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 2fzg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 N N 1.919 120.626 118.700 0.012 0.000 2.371 2 N HA 0.201 4.939 4.740 -0.003 0.000 0.243 2 N C -1.875 173.689 175.510 0.090 0.000 1.287 2 N CA -0.522 52.559 53.050 0.052 0.000 0.911 2 N CB 0.447 38.968 38.487 0.056 0.000 1.142 2 N HN 0.184 nan 8.380 nan 0.000 0.451 3 P HA -0.095 nan 4.420 nan 0.000 0.217 3 P C 1.029 178.371 177.300 0.070 0.000 1.151 3 P CA 1.366 64.503 63.100 0.062 0.000 0.849 3 P CB 0.169 31.898 31.700 0.049 0.000 0.787 4 L N -3.754 117.519 121.223 0.083 0.000 2.628 4 L HA 0.145 4.483 4.340 -0.003 0.000 0.229 4 L C 0.724 177.642 176.870 0.079 0.000 1.137 4 L CA -0.664 54.217 54.840 0.069 0.000 0.909 4 L CB -0.509 41.589 42.059 0.065 0.000 1.137 4 L HN -0.021 nan 8.230 nan 0.000 0.470 5 Y N 2.362 122.660 120.300 -0.004 0.000 2.632 5 Y HA -0.079 4.469 4.550 -0.003 0.000 0.329 5 Y C 0.916 176.795 175.900 -0.035 0.000 1.174 5 Y CA 0.119 58.212 58.100 -0.012 0.000 1.469 5 Y CB 0.333 38.789 38.460 -0.006 0.000 1.242 5 Y HN 0.188 nan 8.280 nan 0.000 0.540 6 Q N 1.973 121.362 119.800 -0.685 0.000 2.452 6 Q HA -0.247 4.091 4.340 -0.003 0.000 0.248 6 Q C -0.724 175.035 176.000 -0.401 0.000 0.874 6 Q CA 1.009 56.446 55.803 -0.610 0.000 1.208 6 Q CB -1.057 27.250 28.738 -0.719 0.000 1.569 6 Q HN 0.638 nan 8.270 nan 0.000 0.579 7 K N 0.714 120.952 120.400 -0.270 0.000 2.095 7 K HA 0.399 4.717 4.320 -0.003 0.000 0.252 7 K C 0.267 176.730 176.600 -0.227 0.000 0.977 7 K CA -0.548 55.600 56.287 -0.232 0.000 0.900 7 K CB 0.680 33.135 32.500 -0.076 0.000 1.060 7 K HN 0.114 nan 8.250 nan 0.000 0.449 8 H N 1.473 120.529 119.070 -0.023 0.000 2.511 8 H HA 0.275 4.829 4.556 -0.003 0.000 0.346 8 H C 0.032 175.366 175.328 0.012 0.000 1.128 8 H CA -0.167 55.875 56.048 -0.010 0.000 1.342 8 H CB 1.009 30.762 29.762 -0.015 0.000 1.470 8 H HN 0.220 nan 8.280 nan 0.000 0.546 9 I N 4.593 125.259 120.570 0.160 0.000 2.555 9 I HA 0.012 4.180 4.170 -0.003 0.000 0.275 9 I C 0.666 176.848 176.117 0.110 0.000 1.082 9 I CA -0.177 61.195 61.300 0.120 0.000 1.167 9 I CB 0.486 38.559 38.000 0.122 0.000 1.312 9 I HN 0.430 nan 8.210 nan 0.000 0.493 10 I N 1.331 121.954 120.570 0.087 0.000 2.729 10 I HA 0.122 4.290 4.170 -0.003 0.000 0.256 10 I C 1.162 177.316 176.117 0.062 0.000 1.115 10 I CA 0.854 62.187 61.300 0.055 0.000 1.446 10 I CB -0.202 37.807 38.000 0.015 0.000 1.176 10 I HN 0.389 nan 8.210 nan 0.000 0.446 11 S N -0.398 115.339 115.700 0.063 0.000 2.599 11 S HA 0.475 4.944 4.470 -0.003 0.000 0.287 11 S C 0.332 174.975 174.600 0.072 0.000 1.105 11 S CA -0.506 57.733 58.200 0.065 0.000 0.899 11 S CB 1.811 65.038 63.200 0.045 0.000 1.100 11 S HN 0.043 nan 8.310 nan 0.000 0.482 12 I N 3.054 123.671 120.570 0.078 0.000 3.111 12 I HA 0.151 4.319 4.170 -0.003 0.000 0.272 12 I C 1.477 177.631 176.117 0.063 0.000 1.268 12 I CA 0.878 62.224 61.300 0.077 0.000 1.467 12 I CB -0.237 37.814 38.000 0.084 0.000 1.087 12 I HN 0.579 nan 8.210 nan 0.000 0.467 13 N N 0.505 119.237 118.700 0.053 0.000 2.515 13 N HA -0.067 4.671 4.740 -0.003 0.000 0.185 13 N C 0.626 176.155 175.510 0.031 0.000 1.109 13 N CA 0.651 53.724 53.050 0.039 0.000 0.903 13 N CB 0.021 38.528 38.487 0.033 0.000 0.969 13 N HN 0.359 nan 8.380 nan 0.000 0.450 14 D N -0.042 120.381 120.400 0.038 0.000 2.360 14 D HA 0.155 4.793 4.640 -0.003 0.000 0.210 14 D C 0.319 176.641 176.300 0.037 0.000 1.047 14 D CA 0.138 54.159 54.000 0.034 0.000 0.854 14 D CB 0.817 41.641 40.800 0.040 0.000 0.936 14 D HN 0.167 nan 8.370 nan 0.000 0.514 15 L N 1.032 122.281 121.223 0.044 0.000 2.309 15 L HA 0.305 4.643 4.340 -0.003 0.000 0.282 15 L C 0.813 177.700 176.870 0.029 0.000 1.036 15 L CA -0.611 54.256 54.840 0.046 0.000 0.806 15 L CB 1.703 43.801 42.059 0.065 0.000 1.220 15 L HN -0.131 nan 8.230 nan 0.000 0.429 16 S N 2.413 118.123 115.700 0.017 0.000 2.707 16 S HA 0.329 4.797 4.470 -0.003 0.000 0.276 16 S C 0.958 175.538 174.600 -0.033 0.000 1.179 16 S CA -0.702 57.489 58.200 -0.015 0.000 0.992 16 S CB 1.498 64.689 63.200 -0.014 0.000 1.030 16 S HN 0.727 nan 8.310 nan 0.000 0.554 17 R N 0.194 120.625 120.500 -0.116 0.000 2.120 17 R HA -0.129 4.209 4.340 -0.003 0.000 0.234 17 R C 0.776 177.050 176.300 -0.043 0.000 1.123 17 R CA 1.895 57.867 56.100 -0.213 0.000 0.975 17 R CB -0.611 29.426 30.300 -0.438 0.000 0.866 17 R HN 0.738 nan 8.270 nan 0.000 0.446 18 D N 0.598 120.988 120.400 -0.017 0.000 2.123 18 D HA -0.128 4.510 4.640 -0.003 0.000 0.200 18 D C 1.381 177.716 176.300 0.058 0.000 0.976 18 D CA 1.014 55.032 54.000 0.030 0.000 0.831 18 D CB -0.308 40.502 40.800 0.017 0.000 0.974 18 D HN 0.237 nan 8.370 nan 0.000 0.469 19 D N 0.755 121.185 120.400 0.050 0.000 2.092 19 D HA -0.104 4.534 4.640 -0.003 0.000 0.193 19 D C 2.447 178.802 176.300 0.092 0.000 0.994 19 D CA 0.528 54.567 54.000 0.064 0.000 0.828 19 D CB -0.386 40.447 40.800 0.055 0.000 0.963 19 D HN 0.217 nan 8.370 nan 0.000 0.450 20 L N 0.573 121.867 121.223 0.117 0.000 1.970 20 L HA -0.202 4.136 4.340 -0.003 0.000 0.212 20 L C 2.072 179.053 176.870 0.184 0.000 1.071 20 L CA 1.376 56.318 54.840 0.170 0.000 0.751 20 L CB -0.747 41.468 42.059 0.259 0.000 0.889 20 L HN 0.027 nan 8.230 nan 0.000 0.432 21 N N -0.031 118.795 118.700 0.211 0.000 2.137 21 N HA -0.244 4.494 4.740 -0.003 0.000 0.190 21 N C 1.756 177.347 175.510 0.136 0.000 1.017 21 N CA 1.004 54.170 53.050 0.193 0.000 0.859 21 N CB -0.187 38.413 38.487 0.188 0.000 1.002 21 N HN 0.160 nan 8.380 nan 0.000 0.428 22 L N 0.805 122.093 121.223 0.109 0.000 2.046 22 L HA -0.081 4.257 4.340 -0.003 0.000 0.208 22 L C 1.842 178.759 176.870 0.078 0.000 1.077 22 L CA 1.386 56.276 54.840 0.084 0.000 0.747 22 L CB -0.474 41.627 42.059 0.071 0.000 0.896 22 L HN -0.019 nan 8.230 nan 0.000 0.432 23 V N -0.279 119.685 119.914 0.083 0.000 2.358 23 V HA -0.271 3.848 4.120 -0.003 0.000 0.246 23 V C 2.566 178.684 176.094 0.039 0.000 1.047 23 V CA 1.821 64.155 62.300 0.058 0.000 1.035 23 V CB -0.616 31.245 31.823 0.062 0.000 0.658 23 V HN 0.418 nan 8.190 nan 0.000 0.452 24 L N 0.134 121.419 121.223 0.103 0.000 2.072 24 L HA -0.085 4.253 4.340 -0.003 0.000 0.205 24 L C 2.825 179.796 176.870 0.169 0.000 1.079 24 L CA 1.547 56.492 54.840 0.176 0.000 0.752 24 L CB -1.101 41.144 42.059 0.309 0.000 0.906 24 L HN 0.368 nan 8.230 nan 0.000 0.436 25 A N 0.388 123.288 122.820 0.132 0.000 1.883 25 A HA -0.216 4.103 4.320 -0.003 0.000 0.217 25 A C 2.385 180.014 177.584 0.075 0.000 1.186 25 A CA 2.536 54.639 52.037 0.109 0.000 0.624 25 A CB -1.012 18.039 19.000 0.086 0.000 0.822 25 A HN 0.392 nan 8.150 nan 0.000 0.444 26 T N 0.326 114.909 114.554 0.048 0.000 2.788 26 T HA -0.020 4.328 4.350 -0.003 0.000 0.268 26 T C 2.192 176.889 174.700 -0.005 0.000 1.044 26 T CA 1.581 63.697 62.100 0.026 0.000 1.139 26 T CB -0.483 68.401 68.868 0.027 0.000 0.867 26 T HN 0.621 nan 8.240 nan 0.000 0.454 27 A N 1.634 124.411 122.820 -0.073 0.000 1.877 27 A HA 0.112 4.430 4.320 -0.003 0.000 0.216 27 A C 2.692 180.189 177.584 -0.144 0.000 1.186 27 A CA 1.933 53.832 52.037 -0.229 0.000 0.620 27 A CB -1.252 17.326 19.000 -0.704 0.000 0.822 27 A HN 0.510 nan 8.150 nan 0.000 0.443 28 A N -0.008 122.841 122.820 0.047 0.000 1.883 28 A HA -0.233 4.085 4.320 -0.003 0.000 0.217 28 A C 2.109 179.711 177.584 0.030 0.000 1.186 28 A CA 2.109 54.245 52.037 0.164 0.000 0.624 28 A CB -0.542 18.584 19.000 0.210 0.000 0.822 28 A HN 0.578 nan 8.150 nan 0.000 0.444 29 K N -0.406 120.011 120.400 0.028 0.000 2.032 29 K HA -0.053 4.265 4.320 -0.003 0.000 0.209 29 K C 1.854 178.458 176.600 0.006 0.000 1.048 29 K CA 1.545 57.841 56.287 0.016 0.000 0.927 29 K CB -0.427 32.087 32.500 0.025 0.000 0.712 29 K HN 0.451 nan 8.250 nan 0.000 0.441 30 L N 1.124 122.357 121.223 0.017 0.000 2.141 30 L HA -0.163 4.176 4.340 -0.003 0.000 0.209 30 L C 2.583 179.477 176.870 0.041 0.000 1.094 30 L CA 1.122 55.996 54.840 0.056 0.000 0.763 30 L CB -0.275 41.846 42.059 0.103 0.000 0.908 30 L HN 0.174 nan 8.230 nan 0.000 0.437 31 K N 0.254 120.576 120.400 -0.130 0.000 2.057 31 K HA -0.158 4.160 4.320 -0.003 0.000 0.206 31 K C 2.133 178.587 176.600 -0.242 0.000 1.050 31 K CA 1.296 57.255 56.287 -0.546 0.000 0.935 31 K CB -0.042 31.894 32.500 -0.940 0.000 0.715 31 K HN 0.255 nan 8.250 nan 0.000 0.439 32 A N 1.186 123.931 122.820 -0.124 0.000 1.854 32 A HA -0.039 4.280 4.320 -0.003 0.000 0.214 32 A C 0.440 178.013 177.584 -0.019 0.000 1.192 32 A CA 1.097 53.098 52.037 -0.059 0.000 0.611 32 A CB -0.140 18.841 19.000 -0.032 0.000 0.832 32 A HN 0.364 nan 8.150 nan 0.000 0.442 33 N N 0.916 119.615 118.700 -0.001 0.000 2.696 33 N HA 0.347 5.086 4.740 -0.003 0.000 0.246 33 N C -3.152 172.378 175.510 0.034 0.000 1.057 33 N CA -1.184 51.876 53.050 0.016 0.000 0.867 33 N CB 1.058 39.553 38.487 0.014 0.000 1.141 33 N HN 0.085 nan 8.380 nan 0.000 0.517 34 P HA 0.086 nan 4.420 nan 0.000 0.268 34 P C -0.368 176.961 177.300 0.048 0.000 1.204 34 P CA 0.109 63.248 63.100 0.066 0.000 0.768 34 P CB 0.621 32.366 31.700 0.074 0.000 0.842 35 Q N 4.200 124.030 119.800 0.049 0.000 2.788 35 Q HA 0.253 4.591 4.340 -0.003 0.000 0.261 35 Q C -1.904 174.116 176.000 0.034 0.000 1.029 35 Q CA -1.585 54.239 55.803 0.035 0.000 0.848 35 Q CB 0.676 29.433 28.738 0.032 0.000 1.185 35 Q HN 0.287 nan 8.270 nan 0.000 0.482 36 P HA -0.116 nan 4.420 nan 0.000 0.228 36 P C 0.221 177.529 177.300 0.014 0.000 1.151 36 P CA 1.016 64.133 63.100 0.029 0.000 0.770 36 P CB 0.548 32.264 31.700 0.027 0.000 0.786 37 E N -1.896 118.306 120.200 0.003 0.000 2.562 37 E HA 0.104 4.452 4.350 -0.003 0.000 0.214 37 E C 1.460 178.048 176.600 -0.020 0.000 0.979 37 E CA -0.266 56.122 56.400 -0.021 0.000 1.002 37 E CB -0.375 29.307 29.700 -0.030 0.000 1.048 37 E HN 0.107 nan 8.360 nan 0.000 0.488 38 L N 0.629 121.853 121.223 0.002 0.000 2.051 38 L HA -0.148 4.190 4.340 -0.003 0.000 0.214 38 L C 1.410 178.288 176.870 0.013 0.000 1.076 38 L CA 1.868 56.714 54.840 0.011 0.000 0.758 38 L CB -0.218 41.855 42.059 0.025 0.000 0.890 38 L HN 0.094 nan 8.230 nan 0.000 0.433 39 L N -0.620 120.609 121.223 0.010 0.000 3.062 39 L HA 0.192 4.530 4.340 -0.003 0.000 0.255 39 L C 0.324 177.191 176.870 -0.004 0.000 1.274 39 L CA -0.582 54.269 54.840 0.018 0.000 1.047 39 L CB -0.026 42.050 42.059 0.029 0.000 1.402 39 L HN 0.011 nan 8.230 nan 0.000 0.550 40 K N 0.373 120.738 120.400 -0.058 0.000 2.485 40 K HA -0.032 4.286 4.320 -0.003 0.000 0.277 40 K C 0.672 177.191 176.600 -0.135 0.000 0.990 40 K CA 0.745 56.933 56.287 -0.166 0.000 0.994 40 K CB 0.056 32.370 32.500 -0.309 0.000 0.906 40 K HN 0.198 nan 8.250 nan 0.000 0.488 41 H N 0.185 119.276 119.070 0.034 0.000 3.415 41 H HA -0.163 4.392 4.556 -0.003 0.000 0.213 41 H C -0.682 174.665 175.328 0.032 0.000 1.091 41 H CA 0.996 57.063 56.048 0.032 0.000 1.182 41 H