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 1ekx_1_B 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 ALVLNRDL 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 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 51.982 52.037 -0.091 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 2 N N 0.071 118.775 118.700 0.006 0.000 2.307 2 N HA 0.296 5.035 4.740 -0.000 0.000 0.230 2 N C -1.810 173.751 175.510 0.084 0.000 1.297 2 N CA -0.006 53.072 53.050 0.047 0.000 0.884 2 N CB 0.216 38.735 38.487 0.054 0.000 1.115 2 N HN 0.199 nan 8.380 nan 0.000 0.436 3 P HA -0.064 nan 4.420 nan 0.000 0.222 3 P C 0.579 177.926 177.300 0.077 0.000 1.147 3 P CA 1.131 64.271 63.100 0.067 0.000 0.790 3 P CB 0.154 31.884 31.700 0.050 0.000 0.780 4 L N -3.220 118.059 121.223 0.093 0.000 2.607 4 L HA 0.159 4.499 4.340 -0.000 0.000 0.228 4 L C 0.724 177.654 176.870 0.100 0.000 1.123 4 L CA -0.674 54.215 54.840 0.082 0.000 0.890 4 L CB -0.485 41.622 42.059 0.081 0.000 1.103 4 L HN -0.072 nan 8.230 nan 0.000 0.468 5 Y N 2.648 122.951 120.300 0.005 0.000 2.721 5 Y HA -0.101 4.449 4.550 -0.000 0.000 0.329 5 Y C 1.101 176.987 175.900 -0.023 0.000 1.211 5 Y CA -0.205 57.894 58.100 -0.002 0.000 1.512 5 Y CB 0.232 38.693 38.460 0.001 0.000 1.249 5 Y HN 0.199 nan 8.280 nan 0.000 0.549 6 Q N 1.886 121.310 119.800 -0.627 0.000 2.450 6 Q HA -0.275 4.065 4.340 -0.000 0.000 0.255 6 Q C -0.557 175.235 176.000 -0.346 0.000 1.003 6 Q CA 1.066 56.536 55.803 -0.555 0.000 1.097 6 Q CB -1.079 27.223 28.738 -0.727 0.000 1.544 6 Q HN 0.611 nan 8.270 nan 0.000 0.531 7 K N 0.946 121.217 120.400 -0.215 0.000 2.118 7 K HA 0.326 4.646 4.320 -0.000 0.000 0.267 7 K C 0.272 176.763 176.600 -0.183 0.000 0.991 7 K CA -0.540 55.635 56.287 -0.186 0.000 0.916 7 K CB 0.644 33.111 32.500 -0.054 0.000 1.041 7 K HN 0.111 nan 8.250 nan 0.000 0.455 8 H N 1.982 121.036 119.070 -0.026 0.000 2.732 8 H HA 0.167 4.723 4.556 -0.000 0.000 0.351 8 H C 0.107 175.440 175.328 0.008 0.000 1.090 8 H CA 0.114 56.152 56.048 -0.015 0.000 1.431 8 H CB 0.731 30.480 29.762 -0.022 0.000 1.447 8 H HN 0.228 nan 8.280 nan 0.000 0.582 9 I N 5.179 125.843 120.570 0.157 0.000 2.502 9 I HA 0.015 4.185 4.170 -0.000 0.000 0.276 9 I C 0.631 176.812 176.117 0.107 0.000 1.057 9 I CA -0.149 61.223 61.300 0.120 0.000 1.163 9 I CB 0.653 38.727 38.000 0.123 0.000 1.288 9 I HN 0.453 nan 8.210 nan 0.000 0.479 10 I N 1.549 122.171 120.570 0.086 0.000 3.300 10 I HA 0.157 4.327 4.170 -0.000 0.000 0.279 10 I C 1.022 177.178 176.117 0.065 0.000 1.172 10 I CA 0.734 62.066 61.300 0.054 0.000 1.431 10 I CB 0.176 38.184 38.000 0.014 0.000 1.240 10 I HN 0.399 nan 8.210 nan 0.000 0.453 11 S N 0.052 115.793 115.700 0.069 0.000 2.564 11 S HA 0.495 4.965 4.470 -0.000 0.000 0.274 11 S C 0.712 175.359 174.600 0.080 0.000 1.124 11 S CA -0.573 57.672 58.200 0.075 0.000 0.869 11 S CB 1.431 64.660 63.200 0.049 0.000 1.105 11 S HN -0.010 nan 8.310 nan 0.000 0.472 12 I N 3.173 123.797 120.570 0.090 0.000 2.394 12 I HA -0.088 4.082 4.170 -0.000 0.000 0.251 12 I C 2.301 178.457 176.117 0.065 0.000 1.136 12 