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 2ihp_1_B DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPNVSHPET KAVGDNDPID VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSSDSKGI DLTNVTLPDT DATA SEQUENCE PTYSKAASDA IPPASLKADA PIDKSIDKWF FIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.551 174.700 -0.249 0.000 1.109 1 T CA 0.000 61.976 62.100 -0.207 0.000 1.349 1 T CB 0.000 68.825 68.868 -0.071 0.000 0.612 2 Y N 2.468 122.795 120.300 0.045 0.000 2.308 2 Y HA 0.615 5.165 4.550 -0.000 0.000 0.329 2 Y C 1.438 177.384 175.900 0.077 0.000 1.111 2 Y CA -0.426 57.707 58.100 0.055 0.000 1.179 2 Y CB 1.211 39.700 38.460 0.048 0.000 1.201 2 Y HN 0.807 nan 8.280 nan 0.000 0.483 3 T N -2.070 112.631 114.554 0.246 0.000 2.742 3 T HA 0.773 5.122 4.350 -0.000 0.000 0.282 3 T C -0.324 174.488 174.700 0.186 0.000 1.025 3 T CA -1.008 61.204 62.100 0.186 0.000 1.020 3 T CB 1.576 70.511 68.868 0.112 0.000 1.317 3 T HN 0.526 nan 8.240 nan 0.000 0.538 4 T N -1.170 113.478 114.554 0.157 0.000 2.885 4 T HA 0.671 5.021 4.350 -0.000 0.000 0.285 4 T C -0.619 174.148 174.700 0.112 0.000 1.019 4 T CA -1.010 61.177 62.100 0.144 0.000 1.010 4 T CB 1.740 70.708 68.868 0.166 0.000 1.022 4 T HN 0.891 nan 8.240 nan 0.000 0.466 5 R N 1.903 122.478 120.500 0.124 0.000 2.337 5 R HA 0.366 4.706 4.340 -0.000 0.000 0.319 5 R C -0.710 175.665 176.300 0.125 0.000 0.954 5 R CA -0.532 55.635 56.100 0.112 0.000 0.840 5 R CB 1.188 31.550 30.300 0.102 0.000 1.164 5 R HN 0.837 nan 8.270 nan 0.000 0.472 6 Q N 5.381 125.236 119.800 0.092 0.000 2.271 6 Q HA 0.317 4.657 4.340 -0.000 0.000 0.258 6 Q C -0.764 175.290 176.000 0.091 0.000 0.936 6 Q CA -0.753 55.095 55.803 0.075 0.000 0.909 6 Q CB 1.144 29.953 28.738 0.119 0.000 1.253 6 Q HN 0.518 nan 8.270 nan 0.000 0.440 7 I N 4.070 124.687 120.570 0.078 0.000 2.339 7 I HA 0.505 4.675 4.170 -0.000 0.000 0.290 7 I C 0.894 177.091 176.117 0.134 0.000 0.994 7 I CA 0.457 61.816 61.300 0.099 0.000 1.191 7 I CB 0.119 38.184 38.000 0.110 0.000 1.343 7 I HN 0.945 nan 8.210 nan 0.000 0.458 8 G N 5.138 114.020 108.800 0.136 0.000 2.693 8 G HA2 0.039 3.999 3.960 -0.000 0.000 0.226 8 G HA3 0.039 3.999 3.960 -0.000 0.000 0.226 8 G C -0.376 174.642 174.900 0.198 0.000 1.354 8 G CA -0.249 44.944 45.100 0.155 0.000 0.873 8 G HN 1.042 nan 8.290 nan 0.000 0.562 9 A N -0.143 122.769 122.820 0.152 0.000 2.301 9 A HA 0.706 5.026 4.320 -0.000 0.000 0.312 9 A C 0.640 178.201 177.584 -0.039 0.000 1.182 9 A CA 0.540 52.624 52.037 0.078 0.000 0.826 9 A CB 0.854 19.876 19.000 0.038 0.000 1.134 9 A HN 1.043 nan 8.150 nan 0.000 0.501 10 K N 1.922 122.157 120.400 -0.276 0.000 2.469 10 K HA -0.018 4.302 4.320 -0.000 0.000 0.274 10 K C -0.195 176.177 176.600 -0.380 0.000 0.983 10 K CA 0.613 56.400 56.287 -0.832 0.000 0.974 10 K CB 0.027 32.174 32.500 -0.588 0.000 0.913 10 K HN 0.807 nan 8.250 nan 0.000 0.493 11 N N 0.685 119.166 118.700 -0.365 0.000 2.818 11 N HA -0.154 4.586 4.740 -0.000 0.000 0.250 11 N C -0.892 174.631 175.510 0.023 0.000 1.108 11 N CA 1.451 54.473 53.050 -0.047 0.000 0.745 11 N CB -1.863 36.678 38.487 0.089 0.000 1.104 11 N HN 0.845 nan 8.380 nan 0.000 0.557 12 T N -3.538 111.016 114.554 -0.000 0.000 2.901 12 T HA 0.675 5.024 4.350 -0.000 0.000 0.293 12 T C 1.340 176.092 174.700 0.086 0.000 1.084 12 T CA -0.965 61.170 62.100 0.060 0.000 1.008 12 T CB 1.596 70.504 68.868 0.067 0.000 1.170 12 T HN -0.037 nan 8.240 nan 0.000 0.509 13 L N 0.142 121.411 121.223 0.076 0.000 2.201 13 L HA 0.025 4.365 4.340 -0.000 0.000 0.212 13 L C 2.295 179.216 176.870 0.084 0.000 1.105 13 L CA 1.210 56.092 54.840 0.069 0.000 0.775 13 L CB -0.465 41.626 42.059 0.054 0.000 0.913 13 L HN 0.714 nan 8.230 nan 0.000 0.440 14 E N -1.238 119.022 120.200 0.100 0.000 2.371 14 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 14 E C 0.113 176.797 176.600 0.139 0.000 1.012 14 E CA -0.021 56.439 56.400 0.101 0.000 0.860 14 E CB -0.082 29.673 29.700 0.091 0.000 0.811 14 E HN 0.265 nan 8.360 nan 0.000 0.502 15 Y N 2.332 122.643 120.300 0.019 0.000 2.717 15 Y HA 0.015 4.565 4.550 0.000 0.000 0.330 15 Y C -0.266 175.631 175.900 -0.004 0.000 1.217 15 Y CA 0.125 58.234 58.100 0.015 0.000 1.506 15 Y CB 0.227 38.693 38.460 0.009 0.000 1.268 15 Y HN -0.253 nan 8.280 nan 0.000 0.561 16 K N 4.636 124.819 120.400 -0.362 0.000 2.502 16 K HA 0.644 4.964 4.320 -0.000 0.000 0.257 16 K C -1.818 174.454 176.600 -0.548 0.000 0.938 16 K CA -1.102 54.906 56.287 -0.464 0.000 0.819 16 K CB 2.527 34.885 32.500 -0.237 0.000 1.333 16 K HN 0.342 nan 8.250 nan 0.000 0.434 17 V N 3.112 122.694 119.914 -0.553 0.000 2.443 17 V HA 0.333 4.453 4.120 -0.000 0.000 0.293 17 V C -1.311 174.619 176.094 -0.273 0.000 1.021 17 V CA -0.859 61.255 62.300 -0.311 0.000 0.848 17 V CB 0.588 32.255 31.823 -0.261 0.000 0.998 17 V HN 0.596 nan 8.190 nan 0.000 0.424 18 Y N 4.175 124.430 120.300 -0.076 0.000 2.334 18 Y HA 0.567 5.117 4.550 -0.000 0.000 0.328 18 Y C 0.523 176.420 175.900 -0.005 0.000 1.130 18 Y CA -0.652 57.427 58.100 -0.035 0.000 1.163 18 Y CB 1.264 39.715 38.460 -0.014 0.000 1.207 18 Y HN 0.446 nan 8.280 nan 0.000 0.471 19 I N 3.192 123.848 120.570 0.144 0.000 2.395 19 I HA 0.193 4.363 4.170 -0.000 0.000 0.289 19 I C -0.272 175.952 176.117 0.177 0.000 1.023 19 I CA -0.232 61.139 61.300 0.117 0.000 1.350 19 I CB 0.785 38.789 38.000 0.007 0.000 1.409 19 I HN 0.586 nan 8.210 nan 0.000 0.507 20 E N 5.913 126.233 120.200 0.199 0.000 2.207 20 E HA 0.437 4.787 4.350 -0.000 0.000 0.270 20 E C -0.837 175.913 176.600 0.250 0.000 0.927 20 E CA -1.023 55.485 56.400 0.181 0.000 0.799 20 E CB 2.576 32.347 29.700 0.120 0.000 1.172 20 E HN 0.364 nan 8.360 nan 0.000 0.404 21 K N 2.149 122.653 120.400 0.174 0.000 2.345 21 K HA 0.135 4.455 4.320 -0.000 0.000 0.255 21 K C -1.041 175.566 176.600 0.011 0.000 0.934 21 K CA -0.425 55.891 56.287 0.049 0.000 0.801 21 K CB 0.858 33.368 32.500 0.017 0.000 1.137 21 K HN 0.435 nan 8.250 nan 0.000 0.424 22 D N 3.181 123.565 120.400 -0.027 0.000 2.837 22 D HA -0.189 4.450 4.640 -0.000 0.000 0.230 22 D C 0.597 176.900 176.300 0.004 0.000 1.152 22 D CA 1.606 55.597 54.000 -0.015 0.000 0.736 22 D CB -1.410 39.381 40.800 -0.016 0.000 1.084 22 D HN 1.096 nan 8.370 nan 0.000 0.429 23 G N -0.522 108.288 108.800 0.018 0.000 2.155 23 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.257 23 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.257 23 G C 0.163 175.073 174.900 0.016 0.000 0.983 23 G CA 0.875 45.987 45.100 0.020 0.000 0.676 23 G HN 0.502 nan 8.290 nan 0.000 0.528 24 K N 0.521 120.936 120.400 0.024 0.000 2.345 24 K HA 0.472 4.792 4.320 -0.000 0.000 0.255 24 K C -2.837 173.785 176.600 0.038 0.000 0.934 24 K CA -2.271 54.025 56.287 0.013 0.000 0.801 24 K CB 2.615 35.119 32.500 0.007 0.000 1.137 24 K HN -0.085 nan 8.250 nan 0.000 0.424 25 P HA -0.061 nan 4.420 nan 0.000 0.266 25 P C -0.704 176.649 177.300 0.089 0.000 1.195 25 P CA -0.336 62.794 63.100 0.050 0.000 0.768 25 P CB 0.617 32.276 31.700 -0.068 0.000 0.838 26 V N -0.180 119.819 119.914 0.142 0.000 3.126 26 V HA 0.633 4.753 4.120 -0.000 0.000 0.314 26 V C -0.060 176.126 176.094 0.154 0.000 1.138 26 V CA -1.099 61.290 62.300 0.148 0.000 1.034 26 V CB 1.817 33.746 31.823 0.178 0.000 1.075 26 V HN 0.425 nan 8.190 nan 0.000 0.442 27 S N 1.114 116.906 115.700 0.154 0.000 2.488 27 S HA 0.477 4.947 4.470 -0.000 0.000 0.278 27 S C 1.305 175.948 174.600 0.071 0.000 1.259 27 S CA 0.089 58.370 58.200 0.135 0.000 1.061 27 S CB 0.640 63.953 63.200 0.189 0.000 0.910 27 S HN 1.705 nan 8.310 nan 0.000 0.491 28 A N 5.582 128.417 122.820 0.024 0.000 2.067 28 A HA 0.071 4.391 4.320 -0.000 0.000 0.219 28 A C 1.547 179.110 177.584 -0.036 0.000 1.158 28 A CA 0.805 52.815 52.037 -0.045 0.000 0.661 28 A CB -0.511 18.436 19.000 -0.088 0.000 0.801 28 A HN 0.872 nan 8.150 nan 0.000 0.452 29 F N -0.227 119.567 119.950 -0.259 0.000 2.220 29 F HA 0.109 4.636 4.527 -0.000 0.000 0.290 29 F C 2.006 177.616 175.800 -0.317 0.000 1.080 29 F CA 1.451 59.220 58.000 -0.386 0.000 1.318 29 F CB -0.536 38.063 39.000 -0.669 0.000 1.063 29 F HN 0.431 nan 8.300 nan 0.000 0.498 30 H N -2.236 116.982 119.070 0.247 0.000 2.604 30 H HA 0.134 4.690 4.556 -0.000 0.000 0.273 30 H C 0.975 176.420 175.328 0.195 0.000 0.971 30 H CA 0.660 56.861 56.048 0.255 0.000 1.249 30 H CB 0.456 30.367 29.762 0.249 0.000 1.449 30 H HN 0.064 nan 8.280 nan 0.000 0.512 31 D N 0.408 120.943 120.400 0.224 0.000 2.389 31 D HA 0.111 4.751 4.640 -0.000 0.000 0.206 31 D C 0.183 176.561 176.300 0.130 0.000 1.055 31 D CA 0.270 54.389 54.000 0.197 0.000 0.856 31 D CB 0.896 41.816 40.800 0.199 0.000 0.957 31 D HN 0.304 nan 8.370 nan 0.000 0.509 32 I N 2.885 123.473 120.570 0.030 0.000 2.352 32 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 32 I C -2.267 173.825 176.117 -0.043 0.000 1.036 32 I CA -1.952 59.322 61.300 -0.042 0.000 1.336 32 I CB 1.201 39.068 38.000 -0.222 0.000 1.407 32 I HN -0.390 nan 8.210 nan 0.000 0.497 33 P HA -0.043 nan 4.420 nan 0.000 0.268 33 P C 0.570 177.799 177.300 -0.118 0.000 1.204 33 P CA -0.288 62.805 63.100 -0.012 0.000 0.768 33 P CB 0.724 32.459 31.700 0.059 0.000 0.842 34 L N 4.272 125.356 121.223 -0.233 0.000 2.042 34 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 34 L C 0.191 176.774 176.870 -0.480 0.000 1.076 34 L CA 1.814 56.391 54.840 -0.437 0.000 0.749 34 L CB -1.007 40.607 42.059 -0.742 0.000 0.893 34 L HN 0.266 nan 8.230 nan 0.000 0.432 35 Y N -1.264 118.910 120.300 -0.209 0.000 2.330 35 Y HA 0.509 5.059 4.550 -0.000 0.000 0.336 35 Y C 1.117 176.915 175.900 -0.170 0.000 1.036 35 Y CA -0.218 57.720 58.100 -0.271 0.000 1.125 35 Y CB 1.263 39.541 38.460 -0.304 0.000 1.194 35 Y HN 0.024 nan 8.280 nan 0.000 0.469 36 A N 1.369 124.172 122.820 -0.029 0.000 1.975 36 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 36 A C 0.201 177.771 177.584 -0.024 0.000 1.170 