CB -1.062 28.718 29.762 0.030 0.000 1.160 41 H HN 0.495 nan 8.280 nan 0.000 0.319 42 K N 0.986 121.458 120.400 0.120 0.000 2.130 42 K HA 0.625 4.943 4.320 -0.003 0.000 0.268 42 K C 0.280 176.918 176.600 0.065 0.000 0.983 42 K CA -0.708 55.629 56.287 0.084 0.000 0.893 42 K CB 2.551 35.087 32.500 0.061 0.000 1.066 42 K HN -0.086 nan 8.250 nan 0.000 0.450 43 V N 4.798 124.747 119.914 0.058 0.000 2.444 43 V HA 0.417 4.535 4.120 -0.003 0.000 0.294 43 V C -0.025 176.091 176.094 0.036 0.000 1.022 43 V CA -0.831 61.498 62.300 0.048 0.000 0.850 43 V CB 1.442 33.300 31.823 0.059 0.000 0.992 43 V HN 0.534 nan 8.190 nan 0.000 0.426 44 I N 3.516 124.092 120.570 0.009 0.000 2.441 44 I HA 0.693 4.862 4.170 -0.003 0.000 0.295 44 I C 0.392 176.501 176.117 -0.012 0.000 0.994 44 I CA -0.661 60.635 61.300 -0.007 0.000 1.144 44 I CB 1.950 39.930 38.000 -0.032 0.000 1.314 44 I HN 0.628 nan 8.210 nan 0.000 0.445 45 A N 3.941 126.752 122.820 -0.015 0.000 2.276 45 A HA 0.416 4.734 4.320 -0.003 0.000 0.300 45 A C 0.122 177.643 177.584 -0.104 0.000 1.235 45 A CA -0.311 51.708 52.037 -0.031 0.000 0.867 45 A CB 0.691 19.691 19.000 -0.000 0.000 1.137 45 A HN 0.679 nan 8.150 nan 0.000 0.527 46 S N 2.143 117.775 115.700 -0.114 0.000 2.466 46 S HA 0.331 4.800 4.470 -0.003 0.000 0.313 46 S C -0.569 173.887 174.600 -0.241 0.000 1.078 46 S CA -0.461 57.693 58.200 -0.077 0.000 1.115 46 S CB -0.643 62.565 63.200 0.014 0.000 1.006 46 S HN 0.699 nan 8.310 nan 0.000 0.487 47 C N 6.412 125.431 119.300 -0.469 0.000 2.146 47 C HA 0.442 4.900 4.460 -0.003 0.000 0.338 47 C C -0.264 174.168 174.990 -0.930 0.000 1.074 47 C CA -0.776 57.618 59.018 -1.039 0.000 1.527 47 C CB -1.990 25.331 27.740 -0.699 0.000 1.915 47 C HN 0.805 nan 8.230 nan 0.000 0.453 48 F N 3.052 122.525 119.950 -0.796 0.000 2.425 48 F HA 0.320 4.845 4.527 -0.003 0.000 0.354 48 F C 0.899 176.635 175.800 -0.107 0.000 1.162 48 F CA -0.896 56.929 58.000 -0.291 0.000 1.250 48 F CB -0.131 38.761 39.000 -0.180 0.000 1.579 48 F HN 0.533 nan 8.300 nan 0.000 0.589 49 F N 0.014 119.994 119.950 0.049 0.000 2.451 49 F HA -0.067 4.458 4.527 -0.003 0.000 0.299 49 F C 1.274 177.069 175.800 -0.007 0.000 1.101 49 F CA 0.614 58.673 58.000 0.098 0.000 1.436 49 F CB -0.067 38.858 39.000 -0.124 0.000 1.074 49 F HN 0.261 nan 8.300 nan 0.000 0.553 50 E N 0.803 121.110 120.200 0.178 0.000 2.191 50 E HA 0.554 4.902 4.350 -0.003 0.000 0.263 50 E C -0.673 176.056 176.600 0.215 0.000 0.881 50 E CA -0.842 55.636 56.400 0.130 0.000 0.757 50 E CB 1.347 31.094 29.700 0.078 0.000 1.147 50 E HN 0.043 nan 8.360 nan 0.000 0.414 51 A N 3.205 126.130 122.820 0.175 0.000 2.483 51 A HA 0.317 4.636 4.320 -0.003 0.000 0.238 51 A C 0.077 177.771 177.584 0.182 0.000 1.070 51 A CA 0.421 52.562 52.037 0.174 0.000 0.770 51 A CB 0.546 19.601 19.000 0.091 0.000 1.008 51 A HN 0.479 nan 8.150 nan 0.000 0.497 52 S N 1.386 117.173 115.700 0.145 0.000 2.465 52 S HA 0.229 4.697 4.470 -0.003 0.000 0.186 52 S C 0.698 175.276 174.600 -0.037 0.000 0.839 52 S CA 0.134 58.406 58.200 0.120 0.000 1.037 52 S CB -0.362 63.005 63.200 0.280 0.000 1.407 52 S HN 0.787 nan 8.310 nan 0.000 0.396 53 T N 3.481 118.007 114.554 -0.047 0.000 2.624 53 T HA -0.188 4.161 4.350 -0.003 0.000 0.268 53 T C 1.848 176.511 174.700 -0.062 0.000 1.041 53 T CA 1.822 63.871 62.100 -0.084 0.000 1.159 53 T CB -0.310 68.534 68.868 -0.040 0.000 0.863 53 T HN 0.673 nan 8.240 nan 0.000 0.434 54 R N 0.279 120.783 120.500 0.006 0.000 2.096 54 R HA -0.100 4.238 4.340 -0.003 0.000 0.235 54 R C 2.340 178.674 176.300 0.057 0.000 1.127 54 R CA 1.651 57.771 56.100 0.035 0.000 0.968 54 R CB -0.383 29.960 30.300 0.071 0.000 0.861 54 R HN 0.312 nan 8.270 nan 0.000 0.440 55 T N 0.144 114.766 114.554 0.113 0.000 2.851 55 T HA -0.030 4.318 4.350 -0.003 0.000 0.262 55 T C 1.706 176.547 174.700 0.234 0.000 1.043 55 T CA 0.937 63.184 62.100 0.245 0.000 1.140 55 T CB -0.105 69.025 68.868 0.438 0.000 0.872 55 T HN 0.294 nan 8.240 nan 0.000 0.446 56 R N 0.713 121.111 120.500 -0.170 0.000 2.070 56 R HA 0.027 4.366 4.340 -0.003 0.000 0.233 56 R C 2.329 178.533 176.300 -0.160 0.000 1.137 56 R CA 1.185 56.921 56.100 -0.605 0.000 0.945 56 R CB -0.419 29.042 30.300 -1.398 0.000 0.845 56 R HN 0.333 nan 8.270 nan 0.000 0.430 57 L N 0.176 121.330 121.223 -0.115 0.000 2.083 57 L HA -0.169 4.169 4.340 -0.003 0.000 0.209 57 L C 2.704 179.582 176.870 0.013 0.000 1.083 57 L CA 1.390 56.207 54.840 -0.039 0.000 0.752 57 L CB -0.531 41.504 42.059 -0.040 0.000 0.899 57 L HN 0.321 nan 8.230 nan 0.000 0.433 58 S N -0.076 115.637 115.700 0.021 0.000 2.348 58 S HA -0.200 4.268 4.470 -0.003 0.000 0.221 58 S C 2.003 176.617 174.600 0.024 0.000 1.033 58 S CA 1.265 59.458 58.200 -0.012 0.000 1.010 58 S CB -0.366 62.810 63.200 -0.040 0.000 0.891 58 S HN 0.311 nan 8.310 nan 0.000 0.442 59 F N 1.603 121.567 119.950 0.023 0.000 2.069 59 F HA -0.117 4.408 4.527 -0.003 0.000 0.298 59 F C 2.714 178.515 175.800 0.000 0.000 1.113 59 F CA 1.933 59.959 58.000 0.043 0.000 1.214 59 F CB -0.223 38.860 39.000 0.139 0.000 0.978 59 F HN 0.330 nan 8.300 nan 0.000 0.474 60 E N -0.858 119.467 120.200 0.209 0.000 2.110 60 E HA -0.192 4.157 4.350 -0.003 0.000 0.193 60 E C 2.057 178.721 176.600 0.105 0.000 0.988 60 E CA 1.684 58.135 56.400 0.084 0.000 0.804 60 E CB -0.245 29.498 29.700 0.072 0.000 0.745 60 E HN 0.350 nan 8.360 nan 0.000 0.458 61 T N 0.339 114.962 114.554 0.116 0.000 2.777 61 T HA -0.106 4.242 4.350 -0.003 0.000 0.266 61 T C 2.112 176.847 174.700 0.058 0.000 1.040 61 T CA 1.218 63.383 62.100 0.109 0.000 1.141 61 T CB -0.116 68.765 68.868 0.022 0.000 0.868 61 T HN 0.052 nan 8.240 nan 0.000 0.444 62 S N 1.239 116.950 115.700 0.019 0.000 2.370 62 S HA -0.069 4.399 4.470 -0.003 0.000 0.226 62 S C 2.102 176.713 174.600 0.017 0.000 1.033 62 S CA 1.212 59.408 58.200 -0.006 0.000 1.011 62 S CB -0.389 62.802 63.200 -0.015 0.000 0.852 62 S HN 0.408 nan 8.310 nan 0.000 0.457 63 M N 0.707 120.311 119.600 0.006 0.000 2.073 63 M HA -0.167 4.311 4.480 -0.003 0.000 0.258 63 M C 2.070 178.293 176.300 -0.129 0.000 1.070 63 M CA 1.541 56.788 55.300 -0.087 0.000 1.103 63 M CB -0.617 31.862 32.600 -0.201 0.000 1.321 63 M HN 0.360 nan 8.290 nan 0.000 0.405 64 H N -0.593 118.494 119.070 0.028 0.000 2.495 64 H HA 0.032 4.586 4.556 -0.003 0.000 0.287 64 H C 2.014 177.349 175.328 0.011 0.000 1.033 64 H CA 0.886 56.943 56.048 0.016 0.000 1.307 64 H CB -0.189 29.577 29.762 0.008 0.000 1.401 64 H HN 0.243 nan 8.280 nan 0.000 0.555 65 R N 0.728 121.293 120.500 0.108 0.000 2.285 65 R HA 0.020 4.358 4.340 -0.003 0.000 0.213 65 R C 1.838 178.172 176.300 0.056 0.000 1.068 65 R CA 0.300 56.441 56.100 0.068 0.000 1.004 65 R CB -0.179 30.141 30.300 0.034 0.000 0.873 65 R HN 0.365 nan 8.270 nan 0.000 0.467 66 L N -1.382 119.869 121.223 0.046 0.000 2.693 66 L HA 0.236 4.574 4.340 -0.003 0.000 0.235 66 L C 1.044 177.930 176.870 0.026 0.000 1.127 66 L CA 0.462 55.323 54.840 0.035 0.000 0.914 66 L CB 0.402 42.479 42.059 0.031 0.000 1.193 66 L HN 0.308 nan 8.230 nan 0.000 0.502 67 G N 0.372 109.196 108.800 0.040 0.000 2.176 67 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.232 67 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.232 67 G C 0.372 175.288 174.900 0.027 0.000 0.986 67 G CA 0.002 45.121 45.100 0.033 0.000 0.643 67 G HN 0.443 nan 8.290 nan 0.000 0.522 68 A N 0.099 122.923 122.820 0.006 0.000 2.304 68 A HA 0.808 5.126 4.320 -0.003 0.000 0.271 68 A C 0.777 178.349 177.584 -0.021 0.000 1.091 68 A CA 0.789 52.822 52.037 -0.008 0.000 0.812 68 A CB 0.693 19.677 19.000 -0.026 0.000 1.056 68 A HN 0.970 nan 8.150 nan 0.000 0.489 69 S N -0.741 114.970 115.700 0.018 0.000 2.646 69 S HA 0.577 5.046 4.470 -0.003 0.000 0.276 69 S C -0.318 174.273 174.600 -0.015 0.000 1.222 69 S CA -0.483 57.746 58.200 0.048 0.000 1.014 69 S CB 1.255 64.500 63.200 0.075 0.000 0.991 69 S HN 0.626 nan 8.310 nan 0.000 0.533 70 V N 2.155 122.078 119.914 0.015 0.000 2.789 70 V HA 0.740 4.858 4.120 -0.003 0.000 0.311 70 V C -0.422 175.694 176.094 0.037 0.000 1.073 70 V CA -0.800 61.494 62.300 -0.010 0.000 0.921 70 V CB 1.606 33.396 31.823 -0.055 0.000 1.009 70 V HN 0.773 nan 8.190 nan 0.000 0.426 71 V N 0.599 120.530 119.914 0.029 0.000 3.007 71 V HA 1.157 5.275 4.120 -0.003 0.000 0.311 71 V C -0.033 176.079 176.094 0.029 0.000 1.120 71 V CA 0.180 62.510 62.300 0.049 0.000 0.980 71 V CB 1.515 33.382 31.823 0.072 0.000 1.033 71 V HN 1.511 nan 8.190 nan 0.000 0.429 72 G N 1.660 110.488 108.800 0.047 0.000 2.325 72 G HA2 0.707 4.666 3.960 -0.003 0.000 0.295 72 G HA3 0.707 4.666 3.960 -0.003 0.000 0.295 72 G C -1.581 173.365 174.900 0.077 0.000 1.274 72 G CA 0.025 45.104 45.100 -0.034 0.000 0.857 72 G HN 2.165 nan 8.290 nan 0.000 0.499 73 F N -1.665 118.271 119.950 -0.024 0.000 2.713 73 F HA 0.908 5.433 4.527 -0.003 0.000 0.311 73 F C -0.434 175.360 175.800 -0.010 0.000 1.141 73 F CA -0.867 57.107 58.000 -0.043 0.000 0.939 73 F CB 1.424 40.368 39.000 -0.093 0.000 1.325 73 F HN 0.820 nan 8.300 nan 0.000 0.453 74 S N -0.224 115.614 115.700 0.229 0.000 2.715 74 S HA 0.473 4.941 4.470 -0.003 0.000 0.307 74 S C -1.088 173.639 174.600 0.212 0.000 1.119 74 S CA -0.353 57.953 58.200 0.176 0.000 0.937 74 S CB 1.231 64.462 63.200 0.050 0.000 1.150 74 S HN 1.073 nan 8.310 nan 0.000 0.521 75 D N 1.867 122.368 120.400 0.169 0.000 3.350 75 D HA -0.162 4.477 4.640 -0.003 0.000 0.192 75 D C -0.092 176.274 176.300 0.110 0.000 1.258 75 D CA 0.889 54.964 54.000 0.125 0.000 0.762 75 D CB -0.814 40.031 40.800 0.076 0.000 0.888 75 D HN 0.562 nan 8.370 nan 0.000 0.415 76 S N 1.653 117.431 115.700 0.130 0.000 2.519 76 S HA 0.434 4.902 4.470 -0.003 0.000 0.320 76 S C 1.725 176.336 174.600 0.018 0.000 1.179 76 S CA -0.222 57.998 58.200 0.034 0.000 1.173 76 S CB 1.249 64.455 63.200 0.010 0.000 1.224 76 S HN 0.498 nan 8.310 nan 0.000 0.542 77 A N 3.373 126.194 122.820 0.002 0.000 1.903 77 A HA -0.120 4.198 4.320 -0.003 0.000 0.219 77 A C 1.178 178.757 177.584 -0.009 0.000 1.191 77 A CA 1.339 53.376 52.037 -0.001 0.000 0.638 77 A CB -0.418 18.578 19.000 -0.006 0.000 0.823 77 A HN 0.771 nan 8.150 nan 0.000 0.451 78 N N -2.837 115.849 118.700 -0.024 0.000 2.336 78 N HA 0.318 5.056 4.740 -0.003 0.000 0.290 78 N C 0.321 175.809 175.510 -0.037 0.000 1.058 78 N CA 0.639 53.675 53.050 -0.024 0.000 0.865 78 N CB 1.646 40.117 38.487 -0.026 0.000 1.581 78 N HN 0.191 nan 8.380 nan 0.000 0.480 79 T N 1.437 115.980 114.554 -0.017 0.000 12.865 79 T HA -0.311 4.037 4.350 -0.003 0.000 0.419 79 T C -0.253 174.432 174.700 -0.024 0.000 1.441 79 T CA 2.214 64.310 62.100 -0.007 0.000 2.371 79 T CB -1.239 67.614 68.868 -0.026 0.000 2.828 79 T HN 0.895 nan 8.240 nan 0.000 0.716 80 S N -0.229 115.392 115.700 -0.133 0.000 2.753 80 S HA 0.196 4.665 4.470 -0.003 0.000 0.856 80 S C -0.893 173.553 174.600 -0.258 0.000 0.814 80 S CA 0.125 58.117 58.200 -0.345 0.000 1.543 80 S CB -0.692 62.069 63.200 -0.731 0.000 1.109 80 S HN 1.909 nan 8.310 nan 0.000 0.287 81 L N 2.420 123.505 121.223 -0.230 0.000 1.383 81 L HA 0.333 4.671 4.340 -0.003 0.000 0.678 81 L C 0.420 177.256 176.870 -0.057 0.000 1.138 81 L CA 1.982 56.762 54.840 -0.101 0.000 1.402 81 L CB -0.949 41.087 42.059 -0.038 0.000 2.256 81 L HN 2.423 nan 8.230 nan 0.000 1.027 82 G N 2.135 110.906 108.800 -0.049 0.000 2.359 82 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.298 82 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.298 82 G C 0.381 175.257 174.900 -0.042 0.000 1.030 82 G CA 0.357 45.439 45.100 -0.030 0.000 1.149 82 G HN 0.776 nan 8.290 nan 0.000 0.512 83 K N -0.428 119.935 120.400 -0.061 0.000 2.572 83 K HA 0.187 4.505 4.320 -0.003 0.000 0.273 83 K C 0.932 177.510 176.600 -0.037 0.000 0.990 83 K CA 1.529 57.782 56.287 -0.057 0.000 1.097 83 K CB 0.380 32.845 32.500 -0.059 0.000 0.819 83 K HN 0.729 nan 8.250 nan 0.000 0.482 84 K N -0.062 120.318 120.400 -0.033 0.000 2.998 84 K HA 0.159 4.477 4.320 -0.003 0.000 0.300 84 K C 0.312 176.898 176.600 -0.023 0.000 3.036 84 K CA 0.682 56.954 56.287 -0.025 0.000 1.614 84 K CB -0.409 32.077 32.500 -0.023 0.000 3.244 84 K HN 0.580 nan 8.250 nan 0.000 0.272 85 G N 1.612 110.397 108.800 -0.025 0.000 4.657 85 G HA2 0.127 4.085 3.960 -0.003 0.000 0.213 85 G HA3 0.127 4.085 3.960 -0.003 0.000 0.213 85 G C -0.811 174.070 174.900 -0.032 0.000 0.912 85 G CA 0.227 45.312 45.100 -0.026 0.000 0.815 85 G HN 0.387 nan 8.290 nan 0.000 0.384 86 E N 0.913 121.093 120.200 -0.035 0.000 2.409 86 E HA 0.410 4.758 4.350 -0.003 0.000 0.257 86 E C 0.605 177.167 176.600 -0.063 0.000 1.150 86 E CA 0.078 56.450 56.400 -0.047 0.000 0.942 86 E CB 0.189 29.863 29.700 -0.044 0.000 0.979 86 E HN 0.122 nan 8.360 nan 0.000 0.447 87 T N -0.218 114.279 114.554 -0.094 0.000 2.860 87 T HA 0.022 4.371 4.350 -0.003 0.000 0.299 87 T C 0.950 175.552 174.700 -0.164 0.000 1.045 87 T CA -0.675 61.343 62.100 -0.138 0.000 1.071 87 T CB 0.876 69.632 68.868 -0.187 0.000 0.985 87 T HN 0.534 nan 8.240 nan 0.000 0.537 88 L N 1.736 122.838 121.223 -0.202 0.000 2.131 88 L HA 0.132 4.470 4.340 -0.003 0.000 0.210 88 L C 2.637 179.321 176.870 -0.310 0.000 1.092 88 L CA 2.107 56.809 54.840 -0.230 0.000 0.759 88 L CB -1.661 40.214 42.059 -0.308 0.000 0.903 88 L HN 0.929 nan 8.230 nan 0.000 0.435 89 A N -0.624 121.887 122.820 -0.515 0.000 1.883 89 A HA -0.239 4.079 4.320 -0.003 0.000 0.217 89 A C 2.027 179.288 177.584 -0.538 0.000 1.186 89 A CA 2.027 53.473 52.037 -0.984 0.000 0.624 89 A CB -0.864 17.222 19.000 -1.524 0.000 0.822 89 A HN 0.506 nan 8.150 nan 0.000 0.444 90 D N -0.978 119.232 120.400 -0.317 0.000 2.144 90 D HA -0.055 4.583 4.640 -0.003 0.000 0.200 90 D C 2.066 178.310 176.300 -0.093 0.000 0.978 90 D CA 1.658 55.567 54.000 -0.152 0.000 0.833 90 D CB -0.520 40.215 40.800 -0.110 0.000 0.961 90 D HN 0.399 nan 8.370 nan 0.000 0.470 91 T N 0.709 115.217 114.554 -0.076 0.000 2.708 91 T HA -0.120 4.228 4.350 -0.003 0.000 0.266 91 T C 1.917 176.624 174.700 0.012 0.000 1.037 91 T CA 0.536 62.638 62.100 0.004 0.000 1.146 91 T CB -0.113 68.822 68.868 0.111 0.000 0.865 91 T HN 0.022 nan 8.240 nan 0.000 0.435 92 I N 1.256 121.828 120.570 0.003 0.000 2.252 92 I HA -0.096 4.073 4.170 -0.003 0.000 0.245 92 I C 2.619 178.743 176.117 0.011 0.000 1.102 92 I CA 0.945 62.266 61.300 0.035 0.000 1.385 92 I CB -0.809 37.222 38.000 0.051 0.000 1.064 92 I HN 0.106 nan 8.210 nan 0.000 0.414 93 S N -0.110 115.601 115.700 0.018 0.000 2.368 93 S HA -0.203 4.265 4.470 -0.003 0.000 0.226 93 S C 2.180 176.746 174.600 -0.058 0.000 1.044 93 S CA 1.808 60.028 58.200 0.033 0.000 1.062 93 S CB -0.507 62.723 63.200 0.050 0.000 0.931 93 S HN 0.282 nan 8.310 nan 0.000 0.440 94 V N 1.901 121.743 119.914 -0.120 0.000 2.244 94 V HA -0.147 3.971 4.120 -0.003 0.000 0.244 94 V C 2.073 177.804 176.094 -0.604 0.000 1.042 94 V CA 1.703 63.838 62.300 -0.274 0.000 1.006 94 V CB -0.668 31.022 31.823 -0.222 0.000 0.641 94 V HN 0.448 nan 8.190 nan 0.000 0.446 95 I N 1.369 121.643 120.570 -0.494 0.000 2.315 95 I HA -0.249 3.920 4.170 -0.003 0.000 0.251 95 I C 2.456 178.417 176.117 -0.261 0.000 1.125 95 I CA 1.857 62.865 61.300 -0.485 0.000 1.392 95 I CB -0.468 37.478 38.000 -0.089 0.000 1.065 95 I HN 0.489 nan 8.210 nan 0.000 0.424 96 S N -0.550 115.064 115.700 -0.143 0.000 2.555 96 S HA -0.098 4.370 4.470 -0.003 0.000 0.230 96 S C 1.832 176.419 174.600 -0.023 0.000 0.978 96 S CA 0.988 59.166 58.200 -0.037 0.000 0.934 96 S CB -0.844 62.362 63.200 0.009 0.000 0.766 96 S HN 0.592 nan 8.310 nan 0.000 0.533 97 T N -2.272 112.231 114.554 -0.085 0.000 3.100 97 T HA 0.177 4.525 4.350 -0.003 0.000 0.253 97 T C 1.127 175.960 174.700 0.221 0.000 1.118 97 T CA 0.022 62.147 62.100 0.043 0.000 1.058 97 T CB -0.428 68.474 68.868 0.056 0.000 0.953 97 T HN 0.442 nan 8.240 nan 0.000 0.515 98 Y N 1.838 122.162 120.300 0.040 0.000 2.500 98 Y HA 0.460 5.008 4.550 -0.003 0.000 0.284 98 Y C 1.353 177.273 175.900 0.033 0.000 1.118 98 Y CA -1.265 56.856 58.100 0.036 0.000 1.241 98 Y CB -0.480 38.004 38.460 0.041 0.000 1.171 98 Y HN 0.278 nan 8.280 nan 0.000 0.540 99 V N -2.273 117.759 119.914 0.197 0.000 3.096 99 V HA 0.485 4.603 4.120 -0.003 0.000 0.319 99 V C 0.377 176.516 176.094 0.074 0.000 1.103 99 V CA -0.783 61.589 62.300 0.120 0.000 1.016 99 V CB 2.071 33.955 31.823 0.101 0.000 1.090 99 V HN -0.017 nan 8.190 nan 0.000 0.449 100 D N 0.965 121.399 120.400 0.057 0.000 2.346 100 D HA 0.447 5.085 4.640 -0.003 0.000 0.206 100 D C 0.612 176.923 176.300 0.019 0.000 1.001 100 D CA 1.526 55.549 54.000 0.038 0.000 0.871 100 D CB 1.102 41.928 40.800 0.044 0.000 0.943 100 D HN 0.988 nan 8.370 nan 0.000 0.518 101 A N 0.256 123.088 122.820 0.019 0.000 2.594 101 A HA 0.603 4.922 4.320 -0.003 0.000 0.296 101 A C -1.572 176.011 177.584 -0.001 0.000 1.061 101 A CA -0.619 51.422 52.037 0.006 0.000 0.689 101 A CB 1.082 20.082 19.000 0.000 0.000 1.280 101 A HN 0.007 nan 8.150 nan 0.000 0.406 102 I N 1.515 122.083 120.570 -0.004 0.000 2.436 102 I HA 0.482 4.650 4.170 -0.003 0.000 0.289 102 I C -0.793 175.270 176.117 -0.090 0.000 1.010 102 I CA -0.957 60.323 61.300 -0.032 0.000 1.098 102 I CB 2.030 40.035 38.000 0.009 0.000 1.266 102 I HN 0.351 nan 8.210 nan 0.000 0.434 103 V N 7.612 127.412 119.914 -0.191 0.000 2.417 103 V HA 0.564 4.682 4.120 -0.003 0.000 0.291 103 V C -0.067 175.796 176.094 -0.384 0.000 1.024 103 V CA -0.425 61.654 62.300 -0.367 0.000 0.861 103 V CB 1.577 33.017 31.823 -0.638 0.000 0.985 103 V HN 0.743 nan 8.190 nan 0.000 0.436 104 M N 4.488 123.874 119.600 -0.357 0.000 2.484 104 M HA 0.746 5.224 4.480 -0.003 0.000 0.289 104 M C -1.054 175.016 176.300 -0.382 0.000 1.206 104 M CA -0.833 54.262 55.300 -0.341 0.000 0.892 104 M CB 2.622 35.233 32.600 0.019 0.000 1.712 104 M HN 0.465 nan 8.290 nan 0.000 0.462 105 R N 1.542 121.742 120.500 -0.500 0.000 2.534 105 R HA 0.579 4.917 4.340 -0.003 0.000 0.301 105 R C -1.839 174.480 176.300 0.032 0.000 0.961 105 R CA -0.384 55.526 56.100 -0.316 0.000 0.871 105 R CB 1.395 31.387 30.300 -0.512 0.000 1.170 105 R HN 0.914 nan 8.270 nan 0.000 0.446 106 H N 4.721 123.762 119.070 -0.048 0.000 2.930 106 H HA 0.283 4.837 4.556 -0.003 0.000 0.371 106 H C -2.259 173.048 175.328 -0.033 0.000 1.169 106 H CA -1.971 54.066 56.048 -0.018 0.000 1.157 106 H CB 2.933 32.599 29.762 -0.161 0.000 1.789 106 H HN 0.437 nan 8.280 nan 0.000 0.547 107 P HA -0.007 nan 4.420 nan 0.000 0.236 107 P C -0.351 177.035 177.300 0.143 0.000 1.177 107 P CA 0.556 63.701 63.100 0.075 0.000 0.773 107 P CB 0.993 32.688 31.700 -0.008 0.000 0.878 108 Q N 0.667 120.668 119.800 0.335 0.000 2.290 108 Q HA 0.255 4.593 4.340 -0.003 0.000 0.259 108 Q C -0.480 175.507 176.000 -0.023 0.000 0.941 108 Q CA -0.682 55.186 55.803 0.109 0.000 0.912 108 Q CB 1.193 29.971 28.738 0.065 0.000 1.244 108 Q HN 0.031 nan 8.270 nan 0.000 0.441 109 E N 0.559 120.744 120.200 -0.025 0.000 2.465 109 E HA 0.180 4.528 4.350 -0.003 0.000 0.260 109 E C 0.923 177.471 176.600 -0.087 0.000 0.980 109 E CA 1.383 57.758 56.400 -0.042 0.000 0.927 109 E CB 0.350 30.036 29.700 -0.023 0.000 0.934 109 E HN 0.874 nan 8.360 nan 0.000 0.459 110 G N 2.043 110.785 108.800 -0.096 0.000 2.254 110 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.225 110 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.225 110 G C 1.267 176.062 174.900 -0.175 0.000 1.003 110 G CA 0.480 45.511 45.100 -0.115 0.000 0.622 110 G HN 0.702 nan 8.290 nan 0.000 0.507 111 A N 0.893 123.545 122.820 -0.281 0.000 1.903 111 A HA 0.173 4.491 4.320 -0.003 0.000 0.219 111 A C 2.880 180.295 177.584 -0.282 0.000 1.191 111 A CA 3.622 55.389 52.037 -0.449 0.000 0.638 111 A CB -1.068 17.436 19.000 -0.825 0.000 0.823 111 A HN 1.941 nan 8.150 nan 0.000 0.451 112 A N -0.956 121.755 122.820 -0.182 0.000 1.930 112 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 112 A C 2.261 179.771 177.584 -0.123 0.000 1.175 112 A CA 1.739 53.703 52.037 -0.122 0.000 0.627 112 A CB -0.444 18.513 19.000 -0.071 0.000 0.815 112 A HN 0.570 nan 8.150 nan 0.000 0.443 113 R N -0.609 119.823 120.500 -0.113 0.000 2.090 113 R HA 0.001 4.339 4.340 -0.003 0.000 0.228 113 R C 2.107 178.346 176.300 -0.101 0.000 1.110 113 R CA 1.243 57.275 56.100 -0.113 0.000 0.973 113 R CB -0.344 29.907 30.300 -0.082 0.000 0.869 113 R HN 0.558 nan 8.270 nan 0.000 0.440 114 L N 0.343 121.517 121.223 -0.080 0.000 2.017 114 L HA -0.097 4.242 4.340 -0.003 0.000 0.208 114 L C 2.331 179.262 176.870 0.101 0.000 1.073 114 L CA 1.821 56.666 54.840 0.009 0.000 0.745 114 L CB -0.420 41.606 42.059 -0.055 0.000 0.894 114 L HN 0.239 nan 8.230 nan 0.000 0.432 115 A N -1.092 121.720 122.820 -0.014 0.000 1.986 115 A HA -0.255 4.064 4.320 -0.003 0.000 0.220 115 A C 2.288 179.872 177.584 -0.000 0.000 1.171 115 A CA 2.369 54.420 52.037 0.024 0.000 0.640 115 A CB -1.230 17.744 19.000 -0.044 0.000 0.811 115 A HN 0.524 nan 8.150 nan 0.000 0.451 116 T N 0.017 114.470 114.554 -0.168 0.000 2.759 116 T HA -0.145 4.203 4.350 -0.003 0.000 0.269 116 T C 1.487 176.038 174.700 -0.248 0.000 1.042 116 T CA 1.772 63.618 62.100 -0.424 0.000 1.140 116 T CB -0.307 68.225 68.868 -0.560 0.000 0.864 116 T HN 0.728 nan 8.240 nan 0.000 0.455 117 E N -0.663 119.425 120.200 -0.187 0.000 2.511 117 E HA 0.038 4.386 4.350 -0.003 0.000 0.196 117 E C 0.512 176.673 176.600 -0.731 0.000 1.066 117 E CA 0.454 56.619 56.400 -0.392 0.000 0.871 117 E CB 0.095 29.537 29.700 -0.430 0.000 0.863 117 E HN 0.553 nan 8.360 nan 0.000 0.520 118 F N -1.093 118.813 119.950 -0.072 0.000 2.871 118 F HA 0.074 4.600 4.527 -0.003 0.000 0.344 118 F C 2.016 177.795 175.800 -0.034 0.000 1.078 118 F CA -0.037 57.933 58.000 -0.050 0.000 1.149 118 F CB 0.585 39.551 39.000 -0.056 