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 1za2_1_C 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 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 51.970 52.037 -0.112 0.000 0.836 1 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 2 N N 1.166 119.858 118.700 -0.013 0.000 2.415 2 N HA 0.427 5.167 4.740 -0.000 0.000 0.248 2 N C -1.511 174.048 175.510 0.083 0.000 1.271 2 N CA -0.760 52.314 53.050 0.040 0.000 0.913 2 N CB 0.511 39.028 38.487 0.049 0.000 1.129 2 N HN 0.099 nan 8.380 nan 0.000 0.444 3 P HA -0.162 nan 4.420 nan 0.000 0.217 3 P C 0.566 177.913 177.300 0.077 0.000 1.151 3 P CA 1.375 64.514 63.100 0.065 0.000 0.849 3 P CB 0.118 31.849 31.700 0.052 0.000 0.787 4 L N -3.518 117.759 121.223 0.090 0.000 2.611 4 L HA 0.121 4.460 4.340 -0.000 0.000 0.229 4 L C 0.778 177.707 176.870 0.098 0.000 1.137 4 L CA -0.638 54.250 54.840 0.080 0.000 0.901 4 L CB -0.666 41.439 42.059 0.077 0.000 1.098 4 L HN -0.001 nan 8.230 nan 0.000 0.456 5 Y N 2.428 122.727 120.300 -0.002 0.000 2.632 5 Y HA -0.096 4.454 4.550 -0.000 0.000 0.329 5 Y C 0.917 176.796 175.900 -0.035 0.000 1.174 5 Y CA -0.030 58.064 58.100 -0.010 0.000 1.469 5 Y CB 0.348 38.806 38.460 -0.004 0.000 1.242 5 Y HN 0.200 nan 8.280 nan 0.000 0.540 6 Q N 2.566 121.966 119.800 -0.665 0.000 2.461 6 Q HA -0.280 4.060 4.340 -0.000 0.000 0.273 6 Q C -0.745 175.013 176.000 -0.403 0.000 1.163 6 Q CA 1.041 56.477 55.803 -0.610 0.000 0.929 6 Q CB -0.926 27.330 28.738 -0.804 0.000 1.334 6 Q HN 0.599 nan 8.270 nan 0.000 0.499 7 K N 0.565 120.803 120.400 -0.271 0.000 2.118 7 K HA 0.352 4.671 4.320 -0.000 0.000 0.254 7 K C 0.032 176.491 176.600 -0.235 0.000 0.961 7 K CA -0.622 55.527 56.287 -0.231 0.000 0.876 7 K CB 0.814 33.271 32.500 -0.073 0.000 1.077 7 K HN 0.130 nan 8.250 nan 0.000 0.440 8 H N 2.323 121.383 119.070 -0.016 0.000 2.582 8 H HA 0.214 4.770 4.556 -0.000 0.000 0.345 8 H C 0.107 175.446 175.328 0.019 0.000 1.104 8 H CA -0.159 55.885 56.048 -0.005 0.000 1.390 8 H CB 0.908 30.663 29.762 -0.012 0.000 1.461 8 H HN 0.221 nan 8.280 nan 0.000 0.551 9 I N 5.213 125.878 120.570 0.159 0.000 2.479 9 I HA 0.008 4.178 4.170 -0.000 0.000 0.279 9 I C 0.828 177.016 176.117 0.118 0.000 1.102 9 I CA -0.075 61.302 61.300 0.128 0.000 1.196 9 I CB -0.008 38.076 38.000 0.141 0.000 1.427 9 I HN 0.463 nan 8.210 nan 0.000 0.503 10 I N 1.313 121.943 120.570 0.100 0.000 2.900 10 I HA 0.125 4.295 4.170 -0.000 0.000 0.251 10 I C 1.130 177.289 176.117 0.071 0.000 1.102 10 I CA 0.822 62.163 61.300 0.068 0.000 1.457 10 I CB -0.158 37.863 38.000 0.035 0.000 1.285 10 I HN 0.362 nan 8.210 nan 0.000 0.459 11 S N 0.116 115.857 115.700 0.068 0.000 2.536 11 S HA 0.403 4.873 4.470 -0.000 0.000 0.298 11 S C 0.542 175.186 174.600 0.075 0.000 1.083 11 S CA -0.532 57.709 58.200 0.069 0.000 0.995 11 S CB 1.684 64.914 63.200 0.049 0.000 1.058 11 S HN 0.122 nan 8.310 nan 0.000 0.488 12 I N 4.419 125.037 120.570 0.081 0.000 2.567 12 I HA -0.007 4.162 4.170 -0.000 0.000 0.257 12 I C 1.389 177.544 176.117 0.064 0.000 1.184 12 I CA 1.520 62.868 61.300 0.080 0.000 1.451 12 I CB -0.592 37.458 38.000 0.084 0.000 1.089 12 I HN 0.710 nan 8.210 nan 0.000 0.441 13 N N 0.628 119.361 118.700 0.055 0.000 2.381 13 N HA -0.122 4.618 4.740 -0.000 0.000 0.182 13 N C 0.958 176.489 175.510 0.036 0.000 1.025 13 N CA 1.091 54.165 53.050 0.041 0.000 0.888 13 N CB -0.141 38.367 38.487 0.034 0.000 0.965 13 N HN 0.333 nan 8.380 nan 0.000 0.438 14 D N -0.388 120.037 120.400 0.043 0.000 2.340 14 D HA 0.111 4.751 4.640 -0.000 0.000 0.220 14 D C -0.275 176.051 176.300 0.043 0.000 1.039 14 D CA 0.273 54.298 54.000 0.041 0.000 0.866 14 D CB 0.262 41.092 40.800 0.049 0.000 0.913 14 D HN 0.228 nan 8.370 nan 0.000 0.523 15 L N 0.834 122.086 121.223 0.048 0.000 2.307 15 L HA 0.332 4.672 4.340 -0.000 0.000 0.284 15 L C 0.629 177.517 176.870 0.030 0.000 1.023 15 L CA -0.692 54.178 54.840 0.050 0.000 0.810 15 L CB 1.729 43.831 42.059 0.071 0.000 1.231 15 L HN -0.125 nan 8.230 nan 0.000 0.423 16 S N 2.333 118.043 115.700 0.018 0.000 2.693 16 S HA 0.363 4.833 4.470 -0.000 0.000 0.276 16 S C 0.938 175.515 174.600 -0.038 0.000 1.192 16 S CA -0.711 57.479 58.200 -0.017 0.000 0.994 16 S CB 1.752 64.943 63.200 -0.015 0.000 1.012 16 S HN 0.725 nan 8.310 nan 0.000 0.550 17 R N 0.418 120.843 120.500 -0.126 0.000 2.083 17 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 17 R C 1.088 177.354 176.300 -0.056 0.000 1.137 17 R CA 2.239 58.199 56.100 -0.235 0.000 0.951 17 R CB -0.690 29.376 30.300 -0.390 0.000 0.851 17 R HN 0.764 nan 8.270 nan 0.000 0.434 18 D N 0.577 120.960 120.400 -0.029 0.000 2.097 18 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 18 D C 1.507 177.838 176.300 0.051 0.000 0.989 18 D CA 1.301 55.313 54.000 0.020 0.000 0.827 18 D CB -0.475 40.333 40.800 0.012 0.000 0.966 18 D HN 0.283 nan 8.370 nan 0.000 0.456 19 D N 0.598 121.025 120.400 0.044 0.000 2.106 19 D HA -0.125 4.515 4.640 -0.000 0.000 0.191 19 D C 2.436 178.792 176.300 0.094 0.000 0.997 19 D CA 0.510 54.548 54.000 0.064 0.000 0.834 19 D CB -0.448 40.385 40.800 0.055 0.000 0.956 19 D HN 0.220 nan 8.370 nan 0.000 0.448 20 L N 0.488 121.780 121.223 0.115 0.000 2.012 20 L HA -0.206 4.133 4.340 -0.000 0.000 0.210 20 L C 2.095 179.079 176.870 0.191 0.000 1.073 20 L CA 1.289 56.233 54.840 0.174 0.000 0.748 20 L CB -0.532 41.683 42.059 0.260 0.000 0.891 20 L HN 0.049 nan 8.230 nan 0.000 0.431 21 N N -0.263 118.555 118.700 0.196 0.000 2.120 21 N HA -0.225 4.515 4.740 -0.000 0.000 0.188 21 N C 1.741 177.332 175.510 0.135 0.000 1.024 21 N CA 0.909 54.067 53.050 0.179 0.000 0.852 21 N CB -0.142 38.445 38.487 0.167 0.000 1.003 21 N HN 0.135 nan 8.380 nan 0.000 0.424 22 L N 0.965 122.253 121.223 0.109 0.000 2.042 22 L HA -0.124 4.215 4.340 -0.000 0.000 0.210 22 L C 1.837 178.766 176.870 0.098 0.000 1.076 22 L CA 1.504 56.398 54.840 0.091 0.000 0.749 22 L CB -0.593 41.512 42.059 0.076 0.000 0.893 22 L HN -0.011 nan 8.230 nan 0.000 0.432 23 V N -0.266 119.712 119.914 0.106 0.000 2.307 23 V HA -0.288 3.831 4.120 -0.000 0.000 0.245 23 V C 2.609 178.774 176.094 0.119 0.000 1.045 23 V CA 1.977 64.336 62.300 0.099 0.000 1.024 23 V CB -0.596 31.286 31.823 0.098 0.000 0.651 23 V HN 0.453 nan 8.190 nan 0.000 0.449 24 L N 0.025 121.355 121.223 0.178 0.000 2.093 24 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 24 L C 2.764 179.798 176.870 0.274 0.000 1.085 24 L CA 1.495 56.513 54.840 0.296 0.000 0.755 24 L CB -0.926 41.318 42.059 0.307 0.000 0.904 24 L HN 0.379 nan 8.230 nan 0.000 0.435 25 A N -0.009 122.916 122.820 0.174 0.000 1.877 25 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 25 A C 2.364 180.022 177.584 0.122 0.000 1.186 25 A CA 2.364 54.482 52.037 0.136 0.000 0.620 25 A CB -0.895 18.163 19.000 0.097 0.000 0.822 25 A HN 0.368 nan 8.150 nan 0.000 0.443 26 T N 0.271 114.885 114.554 0.099 0.000 2.821 26 T HA 0.022 4.371 4.350 -0.000 0.000 0.267 26 T C 2.169 176.906 174.700 0.061 0.000 1.046 26 T CA 1.387 63.530 62.100 0.072 0.000 1.139 26 T CB -0.399 68.506 68.868 0.061 0.000 0.871 26 T HN 0.591 nan 8.240 nan 0.000 0.454 27 A N 1.339 124.187 122.820 0.046 0.000 1.933 27 A HA 0.165 4.485 4.320 -0.000 0.000 0.218 27 A C 2.594 180.181 177.584 0.005 0.000 1.175 27 A CA 1.748 53.736 52.037 -0.081 0.000 0.628 27 A CB -0.936 17.816 19.000 -0.413 0.000 0.814 27 A HN 0.508 nan 8.150 nan 0.000 0.444 28 A N -0.206 122.747 122.820 0.222 0.000 1.872 28 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 28 A C 2.113 179.741 177.584 0.074 0.000 1.187 28 A CA 1.649 53.823 52.037 0.227 0.000 0.614 28 A CB -0.376 18.756 19.000 0.220 0.000 0.826 28 A HN 0.514 nan 8.150 nan 0.000 0.442 29 K N -0.250 120.190 120.400 0.067 0.000 2.026 29 K HA -0.023 4.297 4.320 -0.000 0.000 0.208 29 K C 1.830 178.450 176.600 0.033 0.000 1.048 29 K CA 1.413 57.725 56.287 0.042 0.000 0.929 29 K CB -0.408 32.118 32.500 0.044 0.000 0.713 29 K HN 0.429 nan 8.250 nan 0.000 0.439 30 L N 1.168 122.418 121.223 0.045 0.000 2.131 30 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 30 L C 2.590 179.505 176.870 0.075 0.000 1.092 30 L CA 1.148 56.027 54.840 0.065 0.000 0.759 30 L CB -0.336 41.774 42.059 0.085 0.000 0.903 30 L HN 0.218 nan 8.230 nan 0.000 0.435 31 K N 0.515 120.910 120.400 -0.010 0.000 2.025 31 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 31 K C 2.166 178.706 176.600 -0.101 0.000 1.049 31 K CA 1.315 57.476 56.287 -0.209 0.000 0.933 31 K CB -0.075 32.015 32.500 -0.683 0.000 0.714 31 K HN 0.225 nan 8.250 nan 0.000 0.438 32 A N 0.923 123.706 122.820 -0.062 0.000 1.930 32 A HA -0.055 4.264 4.320 -0.000 0.000 0.217 32 A C 0.374 177.960 177.584 0.004 0.000 1.175 32 A CA 1.134 53.156 52.037 -0.026 0.000 0.627 32 A CB -0.065 18.926 19.000 -0.014 0.000 0.815 32 A HN 0.382 nan 8.150 nan 0.000 0.443 33 N N 0.098 118.809 118.700 0.018 0.000 2.640 33 N HA 0.311 5.050 4.740 -0.000 0.000 0.262 33 N C -3.234 172.300 175.510 0.041 0.000 1.174 33 N CA -0.956 52.111 53.050 0.028 0.000 0.791 33 N CB 1.288 39.789 38.487 0.022 0.000 1.279 33 N HN 0.035 nan 8.380 nan 0.000 0.535 34 P HA 0.054 nan 4.420 nan 0.000 0.269 34 P C -0.491 176.837 177.300 0.046 0.000 1.217 34 P CA 0.234 63.372 63.100 0.064 0.000 0.783 34 P CB 0.737 32.480 31.700 0.072 0.000 0.898 35 Q N 2.118 121.944 119.800 0.044 0.000 3.244 35 Q HA 0.161 4.500 4.340 -0.000 0.000 0.249 35 Q C -1.746 174.272 176.000 0.029 0.000 0.951 35 Q CA -1.368 54.455 55.803 0.033 0.000 0.740 35 Q CB 1.302 30.059 28.738 0.032 0.000 1.334 35 Q HN 0.402 nan 8.270 nan 0.000 0.448 36 P HA -0.146 nan 4.420 nan 0.000 0.231 36 P C 0.155 177.460 177.300 0.008 0.000 1.158 36 P CA 1.126 64.240 63.100 0.022 0.000 0.763 36 P CB 0.593 32.306 31.700 0.022 0.000 0.805 37 E N -1.334 118.865 120.200 -0.001 0.000 2.583 37 E HA 0.097 4.446 4.350 -0.000 0.000 0.213 37 E C 1.565 178.151 176.600 -0.023 0.000 0.989 37 E CA -0.418 55.966 56.400 -0.026 0.000 0.991 37 E CB -0.427 29.254 29.700 -0.031 0.000 1.040 37 E HN 0.133 nan 8.360 nan 0.000 0.481 38 L N 0.551 121.775 121.223 0.002 0.000 1.990 38 L HA -0.109 4.231 4.340 -0.000 0.000 0.213 38 L C 1.451 178.332 176.870 0.018 0.000 1.072 38 L CA 1.858 56.707 54.840 0.015 0.000 0.755 38 L CB -0.207 41.869 42.059 0.028 0.000 0.889 38 L HN 0.099 nan 8.230 nan 0.000 0.432 39 L N -0.053 121.179 121.223 0.015 0.000 2.912 39 L HA 0.157 4.497 4.340 -0.000 0.000 0.240 39 L C 0.571 177.441 176.870 -0.001 0.000 1.262 39 L CA -0.269 54.585 54.840 0.024 0.000 1.058 39 L CB -0.440 41.639 42.059 0.033 0.000 1.383 39 L HN 0.153 nan 8.230 nan 0.000 0.512 40 K N 0.292 120.655 120.400 -0.062 0.000 2.355 40 K HA -0.009 4.311 4.320 -0.000 0.000 0.270 40 K C 0.377 176.886 176.600 -0.152 0.000 1.003 40 K CA 0.113 56.290 56.287 -0.183 0.000 0.957 40 K CB 0.281 32.570 32.500 -0.352 0.000 0.939 40 K HN 0.238 nan 8.250 nan 0.000 0.482 41 H N -0.859 118.231 119.070 0.034 0.000 3.863 41 H