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 1nbe_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFQ TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQQTEG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPEYILD 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 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 1 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 2 N N 3.172 121.883 118.700 0.019 0.000 2.467 2 N HA 0.527 5.267 4.740 -0.000 0.000 0.262 2 N C -1.026 174.537 175.510 0.089 0.000 1.234 2 N CA -0.748 52.334 53.050 0.054 0.000 0.952 2 N CB 0.697 39.221 38.487 0.061 0.000 1.158 2 N HN 0.262 nan 8.380 nan 0.000 0.463 3 P HA -0.168 nan 4.420 nan 0.000 0.216 3 P C 0.960 178.302 177.300 0.071 0.000 1.150 3 P CA 1.315 64.454 63.100 0.064 0.000 0.837 3 P CB 0.126 31.854 31.700 0.047 0.000 0.786 4 L N -2.559 118.711 121.223 0.079 0.000 2.552 4 L HA 0.034 4.374 4.340 -0.000 0.000 0.227 4 L C 1.327 178.231 176.870 0.057 0.000 1.146 4 L CA -0.331 54.546 54.840 0.061 0.000 0.858 4 L CB -0.930 41.167 42.059 0.063 0.000 0.969 4 L HN -0.061 nan 8.230 nan 0.000 0.451 5 Y N 2.546 122.842 120.300 -0.006 0.000 2.810 5 Y HA -0.149 4.401 4.550 -0.000 0.000 0.332 5 Y C 1.074 176.951 175.900 -0.038 0.000 1.243 5 Y CA -0.187 57.905 58.100 -0.014 0.000 1.537 5 Y CB 0.251 38.706 38.460 -0.007 0.000 1.265 5 Y HN 0.177 nan 8.280 nan 0.000 0.572 6 Q N 1.721 120.983 119.800 -0.896 0.000 2.436 6 Q HA -0.273 4.066 4.340 -0.000 0.000 0.264 6 Q C -0.696 175.044 176.000 -0.434 0.000 1.093 6 Q CA 1.156 56.549 55.803 -0.684 0.000 0.994 6 Q CB -1.155 27.140 28.738 -0.738 0.000 1.434 6 Q HN 0.585 nan 8.270 nan 0.000 0.520 7 K N 0.573 120.789 120.400 -0.307 0.000 2.118 7 K HA 0.401 4.721 4.320 -0.000 0.000 0.254 7 K C 0.108 176.559 176.600 -0.249 0.000 0.961 7 K CA -0.704 55.421 56.287 -0.270 0.000 0.876 7 K CB 0.935 33.370 32.500 -0.108 0.000 1.077 7 K HN 0.112 nan 8.250 nan 0.000 0.440 8 H N 1.881 120.932 119.070 -0.031 0.000 2.580 8 H HA 0.202 4.758 4.556 -0.000 0.000 0.322 8 H C 0.035 175.365 175.328 0.004 0.000 1.082 8 H CA -0.379 55.658 56.048 -0.019 0.000 1.383 8 H CB 0.729 30.476 29.762 -0.024 0.000 1.450 8 H HN 0.183 nan 8.280 nan 0.000 0.505 9 I N 5.689 126.339 120.570 0.133 0.000 2.276 9 I HA 0.067 4.237 4.170 -0.000 0.000 0.290 9 I C 1.258 177.435 176.117 0.099 0.000 1.109 9 I CA 0.075 61.439 61.300 0.106 0.000 1.229 9 I CB -0.542 37.525 38.000 0.113 0.000 1.452 9 I HN 0.581 nan 8.210 nan 0.000 0.497 10 I N 1.994 122.614 120.570 0.083 0.000 2.900 10 I HA 0.073 4.243 4.170 -0.000 0.000 0.251 10 I C 1.057 177.210 176.117 0.060 0.000 1.102 10 I CA 0.584 61.917 61.300 0.055 0.000 1.457 10 I CB 0.326 38.342 38.000 0.027 0.000 1.285 10 I HN 0.466 nan 8.210 nan 0.000 0.459 11 S N -0.506 115.229 115.700 0.059 0.000 2.568 11 S HA 0.396 4.865 4.470 -0.000 0.000 0.293 11 S C 0.444 175.084 174.600 0.068 0.000 1.089 11 S CA -0.593 57.644 58.200 0.061 0.000 0.945 11 S CB 1.805 65.030 63.200 0.042 0.000 1.077 11 S HN 0.168 nan 8.310 nan 0.000 0.485 12 I N 4.095 124.710 120.570 0.075 0.000 2.439 12 I HA -0.028 4.142 4.170 -0.000 0.000 0.251 12 I C 1.918 178.071 176.117 0.060 0.000 1.139 12 I CA 1.332 62.678 61.300 0.076 0.000 1.438 12 I CB -0.336 37.713 38.000 0.083 0.000 1.085 12 I HN 0.792 nan 8.210 nan 0.000 0.427 13 N N 0.348 119.078 118.700 0.050 0.000 2.137 13 N HA -0.227 4.513 4.740 -0.000 0.000 0.190 13 N C 1.051 176.578 175.510 0.028 0.000 1.017 13 N CA 1.397 54.468 53.050 0.035 0.000 0.859 13 N CB -0.054 38.448 38.487 0.024 0.000 1.002 13 N HN 0.337 nan 8.380 nan 0.000 0.428 14 D N 0.370 120.789 120.400 0.032 0.000 2.350 14 D HA 0.002 4.642 4.640 -0.000 0.000 0.216 14 D C 0.194 176.513 176.300 0.032 0.000 0.968 14 D CA 0.605 54.623 54.000 0.030 0.000 0.894 14 D CB 0.120 40.942 40.800 0.036 0.000 0.909 14 D HN 0.279 nan 8.370 nan 0.000 0.520 15 L N 0.820 122.067 121.223 0.041 0.000 2.307 15 L HA 0.205 4.544 4.340 -0.000 0.000 0.282 15 L C 1.000 177.886 176.870 0.026 0.000 1.051 15 L CA -0.611 54.255 54.840 0.043 0.000 0.804 15 L CB 1.600 43.697 42.059 0.064 0.000 1.197 15 L HN -0.131 nan 8.230 nan 0.000 0.431 16 S N 2.502 118.211 115.700 0.015 0.000 2.681 16 S HA 0.280 4.750 4.470 -0.000 0.000 0.270 16 S C 1.001 175.579 174.600 -0.037 0.000 1.209 16 S CA -0.596 57.594 58.200 -0.017 0.000 0.988 16 S CB 1.317 64.508 63.200 -0.016 0.000 1.006 16 S HN 0.741 nan 8.310 nan 0.000 0.558 17 R N 0.217 120.646 120.500 -0.117 0.000 2.096 17 R HA -0.123 4.216 4.340 -0.000 0.000 0.235 17 R C 0.991 177.258 176.300 -0.054 0.000 1.127 17 R CA 1.899 57.864 56.100 -0.225 0.000 0.968 17 R CB -0.659 29.405 30.300 -0.394 0.000 0.861 17 R HN 0.740 nan 8.270 nan 0.000 0.440 18 D N 0.800 121.184 120.400 -0.026 0.000 2.097 18 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 18 D C 1.430 177.761 176.300 0.053 0.000 0.989 18 D CA 1.219 55.232 54.000 0.021 0.000 0.827 18 D CB -0.407 40.401 40.800 0.012 0.000 0.966 18 D HN 0.247 nan 8.370 nan 0.000 0.456 19 D N 0.787 121.214 120.400 0.045 0.000 2.108 19 D HA -0.139 4.500 4.640 -0.000 0.000 0.190 19 D C 2.454 178.810 176.300 0.094 0.000 0.995 19 D CA 0.485 54.523 54.000 0.062 0.000 0.834 19 D CB -0.539 40.293 40.800 0.052 0.000 0.967 19 D HN 0.171 nan 8.370 nan 0.000 0.446 20 L N 0.662 121.956 121.223 0.117 0.000 2.010 20 L HA -0.281 4.058 4.340 -0.000 0.000 0.219 20 L C 2.112 179.101 176.870 0.199 0.000 1.077 20 L CA 1.615 56.567 54.840 0.186 0.000 0.773 20 L CB -0.737 41.502 42.059 0.299 0.000 0.892 20 L HN 0.153 nan 8.230 nan 0.000 0.436 21 N N -0.338 118.483 118.700 0.201 0.000 2.084 21 N HA -0.228 4.512 4.740 -0.000 0.000 0.190 21 N C 1.811 177.402 175.510 0.133 0.000 1.030 21 N CA 0.834 53.992 53.050 0.182 0.000 0.849 21 N CB -0.134 38.455 38.487 0.169 0.000 1.012 21 N HN 0.130 nan 8.380 nan 0.000 0.423 22 L N 1.250 122.537 121.223 0.106 0.000 2.013 22 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 22 L C 2.040 178.964 176.870 0.089 0.000 1.073 22 L CA 1.465 56.356 54.840 0.086 0.000 0.753 22 L CB -0.535 41.567 42.059 0.072 0.000 0.890 22 L HN -0.008 nan 8.230 nan 0.000 0.432 23 V N -0.210 119.761 119.914 0.094 0.000 2.287 23 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 23 V C 2.457 178.601 176.094 0.084 0.000 1.053 23 V CA 2.205 64.554 62.300 0.082 0.000 1.027 23 V CB -0.604 31.270 31.823 0.084 0.000 0.646 23 V HN 0.483 nan 8.190 nan 0.000 0.447 24 L N -0.086 121.224 121.223 0.144 0.000 2.217 24 L HA -0.038 4.302 4.340 -0.000 0.000 0.211 24 L C 2.642 179.656 176.870 0.240 0.000 1.107 24 L CA 1.186 56.172 54.840 0.243 0.000 0.783 24 L CB -0.898 41.351 42.059 0.316 0.000 0.919 24 L HN 0.338 nan 8.230 nan 0.000 0.442 25 A N 0.202 123.116 122.820 0.158 0.000 1.897 25 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 25 A C 2.407 180.050 177.584 0.098 0.000 1.181 25 A CA 2.087 54.199 52.037 0.126 0.000 0.620 25 A CB -0.794 18.264 19.000 0.097 0.000 0.821 25 A HN 0.322 nan 8.150 nan 0.000 0.443 26 T N 0.456 115.055 114.554 0.074 0.000 2.708 26 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 26 T C 2.266 176.982 174.700 0.026 0.000 1.037 26 T CA 1.631 63.760 62.100 0.048 0.000 1.146 26 T CB -0.561 68.333 68.868 0.043 0.000 0.865 26 T HN 0.599 nan 8.240 nan 0.000 0.435 27 A N 1.672 124.483 122.820 -0.016 0.000 1.903 27 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 27 A C 2.633 180.145 177.584 -0.119 0.000 1.191 27 A CA 2.280 54.216 52.037 -0.167 0.000 0.638 27 A CB -1.224 17.457 19.000 -0.530 0.000 0.823 27 A HN 0.546 nan 8.150 nan 0.000 0.451 28 A N -0.658 122.233 122.820 0.118 0.000 1.930 28 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 28 A C 2.115 179.717 177.584 0.031 0.000 1.175 28 A CA 1.760 53.908 52.037 0.184 0.000 0.627 28 A CB -0.391 18.756 19.000 0.246 0.000 0.815 28 A HN 0.582 nan 8.150 nan 0.000 0.443 29 K N -0.343 120.076 120.400 0.032 0.000 2.025 29 K HA -0.000 4.320 4.320 -0.000 0.000 0.207 29 K C 1.778 178.379 176.600 0.001 0.000 1.049 29 K CA 1.319 57.615 56.287 0.016 0.000 0.933 29 K CB -0.389 32.127 32.500 0.027 0.000 0.714 29 K HN 0.436 nan 8.250 nan 0.000 0.438 30 L N 1.180 122.410 121.223 0.011 0.000 2.191 30 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 30 L C 2.516 179.397 176.870 0.019 0.000 1.103 30 L CA 1.114 55.983 54.840 0.049 0.000 0.769 30 L CB -0.240 41.882 42.059 0.105 0.000 0.908 30 L HN 0.163 nan 8.230 nan 0.000 0.438 31 K N 0.041 120.334 120.400 -0.178 0.000 2.228 31 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 31 K C 2.042 178.506 176.600 -0.226 0.000 1.051 31 K CA 0.888 56.850 56.287 -0.542 0.000 0.960 31 K CB 0.132 32.026 32.500 -1.010 0.000 0.743 31 K HN 0.256 nan 8.250 nan 0.000 0.458 32 A N 0.787 123.543 122.820 -0.107 0.000 1.878 32 A HA -0.008 4.312 4.320 -0.000 0.000 0.213 32 A C 0.866 178.441 177.584 -0.014 0.000 1.192 32 A CA 0.811 52.820 52.037 -0.047 0.000 0.619 32 A CB -0.037 18.949 19.000 -0.023 0.000 0.837 32 A HN 0.350 nan 8.150 nan 0.000 0.446 33 N N 0.537 119.237 118.700 0.001 0.000 2.648 33 N HA 0.229 4.969 4.740 -0.000 0.000 0.261 33 N C -3.217 172.313 175.510 0.033 0.000 1.138 33 N CA -1.355 51.706 53.050 0.018 0.000 0.804 33 N CB 1.653 40.149 38.487 0.015 0.000 1.237 33 N HN 0.113 nan 8.380 nan 0.000 0.532 34 P HA 0.025 nan 4.420 nan 0.000 0.269 34 P C -1.103 176.226 177.300 0.048 0.000 1.215 34 P CA 0.099 63.240 63.100 0.068 0.000 0.780 34 P CB 0.898 32.646 31.700 0.080 0.000 0.898 35 Q N 2.466 122.295 119.800 0.048 0.000 2.798 35 Q HA 0.221 4.560 4.340 -0.000 0.000 0.250 35 Q C -1.895 174.124 176.000 0.031 0.000 1.006 35 Q CA -1.619 54.205 55.803 0.034 0.000 0.759 35 Q CB 1.575 30.332 28.738 0.032 0.000 1.201 35 Q HN 0.428 nan 8.270 nan 0.000 0.486 36 P HA -0.026 nan 4.420 nan 0.000 0.244 36 P C 0.001 177.308 177.300 0.011 0.000 1.211 36 P CA 0.715 63.830 63.100 0.025 0.000 0.760 36 P CB 0.491 32.206 31.700 0.026 0.000 0.961 37 E N -1.674 118.527 120.200 0.002 0.000 2.789 37 E HA 0.079 4.429 4.350 -0.000 0.000 0.217 37 E C 1.169 177.755 176.600 -0.023 0.000 0.970 37 E CA -0.253 56.134 56.400 -0.022 0.000 1.201 37 E CB 0.014 29.694 29.700 -0.033 0.000 1.069 37 E HN -0.037 nan 8.360 nan 0.000 0.499 38 L N 0.514 121.737 121.223 -0.000 0.000 1.994 38 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 38 L C 1.225 178.102 176.870 0.012 0.000 1.071 38 L CA 1.932 56.778 54.840 0.010 0.000 0.745 38 L CB 0.039 42.112 42.059 0.024 0.000 0.892 38 L HN 0.176 nan 8.230 nan 0.000 0.431 39 L N 0.672 121.902 121.223 0.012 0.000 2.851 39 L HA 0.120 4.460 4.340 -0.000 0.000 0.237 39 L C 0.490 177.362 176.870 0.002 0.000 1.257 39 L CA -0.347 54.506 54.840 0.020 0.000 1.061 39 L CB -0.633 41.443 42.059 0.027 0.000 1.372 39 L HN 0.245 nan 8.230 nan 0.000 0.493 40 K N -0.889 119.483 120.400 -0.046 0.000 2.326 40 K HA 0.135 4.455 4.320 -0.000 0.000 0.275 40 K C -0.008 176.523 176.600 -0.116 0.000 1.018 40 K CA -0.099 56.105 56.287 -0.139 0.000 