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 1za1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 51.984 52.037 -0.089 0.000 0.836 1 A CB 0.000 18.942 19.000 -0.096 0.000 0.831 2 N N 0.527 119.222 118.700 -0.009 0.000 2.415 2 N HA 0.391 5.129 4.740 -0.003 0.000 0.248 2 N C -1.833 173.728 175.510 0.085 0.000 1.271 2 N CA -0.408 52.665 53.050 0.039 0.000 0.913 2 N CB 0.323 38.833 38.487 0.039 0.000 1.129 2 N HN 0.196 nan 8.380 nan 0.000 0.444 3 P HA -0.144 nan 4.420 nan 0.000 0.217 3 P C 0.608 177.951 177.300 0.073 0.000 1.148 3 P CA 1.274 64.412 63.100 0.063 0.000 0.828 3 P CB 0.133 31.861 31.700 0.047 0.000 0.783 4 L N -3.830 117.445 121.223 0.088 0.000 2.607 4 L HA 0.129 4.467 4.340 -0.003 0.000 0.228 4 L C 0.694 177.619 176.870 0.092 0.000 1.123 4 L CA -0.643 54.242 54.840 0.075 0.000 0.890 4 L CB -0.518 41.584 42.059 0.071 0.000 1.103 4 L HN -0.066 nan 8.230 nan 0.000 0.468 5 Y N 2.969 123.265 120.300 -0.006 0.000 2.804 5 Y HA -0.144 4.404 4.550 -0.003 0.000 0.338 5 Y C 1.029 176.907 175.900 -0.036 0.000 1.252 5 Y CA 0.035 58.127 58.100 -0.013 0.000 1.576 5 Y CB 0.010 38.465 38.460 -0.007 0.000 1.223 5 Y HN 0.218 nan 8.280 nan 0.000 0.536 6 Q N 1.953 121.383 119.800 -0.616 0.000 2.460 6 Q HA -0.299 4.039 4.340 -0.003 0.000 0.248 6 Q C -0.342 175.420 176.000 -0.397 0.000 0.847 6 Q CA 1.144 56.586 55.803 -0.602 0.000 1.214 6 Q CB -1.156 27.095 28.738 -0.812 0.000 1.523 6 Q HN 0.808 nan 8.270 nan 0.000 0.602 7 K N 0.427 120.671 120.400 -0.260 0.000 2.118 7 K HA 0.273 4.591 4.320 -0.003 0.000 0.267 7 K C 0.133 176.592 176.600 -0.235 0.000 0.991 7 K CA -0.588 55.562 56.287 -0.229 0.000 0.916 7 K CB 0.664 33.119 32.500 -0.076 0.000 1.041 7 K HN 0.085 nan 8.250 nan 0.000 0.455 8 H N 2.123 121.179 119.070 -0.023 0.000 2.607 8 H HA 0.219 4.773 4.556 -0.003 0.000 0.367 8 H C -0.095 175.241 175.328 0.012 0.000 1.181 8 H CA 0.227 56.268 56.048 -0.011 0.000 1.402 8 H CB 0.735 30.486 29.762 -0.019 0.000 1.474 8 H HN 0.400 nan 8.280 nan 0.000 0.596 9 I N 3.268 123.933 120.570 0.158 0.000 2.641 9 I HA 0.019 4.187 4.170 -0.003 0.000 0.275 9 I C 0.381 176.564 176.117 0.110 0.000 1.129 9 I CA -0.016 61.357 61.300 0.120 0.000 1.094 9 I CB 0.733 38.807 38.000 0.123 0.000 1.232 9 I HN 0.365 nan 8.210 nan 0.000 0.503 10 I N 0.999 121.623 120.570 0.090 0.000 2.947 10 I HA 0.176 4.344 4.170 -0.003 0.000 0.263 10 I C 1.023 177.179 176.117 0.065 0.000 1.130 10 I CA 0.886 62.221 61.300 0.058 0.000 1.448 10 I CB 0.001 38.014 38.000 0.021 0.000 1.222 10 I HN 0.374 nan 8.210 nan 0.000 0.453 11 S N -0.301 115.438 115.700 0.065 0.000 2.549 11 S HA 0.438 4.906 4.470 -0.003 0.000 0.280 11 S C 0.454 175.099 174.600 0.075 0.000 1.109 11 S CA -0.525 57.715 58.200 0.068 0.000 0.905 11 S CB 1.687 64.914 63.200 0.046 0.000 1.081 11 S HN 0.062 nan 8.310 nan 0.000 0.477 12 I N 4.101 124.722 120.570 0.084 0.000 2.454 12 I HA -0.020 4.148 4.170 -0.003 0.000 0.254 12 I C 1.626 177.786 176.117 0.072 0.000 1.156 12 I CA 1.359 62.711 61.300 0.087 0.000 1.433 12 I CB -0.316 37.740 38.000 0.094 0.000 1.082 12 I HN 0.669 nan 8.210 nan 0.000 0.432 13 N N 0.540 119.276 118.700 0.060 0.000 2.453 13 N HA -0.126 4.613 4.740 -0.003 0.000 0.183 13 N C 0.970 176.502 175.510 0.037 0.000 1.041 13 N CA 0.940 54.017 53.050 0.046 0.000 0.900 13 N CB -0.165 38.344 38.487 0.036 0.000 0.961 13 N HN 0.330 nan 8.380 nan 0.000 0.443 14 D N -0.482 119.944 120.400 0.042 0.000 2.339 14 D HA 0.109 4.748 4.640 -0.003 0.000 0.217 14 D C -0.130 176.196 176.300 0.042 0.000 1.050 14 D CA 0.186 54.209 54.000 0.037 0.000 0.856 14 D CB 0.456 41.280 40.800 0.041 0.000 0.922 14 D HN 0.229 nan 8.370 nan 0.000 0.518 15 L N 1.137 122.390 121.223 0.051 0.000 2.296 15 L HA 0.259 4.597 4.340 -0.003 0.000 0.286 15 L C 0.845 177.739 176.870 0.040 0.000 1.023 15 L CA -0.643 54.229 54.840 0.054 0.000 0.812 15 L CB 1.727 43.831 42.059 0.075 0.000 1.223 15 L HN -0.143 nan 8.230 nan 0.000 0.421 16 S N 2.638 118.352 115.700 0.024 0.000 2.655 16 S HA 0.281 4.749 4.470 -0.003 0.000 0.265 16 S C 1.030 175.615 174.600 -0.027 0.000 1.240 16 S CA -0.564 57.632 58.200 -0.007 0.000 0.986 16 S CB 1.403 64.595 63.200 -0.013 0.000 0.985 16 S HN 0.735 nan 8.310 nan 0.000 0.562 17 R N 0.238 120.671 120.500 -0.112 0.000 2.081 17 R HA -0.130 4.209 4.340 -0.003 0.000 0.235 17 R C 1.098 177.340 176.300 -0.097 0.000 1.131 17 R CA 2.003 57.956 56.100 -0.244 0.000 0.960 17 R CB -0.647 29.388 30.300 -0.442 0.000 0.856 17 R HN 0.746 nan 8.270 nan 0.000 0.436 18 D N 0.643 121.011 120.400 -0.055 0.000 2.117 18 D HA -0.154 4.484 4.640 -0.003 0.000 0.197 18 D C 1.463 177.788 176.300 0.041 0.000 0.987 18 D CA 1.244 55.244 54.000 0.001 0.000 0.829 18 D CB -0.389 40.410 40.800 -0.000 0.000 0.961 18 D HN 0.264 nan 8.370 nan 0.000 0.460 19 D N 0.523 120.947 120.400 0.040 0.000 2.092 19 D HA -0.119 4.520 4.640 -0.003 0.000 0.193 19 D C 2.427 178.783 176.300 0.094 0.000 0.994 19 D CA 0.480 54.517 54.000 0.062 0.000 0.828 19 D CB -0.463 40.370 40.800 0.056 0.000 0.963 19 D HN 0.224 nan 8.370 nan 0.000 0.450 20 L N 0.564 121.858 121.223 0.118 0.000 2.043 20 L HA -0.226 4.112 4.340 -0.003 0.000 0.212 20 L C 2.003 178.996 176.870 0.205 0.000 1.075 20 L CA 1.293 56.243 54.840 0.184 0.000 0.752 20 L CB -0.561 41.665 42.059 0.279 0.000 0.891 20 L HN 0.073 nan 8.230 nan 0.000 0.432 21 N N -0.411 118.407 118.700 0.197 0.000 2.216 21 N HA -0.166 4.572 4.740 -0.003 0.000 0.183 21 N C 1.747 177.340 175.510 0.138 0.000 1.017 21 N CA 0.521 53.686 53.050 0.191 0.000 0.861 21 N CB -0.014 38.575 38.487 0.170 0.000 0.986 21 N HN 0.135 nan 8.380 nan 0.000 0.428 22 L N 0.866 122.153 121.223 0.107 0.000 2.056 22 L HA -0.054 4.284 4.340 -0.003 0.000 0.207 22 L C 1.826 178.747 176.870 0.085 0.000 1.078 22 L CA 1.367 56.258 54.840 0.084 0.000 0.749 22 L CB -0.471 41.630 42.059 0.069 0.000 0.901 22 L HN -0.049 nan 8.230 nan 0.000 0.433 23 V N -0.135 119.834 119.914 0.092 0.000 2.295 23 V HA -0.293 3.826 4.120 -0.003 0.000 0.246 23 V C 2.603 178.740 176.094 0.071 0.000 1.049 23 V CA 1.962 64.306 62.300 0.073 0.000 1.024 23 V CB -0.592 31.278 31.823 0.078 0.000 0.648 23 V HN 0.432 nan 8.190 nan 0.000 0.447 24 L N 0.046 121.354 121.223 0.141 0.000 2.083 24 L HA -0.158 4.180 4.340 -0.003 0.000 0.209 24 L C 2.750 179.749 176.870 0.215 0.000 1.083 24 L CA 1.754 56.736 54.840 0.236 0.000 0.752 24 L CB -1.046 41.211 42.059 0.331 0.000 0.899 24 L HN 0.395 nan 8.230 nan 0.000 0.433 25 A N -0.133 122.779 122.820 0.154 0.000 1.898 25 A HA -0.165 4.153 4.320 -0.003 0.000 0.216 25 A C 2.366 180.002 177.584 0.085 0.000 1.181 25 A CA 2.162 54.275 52.037 0.126 0.000 0.620 25 A CB -0.816 18.242 19.000 0.096 0.000 0.819 25 A HN 0.364 nan 8.150 nan 0.000 0.442 26 T N 0.347 114.935 114.554 0.057 0.000 2.746 26 T HA -0.027 4.321 4.350 -0.003 0.000 0.267 26 T C 2.176 176.872 174.700 -0.007 0.000 1.039 26 T CA 1.521 63.638 62.100 0.029 0.000 1.142 26 T CB -0.397 68.488 68.868 0.027 0.000 0.866 26 T HN 0.585 nan 8.240 nan 0.000 0.444 27 A N 1.253 124.030 122.820 -0.071 0.000 1.969 27 A HA 0.216 4.534 4.320 -0.003 0.000 0.218 27 A C 2.603 180.071 177.584 -0.194 0.000 1.169 27 A CA 1.665 53.558 52.037 -0.240 0.000 0.635 27 A CB -0.924 17.692 19.000 -0.641 0.000 0.810 27 A HN 0.501 nan 8.150 nan 0.000 0.445 28 A N 0.044 122.885 122.820 0.036 0.000 1.898 28 A HA -0.128 4.190 4.320 -0.003 0.000 0.216 28 A C 2.106 179.714 177.584 0.040 0.000 1.181 28 A CA 1.651 53.799 52.037 0.185 0.000 0.620 28 A CB -0.367 18.786 19.000 0.255 0.000 0.819 28 A HN 0.533 nan 8.150 nan 0.000 0.442 29 K N -0.341 120.077 120.400 0.030 0.000 2.057 29 K HA -0.013 4.305 4.320 -0.003 0.000 0.206 29 K C 1.843 178.445 176.600 0.002 0.000 1.050 29 K CA 1.316 57.612 56.287 0.015 0.000 0.935 29 K CB -0.386 32.128 32.500 0.023 0.000 0.715 29 K HN 0.448 nan 8.250 nan 0.000 0.439 30 L N 1.162 122.390 121.223 0.007 0.000 2.093 30 L HA -0.150 4.188 4.340 -0.003 0.000 0.208 30 L C 2.627 179.514 176.870 0.030 0.000 1.085 30 L CA 1.088 55.953 54.840 0.041 0.000 0.755 30 L CB -0.322 41.786 42.059 0.082 0.000 0.904 30 L HN 0.170 nan 8.230 nan 0.000 0.435 31 K N 0.481 120.812 120.400 -0.114 0.000 2.026 31 K HA -0.197 4.121 4.320 -0.003 0.000 0.208 31 K C 2.140 178.613 176.600 -0.212 0.000 1.048 31 K CA 1.502 57.509 56.287 -0.466 0.000 0.929 31 K CB -0.101 31.862 32.500 -0.895 0.000 0.713 31 K HN 0.248 nan 8.250 nan 0.000 0.439 32 A N 0.893 123.642 122.820 -0.118 0.000 1.855 32 A HA -0.060 4.258 4.320 -0.003 0.000 0.215 32 A C 0.738 178.310 177.584 -0.021 0.000 1.191 32 A CA 1.248 53.251 52.037 -0.056 0.000 0.613 32 A CB -0.138 18.845 19.000 -0.029 0.000 0.829 32 A HN 0.341 nan 8.150 nan 0.000 0.442 33 N N 0.497 119.193 118.700 -0.005 0.000 2.682 33 N HA 0.344 5.082 4.740 -0.003 0.000 0.252 33 N C -3.112 172.414 175.510 0.026 0.000 1.081 33 N CA -1.201 51.856 53.050 0.011 0.000 0.844 33 N CB 1.199 39.692 38.487 0.010 0.000 1.167 33 N HN 0.098 nan 8.380 nan 0.000 0.523 34 P HA 0.044 nan 4.420 nan 0.000 0.268 34 P C -0.612 176.713 177.300 0.041 0.000 1.208 34 P CA 0.264 63.399 63.100 0.058 0.000 0.777 34 P CB 0.693 32.434 31.700 0.069 0.000 0.875 35 Q N 2.472 122.297 119.800 0.042 0.000 3.244 35 Q HA 0.165 4.504 4.340 -0.003 0.000 0.249 35 Q C -1.738 174.279 176.000 0.028 0.000 0.951 35 Q CA -1.322 54.498 55.803 0.029 0.000 0.740 35 Q CB 1.280 30.033 28.738 0.024 0.000 1.334 35 Q HN 0.389 nan 8.270 nan 0.000 0.448 36 P HA -0.158 nan 4.420 nan 0.000 0.228 36 P C 0.170 177.478 177.300 0.013 0.000 1.151 36 P CA 1.137 64.254 63.100 0.027 0.000 0.770 36 P CB 0.584 32.300 31.700 0.027 0.000 0.786 37 E N -1.354 118.847 120.200 0.000 0.000 2.562 37 E HA 0.091 4.439 4.350 -0.003 0.000 0.214 37 E C 1.634 178.219 176.600 -0.024 0.000 0.979 37 E CA -0.393 55.992 56.400 -0.024 0.000 1.002 37 E CB -0.394 29.284 29.700 -0.037 0.000 1.048 37 E HN 0.115 nan 8.360 nan 0.000 0.488 38 L N 0.647 121.869 121.223 -0.002 0.000 2.021 38 L HA -0.159 4.180 4.340 -0.003 0.000 0.215 38 L C 1.503 178.377 176.870 0.007 0.000 1.074 38 L CA 1.858 56.701 54.840 0.005 0.000 0.760 38 L CB -0.199 41.872 42.059 0.019 0.000 0.889 38 L HN 0.099 nan 8.230 nan 0.000 0.433 39 L N -0.470 120.759 121.223 0.011 0.000 2.984 39 L HA 0.169 4.507 4.340 -0.003 0.000 0.246 39 L C 0.564 177.439 176.870 0.008 0.000 1.268 39 L CA -0.334 54.520 54.840 0.024 0.000 1.054 39 L CB -0.344 41.738 42.059 0.038 0.000 1.393 39 L HN 0.094 nan 8.230 nan 0.000 0.532 40 K N 0.722 121.092 120.400 -0.050 0.000 2.489 40 K HA -0.083 4.235 4.320 -0.003 0.000 0.278 40 K C 0.254 176.789 176.600 -0.109 0.000 1.000 40 K CA 0.378 56.575 56.287 -0.149 0.000 1.012 40 K CB 0.195 32.510 32.500 -0.308 0.000 0.903 40 K HN 0.270 nan 8.250 nan 0.000 0.485 41 H N -0.060 119.033 119.070 0.038 0.000 3.642 41 H HA -0.138 4.416 4.556 -0.003 0.000 0.185 41 H C -0.654 174.696 175.328 