.135 0.000 1.316 28 V CA 0.253 62.610 62.300 0.094 0.000 1.060 28 V CB 0.342 32.209 31.823 0.074 0.000 0.820 28 V HN 0.717 nan 8.190 nan 0.000 0.447 29 A N 0.136 123.060 122.820 0.174 0.000 2.574 29 A HA 0.878 5.197 4.320 -0.001 0.000 0.297 29 A C -1.319 176.402 177.584 0.228 0.000 1.062 29 A CA -0.532 51.638 52.037 0.222 0.000 0.686 29 A CB 1.812 21.034 19.000 0.370 0.000 1.285 29 A HN 0.286 nan 8.150 nan 0.000 0.403 30 I N 1.216 121.853 120.570 0.113 0.000 2.582 30 I HA 0.406 4.576 4.170 -0.001 0.000 0.292 30 I C -0.524 175.627 176.117 0.057 0.000 1.066 30 I CA -0.617 60.711 61.300 0.047 0.000 1.053 30 I CB 2.577 40.381 38.000 -0.325 0.000 1.241 30 I HN 0.701 nan 8.210 nan 0.000 0.421 31 N N 3.852 122.650 118.700 0.164 0.000 2.342 31 N HA 0.510 5.249 4.740 -0.001 0.000 0.293 31 N C -1.555 174.036 175.510 0.136 0.000 1.026 31 N CA -0.250 52.869 53.050 0.114 0.000 0.857 31 N CB 1.704 40.277 38.487 0.143 0.000 1.256 31 N HN 0.662 nan 8.380 nan 0.000 0.484 32 D N 1.752 122.206 120.400 0.091 0.000 2.970 32 D HA 0.257 4.896 4.640 -0.001 0.000 0.344 32 D C -0.739 175.618 176.300 0.094 0.000 1.365 32 D CA -0.310 53.763 54.000 0.123 0.000 0.910 32 D CB 0.766 41.651 40.800 0.141 0.000 1.445 32 D HN 0.423 nan 8.370 nan 0.000 0.532 33 L N 1.468 122.755 121.223 0.106 0.000 2.978 33 L HA 0.390 4.730 4.340 -0.001 0.000 0.239 33 L C -0.291 176.646 176.870 0.110 0.000 1.293 33 L CA 0.049 54.946 54.840 0.096 0.000 1.085 33 L CB -0.195 41.924 42.059 0.099 0.000 1.432 33 L HN 0.011 nan 8.230 nan 0.000 0.512 34 L N -1.299 119.988 121.223 0.106 0.000 2.370 34 L HA 0.487 4.827 4.340 -0.001 0.000 0.266 34 L C -0.378 176.557 176.870 0.108 0.000 1.002 34 L CA -0.901 54.032 54.840 0.154 0.000 0.818 34 L CB 2.171 44.313 42.059 0.138 0.000 1.325 34 L HN -0.092 nan 8.230 nan 0.000 0.418 35 D N 0.749 121.237 120.400 0.146 0.000 2.382 35 D HA 0.258 4.898 4.640 -0.001 0.000 0.240 35 D C 0.949 177.297 176.300 0.081 0.000 1.146 35 D CA 0.578 54.632 54.000 0.091 0.000 0.897 35 D CB 1.742 42.596 40.800 0.090 0.000 1.197 35 D HN 0.615 nan 8.370 nan 0.000 0.432 36 A N 2.850 125.683 122.820 0.023 0.000 1.908 36 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 36 A C 1.814 179.423 177.584 0.043 0.000 1.181 36 A CA 1.731 53.765 52.037 -0.006 0.000 0.627 36 A CB -0.528 18.452 19.000 -0.033 0.000 0.818 36 A HN 0.756 nan 8.150 nan 0.000 0.445 37 D N -1.827 118.622 120.400 0.082 0.000 2.117 37 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 37 D C 1.726 178.167 176.300 0.236 0.000 0.987 37 D CA 1.443 55.517 54.000 0.124 0.000 0.829 37 D CB -0.265 40.592 40.800 0.094 0.000 0.961 37 D HN 0.526 nan 8.370 nan 0.000 0.460 38 Y N 1.392 121.739 120.300 0.079 0.000 2.200 38 Y HA -0.101 4.449 4.550 -0.001 0.000 0.290 38 Y C 2.379 178.400 175.900 0.202 0.000 1.137 38 Y CA 0.980 59.162 58.100 0.136 0.000 1.163 38 Y CB -0.543 37.968 38.460 0.086 0.000 0.988 38 Y HN -0.111 nan 8.280 nan 0.000 0.518 39 M N -0.790 118.877 119.600 0.111 0.000 2.108 39 M HA -0.258 4.221 4.480 -0.001 0.000 0.261 39 M C 2.417 178.758 176.300 0.068 0.000 1.066 39 M CA 1.831 57.156 55.300 0.042 0.000 1.107 39 M CB -0.626 31.900 32.600 -0.123 0.000 1.356 39 M HN 0.353 nan 8.290 nan 0.000 0.406 40 A N -0.384 122.463 122.820 0.046 0.000 1.883 40 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 40 A C 1.979 179.608 177.584 0.075 0.000 1.186 40 A CA 1.790 53.838 52.037 0.019 0.000 0.624 40 A CB -1.263 17.765 19.000 0.047 0.000 0.822 40 A HN 0.613 nan 8.150 nan 0.000 0.444 41 Y N 0.194 120.554 120.300 0.101 0.000 2.128 41 Y HA -0.234 4.316 4.550 -0.001 0.000 0.284 41 Y C 2.305 178.293 175.900 0.147 0.000 1.154 41 Y CA 2.315 60.535 58.100 0.200 0.000 1.149 41 Y CB -0.317 38.337 38.460 0.322 0.000 0.976 41 Y HN 0.291 nan 8.280 nan 0.000 0.505 42 M N -1.021 118.572 119.600 -0.012 0.000 2.254 42 M HA -0.095 4.384 4.480 -0.001 0.000 0.265 42 M C 2.044 178.213 176.300 -0.218 0.000 1.066 42 M CA 1.271 56.464 55.300 -0.178 0.000 1.123 42 M CB -0.275 32.206 32.600 -0.199 0.000 1.388 42 M HN 0.440 nan 8.290 nan 0.000 0.425 43 L N 0.636 121.763 121.223 -0.160 0.000 2.072 43 L HA -0.095 4.244 4.340 -0.001 0.000 0.205 43 L C 2.282 179.011 176.870 -0.236 0.000 1.079 43 L CA 1.903 56.600 54.840 -0.239 0.000 0.752 43 L CB -0.622 41.267 42.059 -0.284 0.000 0.906 43 L HN 0.135 nan 8.230 nan 0.000 0.436 44 K N -1.413 118.829 120.400 -0.265 0.000 2.025 44 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 44 K C -0.367 175.987 176.600 -0.410 0.000 1.049 44 K CA 1.085 57.171 56.287 -0.335 0.000 0.933 44 K CB -0.124 32.072 32.500 -0.508 0.000 0.714 44 K HN 0.279 nan 8.250 nan 0.000 0.438 45 Y N 0.582 120.773 120.300 -0.183 0.000 2.335 45 Y HA 0.313 4.862 4.550 -0.001 0.000 0.338 45 Y C -0.684 175.118 175.900 -0.164 0.000 0.977 45 Y CA -1.265 56.726 58.100 -0.182 0.000 1.114 45 Y CB 1.604 39.873 38.460 -0.319 0.000 1.182 45 Y HN -0.017 nan 8.280 nan 0.000 0.463 46 D N 1.157 121.613 120.400 0.093 0.000 2.788 46 D HA 0.195 4.834 4.640 -0.001 0.000 0.247 46 D C 0.029 176.361 176.300 0.054 0.000 1.236 46 D CA -0.102 53.933 54.000 0.058 0.000 0.898 46 D CB 2.040 42.897 40.800 0.095 0.000 1.401 46 D HN 0.550 nan 8.370 nan 0.000 0.549 47 S N 1.507 117.222 115.700 0.024 0.000 2.383 47 S HA -0.113 4.357 4.470 -0.001 0.000 0.229 47 S C 1.710 176.286 174.600 -0.041 0.000 1.030 47 S CA 1.316 59.517 58.200 0.002 0.000 1.002 47 S CB 0.208 63.408 63.200 0.000 0.000 0.829 47 S HN 0.565 nan 8.310 nan 0.000 0.467 48 T N 0.080 114.578 114.554 -0.092 0.000 2.976 48 T HA 0.072 4.421 4.350 -0.001 0.000 0.257 48 T C 1.106 175.586 174.700 -0.367 0.000 1.051 48 T CA 0.653 62.591 62.100 -0.269 0.000 1.141 48 T CB -0.075 68.551 68.868 -0.403 0.000 0.881 48 T HN 0.445 nan 8.240 nan 0.000 0.461 49 H N -0.002 119.080 119.070 0.020 0.000 2.755 49 H HA 0.439 4.995 4.556 -0.001 0.000 0.273 49 H C 1.408 176.754 175.328 0.029 0.000 1.055 49 H CA 0.452 56.514 56.048 0.024 0.000 1.191 49 H CB 0.409 30.191 29.762 0.033 0.000 1.536 49 H HN 0.485 nan 8.280 nan 0.000 0.529 50 G N 1.780 110.645 108.800 0.108 0.000 2.741 50 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.222 50 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.222 50 G C -0.321 174.642 174.900 0.105 0.000 1.364 50 G CA -0.765 44.390 45.100 0.091 0.000 0.866 50 G HN 0.307 nan 8.290 nan 0.000 0.555 51 R N -0.920 119.631 120.500 0.085 0.000 2.594 51 R HA 0.356 4.696 4.340 -0.001 0.000 0.272 51 R C 0.409 176.754 176.300 0.076 0.000 1.074 51 R CA -0.310 55.826 56.100 0.060 0.000 1.105 51 R CB 0.403 30.724 30.300 0.035 0.000 1.008 51 R HN 0.478 nan 8.270 nan 0.000 0.472 52 F N 2.228 122.133 119.950 -0.075 0.000 2.578 52 F HA -0.076 4.451 4.527 -0.001 0.000 0.381 52 F C 0.472 176.261 175.800 -0.019 0.000 1.069 52 F CA -0.419 57.561 58.000 -0.033 0.000 1.231 52 F CB 0.214 39.189 39.000 -0.042 0.000 1.086 52 F HN 0.412 nan 8.300 nan 0.000 0.564 53 D N 4.833 124.851 120.400 -0.637 0.000 2.455 53 D HA 0.481 5.120 4.640 -0.001 0.000 0.234 53 D C 0.176 175.966 176.300 -0.850 0.000 1.224 53 D CA 0.979 54.651 54.000 -0.547 0.000 0.999 53 D CB -0.307 40.288 40.800 -0.341 0.000 1.072 53 D HN 0.901 nan 8.370 nan 0.000 0.514 54 G N 1.417 109.894 108.800 -0.538 0.000 2.356 54 G HA2 0.288 4.248 3.960 -0.001 0.000 0.288 54 G HA3 0.288 4.248 3.960 -0.001 0.000 0.288 54 G C -0.771 174.198 174.900 0.114 0.000 1.302 54 G CA -0.290 44.651 45.100 -0.266 0.000 0.887 54 G HN 0.505 nan 8.290 nan 0.000 0.521 55 T N -2.225 112.478 114.554 0.248 0.000 2.824 55 T HA 0.758 5.107 4.350 -0.001 0.000 0.280 55 T C -0.456 174.404 174.700 0.267 0.000 0.995 55 T CA -0.266 61.964 62.100 0.216 0.000 1.009 55 T CB 1.743 70.686 68.868 0.125 0.000 0.955 55 T HN 2.071 nan 8.240 nan 0.000 0.452 56 V N 1.365 121.375 119.914 0.159 0.000 2.686 56 V HA 0.741 4.860 4.120 -0.001 0.000 0.306 56 V C -1.306 174.818 176.094 0.050 0.000 1.065 56 V CA -0.524 61.816 62.300 0.066 0.000 0.894 56 V CB 1.684 33.470 31.823 -0.061 0.000 1.004 56 V HN 1.138 nan 8.190 nan 0.000 0.424 57 E N 3.522 123.749 120.200 0.045 0.000 2.383 57 E HA 0.642 4.991 4.350 -0.001 0.000 0.275 57 E C -1.964 174.664 176.600 0.048 0.000 0.918 57 E CA -0.706 55.724 56.400 0.051 0.000 0.764 57 E CB 2.733 32.466 29.700 0.055 0.000 1.252 57 E HN 0.599 nan 8.360 nan 0.000 0.449 58 V N 3.750 123.697 119.914 0.055 0.000 2.326 58 V HA 0.303 4.422 4.120 -0.001 0.000 0.281 58 V C -0.270 175.866 176.094 0.070 0.000 1.015 58 V CA -0.550 61.786 62.300 0.060 0.000 0.823 58 V CB 1.254 33.108 31.823 0.051 0.000 1.009 58 V HN 0.440 nan 8.190 nan 0.000 0.436 59 K N 4.358 124.813 120.400 0.092 0.000 2.389 59 K HA 0.427 4.746 4.320 -0.001 0.000 0.261 59 K C 0.048 176.723 176.600 0.124 0.000 1.014 59 K CA -0.105 56.232 56.287 0.083 0.000 0.920 59 K CB 0.668 33.202 32.500 0.056 0.000 1.149 59 K HN 0.779 nan 8.250 nan 0.000 0.444 60 D N 2.455 122.914 120.400 0.099 0.000 4.626 60 D HA -0.207 4.433 4.640 -0.001 0.000 0.155 60 D C 0.346 176.697 176.300 0.085 0.000 0.760 60 D CA 2.509 56.574 54.000 0.109 0.000 1.697 60 D CB -1.535 39.353 40.800 0.146 0.000 1.012 60 D HN 0.985 nan 8.370 nan 0.000 0.496 61 G N -0.937 107.913 108.800 0.083 0.000 2.582 61 G HA2 0.299 4.259 3.960 -0.001 0.000 0.222 61 G HA3 0.299 4.259 3.960 -0.001 0.000 0.222 61 G C -0.766 174.107 174.900 -0.045 0.000 1.311 61 G CA 0.774 45.976 45.100 0.169 0.000 0.915 61 G HN 1.415 nan 8.290 nan 0.000 0.528 62 H N -2.368 116.702 119.070 -0.001 0.000 6.148 62 H HA 0.190 4.746 4.556 -0.001 0.000 0.875 62 H C -0.621 174.704 175.328 -0.005 0.000 1.984 62 H CA -0.498 55.548 56.048 -0.002 0.000 1.423 62 H CB -0.255 29.511 29.762 0.005 0.000 4.589 62 H HN 0.887 nan 8.280 nan 0.000 0.669 63 L N 5.227 126.500 121.223 0.083 0.000 2.456 63 L HA 0.269 4.609 4.340 -0.001 0.000 0.277 63 L C -0.626 176.280 176.870 0.061 0.000 1.124 63 L CA 0.043 54.901 54.840 0.030 0.000 0.880 63 L CB -0.058 41.968 42.059 -0.055 0.000 1.192 63 L HN 0.443 nan 8.230 nan 0.000 0.463 64 I N 7.173 127.778 120.570 0.058 0.000 2.330 64 I HA 0.295 4.465 4.170 -0.001 0.000 0.286 64 I C -0.337 175.826 176.117 0.077 0.000 1.025 64 I CA -0.486 60.854 61.300 0.067 0.000 1.197 64 I CB 1.086 39.121 38.000 0.058 0.000 1.358 64 I HN 0.177 nan 8.210 nan 0.000 0.467 65 V N 6.824 126.806 119.914 0.114 0.000 2.409 65 V HA 0.384 4.503 4.120 -0.001 0.000 0.291 65 V C 0.418 176.633 176.094 0.203 0.000 1.020 65 V CA -0.717 61.688 62.300 0.175 0.000 