0.962 40 K CB 0.444 32.779 32.500 -0.274 0.000 0.953 40 K HN 0.263 nan 8.250 nan 0.000 0.475 41 H N -1.310 117.780 119.070 0.035 0.000 3.636 41 H HA -0.111 4.444 4.556 -0.000 0.000 0.179 41 H C -0.681 174.668 175.328 0.035 0.000 0.968 41 H CA 0.812 56.880 56.048 0.033 0.000 1.220 41 H CB -0.534 29.247 29.762 0.031 0.000 1.023 41 H HN 0.581 nan 8.280 nan 0.000 0.366 42 K N 1.353 121.830 120.400 0.128 0.000 2.098 42 K HA 0.647 4.967 4.320 -0.000 0.000 0.258 42 K C -0.035 176.607 176.600 0.070 0.000 0.973 42 K CA -0.613 55.729 56.287 0.092 0.000 0.898 42 K CB 2.679 35.219 32.500 0.068 0.000 1.057 42 K HN -0.062 nan 8.250 nan 0.000 0.447 43 V N 3.470 123.423 119.914 0.065 0.000 2.588 43 V HA 0.508 4.627 4.120 -0.000 0.000 0.304 43 V C -0.309 175.817 176.094 0.052 0.000 1.042 43 V CA -0.813 61.522 62.300 0.059 0.000 0.877 43 V CB 1.772 33.639 31.823 0.073 0.000 0.996 43 V HN 0.596 nan 8.190 nan 0.000 0.425 44 I N 3.121 123.712 120.570 0.035 0.000 2.582 44 I HA 0.693 4.863 4.170 -0.000 0.000 0.292 44 I C 0.141 176.277 176.117 0.030 0.000 1.066 44 I CA -0.850 60.466 61.300 0.028 0.000 1.053 44 I CB 2.212 40.216 38.000 0.007 0.000 1.241 44 I HN 0.671 nan 8.210 nan 0.000 0.421 45 A N 3.777 126.617 122.820 0.034 0.000 2.309 45 A HA 0.447 4.767 4.320 -0.000 0.000 0.290 45 A C 0.016 177.587 177.584 -0.022 0.000 1.206 45 A CA -0.177 51.881 52.037 0.035 0.000 0.850 45 A CB 0.655 19.694 19.000 0.065 0.000 1.118 45 A HN 0.606 nan 8.150 nan 0.000 0.523 46 S N 2.132 117.820 115.700 -0.020 0.000 2.543 46 S HA 0.311 4.781 4.470 -0.000 0.000 0.299 46 S C -0.494 174.031 174.600 -0.125 0.000 1.125 46 S CA -0.461 57.737 58.200 -0.002 0.000 1.098 46 S CB -0.661 62.565 63.200 0.044 0.000 1.063 46 S HN 0.703 nan 8.310 nan 0.000 0.493 47 C N 6.295 125.409 119.300 -0.309 0.000 2.125 47 C HA 0.421 4.881 4.460 -0.000 0.000 0.355 47 C C -0.174 174.307 174.990 -0.849 0.000 1.047 47 C CA -0.840 57.687 59.018 -0.820 0.000 1.501 47 C CB -2.048 25.358 27.740 -0.557 0.000 1.783 47 C HN 0.777 nan 8.230 nan 0.000 0.455 48 F N 2.707 122.120 119.950 -0.896 0.000 2.499 48 F HA 0.298 4.825 4.527 -0.000 0.000 0.353 48 F C 0.989 176.566 175.800 -0.371 0.000 1.196 48 F CA -0.889 56.837 58.000 -0.455 0.000 1.244 48 F CB -0.233 38.602 39.000 -0.273 0.000 1.577 48 F HN 0.527 nan 8.300 nan 0.000 0.614 49 F N 0.241 120.123 119.950 -0.114 0.000 2.333 49 F HA -0.102 4.424 4.527 -0.000 0.000 0.300 49 F C 1.300 177.105 175.800 0.007 0.000 1.083 49 F CA 0.701 58.742 58.000 0.068 0.000 1.395 49 F CB -0.032 39.040 39.000 0.119 0.000 1.056 49 F HN 0.279 nan 8.300 nan 0.000 0.529 50 E N 0.850 121.144 120.200 0.155 0.000 2.216 50 E HA 0.538 4.888 4.350 -0.000 0.000 0.260 50 E C -0.807 175.889 176.600 0.160 0.000 0.880 50 E CA -0.909 55.550 56.400 0.098 0.000 0.765 50 E CB 1.359 31.079 29.700 0.034 0.000 1.174 50 E HN 0.022 nan 8.360 nan 0.000 0.417 51 A N 3.483 126.386 122.820 0.140 0.000 2.546 51 A HA 0.231 4.551 4.320 -0.000 0.000 0.243 51 A C 0.149 177.823 177.584 0.149 0.000 1.063 51 A CA 0.435 52.557 52.037 0.143 0.000 0.757 51 A CB 0.402 19.445 19.000 0.072 0.000 0.991 51 A HN 0.437 nan 8.150 nan 0.000 0.503 52 S N 2.237 118.042 115.700 0.175 0.000 2.356 52 S HA 0.294 4.764 4.470 -0.000 0.000 0.171 52 S C 0.942 175.535 174.600 -0.011 0.000 1.399 52 S CA 0.050 58.336 58.200 0.144 0.000 1.225 52 S CB 0.006 63.379 63.200 0.289 0.000 1.271 52 S HN 0.729 nan 8.310 nan 0.000 0.427 53 T N 3.436 117.961 114.554 -0.048 0.000 2.665 53 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 53 T C 1.905 176.559 174.700 -0.076 0.000 1.035 53 T CA 1.672 63.711 62.100 -0.102 0.000 1.151 53 T CB -0.255 68.581 68.868 -0.053 0.000 0.862 53 T HN 0.638 nan 8.240 nan 0.000 0.438 54 R N 0.337 120.837 120.500 0.000 0.000 2.081 54 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 54 R C 2.403 178.742 176.300 0.064 0.000 1.131 54 R CA 1.799 57.920 56.100 0.034 0.000 0.960 54 R CB -0.552 29.790 30.300 0.069 0.000 0.856 54 R HN 0.315 nan 8.270 nan 0.000 0.436 55 T N 0.514 115.146 114.554 0.130 0.000 2.821 55 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 55 T C 1.720 176.545 174.700 0.209 0.000 1.046 55 T CA 1.390 63.647 62.100 0.262 0.000 1.139 55 T CB -0.184 68.961 68.868 0.462 0.000 0.871 55 T HN 0.344 nan 8.240 nan 0.000 0.454 56 R N 0.799 121.187 120.500 -0.188 0.000 2.075 56 R HA 0.013 4.353 4.340 -0.000 0.000 0.230 56 R C 2.385 178.592 176.300 -0.155 0.000 1.140 56 R CA 1.300 57.076 56.100 -0.539 0.000 0.928 56 R CB -0.606 29.008 30.300 -1.144 0.000 0.834 56 R HN 0.304 nan 8.270 nan 0.000 0.429 57 L N 0.608 121.754 121.223 -0.128 0.000 2.137 57 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 57 L C 2.661 179.529 176.870 -0.003 0.000 1.085 57 L CA 1.525 56.334 54.840 -0.052 0.000 0.760 57 L CB -0.451 41.580 42.059 -0.047 0.000 0.893 57 L HN 0.390 nan 8.230 nan 0.000 0.434 58 S N -0.541 115.168 115.700 0.015 0.000 2.329 58 S HA -0.140 4.329 4.470 -0.000 0.000 0.215 58 S C 1.863 176.472 174.600 0.016 0.000 1.031 58 S CA 0.894 59.088 58.200 -0.010 0.000 0.985 58 S CB -0.269 62.915 63.200 -0.028 0.000 0.917 58 S HN 0.271 nan 8.310 nan 0.000 0.441 59 F N 2.195 122.161 119.950 0.026 0.000 2.120 59 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 59 F C 2.716 178.518 175.800 0.004 0.000 1.095 59 F CA 1.867 59.894 58.000 0.046 0.000 1.249 59 F CB -0.580 38.503 39.000 0.138 0.000 0.995 59 F HN 0.356 nan 8.300 nan 0.000 0.480 60 Q N -1.129 118.789 119.800 0.196 0.000 2.084 60 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 60 Q C 2.128 178.187 176.000 0.099 0.000 0.978 60 Q CA 2.022 57.884 55.803 0.098 0.000 0.844 60 Q CB -0.467 28.320 28.738 0.081 0.000 0.898 60 Q HN 0.339 nan 8.270 nan 0.000 0.426 61 T N 0.434 115.038 114.554 0.083 0.000 2.788 61 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 61 T C 2.076 176.787 174.700 0.017 0.000 1.044 61 T CA 1.323 63.462 62.100 0.065 0.000 1.139 61 T CB -0.127 68.737 68.868 -0.008 0.000 0.867 61 T HN 0.187 nan 8.240 nan 0.000 0.454 62 S N 1.596 117.283 115.700 -0.021 0.000 2.356 62 S HA -0.051 4.419 4.470 -0.000 0.000 0.223 62 S C 2.129 176.722 174.600 -0.011 0.000 1.032 62 S CA 1.243 59.413 58.200 -0.050 0.000 1.005 62 S CB -0.394 62.760 63.200 -0.077 0.000 0.867 62 S HN 0.463 nan 8.310 nan 0.000 0.449 63 M N 0.626 120.220 119.600 -0.010 0.000 2.159 63 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 63 M C 2.074 178.274 176.300 -0.167 0.000 1.063 63 M CA 1.312 56.562 55.300 -0.084 0.000 1.110 63 M CB -0.651 31.862 32.600 -0.145 0.000 1.374 63 M HN 0.321 nan 8.290 nan 0.000 0.411 64 H N 0.073 119.157 119.070 0.023 0.000 2.395 64 H HA 0.044 4.600 4.556 -0.000 0.000 0.299 64 H C 2.181 177.512 175.328 0.005 0.000 1.070 64 H CA 1.060 57.115 56.048 0.011 0.000 1.356 64 H CB -0.179 29.585 29.762 0.003 0.000 1.401 64 H HN 0.247 nan 8.280 nan 0.000 0.524 65 R N 0.783 121.332 120.500 0.082 0.000 2.200 65 R HA -0.057 4.282 4.340 -0.000 0.000 0.234 65 R C 1.681 178.005 176.300 0.041 0.000 1.127 65 R CA 0.510 56.640 56.100 0.050 0.000 0.989 65 R CB -0.369 29.940 30.300 0.015 0.000 0.869 65 R HN 0.339 nan 8.270 nan 0.000 0.459 66 L N -0.692 120.548 121.223 0.028 0.000 2.769 66 L HA 0.256 4.595 4.340 -0.000 0.000 0.240 66 L C 0.893 177.772 176.870 0.016 0.000 1.163 66 L CA 0.223 55.078 54.840 0.024 0.000 0.962 66 L CB 0.434 42.506 42.059 0.023 0.000 1.258 66 L HN 0.262 nan 8.230 nan 0.000 0.513 67 G N 0.475 109.291 108.800 0.027 0.000 2.143 67 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 67 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 67 G C 0.354 175.262 174.900 0.013 0.000 0.991 67 G CA 0.142 45.256 45.100 0.024 0.000 0.689 67 G HN 0.501 nan 8.290 nan 0.000 0.522 68 A N -0.286 122.528 122.820 -0.011 0.000 2.304 68 A HA 0.828 5.148 4.320 -0.000 0.000 0.271 68 A C 0.741 178.294 177.584 -0.052 0.000 1.091 68 A CA 0.646 52.665 52.037 -0.030 0.000 0.812 68 A CB 0.789 19.758 19.000 -0.051 0.000 1.056 68 A HN 0.991 nan 8.150 nan 0.000 0.489 69 S N -0.615 115.083 115.700 -0.003 0.000 2.578 69 S HA 0.584 5.054 4.470 -0.000 0.000 0.283 69 S C -0.423 174.167 174.600 -0.015 0.000 1.195 69 S CA -0.506 57.717 58.200 0.038 0.000 1.050 69 S CB 1.352 64.596 63.200 0.072 0.000 1.012 69 S HN 0.604 nan 8.310 nan 0.000 0.511 70 V N 2.645 122.573 119.914 0.023 0.000 2.656 70 V HA 0.756 4.876 4.120 -0.000 0.000 0.307 70 V C -0.440 175.697 176.094 0.072 0.000 1.051 70 V CA -0.762 61.548 62.300 0.016 0.000 0.893 70 V CB 1.558 33.367 31.823 -0.023 0.000 0.999 70 V HN 0.784 nan 8.190 nan 0.000 0.426 71 V N 0.774 120.727 119.914 0.066 0.000 3.049 71 V HA 1.149 5.269 4.120 -0.000 0.000 0.309 71 V C -0.053 176.096 176.094 0.091 0.000 1.148 71 V CA 0.125 62.475 62.300 0.084 0.000 0.990 71 V CB 1.443 33.322 31.823 0.094 0.000 1.039 71 V HN 1.476 nan 8.190 nan 0.000 0.430 72 G N 1.614 110.487 108.800 0.121 0.000 2.323 72 G HA2 0.719 4.679 3.960 -0.000 0.000 0.291 72 G HA3 0.719 4.679 3.960 -0.000 0.000 0.291 72 G C -1.574 173.454 174.900 0.213 0.000 1.278 72 G CA 0.071 45.240 45.100 0.114 0.000 0.860 72 G HN 2.202 nan 8.290 nan 0.000 0.504 73 F N -2.059 117.876 119.950 -0.025 0.000 2.773 73 F HA 0.887 5.414 4.527 -0.000 0.000 0.314 73 F C -0.671 175.116 175.800 -0.022 0.000 1.160 73 F CA -1.219 56.758 58.000 -0.038 0.000 0.920 73 F CB 1.402 40.361 39.000 -0.069 0.000 1.323 73 F HN 0.606 nan 8.300 nan 0.000 0.457 74 S N 0.282 116.077 115.700 0.159 0.000 2.526 74 S HA 0.498 4.968 4.470 -0.000 0.000 0.293 74 S C -1.665 173.047 174.600 0.187 0.000 1.092 74 S CA -0.472 57.776 58.200 0.080 0.000 0.980 74 S CB 1.421 64.627 63.200 0.010 0.000 1.048 74 S HN 0.971 nan 8.310 nan 0.000 0.483 75 D N 1.548 122.049 120.400 0.167 0.000 4.543 75 D HA -0.141 4.499 4.640 -0.000 0.000 0.236 75 D C 0.792 177.215 176.300 0.204 0.000 1.047 75 D CA 0.650 54.749 54.000 0.166 0.000 1.254 75 D CB -0.189 40.672 40.800 0.102 0.000 0.762 75 D HN 0.393 nan 8.370 nan 0.000 0.381 76 S N 2.057 117.912 115.700 0.258 0.000 2.407 76 S HA -0.286 4.184 4.470 -0.000 0.000 0.235 76 S C 2.164 176.827 174.600 0.105 0.000 1.036 76 S CA 1.266 59.602 58.200 0.227 0.000 1.013 76 S CB -0.119 63.269 63.200 0.312 0.000 0.820 76 S HN 0.724 nan 8.310 nan 0.000 0.476 77 A N 2.195 125.065 122.820 0.084 0.000 1.930 77 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 77 A C 1.922 179.528 177.584 0.037 0.000 1.175 77 A CA 1.208 53.273 52.037 0.046 0.000 0.627 77 A CB -0.369 18.653 19.000 0.036 0.000 0.815 77 A HN 0.455 nan 8.150 nan 0.000 0.443 78 N N -0.441 118.290 118.700 0.052 0.000 2.424 78 N HA -0.012 4.728 4.740 -0.000 0.000 0.178 78 N C 0.739 176.267 175.510 0.030 0.000 1.060 78 N CA 0.835 53.910 53.050 0.042 0.000 0.901 78 N CB -0.145 38.374 38.487 0.054 0.000 0.979 78 N HN 0.441 nan 8.380 nan 0.000 0.451 79 T N -0.781 113.791 114.554 0.030 0.000 3.092 79 T HA 0.071 4.421 4.350 -0.000 0.000 0.374 79 T C 1.417 176.070 174.700 -0.077 0.000 1.190 79 T CA 