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 2hjr_1_C DATA FIRST_RESID 13 DATA SEQUENCE MRKKISIIGA GQIGSTIALL LGQKDLGDVY MFDIIEGVPQ GKALDLNHCM DATA SEQUENCE ALIGSPAKIF GENNYEYLQN SDVVIITAGV PRKPNMTRSD LLTVNAKIVG DATA SEQUENCE SVAENVGKYC PNAFVICITN PLDAMVYYFK EKSGIPANKV CGMSGVLDSA DATA SEQUENCE RFRCNLSRAL GVKPSDVSAI VVGGHGDEMI PLTSSVTIGG ILLSDFVEQG DATA SEQUENCE KITHSQINEI IKKTAFGGGE IVELLKTGSA FYAPAASAVA MAQAYLKDSK DATA SEQUENCE SVLVCSTYLT GQYNVNNLFV GVPVVIGKNG IEDVVIVNLS DDEKSLFSKS DATA SEQUENCE VESIQNLVQD LKSL 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.331 176.300 0.052 0.000 1.140 13 M CA 0.000 55.325 55.300 0.042 0.000 0.988 13 M CB 0.000 32.623 32.600 0.037 0.000 1.302 14 R N 3.366 123.905 120.500 0.065 0.000 2.623 14 R HA 0.283 4.625 4.340 0.003 0.000 0.271 14 R C -0.076 176.281 176.300 0.095 0.000 1.043 14 R CA -0.307 55.841 56.100 0.080 0.000 1.083 14 R CB 0.542 30.900 30.300 0.097 0.000 0.974 14 R HN 0.504 nan 8.270 nan 0.000 0.436 15 K N 2.642 123.101 120.400 0.099 0.000 2.380 15 K HA 0.007 4.328 4.320 0.003 0.000 0.267 15 K C 0.112 176.805 176.600 0.155 0.000 0.990 15 K CA 0.242 56.600 56.287 0.119 0.000 0.946 15 K CB 0.502 33.073 32.500 0.118 0.000 0.937 15 K HN 0.461 nan 8.250 nan 0.000 0.491 16 K N 2.615 123.111 120.400 0.161 0.000 2.450 16 K HA 0.339 4.661 4.320 0.003 0.000 0.257 16 K C -1.075 175.647 176.600 0.202 0.000 0.953 16 K CA -0.554 55.853 56.287 0.200 0.000 0.844 16 K CB 0.619 33.194 32.500 0.125 0.000 1.103 16 K HN 0.349 nan 8.250 nan 0.000 0.429 17 I N 2.614 123.336 120.570 0.254 0.000 2.378 17 I HA 0.219 4.391 4.170 0.003 0.000 0.291 17 I C -0.341 175.956 176.117 0.301 0.000 0.992 17 I CA -0.303 61.134 61.300 0.228 0.000 1.154 17 I CB 2.092 40.205 38.000 0.188 0.000 1.315 17 I HN 0.449 nan 8.210 nan 0.000 0.448 18 S N 6.501 122.359 115.700 0.262 0.000 2.462 18 S HA 0.659 5.131 4.470 0.003 0.000 0.294 18 S C -0.250 174.514 174.600 0.273 0.000 1.144 18 S CA -0.450 57.973 58.200 0.372 0.000 1.088 18 S CB 0.694 64.079 63.200 0.309 0.000 1.009 18 S HN 0.333 nan 8.310 nan 0.000 0.484 19 I N 3.866 124.642 120.570 0.344 0.000 2.362 19 I HA 0.433 4.604 4.170 0.003 0.000 0.289 19 I C -0.686 175.624 176.117 0.321 0.000 0.994 19 I CA -0.398 61.041 61.300 0.232 0.000 1.158 19 I CB 1.275 39.370 38.000 0.158 0.000 1.315 19 I HN 0.442 nan 8.210 nan 0.000 0.451 20 I N 5.855 126.547 120.570 0.203 0.000 2.328 20 I HA 0.575 4.747 4.170 0.003 0.000 0.287 20 I C 0.370 176.579 176.117 0.154 0.000 1.012 20 I CA -0.383 61.056 61.300 0.231 0.000 1.195 20 I CB 1.338 39.404 38.000 0.110 0.000 1.350 20 I HN 0.840 nan 8.210 nan 0.000 0.464 21 G N 4.591 113.500 108.800 0.181 0.000 3.224 21 G HA2 0.083 4.045 3.960 0.003 0.000 0.684 21 G HA3 0.083 4.045 3.960 0.003 0.000 0.684 21 G C -0.222 174.722 174.900 0.074 0.000 1.180 21 G CA -0.333 44.830 45.100 0.104 0.000 1.099 21 G HN 0.916 nan 8.290 nan 0.000 0.476 22 A N 1.630 124.483 122.820 0.055 0.000 3.012 22 A HA 0.767 5.089 4.320 0.003 0.000 0.295 22 A C 1.456 179.023 177.584 -0.028 0.000 1.338 22 A CA 1.145 53.191 52.037 0.016 0.000 0.981 22 A CB -0.191 18.811 19.000 0.004 0.000 1.091 22 A HN 1.934 nan 8.150 nan 0.000 0.602 23 G N -1.215 107.561 108.800 -0.039 0.000 2.714 23 G HA2 0.262 4.224 3.960 0.003 0.000 0.197 23 G HA3 0.262 4.224 3.960 0.003 0.000 0.197 23 G C 0.794 175.601 174.900 -0.155 0.000 1.449 23 G CA -0.040 45.005 45.100 -0.092 0.000 1.065 23 G HN 0.289 nan 8.290 nan 0.000 0.575 24 Q N -0.801 118.842 119.800 -0.260 0.000 2.030 24 Q HA -0.092 4.249 4.340 0.003 0.000 0.204 24 Q C 2.700 178.551 176.000 -0.250 0.000 0.986 24 Q CA 1.326 56.828 55.803 -0.503 0.000 0.843 24 Q CB -0.298 27.931 28.738 -0.849 0.000 0.904 24 Q HN 0.577 nan 8.270 nan 0.000 0.420 25 I N 0.352 120.872 120.570 -0.083 0.000 2.233 25 I HA -0.149 4.023 4.170 0.003 0.000 0.243 25 I C 2.490 178.615 176.117 0.013 0.000 1.093 25 I CA 1.031 62.348 61.300 0.029 0.000 1.380 25 I CB -0.927 37.098 38.000 0.042 0.000 1.067 25 I HN 0.223 nan 8.210 nan 0.000 0.413 26 G N 1.177 109.973 108.800 -0.006 0.000 2.529 26 G HA2 -0.345 3.616 3.960 0.003 0.000 0.219 26 G HA3 -0.345 3.616 3.960 0.003 0.000 0.219 26 G C 1.782 176.688 174.900 0.011 0.000 1.177 26 G CA 1.522 46.629 45.100 0.012 0.000 0.773 26 G HN 0.518 nan 8.290 nan 0.000 0.573 27 S N -0.604 115.085 115.700 -0.018 0.000 2.461 27 S HA -0.016 4.455 4.470 0.003 0.000 0.228 27 S C 2.189 176.796 174.600 0.013 0.000 1.005 27 S CA 1.692 59.882 58.200 -0.016 0.000 0.942 27 S CB -0.398 62.775 63.200 -0.045 0.000 0.776 27 S HN 0.281 nan 8.310 nan 0.000 0.514 28 T N 3.272 117.845 114.554 0.032 0.000 2.737 28 T HA 0.093 4.444 4.350 0.003 0.000 0.265 28 T C 1.696 176.446 174.700 0.082 0.000 1.038 28 T CA 1.476 63.629 62.100 0.088 0.000 1.144 28 T CB -0.514 68.428 68.868 0.124 0.000 0.866 28 T HN 0.384 nan 8.240 nan 0.000 0.434 29 I N 1.606 122.215 120.570 0.065 0.000 2.118 29 I HA -0.274 3.897 4.170 0.003 0.000 0.241 29 I C 2.988 179.140 176.117 0.059 0.000 1.070 29 I CA 1.394 62.732 61.300 0.063 0.000 1.327 29 I CB -0.644 37.389 38.000 0.055 0.000 1.034 29 I HN 0.209 nan 8.210 nan 0.000 0.405 30 A N 0.819 123.667 122.820 0.046 0.000 1.892 30 A HA -0.277 4.045 4.320 0.003 0.000 0.218 30 A C 2.285 179.884 177.584 0.024 0.000 1.188 30 A CA 2.149 54.204 52.037 0.031 0.000 0.631 30 A CB -1.014 17.988 19.000 0.004 0.000 0.822 30 A HN 0.439 nan 8.150 nan 0.000 0.447 31 L N -0.102 121.140 121.223 0.030 0.000 1.990 31 L HA -0.182 4.160 4.340 0.003 0.000 0.213 31 L C 2.323 179.220 176.870 0.045 0.000 1.072 31 L CA 2.082 56.944 54.840 0.036 0.000 0.755 31 L CB -0.542 41.554 42.059 0.062 0.000 0.889 31 L HN 0.436 nan 8.230 nan 0.000 0.432 32 L N -1.363 119.897 121.223 0.061 0.000 2.093 32 L HA -0.208 4.133 4.340 0.003 0.000 0.208 32 L C 2.565 179.468 176.870 0.055 0.000 1.085 32 L CA 1.168 56.045 54.840 0.061 0.000 0.755 32 L CB -0.658 41.444 42.059 0.073 0.000 0.904 32 L HN 0.327 nan 8.230 nan 0.000 0.435 33 L N -0.239 121.019 121.223 0.058 0.000 2.046 33 L HA -0.114 4.228 4.340 0.003 0.000 0.208 33 L C 2.735 179.635 176.870 0.050 0.000 1.077 33 L CA 1.383 56.260 54.840 0.062 0.000 0.747 33 L CB -1.184 40.920 42.059 0.075 0.000 0.896 33 L HN 0.305 nan 8.230 nan 0.000 0.432 34 G N -0.843 107.978 108.800 0.034 0.000 2.421 34 G HA2 -0.262 3.700 3.960 0.003 0.000 0.216 34 G HA3 -0.262 3.700 3.960 0.003 0.000 0.216 34 G C 1.486 176.397 174.900 0.019 0.000 1.171 34 G CA 0.393 45.503 45.100 0.017 0.000 0.775 34 G HN 0.374 nan 8.290 nan 0.000 0.543 35 Q N -0.016 119.798 119.800 0.024 0.000 2.112 35 Q HA -0.096 4.245 4.340 0.003 0.000 0.206 35 Q C 2.286 178.301 176.000 0.025 0.000 0.987 35 Q CA 1.358 57.175 55.803 0.023 0.000 0.858 35 Q CB -0.117 28.638 28.738 0.028 0.000 0.905 35 Q HN 0.399 nan 8.270 nan 0.000 0.420 36 K N 0.351 120.771 120.400 0.032 0.000 2.444 36 K HA -0.037 4.284 4.320 0.003 0.000 0.193 36 K C -0.197 176.423 176.600 0.035 0.000 1.024 36 K CA 0.199 56.506 56.287 0.033 0.000 1.077 36 K CB 0.345 32.869 32.500 0.040 0.000 0.833 36 K HN 0.073 nan 8.250 nan 0.000 0.517 37 D N 0.845 121.265 120.400 0.035 0.000 2.692 37 D HA -0.178 4.463 4.640 0.003 0.000 0.233 37 D C 0.370 176.700 176.300 0.050 0.000 1.172 37 D CA 0.101 54.124 54.000 0.038 0.000 0.636 37 D CB -0.648 40.170 40.800 0.031 0.000 1.028 37 D HN 0.014 nan 8.370 nan 0.000 0.419 38 L N -0.610 120.649 121.223 0.060 0.000 2.362 38 L HA 0.310 4.652 4.340 0.003 0.000 0.219 38 L C 1.812 178.735 176.870 0.089 0.000 1.134 38 L CA 1.898 56.782 54.840 0.073 0.000 0.807 38 L CB -0.871 41.238 42.059 0.083 0.000 0.927 38 L HN 0.572 nan 8.230 nan 0.000 0.447 39 G N -2.237 106.619 108.800 0.093 0.000 2.327 39 G HA2 0.089 4.051 3.960 0.003 0.000 0.291 39 G HA3 0.089 4.051 3.960 0.003 0.000 0.291 39 G C -1.705 173.273 174.900 0.129 0.000 1.290 39 G CA -0.853 44.318 45.100 0.117 0.000 0.857 39 G HN -0.122 nan 8.290 nan 0.000 0.520 40 D N -0.241 120.268 120.400 0.182 0.000 2.264 40 D HA 0.497 5.138 4.640 0.003 0.000 0.249 40 D C -0.152 176.312 176.300 0.273 0.000 1.070 40 D CA 0.059 54.188 54.000 0.215 0.000 0.912 40 D CB 2.144 43.136 40.800 0.320 0.000 1.193 40 D HN 0.246 nan 8.370 nan 0.000 0.427 41 V N 2.701 122.716 119.914 0.168 0.000 2.444 41 V HA 0.234 4.356 4.120 0.003 0.000 0.294 41 V C -0.920 175.241 176.094 0.112 0.000 1.022 41 V CA -0.761 61.646 62.300 0.178 0.000 0.850 41 V CB 0.783 32.650 31.823 0.074 0.000 0.992 41 V HN 0.392 nan 8.190 nan 0.000 0.426 42 Y N 4.721 125.126 120.300 0.175 0.000 2.342 42 Y HA 0.613 5.164 4.550 0.002 0.000 0.338 42 Y C 0.368 176.255 175.900 -0.021 0.000 0.965 42 Y CA -0.553 57.579 58.100 0.054 0.000 1.159 42 Y CB 1.619 40.133 38.460 0.089 0.000 1.157 42 Y HN 0.464 nan 8.280 nan 0.000 0.486 43 M N 4.403 123.935 119.600 -0.113 0.000 2.300 43 M HA 0.477 4.958 4.480 0.003 0.000 0.348 43 M C -1.427 174.683 176.300 -0.316 0.000 1.151 43 M CA -0.341 54.925 55.300 -0.057 0.000 1.046 43 M CB 1.255 33.825 32.600 -0.050 0.000 1.647 43 M HN 0.480 nan 8.290 nan 0.000 0.451 44 F N 0.564 120.572 119.950 0.096 0.000 2.551 44 F HA 0.573 5.101 4.527 0.002 0.000 0.316 44 F C -0.083 175.769 175.800 0.088 0.000 1.089 44 F CA -0.669 57.378 58.000 0.079 0.000 0.915 44 F CB 1.676 40.810 39.000 0.224 0.000 1.186 44 F HN 0.463 nan 8.300 nan 0.000 0.456 45 D N 1.295 121.810 120.400 0.192 0.000 2.622 45 D HA 0.308 4.949 4.640 0.003 0.000 0.255 45 D C 0.491 176.864 176.300 0.121 0.000 1.246 45 D CA -0.399 53.694 54.000 0.155 0.000 0.795 45 D CB 2.250 43.093 40.800 0.072 0.000 1.369 45 D HN 0.535 nan 8.370 nan 0.000 0.425 46 I N -0.479 120.169 120.570 0.129 0.000 2.617 46 I HA 0.133 4.305 4.170 0.003 0.000 0.256 46 I C 1.052 177.199 176.117 0.049 0.000 1.167 46 I CA 0.532 61.892 61.300 0.099 0.000 1.469 46 I CB -0.151 37.909 38.000 0.100 0.000 1.098 46 I HN 0.162 nan 8.210 nan 0.000 0.436 47 I N 3.191 123.782 120.570 0.035 0.000 2.436 47 I HA 0.081 4.253 4.170 0.003 0.000 0.289 47 I C 0.295 176.410 176.117 -0.003 0.000 1.083 47 I CA -0.027 61.280 61.300 0.012 0.000 1.372 47 I CB 0.126 38.128 38.000 0.004 0.000 1.408 47 I HN 0.204 nan 8.210 nan 0.000 0.516 48 E N 5.188 125.383 120.200 -0.008 0.000 2.414 48 E HA 0.167 4.519 4.350 0.003 0.000 0.263 48 E C 1.091 177.675 176.600 -0.027 0.000 1.000 48 E CA 0.690 57.077 56.400 -0.021 0.000 0.914 48 E CB 0.678 30.368 29.700 -0.016 0.000 0.948 48 E HN 0.974 nan 8.360 nan 0.000 0.444 49 G N 1.762 110.538 108.800 -0.040 0.000 2.399 49 G HA2 -0.349 3.613 3.960 0.003 0.000 0.216 49 G HA3 -0.349 3.613 3.960 0.003 0.000 0.216 49 G C 1.067 175.936 174.900 -0.052 0.000 1.096 49 G CA 0.145 45.219 45.100 -0.043 0.000 0.650 49 G HN 0.413 nan 8.290 nan 0.000 0.512 50 V N 3.457 123.343 119.914 -0.046 0.000 2.233 50 V HA -0.116 4.006 4.120 0.003 0.000 0.247 50 V C 0.910 176.965 176.094 -0.066 0.000 1.050 50 V CA 3.076 65.347 62.300 -0.049 0.000 1.010 50 V CB -1.282 30.519 31.823 -0.036 0.000 0.637 50 V HN 0.509 nan 8.190 nan 0.000 0.444 51 P HA -0.185 nan 4.420 nan 0.000 0.217 