HA -0.131 4.425 4.556 -0.000 0.000 0.160 41 H C -0.764 174.583 175.328 0.033 0.000 0.870 41 H CA 0.985 57.052 56.048 0.032 0.000 1.247 41 H CB -1.142 28.638 29.762 0.031 0.000 0.921 41 H HN 0.451 nan 8.280 nan 0.000 0.421 42 K N 1.047 121.522 120.400 0.125 0.000 2.143 42 K HA 0.618 4.938 4.320 -0.000 0.000 0.272 42 K C -0.119 176.517 176.600 0.060 0.000 1.001 42 K CA -0.405 55.933 56.287 0.086 0.000 0.915 42 K CB 1.886 34.425 32.500 0.065 0.000 1.047 42 K HN -0.013 nan 8.250 nan 0.000 0.458 43 V N 4.632 124.578 119.914 0.054 0.000 2.487 43 V HA 0.500 4.619 4.120 -0.000 0.000 0.298 43 V C -0.461 175.649 176.094 0.028 0.000 1.028 43 V CA -0.775 61.549 62.300 0.040 0.000 0.860 43 V CB 1.301 33.156 31.823 0.053 0.000 0.991 43 V HN 0.591 nan 8.190 nan 0.000 0.427 44 I N 3.463 124.033 120.570 0.000 0.000 2.509 44 I HA 0.722 4.892 4.170 -0.000 0.000 0.293 44 I C 0.449 176.547 176.117 -0.031 0.000 1.020 44 I CA -0.741 60.549 61.300 -0.017 0.000 1.088 44 I CB 2.052 40.030 38.000 -0.037 0.000 1.267 44 I HN 0.671 nan 8.210 nan 0.000 0.430 45 A N 3.816 126.615 122.820 -0.035 0.000 2.363 45 A HA 0.510 4.830 4.320 -0.000 0.000 0.270 45 A C 0.046 177.562 177.584 -0.112 0.000 1.121 45 A CA -0.184 51.819 52.037 -0.058 0.000 0.800 45 A CB 0.751 19.728 19.000 -0.037 0.000 1.052 45 A HN 0.615 nan 8.150 nan 0.000 0.493 46 S N 1.411 117.029 115.700 -0.136 0.000 2.542 46 S HA 0.403 4.873 4.470 -0.000 0.000 0.245 46 S C -0.965 173.506 174.600 -0.215 0.000 1.325 46 S CA -0.508 57.643 58.200 -0.082 0.000 1.176 46 S CB -0.406 62.779 63.200 -0.025 0.000 1.045 46 S HN 0.739 nan 8.310 nan 0.000 0.481 47 C N 5.589 124.694 119.300 -0.325 0.000 2.225 47 C HA 0.563 5.023 4.460 -0.000 0.000 0.323 47 C C -0.575 174.177 174.990 -0.395 0.000 1.164 47 C CA -0.824 57.744 59.018 -0.751 0.000 1.565 47 C CB -1.709 25.697 27.740 -0.556 0.000 2.124 47 C HN 0.757 nan 8.230 nan 0.000 0.461 48 F N 2.547 122.239 119.950 -0.431 0.000 2.375 48 F HA 0.425 4.952 4.527 -0.000 0.000 0.361 48 F C 0.481 176.274 175.800 -0.011 0.000 1.117 48 F CA -1.021 56.932 58.000 -0.079 0.000 1.037 48 F CB 0.634 39.606 39.000 -0.047 0.000 1.192 48 F HN 0.526 nan 8.300 nan 0.000 0.452 49 F N 0.681 120.723 119.950 0.153 0.000 2.727 49 F HA 0.212 4.739 4.527 -0.000 0.000 0.302 49 F C 0.744 176.545 175.800 0.001 0.000 1.097 49 F CA 0.005 58.056 58.000 0.087 0.000 1.330 49 F CB 0.070 39.010 39.000 -0.101 0.000 1.084 49 F HN 0.369 nan 8.300 nan 0.000 0.578 50 E N -0.121 120.209 120.200 0.218 0.000 2.383 50 E HA 0.668 5.018 4.350 -0.000 0.000 0.275 50 E C -0.745 175.969 176.600 0.191 0.000 0.918 50 E CA -1.055 55.430 56.400 0.142 0.000 0.764 50 E CB 1.931 31.682 29.700 0.084 0.000 1.252 50 E HN -0.021 nan 8.360 nan 0.000 0.449 51 A N 1.565 124.461 122.820 0.127 0.000 2.492 51 A HA 0.435 4.755 4.320 -0.000 0.000 0.236 51 A C -0.133 177.538 177.584 0.145 0.000 1.078 51 A CA 0.697 52.801 52.037 0.111 0.000 0.773 51 A CB 0.477 19.517 19.000 0.067 0.000 1.023 51 A HN 0.385 nan 8.150 nan 0.000 0.504 52 S N -0.530 115.224 115.700 0.090 0.000 2.604 52 S HA 0.467 4.937 4.470 -0.000 0.000 0.296 52 S C 0.217 174.809 174.600 -0.013 0.000 1.097 52 S CA 0.122 58.370 58.200 0.080 0.000 0.883 52 S CB 0.830 64.134 63.200 0.173 0.000 1.081 52 S HN 0.828 nan 8.310 nan 0.000 0.448 53 T N 3.931 118.495 114.554 0.018 0.000 3.156 53 T HA 0.123 4.473 4.350 -0.000 0.000 0.236 53 T C 1.932 176.630 174.700 -0.004 0.000 0.978 53 T CA 0.593 62.689 62.100 -0.008 0.000 1.240 53 T CB -0.170 68.707 68.868 0.016 0.000 0.951 53 T HN 0.731 nan 8.240 nan 0.000 0.420 54 R N 1.144 121.674 120.500 0.051 0.000 2.075 54 R HA 0.040 4.380 4.340 -0.000 0.000 0.226 54 R C 2.206 178.561 176.300 0.092 0.000 1.114 54 R CA 1.511 57.650 56.100 0.065 0.000 0.972 54 R CB -1.344 29.014 30.300 0.098 0.000 0.869 54 R HN 0.152 nan 8.270 nan 0.000 0.437 55 T N 1.260 115.920 114.554 0.176 0.000 2.684 55 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 55 T C 1.893 176.767 174.700 0.289 0.000 1.036 55 T CA 1.835 64.123 62.100 0.313 0.000 1.148 55 T CB -0.239 68.934 68.868 0.507 0.000 0.863 55 T HN 0.359 nan 8.240 nan 0.000 0.436 56 R N 0.143 120.592 120.500 -0.086 0.000 2.062 56 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 56 R C 2.240 178.430 176.300 -0.185 0.000 1.128 56 R CA 0.990 56.751 56.100 -0.565 0.000 0.960 56 R CB -0.384 29.032 30.300 -1.474 0.000 0.855 56 R HN 0.190 nan 8.270 nan 0.000 0.432 57 L N 1.049 122.191 121.223 -0.134 0.000 2.046 57 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 57 L C 2.579 179.446 176.870 -0.005 0.000 1.077 57 L CA 2.147 56.950 54.840 -0.061 0.000 0.747 57 L CB -0.838 41.188 42.059 -0.056 0.000 0.896 57 L HN 0.366 nan 8.230 nan 0.000 0.432 58 S N -1.807 113.898 115.700 0.007 0.000 2.371 58 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 58 S C 2.194 176.800 174.600 0.010 0.000 1.029 58 S CA 0.744 58.928 58.200 -0.026 0.000 0.978 58 S CB -1.133 62.026 63.200 -0.068 0.000 0.833 58 S HN 0.310 nan 8.310 nan 0.000 0.466 59 F N 2.228 122.178 119.950 -0.001 0.000 2.095 59 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 59 F C 2.849 178.632 175.800 -0.028 0.000 1.104 59 F CA 1.809 59.819 58.000 0.017 0.000 1.232 59 F CB -0.139 38.924 39.000 0.105 0.000 0.987 59 F HN 0.255 nan 8.300 nan 0.000 0.475 60 E N -0.888 119.424 120.200 0.187 0.000 2.110 60 E HA -0.185 4.164 4.350 -0.000 0.000 0.193 60 E C 2.026 178.644 176.600 0.030 0.000 0.988 60 E CA 1.675 58.099 56.400 0.040 0.000 0.804 60 E CB -0.162 29.552 29.700 0.024 0.000 0.745 60 E HN 0.342 nan 8.360 nan 0.000 0.458 61 T N 0.191 114.793 114.554 0.080 0.000 2.821 61 T HA -0.088 4.261 4.350 -0.000 0.000 0.267 61 T C 2.056 176.779 174.700 0.039 0.000 1.046 61 T CA 1.089 63.248 62.100 0.098 0.000 1.139 61 T CB -0.085 68.795 68.868 0.020 0.000 0.871 61 T HN 0.040 nan 8.240 nan 0.000 0.454 62 S N 1.348 117.044 115.700 -0.008 0.000 2.382 62 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 62 S C 2.057 176.656 174.600 -0.002 0.000 1.027 62 S CA 1.078 59.257 58.200 -0.035 0.000 0.991 62 S CB -0.346 62.810 63.200 -0.074 0.000 0.823 62 S HN 0.445 nan 8.310 nan 0.000 0.469 63 M N 0.425 120.012 119.600 -0.022 0.000 2.132 63 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 63 M C 2.036 178.263 176.300 -0.121 0.000 1.065 63 M CA 1.244 56.490 55.300 -0.090 0.000 1.122 63 M CB -0.492 31.995 32.600 -0.189 0.000 1.365 63 M HN 0.307 nan 8.290 nan 0.000 0.411 64 H N -0.067 119.015 119.070 0.020 0.000 2.363 64 H HA 0.045 4.601 4.556 -0.000 0.000 0.301 64 H C 2.174 177.502 175.328 0.000 0.000 1.074 64 H CA 1.082 57.133 56.048 0.006 0.000 1.354 64 H CB -0.249 29.511 29.762 -0.003 0.000 1.397 64 H HN 0.229 nan 8.280 nan 0.000 0.516 65 R N 0.824 121.388 120.500 0.106 0.000 2.200 65 R HA -0.044 4.296 4.340 -0.000 0.000 0.234 65 R C 2.005 178.332 176.300 0.045 0.000 1.127 65 R CA 0.449 56.583 56.100 0.057 0.000 0.989 65 R CB -0.482 29.831 30.300 0.022 0.000 0.869 65 R HN 0.351 nan 8.270 nan 0.000 0.459 66 L N -0.788 120.457 121.223 0.038 0.000 2.607 66 L HA 0.213 4.553 4.340 -0.000 0.000 0.228 66 L C 0.995 177.879 176.870 0.022 0.000 1.123 66 L CA 0.385 55.242 54.840 0.029 0.000 0.890 66 L CB 0.218 42.294 42.059 0.028 0.000 1.103 66 L HN 0.317 nan 8.230 nan 0.000 0.468 67 G N 0.404 109.226 108.800 0.036 0.000 2.143 67 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.249 67 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.249 67 G C 0.336 175.250 174.900 0.023 0.000 0.981 67 G CA 0.116 45.233 45.100 0.030 0.000 0.665 67 G HN 0.481 nan 8.290 nan 0.000 0.528 68 A N -0.310 122.517 122.820 0.012 0.000 2.286 68 A HA 0.874 5.194 4.320 -0.000 0.000 0.286 68 A C 0.750 178.325 177.584 -0.015 0.000 1.097 68 A CA 0.721 52.755 52.037 -0.004 0.000 0.821 68 A CB 0.971 19.958 19.000 -0.021 0.000 1.076 68 A HN 0.868 nan 8.150 nan 0.000 0.490 69 S N -1.244 114.461 115.700 0.007 0.000 2.730 69 S HA 0.665 5.135 4.470 -0.000 0.000 0.284 69 S C -0.477 174.103 174.600 -0.034 0.000 1.153 69 S CA -0.419 57.801 58.200 0.033 0.000 0.995 69 S CB 1.279 64.517 63.200 0.064 0.000 1.058 69 S HN 0.669 nan 8.310 nan 0.000 0.552 70 V N 1.577 121.497 119.914 0.011 0.000 2.841 70 V HA 0.723 4.843 4.120 -0.000 0.000 0.310 70 V C -0.821 175.285 176.094 0.020 0.000 1.090 70 V CA -0.726 61.563 62.300 -0.019 0.000 0.930 70 V CB 1.704 33.492 31.823 -0.058 0.000 1.014 70 V HN 0.764 nan 8.190 nan 0.000 0.425 71 V N 0.645 120.561 119.914 0.004 0.000 2.971 71 V HA 1.149 5.268 4.120 -0.000 0.000 0.309 71 V C -0.102 175.979 176.094 -0.023 0.000 1.130 71 V CA 0.286 62.596 62.300 0.016 0.000 0.964 71 V CB 1.430 33.276 31.823 0.040 0.000 1.029 71 V HN 1.632 nan 8.190 nan 0.000 0.427 72 G N 2.067 110.852 108.800 -0.024 0.000 2.367 72 G HA2 0.648 4.608 3.960 -0.000 0.000 0.272 72 G HA3 0.648 4.608 3.960 -0.000 0.000 0.272 72 G C -1.555 173.298 174.900 -0.079 0.000 1.271 72 G CA 0.081 45.069 45.100 -0.187 0.000 0.893 72 G HN 2.176 nan 8.290 nan 0.000 0.485 73 F N -2.441 117.493 119.950 -0.027 0.000 2.713 73 F HA 0.807 5.334 4.527 -0.000 0.000 0.311 73 F C 0.518 176.290 175.800 -0.047 0.000 1.141 73 F CA -0.508 57.457 58.000 -0.060 0.000 0.939 73 F CB 1.300 40.233 39.000 -0.111 0.000 1.325 73 F HN 0.328 nan 8.300 nan 0.000 0.453 74 S N -0.410 115.412 115.700 0.203 0.000 2.517 74 S HA 0.196 4.665 4.470 -0.000 0.000 0.214 74 S C -0.492 174.207 174.600 0.165 0.000 0.991 74 S CA 0.612 58.887 58.200 0.125 0.000 0.906 74 S CB -0.512 62.709 63.200 0.035 0.000 0.789 74 S HN 0.847 nan 8.310 nan 0.000 0.513 75 D N -0.458 120.049 120.400 0.178 0.000 2.992 75 D HA 0.197 4.836 4.640 -0.000 0.000 0.349 75 D C -1.516 174.705 176.300 -0.131 0.000 1.393 75 D CA -0.620 53.413 54.000 0.055 0.000 0.887 75 D CB 0.289 41.105 40.800 0.026 0.000 1.447 75 D HN -0.176 nan 8.370 nan 0.000 0.524 76 S N -0.882 114.723 115.700 -0.157 0.000 2.420 76 S HA 0.703 5.173 4.470 -0.000 0.000 0.313 76 S C -0.140 174.355 174.600 -0.175 0.000 1.079 76 S CA -0.115 57.928 58.200 -0.261 0.000 1.104 76 S CB 0.938 64.057 63.200 -0.134 0.000 0.969 76 S HN 0.821 nan 8.310 nan 0.000 0.471 77 A N 3.648 126.336 122.820 -0.220 0.000 2.758 77 A HA 0.316 4.636 4.320 -0.000 0.000 0.223 77 A C 0.145 177.632 177.584 -0.161 0.000 0.877 77 A CA -0.790 51.165 52.037 -0.136 0.000 1.152 77 A CB -0.156 18.790 19.000 -0.091 0.000 1.239 77 A HN 0.832 nan 8.150 nan 0.000 0.470 78 N N -1.460 117.102 118.700 -0.230 0.000 3.091 78 N HA 0.398 5.138 4.740 -0.000 0.000 0.329 78 N C -0.681 174.748 175.510 -0.136 0.000 1.430 78 N CA -0.680 52.244 53.050 -0.210 0.000 0.755 78 N CB 0.783 39.037 38.487 -0.388 0.000 1.626 78 N HN -0.163 nan 8.380 nan 0.000 0.614 79 T N 0.431 114.932 114.554 -0.089 0.000 2.775 79 T HA 0.257 4.607 4.350 -0.000 0.000 0.287 79 T C 0.416 175.092 174.700 -0.040 0.000 0.909 79 T CA 0.059 62.131 62.100 -0.046 0.000 1.081 79 T CB -0.042 68.816 68.868 -0.016 0.000 0.891 79 T HN 0.669 nan 