0.848 65 V CB 1.325 33.306 31.823 0.263 0.000 0.990 65 V HN 0.776 nan 8.190 nan 0.000 0.430 66 N N 4.135 122.968 118.700 0.222 0.000 2.727 66 N HA -0.222 4.518 4.740 -0.001 0.000 0.249 66 N C 1.240 176.810 175.510 0.101 0.000 1.048 66 N CA 1.508 54.657 53.050 0.165 0.000 0.714 66 N CB -1.028 37.562 38.487 0.173 0.000 0.959 66 N HN 1.513 nan 8.380 nan 0.000 0.544 67 G N -1.740 107.112 108.800 0.087 0.000 2.212 67 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.266 67 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.266 67 G C -0.020 174.912 174.900 0.053 0.000 0.978 67 G CA 0.872 46.007 45.100 0.058 0.000 0.632 67 G HN 0.385 nan 8.290 nan 0.000 0.537 68 K N 1.041 121.484 120.400 0.073 0.000 2.213 68 K HA 0.389 4.708 4.320 -0.001 0.000 0.270 68 K C 0.321 176.967 176.600 0.077 0.000 1.002 68 K CA -0.593 55.734 56.287 0.066 0.000 0.868 68 K CB 1.495 34.036 32.500 0.069 0.000 1.093 68 K HN 0.290 nan 8.250 nan 0.000 0.454 69 K N 2.937 123.372 120.400 0.058 0.000 2.416 69 K HA 0.215 4.535 4.320 -0.001 0.000 0.283 69 K C 0.105 176.760 176.600 0.091 0.000 1.037 69 K CA -0.050 56.278 56.287 0.069 0.000 0.995 69 K CB 0.477 33.003 32.500 0.043 0.000 0.938 69 K HN 0.341 nan 8.250 nan 0.000 0.475 70 I N 3.233 123.861 120.570 0.097 0.000 2.406 70 I HA 0.256 4.426 4.170 -0.001 0.000 0.290 70 I C 0.324 176.479 176.117 0.065 0.000 0.999 70 I CA -0.688 60.665 61.300 0.088 0.000 1.124 70 I CB 1.392 39.436 38.000 0.073 0.000 1.289 70 I HN 0.575 nan 8.210 nan 0.000 0.441 71 R N 4.874 125.416 120.500 0.071 0.000 2.401 71 R HA 0.437 4.776 4.340 -0.001 0.000 0.299 71 R C -1.262 175.033 176.300 -0.010 0.000 1.064 71 R CA -0.155 55.969 56.100 0.040 0.000 1.000 71 R CB 0.822 31.154 30.300 0.055 0.000 0.973 71 R HN 0.457 nan 8.270 nan 0.000 0.438 72 V N 4.842 124.722 119.914 -0.056 0.000 2.409 72 V HA 0.302 4.422 4.120 -0.001 0.000 0.291 72 V C 0.066 176.109 176.094 -0.085 0.000 1.020 72 V CA -0.564 61.682 62.300 -0.090 0.000 0.848 72 V CB 1.690 33.444 31.823 -0.115 0.000 0.990 72 V HN 0.996 nan 8.190 nan 0.000 0.430 73 T N 1.512 116.016 114.554 -0.083 0.000 2.930 73 T HA 0.820 5.169 4.350 -0.001 0.000 0.290 73 T C -0.089 174.578 174.700 -0.054 0.000 1.052 73 T CA -0.437 61.610 62.100 -0.089 0.000 1.017 73 T CB 2.296 71.077 68.868 -0.146 0.000 1.137 73 T HN 0.847 nan 8.240 nan 0.000 0.511 74 A N 1.265 124.058 122.820 -0.044 0.000 3.129 74 A HA 0.497 4.817 4.320 -0.001 0.000 0.282 74 A C -0.057 177.522 177.584 -0.007 0.000 0.948 74 A CA -0.659 51.373 52.037 -0.008 0.000 1.027 74 A CB 0.041 19.043 19.000 0.004 0.000 1.123 74 A HN 0.662 nan 8.150 nan 0.000 0.485 75 E N 0.745 120.931 120.200 -0.024 0.000 2.130 75 E HA 0.225 4.575 4.350 -0.001 0.000 0.284 75 E C 0.532 177.147 176.600 0.024 0.000 1.018 75 E CA -0.448 55.936 56.400 -0.027 0.000 0.817 75 E CB 1.057 30.703 29.700 -0.089 0.000 1.078 75 E HN 0.466 nan 8.360 nan 0.000 0.396 76 R N 1.165 121.691 120.500 0.043 0.000 2.152 76 R HA -0.120 4.219 4.340 -0.001 0.000 0.232 76 R C 0.267 176.630 176.300 0.105 0.000 1.117 76 R CA 0.945 57.104 56.100 0.098 0.000 0.981 76 R CB 0.156 30.507 30.300 0.085 0.000 0.870 76 R HN 0.363 nan 8.270 nan 0.000 0.451 77 D N -0.313 120.091 120.400 0.006 0.000 2.349 77 D HA 0.147 4.787 4.640 -0.001 0.000 0.232 77 D C -1.971 174.225 176.300 -0.174 0.000 1.071 77 D CA -2.583 51.368 54.000 -0.081 0.000 0.832 77 D CB 1.792 42.555 40.800 -0.062 0.000 1.086 77 D HN -0.249 nan 8.370 nan 0.000 0.504 78 P HA -0.099 nan 4.420 nan 0.000 0.219 78 P C 1.009 178.156 177.300 -0.254 0.000 1.146 78 P CA 1.023 63.907 63.100 -0.359 0.000 0.808 78 P CB 0.164 31.372 31.700 -0.819 0.000 0.779 79 A N -0.160 122.522 122.820 -0.229 0.000 2.024 79 A HA -0.183 4.136 4.320 -0.001 0.000 0.220 79 A C 1.872 179.382 177.584 -0.124 0.000 1.164 79 A CA 1.492 53.444 52.037 -0.142 0.000 0.643 79 A CB -1.159 17.773 19.000 -0.113 0.000 0.806 79 A HN 0.170 nan 8.150 nan 0.000 0.451 80 N N -0.258 118.355 118.700 -0.144 0.000 2.370 80 N HA 0.152 4.891 4.740 -0.001 0.000 0.198 80 N C 1.056 176.440 175.510 -0.211 0.000 1.156 80 N CA 0.166 53.132 53.050 -0.140 0.000 0.839 80 N CB 0.154 38.575 38.487 -0.109 0.000 0.989 80 N HN 0.491 nan 8.380 nan 0.000 0.468 81 L N 0.576 121.611 121.223 -0.313 0.000 2.179 81 L HA 0.017 4.357 4.340 -0.001 0.000 0.208 81 L C 0.431 176.948 176.870 -0.589 0.000 1.096 81 L CA 0.495 54.976 54.840 -0.598 0.000 0.779 81 L CB -0.176 41.254 42.059 -1.048 0.000 0.922 81 L HN 0.060 nan 8.230 nan 0.000 0.443 82 K N -1.268 118.924 120.400 -0.347 0.000 3.244 82 K HA -0.251 4.068 4.320 -0.001 0.000 0.270 82 K C 0.383 176.915 176.600 -0.115 0.000 1.016 82 K CA 0.394 56.578 56.287 -0.172 0.000 0.754 82 K CB -1.828 30.594 32.500 -0.130 0.000 1.326 82 K HN 0.352 nan 8.250 nan 0.000 0.465 83 W N 1.411 122.728 121.300 0.027 0.000 2.335 83 W HA -0.238 4.422 4.660 -0.001 0.000 0.311 83 W C 2.250 178.778 176.519 0.015 0.000 1.213 83 W CA 1.127 58.486 57.345 0.024 0.000 1.274 83 W CB -0.245 29.233 29.460 0.030 0.000 1.148 83 W HN 0.504 nan 8.180 nan 0.000 0.498 84 D N 0.534 121.081 120.400 0.244 0.000 2.228 84 D HA -0.271 4.368 4.640 -0.001 0.000 0.203 84 D C 1.480 177.839 176.300 0.098 0.000 0.988 84 D CA 1.664 55.749 54.000 0.141 0.000 0.864 84 D CB -1.038 39.821 40.800 0.099 0.000 0.928 84 D HN 0.307 nan 8.370 nan 0.000 0.469 85 E N -0.401 119.848 120.200 0.080 0.000 2.333 85 E HA -0.064 4.285 4.350 -0.001 0.000 0.198 85 E C 1.465 178.102 176.600 0.062 0.000 1.007 85 E CA 0.351 56.781 56.400 0.050 0.000 0.845 85 E CB 0.225 29.935 29.700 0.017 0.000 0.766 85 E HN 0.174 nan 8.360 nan 0.000 0.507 86 V N -1.207 118.766 119.914 0.098 0.000 3.346 86 V HA 0.311 4.430 4.120 -0.001 0.000 0.309 86 V C 0.547 176.701 176.094 0.100 0.000 1.457 86 V CA 0.708 63.069 62.300 0.101 0.000 1.069 86 V CB 0.624 32.521 31.823 0.123 0.000 0.944 86 V HN 0.356 nan 8.190 nan 0.000 0.449 87 G N 1.043 109.903 108.800 0.101 0.000 2.212 87 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.255 87 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.255 87 G C 0.034 174.970 174.900 0.060 0.000 1.062 87 G CA 0.268 45.410 45.100 0.071 0.000 0.815 87 G HN 0.641 nan 8.290 nan 0.000 0.497 88 V N 0.840 120.809 119.914 0.092 0.000 2.508 88 V HA 0.191 4.310 4.120 -0.001 0.000 0.281 88 V C 1.310 177.378 176.094 -0.043 0.000 1.041 88 V CA 0.382 62.688 62.300 0.010 0.000 1.016 88 V CB 1.236 33.053 31.823 -0.010 0.000 0.984 88 V HN 0.389 nan 8.190 nan 0.000 0.478 89 D N 3.319 123.671 120.400 -0.080 0.000 2.146 89 D HA 0.039 4.679 4.640 -0.001 0.000 0.209 89 D C 0.369 176.584 176.300 -0.141 0.000 0.973 89 D CA 1.156 55.105 54.000 -0.085 0.000 0.860 89 D CB 0.379 41.134 40.800 -0.074 0.000 1.015 89 D HN 0.378 nan 8.370 nan 0.000 0.465 90 V N 1.307 121.103 119.914 -0.197 0.000 2.604 90 V HA 0.335 4.455 4.120 -0.001 0.000 0.305 90 V C -0.109 175.755 176.094 -0.383 0.000 1.043 90 V CA -0.843 61.314 62.300 -0.240 0.000 0.888 90 V CB 2.814 34.528 31.823 -0.182 0.000 0.995 90 V HN -0.208 nan 8.190 nan 0.000 0.429 91 V N 3.420 123.059 119.914 -0.459 0.000 2.370 91 V HA 0.626 4.745 4.120 -0.001 0.000 0.283 91 V C 0.543 176.412 176.094 -0.374 0.000 1.023 91 V CA -0.518 61.393 62.300 -0.648 0.000 0.857 91 V CB 1.641 32.841 31.823 -1.039 0.000 0.985 91 V HN 1.012 nan 8.190 nan 0.000 0.443 92 A N 4.045 126.702 122.820 -0.271 0.000 2.376 92 A HA 0.510 4.829 4.320 -0.001 0.000 0.298 92 A C 0.177 177.732 177.584 -0.048 0.000 1.271 92 A CA -0.204 51.769 52.037 -0.107 0.000 0.926 92 A CB 0.020 18.999 19.000 -0.035 0.000 1.141 92 A HN 0.830 nan 8.150 nan 0.000 0.539 93 E N 2.772 122.981 120.200 0.016 0.000 2.001 93 E HA 0.531 4.881 4.350 -0.001 0.000 0.279 93 E C 0.194 176.914 176.600 0.200 0.000 1.045 93 E CA 0.277 56.770 56.400 0.156 0.000 0.833 93 E CB 0.611 30.465 29.700 0.256 0.000 1.077 93 E HN 0.522 nan 8.360 nan 0.000 0.397 94 A N 3.479 126.425 122.820 0.210 0.000 2.606 94 A HA 0.126 4.445 4.320 -0.001 0.000 0.290 94 A C 1.291 178.971 177.584 0.159 0.000 1.174 94 A CA 0.272 52.418 52.037 0.182 0.000 0.958 94 A CB -0.238 18.868 19.000 0.176 0.000 1.194 94 A HN 0.610 nan 8.150 nan 0.000 0.526 95 T N -4.503 110.154 114.554 0.170 0.000 3.043 95 T HA 0.321 4.670 4.350 -0.001 0.000 0.263 95 T C 1.683 176.376 174.700 -0.012 0.000 1.094 95 T CA 1.334 63.486 62.100 0.087 0.000 1.127 95 T CB -0.119 68.797 68.868 0.080 0.000 0.905 95 T HN 1.640 nan 8.240 nan 0.000 0.490 96 G N 1.182 109.979 108.800 -0.006 0.000 2.184 96 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.264 96 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.264 96 G C 0.705 175.518 174.900 -0.145 0.000 0.975 96 G CA 0.517 45.589 45.100 -0.047 0.000 0.642 96 G HN 0.569 nan 8.290 nan 0.000 0.536 97 L N -1.306 119.711 121.223 -0.344 0.000 2.556 97 L HA 0.428 4.767 4.340 -0.001 0.000 0.226 97 L C 0.484 176.952 176.870 -0.669 0.000 1.089 97 L CA 0.226 54.674 54.840 -0.654 0.000 0.864 97 L CB 0.197 41.566 42.059 -1.150 0.000 1.067 97 L HN 0.151 nan 8.230 nan 0.000 0.477 98 F N 0.481 120.481 119.950 0.084 0.000 2.523 98 F HA 0.347 4.873 4.527 -0.001 0.000 0.322 98 F C 0.394 176.248 175.800 0.090 0.000 1.361 98 F CA -0.422 57.626 58.000 0.081 0.000 1.151 98 F CB 0.152 39.206 39.000 0.090 0.000 1.391 98 F HN -0.172 nan 8.300 nan 0.000 0.566 99 L N 1.045 122.373 121.223 0.175 0.000 2.965 99 L HA 0.249 4.588 4.340 -0.001 0.000 0.254 99 L C 0.450 177.387 176.870 0.111 0.000 1.220 99 L CA -0.047 54.871 54.840 0.130 0.000 1.023 99 L CB -0.048 42.057 42.059 0.077 0.000 1.355 99 L HN 0.417 nan 8.230 nan 0.000 0.545 100 T N -6.435 108.196 114.554 0.128 0.000 2.916 100 T HA 0.180 4.529 4.350 -0.001 0.000 0.292 100 T C 0.691 175.453 174.700 0.104 0.000 1.055 100 T CA -0.712 61.447 62.100 0.098 0.000 1.009 100 T CB 2.451 71.368 68.868 0.083 0.000 1.118 100 T HN -0.005 nan 8.240 nan 0.000 0.497 101 D N 0.435 120.884 120.400 0.083 0.000 2.116 101 D HA -0.190 4.450 4.640 -0.001 0.000 0.193 101 D C 1.510 177.850 176.300 0.067 0.000 0.998 101 D CA 1.691 55.737 54.000 0.077 0.000 0.836 101 D CB 0.102 40.939 40.800 0.063 0.000 0.951 101 D HN 0.771 nan 8.370 nan 0.000 0.449 102 E N -0.532 119.703 120.200 0.059 0.000 2.048 102 E HA -0.219 4.131 4.350 -0.001 0.000 0.202 102 E C 2.238 178.862 176.600 0.040 0.000 1.021 102 E CA 2.325 58.753 56.400 0.046 0.000 0.825 102 E CB -0.135 29.595 29.700 0.049 0.000 0.756 102 E HN 0.505 nan 8.360 nan 0.000 0.454 103 T N -0.883 113.716 