36 A CA 1.366 53.398 52.037 -0.007 0.000 0.656 36 A CB 0.082 19.075 19.000 -0.012 0.000 0.821 36 A HN 0.648 nan 8.150 nan 0.000 0.449 37 D N -1.405 118.958 120.400 -0.061 0.000 2.323 37 D HA 0.195 4.835 4.640 -0.000 0.000 0.242 37 D C 0.403 176.594 176.300 -0.181 0.000 1.347 37 D CA -0.388 53.551 54.000 -0.101 0.000 0.988 37 D CB 0.930 41.674 40.800 -0.093 0.000 1.314 37 D HN 0.104 nan 8.370 nan 0.000 0.564 38 K N 2.031 122.270 120.400 -0.269 0.000 2.057 38 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 38 K C 1.048 177.373 176.600 -0.460 0.000 1.049 38 K CA 1.525 57.436 56.287 -0.626 0.000 0.931 38 K CB 0.355 32.412 32.500 -0.737 0.000 0.714 38 K HN 0.166 nan 8.250 nan 0.000 0.440 39 E N 0.299 120.331 120.200 -0.280 0.000 2.204 39 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 39 E C 0.744 177.243 176.600 -0.167 0.000 0.989 39 E CA 1.314 57.592 56.400 -0.203 0.000 0.824 39 E CB 0.017 29.632 29.700 -0.142 0.000 0.756 39 E HN 0.433 nan 8.360 nan 0.000 0.477 40 N N 0.437 119.039 118.700 -0.164 0.000 2.235 40 N HA 0.089 4.829 4.740 -0.000 0.000 0.209 40 N C -0.715 174.699 175.510 -0.160 0.000 1.122 40 N CA -0.102 52.871 53.050 -0.129 0.000 0.845 40 N CB 0.395 38.823 38.487 -0.097 0.000 1.004 40 N HN -0.019 nan 8.380 nan 0.000 0.499 41 N N 1.017 119.571 118.700 -0.243 0.000 2.740 41 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 41 N C -1.130 174.056 175.510 -0.540 0.000 1.062 41 N CA 0.760 53.585 53.050 -0.376 0.000 0.704 41 N CB -0.822 37.567 38.487 -0.163 0.000 0.968 41 N HN 0.275 nan 8.380 nan 0.000 0.547 42 I N 0.971 121.293 120.570 -0.414 0.000 2.315 42 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 42 I C 0.815 176.671 176.117 -0.436 0.000 1.006 42 I CA -0.314 60.804 61.300 -0.305 0.000 1.265 42 I CB -0.102 37.818 38.000 -0.133 0.000 1.387 42 I HN -0.083 nan 8.210 nan 0.000 0.475 43 F N 4.381 124.216 119.950 -0.192 0.000 2.432 43 F HA 0.389 4.916 4.527 -0.000 0.000 0.329 43 F C 0.958 176.622 175.800 -0.226 0.000 1.076 43 F CA -0.740 57.008 58.000 -0.420 0.000 1.018 43 F CB 0.980 39.428 39.000 -0.920 0.000 1.201 43 F HN 0.356 nan 8.300 nan 0.000 0.489 44 N N 3.015 121.690 118.700 -0.043 0.000 2.422 44 N HA 0.219 4.959 4.740 -0.000 0.000 0.264 44 N C -0.797 174.770 175.510 0.095 0.000 1.063 44 N CA -0.133 52.917 53.050 0.001 0.000 0.959 44 N CB 1.404 39.859 38.487 -0.053 0.000 1.087 44 N HN 0.618 nan 8.380 nan 0.000 0.483 45 M N 2.707 122.372 119.600 0.108 0.000 2.238 45 M HA 0.282 4.762 4.480 -0.000 0.000 0.350 45 M C -1.098 175.144 176.300 -0.097 0.000 1.138 45 M CA -0.761 54.580 55.300 0.069 0.000 1.040 45 M CB 1.027 33.623 32.600 -0.007 0.000 1.639 45 M HN 0.030 nan 8.290 nan 0.000 0.451 46 V N 6.096 125.920 119.914 -0.149 0.000 2.385 46 V HA 0.211 4.331 4.120 -0.000 0.000 0.269 46 V C -0.114 175.841 176.094 -0.231 0.000 1.043 46 V CA -0.604 61.574 62.300 -0.202 0.000 0.906 46 V CB 1.025 32.727 31.823 -0.201 0.000 0.995 46 V HN 0.658 nan 8.190 nan 0.000 0.467 47 V N 5.613 125.384 119.914 -0.238 0.000 2.530 47 V HA 0.207 4.327 4.120 -0.000 0.000 0.282 47 V C 0.873 176.853 176.094 -0.190 0.000 1.048 47 V CA 0.059 62.217 62.300 -0.236 0.000 0.997 47 V CB 1.151 32.812 31.823 -0.269 0.000 0.987 47 V HN 0.986 nan 8.190 nan 0.000 0.477 48 E N 3.866 123.968 120.200 -0.164 0.000 2.175 48 E HA 0.341 4.690 4.350 -0.000 0.000 0.195 48 E C -0.133 176.411 176.600 -0.094 0.000 0.934 48 E CA 0.352 56.685 56.400 -0.111 0.000 0.870 48 E CB 0.650 30.299 29.700 -0.085 0.000 0.838 48 E HN 0.570 nan 8.360 nan 0.000 0.474 49 I N 2.491 122.983 120.570 -0.130 0.000 2.439 49 I HA 0.287 4.456 4.170 -0.000 0.000 0.283 49 I C -2.618 173.400 176.117 -0.165 0.000 1.023 49 I CA -2.629 58.552 61.300 -0.198 0.000 1.100 49 I CB 2.033 39.731 38.000 -0.502 0.000 1.238 49 I HN -0.216 nan 8.210 nan 0.000 0.445 50 P HA 0.095 nan 4.420 nan 0.000 0.269 50 P C -0.400 176.831 177.300 -0.115 0.000 1.215 50 P CA -0.443 62.608 63.100 -0.082 0.000 0.780 50 P CB 0.534 32.229 31.700 -0.009 0.000 0.898 51 R N 2.534 122.916 120.500 -0.196 0.000 2.583 51 R HA -0.079 4.261 4.340 -0.000 0.000 0.274 51 R C -0.047 176.129 176.300 -0.205 0.000 0.998 51 R CA 0.398 56.274 56.100 -0.374 0.000 1.081 51 R CB -0.249 29.613 30.300 -0.731 0.000 0.940 51 R HN 0.543 nan 8.270 nan 0.000 0.413 52 W N 0.657 121.894 121.300 -0.106 0.000 2.829 52 W HA -0.250 4.410 4.660 0.001 0.000 0.293 52 W C 0.039 176.350 176.519 -0.345 0.000 1.133 52 W CA 1.016 58.191 57.345 -0.283 0.000 0.572 52 W CB -2.832 26.492 29.460 -0.227 0.000 2.175 52 W HN 0.712 nan 8.180 nan 0.000 1.311 53 T N -2.626 111.954 114.554 0.043 0.000 2.937 53 T HA 0.622 4.972 4.350 -0.000 0.000 0.283 53 T C 0.984 175.803 174.700 0.199 0.000 1.012 53 T CA -0.128 62.018 62.100 0.077 0.000 0.997 53 T CB 2.311 71.222 68.868 0.071 0.000 1.136 53 T HN 0.002 nan 8.240 nan 0.000 0.551 54 N N -0.337 118.517 118.700 0.256 0.000 2.419 54 N HA 0.199 4.939 4.740 -0.000 0.000 0.216 54 N C 0.680 176.422 175.510 0.388 0.000 1.118 54 N CA -0.037 53.245 53.050 0.386 0.000 0.850 54 N CB 0.403 39.128 38.487 0.397 0.000 1.292 54 N HN 0.861 nan 8.380 nan 0.000 0.467 55 A N 2.053 125.050 122.820 0.294 0.000 2.548 55 A HA 0.012 4.332 4.320 -0.000 0.000 0.247 55 A C 0.667 178.216 177.584 -0.058 0.000 1.067 55 A CA 0.360 52.355 52.037 -0.068 0.000 0.757 55 A CB 0.207 19.142 19.000 -0.108 0.000 0.996 55 A HN -0.073 nan 8.150 nan 0.000 0.504 56 K N 4.053 124.389 120.400 -0.107 0.000 2.187 56 K HA 0.250 4.570 4.320 -0.000 0.000 0.242 56 K C -0.690 175.881 176.600 -0.048 0.000 1.179 56 K CA 0.174 56.452 56.287 -0.016 0.000 1.097 56 K CB -0.619 31.915 32.500 0.057 0.000 1.634 56 K HN 0.692 nan 8.250 nan 0.000 0.335 57 L N 3.549 124.741 121.223 -0.053 0.000 2.349 57 L HA 0.263 4.603 4.340 -0.000 0.000 0.275 57 L C 0.722 177.573 176.870 -0.032 0.000 1.115 57 L CA -0.071 54.756 54.840 -0.021 0.000 0.820 57 L CB 0.596 42.669 42.059 0.025 0.000 1.135 57 L HN 0.454 nan 8.230 nan 0.000 0.445 58 E N 3.123 123.298 120.200 -0.041 0.000 2.366 58 E HA 0.423 4.773 4.350 -0.000 0.000 0.278 58 E C -0.956 175.585 176.600 -0.099 0.000 0.923 58 E CA -0.970 55.397 56.400 -0.055 0.000 0.761 58 E CB 1.893 31.580 29.700 -0.021 0.000 1.231 58 E HN 0.380 nan 8.360 nan 0.000 0.443 59 I N 2.018 122.506 120.570 -0.137 0.000 2.821 59 I HA -0.041 4.129 4.170 -0.000 0.000 0.294 59 I C 0.006 176.043 176.117 -0.133 0.000 1.210 59 I CA 0.815 62.014 61.300 -0.168 0.000 1.430 59 I CB 0.304 38.157 38.000 -0.244 0.000 1.356 59 I HN 0.492 nan 8.210 nan 0.000 0.563 60 T N 7.359 121.851 114.554 -0.104 0.000 2.747 60 T HA 0.162 4.511 4.350 -0.000 0.000 0.301 60 T C 1.078 175.788 174.700 0.016 0.000 0.952 60 T CA -0.660 61.411 62.100 -0.049 0.000 0.983 60 T CB 0.830 69.662 68.868 -0.061 0.000 0.930 60 T HN 0.522 nan 8.240 nan 0.000 0.494 61 K N 1.932 122.365 120.400 0.056 0.000 2.148 61 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 61 K C 1.245 177.950 176.600 0.174 0.000 1.050 61 K CA 1.190 57.590 56.287 0.188 0.000 0.942 61 K CB 0.179 32.815 32.500 0.226 0.000 0.724 61 K HN 0.451 nan 8.250 nan 0.000 0.446 62 E N 0.534 120.798 120.200 0.107 0.000 2.479 62 E HA 0.008 4.358 4.350 -0.000 0.000 0.193 62 E C -0.375 176.268 176.600 0.070 0.000 1.049 62 E CA 0.126 56.578 56.400 0.087 0.000 0.870 62 E CB 0.441 30.183 29.700 0.070 0.000 0.944 62 E HN 0.121 nan 8.360 nan 0.000 0.492 63 E N 0.371 120.611 120.200 0.066 0.000 2.179 63 E HA 0.209 4.559 4.350 -0.000 0.000 0.275 63 E C -0.789 175.863 176.600 0.086 0.000 0.945 63 E CA -0.628 55.807 56.400 0.059 0.000 0.792 63 E CB 0.895 30.608 29.700 0.021 0.000 1.125 63 E HN -0.178 nan 8.360 nan 0.000 0.397 64 T N 5.742 120.356 114.554 0.101 0.000 2.867 64 T HA 0.126 4.476 4.350 -0.000 0.000 0.297 64 T C 0.813 175.619 174.700 0.177 0.000 0.989 64 T CA 0.296 62.468 62.100 0.120 0.000 1.159 64 T CB -0.110 68.814 68.868 0.095 0.000 0.928 64 T HN 0.679 nan 8.240 nan 0.000 0.538 65 L N 1.596 122.921 121.223 0.169 0.000 4.884 65 L HA -0.299 4.041 4.340 -0.000 0.000 0.430 65 L C 0.509 177.457 176.870 0.131 0.000 1.087 65 L CA 0.385 55.340 54.840 0.191 0.000 1.033 65 L CB -2.272 39.939 42.059 0.253 0.000 2.030 65 L HN 0.918 nan 8.230 nan 0.000 0.762 66 N N -2.388 116.357 118.700 0.075 0.000 2.714 66 N HA -0.127 4.613 4.740 -0.000 0.000 0.253 66 N C -2.127 173.305 175.510 -0.130 0.000 1.024 66 N CA 0.639 53.690 53.050 0.002 0.000 0.726 66 N CB -0.800 37.724 38.487 0.061 0.000 0.908 66 N HN 0.460 nan 8.380 nan 0.000 0.542 67 P HA 0.069 nan 4.420 nan 0.000 0.272 67 P C 0.284 177.372 177.300 -0.353 0.000 1.230 67 P CA 0.014 62.774 63.100 -0.566 0.000 0.788 67 P CB 0.847 31.806 31.700 -1.234 0.000 0.949 68 I N 2.149 122.519 120.570 -0.332 0.000 2.471 68 I HA 0.223 4.393 4.170 -0.000 0.000 0.286 68 I C 0.655 176.610 176.117 -0.270 0.000 1.079 68 I CA 0.130 61.284 61.300 -0.243 0.000 1.398 68 I CB -0.087 37.796 38.000 -0.195 0.000 1.403 68 I HN 0.131 nan 8.210 nan 0.000 0.530 69 I N 5.448 125.920 120.570 -0.163 0.000 2.769 69 I HA 0.236 4.406 4.170 -0.000 0.000 0.298 69 I C -0.273 175.832 176.117 -0.021 0.000 1.128 69 I CA -0.821 60.417 61.300 -0.102 0.000 1.031 69 I CB 2.195 40.139 38.000 -0.093 0.000 1.235 69 I HN 0.530 nan 8.210 nan 0.000 0.423 70 Q N 3.201 123.027 119.800 0.043 0.000 2.313 70 Q HA 0.040 4.380 4.340 -0.000 0.000 0.266 70 Q C -0.583 175.394 176.000 -0.038 0.000 0.989 70 Q CA -0.150 55.647 55.803 -0.011 0.000 0.890 70 Q CB 0.870 29.578 28.738 -0.049 0.000 1.200 70 Q HN 0.433 nan 8.270 nan 0.000 0.396 71 D N 1.588 121.958 120.400 -0.049 0.000 2.378 71 D HA 0.109 4.749 4.640 -0.000 0.000 0.238 71 D C -0.746 175.527 176.300 -0.045 0.000 1.180 71 D CA 0.432 54.413 54.000 -0.032 0.000 0.895 71 D CB 0.816 41.608 40.800 -0.012 0.000 1.192 71 D HN 0.605 nan 8.370 nan 0.000 0.438 72 T N -0.872 113.670 114.554 -0.019 0.000 2.906 72 T HA 0.558 4.908 4.350 -0.000 0.000 0.295 