8.240 nan 0.000 0.544 80 S N 2.490 118.169 115.700 -0.036 0.000 2.455 80 S HA 0.004 4.474 4.470 -0.000 0.000 0.110 80 S C 0.765 175.361 174.600 -0.007 0.000 0.603 80 S CA -0.169 58.030 58.200 -0.002 0.000 1.510 80 S CB -0.900 62.328 63.200 0.048 0.000 0.940 80 S HN 0.493 nan 8.310 nan 0.000 0.267 81 L N 1.355 122.557 121.223 -0.036 0.000 2.362 81 L HA 0.519 4.859 4.340 -0.000 0.000 0.204 81 L C 2.164 179.013 176.870 -0.035 0.000 1.060 81 L CA 1.299 56.121 54.840 -0.031 0.000 0.827 81 L CB -0.357 41.676 42.059 -0.044 0.000 1.027 81 L HN 0.443 nan 8.230 nan 0.000 0.474 82 G N -0.004 108.768 108.800 -0.047 0.000 2.556 82 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 82 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 82 G C 0.533 175.417 174.900 -0.027 0.000 1.258 82 G CA 0.085 45.163 45.100 -0.037 0.000 0.811 82 G HN 0.153 nan 8.290 nan 0.000 0.557 83 K N 2.133 122.517 120.400 -0.026 0.000 2.180 83 K HA 0.121 4.441 4.320 -0.000 0.000 0.250 83 K C 0.510 177.099 176.600 -0.018 0.000 1.135 83 K CA -0.486 55.789 56.287 -0.019 0.000 1.037 83 K CB 0.817 33.307 32.500 -0.016 0.000 1.624 83 K HN 0.370 nan 8.250 nan 0.000 0.382 84 K N 1.061 121.451 120.400 -0.017 0.000 2.538 84 K HA -0.329 3.990 4.320 -0.000 0.000 0.108 84 K C 1.013 177.603 176.600 -0.018 0.000 1.237 84 K CA 1.882 58.160 56.287 -0.016 0.000 0.758 84 K CB -1.781 30.710 32.500 -0.015 0.000 0.458 84 K HN 0.522 nan 8.250 nan 0.000 1.068 85 G N 0.652 109.440 108.800 -0.020 0.000 3.652 85 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.270 85 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.270 85 G C 0.310 175.192 174.900 -0.029 0.000 0.886 85 G CA 2.724 47.808 45.100 -0.027 0.000 0.746 85 G HN 1.457 nan 8.290 nan 0.000 1.316 86 E N 0.911 121.092 120.200 -0.031 0.000 2.216 86 E HA -0.123 4.227 4.350 -0.000 0.000 0.162 86 E C 0.934 177.508 176.600 -0.043 0.000 1.642 86 E CA 1.176 57.557 56.400 -0.031 0.000 0.599 86 E CB -1.556 28.134 29.700 -0.016 0.000 1.045 86 E HN 1.024 nan 8.360 nan 0.000 0.308 87 T N 0.164 114.671 114.554 -0.078 0.000 2.791 87 T HA 0.022 4.372 4.350 -0.000 0.000 0.323 87 T C 1.371 175.987 174.700 -0.139 0.000 1.082 87 T CA -0.129 61.900 62.100 -0.118 0.000 1.084 87 T CB 0.622 69.388 68.868 -0.169 0.000 0.992 87 T HN 0.360 nan 8.240 nan 0.000 0.547 88 L N 1.665 122.779 121.223 -0.180 0.000 2.083 88 L HA 0.100 4.440 4.340 -0.000 0.000 0.209 88 L C 2.723 179.426 176.870 -0.278 0.000 1.083 88 L CA 2.198 56.916 54.840 -0.202 0.000 0.752 88 L CB -1.633 40.239 42.059 -0.312 0.000 0.899 88 L HN 0.946 nan 8.230 nan 0.000 0.433 89 A N -0.493 122.046 122.820 -0.467 0.000 1.859 89 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 89 A C 2.022 179.291 177.584 -0.526 0.000 1.198 89 A CA 2.132 53.635 52.037 -0.891 0.000 0.629 89 A CB -1.029 17.119 19.000 -1.421 0.000 0.830 89 A HN 0.520 nan 8.150 nan 0.000 0.446 90 D N -0.797 119.406 120.400 -0.328 0.000 2.178 90 D HA -0.075 4.565 4.640 -0.000 0.000 0.201 90 D C 1.986 178.228 176.300 -0.095 0.000 0.980 90 D CA 1.663 55.566 54.000 -0.162 0.000 0.842 90 D CB -0.631 40.105 40.800 -0.106 0.000 0.948 90 D HN 0.448 nan 8.370 nan 0.000 0.472 91 T N 1.074 115.582 114.554 -0.076 0.000 2.777 91 T HA -0.073 4.276 4.350 -0.000 0.000 0.266 91 T C 1.938 176.644 174.700 0.010 0.000 1.040 91 T CA 0.430 62.536 62.100 0.011 0.000 1.141 91 T CB 0.132 69.061 68.868 0.102 0.000 0.868 91 T HN 0.090 nan 8.240 nan 0.000 0.444 92 I N 1.397 121.953 120.570 -0.024 0.000 2.233 92 I HA -0.037 4.133 4.170 -0.000 0.000 0.243 92 I C 2.614 178.720 176.117 -0.018 0.000 1.093 92 I CA 0.983 62.281 61.300 -0.004 0.000 1.380 92 I CB -1.484 36.518 38.000 0.004 0.000 1.067 92 I HN 0.157 nan 8.210 nan 0.000 0.413 93 S N 0.732 116.427 115.700 -0.009 0.000 2.402 93 S HA -0.130 4.339 4.470 -0.000 0.000 0.233 93 S C 2.198 176.752 174.600 -0.075 0.000 1.030 93 S CA 1.169 59.378 58.200 0.015 0.000 1.003 93 S CB -0.209 63.021 63.200 0.050 0.000 0.813 93 S HN 0.252 nan 8.310 nan 0.000 0.477 94 V N 1.267 121.103 119.914 -0.130 0.000 2.379 94 V HA 0.015 4.135 4.120 -0.000 0.000 0.243 94 V C 1.968 177.703 176.094 -0.599 0.000 1.035 94 V CA 1.107 63.242 62.300 -0.275 0.000 1.035 94 V CB -0.419 31.301 31.823 -0.172 0.000 0.673 94 V HN 0.431 nan 8.190 nan 0.000 0.457 95 I N 1.277 121.619 120.570 -0.381 0.000 2.361 95 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 95 I C 2.478 178.435 176.117 -0.267 0.000 1.133 95 I CA 1.744 62.831 61.300 -0.354 0.000 1.413 95 I CB -0.390 37.596 38.000 -0.023 0.000 1.073 95 I HN 0.460 nan 8.210 nan 0.000 0.424 96 S N -0.408 115.193 115.700 -0.166 0.000 2.547 96 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 96 S C 1.753 176.305 174.600 -0.079 0.000 0.980 96 S CA 1.130 59.285 58.200 -0.074 0.000 0.941 96 S CB -0.933 62.253 63.200 -0.023 0.000 0.763 96 S HN 0.594 nan 8.310 nan 0.000 0.532 97 T N -2.646 111.795 114.554 -0.189 0.000 3.107 97 T HA 0.255 4.604 4.350 -0.000 0.000 0.249 97 T C 0.988 175.749 174.700 0.102 0.000 1.096 97 T CA -0.167 61.890 62.100 -0.072 0.000 1.012 97 T CB -0.346 68.471 68.868 -0.086 0.000 0.977 97 T HN 0.413 nan 8.240 nan 0.000 0.527 98 Y N 1.761 122.080 120.300 0.032 0.000 2.472 98 Y HA 0.445 4.995 4.550 -0.000 0.000 0.288 98 Y C 1.419 177.334 175.900 0.025 0.000 1.154 98 Y CA -1.148 56.970 58.100 0.029 0.000 1.238 98 Y CB -0.605 37.875 38.460 0.033 0.000 1.287 98 Y HN 0.241 nan 8.280 nan 0.000 0.524 99 V N -1.173 118.851 119.914 0.184 0.000 3.109 99 V HA 0.396 4.516 4.120 -0.000 0.000 0.317 99 V C 0.510 176.642 176.094 0.062 0.000 1.074 99 V CA -0.660 61.703 62.300 0.105 0.000 1.033 99 V CB 1.544 33.414 31.823 0.078 0.000 1.111 99 V HN 0.128 nan 8.190 nan 0.000 0.458 100 D N 1.010 121.437 120.400 0.046 0.000 2.354 100 D HA 0.462 5.102 4.640 -0.000 0.000 0.209 100 D C 0.538 176.845 176.300 0.013 0.000 1.015 100 D CA 1.410 55.429 54.000 0.032 0.000 0.867 100 D CB 1.187 42.011 40.800 0.040 0.000 0.933 100 D HN 0.976 nan 8.370 nan 0.000 0.520 101 A N 0.344 123.169 122.820 0.008 0.000 2.590 101 A HA 0.557 4.877 4.320 -0.000 0.000 0.296 101 A C -1.619 175.950 177.584 -0.025 0.000 1.050 101 A CA -0.641 51.392 52.037 -0.006 0.000 0.697 101 A CB 0.848 19.844 19.000 -0.008 0.000 1.277 101 A HN 0.011 nan 8.150 nan 0.000 0.411 102 I N 1.688 122.238 120.570 -0.032 0.000 2.389 102 I HA 0.457 4.627 4.170 -0.000 0.000 0.288 102 I C -0.709 175.329 176.117 -0.130 0.000 0.999 102 I CA -0.999 60.262 61.300 -0.065 0.000 1.129 102 I CB 1.965 39.948 38.000 -0.029 0.000 1.288 102 I HN 0.342 nan 8.210 nan 0.000 0.444 103 V N 7.369 127.151 119.914 -0.221 0.000 2.370 103 V HA 0.491 4.611 4.120 -0.000 0.000 0.279 103 V C -0.075 175.822 176.094 -0.329 0.000 1.029 103 V CA -0.375 61.703 62.300 -0.370 0.000 0.870 103 V CB 1.504 32.958 31.823 -0.614 0.000 0.984 103 V HN 0.712 nan 8.190 nan 0.000 0.451 104 M N 5.387 124.795 119.600 -0.320 0.000 2.446 104 M HA 0.693 5.173 4.480 -0.000 0.000 0.294 104 M C -1.122 174.952 176.300 -0.376 0.000 1.158 104 M CA -0.841 54.270 55.300 -0.316 0.000 0.899 104 M CB 2.470 35.030 32.600 -0.066 0.000 1.687 104 M HN 0.657 nan 8.290 nan 0.000 0.455 105 R N 2.925 123.128 120.500 -0.495 0.000 2.494 105 R HA 0.551 4.891 4.340 -0.000 0.000 0.305 105 R C -1.865 174.454 176.300 0.032 0.000 0.959 105 R CA -0.288 55.612 56.100 -0.332 0.000 0.864 105 R CB 1.148 31.111 30.300 -0.561 0.000 1.159 105 R HN 0.800 nan 8.270 nan 0.000 0.446 106 H N 4.824 123.849 119.070 -0.075 0.000 2.996 106 H HA 0.293 4.849 4.556 -0.000 0.000 0.368 106 H C -2.258 173.037 175.328 -0.055 0.000 1.185 106 H CA -2.074 53.933 56.048 -0.069 0.000 1.160 106 H CB 2.868 32.486 29.762 -0.240 0.000 1.820 106 H HN 0.484 nan 8.280 nan 0.000 0.547 107 P HA -0.061 nan 4.420 nan 0.000 0.226 107 P C -0.134 177.215 177.300 0.082 0.000 1.153 107 P CA 0.675 63.758 63.100 -0.028 0.000 0.777 107 P CB 0.945 32.579 31.700 -0.110 0.000 0.794 108 Q N 0.447 120.409 119.800 0.270 0.000 2.241 108 Q HA 0.244 4.584 4.340 -0.000 0.000 0.254 108 Q C -0.383 175.643 176.000 0.045 0.000 0.917 108 Q CA -0.368 55.512 55.803 0.129 0.000 0.919 108 Q CB 0.843 29.637 28.738 0.093 0.000 1.237 108 Q HN -0.036 nan 8.270 nan 0.000 0.434 109 E N 0.486 120.693 120.200 0.012 0.000 2.384 109 E HA 0.358 4.708 4.350 -0.000 0.000 0.266 109 E C 0.794 177.369 176.600 -0.041 0.000 1.012 109 E CA 1.228 57.625 56.400 -0.006 0.000 0.901 109 E CB 0.525 30.226 29.700 0.001 0.000 0.967 109 E HN 0.781 nan 8.360 nan 0.000 0.435 110 G N 1.885 110.654 108.800 -0.052 0.000 2.195 110 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.246 110 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.246 110 G C 1.181 176.004 174.900 -0.128 0.000 0.984 110 G CA 0.613 45.669 45.100 -0.075 0.000 0.633 110 G HN 0.676 nan 8.290 nan 0.000 0.525 111 A N 0.814 123.519 122.820 -0.193 0.000 1.873 111 A HA 0.266 4.586 4.320 -0.000 0.000 0.218 111 A C 2.907 180.348 177.584 -0.239 0.000 1.193 111 A CA 3.433 55.263 52.037 -0.346 0.000 0.629 111 A CB -1.138 17.500 19.000 -0.604 0.000 0.826 111 A HN 1.879 nan 8.150 nan 0.000 0.447 112 A N -0.484 122.241 122.820 -0.160 0.000 1.908 112 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 112 A C 2.188 179.700 177.584 -0.119 0.000 1.181 112 A CA 2.363 54.329 52.037 -0.118 0.000 0.627 112 A CB -0.481 18.476 19.000 -0.071 0.000 0.818 112 A HN 0.518 nan 8.150 nan 0.000 0.445 113 R N -0.117 120.322 120.500 -0.102 0.000 2.081 113 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 113 R C 2.000 178.240 176.300 -0.101 0.000 1.131 113 R CA 1.841 57.879 56.100 -0.102 0.000 0.960 113 R CB -0.865 29.392 30.300 -0.070 0.000 0.856 113 R HN 0.526 nan 8.270 nan 0.000 0.436 114 L N -0.207 120.967 121.223 -0.081 0.000 2.017 114 L HA -0.106 4.233 4.340 -0.000 0.000 0.208 114 L C 2.206 179.109 176.870 0.056 0.000 1.073 114 L CA 1.871 56.705 54.840 -0.010 0.000 0.745 114 L CB -0.614 41.409 42.059 -0.060 0.000 0.894 114 L HN 0.356 nan 8.230 nan 0.000 0.432 115 A N -1.104 121.691 122.820 -0.042 0.000 1.948 115 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 115 A C 2.265 179.834 177.584 -0.025 0.000 1.177 115 A CA 2.495 54.523 52.037 -0.016 0.000 0.636 115 A CB -1.261 17.696 19.000 -0.072 0.000 0.815 115 A HN 0.522 nan 8.150 nan 0.000 0.449 116 T N 0.023 114.474 114.554 -0.171 0.000 2.803 116 T HA -0.143 4.206 4.350 -0.000 0.000 0.269 116 T C 1.461 176.023 174.700 -0.230 0.000 1.052 116 T CA 1.762 63.627 62.100 -0.391 0.000 1.136 116 T CB -0.304 68.221 68.868 -0.572 0.000 0.864 116 T HN 0.742 nan 8.240 nan 0.000 0.467 117 E N -0.681 119.428 120.200 -0.152 0.000 2.502 117 E HA 0.071 4.421 4.350 -0.000 0.000 0.194 117 E C 0.476 176.746 176.600 -0.549 0.000 1.062 117 E CA 0.404 56.616 56.400 -0.314 0.000 0.867 117 E CB 0.144 29.620 29.700 -0.374 0.000 0.888 117 E HN 0.540 nan 8.360 nan 0.000 0.510 118 F N -0.640 119.261 119.950 -0.082 0.000 2.798 118 F HA 0.089 4.615 4.527 -0.000 