0.039 62.099 62.100 -0.067 0.000 1.021 79 T CB 0.640 69.412 68.868 -0.160 0.000 1.556 79 T HN 0.014 nan 8.240 nan 0.000 0.540 80 S N -1.699 113.922 115.700 -0.132 0.000 2.769 80 S HA 0.313 4.783 4.470 -0.000 0.000 0.258 80 S C 0.355 174.912 174.600 -0.072 0.000 1.080 80 S CA -0.350 57.800 58.200 -0.084 0.000 0.943 80 S CB -0.251 62.897 63.200 -0.088 0.000 0.893 80 S HN 0.401 nan 8.310 nan 0.000 0.490 81 L N 1.899 123.055 121.223 -0.112 0.000 2.464 81 L HA 0.436 4.776 4.340 -0.000 0.000 0.264 81 L C 1.587 178.472 176.870 0.026 0.000 1.199 81 L CA 0.251 55.060 54.840 -0.050 0.000 0.818 81 L CB -0.086 41.928 42.059 -0.074 0.000 1.102 81 L HN 0.395 nan 8.230 nan 0.000 0.473 82 G N 0.996 109.819 108.800 0.038 0.000 2.450 82 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.302 82 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.302 82 G C 0.913 175.833 174.900 0.033 0.000 0.957 82 G CA 1.115 46.240 45.100 0.042 0.000 1.005 82 G HN 0.754 nan 8.290 nan 0.000 0.514 83 K N -0.223 120.187 120.400 0.016 0.000 2.276 83 K HA 0.256 4.575 4.320 -0.000 0.000 0.198 83 K C 1.923 178.523 176.600 -0.000 0.000 1.052 83 K CA 1.555 57.848 56.287 0.010 0.000 0.984 83 K CB 0.046 32.550 32.500 0.006 0.000 0.836 83 K HN 0.373 nan 8.250 nan 0.000 0.490 84 K N -2.802 117.595 120.400 -0.005 0.000 2.658 84 K HA 0.186 4.506 4.320 -0.000 0.000 0.202 84 K C 1.276 177.868 176.600 -0.014 0.000 1.563 84 K CA 0.595 56.876 56.287 -0.009 0.000 1.129 84 K CB 0.533 33.028 32.500 -0.009 0.000 1.507 84 K HN 0.131 nan 8.250 nan 0.000 0.581 85 G N 0.532 109.323 108.800 -0.016 0.000 2.732 85 G HA2 0.033 3.992 3.960 -0.000 0.000 0.206 85 G HA3 0.033 3.992 3.960 -0.000 0.000 0.206 85 G C -0.367 174.516 174.900 -0.029 0.000 1.253 85 G CA -0.150 44.937 45.100 -0.021 0.000 0.796 85 G HN 0.251 nan 8.290 nan 0.000 0.616 86 E N 1.733 121.915 120.200 -0.029 0.000 2.442 86 E HA 0.251 4.601 4.350 -0.000 0.000 0.262 86 E C 0.625 177.192 176.600 -0.054 0.000 1.004 86 E CA 0.064 56.439 56.400 -0.041 0.000 0.928 86 E CB 0.482 30.162 29.700 -0.033 0.000 0.937 86 E HN 0.354 nan 8.360 nan 0.000 0.446 87 T N 1.404 115.906 114.554 -0.087 0.000 2.824 87 T HA 0.118 4.467 4.350 -0.000 0.000 0.277 87 T C 1.010 175.622 174.700 -0.147 0.000 0.975 87 T CA -0.724 61.303 62.100 -0.123 0.000 0.966 87 T CB 0.912 69.679 68.868 -0.168 0.000 1.054 87 T HN 0.526 nan 8.240 nan 0.000 0.533 88 L N 1.005 122.109 121.223 -0.198 0.000 2.131 88 L HA 0.257 4.597 4.340 -0.000 0.000 0.206 88 L C 2.752 179.448 176.870 -0.289 0.000 1.087 88 L CA 1.989 56.685 54.840 -0.240 0.000 0.767 88 L CB -1.346 40.511 42.059 -0.336 0.000 0.917 88 L HN 0.914 nan 8.230 nan 0.000 0.441 89 A N -0.517 122.031 122.820 -0.453 0.000 1.883 89 A HA -0.241 4.078 4.320 -0.000 0.000 0.217 89 A C 1.987 179.248 177.584 -0.538 0.000 1.186 89 A CA 2.075 53.598 52.037 -0.857 0.000 0.624 89 A CB -0.871 17.264 19.000 -1.443 0.000 0.822 89 A HN 0.507 nan 8.150 nan 0.000 0.444 90 D N -0.670 119.529 120.400 -0.336 0.000 2.117 90 D HA -0.075 4.565 4.640 -0.000 0.000 0.198 90 D C 2.074 178.300 176.300 -0.123 0.000 0.982 90 D CA 1.810 55.697 54.000 -0.188 0.000 0.828 90 D CB -0.698 40.025 40.800 -0.127 0.000 0.967 90 D HN 0.411 nan 8.370 nan 0.000 0.464 91 T N 1.018 115.514 114.554 -0.096 0.000 2.759 91 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 91 T C 1.828 176.520 174.700 -0.014 0.000 1.042 91 T CA 0.561 62.650 62.100 -0.019 0.000 1.140 91 T CB 0.073 68.988 68.868 0.077 0.000 0.864 91 T HN 0.088 nan 8.240 nan 0.000 0.455 92 I N 1.158 121.701 120.570 -0.045 0.000 2.333 92 I HA 0.004 4.173 4.170 -0.000 0.000 0.246 92 I C 2.614 178.720 176.117 -0.018 0.000 1.106 92 I CA 0.808 62.102 61.300 -0.009 0.000 1.411 92 I CB -1.466 36.539 38.000 0.009 0.000 1.082 92 I HN 0.146 nan 8.210 nan 0.000 0.420 93 S N 0.904 116.595 115.700 -0.014 0.000 2.374 93 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 93 S C 2.241 176.807 174.600 -0.057 0.000 1.037 93 S CA 1.390 59.603 58.200 0.021 0.000 1.024 93 S CB -0.289 62.934 63.200 0.038 0.000 0.861 93 S HN 0.251 nan 8.310 nan 0.000 0.456 94 V N 1.715 121.561 119.914 -0.112 0.000 2.283 94 V HA -0.086 4.033 4.120 -0.000 0.000 0.243 94 V C 2.041 177.845 176.094 -0.483 0.000 1.039 94 V CA 1.405 63.575 62.300 -0.216 0.000 1.016 94 V CB -0.596 31.129 31.823 -0.162 0.000 0.650 94 V HN 0.444 nan 8.190 nan 0.000 0.449 95 I N 0.491 120.821 120.570 -0.400 0.000 2.361 95 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 95 I C 2.217 178.136 176.117 -0.331 0.000 1.133 95 I CA 1.357 62.356 61.300 -0.500 0.000 1.413 95 I CB -0.389 37.525 38.000 -0.144 0.000 1.073 95 I HN 0.246 nan 8.210 nan 0.000 0.424 96 S N 0.032 115.636 115.700 -0.161 0.000 2.584 96 S HA -0.096 4.374 4.470 -0.000 0.000 0.240 96 S C 1.688 176.261 174.600 -0.044 0.000 0.975 96 S CA 1.464 59.630 58.200 -0.056 0.000 0.949 96 S CB -0.540 62.654 63.200 -0.009 0.000 0.761 96 S HN 0.641 nan 8.310 nan 0.000 0.536 97 T N -2.405 112.078 114.554 -0.118 0.000 3.054 97 T HA 0.246 4.596 4.350 -0.000 0.000 0.255 97 T C 0.996 175.823 174.700 0.211 0.000 1.035 97 T CA -0.170 61.940 62.100 0.016 0.000 0.941 97 T CB -0.086 68.790 68.868 0.014 0.000 1.026 97 T HN 0.281 nan 8.240 nan 0.000 0.533 98 Y N 2.214 122.536 120.300 0.038 0.000 2.333 98 Y HA 0.448 4.998 4.550 -0.000 0.000 0.287 98 Y C 1.696 177.618 175.900 0.037 0.000 1.149 98 Y CA -0.974 57.148 58.100 0.036 0.000 1.193 98 Y CB -0.937 37.547 38.460 0.040 0.000 1.175 98 Y HN 0.226 nan 8.280 nan 0.000 0.518 99 V N -0.437 119.621 119.914 0.241 0.000 3.441 99 V HA 0.292 4.412 4.120 -0.000 0.000 0.300 99 V C 0.435 176.585 176.094 0.093 0.000 1.062 99 V CA -0.385 62.001 62.300 0.143 0.000 1.064 99 V CB 0.922 32.819 31.823 0.124 0.000 1.197 99 V HN 0.293 nan 8.190 nan 0.000 0.451 100 D N 0.614 121.057 120.400 0.073 0.000 2.433 100 D HA 0.551 5.191 4.640 -0.000 0.000 0.211 100 D C 0.347 176.670 176.300 0.038 0.000 1.114 100 D CA 1.114 55.147 54.000 0.055 0.000 0.837 100 D CB 1.298 42.134 40.800 0.060 0.000 0.984 100 D HN 1.011 nan 8.370 nan 0.000 0.505 101 A N 0.635 123.478 122.820 0.038 0.000 2.586 101 A HA 0.512 4.832 4.320 -0.000 0.000 0.296 101 A C -1.785 175.812 177.584 0.022 0.000 1.040 101 A CA -0.637 51.416 52.037 0.028 0.000 0.701 101 A CB 0.703 19.716 19.000 0.023 0.000 1.277 101 A HN 0.036 nan 8.150 nan 0.000 0.413 102 I N 1.706 122.284 120.570 0.014 0.000 2.418 102 I HA 0.489 4.659 4.170 -0.000 0.000 0.287 102 I C -0.690 175.385 176.117 -0.071 0.000 1.008 102 I CA -1.018 60.275 61.300 -0.011 0.000 1.104 102 I CB 1.932 39.939 38.000 0.013 0.000 1.264 102 I HN 0.389 nan 8.210 nan 0.000 0.438 103 V N 7.620 127.450 119.914 -0.141 0.000 2.483 103 V HA 0.622 4.742 4.120 -0.000 0.000 0.295 103 V C -0.083 175.814 176.094 -0.327 0.000 1.035 103 V CA -0.423 61.699 62.300 -0.296 0.000 0.896 103 V CB 1.689 33.239 31.823 -0.454 0.000 0.986 103 V HN 0.787 nan 8.190 nan 0.000 0.447 104 M N 3.780 123.145 119.600 -0.391 0.000 2.414 104 M HA 0.691 5.171 4.480 -0.000 0.000 0.287 104 M C -1.119 174.922 176.300 -0.432 0.000 1.181 104 M CA -0.752 54.321 55.300 -0.378 0.000 0.933 104 M CB 2.256 34.831 32.600 -0.042 0.000 1.732 104 M HN 0.472 nan 8.290 nan 0.000 0.486 105 R N 1.298 121.468 120.500 -0.550 0.000 2.562 105 R HA 0.669 5.009 4.340 -0.000 0.000 0.298 105 R C -1.776 174.532 176.300 0.013 0.000 0.961 105 R CA -0.361 55.513 56.100 -0.377 0.000 0.881 105 R CB 1.436 31.365 30.300 -0.619 0.000 1.159 105 R HN 0.899 nan 8.270 nan 0.000 0.450 106 H N 4.765 123.786 119.070 -0.082 0.000 3.038 106 H HA 0.229 4.785 4.556 -0.000 0.000 0.362 106 H C -2.223 173.078 175.328 -0.044 0.000 1.167 106 H CA -1.870 54.159 56.048 -0.031 0.000 1.197 106 H CB 2.871 32.550 29.762 -0.137 0.000 1.840 106 H HN 0.479 nan 8.280 nan 0.000 0.540 107 P HA -0.096 nan 4.420 nan 0.000 0.226 107 P C -0.402 176.884 177.300 -0.024 0.000 1.146 107 P CA 0.903 63.925 63.100 -0.129 0.000 0.773 107 P CB 0.768 32.347 31.700 -0.201 0.000 0.772 108 Q N -0.090 119.788 119.800 0.129 0.000 2.356 108 Q HA 0.314 4.654 4.340 -0.000 0.000 0.270 108 Q C -0.651 175.406 176.000 0.095 0.000 1.058 108 Q CA -0.885 54.988 55.803 0.116 0.000 0.802 108 Q CB 1.712 30.524 28.738 0.124 0.000 1.303 108 Q HN -0.070 nan 8.270 nan 0.000 0.444 109 E N 0.376 120.599 120.200 0.038 0.000 2.452 109 E HA 0.238 4.587 4.350 -0.000 0.000 0.261 109 E C 0.880 177.470 176.600 -0.016 0.000 0.987 109 E CA 1.421 57.829 56.400 0.013 0.000 0.926 109 E CB 0.269 29.975 29.700 0.011 0.000 0.934 109 E HN 0.848 nan 8.360 nan 0.000 0.452 110 G N 1.902 110.682 108.800 -0.033 0.000 2.176 110 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.253 110 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.253 110 G C 1.142 175.977 174.900 -0.108 0.000 0.979 110 G CA 0.565 45.630 45.100 -0.058 0.000 0.641 110 G HN 0.697 nan 8.290 nan 0.000 0.530 111 A N 0.091 122.819 122.820 -0.152 0.000 1.978 111 A HA 0.368 4.688 4.320 -0.000 0.000 0.220 111 A C 2.700 180.110 177.584 -0.290 0.000 1.170 111 A CA 2.649 54.486 52.037 -0.334 0.000 0.636 111 A CB -0.579 18.069 19.000 -0.587 0.000 0.810 111 A HN 1.788 nan 8.150 nan 0.000 0.448 112 A N -0.855 121.857 122.820 -0.180 0.000 1.984 112 A HA 0.133 4.453 4.320 -0.000 0.000 0.214 112 A C 2.081 179.584 177.584 -0.135 0.000 1.173 112 A CA 1.372 53.322 52.037 -0.145 0.000 0.673 112 A CB -0.282 18.660 19.000 -0.097 0.000 0.830 112 A HN 0.417 nan 8.150 nan 0.000 0.453 113 R N 0.335 120.769 120.500 -0.109 0.000 2.081 113 R HA -0.022 4.318 4.340 -0.000 0.000 0.235 113 R C 1.909 178.147 176.300 -0.103 0.000 1.131 113 R CA 1.828 57.869 56.100 -0.098 0.000 0.960 113 R CB -0.898 29.361 30.300 -0.068 0.000 0.856 113 R HN 0.491 nan 8.270 nan 0.000 0.436 114 L N -0.310 120.860 121.223 -0.089 0.000 2.083 114 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 114 L C 2.088 178.970 176.870 0.020 0.000 1.083 114 L CA 1.687 56.509 54.840 -0.030 0.000 0.752 114 L CB -0.490 41.543 42.059 -0.043 0.000 0.899 114 L HN 0.343 nan 8.230 nan 0.000 0.433 115 A N -0.164 122.616 122.820 -0.066 0.000 1.902 115 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 115 A C 2.318 179.853 177.584 -0.082 0.000 1.181 115 A CA 2.218 54.233 52.037 -0.036 0.000 0.623 115 A CB -1.335 17.609 19.000 -0.094 0.000 0.818 115 A HN 0.636 nan 8.150 nan 0.000 0.443 116 T N -1.821 112.583 114.554 -0.251 0.000 2.996 116 T HA -0.135 4.215 4.350 -0.000 0.000 0.271 116 T C 1.228 175.763 174.700 -0.274 0.000 1.126 116 T CA 1.676 63.477 62.100 -0.498 0.000 1.103 116 T CB -0.442 67.956 68.868 -0.782 0.000 0.870 116 T HN 0.675 nan 8.240 nan 0.000 0.528 117 E N -0.583 119.502 120.200 -0.192 0.000 2.442 117 E HA 0.179 4.529 4.350 -0.000 0.000 0.195 117 E C 0.463 176.704 176.600 -0.597 0.000 1.030 117 E CA 0.353 56.545 56.400 -0.346 0.000 0.869 117 E CB 0.107 29.579 29.700 -0.379 0.000 0.857 117 E HN 0.652 nan 8.360 nan 0.000 0.505 118 F N -0.694 119.205 119.950 -0.085 0.000 2.798 