72 T C -0.726 173.976 174.700 0.002 0.000 1.075 72 T CA -1.127 60.967 62.100 -0.010 0.000 1.005 72 T CB 1.733 70.602 68.868 0.002 0.000 1.136 72 T HN 0.339 nan 8.240 nan 0.000 0.498 73 K N 0.840 121.246 120.400 0.010 0.000 2.507 73 K HA 0.376 4.696 4.320 -0.000 0.000 0.252 73 K C -0.441 176.171 176.600 0.019 0.000 0.943 73 K CA -0.766 55.528 56.287 0.012 0.000 0.808 73 K CB 0.762 33.268 32.500 0.010 0.000 1.142 73 K HN 0.802 nan 8.250 nan 0.000 0.426 74 K N 2.432 122.842 120.400 0.016 0.000 3.016 74 K HA -0.255 4.064 4.320 -0.000 0.000 0.262 74 K C 0.526 177.139 176.600 0.023 0.000 1.043 74 K CA 0.845 57.144 56.287 0.019 0.000 0.761 74 K CB -1.638 30.873 32.500 0.019 0.000 1.230 74 K HN 1.183 nan 8.250 nan 0.000 0.485 75 G N -0.449 108.365 108.800 0.023 0.000 2.179 75 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 75 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 75 G C -0.094 174.826 174.900 0.032 0.000 0.977 75 G CA 0.870 45.986 45.100 0.026 0.000 0.641 75 G HN 0.268 nan 8.290 nan 0.000 0.533 76 K N 0.182 120.604 120.400 0.037 0.000 2.138 76 K HA 0.716 5.036 4.320 -0.000 0.000 0.263 76 K C 0.853 177.481 176.600 0.047 0.000 0.965 76 K CA -0.756 55.564 56.287 0.055 0.000 0.868 76 K CB 1.216 33.758 32.500 0.070 0.000 1.083 76 K HN 0.203 nan 8.250 nan 0.000 0.443 77 L N 2.528 123.785 121.223 0.057 0.000 2.578 77 L HA 0.029 4.369 4.340 -0.000 0.000 0.279 77 L C 0.787 177.632 176.870 -0.042 0.000 1.227 77 L CA 0.297 55.121 54.840 -0.027 0.000 0.900 77 L CB 0.118 42.173 42.059 -0.006 0.000 1.144 77 L HN 0.441 nan 8.230 nan 0.000 0.496 78 R N 3.495 123.893 120.500 -0.170 0.000 2.229 78 R HA 0.455 4.795 4.340 -0.000 0.000 0.328 78 R C -1.480 174.659 176.300 -0.268 0.000 1.009 78 R CA -0.439 55.605 56.100 -0.093 0.000 0.864 78 R CB 0.596 30.869 30.300 -0.045 0.000 1.085 78 R HN 0.324 nan 8.270 nan 0.000 0.453 79 F N 3.457 123.447 119.950 0.067 0.000 2.507 79 F HA 0.307 4.834 4.527 0.000 0.000 0.325 79 F C 0.075 175.931 175.800 0.093 0.000 1.116 79 F CA -0.939 57.117 58.000 0.094 0.000 0.930 79 F CB 1.955 41.007 39.000 0.087 0.000 1.146 79 F HN 0.109 nan 8.300 nan 0.000 0.447 80 V N 4.808 124.904 119.914 0.304 0.000 2.637 80 V HA 0.223 4.343 4.120 -0.000 0.000 0.296 80 V C 0.456 176.657 176.094 0.179 0.000 1.046 80 V CA -0.625 61.796 62.300 0.201 0.000 1.066 80 V CB 0.305 32.282 31.823 0.256 0.000 0.968 80 V HN 0.556 nan 8.190 nan 0.000 0.483 81 R N 3.147 123.674 120.500 0.044 0.000 2.560 81 R HA 0.301 4.640 4.340 -0.000 0.000 0.270 81 R C -0.151 176.237 176.300 0.146 0.000 1.074 81 R CA -0.533 55.618 56.100 0.085 0.000 1.140 81 R CB 0.124 30.338 30.300 -0.142 0.000 1.073 81 R HN 0.691 nan 8.270 nan 0.000 0.527 82 N N -0.041 118.845 118.700 0.310 0.000 2.430 82 N HA 0.136 4.876 4.740 -0.000 0.000 0.265 82 N C -0.869 174.934 175.510 0.488 0.000 1.100 82 N CA -0.054 53.229 53.050 0.389 0.000 0.961 82 N CB 0.609 39.281 38.487 0.308 0.000 1.075 82 N HN 0.322 nan 8.380 nan 0.000 0.478 83 C N 3.447 122.958 119.300 0.350 0.000 2.264 83 C HA 0.256 4.716 4.460 -0.000 0.000 0.322 83 C C 0.209 175.272 174.990 0.121 0.000 1.210 83 C CA -1.089 58.041 59.018 0.185 0.000 1.539 83 C CB -1.394 26.333 27.740 -0.021 0.000 2.167 83 C HN 0.689 nan 8.230 nan 0.000 0.463 84 F N 7.124 126.797 119.950 -0.461 0.000 2.629 84 F HA 0.193 4.719 4.527 -0.001 0.000 0.377 84 F C -1.041 174.401 175.800 -0.596 0.000 1.101 84 F CA -0.965 56.433 58.000 -1.002 0.000 1.301 84 F CB 0.870 38.675 39.000 -1.991 0.000 1.062 84 F HN 0.472 nan 8.300 nan 0.000 0.583 85 P HA 0.074 nan 4.420 nan 0.000 0.254 85 P C -1.027 176.036 177.300 -0.394 0.000 1.494 85 P CA 0.227 62.401 63.100 -1.543 0.000 0.961 85 P CB -0.278 30.564 31.700 -1.430 0.000 1.493 86 H N -0.457 118.739 119.070 0.209 0.000 2.482 86 H HA 0.331 4.886 4.556 -0.000 0.000 0.344 86 H C 0.042 175.677 175.328 0.512 0.000 1.151 86 H CA -0.364 55.906 56.048 0.370 0.000 1.300 86 H CB 0.965 30.961 29.762 0.391 0.000 1.494 86 H HN 0.088 nan 8.280 nan 0.000 0.542 87 H N 1.564 120.879 119.070 0.408 0.000 2.685 87 H HA 0.339 4.895 4.556 -0.000 0.000 0.307 87 H C 0.612 176.171 175.328 0.384 0.000 1.017 87 H CA -0.172 56.005 56.048 0.215 0.000 1.237 87 H CB 0.066 29.797 29.762 -0.051 0.000 1.409 87 H HN 1.019 nan 8.280 nan 0.000 0.488 88 G N 3.180 112.200 108.800 0.367 0.000 2.574 88 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.282 88 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.282 88 G C -0.805 174.322 174.900 0.377 0.000 1.257 88 G CA 0.175 45.457 45.100 0.304 0.000 0.956 88 G HN 0.629 nan 8.290 nan 0.000 0.560 89 Y N 0.793 121.137 120.300 0.074 0.000 2.411 89 Y HA 0.413 4.962 4.550 -0.000 0.000 0.333 89 Y C 1.883 177.479 175.900 -0.506 0.000 1.186 89 Y CA 0.545 58.410 58.100 -0.390 0.000 1.381 89 Y CB 0.785 39.009 38.460 -0.394 0.000 1.273 89 Y HN 0.612 nan 8.280 nan 0.000 0.546 90 I N -0.175 119.893 120.570 -0.836 0.000 3.928 90 I HA 0.266 4.436 4.170 -0.000 0.000 0.335 90 I C -0.279 175.244 176.117 -0.990 0.000 1.325 90 I CA 0.085 60.920 61.300 -0.774 0.000 1.107 90 I CB -0.125 37.462 38.000 -0.689 0.000 1.014 90 I HN 0.435 nan 8.210 nan 0.000 0.400 91 H N 0.535 119.372 119.070 -0.389 0.000 2.865 91 H HA 0.423 4.979 4.556 0.000 0.000 0.372 91 H C -0.685 174.502 175.328 -0.236 0.000 1.173 91 H CA -1.018 54.861 56.048 -0.283 0.000 1.147 91 H CB 0.787 30.442 29.762 -0.178 0.000 1.805 91 H HN 0.035 nan 8.280 nan 0.000 0.553 92 N N 1.348 119.988 118.700 -0.100 0.000 2.452 92 N HA -0.015 4.725 4.740 -0.000 0.000 0.266 92 N C -0.767 174.702 175.510 -0.068 0.000 1.209 92 N CA 0.424 53.407 53.050 -0.112 0.000 0.929 92 N CB 0.456 38.858 38.487 -0.141 0.000 1.063 92 N HN 0.461 nan 8.380 nan 0.000 0.472 93 Y N 1.174 121.338 120.300 -0.227 0.000 2.364 93 Y HA 0.627 5.177 4.550 -0.000 0.000 0.340 93 Y C 0.506 176.249 175.900 -0.262 0.000 0.975 93 Y CA -0.222 57.736 58.100 -0.236 0.000 1.089 93 Y CB 1.127 39.405 38.460 -0.303 0.000 1.192 93 Y HN 0.596 nan 8.280 nan 0.000 0.454 94 G N 2.091 110.447 108.800 -0.740 0.000 2.529 94 G HA2 0.672 4.632 3.960 -0.000 0.000 0.238 94 G HA3 0.672 4.632 3.960 -0.000 0.000 0.238 94 G C -1.955 172.553 174.900 -0.653 0.000 1.207 94 G CA -0.273 44.500 45.100 -0.544 0.000 0.928 94 G HN 1.042 nan 8.290 nan 0.000 0.495 95 A N -1.115 121.411 122.820 -0.490 0.000 2.587 95 A HA 0.785 5.105 4.320 -0.000 0.000 0.293 95 A C -1.625 175.733 177.584 -0.376 0.000 1.087 95 A CA -0.690 51.064 52.037 -0.471 0.000 0.692 95 A CB 0.869 19.664 19.000 -0.342 0.000 1.291 95 A HN 0.718 nan 8.150 nan 0.000 0.407 96 F N 2.191 121.967 119.950 -0.290 0.000 2.411 96 F HA 0.399 4.926 4.527 -0.000 0.000 0.350 96 F C -1.605 174.048 175.800 -0.244 0.000 1.114 96 F CA -1.924 55.906 58.000 -0.283 0.000 1.135 96 F CB 1.584 40.376 39.000 -0.347 0.000 1.120 96 F HN 0.357 nan 8.300 nan 0.000 0.495 97 P HA -0.017 nan 4.420 nan 0.000 0.272 97 P C -0.983 176.165 177.300 -0.253 0.000 1.240 97 P CA 0.031 63.059 63.100 -0.120 0.000 0.791 97 P CB 0.693 32.309 31.700 -0.141 0.000 0.978 98 Q N -2.673 116.822 119.800 -0.509 0.000 2.494 98 Q HA -0.147 4.193 4.340 -0.000 0.000 0.272 98 Q C -0.050 175.659 176.000 -0.485 0.000 1.145 98 Q CA 1.043 55.962 55.803 -1.473 0.000 0.943 98 Q CB -2.678 25.254 28.738 -1.343 0.000 1.338 98 Q HN 0.812 nan 8.270 nan 0.000 0.492 99 T N -3.652 110.900 114.554 -0.003 0.000 2.906 99 T HA 0.733 5.083 4.350 -0.000 0.000 0.295 99 T C -1.473 173.603 174.700 0.628 0.000 1.075 99 T CA -0.782 61.525 62.100 0.345 0.000 1.005 99 T CB 2.463 71.457 68.868 0.210 0.000 1.136 99 T HN 0.321 nan 8.240 nan 0.000 0.498 100 W N 1.186 122.707 121.300 0.368 0.000 3.439 100 W HA 0.439 5.099 4.660 -0.000 0.000 0.323 100 W C -1.405 175.276 176.519 0.271 0.000 1.174 100 W CA -0.859 56.702 57.345 0.360 0.000 1.224 100 W CB 1.636 31.365 29.460 0.448 0.000 1.348 100 W HN 0.723 nan 8.180 nan 0.000 0.498 101 E N 3.778 124.009 120.200 0.052 0.000 1.932 101 E HA 0.007 4.357 4.350 -0.000 0.000 0.275 101 E C -0.296 176.045 176.600 -0.431 0.000 1.159 101 E CA -0.061 56.293 56.400 -0.078 0.000 0.905 101 E CB 0.550 30.205 29.700 -0.074 0.000 1.059 101 E HN 0.290 nan 8.360 nan 0.000 0.400 102 D N 4.492 124.693 120.400 -0.333 0.000 2.451 102 D HA -0.040 4.600 4.640 -0.000 0.000 0.254 102 D C -1.508 174.584 176.300 -0.345 0.000 1.204 102 D CA -1.561 52.033 54.000 -0.676 0.000 0.896 102 D CB 0.954 41.576 40.800 -0.297 0.000 1.136 102 D HN 0.144 nan 8.370 nan 0.000 0.499 103 P HA 0.042 nan 4.420 nan 0.000 0.255 103 P C 0.147 177.398 177.300 -0.082 0.000 1.248 103 P CA 0.147 63.139 63.100 -0.180 0.000 0.807 103 P CB 0.485 32.114 31.700 -0.119 0.000 1.150 104 N N 0.138 118.777 118.700 -0.102 0.000 2.236 104 N HA 0.091 4.831 4.740 -0.000 0.000 0.196 104 N C 0.511 176.005 175.510 -0.027 0.000 1.114 104 N CA 0.273 53.305 53.050 -0.029 0.000 0.859 104 N CB 1.247 39.740 38.487 0.009 0.000 0.982 104 N HN 0.168 nan 8.380 nan 0.000 0.493 105 V N -2.962 116.927 119.914 -0.042 0.000 3.007 105 V HA 0.538 4.658 4.120 -0.000 0.000 0.311 105 V C 0.043 176.139 176.094 0.003 0.000 1.120 105 V CA -1.092 61.178 62.300 -0.049 0.000 0.980 105 V CB 1.905 33.657 31.823 -0.119 0.000 1.033 105 V HN -0.107 nan 8.190 nan 0.000 0.429 106 S N 1.834 117.540 115.700 0.010 0.000 2.499 106 S HA 0.363 4.833 4.470 -0.000 0.000 0.275 106 S C -0.055 174.583 174.600 0.064 0.000 1.257 106 S CA -0.376 57.865 58.200 0.069 0.000 1.050 106 S CB -0.334 62.886 63.200 0.033 0.000 0.937 106 S HN 0.883 nan 8.310 nan 0.000 0.490 107 H N 6.077 125.154 119.070 0.012 0.000 2.690 107 H HA 0.177 4.733 4.556 -0.000 0.000 0.314 107 H C -1.434 173.935 175.328 0.069 0.000 1.069 107 H CA -1.817 54.271 56.048 0.067 0.000 1.436 107 H CB 1.218 31.047 29.762 0.112 0.000 1.462 107 H HN 0.594 nan 8.280 nan 0.000 0.511 108 P HA -0.106 nan 4.420 nan 0.000 0.223 108 P C 0.623 178.021 177.300 0.162 0.000 1.151 108 P CA 0.920 64.100 63.100 