114.554 0.074 0.000 2.770 103 T HA 0.020 4.370 4.350 -0.001 0.000 0.263 103 T C 2.113 176.807 174.700 -0.010 0.000 1.039 103 T CA 0.980 63.123 62.100 0.072 0.000 1.142 103 T CB -0.307 68.725 68.868 0.273 0.000 0.868 103 T HN 0.176 nan 8.240 nan 0.000 0.435 104 A N 1.558 124.434 122.820 0.093 0.000 2.015 104 A HA 0.057 4.377 4.320 -0.001 0.000 0.219 104 A C 2.431 180.066 177.584 0.084 0.000 1.163 104 A CA 1.377 53.492 52.037 0.130 0.000 0.646 104 A CB -0.773 18.348 19.000 0.202 0.000 0.806 104 A HN 0.501 nan 8.150 nan 0.000 0.448 105 R N -0.059 120.468 120.500 0.046 0.000 2.237 105 R HA -0.052 4.288 4.340 -0.001 0.000 0.219 105 R C 1.785 178.091 176.300 0.009 0.000 1.080 105 R CA 1.168 57.295 56.100 0.046 0.000 0.995 105 R CB -0.188 30.135 30.300 0.039 0.000 0.875 105 R HN 0.505 nan 8.270 nan 0.000 0.462 106 K N -0.665 119.681 120.400 -0.089 0.000 2.152 106 K HA -0.185 4.135 4.320 -0.001 0.000 0.206 106 K C 1.703 178.261 176.600 -0.071 0.000 1.048 106 K CA 1.319 57.520 56.287 -0.145 0.000 0.933 106 K CB -0.129 32.191 32.500 -0.299 0.000 0.721 106 K HN 0.397 nan 8.250 nan 0.000 0.447 107 H N 0.428 119.558 119.070 0.101 0.000 2.353 107 H HA -0.070 4.485 4.556 -0.001 0.000 0.300 107 H C 2.175 177.630 175.328 0.212 0.000 1.090 107 H CA 1.210 57.411 56.048 0.255 0.000 1.327 107 H CB -0.178 29.688 29.762 0.172 0.000 1.383 107 H HN 0.185 nan 8.280 nan 0.000 0.508 108 I N 0.163 120.865 120.570 0.221 0.000 2.252 108 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 108 I C 2.689 178.876 176.117 0.117 0.000 1.102 108 I CA 1.560 62.945 61.300 0.142 0.000 1.385 108 I CB -0.268 37.788 38.000 0.093 0.000 1.064 108 I HN 0.199 nan 8.210 nan 0.000 0.414 109 T N 0.208 114.813 114.554 0.085 0.000 3.007 109 T HA -0.020 4.329 4.350 -0.001 0.000 0.270 109 T C 1.555 176.294 174.700 0.065 0.000 1.107 109 T CA 1.195 63.328 62.100 0.055 0.000 1.118 109 T CB -0.100 68.780 68.868 0.020 0.000 0.889 109 T HN 0.385 nan 8.240 nan 0.000 0.506 110 A N -0.647 122.242 122.820 0.116 0.000 2.251 110 A HA 0.597 4.916 4.320 -0.001 0.000 0.209 110 A C 1.797 179.496 177.584 0.191 0.000 1.187 110 A CA 0.673 52.776 52.037 0.110 0.000 0.823 110 A CB -0.659 18.380 19.000 0.066 0.000 0.846 110 A HN 1.076 nan 8.150 nan 0.000 0.486 111 G N -2.319 106.606 108.800 0.208 0.000 2.211 111 G HA2 0.177 4.136 3.960 -0.001 0.000 0.201 111 G HA3 0.177 4.136 3.960 -0.001 0.000 0.201 111 G C 0.396 175.411 174.900 0.193 0.000 0.997 111 G CA 0.009 45.217 45.100 0.181 0.000 0.652 111 G HN 1.429 nan 8.290 nan 0.000 0.500 112 A N 0.078 123.037 122.820 0.231 0.000 2.322 112 A HA 0.792 5.111 4.320 -0.001 0.000 0.269 112 A C 1.152 178.757 177.584 0.036 0.000 1.094 112 A CA 0.796 52.874 52.037 0.068 0.000 0.807 112 A CB 0.641 19.560 19.000 -0.134 0.000 1.047 112 A HN 0.269 nan 8.150 nan 0.000 0.487 113 K N 0.212 120.605 120.400 -0.012 0.000 2.067 113 K HA 0.048 4.367 4.320 -0.001 0.000 0.203 113 K C 0.198 176.796 176.600 -0.004 0.000 1.048 113 K CA 1.159 57.444 56.287 -0.003 0.000 0.954 113 K CB 0.025 32.517 32.500 -0.014 0.000 0.737 113 K HN 0.649 nan 8.250 nan 0.000 0.444 114 K N 0.052 120.428 120.400 -0.041 0.000 2.480 114 K HA 0.485 4.805 4.320 -0.001 0.000 0.258 114 K C -1.484 175.074 176.600 -0.070 0.000 0.990 114 K CA -0.851 55.418 56.287 -0.030 0.000 0.857 114 K CB 2.977 35.457 32.500 -0.034 0.000 1.384 114 K HN -0.280 nan 8.250 nan 0.000 0.446 115 V N 1.427 121.325 119.914 -0.028 0.000 2.686 115 V HA 0.319 4.439 4.120 -0.001 0.000 0.306 115 V C -0.930 175.157 176.094 -0.011 0.000 1.065 115 V CA -0.960 61.318 62.300 -0.037 0.000 0.894 115 V CB 1.937 33.802 31.823 0.070 0.000 1.004 115 V HN 0.455 nan 8.190 nan 0.000 0.424 116 V N 5.609 125.497 119.914 -0.043 0.000 2.328 116 V HA 0.425 4.544 4.120 -0.001 0.000 0.278 116 V C 0.205 176.328 176.094 0.049 0.000 1.021 116 V CA -0.370 61.927 62.300 -0.005 0.000 0.838 116 V CB 1.403 33.193 31.823 -0.056 0.000 0.999 116 V HN 0.857 nan 8.190 nan 0.000 0.447 117 M N 3.771 123.434 119.600 0.105 0.000 2.200 117 M HA 0.183 4.662 4.480 -0.001 0.000 0.355 117 M C 0.944 177.351 176.300 0.178 0.000 1.283 117 M CA 0.029 55.418 55.300 0.148 0.000 1.124 117 M CB 1.007 33.700 32.600 0.155 0.000 1.625 117 M HN 0.743 nan 8.290 nan 0.000 0.463 118 T N -0.310 114.374 114.554 0.216 0.000 3.268 118 T HA 0.554 4.904 4.350 -0.001 0.000 0.244 118 T C 0.232 175.144 174.700 0.353 0.000 0.915 118 T CA -0.307 62.012 62.100 0.364 0.000 0.935 118 T CB -0.575 68.504 68.868 0.353 0.000 1.110 118 T HN 0.885 nan 8.240 nan 0.000 0.573 119 G N 1.206 110.159 108.800 0.254 0.000 2.523 119 G HA2 0.566 4.525 3.960 -0.001 0.000 0.291 119 G HA3 0.566 4.525 3.960 -0.001 0.000 0.291 119 G C -3.497 171.472 174.900 0.115 0.000 1.450 119 G CA -1.326 43.846 45.100 0.119 0.000 0.790 119 G HN 0.007 nan 8.290 nan 0.000 0.496 120 P HA 0.246 nan 4.420 nan 0.000 0.271 120 P C 0.366 177.694 177.300 0.045 0.000 1.216 120 P CA -0.133 62.997 63.100 0.050 0.000 0.771 120 P CB 0.927 32.636 31.700 0.016 0.000 0.864 121 S N 2.433 118.161 115.700 0.048 0.000 2.576 121 S HA 0.173 4.642 4.470 -0.001 0.000 0.276 121 S C 0.692 175.311 174.600 0.031 0.000 1.339 121 S CA -0.522 57.708 58.200 0.050 0.000 1.039 121 S CB 0.806 64.037 63.200 0.052 0.000 0.902 121 S HN 0.336 nan 8.310 nan 0.000 0.516 122 K N 0.735 121.156 120.400 0.035 0.000 2.404 122 K HA 0.087 4.407 4.320 -0.001 0.000 0.194 122 K C 0.042 176.656 176.600 0.023 0.000 1.023 122 K CA 0.249 56.550 56.287 0.022 0.000 1.094 122 K CB 0.003 32.516 32.500 0.022 0.000 0.841 122 K HN 0.807 nan 8.250 nan 0.000 0.523 123 D N -0.604 119.814 120.400 0.029 0.000 2.855 123 D HA -0.056 4.584 4.640 -0.001 0.000 0.231 123 D C 0.549 176.859 176.300 0.018 0.000 1.225 123 D CA -0.482 53.533 54.000 0.025 0.000 1.074 123 D CB -0.520 40.300 40.800 0.034 0.000 1.235 123 D HN -0.125 nan 8.370 nan 0.000 0.635 124 N N -0.816 117.895 118.700 0.019 0.000 2.398 124 N HA -0.017 4.723 4.740 -0.001 0.000 0.188 124 N C -0.416 175.101 175.510 0.013 0.000 1.122 124 N CA -0.034 53.022 53.050 0.010 0.000 0.866 124 N CB -0.767 37.726 38.487 0.010 0.000 0.970 124 N HN 0.241 nan 8.380 nan 0.000 0.462 125 T N 4.367 118.939 114.554 0.029 0.000 2.822 125 T HA 0.049 4.398 4.350 -0.001 0.000 0.288 125 T C -2.425 172.283 174.700 0.013 0.000 0.991 125 T CA -0.452 61.676 62.100 0.047 0.000 1.176 125 T CB 0.634 69.545 68.868 0.072 0.000 0.951 125 T HN 0.314 nan 8.240 nan 0.000 0.526 126 P HA 0.166 nan 4.420 nan 0.000 0.271 126 P C -0.560 176.579 177.300 -0.269 0.000 1.216 126 P CA -0.169 62.838 63.100 -0.155 0.000 0.776 126 P CB 0.581 32.224 31.700 -0.095 0.000 0.881 127 M N 2.691 122.026 119.600 -0.442 0.000 2.404 127 M HA 0.478 4.957 4.480 -0.001 0.000 0.338 127 M C -0.587 175.326 176.300 -0.645 0.000 1.150 127 M CA -0.433 54.674 55.300 -0.323 0.000 1.016 127 M CB 1.151 33.680 32.600 -0.119 0.000 1.672 127 M HN 0.184 nan 8.290 nan 0.000 0.448 128 F N 1.084 121.096 119.950 0.102 0.000 2.547 128 F HA 0.615 5.142 4.527 -0.001 0.000 0.316 128 F C -0.536 175.423 175.800 0.265 0.000 1.121 128 F CA -0.968 57.128 58.000 0.161 0.000 0.911 128 F CB 1.680 40.707 39.000 0.046 0.000 1.179 128 F HN 0.119 nan 8.300 nan 0.000 0.443 129 V N 2.926 123.075 119.914 0.392 0.000 2.444 129 V HA 0.335 4.454 4.120 -0.001 0.000 0.294 129 V C -0.200 175.861 176.094 -0.055 0.000 1.022 129 V CA -1.192 61.224 62.300 0.193 0.000 0.850 129 V CB 1.709 33.575 31.823 0.071 0.000 0.992 129 V HN 0.638 nan 8.190 nan 0.000 0.426 130 K N 3.717 123.787 120.400 -0.549 0.000 2.451 130 K HA 0.428 4.748 4.320 -0.001 0.000 0.280 130 K C 1.155 177.432 176.600 -0.539 0.000 1.020 130 K CA 1.391 56.895 56.287 -1.307 0.000 1.008 130 K CB 0.258 31.955 32.500 -1.337 0.000 0.917 130 K HN 1.072 nan 8.250 nan 0.000 0.478 131 G N 2.195 110.735 108.800 -0.434 0.000 2.241 131 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.244 131 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.244 131 G C 0.740 175.568 174.900 -0.119 0.000 0.998 131 G CA 0.488 45.461 45.100 -0.212 0.000 0.621 131 G HN 0.876 nan 8.290 nan 0.000 0.519 132 A N 0.514 123.277 122.820 -0.094 0.000 1.983 132 A HA 0.523 4.843 4.320 -0.001 0.000 0.207 132 A C 1.408 179.020 177.584 0.047 0.000 1.412 132 A CA 1.804 53.831 52.037 -0.016 0.000 0.750 132 A CB 0.074 19.073 19.000 -0.002 0.000 1.047 132 A HN 1.300 nan 8.150 nan 0.000 0.504 133 N N -1.663 117.118 118.700 0.135 0.000 2.361 133 N HA 0.097 4.837 4.740 -0.001 0.000 0.253 133 N C 0.017 175.788 175.510 0.435 0.000 1.413 133 N CA -0.268 52.924 53.050 0.236 0.000 0.821 133 N CB -0.594 38.011 38.487 0.198 0.000 1.380 133 N HN 0.063 nan 8.380 nan 0.000 0.493 134 F N 1.995 121.963 119.950 0.030 0.000 2.120 134 F HA -0.070 4.457 4.527 -0.001 0.000 0.300 134 F C 1.395 177.107 175.800 -0.147 0.000 1.095 134 F CA 1.235 59.102 58.000 -0.221 0.000 1.249 134 F CB -0.366 38.305 39.000 -0.549 0.000 0.995 134 F HN 0.061 nan 8.300 nan 0.000 0.480 135 D N -0.276 120.235 120.400 0.185 0.000 2.384 135 D HA -0.106 4.534 4.640 -0.001 0.000 0.222 135 D C 1.847 178.275 176.300 0.213 0.000 0.976 135 D CA 0.612 54.741 54.000 0.216 0.000 0.915 135 D CB -0.194 40.701 40.800 0.158 0.000 0.896 135 D HN 0.166 nan 8.370 nan 0.000 0.523 136 K N 0.062 120.622 120.400 0.268 0.000 2.444 136 K HA -0.031 4.289 4.320 -0.001 0.000 0.193 136 K C 0.343 177.154 176.600 0.351 0.000 1.024 136 K CA -0.351 56.112 56.287 0.294 0.000 1.077 136 K CB -0.573 32.114 32.500 0.312 0.000 0.833 136 K HN 0.266 nan 8.250 nan 0.000 0.517 137 Y N 1.791 122.107 120.300 0.027 0.000 2.620 137 Y HA 0.082 4.631 4.550 -0.001 0.000 0.330 137 Y C 0.446 176.301 175.900 -0.075 0.000 1.186 137 Y CA -0.448 57.455 58.100 -0.328 0.000 1.467 137 Y CB 0.476 38.547 38.460 -0.649 0.000 1.262 137 Y HN 0.070 nan 8.280 nan 0.000 0.550 138 A N 4.889 127.274 122.820 -0.725 0.000 2.812 138 A HA 0.501 4.820 4.320 -0.001 0.000 0.294 138 A C 1.136 178.325 177.584 -0.658 0.000 1.014 138 A CA 0.002 51.730 52.037 -0.516 0.000 1.024 138 A CB -0.926 17.961 19.000 -0.189 0.000 1.162 138 A HN 1.773 nan 8.150 nan 0.000 0.511 139 G N -0.370 107.692 108.800 -1.229 0.000 2.162 139 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.260 139 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.260 139 G C 0.162 174.888 174.900 -0.291 0.000 0.976 139 G CA 0.506 45.248 45.100 -0.598 0.000 0.655 139 G HN 0.691 nan 8.290 nan 0.000 0.533 140 Q N 0.582 120.190 119.800 -0.321 0.000 2.349 140 