0.000 1.087 118 F HN -0.059 nan 8.300 nan 0.000 0.557 119 S N -0.781 114.967 115.700 0.080 0.000 2.527 119 S HA 0.393 4.861 4.470 -0.003 0.000 0.222 119 S C 1.730 176.367 174.600 0.062 0.000 0.985 119 S CA 0.560 58.807 58.200 0.080 0.000 0.921 119 S CB -0.434 62.823 63.200 0.095 0.000 0.772 119 S HN 0.559 nan 8.310 nan 0.000 0.529 120 G N 3.756 112.578 108.800 0.036 0.000 2.565 120 G HA2 -0.443 3.515 3.960 -0.003 0.000 0.295 120 G HA3 -0.443 3.515 3.960 -0.003 0.000 0.295 120 G C 0.574 175.493 174.900 0.032 0.000 1.165 120 G CA 0.321 45.434 45.100 0.021 0.000 0.977 120 G HN 0.714 nan 8.290 nan 0.000 0.546 121 N N 0.847 119.554 118.700 0.012 0.000 2.461 121 N HA 0.089 4.827 4.740 -0.003 0.000 0.188 121 N C 0.757 176.248 175.510 -0.032 0.000 1.134 121 N CA 1.143 54.183 53.050 -0.018 0.000 0.878 121 N CB 0.243 38.721 38.487 -0.016 0.000 0.972 121 N HN 0.583 nan 8.380 nan 0.000 0.456 122 V N 2.866 122.790 119.914 0.017 0.000 2.432 122 V HA 0.267 4.385 4.120 -0.003 0.000 0.271 122 V C -2.130 174.007 176.094 0.071 0.000 1.046 122 V CA -1.445 60.869 62.300 0.024 0.000 0.945 122 V CB 1.140 32.988 31.823 0.042 0.000 0.992 122 V HN 0.063 nan 8.190 nan 0.000 0.471 123 P HA 0.253 nan 4.420 nan 0.000 0.275 123 P C -0.783 176.616 177.300 0.164 0.000 1.228 123 P CA -0.027 63.052 63.100 -0.036 0.000 0.786 123 P CB 1.105 32.705 31.700 -0.166 0.000 0.927 124 V N 3.142 123.290 119.914 0.389 0.000 2.604 124 V HA 0.606 4.724 4.120 -0.003 0.000 0.305 124 V C -1.462 174.705 176.094 0.122 0.000 1.043 124 V CA -0.906 61.486 62.300 0.153 0.000 0.888 124 V CB 1.379 33.233 31.823 0.052 0.000 0.995 124 V HN 0.135 nan 8.190 nan 0.000 0.429 125 L N 4.918 126.162 121.223 0.035 0.000 2.305 125 L HA 0.525 4.863 4.340 -0.003 0.000 0.284 125 L C 0.116 176.990 176.870 0.007 0.000 1.013 125 L CA -0.244 54.629 54.840 0.055 0.000 0.819 125 L CB 1.218 43.327 42.059 0.083 0.000 1.227 125 L HN 0.822 nan 8.230 nan 0.000 0.417 126 N N 2.260 120.997 118.700 0.062 0.000 2.399 126 N HA 0.242 4.981 4.740 -0.003 0.000 0.259 126 N C 0.577 176.164 175.510 0.129 0.000 1.160 126 N CA 0.229 53.306 53.050 0.044 0.000 0.946 126 N CB 1.367 39.886 38.487 0.053 0.000 1.156 126 N HN 0.716 nan 8.380 nan 0.000 0.489 127 A N 2.564 125.402 122.820 0.030 0.000 2.275 127 A HA 0.477 4.795 4.320 -0.003 0.000 0.212 127 A C 0.731 178.285 177.584 -0.051 0.000 1.201 127 A CA 0.362 52.504 52.037 0.175 0.000 0.843 127 A CB -0.623 18.349 19.000 -0.047 0.000 0.873 127 A HN 0.881 nan 8.150 nan 0.000 0.492 128 G N 0.826 109.560 108.800 -0.109 0.000 2.677 128 G HA2 0.327 4.285 3.960 -0.003 0.000 0.321 128 G HA3 0.327 4.285 3.960 -0.003 0.000 0.321 128 G C -1.491 173.355 174.900 -0.091 0.000 1.449 128 G CA -0.224 44.744 45.100 -0.221 0.000 1.064 128 G HN 0.463 nan 8.290 nan 0.000 0.627 129 D N 2.074 122.447 120.400 -0.044 0.000 2.438 129 D HA 0.570 5.208 4.640 -0.003 0.000 0.257 129 D C 1.160 177.462 176.300 0.004 0.000 1.148 129 D CA 0.536 54.527 54.000 -0.014 0.000 0.902 129 D CB 0.684 41.459 40.800 -0.043 0.000 1.062 129 D HN 1.804 nan 8.370 nan 0.000 0.518 130 G N 2.959 111.773 108.800 0.023 0.000 2.594 130 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.297 130 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.297 130 G C 0.710 175.628 174.900 0.031 0.000 1.273 130 G CA 0.760 45.877 45.100 0.028 0.000 0.974 130 G HN 1.174 nan 8.290 nan 0.000 0.552 131 S N 0.554 116.281 115.700 0.045 0.000 2.685 131 S HA 0.213 4.681 4.470 -0.003 0.000 0.240 131 S C 1.053 175.707 174.600 0.090 0.000 0.967 131 S CA 0.864 59.110 58.200 0.077 0.000 1.009 131 S CB -0.077 63.187 63.200 0.107 0.000 0.776 131 S HN 0.858 nan 8.310 nan 0.000 0.467 132 N N 0.809 119.546 118.700 0.062 0.000 2.218 132 N HA 0.056 4.794 4.740 -0.003 0.000 0.231 132 N C -0.140 175.424 175.510 0.090 0.000 1.036 132 N CA 0.010 53.097 53.050 0.063 0.000 1.139 132 N CB 0.370 38.871 38.487 0.022 0.000 1.456 132 N HN 0.263 nan 8.380 nan 0.000 0.608 133 Q N -0.337 119.510 119.800 0.078 0.000 2.241 133 Q HA 0.219 4.557 4.340 -0.003 0.000 0.262 133 Q C -0.988 175.114 176.000 0.171 0.000 1.014 133 Q CA -0.225 55.647 55.803 0.115 0.000 0.885 133 Q CB 1.569 30.362 28.738 0.091 0.000 1.311 133 Q HN 0.558 nan 8.270 nan 0.000 0.461 134 H N 0.926 120.043 119.070 0.078 0.000 3.225 134 H HA 0.159 4.713 4.556 -0.003 0.000 0.205 134 H C -2.088 173.301 175.328 0.102 0.000 1.314 134 H CA -1.601 54.505 56.048 0.097 0.000 1.336 134 H CB 0.443 30.261 29.762 0.094 0.000 2.276 134 H HN 0.302 nan 8.280 nan 0.000 0.535 135 P HA -0.207 nan 4.420 nan 0.000 0.216 135 P C 1.505 178.865 177.300 0.100 0.000 1.154 135 P CA 2.244 65.429 63.100 0.142 0.000 0.865 135 P CB 0.020 31.805 31.700 0.141 0.000 0.789 136 T N -3.011 111.629 114.554 0.144 0.000 2.915 136 T HA -0.181 4.168 4.350 -0.003 0.000 0.269 136 T C 2.112 176.753 174.700 -0.098 0.000 1.071 136 T CA 1.317 63.438 62.100 0.034 0.000 1.132 136 T CB -0.775 68.103 68.868 0.017 0.000 0.878 136 T HN 0.070 nan 8.240 nan 0.000 0.479 137 Q N 1.398 121.030 119.800 -0.280 0.000 2.046 137 Q HA -0.037 4.301 4.340 -0.003 0.000 0.200 137 Q C 2.342 178.283 176.000 -0.098 0.000 0.975 137 Q CA 2.139 57.746 55.803 -0.327 0.000 0.836 137 Q CB -0.971 27.332 28.738 -0.725 0.000 0.896 137 Q HN 0.558 nan 8.270 nan 0.000 0.428 138 T N 1.042 115.558 114.554 -0.063 0.000 2.720 138 T HA -0.126 4.222 4.350 -0.003 0.000 0.268 138 T C 1.676 176.411 174.700 0.059 0.000 1.037 138 T CA 1.397 63.506 62.100 0.014 0.000 1.144 138 T CB -0.291 68.597 68.868 0.034 0.000 0.864 138 T HN 0.230 nan 8.240 nan 0.000 0.444 139 L N 0.740 121.996 121.223 0.055 0.000 2.131 139 L HA -0.094 4.244 4.340 -0.003 0.000 0.210 139 L C 2.393 179.333 176.870 0.116 0.000 1.092 139 L CA 0.987 55.877 54.840 0.083 0.000 0.759 139 L CB -0.599 41.492 42.059 0.053 0.000 0.903 139 L HN 0.344 nan 8.230 nan 0.000 0.435 140 L N -3.110 118.165 121.223 0.086 0.000 2.131 140 L HA -0.003 4.335 4.340 -0.003 0.000 0.206 140 L C 1.873 178.878 176.870 0.226 0.000 1.087 140 L CA 1.436 56.367 54.840 0.152 0.000 0.767 140 L CB -0.871 41.231 42.059 0.071 0.000 0.917 140 L HN -0.009 nan 8.230 nan 0.000 0.441 141 D N 0.958 121.467 120.400 0.181 0.000 2.084 141 D HA -0.164 4.474 4.640 -0.003 0.000 0.194 141 D C 2.377 178.787 176.300 0.184 0.000 0.990 141 D CA 1.928 56.061 54.000 0.222 0.000 0.826 141 D CB -0.406 40.518 40.800 0.205 0.000 0.971 141 D HN 0.389 nan 8.370 nan 0.000 0.453 142 L N -0.204 121.107 121.223 0.146 0.000 2.079 142 L HA -0.174 4.164 4.340 -0.003 0.000 0.210 142 L C 2.429 179.391 176.870 0.153 0.000 1.081 142 L CA 0.888 55.794 54.840 0.110 0.000 0.752 142 L CB -0.384 41.742 42.059 0.112 0.000 0.896 142 L HN 0.005 nan 8.230 nan 0.000 0.433 143 F N 0.369 120.358 119.950 0.065 0.000 2.186 143 F HA -0.236 4.289 4.527 -0.002 0.000 0.299 143 F C 2.446 178.304 175.800 0.096 0.000 1.090 143 F CA 1.767 59.812 58.000 0.076 0.000 1.307 143 F CB -0.038 39.026 39.000 0.107 0.000 1.019 143 F HN -0.044 nan 8.300 nan 0.000 0.489 144 T N 1.277 115.928 114.554 0.162 0.000 2.777 144 T HA -0.141 4.207 4.350 -0.003 0.000 0.266 144 T C 2.013 176.714 174.700 0.002 0.000 1.040 144 T CA 1.689 63.856 62.100 0.111 0.000 1.141 144 T CB -0.367 68.676 68.868 0.292 0.000 0.868 144 T HN 0.248 nan 8.240 nan 0.000 0.444 145 I N 0.986 121.566 120.570 0.017 0.000 2.179 145 I HA -0.225 3.943 4.170 -0.003 0.000 0.242 145 I C 2.893 178.934 176.117 -0.126 0.000 1.088 145 I CA 1.441 62.714 61.300 -0.045 0.000 1.357 145 I CB -0.391 37.594 38.000 -0.026 0.000 1.051 145 I HN 0.275 nan 8.210 nan 0.000 0.409 146 Q N 0.723 120.438 119.800 -0.142 0.000 2.170 146 Q HA -0.274 4.065 4.340 -0.003 0.000 0.203 146 Q C 2.134 178.010 176.000 -0.206 0.000 0.976 146 Q CA 1.769 57.470 55.803 -0.170 0.000 0.858 146 Q CB 0.003 28.660 28.738 -0.136 0.000 0.907 146 Q HN 0.524 nan 8.270 nan 0.000 0.433 147 E N -0.533 119.488 120.200 -0.298 0.000 2.107 147 E HA -0.138 4.210 4.350 -0.003 0.000 0.191 147 E C 1.652 178.113 176.600 -0.232 0.000 0.982 147 E CA 1.609 57.820 56.400 -0.315 0.000 0.809 147 E CB 0.068 29.470 29.700 -0.497 0.000 0.756 147 E HN 0.463 nan 8.360 nan 0.000 0.459 148 T N -2.094 112.307 114.554 -0.255 0.000 3.054 148 T HA 0.065 4.414 4.350 -0.003 0.000 0.259 148 T C 1.599 176.140 174.700 -0.265 0.000 1.092 148 T CA 0.119 62.016 62.100 -0.339 0.000 1.121 148 T CB 0.378 68.910 68.868 -0.560 0.000 0.912 148 T HN 0.001 nan 8.240 nan 0.000 0.489 149 Q N 0.298 119.975 119.800 -0.205 0.000 2.317 149 Q HA 0.343 4.681 4.340 -0.003 0.000 0.220 149 Q C 1.872 177.789 176.000 -0.138 0.000 0.873 149 Q CA 0.722 56.427 55.803 -0.164 0.000 0.936 149 Q CB 0.562 29.213 28.738 -0.145 0.000 1.105 149 Q HN 0.705 nan 8.270 nan 0.000 0.520 150 G N 2.542 111.258 108.800 -0.139 0.000 2.212 150 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.266 150 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.266 150 G C 0.322 175.164 174.900 -0.098 0.000 0.978 150 G CA 0.927 45.961 45.100 -0.110 0.000 0.632 150 G HN 0.444 nan 8.290 nan 0.000 0.537 151 R N -2.161 118.269 120.500 -0.117 0.000 2.741 151 R HA 0.713 5.051 4.340 -0.003 0.000 0.274 151 R C -0.075 176.115 176.300 -0.183 0.000 1.029 151 R CA -0.879 55.150 56.100 -0.119 0.000 0.880 151 R CB 0.128 30.378 30.300 -0.082 0.000 1.264 151 R HN 0.170 nan 8.270 nan 0.000 0.465 152 L N -0.400 120.666 121.223 -0.263 0.000 2.858 152 L HA 0.379 4.717 4.340 -0.003 0.000 0.251 152 L C -0.537 176.161 176.870 -0.287 0.000 1.149 152 L CA -0.141 54.421 54.840 -0.463 0.000 0.955 152 L CB 0.507 41.879 42.059 -1.146 0.000 1.289 152 L HN 0.548 nan 8.230 nan 0.000 0.542 153 D N 0.509 120.853 120.400 -0.093 0.000 2.228 153 D HA 0.223 4.862 4.640 -0.003 0.000 0.247 153 D C -0.192 176.107 176.300 -0.001 0.000 0.995 153 D CA -0.459 53.563 54.000 0.037 0.000 0.903 153 D CB 1.346 42.207 40.800 0.101 0.000 1.205 153 D HN -0.032 nan 8.370 nan 0.000 0.459 154 N N 0.129 118.841 118.700 0.020 0.000 2.688 154 N HA -0.207 4.531 4.740 -0.003 0.000 0.258 154 N C -1.052 174.452 175.510 -0.011 0.000 1.016 154 N CA 0.405 53.461 53.050 0.010 0.000 0.747 154 N CB -1.110 37.380 38.487 0.006 0.000 0.895 154 N HN 0.315 nan 8.380 nan 0.000 0.543 155 L N 0.032 121.240 121.223 -0.026 0.000 2.333 155 L HA 0.423 4.761 4.340 -0.003 0.000 0.269 155 L C 0.397 177.295 176.870 0.048 0.000 1.010 155 L CA -0.842 53.980 54.840 -0.030 0.000 0.818 155 L CB 1.504 43.509 42.059 -0.091 0.000 1.306 155 L HN 0.347 nan 8.230 nan 0.000 0.430 156 H N 1.868 120.883 119.070 -0.093 0.000 2.685 156 H HA 0.345 4.899 4.556 -0.003 0.000 0.286 156 H C -1.011 174.314 175.328 -0.006 0.000 1.102 156 H CA -0.619 55.434 56.048 0.008 0.000 1.254 156 H CB 1.372 31.185 29.762 0.086 0.000 1.397 156 H HN 0.157 nan 8.280 nan 0.000 0.473 157 V N 3.207 123.092 119.914 -0.049 0.000 2.384 157 V HA 0.401 4.519 4.120 -0.003 0.000 