0.135 0.000 0.787 108 P CB 0.469 32.240 31.700 0.119 0.000 0.788 109 E N -0.262 120.091 120.200 0.255 0.000 2.216 109 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 109 E C 1.741 178.306 176.600 -0.058 0.000 0.988 109 E CA 1.734 58.293 56.400 0.264 0.000 0.834 109 E CB -0.719 29.366 29.700 0.642 0.000 0.772 109 E HN 0.400 nan 8.360 nan 0.000 0.479 110 T N -3.264 111.245 114.554 -0.075 0.000 2.975 110 T HA 0.016 4.366 4.350 -0.000 0.000 0.257 110 T C 0.632 175.259 174.700 -0.121 0.000 1.003 110 T CA 0.187 62.161 62.100 -0.209 0.000 0.932 110 T CB 0.101 68.786 68.868 -0.304 0.000 1.087 110 T HN 0.038 nan 8.240 nan 0.000 0.512 111 K N 0.087 120.466 120.400 -0.035 0.000 3.071 111 K HA -0.033 4.287 4.320 -0.000 0.000 0.265 111 K C -0.223 176.361 176.600 -0.026 0.000 1.060 111 K CA 0.712 56.990 56.287 -0.015 0.000 0.767 111 K CB -3.323 29.161 32.500 -0.027 0.000 1.241 111 K HN 1.860 nan 8.250 nan 0.000 0.486 112 A N -0.749 122.058 122.820 -0.022 0.000 2.539 112 A HA 0.806 5.126 4.320 -0.000 0.000 0.296 112 A C 0.398 177.988 177.584 0.010 0.000 1.073 112 A CA -0.450 51.561 52.037 -0.042 0.000 0.700 112 A CB 1.836 20.767 19.000 -0.116 0.000 1.296 112 A HN 1.787 nan 8.150 nan 0.000 0.405 113 V N 0.297 120.215 119.914 0.007 0.000 3.139 113 V HA 0.599 4.719 4.120 -0.000 0.000 0.307 113 V C 0.901 176.937 176.094 -0.098 0.000 1.095 113 V CA 0.139 62.465 62.300 0.043 0.000 1.160 113 V CB 0.116 31.941 31.823 0.003 0.000 1.003 113 V HN 1.532 nan 8.190 nan 0.000 0.489 114 G N 1.506 110.239 108.800 -0.112 0.000 2.606 114 G HA2 0.264 4.224 3.960 -0.000 0.000 0.252 114 G HA3 0.264 4.224 3.960 -0.000 0.000 0.252 114 G C 0.469 175.262 174.900 -0.180 0.000 1.206 114 G CA 0.305 45.230 45.100 -0.291 0.000 0.861 114 G HN 1.135 nan 8.290 nan 0.000 0.561 115 D N -0.804 119.500 120.400 -0.159 0.000 2.336 115 D HA -0.065 4.575 4.640 -0.000 0.000 0.229 115 D C 1.038 177.328 176.300 -0.015 0.000 1.061 115 D CA -0.026 53.928 54.000 -0.077 0.000 0.875 115 D CB -0.204 40.561 40.800 -0.058 0.000 0.904 115 D HN 0.416 nan 8.370 nan 0.000 0.525 116 N N -0.312 118.355 118.700 -0.056 0.000 2.948 116 N HA -0.156 4.583 4.740 -0.000 0.000 0.239 116 N C -1.389 174.347 175.510 0.377 0.000 0.954 116 N CA 1.185 54.308 53.050 0.121 0.000 0.941 116 N CB -0.987 37.629 38.487 0.215 0.000 1.101 116 N HN 0.285 nan 8.380 nan 0.000 0.579 117 D N -0.827 119.701 120.400 0.213 0.000 2.374 117 D HA 0.504 5.144 4.640 -0.000 0.000 0.239 117 D C -2.380 174.036 176.300 0.194 0.000 0.991 117 D CA -1.408 52.697 54.000 0.175 0.000 0.960 117 D CB 0.827 41.647 40.800 0.033 0.000 1.284 117 D HN -0.060 nan 8.370 nan 0.000 0.512 118 P HA 0.030 nan 4.420 nan 0.000 0.267 118 P C 0.110 177.392 177.300 -0.029 0.000 1.201 118 P CA -0.069 63.024 63.100 -0.011 0.000 0.775 118 P CB 0.568 32.110 31.700 -0.263 0.000 0.854 119 I N 2.313 122.880 120.570 -0.004 0.000 2.648 119 I HA -0.013 4.157 4.170 -0.000 0.000 0.284 119 I C 0.223 176.182 176.117 -0.263 0.000 1.153 119 I CA 0.253 61.510 61.300 -0.071 0.000 1.426 119 I CB 0.272 38.258 38.000 -0.024 0.000 1.381 119 I HN 0.247 nan 8.210 nan 0.000 0.571 120 D N 6.662 126.890 120.400 -0.286 0.000 2.264 120 D HA 0.367 5.007 4.640 -0.000 0.000 0.249 120 D C -0.687 175.244 176.300 -0.615 0.000 1.070 120 D CA -0.068 53.648 54.000 -0.472 0.000 0.912 120 D CB 2.063 42.649 40.800 -0.356 0.000 1.193 120 D HN 0.140 nan 8.370 nan 0.000 0.427 121 V N 2.231 121.668 119.914 -0.795 0.000 2.638 121 V HA 0.319 4.439 4.120 -0.000 0.000 0.306 121 V C -0.163 175.549 176.094 -0.636 0.000 1.052 121 V CA -0.803 61.032 62.300 -0.776 0.000 0.885 121 V CB 1.873 33.086 31.823 -1.016 0.000 0.999 121 V HN 0.312 nan 8.190 nan 0.000 0.424 122 L N 4.118 125.048 121.223 -0.488 0.000 2.277 122 L HA 0.587 4.927 4.340 -0.000 0.000 0.284 122 L C 0.031 176.713 176.870 -0.313 0.000 1.028 122 L CA -0.240 54.349 54.840 -0.418 0.000 0.835 122 L CB 1.336 43.005 42.059 -0.650 0.000 1.215 122 L HN 0.581 nan 8.230 nan 0.000 0.425 123 E N 4.758 124.827 120.200 -0.220 0.000 2.134 123 E HA 0.201 4.551 4.350 -0.000 0.000 0.278 123 E C 0.330 176.848 176.600 -0.137 0.000 0.959 123 E CA -0.404 55.891 56.400 -0.175 0.000 0.783 123 E CB 1.884 31.488 29.700 -0.160 0.000 1.095 123 E HN 0.723 nan 8.360 nan 0.000 0.399 124 I N 1.523 121.988 120.570 -0.176 0.000 3.956 124 I HA 0.399 4.568 4.170 -0.000 0.000 0.333 124 I C 0.846 176.878 176.117 -0.142 0.000 1.302 124 I CA -0.557 60.606 61.300 -0.229 0.000 1.122 124 I CB 0.408 38.103 38.000 -0.508 0.000 1.013 124 I HN 0.290 nan 8.210 nan 0.000 0.405 125 G N 1.988 110.756 108.800 -0.054 0.000 2.684 125 G HA2 0.095 4.055 3.960 -0.000 0.000 0.255 125 G HA3 0.095 4.055 3.960 -0.000 0.000 0.255 125 G C 0.772 175.713 174.900 0.069 0.000 1.219 125 G CA 0.255 45.393 45.100 0.064 0.000 0.901 125 G HN 0.613 nan 8.290 nan 0.000 0.548 126 E N -1.154 119.106 120.200 0.099 0.000 2.107 126 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 126 E C 0.629 177.249 176.600 0.033 0.000 0.982 126 E CA 0.936 57.384 56.400 0.079 0.000 0.809 126 E CB -0.277 29.474 29.700 0.086 0.000 0.756 126 E HN 0.254 nan 8.360 nan 0.000 0.459 127 T N 1.943 116.512 114.554 0.026 0.000 2.869 127 T HA 0.315 4.665 4.350 -0.000 0.000 0.295 127 T C 0.283 174.976 174.700 -0.012 0.000 0.987 127 T CA -0.459 61.656 62.100 0.026 0.000 1.109 127 T CB 0.918 69.809 68.868 0.040 0.000 0.932 127 T HN 0.086 nan 8.240 nan 0.000 0.518 128 I N 2.932 123.502 120.570 0.000 0.000 2.471 128 I HA 0.324 4.494 4.170 -0.000 0.000 0.286 128 I C 1.015 177.144 176.117 0.021 0.000 1.079 128 I CA -0.418 60.866 61.300 -0.026 0.000 1.398 128 I CB 0.541 38.553 38.000 0.021 0.000 1.403 128 I HN 0.684 nan 8.210 nan 0.000 0.530 129 A N 6.932 129.738 122.820 -0.022 0.000 2.249 129 A HA 0.599 4.919 4.320 -0.000 0.000 0.281 129 A C -0.776 176.841 177.584 0.055 0.000 1.127 129 A CA -0.142 51.878 52.037 -0.029 0.000 0.833 129 A CB 0.476 19.395 19.000 -0.136 0.000 1.140 129 A HN 0.694 nan 8.150 nan 0.000 0.502 130 Y N -2.705 117.588 120.300 -0.012 0.000 2.536 130 Y HA 0.654 5.204 4.550 -0.000 0.000 0.347 130 Y C 0.010 175.908 175.900 -0.003 0.000 1.000 130 Y CA -0.997 57.105 58.100 0.004 0.000 1.051 130 Y CB 0.428 38.901 38.460 0.023 0.000 1.259 130 Y HN 0.445 nan 8.280 nan 0.000 0.468 131 T N 2.679 117.324 114.554 0.152 0.000 2.867 131 T HA 0.375 4.725 4.350 -0.000 0.000 0.297 131 T C 1.128 175.877 174.700 0.081 0.000 0.989 131 T CA 1.501 63.642 62.100 0.069 0.000 1.159 131 T CB 0.067 69.022 68.868 0.144 0.000 0.928 131 T HN 1.481 nan 8.240 nan 0.000 0.538 132 G N 2.797 111.563 108.800 -0.057 0.000 2.176 132 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.253 132 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.253 132 G C 0.138 174.966 174.900 -0.120 0.000 0.979 132 G CA 0.212 45.282 45.100 -0.050 0.000 0.641 132 G HN 0.825 nan 8.290 nan 0.000 0.530 133 Q N 0.450 119.992 119.800 -0.430 0.000 2.330 133 Q HA 0.419 4.758 4.340 -0.000 0.000 0.279 133 Q C -0.029 175.778 176.000 -0.322 0.000 1.024 133 Q CA 0.007 55.408 55.803 -0.670 0.000 0.900 133 Q CB 0.720 28.682 28.738 -1.294 0.000 1.221 133 Q HN 0.289 nan 8.270 nan 0.000 0.396 134 V N 5.826 125.628 119.914 -0.187 0.000 2.333 134 V HA 0.291 4.411 4.120 -0.000 0.000 0.274 134 V C -0.284 175.767 176.094 -0.071 0.000 1.028 134 V CA -0.422 61.786 62.300 -0.154 0.000 0.851 134 V CB 0.818 32.500 31.823 -0.235 0.000 1.000 134 V HN 0.783 nan 8.190 nan 0.000 0.456 135 K N 3.779 124.130 120.400 -0.082 0.000 2.295 135 K HA 0.856 5.176 4.320 -0.000 0.000 0.239 135 K C -1.086 175.517 176.600 0.005 0.000 0.991 135 K CA -1.162 55.105 56.287 -0.032 0.000 0.845 135 K CB 1.806 34.271 32.500 -0.058 0.000 1.197 135 K HN 0.304 nan 8.250 nan 0.000 0.441 136 Q N 0.889 120.703 119.800 0.023 0.000 2.307 136 Q HA 0.432 4.772 4.340 -0.000 0.000 0.262 136 Q C -0.940 175.088 176.000 0.047 0.000 0.961 136 Q CA -0.761 55.063 55.803 0.036 0.000 0.882 136 Q CB 2.069 30.823 28.738 0.025 0.000 1.264 136 Q HN 0.569 nan 8.270 nan 0.000 0.446 137 V N -0.943 119.025 119.914 0.091 0.000 2.962 137 V HA 0.747 4.867 4.120 -0.000 0.000 0.313 137 V C -1.121 175.069 176.094 0.160 0.000 1.099 137 V CA -1.230 61.139 62.300 0.115 0.000 0.971 137 V CB 2.107 34.015 31.823 0.142 0.000 1.028 137 V HN 0.742 nan 8.190 nan 0.000 0.430 138 K N 2.815 123.291 120.400 0.127 0.000 2.159 138 K HA 0.862 5.182 4.320 -0.000 0.000 0.266 138 K C -0.170 176.537 176.600 0.177 0.000 0.975 138 K CA -0.182 56.195 56.287 0.150 0.000 0.865 138 K CB 2.031 34.575 32.500 0.073 0.000 1.087 138 K HN 1.207 nan 8.250 nan 0.000 0.446 139 A N 3.845 126.816 122.820 0.251 0.000 2.363 139 A HA 0.324 4.644 4.320 -0.000 0.000 0.270 139 A C 0.554 178.194 177.584 0.092 0.000 1.121 139 A CA -0.719 51.415 52.037 0.162 0.000 0.800 139 A CB 0.022 19.132 19.000 0.184 0.000 1.052 139 A HN 0.898 nan 8.150 nan 0.000 0.493 140 L N 1.852 123.098 121.223 0.037 0.000 2.685 140 L HA 0.439 4.779 4.340 -0.000 0.000 0.235 140 L C 1.140 178.019 176.870 0.016 0.000 1.070 140 L CA 0.651 55.505 54.840 0.024 0.000 0.888 140 L CB 0.273 42.331 42.059 -0.001 0.000 1.203 140 L HN 0.885 nan 8.230 nan 0.000 0.499 141 G N -0.186 108.614 108.800 -0.000 0.000 2.340 141 G HA2 0.481 4.441 3.960 -0.000 0.000 0.299 141 G HA3 0.481 4.441 3.960 -0.000 0.000 0.299 141 G C -2.177 172.718 174.900 -0.008 0.000 1.291 141 G CA -0.333 44.767 45.100 -0.000 0.000 0.841 141 G HN -0.135 nan 8.290 nan 0.000 0.500 142 I N -0.557 120.022 120.570 0.014 0.000 2.787 142 I HA 0.618 4.788 4.170 -0.000 0.000 0.294 142 I C -1.255 174.962 176.117 0.167 0.000 1.365 142 I CA -1.016 60.329 61.300 0.076 0.000 1.029 142 I CB 2.080 40.123 38.000 0.071 0.000 1.313 142 I HN 0.600 nan 8.210 nan 0.000 0.431 143 M N 5.950 125.693 119.600 0.238 0.000 2.456 143 M HA 0.561 5.041 4.480 -0.000 0.000 0.324 143 M C -0.297 176.226 176.300 0.371 0.000 1.124 143 M CA -0.668 54.806 