51 P C 1.520 178.743 177.300 -0.128 0.000 1.150 51 P CA 1.466 64.506 63.100 -0.099 0.000 0.832 51 P CB -0.210 31.420 31.700 -0.118 0.000 0.787 52 Q N -0.151 119.576 119.800 -0.122 0.000 2.079 52 Q HA -0.062 4.279 4.340 0.003 0.000 0.200 52 Q C 2.499 178.423 176.000 -0.127 0.000 0.974 52 Q CA 1.966 57.691 55.803 -0.130 0.000 0.840 52 Q CB -1.900 26.772 28.738 -0.110 0.000 0.898 52 Q HN 0.251 nan 8.270 nan 0.000 0.430 53 G N 1.863 110.602 108.800 -0.100 0.000 2.421 53 G HA2 -0.257 3.704 3.960 0.003 0.000 0.216 53 G HA3 -0.257 3.704 3.960 0.003 0.000 0.216 53 G C 1.552 176.385 174.900 -0.112 0.000 1.171 53 G CA 0.833 45.878 45.100 -0.091 0.000 0.775 53 G HN 0.305 nan 8.290 nan 0.000 0.543 54 K N 0.425 120.760 120.400 -0.109 0.000 2.097 54 K HA 0.131 4.452 4.320 0.003 0.000 0.205 54 K C 2.940 179.445 176.600 -0.158 0.000 1.050 54 K CA 0.779 56.998 56.287 -0.114 0.000 0.938 54 K CB -0.157 32.289 32.500 -0.091 0.000 0.718 54 K HN 0.265 nan 8.250 nan 0.000 0.442 55 A N 1.517 124.225 122.820 -0.186 0.000 1.902 55 A HA -0.159 4.162 4.320 0.003 0.000 0.217 55 A C 2.090 179.483 177.584 -0.318 0.000 1.181 55 A CA 1.235 53.123 52.037 -0.250 0.000 0.623 55 A CB -0.655 18.185 19.000 -0.266 0.000 0.818 55 A HN 0.154 nan 8.150 nan 0.000 0.443 56 L N -0.574 120.457 121.223 -0.319 0.000 1.970 56 L HA -0.253 4.089 4.340 0.003 0.000 0.212 56 L C 2.564 178.976 176.870 -0.764 0.000 1.071 56 L CA 2.001 56.553 54.840 -0.482 0.000 0.751 56 L CB -0.653 41.218 42.059 -0.313 0.000 0.889 56 L HN 0.453 nan 8.230 nan 0.000 0.432 57 D N 0.149 120.291 120.400 -0.431 0.000 2.116 57 D HA -0.215 4.427 4.640 0.003 0.000 0.193 57 D C 2.269 178.438 176.300 -0.218 0.000 0.998 57 D CA 1.551 55.396 54.000 -0.260 0.000 0.836 57 D CB -0.127 40.613 40.800 -0.100 0.000 0.951 57 D HN 0.197 nan 8.370 nan 0.000 0.449 58 L N -0.086 121.015 121.223 -0.203 0.000 2.046 58 L HA -0.146 4.196 4.340 0.003 0.000 0.208 58 L C 2.259 179.033 176.870 -0.160 0.000 1.077 58 L CA 1.317 56.070 54.840 -0.144 0.000 0.747 58 L CB -0.499 41.481 42.059 -0.133 0.000 0.896 58 L HN 0.100 nan 8.230 nan 0.000 0.432 59 N N -1.115 117.432 118.700 -0.255 0.000 2.104 59 N HA -0.214 4.528 4.740 0.003 0.000 0.190 59 N C 1.701 177.165 175.510 -0.078 0.000 1.024 59 N CA 1.346 54.267 53.050 -0.214 0.000 0.853 59 N CB -0.210 38.104 38.487 -0.288 0.000 1.008 59 N HN 0.478 nan 8.380 nan 0.000 0.424 60 H N -0.860 118.162 119.070 -0.080 0.000 2.357 60 H HA -0.064 4.493 4.556 0.003 0.000 0.301 60 H C 2.308 177.609 175.328 -0.044 0.000 1.082 60 H CA 0.801 56.815 56.048 -0.057 0.000 1.342 60 H CB -0.152 29.581 29.762 -0.048 0.000 1.389 60 H HN 0.309 nan 8.280 nan 0.000 0.511 61 C N 0.973 120.311 119.300 0.064 0.000 2.413 61 C HA -0.185 4.276 4.460 0.003 0.000 0.276 61 C C 2.674 177.670 174.990 0.009 0.000 1.236 61 C CA 0.841 59.875 59.018 0.027 0.000 1.735 61 C CB -0.837 26.907 27.740 0.007 0.000 2.031 61 C HN 0.498 nan 8.230 nan 0.000 0.474 62 M N 1.236 120.828 119.600 -0.013 0.000 2.106 62 M HA -0.115 4.367 4.480 0.003 0.000 0.259 62 M C 2.479 178.775 176.300 -0.006 0.000 1.068 62 M CA 2.162 57.451 55.300 -0.018 0.000 1.100 62 M CB -1.935 30.637 32.600 -0.046 0.000 1.351 62 M HN 0.553 nan 8.290 nan 0.000 0.404 63 A N -0.139 122.682 122.820 0.002 0.000 1.940 63 A HA -0.163 4.158 4.320 0.003 0.000 0.219 63 A C 2.263 179.850 177.584 0.006 0.000 1.176 63 A CA 1.466 53.507 52.037 0.006 0.000 0.631 63 A CB -0.833 18.178 19.000 0.017 0.000 0.814 63 A HN 0.421 nan 8.150 nan 0.000 0.446 64 L N 0.330 121.559 121.223 0.011 0.000 2.072 64 L HA -0.009 4.333 4.340 0.003 0.000 0.205 64 L C 2.180 179.053 176.870 0.005 0.000 1.079 64 L CA 2.018 56.862 54.840 0.007 0.000 0.752 64 L CB -0.413 41.653 42.059 0.011 0.000 0.906 64 L HN 0.593 nan 8.230 nan 0.000 0.436 65 I N -3.824 116.750 120.570 0.006 0.000 3.564 65 I HA 0.308 4.479 4.170 0.003 0.000 0.294 65 I C 1.407 177.527 176.117 0.005 0.000 1.289 65 I CA 0.699 62.003 61.300 0.006 0.000 1.325 65 I CB -0.641 37.364 38.000 0.008 0.000 1.039 65 I HN 0.356 nan 8.210 nan 0.000 0.474 66 G N 1.371 110.173 108.800 0.003 0.000 2.141 66 G HA2 -0.277 3.684 3.960 0.003 0.000 0.242 66 G HA3 -0.277 3.684 3.960 0.003 0.000 0.242 66 G C 0.309 175.211 174.900 0.004 0.000 0.982 66 G CA 0.283 45.385 45.100 0.003 0.000 0.662 66 G HN 0.577 nan 8.290 nan 0.000 0.527 67 S N 0.989 116.690 115.700 0.002 0.000 2.513 67 S HA 0.611 5.082 4.470 0.003 0.000 0.276 67 S C -0.326 174.271 174.600 -0.004 0.000 1.254 67 S CA -0.637 57.564 58.200 0.002 0.000 1.053 67 S CB 1.434 64.635 63.200 0.001 0.000 0.958 67 S HN 0.155 nan 8.310 nan 0.000 0.491 68 P HA 0.202 nan 4.420 nan 0.000 0.249 68 P C 0.088 177.387 177.300 -0.003 0.000 1.229 68 P CA -0.003 63.098 63.100 0.002 0.000 0.788 68 P CB -0.228 31.480 31.700 0.013 0.000 1.072 69 A N 1.137 123.954 122.820 -0.005 0.000 2.540 69 A HA 0.110 4.432 4.320 0.003 0.000 0.239 69 A C 0.286 177.827 177.584 -0.072 0.000 1.061 69 A CA 0.391 52.422 52.037 -0.010 0.000 0.758 69 A CB -0.202 18.796 19.000 -0.004 0.000 0.991 69 A HN 0.103 nan 8.150 nan 0.000 0.502 70 K N 1.270 121.614 120.400 -0.094 0.000 2.182 70 K HA 0.581 4.903 4.320 0.003 0.000 0.262 70 K C -1.275 175.051 176.600 -0.455 0.000 0.957 70 K CA -0.333 55.769 56.287 -0.308 0.000 0.842 70 K CB 1.622 33.940 32.500 -0.304 0.000 1.099 70 K HN 0.551 nan 8.250 nan 0.000 0.438 71 I N 2.601 122.776 120.570 -0.657 0.000 2.493 71 I HA 0.414 4.586 4.170 0.003 0.000 0.298 71 I C -0.807 174.723 176.117 -0.978 0.000 0.998 71 I CA -0.390 60.560 61.300 -0.584 0.000 1.137 71 I CB 0.863 38.668 38.000 -0.326 0.000 1.310 71 I HN 0.387 nan 8.210 nan 0.000 0.445 72 F N 2.521 122.189 119.950 -0.469 0.000 2.551 72 F HA 0.755 5.283 4.527 0.002 0.000 0.316 72 F C 0.559 176.103 175.800 -0.427 0.000 1.089 72 F CA -0.826 56.863 58.000 -0.518 0.000 0.915 72 F CB 2.222 40.712 39.000 -0.851 0.000 1.186 72 F HN 0.459 nan 8.300 nan 0.000 0.456 73 G N 1.465 110.142 108.800 -0.204 0.000 2.470 73 G HA2 0.670 4.632 3.960 0.003 0.000 0.320 73 G HA3 0.670 4.632 3.960 0.003 0.000 0.320 73 G C -1.555 173.165 174.900 -0.301 0.000 1.245 73 G CA -0.380 44.573 45.100 -0.246 0.000 0.935 73 G HN 0.554 nan 8.290 nan 0.000 0.476 74 E N 0.394 120.348 120.200 -0.410 0.000 2.366 74 E HA 0.325 4.677 4.350 0.003 0.000 0.278 74 E C -0.017 176.430 176.600 -0.254 0.000 0.923 74 E CA -0.760 55.404 56.400 -0.393 0.000 0.761 74 E CB 1.827 31.182 29.700 -0.574 0.000 1.231 74 E HN 0.352 nan 8.360 nan 0.000 0.443 75 N N 0.951 119.557 118.700 -0.157 0.000 2.184 75 N HA 0.059 4.801 4.740 0.003 0.000 0.206 75 N C -0.815 174.562 175.510 -0.221 0.000 1.151 75 N CA 0.110 53.070 53.050 -0.150 0.000 0.878 75 N CB 0.368 38.804 38.487 -0.084 0.000 1.014 75 N HN 0.381 nan 8.380 nan 0.000 0.512 76 N N 0.248 118.888 118.700 -0.101 0.000 2.479 76 N HA 0.108 4.850 4.740 0.003 0.000 0.261 76 N C -0.070 175.440 175.510 -0.000 0.000 0.979 76 N CA -0.344 52.675 53.050 -0.051 0.000 0.930 76 N CB 0.589 39.146 38.487 0.115 0.000 1.172 76 N HN -0.131 nan 8.380 nan 0.000 0.499 77 Y N 1.855 122.162 120.300 0.012 0.000 2.639 77 Y HA -0.056 4.495 4.550 0.002 0.000 0.297 77 Y C 1.618 177.029 175.900 -0.815 0.000 1.151 77 Y CA 0.549 58.467 58.100 -0.304 0.000 1.335 77 Y CB -0.039 38.267 38.460 -0.257 0.000 0.994 77 Y HN 0.674 nan 8.280 nan 0.000 0.548 78 E N -1.033 118.730 120.200 -0.729 0.000 2.204 78 E HA -0.223 4.129 4.350 0.003 0.000 0.195 78 E C 0.937 177.241 176.600 -0.494 0.000 0.990 78 E CA 1.074 56.964 56.400 -0.850 0.000 0.821 78 E CB -0.302 29.086 29.700 -0.520 0.000 0.750 78 E HN 0.609 nan 8.360 nan 0.000 0.477 79 Y N -0.123 120.118 120.300 -0.099 0.000 2.632 79 Y HA -0.088 4.463 4.550 0.002 0.000 0.301 79 Y C 1.735 177.644 175.900 0.014 0.000 1.172 79 Y CA -0.112 57.991 58.100 0.004 0.000 1.328 79 Y CB 0.157 38.691 38.460 0.124 0.000 1.016 79 Y HN 0.069 nan 8.280 nan 0.000 0.529 80 L N 0.196 121.415 121.223 -0.006 0.000 2.275 80 L HA -0.117 4.224 4.340 0.003 0.000 0.215 80 L C 0.893 177.729 176.870 -0.057 0.000 1.119 80 L CA 1.107 55.876 54.840 -0.119 0.000 0.790 80 L CB -0.835 41.098 42.059 -0.211 0.000 0.919 80 L HN 0.220 nan 8.230 nan 0.000 0.443 81 Q N 0.635 120.400 119.800 -0.058 0.000 2.315 81 Q HA -0.057 4.285 4.340 0.003 0.000 0.289 81 Q C 0.438 176.410 176.000 -0.047 0.000 1.044 81 Q CA 0.388 56.177 55.803 -0.024 0.000 0.920 81 Q CB 0.143 28.862 28.738 -0.031 0.000 1.214 81 Q HN 0.304 nan 8.270 nan 0.000 0.392 82 N N 0.002 118.695 118.700 -0.010 0.000 2.741 82 N HA -0.158 4.584 4.740 0.003 0.000 0.251 82 N C -1.108 174.407 175.510 0.008 0.000 1.112 82 N CA 0.946 53.996 53.050 0.000 0.000 0.750 82 N CB -1.412 37.070 38.487 -0.007 0.000 1.119 82 N HN 0.375 nan 8.380 nan 0.000 0.561 83 S N 0.921 116.624 115.700 0.007 0.000 2.533 83 S HA 0.058 4.530 4.470 0.003 0.000 0.282 83 S C 1.229 175.878 174.600 0.082 0.000 1.304 83 S CA -0.493 57.731 58.200 0.040 0.000 1.063 83 S CB 1.234 64.458 63.200 0.039 0.000 0.881 83 S HN 0.102 nan 8.310 nan 0.000 0.493 84 D N 1.453 121.928 120.400 0.124 0.000 2.103 84 D HA -0.014 4.628 4.640 0.003 0.000 0.199 84 D C 0.361 176.765 176.300 0.174 0.000 0.978 84 D CA 1.211 55.327 54.000 0.193 0.000 0.829 84 D CB 0.222 41.161 40.800 0.232 0.000 0.981 84 D HN 0.274 nan 8.370 nan 0.000 0.464 85 V N 1.223 121.218 119.914 0.135 0.000 2.656 85 V HA 0.336 4.458 4.120 0.003 0.000 0.307 85 V C -0.175 175.942 176.094 0.038 0.000 1.051 85 V CA -0.795 61.548 62.300 0.072 0.000 0.893 85 V CB 2.774 34.679 31.823 0.136 0.000 0.999 85 V HN -0.222 nan 8.190 nan 0.000 0.426 86 V N 5.424 125.309 119.914 -0.049 0.000 2.540 86 V HA 0.574 4.695 4.120 0.003 0.000 0.302 86 V C -0.458 175.553 176.094 -0.139 0.000 1.035 86 V CA -0.454 61.811 62.300 -0.059 0.000 0.873 86 V CB 1.845 33.620 31.823 -0.079 0.000 0.992 86 V HN 0.696 nan 8.190 nan 0.000 0.428 87 I N 5.344 125.868 120.570 -0.077 0.000 2.378 87 I HA 0.464 4.636 4.170 0.003 0.000 0.291 87 I C -0.782 175.271 176.117 -0.106 0.000 0.992 87 I CA -0.573 60.661 61.300 -0.110 0.000 1.154 87 I CB 1.847 39.826 38.000 -0.035 0.000 1.315 87 I HN 0.354 nan 8.210 nan 0.000 0.448 88 I N 5.553 126.014 120.570 -0.182 0.000 2.307 88 I HA 0.205 4.377 4.170 0.003 0.000 0.289 88 I C 1.057 177.123 176.117 -0.085 0.000 1.021 88 I CA -0.241 60.974 61.300 -0.143 0.000 1.224 88 I CB 0.635 38.492 38.000 -0.240 0.000 1.376 88 I HN 0.659 nan 8.210 nan 0.000 0.470 89 T N 1.078 115.616 114.554 -0.026 0.000 3.040 89 T HA 0.380 4.731 4.350 0.003 0.000 0.266 89 T C 0.739 175.444 174.700 0.008 0.000 1.005 89 T CA -0.268 61.826 62.100 -0.010 0.000 0.906 89 T CB 0.360 69.230 68.868 0.003 0.000 1.082 89 T HN 0.537 nan 8.240 nan 0.000 0.531 90 A N 0.741 123.573 122.820 0.021 0.000 2.492 90 A HA 0.699 5.021 4.320 0.003 0.000 0.254 90 A C 0.853 178.454 177.584 0.029 0.000 1.091 90 A CA 0.328 52.388 52.037 0.038 0.000 0.768 90 A CB -0.611 18.423 19.000 0.057 0.000 1.028 90 A HN 1.177 nan 8.150 nan 0.000 0.498 91 G N 0.158 108.975 108.800 0.027 0.000 2.321 91 G HA2 0.455 4.416 