0.287 157 V C 0.132 176.334 176.094 0.179 0.000 1.020 157 V CA -0.711 61.581 62.300 -0.014 0.000 0.850 157 V CB 1.291 33.008 31.823 -0.177 0.000 0.987 157 V HN 0.788 nan 8.190 nan 0.000 0.436 158 A N 6.792 129.746 122.820 0.224 0.000 2.305 158 A HA 0.903 5.221 4.320 -0.003 0.000 0.322 158 A C -0.425 177.341 177.584 0.303 0.000 1.187 158 A CA -0.535 51.660 52.037 0.263 0.000 0.825 158 A CB 0.804 19.876 19.000 0.120 0.000 1.164 158 A HN 0.811 nan 8.150 nan 0.000 0.498 159 M N 3.049 122.871 119.600 0.369 0.000 2.190 159 M HA 0.443 4.921 4.480 -0.003 0.000 0.312 159 M C -1.262 175.235 176.300 0.328 0.000 0.990 159 M CA -0.481 55.054 55.300 0.391 0.000 0.927 159 M CB 2.015 34.891 32.600 0.460 0.000 1.571 159 M HN 0.405 nan 8.290 nan 0.000 0.427 160 V N 1.835 121.895 119.914 0.243 0.000 2.769 160 V HA 1.012 5.131 4.120 -0.003 0.000 0.312 160 V C 0.414 176.576 176.094 0.113 0.000 1.061 160 V CA -0.143 62.273 62.300 0.192 0.000 0.931 160 V CB 1.490 33.419 31.823 0.177 0.000 1.010 160 V HN 1.124 nan 8.190 nan 0.000 0.433 161 G N 3.034 111.880 108.800 0.077 0.000 2.317 161 G HA2 -0.085 3.873 3.960 -0.003 0.000 0.196 161 G HA3 -0.085 3.873 3.960 -0.003 0.000 0.196 161 G C -0.938 173.857 174.900 -0.176 0.000 1.255 161 G CA 0.021 45.043 45.100 -0.130 0.000 1.243 161 G HN 0.779 nan 8.290 nan 0.000 0.535 162 D N 1.840 122.132 120.400 -0.181 0.000 2.522 162 D HA 0.474 5.112 4.640 -0.003 0.000 0.218 162 D C 1.852 178.117 176.300 -0.058 0.000 1.149 162 D CA -0.332 53.608 54.000 -0.100 0.000 0.981 162 D CB -0.179 40.592 40.800 -0.048 0.000 1.041 162 D HN 0.384 nan 8.370 nan 0.000 0.518 163 L N 2.242 123.429 121.223 -0.060 0.000 2.395 163 L HA -0.001 4.337 4.340 -0.003 0.000 0.218 163 L C 2.294 179.156 176.870 -0.014 0.000 1.130 163 L CA 0.405 55.202 54.840 -0.072 0.000 0.826 163 L CB -0.107 41.874 42.059 -0.130 0.000 0.941 163 L HN 0.296 nan 8.230 nan 0.000 0.451 164 K N 0.240 120.579 120.400 -0.102 0.000 2.007 164 K HA -0.153 4.165 4.320 -0.003 0.000 0.206 164 K C 1.898 178.384 176.600 -0.191 0.000 1.047 164 K CA 1.590 57.723 56.287 -0.256 0.000 0.937 164 K CB 0.013 32.168 32.500 -0.575 0.000 0.718 164 K HN 0.146 nan 8.250 nan 0.000 0.438 165 Y N -0.194 120.148 120.300 0.070 0.000 2.524 165 Y HA 0.254 4.802 4.550 -0.003 0.000 0.270 165 Y C 1.155 177.002 175.900 -0.088 0.000 1.094 165 Y CA 0.030 58.162 58.100 0.054 0.000 1.276 165 Y CB -0.197 38.276 38.460 0.021 0.000 1.130 165 Y HN 0.012 nan 8.280 nan 0.000 0.536 166 G N 2.144 110.905 108.800 -0.064 0.000 2.255 166 G HA2 0.036 3.994 3.960 -0.003 0.000 0.267 166 G HA3 0.036 3.994 3.960 -0.003 0.000 0.267 166 G C 1.014 175.608 174.900 -0.509 0.000 1.177 166 G CA -0.302 44.683 45.100 -0.191 0.000 1.027 166 G HN 0.525 nan 8.290 nan 0.000 0.437 167 R N 1.475 121.839 120.500 -0.227 0.000 2.148 167 R HA -0.091 4.247 4.340 -0.003 0.000 0.227 167 R C 1.834 178.082 176.300 -0.087 0.000 1.103 167 R CA 1.605 57.623 56.100 -0.137 0.000 0.983 167 R CB -0.749 29.588 30.300 0.062 0.000 0.874 167 R HN 0.381 nan 8.270 nan 0.000 0.451 168 T N 1.759 116.291 114.554 -0.036 0.000 2.746 168 T HA -0.108 4.240 4.350 -0.003 0.000 0.267 168 T C 2.054 176.706 174.700 -0.079 0.000 1.039 168 T CA 1.817 63.922 62.100 0.009 0.000 1.142 168 T CB -0.295 68.639 68.868 0.109 0.000 0.866 168 T HN 0.337 nan 8.240 nan 0.000 0.444 169 V N -0.055 119.776 119.914 -0.138 0.000 2.548 169 V HA -0.124 3.994 4.120 -0.003 0.000 0.249 169 V C 2.073 178.120 176.094 -0.079 0.000 1.055 169 V CA 1.380 63.592 62.300 -0.147 0.000 1.065 169 V CB -1.295 30.478 31.823 -0.084 0.000 0.681 169 V HN 0.590 nan 8.190 nan 0.000 0.462 170 H N 0.614 119.618 119.070 -0.109 0.000 2.299 170 H HA -0.105 4.449 4.556 -0.003 0.000 0.302 170 H C 2.766 178.039 175.328 -0.091 0.000 1.078 170 H CA 1.484 57.447 56.048 -0.142 0.000 1.323 170 H CB -0.084 29.649 29.762 -0.050 0.000 1.381 170 H HN 0.482 nan 8.280 nan 0.000 0.498 171 S N 0.573 116.327 115.700 0.091 0.000 2.370 171 S HA -0.150 4.318 4.470 -0.003 0.000 0.226 171 S C 2.113 176.724 174.600 0.019 0.000 1.033 171 S CA 1.101 59.338 58.200 0.061 0.000 1.011 171 S CB -0.300 62.941 63.200 0.068 0.000 0.852 171 S HN 0.229 nan 8.310 nan 0.000 0.457 172 L N 1.313 122.511 121.223 -0.043 0.000 2.093 172 L HA -0.001 4.337 4.340 -0.003 0.000 0.208 172 L C 2.406 179.275 176.870 -0.001 0.000 1.085 172 L CA 2.105 56.907 54.840 -0.063 0.000 0.755 172 L CB -1.275 40.626 42.059 -0.262 0.000 0.904 172 L HN 0.266 nan 8.230 nan 0.000 0.435 173 T N -0.532 113.990 114.554 -0.052 0.000 2.652 173 T HA -0.252 4.096 4.350 -0.003 0.000 0.267 173 T C 1.781 176.437 174.700 -0.074 0.000 1.039 173 T CA 1.965 63.984 62.100 -0.135 0.000 1.153 173 T CB -0.248 68.439 68.868 -0.301 0.000 0.863 173 T HN 0.487 nan 8.240 nan 0.000 0.428 174 Q N 0.633 120.404 119.800 -0.048 0.000 2.135 174 Q HA -0.068 4.270 4.340 -0.003 0.000 0.204 174 Q C 2.657 178.702 176.000 0.074 0.000 0.981 174 Q CA 1.428 57.232 55.803 0.001 0.000 0.856 174 Q CB -0.333 28.415 28.738 0.016 0.000 0.902 174 Q HN 0.561 nan 8.270 nan 0.000 0.425 175 A N 0.764 123.649 122.820 0.109 0.000 1.930 175 A HA -0.092 4.226 4.320 -0.003 0.000 0.217 175 A C 2.009 179.787 177.584 0.323 0.000 1.175 175 A CA 0.883 53.030 52.037 0.183 0.000 0.627 175 A CB -0.419 18.683 19.000 0.171 0.000 0.815 175 A HN 0.276 nan 8.150 nan 0.000 0.443 176 L N -0.944 120.465 121.223 0.309 0.000 2.313 176 L HA -0.029 4.309 4.340 -0.003 0.000 0.214 176 L C 2.574 179.708 176.870 0.441 0.000 1.119 176 L CA 0.654 55.748 54.840 0.424 0.000 0.809 176 L CB -0.226 42.088 42.059 0.425 0.000 0.933 176 L HN 0.404 nan 8.230 nan 0.000 0.449 177 A N -0.490 122.508 122.820 0.296 0.000 2.252 177 A HA -0.043 4.275 4.320 -0.003 0.000 0.207 177 A C 1.831 179.493 177.584 0.129 0.000 1.194 177 A CA 0.580 52.746 52.037 0.214 0.000 0.809 177 A CB -0.276 18.780 19.000 0.094 0.000 0.814 177 A HN 0.293 nan 8.150 nan 0.000 0.482 178 K N -1.287 119.179 120.400 0.110 0.000 2.358 178 K HA 0.265 4.583 4.320 -0.003 0.000 0.197 178 K C -0.946 175.452 176.600 -0.337 0.000 1.025 178 K CA 0.018 56.231 56.287 -0.124 0.000 1.104 178 K CB 0.331 32.697 32.500 -0.224 0.000 0.855 178 K HN 0.445 nan 8.250 nan 0.000 0.531 179 F N 1.121 121.115 119.950 0.074 0.000 2.538 179 F HA 0.230 4.755 4.527 -0.003 0.000 0.325 179 F C 0.259 176.096 175.800 0.061 0.000 1.066 179 F CA -1.301 56.736 58.000 0.061 0.000 0.946 179 F CB 1.122 40.157 39.000 0.060 0.000 1.199 179 F HN -0.150 nan 8.300 nan 0.000 0.473 180 D N 0.628 121.161 120.400 0.222 0.000 2.302 180 D HA 0.344 4.983 4.640 -0.003 0.000 0.248 180 D C 0.926 177.297 176.300 0.118 0.000 1.094 180 D CA 0.479 54.560 54.000 0.135 0.000 0.897 180 D CB 1.267 42.123 40.800 0.093 0.000 1.200 180 D HN 0.836 nan 8.370 nan 0.000 0.429 181 G N 1.978 110.832 108.800 0.090 0.000 2.225 181 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.267 181 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.267 181 G C 0.104 175.023 174.900 0.031 0.000 1.024 181 G CA -0.253 44.883 45.100 0.059 0.000 0.784 181 G HN 0.506 nan 8.290 nan 0.000 0.507 182 N N -0.229 118.487 118.700 0.027 0.000 2.529 182 N HA 0.512 5.250 4.740 -0.003 0.000 0.278 182 N C 0.310 175.676 175.510 -0.240 0.000 1.146 182 N CA -0.256 52.717 53.050 -0.127 0.000 0.980 182 N CB 1.329 39.718 38.487 -0.162 0.000 1.124 182 N HN 0.429 nan 8.380 nan 0.000 0.458 183 R N 1.808 122.063 120.500 -0.408 0.000 2.387 183 R HA 0.426 4.765 4.340 -0.003 0.000 0.314 183 R C -1.577 174.230 176.300 -0.823 0.000 0.958 183 R CA -0.313 55.493 56.100 -0.489 0.000 0.846 183 R CB 0.068 30.081 30.300 -0.477 0.000 1.147 183 R HN 0.324 nan 8.270 nan 0.000 0.447 184 F N 4.117 123.753 119.950 -0.524 0.000 2.458 184 F HA 0.464 4.990 4.527 -0.002 0.000 0.330 184 F C -0.607 174.578 175.800 -1.026 0.000 1.082 184 F CA -0.482 57.113 58.000 -0.674 0.000 0.995 184 F CB 1.491 40.051 39.000 -0.733 0.000 1.170 184 F HN 0.400 nan 8.300 nan 0.000 0.478 185 Y N 2.309 122.456 120.300 -0.254 0.000 2.326 185 Y HA 0.478 5.026 4.550 -0.004 0.000 0.329 185 Y C -1.159 174.728 175.900 -0.022 0.000 0.973 185 Y CA -1.035 57.015 58.100 -0.084 0.000 1.162 185 Y CB 0.926 39.350 38.460 -0.060 0.000 1.147 185 Y HN 0.305 nan 8.280 nan 0.000 0.456 186 F N 4.492 124.677 119.950 0.391 0.000 2.332 186 F HA 0.497 5.023 4.527 -0.002 0.000 0.368 186 F C -0.293 175.653 175.800 0.243 0.000 1.110 186 F CA -1.567 56.580 58.000 0.244 0.000 1.087 186 F CB 0.534 39.602 39.000 0.114 0.000 1.235 186 F HN 0.291 nan 8.300 nan 0.000 0.470 187 I N 3.736 124.545 120.570 0.398 0.000 2.330 187 I HA 0.701 4.870 4.170 -0.003 0.000 0.286 187 I C -0.081 176.183 176.117 0.244 0.000 1.025 187 I CA -0.222 61.257 61.300 0.299 0.000 1.197 187 I CB 0.764 38.914 38.000 0.250 0.000 1.358 187 I HN 0.664 nan 8.210 nan 0.000 0.467 188 A N 7.867 130.814 122.820 0.210 0.000 2.604 188 A HA 0.791 5.109 4.320 -0.003 0.000 0.295 188 A C -2.925 174.754 177.584 0.158 0.000 1.067 188 A CA -1.233 50.911 52.037 0.178 0.000 0.683 188 A CB 1.495 20.555 19.000 0.101 0.000 1.281 188 A HN 0.382 nan 8.150 nan 0.000 0.407 189 P HA 0.168 nan 4.420 nan 0.000 0.271 189 P C -0.308 177.046 177.300 0.090 0.000 1.216 189 P CA 0.265 63.449 63.100 0.140 0.000 0.776 189 P CB 0.695 32.506 31.700 0.186 0.000 0.881 190 D N 2.540 122.982 120.400 0.069 0.000 2.239 190 D HA -0.225 4.414 4.640 -0.003 0.000 0.202 190 D C 1.797 178.113 176.300 0.028 0.000 0.993 190 D CA 1.652 55.678 54.000 0.043 0.000 0.874 190 D CB -0.861 39.963 40.800 0.040 0.000 0.922 190 D HN 0.385 nan 8.370 nan 0.000 0.464 191 A N -0.075 122.775 122.820 0.049 0.000 2.070 191 A HA 0.056 4.375 4.320 -0.003 0.000 0.220 191 A C 1.680 179.283 177.584 0.032 0.000 1.159 191 A CA 0.743 52.811 52.037 0.053 0.000 0.656 191 A CB -0.374 18.677 19.000 0.086 0.000 0.800 191 A HN 0.360 nan 8.150 nan 0.000 0.453 192 L N -0.662 120.572 121.223 0.019 0.000 3.288 192 L HA 0.393 4.732 4.340 -0.003 0.000 0.293 192 L C 0.609 177.435 176.870 -0.073 0.000 1.294 192 L CA -0.476 54.344 54.840 -0.033 0.000 1.006 192 L CB 0.335 42.399 42.059 0.009 0.000 1.407 192 L HN 0.255 nan 8.230 nan 0.000 0.592 193 A N 0.627 123.399 122.820 -0.079 0.000 2.425 193 A HA 0.349 4.668 4.320 -0.003 0.000 0.242 193 A C 0.204 177.663 177.584 -0.207 0.000 1.077 193 A CA -0.332 51.644 52.037 -0.102 0.000 0.781 193 A CB 0.276 19.233 19.000 -0.071 0.000 1.020 193 A HN 0.340 nan 8.150 nan 0.000 0.494 194 M N 2.716 122.132 119.600 -0.307 0.000 2.269 194 M HA 0.253 4.731 4.480 -0.003 0.000 0.350 194 M C -2.187 173.814 176.300 -0.497 0.000 1.429 194 M CA -1.436 53.559 55.300 -0.509 0.000 1.063 194 M CB -0.360 31.651 32.600 -0.983 0.000 1.841 194 M HN 0.350 nan 8.290 nan 0.000 0.455 195 P HA -0.081 nan 4.420 nan 0.000 0.266 195 P C -0.298 176.732 177.300 -0.449 0.000 1.186 195 P CA 0.169 63.016 63.100 -0.421 0.000 0.767 195 P CB 