0.037 0.000 0.992 41 H CA 0.800 56.870 56.048 0.036 0.000 1.216 41 H CB -0.964 28.818 29.762 0.033 0.000 1.055 41 H HN 0.540 nan 8.280 nan 0.000 0.351 42 K N 0.981 121.464 120.400 0.138 0.000 2.098 42 K HA 0.636 4.954 4.320 -0.003 0.000 0.261 42 K C 0.382 177.030 176.600 0.079 0.000 0.987 42 K CA -0.681 55.665 56.287 0.097 0.000 0.916 42 K CB 2.254 34.797 32.500 0.072 0.000 1.039 42 K HN -0.061 nan 8.250 nan 0.000 0.455 43 V N 4.349 124.303 119.914 0.066 0.000 2.444 43 V HA 0.359 4.477 4.120 -0.003 0.000 0.294 43 V C -0.233 175.886 176.094 0.041 0.000 1.022 43 V CA -0.862 61.471 62.300 0.055 0.000 0.850 43 V CB 1.531 33.392 31.823 0.062 0.000 0.992 43 V HN 0.513 nan 8.190 nan 0.000 0.426 44 I N 3.684 124.264 120.570 0.017 0.000 2.493 44 I HA 0.657 4.825 4.170 -0.003 0.000 0.298 44 I C 0.486 176.596 176.117 -0.011 0.000 0.998 44 I CA -0.579 60.721 61.300 -0.001 0.000 1.137 44 I CB 1.878 39.865 38.000 -0.022 0.000 1.310 44 I HN 0.653 nan 8.210 nan 0.000 0.445 45 A N 3.978 126.786 122.820 -0.020 0.000 2.289 45 A HA 0.444 4.762 4.320 -0.003 0.000 0.298 45 A C 0.182 177.695 177.584 -0.119 0.000 1.208 45 A CA -0.332 51.678 52.037 -0.045 0.000 0.845 45 A CB 0.586 19.576 19.000 -0.017 0.000 1.125 45 A HN 0.670 nan 8.150 nan 0.000 0.517 46 S N 2.257 117.878 115.700 -0.133 0.000 2.512 46 S HA 0.340 4.808 4.470 -0.003 0.000 0.291 46 S C -0.588 173.861 174.600 -0.252 0.000 1.151 46 S CA -0.510 57.641 58.200 -0.083 0.000 1.120 46 S CB -0.747 62.469 63.200 0.027 0.000 1.029 46 S HN 0.698 nan 8.310 nan 0.000 0.485 47 C N 6.075 125.076 119.300 -0.497 0.000 2.135 47 C HA 0.457 4.915 4.460 -0.003 0.000 0.345 47 C C -0.261 174.208 174.990 -0.869 0.000 1.067 47 C CA -0.841 57.544 59.018 -1.055 0.000 1.517 47 C CB -2.077 25.209 27.740 -0.757 0.000 1.923 47 C HN 0.796 nan 8.230 nan 0.000 0.466 48 F N 2.824 122.363 119.950 -0.685 0.000 2.359 48 F HA 0.327 4.852 4.527 -0.003 0.000 0.355 48 F C 0.985 176.769 175.800 -0.026 0.000 1.132 48 F CA -0.987 56.888 58.000 -0.210 0.000 1.246 48 F CB -0.204 38.722 39.000 -0.123 0.000 1.569 48 F HN 0.520 nan 8.300 nan 0.000 0.561 49 F N 0.178 120.220 119.950 0.153 0.000 2.216 49 F HA -0.132 4.393 4.527 -0.003 0.000 0.300 49 F C 1.411 177.228 175.800 0.029 0.000 1.085 49 F CA 0.933 59.023 58.000 0.149 0.000 1.326 49 F CB -0.041 38.931 39.000 -0.046 0.000 1.027 49 F HN 0.265 nan 8.300 nan 0.000 0.497 50 E N 0.709 121.035 120.200 0.210 0.000 2.165 50 E HA 0.544 4.893 4.350 -0.003 0.000 0.266 50 E C -0.697 176.041 176.600 0.231 0.000 0.889 50 E CA -0.854 55.633 56.400 0.144 0.000 0.756 50 E CB 1.346 31.099 29.700 0.088 0.000 1.131 50 E HN 0.055 nan 8.360 nan 0.000 0.411 51 A N 3.281 126.210 122.820 0.181 0.000 2.445 51 A HA 0.347 4.665 4.320 -0.003 0.000 0.242 51 A C 0.082 177.765 177.584 0.166 0.000 1.075 51 A CA 0.245 52.386 52.037 0.173 0.000 0.777 51 A CB 0.661 19.714 19.000 0.088 0.000 1.013 51 A HN 0.492 nan 8.150 nan 0.000 0.493 52 S N 1.218 116.981 115.700 0.105 0.000 2.612 52 S HA 0.213 4.681 4.470 -0.003 0.000 0.167 52 S C 0.732 175.287 174.600 -0.075 0.000 0.961 52 S CA 0.141 58.389 58.200 0.078 0.000 1.085 52 S CB -0.431 62.903 63.200 0.223 0.000 1.477 52 S HN 0.770 nan 8.310 nan 0.000 0.413 53 T N 3.202 117.715 114.554 -0.069 0.000 2.653 53 T HA -0.203 4.145 4.350 -0.003 0.000 0.268 53 T C 1.859 176.513 174.700 -0.076 0.000 1.035 53 T CA 1.942 63.983 62.100 -0.100 0.000 1.154 53 T CB -0.297 68.544 68.868 -0.046 0.000 0.862 53 T HN 0.688 nan 8.240 nan 0.000 0.441 54 R N 0.340 120.836 120.500 -0.007 0.000 2.073 54 R HA -0.117 4.221 4.340 -0.003 0.000 0.234 54 R C 2.449 178.771 176.300 0.037 0.000 1.134 54 R CA 1.884 57.999 56.100 0.025 0.000 0.952 54 R CB -0.561 29.780 30.300 0.068 0.000 0.850 54 R HN 0.290 nan 8.270 nan 0.000 0.433 55 T N 0.443 115.048 114.554 0.085 0.000 2.821 55 T HA -0.096 4.252 4.350 -0.003 0.000 0.267 55 T C 1.730 176.504 174.700 0.124 0.000 1.046 55 T CA 1.313 63.530 62.100 0.196 0.000 1.139 55 T CB -0.189 68.915 68.868 0.392 0.000 0.871 55 T HN 0.322 nan 8.240 nan 0.000 0.454 56 R N 0.600 120.921 120.500 -0.298 0.000 2.066 56 R HA 0.028 4.366 4.340 -0.003 0.000 0.232 56 R C 2.331 178.516 176.300 -0.192 0.000 1.131 56 R CA 1.098 56.778 56.100 -0.700 0.000 0.955 56 R CB -0.382 29.151 30.300 -1.278 0.000 0.851 56 R HN 0.343 nan 8.270 nan 0.000 0.432 57 L N 0.115 121.258 121.223 -0.134 0.000 2.017 57 L HA -0.183 4.155 4.340 -0.003 0.000 0.208 57 L C 2.721 179.592 176.870 0.002 0.000 1.073 57 L CA 1.534 56.346 54.840 -0.047 0.000 0.745 57 L CB -0.670 41.362 42.059 -0.044 0.000 0.894 57 L HN 0.321 nan 8.230 nan 0.000 0.432 58 S N 0.024 115.727 115.700 0.005 0.000 2.359 58 S HA -0.253 4.215 4.470 -0.003 0.000 0.222 58 S C 2.012 176.608 174.600 -0.006 0.000 1.038 58 S CA 1.563 59.748 58.200 -0.024 0.000 1.051 58 S CB -0.404 62.775 63.200 -0.036 0.000 0.944 58 S HN 0.281 nan 8.310 nan 0.000 0.433 59 F N 1.902 121.861 119.950 0.015 0.000 2.126 59 F HA -0.018 4.507 4.527 -0.003 0.000 0.299 59 F C 2.567 178.363 175.800 -0.007 0.000 1.096 59 F CA 1.850 59.873 58.000 0.038 0.000 1.255 59 F CB -0.538 38.547 39.000 0.141 0.000 0.997 59 F HN 0.385 nan 8.300 nan 0.000 0.479 60 E N -1.291 119.022 120.200 0.189 0.000 2.152 60 E HA -0.145 4.203 4.350 -0.003 0.000 0.192 60 E C 2.091 178.733 176.600 0.069 0.000 0.983 60 E CA 1.515 57.958 56.400 0.073 0.000 0.818 60 E CB -0.211 29.527 29.700 0.063 0.000 0.758 60 E HN 0.315 nan 8.360 nan 0.000 0.467 61 T N 0.537 115.144 114.554 0.087 0.000 2.746 61 T HA -0.121 4.227 4.350 -0.003 0.000 0.267 61 T C 2.092 176.812 174.700 0.034 0.000 1.039 61 T CA 1.341 63.491 62.100 0.084 0.000 1.142 61 T CB -0.154 68.718 68.868 0.006 0.000 0.866 61 T HN 0.058 nan 8.240 nan 0.000 0.444 62 S N 1.380 117.073 115.700 -0.012 0.000 2.399 62 S HA -0.035 4.433 4.470 -0.003 0.000 0.231 62 S C 2.079 176.682 174.600 0.005 0.000 1.022 62 S CA 1.096 59.276 58.200 -0.033 0.000 0.983 62 S CB -0.385 62.767 63.200 -0.080 0.000 0.803 62 S HN 0.446 nan 8.310 nan 0.000 0.480 63 M N 0.589 120.184 119.600 -0.008 0.000 2.099 63 M HA -0.102 4.376 4.480 -0.003 0.000 0.262 63 M C 2.123 178.353 176.300 -0.116 0.000 1.067 63 M CA 1.321 56.572 55.300 -0.081 0.000 1.124 63 M CB -0.596 31.895 32.600 -0.182 0.000 1.353 63 M HN 0.298 nan 8.290 nan 0.000 0.410 64 H N 0.338 119.429 119.070 0.035 0.000 2.389 64 H HA 0.026 4.580 4.556 -0.003 0.000 0.299 64 H C 2.100 177.437 175.328 0.014 0.000 1.081 64 H CA 1.143 57.203 56.048 0.021 0.000 1.345 64 H CB -0.313 29.457 29.762 0.012 0.000 1.393 64 H HN 0.334 nan 8.280 nan 0.000 0.520 65 R N 0.618 121.184 120.500 0.110 0.000 2.293 65 R HA -0.040 4.298 4.340 -0.003 0.000 0.219 65 R C 1.658 177.992 176.300 0.056 0.000 1.091 65 R CA 0.523 56.663 56.100 0.068 0.000 1.004 65 R CB -0.092 30.229 30.300 0.035 0.000 0.865 65 R HN 0.324 nan 8.270 nan 0.000 0.469 66 L N -0.659 120.592 121.223 0.048 0.000 2.640 66 L HA 0.223 4.561 4.340 -0.003 0.000 0.230 66 L C 0.944 177.834 176.870 0.033 0.000 1.123 66 L CA 0.232 55.095 54.840 0.037 0.000 0.900 66 L CB 0.461 42.540 42.059 0.033 0.000 1.146 66 L HN 0.336 nan 8.230 nan 0.000 0.484 67 G N 0.582 109.414 108.800 0.053 0.000 2.136 67 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.242 67 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.242 67 G C 0.354 175.286 174.900 0.054 0.000 0.989 67 G CA 0.147 45.280 45.100 0.056 0.000 0.682 67 G HN 0.470 nan 8.290 nan 0.000 0.522 68 A N -0.293 122.547 122.820 0.033 0.000 2.287 68 A HA 0.844 5.162 4.320 -0.003 0.000 0.273 68 A C 0.786 178.384 177.584 0.023 0.000 1.091 68 A CA 0.697 52.747 52.037 0.022 0.000 0.817 68 A CB 0.783 19.779 19.000 -0.006 0.000 1.069 68 A HN 0.957 nan 8.150 nan 0.000 0.492 69 S N -1.043 114.686 115.700 0.048 0.000 2.654 69 S HA 0.607 5.075 4.470 -0.003 0.000 0.283 69 S C -0.501 174.107 174.600 0.014 0.000 1.180 69 S CA -0.469 57.777 58.200 0.077 0.000 1.021 69 S CB 1.356 64.611 63.200 0.092 0.000 1.018 69 S HN 0.621 nan 8.310 nan 0.000 0.532 70 V N 2.276 122.215 119.914 0.043 0.000 2.709 70 V HA 0.671 4.789 4.120 -0.003 0.000 0.308 70 V C -0.548 175.570 176.094 0.041 0.000 1.062 70 V CA -0.755 61.547 62.300 0.002 0.000 0.901 70 V CB 1.657 33.450 31.823 -0.050 0.000 1.003 70 V HN 0.765 nan 8.190 nan 0.000 0.425 71 V N 1.060 120.990 119.914 0.026 0.000 2.962 71 V HA 1.156 5.274 4.120 -0.003 0.000 0.313 71 V C 0.053 176.155 176.094 0.012 0.000 1.099 71 V CA 0.125 62.449 62.300 0.040 0.000 0.971 71 V CB 1.448 33.306 31.823 0.059 0.000 1.028 71 V HN 1.377 nan 8.190 nan 0.000 0.430 72 G N 1.716 110.531 108.800 0.025 0.000 2.335 72 G HA2 0.738 4.697 3.960 -0.003 0.000 0.291 72 G HA3 0.738 4.697 3.960 -0.003 0.000 0.291 72 G C -1.574 173.350 174.900 0.040 0.000 1.261 72 G CA 0.049 45.104 45.100 -0.075 0.000 0.871 72 G HN 2.099 nan 8.290 nan 0.000 0.491 73 F N -1.570 118.373 119.950 -0.012 0.000 2.741 73 F HA 0.881 5.407 4.527 -0.003 0.000 0.311 73 F C -0.395 175.404 175.800 -0.003 0.000 1.149 73 F CA -1.106 56.873 58.000 -0.034 0.000 0.930 73 F CB 1.087 40.035 39.000 -0.086 0.000 1.312 73 F HN 0.661 nan 8.300 nan 0.000 0.450 74 S N -0.659 115.206 115.700 0.276 0.000 2.751 74 S HA 0.470 4.938 4.470 -0.003 0.000 0.310 74 S C -1.497 173.242 174.600 0.231 0.000 1.128 74 S CA -0.607 57.717 58.200 0.207 0.000 0.931 74 S CB 1.366 64.609 63.200 0.071 0.000 1.177 74 S HN 1.037 nan 8.310 nan 0.000 0.530 75 D N 1.210 121.714 120.400 0.173 0.000 7.686 75 D HA -0.181 4.458 4.640 -0.003 0.000 0.091 75 D C -0.720 175.638 176.300 0.097 0.000 1.019 75 D CA 0.624 54.698 54.000 0.123 0.000 0.815 75 D CB -0.171 40.673 40.800 0.074 0.000 1.611 75 D HN 0.343 nan 8.370 nan 0.000 0.915 76 S N 3.466 119.219 115.700 0.089 0.000 3.681 76 S HA 0.485 4.954 4.470 -0.003 0.000 0.203 76 S C 1.262 175.870 174.600 0.013 0.000 1.408 76 S CA -0.080 58.135 58.200 0.026 0.000 0.942 76 S CB 0.791 64.029 63.200 0.064 0.000 1.437 76 S HN 0.606 nan 8.310 nan 0.000 0.482 77 A N 1.959 124.782 122.820 0.004 0.000 2.248 77 A HA -0.015 4.304 4.320 -0.003 0.000 0.210 77 A C 1.582 179.160 177.584 -0.012 0.000 1.174 77 A CA 1.041 53.078 52.037 -0.001 0.000 0.750 77 A CB -0.174 18.826 19.000 -0.001 0.000 0.780 77 A HN 0.745 nan 8.150 nan 0.000 0.478 78 N N -3.227 115.460 118.700 -0.022 0.000 2.666 78 N HA -0.040 4.699 4.740 -0.003 0.000 0.369 78 N C -1.126 174.357 175.510 -0.045 0.000 0.609 78 N CA 0.789 53.821 53.050 -0.029 0.000 1.718 78 N CB 0.344 38.812 38.487 -0.032 0.000 1.155 78 N HN 0.084 nan 8.380 nan 0.000 1.821 79 T N 0.763 115.267 114.554 -0.083 0.000 0.546 79 T HA -0.159 4.189 4.350 -0.003 0.000 0.773 79 T C 0.009 174.653 174.700 -0.092 0.000 0.992 79 T CA 0.900 62.915 62.100 -0.141 0.000 4.073 79 T CB -0.739 68.009 68.868 -0.201 0.000 2.301 79 T HN 0.380 nan 8.240 nan 0.000 0.397 80 S N 2.923 118.564 115.700 -0.098 0.000 2.768 80 S HA 0.469 4.938 4.470 -0.003 0.000 0.246 80 S C 0.363 174.931 174.600 -0.052 0.000 1.006 80 S CA -0.240 57.923 58.200 -0.061 0.000 1.075 80 S CB -1.047 62.123 63.200 -0.051 0.000 0.786 80 S HN 0.712 nan 8.310 nan 0.000 0.468 81 L N -3.282 117.910 121.223 -0.051 0.000 2.847 81 L HA 0.645 4.984 4.340 -0.003 0.000 0.243 81 L C -0.006 176.913 176.870 0.081 0.000 0.978 81 L CA -0.396 54.438 54.840 -0.009 0.000 1.030 81 L CB 0.480 42.527 42.059 -0.020 0.000 1.351 81 L HN 0.079 nan 8.230 nan 0.000 0.512 82 G N 1.217 110.060 108.800 0.072 0.000 2.151 82 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.140 82 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.140 82 G C 0.041 174.990 174.900 0.081 0.000 1.020 82 G CA 0.314 45.483 45.100 0.116 0.000 0.688 82 G HN 0.721 nan 8.290 nan 0.000 0.500 83 K N -1.190 119.232 120.400 0.036 0.000 3.172 83 K HA 0.102 4.420 4.320 -0.003 0.000 0.237 83 K C 1.349 177.947 176.600 -0.003 0.000 2.324 83 K CA 0.404 56.701 56.287 0.017 0.000 1.521 83 K CB -0.665 31.851 32.500 0.027 0.000 2.603 83 K HN 0.030 nan 8.250 nan 0.000 0.537 84 K N 0.615 121.010 120.400 -0.008 0.000 2.305 84 K HA 0.146 4.464 4.320 -0.003 0.000 0.199 84 K C 1.545 178.133 176.600 -0.018 0.000 1.047 84 K CA 1.346 57.624 56.287 -0.015 0.000 0.976 84 K CB 0.764 33.254 32.500 -0.018 0.000 0.765 84 K HN 0.410 nan 8.250 nan 0.000 0.474 85 G N 0.333 109.120 108.800 -0.021 0.000 2.579 85 G HA2 -0.032 3.926 3.960 -0.003 0.000 0.160 85 G HA3 -0.032 3.926 3.960 -0.003 0.000 0.160 85 G C -0.374 174.507 174.900 -0.031 0.000 1.386 85 G CA -0.312 44.773 45.100 -0.025 0.000 0.713 85 G HN 0.203 nan 8.290 nan 0.000 0.688 86 E N 1.930 122.110 120.200 -0.032 0.000 2.415 86 E HA 0.337 4.685 4.350 -0.003 0.000 0.262 86 E C 0.649 177.214 176.600 -0.058 0.000 1.038 86 E CA 0.041 56.415 56.400 -0.044 0.000 0.921 86 E CB 0.518 30.196 29.700 -0.036 0.000 0.950 86 E HN 0.385 nan 8.360 nan 0.000 0.438 87 T N 1.921 116.418 114.554 -0.094 0.000 2.860 87 T HA 0.013 4.361 4.350 -0.003 0.000 0.299 87 T C 1.150 175.758 174.700 -0.154 0.000 1.045 87 T CA -0.691 61.330 62.100 -0.132 0.000 1.071 87 T CB 0.856 69.611 68.868 -0.188 0.000 0.985 87 T HN 0.539 nan 8.240 nan 0.000 0.537 88 L N 1.876 122.988 121.223 -0.186 0.000 2.046 88 L HA 0.081 4.419 4.340 -0.003 0.000 0.208 88 L C 2.715 179.412 176.870 -0.288 0.000 1.077 88 L CA 2.291 56.999 54.840 -0.219 0.000 0.747 88 L CB -1.670 40.202 42.059 -0.313 0.000 0.896 88 L HN 0.932 nan 8.230 nan 0.000 0.432 89 A N -0.561 121.972 122.820 -0.478 0.000 1.892 89 A HA -0.281 4.037 4.320 -0.003 0.000 0.218 89 A C 2.030 179.276 177.584 -0.563 0.000 1.188 89 A CA 2.226 53.703 52.037 -0.933 0.000 0.631 89 A CB -0.985 17.084 19.000 -1.552 0.000 0.822 89 A HN 0.557 nan 8.150 nan 0.000 0.447 90 D N -1.121 119.074 120.400 -0.342 0.000 2.149 90 D HA -0.046 4.593 4.640 -0.003 0.000 0.201 90 D C 2.074 178.310 176.300 -0.107 0.000 0.972 90 D CA 1.587 55.478 54.000 -0.183 0.000 0.835 90 D CB -0.581 40.143 40.800 -0.127 0.000 0.966 90 D HN 0.416 nan 8.370 nan 0.000 0.476 91 T N 0.843 115.351 114.554 -0.076 0.000 2.652 91 T HA -0.135 4.214 4.350 -0.003 0.000 0.267 91 T C 2.027 176.737 174.700 0.018 0.000 1.039 91 T CA 0.703 62.813 62.100 0.016 0.000 1.153 91 T CB -0.203 68.745 68.868 0.134 0.000 0.863 91 T HN 0.039 nan 8.240 nan 0.000 0.428 92 I N 1.280 121.852 120.570 0.004 0.000 2.226 92 I HA -0.135 4.033 4.170 -0.003 0.000 0.245 92 I C 2.655 178.769 176.117 -0.006 0.000 1.100 92 I CA 1.074 62.390 61.300 0.026 0.000 1.374 92 I CB -0.565 37.460 38.000 0.043 0.000 1.057 92 I HN 0.119 nan 8.210 nan 0.000 0.413 93 S N -0.157 115.536 115.700 -0.011 0.000 2.365 93 S HA -0.187 4.281 4.470 -0.003 0.000 0.225 93 S C 2.167 176.719 174.600 -0.079 0.000 1.039 93 S CA 1.640 59.842 58.200 0.004 0.000 1.033 93 S CB -0.496 62.713 63.200 0.015 0.000 0.887 93 S HN 0.269 nan 8.310 nan 0.000 0.447 94 V N 2.270 122.105 119.914 -0.132 0.000 2.244 94 V HA -0.130 3.988 4.120 -0.003 0.000 0.244 94 V C 2.215 177.967 176.094 -0.571 0.000 1.042 94 V CA 1.282 63.418 62.300 -0.274 0.000 1.006 94 V CB -0.596 31.104 31.823 -0.204 0.000 0.641 94 V HN 0.408 nan 8.190 nan 0.000 0.446 95 I N 1.487 121.814 120.570 -0.406 0.000 2.335 95 I HA -0.199 3.969 4.170 -0.003 0.000 0.251 95 I C 2.592 178.566 176.117 -0.239 0.000 1.129 95 I CA 2.225 63.302 61.300 -0.372 0.000 1.402 95 I CB -1.500 36.481 38.000 -0.031 0.000 1.069 95 I HN 0.548 nan 8.210 nan 0.000 0.424 96 S N -0.171 115.446 115.700 -0.139 0.000 2.515 96 S HA -0.096 4.372 4.470 -0.003 0.000 0.231 96 S C 1.795 176.367 174.600 -0.045 0.000 0.987 96 S CA 1.063 59.234 58.200 -0.048 0.000 0.936 96 S CB -0.943 62.257 63.200 -0.001 0.000 0.766 96 S HN 0.623 nan 8.310 nan 0.000 0.528 97 T N -2.158 112.320 114.554 -0.126 0.000 3.081 97 T HA 0.154 4.502 4.350 -0.003 0.000 0.255 97 T C 1.207 176.006 174.700 0.165 0.000 1.113 97 T CA 0.071 62.167 62.100 -0.007 0.000 1.082 97 T CB -0.440 68.426 68.868 -0.003 0.000 0.939 97 T HN 0.445 nan 8.240 nan 0.000 0.506 98 Y N 1.999 122.321 120.300 0.038 0.000 2.396 98 Y HA 0.453 5.001 4.550 -0.003 0.000 0.292 98 Y C 1.457 177.376 175.900 0.031 0.000 1.128 98 Y CA -1.118 57.002 58.100 0.034 0.000 1.194 98 Y CB -0.623 37.861 38.460 0.039 0.000 1.124 98 Y HN 0.282 nan 8.280 nan 0.000 0.543 99 V N -2.280 117.749 119.914 0.192 0.000 3.177 99 V HA 0.467 4.585 4.120 -0.003 0.000 0.319 99 V C 0.450 176.588 176.094 0.073 0.000 1.125 99 V CA -0.759 61.611 62.300 0.117 0.000 1.029 99 V CB 1.914 33.795 31.823 0.097 0.000 1.119 99 V HN -0.010 nan 8.190 nan 0.000 0.452 100 D N 0.829 121.264 120.400 0.057 0.000 2.346 100 D HA 0.468 5.106 4.640 -0.003 0.000 0.206 100 D C 0.575 176.890 176.300 0.024 0.000 1.001 100 D CA 1.543 55.568 54.000 0.042 0.000 0.871 100 D CB 1.181 42.011 40.800 0.050 0.000 0.943 100 D HN 0.985 nan 8.370 nan 0.000 0.518 101 A N 0.088 122.922 122.820 0.022 0.000 2.597 101 A HA 0.622 4.940 4.320 -0.003 0.000 0.292 101 A C -1.681 175.900 177.584 -0.004 0.000 1.057 101 A CA -0.622 51.420 52.037 0.009 0.000 0.674 101 A CB 1.011 20.015 19.000 0.006 0.000 1.278 101 A HN 0.002 nan 8.150 nan 0.000 0.416 102 I N 1.017 121.578 120.570 -0.015 0.000 2.466 102 I HA 0.476 4.644 4.170 -0.003 0.000 0.289 102 I C -0.863 175.183 176.117 -0.119 0.000 1.026 102 I CA -0.969 60.302 61.300 -0.048 0.000 1.078 102 I CB 2.075 40.070 38.000 -0.008 0.000 1.249 102 I HN 0.353 nan 8.210 nan 0.000 0.429 103 V N 7.467 127.245 119.914 -0.226 0.000 2.398 103 V HA 0.576 4.695 4.120 -0.003 0.000 0.286 103 V C -0.053 175.788 176.094 -0.421 0.000 1.026 103 V CA -0.406 61.644 62.300 -0.417 0.000 0.868 103 V CB 1.568 32.962 31.823 -0.714 0.000 0.982 103 V HN 0.757 nan 8.190 nan 0.000 0.443 104 M N 4.519 123.882 119.600 -0.394 0.000 2.484 104 M HA 0.738 5.216 4.480 -0.003 0.000 0.289 104 M C -1.120 174.951 176.300 -0.383 0.000 1.206 104 M CA -0.809 54.265 55.300 -0.376 0.000 0.892 104 M CB 2.583 35.171 32.600 -0.019 0.000 1.712 104 M HN 0.467 nan 8.290 nan 0.000 0.462 105 R N 1.601 121.819 120.500 -0.469 0.000 2.599 105 R HA 0.602 4.940 4.340 -0.003 0.000 0.295 105 R C -1.815 174.528 176.300 0.072 0.000 0.963 105 R CA -0.394 55.542 56.100 -0.272 0.000 0.883 105 R CB 1.452 31.494 30.300 -0.429 0.000 1.171 105 R HN 0.918 nan 8.270 nan 0.000 0.450 106 H N 4.391 123.441 119.070 -0.033 0.000 3.012 106 H HA 0.293 4.847 4.556 -0.003 0.000 0.367 106 H C -2.308 173.011 175.328 -0.015 0.000 1.211 106 H CA -1.923 54.123 56.048 -0.003 0.000 1.139 106 H CB 2.963 32.631 29.762 -0.156 0.000 1.838 106 H HN 0.422 nan 8.280 nan 0.000 0.550 107 P HA 0.024 nan 4.420 nan 0.000 0.240 107 P C -0.351 177.024 177.300 0.126 0.000 1.190 107 P CA 0.514 63.640 63.100 0.042 0.000 0.781 107 P CB 1.113 32.789 31.700 -0.040 0.000 0.931 108 Q N 0.617 120.610 119.800 0.322 0.000 2.271 108 Q HA 0.264 4.602 4.340 -0.003 0.000 0.258 108 Q C -0.461 175.558 176.000 0.033 0.000 0.936 108 Q CA -0.716 55.175 55.803 0.147 0.000 0.909 108 Q CB 1.225 30.041 28.738 0.131 0.000 1.253 108 Q HN 0.007 nan 8.270 nan 0.000 0.440 109 E N 0.444 120.647 120.200 0.006 0.000 2.414 109 E HA 0.181 4.529 4.350 -0.003 0.000 0.263 109 E C 0.900 177.462 176.600 -0.062 0.000 1.000 109 E CA 1.360 57.748 56.400 -0.019 0.000 0.914 109 E CB 0.316 30.012 29.700 -0.006 0.000 0.948 109 E HN 0.861 nan 8.360 nan 0.000 0.444 110 G N 1.950 110.706 108.800 -0.073 0.000 2.176 110 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.253 110 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.253 110 G C 1.177 175.981 174.900 -0.159 0.000 0.979 110 G CA 0.643 45.686 45.100 -0.096 0.000 0.641 110 G HN 0.693 nan 8.290 nan 0.000 0.530 111 A N 0.517 123.191 122.820 -0.244 0.000 1.892 111 A HA 0.271 4.589 4.320 -0.003 0.000 0.218 111 A C 2.855 180.266 177.584 -0.288 0.000 1.188 111 A CA 3.119 54.898 52.037 -0.429 0.000 0.631 111 A CB -0.943 17.569 19.000 -0.812 0.000 0.822 111 A HN 1.846 nan 8.150 nan 0.000 0.447 112 A N -0.533 122.177 122.820 -0.184 0.000 1.930 112 A HA -0.095 4.224 4.320 -0.003 0.000 0.217 112 A C 2.174 179.681 177.584 -0.128 0.000 1.175 112 A CA 1.941 53.901 52.037 -0.129 0.000 0.627 112 A CB -0.406 18.548 19.000 -0.076 0.000 0.815 112 A HN 0.516 nan 8.150 nan 0.000 0.443 113 R N -0.138 120.292 120.500 -0.116 0.000 2.092 113 R HA -0.024 4.315 4.340 -0.003 0.000 0.231 113 R C 1.959 178.188 176.300 -0.118 0.000 1.119 113 R CA 1.608 57.638 56.100 -0.118 0.000 0.970 113 R CB -0.687 29.561 30.300 -0.086 0.000 0.864 113 R HN 0.504 nan 8.270 nan 0.000 0.440 114 L N -0.216 120.951 121.223 -0.094 0.000 2.046 114 L HA -0.040 4.298 4.340 -0.003 0.000 0.208 114 L C 2.194 179.107 176.870 0.070 0.000 1.077 114 L CA 1.770 56.603 54.840 -0.012 0.000 0.747 114 L CB -0.488 41.541 42.059 -0.049 0.000 0.896 114 L HN 0.329 nan 8.230 nan 0.000 0.432 115 A N -1.173 121.629 122.820 -0.031 0.000 1.908 115 A HA -0.247 4.071 4.320 -0.003 0.000 0.218 115 A C 2.311 179.879 177.584 -0.026 0.000 1.181 115 A CA 2.289 54.331 52.037 0.008 0.000 0.627 115 A CB -1.256 17.711 19.000 -0.055 0.000 0.818 115 A HN 0.479 nan 8.150 nan 0.000 0.445 116 T N -0.080 114.356 114.554 -0.196 0.000 2.721 116 T HA -0.179 4.169 4.350 -0.003 0.000 0.268 116 T C 1.504 176.025 174.700 -0.298 0.000 1.038 116 T CA 1.940 63.763 62.100 -0.461 0.000 1.145 116 T CB -0.342 68.154 68.868 -0.620 0.000 0.858 116 T HN 0.711 nan 8.240 nan 0.000 0.459 117 E N -0.982 119.073 120.200 -0.241 0.000 2.511 117 E HA 0.051 4.399 4.350 -0.003 0.000 0.196 117 E C 0.527 176.700 176.600 -0.713 0.000 1.066 117 E CA 0.415 56.546 56.400 -0.449 0.000 0.871 117 E CB 0.145 29.514 29.700 -0.552 0.000 0.863 117 E HN 0.559 nan 8.360 nan 0.000 0.520 118 F N -1.150 118.749 119.950 -0.085 0.000 2.856 118 F HA 0.086 4.611 4.527 -0.003 0.000 0.338 118 F C 1.767 177.540 175.800 -0.045 0.000 1.100 118 F CA -0.154 57.810 58.000 -0.060 0.000 1.150 118 F CB 0.824 