Q HA 0.386 4.726 4.340 -0.001 0.000 0.287 140 Q C 1.401 177.505 176.000 0.173 0.000 1.044 140 Q CA 0.846 56.669 55.803 0.034 0.000 0.918 140 Q CB 0.582 29.415 28.738 0.157 0.000 1.242 140 Q HN 0.554 nan 8.270 nan 0.000 0.405 141 D N 1.025 121.493 120.400 0.113 0.000 2.333 141 D HA 0.007 4.647 4.640 -0.001 0.000 0.208 141 D C -0.054 176.306 176.300 0.101 0.000 0.984 141 D CA 0.582 54.641 54.000 0.099 0.000 0.873 141 D CB 0.308 41.145 40.800 0.062 0.000 0.935 141 D HN 0.406 nan 8.370 nan 0.000 0.521 142 I N 1.248 121.895 120.570 0.128 0.000 2.478 142 I HA 0.335 4.505 4.170 -0.001 0.000 0.287 142 I C -0.662 175.560 176.117 0.176 0.000 1.042 142 I CA -1.265 60.112 61.300 0.127 0.000 1.067 142 I CB 2.375 40.444 38.000 0.115 0.000 1.233 142 I HN -0.140 nan 8.210 nan 0.000 0.431 143 V N 1.993 122.011 119.914 0.174 0.000 3.102 143 V HA 0.767 4.886 4.120 -0.001 0.000 0.312 143 V C -0.587 175.616 176.094 0.182 0.000 1.135 143 V CA -0.601 61.851 62.300 0.253 0.000 1.022 143 V CB 2.029 34.078 31.823 0.376 0.000 1.056 143 V HN 0.690 nan 8.190 nan 0.000 0.436 144 S N 0.905 116.719 115.700 0.191 0.000 2.482 144 S HA 0.402 4.871 4.470 -0.001 0.000 0.303 144 S C 0.350 175.059 174.600 0.182 0.000 1.091 144 S CA -0.537 57.756 58.200 0.156 0.000 1.057 144 S CB 1.222 64.491 63.200 0.114 0.000 1.031 144 S HN 0.995 nan 8.310 nan 0.000 0.485 145 N N 2.947 121.758 118.700 0.184 0.000 2.434 145 N HA 0.198 4.938 4.740 -0.001 0.000 0.196 145 N C 0.812 176.495 175.510 0.289 0.000 1.183 145 N CA 0.517 53.678 53.050 0.184 0.000 0.849 145 N CB -0.311 38.164 38.487 -0.019 0.000 0.992 145 N HN 0.889 nan 8.380 nan 0.000 0.460 146 A N 0.226 123.191 122.820 0.241 0.000 5.953 146 A HA -0.254 4.066 4.320 -0.001 0.000 0.267 146 A C 0.357 178.084 177.584 0.238 0.000 2.116 146 A CA 0.869 53.021 52.037 0.192 0.000 0.711 146 A CB -1.902 17.179 19.000 0.135 0.000 1.100 146 A HN 0.594 nan 8.150 nan 0.000 0.364 150 T N 3.073 117.569 114.554 -0.096 0.000 2.720 150 T HA -0.103 4.247 4.350 -0.001 0.000 0.268 150 T C 1.795 176.456 174.700 -0.066 0.000 1.037 150 T CA 1.337 63.402 62.100 -0.059 0.000 1.144 150 T CB -0.394 68.472 68.868 -0.003 0.000 0.864 150 T HN 0.337 nan 8.240 nan 0.000 0.444 151 N N 0.310 118.991 118.700 -0.031 0.000 2.348 151 N HA -0.104 4.635 4.740 -0.001 0.000 0.185 151 N C 2.090 177.529 175.510 -0.119 0.000 1.019 151 N CA 0.934 53.973 53.050 -0.018 0.000 0.880 151 N CB -0.258 38.296 38.487 0.111 0.000 0.965 151 N HN 0.423 nan 8.380 nan 0.000 0.437 152 C N 0.017 119.141 119.300 -0.293 0.000 2.538 152 C HA 0.119 4.578 4.460 -0.001 0.000 0.281 152 C C 2.595 177.470 174.990 -0.192 0.000 1.320 152 C CA -0.028 58.783 59.018 -0.346 0.000 1.714 152 C CB -0.993 26.221 27.740 -0.876 0.000 2.095 152 C HN 0.330 nan 8.230 nan 0.000 0.497 153 L N 2.137 123.251 121.223 -0.181 0.000 2.095 153 L HA 0.242 4.582 4.340 -0.001 0.000 0.204 153 L C 2.641 179.479 176.870 -0.054 0.000 1.080 153 L CA 2.416 57.200 54.840 -0.093 0.000 0.759 153 L CB -1.133 40.878 42.059 -0.080 0.000 0.914 153 L HN 0.363 nan 8.230 nan 0.000 0.439 154 A N 0.443 123.230 122.820 -0.055 0.000 1.859 154 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 154 A C 0.127 177.691 177.584 -0.034 0.000 1.198 154 A CA 2.245 54.261 52.037 -0.035 0.000 0.629 154 A CB -2.179 16.805 19.000 -0.028 0.000 0.830 154 A HN 0.445 nan 8.150 nan 0.000 0.446 155 P HA -0.136 nan 4.420 nan 0.000 0.215 155 P C 1.694 178.977 177.300 -0.029 0.000 1.153 155 P CA 1.019 64.093 63.100 -0.044 0.000 0.853 155 P CB -0.095 31.575 31.700 -0.050 0.000 0.788 156 L N -0.156 121.060 121.223 -0.012 0.000 1.994 156 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 156 L C 2.275 179.150 176.870 0.008 0.000 1.071 156 L CA 2.177 57.023 54.840 0.011 0.000 0.745 156 L CB -1.617 40.476 42.059 0.056 0.000 0.892 156 L HN -0.112 nan 8.230 nan 0.000 0.431 157 A N -0.315 122.509 122.820 0.007 0.000 1.892 157 A HA -0.333 3.987 4.320 -0.001 0.000 0.218 157 A C 2.465 180.050 177.584 0.002 0.000 1.188 157 A CA 2.330 54.375 52.037 0.013 0.000 0.631 157 A CB -0.788 18.215 19.000 0.005 0.000 0.822 157 A HN 0.562 nan 8.150 nan 0.000 0.447 158 K N -0.453 119.938 120.400 -0.015 0.000 2.009 158 K HA -0.138 4.181 4.320 -0.001 0.000 0.210 158 K C 1.820 178.392 176.600 -0.047 0.000 1.049 158 K CA 1.908 58.178 56.287 -0.028 0.000 0.929 158 K CB -0.365 32.115 32.500 -0.033 0.000 0.714 158 K HN 0.225 nan 8.250 nan 0.000 0.440 159 V N 1.763 121.644 119.914 -0.055 0.000 2.343 159 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 159 V C 2.376 178.413 176.094 -0.094 0.000 1.051 159 V CA 1.513 63.759 62.300 -0.089 0.000 1.036 159 V CB -0.421 31.345 31.823 -0.094 0.000 0.654 159 V HN 0.359 nan 8.190 nan 0.000 0.451 160 I N 0.656 121.221 120.570 -0.007 0.000 2.252 160 I HA -0.182 3.988 4.170 -0.001 0.000 0.245 160 I C 2.371 178.533 176.117 0.075 0.000 1.102 160 I CA 1.839 63.206 61.300 0.111 0.000 1.385 160 I CB -1.551 36.541 38.000 0.155 0.000 1.064 160 I HN 0.419 nan 8.210 nan 0.000 0.414 161 N N 1.460 120.175 118.700 0.024 0.000 2.084 161 N HA -0.197 4.543 4.740 -0.001 0.000 0.190 161 N C 1.428 176.909 175.510 -0.049 0.000 1.030 161 N CA 1.629 54.685 53.050 0.011 0.000 0.849 161 N CB -0.070 38.422 38.487 0.008 0.000 1.012 161 N HN 0.172 nan 8.380 nan 0.000 0.423 162 D N -0.182 120.162 120.400 -0.094 0.000 2.123 162 D HA -0.113 4.527 4.640 -0.001 0.000 0.196 162 D C 1.443 177.611 176.300 -0.220 0.000 0.992 162 D CA 0.905 54.828 54.000 -0.129 0.000 0.833 162 D CB -0.351 40.373 40.800 -0.126 0.000 0.954 162 D HN 0.407 nan 8.370 nan 0.000 0.455 163 N N -0.992 117.469 118.700 -0.398 0.000 2.290 163 N HA -0.021 4.718 4.740 -0.001 0.000 0.179 163 N C 0.761 175.787 175.510 -0.806 0.000 1.016 163 N CA 0.690 53.269 53.050 -0.785 0.000 0.871 163 N CB 0.279 37.929 38.487 -1.395 0.000 0.987 163 N HN 0.207 nan 8.380 nan 0.000 0.431 164 F N -0.690 119.252 119.950 -0.014 0.000 2.880 164 F HA 0.352 4.878 4.527 -0.001 0.000 0.346 164 F C 0.828 176.633 175.800 0.007 0.000 1.054 164 F CA -0.250 57.749 58.000 -0.001 0.000 1.151 164 F CB 0.237 39.239 39.000 0.004 0.000 1.066 164 F HN -0.171 nan 8.300 nan 0.000 0.566 165 G N 2.526 111.401 108.800 0.124 0.000 3.445 165 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.634 165 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.634 165 G C -0.576 174.387 174.900 0.106 0.000 0.909 165 G CA -0.769 44.383 45.100 0.086 0.000 0.740 165 G HN 0.248 nan 8.290 nan 0.000 0.441 166 I N 3.514 124.133 120.570 0.082 0.000 2.322 166 I HA 0.180 4.350 4.170 -0.001 0.000 0.292 166 I C 1.909 178.063 176.117 0.062 0.000 1.060 166 I CA -0.669 60.679 61.300 0.081 0.000 1.309 166 I CB 0.666 38.707 38.000 0.068 0.000 1.415 166 I HN 0.525 nan 8.210 nan 0.000 0.492 167 I N 5.361 125.970 120.570 0.066 0.000 2.163 167 I HA -0.136 4.033 4.170 -0.001 0.000 0.240 167 I C 0.718 176.861 176.117 0.044 0.000 1.081 167 I CA 1.198 62.526 61.300 0.048 0.000 1.353 167 I CB -0.049 37.977 38.000 0.043 0.000 1.054 167 I HN 0.667 nan 8.210 nan 0.000 0.407 168 E N -0.165 120.071 120.200 0.060 0.000 2.388 168 E HA 0.597 4.947 4.350 -0.001 0.000 0.282 168 E C -0.935 175.715 176.600 0.083 0.000 1.026 168 E CA -0.967 55.468 56.400 0.057 0.000 0.820 168 E CB 1.625 31.352 29.700 0.045 0.000 1.226 168 E HN 0.045 nan 8.360 nan 0.000 0.432 169 G N 1.284 110.125 108.800 0.068 0.000 2.696 169 G HA2 0.601 4.561 3.960 -0.001 0.000 0.295 169 G HA3 0.601 4.561 3.960 -0.001 0.000 0.295 169 G C -1.608 173.325 174.900 0.054 0.000 1.398 169 G CA -0.851 44.293 45.100 0.073 0.000 0.920 169 G HN 0.364 nan 8.290 nan 0.000 0.492 170 L N 1.873 123.129 121.223 0.055 0.000 2.385 170 L HA 0.643 4.982 4.340 -0.001 0.000 0.273 170 L C -0.110 176.772 176.870 0.019 0.000 0.990 170 L CA -0.750 54.111 54.840 0.035 0.000 0.821 170 L CB 2.347 44.435 42.059 0.049 0.000 1.279 170 L HN 0.456 nan 8.230 nan 0.000 0.412 171 M N 2.438 122.041 119.600 0.005 0.000 2.456 171 M HA 0.532 5.012 4.480 -0.001 0.000 0.324 171 M C -1.335 174.963 176.300 -0.003 0.000 1.124 171 M CA -0.071 55.229 55.300 -0.001 0.000 0.959 171 M CB 2.049 34.645 32.600 -0.008 0.000 1.692 171 M HN 0.515 nan 8.290 nan 0.000 0.444 172 T N 2.380 116.942 114.554 0.012 0.000 2.824 172 T HA 0.349 4.699 4.350 -0.001 0.000 0.282 172 T C -0.667 174.064 174.700 0.051 0.000 0.993 172 T CA -0.332 61.787 62.100 0.031 0.000 0.967 172 T CB 1.553 70.489 68.868 0.114 0.000 0.960 172 T HN 0.705 nan 8.240 nan 0.000 0.441 173 T N 2.834 117.431 114.554 0.070 0.000 2.749 173 T HA 0.469 4.819 4.350 -0.001 0.000 0.287 173 T C -0.295 174.507 174.700 0.170 0.000 0.970 173 T CA -0.517 61.666 62.100 0.139 0.000 0.980 173 T CB 0.200 69.219 68.868 0.251 0.000 0.924 173 T HN 0.333 nan 8.240 nan 0.000 0.456 174 V N 7.721 127.709 119.914 0.123 0.000 2.389 174 V HA 0.328 4.448 4.120 -0.001 0.000 0.264 174 V C 0.291 176.440 176.094 0.091 0.000 1.049 174 V CA -0.611 61.771 62.300 0.137 0.000 0.932 174 V CB 0.263 32.118 31.823 0.053 0.000 1.011 174 V HN 0.800 nan 8.190 nan 0.000 0.475 175 H N 3.472 122.569 119.070 0.044 0.000 2.572 175 H HA 0.685 5.240 4.556 -0.001 0.000 0.359 175 H C -0.006 175.325 175.328 0.006 0.000 1.134 175 H CA -0.279 55.768 56.048 -0.001 0.000 1.187 175 H CB 2.197 31.974 29.762 0.024 0.000 1.597 175 H HN 0.707 nan 8.280 nan 0.000 0.524 176 A N 2.855 125.631 122.820 -0.074 0.000 2.406 176 A HA 0.219 4.538 4.320 -0.001 0.000 0.243 176 A C 0.787 178.486 177.584 0.192 0.000 1.082 176 A CA 0.277 52.334 52.037 0.033 0.000 0.786 176 A CB -0.184 18.772 19.000 -0.073 0.000 1.029 176 A HN 0.774 nan 8.150 nan 0.000 0.495 177 T N -0.214 114.406 114.554 0.109 0.000 2.900 177 T HA 0.492 4.842 4.350 -0.001 0.000 0.307 177 T C 0.375 175.131 174.700 0.094 0.000 1.065 177 T CA 0.436 62.594 62.100 0.098 0.000 1.105 177 T CB 0.246 69.150 68.868 0.060 0.000 0.979 177 T HN 1.481 nan 8.240 nan 0.000 0.544 178 T N -0.861 113.738 114.554 0.074 0.000 2.742 178 T HA 0.708 5.058 4.350 -0.001 0.000 0.282 178 T C 1.544 176.267 174.700 0.038 0.000 1.025 178 T CA -0.457 61.680 62.100 0.062 0.000 1.020 178 T CB 0.885 69.789 68.868 0.059 0.000 1.317 178 T HN 0.801 nan 8.240 nan 0.000 0.538 179 A N 0.537 123.376 122.820 0.032 0.000 2.019 179 A HA 0.029 4.349 4.320 -0.001 0.000 0.219 179 A C 2.312 179.908 177.584 0.019 0.000 1.164 179 A CA 2.133 54.186 52.037 0.026 0.000 0.644 179 A CB -1.682 17.334 19.000 0.025 0.000 0.805 179 A HN 1.142 nan 8.150 nan 0.000 