0.425 31.842 31.700 -0.471 0.000 0.820 196 Q N 2.248 121.907 119.800 -0.235 0.000 2.291 196 Q HA -0.178 4.160 4.340 -0.003 0.000 0.205 196 Q C 1.597 177.493 176.000 -0.173 0.000 0.970 196 Q CA 1.644 57.335 55.803 -0.187 0.000 0.876 196 Q CB -0.879 27.815 28.738 -0.074 0.000 0.935 196 Q HN 0.662 nan 8.270 nan 0.000 0.455 197 Y N -2.481 117.682 120.300 -0.228 0.000 2.457 197 Y HA 0.115 4.664 4.550 -0.002 0.000 0.292 197 Y C 1.380 177.134 175.900 -0.243 0.000 1.125 197 Y CA 0.396 58.376 58.100 -0.200 0.000 1.254 197 Y CB -0.093 38.258 38.460 -0.182 0.000 1.012 197 Y HN 0.028 nan 8.280 nan 0.000 0.555 198 I N 0.664 120.612 120.570 -1.037 0.000 2.480 198 I HA -0.141 4.027 4.170 -0.003 0.000 0.251 198 I C 2.197 177.941 176.117 -0.621 0.000 1.124 198 I CA 0.850 61.602 61.300 -0.912 0.000 1.444 198 I CB -0.659 36.704 38.000 -1.062 0.000 1.098 198 I HN 0.386 nan 8.210 nan 0.000 0.428 199 L N 0.270 121.107 121.223 -0.644 0.000 2.056 199 L HA -0.191 4.147 4.340 -0.003 0.000 0.207 199 L C 2.243 178.975 176.870 -0.229 0.000 1.078 199 L CA 1.192 55.634 54.840 -0.663 0.000 0.749 199 L CB -0.734 40.882 42.059 -0.738 0.000 0.901 199 L HN 0.190 nan 8.230 nan 0.000 0.433 200 D N 0.139 120.455 120.400 -0.140 0.000 2.087 200 D HA -0.248 4.390 4.640 -0.003 0.000 0.192 200 D C 2.159 178.450 176.300 -0.014 0.000 0.993 200 D CA 1.271 55.261 54.000 -0.017 0.000 0.828 200 D CB -0.293 40.505 40.800 -0.004 0.000 0.968 200 D HN 0.168 nan 8.370 nan 0.000 0.448 201 M N 0.689 120.251 119.600 -0.064 0.000 2.108 201 M HA -0.199 4.279 4.480 -0.003 0.000 0.257 201 M C 2.030 178.317 176.300 -0.021 0.000 1.071 201 M CA 1.420 56.694 55.300 -0.043 0.000 1.093 201 M CB -0.509 32.043 32.600 -0.080 0.000 1.345 201 M HN 0.029 nan 8.290 nan 0.000 0.403 202 L N -0.629 120.565 121.223 -0.047 0.000 2.217 202 L HA -0.181 4.158 4.340 -0.003 0.000 0.211 202 L C 2.048 179.024 176.870 0.177 0.000 1.107 202 L CA 0.723 55.595 54.840 0.053 0.000 0.783 202 L CB -0.843 41.224 42.059 0.012 0.000 0.919 202 L HN 0.229 nan 8.230 nan 0.000 0.442 203 D N 0.445 120.961 120.400 0.194 0.000 2.084 203 D HA -0.160 4.478 4.640 -0.003 0.000 0.196 203 D C 2.080 178.446 176.300 0.109 0.000 0.985 203 D CA 1.178 55.298 54.000 0.201 0.000 0.826 203 D CB 0.003 40.920 40.800 0.194 0.000 0.978 203 D HN 0.368 nan 8.370 nan 0.000 0.456 204 E N 0.756 121.002 120.200 0.077 0.000 2.058 204 E HA -0.151 4.197 4.350 -0.003 0.000 0.194 204 E C 1.687 178.316 176.600 0.050 0.000 0.997 204 E CA 0.885 57.316 56.400 0.051 0.000 0.801 204 E CB -0.049 29.672 29.700 0.035 0.000 0.746 204 E HN 0.224 nan 8.360 nan 0.000 0.450 205 K N 0.002 120.436 120.400 0.056 0.000 2.589 205 K HA 0.038 4.357 4.320 -0.003 0.000 0.192 205 K C 0.614 177.256 176.600 0.070 0.000 1.029 205 K CA 0.403 56.723 56.287 0.056 0.000 1.031 205 K CB 0.196 32.731 32.500 0.058 0.000 0.821 205 K HN 0.240 nan 8.250 nan 0.000 0.502 206 G N 2.396 111.242 108.800 0.077 0.000 2.350 206 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.298 206 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.298 206 G C -0.115 174.840 174.900 0.092 0.000 1.037 206 G CA -0.021 45.122 45.100 0.072 0.000 1.074 206 G HN 0.283 nan 8.290 nan 0.000 0.511 207 I N 0.277 120.936 120.570 0.149 0.000 2.412 207 I HA 0.597 4.765 4.170 -0.003 0.000 0.296 207 I C 0.871 177.114 176.117 0.210 0.000 0.987 207 I CA -0.924 60.490 61.300 0.190 0.000 1.180 207 I CB 1.939 40.095 38.000 0.261 0.000 1.340 207 I HN 0.327 nan 8.210 nan 0.000 0.455 208 A N 8.070 130.954 122.820 0.107 0.000 2.454 208 A HA 0.440 4.758 4.320 -0.003 0.000 0.260 208 A C -0.750 176.877 177.584 0.072 0.000 1.106 208 A CA -0.164 51.864 52.037 -0.015 0.000 0.780 208 A CB 0.156 19.096 19.000 -0.101 0.000 1.044 208 A HN 0.837 nan 8.150 nan 0.000 0.498 209 W N 1.410 122.639 121.300 -0.119 0.000 3.372 209 W HA 0.634 5.292 4.660 -0.002 0.000 0.315 209 W C -0.996 175.419 176.519 -0.173 0.000 1.223 209 W CA -0.401 56.820 57.345 -0.207 0.000 1.202 209 W CB 0.848 30.254 29.460 -0.090 0.000 1.367 209 W HN 0.994 nan 8.180 nan 0.000 0.531 210 S N 2.218 117.972 115.700 0.090 0.000 2.569 210 S HA 0.786 5.255 4.470 -0.003 0.000 0.280 210 S C -1.202 173.526 174.600 0.214 0.000 1.111 210 S CA -1.033 57.197 58.200 0.050 0.000 0.887 210 S CB 2.355 65.536 63.200 -0.032 0.000 1.095 210 S HN 0.525 nan 8.310 nan 0.000 0.476 211 L N 2.886 124.157 121.223 0.079 0.000 2.309 211 L HA 0.598 4.936 4.340 -0.003 0.000 0.282 211 L C -0.169 176.535 176.870 -0.277 0.000 1.036 211 L CA -0.592 54.315 54.840 0.112 0.000 0.806 211 L CB 0.895 43.072 42.059 0.197 0.000 1.220 211 L HN 0.707 nan 8.230 nan 0.000 0.429 212 H N 0.614 119.807 119.070 0.205 0.000 2.865 212 H HA 0.236 4.790 4.556 -0.003 0.000 0.372 212 H C 0.012 175.418 175.328 0.131 0.000 1.173 212 H CA -0.463 55.673 56.048 0.148 0.000 1.147 212 H CB 2.361 32.210 29.762 0.144 0.000 1.805 212 H HN 0.620 nan 8.280 nan 0.000 0.553 213 S N 0.063 115.884 115.700 0.202 0.000 2.512 213 S HA 0.108 4.576 4.470 -0.003 0.000 0.216 213 S C 0.729 175.400 174.600 0.119 0.000 1.006 213 S CA -0.215 58.069 58.200 0.140 0.000 0.915 213 S CB 0.577 63.832 63.200 0.092 0.000 0.824 213 S HN 0.389 nan 8.310 nan 0.000 0.497 214 S N -0.302 115.474 115.700 0.128 0.000 2.549 214 S HA 0.620 5.089 4.470 -0.003 0.000 0.280 214 S C 0.577 175.209 174.600 0.053 0.000 1.109 214 S CA -0.837 57.408 58.200 0.075 0.000 0.905 214 S CB 0.981 64.210 63.200 0.048 0.000 1.081 214 S HN 0.227 nan 8.310 nan 0.000 0.477 215 I N 2.732 123.318 120.570 0.027 0.000 2.226 215 I HA -0.087 4.081 4.170 -0.003 0.000 0.245 215 I C 2.259 178.333 176.117 -0.072 0.000 1.100 215 I CA 1.226 62.517 61.300 -0.015 0.000 1.374 215 I CB -0.167 37.831 38.000 -0.002 0.000 1.057 215 I HN 0.745 nan 8.210 nan 0.000 0.413 216 E N 0.525 120.698 120.200 -0.045 0.000 2.401 216 E HA -0.214 4.135 4.350 -0.003 0.000 0.199 216 E C 1.887 178.443 176.600 -0.073 0.000 1.023 216 E CA 0.559 56.923 56.400 -0.059 0.000 0.859 216 E CB 0.010 29.711 29.700 0.001 0.000 0.780 216 E HN 0.469 nan 8.360 nan 0.000 0.523 217 E N -0.341 119.820 120.200 -0.066 0.000 2.204 217 E HA -0.126 4.223 4.350 -0.003 0.000 0.194 217 E C 1.489 177.967 176.600 -0.203 0.000 0.989 217 E CA 0.803 57.164 56.400 -0.064 0.000 0.824 217 E CB 0.425 30.146 29.700 0.035 0.000 0.756 217 E HN 0.065 nan 8.360 nan 0.000 0.477 218 V N -0.055 119.665 119.914 -0.324 0.000 3.382 218 V HA -0.004 4.114 4.120 -0.003 0.000 0.296 218 V C 1.239 177.091 176.094 -0.402 0.000 1.529 218 V CA 0.141 62.146 62.300 -0.492 0.000 1.048 218 V CB 0.517 31.783 31.823 -0.928 0.000 0.878 218 V HN 0.152 nan 8.190 nan 0.000 0.442 219 M N 2.181 121.611 119.600 -0.283 0.000 2.103 219 M HA -0.177 4.301 4.480 -0.003 0.000 0.255 219 M C 1.977 178.128 176.300 -0.248 0.000 1.074 219 M CA 2.925 58.073 55.300 -0.252 0.000 1.090 219 M CB -0.890 31.572 32.600 -0.230 0.000 1.325 219 M HN 0.369 nan 8.290 nan 0.000 0.403 220 A N -0.316 122.372 122.820 -0.221 0.000 2.139 220 A HA -0.188 4.130 4.320 -0.003 0.000 0.221 220 A C 1.701 179.198 177.584 -0.146 0.000 1.159 220 A CA 1.952 53.886 52.037 -0.172 0.000 0.662 220 A CB -1.066 17.859 19.000 -0.125 0.000 0.796 220 A HN 0.835 nan 8.150 nan 0.000 0.463 221 E N -0.510 119.588 120.200 -0.171 0.000 2.812 221 E HA 0.335 4.683 4.350 -0.003 0.000 0.211 221 E C -0.143 176.439 176.600 -0.030 0.000 0.986 221 E CA -0.059 56.295 56.400 -0.078 0.000 1.119 221 E CB -0.101 29.621 29.700 0.036 0.000 1.046 221 E HN 0.349 nan 8.360 nan 0.000 0.474 222 V N -1.632 118.195 119.914 -0.145 0.000 2.612 222 V HA 0.347 4.465 4.120 -0.003 0.000 0.301 222 V C 0.252 176.305 176.094 -0.068 0.000 1.046 222 V CA -0.528 61.721 62.300 -0.084 0.000 0.946 222 V CB 1.936 33.665 31.823 -0.156 0.000 1.003 222 V HN 0.012 nan 8.190 nan 0.000 0.459 223 D N 2.368 122.755 120.400 -0.022 0.000 2.262 223 D HA 0.232 4.871 4.640 -0.003 0.000 0.212 223 D C -0.000 176.274 176.300 -0.044 0.000 0.964 223 D CA 1.302 55.267 54.000 -0.058 0.000 0.875 223 D CB 0.789 41.551 40.800 -0.063 0.000 0.996 223 D HN 0.497 nan 8.370 nan 0.000 0.497 224 I N 1.288 121.859 120.570 0.001 0.000 2.478 224 I HA 0.149 4.318 4.170 -0.003 0.000 0.287 224 I C -1.111 175.059 176.117 0.088 0.000 1.042 224 I CA -0.686 60.641 61.300 0.045 0.000 1.067 224 I CB 2.591 40.639 38.000 0.080 0.000 1.233 224 I HN -0.215 nan 8.210 nan 0.000 0.431 225 L N 8.102 129.377 121.223 0.087 0.000 2.283 225 L HA 0.414 4.752 4.340 -0.003 0.000 0.281 225 L C -1.462 175.504 176.870 0.160 0.000 1.033 225 L CA -0.293 54.609 54.840 0.103 0.000 0.848 225 L CB 0.203 42.285 42.059 0.039 0.000 1.226 225 L HN 0.495 nan 8.230 nan 0.000 0.429 226 Y N 6.222 126.580 120.300 0.097 0.000 2.535 226 Y HA 0.477 5.025 4.550 -0.003 0.000 0.349 226 Y C -0.208 175.726 175.900 0.056 0.000 0.992 226 Y CA -0.586 57.569 58.100 0.091 0.000 1.248 226 Y CB 0.517 39.040 38.460 0.105 0.000 1.124 226 Y HN 0.494 nan 8.280 nan 0.000 0.520 227 M N 4.697 124.183 119.600 -0.189 0.000 2.314 227 M HA 0.371 4.850 4.480 -0.003 0.000 0.342 227 M C 0.116 176.121 176.300 -0.491 0.000 1.171 227 M CA -0.314 54.898 55.300 -0.146 0.000 1.098 227 M CB 1.367 33.990 32.600 0.037 0.000 1.559 227 M HN 0.634 nan 8.290 nan 0.000 0.459 228 T N -0.752 113.603 114.554 -0.331 0.000 2.916 228 T HA 0.579 4.927 4.350 -0.003 0.000 0.292 228 T C -0.412 174.131 174.700 -0.263 0.000 1.064 228 T CA -1.118 60.727 62.100 -0.426 0.000 1.011 228 T CB 2.412 71.193 68.868 -0.144 0.000 1.152 228 T HN 0.718 nan 8.240 nan 0.000 0.510 229 R N 1.125 121.529 120.500 -0.159 0.000 2.234 229 R HA 0.476 4.815 4.340 -0.003 0.000 0.324 229 R C -0.401 175.865 176.300 -0.057 0.000 1.054 229 R CA -0.582 55.531 56.100 0.021 0.000 0.912 229 R CB 0.715 31.078 30.300 0.106 0.000 1.030 229 R HN 0.627 nan 8.270 nan 0.000 0.455 230 V N 5.887 125.729 119.914 -0.120 0.000 2.389 230 V HA 0.111 4.230 4.120 -0.003 0.000 0.264 230 V C -0.124 175.986 176.094 0.026 0.000 1.049 230 V CA -0.528 61.665 62.300 -0.179 0.000 0.932 230 V CB 1.329 32.792 31.823 -0.600 0.000 1.011 230 V HN 0.768 nan 8.190 nan 0.000 0.475 231 Q N 5.525 125.341 119.800 0.028 0.000 2.247 231 Q HA 0.091 4.429 4.340 -0.003 0.000 0.288 231 Q C 1.032 177.081 176.000 0.082 0.000 1.079 231 Q CA 0.370 56.196 55.803 0.037 0.000 0.932 231 Q CB 1.183 29.913 28.738 -0.013 0.000 1.133 231 Q HN 0.798 nan 8.270 nan 0.000 0.377 232 K N 2.547 122.978 120.400 0.051 0.000 2.296 232 K HA -0.109 4.209 4.320 -0.003 0.000 0.200 232 K C 0.996 177.584 176.600 -0.020 0.000 1.048 232 K CA 0.805 57.085 56.287 -0.012 0.000 0.966 232 K CB 0.439 32.821 32.500 -0.196 0.000 0.754 232 K HN 0.379 nan 8.250 nan 0.000 0.466 233 E N 0.729 120.916 120.200 -0.021 0.000 2.285 233 E HA -0.030 4.318 4.350 -0.003 0.000 0.194 233 E C 1.810 178.403 176.600 -0.011 0.000 0.997 233 E CA 0.420 56.805 56.400 -0.025 0.000 0.845 233 E CB 