39.785 39.000 -0.065 0.000 1.101 118 F HN -0.067 nan 8.300 nan 0.000 0.548 119 S N -0.913 114.829 115.700 0.071 0.000 2.575 119 S HA 0.450 4.918 4.470 -0.003 0.000 0.215 119 S C 1.602 176.236 174.600 0.056 0.000 0.966 119 S CA 0.380 58.621 58.200 0.068 0.000 0.911 119 S CB -0.444 62.802 63.200 0.077 0.000 0.780 119 S HN 0.523 nan 8.310 nan 0.000 0.514 120 G N 3.869 112.689 108.800 0.033 0.000 2.622 120 G HA2 -0.469 3.489 3.960 -0.003 0.000 0.307 120 G HA3 -0.469 3.489 3.960 -0.003 0.000 0.307 120 G C 0.614 175.534 174.900 0.034 0.000 1.226 120 G CA 0.464 45.576 45.100 0.021 0.000 0.997 120 G HN 0.773 nan 8.290 nan 0.000 0.551 121 N N 0.799 119.505 118.700 0.009 0.000 2.461 121 N HA 0.094 4.832 4.740 -0.003 0.000 0.188 121 N C 0.633 176.123 175.510 -0.033 0.000 1.134 121 N CA 1.030 54.065 53.050 -0.024 0.000 0.878 121 N CB 0.235 38.704 38.487 -0.029 0.000 0.972 121 N HN 0.538 nan 8.380 nan 0.000 0.456 122 V N 2.648 122.573 119.914 0.019 0.000 2.408 122 V HA 0.270 4.388 4.120 -0.003 0.000 0.267 122 V C -2.097 174.039 176.094 0.070 0.000 1.047 122 V CA -1.512 60.802 62.300 0.023 0.000 0.937 122 V CB 1.002 32.847 31.823 0.037 0.000 0.999 122 V HN 0.047 nan 8.190 nan 0.000 0.472 123 P HA 0.137 nan 4.420 nan 0.000 0.268 123 P C -0.702 176.684 177.300 0.143 0.000 1.205 123 P CA 0.152 63.231 63.100 -0.034 0.000 0.771 123 P CB 0.906 32.532 31.700 -0.123 0.000 0.858 124 V N 4.727 124.847 119.914 0.343 0.000 2.487 124 V HA 0.503 4.621 4.120 -0.003 0.000 0.298 124 V C -1.400 174.757 176.094 0.105 0.000 1.028 124 V CA -0.822 61.566 62.300 0.147 0.000 0.860 124 V CB 1.031 32.889 31.823 0.059 0.000 0.991 124 V HN 0.161 nan 8.190 nan 0.000 0.427 125 L N 5.704 126.940 121.223 0.021 0.000 2.296 125 L HA 0.547 4.885 4.340 -0.003 0.000 0.286 125 L C 0.201 177.063 176.870 -0.015 0.000 1.023 125 L CA -0.232 54.631 54.840 0.039 0.000 0.812 125 L CB 1.239 43.339 42.059 0.069 0.000 1.223 125 L HN 0.710 nan 8.230 nan 0.000 0.421 126 N N 2.049 120.779 118.700 0.050 0.000 2.405 126 N HA 0.295 5.034 4.740 -0.003 0.000 0.260 126 N C 0.454 176.032 175.510 0.113 0.000 1.152 126 N CA 0.136 53.208 53.050 0.036 0.000 0.948 126 N CB 1.514 40.033 38.487 0.055 0.000 1.111 126 N HN 0.733 nan 8.380 nan 0.000 0.485 127 A N 2.400 125.225 122.820 0.008 0.000 2.345 127 A HA 0.497 4.815 4.320 -0.003 0.000 0.225 127 A C 0.682 178.214 177.584 -0.087 0.000 1.243 127 A CA 0.360 52.467 52.037 0.116 0.000 0.875 127 A CB -0.577 18.359 19.000 -0.106 0.000 0.929 127 A HN 0.845 nan 8.150 nan 0.000 0.502 128 G N 0.785 109.520 108.800 -0.108 0.000 2.621 128 G HA2 0.350 4.308 3.960 -0.003 0.000 0.355 128 G HA3 0.350 4.308 3.960 -0.003 0.000 0.355 128 G C -1.578 173.278 174.900 -0.072 0.000 1.509 128 G CA -0.214 44.764 45.100 -0.202 0.000 1.000 128 G HN 0.477 nan 8.290 nan 0.000 0.646 129 D N 1.840 122.225 120.400 -0.024 0.000 2.375 129 D HA 0.571 5.209 4.640 -0.003 0.000 0.259 129 D C 1.104 177.417 176.300 0.022 0.000 1.235 129 D CA 0.534 54.536 54.000 0.004 0.000 0.924 129 D CB 0.664 41.449 40.800 -0.025 0.000 1.143 129 D HN 1.899 nan 8.370 nan 0.000 0.529 130 G N 2.771 111.593 108.800 0.037 0.000 2.574 130 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.286 130 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.286 130 G C 0.667 175.592 174.900 0.041 0.000 1.212 130 G CA 0.611 45.736 45.100 0.040 0.000 0.979 130 G HN 1.183 nan 8.290 nan 0.000 0.557 131 S N 0.748 116.481 115.700 0.055 0.000 2.618 131 S HA 0.304 4.773 4.470 -0.003 0.000 0.242 131 S C 1.034 175.689 174.600 0.092 0.000 0.972 131 S CA 0.911 59.159 58.200 0.080 0.000 1.004 131 S CB 0.350 63.617 63.200 0.112 0.000 0.778 131 S HN 0.883 nan 8.310 nan 0.000 0.459 132 N N 1.582 120.323 118.700 0.069 0.000 2.308 132 N HA 0.116 4.854 4.740 -0.003 0.000 0.224 132 N C 0.122 175.688 175.510 0.092 0.000 1.024 132 N CA 0.721 53.813 53.050 0.071 0.000 1.118 132 N CB 0.143 38.650 38.487 0.033 0.000 1.399 132 N HN 0.246 nan 8.380 nan 0.000 0.594 133 Q N -0.792 119.058 119.800 0.083 0.000 2.359 133 Q HA 0.256 4.594 4.340 -0.003 0.000 0.275 133 Q C -1.018 175.089 176.000 0.177 0.000 1.082 133 Q CA -0.398 55.477 55.803 0.120 0.000 0.849 133 Q CB 1.672 30.469 28.738 0.098 0.000 1.377 133 Q HN 0.591 nan 8.270 nan 0.000 0.452 134 H N 0.440 119.562 119.070 0.086 0.000 3.080 134 H HA 0.244 4.799 4.556 -0.003 0.000 0.211 134 H C -2.232 173.167 175.328 0.117 0.000 1.359 134 H CA -1.976 54.137 56.048 0.108 0.000 1.322 134 H CB 0.369 30.196 29.762 0.108 0.000 2.164 134 H HN 0.237 nan 8.280 nan 0.000 0.526 135 P HA -0.229 nan 4.420 nan 0.000 0.217 135 P C 1.735 179.106 177.300 0.119 0.000 1.162 135 P CA 3.026 66.221 63.100 0.159 0.000 0.901 135 P CB 0.051 31.850 31.700 0.164 0.000 0.793 136 T N -3.485 111.163 114.554 0.157 0.000 2.915 136 T HA -0.182 4.166 4.350 -0.003 0.000 0.269 136 T C 1.969 176.630 174.700 -0.065 0.000 1.071 136 T CA 1.242 63.379 62.100 0.063 0.000 1.132 136 T CB -0.793 68.124 68.868 0.081 0.000 0.878 136 T HN 0.048 nan 8.240 nan 0.000 0.479 137 Q N 1.418 121.066 119.800 -0.253 0.000 2.119 137 Q HA -0.028 4.310 4.340 -0.003 0.000 0.201 137 Q C 2.234 178.191 176.000 -0.071 0.000 0.972 137 Q CA 2.051 57.667 55.803 -0.311 0.000 0.847 137 Q CB -0.933 27.374 28.738 -0.720 0.000 0.903 137 Q HN 0.561 nan 8.270 nan 0.000 0.433 138 T N 0.638 115.174 114.554 -0.031 0.000 2.904 138 T HA -0.008 4.340 4.350 -0.003 0.000 0.267 138 T C 1.608 176.357 174.700 0.081 0.000 1.059 138 T CA 1.002 63.127 62.100 0.042 0.000 1.137 138 T CB -0.127 68.774 68.868 0.055 0.000 0.879 138 T HN 0.210 nan 8.240 nan 0.000 0.467 139 L N 1.002 122.271 121.223 0.076 0.000 2.141 139 L HA 0.059 4.397 4.340 -0.003 0.000 0.209 139 L C 2.403 179.359 176.870 0.143 0.000 1.094 139 L CA 0.861 55.765 54.840 0.106 0.000 0.763 139 L CB -0.447 41.659 42.059 0.078 0.000 0.908 139 L HN 0.296 nan 8.230 nan 0.000 0.437 140 L N -1.051 120.237 121.223 0.109 0.000 2.156 140 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 140 L C 1.868 178.876 176.870 0.230 0.000 1.095 140 L CA 1.442 56.381 54.840 0.165 0.000 0.770 140 L CB -0.333 41.771 42.059 0.076 0.000 0.914 140 L HN 0.228 nan 8.230 nan 0.000 0.439 141 D N 0.723 121.237 120.400 0.190 0.000 2.097 141 D HA -0.145 4.493 4.640 -0.003 0.000 0.197 141 D C 2.414 178.824 176.300 0.183 0.000 0.984 141 D CA 1.502 55.639 54.000 0.227 0.000 0.826 141 D CB -0.215 40.729 40.800 0.241 0.000 0.973 141 D HN 0.380 nan 8.370 nan 0.000 0.460 142 L N -0.175 121.135 121.223 0.145 0.000 2.017 142 L HA -0.131 4.207 4.340 -0.003 0.000 0.208 142 L C 2.379 179.318 176.870 0.114 0.000 1.073 142 L CA 0.744 55.635 54.840 0.086 0.000 0.745 142 L CB -0.448 41.658 42.059 0.079 0.000 0.894 142 L HN -0.043 nan 8.230 nan 0.000 0.432 143 F N 0.842 120.829 119.950 0.062 0.000 2.161 143 F HA -0.244 4.281 4.527 -0.002 0.000 0.300 143 F C 2.421 178.277 175.800 0.094 0.000 1.089 143 F CA 2.022 60.067 58.000 0.075 0.000 1.282 143 F CB -0.495 38.566 39.000 0.103 0.000 1.010 143 F HN -0.056 nan 8.300 nan 0.000 0.485 144 T N 1.205 115.834 114.554 0.125 0.000 2.777 144 T HA -0.124 4.224 4.350 -0.003 0.000 0.266 144 T C 2.116 176.812 174.700 -0.007 0.000 1.040 144 T CA 1.843 63.995 62.100 0.086 0.000 1.141 144 T CB -0.381 68.643 68.868 0.260 0.000 0.868 144 T HN 0.255 nan 8.240 nan 0.000 0.444 145 I N 0.975 121.551 120.570 0.009 0.000 2.179 145 I HA -0.196 3.972 4.170 -0.003 0.000 0.242 145 I C 2.859 178.900 176.117 -0.127 0.000 1.088 145 I CA 1.309 62.581 61.300 -0.046 0.000 1.357 145 I CB -0.422 37.562 38.000 -0.026 0.000 1.051 145 I HN 0.254 nan 8.210 nan 0.000 0.409 146 Q N 0.988 120.698 119.800 -0.150 0.000 2.096 146 Q HA -0.302 4.036 4.340 -0.003 0.000 0.204 146 Q C 2.173 178.046 176.000 -0.212 0.000 0.982 146 Q CA 2.108 57.808 55.803 -0.173 0.000 0.850 146 Q CB -0.090 28.566 28.738 -0.138 0.000 0.901 146 Q HN 0.560 nan 8.270 nan 0.000 0.422 147 E N -0.524 119.483 120.200 -0.322 0.000 2.106 147 E HA -0.148 4.200 4.350 -0.003 0.000 0.192 147 E C 1.575 178.047 176.600 -0.213 0.000 0.984 147 E CA 1.649 57.856 56.400 -0.321 0.000 0.806 147 E CB 0.025 29.414 29.700 -0.519 0.000 0.750 147 E HN 0.491 nan 8.360 nan 0.000 0.458 148 T N -2.281 112.139 114.554 -0.223 0.000 3.081 148 T HA 0.099 4.448 4.350 -0.003 0.000 0.250 148 T C 1.382 175.943 174.700 -0.232 0.000 1.100 148 T CA -0.031 61.895 62.100 -0.291 0.000 1.038 148 T CB 0.484 69.059 68.868 -0.488 0.000 0.962 148 T HN 0.013 nan 8.240 nan 0.000 0.516 149 Q N 0.026 119.722 119.800 -0.174 0.000 2.164 149 Q HA 0.350 4.688 4.340 -0.003 0.000 0.226 149 Q C 1.753 177.688 176.000 -0.109 0.000 0.813 149 Q CA 0.608 56.331 55.803 -0.133 0.000 0.978 149 Q CB 0.808 29.476 28.738 -0.116 0.000 1.149 149 Q HN 0.647 nan 8.270 nan 0.000 0.489 150 G N 2.720 111.451 108.800 -0.114 0.000 2.257 150 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.267 150 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.267 150 G C 0.397 175.253 174.900 -0.074 0.000 0.984 150 G CA 1.041 46.090 45.100 -0.086 0.000 0.626 150 G HN 0.375 nan 8.290 nan 0.000 0.540 151 R N -1.385 119.059 120.500 -0.092 0.000 2.762 151 R HA 0.646 4.985 4.340 -0.003 0.000 0.271 151 R C -0.502 175.704 176.300 -0.156 0.000 1.038 151 R CA -0.642 55.403 56.100 -0.090 0.000 0.906 151 R CB 0.090 30.357 30.300 -0.055 0.000 1.259 151 R HN 0.418 nan 8.270 nan 0.000 0.457 152 L N -0.021 121.070 121.223 -0.221 0.000 3.184 152 L HA 0.407 4.745 4.340 -0.003 0.000 0.283 152 L C -0.523 176.167 176.870 -0.300 0.000 1.218 152 L CA -0.100 54.473 54.840 -0.445 0.000 1.028 152 L CB 0.442 41.856 42.059 -1.074 0.000 1.400 152 L HN 0.451 nan 8.230 nan 0.000 0.591 153 D N 0.009 120.354 120.400 -0.092 0.000 2.350 153 D HA 0.242 4.880 4.640 -0.003 0.000 0.238 153 D C -0.296 175.967 176.300 -0.060 0.000 0.989 153 D CA -0.630 53.372 54.000 0.003 0.000 0.921 153 D CB 1.514 42.362 40.800 0.079 0.000 1.297 153 D HN -0.067 nan 8.370 nan 0.000 0.490 154 N N 0.151 118.803 118.700 -0.079 0.000 2.686 154 N HA -0.201 4.537 4.740 -0.003 0.000 0.261 154 N C -1.070 174.340 175.510 -0.168 0.000 1.001 154 N CA 0.483 53.454 53.050 -0.132 0.000 0.764 154 N CB -0.942 37.501 38.487 -0.074 0.000 0.898 154 N HN 0.309 nan 8.380 nan 0.000 0.544 155 L N -0.124 120.958 121.223 -0.235 0.000 2.319 155 L HA 0.494 4.832 4.340 -0.003 0.000 0.267 155 L C 0.093 176.773 176.870 -0.317 0.000 1.011 155 L CA -0.951 53.773 54.840 -0.193 0.000 0.818 155 L CB 1.466 43.434 42.059 -0.152 0.000 1.316 155 L HN 0.251 nan 8.230 nan 0.000 0.432 156 H N 0.668 119.698 119.070 -0.068 0.000 2.623 156 H HA 0.451 5.005 4.556 -0.003 0.000 0.299 156 H C -0.937 174.424 175.328 0.056 0.000 1.052 156 H CA -0.287 55.783 56.048 0.037 0.000 1.231 156 H CB 1.330 31.172 29.762 0.133 0.000 1.389 156 H HN 0.097 nan 8.280 nan 0.000 0.469 157 V N 2.795 122.762 119.914 0.089 0.000 2.409 157 V HA 0.614 4.732 