0.449 180 T N -2.377 112.182 114.554 0.009 0.000 3.072 180 T HA 0.048 4.397 4.350 -0.001 0.000 0.266 180 T C 0.915 175.620 174.700 0.007 0.000 1.127 180 T CA 0.538 62.639 62.100 0.001 0.000 1.107 180 T CB -0.206 68.651 68.868 -0.018 0.000 0.910 180 T HN 0.602 nan 8.240 nan 0.000 0.513 181 Q N 0.609 120.418 119.800 0.015 0.000 2.222 181 Q HA 0.466 4.806 4.340 -0.001 0.000 0.211 181 Q C -0.365 175.649 176.000 0.024 0.000 1.013 181 Q CA -0.815 55.000 55.803 0.020 0.000 0.993 181 Q CB 0.739 29.492 28.738 0.026 0.000 1.151 181 Q HN 0.144 nan 8.270 nan 0.000 0.544 182 K N 0.620 121.034 120.400 0.025 0.000 2.259 182 K HA 0.211 4.530 4.320 -0.001 0.000 0.249 182 K C 0.705 177.319 176.600 0.023 0.000 0.942 182 K CA -0.249 56.052 56.287 0.023 0.000 0.816 182 K CB 1.703 34.215 32.500 0.021 0.000 1.155 182 K HN 0.797 nan 8.250 nan 0.000 0.428 183 T N -2.320 112.247 114.554 0.021 0.000 2.821 183 T HA -0.036 4.313 4.350 -0.001 0.000 0.267 183 T C 1.201 175.911 174.700 0.016 0.000 1.046 183 T CA 0.830 62.941 62.100 0.020 0.000 1.139 183 T CB -0.312 68.568 68.868 0.019 0.000 0.871 183 T HN 0.438 nan 8.240 nan 0.000 0.454 184 V N -1.941 117.981 119.914 0.014 0.000 3.102 184 V HA 0.574 4.694 4.120 -0.001 0.000 0.312 184 V C -1.462 174.637 176.094 0.008 0.000 1.135 184 V CA -1.606 60.700 62.300 0.010 0.000 1.022 184 V CB 1.569 33.396 31.823 0.006 0.000 1.056 184 V HN -0.063 nan 8.190 nan 0.000 0.436 185 D N 2.226 122.629 120.400 0.005 0.000 2.660 185 D HA 0.435 5.074 4.640 -0.001 0.000 0.253 185 D C 0.436 176.731 176.300 -0.007 0.000 1.256 185 D CA 1.908 55.908 54.000 -0.001 0.000 0.914 185 D CB 0.286 41.081 40.800 -0.008 0.000 1.137 185 D HN 1.140 nan 8.370 nan 0.000 0.542 186 G N 1.916 110.713 108.800 -0.004 0.000 2.798 186 G HA2 0.639 4.599 3.960 -0.001 0.000 0.286 186 G HA3 0.639 4.599 3.960 -0.001 0.000 0.286 186 G C -2.925 171.971 174.900 -0.007 0.000 1.389 186 G CA -1.233 43.863 45.100 -0.006 0.000 0.894 186 G HN 0.145 nan 8.290 nan 0.000 0.488 187 P HA 0.391 nan 4.420 nan 0.000 0.282 187 P C -0.612 176.719 177.300 0.051 0.000 1.262 187 P CA -0.204 62.903 63.100 0.012 0.000 0.773 187 P CB 1.670 33.383 31.700 0.023 0.000 0.879 188 S N 2.227 117.967 115.700 0.066 0.000 2.293 188 S HA 0.115 4.584 4.470 -0.001 0.000 0.154 188 S C 1.108 175.792 174.600 0.140 0.000 1.602 188 S CA -0.550 57.695 58.200 0.075 0.000 1.260 188 S CB -0.571 62.665 63.200 0.060 0.000 1.270 188 S HN 0.567 nan 8.310 nan 0.000 0.416 189 H N 2.571 121.729 119.070 0.146 0.000 2.456 189 H HA 0.074 4.630 4.556 -0.000 0.000 0.296 189 H C 0.875 176.391 175.328 0.313 0.000 1.079 189 H CA 1.097 57.297 56.048 0.253 0.000 1.322 189 H CB 0.014 29.870 29.762 0.157 0.000 1.388 189 H HN 0.489 nan 8.280 nan 0.000 0.538 190 K N 0.228 120.464 120.400 -0.272 0.000 2.400 190 K HA 0.004 4.323 4.320 -0.001 0.000 0.194 190 K C -0.140 176.413 176.600 -0.078 0.000 1.033 190 K CA 0.664 56.844 56.287 -0.178 0.000 1.021 190 K CB 0.582 32.911 32.500 -0.285 0.000 0.808 190 K HN 0.156 nan 8.250 nan 0.000 0.505 191 D N -0.895 119.521 120.400 0.027 0.000 2.527 191 D HA 0.042 4.682 4.640 -0.001 0.000 0.242 191 D C 0.085 176.507 176.300 0.202 0.000 1.285 191 D CA -0.499 53.524 54.000 0.039 0.000 0.886 191 D CB 0.021 40.812 40.800 -0.014 0.000 1.402 191 D HN -0.138 nan 8.370 nan 0.000 0.528 192 W N 2.208 123.494 121.300 -0.023 0.000 2.317 192 W HA -0.109 4.550 4.660 -0.000 0.000 0.318 192 W C 2.035 178.552 176.519 -0.004 0.000 1.227 192 W CA 0.785 58.127 57.345 -0.004 0.000 1.269 192 W CB -0.716 28.747 29.460 0.005 0.000 1.155 192 W HN 0.411 nan 8.180 nan 0.000 0.484 193 R N -0.721 119.914 120.500 0.226 0.000 2.091 193 R HA -0.102 4.238 4.340 -0.001 0.000 0.238 193 R C 2.402 178.756 176.300 0.089 0.000 1.136 193 R CA 1.519 57.697 56.100 0.129 0.000 0.959 193 R CB -1.319 29.030 30.300 0.082 0.000 0.856 193 R HN 0.253 nan 8.270 nan 0.000 0.437 194 G N -0.052 108.792 108.800 0.073 0.000 2.625 194 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.214 194 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.214 194 G C 1.246 176.174 174.900 0.046 0.000 1.132 194 G CA 0.608 45.734 45.100 0.044 0.000 0.782 194 G HN 0.450 nan 8.290 nan 0.000 0.538 195 G N 0.079 108.916 108.800 0.062 0.000 2.623 195 G HA2 0.031 3.991 3.960 -0.001 0.000 0.214 195 G HA3 0.031 3.991 3.960 -0.001 0.000 0.214 195 G C 0.979 175.898 174.900 0.031 0.000 1.138 195 G CA -0.465 44.660 45.100 0.041 0.000 0.794 195 G HN 0.188 nan 8.290 nan 0.000 0.535 196 R N 0.911 121.435 120.500 0.040 0.000 2.643 196 R HA 0.210 4.549 4.340 -0.001 0.000 0.270 196 R C 0.854 177.172 176.300 0.030 0.000 1.061 196 R CA -0.358 55.761 56.100 0.033 0.000 1.107 196 R CB -0.113 30.213 30.300 0.044 0.000 0.999 196 R HN 0.091 nan 8.270 nan 0.000 0.460 197 G N 1.137 109.951 108.800 0.023 0.000 2.101 197 G HA2 0.049 4.009 3.960 -0.001 0.000 0.262 197 G HA3 0.049 4.009 3.960 -0.001 0.000 0.262 197 G C 1.128 176.045 174.900 0.027 0.000 1.041 197 G CA 0.404 45.517 45.100 0.022 0.000 1.002 197 G HN 0.716 nan 8.290 nan 0.000 0.403 198 A N 2.833 125.670 122.820 0.029 0.000 1.902 198 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 198 A C 2.694 180.297 177.584 0.032 0.000 1.181 198 A CA 2.274 54.331 52.037 0.034 0.000 0.623 198 A CB -0.438 18.582 19.000 0.034 0.000 0.818 198 A HN 1.394 nan 8.150 nan 0.000 0.443 199 S N -1.138 114.577 115.700 0.025 0.000 2.522 199 S HA -0.047 4.422 4.470 -0.001 0.000 0.227 199 S C 1.563 176.174 174.600 0.018 0.000 0.986 199 S CA 0.997 59.209 58.200 0.021 0.000 0.929 199 S CB -0.182 63.028 63.200 0.016 0.000 0.769 199 S HN 0.677 nan 8.310 nan 0.000 0.529 200 Q N 0.391 120.203 119.800 0.020 0.000 2.396 200 Q HA 0.327 4.667 4.340 -0.001 0.000 0.209 200 Q C -0.318 175.694 176.000 0.020 0.000 0.906 200 Q CA 0.196 56.009 55.803 0.017 0.000 0.927 200 Q CB 0.272 29.020 28.738 0.016 0.000 1.069 200 Q HN 0.622 nan 8.270 nan 0.000 0.523 201 N N -0.237 118.480 118.700 0.028 0.000 2.229 201 N HA 0.417 5.156 4.740 -0.001 0.000 0.298 201 N C -1.360 174.177 175.510 0.046 0.000 1.114 201 N CA -0.563 52.509 53.050 0.036 0.000 0.776 201 N CB 2.247 40.761 38.487 0.045 0.000 1.501 201 N HN -0.066 nan 8.380 nan 0.000 0.474 202 I N 2.205 122.803 120.570 0.048 0.000 2.337 202 I HA 0.279 4.448 4.170 -0.001 0.000 0.291 202 I C -0.478 175.720 176.117 0.136 0.000 1.046 202 I CA -0.117 61.230 61.300 0.077 0.000 1.324 202 I CB 0.344 38.353 38.000 0.014 0.000 1.409 202 I HN 0.322 nan 8.210 nan 0.000 0.494 203 I N 8.836 129.506 120.570 0.167 0.000 2.390 203 I HA 0.317 4.487 4.170 -0.001 0.000 0.283 203 I C -2.328 173.882 176.117 0.155 0.000 1.016 203 I CA -2.104 59.281 61.300 0.142 0.000 1.151 203 I CB 1.328 39.380 38.000 0.087 0.000 1.293 203 I HN 0.224 nan 8.210 nan 0.000 0.458 204 P HA 0.056 nan 4.420 nan 0.000 0.266 204 P C -0.551 176.693 177.300 -0.093 0.000 1.195 204 P CA 0.090 63.157 63.100 -0.055 0.000 0.768 204 P CB 0.796 32.484 31.700 -0.021 0.000 0.838 205 S N 1.647 117.236 115.700 -0.185 0.000 2.536 205 S HA 0.456 4.926 4.470 -0.001 0.000 0.271 205 S C -0.607 173.895 174.600 -0.163 0.000 1.134 205 S CA -0.517 57.601 58.200 -0.137 0.000 0.897 205 S CB 0.691 63.823 63.200 -0.113 0.000 1.094 205 S HN 0.244 nan 8.310 nan 0.000 0.473 206 S N 2.116 117.739 115.700 -0.128 0.000 2.585 206 S HA 0.587 5.057 4.470 -0.001 0.000 0.273 206 S C -0.026 174.507 174.600 -0.112 0.000 1.339 206 S CA -0.137 57.992 58.200 -0.118 0.000 1.028 206 S CB 1.214 64.354 63.200 -0.100 0.000 0.906 206 S HN 0.755 nan 8.310 nan 0.000 0.528 207 T N 0.031 114.525 114.554 -0.099 0.000 2.894 207 T HA 0.582 4.932 4.350 -0.001 0.000 0.309 207 T C 0.555 175.215 174.700 -0.066 0.000 1.208 207 T CA -0.272 61.777 62.100 -0.085 0.000 1.016 207 T CB 1.281 70.100 68.868 -0.082 0.000 1.192 207 T HN 0.602 nan 8.240 nan 0.000 0.491 208 G N 0.785 109.551 108.800 -0.056 0.000 3.277 208 G HA2 0.448 4.408 3.960 -0.001 0.000 0.243 208 G HA3 0.448 4.408 3.960 -0.001 0.000 0.243 208 G C 1.356 176.234 174.900 -0.037 0.000 1.107 208 G CA 0.607 45.680 45.100 -0.044 0.000 0.771 208 G HN 0.901 nan 8.290 nan 0.000 0.544 209 A N 1.064 123.861 122.820 -0.039 0.000 1.930 209 A HA 0.318 4.637 4.320 -0.001 0.000 0.217 209 A C 2.663 180.228 177.584 -0.032 0.000 1.175 209 A CA 2.064 54.080 52.037 -0.034 0.000 0.627 209 A CB -0.417 18.562 19.000 -0.035 0.000 0.815 209 A HN 0.612 nan 8.150 nan 0.000 0.443 210 A N -0.252 122.549 122.820 -0.031 0.000 1.897 210 A HA -0.061 4.259 4.320 -0.001 0.000 0.215 210 A C 2.086 179.657 177.584 -0.020 0.000 1.181 210 A CA 1.567 53.589 52.037 -0.025 0.000 0.620 210 A CB -0.358 18.630 19.000 -0.021 0.000 0.821 210 A HN 0.497 nan 8.150 nan 0.000 0.443 211 K N -0.124 120.262 120.400 -0.023 0.000 2.097 211 K HA -0.061 4.259 4.320 -0.001 0.000 0.206 211 K C 2.104 178.691 176.600 -0.021 0.000 1.049 211 K CA 1.098 57.373 56.287 -0.020 0.000 0.933 211 K CB -0.292 32.195 32.500 -0.023 0.000 0.717 211 K HN 0.429 nan 8.250 nan 0.000 0.442 212 A N 0.913 123.720 122.820 -0.023 0.000 2.121 212 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 212 A C 2.198 179.768 177.584 -0.022 0.000 1.154 212 A CA 0.944 52.967 52.037 -0.023 0.000 0.679 212 A CB -0.400 18.589 19.000 -0.019 0.000 0.795 212 A HN 0.061 nan 8.150 nan 0.000 0.458 213 V N -0.165 119.737 119.914 -0.020 0.000 2.407 213 V HA -0.188 3.932 4.120 -0.001 0.000 0.248 213 V C 2.762 178.847 176.094 -0.016 0.000 1.055 213 V CA 1.889 64.178 62.300 -0.018 0.000 1.049 213 V CB -1.273 30.540 31.823 -0.016 0.000 0.662 213 V HN 0.602 nan 8.190 nan 0.000 0.455 214 G N -0.632 108.159 108.800 -0.015 0.000 2.470 214 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.220 214 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.220 214 G C 1.669 176.557 174.900 -0.020 0.000 1.121 214 G CA 0.595 45.686 45.100 -0.014 0.000 0.766 214 G HN 0.469 nan 8.290 nan 0.000 0.553 215 K N -0.094 120.289 120.400 -0.028 0.000 2.044 215 K HA 0.019 4.339 4.320 -0.001 0.000 0.204 215 K C 2.693 179.261 176.600 -0.053 0.000 1.049 215 K CA 1.296 57.558 56.287 -0.043 0.000 0.945 215 K CB -0.126 32.343 32.500 -0.053 0.000 0.724 215 K HN 0.339 nan 8.250 nan 0.000 0.440 216 V N -0.861 119.025 119.914 -0.046 0.000 2.788 216 V HA 0.060 4.179 4.120 -0.001 0.000 0.251 216 V C 0.891 176.980 176.094 -0.008 0.000 1.068 216 V CA 0.811 63.088 62.300 -0.038 0.000 1.090 216 V CB -0.364 31.449 31.823 -0.016 0.000 0.710 216 V HN 0.054 nan 8.190 nan 0.000 