55.300 0.290 0.000 0.959 143 M CB 2.105 34.834 32.600 0.215 0.000 1.692 143 M HN 0.628 nan 8.290 nan 0.000 0.444 144 A N 3.514 126.490 122.820 0.261 0.000 3.016 144 A HA 0.465 4.785 4.320 -0.000 0.000 0.303 144 A C -0.679 176.722 177.584 -0.305 0.000 1.507 144 A CA -0.478 51.346 52.037 -0.355 0.000 1.196 144 A CB -0.430 18.258 19.000 -0.521 0.000 1.169 144 A HN 0.728 nan 8.150 nan 0.000 0.544 145 L N 2.446 123.413 121.223 -0.426 0.000 2.416 145 L HA 0.275 4.615 4.340 -0.000 0.000 0.272 145 L C -0.433 176.085 176.870 -0.586 0.000 1.161 145 L CA 0.030 54.384 54.840 -0.810 0.000 0.845 145 L CB 0.521 42.117 42.059 -0.771 0.000 1.119 145 L HN 0.418 nan 8.230 nan 0.000 0.464 146 L N 4.983 125.891 121.223 -0.524 0.000 2.264 146 L HA 0.301 4.641 4.340 -0.000 0.000 0.287 146 L C -0.585 176.121 176.870 -0.274 0.000 1.039 146 L CA -0.202 54.428 54.840 -0.350 0.000 0.829 146 L CB 0.649 42.544 42.059 -0.274 0.000 1.211 146 L HN 0.626 nan 8.230 nan 0.000 0.427 147 D N 4.329 124.605 120.400 -0.207 0.000 2.412 147 D HA 0.170 4.810 4.640 -0.000 0.000 0.224 147 D C 0.326 176.572 176.300 -0.089 0.000 1.093 147 D CA -0.042 53.896 54.000 -0.103 0.000 0.850 147 D CB 0.631 41.414 40.800 -0.029 0.000 1.046 147 D HN 0.536 nan 8.370 nan 0.000 0.507 148 E N 2.500 122.647 120.200 -0.088 0.000 2.360 148 E HA -0.253 4.097 4.350 -0.000 0.000 0.238 148 E C 0.824 177.373 176.600 -0.085 0.000 1.186 148 E CA 0.542 56.892 56.400 -0.082 0.000 0.719 148 E CB -1.479 28.180 29.700 -0.069 0.000 1.236 148 E HN 0.914 nan 8.360 nan 0.000 0.386 149 G N -0.081 108.656 108.800 -0.105 0.000 2.159 149 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.256 149 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.256 149 G C -0.058 174.769 174.900 -0.122 0.000 0.977 149 G CA 0.697 45.733 45.100 -0.106 0.000 0.652 149 G HN 0.401 nan 8.290 nan 0.000 0.531 150 E N 0.433 120.549 120.200 -0.139 0.000 2.212 150 E HA 0.475 4.825 4.350 -0.000 0.000 0.268 150 E C -0.237 176.220 176.600 -0.239 0.000 0.902 150 E CA -0.658 55.646 56.400 -0.160 0.000 0.779 150 E CB 1.214 30.841 29.700 -0.121 0.000 1.172 150 E HN 0.077 nan 8.360 nan 0.000 0.409 151 T N 2.066 116.434 114.554 -0.311 0.000 2.831 151 T HA 0.002 4.352 4.350 -0.000 0.000 0.291 151 T C -0.207 174.263 174.700 -0.384 0.000 0.981 151 T CA 0.642 62.468 62.100 -0.457 0.000 1.174 151 T CB -0.100 68.386 68.868 -0.636 0.000 0.929 151 T HN 0.378 nan 8.240 nan 0.000 0.532 152 D N 3.057 123.215 120.400 -0.403 0.000 2.968 152 D HA 0.192 4.832 4.640 -0.000 0.000 0.301 152 D C -0.679 175.500 176.300 -0.202 0.000 1.226 152 D CA -0.640 53.219 54.000 -0.234 0.000 0.746 152 D CB 0.025 40.708 40.800 -0.194 0.000 1.278 152 D HN 0.497 nan 8.370 nan 0.000 0.544 153 W N 1.971 123.177 121.300 -0.157 0.000 2.293 153 W HA 0.130 4.790 4.660 -0.000 0.000 0.342 153 W C 0.867 177.268 176.519 -0.197 0.000 1.274 153 W CA -0.047 57.225 57.345 -0.123 0.000 1.290 153 W CB 0.650 30.075 29.460 -0.058 0.000 1.176 153 W HN -0.135 nan 8.180 nan 0.000 0.570 154 K N 3.084 123.521 120.400 0.062 0.000 2.483 154 K HA 0.353 4.673 4.320 -0.000 0.000 0.256 154 K C -0.947 175.584 176.600 -0.114 0.000 0.961 154 K CA -0.925 55.270 56.287 -0.153 0.000 0.873 154 K CB 1.205 33.514 32.500 -0.318 0.000 1.107 154 K HN 0.184 nan 8.250 nan 0.000 0.432 155 V N 4.527 124.310 119.914 -0.219 0.000 2.530 155 V HA 0.187 4.307 4.120 -0.000 0.000 0.282 155 V C 0.610 176.554 176.094 -0.251 0.000 1.048 155 V CA -0.581 61.590 62.300 -0.216 0.000 0.997 155 V CB 0.669 32.305 31.823 -0.312 0.000 0.987 155 V HN 0.475 nan 8.190 nan 0.000 0.477 156 I N 4.612 125.080 120.570 -0.169 0.000 2.325 156 I HA 0.678 4.848 4.170 -0.000 0.000 0.291 156 I C 0.426 176.460 176.117 -0.138 0.000 1.019 156 I CA 0.123 61.315 61.300 -0.179 0.000 1.302 156 I CB 0.704 38.624 38.000 -0.132 0.000 1.401 156 I HN 0.748 nan 8.210 nan 0.000 0.485 157 A N 7.200 129.925 122.820 -0.159 0.000 2.566 157 A HA 0.896 5.216 4.320 -0.000 0.000 0.292 157 A C -1.249 176.276 177.584 -0.098 0.000 1.112 157 A CA -0.579 51.407 52.037 -0.085 0.000 0.707 157 A CB 2.292 21.260 19.000 -0.053 0.000 1.302 157 A HN 0.636 nan 8.150 nan 0.000 0.409 158 I N 0.448 120.993 120.570 -0.040 0.000 2.619 158 I HA 0.311 4.480 4.170 -0.000 0.000 0.292 158 I C -1.005 175.111 176.117 -0.001 0.000 1.100 158 I CA -0.530 60.747 61.300 -0.040 0.000 1.043 158 I CB 1.785 39.767 38.000 -0.029 0.000 1.239 158 I HN 0.757 nan 8.210 nan 0.000 0.420 159 D N 6.686 127.082 120.400 -0.007 0.000 2.487 159 D HA -0.014 4.626 4.640 -0.000 0.000 0.243 159 D C 1.418 177.727 176.300 0.015 0.000 1.154 159 D CA 0.304 54.307 54.000 0.005 0.000 0.876 159 D CB 0.875 41.673 40.800 -0.003 0.000 1.161 159 D HN 0.548 nan 8.370 nan 0.000 0.478 160 I N 1.196 121.777 120.570 0.018 0.000 2.700 160 I HA -0.181 3.989 4.170 -0.000 0.000 0.261 160 I C 0.928 177.052 176.117 0.012 0.000 1.219 160 I CA 0.906 62.215 61.300 0.014 0.000 1.463 160 I CB -0.326 37.681 38.000 0.010 0.000 1.092 160 I HN 0.196 nan 8.210 nan 0.000 0.452 161 N N 0.923 119.632 118.700 0.015 0.000 2.412 161 N HA -0.019 4.721 4.740 -0.000 0.000 0.184 161 N C 0.436 175.957 175.510 0.018 0.000 1.101 161 N CA -0.103 52.957 53.050 0.017 0.000 0.881 161 N CB 0.054 38.554 38.487 0.022 0.000 0.969 161 N HN 0.446 nan 8.380 nan 0.000 0.459 162 D N 1.214 121.626 120.400 0.020 0.000 2.455 162 D HA -0.004 4.636 4.640 -0.000 0.000 0.241 162 D C -1.557 174.752 176.300 0.015 0.000 1.138 162 D CA -1.614 52.403 54.000 0.028 0.000 0.877 162 D CB 1.356 42.185 40.800 0.048 0.000 1.187 162 D HN -0.011 nan 8.370 nan 0.000 0.451 163 P HA -0.118 nan 4.420 nan 0.000 0.217 163 P C 1.287 178.566 177.300 -0.036 0.000 1.148 163 P CA 0.968 64.064 63.100 -0.008 0.000 0.828 163 P CB 0.201 31.898 31.700 -0.005 0.000 0.783 164 L N -2.128 119.070 121.223 -0.042 0.000 2.558 164 L HA 0.100 4.440 4.340 -0.000 0.000 0.225 164 L C 2.274 179.089 176.870 -0.092 0.000 1.128 164 L CA 0.312 55.081 54.840 -0.118 0.000 0.868 164 L CB -0.719 41.256 42.059 -0.139 0.000 1.006 164 L HN -0.061 nan 8.230 nan 0.000 0.454 165 A N 1.471 124.274 122.820 -0.028 0.000 1.903 165 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 165 A C -0.176 177.389 177.584 -0.030 0.000 1.191 165 A CA 1.823 53.852 52.037 -0.013 0.000 0.638 165 A CB -1.735 17.266 19.000 0.001 0.000 0.823 165 A HN 0.274 nan 8.150 nan 0.000 0.451 166 P HA -0.107 nan 4.420 nan 0.000 0.222 166 P C 0.899 178.173 177.300 -0.044 0.000 1.147 166 P CA 1.328 64.408 63.100 -0.033 0.000 0.790 166 P CB -0.016 31.666 31.700 -0.030 0.000 0.780 167 K N -1.311 119.028 120.400 -0.102 0.000 2.393 167 K HA 0.153 4.473 4.320 -0.000 0.000 0.193 167 K C 0.249 176.802 176.600 -0.078 0.000 1.026 167 K CA 0.137 56.346 56.287 -0.131 0.000 1.064 167 K CB 0.107 32.390 32.500 -0.361 0.000 0.833 167 K HN 0.181 nan 8.250 nan 0.000 0.521 168 L N 1.790 122.986 121.223 -0.044 0.000 2.295 168 L HA 0.261 4.601 4.340 -0.000 0.000 0.281 168 L C 0.360 177.257 176.870 0.045 0.000 1.018 168 L CA -0.391 54.473 54.840 0.041 0.000 0.841 168 L CB 1.003 43.098 42.059 0.061 0.000 1.218 168 L HN 0.074 nan 8.230 nan 0.000 0.424 169 N N 0.407 119.144 118.700 0.062 0.000 2.266 169 N HA 0.134 4.874 4.740 -0.000 0.000 0.217 169 N C -0.373 175.168 175.510 0.053 0.000 1.211 169 N CA 0.074 53.153 53.050 0.049 0.000 0.881 169 N CB 1.416 39.927 38.487 0.041 0.000 1.153 169 N HN 0.505 nan 8.380 nan 0.000 0.489 170 D N -0.436 120.001 120.400 0.062 0.000 2.626 170 D HA 0.218 4.858 4.640 -0.000 0.000 0.278 170 D C 0.629 176.963 176.300 0.057 0.000 1.211 170 D CA -0.664 53.367 54.000 0.053 0.000 0.903 170 D CB 1.855 42.683 40.800 0.047 0.000 1.408 170 D HN -0.255 nan 8.370 nan 0.000 0.454 171 I N 1.424 122.018 120.570 0.040 0.000 2.361 171 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 171 I C 1.532 177.679 176.117 0.049 0.000 1.133 171 I CA 1.754 63.072 61.300 0.031 0.000 1.413 171 I CB -0.168 37.837 38.000 0.008 0.000 1.073 171 I HN 0.366 nan 8.210 nan 0.000 0.424 172 E N 0.450 120.680 120.200 0.051 0.000 2.204 172 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 172 E C 1.765 178.421 176.600 0.092 0.000 0.990 172 E CA 1.274 57.707 56.400 0.055 0.000 0.821 172 E CB -0.339 29.386 29.700 0.042 0.000 0.750 172 E HN 0.512 nan 8.360 nan 0.000 0.477 173 D N -0.157 120.323 120.400 0.133 0.000 2.219 173 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 173 D C 1.846 178.345 176.300 0.332 0.000 0.970 173 D CA 0.606 54.751 54.000 0.241 0.000 0.851 173 D CB -0.018 40.937 40.800 0.258 0.000 0.943 173 D HN 0.080 nan 8.370 nan 0.000 0.488 174 V N 0.992 121.048 119.914 0.236 0.000 2.343 174 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 174 V C 2.443 178.712 176.094 0.293 0.000 1.051 174 V CA 1.547 64.011 62.300 0.274 0.000 1.036 174 V CB -0.370 31.493 31.823 0.068 0.000 0.654 174 V HN 0.063 nan 8.190 nan 0.000 0.451 175 E N 0.548 120.845 120.200 0.162 0.000 2.150 175 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 175 E C 2.176 178.819 176.600 0.073 0.000 0.985 175 E CA 1.379 57.847 56.400 0.113 0.000 0.814 175 E CB -0.248 29.487 29.700 0.059 0.000 0.752 175 E HN 0.570 nan 8.360 nan 0.000 0.466 176 K N -1.156 119.265 120.400 0.034 0.000 2.025 176 K HA -0.151 4.168 4.320 -0.000 0.000 0.207 176 K C 1.422 177.846 176.600 -0.292 0.000 1.049 176 K CA 1.468 57.654 56.287 -0.168 0.000 0.933 176 K CB -0.170 32.160 32.500 -0.282 0.000 0.714 176 K HN 0.225 nan 8.250 nan 0.000 0.438 177 Y N -1.501 118.838 120.300 0.065 0.000 2.497 177 Y HA 0.137 4.687 4.550 -0.000 0.000 0.265 177 Y C 0.150 175.841 175.900 -0.348 0.000 1.111 177 Y CA -0.047 57.975 58.100 -0.131 0.000 1.288 177 Y CB 0.667 39.022 38.460 -0.175 0.000 1.082 177 Y HN -0.076 nan 8.280 nan 0.000 0.536 178 F N 1.236 121.270 119.950 0.140 0.000 2.597 178 F HA 0.361 4.888 4.527 -0.000 0.000 0.336 178 F C -2.573 173.266 175.800 0.065 0.000 1.432 178 F CA -3.171 