118 F HA 0.081 4.608 4.527 -0.000 0.000 0.328 118 F C 2.016 177.785 175.800 -0.052 0.000 1.098 118 F CA -0.080 57.883 58.000 -0.062 0.000 1.172 118 F CB 0.696 39.655 39.000 -0.068 0.000 1.072 118 F HN -0.073 nan 8.300 nan 0.000 0.555 119 S N -0.894 114.850 115.700 0.072 0.000 2.489 119 S HA 0.327 4.797 4.470 -0.000 0.000 0.228 119 S C 1.874 176.504 174.600 0.050 0.000 0.995 119 S CA 0.716 58.950 58.200 0.056 0.000 0.934 119 S CB -0.356 62.873 63.200 0.048 0.000 0.771 119 S HN 0.574 nan 8.310 nan 0.000 0.522 120 G N 3.529 112.346 108.800 0.028 0.000 2.950 120 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.299 120 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.299 120 G C 0.562 175.483 174.900 0.035 0.000 1.310 120 G CA 0.414 45.525 45.100 0.018 0.000 0.994 120 G HN 0.804 nan 8.290 nan 0.000 0.575 121 N N 0.419 119.138 118.700 0.030 0.000 2.159 121 N HA 0.237 4.977 4.740 -0.000 0.000 0.217 121 N C 0.397 175.907 175.510 0.000 0.000 1.223 121 N CA 0.755 53.809 53.050 0.007 0.000 0.896 121 N CB 0.938 39.423 38.487 -0.005 0.000 1.064 121 N HN 0.645 nan 8.380 nan 0.000 0.518 122 V N 3.849 123.788 119.914 0.043 0.000 2.508 122 V HA 0.270 4.390 4.120 -0.000 0.000 0.281 122 V C -2.009 174.143 176.094 0.096 0.000 1.041 122 V CA -1.186 61.139 62.300 0.042 0.000 1.016 122 V CB 1.232 33.085 31.823 0.048 0.000 0.984 122 V HN 0.136 nan 8.190 nan 0.000 0.478 123 P HA 0.233 nan 4.420 nan 0.000 0.281 123 P C -0.747 176.657 177.300 0.173 0.000 1.252 123 P CA -0.179 62.936 63.100 0.026 0.000 0.778 123 P CB 1.472 33.085 31.700 -0.147 0.000 0.895 124 V N 5.466 125.624 119.914 0.406 0.000 2.350 124 V HA 0.181 4.300 4.120 -0.000 0.000 0.276 124 V C 0.399 176.555 176.094 0.103 0.000 1.028 124 V CA -0.419 61.971 62.300 0.150 0.000 0.860 124 V CB 0.856 32.673 31.823 -0.010 0.000 0.990 124 V HN 0.378 nan 8.190 nan 0.000 0.453 125 L N 5.011 126.249 121.223 0.026 0.000 2.272 125 L HA 0.458 4.798 4.340 -0.000 0.000 0.289 125 L C 0.291 177.139 176.870 -0.037 0.000 1.032 125 L CA -0.064 54.792 54.840 0.026 0.000 0.810 125 L CB 1.259 43.340 42.059 0.037 0.000 1.205 125 L HN 0.522 nan 8.230 nan 0.000 0.422 126 N N 2.361 121.077 118.700 0.025 0.000 2.411 126 N HA 0.324 5.064 4.740 -0.000 0.000 0.259 126 N C 0.247 175.801 175.510 0.072 0.000 1.103 126 N CA 0.037 53.090 53.050 0.005 0.000 0.954 126 N CB 1.570 40.076 38.487 0.032 0.000 1.085 126 N HN 0.677 nan 8.380 nan 0.000 0.485 127 A N 2.408 125.190 122.820 -0.064 0.000 2.460 127 A HA 0.551 4.871 4.320 -0.000 0.000 0.258 127 A C 0.585 178.066 177.584 -0.172 0.000 1.300 127 A CA 0.205 52.257 52.037 0.025 0.000 0.913 127 A CB -0.740 18.128 19.000 -0.221 0.000 1.031 127 A HN 0.888 nan 8.150 nan 0.000 0.512 128 G N 0.840 109.546 108.800 -0.157 0.000 3.088 128 G HA2 0.327 4.287 3.960 -0.000 0.000 0.620 128 G HA3 0.327 4.287 3.960 -0.000 0.000 0.620 128 G C -1.440 173.401 174.900 -0.098 0.000 1.375 128 G CA -0.230 44.734 45.100 -0.226 0.000 1.016 128 G HN 0.572 nan 8.290 nan 0.000 0.590 129 D N 1.901 122.280 120.400 -0.036 0.000 2.363 129 D HA 0.567 5.207 4.640 -0.000 0.000 0.258 129 D C 1.052 177.365 176.300 0.021 0.000 1.259 129 D CA 0.593 54.594 54.000 0.002 0.000 0.921 129 D CB 0.643 41.436 40.800 -0.012 0.000 1.201 129 D HN 1.956 nan 8.370 nan 0.000 0.524 130 G N 2.592 111.406 108.800 0.023 0.000 2.578 130 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.275 130 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.275 130 G C 0.936 175.860 174.900 0.040 0.000 1.271 130 G CA 0.569 45.686 45.100 0.027 0.000 0.941 130 G HN 1.031 nan 8.290 nan 0.000 0.564 131 S N 0.464 116.196 115.700 0.053 0.000 2.603 131 S HA 0.001 4.471 4.470 -0.000 0.000 0.229 131 S C 1.505 176.164 174.600 0.099 0.000 0.972 131 S CA 1.389 59.642 58.200 0.087 0.000 0.935 131 S CB -0.024 63.238 63.200 0.104 0.000 0.769 131 S HN 0.851 nan 8.310 nan 0.000 0.536 132 N N 1.529 120.271 118.700 0.071 0.000 2.187 132 N HA 0.048 4.788 4.740 -0.000 0.000 0.191 132 N C 0.548 176.114 175.510 0.092 0.000 1.057 132 N CA 1.022 54.113 53.050 0.069 0.000 0.913 132 N CB 0.028 38.536 38.487 0.036 0.000 1.089 132 N HN 0.323 nan 8.380 nan 0.000 0.472 133 Q N -1.498 118.353 119.800 0.085 0.000 2.572 133 Q HA 0.249 4.589 4.340 -0.000 0.000 0.284 133 Q C -1.028 175.080 176.000 0.180 0.000 1.091 133 Q CA -0.481 55.396 55.803 0.123 0.000 0.840 133 Q CB 1.741 30.539 28.738 0.100 0.000 1.433 133 Q HN 0.563 nan 8.270 nan 0.000 0.471 134 H N -0.273 118.845 119.070 0.081 0.000 3.549 134 H HA 0.202 4.758 4.556 -0.000 0.000 0.200 134 H C -2.298 173.099 175.328 0.114 0.000 1.260 134 H CA -1.680 54.429 56.048 0.102 0.000 1.307 134 H CB 0.206 30.032 29.762 0.107 0.000 2.553 134 H HN 0.234 nan 8.280 nan 0.000 0.525 135 P HA -0.286 nan 4.420 nan 0.000 0.218 135 P C 1.780 179.142 177.300 0.103 0.000 1.132 135 P CA 3.570 66.758 63.100 0.147 0.000 0.968 135 P CB -0.062 31.731 31.700 0.155 0.000 0.783 136 T N -2.744 111.897 114.554 0.145 0.000 2.685 136 T HA -0.299 4.050 4.350 -0.000 0.000 0.268 136 T C 1.901 176.550 174.700 -0.085 0.000 1.034 136 T CA 1.864 63.995 62.100 0.052 0.000 1.149 136 T CB -1.240 67.692 68.868 0.107 0.000 0.860 136 T HN 0.091 nan 8.240 nan 0.000 0.449 137 Q N 1.515 121.129 119.800 -0.310 0.000 2.135 137 Q HA -0.100 4.239 4.340 -0.000 0.000 0.204 137 Q C 2.238 178.190 176.000 -0.079 0.000 0.981 137 Q CA 2.341 57.948 55.803 -0.326 0.000 0.856 137 Q CB -1.085 27.228 28.738 -0.709 0.000 0.902 137 Q HN 0.683 nan 8.270 nan 0.000 0.425 138 T N 0.357 114.887 114.554 -0.040 0.000 2.851 138 T HA 0.004 4.354 4.350 -0.000 0.000 0.262 138 T C 1.675 176.423 174.700 0.080 0.000 1.043 138 T CA 1.081 63.203 62.100 0.038 0.000 1.140 138 T CB -0.151 68.745 68.868 0.047 0.000 0.872 138 T HN 0.222 nan 8.240 nan 0.000 0.446 139 L N 1.270 122.537 121.223 0.073 0.000 2.141 139 L HA 0.061 4.401 4.340 -0.000 0.000 0.209 139 L C 2.475 179.424 176.870 0.133 0.000 1.094 139 L CA 0.822 55.724 54.840 0.104 0.000 0.763 139 L CB -0.583 41.523 42.059 0.078 0.000 0.908 139 L HN 0.288 nan 8.230 nan 0.000 0.437 140 L N -0.958 120.323 121.223 0.097 0.000 2.156 140 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 140 L C 1.902 178.907 176.870 0.225 0.000 1.095 140 L CA 1.520 56.447 54.840 0.145 0.000 0.770 140 L CB -0.363 41.734 42.059 0.063 0.000 0.914 140 L HN 0.225 nan 8.230 nan 0.000 0.439 141 D N 0.849 121.362 120.400 0.189 0.000 2.084 141 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 141 D C 2.451 178.871 176.300 0.200 0.000 0.985 141 D CA 1.504 55.643 54.000 0.233 0.000 0.826 141 D CB -0.324 40.630 40.800 0.257 0.000 0.978 141 D HN 0.363 nan 8.370 nan 0.000 0.456 142 L N -0.028 121.290 121.223 0.157 0.000 2.081 142 L HA -0.189 4.150 4.340 -0.000 0.000 0.212 142 L C 2.407 179.355 176.870 0.130 0.000 1.080 142 L CA 0.878 55.779 54.840 0.102 0.000 0.754 142 L CB -0.415 41.699 42.059 0.092 0.000 0.893 142 L HN -0.006 nan 8.230 nan 0.000 0.433 143 F N 0.468 120.455 119.950 0.062 0.000 2.293 143 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 143 F C 2.340 178.193 175.800 0.088 0.000 1.086 143 F CA 1.607 59.648 58.000 0.069 0.000 1.375 143 F CB -0.239 38.818 39.000 0.095 0.000 1.045 143 F HN -0.091 nan 8.300 nan 0.000 0.516 144 T N 0.948 115.584 114.554 0.137 0.000 2.942 144 T HA -0.031 4.319 4.350 -0.000 0.000 0.265 144 T C 2.088 176.781 174.700 -0.012 0.000 1.062 144 T CA 1.517 63.673 62.100 0.093 0.000 1.139 144 T CB -0.201 68.824 68.868 0.262 0.000 0.883 144 T HN 0.252 nan 8.240 nan 0.000 0.468 145 I N 0.799 121.364 120.570 -0.009 0.000 2.286 145 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 145 I C 2.825 178.862 176.117 -0.134 0.000 1.104 145 I CA 1.090 62.356 61.300 -0.057 0.000 1.397 145 I CB -0.349 37.631 38.000 -0.033 0.000 1.072 145 I HN 0.224 nan 8.210 nan 0.000 0.417 146 Q N 0.929 120.632 119.800 -0.162 0.000 2.084 146 Q HA -0.303 4.037 4.340 -0.000 0.000 0.202 146 Q C 2.270 178.132 176.000 -0.230 0.000 0.978 146 Q CA 1.898 57.587 55.803 -0.190 0.000 0.844 146 Q CB -0.075 28.561 28.738 -0.170 0.000 0.898 146 Q HN 0.495 nan 8.270 nan 0.000 0.426 147 Q N -0.379 119.212 119.800 -0.348 0.000 2.170 147 Q HA -0.145 4.195 4.340 -0.000 0.000 0.203 147 Q C 1.641 177.513 176.000 -0.213 0.000 0.976 147 Q CA 2.011 57.602 55.803 -0.354 0.000 0.858 147 Q CB 0.079 28.476 28.738 -0.568 0.000 0.907 147 Q HN 0.536 nan 8.270 nan 0.000 0.433 148 T N -2.546 111.881 114.554 -0.211 0.000 3.010 148 T HA 0.084 4.433 4.350 -0.000 0.000 0.252 148 T C 1.395 175.968 174.700 -0.212 0.000 1.047 148 T CA 0.397 62.341 62.100 -0.260 0.000 1.140 148 T CB 0.060 68.677 68.868 -0.418 0.000 0.885 148 T HN 0.125 nan 8.240 nan 0.000 0.464 149 E N 1.202 121.299 120.200 -0.172 0.000 2.276 149 E HA 0.261 4.610 4.350 -0.000 0.000 0.193 149 E C 1.865 178.395 176.600 -0.116 0.000 0.983 149 E CA 0.789 57.107 56.400 -0.135 0.000 0.861 149 E CB -0.244 29.384 29.700 -0.120 0.000 0.817 149 E HN 0.690 nan 8.360 nan 0.000 0.485 150 G N 2.079 110.805 108.800 -0.124 0.000 2.176 150 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.253 150 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.253 150 G C 0.352 175.197 174.900 -0.090 0.000 0.979 150 G CA 0.557 45.596 45.100 -0.101 0.000 0.641 150 G HN 0.379 nan 8.290 nan 0.000 0.530 151 R N -1.760 118.674 120.500 -0.110 0.000 2.712 151 R HA 0.683 5.022 4.340 -0.000 0.000 0.272 151 R C -0.133 176.062 176.300 -0.174 0.000 1.032 151 R CA -0.949 55.084 56.100 -0.111 0.000 0.874 151 R CB 0.187 30.440 30.300 -0.078 0.000 1.256 151 R HN 0.155 nan 8.270 nan 0.000 0.468 152 L N -0.081 120.995 121.223 -0.246 0.000 2.731 152 L HA 0.299 4.639 4.340 -0.000 0.000 0.240 152 L C -0.241 176.473 176.870 -0.260 0.000 1.120 152 L CA -0.084 54.492 54.840 -0.441 0.000 0.913 152 L CB 0.308 41.696 42.059 -1.118 0.000 1.213 152 L HN 0.579 nan 8.230 nan 0.000 0.515 153 D N 0.234 120.581 120.400 -0.088 0.000 2.387 153 D HA 0.151 4.791 4.640 -0.000 0.000 0.255 153 D C -0.101 176.160 176.300 -0.065 0.000 1.081 153 D CA -0.561 53.445 54.000 0.010 0.000 0.994 153 D CB 0.670 41.507 40.800 0.061 0.000 1.127 153 D HN -0.040 nan 8.370 nan 0.000 0.513 154 N N -0.370 118.286 118.700 -0.073 0.000 2.698 154 N HA -0.202 4.538 4.740 -0.000 0.000 0.258 154 N C -0.867 174.519 175.510 -0.205 0.000 0.978 154 N CA 0.230 53.197 53.050 -0.137 0.000 0.777 154 N CB -1.004 37.427 38.487 -0.094 0.000 0.907 154 N HN 0.293 nan 8.380 nan 0.000 0.543 155 L N -0.474 120.602 121.223 -0.246 0.000 2.332 155 L HA 0.453 4.793 4.340 -0.000 0.000 0.269 155 L C 0.374 177.030 176.870 -0.355 0.000 1.016 155 L CA -0.822 53.870 54.840 -0.246 0.000 0.809 155 L CB 1.180 43.126 42.059 -0.189 0.000 1.280 155 L HN 0.278 nan 8.230 nan 0.000 0.447 156 H N 0.298 119.307 119.070 -0.100 0.000 2.697 156 H HA 0.381 4.937 4.556 -0.000 0.000 0.270 156 H C -1.056 174.275 175.328 0.006 0.000 1.188 156 H CA -0.442 55.596 56.048 -0.017 0.000 1.322 156 H CB 1.162 30.970 29.762 0.077 