4.120 -0.003 0.000 0.291 157 V C 0.045 176.331 176.094 0.321 0.000 1.020 157 V CA -0.851 61.537 62.300 0.147 0.000 0.848 157 V CB 1.434 33.288 31.823 0.051 0.000 0.990 157 V HN 0.871 nan 8.190 nan 0.000 0.430 158 A N 6.529 129.521 122.820 0.287 0.000 2.305 158 A HA 0.912 5.230 4.320 -0.003 0.000 0.322 158 A C -0.460 177.320 177.584 0.327 0.000 1.187 158 A CA -0.536 51.684 52.037 0.304 0.000 0.825 158 A CB 0.840 19.920 19.000 0.134 0.000 1.164 158 A HN 0.821 nan 8.150 nan 0.000 0.498 159 M N 2.650 122.488 119.600 0.396 0.000 2.311 159 M HA 0.511 4.989 4.480 -0.003 0.000 0.325 159 M C -1.154 175.333 176.300 0.312 0.000 1.061 159 M CA -0.514 55.011 55.300 0.375 0.000 0.957 159 M CB 2.130 34.957 32.600 0.378 0.000 1.646 159 M HN 0.406 nan 8.290 nan 0.000 0.434 160 V N 1.719 121.775 119.914 0.237 0.000 2.823 160 V HA 0.991 5.110 4.120 -0.003 0.000 0.312 160 V C 0.371 176.524 176.094 0.098 0.000 1.072 160 V CA -0.068 62.343 62.300 0.185 0.000 0.937 160 V CB 1.478 33.420 31.823 0.199 0.000 1.013 160 V HN 1.122 nan 8.190 nan 0.000 0.430 161 G N 3.011 111.821 108.800 0.017 0.000 2.545 161 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.211 161 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.211 161 G C -0.679 174.136 174.900 -0.141 0.000 1.167 161 G CA 0.103 45.170 45.100 -0.055 0.000 1.151 161 G HN 0.788 nan 8.290 nan 0.000 0.581 162 D N 1.965 122.331 120.400 -0.057 0.000 2.522 162 D HA 0.464 5.103 4.640 -0.003 0.000 0.218 162 D C 1.896 178.162 176.300 -0.056 0.000 1.149 162 D CA -0.227 53.750 54.000 -0.037 0.000 0.981 162 D CB -0.286 40.550 40.800 0.059 0.000 1.041 162 D HN 0.394 nan 8.370 nan 0.000 0.518 163 L N 2.065 123.222 121.223 -0.110 0.000 2.395 163 L HA -0.000 4.338 4.340 -0.003 0.000 0.218 163 L C 2.315 179.141 176.870 -0.073 0.000 1.130 163 L CA 0.397 55.161 54.840 -0.127 0.000 0.826 163 L CB -0.101 41.823 42.059 -0.225 0.000 0.941 163 L HN 0.262 nan 8.230 nan 0.000 0.451 164 K N 0.364 120.672 120.400 -0.154 0.000 2.007 164 K HA -0.155 4.163 4.320 -0.003 0.000 0.206 164 K C 1.836 178.295 176.600 -0.236 0.000 1.047 164 K CA 1.620 57.733 56.287 -0.290 0.000 0.937 164 K CB -0.030 32.140 32.500 -0.550 0.000 0.718 164 K HN 0.151 nan 8.250 nan 0.000 0.438 165 Y N -0.179 120.143 120.300 0.036 0.000 2.497 165 Y HA 0.250 4.798 4.550 -0.003 0.000 0.265 165 Y C 1.054 176.864 175.900 -0.151 0.000 1.111 165 Y CA 0.003 58.109 58.100 0.010 0.000 1.288 165 Y CB 0.199 38.664 38.460 0.009 0.000 1.082 165 Y HN 0.030 nan 8.280 nan 0.000 0.536 166 G N 2.055 110.772 108.800 -0.140 0.000 2.404 166 G HA2 0.062 4.020 3.960 -0.003 0.000 0.289 166 G HA3 0.062 4.020 3.960 -0.003 0.000 0.289 166 G C 1.083 175.644 174.900 -0.564 0.000 1.074 166 G CA -0.406 44.554 45.100 -0.235 0.000 1.210 166 G HN 0.519 nan 8.290 nan 0.000 0.434 167 R N 1.484 121.809 120.500 -0.291 0.000 2.127 167 R HA -0.106 4.232 4.340 -0.003 0.000 0.238 167 R C 1.806 178.047 176.300 -0.099 0.000 1.134 167 R CA 1.689 57.672 56.100 -0.196 0.000 0.975 167 R CB -0.750 29.565 30.300 0.026 0.000 0.865 167 R HN 0.345 nan 8.270 nan 0.000 0.447 168 T N 1.544 116.079 114.554 -0.031 0.000 2.708 168 T HA -0.093 4.255 4.350 -0.003 0.000 0.266 168 T C 1.964 176.631 174.700 -0.055 0.000 1.037 168 T CA 1.927 64.046 62.100 0.032 0.000 1.146 168 T CB -0.176 68.769 68.868 0.128 0.000 0.865 168 T HN 0.362 nan 8.240 nan 0.000 0.435 169 V N -0.418 119.427 119.914 -0.115 0.000 2.667 169 V HA -0.118 4.000 4.120 -0.003 0.000 0.252 169 V C 1.993 178.038 176.094 -0.083 0.000 1.065 169 V CA 1.492 63.697 62.300 -0.158 0.000 1.083 169 V CB -1.248 30.516 31.823 -0.099 0.000 0.692 169 V HN 0.632 nan 8.190 nan 0.000 0.468 170 H N 1.090 120.080 119.070 -0.134 0.000 2.353 170 H HA -0.074 4.480 4.556 -0.003 0.000 0.300 170 H C 2.625 177.896 175.328 -0.095 0.000 1.090 170 H CA 1.401 57.358 56.048 -0.152 0.000 1.327 170 H CB 0.023 29.745 29.762 -0.065 0.000 1.383 170 H HN 0.478 nan 8.280 nan 0.000 0.508 171 S N 0.805 116.552 115.700 0.078 0.000 2.371 171 S HA -0.106 4.362 4.470 -0.003 0.000 0.224 171 S C 2.098 176.710 174.600 0.020 0.000 1.029 171 S CA 0.611 58.847 58.200 0.060 0.000 0.978 171 S CB -0.199 63.046 63.200 0.075 0.000 0.833 171 S HN 0.155 nan 8.310 nan 0.000 0.466 172 L N 2.058 123.257 121.223 -0.040 0.000 2.046 172 L HA -0.095 4.244 4.340 -0.003 0.000 0.208 172 L C 2.233 179.094 176.870 -0.015 0.000 1.077 172 L CA 1.816 56.617 54.840 -0.064 0.000 0.747 172 L CB -1.349 40.557 42.059 -0.256 0.000 0.896 172 L HN 0.205 nan 8.230 nan 0.000 0.432 173 T N -0.699 113.806 114.554 -0.082 0.000 2.708 173 T HA -0.188 4.160 4.350 -0.003 0.000 0.266 173 T C 1.813 176.463 174.700 -0.084 0.000 1.037 173 T CA 1.551 63.542 62.100 -0.182 0.000 1.146 173 T CB -0.186 68.473 68.868 -0.349 0.000 0.865 173 T HN 0.416 nan 8.240 nan 0.000 0.435 174 Q N 0.693 120.471 119.800 -0.037 0.000 2.135 174 Q HA -0.034 4.304 4.340 -0.003 0.000 0.204 174 Q C 2.663 178.723 176.000 0.100 0.000 0.981 174 Q CA 1.546 57.363 55.803 0.024 0.000 0.856 174 Q CB -0.530 28.233 28.738 0.042 0.000 0.902 174 Q HN 0.588 nan 8.270 nan 0.000 0.425 175 A N 0.856 123.751 122.820 0.125 0.000 1.872 175 A HA -0.068 4.250 4.320 -0.003 0.000 0.214 175 A C 2.216 179.995 177.584 0.325 0.000 1.187 175 A CA 0.748 52.907 52.037 0.204 0.000 0.614 175 A CB -0.651 18.456 19.000 0.177 0.000 0.826 175 A HN 0.282 nan 8.150 nan 0.000 0.442 176 L N -0.571 120.822 121.223 0.283 0.000 2.191 176 L HA -0.160 4.178 4.340 -0.003 0.000 0.212 176 L C 2.826 179.966 176.870 0.450 0.000 1.103 176 L CA 0.784 55.838 54.840 0.356 0.000 0.769 176 L CB -0.361 41.933 42.059 0.391 0.000 0.908 176 L HN 0.447 nan 8.230 nan 0.000 0.438 177 A N -0.251 122.789 122.820 0.366 0.000 2.168 177 A HA -0.122 4.196 4.320 -0.003 0.000 0.215 177 A C 2.118 179.825 177.584 0.204 0.000 1.152 177 A CA 0.932 53.144 52.037 0.292 0.000 0.716 177 A CB -0.213 18.885 19.000 0.164 0.000 0.794 177 A HN 0.329 nan 8.150 nan 0.000 0.465 178 K N -1.397 119.124 120.400 0.203 0.000 2.459 178 K HA 0.169 4.487 4.320 -0.003 0.000 0.193 178 K C -0.534 175.989 176.600 -0.129 0.000 1.030 178 K CA 0.107 56.402 56.287 0.014 0.000 1.026 178 K CB 0.064 32.524 32.500 -0.067 0.000 0.809 178 K HN 0.457 nan 8.250 nan 0.000 0.504 179 F N 0.930 120.917 119.950 0.063 0.000 2.461 179 F HA 0.233 4.758 4.527 -0.003 0.000 0.337 179 F C 0.657 176.474 175.800 0.029 0.000 1.079 179 F CA -1.002 57.022 58.000 0.039 0.000 1.032 179 F CB 0.681 39.700 39.000 0.032 0.000 1.327 179 F HN -0.179 nan 8.300 nan 0.000 0.491 180 D N -0.662 119.857 120.400 0.199 0.000 2.198 180 D HA 0.385 5.024 4.640 -0.003 0.000 0.247 180 D C 0.695 177.018 176.300 0.037 0.000 1.010 180 D CA 0.247 54.302 54.000 0.091 0.000 0.880 180 D CB 1.689 42.521 40.800 0.054 0.000 1.209 180 D HN 0.746 nan 8.370 nan 0.000 0.451 181 G N 1.678 110.475 108.800 -0.004 0.000 2.166 181 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.260 181 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.260 181 G C 0.217 175.018 174.900 -0.165 0.000 0.986 181 G CA -0.159 44.899 45.100 -0.070 0.000 0.683 181 G HN 0.486 nan 8.290 nan 0.000 0.527 182 N N 0.007 118.602 118.700 -0.175 0.000 2.520 182 N HA 0.468 5.206 4.740 -0.003 0.000 0.273 182 N C 0.294 175.469 175.510 -0.559 0.000 1.155 182 N CA -0.057 52.751 53.050 -0.404 0.000 0.967 182 N CB 1.213 39.438 38.487 -0.438 0.000 1.092 182 N HN 0.373 nan 8.380 nan 0.000 0.457 183 R N 1.971 122.046 120.500 -0.708 0.000 2.387 183 R HA 0.428 4.766 4.340 -0.003 0.000 0.314 183 R C -1.556 174.260 176.300 -0.806 0.000 0.958 183 R CA -0.424 55.294 56.100 -0.637 0.000 0.846 183 R CB 0.040 29.989 30.300 -0.586 0.000 1.147 183 R HN 0.323 nan 8.270 nan 0.000 0.447 184 F N 4.341 124.047 119.950 -0.407 0.000 2.450 184 F HA 0.452 4.977 4.527 -0.002 0.000 0.332 184 F C -0.602 174.755 175.800 -0.738 0.000 1.093 184 F CA -0.489 57.214 58.000 -0.494 0.000 1.003 184 F CB 1.437 40.083 39.000 -0.589 0.000 1.151 184 F HN 0.388 nan 8.300 nan 0.000 0.474 185 Y N 2.589 122.809 120.300 -0.132 0.000 2.338 185 Y HA 0.476 5.023 4.550 -0.004 0.000 0.328 185 Y C -1.113 174.837 175.900 0.083 0.000 0.965 185 Y CA -1.172 56.924 58.100 -0.007 0.000 1.208 185 Y CB 0.784 39.262 38.460 0.031 0.000 1.132 185 Y HN 0.296 nan 8.280 nan 0.000 0.469 186 F N 4.447 124.665 119.950 0.446 0.000 2.371 186 F HA 0.472 4.998 4.527 -0.002 0.000 0.363 186 F C -0.050 175.911 175.800 0.269 0.000 1.122 186 F CA -1.636 56.525 58.000 0.267 0.000 1.129 186 F CB 0.473 39.546 39.000 0.122 0.000 1.173 186 F HN 0.307 nan 8.300 nan 0.000 0.489 187 I N 3.900 124.721 120.570 0.418 0.000 2.371 187 I HA 0.683 4.851 4.170 -0.003 0.000 0.282 187 I C -0.132 176.101 176.117 0.193 0.000 1.031 187 I CA -0.324 61.189 61.300 0.355 0.000 1.180 187 I CB 0.661 38.878 38.000 0.362 0.000 1.336 187 I HN 0.678 nan 8.210 nan 0.000 0.467 188 A N 8.166 131.007 122.820 0.035 0.000 2.604 188 A HA 0.832 5.150 4.320 -0.003 0.000 0.295 188 A C -2.913 174.387 177.584 -0.474 0.000 1.067 188 A CA -1.275 50.484 52.037 -0.463 0.000 0.683 188 A CB 1.715 20.551 19.000 -0.273 0.000 1.281 188 A HN 0.358 nan 8.150 nan 0.000 0.407 189 P HA 0.185 nan 4.420 nan 0.000 0.271 189 P C -0.363 176.868 177.300 -0.115 0.000 1.218 189 P CA 0.259 63.208 63.100 -0.251 0.000 0.780 189 P CB 0.778 32.337 31.700 -0.235 0.000 0.901 190 D N 2.140 122.539 120.400 -0.002 0.000 2.158 190 D HA -0.170 4.468 4.640 -0.003 0.000 0.197 190 D C 2.008 178.289 176.300 -0.031 0.000 0.995 190 D CA 2.071 56.066 54.000 -0.008 0.000 0.846 190 D CB -0.484 40.331 40.800 0.025 0.000 0.941 190 D HN 0.456 nan 8.370 nan 0.000 0.456 191 A N -0.432 122.378 122.820 -0.017 0.000 2.172 191 A HA 0.027 4.345 4.320 -0.003 0.000 0.216 191 A C 1.237 178.801 177.584 -0.033 0.000 1.154 191 A CA 0.685 52.720 52.037 -0.004 0.000 0.701 191 A CB -0.105 18.917 19.000 0.037 0.000 0.789 191 A HN 0.267 nan 8.150 nan 0.000 0.465 192 L N -0.363 120.804 121.223 -0.092 0.000 3.186 192 L HA 0.400 4.738 4.340 -0.003 0.000 0.292 192 L C 0.453 177.208 176.870 -0.192 0.000 1.303 192 L CA -0.541 54.217 54.840 -0.136 0.000 0.940 192 L CB 0.429 42.420 42.059 -0.112 0.000 1.358 192 L HN 0.254 nan 8.230 nan 0.000 0.581 193 A N 0.606 123.316 122.820 -0.183 0.000 2.351 193 A HA 0.461 4.779 4.320 -0.003 0.000 0.257 193 A C 0.117 177.528 177.584 -0.287 0.000 1.087 193 A CA -0.408 51.510 52.037 -0.197 0.000 0.798 193 A CB 0.466 19.381 19.000 -0.142 0.000 1.033 193 A HN 0.366 nan 8.150 nan 0.000 0.488 194 M N 2.606 121.977 119.600 -0.382 0.000 2.284 194 M HA 0.233 4.711 4.480 -0.003 0.000 0.351 194 M C -2.144 173.819 176.300 -0.561 0.000 1.443 194 M CA -1.488 53.458 55.300 -0.590 0.000 1.031 194 M CB -0.328 31.637 32.600 -1.057 0.000 1.893 194 M HN 0.360 nan 8.290 nan 0.000 0.456 195 P HA -0.054 nan 4.420 nan 0.000 0.267 195 P C -0.301 176.681 177.300 -0.531 0.000 1.195 195 P CA 0.059 