54.889 58.000 0.100 0.000 1.120 178 F CB 0.139 39.199 39.000 0.099 0.000 1.253 178 F HN -0.206 nan 8.300 nan 0.000 0.546 179 P HA 0.152 nan 4.420 nan 0.000 0.263 179 P C 0.990 178.356 177.300 0.109 0.000 1.195 179 P CA 1.186 64.346 63.100 0.099 0.000 0.762 179 P CB 1.259 32.983 31.700 0.040 0.000 0.799 180 G N 2.445 111.305 108.800 0.100 0.000 2.217 180 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.246 180 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.246 180 G C 0.619 175.588 174.900 0.115 0.000 0.990 180 G CA 0.257 45.414 45.100 0.096 0.000 0.627 180 G HN 0.540 nan 8.290 nan 0.000 0.522 181 L N 0.929 122.238 121.223 0.143 0.000 2.056 181 L HA 0.305 4.645 4.340 -0.000 0.000 0.207 181 L C 2.702 179.637 176.870 0.108 0.000 1.078 181 L CA 2.497 57.419 54.840 0.137 0.000 0.749 181 L CB -0.497 41.660 42.059 0.163 0.000 0.901 181 L HN 0.411 nan 8.230 nan 0.000 0.433 182 L N -0.854 120.418 121.223 0.082 0.000 2.093 182 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 182 L C 2.781 179.671 176.870 0.034 0.000 1.085 182 L CA 1.395 56.263 54.840 0.046 0.000 0.755 182 L CB -0.537 41.530 42.059 0.014 0.000 0.904 182 L HN 0.281 nan 8.230 nan 0.000 0.435 183 R N 0.276 120.802 120.500 0.043 0.000 2.081 183 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 183 R C 2.348 178.694 176.300 0.078 0.000 1.131 183 R CA 1.422 57.545 56.100 0.039 0.000 0.960 183 R CB -0.230 30.099 30.300 0.047 0.000 0.856 183 R HN 0.341 nan 8.270 nan 0.000 0.436 184 A N -0.189 122.698 122.820 0.111 0.000 1.933 184 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 184 A C 2.114 179.762 177.584 0.106 0.000 1.175 184 A CA 1.954 54.079 52.037 0.147 0.000 0.628 184 A CB -0.751 18.355 19.000 0.178 0.000 0.814 184 A HN 0.432 nan 8.150 nan 0.000 0.444 185 T N 0.098 114.736 114.554 0.141 0.000 2.746 185 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 185 T C 1.907 176.822 174.700 0.359 0.000 1.039 185 T CA 1.681 63.950 62.100 0.282 0.000 1.142 185 T CB -0.459 68.581 68.868 0.286 0.000 0.866 185 T HN 0.746 nan 8.240 nan 0.000 0.444 186 N N 0.952 119.733 118.700 0.134 0.000 2.069 186 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 186 N C 1.883 177.549 175.510 0.261 0.000 1.031 186 N CA 1.784 54.839 53.050 0.007 0.000 0.852 186 N CB -0.120 38.224 38.487 -0.238 0.000 1.018 186 N HN 0.534 nan 8.380 nan 0.000 0.423 187 E N -1.036 119.281 120.200 0.194 0.000 2.051 187 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 187 E C 1.776 178.496 176.600 0.200 0.000 0.991 187 E CA 1.217 57.736 56.400 0.198 0.000 0.799 187 E CB -0.378 29.442 29.700 0.201 0.000 0.748 187 E HN 0.598 nan 8.360 nan 0.000 0.449 188 W N -0.008 121.251 121.300 -0.069 0.000 2.335 188 W HA -0.193 4.467 4.660 -0.001 0.000 0.311 188 W C 1.798 178.174 176.519 -0.238 0.000 1.213 188 W CA 1.801 58.968 57.345 -0.298 0.000 1.274 188 W CB -0.383 28.709 29.460 -0.613 0.000 1.148 188 W HN 0.091 nan 8.180 nan 0.000 0.498 189 F N -0.020 120.184 119.950 0.424 0.000 2.407 189 F HA -0.018 4.510 4.527 0.000 0.000 0.299 189 F C 2.437 178.405 175.800 0.280 0.000 1.097 189 F CA 1.207 59.402 58.000 0.324 0.000 1.422 189 F CB -0.501 38.692 39.000 0.322 0.000 1.067 189 F HN -0.256 nan 8.300 nan 0.000 0.539 190 R N 0.504 121.251 120.500 0.412 0.000 2.075 190 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 190 R C 2.081 178.440 176.300 0.098 0.000 1.126 190 R CA 1.873 58.118 56.100 0.241 0.000 0.963 190 R CB -0.418 30.027 30.300 0.241 0.000 0.858 190 R HN 0.423 nan 8.270 nan 0.000 0.435 191 I N -2.104 118.482 120.570 0.026 0.000 3.941 191 I HA 0.046 4.216 4.170 -0.000 0.000 0.321 191 I C 1.711 177.689 176.117 -0.231 0.000 1.284 191 I CA -0.066 61.181 61.300 -0.090 0.000 1.226 191 I CB -0.116 37.843 38.000 -0.068 0.000 1.045 191 I HN 0.022 nan 8.210 nan 0.000 0.420 192 Y N 2.228 122.186 120.300 -0.570 0.000 2.403 192 Y HA 0.073 4.623 4.550 -0.000 0.000 0.291 192 Y C 1.671 177.260 175.900 -0.519 0.000 1.143 192 Y CA 0.790 58.391 58.100 -0.831 0.000 1.257 192 Y CB -0.821 36.663 38.460 -1.625 0.000 0.984 192 Y HN 0.079 nan 8.280 nan 0.000 0.550 193 K N 0.282 120.210 120.400 -0.786 0.000 2.358 193 K HA 0.266 4.586 4.320 -0.000 0.000 0.197 193 K C 1.511 177.879 176.600 -0.388 0.000 1.025 193 K CA 0.149 56.051 56.287 -0.642 0.000 1.104 193 K CB 0.178 32.250 32.500 -0.712 0.000 0.855 193 K HN 0.374 nan 8.250 nan 0.000 0.531 194 I N 1.895 122.271 120.570 -0.322 0.000 2.226 194 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 194 I C -0.924 175.039 176.117 -0.257 0.000 1.100 194 I CA 1.227 62.392 61.300 -0.226 0.000 1.374 194 I CB -0.970 36.937 38.000 -0.155 0.000 1.057 194 I HN 0.015 nan 8.210 nan 0.000 0.413 195 P HA -0.122 nan 4.420 nan 0.000 0.225 195 P C 0.554 177.629 177.300 -0.376 0.000 1.148 195 P CA 1.219 63.972 63.100 -0.578 0.000 0.779 195 P CB -0.071 30.920 31.700 -1.182 0.000 0.780 196 D N -1.754 118.472 120.400 -0.289 0.000 2.340 196 D HA 0.148 4.788 4.640 -0.000 0.000 0.220 196 D C 1.530 177.748 176.300 -0.137 0.000 1.039 196 D CA 0.754 54.639 54.000 -0.191 0.000 0.866 196 D CB -0.404 40.278 40.800 -0.198 0.000 0.913 196 D HN 0.105 nan 8.370 nan 0.000 0.523 197 G N 0.964 109.682 108.800 -0.138 0.000 2.136 197 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.242 197 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.242 197 G C 0.260 175.101 174.900 -0.099 0.000 0.989 197 G CA -0.075 44.968 45.100 -0.094 0.000 0.682 197 G HN 0.305 nan 8.290 nan 0.000 0.522 198 K N 0.398 120.717 120.400 -0.135 0.000 2.106 198 K HA 0.571 4.890 4.320 -0.000 0.000 0.246 198 K C -2.297 174.229 176.600 -0.123 0.000 0.987 198 K CA -1.974 54.234 56.287 -0.131 0.000 0.904 198 K CB 1.233 33.631 32.500 -0.170 0.000 1.071 198 K HN 0.007 nan 8.250 nan 0.000 0.453 199 P HA -0.000 nan 4.420 nan 0.000 0.272 199 P C -0.755 176.490 177.300 -0.092 0.000 1.240 199 P CA -0.328 62.723 63.100 -0.082 0.000 0.791 199 P CB 0.425 32.085 31.700 -0.066 0.000 0.978 200 E N 1.209 121.370 120.200 -0.064 0.000 2.413 200 E HA -0.014 4.336 4.350 -0.000 0.000 0.263 200 E C 0.118 176.693 176.600 -0.041 0.000 1.015 200 E CA -0.113 56.260 56.400 -0.044 0.000 0.916 200 E CB 0.228 29.922 29.700 -0.011 0.000 0.947 200 E HN 0.302 nan 8.360 nan 0.000 0.440 201 N N 2.154 120.838 118.700 -0.027 0.000 2.364 201 N HA 0.152 4.892 4.740 -0.000 0.000 0.264 201 N C -0.583 174.908 175.510 -0.032 0.000 1.263 201 N CA -0.073 52.948 53.050 -0.049 0.000 0.959 201 N CB 0.812 39.271 38.487 -0.047 0.000 1.204 201 N HN 0.481 nan 8.380 nan 0.000 0.550 202 Q N -0.433 119.303 119.800 -0.107 0.000 2.501 202 Q HA 0.546 4.886 4.340 -0.000 0.000 0.288 202 Q C -1.502 174.385 176.000 -0.189 0.000 1.051 202 Q CA -0.695 55.082 55.803 -0.043 0.000 0.788 202 Q CB 1.550 30.272 28.738 -0.027 0.000 1.469 202 Q HN 0.332 nan 8.270 nan 0.000 0.416 203 F N 0.336 120.247 119.950 -0.066 0.000 2.522 203 F HA 0.694 5.221 4.527 -0.000 0.000 0.324 203 F C 0.306 176.003 175.800 -0.171 0.000 1.077 203 F CA -0.704 57.229 58.000 -0.112 0.000 0.944 203 F CB 1.993 40.964 39.000 -0.048 0.000 1.175 203 F HN 0.801 nan 8.300 nan 0.000 0.468 204 A N 1.458 124.206 122.820 -0.120 0.000 2.327 204 A HA 0.506 4.826 4.320 -0.000 0.000 0.255 204 A C -0.074 177.374 177.584 -0.227 0.000 1.099 204 A CA -0.382 51.430 52.037 -0.375 0.000 0.801 204 A CB -0.456 18.057 19.000 -0.813 0.000 1.062 204 A HN 0.917 nan 8.150 nan 0.000 0.496 205 F N -0.622 119.336 119.950 0.013 0.000 3.084 205 F HA -0.268 4.259 4.527 -0.000 0.000 0.286 205 F C 1.120 176.918 175.800 -0.002 0.000 0.855 205 F CA 0.697 58.698 58.000 0.002 0.000 1.091 205 F CB -2.407 36.579 39.000 -0.022 0.000 1.177 205 F HN 0.621 nan 8.300 nan 0.000 0.542 206 S N -1.139 114.624 115.700 0.106 0.000 3.521 206 S HA -0.083 4.387 4.470 -0.000 0.000 0.362 206 S C 1.459 176.078 174.600 0.032 0.000 1.044 206 S CA 1.364 59.606 58.200 0.069 0.000 1.091 206 S CB -1.496 61.738 63.200 0.057 0.000 0.908 206 S HN 2.163 nan 8.310 nan 0.000 0.473 207 G N 0.185 109.004 108.800 0.030 0.000 2.162 207 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 207 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 207 G C -0.213 174.585 174.900 -0.171 0.000 0.976 207 G CA 0.518 45.476 45.100 -0.237 0.000 0.655 207 G HN 0.867 nan 8.290 nan 0.000 0.533 208 E N 0.672 120.871 120.200 -0.002 0.000 2.502 208 E HA 0.408 4.758 4.350 -0.000 0.000 0.261 208 E C 0.826 177.403 176.600 -0.038 0.000 0.974 208 E CA 0.214 56.602 56.400 -0.020 0.000 0.936 208 E CB 0.303 29.998 29.700 -0.008 0.000 0.926 208 E HN 0.817 nan 8.360 nan 0.000 0.459 209 A N 6.121 128.902 122.820 -0.065 0.000 2.343 209 A HA 0.165 4.485 4.320 -0.000 0.000 0.305 209 A C -0.152 177.378 177.584 -0.089 0.000 1.308 209 A CA -0.598 51.408 52.037 -0.053 0.000 0.949 209 A CB 0.316 19.288 19.000 -0.046 0.000 1.148 209 A HN 0.464 nan 8.150 nan 0.000 0.545 210 K N 1.816 122.127 120.400 -0.149 0.000 2.230 210 K HA 0.064 4.383 4.320 -0.000 0.000 0.253 210 K C 0.574 177.121 176.600 -0.088 0.000 1.008 210 K CA -0.195 55.940 56.287 -0.253 0.000 0.910 210 K CB 0.499 32.595 32.500 -0.673 0.000 0.994 210 K HN 0.928 nan 8.250 nan 0.000 0.495 211 N N 0.141 118.822 118.700 -0.032 0.000 2.364 211 N HA 0.001 4.741 4.740 -0.000 0.000 0.264 211 N C 0.742 176.289 175.510 0.061 0.000 1.263 211 N CA -0.140 52.923 53.050 0.023 0.000 0.959 211 N CB 0.415 38.919 38.487 0.028 0.000 1.204 211 N HN 0.488 nan 8.380 nan 0.000 0.550 212 K N -0.057 120.374 120.400 0.053 0.000 2.063 212 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 212 K C 1.703 178.343 176.600 0.067 0.000 1.048 212 K CA 1.512 57.835 56.287 0.060 0.000 0.928 212 K CB -0.152 32.382 32.500 0.057 0.000 0.713 212 K HN 0.610 nan 8.250 nan 0.000 0.442 213 K N -0.412 120.025 120.400 0.062 0.000 2.063 213 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 213 K C 2.100 178.721 176.600 0.035 0.000 1.048 213 K CA 