3.960 0.003 0.000 0.298 91 G HA3 0.455 4.416 3.960 0.003 0.000 0.298 91 G C -1.354 173.557 174.900 0.017 0.000 1.385 91 G CA -0.401 44.713 45.100 0.024 0.000 0.856 91 G HN 1.049 nan 8.290 nan 0.000 0.584 92 V N 2.571 122.495 119.914 0.016 0.000 2.465 92 V HA 0.537 4.658 4.120 0.003 0.000 0.279 92 V C -1.526 174.576 176.094 0.013 0.000 1.045 92 V CA -1.001 61.306 62.300 0.012 0.000 0.938 92 V CB 1.335 33.165 31.823 0.011 0.000 0.986 92 V HN 0.665 nan 8.190 nan 0.000 0.467 93 P HA 0.329 nan 4.420 nan 0.000 0.279 93 P C -0.442 176.869 177.300 0.019 0.000 1.252 93 P CA -0.864 62.247 63.100 0.018 0.000 0.811 93 P CB 0.930 32.639 31.700 0.015 0.000 1.035 94 R N 1.171 121.687 120.500 0.026 0.000 2.623 94 R HA 0.137 4.479 4.340 0.003 0.000 0.271 94 R C 0.211 176.526 176.300 0.025 0.000 1.043 94 R CA 0.659 56.774 56.100 0.025 0.000 1.083 94 R CB 0.177 30.494 30.300 0.029 0.000 0.974 94 R HN 0.367 nan 8.270 nan 0.000 0.436 95 K N 3.399 123.811 120.400 0.020 0.000 2.313 95 K HA 0.465 4.786 4.320 0.003 0.000 0.235 95 K C -2.509 174.103 176.600 0.020 0.000 1.035 95 K CA -1.941 54.357 56.287 0.020 0.000 0.868 95 K CB 1.132 33.640 32.500 0.014 0.000 1.232 95 K HN 0.325 nan 8.250 nan 0.000 0.459 96 P HA 0.003 nan 4.420 nan 0.000 0.267 96 P C -0.731 176.576 177.300 0.012 0.000 1.201 96 P CA 0.433 63.543 63.100 0.017 0.000 0.775 96 P CB 0.264 31.973 31.700 0.014 0.000 0.854 97 N N -1.334 117.372 118.700 0.011 0.000 2.782 97 N HA -0.183 4.558 4.740 0.003 0.000 0.251 97 N C -0.504 175.012 175.510 0.009 0.000 1.101 97 N CA 1.116 54.170 53.050 0.007 0.000 0.764 97 N CB -1.577 36.912 38.487 0.002 0.000 1.122 97 N HN 0.503 nan 8.380 nan 0.000 0.561 98 M N 0.100 119.709 119.600 0.014 0.000 2.436 98 M HA 0.248 4.730 4.480 0.003 0.000 0.331 98 M C 0.772 177.083 176.300 0.018 0.000 1.135 98 M CA -0.255 55.053 55.300 0.013 0.000 0.987 98 M CB 2.347 34.954 32.600 0.011 0.000 1.687 98 M HN -0.019 nan 8.290 nan 0.000 0.445 99 T N 0.427 114.988 114.554 0.013 0.000 2.847 99 T HA 0.329 4.681 4.350 0.003 0.000 0.279 99 T C 1.172 175.871 174.700 -0.002 0.000 0.984 99 T CA -0.218 61.887 62.100 0.009 0.000 0.988 99 T CB 0.860 69.731 68.868 0.005 0.000 1.040 99 T HN 0.712 nan 8.240 nan 0.000 0.528 100 R N 0.810 121.301 120.500 -0.015 0.000 2.115 100 R HA 0.003 4.345 4.340 0.003 0.000 0.226 100 R C 2.725 179.018 176.300 -0.012 0.000 1.100 100 R CA 0.961 57.053 56.100 -0.013 0.000 0.980 100 R CB -0.413 29.872 30.300 -0.025 0.000 0.875 100 R HN 0.453 nan 8.270 nan 0.000 0.445 101 S N 1.215 116.903 115.700 -0.020 0.000 2.400 101 S HA -0.133 4.339 4.470 0.003 0.000 0.232 101 S C 1.080 175.667 174.600 -0.021 0.000 1.025 101 S CA 1.359 59.544 58.200 -0.024 0.000 0.993 101 S CB -0.221 62.963 63.200 -0.027 0.000 0.808 101 S HN 0.279 nan 8.310 nan 0.000 0.478 102 D N 1.169 121.561 120.400 -0.014 0.000 2.309 102 D HA -0.027 4.614 4.640 0.003 0.000 0.212 102 D C 1.325 177.618 176.300 -0.012 0.000 0.968 102 D CA 0.687 54.680 54.000 -0.012 0.000 0.882 102 D CB -0.145 40.651 40.800 -0.005 0.000 0.918 102 D HN 0.390 nan 8.370 nan 0.000 0.503 103 L N 0.092 121.309 121.223 -0.010 0.000 2.592 103 L HA 0.076 4.418 4.340 0.003 0.000 0.227 103 L C 2.010 178.870 176.870 -0.017 0.000 1.127 103 L CA -0.197 54.639 54.840 -0.007 0.000 0.884 103 L CB 0.015 42.075 42.059 0.002 0.000 1.065 103 L HN -0.008 nan 8.230 nan 0.000 0.457 104 L N 0.046 121.251 121.223 -0.029 0.000 1.990 104 L HA -0.248 4.093 4.340 0.003 0.000 0.213 104 L C 2.360 179.190 176.870 -0.066 0.000 1.072 104 L CA 2.279 57.089 54.840 -0.051 0.000 0.755 104 L CB -0.612 41.409 42.059 -0.063 0.000 0.889 104 L HN 0.153 nan 8.230 nan 0.000 0.432 105 T N -0.774 113.747 114.554 -0.054 0.000 2.732 105 T HA -0.141 4.211 4.350 0.003 0.000 0.261 105 T C 1.920 176.599 174.700 -0.035 0.000 1.040 105 T CA 1.957 64.023 62.100 -0.056 0.000 1.145 105 T CB -0.588 68.255 68.868 -0.041 0.000 0.866 105 T HN 0.414 nan 8.240 nan 0.000 0.427 106 V N 1.531 121.435 119.914 -0.018 0.000 2.295 106 V HA -0.125 3.997 4.120 0.003 0.000 0.246 106 V C 2.022 178.121 176.094 0.007 0.000 1.049 106 V CA 1.693 63.992 62.300 -0.003 0.000 1.024 106 V CB -0.866 30.958 31.823 0.002 0.000 0.648 106 V HN 0.266 nan 8.190 nan 0.000 0.447 107 N N 1.421 120.124 118.700 0.006 0.000 2.331 107 N HA 0.095 4.836 4.740 0.003 0.000 0.180 107 N C 1.920 177.455 175.510 0.042 0.000 1.019 107 N CA 1.648 54.712 53.050 0.024 0.000 0.881 107 N CB -0.555 37.945 38.487 0.021 0.000 0.972 107 N HN 0.636 nan 8.380 nan 0.000 0.435 108 A N 1.314 124.134 122.820 -0.001 0.000 1.940 108 A HA -0.163 4.159 4.320 0.003 0.000 0.219 108 A C 2.140 179.793 177.584 0.115 0.000 1.176 108 A CA 1.445 53.470 52.037 -0.021 0.000 0.631 108 A CB -0.327 18.508 19.000 -0.274 0.000 0.814 108 A HN 0.230 nan 8.150 nan 0.000 0.446 109 K N -0.378 120.059 120.400 0.061 0.000 2.025 109 K HA -0.008 4.314 4.320 0.003 0.000 0.207 109 K C 1.758 178.411 176.600 0.088 0.000 1.049 109 K CA 1.508 57.843 56.287 0.081 0.000 0.933 109 K CB -0.358 32.166 32.500 0.040 0.000 0.714 109 K HN 0.533 nan 8.250 nan 0.000 0.438 110 I N 0.423 121.035 120.570 0.071 0.000 2.127 110 I HA -0.306 3.866 4.170 0.003 0.000 0.241 110 I C 2.168 178.327 176.117 0.071 0.000 1.075 110 I CA 1.199 62.536 61.300 0.061 0.000 1.334 110 I CB -0.347 37.684 38.000 0.052 0.000 1.040 110 I HN -0.052 nan 8.210 nan 0.000 0.405 111 V N 1.029 121.013 119.914 0.117 0.000 2.343 111 V HA -0.208 3.914 4.120 0.003 0.000 0.247 111 V C 2.585 178.724 176.094 0.075 0.000 1.051 111 V CA 2.164 64.552 62.300 0.148 0.000 1.036 111 V CB -1.401 30.556 31.823 0.223 0.000 0.654 111 V HN 0.599 nan 8.190 nan 0.000 0.451 112 G N -0.900 107.966 108.800 0.110 0.000 2.440 112 G HA2 -0.338 3.624 3.960 0.003 0.000 0.218 112 G HA3 -0.338 3.624 3.960 0.003 0.000 0.218 112 G C 1.941 176.760 174.900 -0.135 0.000 1.154 112 G CA 1.403 46.441 45.100 -0.103 0.000 0.767 112 G HN 0.517 nan 8.290 nan 0.000 0.552 113 S N -0.250 115.421 115.700 -0.049 0.000 2.356 113 S HA -0.123 4.348 4.470 0.003 0.000 0.223 113 S C 2.519 177.033 174.600 -0.144 0.000 1.032 113 S CA 1.708 59.863 58.200 -0.075 0.000 1.005 113 S CB -0.411 62.776 63.200 -0.022 0.000 0.867 113 S HN 0.131 nan 8.310 nan 0.000 0.449 114 V N 2.423 122.265 119.914 -0.121 0.000 2.332 114 V HA -0.182 3.940 4.120 0.003 0.000 0.248 114 V C 2.963 178.963 176.094 -0.157 0.000 1.055 114 V CA 1.917 64.124 62.300 -0.156 0.000 1.038 114 V CB -1.508 30.305 31.823 -0.018 0.000 0.651 114 V HN 0.651 nan 8.190 nan 0.000 0.450 115 A N -0.559 122.111 122.820 -0.251 0.000 1.902 115 A HA -0.252 4.070 4.320 0.003 0.000 0.217 115 A C 2.171 179.453 177.584 -0.503 0.000 1.181 115 A CA 1.899 53.516 52.037 -0.700 0.000 0.623 115 A CB -0.489 17.885 19.000 -1.042 0.000 0.818 115 A HN 0.631 nan 8.150 nan 0.000 0.443 116 E N -0.032 119.955 120.200 -0.354 0.000 2.058 116 E HA -0.203 4.149 4.350 0.003 0.000 0.194 116 E C 1.831 178.290 176.600 -0.235 0.000 0.997 116 E CA 1.275 57.512 56.400 -0.272 0.000 0.801 116 E CB -0.232 29.347 29.700 -0.201 0.000 0.746 116 E HN 0.574 nan 8.360 nan 0.000 0.450 117 N N 0.373 118.949 118.700 -0.207 0.000 2.166 117 N HA -0.127 4.615 4.740 0.003 0.000 0.186 117 N C 1.969 177.445 175.510 -0.056 0.000 1.019 117 N CA 0.948 53.930 53.050 -0.114 0.000 0.856 117 N CB -0.085 38.243 38.487 -0.264 0.000 0.993 117 N HN 0.023 nan 8.380 nan 0.000 0.426 118 V N 0.878 120.720 119.914 -0.119 0.000 2.379 118 V HA -0.101 4.021 4.120 0.003 0.000 0.245 118 V C 2.490 178.538 176.094 -0.075 0.000 1.044 118 V CA 1.893 64.168 62.300 -0.041 0.000 1.036 118 V CB -1.093 30.794 31.823 0.106 0.000 0.664 118 V HN 0.311 nan 8.190 nan 0.000 0.453 119 G N -0.246 108.447 108.800 -0.179 0.000 2.442 119 G HA2 -0.323 3.639 3.960 0.003 0.000 0.219 119 G HA3 -0.323 3.639 3.960 0.003 0.000 0.219 119 G C 1.632 176.422 174.900 -0.184 0.000 1.141 119 G CA 1.239 46.226 45.100 -0.189 0.000 0.763 119 G HN 0.513 nan 8.290 nan 0.000 0.554 120 K N -0.936 119.315 120.400 -0.247 0.000 2.007 120 K HA -0.028 4.293 4.320 0.003 0.000 0.206 120 K C 2.168 178.550 176.600 -0.365 0.000 1.047 120 K CA 1.095 57.150 56.287 -0.386 0.000 0.937 120 K CB -0.232 31.896 32.500 -0.619 0.000 0.718 120 K HN 0.365 nan 8.250 nan 0.000 0.438 121 Y N -0.333 119.917 120.300 -0.082 0.000 2.389 121 Y HA 0.080 4.631 4.550 0.002 0.000 0.292 121 Y C 1.122 176.983 175.900 -0.064 0.000 1.117 121 Y CA 0.041 58.099 58.100 -0.070 0.000 1.195 121 Y CB 0.429 38.848 38.460 -0.068 0.000 1.076 121 Y HN 0.281 nan 8.280 nan 0.000 0.548 122 C N -0.890 118.458 119.300 0.079 0.000 3.495 122 C HA 0.457 4.919 4.460 0.003 0.000 0.201 122 C C -1.790 173.209 174.990 0.016 0.000 1.408 122 C CA -2.188 56.853 59.018 0.039 0.000 1.367 122 C CB 0.191 27.950 27.740 0.031 0.000 1.845 122 C HN 0.135 nan 8.230 nan 0.000 0.500 123 P HA -0.053 nan 4.420 nan 0.000 0.233 123 P C 0.573 177.882 177.300 0.014 0.000 1.167 123 P CA 1.255 64.347 63.100 -0.014 0.000 0.770 123 P CB -0.003 31.674 31.700 -0.040 0.000 0.837 124 N N -0.389 118.330 118.700 0.031 0.000 2.270 124 N HA 0.210 4.952 4.740 0.003 0.000 0.198 124 N C 0.422 175.984 175.510 0.086 0.000 1.117 124 N CA -0.354 52.731 53.050 0.058 0.000 0.845 124 N CB 0.150 38.672 38.487 0.058 0.000 0.980 124 N HN 0.092 nan 8.380 nan 0.000 0.486 125 A N 0.692 123.550 122.820 0.063 0.000 2.340 125 A HA 0.290 4.611 4.320 0.003 0.000 0.268 125 A C -0.611 176.994 177.584 0.034 0.000 1.100 125 A CA -0.380 51.690 52.037 0.055 0.000 0.803 125 A CB 0.084 19.098 19.000 0.023 0.000 1.043 125 A HN 0.259 nan 8.150 nan 0.000 0.488 126 F N 3.340 123.128 119.950 -0.270 0.000 2.471 126 F HA 0.443 4.972 4.527 0.004 0.000 0.365 126 F C -0.133 175.483 175.800 -0.307 0.000 1.095 126 F CA -0.217 57.514 58.000 -0.448 0.000 1.174 126 F CB 0.595 38.846 39.000 -1.249 0.000 1.105 126 F HN 0.263 nan 8.300 nan 0.000 0.535 127 V N 8.239 127.718 119.914 -0.724 0.000 2.398 127 V HA 0.370 4.491 4.120 0.003 0.000 0.286 127 V C 0.086 175.675 176.094 -0.841 0.000 1.026 127 V CA -0.753 61.156 62.300 -0.652 0.000 0.868 127 V CB 1.470 32.965 31.823 -0.546 0.000 0.982 127 V HN 0.539 nan 8.190 nan 0.000 0.443 128 I N 4.399 124.597 120.570 -0.621 0.000 2.382 128 I HA 0.344 4.515 4.170 0.003 0.000 0.285 128 I C -0.114 175.769 176.117 -0.391 0.000 1.007 128 I CA -0.138 60.881 61.300 -0.469 0.000 1.142 128 I CB 1.438 39.265 38.000 -0.289 0.000 1.289 128 I HN 0.632 nan 8.210 nan 0.000 0.453 129 C N 7.113 126.176 119.300 -0.395 0.000 2.388 129 C HA 0.513 4.975 4.460 0.003 0.000 0.362 129 C C 1.380 176.241 174.990 -0.215 0.000 1.266 129 C CA -0.225 58.585 59.018 -0.347 0.000 2.028 129 C CB -0.128 27.377 27.740 -0.391 0.000 2.440 129 C HN 0.862 nan 8.230 nan 0.000 0.547 130 I N 2.496 122.971 120.570 -0.158 0.000 3.718 130 I HA 0.043 4.214 4.170 0.003 0.000 0.297 130 I C 1.151 177.229 176.117 -0.065 0.000 1.220 130 I CA 0.302 61.539 61.300 -0.104 0.000 1.381 130 I CB -0.517 37.442 38.000 -0.070 0.000 1.238 130 I HN 0.606 nan 8.210 nan 0.000 0.448 131 T N 3.131 117.654 