0.000 0.328 118 F C 1.734 177.502 175.800 -0.053 0.000 1.098 118 F CA -0.155 57.808 58.000 -0.062 0.000 1.172 118 F CB 0.851 39.811 39.000 -0.066 0.000 1.072 118 F HN -0.074 nan 8.300 nan 0.000 0.555 119 S N -0.880 114.869 115.700 0.082 0.000 2.605 119 S HA 0.471 4.941 4.470 -0.000 0.000 0.217 119 S C 1.510 176.137 174.600 0.046 0.000 0.958 119 S CA 0.295 58.530 58.200 0.059 0.000 0.919 119 S CB -0.567 62.667 63.200 0.056 0.000 0.780 119 S HN 0.528 nan 8.310 nan 0.000 0.507 120 G N 3.264 112.079 108.800 0.024 0.000 2.622 120 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.307 120 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.307 120 G C 0.388 175.308 174.900 0.033 0.000 1.226 120 G CA 0.432 45.540 45.100 0.014 0.000 0.997 120 G HN 0.500 nan 8.290 nan 0.000 0.551 121 N N 0.516 119.222 118.700 0.011 0.000 2.314 121 N HA 0.195 4.935 4.740 -0.000 0.000 0.200 121 N C 0.431 175.923 175.510 -0.029 0.000 1.135 121 N CA 0.453 53.493 53.050 -0.017 0.000 0.835 121 N CB 0.678 39.142 38.487 -0.038 0.000 0.989 121 N HN 0.367 nan 8.380 nan 0.000 0.478 122 V N 3.444 123.371 119.914 0.021 0.000 2.427 122 V HA 0.168 4.288 4.120 -0.000 0.000 0.268 122 V C -2.064 174.074 176.094 0.074 0.000 1.046 122 V CA -1.383 60.929 62.300 0.021 0.000 0.970 122 V CB 0.935 32.775 31.823 0.028 0.000 1.001 122 V HN -0.054 nan 8.190 nan 0.000 0.476 123 P HA 0.135 nan 4.420 nan 0.000 0.271 123 P C -0.587 176.797 177.300 0.139 0.000 1.220 123 P CA 0.182 63.282 63.100 -0.000 0.000 0.768 123 P CB 0.874 32.502 31.700 -0.121 0.000 0.848 124 V N 4.644 124.759 119.914 0.334 0.000 2.483 124 V HA 0.567 4.687 4.120 -0.000 0.000 0.295 124 V C -1.208 174.946 176.094 0.099 0.000 1.035 124 V CA -0.782 61.589 62.300 0.118 0.000 0.896 124 V CB 1.061 32.892 31.823 0.015 0.000 0.986 124 V HN 0.146 nan 8.190 nan 0.000 0.447 125 L N 5.198 126.424 121.223 0.006 0.000 2.305 125 L HA 0.517 4.857 4.340 -0.000 0.000 0.284 125 L C 0.067 176.927 176.870 -0.017 0.000 1.013 125 L CA -0.269 54.587 54.840 0.027 0.000 0.819 125 L CB 1.295 43.370 42.059 0.027 0.000 1.227 125 L HN 0.805 nan 8.230 nan 0.000 0.417 126 N N 2.337 121.064 118.700 0.046 0.000 2.405 126 N HA 0.280 5.020 4.740 -0.000 0.000 0.260 126 N C 0.385 175.954 175.510 0.097 0.000 1.152 126 N CA 0.106 53.173 53.050 0.030 0.000 0.948 126 N CB 1.398 39.913 38.487 0.047 0.000 1.111 126 N HN 0.707 nan 8.380 nan 0.000 0.485 127 A N 2.615 125.433 122.820 -0.004 0.000 2.462 127 A HA 0.535 4.854 4.320 -0.000 0.000 0.261 127 A C 0.658 178.191 177.584 -0.084 0.000 1.323 127 A CA 0.191 52.277 52.037 0.081 0.000 0.913 127 A CB -0.852 18.107 19.000 -0.067 0.000 1.028 127 A HN 0.924 nan 8.150 nan 0.000 0.511 128 G N 0.784 109.528 108.800 -0.093 0.000 3.088 128 G HA2 0.305 4.265 3.960 -0.000 0.000 0.620 128 G HA3 0.305 4.265 3.960 -0.000 0.000 0.620 128 G C -1.375 173.476 174.900 -0.081 0.000 1.375 128 G CA -0.252 44.730 45.100 -0.196 0.000 1.016 128 G HN 0.621 nan 8.290 nan 0.000 0.590 129 D N 1.943 122.327 120.400 -0.027 0.000 2.346 129 D HA 0.568 5.208 4.640 -0.000 0.000 0.255 129 D C 1.066 177.379 176.300 0.021 0.000 1.276 129 D CA 0.607 54.609 54.000 0.004 0.000 0.941 129 D CB 0.706 41.500 40.800 -0.011 0.000 1.199 129 D HN 1.978 nan 8.370 nan 0.000 0.537 130 G N 2.837 111.654 108.800 0.028 0.000 2.566 130 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.280 130 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.280 130 G C 0.693 175.617 174.900 0.040 0.000 1.225 130 G CA 0.614 45.734 45.100 0.033 0.000 0.966 130 G HN 1.194 nan 8.290 nan 0.000 0.560 131 S N 0.664 116.398 115.700 0.056 0.000 2.622 131 S HA 0.276 4.746 4.470 -0.000 0.000 0.236 131 S C 1.099 175.762 174.600 0.104 0.000 0.956 131 S CA 0.948 59.200 58.200 0.087 0.000 0.971 131 S CB 0.319 63.589 63.200 0.116 0.000 0.782 131 S HN 0.843 nan 8.310 nan 0.000 0.468 132 N N 1.571 120.319 118.700 0.080 0.000 2.308 132 N HA 0.134 4.874 4.740 -0.000 0.000 0.224 132 N C 0.186 175.761 175.510 0.109 0.000 1.024 132 N CA 0.731 53.831 53.050 0.083 0.000 1.118 132 N CB 0.103 38.617 38.487 0.045 0.000 1.399 132 N HN 0.257 nan 8.380 nan 0.000 0.594 133 Q N -0.817 119.041 119.800 0.097 0.000 2.306 133 Q HA 0.263 4.603 4.340 -0.000 0.000 0.269 133 Q C -0.935 175.179 176.000 0.190 0.000 1.053 133 Q CA -0.356 55.525 55.803 0.131 0.000 0.879 133 Q CB 1.591 30.392 28.738 0.106 0.000 1.344 133 Q HN 0.611 nan 8.270 nan 0.000 0.464 134 H N 0.622 119.743 119.070 0.085 0.000 3.383 134 H HA 0.152 4.708 4.556 -0.000 0.000 0.204 134 H C -2.180 173.216 175.328 0.113 0.000 1.262 134 H CA -1.358 54.751 56.048 0.102 0.000 1.350 134 H CB 0.354 30.178 29.762 0.104 0.000 2.400 134 H HN 0.292 nan 8.280 nan 0.000 0.547 135 P HA -0.196 nan 4.420 nan 0.000 0.216 135 P C 1.394 178.758 177.300 0.107 0.000 1.150 135 P CA 2.166 65.350 63.100 0.140 0.000 0.843 135 P CB 0.073 31.860 31.700 0.145 0.000 0.787 136 T N -3.434 111.211 114.554 0.152 0.000 2.995 136 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 136 T C 2.086 176.768 174.700 -0.030 0.000 1.091 136 T CA 1.000 63.152 62.100 0.086 0.000 1.128 136 T CB -0.676 68.289 68.868 0.162 0.000 0.891 136 T HN 0.043 nan 8.240 nan 0.000 0.492 137 Q N 1.524 121.200 119.800 -0.207 0.000 2.123 137 Q HA -0.011 4.329 4.340 -0.000 0.000 0.199 137 Q C 2.244 178.193 176.000 -0.085 0.000 0.966 137 Q CA 1.967 57.585 55.803 -0.307 0.000 0.845 137 Q CB -0.974 27.216 28.738 -0.912 0.000 0.907 137 Q HN 0.550 nan 8.270 nan 0.000 0.439 138 T N 0.933 115.456 114.554 -0.052 0.000 2.777 138 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 138 T C 1.686 176.431 174.700 0.075 0.000 1.040 138 T CA 1.189 63.305 62.100 0.027 0.000 1.141 138 T CB -0.241 68.654 68.868 0.045 0.000 0.868 138 T HN 0.219 nan 8.240 nan 0.000 0.444 139 L N 0.952 122.219 121.223 0.073 0.000 2.079 139 L HA -0.113 4.226 4.340 -0.000 0.000 0.210 139 L C 2.465 179.414 176.870 0.131 0.000 1.081 139 L CA 1.205 56.105 54.840 0.101 0.000 0.752 139 L CB -0.686 41.416 42.059 0.072 0.000 0.896 139 L HN 0.344 nan 8.230 nan 0.000 0.433 140 L N -2.864 118.418 121.223 0.099 0.000 2.240 140 L HA -0.022 4.318 4.340 -0.000 0.000 0.211 140 L C 1.827 178.840 176.870 0.238 0.000 1.106 140 L CA 1.484 56.416 54.840 0.153 0.000 0.793 140 L CB -0.727 41.380 42.059 0.079 0.000 0.927 140 L HN 0.013 nan 8.230 nan 0.000 0.446 141 D N 0.754 121.273 120.400 0.198 0.000 2.117 141 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 141 D C 2.350 178.769 176.300 0.197 0.000 0.982 141 D CA 1.705 55.849 54.000 0.239 0.000 0.828 141 D CB -0.222 40.719 40.800 0.234 0.000 0.967 141 D HN 0.414 nan 8.370 nan 0.000 0.464 142 L N -0.190 121.127 121.223 0.156 0.000 2.017 142 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 142 L C 2.420 179.361 176.870 0.118 0.000 1.073 142 L CA 0.827 55.726 54.840 0.098 0.000 0.745 142 L CB -0.465 41.652 42.059 0.098 0.000 0.894 142 L HN -0.031 nan 8.230 nan 0.000 0.432 143 F N 0.723 120.710 119.950 0.062 0.000 2.161 143 F HA -0.253 4.273 4.527 -0.000 0.000 0.300 143 F C 2.420 178.274 175.800 0.089 0.000 1.089 143 F CA 1.949 59.991 58.000 0.070 0.000 1.282 143 F CB -0.245 38.815 39.000 0.100 0.000 1.010 143 F HN -0.069 nan 8.300 nan 0.000 0.485 144 T N 0.990 115.684 114.554 0.234 0.000 2.904 144 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 144 T C 2.060 176.793 174.700 0.054 0.000 1.059 144 T CA 1.578 63.798 62.100 0.201 0.000 1.137 144 T CB -0.245 68.829 68.868 0.343 0.000 0.879 144 T HN 0.265 nan 8.240 nan 0.000 0.467 145 I N 0.821 121.408 120.570 0.028 0.000 2.277 145 I HA -0.117 4.052 4.170 -0.000 0.000 0.243 145 I C 2.819 178.855 176.117 -0.134 0.000 1.094 145 I CA 1.058 62.334 61.300 -0.040 0.000 1.393 145 I CB -0.355 37.631 38.000 -0.023 0.000 1.078 145 I HN 0.252 nan 8.210 nan 0.000 0.417 146 Q N 1.300 120.999 119.800 -0.168 0.000 2.170 146 Q HA -0.282 4.058 4.340 -0.000 0.000 0.203 146 Q C 2.037 177.881 176.000 -0.260 0.000 0.976 146 Q CA 1.898 57.572 55.803 -0.215 0.000 0.858 146 Q CB -0.013 28.600 28.738 -0.208 0.000 0.907 146 Q HN 0.553 nan 8.270 nan 0.000 0.433 147 E N -0.160 119.832 120.200 -0.347 0.000 2.047 147 E HA -0.159 4.190 4.350 -0.000 0.000 0.191 147 E C 1.809 178.266 176.600 -0.237 0.000 0.987 147 E CA 1.860 58.050 56.400 -0.349 0.000 0.799 147 E CB -0.054 29.380 29.700 -0.443 0.000 0.752 147 E HN 0.519 nan 8.360 nan 0.000 0.449 148 T N -1.930 112.477 114.554 -0.245 0.000 3.043 148 T HA 0.019 4.369 4.350 -0.000 0.000 0.263 148 T C 1.565 176.115 174.700 -0.250 0.000 1.094 148 T CA 0.365 62.271 62.100 -0.324 0.000 1.127 148 T CB 0.264 68.819 68.868 -0.522 0.000 0.905 148 T HN 0.055 nan 8.240 nan 0.000 0.490 149 Q N 0.362 120.043 119.800 -0.199 0.000 2.280 149 Q HA 0.328 4.668 4.340 -0.000 0.000 0.228 149 Q C 1.769 177.683 176.000 -0.144 0.000 0.857 149 Q CA 0.664 56.371 55.803 -0.161 0.000 0.939 149 Q CB 0.495 29.146 28.738 -0.145 0.000 1.114 149 Q HN 0.701 nan 8.270 nan 0.000 0.514 150 G N 2.743 111.450 108.800 -0.154 0.000 2.155 150 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 150 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 150 G C 0.187 175.013 174.900 -0.123 0.000 0.983 150 G CA 0.922 45.943 45.100 -0.132 0.000 0.676 150 G HN 0.445 nan 8.290 nan 0.000 0.528 151 R N -2.509 117.903 120.500 -0.147 0.000 2.774 151 R HA 0.605 4.945 4.340 -0.000 0.000 0.279 151 R C -0.432 175.734 176.300 -0.224 0.000 1.022 151 R CA -0.963 55.045 56.100 -0.153 0.000 0.855 151 R CB 0.087 30.317 30.300 -0.117 0.000 1.279 151 R HN 0.245 nan 8.270 nan 0.000 0.485 152 L N -0.208 120.834 121.223 -0.302 0.000 3.184 152 L HA 0.416 4.756 4.340 -0.000 0.000 0.283 152 L C -0.733 175.934 176.870 -0.338 0.000 1.218 152 L CA -0.254 54.281 54.840 -0.508 0.000 1.028 152 L CB 0.644 41.991 42.059 -1.186 0.000 1.400 152 L HN 0.520 nan 8.230 nan 0.000 0.591 153 D N 0.380 120.686 120.400 -0.156 0.000 2.342 153 D HA 0.257 4.897 4.640 -0.000 0.000 0.243 153 D C -0.281 175.955 176.300 -0.107 0.000 1.019 153 D CA -0.517 53.452 54.000 -0.051 0.000 0.864 153 D CB 1.511 42.325 40.800 0.024 0.000 1.315 153 D HN -0.048 nan 8.370 nan 0.000 0.468 154 N N 0.244 118.876 118.700 -0.114 0.000 2.688 154 N HA -0.197 4.543 4.740 -0.000 0.000 0.258 154 N C -1.050 174.287 175.510 -0.288 0.000 1.016 154 N CA 0.447 53.386 53.050 -0.184 0.000 0.747 154 N CB -1.047 37.358 38.487 -0.137 0.000 0.895 154 N HN 0.343 nan 8.380 nan 0.000 0.543 155 L N 0.345 121.375 121.223 -0.320 0.000 2.333 155 L HA 0.465 4.805 4.340 -0.000 0.000 0.269 155 L C 0.215 176.841 176.870 -0.407 0.000 1.010 155 L CA -0.954 53.684 54.840 -0.336 0.000 0.818 155 L CB 1.288 43.211 42.059 -0.227 0.000 1.306 155 L HN 0.304 nan 8.230 nan 0.000 0.430 156 H N 2.213 121.241 119.070 -0.070 0.000 2.641 156 H HA 0.366 4.922 4.556 -0.000 0.000 0.295 156 H C -0.947 174.406 175.328 0.043 0.000 1.070 156 H CA -0.311 55.761 56.048 0.041 0.000 1.257 156 H CB 1.429 31.261 29.762 0.117 0.000 