0.467 217 L N 0.923 122.141 121.223 -0.009 0.000 2.445 217 L HA 0.441 4.780 4.340 -0.001 0.000 0.252 217 L C -1.919 174.948 176.870 -0.005 0.000 1.105 217 L CA -1.500 53.339 54.840 -0.002 0.000 0.943 217 L CB 1.607 43.664 42.059 -0.003 0.000 1.277 217 L HN 0.022 nan 8.230 nan 0.000 0.465 218 P HA -0.219 nan 4.420 nan 0.000 0.218 218 P C 1.333 178.631 177.300 -0.002 0.000 1.146 218 P CA 1.029 64.125 63.100 -0.005 0.000 0.813 218 P CB 0.179 31.877 31.700 -0.003 0.000 0.778 219 E N 0.074 120.274 120.200 -0.000 0.000 2.333 219 E HA -0.144 4.205 4.350 -0.001 0.000 0.198 219 E C 1.265 177.866 176.600 0.003 0.000 1.007 219 E CA 1.032 57.433 56.400 0.001 0.000 0.845 219 E CB -0.949 28.751 29.700 0.001 0.000 0.766 219 E HN 0.345 nan 8.360 nan 0.000 0.507 220 L N 1.268 122.492 121.223 0.001 0.000 2.769 220 L HA 0.173 4.512 4.340 -0.001 0.000 0.240 220 L C 0.976 177.846 176.870 0.001 0.000 1.163 220 L CA -0.443 54.399 54.840 0.004 0.000 0.962 220 L CB -0.167 41.894 42.059 0.004 0.000 1.258 220 L HN 0.045 nan 8.230 nan 0.000 0.513 221 N N 1.325 120.024 118.700 -0.002 0.000 2.412 221 N HA -0.066 4.673 4.740 -0.001 0.000 0.258 221 N C 1.174 176.683 175.510 -0.002 0.000 1.236 221 N CA 1.267 54.314 53.050 -0.005 0.000 0.882 221 N CB 0.812 39.295 38.487 -0.006 0.000 1.066 221 N HN 0.352 nan 8.380 nan 0.000 0.465 222 G N 3.148 111.945 108.800 -0.004 0.000 2.175 222 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.265 222 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.265 222 G C 0.816 175.717 174.900 0.002 0.000 0.979 222 G CA 0.727 45.826 45.100 -0.003 0.000 0.663 222 G HN 0.731 nan 8.290 nan 0.000 0.533 223 K N -1.011 119.392 120.400 0.005 0.000 2.354 223 K HA 0.425 4.744 4.320 -0.001 0.000 0.194 223 K C 0.650 177.260 176.600 0.017 0.000 1.045 223 K CA 0.352 56.647 56.287 0.013 0.000 1.026 223 K CB 0.477 32.987 32.500 0.017 0.000 0.866 223 K HN 0.405 nan 8.250 nan 0.000 0.530 224 L N -0.098 121.131 121.223 0.009 0.000 2.431 224 L HA 0.405 4.745 4.340 -0.001 0.000 0.266 224 L C -0.311 176.558 176.870 -0.001 0.000 0.978 224 L CA -0.648 54.197 54.840 0.009 0.000 0.822 224 L CB 2.277 44.340 42.059 0.007 0.000 1.310 224 L HN -0.202 nan 8.230 nan 0.000 0.409 225 T N 0.363 114.916 114.554 -0.001 0.000 2.696 225 T HA 0.934 5.284 4.350 -0.001 0.000 0.291 225 T C -0.648 174.043 174.700 -0.016 0.000 1.095 225 T CA 0.114 62.206 62.100 -0.013 0.000 1.026 225 T CB 2.156 71.014 68.868 -0.016 0.000 1.390 225 T HN 0.937 nan 8.240 nan 0.000 0.513 226 G N 0.339 109.120 108.800 -0.031 0.000 2.364 226 G HA2 0.550 4.510 3.960 -0.001 0.000 0.286 226 G HA3 0.550 4.510 3.960 -0.001 0.000 0.286 226 G C -1.727 173.129 174.900 -0.073 0.000 1.241 226 G CA -0.068 45.008 45.100 -0.041 0.000 0.887 226 G HN 1.054 nan 8.290 nan 0.000 0.484 227 M N -1.801 117.738 119.600 -0.101 0.000 3.604 227 M HA 0.926 5.405 4.480 -0.001 0.000 0.301 227 M C -0.698 175.483 176.300 -0.199 0.000 1.414 227 M CA -0.578 54.621 55.300 -0.168 0.000 0.860 227 M CB 1.150 33.611 32.600 -0.231 0.000 1.797 227 M HN 2.026 nan 8.290 nan 0.000 0.489 228 A N 0.042 122.688 122.820 -0.291 0.000 2.454 228 A HA 0.928 5.248 4.320 -0.001 0.000 0.302 228 A C -1.982 175.341 177.584 -0.435 0.000 1.079 228 A CA -0.555 51.345 52.037 -0.229 0.000 0.731 228 A CB 1.173 20.102 19.000 -0.119 0.000 1.299 228 A HN 0.665 nan 8.150 nan 0.000 0.413 229 F N 1.626 121.592 119.950 0.026 0.000 2.460 229 F HA 0.475 5.002 4.527 -0.001 0.000 0.341 229 F C 0.656 176.484 175.800 0.047 0.000 1.130 229 F CA -0.537 57.478 58.000 0.025 0.000 0.962 229 F CB 1.686 40.696 39.000 0.017 0.000 1.171 229 F HN 0.404 nan 8.300 nan 0.000 0.436 230 R N 2.986 123.600 120.500 0.190 0.000 2.298 230 R HA 0.538 4.878 4.340 -0.001 0.000 0.310 230 R C -0.473 175.913 176.300 0.142 0.000 1.068 230 R CA -0.331 55.859 56.100 0.151 0.000 0.957 230 R CB 1.246 31.597 30.300 0.086 0.000 1.003 230 R HN 0.561 nan 8.270 nan 0.000 0.454 231 V N 0.814 120.802 119.914 0.123 0.000 3.046 231 V HA 0.586 4.705 4.120 -0.001 0.000 0.316 231 V C -2.410 173.721 176.094 0.062 0.000 1.104 231 V CA -2.698 59.651 62.300 0.082 0.000 1.006 231 V CB 2.286 34.148 31.823 0.066 0.000 1.058 231 V HN 0.465 nan 8.190 nan 0.000 0.440 232 P HA 0.234 nan 4.420 nan 0.000 0.225 232 P C -0.226 177.088 177.300 0.023 0.000 1.768 232 P CA 0.324 63.443 63.100 0.031 0.000 0.943 232 P CB -0.789 30.924 31.700 0.023 0.000 1.936 233 T N -2.884 111.685 114.554 0.025 0.000 2.887 233 T HA 0.468 4.817 4.350 -0.001 0.000 0.288 233 T C -2.175 172.528 174.700 0.006 0.000 1.021 233 T CA -2.438 59.669 62.100 0.011 0.000 1.000 233 T CB 2.288 71.163 68.868 0.013 0.000 1.034 233 T HN -0.156 nan 8.240 nan 0.000 0.467 234 P HA 0.151 nan 4.420 nan 0.000 0.231 234 P C -0.043 177.242 177.300 -0.025 0.000 1.168 234 P CA 0.512 63.603 63.100 -0.015 0.000 0.779 234 P CB 0.084 31.763 31.700 -0.035 0.000 0.844 235 N N -1.646 117.029 118.700 -0.041 0.000 3.265 235 N HA 0.318 5.057 4.740 -0.001 0.000 0.235 235 N C -1.928 173.544 175.510 -0.063 0.000 1.343 235 N CA -0.272 52.746 53.050 -0.052 0.000 0.904 235 N CB 1.118 39.567 38.487 -0.064 0.000 1.492 235 N HN -0.276 nan 8.380 nan 0.000 0.504 236 V N 0.100 119.954 119.914 -0.101 0.000 3.368 236 V HA -0.062 4.058 4.120 -0.001 0.000 0.484 236 V C -0.719 175.228 176.094 -0.244 0.000 0.682 236 V CA 0.189 62.422 62.300 -0.112 0.000 2.029 236 V CB -1.339 30.511 31.823 0.044 0.000 2.476 236 V HN 0.800 nan 8.190 nan 0.000 0.502 237 S N 1.943 117.335 115.700 -0.513 0.000 2.661 237 S HA 0.919 5.388 4.470 -0.001 0.000 0.285 237 S C -0.664 173.617 174.600 -0.532 0.000 1.138 237 S CA -0.261 57.527 58.200 -0.685 0.000 0.855 237 S CB 2.547 64.941 63.200 -1.344 0.000 1.136 237 S HN 1.695 nan 8.310 nan 0.000 0.484 238 V N 1.448 121.164 119.914 -0.331 0.000 2.760 238 V HA 0.657 4.777 4.120 -0.001 0.000 0.309 238 V C -1.293 174.747 176.094 -0.091 0.000 1.077 238 V CA -0.475 61.599 62.300 -0.377 0.000 0.910 238 V CB 1.919 33.096 31.823 -1.076 0.000 1.008 238 V HN 0.683 nan 8.190 nan 0.000 0.424 239 V N 5.317 125.208 119.914 -0.038 0.000 2.439 239 V HA 0.475 4.595 4.120 -0.001 0.000 0.282 239 V C -0.452 175.568 176.094 -0.122 0.000 1.039 239 V CA -0.238 62.050 62.300 -0.020 0.000 0.913 239 V CB 1.732 33.543 31.823 -0.020 0.000 0.983 239 V HN 0.945 nan 8.190 nan 0.000 0.460 240 D N 5.127 125.483 120.400 -0.075 0.000 2.464 240 D HA 0.284 4.923 4.640 -0.001 0.000 0.243 240 D C -1.012 175.263 176.300 -0.041 0.000 1.104 240 D CA -0.407 53.544 54.000 -0.081 0.000 0.883 240 D CB 1.443 42.204 40.800 -0.064 0.000 1.050 240 D HN 0.326 nan 8.370 nan 0.000 0.524 241 L N 3.580 124.782 121.223 -0.036 0.000 2.280 241 L HA 0.494 4.833 4.340 -0.001 0.000 0.287 241 L C -0.637 176.218 176.870 -0.025 0.000 1.023 241 L CA -0.135 54.697 54.840 -0.012 0.000 0.819 241 L CB 1.591 43.658 42.059 0.013 0.000 1.212 241 L HN 0.160 nan 8.230 nan 0.000 0.420 242 T N 5.522 120.057 114.554 -0.032 0.000 2.743 242 T HA 0.593 4.943 4.350 -0.001 0.000 0.292 242 T C -0.407 174.293 174.700 0.000 0.000 0.972 242 T CA -0.393 61.656 62.100 -0.085 0.000 0.967 242 T CB 0.710 69.523 68.868 -0.092 0.000 0.926 242 T HN 0.500 nan 8.240 nan 0.000 0.459 243 V N 1.941 121.854 119.914 -0.002 0.000 2.735 243 V HA 0.654 4.774 4.120 -0.001 0.000 0.310 243 V C -0.311 175.921 176.094 0.230 0.000 1.061 243 V CA -1.466 60.899 62.300 0.109 0.000 0.913 243 V CB 1.861 33.738 31.823 0.090 0.000 1.005 243 V HN 0.689 nan 8.190 nan 0.000 0.428 244 R N 3.437 124.094 120.500 0.263 0.000 2.229 244 R HA 0.676 5.016 4.340 -0.001 0.000 0.328 244 R C -1.008 175.380 176.300 0.147 0.000 1.009 244 R CA -0.495 55.753 56.100 0.247 0.000 0.864 244 R CB 1.378 31.765 30.300 0.145 0.000 1.085 244 R HN 0.693 nan 8.270 nan 0.000 0.453 245 L N 2.306 123.608 121.223 0.132 0.000 2.322 245 L HA 0.230 4.569 4.340 -0.001 0.000 0.279 245 L C 1.438 178.363 176.870 0.091 0.000 1.036 245 L CA -0.602 54.304 54.840 0.110 0.000 0.807 245 L CB 1.555 43.660 42.059 0.077 0.000 1.226 245 L HN 0.581 nan 8.230 nan 0.000 0.433 246 E N 1.917 122.177 120.200 0.099 0.000 2.028 246 E HA -0.062 4.288 4.350 -0.001 0.000 0.190 246 E C 0.460 177.109 176.600 0.081 0.000 0.984 246 E CA 1.085 57.532 56.400 0.077 0.000 0.800 246 E CB 0.326 30.068 29.700 0.069 0.000 0.758 246 E HN 0.421 nan 8.360 nan 0.000 0.448 247 K N 0.430 120.904 120.400 0.122 0.000 2.201 247 K HA 0.376 4.696 4.320 -0.001 0.000 0.278 247 K C -0.789 175.874 176.600 0.104 0.000 1.027 247 K CA -0.250 56.114 56.287 0.129 0.000 0.909 247 K CB 1.247 33.858 32.500 0.186 0.000 1.062 247 K HN -0.027 nan 8.250 nan 0.000 0.465 248 A N 2.762 125.617 122.820 0.058 0.000 2.511 248 A HA 0.423 4.742 4.320 -0.001 0.000 0.242 248 A C -0.489 177.070 177.584 -0.041 0.000 1.069 248 A CA 0.222 52.264 52.037 0.008 0.000 0.763 248 A CB 0.117 19.127 19.000 0.017 0.000 1.001 248 A HN 0.776 nan 8.150 nan 0.000 0.498 249 A N 2.631 125.353 122.820 -0.164 0.000 2.429 249 A HA 0.656 4.976 4.320 -0.001 0.000 0.289 249 A C 0.175 177.636 177.584 -0.204 0.000 1.043 249 A CA 0.064 51.910 52.037 -0.320 0.000 0.722 249 A CB 0.447 18.810 19.000 -1.063 0.000 1.243 249 A HN 1.756 nan 8.150 nan 0.000 0.415 250 T N -0.144 114.351 114.554 -0.098 0.000 2.802 250 T HA 0.183 4.533 4.350 -0.001 0.000 0.305 250 T C 0.929 175.627 174.700 -0.002 0.000 1.053 250 T CA 0.418 62.510 62.100 -0.013 0.000 1.058 250 T CB 0.210 69.093 68.868 0.025 0.000 0.988 250 T HN 0.672 nan 8.240 nan 0.000 0.539 251 Y N 0.415 120.695 120.300 -0.034 0.000 2.274 251 Y HA -0.033 4.516 4.550 -0.001 0.000 0.290 251 Y C 2.621 178.552 175.900 0.052 0.000 1.145 251 Y CA 1.966 60.071 58.100 0.008 0.000 1.203 251 Y CB -0.242 38.238 38.460 0.034 0.000 0.984 251 Y HN 0.958 nan 8.280 nan 0.000 0.533 252 E N -0.340 119.902 120.200 0.071 0.000 2.077 252 E HA -0.286 4.064 4.350 -0.001 0.000 0.193 252 E C 1.994 178.583 176.600 -0.019 0.000 0.989 252 E CA 1.573 57.993 56.400 0.033 0.000 0.800 252 E CB -0.044 29.695 29.700 0.064 0.000 0.746 252 E HN 0.623 nan 8.360 nan 0.000 0.452 253 Q N -0.020 119.770 119.800 -0.017 0.000 2.172 253 Q HA -0.090 4.250 4.340 -0.001 0.000 0.200 253 Q C 2.224 178.265 176.000 0.069 0.000 0.964 253 Q CA 1.053 56.877 55.803 0.035 0.000 0.855 253 Q CB 0.049 28.829 28.738 0.070 0.000 0.918 253 Q HN 0.372 nan 8.270 nan 0.000 0.444 254 I N 0.651 121.152 120.570 -0.115 0.000 2.179 254 I HA -0.311 3.858 4.170 -0.001 0.000 0.242 254 I C 2.072 178.066 176.117 -0.206 