114.554 -0.052 0.000 2.867 131 T HA -0.067 4.285 4.350 0.003 0.000 0.290 131 T C 0.028 174.729 174.700 0.002 0.000 1.025 131 T CA 0.536 62.627 62.100 -0.015 0.000 1.146 131 T CB -0.360 68.505 68.868 -0.005 0.000 1.024 131 T HN 0.229 nan 8.240 nan 0.000 0.519 132 N N 3.710 122.425 118.700 0.026 0.000 2.508 132 N HA 0.291 5.033 4.740 0.003 0.000 0.285 132 N C -2.480 173.044 175.510 0.024 0.000 1.144 132 N CA -1.843 51.232 53.050 0.042 0.000 0.978 132 N CB 0.779 39.302 38.487 0.060 0.000 1.180 132 N HN 0.366 nan 8.380 nan 0.000 0.484 133 P HA -0.072 nan 4.420 nan 0.000 0.269 133 P C 0.811 178.134 177.300 0.037 0.000 1.252 133 P CA -0.006 63.109 63.100 0.026 0.000 0.780 133 P CB 0.594 32.293 31.700 -0.000 0.000 0.829 134 L N 4.320 125.587 121.223 0.072 0.000 1.991 134 L HA -0.227 4.115 4.340 0.003 0.000 0.221 134 L C 1.369 178.244 176.870 0.007 0.000 1.079 134 L CA 2.373 57.232 54.840 0.032 0.000 0.778 134 L CB -0.950 41.125 42.059 0.028 0.000 0.893 134 L HN 0.332 nan 8.230 nan 0.000 0.437 135 D N -0.289 120.138 120.400 0.045 0.000 2.144 135 D HA -0.133 4.509 4.640 0.003 0.000 0.200 135 D C 2.087 178.435 176.300 0.081 0.000 0.978 135 D CA 1.386 55.429 54.000 0.071 0.000 0.833 135 D CB 0.185 41.039 40.800 0.089 0.000 0.961 135 D HN 0.516 nan 8.370 nan 0.000 0.470 136 A N 1.316 124.165 122.820 0.048 0.000 1.897 136 A HA -0.126 4.195 4.320 0.003 0.000 0.215 136 A C 2.222 179.873 177.584 0.111 0.000 1.181 136 A CA 1.049 53.116 52.037 0.051 0.000 0.620 136 A CB -0.308 18.685 19.000 -0.012 0.000 0.821 136 A HN 0.040 nan 8.150 nan 0.000 0.443 137 M N 0.351 119.990 119.600 0.065 0.000 2.117 137 M HA -0.128 4.354 4.480 0.003 0.000 0.262 137 M C 2.250 178.577 176.300 0.045 0.000 1.065 137 M CA 1.827 57.182 55.300 0.092 0.000 1.114 137 M CB -1.475 31.151 32.600 0.044 0.000 1.361 137 M HN 0.425 nan 8.290 nan 0.000 0.408 138 V N -2.144 117.689 119.914 -0.135 0.000 2.427 138 V HA -0.268 3.854 4.120 0.003 0.000 0.248 138 V C 2.308 178.055 176.094 -0.577 0.000 1.051 138 V CA 1.518 63.554 62.300 -0.439 0.000 1.048 138 V CB -1.812 29.509 31.823 -0.837 0.000 0.666 138 V HN 0.327 nan 8.190 nan 0.000 0.456 139 Y N 0.359 120.389 120.300 -0.449 0.000 2.097 139 Y HA -0.311 4.241 4.550 0.003 0.000 0.282 139 Y C 2.634 178.585 175.900 0.085 0.000 1.152 139 Y CA 2.329 60.417 58.100 -0.019 0.000 1.136 139 Y CB -0.537 38.073 38.460 0.249 0.000 0.975 139 Y HN 0.224 nan 8.280 nan 0.000 0.498 140 Y N -0.126 120.306 120.300 0.220 0.000 2.165 140 Y HA -0.322 4.230 4.550 0.003 0.000 0.286 140 Y C 2.277 178.161 175.900 -0.027 0.000 1.155 140 Y CA 1.681 59.848 58.100 0.111 0.000 1.164 140 Y CB -1.136 37.388 38.460 0.107 0.000 0.978 140 Y HN 0.347 nan 8.280 nan 0.000 0.513 141 F N 0.792 120.647 119.950 -0.159 0.000 2.126 141 F HA -0.206 4.322 4.527 0.002 0.000 0.299 141 F C 2.520 178.147 175.800 -0.288 0.000 1.096 141 F CA 2.290 60.133 58.000 -0.260 0.000 1.255 141 F CB -0.436 38.425 39.000 -0.232 0.000 0.997 141 F HN -0.049 nan 8.300 nan 0.000 0.479 142 K N -0.132 120.204 120.400 -0.107 0.000 2.057 142 K HA -0.209 4.112 4.320 0.003 0.000 0.206 142 K C 2.052 178.472 176.600 -0.301 0.000 1.050 142 K CA 1.665 57.862 56.287 -0.149 0.000 0.935 142 K CB -0.151 32.319 32.500 -0.050 0.000 0.715 142 K HN 0.110 nan 8.250 nan 0.000 0.439 143 E N 0.951 120.941 120.200 -0.350 0.000 2.051 143 E HA -0.126 4.226 4.350 0.003 0.000 0.192 143 E C 1.835 178.222 176.600 -0.356 0.000 0.991 143 E CA 1.315 57.519 56.400 -0.326 0.000 0.799 143 E CB 0.099 29.646 29.700 -0.256 0.000 0.748 143 E HN 0.168 nan 8.360 nan 0.000 0.449 144 K N -0.031 120.064 120.400 -0.510 0.000 2.155 144 K HA 0.004 4.326 4.320 0.003 0.000 0.203 144 K C 2.175 178.464 176.600 -0.519 0.000 1.052 144 K CA 1.262 57.219 56.287 -0.551 0.000 0.948 144 K CB -0.060 31.982 32.500 -0.763 0.000 0.728 144 K HN 0.184 nan 8.250 nan 0.000 0.448 145 S N -0.776 114.541 115.700 -0.639 0.000 2.458 145 S HA 0.074 4.545 4.470 0.003 0.000 0.223 145 S C 1.615 176.007 174.600 -0.345 0.000 1.019 145 S CA 0.728 58.571 58.200 -0.595 0.000 0.937 145 S CB 0.102 62.734 63.200 -0.946 0.000 0.788 145 S HN 0.376 nan 8.310 nan 0.000 0.511 146 G N 1.224 109.851 108.800 -0.289 0.000 2.168 146 G HA2 -0.262 3.700 3.960 0.003 0.000 0.263 146 G HA3 -0.262 3.700 3.960 0.003 0.000 0.263 146 G C 0.057 174.873 174.900 -0.140 0.000 0.977 146 G CA 0.335 45.319 45.100 -0.194 0.000 0.659 146 G HN 0.597 nan 8.290 nan 0.000 0.533 147 I N 2.318 122.811 120.570 -0.128 0.000 2.588 147 I HA 0.210 4.382 4.170 0.003 0.000 0.283 147 I C -1.296 174.803 176.117 -0.031 0.000 1.119 147 I CA -1.823 59.451 61.300 -0.043 0.000 1.419 147 I CB 0.783 38.803 38.000 0.034 0.000 1.394 147 I HN -0.074 nan 8.210 nan 0.000 0.562 148 P HA -0.030 nan 4.420 nan 0.000 0.268 148 P C 0.233 177.540 177.300 0.012 0.000 1.208 148 P CA -0.074 63.020 63.100 -0.010 0.000 0.777 148 P CB 0.656 32.370 31.700 0.023 0.000 0.875 149 A N 3.209 126.012 122.820 -0.028 0.000 1.986 149 A HA -0.229 4.093 4.320 0.003 0.000 0.220 149 A C 1.692 179.340 177.584 0.107 0.000 1.171 149 A CA 1.929 53.962 52.037 -0.007 0.000 0.640 149 A CB -1.210 17.762 19.000 -0.047 0.000 0.811 149 A HN 0.750 nan 8.150 nan 0.000 0.451 150 N N -1.378 117.393 118.700 0.118 0.000 2.515 150 N HA -0.062 4.680 4.740 0.003 0.000 0.185 150 N C 0.513 176.181 175.510 0.265 0.000 1.109 150 N CA 0.679 53.833 53.050 0.172 0.000 0.903 150 N CB -0.017 38.553 38.487 0.138 0.000 0.969 150 N HN 0.256 nan 8.380 nan 0.000 0.450 151 K N 0.646 121.179 120.400 0.221 0.000 2.387 151 K HA 0.284 4.606 4.320 0.003 0.000 0.203 151 K C -0.360 176.255 176.600 0.025 0.000 1.030 151 K CA -0.128 56.317 56.287 0.264 0.000 1.099 151 K CB 1.442 34.050 32.500 0.179 0.000 0.863 151 K HN 0.029 nan 8.250 nan 0.000 0.529 152 V N 1.564 121.493 119.914 0.025 0.000 2.686 152 V HA 0.428 4.550 4.120 0.003 0.000 0.306 152 V C -0.112 176.006 176.094 0.040 0.000 1.065 152 V CA -1.161 61.086 62.300 -0.087 0.000 0.894 152 V CB 1.894 33.765 31.823 0.081 0.000 1.004 152 V HN 0.379 nan 8.190 nan 0.000 0.424 153 C N 1.554 120.758 119.300 -0.159 0.000 3.332 153 C HA 1.023 5.485 4.460 0.003 0.000 0.329 153 C C 0.204 175.111 174.990 -0.138 0.000 1.434 153 C CA -0.344 58.690 59.018 0.027 0.000 1.314 153 C CB 1.402 29.197 27.740 0.091 0.000 1.664 153 C HN 1.224 nan 8.230 nan 0.000 0.457 154 G N 0.992 109.763 108.800 -0.048 0.000 2.452 154 G HA2 0.588 4.549 3.960 0.003 0.000 0.324 154 G HA3 0.588 4.549 3.960 0.003 0.000 0.324 154 G C -0.688 174.161 174.900 -0.086 0.000 1.214 154 G CA -0.474 44.557 45.100 -0.116 0.000 0.947 154 G HN 0.930 nan 8.290 nan 0.000 0.478 155 M N 2.784 122.307 119.600 -0.127 0.000 2.143 155 M HA 0.310 4.792 4.480 0.003 0.000 0.348 155 M C 0.609 176.770 176.300 -0.232 0.000 1.375 155 M CA 0.061 55.286 55.300 -0.125 0.000 1.124 155 M CB 0.469 33.006 32.600 -0.106 0.000 1.669 155 M HN 0.696 nan 8.290 nan 0.000 0.469 156 S N 3.138 118.709 115.700 -0.215 0.000 4.772 156 S HA 0.183 4.655 4.470 0.003 0.000 0.177 156 S C 1.515 176.040 174.600 -0.124 0.000 1.117 156 S CA 0.251 58.219 58.200 -0.387 0.000 1.250 156 S CB -0.599 62.408 63.200 -0.321 0.000 1.749 156 S HN 0.608 nan 8.310 nan 0.000 0.589 157 G N 2.115 110.900 108.800 -0.025 0.000 2.442 157 G HA2 -0.101 3.861 3.960 0.003 0.000 0.219 157 G HA3 -0.101 3.861 3.960 0.003 0.000 0.219 157 G C 1.352 176.279 174.900 0.045 0.000 1.141 157 G CA 1.437 46.557 45.100 0.035 0.000 0.763 157 G HN 0.487 nan 8.290 nan 0.000 0.554 158 V N 0.636 120.568 119.914 0.030 0.000 2.343 158 V HA -0.139 3.983 4.120 0.003 0.000 0.247 158 V C 2.650 178.772 176.094 0.046 0.000 1.051 158 V CA 1.709 64.034 62.300 0.042 0.000 1.036 158 V CB -0.421 31.425 31.823 0.038 0.000 0.654 158 V HN 0.395 nan 8.190 nan 0.000 0.451 159 L N 0.345 121.585 121.223 0.029 0.000 2.027 159 L HA -0.113 4.229 4.340 0.003 0.000 0.206 159 L C 2.098 179.017 176.870 0.083 0.000 1.074 159 L CA 2.045 56.914 54.840 0.049 0.000 0.745 159 L CB -0.943 41.137 42.059 0.034 0.000 0.898 159 L HN 0.279 nan 8.230 nan 0.000 0.433 160 D N -0.628 119.829 120.400 0.096 0.000 2.144 160 D HA -0.137 4.505 4.640 0.003 0.000 0.199 160 D C 2.213 178.587 176.300 0.124 0.000 0.984 160 D CA 1.540 55.603 54.000 0.105 0.000 0.834 160 D CB -0.088 40.771 40.800 0.099 0.000 0.955 160 D HN 0.389 nan 8.370 nan 0.000 0.465 161 S N 0.804 116.582 115.700 0.130 0.000 2.382 161 S HA -0.118 4.354 4.470 0.003 0.000 0.228 161 S C 2.149 176.846 174.600 0.160 0.000 1.027 161 S CA 1.031 59.341 58.200 0.183 0.000 0.991 161 S CB -0.170 63.112 63.200 0.137 0.000 0.823 161 S HN 0.369 nan 8.310 nan 0.000 0.469 162 A N 1.957 124.841 122.820 0.106 0.000 1.933 162 A HA -0.087 4.235 4.320 0.003 0.000 0.218 162 A C 2.181 179.816 177.584 0.085 0.000 1.175 162 A CA 1.224 53.306 52.037 0.076 0.000 0.628 162 A CB -0.416 18.618 19.000 0.058 0.000 0.814 162 A HN 0.406 nan 8.150 nan 0.000 0.444 163 R N -1.995 118.572 120.500 0.111 0.000 2.075 163 R HA -0.064 4.277 4.340 0.003 0.000 0.232 163 R C 1.991 178.398 176.300 0.178 0.000 1.126 163 R CA 1.377 57.546 56.100 0.115 0.000 0.963 163 R CB -0.460 29.901 30.300 0.101 0.000 0.858 163 R HN 0.527 nan 8.270 nan 0.000 0.435 164 F N 2.057 122.014 119.950 0.012 0.000 2.069 164 F HA -0.173 4.355 4.527 0.003 0.000 0.298 164 F C 2.071 177.867 175.800 -0.006 0.000 1.113 164 F CA 1.545 59.548 58.000 0.006 0.000 1.214 164 F CB -0.359 38.647 39.000 0.010 0.000 0.978 164 F HN -0.171 nan 8.300 nan 0.000 0.474 165 R N -0.888 119.599 120.500 -0.022 0.000 2.091 165 R HA -0.235 4.107 4.340 0.003 0.000 0.238 165 R C 2.531 178.782 176.300 -0.082 0.000 1.136 165 R CA 1.652 57.673 56.100 -0.132 0.000 0.959 165 R CB -1.405 28.853 30.300 -0.070 0.000 0.856 165 R HN 0.462 nan 8.270 nan 0.000 0.437 166 C N 1.233 120.525 119.300 -0.013 0.000 2.432 166 C HA -0.059 4.403 4.460 0.003 0.000 0.277 166 C C 2.221 177.205 174.990 -0.009 0.000 1.249 166 C CA 0.869 59.882 59.018 -0.008 0.000 1.725 166 C CB -0.967 26.783 27.740 0.017 0.000 2.028 166 C HN 0.471 nan 8.230 nan 0.000 0.477 167 N N 0.810 119.525 118.700 0.024 0.000 2.106 167 N HA -0.061 4.681 4.740 0.003 0.000 0.188 167 N C 1.609 177.112 175.510 -0.011 0.000 1.029 167 N CA 1.076 54.149 53.050 0.038 0.000 0.848 167 N CB -0.604 37.951 38.487 0.113 0.000 1.007 167 N HN 0.318 nan 8.380 nan 0.000 0.423 168 L N 1.599 122.776 121.223 -0.077 0.000 1.990 168 L HA -0.170 4.172 4.340 0.003 0.000 0.213 168 L C 2.635 179.415 176.870 -0.151 0.000 1.072 168 L CA 1.698 56.439 54.840 -0.165 0.000 0.755 168 L CB -1.758 40.097 42.059 -0.340 0.000 0.889 168 L HN 0.267 nan 8.230 nan 0.000 0.432 169 S N -1.070 114.547 115.700 -0.139 0.000 2.399 169 S HA -0.192 4.279 4.470 0.003 0.000 0.231 169 S C 2.127 176.680 174.600 -0.077 0.000 1.022 169 S CA 0.658 58.787 58.200 -0.118 0.000 0.983 169 S CB -0.248 62.895 63.200 -0.095 0.000 0.803 169 S HN 0.317 nan 8.310 nan 0.000 0.480 170 R N 1.476 121.944 120.500 -0.053 0.000 2.092 170 R HA 0.167 4.509 4.340 0.003 0.000 0.231 170 R C 2.743 179.026 176.300 -0.029 0.000 1.119 170 R CA 1.331 57.412 56.100 -0.031 0.000 0.970 170 R CB -1.464 28.828 30.300 -0.015 0.000 0.864 170 R HN 0.616 nan 8.270 nan 0.000 0.440 171 A N 0.912 123.710 122.820 -0.037 0.000 1.902 171 A HA -0.080 4.242 4.320 0.003 0.000 0.217 171 A C 2.165 179.726 177.584 -0.039 0.000 1.181 171 A CA 1.091 53.109 52.037 -0.031 0.000 0.623 171 A CB -0.410 18.569 19.000 -0.034 0.000 0.818 171 A HN 0.215 nan 8.150 nan 0.000 0.443 172 L N -1.179 119.999 121.223 -0.075 0.000 2.591 172 L HA 0.196 4.538 4.340 0.003 0.000 0.228 172 L C 1.600 178.452 176.870 -0.030 0.000 1.133 172 L CA 0.439 55.234 54.840 -0.074 0.000 0.880 172 L CB -0.214 41.721 42.059 -0.206 0.000 1.033 172 L HN 0.580 nan 8.230 nan 0.000 0.450 173 G N 1.170 109.952 108.800 -0.029 0.000 2.179 173 G HA2 -0.254 3.708 3.960 0.003 0.000 0.257 173 G HA3 -0.254 3.708 3.960 0.003 0.000 0.257 173 G C 0.215 175.106 174.900 -0.016 0.000 1.010 173 G CA 0.444 45.536 45.100 -0.013 0.000 0.736 173 G HN 0.307 nan 8.290 nan 0.000 0.513 174 V N -3.786 116.104 119.914 -0.039 0.000 3.096 174 V HA 0.809 4.931 4.120 0.003 0.000 0.319 174 V C 0.797 176.866 176.094 -0.042 0.000 1.103 174 V CA -1.384 60.894 62.300 -0.037 0.000 1.016 174 V CB 1.630 33.421 31.823 -0.053 0.000 1.090 174 V HN 0.338 nan 8.190 nan 0.000 0.449 175 K N 2.480 122.861 120.400 -0.032 0.000 2.472 175 K HA 0.196 4.518 4.320 0.003 0.000 0.280 175 K C -1.736 174.837 176.600 -0.046 0.000 1.028 175 K CA -0.807 55.461 56.287 -0.032 0.000 1.045 175 K CB 0.986 33.474 32.500 -0.021 0.000 0.902 175 K HN 0.585 nan 8.250 nan 0.000 0.478 176 P HA -0.210 nan 4.420 nan 0.000 0.216 176 P C 0.915 178.185 177.300 -0.050 0.000 1.153 176 P CA 1.357 64.426 63.100 -0.053 0.000 0.858 176 P CB 0.145 31.823 31.700 -0.037 0.000 0.789 177 S N -1.624 114.056 115.700 -0.034 0.000 2.507 177 S HA -0.110 4.361 4.470 0.003 0.000 0.235 177 S C 1.485 176.067 174.600 -0.030 0.000 0.988 177 S CA 0.975 59.159 58.200 -0.026 0.000 0.944 177 S CB -1.053 62.138 63.200 -0.014 0.000 0.762 177 S HN 0.055 nan 8.310 nan 0.000 0.526 178 D N 1.388 121.765 120.400 -0.038 0.000 2.348 178 D HA 0.091 4.733 4.640 0.003 0.000 0.216 178 D C 0.086 176.348 176.300 -0.064 0.000 0.970 178 D CA 0.339 54.316 54.000 -0.039 0.000 0.889 178 D CB 0.017 40.798 40.800 -0.032 0.000 0.912 178 D HN 0.312 nan 8.370 nan 0.000 0.524 179 V N 0.970 120.830 119.914 -0.089 0.000 2.385 179 V HA 0.176 4.298 4.120 0.003 0.000 0.269 179 V C 0.465 176.500 176.094 -0.098 0.000 1.043 179 V CA -0.506 61.716 62.300 -0.130 0.000 0.906 179 V CB 1.402 33.112 31.823 -0.188 0.000 0.995 179 V HN -0.111 nan 8.190 nan 0.000 0.467 180 S N 3.846 119.494 115.700 -0.085 0.000 2.442 180 S HA 0.827 5.299 4.470 0.003 0.000 0.297 180 S C -0.193 174.364 174.600 -0.072 0.000 1.131 180 S CA 0.085 58.254 58.200 -0.051 0.000 1.092 180 S CB 0.807 63.995 63.200 -0.020 0.000 0.998 180 S HN 1.262 nan 8.310 nan 0.000 0.478 181 A N 4.810 127.608 122.820 -0.037 0.000 2.547 181 A HA 0.558 4.880 4.320 0.003 0.000 0.300 181 A C -0.848 176.829 177.584 0.156 0.000 1.061 181 A CA -0.805 51.227 52.037 -0.009 0.000 0.808 181 A CB 0.476 19.281 19.000 -0.325 0.000 1.304 181 A HN 1.011 nan 8.150 nan 0.000 0.393 182 I N -0.532 120.177 120.570 0.231 0.000 2.846 182 I HA 0.939 5.111 4.170 0.003 0.000 0.307 182 I C -1.045 175.201 176.117 0.216 0.000 1.053 182 I CA -1.302 60.123 61.300 0.208 0.000 1.050 182 I CB 2.240 40.315 38.000 0.125 0.000 1.239 182 I HN 0.248 nan 8.210 nan 0.000 0.439 183 V N 5.063 125.052 119.914 0.125 0.000 2.444 183 V HA 0.533 4.655 4.120 0.003 0.000 0.294 183 V C 0.207 176.326 176.094 0.041 0.000 1.022 183 V CA -0.524 61.790 62.300 0.023 0.000 0.850 183 V CB 1.475 33.280 31.823 -0.031 0.000 0.992 183 V HN 0.709 nan 8.190 nan 0.000 0.426 184 V N 2.248 122.189 119.914 0.044 0.000 3.166 184 V HA 1.151 5.273 4.120 0.003 0.000 0.317 184 V C 0.408 176.558 176.094 0.094 0.000 1.136 184 V CA 0.182 62.529 62.300 0.078 0.000 1.035 184 V CB 1.270 33.148 31.823 0.091 0.000 1.110 184 V HN 1.750 nan 8.190 nan 0.000 0.450 185 G N 0.381 109.251 108.800 0.116 0.000 2.472 185 G HA2 0.346 4.308 3.960 0.003 0.000 0.205 185 G HA3 0.346 4.308 3.960 0.003 0.000 0.205 185 G C 0.169 175.035 174.900 -0.056 0.000 1.270 185 G CA -0.092 44.988 45.100 -0.034 0.000 0.974 185 G HN 2.089 nan 8.290 nan 0.000 0.542 186 G N -1.198 107.538 108.800 -0.106 0.000 2.476 186 G HA2 0.515 4.476 3.960 0.003 0.000 0.269 186 G HA3 0.515 4.476 3.960 0.003 0.000 0.269 186 G C -0.145 174.757 174.900 0.004 0.000 1.195 186 G CA 0.428 45.500 45.100 -0.046 0.000 0.843 186 G HN 1.229 nan 8.290 nan 0.000 0.545 187 H N 0.437 119.470 119.070 -0.061 0.000 3.118 187 H HA 0.510 5.068 4.556 0.003 0.000 0.266 187 H C 0.675 175.955 175.328 -0.080 0.000 1.465 187 H CA 0.776 56.787 56.048 -0.062 0.000 1.460 187 H CB -0.285 29.454 29.762 -0.037 0.000 1.661 187 H HN 0.751 nan 8.280 nan 0.000 0.516 188 G N 2.523 111.144 108.800 -0.299 0.000 2.428 188 G HA2 -0.030 3.932 3.960 0.003 0.000 0.305 188 G HA3 -0.030 3.932 3.960 0.003 0.000 0.305 188 G C -0.102 174.595 174.900 -0.339 0.000 1.260 188 G CA -0.441 44.475 45.100 -0.306 0.000 0.853 188 G HN 0.312 nan 8.290 nan 0.000 0.480 189 D N 0.092 120.300 120.400 -0.320 0.000 2.221 189 D HA -0.040 4.602 4.640 0.003 0.000 0.204 189 D C 1.528 177.607 176.300 -0.369 0.000 0.982 189 D CA 1.227 54.945 54.000 -0.470 0.000 0.857 189 D CB 0.264 40.946 40.800 -0.197 0.000 0.934 189 D HN 0.582 nan 8.370 nan 0.000 0.475 190 E N 0.026 120.091 120.200 -0.226 0.000 2.437 190 E HA 0.097 4.448 4.350 0.003 0.000 0.195 190 E C 0.436 176.946 176.600 -0.151 0.000 1.029 190 E CA -0.324 55.982 56.400 -0.158 0.000 0.948 190 E CB 0.047 29.680 29.700 -0.112 0.000 1.082 190 E HN 0.413 nan 8.360 nan 0.000 0.456 191 M N -0.138 119.350 119.600 -0.186 0.000 2.245 191 M HA 0.222 4.704 4.480 0.003 0.000 0.344 191 M C -0.403 175.818 176.300 -0.131 0.000 1.170 191 M CA 0.271 55.488 55.300 -0.139 0.000 1.135 191 M CB 0.454 32.968 32.600 -0.142 0.000 1.574 191 M HN -0.191 nan 8.290 nan 0.000 0.452 192 I N 4.569 125.093 120.570 -0.077 0.000 2.337 192 I HA 0.393 4.565 4.170 0.003 0.000 0.285 192 I C -2.304 173.742 176.117 -0.118 0.000 1.041 192 I CA -1.831 59.429 61.300 -0.067 0.000 1.199 192 I CB 0.953 38.974 38.000 0.035 0.000 1.370 192 I HN 0.507 nan 8.210 nan 0.000 0.470 193 P HA 0.151 nan 4.420 nan 0.000 0.271 193 P C -0.354 176.878 177.300 -0.113 0.000 1.233 193 P CA -0.139 62.677 63.100 -0.472 0.000 0.764 193 P CB 0.451 31.375 31.700 -1.294 0.000 0.825 194 L N 3.561 124.837 121.223 0.088 0.000 2.384 194 L HA 0.070 4.412 4.340 0.003 0.000 0.258 194 L C 1.722 178.742 176.870 0.250 0.000 1.266 194 L CA -0.057 54.874 54.840 0.151 0.000 1.162 194 L CB -0.780 41.355 42.059 0.127 0.000 1.375 194 L HN 0.458 nan 8.230 nan 0.000 0.420 195 T N -3.758 110.954 114.554 0.263 0.000 2.849 195 T HA -0.199 4.153 4.350 0.003 0.000 0.270 195 T C 1.964 176.761 174.700 0.163 0.000 1.066 195 T CA 1.390 63.657 62.100 0.279 0.000 1.130 195 T CB -0.181 68.842 68.868 0.258 0.000 0.864 195 T HN 0.619 nan 8.240 nan 0.000 0.481 196 S N 2.492 118.271 115.700 0.132 0.000 2.383 196 S HA -0.115 4.356 4.470 0.003 0.000 0.229 196 S C 2.105 176.755 174.600 0.083 0.000 1.030 196 S CA 1.152 59.411 58.200 0.098 0.000 1.002 196 S CB -0.785 62.462 63.200 0.079 0.000 0.829 196 S HN 0.796 nan 8.310 nan 0.000 0.467 197 S N 0.221 115.973 115.700 0.087 0.000 2.568 197 S HA 0.391 4.862 4.470 0.003 0.000 0.232 197 S C 0.199 174.831 174.600 0.053 0.000 0.975 197 S CA -0.624 57.616 58.200 0.067 0.000 0.949 197 S CB -0.213 63.027 63.200 0.065 0.000 0.829 197 S HN 0.226 nan 8.310 nan 0.000 0.479 198 V N 3.793 123.735 119.914 0.047 0.000 2.585 198 V HA 0.384 4.506 4.120 0.003 0.000 0.296 198 V C 0.816 176.894 176.094 -0.027 0.000 1.035 198 V CA 0.473 62.757 62.300 -0.026 0.000 1.084 198 V CB 0.523 32.285 31.823 -0.101 0.000 0.953 198 V HN 0.734 nan 8.190 nan 0.000 0.483 199 T N 3.202 117.727 114.554 -0.049 0.000 2.916 199 T HA 0.751 5.102 4.350 0.003 0.000 0.292 199 T C -0.951 173.702 174.700 -0.079 0.000 1.055 199 T CA -0.824 61.263 62.100 -0.022 0.000 1.009 199 T CB 2.023 70.900 68.868 0.014 0.000 1.118 199 T HN 0.263 nan 8.240 nan 0.000 0.497 200 I N 1.684 122.226 120.570 -0.048 0.000 2.493 200 I HA 0.483 4.655 4.170 0.003 0.000 0.279 200 I C 1.183 177.322 176.117 0.036 0.000 1.045 200 I CA -0.235 61.000 61.300 -0.109 0.000 1.106 200 I CB 0.183 37.940 38.000 -0.404 0.000 1.216 200 I HN 1.257 nan 8.210 nan 0.000 0.459 201 G N 4.401 113.209 108.800 0.014 0.000 2.273 201 G HA2 -0.085 3.877 3.960 0.003 0.000 0.280 201 G HA3 -0.085 3.877 3.960 0.003 0.000 0.280 201 G C 1.025 175.959 174.900 0.055 0.000 1.047 201 G CA 0.709 45.833 45.100 0.040 0.000 0.869 201 G HN 1.637 nan 8.290 nan 0.000 0.502 202 G N -1.852 106.975 108.800 0.046 0.000 2.175 202 G HA2 -0.217 3.745 3.960 0.003 0.000 0.244 202 G HA3 -0.217 3.745 3.960 0.003 0.000 0.244 202 G C 0.295 175.235 174.900 0.067 0.000 0.982 202 G CA 0.390 45.517 45.100 0.045 0.000 0.641 202 G HN 1.411 nan 8.290 nan 0.000 0.527 203 I N 1.574 122.215 120.570 0.118 0.000 2.339 203 I HA 0.414 4.586 4.170 0.003 0.000 0.290 203 I C 0.515 176.755 176.117 0.204 0.000 0.994 203 I CA -1.334 60.065 61.300 0.166 0.000 1.191 203 I CB 1.382 39.518 38.000 0.225 0.000 1.343 203 I HN -0.121 nan 8.210 nan 0.000 0.458 204 L N 5.799 127.103 121.223 0.135 0.000 2.615 204 L HA -0.143 4.198 4.340 0.003 0.000 0.284 204 L C 1.120 178.114 176.870 0.207 0.000 1.237 204 L CA 0.585 55.499 54.840 0.124 0.000 0.905 204 L CB -0.117 41.993 42.059 0.085 0.000 1.149 204 L HN 0.618 nan 8.230 nan 0.000 0.499 205 L N 3.470 124.772 121.223 0.132 0.000 2.081 205 L HA -0.222 4.119 4.340 0.003 0.000 0.212 205 L C 2.416 179.396 176.870 0.185 0.000 1.080 205 L CA 2.133 57.044 54.840 0.119 0.000 0.754 205 L CB -0.594 41.464 42.059 -0.002 0.000 0.893 205 L HN 0.924 nan 8.230 nan 0.000 0.433 206 S N -1.433 114.345 115.700 0.130 0.000 2.400 206 S HA -0.201 4.271 4.470 0.003 0.000 0.232 206 S C 1.624 176.277 174.600 0.088 0.000 1.025 206 S CA 1.171 59.431 58.200 0.099 0.000 0.993 206 S CB -0.918 62.336 63.200 0.090 0.000 0.808 206 S HN 0.544 nan 8.310 nan 0.000 0.478 207 D N 1.077 121.533 120.400 0.094 0.000 2.218 207 D HA 0.002 4.643 4.640 0.003 0.000 0.204 207 D C 1.282 177.534 176.300 -0.081 0.000 0.976 207 D CA 0.852 54.844 54.000 -0.014 0.000 0.853 207 D CB -0.486 40.266 40.800 -0.080 0.000 0.939 207 D HN 0.499 nan 8.370 nan 0.000 0.481 208 F N 0.165 120.096 119.950 -0.032 0.000 2.293 208 F HA -0.074 4.455 4.527 0.003 0.000 0.297 208 F C 2.359 178.126 175.800 -0.054 0.000 1.089 208 F CA 0.373 58.350 58.000 -0.040 0.000 1.377 208 F CB -0.407 38.566 39.000 -0.044 0.000 1.051 208 F HN -0.148 nan 8.300 nan 0.000 0.511 209 V N -0.089 119.883 119.914 0.098 0.000 2.307 209 V HA -0.237 3.884 4.120 0.003 0.000 0.245 209 V C 2.093 178.178 176.094 -0.014 0.000 1.045 209 V CA 1.823 64.110 62.300 -0.021 0.000 1.024 209 V CB -0.739 30.992 31.823 -0.154 0.000 0.651 209 V HN 0.285 nan 8.190 nan 0.000 0.449 210 E N 0.077 120.276 120.200 -0.003 0.000 2.130 210 E HA -0.256 4.096 4.350 0.003 0.000 0.196 210 E C 2.080 178.667 176.600 -0.022 0.000 0.998 210 E CA 1.190 57.586 56.400 -0.007 0.000 0.806 210 E CB -0.163 29.531 29.700 -0.009 0.000 0.738 210 E HN 0.570 nan 8.360 nan 0.000 0.459 211 Q N -0.650 119.124 119.800 -0.042 0.000 2.403 211 Q HA 0.038 4.380 4.340 0.003 0.000 0.203 211 Q C 1.087 177.074 176.000 -0.021 0.000 0.932 211 Q CA 0.688 56.459 55.803 -0.053 0.000 0.945 211 Q CB 0.946 29.614 28.738 -0.116 0.000 1.045 211 Q HN 0.440 nan 8.270 nan 0.000 0.511 212 G N 1.746 110.544 108.800 -0.003 0.000 2.179 212 G HA2 -0.292 3.669 3.960 0.003 0.000 0.257 212 G HA3 -0.292 3.669 3.960 0.003 0.000 0.257 212 G C 0.917 175.831 174.900 0.024 0.000 1.010 212 G CA 0.617 45.722 45.100 0.007 0.000 0.736 212 G HN 0.213 nan 8.290 nan 0.000 0.513 213 K N -0.870 119.562 120.400 0.052 0.000 2.365 213 K HA 0.352 4.674 4.320 0.003 0.000 0.197 213 K C 1.040 177.692 176.600 0.085 0.000 1.042 213 K CA 0.585 56.929 56.287 0.096 0.000 0.987 213 K CB 0.699 33.320 32.500 0.202 0.000 0.779 213 K HN 0.686 nan 8.250 nan 0.000 0.484 214 I N 0.410 121.015 120.570 0.057 0.000 2.775 214 I HA 0.071 4.243 4.170 0.003 0.000 0.295 214 I C -1.072 175.025 176.117 -0.032 0.000 1.287 214 I CA -0.525 60.782 61.300 0.012 0.000 1.029 214 I CB 2.291 40.289 38.000 -0.004 0.000 1.282 214 I HN -0.012 nan 8.210 nan 0.000 0.426 215 T N 1.680 116.217 114.554 -0.029 0.000 2.929 215 T HA 0.406 4.757 4.350 0.003 0.000 0.284 215 T C 1.104 175.776 174.700 -0.046 0.000 1.014 215 T CA -0.408 61.667 62.100 -0.041 0.000 1.051 215 T CB 1.263 70.142 68.868 0.018 0.000 1.028 215 T HN 0.601 nan 8.240 nan 0.000 0.485 216 H N 1.469 120.567 119.070 0.047 0.000 2.319 216 H HA -0.121 4.437 4.556 0.003 0.000 0.297 216 H C 2.618 177.974 175.328 0.048 0.000 1.097 216 H CA 2.330 58.408 56.048 0.050 0.000 1.285 216 H CB -0.506 29.283 29.762 0.045 0.000 1.368 216 H HN 0.825 nan 8.280 nan 0.000 0.495 217 S N 0.492 116.288 115.700 0.159 0.000 2.442 217 S HA -0.169 4.302 4.470 0.003 0.000 0.236 217 S C 1.996 176.644 174.600 0.080 0.000 1.007 217 S CA 1.176 59.437 58.200 0.102 0.000 0.965 217 S CB -0.087 63.158 63.200 0.075 0.000 0.773 217 S HN 0.439 nan 8.310 nan 0.000 0.504 218 Q N 0.230 120.071 119.800 0.067 0.000 2.083 218 Q HA 0.123 4.464 4.340 0.003 0.000 0.198 218 Q C 2.188 178.230 176.000 0.070 0.000 0.969 218 Q CA 1.608 57.442 55.803 0.052 0.000 0.838 218 Q CB -0.232 28.523 28.738 0.029 0.000 0.900 218 Q HN 0.642 nan 8.270 nan 0.000 0.436 219 I N 1.086 121.707 120.570 0.084 0.000 2.286 219 I HA -0.274 3.898 4.170 0.003 0.000 0.248 219 I C 1.695 177.896 176.117 0.141 0.000 1.115 219 I CA 0.689 62.063 61.300 0.123 0.000 1.392 219 I CB -0.288 37.794 38.000 0.138 0.000 1.065 219 I HN 0.230 nan 8.210 nan 0.000 0.418 220 N N 0.556 119.330 118.700 0.124 0.000 2.142 220 N HA -0.174 4.568 4.740 0.003 0.000 0.186 220 N C 1.819 177.382 175.510 0.089 0.000 1.023 220 N CA 1.026 54.137 53.050 0.101 0.000 0.852 220 N CB -0.272 38.268 38.487 0.089 0.000 0.998 220 N HN 0.282 nan 8.380 nan 0.000 0.424 221 E N 0.873 121.123 120.200 0.083 0.000 2.110 221 E HA -0.066 4.285 4.350 0.003 0.000 0.193 221 E C 2.081 178.737 176.600 0.093 0.000 0.988 221 E CA 0.468 56.914 56.400 0.076 0.000 0.804 221 E CB -0.129 29.606 29.700 0.059 0.000 0.745 221 E HN 0.392 nan 8.360 nan 0.000 0.458 222 I N 0.521 121.157 120.570 0.111 0.000 2.315 222 I HA -0.242 3.930 4.170 0.003 0.000 0.248 222 I C 2.381 178.592 176.117 0.158 0.000 1.117 222 I CA 0.670 62.059 61.300 0.148 0.000 1.404 222 I CB -0.117 37.992 38.000 0.182 0.000 1.071 222 I HN 0.060 nan 8.210 nan 0.000 0.419 223 I N 0.555 121.195 120.570 0.118 0.000 2.252 223 I HA -0.290 3.881 4.170 0.003 0.000 0.245 223 I C 2.410 178.531 176.117 0.008 0.000 1.102 223 I CA 1.517 62.813 61.300 -0.007 0.000 1.385 223 I CB -0.312 37.675 38.000 -0.021 0.000 1.064 223 I HN 0.165 nan 8.210 nan 0.000 0.414 224 K N 0.840 121.295 120.400 0.091 0.000 2.025 224 K HA -0.157 4.165 4.320 0.003 0.000 0.207 224 K C 2.134 178.875 176.600 0.236 0.000 1.049 224 K CA 1.178 57.585 56.287 0.199 0.000 0.933 224 K CB -0.118 32.492 32.500 0.185 0.000 0.714 224 K HN 0.131 nan 8.250 nan 0.000 0.438 225 K N 0.197 120.687 120.400 0.150 0.000 2.113 225 K HA -0.152 4.169 4.320 0.003 0.000 0.208 225 K C 2.048 178.718 176.600 0.116 0.000 1.047 225 K CA 1.717 58.084 56.287 0.132 0.000 0.928 225 K CB -0.088 32.473 32.500 0.101 0.000 0.716 225 K HN 0.188 nan 8.250 nan 0.000 0.446 226 T N 0.371 114.973 114.554 0.079 0.000 2.732 226 T HA -0.069 4.282 4.350 0.003 0.000 0.261 226 T C 1.880 176.547 174.700 -0.054 0.000 1.040 226 T CA 1.224 63.341 62.100 0.029 0.000 1.145 226 T CB -0.188 68.674 68.868 -0.010 0.000 0.866 226 T HN 0.309 nan 8.240 nan 0.000 0.427 227 A N 0.777 123.510 122.820 -0.145 0.000 1.940 227 A HA 0.007 4.329 4.320 0.003 0.000 0.219 227 A C 1.461 178.738 177.584 -0.512 0.000 1.176 227 A CA 1.368 53.177 52.037 -0.379 0.000 0.631 227 A CB -0.744 17.932 19.000 -0.540 0.000 0.814 227 A HN 0.541 nan 8.150 nan 0.000 0.446 228 F N -0.573 119.351 119.950 -0.043 0.000 2.647 228 F HA 0.296 4.825 4.527 0.003 0.000 0.300 228 F C 2.053 177.842 175.800 -0.019 0.000 1.106 228 F CA -0.048 57.930 58.000 -0.037 0.000 1.313 228 F CB -0.121 38.862 39.000 -0.027 0.000 1.007 228 F HN 0.207 nan 8.300 nan 0.000 0.536 229 G N 0.414 109.271 108.800 0.094 0.000 2.432 229 G HA2 -0.157 3.805 3.960 0.003 0.000 0.219 229 G HA3 -0.157 3.805 3.960 0.003 0.000 0.219 229 G C 1.948 176.890 174.900 0.069 0.000 1.135 229 G CA 0.916 46.065 45.100 0.082 0.000 0.767 229 G HN 0.495 nan 8.290 nan 0.000 0.550 230 G N 0.837 109.665 108.800 0.047 0.000 2.404 230 G HA2 0.081 4.043 3.960 0.003 0.000 0.215 230 G HA3 0.081 4.043 3.960 0.003 0.000 0.215 230 G C 1.782 176.718 174.900 0.060 0.000 1.174 230 G CA 1.264 46.393 45.100 0.049 0.000 0.780 230 G HN 0.522 nan 8.290 nan 0.000 0.537 231 G N 0.356 109.202 108.800 0.076 0.000 2.422 231 G HA2 -0.197 3.765 3.960 0.003 0.000 0.218 231 G HA3 -0.197 3.765 3.960 0.003 0.000 0.218 231 G C 1.538 176.484 174.900 0.077 0.000 1.146 231 G CA 1.173 46.327 45.100 0.090 0.000 0.769 231 G HN 0.524 nan 8.290 nan 0.000 0.547 232 E N -0.074 120.178 120.200 0.086 0.000 2.110 232 E HA -0.080 4.272 4.350 0.003 0.000 0.193 232 E C 2.430 179.061 176.600 0.053 0.000 0.988 232 E CA 0.598 57.035 56.400 0.063 0.000 0.804 232 E CB -0.140 29.600 29.700 0.068 0.000 0.745 232 E HN 0.540 nan 8.360 nan 0.000 0.458 233 I N 0.165 120.770 120.570 0.058 0.000 2.353 233 I HA -0.214 3.958 4.170 0.003 0.000 0.248 233 I C 2.300 178.453 176.117 0.060 0.000 1.119 233 I CA 0.365 61.699 61.300 0.057 0.000 1.417 233 I CB -0.002 38.034 38.000 0.059 0.000 1.078 233 I HN 0.014 nan 8.210 nan 0.000 0.421 234 V N 0.631 120.580 119.914 0.060 0.000 2.324 234 V HA -0.283 3.839 4.120 0.003 0.000 0.250 234 V C 2.505 178.626 176.094 0.044 0.000 1.060 234 V CA 1.769 64.101 62.300 0.054 0.000 1.042 234 V CB -0.648 31.204 31.823 0.049 0.000 0.650 234 V HN 0.408 nan 8.190 nan 0.000 0.450 235 E N -0.083 120.140 120.200 0.039 0.000 2.110 235 E HA -0.142 4.210 4.350 0.003 0.000 0.193 235 E C 2.155 178.773 176.600 0.029 0.000 0.988 235 E CA 1.171 57.587 56.400 0.028 0.000 0.804 235 E CB -0.240 29.472 29.700 0.020 0.000 0.745 235 E HN 0.548 nan 8.360 nan 0.000 0.458 236 L N -0.086 121.158 121.223 0.035 0.000 2.131 236 L HA -0.051 4.290 4.340 0.003 0.000 0.206 236 L C 2.474 179.369 176.870 0.042 0.000 1.087 236 L CA 0.514 55.375 54.840 0.035 0.000 0.767 236 L CB -0.217 41.864 42.059 0.037 0.000 0.917 236 L HN 0.081 nan 8.230 nan 0.000 0.441 237 L N -0.860 120.395 121.223 0.053 0.000 2.068 237 L HA -0.137 4.205 4.340 0.003 0.000 0.204 237 L C 1.738 178.638 176.870 0.050 0.000 1.076 237 L CA 1.010 55.888 54.840 0.064 0.000 0.753 237 L CB -0.215 41.899 42.059 0.090 0.000 0.910 237 L HN 0.236 nan 8.230 nan 0.000 0.439 238 K N -1.668 118.758 120.400 0.042 0.000 4.998 238 K HA -0.271 4.051 4.320 0.003 0.000 0.444 238 K C 1.332 177.950 176.600 0.028 0.000 0.393 238 K CA 1.822 58.128 56.287 0.031 0.000 1.908 238 K CB -1.646 30.869 32.500 0.026 0.000 0.757 238 K HN 0.490 nan 8.250 nan 0.000 0.588 239 T N -1.426 113.147 114.554 0.031 0.000 3.107 239 T HA 0.445 4.797 4.350 0.003 0.000 0.249 239 T C 0.615 175.327 174.700 0.021 0.000 1.096 239 T CA 0.655 62.768 62.100 0.022 0.000 1.012 239 T CB 0.925 69.804 68.868 0.017 0.000 0.977 239 T HN 0.618 nan 8.240 nan 0.000 0.527 240 G N 0.410 109.234 108.800 0.039 0.000 2.340 240 G HA2 0.490 4.452 3.960 0.003 0.000 0.299 240 G HA3 0.490 4.452 3.960 0.003 0.000 0.299 240 G C -1.132 173.816 174.900 0.081 0.000 1.291 240 G CA -0.265 44.862 45.100 0.046 0.000 0.841 240 G HN 0.647 nan 8.290 nan 0.000 0.500 241 S N -1.113 114.649 115.700 0.104 0.000 2.841 241 S HA 0.870 5.342 4.470 0.003 0.000 0.318 241 S C 0.352 175.071 174.600 0.199 0.000 1.127 241 S CA 0.020 58.293 58.200 0.122 0.000 0.883 241 S CB 1.224 64.477 63.200 0.089 0.000 1.271 241 S HN 2.236 nan 8.310 nan 0.000 0.567 242 A N 0.461 123.366 122.820 0.141 0.000 2.511 242 A HA 0.537 4.859 4.320 0.003 0.000 0.242 242 A C 0.192 177.869 177.584 0.154 0.000 1.069 242 A CA -0.307 51.788 52.037 0.098 0.000 0.763 242 A CB -0.884 18.150 19.000 0.056 0.000 1.001 242 A HN 1.324 nan 8.150 nan 0.000 0.498 243 F N -0.839 119.058 119.950 -0.088 0.000 2.876 243 F HA 0.295 4.823 4.527 0.002 0.000 0.344 243 F C 0.961 176.647 175.800 -0.189 0.000 1.029 243 F CA -0.310 57.587 58.000 -0.172 0.000 1.154 243 F CB -0.261 38.584 39.000 -0.260 0.000 1.040 243 F HN 0.439 nan 8.300 nan 0.000 0.576 244 Y N 1.863 121.949 120.300 -0.356 0.000 2.153 244 Y HA 0.212 4.764 4.550 0.002 0.000 0.289 244 Y C 2.772 178.629 175.900 -0.071 0.000 1.127 244 Y CA 1.674 59.653 58.100 -0.201 0.000 1.131 244 Y CB -1.018 37.272 38.460 -0.283 0.000 0.995 244 Y HN 0.173 nan 8.280 nan 0.000 0.505 245 A N 0.047 122.920 122.820 0.088 0.000 1.930 245 A HA -0.060 4.261 4.320 0.003 0.000 0.217 245 A C -0.264 177.353 177.584 0.054 0.000 1.175 245 A CA 1.293 53.369 52.037 0.064 0.000 0.627 245 A CB -1.779 17.252 19.000 0.051 0.000 0.815 245 A HN 0.285 nan 8.150 nan 0.000 0.443 246 P HA -0.129 nan 4.420 nan 0.000 0.215 246 P C 1.779 179.103 177.300 0.041 0.000 1.153 246 P CA 1.967 65.091 63.100 0.040 0.000 0.853 246 P CB -0.109 31.621 31.700 0.051 0.000 0.788 247 A N 0.260 123.115 122.820 0.058 0.000 1.858 247 A HA -0.146 4.176 4.320 0.003 0.000 0.216 247 A C 2.374 179.997 177.584 0.065 0.000 1.190 247 A CA 2.369 54.444 52.037 0.064 0.000 0.617 247 A CB -1.707 17.344 19.000 0.085 0.000 0.827 247 A HN 0.190 nan 8.150 nan 0.000 0.443 248 A N -0.622 122.242 122.820 0.074 0.000 1.978 248 A HA -0.067 4.255 4.320 0.003 0.000 0.220 248 A C 2.405 180.021 177.584 0.054 0.000 1.170 248 A CA 2.090 54.167 52.037 0.067 0.000 0.636 248 A CB -0.774 18.266 19.000 0.067 0.000 0.810 248 A HN 0.470 nan 8.150 nan 0.000 