1.393 156 H HN 0.106 nan 8.280 nan 0.000 0.464 157 V N 2.765 122.734 119.914 0.090 0.000 2.378 157 V HA 0.517 4.637 4.120 -0.000 0.000 0.288 157 V C 0.345 176.622 176.094 0.305 0.000 1.016 157 V CA -0.903 61.467 62.300 0.116 0.000 0.840 157 V CB 1.366 33.176 31.823 -0.021 0.000 0.994 157 V HN 0.838 nan 8.190 nan 0.000 0.431 158 A N 6.611 129.613 122.820 0.302 0.000 2.317 158 A HA 0.934 5.254 4.320 -0.000 0.000 0.327 158 A C -0.459 177.330 177.584 0.341 0.000 1.178 158 A CA -0.575 51.661 52.037 0.331 0.000 0.817 158 A CB 0.972 20.063 19.000 0.152 0.000 1.189 158 A HN 0.813 nan 8.150 nan 0.000 0.489 159 M N 2.684 122.530 119.600 0.410 0.000 2.253 159 M HA 0.475 4.955 4.480 -0.000 0.000 0.314 159 M C -1.238 175.264 176.300 0.337 0.000 1.019 159 M CA -0.559 54.983 55.300 0.404 0.000 0.932 159 M CB 2.099 34.968 32.600 0.447 0.000 1.606 159 M HN 0.377 nan 8.290 nan 0.000 0.430 160 V N 1.956 122.020 119.914 0.250 0.000 2.680 160 V HA 0.993 5.113 4.120 -0.000 0.000 0.309 160 V C 0.396 176.547 176.094 0.096 0.000 1.052 160 V CA -0.086 62.332 62.300 0.197 0.000 0.908 160 V CB 1.454 33.400 31.823 0.206 0.000 1.001 160 V HN 1.134 nan 8.190 nan 0.000 0.431 161 G N 3.595 112.399 108.800 0.007 0.000 2.358 161 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.198 161 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.198 161 G C -0.707 174.109 174.900 -0.140 0.000 1.220 161 G CA -0.034 45.014 45.100 -0.087 0.000 1.187 161 G HN 0.804 nan 8.290 nan 0.000 0.544 162 D N 1.764 122.123 120.400 -0.068 0.000 2.508 162 D HA 0.391 5.031 4.640 -0.000 0.000 0.224 162 D C 1.873 178.142 176.300 -0.051 0.000 1.171 162 D CA -0.148 53.832 54.000 -0.034 0.000 1.006 162 D CB -0.414 40.417 40.800 0.052 0.000 1.073 162 D HN 0.418 nan 8.370 nan 0.000 0.513 163 L N 2.198 123.363 121.223 -0.096 0.000 2.313 163 L HA -0.000 4.339 4.340 -0.000 0.000 0.214 163 L C 2.350 179.175 176.870 -0.076 0.000 1.119 163 L CA 0.360 55.125 54.840 -0.126 0.000 0.809 163 L CB -0.169 41.771 42.059 -0.198 0.000 0.933 163 L HN 0.287 nan 8.230 nan 0.000 0.449 164 K N 0.436 120.757 120.400 -0.132 0.000 2.025 164 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 164 K C 1.797 178.261 176.600 -0.227 0.000 1.049 164 K CA 1.695 57.834 56.287 -0.246 0.000 0.933 164 K CB -0.040 32.166 32.500 -0.489 0.000 0.714 164 K HN 0.173 nan 8.250 nan 0.000 0.438 165 Y N -0.099 120.216 120.300 0.024 0.000 2.481 165 Y HA 0.267 4.817 4.550 -0.000 0.000 0.258 165 Y C 1.051 176.862 175.900 -0.149 0.000 1.103 165 Y CA -0.036 58.065 58.100 0.001 0.000 1.287 165 Y CB 0.175 38.637 38.460 0.004 0.000 1.108 165 Y HN 0.030 nan 8.280 nan 0.000 0.529 166 G N 1.914 110.625 108.800 -0.149 0.000 2.298 166 G HA2 0.078 4.038 3.960 -0.000 0.000 0.263 166 G HA3 0.078 4.038 3.960 -0.000 0.000 0.263 166 G C 1.088 175.686 174.900 -0.503 0.000 1.229 166 G CA -0.396 44.570 45.100 -0.224 0.000 0.976 166 G HN 0.504 nan 8.290 nan 0.000 0.459 167 R N 1.074 121.461 120.500 -0.189 0.000 2.148 167 R HA -0.090 4.250 4.340 -0.000 0.000 0.223 167 R C 2.025 178.311 176.300 -0.023 0.000 1.088 167 R CA 1.697 57.743 56.100 -0.091 0.000 0.985 167 R CB -0.587 29.758 30.300 0.075 0.000 0.880 167 R HN 0.522 nan 8.270 nan 0.000 0.451 168 T N -0.541 114.022 114.554 0.015 0.000 2.896 168 T HA -0.032 4.318 4.350 -0.000 0.000 0.263 168 T C 2.121 176.795 174.700 -0.043 0.000 1.050 168 T CA 0.943 63.073 62.100 0.049 0.000 1.140 168 T CB -0.377 68.574 68.868 0.139 0.000 0.877 168 T HN 0.177 nan 8.240 nan 0.000 0.457 169 V N -0.247 119.611 119.914 -0.093 0.000 2.427 169 V HA -0.096 4.024 4.120 -0.000 0.000 0.248 169 V C 2.410 178.457 176.094 -0.079 0.000 1.051 169 V CA 1.632 63.853 62.300 -0.131 0.000 1.048 169 V CB -1.577 30.192 31.823 -0.090 0.000 0.666 169 V HN 0.597 nan 8.190 nan 0.000 0.456 170 H N 0.522 119.526 119.070 -0.110 0.000 2.321 170 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 170 H C 2.759 178.030 175.328 -0.095 0.000 1.087 170 H CA 1.517 57.479 56.048 -0.143 0.000 1.319 170 H CB -0.043 29.680 29.762 -0.066 0.000 1.379 170 H HN 0.495 nan 8.280 nan 0.000 0.501 171 S N 0.471 116.226 115.700 0.093 0.000 2.382 171 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 171 S C 2.084 176.699 174.600 0.025 0.000 1.027 171 S CA 0.872 59.110 58.200 0.064 0.000 0.991 171 S CB -0.248 62.998 63.200 0.077 0.000 0.823 171 S HN 0.225 nan 8.310 nan 0.000 0.469 172 L N 1.440 122.644 121.223 -0.031 0.000 2.093 172 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 172 L C 2.350 179.233 176.870 0.021 0.000 1.085 172 L CA 2.110 56.922 54.840 -0.045 0.000 0.755 172 L CB -1.332 40.589 42.059 -0.230 0.000 0.904 172 L HN 0.251 nan 8.230 nan 0.000 0.435 173 T N -0.698 113.833 114.554 -0.039 0.000 2.708 173 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 173 T C 1.833 176.494 174.700 -0.064 0.000 1.037 173 T CA 1.432 63.452 62.100 -0.133 0.000 1.146 173 T CB -0.158 68.516 68.868 -0.323 0.000 0.865 173 T HN 0.396 nan 8.240 nan 0.000 0.435 174 Q N 0.733 120.508 119.800 -0.042 0.000 2.061 174 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 174 Q C 2.778 178.825 176.000 0.078 0.000 0.984 174 Q CA 1.715 57.519 55.803 0.002 0.000 0.846 174 Q CB -0.648 28.101 28.738 0.017 0.000 0.902 174 Q HN 0.573 nan 8.270 nan 0.000 0.421 175 A N 1.234 124.121 122.820 0.111 0.000 1.851 175 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 175 A C 2.251 180.025 177.584 0.317 0.000 1.195 175 A CA 1.434 53.582 52.037 0.186 0.000 0.622 175 A CB -0.963 18.140 19.000 0.171 0.000 0.831 175 A HN 0.332 nan 8.150 nan 0.000 0.444 176 L N -0.712 120.705 121.223 0.323 0.000 2.187 176 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 176 L C 2.813 179.956 176.870 0.456 0.000 1.100 176 L CA 0.821 55.914 54.840 0.421 0.000 0.765 176 L CB -0.482 41.820 42.059 0.406 0.000 0.904 176 L HN 0.459 nan 8.230 nan 0.000 0.437 177 A N -0.234 122.790 122.820 0.340 0.000 2.216 177 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 177 A C 2.021 179.692 177.584 0.144 0.000 1.160 177 A CA 0.964 53.148 52.037 0.245 0.000 0.725 177 A CB -0.280 18.794 19.000 0.124 0.000 0.784 177 A HN 0.339 nan 8.150 nan 0.000 0.472 178 K N -1.406 119.062 120.400 0.115 0.000 2.404 178 K HA 0.268 4.588 4.320 -0.000 0.000 0.194 178 K C -0.788 175.591 176.600 -0.368 0.000 1.023 178 K CA -0.013 56.197 56.287 -0.129 0.000 1.094 178 K CB 0.166 32.535 32.500 -0.218 0.000 0.841 178 K HN 0.468 nan 8.250 nan 0.000 0.523 179 F N 0.433 120.417 119.950 0.056 0.000 2.613 179 F HA 0.276 4.803 4.527 -0.000 0.000 0.342 179 F C 0.170 175.985 175.800 0.025 0.000 1.066 179 F CA -1.297 56.723 58.000 0.033 0.000 1.002 179 F CB 1.038 40.051 39.000 0.023 0.000 1.319 179 F HN -0.171 nan 8.300 nan 0.000 0.495 180 D N -0.434 120.089 120.400 0.204 0.000 2.193 180 D HA 0.397 5.037 4.640 -0.000 0.000 0.249 180 D C 0.842 177.169 176.300 0.045 0.000 1.034 180 D CA 0.149 54.207 54.000 0.096 0.000 0.902 180 D CB 1.350 42.188 40.800 0.062 0.000 1.182 180 D HN 0.788 nan 8.370 nan 0.000 0.436 181 G N 1.555 110.365 108.800 0.018 0.000 2.212 181 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.267 181 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.267 181 G C 0.236 175.076 174.900 -0.099 0.000 1.002 181 G CA -0.061 45.020 45.100 -0.032 0.000 0.729 181 G HN 0.500 nan 8.290 nan 0.000 0.517 182 N N -0.198 118.438 118.700 -0.107 0.000 2.508 182 N HA 0.471 5.210 4.740 -0.000 0.000 0.264 182 N C 0.340 175.635 175.510 -0.359 0.000 1.216 182 N CA 0.013 52.892 53.050 -0.286 0.000 0.943 182 N CB 1.093 39.376 38.487 -0.341 0.000 1.113 182 N HN 0.403 nan 8.380 nan 0.000 0.447 183 R N 1.548 121.763 120.500 -0.476 0.000 2.480 183 R HA 0.410 4.750 4.340 -0.000 0.000 0.306 183 R C -1.633 174.303 176.300 -0.606 0.000 0.958 183 R CA -0.419 55.449 56.100 -0.387 0.000 0.861 183 R CB 0.084 30.302 30.300 -0.137 0.000 1.171 183 R HN 0.339 nan 8.270 nan 0.000 0.445 184 F N 4.032 123.791 119.950 -0.318 0.000 2.425 184 F HA 0.471 4.998 4.527 -0.000 0.000 0.331 184 F C -0.473 174.894 175.800 -0.722 0.000 1.085 184 F CA -0.434 57.304 58.000 -0.437 0.000 1.028 184 F CB 1.378 40.059 39.000 -0.531 0.000 1.177 184 F HN 0.388 nan 8.300 nan 0.000 0.487 185 Y N 2.215 122.454 120.300 -0.102 0.000 2.349 185 Y HA 0.439 4.989 4.550 -0.000 0.000 0.324 185 Y C -1.155 174.783 175.900 0.062 0.000 1.005 185 Y CA -1.086 57.025 58.100 0.019 0.000 1.240 185 Y CB 0.755 39.257 38.460 0.070 0.000 1.117 185 Y HN 0.295 nan 8.280 nan 0.000 0.463 186 F N 4.444 124.650 119.950 0.427 0.000 2.391 186 F HA 0.517 5.044 4.527 -0.000 0.000 0.359 186 F C -0.001 175.973 175.800 0.291 0.000 1.122 186 F CA -1.622 56.544 58.000 0.276 0.000 1.120 186 F CB 0.673 39.759 39.000 0.143 0.000 1.142 186 F HN 0.271 nan 8.300 nan 0.000 0.483 187 I N 3.795 124.638 120.570 0.455 0.000 2.420 187 I HA 0.715 4.885 4.170 -0.000 0.000 0.282 187 I C -0.247 176.074 176.117 0.341 0.000 1.019 187 I CA -0.421 61.137 61.300 0.431 0.000 1.130 187 I CB 0.992 39.234 38.000 0.404 0.000 1.262 187 I HN 0.687 nan 8.210 nan 0.000 0.454 188 A N 7.098 130.056 122.820 0.231 0.000 2.609 188 A HA 0.901 5.221 4.320 -0.000 0.000 0.291 188 A C -2.990 174.381 177.584 -0.356 0.000 1.096 188 A CA -1.490 50.366 52.037 -0.302 0.000 0.684 188 A CB 1.568 20.459 19.000 -0.181 0.000 1.282 188 A HN 0.343 nan 8.150 nan 0.000 0.412 189 P HA 0.226 nan 4.420 nan 0.000 0.271 189 P C -0.242 177.024 177.300 -0.056 0.000 1.218 189 P CA -0.054 62.907 63.100 -0.232 0.000 0.780 189 P CB 0.579 32.111 31.700 -0.281 0.000 0.901 190 D N 1.797 122.224 120.400 0.044 0.000 2.158 190 D HA -0.181 4.458 4.640 -0.000 0.000 0.197 190 D C 1.797 178.100 176.300 0.006 0.000 0.995 190 D CA 1.821 55.842 54.000 0.036 0.000 0.846 190 D CB -0.635 40.199 40.800 0.057 0.000 0.941 190 D HN 0.388 nan 8.370 nan 0.000 0.456 191 A N -0.280 122.545 122.820 0.008 0.000 2.119 191 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 191 A C 1.665 179.248 177.584 -0.001 0.000 1.153 191 A CA 0.551 52.599 52.037 0.017 0.000 0.692 191 A CB -0.143 18.885 19.000 0.047 0.000 0.799 191 A HN 0.249 nan 8.150 nan 0.000 0.458 192 L N -0.444 120.750 121.223 -0.049 0.000 3.288 192 L HA 0.360 4.699 4.340 -0.000 0.000 0.293 192 L C 0.686 177.475 176.870 -0.135 0.000 1.294 192 L CA -0.532 54.260 54.840 -0.080 0.000 1.006 192 L CB 0.295 42.323 42.059 -0.052 0.000 1.407 192 L HN 0.283 nan 8.230 nan 0.000 0.592 193 A N 0.620 123.367 122.820 -0.122 0.000 2.466 193 A HA 0.247 4.567 4.320 -0.000 0.000 0.238 193 A C 0.277 177.732 177.584 -0.214 0.000 1.074 193 A CA -0.297 51.661 52.037 -0.131 0.000 0.774 193 A CB 0.206 19.156 19.000 -0.082 0.000 1.015 193 A HN 0.329 nan 8.150 nan 0.000 0.498 194 M N 3.685 123.102 119.600 -0.306 0.000 2.260 194 M HA 0.169 4.649 4.480 -0.000 0.000 0.348 194 M C -1.902 174.127 176.300 -0.452 0.000 1.342 194 M CA -1.548 53.449 55.300 -0.504 0.000 1.040 194 M CB -0.066 31.933 32.600 -1.002 0.000 