0.008 29.684 29.700 -0.039 0.000 0.782 233 E HN 0.083 nan 8.360 nan 0.000 0.491 234 R N 0.225 120.720 120.500 -0.009 0.000 2.103 234 R HA -0.051 4.287 4.340 -0.003 0.000 0.242 234 R C 0.816 177.158 176.300 0.070 0.000 1.142 234 R CA 0.906 57.004 56.100 -0.004 0.000 0.960 234 R CB -0.812 29.503 30.300 0.025 0.000 0.858 234 R HN 0.240 nan 8.270 nan 0.000 0.439 235 L N 0.256 121.552 121.223 0.120 0.000 2.358 235 L HA 0.267 4.605 4.340 -0.003 0.000 0.268 235 L C 0.084 177.024 176.870 0.117 0.000 1.032 235 L CA -1.118 53.815 54.840 0.154 0.000 0.805 235 L CB 0.978 43.196 42.059 0.264 0.000 1.253 235 L HN -0.040 nan 8.230 nan 0.000 0.452 236 D N 0.420 120.890 120.400 0.116 0.000 2.345 236 D HA 0.149 4.787 4.640 -0.003 0.000 0.247 236 D C -1.835 174.532 176.300 0.112 0.000 1.108 236 D CA -1.320 52.732 54.000 0.086 0.000 0.894 236 D CB 1.544 42.390 40.800 0.078 0.000 1.203 236 D HN 0.144 nan 8.370 nan 0.000 0.430 237 P HA -0.172 nan 4.420 nan 0.000 0.216 237 P C 1.007 178.384 177.300 0.128 0.000 1.157 237 P CA 1.251 64.389 63.100 0.063 0.000 0.880 237 P CB 0.167 31.877 31.700 0.016 0.000 0.791 238 S N -0.917 114.843 115.700 0.099 0.000 2.402 238 S HA -0.172 4.296 4.470 -0.003 0.000 0.229 238 S C 1.937 176.606 174.600 0.115 0.000 1.021 238 S CA 1.058 59.315 58.200 0.095 0.000 0.974 238 S CB -0.675 62.563 63.200 0.064 0.000 0.800 238 S HN 0.351 nan 8.310 nan 0.000 0.484 239 E N 0.195 120.472 120.200 0.129 0.000 2.047 239 E HA -0.212 4.136 4.350 -0.003 0.000 0.191 239 E C 1.908 178.611 176.600 0.172 0.000 0.987 239 E CA 1.065 57.543 56.400 0.129 0.000 0.799 239 E CB -0.274 29.505 29.700 0.131 0.000 0.752 239 E HN 0.614 nan 8.360 nan 0.000 0.449 240 Y N 0.690 121.046 120.300 0.093 0.000 2.274 240 Y HA -0.173 4.375 4.550 -0.003 0.000 0.290 240 Y C 1.942 177.897 175.900 0.091 0.000 1.145 240 Y CA 1.601 59.782 58.100 0.134 0.000 1.203 240 Y CB -0.411 38.127 38.460 0.128 0.000 0.984 240 Y HN 0.152 nan 8.280 nan 0.000 0.533 241 A N 0.186 123.183 122.820 0.295 0.000 1.930 241 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 241 A C 2.081 179.673 177.584 0.014 0.000 1.175 241 A CA 1.563 53.699 52.037 0.166 0.000 0.627 241 A CB -0.685 18.403 19.000 0.147 0.000 0.815 241 A HN 0.556 nan 8.150 nan 0.000 0.443 242 N N -0.028 118.684 118.700 0.019 0.000 2.512 242 N HA -0.086 4.652 4.740 -0.003 0.000 0.183 242 N C 1.371 176.840 175.510 -0.069 0.000 1.073 242 N CA 1.667 54.707 53.050 -0.016 0.000 0.911 242 N CB 0.327 38.823 38.487 0.015 0.000 0.964 242 N HN 0.524 nan 8.380 nan 0.000 0.447 243 V N -2.800 117.036 119.914 -0.130 0.000 3.502 243 V HA 0.196 4.314 4.120 -0.003 0.000 0.288 243 V C 1.979 177.723 176.094 -0.583 0.000 1.461 243 V CA -0.064 62.114 62.300 -0.202 0.000 1.029 243 V CB 0.095 31.906 31.823 -0.020 0.000 0.843 243 V HN -0.061 nan 8.190 nan 0.000 0.438 244 K N 2.182 122.196 120.400 -0.643 0.000 2.089 244 K HA -0.222 4.096 4.320 -0.003 0.000 0.210 244 K C 1.980 178.055 176.600 -0.874 0.000 1.048 244 K CA 2.401 58.123 56.287 -0.942 0.000 0.926 244 K CB -0.432 31.801 32.500 -0.444 0.000 0.714 244 K HN 0.595 nan 8.250 nan 0.000 0.448 245 A N 0.928 123.456 122.820 -0.487 0.000 2.067 245 A HA -0.142 4.176 4.320 -0.003 0.000 0.219 245 A C 1.921 179.311 177.584 -0.324 0.000 1.158 245 A CA 1.177 53.024 52.037 -0.317 0.000 0.661 245 A CB -0.339 18.558 19.000 -0.171 0.000 0.801 245 A HN 0.529 nan 8.150 nan 0.000 0.452 246 Q N -1.035 118.515 119.800 -0.416 0.000 2.135 246 Q HA -0.180 4.159 4.340 -0.003 0.000 0.204 246 Q C 0.649 176.594 176.000 -0.091 0.000 0.981 246 Q CA 1.655 57.333 55.803 -0.208 0.000 0.856 246 Q CB -0.293 28.377 28.738 -0.113 0.000 0.902 246 Q HN 0.955 nan 8.270 nan 0.000 0.425 247 F N -1.349 118.593 119.950 -0.014 0.000 2.855 247 F HA 0.418 4.943 4.527 -0.003 0.000 0.317 247 F C -0.286 175.518 175.800 0.008 0.000 1.169 247 F CA -1.308 56.695 58.000 0.004 0.000 1.299 247 F CB -0.179 38.823 39.000 0.004 0.000 0.962 247 F HN -0.280 nan 8.300 nan 0.000 0.506 248 V N 0.124 120.061 119.914 0.038 0.000 2.604 248 V HA 0.801 4.920 4.120 -0.003 0.000 0.305 248 V C -1.041 175.078 176.094 0.043 0.000 1.043 248 V CA -1.144 61.193 62.300 0.062 0.000 0.888 248 V CB 2.009 33.830 31.823 -0.003 0.000 0.995 248 V HN 0.328 nan 8.190 nan 0.000 0.429 249 L N 4.551 125.807 121.223 0.055 0.000 2.322 249 L HA 0.802 5.140 4.340 -0.003 0.000 0.281 249 L C -0.098 176.799 176.870 0.045 0.000 1.014 249 L CA -0.215 54.653 54.840 0.047 0.000 0.815 249 L CB 1.652 43.745 42.059 0.057 0.000 1.247 249 L HN 0.874 nan 8.230 nan 0.000 0.421 250 R N 2.726 123.253 120.500 0.046 0.000 2.919 250 R HA 0.704 5.042 4.340 -0.003 0.000 0.260 250 R C 0.838 177.179 176.300 0.068 0.000 1.067 250 R CA -0.207 55.925 56.100 0.054 0.000 1.003 250 R CB 1.634 31.961 30.300 0.045 0.000 1.192 250 R HN 0.825 nan 8.270 nan 0.000 0.488 251 A N 0.549 123.415 122.820 0.077 0.000 1.940 251 A HA -0.203 4.115 4.320 -0.003 0.000 0.219 251 A C 1.926 179.565 177.584 0.092 0.000 1.176 251 A CA 2.283 54.375 52.037 0.091 0.000 0.631 251 A CB -0.757 18.294 19.000 0.086 0.000 0.814 251 A HN 0.784 nan 8.150 nan 0.000 0.446 252 S N -0.106 115.644 115.700 0.084 0.000 2.447 252 S HA -0.147 4.321 4.470 -0.003 0.000 0.233 252 S C 1.142 175.834 174.600 0.153 0.000 1.006 252 S CA 1.251 59.514 58.200 0.105 0.000 0.957 252 S CB -0.446 62.798 63.200 0.072 0.000 0.773 252 S HN 0.547 nan 8.310 nan 0.000 0.507 253 D N 1.562 122.021 120.400 0.098 0.000 2.348 253 D HA 0.076 4.714 4.640 -0.003 0.000 0.216 253 D C 1.183 177.463 176.300 -0.035 0.000 0.970 253 D CA 0.596 54.635 54.000 0.065 0.000 0.889 253 D CB -0.085 40.730 40.800 0.025 0.000 0.912 253 D HN 0.477 nan 8.370 nan 0.000 0.524 254 L N 0.739 121.957 121.223 -0.007 0.000 2.685 254 L HA 0.080 4.418 4.340 -0.003 0.000 0.233 254 L C 1.817 178.641 176.870 -0.077 0.000 1.173 254 L CA -0.139 54.648 54.840 -0.088 0.000 0.961 254 L CB -0.443 41.621 42.059 0.008 0.000 1.217 254 L HN 0.071 nan 8.230 nan 0.000 0.478 255 H N -0.164 118.907 119.070 0.001 0.000 2.352 255 H HA -0.139 4.414 4.556 -0.004 0.000 0.299 255 H C 1.602 176.930 175.328 -0.001 0.000 1.097 255 H CA 1.740 57.794 56.048 0.010 0.000 1.311 255 H CB -0.347 29.418 29.762 0.005 0.000 1.377 255 H HN 0.390 nan 8.280 nan 0.000 0.504 256 N N 1.067 119.483 118.700 -0.473 0.000 2.238 256 N HA 0.220 4.958 4.740 -0.003 0.000 0.222 256 N C -0.064 175.324 175.510 -0.203 0.000 1.133 256 N CA 0.304 53.218 53.050 -0.225 0.000 0.854 256 N CB 0.145 38.493 38.487 -0.233 0.000 1.041 256 N HN 0.536 nan 8.380 nan 0.000 0.510 257 A N 1.235 123.920 122.820 -0.225 0.000 2.445 257 A HA 0.229 4.547 4.320 -0.003 0.000 0.242 257 A C 0.293 177.796 177.584 -0.135 0.000 1.075 257 A CA -0.349 51.537 52.037 -0.252 0.000 0.777 257 A CB 0.425 19.140 19.000 -0.475 0.000 1.013 257 A HN 0.309 nan 8.150 nan 0.000 0.493 258 K N 1.387 121.711 120.400 -0.127 0.000 2.355 258 K HA 0.304 4.622 4.320 -0.003 0.000 0.270 258 K C 1.311 177.937 176.600 0.043 0.000 1.003 258 K CA 0.306 56.559 56.287 -0.056 0.000 0.957 258 K CB 0.669 33.117 32.500 -0.087 0.000 0.939 258 K HN 0.715 nan 8.250 nan 0.000 0.482 259 A N 3.101 125.951 122.820 0.050 0.000 1.940 259 A HA -0.237 4.081 4.320 -0.003 0.000 0.219 259 A C 1.781 179.389 177.584 0.039 0.000 1.176 259 A CA 2.003 54.083 52.037 0.073 0.000 0.631 259 A CB -0.675 18.322 19.000 -0.005 0.000 0.814 259 A HN 0.975 nan 8.150 nan 0.000 0.446 260 N N -0.839 117.848 118.700 -0.023 0.000 2.459 260 N HA -0.077 4.661 4.740 -0.003 0.000 0.181 260 N C 0.861 176.327 175.510 -0.073 0.000 1.046 260 N CA 0.438 53.440 53.050 -0.081 0.000 0.904 260 N CB -0.405 38.019 38.487 -0.104 0.000 0.964 260 N HN 0.410 nan 8.380 nan 0.000 0.444 261 M N 1.798 121.392 119.600 -0.010 0.000 2.260 261 M HA 0.037 4.516 4.480 -0.003 0.000 0.348 261 M C -0.581 175.746 176.300 0.045 0.000 1.342 261 M CA 0.675 55.953 55.300 -0.037 0.000 1.040 261 M CB 0.350 32.849 32.600 -0.168 0.000 1.810 261 M HN -0.009 nan 8.290 nan 0.000 0.453 262 K N 4.040 124.421 120.400 -0.031 0.000 2.375 262 K HA 0.568 4.886 4.320 -0.003 0.000 0.249 262 K C -1.391 175.259 176.600 0.083 0.000 0.942 262 K CA -0.734 55.552 56.287 -0.002 0.000 0.806 262 K CB 2.284 34.655 32.500 -0.215 0.000 1.227 262 K HN 0.503 nan 8.250 nan 0.000 0.430 263 V N 4.149 124.168 119.914 0.174 0.000 2.394 263 V HA 0.437 4.555 4.120 -0.003 0.000 0.282 263 V C 0.077 176.336 176.094 0.274 0.000 1.031 263 V CA -0.764 61.659 62.300 0.205 0.000 0.881 263 V CB 1.066 33.042 31.823 0.255 0.000 0.982 263 V HN 0.487 nan 8.190 nan 0.000 0.451 264 L N 4.401 125.723 121.223 0.166 0.000 2.319 264 L HA 0.741 5.080 4.340 -0.003 0.000 0.267 264 L C -0.623 176.162 176.870 -0.142 0.000 1.011 264 L CA -0.760 54.132 54.840 0.086 0.000 0.818 264 L CB 2.052 44.150 42.059 0.065 0.000 1.316 264 L HN 0.625 nan 8.230 nan 0.000 0.432 265 H N 2.608 121.507 119.070 -0.284 0.000 3.154 265 H HA 0.162 4.716 4.556 -0.003 0.000 0.330 265 H C -2.505 172.685 175.328 -0.231 0.000 1.033 265 H CA -1.012 54.810 56.048 -0.377 0.000 1.393 265 H CB 3.049 32.609 29.762 -0.336 0.000 1.951 265 H HN 0.268 nan 8.280 nan 0.000 0.466 266 P HA -0.055 nan 4.420 nan 0.000 0.231 266 P C -0.189 177.222 177.300 0.184 0.000 1.158 266 P CA 0.132 63.278 63.100 0.077 0.000 0.763 266 P CB 0.587 32.335 31.700 0.081 0.000 0.805 267 L N -1.662 119.802 121.223 0.402 0.000 0.585 267 L HA -0.096 4.242 4.340 -0.003 0.000 0.356 267 L C -2.328 174.656 176.870 0.189 0.000 1.004 267 L CA -0.229 54.733 54.840 0.204 0.000 1.223 267 L CB -2.093 40.026 42.059 0.100 0.000 0.012 267 L HN 0.115 nan 8.230 nan 0.000 0.091 268 P HA 0.507 nan 4.420 nan 0.000 0.282 268 P C -0.717 176.513 177.300 -0.116 0.000 1.249 268 P CA -0.677 62.433 63.100 0.017 0.000 0.806 268 P CB 1.378 33.098 31.700 0.033 0.000 0.984 269 R N 1.063 121.313 120.500 -0.416 0.000 2.740 269 R HA 0.737 5.075 4.340 -0.003 0.000 0.223 269 R C 0.556 176.721 176.300 -0.224 0.000 1.362 269 R CA -0.650 55.073 56.100 -0.629 0.000 1.069 269 R CB -0.418 29.279 30.300 -1.004 0.000 1.739 269 R HN 0.244 nan 8.270 nan 0.000 0.533 270 V N -2.719 117.104 119.914 -0.152 0.000 0.353 270 V HA -0.189 3.929 4.120 -0.003 0.000 0.092 270 V C -0.413 175.688 176.094 0.012 0.000 2.832 270 V CA 1.313 63.586 62.300 -0.045 0.000 3.861 270 V CB -1.034 30.782 31.823 -0.012 0.000 1.105 270 V HN 0.843 nan 8.190 nan 0.000 1.165 271 D N -0.399 120.032 120.400 0.052 0.000 2.417 271 D HA 0.205 4.843 4.640 -0.003 0.000 0.207 271 D C 1.456 177.855 176.300 0.165 0.000 1.075 271 D CA 1.076 55.160 54.000 0.139 0.000 0.851 271 D CB 0.874 41.810 40.800 0.227 0.000 0.976 271 D HN 0.722 nan 8.370 nan 0.000 0.505 272 E N -0.145 120.122 120.200 0.111 0.000 2.332 272 E HA 0.272 4.621 4.350 -0.003 0.000 0.202 272 E C 0.476 177.105 176.600 0.048 0.000 0.877 272 E CA 0.291 56.779 56.400 0.146 0.000 0.979 