0.000 1.405 156 H HN 0.119 nan 8.280 nan 0.000 0.502 157 V N 2.662 122.571 119.914 -0.009 0.000 2.370 157 V HA 0.568 4.688 4.120 -0.000 0.000 0.279 157 V C 0.247 176.485 176.094 0.241 0.000 1.029 157 V CA -0.733 61.600 62.300 0.054 0.000 0.870 157 V CB 1.201 32.980 31.823 -0.073 0.000 0.984 157 V HN 0.779 nan 8.190 nan 0.000 0.451 158 A N 6.903 129.897 122.820 0.290 0.000 2.305 158 A HA 0.914 5.234 4.320 -0.000 0.000 0.322 158 A C -0.404 177.368 177.584 0.314 0.000 1.187 158 A CA -0.604 51.629 52.037 0.327 0.000 0.825 158 A CB 0.925 20.040 19.000 0.192 0.000 1.164 158 A HN 0.802 nan 8.150 nan 0.000 0.498 159 M N 2.714 122.531 119.600 0.362 0.000 2.321 159 M HA 0.507 4.987 4.480 -0.000 0.000 0.315 159 M C -1.288 175.182 176.300 0.283 0.000 1.052 159 M CA -0.575 54.944 55.300 0.364 0.000 0.936 159 M CB 2.028 34.880 32.600 0.419 0.000 1.639 159 M HN 0.379 nan 8.290 nan 0.000 0.433 160 V N 1.505 121.538 119.914 0.199 0.000 2.876 160 V HA 0.976 5.096 4.120 -0.000 0.000 0.312 160 V C 0.366 176.479 176.094 0.032 0.000 1.085 160 V CA 0.006 62.374 62.300 0.113 0.000 0.945 160 V CB 1.676 33.584 31.823 0.142 0.000 1.017 160 V HN 1.143 nan 8.190 nan 0.000 0.428 161 G N 3.532 112.292 108.800 -0.066 0.000 2.460 161 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.207 161 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.207 161 G C -0.606 174.229 174.900 -0.109 0.000 1.170 161 G CA 0.080 45.133 45.100 -0.079 0.000 1.151 161 G HN 0.949 nan 8.290 nan 0.000 0.575 162 D N 1.755 122.135 120.400 -0.034 0.000 2.435 162 D HA 0.441 5.081 4.640 -0.000 0.000 0.230 162 D C 1.787 178.050 176.300 -0.061 0.000 1.215 162 D CA -0.133 53.855 54.000 -0.020 0.000 0.947 162 D CB -0.269 40.578 40.800 0.079 0.000 1.048 162 D HN 0.450 nan 8.370 nan 0.000 0.512 163 L N 2.643 123.799 121.223 -0.112 0.000 2.492 163 L HA 0.060 4.400 4.340 -0.000 0.000 0.223 163 L C 2.252 179.069 176.870 -0.089 0.000 1.132 163 L CA 0.284 55.042 54.840 -0.136 0.000 0.850 163 L CB -0.145 41.795 42.059 -0.199 0.000 0.966 163 L HN 0.325 nan 8.230 nan 0.000 0.454 164 K N 0.016 120.313 120.400 -0.173 0.000 2.067 164 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 164 K C 1.869 178.311 176.600 -0.263 0.000 1.048 164 K CA 1.319 57.418 56.287 -0.312 0.000 0.954 164 K CB 0.041 32.175 32.500 -0.610 0.000 0.737 164 K HN 0.097 nan 8.250 nan 0.000 0.444 165 Y N 0.020 120.353 120.300 0.055 0.000 2.479 165 Y HA 0.259 4.808 4.550 -0.000 0.000 0.283 165 Y C 1.228 177.075 175.900 -0.088 0.000 1.109 165 Y CA 0.099 58.225 58.100 0.044 0.000 1.239 165 Y CB -0.351 38.128 38.460 0.032 0.000 1.108 165 Y HN 0.026 nan 8.280 nan 0.000 0.548 166 G N 2.143 110.904 108.800 -0.065 0.000 2.326 166 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.286 166 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.286 166 G C 1.308 175.919 174.900 -0.481 0.000 0.927 166 G CA -0.014 44.976 45.100 -0.184 0.000 1.553 166 G HN 0.405 nan 8.290 nan 0.000 0.415 167 R N 1.554 121.926 120.500 -0.214 0.000 2.139 167 R HA -0.149 4.191 4.340 -0.000 0.000 0.243 167 R C 2.031 178.269 176.300 -0.104 0.000 1.145 167 R CA 2.008 58.033 56.100 -0.125 0.000 0.976 167 R CB -0.420 29.922 30.300 0.070 0.000 0.866 167 R HN 0.449 nan 8.270 nan 0.000 0.449 168 T N 1.024 115.545 114.554 -0.054 0.000 2.708 168 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 168 T C 1.911 176.537 174.700 -0.124 0.000 1.037 168 T CA 1.627 63.724 62.100 -0.005 0.000 1.146 168 T CB -0.403 68.536 68.868 0.117 0.000 0.865 168 T HN 0.378 nan 8.240 nan 0.000 0.435 169 V N 0.615 120.409 119.914 -0.200 0.000 2.358 169 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 169 V C 2.095 178.098 176.094 -0.152 0.000 1.047 169 V CA 1.614 63.770 62.300 -0.239 0.000 1.035 169 V CB -1.330 30.401 31.823 -0.155 0.000 0.658 169 V HN 0.608 nan 8.190 nan 0.000 0.452 170 H N 0.580 119.557 119.070 -0.154 0.000 2.289 170 H HA -0.166 4.390 4.556 -0.000 0.000 0.296 170 H C 2.775 178.037 175.328 -0.110 0.000 1.091 170 H CA 1.779 57.725 56.048 -0.170 0.000 1.274 170 H CB -0.296 29.408 29.762 -0.098 0.000 1.364 170 H HN 0.511 nan 8.280 nan 0.000 0.490 171 S N 0.317 116.059 115.700 0.071 0.000 2.382 171 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 171 S C 2.068 176.672 174.600 0.007 0.000 1.027 171 S CA 0.933 59.162 58.200 0.048 0.000 0.991 171 S CB -0.270 62.969 63.200 0.065 0.000 0.823 171 S HN 0.202 nan 8.310 nan 0.000 0.469 172 L N 1.476 122.663 121.223 -0.061 0.000 2.141 172 L HA 0.006 4.346 4.340 -0.000 0.000 0.209 172 L C 2.252 179.116 176.870 -0.010 0.000 1.094 172 L CA 1.993 56.793 54.840 -0.067 0.000 0.763 172 L CB -1.236 40.668 42.059 -0.259 0.000 0.908 172 L HN 0.255 nan 8.230 nan 0.000 0.437 173 T N -0.946 113.559 114.554 -0.082 0.000 2.915 173 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 173 T C 1.761 176.394 174.700 -0.110 0.000 1.071 173 T CA 1.366 63.352 62.100 -0.190 0.000 1.132 173 T CB -0.098 68.556 68.868 -0.356 0.000 0.878 173 T HN 0.501 nan 8.240 nan 0.000 0.479 174 Q N 0.492 120.273 119.800 -0.032 0.000 2.096 174 Q HA 0.152 4.492 4.340 -0.000 0.000 0.197 174 Q C 2.816 178.865 176.000 0.082 0.000 0.964 174 Q CA 1.099 56.910 55.803 0.013 0.000 0.838 174 Q CB -0.234 28.520 28.738 0.026 0.000 0.906 174 Q HN 0.542 nan 8.270 nan 0.000 0.444 175 A N 1.231 124.123 122.820 0.119 0.000 1.855 175 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 175 A C 2.095 179.892 177.584 0.355 0.000 1.191 175 A CA 1.036 53.199 52.037 0.210 0.000 0.613 175 A CB -0.755 18.363 19.000 0.197 0.000 0.829 175 A HN 0.259 nan 8.150 nan 0.000 0.442 176 L N -0.620 120.791 121.223 0.313 0.000 2.131 176 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 176 L C 2.912 180.049 176.870 0.446 0.000 1.092 176 L CA 0.872 55.960 54.840 0.413 0.000 0.759 176 L CB -0.479 41.840 42.059 0.432 0.000 0.903 176 L HN 0.446 nan 8.230 nan 0.000 0.435 177 A N -0.208 122.794 122.820 0.303 0.000 2.178 177 A HA -0.178 4.141 4.320 -0.000 0.000 0.218 177 A C 2.162 179.834 177.584 0.147 0.000 1.157 177 A CA 1.298 53.461 52.037 0.211 0.000 0.689 177 A CB -0.318 18.730 19.000 0.080 0.000 0.787 177 A HN 0.377 nan 8.150 nan 0.000 0.465 178 K N -1.602 118.879 120.400 0.134 0.000 2.361 178 K HA 0.178 4.498 4.320 -0.000 0.000 0.196 178 K C -0.602 175.854 176.600 -0.241 0.000 1.039 178 K CA 0.048 56.283 56.287 -0.087 0.000 1.001 178 K CB 0.138 32.509 32.500 -0.216 0.000 0.795 178 K HN 0.472 nan 8.250 nan 0.000 0.495 179 F N 1.277 121.265 119.950 0.062 0.000 2.408 179 F HA 0.199 4.725 4.527 -0.000 0.000 0.325 179 F C 0.631 176.453 175.800 0.035 0.000 1.082 179 F CA -1.182 56.843 58.000 0.042 0.000 1.032 179 F CB 0.607 39.628 39.000 0.036 0.000 1.259 179 F HN -0.189 nan 8.300 nan 0.000 0.503 180 D N -0.210 120.308 120.400 0.196 0.000 2.283 180 D HA 0.370 5.009 4.640 -0.000 0.000 0.248 180 D C 1.060 177.396 176.300 0.059 0.000 1.072 180 D CA 0.624 54.684 54.000 0.100 0.000 0.929 180 D CB 1.262 42.100 40.800 0.063 0.000 1.182 180 D HN 0.753 nan 8.370 nan 0.000 0.433 181 G N 1.480 110.296 108.800 0.027 0.000 2.186 181 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.266 181 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.266 181 G C 0.459 175.306 174.900 -0.089 0.000 0.982 181 G CA 0.022 45.107 45.100 -0.026 0.000 0.670 181 G HN 0.504 nan 8.290 nan 0.000 0.533 182 N N 0.248 118.903 118.700 -0.075 0.000 2.415 182 N HA 0.426 5.166 4.740 -0.000 0.000 0.248 182 N C 0.600 175.925 175.510 -0.309 0.000 1.271 182 N CA 0.411 53.313 53.050 -0.246 0.000 0.913 182 N CB 0.336 38.673 38.487 -0.250 0.000 1.129 182 N HN 0.474 nan 8.380 nan 0.000 0.444 183 R N 0.634 120.803 120.500 -0.552 0.000 2.574 183 R HA 0.414 4.754 4.340 -0.000 0.000 0.288 183 R C -1.077 174.775 176.300 -0.747 0.000 1.004 183 R CA -0.565 55.270 56.100 -0.441 0.000 0.895 183 R CB 1.191 31.315 30.300 -0.293 0.000 1.191 183 R HN 0.376 nan 8.270 nan 0.000 0.444 184 F N 1.724 121.449 119.950 -0.375 0.000 2.492 184 F HA 0.451 4.978 4.527 -0.000 0.000 0.327 184 F C -0.383 174.904 175.800 -0.855 0.000 1.079 184 F CA -0.754 56.917 58.000 -0.549 0.000 0.967 184 F CB 1.201 39.829 39.000 -0.621 0.000 1.169 184 F HN 0.320 nan 8.300 nan 0.000 0.472 185 Y N 2.230 122.451 120.300 -0.132 0.000 2.328 185 Y HA 0.480 5.030 4.550 -0.000 0.000 0.333 185 Y C -1.044 174.840 175.900 -0.026 0.000 0.958 185 Y CA -1.040 57.057 58.100 -0.004 0.000 1.167 185 Y CB 0.807 39.312 38.460 0.076 0.000 1.151 185 Y HN 0.297 nan 8.280 nan 0.000 0.470 186 F N 4.603 124.776 119.950 0.371 0.000 2.361 186 F HA 0.515 5.042 4.527 -0.000 0.000 0.364 186 F C -0.350 175.566 175.800 0.193 0.000 1.120 186 F CA -1.599 56.525 58.000 0.207 0.000 1.102 186 F CB 0.611 39.662 39.000 0.086 0.000 1.183 186 F HN 0.264 nan 8.300 nan 0.000 0.476 187 I N 3.560 124.326 120.570 0.326 0.000 2.382 187 I HA 0.726 4.895 4.170 -0.000 0.000 0.285 187 I C -0.295 175.786 176.117 -0.061 0.000 1.007 187 I CA -0.225 61.200 61.300 0.209 0.000 1.142 187 I CB 1.231 39.397 38.000 0.277 0.000 1.289 187 I HN 0.672 nan 8.210 nan 0.000 0.453 188 A N 6.637 129.330 122.820 -0.211 0.000 2.604 188 A HA 0.864 5.184 4.320 -0.000 0.000 0.295 188 A C -2.996 174.311 177.584 -0.462 0.000 1.067 188 A CA -1.387 50.349 52.037 -0.501 0.000 0.683 188 A CB 1.224 20.076 19.000 -0.245 0.000 1.281 188 A HN 0.362 nan 8.150 nan 0.000 0.407 189 P HA 0.218 nan 4.420 nan 0.000 0.271 189 P C -0.042 177.211 177.300 -0.079 0.000 1.218 189 P CA -0.100 62.902 63.100 -0.164 0.000 0.780 189 P CB 0.621 32.280 31.700 -0.067 0.000 0.901 190 D N 1.961 122.360 120.400 -0.002 0.000 2.149 190 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 190 D C 1.800 178.089 176.300 -0.018 0.000 1.001 190 D CA 1.948 55.946 54.000 -0.003 0.000 0.849 190 D CB -0.530 40.285 40.800 0.025 0.000 0.939 190 D HN 0.414 nan 8.370 nan 0.000 0.449 191 A N 0.012 122.833 122.820 0.002 0.000 2.125 191 A HA -0.049 4.270 4.320 -0.000 0.000 0.219 191 A C 1.869 179.441 177.584 -0.021 0.000 1.156 191 A CA 0.697 52.741 52.037 0.011 0.000 0.671 191 A CB -0.244 18.787 19.000 0.052 0.000 0.794 191 A HN 0.250 nan 8.150 nan 0.000 0.459 192 L N -0.391 120.797 121.223 -0.058 0.000 3.141 192 L HA 0.358 4.698 4.340 -0.000 0.000 0.267 192 L C 0.734 177.506 176.870 -0.162 0.000 1.281 192 L CA -0.521 54.255 54.840 -0.107 0.000 1.037 192 L CB 0.234 42.257 42.059 -0.060 0.000 1.407 192 L HN 0.313 nan 8.230 nan 0.000 0.566 193 A N 0.529 123.256 122.820 -0.155 0.000 2.406 193 A HA 0.306 4.626 4.320 -0.000 0.000 0.243 193 A C 0.160 177.591 177.584 -0.255 0.000 1.082 193 A CA -0.345 51.589 52.037 -0.171 0.000 0.786 193 A CB 0.281 19.209 19.000 -0.120 0.000 1.029 193 A HN 0.312 nan 8.150 nan 0.000 0.495 194 M N 2.242 121.642 119.600 -0.334 0.000 2.252 194 M HA 0.267 4.747 4.480 -0.000 0.000 0.348 194 M C -2.175 173.820 176.300 -0.508 0.000 1.334 194 M CA -1.272 53.719 55.300 -0.515 0.000 1.071 194 M CB -0.211 31.859 32.600 -0.884 0.000 1.763 194 