62.837 63.100 -0.536 0.000 0.773 195 P CB 0.436 31.716 31.700 -0.701 0.000 0.837 196 Q N 2.395 122.019 119.800 -0.293 0.000 2.167 196 Q HA -0.201 4.137 4.340 -0.003 0.000 0.202 196 Q C 1.761 177.646 176.000 -0.192 0.000 0.970 196 Q CA 1.812 57.485 55.803 -0.217 0.000 0.855 196 Q CB -1.024 27.660 28.738 -0.090 0.000 0.911 196 Q HN 0.659 nan 8.270 nan 0.000 0.438 197 Y N -2.052 118.116 120.300 -0.219 0.000 2.352 197 Y HA -0.005 4.544 4.550 -0.003 0.000 0.292 197 Y C 1.506 177.272 175.900 -0.224 0.000 1.136 197 Y CA 0.567 58.554 58.100 -0.188 0.000 1.227 197 Y CB -0.279 38.078 38.460 -0.172 0.000 0.991 197 Y HN 0.041 nan 8.280 nan 0.000 0.545 198 I N 0.828 120.853 120.570 -0.908 0.000 2.333 198 I HA -0.185 3.983 4.170 -0.003 0.000 0.246 198 I C 2.362 178.168 176.117 -0.519 0.000 1.106 198 I CA 0.993 61.824 61.300 -0.781 0.000 1.411 198 I CB -0.902 36.487 38.000 -1.019 0.000 1.082 198 I HN 0.395 nan 8.210 nan 0.000 0.420 199 L N 0.268 121.150 121.223 -0.568 0.000 2.083 199 L HA -0.222 4.117 4.340 -0.003 0.000 0.209 199 L C 2.169 178.925 176.870 -0.191 0.000 1.083 199 L CA 1.304 55.804 54.840 -0.566 0.000 0.752 199 L CB -0.700 40.952 42.059 -0.678 0.000 0.899 199 L HN 0.211 nan 8.230 nan 0.000 0.433 200 D N -0.253 120.078 120.400 -0.115 0.000 2.117 200 D HA -0.204 4.434 4.640 -0.003 0.000 0.198 200 D C 2.158 178.466 176.300 0.013 0.000 0.982 200 D CA 0.991 54.990 54.000 -0.001 0.000 0.828 200 D CB -0.151 40.656 40.800 0.010 0.000 0.967 200 D HN 0.176 nan 8.370 nan 0.000 0.464 201 M N 0.685 120.269 119.600 -0.026 0.000 2.065 201 M HA -0.163 4.315 4.480 -0.003 0.000 0.259 201 M C 2.042 178.354 176.300 0.020 0.000 1.069 201 M CA 1.321 56.619 55.300 -0.003 0.000 1.110 201 M CB -0.618 31.966 32.600 -0.026 0.000 1.328 201 M HN 0.011 nan 8.290 nan 0.000 0.405 202 L N 0.048 121.271 121.223 0.001 0.000 2.042 202 L HA -0.263 4.075 4.340 -0.003 0.000 0.210 202 L C 2.195 179.179 176.870 0.191 0.000 1.076 202 L CA 1.433 56.336 54.840 0.105 0.000 0.749 202 L CB -1.166 40.959 42.059 0.110 0.000 0.893 202 L HN 0.278 nan 8.230 nan 0.000 0.432 203 D N 0.248 120.775 120.400 0.211 0.000 2.104 203 D HA -0.196 4.442 4.640 -0.003 0.000 0.194 203 D C 2.097 178.464 176.300 0.111 0.000 0.994 203 D CA 1.282 55.399 54.000 0.196 0.000 0.830 203 D CB -0.127 40.786 40.800 0.188 0.000 0.959 203 D HN 0.405 nan 8.370 nan 0.000 0.452 204 E N 0.469 120.720 120.200 0.084 0.000 2.118 204 E HA -0.150 4.198 4.350 -0.003 0.000 0.195 204 E C 1.765 178.399 176.600 0.056 0.000 0.992 204 E CA 0.846 57.280 56.400 0.058 0.000 0.804 204 E CB -0.011 29.716 29.700 0.044 0.000 0.741 204 E HN 0.267 nan 8.360 nan 0.000 0.458 205 K N -0.422 120.020 120.400 0.071 0.000 2.525 205 K HA 0.040 4.358 4.320 -0.003 0.000 0.192 205 K C 0.907 177.550 176.600 0.073 0.000 1.029 205 K CA 0.446 56.775 56.287 0.069 0.000 1.029 205 K CB 0.399 32.950 32.500 0.085 0.000 0.814 205 K HN 0.227 nan 8.250 nan 0.000 0.503 206 G N 2.095 110.943 108.800 0.080 0.000 2.221 206 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.265 206 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.265 206 G C 0.003 174.949 174.900 0.075 0.000 1.041 206 G CA -0.160 44.978 45.100 0.064 0.000 0.807 206 G HN 0.134 nan 8.290 nan 0.000 0.502 207 I N 0.659 121.311 120.570 0.138 0.000 2.428 207 I HA 0.610 4.778 4.170 -0.003 0.000 0.289 207 I C 0.971 177.198 176.117 0.183 0.000 1.019 207 I CA -0.946 60.459 61.300 0.174 0.000 1.351 207 I CB 0.914 39.104 38.000 0.317 0.000 1.412 207 I HN 0.353 nan 8.210 nan 0.000 0.513 208 A N 8.284 131.141 122.820 0.061 0.000 2.363 208 A HA 0.654 4.973 4.320 -0.003 0.000 0.270 208 A C -0.607 176.994 177.584 0.028 0.000 1.121 208 A CA -0.394 51.606 52.037 -0.061 0.000 0.800 208 A CB 0.520 19.430 19.000 -0.150 0.000 1.052 208 A HN 0.834 nan 8.150 nan 0.000 0.493 209 W N 0.971 122.200 121.300 -0.119 0.000 3.363 209 W HA 0.629 5.287 4.660 -0.002 0.000 0.306 209 W C -0.963 175.450 176.519 -0.178 0.000 1.253 209 W CA -0.334 56.873 57.345 -0.230 0.000 1.195 209 W CB 0.735 30.096 29.460 -0.166 0.000 1.366 209 W HN 1.059 nan 8.180 nan 0.000 0.551 210 S N 1.605 117.363 115.700 0.097 0.000 2.651 210 S HA 0.823 5.291 4.470 -0.003 0.000 0.279 210 S C -1.177 173.573 174.600 0.249 0.000 1.148 210 S CA -1.064 57.178 58.200 0.070 0.000 0.837 210 S CB 2.378 65.540 63.200 -0.062 0.000 1.138 210 S HN 0.526 nan 8.310 nan 0.000 0.478 211 L N 1.391 122.653 121.223 0.064 0.000 2.331 211 L HA 0.694 5.032 4.340 -0.003 0.000 0.275 211 L C -0.789 175.885 176.870 -0.327 0.000 1.022 211 L CA -0.695 54.207 54.840 0.104 0.000 0.812 211 L CB 1.249 43.427 42.059 0.198 0.000 1.257 211 L HN 0.797 nan 8.230 nan 0.000 0.435 212 H N -0.512 118.700 119.070 0.237 0.000 2.961 212 H HA 0.288 4.842 4.556 -0.003 0.000 0.371 212 H C 0.097 175.545 175.328 0.200 0.000 1.190 212 H CA -0.599 55.562 56.048 0.188 0.000 1.138 212 H CB 2.073 31.939 29.762 0.175 0.000 1.816 212 H HN 0.455 nan 8.280 nan 0.000 0.551 213 S N 0.319 116.179 115.700 0.267 0.000 2.377 213 S HA 0.004 4.472 4.470 -0.003 0.000 0.223 213 S C 0.541 175.259 174.600 0.196 0.000 1.030 213 S CA 1.086 59.417 58.200 0.219 0.000 0.970 213 S CB 0.092 63.367 63.200 0.125 0.000 0.830 213 S HN 0.697 nan 8.310 nan 0.000 0.473 214 S N -0.993 114.797 115.700 0.150 0.000 2.638 214 S HA 0.517 4.985 4.470 -0.003 0.000 0.274 214 S C 0.505 175.138 174.600 0.054 0.000 1.157 214 S CA -0.748 57.489 58.200 0.062 0.000 0.826 214 S CB 0.413 63.587 63.200 -0.044 0.000 1.139 214 S HN -0.056 nan 8.310 nan 0.000 0.474 215 I N 1.791 122.372 120.570 0.019 0.000 2.151 215 I HA -0.156 4.012 4.170 -0.003 0.000 0.243 215 I C 2.605 178.669 176.117 -0.088 0.000 1.080 215 I CA 1.786 63.070 61.300 -0.026 0.000 1.339 215 I CB -0.899 37.087 38.000 -0.024 0.000 1.039 215 I HN 0.832 nan 8.210 nan 0.000 0.409 216 E N 0.247 120.407 120.200 -0.066 0.000 2.219 216 E HA -0.280 4.068 4.350 -0.003 0.000 0.198 216 E C 2.047 178.590 176.600 -0.095 0.000 0.998 216 E CA 1.298 57.652 56.400 -0.077 0.000 0.818 216 E CB -0.262 29.427 29.700 -0.019 0.000 0.741 216 E HN 0.611 nan 8.360 nan 0.000 0.477 217 E N -0.018 120.135 120.200 -0.078 0.000 2.204 217 E HA -0.130 4.218 4.350 -0.003 0.000 0.195 217 E C 1.806 178.275 176.600 -0.220 0.000 0.990 217 E CA 0.890 57.242 56.400 -0.079 0.000 0.821 217 E CB 0.264 29.982 29.700 0.031 0.000 0.750 217 E HN 0.059 nan 8.360 nan 0.000 0.477 218 V N -0.080 119.627 119.914 -0.346 0.000 3.502 218 V HA 0.028 4.146 4.120 -0.003 0.000 0.288 218 V C 1.441 177.275 176.094 -0.433 0.000 1.461 218 V CA 0.157 62.141 62.300 -0.528 0.000 1.029 218 V CB 0.406 31.668 31.823 -0.935 0.000 0.843 218 V HN 0.174 nan 8.190 nan 0.000 0.438 219 M N 2.029 121.444 119.600 -0.307 0.000 2.146 219 M HA -0.154 4.324 4.480 -0.003 0.000 0.256 219 M C 1.812 177.942 176.300 -0.284 0.000 1.075 219 M CA 2.748 57.881 55.300 -0.278 0.000 1.082 219 M CB -0.742 31.702 32.600 -0.260 0.000 1.355 219 M HN 0.383 nan 8.290 nan 0.000 0.402 220 A N -0.546 122.116 122.820 -0.264 0.000 2.206 220 A HA -0.051 4.267 4.320 -0.003 0.000 0.211 220 A C 1.636 179.080 177.584 -0.233 0.000 1.158 220 A CA 1.319 53.221 52.037 -0.226 0.000 0.761 220 A CB -0.876 18.019 19.000 -0.175 0.000 0.801 220 A HN 0.796 nan 8.150 nan 0.000 0.473 221 E N -0.253 119.766 120.200 -0.300 0.000 2.714 221 E HA 0.260 4.608 4.350 -0.003 0.000 0.219 221 E C -0.089 176.300 176.600 -0.351 0.000 0.979 221 E CA -0.029 56.163 56.400 -0.346 0.000 1.092 221 E CB -0.100 29.363 29.700 -0.395 0.000 1.049 221 E HN 0.304 nan 8.360 nan 0.000 0.487 222 V N -0.990 118.757 119.914 -0.278 0.000 2.644 222 V HA 0.295 4.414 4.120 -0.003 0.000 0.295 222 V C 0.291 176.342 176.094 -0.071 0.000 1.053 222 V CA -0.485 61.724 62.300 -0.151 0.000 0.987 222 V CB 1.797 33.516 31.823 -0.173 0.000 1.006 222 V HN -0.007 nan 8.190 nan 0.000 0.472 223 D N 2.245 122.654 120.400 0.015 0.000 2.324 223 D HA 0.247 4.886 4.640 -0.003 0.000 0.212 223 D C -0.039 176.258 176.300 -0.005 0.000 0.984 223 D CA 1.097 55.095 54.000 -0.003 0.000 0.885 223 D CB 0.881 41.691 40.800 0.017 0.000 0.996 223 D HN 0.487 nan 8.370 nan 0.000 0.505 224 I N 1.262 121.854 120.570 0.035 0.000 2.478 224 I HA 0.160 4.328 4.170 -0.003 0.000 0.287 224 I C -1.233 174.953 176.117 0.114 0.000 1.042 224 I CA -0.718 60.627 61.300 0.074 0.000 1.067 224 I CB 2.606 40.669 38.000 0.106 0.000 1.233 224 I HN -0.236 nan 8.210 nan 0.000 0.431 225 L N 8.174 129.463 121.223 0.110 0.000 2.283 225 L HA 0.435 4.773 4.340 -0.003 0.000 0.281 225 L C -1.515 175.466 176.870 0.184 0.000 1.033 225 L CA -0.339 54.575 54.840 0.123 0.000 0.848 225 L CB 0.289 42.379 42.059 0.053 0.000 1.226 225 L HN 0.508 nan 8.230 nan 0.000 0.429 226 Y N 6.020 126.383 120.300 0.106 0.000 2.404 226 Y HA 0.530 5.077 4.550 -0.003 0.000 0.344 226 Y C -0.299 175.632 175.900 0.052 0.000 0.970 226 Y CA -0.623 57.533 58.100 0.093 0.000 1.180 226 Y CB 0.703 39.227 38.460 0.106 0.000 1.138 226 Y HN 0.476 nan 8.280 nan 0.000 0.510 227 M N 5.065 124.591 119.600 -0.122 0.000 2.367 227 M HA 0.402 4.880 4.480 -0.003 0.000 0.339 227 M C -0.150 175.845 176.300 -0.510 0.000 1.177 227 M CA -0.402 54.817 55.300 -0.134 0.000 1.068 227 M CB 1.494 34.089 32.600 -0.008 0.000 1.602 227 M HN 0.677 nan 8.290 nan 0.000 0.457 228 T N -0.708 113.640 114.554 -0.344 0.000 2.906 228 T HA 0.575 4.923 4.350 -0.003 0.000 0.295 228 T C -0.447 174.156 174.700 -0.162 0.000 1.061 228 T CA -1.106 60.757 62.100 -0.394 0.000 1.000 228 T CB 2.409 71.229 68.868 -0.080 0.000 1.103 228 T HN 0.737 nan 8.240 nan 0.000 0.486 229 R N 1.385 121.861 120.500 -0.040 0.000 2.347 229 R HA 0.457 4.795 4.340 -0.003 0.000 0.304 229 R C -0.943 175.429 176.300 0.119 0.000 1.072 229 R CA -0.438 55.752 56.100 0.151 0.000 0.980 229 R CB 0.320 30.735 30.300 0.192 0.000 0.986 229 R HN 0.571 nan 8.270 nan 0.000 0.448 230 V N 6.855 126.867 119.914 0.163 0.000 2.339 230 V HA 0.038 4.156 4.120 -0.003 0.000 0.261 230 V C 0.113 176.335 176.094 0.213 0.000 1.058 230 V CA -0.452 61.954 62.300 0.178 0.000 0.897 230 V CB 1.053 32.998 31.823 0.204 0.000 1.052 230 V HN 0.812 nan 8.190 nan 0.000 0.480 231 Q N 4.750 124.632 119.800 0.137 0.000 2.242 231 Q HA 0.014 4.352 4.340 -0.003 0.000 0.284 231 Q C 1.092 177.142 176.000 0.083 0.000 1.130 231 Q CA -0.156 55.696 55.803 0.083 0.000 0.940 231 Q CB 0.692 29.452 28.738 0.036 0.000 1.146 231 Q HN 0.474 nan 8.270 nan 0.000 0.388 232 K N 3.709 124.105 120.400 -0.005 0.000 2.103 232 K HA -0.221 4.098 4.320 -0.003 0.000 0.207 232 K C 0.850 177.395 176.600 -0.091 0.000 1.048 232 K CA 1.999 58.175 56.287 -0.184 0.000 0.930 232 K CB 0.266 32.553 32.500 -0.357 0.000 0.716 232 K HN 0.669 nan 8.250 nan 0.000 0.444 233 E N 0.026 120.193 120.200 -0.056 0.000 2.204 233 E HA -0.101 4.247 4.350 -0.003 0.000 0.194 233 E C 1.985 178.573 176.600 -0.021 0.000 0.989 233 E CA 0.580 56.954 56.400 -0.043 