0.448 249 S N -0.158 115.569 115.700 0.046 0.000 2.368 249 S HA 0.001 4.473 4.470 0.003 0.000 0.224 249 S C 2.280 176.902 174.600 0.037 0.000 1.029 249 S CA 1.100 59.323 58.200 0.038 0.000 0.988 249 S CB -0.398 62.816 63.200 0.024 0.000 0.838 249 S HN 0.798 nan 8.310 nan 0.000 0.462 250 A N 1.016 123.854 122.820 0.030 0.000 1.968 250 A HA 0.024 4.346 4.320 0.003 0.000 0.217 250 A C 2.276 179.894 177.584 0.058 0.000 1.169 250 A CA 1.072 53.126 52.037 0.028 0.000 0.638 250 A CB -0.712 18.291 19.000 0.005 0.000 0.812 250 A HN 0.336 nan 8.150 nan 0.000 0.446 251 V N -0.070 119.882 119.914 0.063 0.000 2.427 251 V HA -0.234 3.888 4.120 0.003 0.000 0.248 251 V C 3.026 179.169 176.094 0.083 0.000 1.051 251 V CA 1.726 64.072 62.300 0.076 0.000 1.048 251 V CB -1.148 30.717 31.823 0.070 0.000 0.666 251 V HN 0.603 nan 8.190 nan 0.000 0.456 252 A N -0.238 122.626 122.820 0.073 0.000 1.908 252 A HA -0.267 4.055 4.320 0.003 0.000 0.218 252 A C 2.230 179.871 177.584 0.095 0.000 1.181 252 A CA 2.376 54.457 52.037 0.073 0.000 0.627 252 A CB -0.455 18.581 19.000 0.061 0.000 0.818 252 A HN 0.523 nan 8.150 nan 0.000 0.445 253 M N -0.655 119.012 119.600 0.112 0.000 2.099 253 M HA -0.067 4.415 4.480 0.003 0.000 0.262 253 M C 2.568 179.009 176.300 0.236 0.000 1.067 253 M CA 1.366 56.767 55.300 0.168 0.000 1.124 253 M CB -0.454 32.241 32.600 0.158 0.000 1.353 253 M HN 0.435 nan 8.290 nan 0.000 0.410 254 A N 0.105 123.049 122.820 0.208 0.000 1.883 254 A HA -0.263 4.059 4.320 0.003 0.000 0.217 254 A C 2.055 179.763 177.584 0.206 0.000 1.186 254 A CA 2.057 54.237 52.037 0.238 0.000 0.624 254 A CB -0.977 18.124 19.000 0.170 0.000 0.822 254 A HN 0.583 nan 8.150 nan 0.000 0.444 255 Q N -0.566 119.318 119.800 0.141 0.000 2.077 255 Q HA -0.186 4.156 4.340 0.003 0.000 0.206 255 Q C 2.147 178.197 176.000 0.082 0.000 0.989 255 Q CA 2.007 57.871 55.803 0.101 0.000 0.853 255 Q CB -0.388 28.396 28.738 0.076 0.000 0.907 255 Q HN 0.616 nan 8.270 nan 0.000 0.418 256 A N -0.387 122.485 122.820 0.087 0.000 1.972 256 A HA -0.206 4.116 4.320 0.003 0.000 0.219 256 A C 1.845 179.437 177.584 0.013 0.000 1.169 256 A CA 1.393 53.459 52.037 0.049 0.000 0.635 256 A CB -0.909 18.128 19.000 0.062 0.000 0.810 256 A HN 0.698 nan 8.150 nan 0.000 0.446 257 Y N 0.383 120.619 120.300 -0.106 0.000 2.153 257 Y HA -0.083 4.470 4.550 0.005 0.000 0.289 257 Y C 1.937 177.760 175.900 -0.128 0.000 1.127 257 Y CA 1.856 59.808 58.100 -0.248 0.000 1.131 257 Y CB -0.262 37.912 38.460 -0.476 0.000 0.995 257 Y HN 0.192 nan 8.280 nan 0.000 0.505 258 L N 0.052 121.304 121.223 0.048 0.000 2.141 258 L HA -0.169 4.173 4.340 0.003 0.000 0.209 258 L C 1.708 178.539 176.870 -0.065 0.000 1.094 258 L CA 1.166 56.008 54.840 0.004 0.000 0.763 258 L CB -0.371 41.757 42.059 0.115 0.000 0.908 258 L HN 0.095 nan 8.230 nan 0.000 0.437 259 K N -0.693 119.677 120.400 -0.050 0.000 2.358 259 K HA 0.048 4.370 4.320 0.003 0.000 0.197 259 K C 0.037 176.591 176.600 -0.077 0.000 1.025 259 K CA 0.049 56.309 56.287 -0.046 0.000 1.104 259 K CB -0.130 32.363 32.500 -0.010 0.000 0.855 259 K HN 0.024 nan 8.250 nan 0.000 0.531 260 D N 1.527 121.847 120.400 -0.133 0.000 2.686 260 D HA -0.151 4.491 4.640 0.003 0.000 0.235 260 D C 0.538 176.793 176.300 -0.074 0.000 1.160 260 D CA 0.887 54.805 54.000 -0.137 0.000 0.645 260 D CB -1.021 39.696 40.800 -0.138 0.000 1.039 260 D HN 0.250 nan 8.370 nan 0.000 0.423 261 S N -0.101 115.569 115.700 -0.049 0.000 2.558 261 S HA -0.041 4.431 4.470 0.003 0.000 0.217 261 S C 0.611 175.203 174.600 -0.014 0.000 0.975 261 S CA 0.268 58.455 58.200 -0.022 0.000 0.912 261 S CB 0.244 63.441 63.200 -0.005 0.000 0.776 261 S HN 0.287 nan 8.310 nan 0.000 0.526 262 K N 1.099 121.488 120.400 -0.019 0.000 3.619 262 K HA -0.111 4.211 4.320 0.003 0.000 0.275 262 K C -0.418 176.188 176.600 0.010 0.000 0.993 262 K CA 0.658 56.941 56.287 -0.006 0.000 0.787 262 K CB -2.571 29.924 32.500 -0.008 0.000 1.431 262 K HN 0.487 nan 8.250 nan 0.000 0.451 263 S N 0.119 115.831 115.700 0.020 0.000 2.462 263 S HA 0.497 4.969 4.470 0.003 0.000 0.294 263 S C 0.103 174.729 174.600 0.044 0.000 1.144 263 S CA -0.712 57.507 58.200 0.032 0.000 1.088 263 S CB 1.239 64.461 63.200 0.038 0.000 1.009 263 S HN 0.176 nan 8.310 nan 0.000 0.484 264 V N 7.240 127.180 119.914 0.044 0.000 2.353 264 V HA 0.411 4.533 4.120 0.003 0.000 0.264 264 V C -0.327 175.802 176.094 0.059 0.000 1.049 264 V CA -0.135 62.196 62.300 0.051 0.000 0.896 264 V CB -0.134 31.717 31.823 0.046 0.000 1.025 264 V HN 0.705 nan 8.190 nan 0.000 0.475 265 L N 4.924 126.189 121.223 0.070 0.000 2.401 265 L HA 0.576 4.917 4.340 0.003 0.000 0.266 265 L C -0.435 176.480 176.870 0.076 0.000 0.991 265 L CA -0.973 53.910 54.840 0.073 0.000 0.818 265 L CB 2.515 44.622 42.059 0.080 0.000 1.321 265 L HN 0.240 nan 8.230 nan 0.000 0.413 266 V N 1.665 121.620 119.914 0.069 0.000 2.405 266 V HA 0.197 4.319 4.120 0.003 0.000 0.264 266 V C -0.184 175.946 176.094 0.060 0.000 1.048 266 V CA -0.089 62.249 62.300 0.064 0.000 0.966 266 V CB 0.280 32.140 31.823 0.061 0.000 1.015 266 V HN 0.765 nan 8.190 nan 0.000 0.477 267 C N 3.144 122.487 119.300 0.071 0.000 2.712 267 C HA 0.522 4.984 4.460 0.003 0.000 0.308 267 C C 0.680 175.729 174.990 0.099 0.000 1.201 267 C CA -0.848 58.215 59.018 0.075 0.000 1.554 267 C CB 1.828 29.630 27.740 0.103 0.000 2.117 267 C HN 0.753 nan 8.230 nan 0.000 0.480 268 S N 1.486 117.250 115.700 0.107 0.000 2.498 268 S HA 0.444 4.915 4.470 0.003 0.000 0.281 268 S C -0.079 174.744 174.600 0.372 0.000 1.265 268 S CA 0.459 58.780 58.200 0.202 0.000 1.071 268 S CB -0.031 63.273 63.200 0.174 0.000 0.894 268 S HN 0.917 nan 8.310 nan 0.000 0.491 269 T N 4.117 118.862 114.554 0.319 0.000 2.883 269 T HA 0.391 4.743 4.350 0.003 0.000 0.301 269 T C -1.620 172.921 174.700 -0.266 0.000 1.158 269 T CA -0.598 61.601 62.100 0.164 0.000 1.007 269 T CB 0.891 69.831 68.868 0.120 0.000 1.186 269 T HN 0.568 nan 8.240 nan 0.000 0.499 270 Y N 4.493 124.293 120.300 -0.834 0.000 2.539 270 Y HA 0.556 5.108 4.550 0.003 0.000 0.352 270 Y C -0.561 175.123 175.900 -0.359 0.000 1.004 270 Y CA -0.696 56.793 58.100 -1.018 0.000 1.278 270 Y CB 0.048 37.852 38.460 -1.092 0.000 1.136 270 Y HN 0.500 nan 8.280 nan 0.000 0.528 271 L N 6.060 126.956 121.223 -0.546 0.000 2.312 271 L HA 0.341 4.683 4.340 0.003 0.000 0.281 271 L C 0.538 177.141 176.870 -0.446 0.000 1.070 271 L CA -0.410 54.238 54.840 -0.320 0.000 0.805 271 L CB 1.393 43.386 42.059 -0.110 0.000 1.174 271 L HN 0.727 nan 8.230 nan 0.000 0.434 272 T N -2.123 112.288 114.554 -0.238 0.000 3.448 272 T HA 0.472 4.824 4.350 0.003 0.000 0.271 272 T C 0.732 175.393 174.700 -0.065 0.000 1.002 272 T CA 0.120 62.114 62.100 -0.176 0.000 0.995 272 T CB 0.650 69.460 68.868 -0.098 0.000 1.153 272 T HN 0.959 nan 8.240 nan 0.000 0.510 273 G N 1.053 109.829 108.800 -0.040 0.000 2.380 273 G HA2 -0.174 3.787 3.960 0.003 0.000 0.197 273 G HA3 -0.174 3.787 3.960 0.003 0.000 0.197 273 G C -0.096 174.820 174.900 0.025 0.000 1.001 273 G CA -0.679 44.420 45.100 -0.001 0.000 0.668 273 G HN 0.633 nan 8.290 nan 0.000 0.483 274 Q N -0.523 119.306 119.800 0.048 0.000 2.330 274 Q HA 0.538 4.880 4.340 0.003 0.000 0.279 274 Q C 0.521 176.661 176.000 0.234 0.000 1.024 274 Q CA 0.318 56.173 55.803 0.087 0.000 0.900 274 Q CB -0.027 28.814 28.738 0.172 0.000 1.221 274 Q HN 0.599 nan 8.270 nan 0.000 0.396 275 Y N 0.017 120.302 120.300 -0.025 0.000 4.668 275 Y HA -0.388 4.164 4.550 0.002 0.000 0.234 275 Y C -0.167 175.775 175.900 0.071 0.000 1.056 275 Y CA 0.676 58.758 58.100 -0.029 0.000 2.025 275 Y CB -2.519 35.919 38.460 -0.036 0.000 1.613 275 Y HN 0.955 nan 8.280 nan 0.000 0.653 276 N N -2.108 116.669 118.700 0.129 0.000 2.727 276 N HA -0.122 4.620 4.740 0.003 0.000 0.249 276 N C -1.339 174.247 175.510 0.125 0.000 1.048 276 N CA 0.724 53.835 53.050 0.102 0.000 0.714 276 N CB -0.889 37.648 38.487 0.083 0.000 0.959 276 N HN 0.215 nan 8.380 nan 0.000 0.544 277 V N 0.625 120.619 119.914 0.132 0.000 2.483 277 V HA 0.435 4.557 4.120 0.003 0.000 0.297 277 V C -0.400 175.691 176.094 -0.004 0.000 1.027 277 V CA -0.871 61.478 62.300 0.080 0.000 0.855 277 V CB 1.931 33.825 31.823 0.118 0.000 0.995 277 V HN 0.287 nan 8.190 nan 0.000 0.424 278 N N 4.509 123.189 118.700 -0.032 0.000 2.407 278 N HA 0.504 5.246 4.740 0.003 0.000 0.277 278 N C -0.257 175.194 175.510 -0.099 0.000 0.995 278 N CA -0.807 52.197 53.050 -0.076 0.000 0.903 278 N CB 0.914 39.383 38.487 -0.028 0.000 1.218 278 N HN 0.565 nan 8.380 nan 0.000 0.487 279 N N 0.397 118.944 118.700 -0.255 0.000 2.780 279 N HA -0.163 4.578 4.740 0.003 0.000 0.247 279 N C -1.533 174.013 175.510 0.061 0.000 1.076 279 N CA 0.532 53.469 53.050 -0.189 0.000 0.688 279 N CB -0.787 37.765 38.487 0.108 0.000 0.957 279 N HN 0.423 nan 8.380 nan 0.000 0.551 280 L N -0.079 121.073 121.223 -0.119 0.000 2.466 280 L HA 0.576 4.918 4.340 0.003 0.000 0.258 280 L C -0.821 176.097 176.870 0.080 0.000 0.973 280 L CA -0.632 54.289 54.840 0.136 0.000 0.826 280 L CB 1.430 43.506 42.059 0.029 0.000 1.372 280 L HN 0.037 nan 8.230 nan 0.000 0.409 281 F N 3.204 123.306 119.950 0.254 0.000 2.411 281 F HA 0.638 5.166 4.527 0.002 0.000 0.350 281 F C 0.246 176.092 175.800 0.077 0.000 1.114 281 F CA -0.070 58.045 58.000 0.192 0.000 1.135 281 F CB 1.571 40.714 39.000 0.238 0.000 1.120 281 F HN 0.234 nan 8.300 nan 0.000 0.495 282 V N 2.663 122.680 119.914 0.173 0.000 3.049 282 V HA 0.816 4.937 4.120 0.003 0.000 0.309 282 V C -0.329 175.811 176.094 0.077 0.000 1.148 282 V CA -0.765 61.583 62.300 0.079 0.000 0.990 282 V CB 1.928 33.728 31.823 -0.039 0.000 1.039 282 V HN 0.783 nan 8.190 nan 0.000 0.430 283 G N 3.939 112.774 108.800 0.058 0.000 2.389 283 G HA2 0.538 4.500 3.960 0.003 0.000 0.287 283 G HA3 0.538 4.500 3.960 0.003 0.000 0.287 283 G C -0.305 174.612 174.900 0.028 0.000 1.126 283 G CA 0.508 45.641 45.100 0.055 0.000 1.073 283 G HN 1.716 nan 8.290 nan 0.000 0.429 284 V N 0.331 120.245 119.914 0.001 0.000 3.078 284 V HA 0.788 4.909 4.120 0.003 0.000 0.311 284 V C -2.627 173.480 176.094 0.021 0.000 1.138 284 V CA -3.090 59.170 62.300 -0.066 0.000 1.007 284 V CB 2.416 34.078 31.823 -0.268 0.000 1.045 284 V HN 0.432 nan 8.190 nan 0.000 0.432 285 P HA 0.237 nan 4.420 nan 0.000 0.263 285 P C -0.327 177.028 177.300 0.092 0.000 1.195 285 P CA 0.404 63.550 63.100 0.078 0.000 0.762 285 P CB 0.920 32.674 31.700 0.089 0.000 0.799 286 V N 1.777 121.745 119.914 0.091 0.000 3.074 286 V HA 0.589 4.711 4.120 0.003 0.000 0.314 286 V C -0.399 175.746 176.094 0.085 0.000 1.117 286 V CA -1.145 61.214 62.300 0.097 0.000 1.014 286 V CB 2.220 34.113 31.823 0.117 0.000 1.057 286 V HN 0.162 nan 8.190 nan 0.000 0.438 287 V N 3.311 123.271 119.914 0.077 0.000 2.370 287 V HA 0.484 4.606 4.120 0.003 0.000 0.279 287 V C -0.035 176.097 176.094 0.062 0.000 1.029 287 V CA -0.202 62.134 62.300 0.059 0.000 0.870 287 V CB 1.088 32.936 31.823 0.042 0.000 0.984 287 V HN 0.717 nan 8.190 nan 0.000 0.451 288 I N 4.561 125.165 