1.810 194 M HN 0.465 nan 8.290 nan 0.000 0.453 195 P HA -0.035 nan 4.420 nan 0.000 0.268 195 P C -0.460 176.589 177.300 -0.418 0.000 1.205 195 P CA 0.016 62.903 63.100 -0.354 0.000 0.771 195 P CB 0.581 32.140 31.700 -0.236 0.000 0.858 196 Q N 3.565 123.235 119.800 -0.216 0.000 2.152 196 Q HA -0.235 4.104 4.340 -0.000 0.000 0.206 196 Q C 1.969 177.861 176.000 -0.179 0.000 0.985 196 Q CA 2.183 57.877 55.803 -0.183 0.000 0.863 196 Q CB -1.281 27.417 28.738 -0.068 0.000 0.904 196 Q HN 0.638 nan 8.270 nan 0.000 0.422 197 Y N -1.731 118.434 120.300 -0.225 0.000 2.274 197 Y HA -0.077 4.473 4.550 -0.000 0.000 0.290 197 Y C 1.629 177.386 175.900 -0.239 0.000 1.145 197 Y CA 0.693 58.673 58.100 -0.199 0.000 1.203 197 Y CB -0.524 37.826 38.460 -0.183 0.000 0.984 197 Y HN 0.067 nan 8.280 nan 0.000 0.533 198 I N 1.055 121.027 120.570 -0.996 0.000 2.252 198 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 198 I C 2.372 178.144 176.117 -0.576 0.000 1.102 198 I CA 1.160 61.944 61.300 -0.860 0.000 1.385 198 I CB -1.067 36.325 38.000 -1.013 0.000 1.064 198 I HN 0.395 nan 8.210 nan 0.000 0.414 199 L N 0.104 120.964 121.223 -0.606 0.000 2.083 199 L HA -0.202 4.137 4.340 -0.000 0.000 0.209 199 L C 2.187 178.920 176.870 -0.229 0.000 1.083 199 L CA 1.152 55.611 54.840 -0.635 0.000 0.752 199 L CB -0.776 40.840 42.059 -0.738 0.000 0.899 199 L HN 0.201 nan 8.230 nan 0.000 0.433 200 D N 0.029 120.344 120.400 -0.142 0.000 2.097 200 D HA -0.214 4.426 4.640 -0.000 0.000 0.195 200 D C 2.202 178.494 176.300 -0.013 0.000 0.989 200 D CA 1.131 55.119 54.000 -0.019 0.000 0.827 200 D CB -0.197 40.600 40.800 -0.004 0.000 0.966 200 D HN 0.188 nan 8.370 nan 0.000 0.456 201 M N 0.745 120.304 119.600 -0.068 0.000 2.106 201 M HA -0.177 4.303 4.480 -0.000 0.000 0.259 201 M C 2.077 178.369 176.300 -0.013 0.000 1.068 201 M CA 1.278 56.550 55.300 -0.047 0.000 1.100 201 M CB -0.445 32.097 32.600 -0.097 0.000 1.351 201 M HN 0.016 nan 8.290 nan 0.000 0.404 202 L N -0.389 120.814 121.223 -0.033 0.000 2.027 202 L HA -0.238 4.102 4.340 -0.000 0.000 0.206 202 L C 2.195 179.178 176.870 0.189 0.000 1.074 202 L CA 1.227 56.119 54.840 0.086 0.000 0.745 202 L CB -1.090 41.018 42.059 0.082 0.000 0.898 202 L HN 0.255 nan 8.230 nan 0.000 0.433 203 D N 0.349 120.883 120.400 0.223 0.000 2.092 203 D HA -0.232 4.408 4.640 -0.000 0.000 0.193 203 D C 2.014 178.383 176.300 0.114 0.000 0.994 203 D CA 1.346 55.470 54.000 0.206 0.000 0.828 203 D CB -0.151 40.768 40.800 0.198 0.000 0.963 203 D HN 0.280 nan 8.370 nan 0.000 0.450 204 E N 0.320 120.568 120.200 0.081 0.000 2.187 204 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 204 E C 1.384 178.015 176.600 0.051 0.000 1.004 204 E CA 1.184 57.616 56.400 0.053 0.000 0.813 204 E CB 0.114 29.836 29.700 0.037 0.000 0.736 204 E HN 0.215 nan 8.360 nan 0.000 0.468 205 K N -1.542 118.898 120.400 0.066 0.000 2.358 205 K HA 0.181 4.501 4.320 -0.000 0.000 0.197 205 K C 0.624 177.267 176.600 0.072 0.000 1.025 205 K CA 0.441 56.765 56.287 0.063 0.000 1.104 205 K CB 1.091 33.632 32.500 0.068 0.000 0.855 205 K HN 0.184 nan 8.250 nan 0.000 0.531 206 G N 2.378 111.226 108.800 0.080 0.000 2.221 206 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.265 206 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.265 206 G C -0.027 174.924 174.900 0.085 0.000 1.041 206 G CA -0.040 45.101 45.100 0.068 0.000 0.807 206 G HN 0.260 nan 8.290 nan 0.000 0.502 207 I N 0.827 121.484 120.570 0.145 0.000 2.353 207 I HA 0.561 4.731 4.170 -0.000 0.000 0.293 207 I C 0.922 177.172 176.117 0.223 0.000 0.992 207 I CA -0.564 60.852 61.300 0.193 0.000 1.268 207 I CB 1.687 39.862 38.000 0.291 0.000 1.387 207 I HN 0.287 nan 8.210 nan 0.000 0.478 208 A N 8.438 131.328 122.820 0.117 0.000 2.363 208 A HA 0.580 4.900 4.320 -0.000 0.000 0.270 208 A C -0.760 176.877 177.584 0.089 0.000 1.121 208 A CA -0.266 51.768 52.037 -0.006 0.000 0.800 208 A CB 0.390 19.338 19.000 -0.087 0.000 1.052 208 A HN 0.862 nan 8.150 nan 0.000 0.493 209 W N 0.551 121.804 121.300 -0.079 0.000 3.137 209 W HA 0.679 5.339 4.660 -0.000 0.000 0.324 209 W C -0.990 175.433 176.519 -0.160 0.000 1.253 209 W CA -0.325 56.910 57.345 -0.184 0.000 1.183 209 W CB 0.807 30.185 29.460 -0.136 0.000 1.424 209 W HN 1.226 nan 8.180 nan 0.000 0.566 210 S N 0.717 116.477 115.700 0.101 0.000 2.565 210 S HA 0.706 5.176 4.470 -0.000 0.000 0.269 210 S C -1.448 173.258 174.600 0.177 0.000 1.153 210 S CA -1.059 57.147 58.200 0.009 0.000 0.835 210 S CB 1.986 65.096 63.200 -0.151 0.000 1.122 210 S HN 0.545 nan 8.310 nan 0.000 0.462 211 L N 2.718 123.993 121.223 0.087 0.000 2.307 211 L HA 0.608 4.948 4.340 -0.000 0.000 0.282 211 L C -0.178 176.583 176.870 -0.182 0.000 1.051 211 L CA -0.596 54.325 54.840 0.135 0.000 0.804 211 L CB 0.871 43.055 42.059 0.208 0.000 1.197 211 L HN 0.701 nan 8.230 nan 0.000 0.431 212 H N 0.799 120.010 119.070 0.236 0.000 2.821 212 H HA 0.273 4.828 4.556 -0.000 0.000 0.373 212 H C 0.151 175.583 175.328 0.173 0.000 1.165 212 H CA -0.599 55.556 56.048 0.178 0.000 1.154 212 H CB 2.344 32.208 29.762 0.169 0.000 1.765 212 H HN 0.564 nan 8.280 nan 0.000 0.549 213 S N 1.371 117.207 115.700 0.227 0.000 2.345 213 S HA -0.053 4.417 4.470 -0.000 0.000 0.219 213 S C 0.952 175.573 174.600 0.034 0.000 1.031 213 S CA 1.006 59.284 58.200 0.130 0.000 0.984 213 S CB 0.119 63.358 63.200 0.066 0.000 0.874 213 S HN 0.723 nan 8.310 nan 0.000 0.451 214 S N -0.635 115.078 115.700 0.021 0.000 2.667 214 S HA 0.601 5.070 4.470 -0.000 0.000 0.292 214 S C 0.743 175.327 174.600 -0.027 0.000 1.126 214 S CA -0.853 57.300 58.200 -0.079 0.000 0.881 214 S CB 0.774 63.901 63.200 -0.121 0.000 1.132 214 S HN 0.131 nan 8.310 nan 0.000 0.492 215 I N 1.102 121.643 120.570 -0.048 0.000 2.179 215 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 215 I C 2.818 178.871 176.117 -0.106 0.000 1.088 215 I CA 1.817 63.085 61.300 -0.052 0.000 1.357 215 I CB -0.466 37.514 38.000 -0.033 0.000 1.051 215 I HN 0.974 nan 8.210 nan 0.000 0.409 216 E N 1.416 121.563 120.200 -0.089 0.000 2.208 216 E HA -0.335 4.014 4.350 -0.000 0.000 0.202 216 E C 1.983 178.516 176.600 -0.111 0.000 1.014 216 E CA 1.797 58.143 56.400 -0.089 0.000 0.819 216 E CB -0.079 29.594 29.700 -0.046 0.000 0.735 216 E HN 0.539 nan 8.360 nan 0.000 0.469 217 E N -0.414 119.722 120.200 -0.107 0.000 2.051 217 E HA -0.146 4.203 4.350 -0.000 0.000 0.192 217 E C 1.967 178.415 176.600 -0.254 0.000 0.991 217 E CA 1.334 57.662 56.400 -0.120 0.000 0.799 217 E CB 0.169 29.846 29.700 -0.038 0.000 0.748 217 E HN 0.232 nan 8.360 nan 0.000 0.449 218 V N 0.272 119.958 119.914 -0.381 0.000 3.590 218 V HA -0.057 4.062 4.120 -0.000 0.000 0.265 218 V C 1.833 177.645 176.094 -0.470 0.000 1.239 218 V CA 0.632 62.583 62.300 -0.581 0.000 1.117 218 V CB 0.102 31.377 31.823 -0.914 0.000 0.818 218 V HN 0.307 nan 8.190 nan 0.000 0.451 219 M N 2.295 121.700 119.600 -0.326 0.000 2.609 219 M HA -0.282 4.197 4.480 -0.000 0.000 0.261 219 M C 2.038 178.163 176.300 -0.292 0.000 1.061 219 M CA 3.009 58.138 55.300 -0.285 0.000 1.068 219 M CB -1.290 31.154 32.600 -0.261 0.000 1.258 219 M HN 0.372 nan 8.290 nan 0.000 0.471 220 A N -1.541 121.117 122.820 -0.270 0.000 2.204 220 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 220 A C 1.848 179.295 177.584 -0.228 0.000 1.165 220 A CA 2.143 54.044 52.037 -0.227 0.000 0.671 220 A CB -0.839 18.052 19.000 -0.182 0.000 0.792 220 A HN 0.802 nan 8.150 nan 0.000 0.473 221 E N -0.831 119.186 120.200 -0.306 0.000 2.676 221 E HA 0.168 4.518 4.350 -0.000 0.000 0.222 221 E C -0.454 175.968 176.600 -0.297 0.000 0.968 221 E CA -0.023 56.178 56.400 -0.333 0.000 1.090 221 E CB 1.071 30.509 29.700 -0.438 0.000 1.066 221 E HN 0.482 nan 8.360 nan 0.000 0.496 222 V N -0.928 118.838 119.914 -0.248 0.000 2.567 222 V HA 0.272 4.392 4.120 -0.000 0.000 0.289 222 V C 0.553 176.631 176.094 -0.027 0.000 1.049 222 V CA -0.434 61.800 62.300 -0.111 0.000 0.969 222 V CB 1.729 33.460 31.823 -0.153 0.000 0.995 222 V HN -0.071 nan 8.190 nan 0.000 0.471 223 D N 2.189 122.615 120.400 0.042 0.000 2.323 223 D HA 0.221 4.861 4.640 -0.000 0.000 0.218 223 D C 0.279 176.578 176.300 -0.003 0.000 0.973 223 D CA 1.068 55.071 54.000 0.005 0.000 0.890 223 D CB 0.705 41.500 40.800 -0.008 0.000 1.011 223 D HN 0.396 nan 8.370 nan 0.000 0.499 224 I N 1.996 122.586 120.570 0.034 0.000 2.439 224 I HA 0.182 4.351 4.170 -0.000 0.000 0.285 224 I C -0.669 175.519 176.117 0.118 0.000 1.021 224 I CA -0.869 60.476 61.300 0.076 0.000 1.091 224 I CB 2.038 40.103 38.000 0.107 0.000 1.242 224 I HN -0.150 nan 8.210 nan 0.000 0.439 225 L N 8.543 129.829 121.223 0.104 0.000 2.314 225 L HA 0.349 4.688 4.340 -0.000 0.000 0.275 225 L C -1.079 175.889 176.870 0.164 0.000 1.068 225 L CA -0.295 54.612 54.840 0.112 0.000 0.894 225 L CB 0.249 42.333 42.059 0.043 0.000 1.275 225 L HN 0.384 nan 8.230 nan 0.000 0.432 226 Y N 5.794 126.157 120.300 0.105 0.000 2.504 226 Y HA 0.422 4.972 4.550 -0.000 0.000 0.351 226 Y C -0.068 175.860 175.900 0.047 0.000 0.988 226 Y CA -0.321 57.836 58.100 0.094 0.000 1.239 226 Y CB 0.433 38.962 38.460 0.115 0.000 1.128 226 Y HN 0.483 nan 8.280 nan 0.000 0.525 227 M N 4.567 124.037 119.600 -0.216 0.000 2.409 227 M HA 0.405 4.884 4.480 -0.000 0.000 0.329 227 M C 0.060 175.978 176.300 -0.636 0.000 1.180 227 M CA -0.271 54.895 55.300 -0.224 0.000 1.053 227 M CB 1.407 33.956 32.600 -0.085 0.000 1.586 227 M HN 0.680 nan 8.290 nan 0.000 0.461 228 T N -0.447 113.841 114.554 -0.443 0.000 2.843 228 T HA 0.716 5.066 4.350 -0.000 0.000 0.302 228 T C -0.592 174.033 174.700 -0.125 0.000 1.232 228 T CA -1.251 60.559 62.100 -0.483 0.000 1.009 228 T CB 2.095 70.890 68.868 -0.121 0.000 1.254 228 T HN 0.807 nan 8.240 nan 0.000 0.504 229 R N 0.283 120.817 120.500 0.057 0.000 2.459 229 R HA 0.683 5.023 4.340 -0.000 0.000 0.281 229 R C -1.037 175.322 176.300 0.098 0.000 1.050 229 R CA -0.846 55.346 56.100 0.152 0.000 1.055 229 R CB 0.796 31.209 30.300 0.188 0.000 1.045 229 R HN 0.396 nan 8.270 nan 0.000 0.495 230 V N 3.749 123.737 119.914 0.123 0.000 2.240 230 V HA 0.117 4.237 4.120 -0.000 0.000 0.265 230 V C -0.005 176.211 176.094 0.204 0.000 1.073 230 V CA -0.569 61.799 62.300 0.114 0.000 0.857 230 V CB 0.535 32.390 31.823 0.053 0.000 1.114 230 V HN 0.789 nan 8.190 nan 0.000 0.469 231 Q N 3.358 123.239 119.800 0.135 0.000 2.239 231 Q HA -0.037 4.303 4.340 -0.000 0.000 0.286 231 Q C 1.444 177.519 176.000 0.126 0.000 1.102 231 Q CA 0.069 55.934 55.803 0.105 0.000 0.936 231 Q CB 0.682 29.447 28.738 0.044 0.000 1.127 231 Q HN 0.819 nan 8.270 nan 0.000 0.380 232 K N 2.609 123.053 120.400 0.072 0.000 2.218 232 K HA -0.234 4.086 4.320 -0.000 0.000 0.205 232 K C 0.799 177.399 176.600 0.000 0.000 1.046 232 K CA 1.655 57.923 56.287 -0.031 0.000 0.933 232 K CB 0.074 32.303 32.500 -0.453 0.000 0.728 232 K HN 0.520 nan 8.250 nan 0.000 0.454 233 E N 0.974 121.163 120.200 -0.018 0.000 2.209 