0.000 1.088 254 I CA 1.302 62.522 61.300 -0.134 0.000 1.357 254 I CB -0.151 37.672 38.000 -0.295 0.000 1.051 254 I HN 0.099 nan 8.210 nan 0.000 0.409 255 K N 0.825 121.074 120.400 -0.251 0.000 2.032 255 K HA -0.166 4.153 4.320 -0.001 0.000 0.209 255 K C 2.262 178.749 176.600 -0.188 0.000 1.048 255 K CA 1.662 57.883 56.287 -0.109 0.000 0.927 255 K CB -0.355 32.184 32.500 0.065 0.000 0.712 255 K HN 0.320 nan 8.250 nan 0.000 0.441 256 A N 1.280 124.019 122.820 -0.135 0.000 1.933 256 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 256 A C 2.342 179.826 177.584 -0.166 0.000 1.175 256 A CA 1.937 53.883 52.037 -0.152 0.000 0.628 256 A CB -0.775 18.184 19.000 -0.069 0.000 0.814 256 A HN 0.357 nan 8.150 nan 0.000 0.444 257 A N -0.603 122.153 122.820 -0.106 0.000 1.877 257 A HA 0.013 4.333 4.320 -0.001 0.000 0.216 257 A C 2.240 179.710 177.584 -0.189 0.000 1.186 257 A CA 1.793 53.757 52.037 -0.122 0.000 0.620 257 A CB -0.917 18.052 19.000 -0.051 0.000 0.822 257 A HN 0.387 nan 8.150 nan 0.000 0.443 258 V N 0.155 119.909 119.914 -0.265 0.000 2.307 258 V HA -0.261 3.859 4.120 -0.001 0.000 0.245 258 V C 2.521 178.463 176.094 -0.252 0.000 1.045 258 V CA 2.365 64.480 62.300 -0.309 0.000 1.024 258 V CB -0.684 30.755 31.823 -0.640 0.000 0.651 258 V HN 0.659 nan 8.190 nan 0.000 0.449 259 K N 0.218 120.347 120.400 -0.452 0.000 2.032 259 K HA -0.221 4.099 4.320 -0.001 0.000 0.209 259 K C 2.220 178.659 176.600 -0.267 0.000 1.048 259 K CA 1.699 57.650 56.287 -0.561 0.000 0.927 259 K CB -0.397 31.547 32.500 -0.927 0.000 0.712 259 K HN 0.430 nan 8.250 nan 0.000 0.441 260 A N 0.875 123.563 122.820 -0.221 0.000 1.908 260 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 260 A C 2.306 179.822 177.584 -0.112 0.000 1.181 260 A CA 2.045 53.996 52.037 -0.144 0.000 0.627 260 A CB -0.840 18.084 19.000 -0.128 0.000 0.818 260 A HN 0.497 nan 8.150 nan 0.000 0.445 261 A N -0.355 122.395 122.820 -0.117 0.000 1.930 261 A HA 0.224 4.543 4.320 -0.001 0.000 0.217 261 A C 2.467 180.014 177.584 -0.061 0.000 1.175 261 A CA 1.869 53.853 52.037 -0.088 0.000 0.627 261 A CB -0.906 18.037 19.000 -0.095 0.000 0.815 261 A HN 1.053 nan 8.150 nan 0.000 0.443 262 A N -0.168 122.620 122.820 -0.053 0.000 1.972 262 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 262 A C 1.834 179.412 177.584 -0.009 0.000 1.169 262 A CA 1.606 53.641 52.037 -0.004 0.000 0.635 262 A CB -0.380 18.653 19.000 0.055 0.000 0.810 262 A HN 0.629 nan 8.150 nan 0.000 0.446 263 E N -0.927 119.251 120.200 -0.036 0.000 2.442 263 E HA 0.160 4.510 4.350 -0.001 0.000 0.195 263 E C 1.419 177.999 176.600 -0.032 0.000 1.030 263 E CA 0.200 56.582 56.400 -0.030 0.000 0.869 263 E CB 0.197 29.870 29.700 -0.044 0.000 0.857 263 E HN 0.579 nan 8.360 nan 0.000 0.505 264 G N 0.741 109.516 108.800 -0.042 0.000 3.345 264 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.202 264 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.202 264 G C 0.706 175.584 174.900 -0.037 0.000 1.740 264 G CA -0.280 44.795 45.100 -0.041 0.000 0.806 264 G HN 0.038 nan 8.290 nan 0.000 0.718 265 E N -0.636 119.538 120.200 -0.043 0.000 2.338 265 E HA 0.069 4.419 4.350 -0.001 0.000 0.197 265 E C 1.838 178.409 176.600 -0.048 0.000 1.007 265 E CA 0.628 57.003 56.400 -0.041 0.000 0.849 265 E CB -0.077 29.597 29.700 -0.043 0.000 0.774 265 E HN 0.320 nan 8.360 nan 0.000 0.506 266 M N 0.524 120.094 119.600 -0.050 0.000 2.576 266 M HA 0.125 4.604 4.480 -0.001 0.000 0.322 266 M C -0.033 176.244 176.300 -0.038 0.000 1.184 266 M CA -0.245 55.022 55.300 -0.055 0.000 0.967 266 M CB 0.620 33.187 32.600 -0.056 0.000 1.372 266 M HN -0.188 nan 8.290 nan 0.000 0.509 267 K N 0.969 121.352 120.400 -0.028 0.000 2.484 267 K HA 0.098 4.417 4.320 -0.001 0.000 0.280 267 K C 1.139 177.731 176.600 -0.014 0.000 1.013 267 K CA 1.370 57.650 56.287 -0.012 0.000 1.029 267 K CB 0.296 32.790 32.500 -0.010 0.000 0.902 267 K HN 0.510 nan 8.250 nan 0.000 0.481 268 G N 1.932 110.734 108.800 0.004 0.000 2.225 268 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.254 268 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.254 268 G C 0.541 175.437 174.900 -0.008 0.000 0.988 268 G CA 0.357 45.459 45.100 0.003 0.000 0.625 268 G HN 0.467 nan 8.290 nan 0.000 0.527 269 V N 0.193 120.093 119.914 -0.023 0.000 2.735 269 V HA 0.458 4.577 4.120 -0.001 0.000 0.234 269 V C 1.434 177.529 176.094 0.001 0.000 1.121 269 V CA 0.865 63.142 62.300 -0.039 0.000 1.160 269 V CB 0.065 31.831 31.823 -0.095 0.000 0.908 269 V HN 0.302 nan 8.190 nan 0.000 0.495 270 L N 1.165 122.392 121.223 0.007 0.000 2.275 270 L HA 0.687 5.027 4.340 -0.001 0.000 0.288 270 L C 0.249 177.172 176.870 0.087 0.000 1.046 270 L CA -0.011 54.854 54.840 0.043 0.000 0.805 270 L CB 0.980 43.049 42.059 0.017 0.000 1.193 270 L HN 0.370 nan 8.230 nan 0.000 0.426 271 G N 2.864 111.748 108.800 0.141 0.000 2.537 271 G HA2 0.455 4.414 3.960 -0.001 0.000 0.323 271 G HA3 0.455 4.414 3.960 -0.001 0.000 0.323 271 G C -2.253 172.831 174.900 0.306 0.000 1.207 271 G CA -0.332 44.885 45.100 0.196 0.000 0.976 271 G HN 0.531 nan 8.290 nan 0.000 0.487 272 Y N -0.343 120.062 120.300 0.175 0.000 2.433 272 Y HA 0.626 5.175 4.550 -0.001 0.000 0.337 272 Y C -0.528 175.504 175.900 0.220 0.000 1.026 272 Y CA -0.664 57.576 58.100 0.234 0.000 1.037 272 Y CB 2.424 40.979 38.460 0.158 0.000 1.245 272 Y HN 0.758 nan 8.280 nan 0.000 0.443 273 T N 3.993 118.416 114.554 -0.218 0.000 2.903 273 T HA 0.392 4.741 4.350 -0.001 0.000 0.299 273 T C -0.437 174.083 174.700 -0.300 0.000 1.093 273 T CA -0.445 61.582 62.100 -0.121 0.000 1.002 273 T CB 1.620 70.539 68.868 0.085 0.000 1.127 273 T HN 0.850 nan 8.240 nan 0.000 0.488 274 E N 1.277 121.421 120.200 -0.095 0.000 2.660 274 E HA 0.183 4.533 4.350 -0.001 0.000 0.216 274 E C -0.717 175.889 176.600 0.009 0.000 0.986 274 E CA -0.358 56.023 56.400 -0.033 0.000 1.037 274 E CB 0.590 30.331 29.700 0.067 0.000 1.041 274 E HN 0.524 nan 8.360 nan 0.000 0.480 275 D N 1.118 121.522 120.400 0.006 0.000 2.354 275 D HA 0.055 4.694 4.640 -0.001 0.000 0.247 275 D C -0.007 176.292 176.300 -0.002 0.000 1.138 275 D CA -0.017 53.982 54.000 -0.003 0.000 0.958 275 D CB 0.670 41.453 40.800 -0.027 0.000 1.144 275 D HN -0.094 nan 8.370 nan 0.000 0.458 276 D N 1.082 121.472 120.400 -0.016 0.000 2.713 276 D HA 0.074 4.714 4.640 -0.001 0.000 0.229 276 D C 0.139 176.413 176.300 -0.043 0.000 1.136 276 D CA -0.046 53.947 54.000 -0.012 0.000 1.010 276 D CB 0.061 40.852 40.800 -0.015 0.000 1.084 276 D HN 0.110 nan 8.370 nan 0.000 0.495 277 V N -0.911 118.976 119.914 -0.044 0.000 2.953 277 V HA 0.578 4.697 4.120 -0.001 0.000 0.304 277 V C 0.592 176.587 176.094 -0.165 0.000 1.073 277 V CA -0.625 61.577 62.300 -0.163 0.000 1.064 277 V CB 1.455 33.157 31.823 -0.202 0.000 1.047 277 V HN 0.100 nan 8.190 nan 0.000 0.478 278 V N 0.012 119.729 119.914 -0.327 0.000 3.156 278 V HA 0.654 4.773 4.120 -0.001 0.000 0.311 278 V C 1.324 177.065 176.094 -0.589 0.000 1.208 278 V CA 0.089 62.202 62.300 -0.312 0.000 1.063 278 V CB 0.855 32.602 31.823 -0.127 0.000 1.098 278 V HN 1.243 nan 8.190 nan 0.000 0.452 279 S N 0.135 115.588 115.700 -0.411 0.000 2.368 279 S HA -0.216 4.254 4.470 -0.001 0.000 0.225 279 S C 1.785 176.278 174.600 -0.179 0.000 1.030 279 S CA 2.129 60.153 58.200 -0.294 0.000 0.999 279 S CB -1.472 61.786 63.200 0.097 0.000 0.844 279 S HN 1.595 nan 8.310 nan 0.000 0.459 280 T N -0.247 114.205 114.554 -0.171 0.000 2.977 280 T HA -0.068 4.281 4.350 -0.001 0.000 0.271 280 T C 1.099 175.658 174.700 -0.235 0.000 1.105 280 T CA 1.258 63.267 62.100 -0.151 0.000 1.116 280 T CB -0.648 68.145 68.868 -0.124 0.000 0.878 280 T HN 0.301 nan 8.240 nan 0.000 0.509 281 D N 0.631 120.782 120.400 -0.415 0.000 2.350 281 D HA 0.034 4.673 4.640 -0.001 0.000 0.216 281 D C 0.437 176.213 176.300 -0.874 0.000 0.968 281 D CA 0.662 54.266 54.000 -0.660 0.000 0.894 281 D CB -0.195 40.080 40.800 -0.876 0.000 0.909 281 D HN 0.541 nan 8.370 nan 0.000 0.520 282 F N -0.267 119.552 119.950 -0.219 0.000 2.683 282 F HA 0.178 4.704 4.527 -0.001 0.000 0.306 282 F C 0.609 176.387 175.800 -0.038 0.000 1.102 282 F CA -0.925 57.003 58.000 -0.119 0.000 1.244 282 F CB -0.244 38.684 39.000 -0.120 0.000 1.029 282 F HN -0.308 nan 8.300 nan 0.000 0.545 283 N N 1.162 119.887 118.700 0.042 0.000 2.406 283 N HA 0.392 5.131 4.740 -0.001 0.000 0.265 283 N C 0.942 176.527 175.510 0.124 0.000 1.203 283 N CA 1.204 54.296 53.050 0.071 0.000 0.945 283 N CB 0.395 38.868 38.487 -0.024 0.000 1.165 283 N HN 0.452 nan 8.380 nan 0.000 0.485 284 G N 2.197 111.128 108.800 0.219 0.000 2.184 284 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.206 284 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.206 284 G C -0.048 174.922 174.900 0.117 0.000 0.995 284 G CA -0.024 45.174 45.100 0.163 0.000 0.651 284 G HN 0.678 nan 8.290 nan 0.000 0.511 285 E N 1.192 121.488 120.200 0.160 0.000 2.324 285 E HA 0.521 4.871 4.350 -0.001 0.000 0.271 285 E C 0.945 177.632 176.600 0.145 0.000 1.028 285 E CA -0.188 56.320 56.400 0.180 0.000 0.890 285 E CB 0.944 30.830 29.700 0.310 0.000 1.004 285 E HN 0.280 nan 8.360 nan 0.000 0.431 289 S N 1.097 116.837 115.700 0.067 0.000 2.536 289 S HA 0.574 5.043 4.470 -0.001 0.000 0.246 289 S C -1.192 173.465 174.600 0.095 0.000 1.077 289 S CA -0.359 57.876 58.200 0.058 0.000 1.091 289 S CB 0.995 64.205 63.200 0.016 0.000 1.148 289 S HN 0.375 nan 8.310 nan 0.000 0.447 290 V N 5.929 125.890 119.914 0.079 0.000 2.311 290 V HA 0.448 4.567 4.120 -0.001 0.000 0.275 290 V C -0.001 176.180 176.094 0.145 0.000 1.022 290 V CA -0.720 61.638 62.300 0.096 0.000 0.830 290 V CB 0.415 32.226 31.823 -0.020 0.000 1.012 290 V HN 0.840 nan 8.190 nan 0.000 0.452 291 F N 4.415 124.396 119.950 0.053 0.000 2.543 291 F HA 0.244 4.771 4.527 -0.001 0.000 0.375 291 F C 0.593 176.390 175.800 -0.005 0.000 1.075 291 F CA 0.082 58.101 58.000 0.031 0.000 1.225 291 F CB 0.558 39.609 39.000 0.085 0.000 1.099 291 F HN 0.520 nan 8.300 nan 0.000 0.561 292 D N 5.722 125.798 120.400 -0.540 0.000 2.467 292 D HA 0.301 4.940 4.640 -0.001 0.000 0.220 292 D C 0.680 176.606 176.300 -0.624 0.000 1.103 292 D CA 0.152 53.959 54.000 -0.321 0.000 0.886 292 D CB 1.463 42.268 40.800 0.007 0.000 1.025 292 D HN 0.727 nan 8.370 nan 0.000 0.514 293 A N 4.782 127.329 122.820 -0.455 0.000 1.877 293 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 293 A C 1.963 179.586 177.584 0.065 0.000 1.186 