0.000 0.824 233 E CB -0.102 29.570 29.700 -0.046 0.000 0.756 233 E HN 0.141 nan 8.360 nan 0.000 0.477 234 R N 0.566 121.063 120.500 -0.005 0.000 2.094 234 R HA -0.045 4.294 4.340 -0.003 0.000 0.239 234 R C 1.051 177.384 176.300 0.054 0.000 1.137 234 R CA 0.945 57.046 56.100 0.002 0.000 0.943 234 R CB -0.991 29.337 30.300 0.047 0.000 0.850 234 R HN 0.261 nan 8.270 nan 0.000 0.433 235 L N 0.597 121.885 121.223 0.109 0.000 2.431 235 L HA 0.176 4.514 4.340 -0.003 0.000 0.260 235 L C 0.291 177.222 176.870 0.102 0.000 1.098 235 L CA -0.911 54.009 54.840 0.134 0.000 0.800 235 L CB 0.492 42.687 42.059 0.226 0.000 1.210 235 L HN 0.074 nan 8.230 nan 0.000 0.465 236 D N 0.092 120.553 120.400 0.102 0.000 2.304 236 D HA 0.151 4.789 4.640 -0.003 0.000 0.250 236 D C -1.885 174.480 176.300 0.108 0.000 1.107 236 D CA -1.394 52.652 54.000 0.078 0.000 0.885 236 D CB 1.532 42.373 40.800 0.068 0.000 1.192 236 D HN 0.135 nan 8.370 nan 0.000 0.436 237 P HA -0.203 nan 4.420 nan 0.000 0.217 237 P C 1.046 178.428 177.300 0.137 0.000 1.158 237 P CA 1.259 64.408 63.100 0.082 0.000 0.887 237 P CB 0.162 31.882 31.700 0.033 0.000 0.792 238 S N -1.127 114.633 115.700 0.101 0.000 2.387 238 S HA -0.166 4.302 4.470 -0.003 0.000 0.226 238 S C 1.944 176.610 174.600 0.110 0.000 1.026 238 S CA 1.077 59.334 58.200 0.096 0.000 0.972 238 S CB -0.657 62.582 63.200 0.065 0.000 0.814 238 S HN 0.357 nan 8.310 nan 0.000 0.477 239 E N 0.033 120.304 120.200 0.118 0.000 2.077 239 E HA -0.217 4.131 4.350 -0.003 0.000 0.193 239 E C 1.871 178.557 176.600 0.144 0.000 0.989 239 E CA 1.069 57.538 56.400 0.115 0.000 0.800 239 E CB -0.295 29.471 29.700 0.110 0.000 0.746 239 E HN 0.647 nan 8.360 nan 0.000 0.452 240 Y N 0.716 121.056 120.300 0.067 0.000 2.128 240 Y HA -0.220 4.328 4.550 -0.003 0.000 0.284 240 Y C 2.144 178.093 175.900 0.081 0.000 1.154 240 Y CA 1.999 60.147 58.100 0.080 0.000 1.149 240 Y CB -0.441 38.057 38.460 0.063 0.000 0.976 240 Y HN 0.169 nan 8.280 nan 0.000 0.505 241 A N 0.274 123.234 122.820 0.234 0.000 1.933 241 A HA -0.203 4.115 4.320 -0.003 0.000 0.218 241 A C 1.957 179.560 177.584 0.033 0.000 1.175 241 A CA 1.785 53.902 52.037 0.132 0.000 0.628 241 A CB -0.678 18.404 19.000 0.137 0.000 0.814 241 A HN 0.582 nan 8.150 nan 0.000 0.444 242 N N -0.807 117.917 118.700 0.040 0.000 2.515 242 N HA -0.002 4.736 4.740 -0.003 0.000 0.185 242 N C 1.088 176.601 175.510 0.005 0.000 1.109 242 N CA 0.936 54.000 53.050 0.023 0.000 0.903 242 N CB 0.665 39.177 38.487 0.041 0.000 0.969 242 N HN 0.283 nan 8.380 nan 0.000 0.450 243 V N 0.662 120.572 119.914 -0.007 0.000 3.497 243 V HA -0.010 4.108 4.120 -0.003 0.000 0.272 243 V C 2.030 178.107 176.094 -0.029 0.000 1.474 243 V CA 0.156 62.483 62.300 0.045 0.000 1.025 243 V CB 0.260 32.200 31.823 0.195 0.000 0.820 243 V HN 0.155 nan 8.190 nan 0.000 0.437 244 K N 2.053 122.348 120.400 -0.175 0.000 2.152 244 K HA -0.109 4.209 4.320 -0.003 0.000 0.206 244 K C 1.727 178.205 176.600 -0.204 0.000 1.048 244 K CA 2.077 58.233 56.287 -0.218 0.000 0.933 244 K CB -0.750 31.476 32.500 -0.457 0.000 0.721 244 K HN 0.389 nan 8.250 nan 0.000 0.447 245 A N 1.862 124.550 122.820 -0.221 0.000 1.948 245 A HA -0.176 4.143 4.320 -0.003 0.000 0.220 245 A C 2.027 179.391 177.584 -0.366 0.000 1.177 245 A CA 1.603 53.510 52.037 -0.216 0.000 0.636 245 A CB -0.398 18.508 19.000 -0.157 0.000 0.815 245 A HN 0.462 nan 8.150 nan 0.000 0.449 246 Q N -1.374 117.989 119.800 -0.728 0.000 2.500 246 Q HA -0.010 4.328 4.340 -0.003 0.000 0.213 246 Q C -0.105 175.146 176.000 -1.249 0.000 0.974 246 Q CA 0.733 55.874 55.803 -1.104 0.000 0.918 246 Q CB -0.332 27.459 28.738 -1.578 0.000 0.980 246 Q HN 0.783 nan 8.270 nan 0.000 0.505 247 F N -0.731 119.209 119.950 -0.016 0.000 2.815 247 F HA 0.231 4.756 4.527 -0.003 0.000 0.323 247 F C 0.259 176.062 175.800 0.004 0.000 1.151 247 F CA -1.229 56.770 58.000 -0.001 0.000 1.191 247 F CB 0.245 39.238 39.000 -0.011 0.000 1.069 247 F HN -0.255 nan 8.300 nan 0.000 0.514 248 V N -0.657 119.277 119.914 0.032 0.000 2.864 248 V HA 0.831 4.949 4.120 -0.003 0.000 0.314 248 V C -1.166 174.940 176.094 0.019 0.000 1.073 248 V CA -1.205 61.119 62.300 0.040 0.000 0.956 248 V CB 2.650 34.486 31.823 0.022 0.000 1.023 248 V HN 0.024 nan 8.190 nan 0.000 0.435 249 L N 3.076 124.316 121.223 0.028 0.000 2.365 249 L HA 0.817 5.155 4.340 -0.003 0.000 0.273 249 L C -0.160 176.726 176.870 0.028 0.000 1.000 249 L CA -0.255 54.600 54.840 0.025 0.000 0.819 249 L CB 1.767 43.847 42.059 0.035 0.000 1.284 249 L HN 0.898 nan 8.230 nan 0.000 0.418 250 R N 2.824 123.343 120.500 0.032 0.000 2.888 250 R HA 0.704 5.043 4.340 -0.003 0.000 0.266 250 R C 0.562 176.896 176.300 0.057 0.000 1.020 250 R CA -0.252 55.874 56.100 0.043 0.000 0.963 250 R CB 1.564 31.885 30.300 0.035 0.000 1.197 250 R HN 0.747 nan 8.270 nan 0.000 0.481 251 A N 0.606 123.469 122.820 0.071 0.000 2.015 251 A HA -0.153 4.165 4.320 -0.003 0.000 0.219 251 A C 1.836 179.472 177.584 0.086 0.000 1.163 251 A CA 1.888 53.977 52.037 0.087 0.000 0.646 251 A CB -0.600 18.457 19.000 0.095 0.000 0.806 251 A HN 0.776 nan 8.150 nan 0.000 0.448 252 S N 0.217 115.965 115.700 0.079 0.000 2.469 252 S HA -0.136 4.332 4.470 -0.003 0.000 0.238 252 S C 0.922 175.622 174.600 0.166 0.000 0.998 252 S CA 1.209 59.468 58.200 0.098 0.000 0.957 252 S CB -0.377 62.856 63.200 0.056 0.000 0.764 252 S HN 0.548 nan 8.310 nan 0.000 0.514 253 D N 1.455 121.916 120.400 0.102 0.000 2.363 253 D HA 0.136 4.774 4.640 -0.003 0.000 0.220 253 D C 1.312 177.590 176.300 -0.036 0.000 0.994 253 D CA 0.423 54.466 54.000 0.072 0.000 0.890 253 D CB -0.092 40.716 40.800 0.013 0.000 0.906 253 D HN 0.451 nan 8.370 nan 0.000 0.530 254 L N 1.184 122.401 121.223 -0.010 0.000 2.592 254 L HA 0.018 4.356 4.340 -0.003 0.000 0.227 254 L C 2.230 179.015 176.870 -0.142 0.000 1.127 254 L CA -0.015 54.750 54.840 -0.124 0.000 0.884 254 L CB -0.375 41.653 42.059 -0.051 0.000 1.065 254 L HN 0.160 nan 8.230 nan 0.000 0.457 255 H N -0.562 118.490 119.070 -0.031 0.000 2.457 255 H HA -0.163 4.391 4.556 -0.004 0.000 0.297 255 H C 1.017 176.324 175.328 -0.035 0.000 1.092 255 H CA 1.627 57.665 56.048 -0.017 0.000 1.309 255 H CB -0.412 29.342 29.762 -0.014 0.000 1.382 255 H HN 0.514 nan 8.280 nan 0.000 0.535 256 N N 0.709 119.037 118.700 -0.620 0.000 2.415 256 N HA 0.165 4.903 4.740 -0.003 0.000 0.176 256 N C 0.639 175.998 175.510 -0.252 0.000 1.042 256 N CA 0.183 53.011 53.050 -0.370 0.000 0.902 256 N CB 0.287 38.512 38.487 -0.437 0.000 0.986 256 N HN 0.307 nan 8.380 nan 0.000 0.447 257 A N 1.900 124.543 122.820 -0.295 0.000 2.561 257 A HA -0.011 4.307 4.320 -0.003 0.000 0.234 257 A C 0.116 177.605 177.584 -0.158 0.000 1.055 257 A CA 0.381 52.241 52.037 -0.296 0.000 0.756 257 A CB 0.164 18.827 19.000 -0.562 0.000 0.986 257 A HN 0.203 nan 8.150 nan 0.000 0.505 258 K N 1.636 121.961 120.400 -0.126 0.000 2.355 258 K HA 0.312 4.631 4.320 -0.003 0.000 0.270 258 K C 1.377 178.012 176.600 0.060 0.000 1.003 258 K CA 0.308 56.566 56.287 -0.049 0.000 0.957 258 K CB 0.602 33.059 32.500 -0.071 0.000 0.939 258 K HN 0.733 nan 8.250 nan 0.000 0.482 259 A N 2.803 125.654 122.820 0.051 0.000 1.978 259 A HA -0.213 4.105 4.320 -0.003 0.000 0.220 259 A C 1.597 179.195 177.584 0.023 0.000 1.170 259 A CA 1.902 53.975 52.037 0.061 0.000 0.636 259 A CB -0.607 18.390 19.000 -0.005 0.000 0.810 259 A HN 0.935 nan 8.150 nan 0.000 0.448 260 N N -1.166 117.527 118.700 -0.011 0.000 2.412 260 N HA -0.005 4.733 4.740 -0.003 0.000 0.184 260 N C 0.744 176.220 175.510 -0.056 0.000 1.101 260 N CA 0.097 53.108 53.050 -0.066 0.000 0.881 260 N CB -0.264 38.177 38.487 -0.076 0.000 0.969 260 N HN 0.390 nan 8.380 nan 0.000 0.459 261 M N 1.957 121.572 119.600 0.025 0.000 2.238 261 M HA 0.087 4.565 4.480 -0.003 0.000 0.350 261 M C -0.687 175.668 176.300 0.092 0.000 1.321 261 M CA 0.454 55.763 55.300 0.014 0.000 1.097 261 M CB 0.467 33.022 32.600 -0.076 0.000 1.713 261 M HN -0.068 nan 8.290 nan 0.000 0.455 262 K N 4.173 124.570 120.400 -0.005 0.000 2.259 262 K HA 0.563 4.881 4.320 -0.003 0.000 0.252 262 K C -1.319 175.341 176.600 0.101 0.000 0.936 262 K CA -0.732 55.561 56.287 0.010 0.000 0.810 262 K CB 2.162 34.550 32.500 -0.188 0.000 1.143 262 K HN 0.518 nan 8.250 nan 0.000 0.427 263 V N 4.218 124.246 119.914 0.190 0.000 2.370 263 V HA 0.418 4.537 4.120 -0.003 0.000 0.279 263 V C 0.123 176.395 176.094 0.297 0.000 1.029 263 V CA -0.748 61.687 62.300 0.225 0.000 0.870 263 V CB 1.002 32.997 31.823 0.286 0.000 0.984 263 V HN 0.500 nan 8.190 nan 0.000 0.451 264 L N 4.409 125.742 121.223 0.183 0.000 2.319 264 L HA 0.744 5.083 4.340 -0.003 0.000 0.267 264 L C -0.615 176.190 176.870 -0.110 0.000 1.011 264 L CA -0.762 54.135 54.840 0.095 0.000 0.818 264 L CB 2.008 44.090 42.059 0.038 0.000 1.316 264 L HN 0.621 nan 8.230 nan 0.000 0.432 265 H N 2.305 121.209 119.070 -0.277 0.000 3.154 265 H HA 0.173 4.727 4.556 -0.003 0.000 0.330 265 H C -2.540 172.638 175.328 -0.250 0.000 1.033 265 H CA -1.202 54.619 56.048 -0.377 0.000 1.393 265 H CB 2.900 32.465 29.762 -0.328 0.000 1.951 265 H HN 0.240 nan 8.280 nan 0.000 0.466 266 P HA 0.013 nan 4.420 nan 0.000 0.234 266 P C -0.002 177.425 177.300 0.211 0.000 1.167 266 P CA 0.335 63.498 63.100 0.104 0.000 0.763 266 P CB 0.746 32.511 31.700 0.109 0.000 0.835 267 L N -2.215 119.255 121.223 0.412 0.000 0.588 267 L HA -0.095 4.244 4.340 -0.003 0.000 0.356 267 L C -2.245 174.715 176.870 0.150 0.000 1.005 267 L CA -0.809 54.094 54.840 0.105 0.000 1.223 267 L CB -1.507 40.578 42.059 0.042 0.000 0.021 267 L HN 0.073 nan 8.230 nan 0.000 0.093 268 P HA 0.293 nan 4.420 nan 0.000 0.275 268 P C -0.961 176.214 177.300 -0.208 0.000 1.227 268 P CA -0.460 62.617 63.100 -0.040 0.000 0.781 268 P CB 1.234 32.940 31.700 0.010 0.000 0.906 269 R N 1.359 121.570 120.500 -0.482 0.000 2.730 269 R HA 0.747 5.085 4.340 -0.003 0.000 0.228 269 R C 0.506 176.669 176.300 -0.229 0.000 1.312 269 R CA -0.704 55.010 56.100 -0.643 0.000 1.093 269 R CB -0.242 29.520 30.300 -0.896 0.000 1.583 269 R HN 0.260 nan 8.270 nan 0.000 0.535 270 V N -2.647 117.181 119.914 -0.142 0.000 0.399 270 V HA -0.176 3.942 4.120 -0.003 0.000 0.095 270 V C -0.440 175.656 176.094 0.004 0.000 2.777 270 V CA 1.097 63.368 62.300 -0.048 0.000 3.831 270 V CB -0.901 30.911 31.823 -0.019 0.000 1.083 270 V HN 0.790 nan 8.190 nan 0.000 1.141 271 D N 0.669 121.096 120.400 0.044 0.000 2.389 271 D HA 0.158 4.796 4.640 -0.003 0.000 0.206 271 D C 1.606 177.972 176.300 0.109 0.000 1.055 271 D CA 1.035 55.100 54.000 0.110 0.000 0.856 271 D CB 0.363 41.277 40.800 0.190 0.000 0.957 271 D HN 0.882 nan 8.370 nan 0.000 0.509 272 E N 0.097 120.343 120.200 0.077 0.000 2.434 272 E HA 0.124 4.472 4.350 -0.003 0.000 0.207 272 E C 0.634 177.249 176.600 0.025 0.000 0.929 272 E CA 0.097 56.548 56.400 0.085 0.000 1.001 272 E CB 1.247 