233 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 233 E C 1.610 178.203 176.600 -0.012 0.000 0.993 233 E CA 0.901 57.287 56.400 -0.023 0.000 0.819 233 E CB -0.075 29.604 29.700 -0.035 0.000 0.745 233 E HN 0.417 nan 8.360 nan 0.000 0.477 234 R N 0.140 120.644 120.500 0.008 0.000 2.320 234 R HA 0.209 4.548 4.340 -0.000 0.000 0.211 234 R C 0.359 176.699 176.300 0.067 0.000 0.931 234 R CA 0.158 56.259 56.100 0.002 0.000 1.071 234 R CB 0.226 30.520 30.300 -0.010 0.000 1.025 234 R HN 0.040 nan 8.270 nan 0.000 0.495 235 L N -1.402 119.874 121.223 0.088 0.000 2.502 235 L HA 0.305 4.645 4.340 -0.000 0.000 0.253 235 L C -1.053 175.874 176.870 0.095 0.000 1.070 235 L CA -1.273 53.638 54.840 0.117 0.000 0.871 235 L CB 2.001 44.178 42.059 0.198 0.000 1.487 235 L HN -0.169 nan 8.230 nan 0.000 0.408 236 D N 0.724 121.183 120.400 0.099 0.000 2.317 236 D HA 0.215 4.855 4.640 -0.000 0.000 0.252 236 D C -1.798 174.559 176.300 0.095 0.000 1.174 236 D CA -1.495 52.550 54.000 0.075 0.000 0.866 236 D CB 1.641 42.481 40.800 0.067 0.000 1.127 236 D HN 0.104 nan 8.370 nan 0.000 0.467 237 P HA -0.221 nan 4.420 nan 0.000 0.219 237 P C 0.829 178.182 177.300 0.088 0.000 1.153 237 P CA 1.258 64.373 63.100 0.026 0.000 0.865 237 P CB 0.258 31.953 31.700 -0.010 0.000 0.788 238 S N -1.074 114.677 115.700 0.084 0.000 2.335 238 S HA -0.155 4.315 4.470 -0.000 0.000 0.217 238 S C 1.906 176.581 174.600 0.124 0.000 1.032 238 S CA 0.985 59.240 58.200 0.091 0.000 0.985 238 S CB -0.864 62.374 63.200 0.063 0.000 0.896 238 S HN 0.309 nan 8.310 nan 0.000 0.445 239 E N 0.326 120.598 120.200 0.120 0.000 2.065 239 E HA -0.292 4.057 4.350 -0.000 0.000 0.201 239 E C 1.890 178.589 176.600 0.164 0.000 1.016 239 E CA 1.685 58.159 56.400 0.123 0.000 0.818 239 E CB -0.352 29.415 29.700 0.111 0.000 0.749 239 E HN 0.557 nan 8.360 nan 0.000 0.453 240 Y N 0.851 121.190 120.300 0.065 0.000 1.993 240 Y HA -0.355 4.194 4.550 -0.000 0.000 0.267 240 Y C 2.243 178.197 175.900 0.090 0.000 1.155 240 Y CA 2.425 60.574 58.100 0.081 0.000 1.105 240 Y CB -1.033 37.465 38.460 0.062 0.000 0.960 240 Y HN 0.166 nan 8.280 nan 0.000 0.486 241 A N 0.613 123.690 122.820 0.428 0.000 2.009 241 A HA -0.323 3.997 4.320 -0.000 0.000 0.222 241 A C 2.036 179.696 177.584 0.127 0.000 1.175 241 A CA 2.274 54.477 52.037 0.276 0.000 0.651 241 A CB -0.922 18.195 19.000 0.195 0.000 0.815 241 A HN 0.746 nan 8.150 nan 0.000 0.459 242 N N -0.528 118.232 118.700 0.100 0.000 2.396 242 N HA -0.073 4.666 4.740 -0.000 0.000 0.180 242 N C 1.428 176.959 175.510 0.036 0.000 1.028 242 N CA 1.810 54.897 53.050 0.061 0.000 0.893 242 N CB 0.121 38.647 38.487 0.064 0.000 0.967 242 N HN 0.633 nan 8.380 nan 0.000 0.440 243 V N -2.653 117.281 119.914 0.034 0.000 3.477 243 V HA 0.235 4.355 4.120 -0.000 0.000 0.297 243 V C 1.962 178.051 176.094 -0.007 0.000 1.433 243 V CA -0.161 62.165 62.300 0.044 0.000 1.052 243 V CB 0.122 32.082 31.823 0.228 0.000 0.895 243 V HN -0.089 nan 8.190 nan 0.000 0.438 244 K N 2.030 122.377 120.400 -0.089 0.000 1.988 244 K HA -0.247 4.073 4.320 -0.000 0.000 0.221 244 K C 2.220 178.779 176.600 -0.069 0.000 1.053 244 K CA 2.739 58.943 56.287 -0.139 0.000 0.959 244 K CB -0.744 31.728 32.500 -0.047 0.000 0.728 244 K HN 0.541 nan 8.250 nan 0.000 0.447 245 A N 1.446 124.228 122.820 -0.062 0.000 2.082 245 A HA -0.282 4.038 4.320 -0.000 0.000 0.224 245 A C 1.850 179.332 177.584 -0.171 0.000 1.179 245 A CA 2.331 54.321 52.037 -0.078 0.000 0.670 245 A CB -0.764 18.201 19.000 -0.058 0.000 0.817 245 A HN 0.764 nan 8.150 nan 0.000 0.475 246 Q N -2.894 116.683 119.800 -0.372 0.000 2.280 246 Q HA 0.234 4.574 4.340 -0.000 0.000 0.201 246 Q C -0.023 175.484 176.000 -0.821 0.000 0.890 246 Q CA 0.184 55.620 55.803 -0.611 0.000 0.947 246 Q CB 0.030 28.300 28.738 -0.780 0.000 1.081 246 Q HN 0.611 nan 8.270 nan 0.000 0.502 247 F N 0.926 120.862 119.950 -0.022 0.000 2.772 247 F HA 0.224 4.751 4.527 -0.000 0.000 0.316 247 F C 0.141 175.942 175.800 0.001 0.000 1.114 247 F CA -0.897 57.096 58.000 -0.012 0.000 1.191 247 F CB 1.261 40.238 39.000 -0.039 0.000 1.065 247 F HN -0.055 nan 8.300 nan 0.000 0.534 248 V N -0.079 119.893 119.914 0.096 0.000 2.555 248 V HA 0.745 4.865 4.120 -0.000 0.000 0.302 248 V C -0.889 175.235 176.094 0.050 0.000 1.038 248 V CA -1.110 61.240 62.300 0.084 0.000 0.887 248 V CB 2.193 34.061 31.823 0.076 0.000 0.991 248 V HN 0.065 nan 8.190 nan 0.000 0.434 249 L N 5.883 127.139 121.223 0.055 0.000 2.309 249 L HA 0.853 5.192 4.340 -0.000 0.000 0.282 249 L C 0.094 176.992 176.870 0.047 0.000 1.036 249 L CA -0.156 54.711 54.840 0.044 0.000 0.806 249 L CB 1.330 43.421 42.059 0.053 0.000 1.220 249 L HN 1.020 nan 8.230 nan 0.000 0.429 250 R N 3.716 124.242 120.500 0.045 0.000 2.771 250 R HA 0.801 5.140 4.340 -0.000 0.000 0.274 250 R C 0.505 176.842 176.300 0.062 0.000 0.987 250 R CA -0.288 55.844 56.100 0.054 0.000 0.908 250 R CB 1.039 31.366 30.300 0.045 0.000 1.213 250 R HN 0.614 nan 8.270 nan 0.000 0.468 251 A N 1.712 124.578 122.820 0.076 0.000 1.893 251 A HA -0.354 3.965 4.320 -0.000 0.000 0.222 251 A C 2.192 179.826 177.584 0.084 0.000 1.309 251 A CA 3.168 55.257 52.037 0.087 0.000 0.681 251 A CB -1.488 17.563 19.000 0.084 0.000 0.842 251 A HN 1.005 nan 8.150 nan 0.000 0.468 252 S N 0.086 115.833 115.700 0.078 0.000 2.392 252 S HA -0.284 4.186 4.470 -0.000 0.000 0.232 252 S C 1.370 176.053 174.600 0.139 0.000 1.041 252 S CA 1.834 60.092 58.200 0.097 0.000 1.026 252 S CB -0.891 62.349 63.200 0.067 0.000 0.845 252 S HN 0.599 nan 8.310 nan 0.000 0.465 253 D N 1.758 122.209 120.400 0.086 0.000 2.265 253 D HA -0.006 4.634 4.640 -0.000 0.000 0.208 253 D C 1.586 177.852 176.300 -0.057 0.000 0.977 253 D CA 0.841 54.869 54.000 0.047 0.000 0.871 253 D CB -0.313 40.491 40.800 0.006 0.000 0.925 253 D HN 0.488 nan 8.370 nan 0.000 0.485 254 L N 0.629 121.831 121.223 -0.034 0.000 2.599 254 L HA -0.004 4.336 4.340 -0.000 0.000 0.230 254 L C 2.000 178.801 176.870 -0.116 0.000 1.141 254 L CA 0.026 54.788 54.840 -0.130 0.000 0.877 254 L CB -0.566 41.461 42.059 -0.055 0.000 1.009 254 L HN 0.111 nan 8.230 nan 0.000 0.447 255 H N 0.412 119.469 119.070 -0.021 0.000 2.394 255 H HA -0.204 4.352 4.556 -0.000 0.000 0.297 255 H C 1.332 176.649 175.328 -0.018 0.000 1.113 255 H CA 1.877 57.922 56.048 -0.006 0.000 1.277 255 H CB -0.482 29.276 29.762 -0.008 0.000 1.370 255 H HN 0.472 nan 8.280 nan 0.000 0.506 256 N N 0.546 118.876 118.700 -0.616 0.000 2.401 256 N HA 0.290 5.030 4.740 -0.000 0.000 0.264 256 N C -0.439 174.908 175.510 -0.271 0.000 1.238 256 N CA 0.238 53.078 53.050 -0.349 0.000 0.889 256 N CB 0.431 38.663 38.487 -0.424 0.000 1.196 256 N HN 0.517 nan 8.380 nan 0.000 0.511 257 A N 1.065 123.731 122.820 -0.257 0.000 2.322 257 A HA 0.376 4.696 4.320 -0.000 0.000 0.269 257 A C 0.283 177.785 177.584 -0.136 0.000 1.094 257 A CA -0.494 51.378 52.037 -0.275 0.000 0.807 257 A CB 0.821 19.504 19.000 -0.528 0.000 1.047 257 A HN 0.296 nan 8.150 nan 0.000 0.487 258 K N 0.931 121.265 120.400 -0.110 0.000 2.355 258 K HA 0.277 4.597 4.320 -0.000 0.000 0.270 258 K C 1.339 177.974 176.600 0.059 0.000 1.003 258 K CA 0.373 56.640 56.287 -0.033 0.000 0.957 258 K CB 0.610 33.084 32.500 -0.044 0.000 0.939 258 K HN 0.731 nan 8.250 nan 0.000 0.482 259 A N 2.862 125.714 122.820 0.053 0.000 1.948 259 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 259 A C 1.693 179.297 177.584 0.033 0.000 1.177 259 A CA 2.022 54.096 52.037 0.061 0.000 0.636 259 A CB -0.626 18.375 19.000 0.001 0.000 0.815 259 A HN 0.951 nan 8.150 nan 0.000 0.449 260 N N -0.943 117.753 118.700 -0.006 0.000 2.457 260 N HA -0.041 4.699 4.740 -0.000 0.000 0.180 260 N C 0.887 176.370 175.510 -0.046 0.000 1.050 260 N CA 0.311 53.326 53.050 -0.059 0.000 0.906 260 N CB -0.403 38.040 38.487 -0.073 0.000 0.968 260 N HN 0.410 nan 8.380 nan 0.000 0.445 261 M N 1.975 121.585 119.600 0.017 0.000 2.290 261 M HA 0.007 4.487 4.480 -0.000 0.000 0.356 261 M C -0.764 175.580 176.300 0.074 0.000 1.448 261 M CA 0.685 55.986 55.300 0.002 0.000 0.993 261 M CB 0.206 32.751 32.600 -0.091 0.000 1.934 261 M HN -0.066 nan 8.290 nan 0.000 0.461 262 K N 4.729 125.127 120.400 -0.004 0.000 2.292 262 K HA 0.479 4.799 4.320 -0.000 0.000 0.257 262 K C -1.273 175.381 176.600 0.090 0.000 0.940 262 K CA -0.677 55.615 56.287 0.008 0.000 0.811 262 K CB 2.017 34.410 32.500 -0.180 0.000 1.120 262 K HN 0.539 nan 8.250 nan 0.000 0.428 263 V N 4.999 125.009 119.914 0.160 0.000 2.406 263 V HA 0.350 4.470 4.120 -0.000 0.000 0.272 263 V C 0.227 176.470 176.094 0.249 0.000 1.043 263 V CA -0.562 61.851 62.300 0.188 0.000 0.915 263 V CB 0.660 32.629 31.823 0.242 0.000 0.988 263 V HN 0.484 nan 8.190 nan 0.000 0.466 264 L N 4.894 126.213 121.223 0.160 0.000 2.333 264 L HA 0.701 5.041 4.340 -0.000 0.000 0.269 264 L C -0.671 176.098 176.870 -0.167 0.000 1.010 264 L CA -0.735 54.152 54.840 0.077 0.000 0.818 264 L CB 2.063 44.158 42.059 0.060 0.000 1.306 264 L HN 0.601 nan 8.230 nan 0.000 0.430 265 H N 3.417 122.336 119.070 -0.251 0.000 3.083 265 H HA 0.211 4.767 4.556 -0.000 0.000 0.339 265 H C -2.434 172.769 175.328 -0.209 0.000 1.020 265 H CA -1.366 54.471 56.048 -0.351 0.000 1.360 265 H CB 3.025 32.607 29.762 -0.301 0.000 1.811 265 H HN 0.256 nan 8.280 nan 0.000 0.493 266 P HA -0.068 nan 4.420 nan 0.000 0.222 266 P C 0.033 177.489 177.300 0.261 0.000 1.147 266 P CA 0.500 63.713 63.100 0.189 0.000 0.790 266 P CB 1.029 32.853 31.700 0.207 0.000 0.780 267 L N -2.291 119.188 121.223 0.427 0.000 0.585 267 L HA -0.104 4.236 4.340 -0.000 0.000 0.356 267 L C -2.156 174.802 176.870 0.146 0.000 0.995 267 L CA -0.706 54.196 54.840 0.103 0.000 1.223 267 L CB -1.762 40.319 42.059 0.038 0.000 0.010 267 L HN 0.087 nan 8.230 nan 0.000 0.091 268 P HA 0.330 nan 4.420 nan 0.000 0.276 268 P C -1.293 175.934 177.300 -0.123 0.000 1.252 268 P CA -0.502 62.581 63.100 -0.027 0.000 0.802 268 P CB 1.039 32.748 31.700 0.015 0.000 1.035 269 R N -0.254 120.083 120.500 -0.273 0.000 2.856 269 R HA 0.644 4.984 4.340 -0.000 0.000 0.258 269 R C 0.156 176.393 176.300 -0.104 0.000 1.066 269 R CA -0.946 54.971 56.100 -0.304 0.000 1.045 269 R CB 1.040 31.000 30.300 -0.567 0.000 1.178 269 R HN 0.254 nan 8.270 nan 0.000 0.499 270 V N -0.583 119.309 119.914 -0.036 0.000 3.669 270 V HA 0.115 4.235 4.120 -0.000 0.000 0.203 270 V C -0.101 175.994 176.094 0.003 0.000 1.149 270 V CA 1.132 63.431 62.300 -0.001 0.000 1.346 270 V CB 0.794 32.636 31.823 0.033 0.000 1.510 270 V HN 1.052 nan 8.190 nan 0.000 0.506 271 D N -0.998 119.426 120.400 0.041 0.000 2.514 271 D HA 0.024 4.664 4.640 -0.000 0.000 0.225 271 D C 1.544 177.880 176.300 0.061 0.000 1.159 271 D CA 0.640 54.668 54.000 0.048 0.000 0.823 271 D CB -0.533 40.311 40.800 0.074 0.000 1.097 271 D HN 0.608 nan 8.370 nan 0.000 0.519 272 E N 1.465 121.716 120.200 0.084 0.000 2.331 272 E HA -0.138 4.212 4.350 -0.000 0.000 0.199 272 E C 0.420 177.055 176.600 