293 A CA 1.208 53.160 52.037 -0.142 0.000 0.620 293 A CB -0.137 18.866 19.000 0.005 0.000 0.822 293 A HN 0.551 nan 8.150 nan 0.000 0.443 294 K N -0.477 119.927 120.400 0.006 0.000 2.211 294 K HA 0.017 4.336 4.320 -0.001 0.000 0.203 294 K C 2.170 178.750 176.600 -0.033 0.000 1.050 294 K CA 0.898 57.197 56.287 0.020 0.000 0.945 294 K CB -0.223 32.289 32.500 0.020 0.000 0.732 294 K HN 0.457 nan 8.250 nan 0.000 0.451 295 A N 1.580 124.366 122.820 -0.057 0.000 1.968 295 A HA 0.046 4.366 4.320 -0.001 0.000 0.217 295 A C 1.404 178.907 177.584 -0.134 0.000 1.169 295 A CA 0.953 52.945 52.037 -0.075 0.000 0.638 295 A CB -0.640 18.328 19.000 -0.053 0.000 0.812 295 A HN 0.323 nan 8.150 nan 0.000 0.446 296 G N -0.966 107.744 108.800 -0.149 0.000 2.636 296 G HA2 0.421 4.381 3.960 -0.001 0.000 0.246 296 G HA3 0.421 4.381 3.960 -0.001 0.000 0.246 296 G C -0.507 174.188 174.900 -0.342 0.000 1.216 296 G CA 0.075 45.088 45.100 -0.145 0.000 0.854 296 G HN 0.602 nan 8.290 nan 0.000 0.572 297 I N -0.223 120.159 120.570 -0.313 0.000 2.692 297 I HA 0.618 4.788 4.170 -0.001 0.000 0.293 297 I C -0.367 175.587 176.117 -0.272 0.000 1.200 297 I CA -0.905 60.175 61.300 -0.366 0.000 1.036 297 I CB 2.020 39.882 38.000 -0.231 0.000 1.258 297 I HN 0.700 nan 8.210 nan 0.000 0.421 298 A N 6.098 128.761 122.820 -0.261 0.000 2.304 298 A HA 0.505 4.825 4.320 -0.001 0.000 0.323 298 A C 0.038 177.573 177.584 -0.081 0.000 1.195 298 A CA -0.510 51.458 52.037 -0.116 0.000 0.826 298 A CB 1.386 20.376 19.000 -0.018 0.000 1.184 298 A HN 0.850 nan 8.150 nan 0.000 0.496 299 L N 2.127 123.322 121.223 -0.046 0.000 2.044 299 L HA 0.104 4.444 4.340 -0.001 0.000 0.205 299 L C 0.743 177.648 176.870 0.058 0.000 1.075 299 L CA 2.416 57.275 54.840 0.032 0.000 0.747 299 L CB -0.555 41.593 42.059 0.148 0.000 0.903 299 L HN 0.998 nan 8.230 nan 0.000 0.435 300 N N -4.521 114.229 118.700 0.083 0.000 3.344 300 N HA 0.163 4.903 4.740 -0.001 0.000 0.296 300 N C -0.157 175.388 175.510 0.059 0.000 1.571 300 N CA -0.312 52.780 53.050 0.069 0.000 0.844 300 N CB -0.253 38.281 38.487 0.078 0.000 1.718 300 N HN -0.265 nan 8.380 nan 0.000 0.589 301 D N -1.335 119.089 120.400 0.040 0.000 2.371 301 D HA 0.043 4.683 4.640 -0.001 0.000 0.221 301 D C -0.091 176.212 176.300 0.006 0.000 0.986 301 D CA 1.023 55.028 54.000 0.008 0.000 0.899 301 D CB -0.399 40.402 40.800 0.001 0.000 0.902 301 D HN 0.507 nan 8.370 nan 0.000 0.530 302 N N -1.163 117.575 118.700 0.062 0.000 2.159 302 N HA 0.105 4.845 4.740 -0.001 0.000 0.217 302 N C -0.814 174.822 175.510 0.211 0.000 1.223 302 N CA -0.208 52.895 53.050 0.090 0.000 0.896 302 N CB 1.043 39.570 38.487 0.067 0.000 1.064 302 N HN -0.086 nan 8.380 nan 0.000 0.518 303 F N 1.322 121.269 119.950 -0.005 0.000 2.745 303 F HA 0.586 5.113 4.527 -0.001 0.000 0.343 303 F C -1.278 174.529 175.800 0.011 0.000 1.196 303 F CA -1.362 56.641 58.000 0.005 0.000 1.021 303 F CB 0.952 39.954 39.000 0.002 0.000 1.297 303 F HN -0.309 nan 8.300 nan 0.000 0.486 304 V N 5.981 125.752 119.914 -0.239 0.000 3.049 304 V HA 0.558 4.677 4.120 -0.001 0.000 0.309 304 V C -1.600 174.358 176.094 -0.228 0.000 1.148 304 V CA -0.767 61.424 62.300 -0.182 0.000 0.990 304 V CB 2.386 34.221 31.823 0.020 0.000 1.039 304 V HN 0.697 nan 8.190 nan 0.000 0.430 305 K N 5.399 125.697 120.400 -0.171 0.000 2.339 305 K HA 0.672 4.991 4.320 -0.001 0.000 0.264 305 K C -1.546 175.042 176.600 -0.021 0.000 0.986 305 K CA -0.566 55.642 56.287 -0.131 0.000 0.866 305 K CB 1.141 33.538 32.500 -0.172 0.000 1.103 305 K HN 0.691 nan 8.250 nan 0.000 0.441 306 L N 4.005 125.242 121.223 0.022 0.000 2.334 306 L HA 0.551 4.891 4.340 -0.001 0.000 0.276 306 L C -0.715 176.126 176.870 -0.049 0.000 1.014 306 L CA -1.341 53.552 54.840 0.088 0.000 0.815 306 L CB 1.978 44.195 42.059 0.263 0.000 1.268 306 L HN 0.289 nan 8.230 nan 0.000 0.428 307 V N 1.449 121.248 119.914 -0.192 0.000 2.487 307 V HA 0.526 4.645 4.120 -0.001 0.000 0.298 307 V C -0.302 175.577 176.094 -0.359 0.000 1.028 307 V CA -0.335 61.780 62.300 -0.309 0.000 0.860 307 V CB 1.711 33.318 31.823 -0.361 0.000 0.991 307 V HN 0.788 nan 8.190 nan 0.000 0.427 308 S N 3.946 119.453 115.700 -0.322 0.000 2.571 308 S HA 0.685 5.154 4.470 -0.001 0.000 0.284 308 S C -1.484 172.957 174.600 -0.265 0.000 1.128 308 S CA -0.547 57.528 58.200 -0.208 0.000 0.970 308 S CB 0.910 64.116 63.200 0.010 0.000 1.039 308 S HN 0.546 nan 8.310 nan 0.000 0.485 309 W N 3.840 125.024 121.300 -0.193 0.000 2.375 309 W HA 0.640 5.299 4.660 -0.001 0.000 0.336 309 W C -0.585 175.912 176.519 -0.036 0.000 1.160 309 W CA -0.304 56.868 57.345 -0.288 0.000 1.266 309 W CB 0.895 29.748 29.460 -1.012 0.000 1.195 309 W HN 0.662 nan 8.180 nan 0.000 0.599 310 Y N -0.599 119.734 120.300 0.055 0.000 2.480 310 Y HA 0.262 4.811 4.550 -0.001 0.000 0.329 310 Y C -1.022 174.937 175.900 0.099 0.000 1.127 310 Y CA -2.384 55.749 58.100 0.055 0.000 1.037 310 Y CB 0.500 38.985 38.460 0.042 0.000 1.320 310 Y HN 0.325 nan 8.280 nan 0.000 0.446 311 D N 3.913 124.418 120.400 0.175 0.000 2.383 311 D HA 0.019 4.658 4.640 -0.001 0.000 0.245 311 D C 0.813 177.207 176.300 0.157 0.000 1.263 311 D CA 0.193 54.267 54.000 0.124 0.000 0.936 311 D CB 0.400 41.314 40.800 0.190 0.000 1.053 311 D HN 0.813 nan 8.370 nan 0.000 0.507 312 N N 3.250 121.966 118.700 0.027 0.000 2.334 312 N HA -0.218 4.522 4.740 -0.001 0.000 0.187 312 N C 0.862 176.489 175.510 0.194 0.000 1.016 312 N CA 1.045 54.187 53.050 0.155 0.000 0.879 312 N CB 0.085 38.571 38.487 -0.003 0.000 0.965 312 N HN 0.560 nan 8.380 nan 0.000 0.438 313 E N 0.160 120.464 120.200 0.174 0.000 2.045 313 E HA 0.006 4.355 4.350 -0.001 0.000 0.190 313 E C 1.712 178.422 176.600 0.184 0.000 0.968 313 E CA 1.271 57.787 56.400 0.193 0.000 0.813 313 E CB 0.030 29.871 29.700 0.235 0.000 0.780 313 E HN 0.333 nan 8.360 nan 0.000 0.455 314 T N 0.282 114.927 114.554 0.152 0.000 2.770 314 T HA -0.065 4.285 4.350 -0.001 0.000 0.263 314 T C 1.889 176.660 174.700 0.118 0.000 1.039 314 T CA 1.081 63.226 62.100 0.076 0.000 1.142 314 T CB -0.576 68.322 68.868 0.049 0.000 0.868 314 T HN 0.304 nan 8.240 nan 0.000 0.435 315 G N 0.238 109.141 108.800 0.171 0.000 2.459 315 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.217 315 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.217 315 G C 1.399 176.401 174.900 0.170 0.000 1.183 315 G CA 0.845 46.045 45.100 0.167 0.000 0.776 315 G HN 0.486 nan 8.290 nan 0.000 0.552 316 Y N 1.975 122.343 120.300 0.114 0.000 2.128 316 Y HA -0.173 4.376 4.550 -0.001 0.000 0.284 316 Y C 3.193 179.143 175.900 0.082 0.000 1.154 316 Y CA 1.906 60.068 58.100 0.102 0.000 1.149 316 Y CB -0.306 38.228 38.460 0.124 0.000 0.976 316 Y HN 0.231 nan 8.280 nan 0.000 0.505 317 S N 0.328 116.113 115.700 0.142 0.000 2.382 317 S HA -0.198 4.272 4.470 -0.001 0.000 0.228 317 S C 1.808 176.394 174.600 -0.022 0.000 1.027 317 S CA 1.249 59.481 58.200 0.053 0.000 0.991 317 S CB -0.394 62.859 63.200 0.089 0.000 0.823 317 S HN 0.565 nan 8.310 nan 0.000 0.469 318 N N 0.833 119.529 118.700 -0.006 0.000 2.142 318 N HA -0.050 4.689 4.740 -0.001 0.000 0.186 318 N C 1.507 176.994 175.510 -0.037 0.000 1.023 318 N CA 1.007 54.048 53.050 -0.015 0.000 0.852 318 N CB -0.104 38.386 38.487 0.005 0.000 0.998 318 N HN 0.181 nan 8.380 nan 0.000 0.424 319 K N 0.796 121.153 120.400 -0.073 0.000 2.217 319 K HA 0.050 4.370 4.320 -0.001 0.000 0.202 319 K C 1.978 178.527 176.600 -0.085 0.000 1.051 319 K CA 0.140 56.385 56.287 -0.071 0.000 0.952 319 K CB -0.517 31.923 32.500 -0.099 0.000 0.736 319 K HN -0.048 nan 8.250 nan 0.000 0.453 320 V N 1.022 120.800 119.914 -0.227 0.000 2.287 320 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 320 V C 2.068 178.110 176.094 -0.087 0.000 1.053 320 V CA 1.674 63.860 62.300 -0.189 0.000 1.027 320 V CB -0.413 31.294 31.823 -0.193 0.000 0.646 320 V HN 0.213 nan 8.190 nan 0.000 0.447 321 L N -0.343 120.843 121.223 -0.061 0.000 2.093 321 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 321 L C 2.340 179.200 176.870 -0.017 0.000 1.085 321 L CA 1.477 56.290 54.840 -0.044 0.000 0.755 321 L CB -0.776 41.261 42.059 -0.037 0.000 0.904 321 L HN 0.314 nan 8.230 nan 0.000 0.435 322 D N -0.019 120.401 120.400 0.033 0.000 2.149 322 D HA -0.185 4.455 4.640 -0.001 0.000 0.198 322 D C 2.069 178.468 176.300 0.164 0.000 0.990 322 D CA 1.097 55.175 54.000 0.130 0.000 0.839 322 D CB -0.095 40.810 40.800 0.174 0.000 0.948 322 D HN 0.129 nan 8.370 nan 0.000 0.460 323 L N 0.618 121.882 121.223 0.069 0.000 2.109 323 L HA 0.006 4.346 4.340 -0.001 0.000 0.207 323 L C 2.086 178.786 176.870 -0.285 0.000 1.086 323 L CA 1.029 55.693 54.840 -0.292 0.000 0.760 323 L CB -0.403 41.503 42.059 -0.256 0.000 0.910 323 L HN -0.018 nan 8.230 nan 0.000 0.437 324 I N -0.542 119.927 120.570 -0.168 0.000 2.163 324 I HA -0.347 3.823 4.170 -0.001 0.000 0.243 324 I C 2.554 178.575 176.117 -0.161 0.000 1.085 324 I CA 1.321 62.520 61.300 -0.168 0.000 1.347 324 I CB -0.560 37.366 38.000 -0.123 0.000 1.044 324 I HN 0.348 nan 8.210 nan 0.000 0.408 325 A N -0.089 122.669 122.820 -0.104 0.000 1.877 325 A HA -0.319 4.001 4.320 -0.001 0.000 0.216 325 A C 2.171 179.689 177.584 -0.109 0.000 1.186 325 A CA 2.215 54.205 52.037 -0.078 0.000 0.620 325 A CB -1.046 17.943 19.000 -0.020 0.000 0.822 325 A HN 0.537 nan 8.150 nan 0.000 0.443 326 H N 0.599 119.531 119.070 -0.230 0.000 2.321 326 H HA -0.090 4.465 4.556 -0.001 0.000 0.300 326 H C 1.835 176.913 175.328 -0.417 0.000 1.087 326 H CA 2.060 57.928 56.048 -0.300 0.000 1.319 326 H CB -0.298 29.187 29.762 -0.462 0.000 1.379 326 H HN 0.558 nan 8.280 nan 0.000 0.501 327 I N -0.973 119.260 120.570 -0.561 0.000 2.756 327 I HA -0.059 4.111 4.170 -0.001 0.000 0.262 327 I C 1.286 177.214 176.117 -0.315 0.000 1.225 327 I CA 1.414 62.233 61.300 -0.802 0.000 1.472 327 I CB -0.152 37.261 38.000 -0.978 0.000 1.094 327 I HN 0.251 nan 8.210 nan 0.000 0.454 328 S N -0.540 115.016 115.700 -0.241 0.000 2.554 328 S HA 0.292 4.762 4.470 -0.001 0.000 0.226 328 S C 0.742 175.268 174.600 -0.123 0.000 0.980 328 S CA -0.685 57.432 58.200 -0.138 0.000 0.939 328 S CB -0.196 62.933 63.200 -0.118 0.000 0.832 328 S HN 0.332 nan 8.310 nan 0.000 0.486 329 K N 0.000 120.297 120.400 -0.171 0.000 2.780 329 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 329 K CA 0.000 56.199 56.287 -0.147 0.000 0.838 329 K CB 0.000 32.368 32.500 -0.220 0.000 1.064 329 K HN 0.000 nan 8.250 nan 0.000 0.543