M HN 0.361 nan 8.290 nan 0.000 0.452 195 P HA 0.007 nan 4.420 nan 0.000 0.269 195 P C -0.148 176.816 177.300 -0.560 0.000 1.217 195 P CA 0.017 62.777 63.100 -0.566 0.000 0.783 195 P CB 0.525 31.711 31.700 -0.856 0.000 0.898 196 E N 1.523 121.526 120.200 -0.329 0.000 2.106 196 E HA -0.216 4.133 4.350 -0.000 0.000 0.192 196 E C 1.647 178.120 176.600 -0.212 0.000 0.984 196 E CA 1.528 57.795 56.400 -0.222 0.000 0.806 196 E CB -0.962 28.690 29.700 -0.080 0.000 0.750 196 E HN 0.609 nan 8.360 nan 0.000 0.458 197 Y N -0.779 119.398 120.300 -0.205 0.000 2.384 197 Y HA -0.050 4.500 4.550 -0.000 0.000 0.289 197 Y C 1.844 177.612 175.900 -0.221 0.000 1.152 197 Y CA 1.008 58.998 58.100 -0.183 0.000 1.258 197 Y CB -0.553 37.808 38.460 -0.166 0.000 0.979 197 Y HN 0.035 nan 8.280 nan 0.000 0.549 198 I N 0.121 120.303 120.570 -0.647 0.000 2.339 198 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 198 I C 2.270 178.110 176.117 -0.461 0.000 1.096 198 I CA 0.842 61.803 61.300 -0.564 0.000 1.408 198 I CB -0.253 37.273 38.000 -0.791 0.000 1.092 198 I HN 0.252 nan 8.210 nan 0.000 0.423 199 L N 0.291 121.182 121.223 -0.554 0.000 2.012 199 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 199 L C 2.205 178.985 176.870 -0.150 0.000 1.073 199 L CA 1.328 55.822 54.840 -0.578 0.000 0.748 199 L CB -0.935 40.778 42.059 -0.577 0.000 0.891 199 L HN 0.226 nan 8.230 nan 0.000 0.431 200 D N -0.038 120.310 120.400 -0.086 0.000 2.116 200 D HA -0.252 4.388 4.640 -0.000 0.000 0.193 200 D C 2.158 178.471 176.300 0.022 0.000 0.998 200 D CA 1.543 55.552 54.000 0.015 0.000 0.836 200 D CB -0.208 40.601 40.800 0.015 0.000 0.951 200 D HN 0.256 nan 8.370 nan 0.000 0.449 201 M N 0.391 119.978 119.600 -0.022 0.000 2.175 201 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 201 M C 2.061 178.368 176.300 0.011 0.000 1.063 201 M CA 1.047 56.344 55.300 -0.005 0.000 1.119 201 M CB -0.258 32.329 32.600 -0.021 0.000 1.377 201 M HN 0.005 nan 8.290 nan 0.000 0.415 202 L N 0.026 121.234 121.223 -0.026 0.000 2.017 202 L HA -0.254 4.085 4.340 -0.000 0.000 0.208 202 L C 2.156 179.155 176.870 0.214 0.000 1.073 202 L CA 1.385 56.264 54.840 0.064 0.000 0.745 202 L CB -1.110 40.916 42.059 -0.056 0.000 0.894 202 L HN 0.281 nan 8.230 nan 0.000 0.432 203 D N -0.192 120.371 120.400 0.271 0.000 2.144 203 D HA -0.209 4.430 4.640 -0.000 0.000 0.200 203 D C 2.031 178.412 176.300 0.134 0.000 0.978 203 D CA 1.121 55.272 54.000 0.252 0.000 0.833 203 D CB 0.044 41.006 40.800 0.271 0.000 0.961 203 D HN 0.416 nan 8.370 nan 0.000 0.470 204 E N 0.890 121.149 120.200 0.099 0.000 2.204 204 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 204 E C 1.218 177.853 176.600 0.058 0.000 0.989 204 E CA 0.792 57.231 56.400 0.064 0.000 0.824 204 E CB 0.201 29.928 29.700 0.046 0.000 0.756 204 E HN 0.120 nan 8.360 nan 0.000 0.477 205 K N -1.107 119.335 120.400 0.070 0.000 2.404 205 K HA 0.138 4.457 4.320 -0.000 0.000 0.194 205 K C 0.846 177.489 176.600 0.071 0.000 1.023 205 K CA 0.443 56.768 56.287 0.062 0.000 1.094 205 K CB 0.885 33.422 32.500 0.062 0.000 0.841 205 K HN 0.259 nan 8.250 nan 0.000 0.523 206 G N 1.924 110.774 108.800 0.084 0.000 2.157 206 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 206 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 206 G C 0.108 175.066 174.900 0.096 0.000 0.979 206 G CA -0.264 44.880 45.100 0.074 0.000 0.650 206 G HN 0.233 nan 8.290 nan 0.000 0.529 207 I N 1.778 122.441 120.570 0.154 0.000 2.416 207 I HA 0.503 4.672 4.170 -0.000 0.000 0.288 207 I C 1.140 177.417 176.117 0.266 0.000 1.051 207 I CA -0.144 61.281 61.300 0.209 0.000 1.375 207 I CB 1.300 39.468 38.000 0.279 0.000 1.407 207 I HN 0.299 nan 8.210 nan 0.000 0.516 208 A N 8.897 131.809 122.820 0.153 0.000 2.425 208 A HA 0.478 4.798 4.320 -0.000 0.000 0.249 208 A C -0.505 177.196 177.584 0.195 0.000 1.084 208 A CA -0.148 51.926 52.037 0.061 0.000 0.781 208 A CB 0.304 19.283 19.000 -0.034 0.000 1.019 208 A HN 0.894 nan 8.150 nan 0.000 0.490 209 W N -0.214 121.050 121.300 -0.061 0.000 3.025 209 W HA 0.669 5.328 4.660 -0.000 0.000 0.343 209 W C -1.085 175.347 176.519 -0.144 0.000 1.246 209 W CA -0.321 56.927 57.345 -0.161 0.000 1.178 209 W CB 0.812 30.226 29.460 -0.076 0.000 1.463 209 W HN 1.375 nan 8.180 nan 0.000 0.578 210 S N 0.377 116.186 115.700 0.181 0.000 2.586 210 S HA 0.428 4.898 4.470 -0.000 0.000 0.296 210 S C -1.148 173.534 174.600 0.137 0.000 1.120 210 S CA -0.940 57.299 58.200 0.065 0.000 0.927 210 S CB 0.551 63.695 63.200 -0.092 0.000 1.114 210 S HN 0.574 nan 8.310 nan 0.000 0.453 211 L N 4.066 125.383 121.223 0.158 0.000 2.452 211 L HA 0.524 4.864 4.340 -0.000 0.000 0.267 211 L C 0.418 177.206 176.870 -0.137 0.000 1.188 211 L CA -0.166 54.771 54.840 0.161 0.000 0.821 211 L CB 0.146 42.315 42.059 0.184 0.000 1.102 211 L HN 0.717 nan 8.230 nan 0.000 0.470 212 H N 0.182 119.380 119.070 0.214 0.000 3.012 212 H HA 0.196 4.752 4.556 -0.000 0.000 0.367 212 H C -0.068 175.371 175.328 0.186 0.000 1.211 212 H CA -0.579 55.575 56.048 0.176 0.000 1.139 212 H CB 2.287 32.154 29.762 0.174 0.000 1.838 212 H HN 0.519 nan 8.280 nan 0.000 0.550 213 S N 0.735 116.607 115.700 0.287 0.000 2.501 213 S HA 0.029 4.499 4.470 -0.000 0.000 0.220 213 S C 0.493 175.244 174.600 0.251 0.000 0.997 213 S CA 0.491 58.840 58.200 0.248 0.000 0.919 213 S CB 0.223 63.517 63.200 0.156 0.000 0.778 213 S HN 0.664 nan 8.310 nan 0.000 0.523 214 S N -0.605 115.218 115.700 0.205 0.000 2.543 214 S HA 0.460 4.930 4.470 -0.000 0.000 0.274 214 S C 0.530 175.176 174.600 0.076 0.000 1.149 214 S CA -0.878 57.390 58.200 0.114 0.000 0.866 214 S CB 0.250 63.452 63.200 0.004 0.000 1.111 214 S HN 0.078 nan 8.310 nan 0.000 0.457 215 I N 1.353 121.959 120.570 0.060 0.000 2.185 215 I HA -0.250 3.920 4.170 -0.000 0.000 0.246 215 I C 2.829 178.896 176.117 -0.083 0.000 1.088 215 I CA 2.133 63.430 61.300 -0.005 0.000 1.347 215 I CB -0.561 37.446 38.000 0.012 0.000 1.041 215 I HN 0.999 nan 8.210 nan 0.000 0.415 216 E N 1.815 121.979 120.200 -0.061 0.000 2.136 216 E HA -0.323 4.027 4.350 -0.000 0.000 0.202 216 E C 1.926 178.459 176.600 -0.111 0.000 1.019 216 E CA 2.168 58.523 56.400 -0.075 0.000 0.819 216 E CB -0.127 29.542 29.700 -0.050 0.000 0.739 216 E HN 0.598 nan 8.360 nan 0.000 0.458 217 E N -0.600 119.531 120.200 -0.116 0.000 2.153 217 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 217 E C 1.974 178.381 176.600 -0.322 0.000 0.988 217 E CA 1.378 57.684 56.400 -0.156 0.000 0.811 217 E CB 0.280 29.927 29.700 -0.087 0.000 0.746 217 E HN 0.201 nan 8.360 nan 0.000 0.466 218 V N 0.188 119.843 119.914 -0.432 0.000 3.565 218 V HA -0.051 4.069 4.120 -0.000 0.000 0.260 218 V C 1.781 177.602 176.094 -0.456 0.000 1.231 218 V CA 0.337 62.250 62.300 -0.645 0.000 1.100 218 V CB 0.061 31.362 31.823 -0.871 0.000 0.807 218 V HN 0.225 nan 8.190 nan 0.000 0.454 219 M N 2.045 121.474 119.600 -0.286 0.000 2.153 219 M HA -0.250 4.230 4.480 -0.000 0.000 0.253 219 M C 1.832 177.999 176.300 -0.221 0.000 1.081 219 M CA 2.436 57.606 55.300 -0.216 0.000 1.076 219 M CB -0.497 32.016 32.600 -0.144 0.000 1.350 219 M HN 0.322 nan 8.290 nan 0.000 0.401 220 A N -1.635 121.049 122.820 -0.226 0.000 2.178 220 A HA 0.037 4.357 4.320 -0.000 0.000 0.211 220 A C 1.823 179.268 177.584 -0.233 0.000 1.157 220 A CA 0.923 52.841 52.037 -0.197 0.000 0.780 220 A CB -0.318 18.589 19.000 -0.154 0.000 0.828 220 A HN 0.524 nan 8.150 nan 0.000 0.476 221 E N -0.745 119.254 120.200 -0.335 0.000 2.290 221 E HA 0.088 4.438 4.350 -0.000 0.000 0.199 221 E C 0.774 177.142 176.600 -0.386 0.000 0.912 221 E CA 0.155 56.293 56.400 -0.437 0.000 0.924 221 E CB -0.622 28.706 29.700 -0.621 0.000 0.901 221 E HN 0.254 nan 8.360 nan 0.000 0.487 222 V N 2.705 122.429 119.914 -0.316 0.000 2.694 222 V HA -0.117 4.003 4.120 -0.000 0.000 0.306 222 V C 0.186 176.249 176.094 -0.051 0.000 1.054 222 V CA 0.928 63.159 62.300 -0.115 0.000 1.161 222 V CB 0.702 32.426 31.823 -0.164 0.000 0.916 222 V HN 0.033 nan 8.190 nan 0.000 0.490 223 D N 4.790 125.212 120.400 0.036 0.000 2.394 223 D HA 0.300 4.940 4.640 -0.000 0.000 0.226 223 D C -0.172 176.121 176.300 -0.012 0.000 0.990 223 D CA 0.405 54.406 54.000 0.001 0.000 0.902 223 D CB 0.339 41.149 40.800 0.016 0.000 1.038 223 D HN 0.406 nan 8.370 nan 0.000 0.499 224 I N 1.609 122.196 120.570 0.028 0.000 2.447 224 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 224 I C -1.199 174.980 176.117 0.104 0.000 1.023 224 I CA -0.850 60.485 61.300 0.058 0.000 1.083 224 I CB 1.972 40.022 38.000 0.083 0.000 1.245 224 I HN -0.088 nan 8.210 nan 0.000 0.434 225 L N 8.490 129.770 121.223 0.094 0.000 2.297 225 L HA 0.375 4.715 4.340 -0.000 0.000 0.277 225 L C -1.180 175.768 176.870 0.131 0.000 1.040 225 L CA -0.391 54.515 54.840 0.110 0.000 0.867 225 L CB 0.509 42.602 42.059 0.056 0.000 1.244 225 L HN 0.383 nan 8.230 nan 0.000 0.433 226 Y N 5.650 126.004 120.300 0.089 0.000 2.504 226 Y HA 0.427 4.977 4.550 -0.000 0.000 0.351 226 Y C 0.046 175.956 175.900 0.017 0.000 0.988 226 Y CA 0.016 58.157 58.100 0.068 0.000 1.239 226 Y CB 0.440 38.957 38.460 0.094 0.000 1.128 226 Y HN 0.544 nan 8.280 nan 0.000 0.525 227 M N 4.483 123.929 119.600 -0.256 0.000 2.478 227 M HA 0.408 4.887 4.480 -0.000 0.000 0.327 227 M C 0.048 176.033 176.300 -0.524 0.000 1.187 227 M CA -0.547 54.611 55.300 -0.237 0.000 1.022 227 M CB 1.919 34.427 32.600 -0.154 0.000 1.629 227 M HN 0.650 nan 8.290 nan 0.000 0.461 228 T N -0.857 113.502 114.554 -0.324 0.000 2.887 228 T HA 0.570 4.920 4.350 -0.000 0.000 0.292 228 T C -0.836 173.808 174.700 -0.093 0.000 1.087 228 T CA -1.110 60.809 62.100 -0.301 0.000 1.009 228 T CB 2.205 71.039 68.868 -0.057 0.000 1.203 228 T HN 0.768 nan 8.240 nan 0.000 0.518 229 R N 1.367 121.899 120.500 0.054 0.000 2.229 229 R HA 0.583 4.923 4.340 -0.000 0.000 0.332 229 R C -1.109 175.280 176.300 0.149 0.000 0.989 229 R CA -0.615 55.586 56.100 0.167 0.000 0.842 229 R CB 0.839 31.273 30.300 0.223 0.000 1.119 229 R HN 0.575 nan 8.270 nan 0.000 0.456 230 V N 5.959 125.980 119.914 0.178 0.000 2.439 230 V HA 0.036 4.156 4.120 -0.000 0.000 0.271 230 V C -0.020 176.248 176.094 0.290 0.000 1.040 230 V CA -0.040 62.390 62.300 0.217 0.000 1.002 230 V CB 1.173 33.127 31.823 0.218 0.000 1.000 230 V HN 0.801 nan 8.190 nan 0.000 0.477 231 Q N 4.274 124.185 119.800 0.186 0.000 2.288 231 Q HA 0.180 4.520 4.340 -0.000 0.000 0.258 231 Q C 1.174 177.187 176.000 0.022 0.000 0.957 231 Q CA -0.190 55.664 55.803 0.085 0.000 0.919 231 Q CB 0.953 29.713 28.738 0.036 0.000 1.185 231 Q HN 0.562 nan 8.270 nan 0.000 0.408 232 K N 2.394 122.622 120.400 -0.287 0.000 2.360 232 K HA -0.216 4.104 4.320 -0.000 0.000 0.201 232 K C 0.306 176.768 176.600 -0.229 0.000 1.046 232 K CA 1.310 57.191 56.287 -0.676 0.000 0.940 232 K CB 0.409 32.175 32.500 -1.223 0.000 0.748 232 K HN 0.546 nan 8.250 nan 0.000 0.465 233 E N -0.087 120.034 120.200 -0.131 0.000 2.427 233 E HA -0.025 4.325 4.350 -0.000 