0.058 0.000 1.008 272 E CA 0.585 57.047 56.400 0.102 0.000 0.843 272 E CB 0.036 29.824 29.700 0.147 0.000 0.761 272 E HN 0.422 nan 8.360 nan 0.000 0.507 273 I N 1.402 121.968 120.570 -0.008 0.000 2.476 273 I HA 0.327 4.497 4.170 -0.000 0.000 0.281 273 I C -0.190 175.902 176.117 -0.041 0.000 1.040 273 I CA -0.953 60.315 61.300 -0.053 0.000 1.094 273 I CB 1.697 39.561 38.000 -0.226 0.000 1.219 273 I HN -0.034 nan 8.210 nan 0.000 0.450 274 A N 3.661 126.490 122.820 0.015 0.000 2.483 274 A HA 0.232 4.552 4.320 -0.000 0.000 0.238 274 A C 1.487 179.102 177.584 0.051 0.000 1.070 274 A CA 0.301 52.358 52.037 0.034 0.000 0.770 274 A CB 0.203 19.231 19.000 0.048 0.000 1.008 274 A HN 0.861 nan 8.150 nan 0.000 0.497 275 T N -1.001 113.588 114.554 0.059 0.000 3.007 275 T HA -0.126 4.224 4.350 -0.000 0.000 0.270 275 T C 0.818 175.583 174.700 0.108 0.000 1.107 275 T CA 1.310 63.465 62.100 0.093 0.000 1.118 275 T CB -0.426 68.492 68.868 0.084 0.000 0.889 275 T HN 0.774 nan 8.240 nan 0.000 0.506 276 D N 1.096 121.549 120.400 0.088 0.000 2.378 276 D HA -0.005 4.635 4.640 -0.000 0.000 0.227 276 D C 1.604 177.968 176.300 0.107 0.000 1.012 276 D CA 0.018 54.071 54.000 0.087 0.000 0.905 276 D CB -0.478 40.363 40.800 0.068 0.000 0.895 276 D HN 0.424 nan 8.370 nan 0.000 0.532 277 V N 0.640 120.636 119.914 0.137 0.000 2.992 277 V HA -0.108 4.011 4.120 -0.000 0.000 0.250 277 V C 1.559 177.773 176.094 0.200 0.000 1.090 277 V CA 0.991 63.394 62.300 0.173 0.000 1.101 277 V CB -0.148 31.798 31.823 0.205 0.000 0.743 277 V HN 0.022 nan 8.190 nan 0.000 0.468 278 D N 1.011 121.551 120.400 0.233 0.000 2.172 278 D HA -0.213 4.427 4.640 -0.000 0.000 0.196 278 D C 2.060 178.434 176.300 0.123 0.000 0.999 278 D CA 1.400 55.535 54.000 0.225 0.000 0.856 278 D CB -0.186 40.786 40.800 0.287 0.000 0.934 278 D HN 0.402 nan 8.370 nan 0.000 0.453 279 K N 0.150 120.615 120.400 0.108 0.000 2.432 279 K HA 0.009 4.329 4.320 -0.000 0.000 0.196 279 K C 0.940 177.575 176.600 0.058 0.000 1.038 279 K CA 0.357 56.688 56.287 0.073 0.000 0.986 279 K CB 0.044 32.583 32.500 0.065 0.000 0.782 279 K HN 0.269 nan 8.250 nan 0.000 0.485 280 T N -0.985 113.613 114.554 0.073 0.000 2.868 280 T HA 0.126 4.476 4.350 -0.000 0.000 0.292 280 T C -2.024 172.679 174.700 0.005 0.000 1.028 280 T CA -1.635 60.498 62.100 0.055 0.000 1.059 280 T CB 1.141 70.089 68.868 0.134 0.000 0.991 280 T HN -0.204 nan 8.240 nan 0.000 0.531 281 P HA -0.008 nan 4.420 nan 0.000 0.226 281 P C 1.264 178.485 177.300 -0.133 0.000 1.153 281 P CA 0.730 63.749 63.100 -0.135 0.000 0.777 281 P CB -0.004 31.544 31.700 -0.254 0.000 0.794 282 H N -0.227 118.875 119.070 0.054 0.000 2.428 282 H HA 0.173 4.729 4.556 -0.000 0.000 0.296 282 H C 0.941 176.314 175.328 0.075 0.000 1.062 282 H CA 0.468 56.540 56.048 0.040 0.000 1.350 282 H CB -0.695 29.082 29.762 0.026 0.000 1.403 282 H HN 0.036 nan 8.280 nan 0.000 0.533 283 A N 1.103 123.995 122.820 0.120 0.000 2.537 283 A HA -0.065 4.255 4.320 -0.000 0.000 0.260 283 A C 0.286 177.770 177.584 -0.167 0.000 1.082 283 A CA 0.176 52.102 52.037 -0.186 0.000 0.765 283 A CB -0.506 18.306 19.000 -0.313 0.000 1.019 283 A HN 0.703 nan 8.150 nan 0.000 0.507 284 W N 4.129 125.103 121.300 -0.543 0.000 1.948 284 W HA 0.137 4.797 4.660 -0.000 0.000 0.300 284 W C -0.164 176.199 176.519 -0.260 0.000 0.890 284 W CA -0.130 57.030 57.345 -0.309 0.000 1.799 284 W CB 0.287 29.687 29.460 -0.100 0.000 1.073 284 W HN 1.059 nan 8.180 nan 0.000 0.499 285 Y N -1.815 118.411 120.300 -0.123 0.000 2.286 285 Y HA -0.031 4.519 4.550 -0.000 0.000 0.293 285 Y C 1.792 177.559 175.900 -0.222 0.000 1.124 285 Y CA 0.951 58.919 58.100 -0.221 0.000 1.178 285 Y CB -1.387 36.844 38.460 -0.381 0.000 1.010 285 Y HN -0.233 nan 8.280 nan 0.000 0.536 286 F N 0.760 120.669 119.950 -0.068 0.000 2.293 286 F HA -0.055 4.472 4.527 -0.000 0.000 0.297 286 F C 2.130 177.811 175.800 -0.198 0.000 1.089 286 F CA 0.538 58.489 58.000 -0.083 0.000 1.377 286 F CB -0.843 38.100 39.000 -0.096 0.000 1.051 286 F HN 0.050 nan 8.300 nan 0.000 0.511 287 Q N 0.054 119.679 119.800 -0.292 0.000 2.083 287 Q HA -0.188 4.152 4.340 -0.000 0.000 0.198 287 Q C 2.285 178.205 176.000 -0.133 0.000 0.969 287 Q CA 1.452 56.977 55.803 -0.463 0.000 0.838 287 Q CB -0.500 27.349 28.738 -1.481 0.000 0.900 287 Q HN 0.492 nan 8.270 nan 0.000 0.436 288 Q N 0.102 119.872 119.800 -0.051 0.000 2.045 288 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 288 Q C 1.904 177.993 176.000 0.148 0.000 0.991 288 Q CA 1.816 57.717 55.803 0.164 0.000 0.851 288 Q CB -0.277 28.582 28.738 0.202 0.000 0.911 288 Q HN 0.412 nan 8.270 nan 0.000 0.418 289 A N 0.368 123.261 122.820 0.122 0.000 1.933 289 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 289 A C 2.272 179.890 177.584 0.056 0.000 1.175 289 A CA 1.566 53.668 52.037 0.108 0.000 0.628 289 A CB -1.242 17.846 19.000 0.147 0.000 0.814 289 A HN 0.641 nan 8.150 nan 0.000 0.444 290 G N -0.274 108.558 108.800 0.054 0.000 2.432 290 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 290 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 290 G C 1.335 176.244 174.900 0.014 0.000 1.135 290 G CA 1.017 46.126 45.100 0.015 0.000 0.767 290 G HN 0.728 nan 8.290 nan 0.000 0.550 291 N N 0.386 119.186 118.700 0.168 0.000 2.459 291 N HA -0.014 4.726 4.740 -0.000 0.000 0.181 291 N C 2.316 177.837 175.510 0.018 0.000 1.046 291 N CA 0.295 53.525 53.050 0.299 0.000 0.904 291 N CB -0.053 38.741 38.487 0.512 0.000 0.964 291 N HN 0.330 nan 8.380 nan 0.000 0.444 292 G N 1.688 110.462 108.800 -0.044 0.000 2.450 292 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.220 292 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.220 292 G C 1.396 176.130 174.900 -0.276 0.000 1.130 292 G CA 0.392 45.415 45.100 -0.128 0.000 0.760 292 G HN 0.161 nan 8.290 nan 0.000 0.557 293 I N 0.396 120.730 120.570 -0.394 0.000 2.179 293 I HA -0.089 4.080 4.170 -0.000 0.000 0.242 293 I C 2.489 178.255 176.117 -0.585 0.000 1.088 293 I CA 1.088 62.049 61.300 -0.566 0.000 1.357 293 I CB -1.126 36.365 38.000 -0.849 0.000 1.051 293 I HN 0.129 nan 8.210 nan 0.000 0.409 294 F N 0.949 120.768 119.950 -0.218 0.000 2.187 294 F HA 0.060 4.587 4.527 -0.000 0.000 0.295 294 F C 2.620 178.186 175.800 -0.391 0.000 1.091 294 F CA 0.887 58.699 58.000 -0.314 0.000 1.308 294 F CB -1.363 37.373 39.000 -0.442 0.000 1.030 294 F HN -0.029 nan 8.300 nan 0.000 0.487 295 A N 0.663 123.310 122.820 -0.289 0.000 1.877 295 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 295 A C 2.326 179.792 177.584 -0.197 0.000 1.186 295 A CA 1.522 53.411 52.037 -0.246 0.000 0.620 295 A CB -0.667 18.234 19.000 -0.164 0.000 0.822 295 A HN 0.302 nan 8.150 nan 0.000 0.443 296 R N -0.804 119.520 120.500 -0.294 0.000 2.115 296 R HA -0.078 4.262 4.340 -0.000 0.000 0.226 296 R C 2.432 178.613 176.300 -0.199 0.000 1.100 296 R CA 1.268 57.118 56.100 -0.416 0.000 0.980 296 R CB -0.261 29.534 30.300 -0.842 0.000 0.875 296 R HN 0.664 nan 8.270 nan 0.000 0.445 297 Q N 0.200 119.912 119.800 -0.147 0.000 2.046 297 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 297 Q C 2.263 178.260 176.000 -0.004 0.000 0.975 297 Q CA 1.475 57.249 55.803 -0.048 0.000 0.836 297 Q CB -0.105 28.616 28.738 -0.029 0.000 0.896 297 Q HN 0.338 nan 8.270 nan 0.000 0.428 298 A N 0.839 123.647 122.820 -0.021 0.000 1.892 298 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 298 A C 2.023 179.629 177.584 0.035 0.000 1.188 298 A CA 1.296 53.338 52.037 0.008 0.000 0.631 298 A CB -0.739 18.253 19.000 -0.014 0.000 0.822 298 A HN 0.304 nan 8.150 nan 0.000 0.447 299 L N -0.369 120.872 121.223 0.029 0.000 2.012 299 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 299 L C 2.494 179.428 176.870 0.107 0.000 1.073 299 L CA 1.696 56.582 54.840 0.077 0.000 0.748 299 L CB -0.587 41.530 42.059 0.096 0.000 0.891 299 L HN 0.433 nan 8.230 nan 0.000 0.431 300 L N -1.453 119.843 121.223 0.122 0.000 2.083 300 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 300 L C 2.554 179.481 176.870 0.095 0.000 1.083 300 L CA 1.114 56.030 54.840 0.127 0.000 0.752 300 L CB -0.796 41.346 42.059 0.139 0.000 0.899 300 L HN 0.325 nan 8.230 nan 0.000 0.433 301 A N 0.093 122.962 122.820 0.081 0.000 1.872 301 A HA -0.108 4.212 4.320 -0.000 0.000 0.214 301 A C 2.232 179.876 177.584 0.099 0.000 1.187 301 A CA 1.112 53.197 52.037 0.080 0.000 0.614 301 A CB -0.602 18.435 19.000 0.063 0.000 0.826 301 A HN 0.320 nan 8.150 nan 0.000 0.442 302 L N -0.397 120.883 121.223 0.095 0.000 2.046 302 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 302 L C 2.426 179.388 176.870 0.153 0.000 1.077 302 L CA 1.080 55.987 54.840 0.111 0.000 0.747 302 L CB -0.462 41.653 42.059 0.092 0.000 0.896 302 L HN 0.252 nan 8.230 nan 0.000 0.432 303 V N -0.430 119.553 119.914 0.115 0.000 2.591 303 V HA -0.165 3.954 4.120 -0.000 0.000 0.249 303 V C 2.067 178.199 176.094 0.064 0.000 1.053 303 V CA 1.182 63.522 62.300 0.066 0.000 1.068 303 V CB -0.048 31.792 31.823 0.029 0.000 0.689 303 V HN 0.354 nan 8.190 nan 0.000 0.462 304 L N -0.776 120.520 121.223 0.122 0.000 2.513 304 L HA 0.208 4.548 4.340 -0.000 0.000 0.222 304 L C 0.599 177.635 176.870 0.277 0.000 1.096 304 L CA 0.509 55.434 54.840 0.141 0.000 0.857 304 L CB -0.034 42.081 42.059 0.094 0.000 1.026 304 L HN 0.338 nan 8.230 nan 0.000 0.469 305 N N 0.329 119.190 118.700 0.270 0.000 2.407 305 N HA 0.154 4.894 4.740 -0.000 0.000 0.277 305 N C 0.697 176.230 175.510 0.038 0.000 0.995 305 N CA -0.351 52.799 53.050 0.167 0.000 0.903 305 N CB 1.633 40.167 38.487 0.078 0.000 1.218 305 N HN 0.121 nan 8.380 nan 0.000 0.487 306 R N 0.991 121.236 120.500 -0.424 0.000 2.115 306 R HA 0.013 4.353 4.340 -0.000 0.000 0.230 306 R C -0.653 175.442 176.300 -0.342 0.000 1.111 306 R CA 1.101 56.646 56.100 -0.925 0.000 0.976 306 R CB 0.035 29.586 30.300 -1.248 0.000 0.870 306 R HN 0.407 nan 8.270 nan 0.000 0.445 307 D N 1.384 121.670 120.400 -0.189 0.000 2.358 307 D HA 0.216 4.856 4.640 -0.000 0.000 0.253 307 D C -1.003 175.272 176.300 -0.041 0.000 1.288 307 D CA -0.439 53.504 54.000 -0.095 0.000 0.950 307 D CB 1.504 42.249 40.800 -0.091 0.000 1.197 307 D HN -0.022 nan 8.370 nan 0.000 0.550 308 L N 2.623 123.838 121.223 -0.014 0.000 2.407 308 L HA 0.130 4.470 4.340 -0.000 0.000 0.282 308 L C 0.949 177.823 176.870 0.006 0.000 1.110 308 L CA -0.167 54.678 54.840 0.008 0.000 0.863 308 L CB 0.494 42.568 42.059 0.025 0.000 1.207 308 L HN 0.205 nan 8.230 nan 0.000 0.454 309 V N 3.554 123.471 119.914 0.005 0.000 2.056 309 V HA 0.315 4.435 4.120 -0.000 0.000 0.267 309 V C 0.065 176.166 176.094 0.012 0.000 1.535 309 V CA -0.605 61.699 62.300 0.006 0.000 1.475 309 V CB -0.313 31.512 31.823 0.002 0.000 1.441 309 V HN 0.543 nan 8.190 nan 0.000 0.500 310 L N 0.000 121.233 121.223 0.016 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 42.075 42.059 0.026 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502