272 E CB 1.320 31.152 29.700 0.220 0.000 0.969 272 E HN 0.110 nan 8.360 nan 0.000 0.495 273 I N 1.686 122.212 120.570 -0.072 0.000 2.354 273 I HA 0.436 4.605 4.170 -0.003 0.000 0.286 273 I C -0.256 175.820 176.117 -0.069 0.000 1.007 273 I CA -1.184 60.050 61.300 -0.109 0.000 1.167 273 I CB 1.417 39.224 38.000 -0.321 0.000 1.320 273 I HN -0.013 nan 8.210 nan 0.000 0.458 274 A N 3.931 126.752 122.820 0.001 0.000 2.483 274 A HA 0.212 4.530 4.320 -0.003 0.000 0.238 274 A C 1.488 179.104 177.584 0.054 0.000 1.070 274 A CA 0.118 52.172 52.037 0.028 0.000 0.770 274 A CB 0.186 19.211 19.000 0.042 0.000 1.008 274 A HN 0.881 nan 8.150 nan 0.000 0.497 275 T N -1.150 113.443 114.554 0.064 0.000 3.051 275 T HA -0.132 4.216 4.350 -0.003 0.000 0.269 275 T C 0.787 175.552 174.700 0.109 0.000 1.127 275 T CA 1.421 63.581 62.100 0.100 0.000 1.107 275 T CB -0.522 68.398 68.868 0.087 0.000 0.898 275 T HN 0.783 nan 8.240 nan 0.000 0.517 276 D N 1.068 121.520 120.400 0.088 0.000 2.363 276 D HA -0.013 4.625 4.640 -0.003 0.000 0.220 276 D C 1.682 178.045 176.300 0.105 0.000 0.994 276 D CA 0.067 54.118 54.000 0.084 0.000 0.890 276 D CB -0.573 40.267 40.800 0.066 0.000 0.906 276 D HN 0.418 nan 8.370 nan 0.000 0.530 277 V N 0.852 120.847 119.914 0.134 0.000 2.788 277 V HA -0.137 3.981 4.120 -0.003 0.000 0.251 277 V C 1.518 177.727 176.094 0.191 0.000 1.068 277 V CA 1.394 63.796 62.300 0.170 0.000 1.090 277 V CB -0.381 31.563 31.823 0.201 0.000 0.710 277 V HN 0.059 nan 8.190 nan 0.000 0.467 278 D N 1.482 122.015 120.400 0.220 0.000 2.158 278 D HA -0.217 4.421 4.640 -0.003 0.000 0.197 278 D C 2.068 178.430 176.300 0.104 0.000 0.995 278 D CA 1.554 55.673 54.000 0.200 0.000 0.846 278 D CB -0.295 40.669 40.800 0.273 0.000 0.941 278 D HN 0.607 nan 8.370 nan 0.000 0.456 279 K N 0.735 121.190 120.400 0.092 0.000 2.486 279 K HA -0.012 4.306 4.320 -0.003 0.000 0.194 279 K C 0.711 177.336 176.600 0.042 0.000 1.033 279 K CA 0.393 56.715 56.287 0.058 0.000 1.004 279 K CB -0.262 32.269 32.500 0.052 0.000 0.798 279 K HN 0.172 nan 8.250 nan 0.000 0.495 280 T N -0.391 114.194 114.554 0.052 0.000 2.913 280 T HA 0.217 4.565 4.350 -0.003 0.000 0.287 280 T C -1.541 173.150 174.700 -0.016 0.000 1.008 280 T CA -1.939 60.174 62.100 0.022 0.000 1.067 280 T CB 1.390 70.304 68.868 0.077 0.000 0.996 280 T HN -0.116 nan 8.240 nan 0.000 0.513 281 P HA -0.057 nan 4.420 nan 0.000 0.231 281 P C 0.642 177.866 177.300 -0.127 0.000 1.158 281 P CA 1.067 64.086 63.100 -0.134 0.000 0.763 281 P CB -0.167 31.390 31.700 -0.238 0.000 0.805 282 H N -0.071 119.031 119.070 0.054 0.000 2.497 282 H HA 0.295 4.849 4.556 -0.004 0.000 0.282 282 H C 1.068 176.452 175.328 0.093 0.000 1.003 282 H CA 0.017 56.089 56.048 0.040 0.000 1.307 282 H CB -0.084 29.693 29.762 0.025 0.000 1.437 282 H HN 0.086 nan 8.280 nan 0.000 0.544 283 A N 0.737 123.647 122.820 0.149 0.000 2.522 283 A HA -0.092 4.226 4.320 -0.003 0.000 0.256 283 A C 0.087 177.616 177.584 -0.091 0.000 1.086 283 A CA 0.257 52.218 52.037 -0.126 0.000 0.763 283 A CB -0.255 18.563 19.000 -0.303 0.000 1.024 283 A HN 0.784 nan 8.150 nan 0.000 0.502 284 W N 3.650 124.668 121.300 -0.471 0.000 1.762 284 W HA 0.071 4.731 4.660 -0.001 0.000 0.260 284 W C 0.208 176.582 176.519 -0.242 0.000 0.846 284 W CA 0.010 57.186 57.345 -0.281 0.000 1.326 284 W CB 0.235 29.640 29.460 -0.092 0.000 1.010 284 W HN 1.077 nan 8.180 nan 0.000 0.482 285 Y N -1.520 118.707 120.300 -0.123 0.000 2.200 285 Y HA -0.124 4.424 4.550 -0.003 0.000 0.290 285 Y C 1.851 177.572 175.900 -0.299 0.000 1.137 285 Y CA 1.255 59.207 58.100 -0.246 0.000 1.163 285 Y CB -1.594 36.638 38.460 -0.380 0.000 0.988 285 Y HN -0.248 nan 8.280 nan 0.000 0.518 286 F N 0.723 120.625 119.950 -0.080 0.000 2.259 286 F HA -0.096 4.430 4.527 -0.003 0.000 0.298 286 F C 2.252 177.930 175.800 -0.204 0.000 1.088 286 F CA 0.859 58.805 58.000 -0.089 0.000 1.358 286 F CB -0.944 37.984 39.000 -0.119 0.000 1.040 286 F HN 0.066 nan 8.300 nan 0.000 0.505 287 Q N -0.015 119.596 119.800 -0.314 0.000 2.079 287 Q HA -0.199 4.140 4.340 -0.003 0.000 0.200 287 Q C 2.293 178.183 176.000 -0.184 0.000 0.974 287 Q CA 1.478 56.990 55.803 -0.486 0.000 0.840 287 Q CB -0.489 27.377 28.738 -1.454 0.000 0.898 287 Q HN 0.500 nan 8.270 nan 0.000 0.430 288 Q N 0.022 119.761 119.800 -0.103 0.000 2.061 288 Q HA -0.211 4.127 4.340 -0.003 0.000 0.204 288 Q C 1.885 177.953 176.000 0.114 0.000 0.984 288 Q CA 1.637 57.509 55.803 0.115 0.000 0.846 288 Q CB -0.226 28.610 28.738 0.163 0.000 0.902 288 Q HN 0.412 nan 8.270 nan 0.000 0.421 289 A N 0.415 123.287 122.820 0.088 0.000 1.972 289 A HA -0.091 4.227 4.320 -0.003 0.000 0.219 289 A C 2.252 179.864 177.584 0.046 0.000 1.169 289 A CA 1.524 53.613 52.037 0.086 0.000 0.635 289 A CB -1.152 17.927 19.000 0.132 0.000 0.810 289 A HN 0.623 nan 8.150 nan 0.000 0.446 290 G N -0.167 108.660 108.800 0.045 0.000 2.422 290 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.218 290 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.218 290 G C 1.325 176.230 174.900 0.008 0.000 1.146 290 G CA 0.972 46.080 45.100 0.012 0.000 0.769 290 G HN 0.716 nan 8.290 nan 0.000 0.547 291 N N 0.494 119.303 118.700 0.181 0.000 2.520 291 N HA -0.009 4.729 4.740 -0.003 0.000 0.185 291 N C 2.211 177.794 175.510 0.122 0.000 1.068 291 N CA 0.274 53.544 53.050 0.367 0.000 0.911 291 N CB -0.009 38.824 38.487 0.576 0.000 0.961 291 N HN 0.339 nan 8.380 nan 0.000 0.446 292 G N 0.827 109.623 108.800 -0.007 0.000 2.443 292 G HA2 -0.153 3.806 3.960 -0.003 0.000 0.219 292 G HA3 -0.153 3.806 3.960 -0.003 0.000 0.219 292 G C 1.423 176.189 174.900 -0.224 0.000 1.131 292 G CA 0.286 45.325 45.100 -0.101 0.000 0.775 292 G HN 0.218 nan 8.290 nan 0.000 0.547 293 I N -0.161 120.208 120.570 -0.335 0.000 2.252 293 I HA -0.051 4.118 4.170 -0.003 0.000 0.245 293 I C 2.222 178.057 176.117 -0.471 0.000 1.102 293 I CA 0.771 61.789 61.300 -0.470 0.000 1.385 293 I CB -0.146 37.449 38.000 -0.674 0.000 1.064 293 I HN 0.076 nan 8.210 nan 0.000 0.414 294 F N 0.633 120.519 119.950 -0.107 0.000 2.206 294 F HA -0.061 4.464 4.527 -0.003 0.000 0.298 294 F C 2.535 178.164 175.800 -0.286 0.000 1.090 294 F CA 0.948 58.834 58.000 -0.190 0.000 1.323 294 F CB -1.211 37.648 39.000 -0.234 0.000 1.028 294 F HN -0.029 nan 8.300 nan 0.000 0.492 295 A N 0.155 122.869 122.820 -0.176 0.000 1.930 295 A HA -0.126 4.192 4.320 -0.003 0.000 0.217 295 A C 2.281 179.786 177.584 -0.131 0.000 1.175 295 A CA 1.283 53.208 52.037 -0.187 0.000 0.627 295 A CB -0.573 18.348 19.000 -0.132 0.000 0.815 295 A HN 0.283 nan 8.150 nan 0.000 0.443 296 R N -0.739 119.654 120.500 -0.178 0.000 2.119 296 R HA -0.023 4.315 4.340 -0.003 0.000 0.222 296 R C 2.406 178.682 176.300 -0.041 0.000 1.088 296 R CA 1.211 57.205 56.100 -0.176 0.000 0.984 296 R CB -0.182 29.871 30.300 -0.411 0.000 0.884 296 R HN 0.654 nan 8.270 nan 0.000 0.447 297 Q N -0.145 119.626 119.800 -0.049 0.000 2.079 297 Q HA -0.092 4.246 4.340 -0.003 0.000 0.200 297 Q C 2.222 178.238 176.000 0.027 0.000 0.974 297 Q CA 1.470 57.278 55.803 0.008 0.000 0.840 297 Q CB -0.103 28.649 28.738 0.023 0.000 0.898 297 Q HN 0.347 nan 8.270 nan 0.000 0.430 298 A N 0.942 123.765 122.820 0.004 0.000 1.883 298 A HA -0.215 4.103 4.320 -0.003 0.000 0.217 298 A C 2.040 179.645 177.584 0.035 0.000 1.186 298 A CA 1.312 53.355 52.037 0.009 0.000 0.624 298 A CB -0.701 18.278 19.000 -0.035 0.000 0.822 298 A HN 0.325 nan 8.150 nan 0.000 0.444 299 L N -0.442 120.804 121.223 0.038 0.000 2.017 299 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 299 L C 2.395 179.319 176.870 0.090 0.000 1.073 299 L CA 1.719 56.602 54.840 0.072 0.000 0.745 299 L CB -0.511 41.603 42.059 0.091 0.000 0.894 299 L HN 0.420 nan 8.230 nan 0.000 0.432 300 L N -1.240 120.044 121.223 0.100 0.000 2.093 300 L HA -0.142 4.196 4.340 -0.003 0.000 0.208 300 L C 2.625 179.543 176.870 0.081 0.000 1.085 300 L CA 1.016 55.913 54.840 0.096 0.000 0.755 300 L CB -0.891 41.231 42.059 0.104 0.000 0.904 300 L HN 0.326 nan 8.230 nan 0.000 0.435 301 A N 0.474 123.338 122.820 0.074 0.000 1.851 301 A HA -0.209 4.109 4.320 -0.003 0.000 0.216 301 A C 2.259 179.900 177.584 0.095 0.000 1.195 301 A CA 1.714 53.795 52.037 0.074 0.000 0.622 301 A CB -0.869 18.166 19.000 0.058 0.000 0.831 301 A HN 0.332 nan 8.150 nan 0.000 0.444 302 L N -0.540 120.737 121.223 0.090 0.000 1.994 302 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 302 L C 2.566 179.527 176.870 0.153 0.000 1.071 302 L CA 1.393 56.298 54.840 0.110 0.000 0.745 302 L CB -0.677 41.433 42.059 0.085 0.000 0.892 302 L HN 0.268 nan 8.230 nan 0.000 0.431 303 V N -0.088 119.884 119.914 0.096 0.000 2.407 303 V HA -0.255 3.863 4.120 -0.003 0.000 0.248 303 V C 2.061 178.165 176.094 0.016 0.000 1.055 303 V CA 1.587 63.903 62.300 0.027 0.000 1.049 303 V CB -0.317 31.504 31.823 -0.002 0.000 0.662 303 V HN 0.383 nan 8.190 nan 0.000 0.455 304 L N -0.730 120.560 121.223 0.112 0.000 2.616 304 L HA 0.275 4.614 4.340 -0.003 0.000 0.229 304 L C 0.545 177.606 176.870 0.318 0.000 1.110 304 L CA 0.127 55.060 54.840 0.155 0.000 0.884 304 L CB 0.050 42.163 42.059 0.091 0.000 1.115 304 L HN 0.272 nan 8.230 nan 0.000 0.481 305 N N 0.190 119.075 118.700 0.309 0.000 2.569 305 N HA 0.186 4.925 4.740 -0.003 0.000 0.254 305 N C 0.843 176.333 175.510 -0.034 0.000 1.004 305 N CA -0.274 52.862 53.050 0.144 0.000 0.904 305 N CB 1.060 39.591 38.487 0.074 0.000 1.165 305 N HN -0.063 nan 8.380 nan 0.000 0.513 306 R N 1.780 121.939 120.500 -0.568 0.000 2.097 306 R HA -0.095 4.243 4.340 -0.003 0.000 0.236 306 R C -0.650 175.395 176.300 -0.426 0.000 1.135 306 R CA 1.488 56.888 56.100 -1.166 0.000 0.934 306 R CB 0.073 29.648 30.300 -1.208 0.000 0.846 306 R HN 0.555 nan 8.270 nan 0.000 0.431 307 D N 1.532 121.779 120.400 -0.254 0.000 2.467 307 D HA 0.097 4.736 4.640 -0.003 0.000 0.220 307 D C -0.833 175.426 176.300 -0.069 0.000 1.103 307 D CA -0.221 53.701 54.000 -0.129 0.000 0.886 307 D CB 1.170 41.910 40.800 -0.101 0.000 1.025 307 D HN 0.041 nan 8.370 nan 0.000 0.514 308 L N 3.603 124.802 121.223 -0.040 0.000 2.325 308 L HA 0.035 4.373 4.340 -0.003 0.000 0.284 308 L C 1.426 178.294 176.870 -0.003 0.000 1.089 308 L CA 0.019 54.855 54.840 -0.006 0.000 0.836 308 L CB 0.806 42.874 42.059 0.015 0.000 1.184 308 L HN 0.220 nan 8.230 nan 0.000 0.444 309 V N 4.072 123.985 119.914 -0.001 0.000 3.467 309 V HA -0.001 4.117 4.120 -0.003 0.000 0.275 309 V C 0.819 176.917 176.094 0.008 0.000 1.230 309 V CA 0.808 63.109 62.300 0.001 0.000 1.196 309 V CB -1.086 30.739 31.823 0.003 0.000 0.884 309 V HN 0.609 nan 8.190 nan 0.000 0.548 310 L N 0.000 121.230 121.223 0.012 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 310 L CA 0.000 54.849 54.840 0.016 0.000 0.813 310 L CB 0.000 42.070 42.059 0.018 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502