0.000 0.196 233 E C 1.216 177.793 176.600 -0.039 0.000 1.028 233 E CA 0.372 56.727 56.400 -0.075 0.000 0.864 233 E CB 0.172 29.832 29.700 -0.068 0.000 0.813 233 E HN 0.041 nan 8.360 nan 0.000 0.514 234 R N 0.158 120.656 120.500 -0.005 0.000 2.335 234 R HA 0.268 4.608 4.340 -0.000 0.000 0.223 234 R C 0.036 176.385 176.300 0.081 0.000 0.940 234 R CA 0.202 56.311 56.100 0.015 0.000 1.086 234 R CB -0.257 30.082 30.300 0.065 0.000 1.073 234 R HN 0.195 nan 8.270 nan 0.000 0.504 235 L N -1.900 119.368 121.223 0.074 0.000 2.630 235 L HA 0.300 4.640 4.340 -0.000 0.000 0.249 235 L C -0.972 175.940 176.870 0.071 0.000 1.130 235 L CA -1.152 53.753 54.840 0.107 0.000 0.987 235 L CB 1.396 43.576 42.059 0.201 0.000 1.575 235 L HN -0.173 nan 8.230 nan 0.000 0.386 236 D N -0.237 120.219 120.400 0.093 0.000 2.233 236 D HA 0.324 4.963 4.640 -0.000 0.000 0.240 236 D C -2.016 174.342 176.300 0.096 0.000 1.074 236 D CA -1.701 52.341 54.000 0.070 0.000 0.838 236 D CB 2.067 42.907 40.800 0.066 0.000 1.124 236 D HN 0.051 nan 8.370 nan 0.000 0.475 237 P HA -0.245 nan 4.420 nan 0.000 0.219 237 P C 1.031 178.407 177.300 0.127 0.000 1.158 237 P CA 1.384 64.524 63.100 0.066 0.000 0.895 237 P CB 0.198 31.913 31.700 0.026 0.000 0.792 238 S N -0.967 114.790 115.700 0.094 0.000 2.356 238 S HA -0.204 4.265 4.470 -0.000 0.000 0.223 238 S C 1.952 176.617 174.600 0.108 0.000 1.032 238 S CA 1.298 59.551 58.200 0.089 0.000 1.005 238 S CB -0.853 62.384 63.200 0.061 0.000 0.867 238 S HN 0.354 nan 8.310 nan 0.000 0.449 239 E N 0.034 120.302 120.200 0.114 0.000 2.058 239 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 239 E C 1.938 178.626 176.600 0.146 0.000 0.997 239 E CA 1.248 57.716 56.400 0.114 0.000 0.801 239 E CB -0.270 29.497 29.700 0.112 0.000 0.746 239 E HN 0.643 nan 8.360 nan 0.000 0.450 240 Y N 0.695 121.030 120.300 0.058 0.000 2.128 240 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 240 Y C 2.108 178.048 175.900 0.067 0.000 1.154 240 Y CA 2.026 60.167 58.100 0.068 0.000 1.149 240 Y CB -0.494 38.001 38.460 0.058 0.000 0.976 240 Y HN 0.134 nan 8.280 nan 0.000 0.505 241 A N 0.255 123.210 122.820 0.224 0.000 2.070 241 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 241 A C 1.986 179.579 177.584 0.014 0.000 1.159 241 A CA 1.706 53.812 52.037 0.114 0.000 0.656 241 A CB -0.633 18.454 19.000 0.145 0.000 0.800 241 A HN 0.639 nan 8.150 nan 0.000 0.453 242 N N -0.052 118.658 118.700 0.018 0.000 2.251 242 N HA -0.090 4.650 4.740 -0.000 0.000 0.181 242 N C 1.726 177.222 175.510 -0.025 0.000 1.019 242 N CA 1.877 54.929 53.050 0.004 0.000 0.862 242 N CB -0.058 38.445 38.487 0.027 0.000 0.992 242 N HN 0.493 nan 8.380 nan 0.000 0.429 243 V N -0.840 119.059 119.914 -0.026 0.000 3.406 243 V HA 0.107 4.227 4.120 -0.000 0.000 0.263 243 V C 2.211 178.262 176.094 -0.071 0.000 1.172 243 V CA 0.526 62.831 62.300 0.008 0.000 1.140 243 V CB -0.387 31.520 31.823 0.141 0.000 0.784 243 V HN 0.043 nan 8.190 nan 0.000 0.467 244 K N 1.985 122.263 120.400 -0.203 0.000 1.988 244 K HA -0.239 4.080 4.320 -0.000 0.000 0.221 244 K C 2.086 178.586 176.600 -0.166 0.000 1.053 244 K CA 2.534 58.662 56.287 -0.265 0.000 0.959 244 K CB -0.736 31.608 32.500 -0.260 0.000 0.728 244 K HN 0.529 nan 8.250 nan 0.000 0.447 245 A N 0.493 123.222 122.820 -0.151 0.000 2.285 245 A HA -0.201 4.119 4.320 -0.000 0.000 0.214 245 A C 1.693 179.114 177.584 -0.271 0.000 1.188 245 A CA 1.565 53.508 52.037 -0.155 0.000 0.707 245 A CB -0.390 18.544 19.000 -0.109 0.000 0.771 245 A HN 0.576 nan 8.150 nan 0.000 0.488 246 Q N -2.158 117.349 119.800 -0.488 0.000 2.384 246 Q HA 0.199 4.539 4.340 -0.000 0.000 0.207 246 Q C -0.894 174.272 176.000 -1.389 0.000 0.904 246 Q CA 0.239 55.465 55.803 -0.962 0.000 0.933 246 Q CB 0.452 28.439 28.738 -1.251 0.000 1.077 246 Q HN 0.675 nan 8.270 nan 0.000 0.522 247 F N 0.008 119.940 119.950 -0.029 0.000 2.708 247 F HA 0.393 4.920 4.527 -0.000 0.000 0.344 247 F C -0.858 174.935 175.800 -0.012 0.000 1.447 247 F CA -0.797 57.196 58.000 -0.012 0.000 1.140 247 F CB 0.989 39.984 39.000 -0.008 0.000 1.657 247 F HN -0.363 nan 8.300 nan 0.000 0.598 248 V N 2.361 122.297 119.914 0.036 0.000 2.777 248 V HA 0.435 4.555 4.120 -0.000 0.000 0.306 248 V C -1.273 174.832 176.094 0.019 0.000 1.112 248 V CA -0.735 61.585 62.300 0.034 0.000 0.917 248 V CB 2.997 34.821 31.823 0.001 0.000 1.018 248 V HN 0.298 nan 8.190 nan 0.000 0.426 249 L N 5.824 127.068 121.223 0.035 0.000 2.287 249 L HA 0.662 5.002 4.340 -0.000 0.000 0.287 249 L C 0.027 176.919 176.870 0.037 0.000 1.022 249 L CA 0.182 55.043 54.840 0.035 0.000 0.814 249 L CB 1.087 43.178 42.059 0.053 0.000 1.217 249 L HN 0.601 nan 8.230 nan 0.000 0.420 250 R N 3.192 123.708 120.500 0.026 0.000 2.598 250 R HA 0.569 4.909 4.340 -0.000 0.000 0.279 250 R C 0.971 177.297 176.300 0.044 0.000 0.984 250 R CA -0.010 56.106 56.100 0.027 0.000 0.999 250 R CB 1.621 31.922 30.300 0.001 0.000 1.114 250 R HN 0.849 nan 8.270 nan 0.000 0.493 251 A N 1.211 124.066 122.820 0.058 0.000 2.076 251 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 251 A C 2.025 179.648 177.584 0.066 0.000 1.160 251 A CA 1.989 54.079 52.037 0.089 0.000 0.653 251 A CB -0.504 18.553 19.000 0.095 0.000 0.801 251 A HN 0.839 nan 8.150 nan 0.000 0.455 252 S N 0.514 116.203 115.700 -0.019 0.000 2.368 252 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 252 S C 1.442 176.009 174.600 -0.055 0.000 1.029 252 S CA 1.359 59.479 58.200 -0.133 0.000 0.988 252 S CB -0.572 62.544 63.200 -0.139 0.000 0.838 252 S HN 0.519 nan 8.310 nan 0.000 0.462 253 D N 2.262 122.658 120.400 -0.007 0.000 2.158 253 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 253 D C 1.827 178.151 176.300 0.041 0.000 0.995 253 D CA 1.088 55.092 54.000 0.006 0.000 0.846 253 D CB -0.576 40.224 40.800 -0.001 0.000 0.941 253 D HN 0.430 nan 8.370 nan 0.000 0.456 254 L N 0.336 121.608 121.223 0.083 0.000 2.549 254 L HA -0.169 4.171 4.340 -0.000 0.000 0.230 254 L C 2.055 179.003 176.870 0.130 0.000 1.162 254 L CA 0.414 55.303 54.840 0.080 0.000 0.834 254 L CB -0.467 41.687 42.059 0.159 0.000 0.947 254 L HN 0.054 nan 8.230 nan 0.000 0.452 255 H N 1.086 120.154 119.070 -0.002 0.000 2.321 255 H HA -0.152 4.404 4.556 -0.000 0.000 0.295 255 H C 1.493 176.809 175.328 -0.019 0.000 1.102 255 H CA 1.575 57.623 56.048 0.001 0.000 1.266 255 H CB -0.281 29.481 29.762 0.001 0.000 1.363 255 H HN 0.464 nan 8.280 nan 0.000 0.492 256 N N 0.574 119.292 118.700 0.030 0.000 3.052 256 N HA 0.260 5.000 4.740 -0.000 0.000 0.302 256 N C -0.728 174.732 175.510 -0.082 0.000 1.332 256 N CA 0.223 53.251 53.050 -0.036 0.000 1.129 256 N CB 0.178 38.644 38.487 -0.035 0.000 1.436 256 N HN 0.205 nan 8.380 nan 0.000 0.536 257 A N 0.745 123.503 122.820 -0.104 0.000 2.337 257 A HA 0.446 4.766 4.320 -0.000 0.000 0.329 257 A C 0.130 177.634 177.584 -0.133 0.000 1.146 257 A CA -0.812 51.120 52.037 -0.175 0.000 0.800 257 A CB 1.357 20.155 19.000 -0.337 0.000 1.220 257 A HN 0.311 nan 8.150 nan 0.000 0.472 258 K N 1.014 121.336 120.400 -0.131 0.000 2.518 258 K HA 0.166 4.486 4.320 -0.000 0.000 0.276 258 K C 1.430 178.027 176.600 -0.005 0.000 0.974 258 K CA 0.439 56.683 56.287 -0.072 0.000 0.986 258 K CB 0.563 33.018 32.500 -0.076 0.000 0.901 258 K HN 0.776 nan 8.250 nan 0.000 0.497 259 A N 3.390 126.221 122.820 0.019 0.000 1.892 259 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 259 A C 1.634 179.248 177.584 0.049 0.000 1.188 259 A CA 2.067 54.136 52.037 0.054 0.000 0.631 259 A CB -0.675 18.322 19.000 -0.006 0.000 0.822 259 A HN 0.988 nan 8.150 nan 0.000 0.447 260 N N -0.834 117.857 118.700 -0.015 0.000 2.571 260 N HA -0.060 4.679 4.740 -0.000 0.000 0.189 260 N C 0.685 176.159 175.510 -0.061 0.000 1.154 260 N CA 0.262 53.276 53.050 -0.061 0.000 0.907 260 N CB -0.250 38.193 38.487 -0.074 0.000 0.977 260 N HN 0.428 nan 8.380 nan 0.000 0.449 261 M N 1.802 121.393 119.600 -0.015 0.000 2.219 261 M HA 0.114 4.594 4.480 -0.000 0.000 0.353 261 M C -0.672 175.642 176.300 0.023 0.000 1.304 261 M CA 0.457 55.720 55.300 -0.062 0.000 1.115 261 M CB 0.673 33.139 32.600 -0.224 0.000 1.664 261 M HN -0.053 nan 8.290 nan 0.000 0.459 262 K N 4.012 124.391 120.400 -0.036 0.000 2.371 262 K HA 0.556 4.876 4.320 -0.000 0.000 0.251 262 K C -1.436 175.203 176.600 0.065 0.000 0.934 262 K CA -0.717 55.564 56.287 -0.010 0.000 0.798 262 K CB 2.274 34.666 32.500 -0.181 0.000 1.204 262 K HN 0.519 nan 8.250 nan 0.000 0.427 263 V N 4.274 124.281 119.914 0.154 0.000 2.370 263 V HA 0.411 4.531 4.120 -0.000 0.000 0.279 263 V C 0.103 176.339 176.094 0.236 0.000 1.029 263 V CA -0.756 61.655 62.300 0.184 0.000 0.870 263 V CB 0.901 32.879 31.823 0.257 0.000 0.984 263 V HN 0.474 nan 8.190 nan 0.000 0.451 264 L N 4.492 125.782 121.223 0.111 0.000 2.322 264 L HA 0.755 5.095 4.340 -0.000 0.000 0.269 264 L C -0.606 176.145 176.870 -0.198 0.000 1.012 264 L CA -0.741 54.105 54.840 0.009 0.000 0.815 264 L CB 1.986 44.003 42.059 -0.069 0.000 1.295 264 L HN 0.620 nan 8.230 nan 0.000 0.438 265 H N 1.546 120.448 119.070 -0.281 0.000 3.155 265 H HA 0.201 4.757 4.556 -0.000 0.000 0.328 265 H C -2.605 172.618 175.328 -0.175 0.000 1.059 265 H CA -1.241 54.623 56.048 -0.308 0.000 1.378 265 H CB 2.798 32.388 29.762 -0.287 0.000 1.998 265 H HN 0.189 nan 8.280 nan 0.000 0.480 266 P HA 0.033 nan 4.420 nan 0.000 0.223 266 P C -0.043 177.400 177.300 0.239 0.000 1.151 266 P CA 0.534 63.752 63.100 0.197 0.000 0.787 266 P CB 0.355 32.172 31.700 0.195 0.000 0.788 267 L N -4.407 117.038 121.223 0.371 0.000 0.584 267 L HA -0.126 4.214 4.340 -0.000 0.000 0.356 267 L C -2.382 174.551 176.870 0.105 0.000 0.992 267 L CA -0.989 53.866 54.840 0.026 0.000 1.223 267 L CB -1.595 40.478 42.059 0.022 0.000 0.009 267 L HN -0.062 nan 8.230 nan 0.000 0.091 268 P HA 0.217 nan 4.420 nan 0.000 0.271 268 P C -1.021 176.162 177.300 -0.196 0.000 1.216 268 P CA -0.290 62.782 63.100 -0.048 0.000 0.771 268 P CB 0.633 32.337 31.700 0.008 0.000 0.864 269 R N 1.960 122.230 120.500 -0.383 0.000 2.532 269 R HA 0.611 4.951 4.340 -0.000 0.000 0.272 269 R C -0.336 175.867 176.300 -0.162 0.000 1.032 269 R CA -0.755 55.053 56.100 -0.488 0.000 1.089 269 R CB 0.959 30.854 30.300 -0.676 0.000 1.098 269 R HN 0.312 nan 8.270 nan 0.000 0.526 270 V N -0.137 119.735 119.914 -0.070 0.000 4.138 270 V HA 0.080 4.200 4.120 -0.000 0.000 0.171 270 V C 0.105 176.209 176.094 0.018 0.000 1.315 270 V CA 0.620 62.916 62.300 -0.006 0.000 1.238 270 V CB 0.870 32.710 31.823 0.028 0.000 1.358 270 V HN 0.880 nan 8.190 nan 0.000 0.587 271 D N -0.390 120.044 120.400 0.058 0.000 2.470 271 D HA 0.057 4.697 4.640 -0.000 0.000 0.238 271 D C 1.979 178.314 176.300 0.058 0.000 1.054 271 D CA 0.842 54.882 54.000 0.068 0.000 0.896 271 D CB 0.137 41.006 40.800 0.115 0.000 1.118 271 D HN 0.722 nan 8.370 nan 0.000 0.497 272 E N 1.082 121.330 120.200 0.080 0.000 2.147 272 E HA -0.187 4.163 4.350 -0.000 0.000 0.199 272 E C 0.707 177.334 176.600 