120.570 0.056 0.000 2.336 288 I HA 0.751 4.923 4.170 0.003 0.000 0.292 288 I C 0.768 176.874 176.117 -0.019 0.000 0.991 288 I CA 0.104 61.427 61.300 0.038 0.000 1.227 288 I CB 1.634 39.683 38.000 0.083 0.000 1.366 288 I HN 0.749 nan 8.210 nan 0.000 0.466 289 G N 4.377 113.134 108.800 -0.071 0.000 2.911 289 G HA2 0.265 4.227 3.960 0.003 0.000 0.299 289 G HA3 0.265 4.227 3.960 0.003 0.000 0.299 289 G C 0.211 174.935 174.900 -0.293 0.000 1.283 289 G CA -0.572 44.445 45.100 -0.138 0.000 0.805 289 G HN 0.648 nan 8.290 nan 0.000 0.548 290 K N -0.661 119.526 120.400 -0.354 0.000 2.442 290 K HA 0.027 4.349 4.320 0.003 0.000 0.198 290 K C 0.630 176.991 176.600 -0.398 0.000 1.042 290 K CA 1.092 57.029 56.287 -0.584 0.000 0.958 290 K CB 0.054 32.333 32.500 -0.367 0.000 0.766 290 K HN 0.170 nan 8.250 nan 0.000 0.474 291 N N 0.961 119.564 118.700 -0.161 0.000 2.268 291 N HA 0.096 4.838 4.740 0.003 0.000 0.204 291 N C 0.625 176.192 175.510 0.096 0.000 1.124 291 N CA 0.821 53.867 53.050 -0.006 0.000 0.838 291 N CB 0.986 39.473 38.487 0.000 0.000 0.994 291 N HN 0.521 nan 8.380 nan 0.000 0.489 292 G N 1.192 110.049 108.800 0.095 0.000 2.498 292 G HA2 -0.275 3.687 3.960 0.003 0.000 0.251 292 G HA3 -0.275 3.687 3.960 0.003 0.000 0.251 292 G C -0.346 174.606 174.900 0.087 0.000 1.170 292 G CA -0.527 44.591 45.100 0.030 0.000 0.944 292 G HN 0.138 nan 8.290 nan 0.000 0.567 293 I N 2.790 123.503 120.570 0.237 0.000 2.483 293 I HA 0.162 4.334 4.170 0.003 0.000 0.291 293 I C 1.469 177.655 176.117 0.116 0.000 1.112 293 I CA 0.694 62.106 61.300 0.188 0.000 1.350 293 I CB 0.145 38.273 38.000 0.213 0.000 1.419 293 I HN 0.693 nan 8.210 nan 0.000 0.523 294 E N 2.912 123.159 120.200 0.078 0.000 2.340 294 E HA 0.017 4.369 4.350 0.003 0.000 0.194 294 E C -0.115 176.515 176.600 0.051 0.000 0.996 294 E CA 0.358 56.789 56.400 0.051 0.000 0.869 294 E CB 0.557 30.271 29.700 0.023 0.000 0.835 294 E HN 0.574 nan 8.360 nan 0.000 0.493 295 D N -0.618 119.819 120.400 0.061 0.000 2.706 295 D HA 0.138 4.780 4.640 0.003 0.000 0.225 295 D C -1.588 174.757 176.300 0.074 0.000 1.241 295 D CA -0.534 53.501 54.000 0.058 0.000 0.784 295 D CB 2.228 43.054 40.800 0.044 0.000 1.521 295 D HN -0.277 nan 8.370 nan 0.000 0.461 296 V N 2.647 122.607 119.914 0.077 0.000 2.350 296 V HA 0.364 4.486 4.120 0.003 0.000 0.276 296 V C 0.169 176.325 176.094 0.103 0.000 1.028 296 V CA -0.734 61.629 62.300 0.104 0.000 0.860 296 V CB 1.413 33.308 31.823 0.120 0.000 0.990 296 V HN 0.433 nan 8.190 nan 0.000 0.453 297 V N 6.377 126.362 119.914 0.118 0.000 2.461 297 V HA 0.303 4.425 4.120 0.003 0.000 0.275 297 V C 0.263 176.439 176.094 0.137 0.000 1.047 297 V CA -0.443 61.916 62.300 0.097 0.000 0.955 297 V CB 1.150 33.024 31.823 0.084 0.000 0.988 297 V HN 0.542 nan 8.190 nan 0.000 0.471 298 I N 5.808 126.391 120.570 0.020 0.000 2.371 298 I HA 0.273 4.445 4.170 0.003 0.000 0.290 298 I C 0.096 176.176 176.117 -0.062 0.000 1.028 298 I CA -0.117 61.107 61.300 -0.127 0.000 1.345 298 I CB 1.240 39.080 38.000 -0.266 0.000 1.407 298 I HN 0.258 nan 8.210 nan 0.000 0.501 299 V N 6.710 126.615 119.914 -0.015 0.000 2.398 299 V HA 0.263 4.384 4.120 0.003 0.000 0.286 299 V C 0.251 176.310 176.094 -0.058 0.000 1.026 299 V CA -0.897 61.414 62.300 0.020 0.000 0.868 299 V CB 1.419 33.308 31.823 0.109 0.000 0.982 299 V HN 0.606 nan 8.190 nan 0.000 0.443 300 N N 4.826 123.496 118.700 -0.051 0.000 2.406 300 N HA 0.330 5.072 4.740 0.003 0.000 0.265 300 N C -0.583 174.909 175.510 -0.030 0.000 1.203 300 N CA 0.123 53.138 53.050 -0.059 0.000 0.945 300 N CB 0.226 38.687 38.487 -0.042 0.000 1.165 300 N HN 0.568 nan 8.380 nan 0.000 0.485 301 L N 0.967 122.164 121.223 -0.043 0.000 2.357 301 L HA 0.408 4.749 4.340 0.003 0.000 0.273 301 L C 0.975 177.842 176.870 -0.005 0.000 1.080 301 L CA -0.864 53.965 54.840 -0.017 0.000 0.803 301 L CB 1.032 43.071 42.059 -0.034 0.000 1.174 301 L HN 0.492 nan 8.230 nan 0.000 0.443 302 S N -0.325 115.382 115.700 0.013 0.000 2.596 302 S HA 0.042 4.513 4.470 0.003 0.000 0.260 302 S C 0.554 175.165 174.600 0.020 0.000 1.336 302 S CA -0.632 57.578 58.200 0.016 0.000 0.993 302 S CB 0.846 64.061 63.200 0.025 0.000 0.923 302 S HN 0.604 nan 8.310 nan 0.000 0.567 303 D N 0.794 121.205 120.400 0.018 0.000 2.144 303 D HA -0.075 4.567 4.640 0.003 0.000 0.199 303 D C 1.313 177.633 176.300 0.033 0.000 0.984 303 D CA 1.349 55.363 54.000 0.023 0.000 0.834 303 D CB -0.544 40.267 40.800 0.017 0.000 0.955 303 D HN 0.633 nan 8.370 nan 0.000 0.465 304 D N 0.562 120.980 120.400 0.030 0.000 2.123 304 D HA -0.117 4.525 4.640 0.003 0.000 0.196 304 D C 1.924 178.253 176.300 0.048 0.000 0.992 304 D CA 0.903 54.922 54.000 0.033 0.000 0.833 304 D CB -0.061 40.754 40.800 0.026 0.000 0.954 304 D HN 0.339 nan 8.370 nan 0.000 0.455 305 E N 0.014 120.246 120.200 0.052 0.000 2.112 305 E HA -0.037 4.315 4.350 0.003 0.000 0.190 305 E C 1.917 178.587 176.600 0.115 0.000 0.979 305 E CA 0.488 56.931 56.400 0.073 0.000 0.814 305 E CB 0.151 29.885 29.700 0.057 0.000 0.762 305 E HN 0.180 nan 8.360 nan 0.000 0.460 306 K N 0.505 120.960 120.400 0.093 0.000 2.097 306 K HA -0.136 4.186 4.320 0.003 0.000 0.206 306 K C 2.381 179.080 176.600 0.166 0.000 1.049 306 K CA 1.249 57.616 56.287 0.133 0.000 0.933 306 K CB -0.167 32.378 32.500 0.076 0.000 0.717 306 K HN -0.029 nan 8.250 nan 0.000 0.442 307 S N 1.201 116.964 115.700 0.105 0.000 2.345 307 S HA -0.079 4.393 4.470 0.003 0.000 0.220 307 S C 1.981 176.628 174.600 0.078 0.000 1.031 307 S CA 0.823 59.070 58.200 0.078 0.000 0.996 307 S CB -0.211 63.018 63.200 0.049 0.000 0.882 307 S HN 0.200 nan 8.310 nan 0.000 0.445 308 L N -0.043 121.229 121.223 0.082 0.000 2.083 308 L HA -0.045 4.297 4.340 0.003 0.000 0.209 308 L C 2.391 179.311 176.870 0.083 0.000 1.083 308 L CA 1.647 56.525 54.840 0.064 0.000 0.752 308 L CB -0.654 41.439 42.059 0.056 0.000 0.899 308 L HN 0.368 nan 8.230 nan 0.000 0.433 309 F N 0.078 120.027 119.950 -0.002 0.000 2.134 309 F HA -0.250 4.278 4.527 0.003 0.000 0.299 309 F C 2.798 178.596 175.800 -0.004 0.000 1.097 309 F CA 1.770 59.768 58.000 -0.003 0.000 1.264 309 F CB -0.208 38.808 39.000 0.026 0.000 1.001 309 F HN -0.062 nan 8.300 nan 0.000 0.479 310 S N -0.334 115.412 115.700 0.078 0.000 2.387 310 S HA -0.180 4.292 4.470 0.003 0.000 0.226 310 S C 2.204 176.756 174.600 -0.080 0.000 1.026 310 S CA 1.230 59.426 58.200 -0.007 0.000 0.972 310 S CB -0.398 62.847 63.200 0.074 0.000 0.814 310 S HN 0.450 nan 8.310 nan 0.000 0.477 311 K N 0.533 120.901 120.400 -0.053 0.000 2.026 311 K HA -0.061 4.260 4.320 0.003 0.000 0.208 311 K C 2.394 178.927 176.600 -0.111 0.000 1.048 311 K CA 1.507 57.757 56.287 -0.063 0.000 0.929 311 K CB -0.492 31.987 32.500 -0.034 0.000 0.713 311 K HN 0.344 nan 8.250 nan 0.000 0.439 312 S N 0.013 115.617 115.700 -0.159 0.000 2.368 312 S HA -0.101 4.371 4.470 0.003 0.000 0.225 312 S C 1.851 176.298 174.600 -0.256 0.000 1.030 312 S CA 1.322 59.399 58.200 -0.205 0.000 0.999 312 S CB -0.141 62.920 63.200 -0.232 0.000 0.844 312 S HN 0.208 nan 8.310 nan 0.000 0.459 313 V N 2.172 121.868 119.914 -0.364 0.000 2.626 313 V HA -0.046 4.075 4.120 0.003 0.000 0.252 313 V C 2.571 178.561 176.094 -0.173 0.000 1.067 313 V CA 1.532 63.639 62.300 -0.321 0.000 1.081 313 V CB -0.578 31.001 31.823 -0.406 0.000 0.686 313 V HN 0.448 nan 8.190 nan 0.000 0.468 314 E N -0.045 120.074 120.200 -0.135 0.000 2.107 314 E HA -0.118 4.234 4.350 0.003 0.000 0.191 314 E C 2.482 179.032 176.600 -0.084 0.000 0.982 314 E CA 1.236 57.583 56.400 -0.089 0.000 0.809 314 E CB -0.338 29.324 29.700 -0.064 0.000 0.756 314 E HN 0.513 nan 8.360 nan 0.000 0.459 315 S N 0.957 116.602 115.700 -0.092 0.000 2.370 315 S HA -0.107 4.364 4.470 0.003 0.000 0.226 315 S C 2.115 176.665 174.600 -0.082 0.000 1.033 315 S CA 0.808 58.959 58.200 -0.081 0.000 1.011 315 S CB -0.204 62.946 63.200 -0.083 0.000 0.852 315 S HN 0.204 nan 8.310 nan 0.000 0.457 316 I N 1.227 121.740 120.570 -0.095 0.000 2.179 316 I HA -0.203 3.968 4.170 0.003 0.000 0.242 316 I C 2.829 178.891 176.117 -0.092 0.000 1.088 316 I CA 1.037 62.287 61.300 -0.082 0.000 1.357 316 I CB -0.468 37.486 38.000 -0.076 0.000 1.051 316 I HN 0.236 nan 8.210 nan 0.000 0.409 317 Q N 1.116 120.859 119.800 -0.094 0.000 2.062 317 Q HA -0.272 4.069 4.340 0.003 0.000 0.209 317 Q C 1.958 177.904 176.000 -0.091 0.000 0.996 317 Q CA 2.323 58.071 55.803 -0.092 0.000 0.859 317 Q CB -0.726 27.969 28.738 -0.073 0.000 0.920 317 Q HN 0.643 nan 8.270 nan 0.000 0.415 318 N N -0.038 118.617 118.700 -0.076 0.000 2.149 318 N HA -0.125 4.617 4.740 0.003 0.000 0.188 318 N C 1.989 177.455 175.510 -0.074 0.000 1.019 318 N CA 0.665 53.675 53.050 -0.066 0.000 0.857 318 N CB -0.111 38.344 38.487 -0.055 0.000 0.997 318 N HN 0.141 nan 8.380 nan 0.000 0.426 319 L N 0.585 121.760 121.223 -0.080 0.000 2.017 319 L HA -0.138 4.204 4.340 0.003 0.000 0.208 319 L C 2.093 178.896 176.870 -0.112 0.000 1.073 319 L CA 0.998 55.788 54.840 -0.083 0.000 0.745 319 L CB -0.280 41.737 42.059 -0.071 0.000 0.894 319 L HN 0.102 nan 8.230 nan 0.000 0.432 320 V N -0.631 119.191 119.914 -0.153 0.000 2.407 320 V HA -0.319 3.803 4.120 0.003 0.000 0.248 320 V C 2.358 178.345 176.094 -0.179 0.000 1.055 320 V CA 1.564 63.718 62.300 -0.244 0.000 1.049 320 V CB -0.473 31.087 31.823 -0.438 0.000 0.662 320 V HN 0.472 nan 8.190 nan 0.000 0.455 321 Q N -0.128 119.596 119.800 -0.127 0.000 2.030 321 Q HA -0.245 4.097 4.340 0.003 0.000 0.204 321 Q C 2.109 178.067 176.000 -0.070 0.000 0.986 321 Q CA 2.231 57.985 55.803 -0.081 0.000 0.843 321 Q CB -0.253 28.448 28.738 -0.062 0.000 0.904 321 Q HN 0.611 nan 8.270 nan 0.000 0.420 322 D N 0.186 120.542 120.400 -0.074 0.000 2.133 322 D HA -0.196 4.446 4.640 0.003 0.000 0.195 322 D C 1.703 177.952 176.300 -0.085 0.000 0.997 322 D CA 0.757 54.716 54.000 -0.069 0.000 0.840 322 D CB -0.264 40.496 40.800 -0.066 0.000 0.947 322 D HN 0.197 nan 8.370 nan 0.000 0.452 323 L N 0.569 121.725 121.223 -0.112 0.000 1.989 323 L HA -0.198 4.144 4.340 0.003 0.000 0.211 323 L C 1.846 178.644 176.870 -0.120 0.000 1.071 323 L CA 1.591 56.336 54.840 -0.158 0.000 0.749 323 L CB -0.171 41.782 42.059 -0.176 0.000 0.890 323 L HN 0.025 nan 8.230 nan 0.000 0.431 324 K N -0.472 119.892 120.400 -0.059 0.000 2.442 324 K HA -0.077 4.245 4.320 0.003 0.000 0.198 324 K C 1.395 177.990 176.600 -0.008 0.000 1.042 324 K CA 1.094 57.382 56.287 0.001 0.000 0.958 324 K CB -0.038 32.478 32.500 0.027 0.000 0.766 324 K HN 0.354 nan 8.250 nan 0.000 0.474 325 S N 0.056 115.737 115.700 -0.032 0.000 2.561 325 S HA 0.242 4.713 4.470 0.003 0.000 0.245 325 S C 0.262 174.843 174.600 -0.032 0.000 1.001 325 S CA -0.687 57.498 58.200 -0.025 0.000 1.002 325 S CB -0.116 63.068 63.200 -0.026 0.000 0.805 325 S HN 0.018 nan 8.310 nan 0.000 0.458 326 L N 0.000 121.197 121.223 -0.043 0.000 2.949 326 L HA 0.000 4.342 4.340 0.003 0.000 0.249 326 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 326 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502