1.698 58.011 56.287 0.042 0.000 0.928 213 K CB -0.322 32.197 32.500 0.032 0.000 0.713 213 K HN 0.250 nan 8.250 nan 0.000 0.442 214 Y N 0.535 120.803 120.300 -0.054 0.000 2.181 214 Y HA -0.244 4.306 4.550 -0.000 0.000 0.288 214 Y C 2.160 177.974 175.900 -0.143 0.000 1.146 214 Y CA 1.679 59.724 58.100 -0.092 0.000 1.164 214 Y CB -0.195 38.208 38.460 -0.095 0.000 0.982 214 Y HN 0.232 nan 8.280 nan 0.000 0.515 215 A N 0.133 123.016 122.820 0.104 0.000 1.883 215 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 215 A C 2.199 179.750 177.584 -0.055 0.000 1.186 215 A CA 1.920 53.951 52.037 -0.010 0.000 0.624 215 A CB -1.169 17.835 19.000 0.007 0.000 0.822 215 A HN 0.539 nan 8.150 nan 0.000 0.444 216 L N -0.769 120.458 121.223 0.007 0.000 2.083 216 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 216 L C 2.373 179.234 176.870 -0.014 0.000 1.083 216 L CA 1.724 56.592 54.840 0.048 0.000 0.752 216 L CB -0.633 41.483 42.059 0.095 0.000 0.899 216 L HN 0.414 nan 8.230 nan 0.000 0.433 217 D N 0.256 120.602 120.400 -0.090 0.000 2.117 217 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 217 D C 2.133 178.332 176.300 -0.169 0.000 0.982 217 D CA 1.080 54.996 54.000 -0.141 0.000 0.828 217 D CB 0.191 40.837 40.800 -0.256 0.000 0.967 217 D HN 0.067 nan 8.370 nan 0.000 0.464 218 I N 0.550 120.957 120.570 -0.272 0.000 2.353 218 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 218 I C 2.392 178.381 176.117 -0.213 0.000 1.119 218 I CA 0.656 61.736 61.300 -0.367 0.000 1.417 218 I CB -0.919 36.577 38.000 -0.841 0.000 1.078 218 I HN 0.160 nan 8.210 nan 0.000 0.421 219 I N 0.969 121.442 120.570 -0.162 0.000 2.208 219 I HA -0.349 3.821 4.170 -0.000 0.000 0.245 219 I C 2.667 178.796 176.117 0.021 0.000 1.097 219 I CA 1.513 62.758 61.300 -0.092 0.000 1.363 219 I CB -0.434 37.448 38.000 -0.196 0.000 1.051 219 I HN 0.220 nan 8.210 nan 0.000 0.413 220 K N 1.096 121.528 120.400 0.053 0.000 2.032 220 K HA -0.286 4.034 4.320 -0.000 0.000 0.209 220 K C 2.176 178.863 176.600 0.145 0.000 1.048 220 K CA 1.950 58.321 56.287 0.140 0.000 0.927 220 K CB -0.214 32.349 32.500 0.106 0.000 0.712 220 K HN 0.317 nan 8.250 nan 0.000 0.441 221 E N 0.096 120.336 120.200 0.068 0.000 2.049 221 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 221 E C 1.762 178.451 176.600 0.148 0.000 1.007 221 E CA 2.254 58.701 56.400 0.078 0.000 0.809 221 E CB -0.235 29.484 29.700 0.032 0.000 0.749 221 E HN 0.576 nan 8.360 nan 0.000 0.450 222 T N -2.019 112.631 114.554 0.160 0.000 2.915 222 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 222 T C 1.961 176.876 174.700 0.358 0.000 1.071 222 T CA 1.418 63.667 62.100 0.248 0.000 1.132 222 T CB -0.526 68.466 68.868 0.206 0.000 0.878 222 T HN 0.333 nan 8.240 nan 0.000 0.479 223 H N 1.166 120.358 119.070 0.204 0.000 2.357 223 H HA -0.073 4.483 4.556 -0.000 0.000 0.301 223 H C 1.516 177.055 175.328 0.352 0.000 1.082 223 H CA 1.482 57.685 56.048 0.260 0.000 1.342 223 H CB -0.002 29.861 29.762 0.169 0.000 1.389 223 H HN 0.313 nan 8.280 nan 0.000 0.511 224 D N -0.037 120.491 120.400 0.212 0.000 2.144 224 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 224 D C 2.347 178.737 176.300 0.150 0.000 0.984 224 D CA 0.949 55.019 54.000 0.116 0.000 0.834 224 D CB -0.203 40.661 40.800 0.107 0.000 0.955 224 D HN 0.258 nan 8.370 nan 0.000 0.465 225 S N 0.003 115.848 115.700 0.241 0.000 2.368 225 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 225 S C 1.665 176.529 174.600 0.441 0.000 1.030 225 S CA 0.890 59.289 58.200 0.333 0.000 0.999 225 S CB -0.412 63.005 63.200 0.362 0.000 0.844 225 S HN 0.479 nan 8.310 nan 0.000 0.459 226 W N 2.633 124.095 121.300 0.270 0.000 2.363 226 W HA -0.074 4.586 4.660 0.000 0.000 0.296 226 W C 1.867 178.361 176.519 -0.042 0.000 1.212 226 W CA 1.141 58.574 57.345 0.146 0.000 1.260 226 W CB -0.180 29.401 29.460 0.201 0.000 1.131 226 W HN 0.133 nan 8.180 nan 0.000 0.530 227 K N -0.066 120.281 120.400 -0.089 0.000 2.063 227 K HA -0.296 4.024 4.320 -0.000 0.000 0.208 227 K C 2.156 178.539 176.600 -0.362 0.000 1.048 227 K CA 1.938 58.005 56.287 -0.366 0.000 0.928 227 K CB -0.498 31.914 32.500 -0.146 0.000 0.713 227 K HN 0.352 nan 8.250 nan 0.000 0.442 228 Q N 1.005 120.700 119.800 -0.175 0.000 2.046 228 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 228 Q C 2.214 178.082 176.000 -0.220 0.000 0.975 228 Q CA 1.155 56.880 55.803 -0.130 0.000 0.836 228 Q CB -0.065 28.674 28.738 0.002 0.000 0.896 228 Q HN 0.218 nan 8.270 nan 0.000 0.428 229 L N 0.570 121.628 121.223 -0.275 0.000 2.012 229 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 229 L C 2.163 178.671 176.870 -0.603 0.000 1.073 229 L CA 1.658 56.216 54.840 -0.471 0.000 0.748 229 L CB -0.602 41.001 42.059 -0.760 0.000 0.891 229 L HN 0.399 nan 8.230 nan 0.000 0.431 230 I N -0.264 119.788 120.570 -0.862 0.000 2.676 230 I HA -0.024 4.146 4.170 -0.000 0.000 0.259 230 I C 2.176 177.960 176.117 -0.555 0.000 1.194 230 I CA 1.150 61.916 61.300 -0.890 0.000 1.473 230 I CB -0.521 36.652 38.000 -1.378 0.000 1.096 230 I HN 0.304 nan 8.210 nan 0.000 0.443 231 A N -0.028 122.522 122.820 -0.450 0.000 2.235 231 A HA 0.353 4.673 4.320 -0.000 0.000 0.208 231 A C 1.901 179.353 177.584 -0.220 0.000 1.172 231 A CA 0.630 52.496 52.037 -0.284 0.000 0.786 231 A CB -1.079 17.785 19.000 -0.227 0.000 0.804 231 A HN 0.741 nan 8.150 nan 0.000 0.479 232 G N -0.847 107.806 108.800 -0.245 0.000 2.143 232 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.248 232 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.248 232 G C 0.634 175.459 174.900 -0.124 0.000 0.991 232 G CA 0.599 45.594 45.100 -0.176 0.000 0.689 232 G HN 0.354 nan 8.290 nan 0.000 0.522 233 K N 0.272 120.598 120.400 -0.123 0.000 2.373 233 K HA 0.284 4.604 4.320 -0.000 0.000 0.202 233 K C 1.179 177.764 176.600 -0.026 0.000 1.025 233 K CA 0.373 56.619 56.287 -0.069 0.000 1.115 233 K CB 0.734 33.192 32.500 -0.069 0.000 0.858 233 K HN 0.399 nan 8.250 nan 0.000 0.525 234 S N 1.325 117.015 115.700 -0.017 0.000 2.572 234 S HA 0.015 4.485 4.470 -0.000 0.000 0.279 234 S C 1.456 176.097 174.600 0.068 0.000 1.341 234 S CA 0.101 58.350 58.200 0.082 0.000 1.043 234 S CB 0.766 64.059 63.200 0.155 0.000 0.887 234 S HN 0.404 nan 8.310 nan 0.000 0.516 235 S N 2.149 117.903 115.700 0.090 0.000 2.447 235 S HA -0.005 4.465 4.470 -0.000 0.000 0.233 235 S C 0.208 174.855 174.600 0.079 0.000 1.006 235 S CA 0.804 59.044 58.200 0.065 0.000 0.957 235 S CB -0.177 63.057 63.200 0.056 0.000 0.773 235 S HN 0.780 nan 8.310 nan 0.000 0.507 236 D N 0.441 120.920 120.400 0.132 0.000 2.333 236 D HA 0.191 4.831 4.640 -0.000 0.000 0.225 236 D C 0.161 176.596 176.300 0.225 0.000 1.345 236 D CA 0.001 54.084 54.000 0.139 0.000 0.971 236 D CB 1.167 42.042 40.800 0.124 0.000 1.451 236 D HN 0.115 nan 8.370 nan 0.000 0.561 237 S N 2.371 118.145 115.700 0.124 0.000 2.650 237 S HA 0.001 4.470 4.470 -0.000 0.000 0.219 237 S C 0.716 175.384 174.600 0.112 0.000 0.960 237 S CA -0.231 58.003 58.200 0.057 0.000 0.925 237 S CB -0.118 63.019 63.200 -0.104 0.000 0.775 237 S HN 0.445 nan 8.310 nan 0.000 0.525 238 K N 0.555 121.049 120.400 0.157 0.000 3.069 238 K HA -0.187 4.133 4.320 -0.000 0.000 0.267 238 K C 0.940 177.607 176.600 0.113 0.000 1.082 238 K CA 0.700 57.083 56.287 0.161 0.000 0.782 238 K CB -2.652 30.002 32.500 0.257 0.000 1.230 238 K HN 1.204 nan 8.250 nan 0.000 0.488 239 G N 0.182 109.024 108.800 0.069 0.000 2.168 239 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.257 239 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.257 239 G C 0.383 175.317 174.900 0.056 0.000 0.997 239 G CA 0.494 45.625 45.100 0.052 0.000 0.708 239 G HN 0.481 nan 8.290 nan 0.000 0.520 240 I N 0.810 121.411 120.570 0.051 0.000 2.648 240 I HA 0.092 4.262 4.170 -0.000 0.000 0.284 240 I C 0.509 176.643 176.117 0.029 0.000 1.153 240 I CA -0.233 61.107 61.300 0.067 0.000 1.426 240 I CB 0.591 38.607 38.000 0.027 0.000 1.381 240 I HN 0.024 nan 8.210 nan 0.000 0.571 241 D N 6.939 127.389 120.400 0.084 0.000 2.325 241 D HA 0.159 4.799 4.640 -0.000 0.000 0.251 241 D C 0.401 176.759 176.300 0.098 0.000 1.196 241 D CA 0.045 54.087 54.000 0.070 0.000 0.866 241 D CB 1.072 41.929 40.800 0.095 0.000 1.101 241 D HN 0.401 nan 8.370 nan 0.000 0.476 242 L N 2.903 124.092 121.223 -0.057 0.000 2.700 242 L HA 0.097 4.437 4.340 -0.000 0.000 0.234 242 L C 0.846 177.610 176.870 -0.177 0.000 1.156 242 L CA -0.083 54.586 54.840 -0.286 0.000 0.946 242 L CB 0.128 41.958 42.059 -0.382 0.000 1.216 242 L HN 0.227 nan 8.230 nan 0.000 0.493 243 T N 2.751 117.303 114.554 -0.003 0.000 2.908 243 T HA 0.087 4.437 4.350 -0.000 0.000 0.301 243 T C 0.186 174.950 174.700 0.107 0.000 1.019 243 T CA 0.141 62.260 62.100 0.032 0.000 1.152 243 T CB 0.060 68.955 68.868 0.046 0.000 0.966 243 T HN 0.450 nan 8.240 nan 0.000 0.540 244 N N 0.641 119.394 118.700 0.089 0.000 2.494 244 N HA 0.341 5.081 4.740 -0.000 0.000 0.270 244 N C -0.044 175.544 175.510 0.129 0.000 1.285 244 N CA -0.881 52.265 53.050 0.160 0.000 0.812 244 N CB 1.972 40.579 38.487 0.199 0.000 1.557 244 N HN 0.389 nan 8.380 nan 0.000 0.487 245 V N -3.280 116.725 119.914 0.152 0.000 3.477 245 V HA 0.276 4.396 4.120 -0.000 0.000 0.297 245 V C 1.053 177.314 176.094 0.279 0.000 1.433 245 V CA 1.097 63.449 62.300 0.086 0.000 1.052 245 V CB -0.507 31.340 31.823 0.040 0.000 0.895 245 V HN 0.935 nan 8.190 nan 0.000 0.438 246 T N -2.082 112.684 114.554 0.353 0.000 3.058 246 T HA 0.437 4.787 4.350 -0.000 0.000 0.278 246 T C 0.311 175.132 174.700 0.201 0.000 0.974 246 T CA 0.055 62.337 62.100 0.303 0.000 0.893 246 T CB -0.115 68.879 68.868 0.211 0.000 1.138 246 T HN 0.355 nan 8.240 nan 0.000 0.529 247 L N 2.695 124.035 121.223 0.195 0.000 2.506 247 L HA 0.424 4.763 4.340 -0.000 0.000 0.247 247 L C -1.803 174.859 176.870 -0.347 0.000 1.141 247 L CA -2.296 52.537 54.840 -0.011 0.000 0.973 247 L