0.044 0.000 1.005 272 E CA 0.868 57.320 56.400 0.086 0.000 0.810 272 E CB -0.077 29.711 29.700 0.146 0.000 0.736 272 E HN 0.308 nan 8.360 nan 0.000 0.460 273 I N 1.729 122.289 120.570 -0.018 0.000 2.354 273 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 273 I C 0.005 176.107 176.117 -0.024 0.000 1.007 273 I CA -0.859 60.410 61.300 -0.052 0.000 1.167 273 I CB 1.620 39.480 38.000 -0.233 0.000 1.320 273 I HN 0.021 nan 8.210 nan 0.000 0.458 274 A N 4.071 126.905 122.820 0.023 0.000 2.462 274 A HA 0.217 4.536 4.320 -0.000 0.000 0.243 274 A C 1.524 179.151 177.584 0.071 0.000 1.076 274 A CA 0.064 52.126 52.037 0.040 0.000 0.773 274 A CB 0.152 19.177 19.000 0.041 0.000 1.010 274 A HN 0.888 nan 8.150 nan 0.000 0.493 275 T N -0.177 114.422 114.554 0.075 0.000 2.822 275 T HA -0.224 4.126 4.350 -0.000 0.000 0.270 275 T C 0.971 175.741 174.700 0.118 0.000 1.064 275 T CA 1.708 63.874 62.100 0.109 0.000 1.131 275 T CB -0.556 68.365 68.868 0.088 0.000 0.858 275 T HN 0.815 nan 8.240 nan 0.000 0.483 276 D N 1.402 121.857 120.400 0.091 0.000 2.312 276 D HA -0.042 4.598 4.640 -0.000 0.000 0.211 276 D C 1.854 178.220 176.300 0.110 0.000 0.964 276 D CA 0.255 54.306 54.000 0.086 0.000 0.877 276 D CB -0.835 40.001 40.800 0.060 0.000 0.924 276 D HN 0.417 nan 8.370 nan 0.000 0.515 277 V N 1.055 121.051 119.914 0.138 0.000 2.626 277 V HA -0.202 3.918 4.120 -0.000 0.000 0.252 277 V C 1.477 177.688 176.094 0.193 0.000 1.067 277 V CA 1.840 64.246 62.300 0.177 0.000 1.081 277 V CB -0.611 31.337 31.823 0.207 0.000 0.686 277 V HN 0.060 nan 8.190 nan 0.000 0.468 278 D N 0.073 120.599 120.400 0.210 0.000 2.178 278 D HA -0.146 4.493 4.640 -0.000 0.000 0.201 278 D C 2.122 178.480 176.300 0.095 0.000 0.980 278 D CA 0.925 55.030 54.000 0.174 0.000 0.842 278 D CB -0.195 40.755 40.800 0.250 0.000 0.948 278 D HN 0.272 nan 8.370 nan 0.000 0.472 279 K N -0.004 120.451 120.400 0.092 0.000 2.305 279 K HA 0.056 4.376 4.320 -0.000 0.000 0.199 279 K C 0.668 177.295 176.600 0.046 0.000 1.047 279 K CA 0.255 56.579 56.287 0.061 0.000 0.976 279 K CB -0.339 32.195 32.500 0.057 0.000 0.765 279 K HN 0.295 nan 8.250 nan 0.000 0.474 280 T N -0.359 114.231 114.554 0.060 0.000 2.913 280 T HA 0.146 4.496 4.350 -0.000 0.000 0.297 280 T C -1.771 172.910 174.700 -0.032 0.000 1.029 280 T CA -1.567 60.547 62.100 0.023 0.000 1.104 280 T CB 1.103 70.027 68.868 0.094 0.000 0.964 280 T HN -0.053 nan 8.240 nan 0.000 0.532 281 P HA 0.009 nan 4.420 nan 0.000 0.247 281 P C 0.663 177.857 177.300 -0.177 0.000 1.225 281 P CA 0.501 63.524 63.100 -0.130 0.000 0.768 281 P CB -0.060 31.529 31.700 -0.185 0.000 1.020 282 H N -0.079 119.037 119.070 0.078 0.000 2.547 282 H HA 0.249 4.805 4.556 -0.000 0.000 0.272 282 H C 1.027 176.426 175.328 0.118 0.000 0.971 282 H CA -0.032 56.048 56.048 0.053 0.000 1.245 282 H CB -0.237 29.548 29.762 0.039 0.000 1.440 282 H HN 0.103 nan 8.280 nan 0.000 0.540 283 A N 0.831 123.752 122.820 0.168 0.000 2.524 283 A HA -0.029 4.291 4.320 -0.000 0.000 0.250 283 A C 0.326 177.914 177.584 0.006 0.000 1.078 283 A CA 0.125 52.126 52.037 -0.059 0.000 0.761 283 A CB -0.301 18.525 19.000 -0.289 0.000 1.012 283 A HN 0.696 nan 8.150 nan 0.000 0.500 284 W N 3.276 124.340 121.300 -0.395 0.000 1.780 284 W HA 0.062 4.722 4.660 -0.000 0.000 0.256 284 W C 0.303 176.696 176.519 -0.210 0.000 0.844 284 W CA 0.015 57.217 57.345 -0.240 0.000 1.227 284 W CB 0.232 29.651 29.460 -0.069 0.000 1.006 284 W HN 1.090 nan 8.180 nan 0.000 0.493 285 Y N -1.301 118.946 120.300 -0.087 0.000 2.207 285 Y HA -0.191 4.359 4.550 -0.000 0.000 0.287 285 Y C 1.787 177.539 175.900 -0.245 0.000 1.156 285 Y CA 1.237 59.202 58.100 -0.224 0.000 1.182 285 Y CB -1.699 36.526 38.460 -0.391 0.000 0.979 285 Y HN -0.228 nan 8.280 nan 0.000 0.521 286 F N 0.418 120.311 119.950 -0.095 0.000 2.234 286 F HA -0.049 4.478 4.527 -0.000 0.000 0.296 286 F C 2.123 177.816 175.800 -0.178 0.000 1.089 286 F CA 0.729 58.672 58.000 -0.095 0.000 1.343 286 F CB -0.994 37.923 39.000 -0.137 0.000 1.040 286 F HN 0.038 nan 8.300 nan 0.000 0.498 287 Q N -0.071 119.580 119.800 -0.247 0.000 2.369 287 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 287 Q C 2.121 178.069 176.000 -0.087 0.000 0.963 287 Q CA 0.850 56.431 55.803 -0.370 0.000 0.894 287 Q CB -0.346 27.701 28.738 -1.152 0.000 0.965 287 Q HN 0.533 nan 8.270 nan 0.000 0.475 288 Q N -0.112 119.698 119.800 0.016 0.000 2.033 288 Q HA -0.046 4.294 4.340 -0.000 0.000 0.196 288 Q C 1.918 178.000 176.000 0.138 0.000 0.970 288 Q CA 1.052 56.950 55.803 0.158 0.000 0.828 288 Q CB -0.164 28.683 28.738 0.182 0.000 0.895 288 Q HN 0.382 nan 8.270 nan 0.000 0.440 289 A N 0.688 123.580 122.820 0.120 0.000 1.986 289 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 289 A C 2.191 179.811 177.584 0.060 0.000 1.171 289 A CA 1.810 53.910 52.037 0.105 0.000 0.640 289 A CB -1.269 17.820 19.000 0.147 0.000 0.811 289 A HN 0.623 nan 8.150 nan 0.000 0.451 290 G N -0.438 108.401 108.800 0.065 0.000 2.408 290 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 290 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 290 G C 1.358 176.301 174.900 0.073 0.000 1.150 290 G CA 0.954 46.079 45.100 0.041 0.000 0.776 290 G HN 0.711 nan 8.290 nan 0.000 0.542 291 N N 0.483 119.315 118.700 0.220 0.000 2.512 291 N HA 0.008 4.747 4.740 -0.000 0.000 0.183 291 N C 2.247 177.837 175.510 0.135 0.000 1.073 291 N CA 0.350 53.637 53.050 0.395 0.000 0.911 291 N CB -0.018 38.834 38.487 0.608 0.000 0.964 291 N HN 0.327 nan 8.380 nan 0.000 0.447 292 G N 1.362 110.174 108.800 0.021 0.000 2.432 292 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 292 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 292 G C 1.365 176.132 174.900 -0.221 0.000 1.135 292 G CA 0.341 45.394 45.100 -0.079 0.000 0.767 292 G HN 0.166 nan 8.290 nan 0.000 0.550 293 I N 0.361 120.731 120.570 -0.335 0.000 2.286 293 I HA -0.071 4.099 4.170 -0.000 0.000 0.248 293 I C 2.372 178.149 176.117 -0.567 0.000 1.115 293 I CA 0.928 61.922 61.300 -0.510 0.000 1.392 293 I CB -0.985 36.589 38.000 -0.711 0.000 1.065 293 I HN 0.116 nan 8.210 nan 0.000 0.418 294 F N 0.863 120.714 119.950 -0.166 0.000 2.219 294 F HA 0.080 4.607 4.527 -0.000 0.000 0.294 294 F C 2.608 178.216 175.800 -0.320 0.000 1.086 294 F CA 0.891 58.739 58.000 -0.254 0.000 1.330 294 F CB -1.316 37.467 39.000 -0.362 0.000 1.047 294 F HN -0.036 nan 8.300 nan 0.000 0.495 295 A N 0.332 123.024 122.820 -0.214 0.000 1.978 295 A HA -0.192 4.127 4.320 -0.000 0.000 0.220 295 A C 2.262 179.768 177.584 -0.130 0.000 1.170 295 A CA 1.638 53.561 52.037 -0.190 0.000 0.636 295 A CB -0.686 18.240 19.000 -0.122 0.000 0.810 295 A HN 0.334 nan 8.150 nan 0.000 0.448 296 R N -1.245 119.142 120.500 -0.188 0.000 2.119 296 R HA -0.018 4.322 4.340 -0.000 0.000 0.222 296 R C 2.384 178.637 176.300 -0.078 0.000 1.088 296 R CA 1.206 57.181 56.100 -0.209 0.000 0.984 296 R CB -0.171 29.846 30.300 -0.471 0.000 0.884 296 R HN 0.666 nan 8.270 nan 0.000 0.447 297 Q N -0.176 119.580 119.800 -0.073 0.000 2.083 297 Q HA -0.036 4.304 4.340 -0.000 0.000 0.198 297 Q C 2.117 178.128 176.000 0.018 0.000 0.969 297 Q CA 1.331 57.127 55.803 -0.011 0.000 0.838 297 Q CB 0.035 28.775 28.738 0.003 0.000 0.900 297 Q HN 0.338 nan 8.270 nan 0.000 0.436 298 A N 0.573 123.396 122.820 0.004 0.000 1.883 298 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 298 A C 1.964 179.571 177.584 0.039 0.000 1.186 298 A CA 1.182 53.229 52.037 0.018 0.000 0.624 298 A CB -0.700 18.294 19.000 -0.010 0.000 0.822 298 A HN 0.329 nan 8.150 nan 0.000 0.444 299 L N -0.206 121.041 121.223 0.040 0.000 1.994 299 L HA -0.120 4.219 4.340 -0.000 0.000 0.208 299 L C 2.472 179.390 176.870 0.081 0.000 1.071 299 L CA 1.650 56.531 54.840 0.068 0.000 0.745 299 L CB -0.569 41.543 42.059 0.088 0.000 0.892 299 L HN 0.423 nan 8.230 nan 0.000 0.431 300 L N -1.318 119.959 121.223 0.090 0.000 2.131 300 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 300 L C 2.541 179.456 176.870 0.075 0.000 1.092 300 L CA 1.100 55.994 54.840 0.090 0.000 0.759 300 L CB -0.859 41.257 42.059 0.094 0.000 0.903 300 L HN 0.341 nan 8.230 nan 0.000 0.435 301 A N 0.131 122.991 122.820 0.068 0.000 1.897 301 A HA -0.094 4.225 4.320 -0.000 0.000 0.215 301 A C 2.235 179.873 177.584 0.089 0.000 1.181 301 A CA 1.041 53.120 52.037 0.070 0.000 0.620 301 A CB -0.512 18.522 19.000 0.057 0.000 0.821 301 A HN 0.307 nan 8.150 nan 0.000 0.443 302 L N -0.576 120.699 121.223 0.086 0.000 2.017 302 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 302 L C 2.465 179.420 176.870 0.142 0.000 1.073 302 L CA 1.027 55.930 54.840 0.104 0.000 0.745 302 L CB -0.505 41.605 42.059 0.084 0.000 0.894 302 L HN 0.221 nan 8.230 nan 0.000 0.432 303 V N -0.062 119.907 119.914 0.090 0.000 2.594 303 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 303 V C 1.891 177.997 176.094 0.021 0.000 1.069 303 V CA 1.429 63.744 62.300 0.024 0.000 1.082 303 V CB -0.200 31.621 31.823 -0.003 0.000 0.680 303 V HN 0.380 nan 8.190 nan 0.000 0.469 304 L N -0.833 120.467 121.223 0.128 0.000 2.693 304 L HA 0.315 4.655 4.340 -0.000 0.000 0.235 304 L C -0.136 176.939 176.870 0.341 0.000 1.127 304 L CA 0.094 55.044 54.840 0.184 0.000 0.914 304 L CB 0.013 42.136 42.059 0.107 0.000 1.193 304 L HN 0.291 nan 8.230 nan 0.000 0.502 305 N N -0.214 118.682 118.700 0.326 0.000 2.448 305 N HA 0.238 4.978 4.740 -0.000 0.000 0.279 305 N C 0.600 176.053 175.510 -0.095 0.000 1.025 305 N CA -0.484 52.637 53.050 0.119 0.000 0.898 305 N CB 1.703 40.225 38.487 0.059 0.000 1.303 305 N HN -0.085 nan 8.380 nan 0.000 0.495 306 R N 1.204 121.348 120.500 -0.594 0.000 2.117 306 R HA -0.079 4.261 4.340 -0.000 0.000 0.243 306 R C -0.654 175.460 176.300 -0.310 0.000 1.143 306 R CA 1.453 57.026 56.100 -0.879 0.000 0.968 306 R CB 0.138 29.958 30.300 -0.799 0.000 0.863 306 R HN 0.614 nan 8.270 nan 0.000 0.444 307 D N -0.482 119.814 120.400 -0.173 0.000 2.857 307 D HA 0.274 4.914 4.640 -0.000 0.000 0.227 307 D C -1.086 175.194 176.300 -0.034 0.000 1.192 307 D CA -0.487 53.465 54.000 -0.080 0.000 0.857 307 D CB 2.220 42.977 40.800 -0.072 0.000 1.645 307 D HN 0.029 nan 8.370 nan 0.000 0.482 308 L N 1.188 122.406 121.223 -0.009 0.000 2.365 308 L HA 0.442 4.782 4.340 -0.000 0.000 0.273 308 L C -0.159 176.715 176.870 0.007 0.000 1.000 308 L CA -0.938 53.906 54.840 0.007 0.000 0.819 308 L CB 2.538 44.611 42.059 0.023 0.000 1.284 308 L HN 0.159 nan 8.230 nan 0.000 0.418 309 V N 4.682 124.601 119.914 0.008 0.000 2.592 309 V HA 0.244 4.364 4.120 -0.000 0.000 0.278 309 V C 0.545 176.646 176.094 0.013 0.000 1.087 309 V CA -0.224 62.081 62.300 0.008 0.000 1.282 309 V CB 0.401 32.227 31.823 0.004 0.000 1.543 309 V HN 0.533 nan 8.190 nan 0.000 0.606 310 L N 0.000 121.233 121.223 0.017 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.852 54.840 0.020 0.000 0.813 310 L CB 0.000 42.074 42.059 0.025 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502