31.043 29.700 0.160 0.000 1.016 272 E HN 0.170 nan 8.360 nan 0.000 0.502 273 I N 2.014 122.549 120.570 -0.059 0.000 2.439 273 I HA 0.422 4.591 4.170 -0.003 0.000 0.285 273 I C -0.249 175.827 176.117 -0.068 0.000 1.021 273 I CA -1.062 60.177 61.300 -0.102 0.000 1.091 273 I CB 1.881 39.697 38.000 -0.306 0.000 1.242 273 I HN -0.026 nan 8.210 nan 0.000 0.439 274 A N 3.478 126.295 122.820 -0.006 0.000 2.386 274 A HA 0.304 4.622 4.320 -0.003 0.000 0.248 274 A C 1.345 178.956 177.584 0.045 0.000 1.082 274 A CA 0.081 52.131 52.037 0.020 0.000 0.789 274 A CB 0.244 19.265 19.000 0.034 0.000 1.025 274 A HN 0.854 nan 8.150 nan 0.000 0.490 275 T N -1.339 113.251 114.554 0.060 0.000 3.163 275 T HA -0.090 4.258 4.350 -0.003 0.000 0.260 275 T C 0.836 175.603 174.700 0.112 0.000 1.156 275 T CA 1.198 63.358 62.100 0.100 0.000 1.072 275 T CB -0.354 68.568 68.868 0.089 0.000 0.937 275 T HN 0.762 nan 8.240 nan 0.000 0.528 276 D N 1.090 121.545 120.400 0.092 0.000 2.323 276 D HA -0.039 4.599 4.640 -0.003 0.000 0.209 276 D C 1.779 178.148 176.300 0.116 0.000 0.973 276 D CA 0.241 54.295 54.000 0.090 0.000 0.874 276 D CB -0.351 40.491 40.800 0.069 0.000 0.930 276 D HN 0.425 nan 8.370 nan 0.000 0.521 277 V N 1.406 121.405 119.914 0.142 0.000 2.809 277 V HA -0.166 3.952 4.120 -0.003 0.000 0.256 277 V C 1.614 177.849 176.094 0.234 0.000 1.080 277 V CA 1.450 63.863 62.300 0.187 0.000 1.102 277 V CB -0.453 31.495 31.823 0.209 0.000 0.705 277 V HN 0.005 nan 8.190 nan 0.000 0.475 278 D N 0.561 121.110 120.400 0.248 0.000 2.133 278 D HA -0.156 4.482 4.640 -0.003 0.000 0.195 278 D C 2.089 178.473 176.300 0.139 0.000 0.997 278 D CA 1.094 55.243 54.000 0.247 0.000 0.840 278 D CB -0.173 40.791 40.800 0.272 0.000 0.947 278 D HN 0.303 nan 8.370 nan 0.000 0.452 279 K N 0.542 121.011 120.400 0.114 0.000 2.432 279 K HA 0.030 4.348 4.320 -0.003 0.000 0.196 279 K C 0.915 177.556 176.600 0.067 0.000 1.038 279 K CA 0.179 56.512 56.287 0.076 0.000 0.986 279 K CB -0.694 31.844 32.500 0.063 0.000 0.782 279 K HN 0.368 nan 8.250 nan 0.000 0.485 280 T N -0.017 114.591 114.554 0.090 0.000 2.868 280 T HA 0.156 4.504 4.350 -0.003 0.000 0.292 280 T C -1.632 173.084 174.700 0.026 0.000 1.028 280 T CA -1.393 60.751 62.100 0.072 0.000 1.059 280 T CB 1.340 70.304 68.868 0.160 0.000 0.991 280 T HN -0.115 nan 8.240 nan 0.000 0.531 281 P HA -0.011 nan 4.420 nan 0.000 0.237 281 P C 0.908 178.115 177.300 -0.155 0.000 1.178 281 P CA 0.747 63.768 63.100 -0.131 0.000 0.766 281 P CB -0.017 31.530 31.700 -0.256 0.000 0.876 282 H N 0.148 119.263 119.070 0.075 0.000 2.497 282 H HA 0.234 4.787 4.556 -0.004 0.000 0.282 282 H C 1.009 176.413 175.328 0.127 0.000 1.003 282 H CA 0.150 56.232 56.048 0.057 0.000 1.307 282 H CB -0.290 29.496 29.762 0.040 0.000 1.437 282 H HN 0.079 nan 8.280 nan 0.000 0.544 283 A N 0.805 123.743 122.820 0.198 0.000 2.492 283 A HA 0.024 4.342 4.320 -0.003 0.000 0.254 283 A C 0.191 177.756 177.584 -0.031 0.000 1.091 283 A CA -0.007 51.999 52.037 -0.053 0.000 0.768 283 A CB -0.247 18.603 19.000 -0.250 0.000 1.028 283 A HN 0.685 nan 8.150 nan 0.000 0.498 284 W N 3.599 124.611 121.300 -0.481 0.000 1.737 284 W HA 0.103 4.762 4.660 -0.001 0.000 0.262 284 W C -0.107 176.247 176.519 -0.275 0.000 0.852 284 W CA -0.084 57.087 57.345 -0.290 0.000 1.462 284 W CB 0.307 29.712 29.460 -0.092 0.000 1.005 284 W HN 1.074 nan 8.180 nan 0.000 0.472 285 Y N -1.640 118.594 120.300 -0.110 0.000 2.314 285 Y HA -0.055 4.493 4.550 -0.003 0.000 0.293 285 Y C 1.777 177.494 175.900 -0.304 0.000 1.129 285 Y CA 0.912 58.863 58.100 -0.248 0.000 1.201 285 Y CB -1.516 36.701 38.460 -0.407 0.000 0.999 285 Y HN -0.227 nan 8.280 nan 0.000 0.541 286 F N 0.620 120.478 119.950 -0.153 0.000 2.234 286 F HA -0.055 4.471 4.527 -0.003 0.000 0.296 286 F C 2.181 177.854 175.800 -0.212 0.000 1.089 286 F CA 0.768 58.692 58.000 -0.127 0.000 1.343 286 F CB -0.865 38.043 39.000 -0.153 0.000 1.040 286 F HN 0.019 nan 8.300 nan 0.000 0.498 287 Q N 0.047 119.669 119.800 -0.297 0.000 2.167 287 Q HA -0.188 4.150 4.340 -0.003 0.000 0.202 287 Q C 2.253 178.171 176.000 -0.136 0.000 0.970 287 Q CA 1.330 56.882 55.803 -0.418 0.000 0.855 287 Q CB -0.432 27.552 28.738 -1.256 0.000 0.911 287 Q HN 0.514 nan 8.270 nan 0.000 0.438 288 Q N 0.143 119.905 119.800 -0.063 0.000 2.050 288 Q HA -0.208 4.131 4.340 -0.003 0.000 0.202 288 Q C 1.935 178.005 176.000 0.117 0.000 0.980 288 Q CA 1.598 57.478 55.803 0.128 0.000 0.840 288 Q CB -0.239 28.599 28.738 0.166 0.000 0.898 288 Q HN 0.395 nan 8.270 nan 0.000 0.424 289 A N 0.717 123.591 122.820 0.089 0.000 1.908 289 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 289 A C 2.330 179.941 177.584 0.045 0.000 1.181 289 A CA 1.778 53.867 52.037 0.085 0.000 0.627 289 A CB -1.487 17.591 19.000 0.130 0.000 0.818 289 A HN 0.643 nan 8.150 nan 0.000 0.445 290 G N -0.322 108.505 108.800 0.045 0.000 2.442 290 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.219 290 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.219 290 G C 1.374 176.277 174.900 0.004 0.000 1.141 290 G CA 1.104 46.210 45.100 0.009 0.000 0.763 290 G HN 0.724 nan 8.290 nan 0.000 0.554 291 N N 0.464 119.275 118.700 0.186 0.000 2.453 291 N HA -0.030 4.708 4.740 -0.003 0.000 0.183 291 N C 2.289 177.865 175.510 0.109 0.000 1.041 291 N CA 0.341 53.614 53.050 0.371 0.000 0.900 291 N CB -0.086 38.739 38.487 0.564 0.000 0.961 291 N HN 0.348 nan 8.380 nan 0.000 0.443 292 G N 2.068 110.861 108.800 -0.010 0.000 2.442 292 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.219 292 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.219 292 G C 1.498 176.249 174.900 -0.248 0.000 1.141 292 G CA 0.611 45.649 45.100 -0.103 0.000 0.763 292 G HN 0.404 nan 8.290 nan 0.000 0.554 293 I N -2.521 117.825 120.570 -0.373 0.000 2.252 293 I HA -0.033 4.136 4.170 -0.003 0.000 0.245 293 I C 2.296 178.112 176.117 -0.502 0.000 1.102 293 I CA 1.203 62.212 61.300 -0.485 0.000 1.385 293 I CB -0.770 36.878 38.000 -0.586 0.000 1.064 293 I HN 0.022 nan 8.210 nan 0.000 0.414 294 F N 2.388 122.253 119.950 -0.140 0.000 2.186 294 F HA 0.083 4.609 4.527 -0.003 0.000 0.299 294 F C 2.913 178.511 175.800 -0.336 0.000 1.090 294 F CA 1.104 58.962 58.000 -0.237 0.000 1.307 294 F CB -1.111 37.705 39.000 -0.305 0.000 1.019 294 F HN 0.088 nan 8.300 nan 0.000 0.489 295 A N 0.175 122.866 122.820 -0.215 0.000 1.929 295 A HA -0.111 4.207 4.320 -0.003 0.000 0.216 295 A C 2.301 179.790 177.584 -0.159 0.000 1.176 295 A CA 1.184 53.098 52.037 -0.204 0.000 0.628 295 A CB -0.563 18.363 19.000 -0.124 0.000 0.816 295 A HN 0.278 nan 8.150 nan 0.000 0.444 296 R N -0.734 119.626 120.500 -0.233 0.000 2.115 296 R HA -0.049 4.289 4.340 -0.003 0.000 0.226 296 R C 2.424 178.653 176.300 -0.119 0.000 1.100 296 R CA 1.309 57.231 56.100 -0.297 0.000 0.980 296 R CB -0.215 29.688 30.300 -0.660 0.000 0.875 296 R HN 0.647 nan 8.270 nan 0.000 0.445 297 Q N -0.083 119.655 119.800 -0.102 0.000 2.079 297 Q HA -0.109 4.229 4.340 -0.003 0.000 0.200 297 Q C 2.206 178.209 176.000 0.006 0.000 0.974 297 Q CA 1.493 57.282 55.803 -0.024 0.000 0.840 297 Q CB -0.087 28.646 28.738 -0.007 0.000 0.898 297 Q HN 0.353 nan 8.270 nan 0.000 0.430 298 A N 0.807 123.616 122.820 -0.019 0.000 1.865 298 A HA -0.215 4.104 4.320 -0.003 0.000 0.217 298 A C 2.019 179.620 177.584 0.028 0.000 1.191 298 A CA 1.280 53.314 52.037 -0.004 0.000 0.623 298 A CB -0.749 18.224 19.000 -0.044 0.000 0.826 298 A HN 0.317 nan 8.150 nan 0.000 0.444 299 L N -0.282 120.960 121.223 0.032 0.000 2.012 299 L HA -0.141 4.198 4.340 -0.003 0.000 0.210 299 L C 2.486 179.414 176.870 0.098 0.000 1.073 299 L CA 1.687 56.571 54.840 0.074 0.000 0.748 299 L CB -0.556 41.561 42.059 0.096 0.000 0.891 299 L HN 0.437 nan 8.230 nan 0.000 0.431 300 L N -1.433 119.856 121.223 0.110 0.000 2.046 300 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 300 L C 2.634 179.557 176.870 0.089 0.000 1.077 300 L CA 1.166 56.073 54.840 0.112 0.000 0.747 300 L CB -0.964 41.167 42.059 0.120 0.000 0.896 300 L HN 0.335 nan 8.230 nan 0.000 0.432 301 A N 0.555 123.419 122.820 0.073 0.000 1.859 301 A HA -0.223 4.095 4.320 -0.003 0.000 0.217 301 A C 2.256 179.893 177.584 0.089 0.000 1.198 301 A CA 1.784 53.862 52.037 0.069 0.000 0.629 301 A CB -0.958 18.072 19.000 0.050 0.000 0.830 301 A HN 0.334 nan 8.150 nan 0.000 0.446 302 L N -0.579 120.695 121.223 0.085 0.000 2.013 302 L HA -0.208 4.130 4.340 -0.003 0.000 0.212 302 L C 2.510 179.475 176.870 0.157 0.000 1.073 302 L CA 1.488 56.390 54.840 0.105 0.000 0.753 302 L CB -0.590 41.520 42.059 0.085 0.000 0.890 302 L HN 0.275 nan 8.230 nan 0.000 0.432 303 V N -0.468 119.517 119.914 0.118 0.000 2.667 303 V HA -0.198 3.921 4.120 -0.003 0.000 0.252 303 V C 1.998 178.153 176.094 0.102 0.000 1.065 303 V CA 1.347 63.694 62.300 0.079 0.000 1.083 303 V CB -0.137 31.703 31.823 0.027 0.000 0.692 303 V HN 0.364 nan 8.190 nan 0.000 0.468 304 L N -0.732 120.584 121.223 0.155 0.000 2.590 304 L HA 0.269 4.608 4.340 -0.003 0.000 0.227 304 L C 0.653 177.708 176.870 0.308 0.000 1.099 304 L CA 0.158 55.111 54.840 0.188 0.000 0.872 304 L CB 0.102 42.227 42.059 0.110 0.000 1.088 304 L HN 0.253 nan 8.230 nan 0.000 0.479 305 N N 0.443 119.292 118.700 0.248 0.000 2.558 305 N HA 0.149 4.887 4.740 -0.003 0.000 0.242 305 N C 1.033 176.460 175.510 -0.139 0.000 0.979 305 N CA -0.229 52.873 53.050 0.087 0.000 0.931 305 N CB 0.810 39.321 38.487 0.041 0.000 1.122 305 N HN -0.027 nan 8.380 nan 0.000 0.508 306 R N 2.253 122.374 120.500 -0.630 0.000 2.168 306 R HA -0.218 4.120 4.340 -0.003 0.000 0.242 306 R C -0.564 175.414 176.300 -0.538 0.000 1.123 306 R CA 1.836 57.133 56.100 -1.338 0.000 0.928 306 R CB -0.182 29.519 30.300 -1.000 0.000 0.873 306 R HN 0.570 nan 8.270 nan 0.000 0.434 307 D N 0.336 120.559 120.400 -0.296 0.000 2.473 307 D HA 0.173 4.811 4.640 -0.003 0.000 0.226 307 D C -1.298 174.948 176.300 -0.090 0.000 1.089 307 D CA -0.313 53.593 54.000 -0.156 0.000 0.883 307 D CB 0.735 41.466 40.800 -0.116 0.000 1.029 307 D HN 0.016 nan 8.370 nan 0.000 0.517 308 L N 4.837 126.025 121.223 -0.058 0.000 2.536 308 L HA 0.127 4.465 4.340 -0.003 0.000 0.282 308 L C -0.279 176.583 176.870 -0.013 0.000 1.147 308 L CA 0.047 54.875 54.840 -0.020 0.000 0.936 308 L CB 0.613 42.675 42.059 0.006 0.000 1.279 308 L HN 0.248 nan 8.230 nan 0.000 0.461 309 V N 6.914 126.820 119.914 -0.013 0.000 2.180 309 V HA 0.014 4.133 4.120 -0.003 0.000 0.238 309 V C 0.968 177.063 176.094 0.002 0.000 1.337 309 V CA -0.054 62.242 62.300 -0.007 0.000 1.338 309 V CB -1.143 30.674 31.823 -0.009 0.000 1.431 309 V HN 0.518 nan 8.190 nan 0.000 0.498 310 L N 0.000 121.226 121.223 0.006 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 310 L CA 0.000 54.847 54.840 0.012 0.000 0.813 310 L CB 0.000 42.069 42.059 0.017 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502