CB 1.288 43.397 42.059 0.084 0.000 1.319 247 L HN -0.070 nan 8.230 nan 0.000 0.455 248 P HA -0.158 nan 4.420 nan 0.000 0.219 248 P C 0.474 177.485 177.300 -0.481 0.000 1.146 248 P CA 1.110 63.491 63.100 -1.199 0.000 0.808 248 P CB 0.376 31.555 31.700 -0.868 0.000 0.779 249 D N -0.156 120.078 120.400 -0.276 0.000 2.363 249 D HA -0.007 4.633 4.640 -0.000 0.000 0.226 249 D C 0.881 177.102 176.300 -0.132 0.000 1.020 249 D CA 0.678 54.581 54.000 -0.162 0.000 0.892 249 D CB -0.305 40.423 40.800 -0.120 0.000 0.900 249 D HN 0.321 nan 8.370 nan 0.000 0.531 250 T N -2.300 112.175 114.554 -0.131 0.000 2.907 250 T HA 0.344 4.694 4.350 -0.000 0.000 0.284 250 T C -1.883 172.784 174.700 -0.056 0.000 1.004 250 T CA -1.766 60.266 62.100 -0.114 0.000 1.063 250 T CB 2.370 71.154 68.868 -0.140 0.000 0.992 250 T HN -0.305 nan 8.240 nan 0.000 0.483 251 P HA -0.010 nan 4.420 nan 0.000 0.222 251 P C 1.171 178.459 177.300 -0.020 0.000 1.147 251 P CA 0.944 64.016 63.100 -0.046 0.000 0.790 251 P CB -0.173 31.483 31.700 -0.073 0.000 0.780 252 T N -6.179 108.354 114.554 -0.035 0.000 3.176 252 T HA 0.098 4.448 4.350 -0.000 0.000 0.263 252 T C 0.239 174.963 174.700 0.039 0.000 1.021 252 T CA -0.641 61.444 62.100 -0.025 0.000 0.905 252 T CB -1.045 67.769 68.868 -0.090 0.000 1.057 252 T HN -0.089 nan 8.240 nan 0.000 0.558 253 Y N 2.558 122.823 120.300 -0.058 0.000 2.712 253 Y HA 0.395 4.945 4.550 -0.000 0.000 0.333 253 Y C 0.232 176.124 175.900 -0.014 0.000 1.225 253 Y CA -0.295 57.789 58.100 -0.027 0.000 1.499 253 Y CB 0.412 38.858 38.460 -0.023 0.000 1.288 253 Y HN 0.244 nan 8.280 nan 0.000 0.575 254 S N 6.206 121.619 115.700 -0.477 0.000 2.382 254 S HA 0.233 4.703 4.470 -0.000 0.000 0.228 254 S C 0.269 174.614 174.600 -0.424 0.000 0.996 254 S CA -0.819 57.123 58.200 -0.430 0.000 1.094 254 S CB 0.333 63.428 63.200 -0.175 0.000 1.209 254 S HN 0.898 nan 8.310 nan 0.000 0.420 255 K N 2.099 122.173 120.400 -0.542 0.000 2.103 255 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 255 K C 2.285 178.795 176.600 -0.150 0.000 1.048 255 K CA 1.516 57.636 56.287 -0.279 0.000 0.930 255 K CB -0.233 32.150 32.500 -0.194 0.000 0.716 255 K HN 0.697 nan 8.250 nan 0.000 0.444 256 A N 1.584 124.319 122.820 -0.142 0.000 1.958 256 A HA -0.239 4.080 4.320 -0.000 0.000 0.221 256 A C 2.346 179.888 177.584 -0.071 0.000 1.178 256 A CA 2.027 54.011 52.037 -0.089 0.000 0.642 256 A CB -0.758 18.194 19.000 -0.080 0.000 0.816 256 A HN 0.384 nan 8.150 nan 0.000 0.453 257 A N -0.801 121.975 122.820 -0.074 0.000 1.948 257 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 257 A C 2.448 180.007 177.584 -0.042 0.000 1.177 257 A CA 2.318 54.328 52.037 -0.044 0.000 0.636 257 A CB -0.987 17.997 19.000 -0.027 0.000 0.815 257 A HN 0.608 nan 8.150 nan 0.000 0.449 258 S N -0.353 115.320 115.700 -0.045 0.000 2.368 258 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 258 S C 1.560 176.117 174.600 -0.072 0.000 1.030 258 S CA 1.622 59.792 58.200 -0.049 0.000 0.999 258 S CB -0.507 62.676 63.200 -0.028 0.000 0.844 258 S HN 0.607 nan 8.310 nan 0.000 0.459 259 D N 1.252 121.616 120.400 -0.059 0.000 2.264 259 D HA 0.054 4.694 4.640 -0.000 0.000 0.208 259 D C 1.875 178.137 176.300 -0.063 0.000 0.966 259 D CA 1.008 54.973 54.000 -0.057 0.000 0.864 259 D CB -0.402 40.371 40.800 -0.044 0.000 0.933 259 D HN 0.503 nan 8.370 nan 0.000 0.499 260 A N 0.480 123.262 122.820 -0.064 0.000 2.167 260 A HA -0.002 4.318 4.320 -0.000 0.000 0.214 260 A C 0.960 178.493 177.584 -0.084 0.000 1.151 260 A CA 0.069 52.072 52.037 -0.058 0.000 0.735 260 A CB -0.114 18.863 19.000 -0.039 0.000 0.802 260 A HN 0.036 nan 8.150 nan 0.000 0.467 261 I N 1.155 121.638 120.570 -0.145 0.000 2.496 261 I HA 0.219 4.389 4.170 -0.000 0.000 0.285 261 I C -2.199 173.802 176.117 -0.193 0.000 1.080 261 I CA -2.799 58.347 61.300 -0.256 0.000 1.404 261 I CB -0.060 37.629 38.000 -0.519 0.000 1.403 261 I HN 0.001 nan 8.210 nan 0.000 0.539 262 P HA 0.168 nan 4.420 nan 0.000 0.270 262 P C -2.393 174.853 177.300 -0.091 0.000 1.223 262 P CA -0.722 62.328 63.100 -0.083 0.000 0.785 262 P CB -0.412 31.268 31.700 -0.032 0.000 0.923 263 P HA 0.093 nan 4.420 nan 0.000 0.272 263 P C -0.641 176.652 177.300 -0.011 0.000 1.240 263 P CA -0.236 62.844 63.100 -0.034 0.000 0.791 263 P CB 0.274 31.964 31.700 -0.017 0.000 0.978 264 A N 1.596 124.418 122.820 0.003 0.000 2.531 264 A HA 0.306 4.626 4.320 -0.000 0.000 0.236 264 A C 0.692 178.297 177.584 0.034 0.000 1.062 264 A CA 0.522 52.577 52.037 0.030 0.000 0.760 264 A CB -0.726 18.294 19.000 0.034 0.000 0.995 264 A HN 0.560 nan 8.150 nan 0.000 0.501 265 S N 2.040 117.770 115.700 0.051 0.000 2.472 265 S HA 0.330 4.800 4.470 -0.000 0.000 0.191 265 S C -0.449 174.192 174.600 0.067 0.000 1.244 265 S CA -0.430 57.801 58.200 0.052 0.000 1.227 265 S CB -0.472 62.758 63.200 0.050 0.000 1.381 265 S HN 0.838 nan 8.310 nan 0.000 0.394 266 L N 2.290 123.553 121.223 0.067 0.000 2.455 266 L HA 0.432 4.772 4.340 -0.000 0.000 0.272 266 L C -0.326 176.586 176.870 0.069 0.000 1.174 266 L CA 0.276 55.165 54.840 0.081 0.000 0.869 266 L CB 0.441 42.543 42.059 0.072 0.000 1.130 266 L HN 0.410 nan 8.230 nan 0.000 0.474 267 K N 4.136 124.584 120.400 0.079 0.000 2.340 267 K HA 0.660 4.980 4.320 -0.000 0.000 0.244 267 K C -0.513 176.117 176.600 0.050 0.000 0.973 267 K CA -0.910 55.412 56.287 0.058 0.000 0.828 267 K CB 1.704 34.239 32.500 0.058 0.000 1.226 267 K HN 0.708 nan 8.250 nan 0.000 0.437 268 A N 1.519 124.359 122.820 0.034 0.000 2.520 268 A HA 0.007 4.327 4.320 -0.000 0.000 0.235 268 A C -0.496 177.095 177.584 0.013 0.000 1.065 268 A CA 0.010 52.060 52.037 0.023 0.000 0.764 268 A CB -0.165 18.846 19.000 0.018 0.000 1.002 268 A HN 0.655 nan 8.150 nan 0.000 0.502 269 D N 0.882 121.282 120.400 0.000 0.000 2.533 269 D HA 0.362 5.002 4.640 -0.000 0.000 0.236 269 D C 0.656 176.950 176.300 -0.010 0.000 1.137 269 D CA 1.349 55.334 54.000 -0.024 0.000 0.867 269 D CB 0.565 41.352 40.800 -0.022 0.000 1.170 269 D HN 0.746 nan 8.370 nan 0.000 0.474 270 A N 3.835 126.646 122.820 -0.015 0.000 2.351 270 A HA 0.491 4.811 4.320 -0.000 0.000 0.257 270 A C -2.105 175.486 177.584 0.011 0.000 1.087 270 A CA -1.091 50.950 52.037 0.006 0.000 0.798 270 A CB -0.038 18.971 19.000 0.016 0.000 1.033 270 A HN 0.367 nan 8.150 nan 0.000 0.488 271 P HA 0.308 nan 4.420 nan 0.000 0.269 271 P C -0.785 176.515 177.300 -0.000 0.000 1.215 271 P CA 0.239 63.340 63.100 0.001 0.000 0.780 271 P CB 0.370 32.069 31.700 -0.003 0.000 0.898 272 I N 0.781 121.328 120.570 -0.038 0.000 2.412 272 I HA 0.212 4.382 4.170 -0.000 0.000 0.296 272 I C 0.680 176.709 176.117 -0.148 0.000 0.987 272 I CA -0.819 60.407 61.300 -0.123 0.000 1.180 272 I CB 1.223 39.095 38.000 -0.214 0.000 1.340 272 I HN 0.305 nan 8.210 nan 0.000 0.455 273 D N 4.862 125.157 120.400 -0.175 0.000 2.525 273 D HA -0.054 4.585 4.640 -0.000 0.000 0.235 273 D C 1.031 177.252 176.300 -0.131 0.000 1.137 273 D CA 0.192 54.120 54.000 -0.120 0.000 0.868 273 D CB 0.924 41.666 40.800 -0.096 0.000 1.180 273 D HN 0.305 nan 8.370 nan 0.000 0.465 274 K N 1.731 122.085 120.400 -0.077 0.000 2.280 274 K HA -0.125 4.195 4.320 -0.000 0.000 0.202 274 K C 2.042 178.607 176.600 -0.058 0.000 1.047 274 K CA 0.898 57.146 56.287 -0.065 0.000 0.942 274 K CB -0.669 31.804 32.500 -0.044 0.000 0.739 274 K HN 0.572 nan 8.250 nan 0.000 0.457 275 S N 1.169 116.840 115.700 -0.048 0.000 2.419 275 S HA -0.121 4.348 4.470 -0.000 0.000 0.235 275 S C 1.840 176.441 174.600 0.000 0.000 1.019 275 S CA 0.844 59.036 58.200 -0.014 0.000 0.982 275 S CB -0.311 62.896 63.200 0.013 0.000 0.789 275 S HN 0.087 nan 8.310 nan 0.000 0.490 276 I N 2.846 123.371 120.570 -0.074 0.000 2.756 276 I HA -0.059 4.111 4.170 -0.000 0.000 0.262 276 I C 1.459 177.576 176.117 0.001 0.000 1.225 276 I CA 0.703 61.962 61.300 -0.069 0.000 1.472 276 I CB -1.504 36.301 38.000 -0.325 0.000 1.094 276 I HN 0.220 nan 8.210 nan 0.000 0.454 277 D N 1.141 121.524 120.400 -0.028 0.000 2.218 277 D HA -0.149 4.491 4.640 -0.000 0.000 0.204 277 D C 1.344 177.634 176.300 -0.017 0.000 0.976 277 D CA 0.673 54.651 54.000 -0.038 0.000 0.853 277 D CB -0.124 40.638 40.800 -0.064 0.000 0.939 277 D HN 0.314 nan 8.370 nan 0.000 0.481 278 K N 0.350 120.767 120.400 0.027 0.000 2.524 278 K HA -0.092 4.228 4.320 -0.000 0.000 0.279 278 K C -0.581 176.096 176.600 0.129 0.000 0.993 278 K CA -0.150 56.141 56.287 0.006 0.000 1.030 278 K CB 0.418 32.843 32.500 -0.125 0.000 0.891 278 K HN -0.085 nan 8.250 nan 0.000 0.488 279 W N 5.982 127.245 121.300 -0.062 0.000 2.316 279 W HA 0.280 4.939 4.660 -0.001 0.000 0.308 279 W C -1.155 175.288 176.519 -0.127 0.000 1.106 279 W CA -1.213 56.117 57.345 -0.025 0.000 1.262 279 W CB 0.091 29.545 29.460 -0.010 0.000 1.233 279 W HN 0.431 nan 8.180 nan 0.000 0.447 280 F N 5.218 125.263 119.950 0.158 0.000 2.404 280 F HA 0.306 4.833 4.527 0.000 0.000 0.345 280 F C -0.174 175.496 175.800 -0.216 0.000 1.110 280 F CA -0.323 57.706 58.000 0.048 0.000 1.130 280 F CB 0.488 39.515 39.000 0.045 0.000 1.129 280 F HN -0.030 nan 8.300 nan 0.000 0.500 281 F N 4.644 124.633 119.950 0.065 0.000 2.332 281 F HA 0.371 4.898 4.527 -0.001 0.000 0.368 281 F C 1.014 176.830 175.800 0.028 0.000 1.110 281 F CA -0.419 57.557 58.000 -0.040 0.000 1.087 281 F CB 0.655 39.532 39.000 -0.205 0.000 1.235 281 F HN 0.434 nan 8.300 nan 0.000 0.470 282 I N 0.945 121.597 120.570 0.137 0.000 2.584 282 I HA -0.063 4.107 4.170 -0.000 0.000 0.255 282 I C 0.785 176.952 176.117 0.083 0.000 1.145 282 I CA 0.676 62.036 61.300 0.100 0.000 1.462 282 I CB 0.001 38.030 38.000 0.048 0.000 1.102 282 I HN 0.596 nan 8.210 nan 0.000 0.433 283 S N 0.000 115.754 115.700 0.090 0.000 2.498 283 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 283 S CA 0.000 58.238 58.200 0.063 0.000 1.107 283 S CB 0.000 63.230 63.200 0.050 0.000 0.593 283 S HN 0.000 nan 8.310 nan 0.000 0.517