I CA 1.112 62.463 61.300 0.085 0.000 1.425 12 I CB -1.208 36.849 38.000 0.094 0.000 1.079 12 I HN 0.764 nan 8.210 nan 0.000 0.425 13 N N 1.009 119.744 118.700 0.059 0.000 2.348 13 N HA -0.183 4.557 4.740 -0.000 0.000 0.185 13 N C 0.657 176.186 175.510 0.031 0.000 1.019 13 N CA 0.953 54.028 53.050 0.042 0.000 0.880 13 N CB 0.192 38.703 38.487 0.041 0.000 0.965 13 N HN 0.332 nan 8.380 nan 0.000 0.437 14 D N 0.132 120.554 120.400 0.036 0.000 2.339 14 D HA 0.136 4.776 4.640 -0.000 0.000 0.217 14 D C 0.214 176.534 176.300 0.034 0.000 1.050 14 D CA 0.213 54.232 54.000 0.032 0.000 0.856 14 D CB 0.642 41.465 40.800 0.037 0.000 0.922 14 D HN 0.279 nan 8.370 nan 0.000 0.518 15 L N 0.634 121.880 121.223 0.039 0.000 2.334 15 L HA 0.324 4.664 4.340 -0.000 0.000 0.272 15 L C 0.832 177.713 176.870 0.018 0.000 1.020 15 L CA -0.735 54.128 54.840 0.039 0.000 0.812 15 L CB 1.819 43.914 42.059 0.060 0.000 1.264 15 L HN -0.144 nan 8.230 nan 0.000 0.439 16 S N 0.987 116.692 115.700 0.009 0.000 2.707 16 S HA 0.321 4.791 4.470 -0.000 0.000 0.276 16 S C 0.883 175.451 174.600 -0.053 0.000 1.179 16 S CA -0.681 57.505 58.200 -0.024 0.000 0.992 16 S CB 1.579 64.767 63.200 -0.021 0.000 1.030 16 S HN 0.737 nan 8.310 nan 0.000 0.554 17 R N 0.265 120.683 120.500 -0.136 0.000 2.081 17 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 17 R C 0.863 177.102 176.300 -0.102 0.000 1.131 17 R CA 1.983 57.928 56.100 -0.259 0.000 0.960 17 R CB -0.691 29.346 30.300 -0.438 0.000 0.856 17 R HN 0.733 nan 8.270 nan 0.000 0.436 18 D N 0.772 121.142 120.400 -0.049 0.000 2.144 18 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 18 D C 1.382 177.705 176.300 0.038 0.000 0.984 18 D CA 1.153 55.156 54.000 0.005 0.000 0.834 18 D CB -0.308 40.495 40.800 0.004 0.000 0.955 18 D HN 0.309 nan 8.370 nan 0.000 0.465 19 D N 0.450 120.872 120.400 0.036 0.000 2.117 19 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 19 D C 2.410 178.763 176.300 0.089 0.000 0.987 19 D CA 0.435 54.470 54.000 0.059 0.000 0.829 19 D CB -0.296 40.536 40.800 0.054 0.000 0.961 19 D HN 0.255 nan 8.370 nan 0.000 0.460 20 L N 0.835 122.121 121.223 0.106 0.000 2.046 20 L HA -0.147 4.192 4.340 -0.000 0.000 0.208 20 L C 2.126 179.115 176.870 0.198 0.000 1.077 20 L CA 0.851 55.796 54.840 0.174 0.000 0.747 20 L CB -0.477 41.735 42.059 0.256 0.000 0.896 20 L HN -0.046 nan 8.230 nan 0.000 0.432 21 N N 0.231 119.046 118.700 0.192 0.000 2.166 21 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 21 N C 1.805 177.395 175.510 0.133 0.000 1.019 21 N CA 1.069 54.226 53.050 0.178 0.000 0.856 21 N CB -0.379 38.200 38.487 0.153 0.000 0.993 21 N HN 0.150 nan 8.380 nan 0.000 0.426 22 L N 1.102 122.390 121.223 0.108 0.000 2.012 22 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 22 L C 2.023 178.954 176.870 0.101 0.000 1.073 22 L CA 1.399 56.295 54.840 0.092 0.000 0.748 22 L CB -0.706 41.400 42.059 0.078 0.000 0.891 22 L HN -0.086 nan 8.230 nan 0.000 0.431 23 V N -0.493 119.489 119.914 0.112 0.000 2.343 23 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 23 V C 2.593 178.768 176.094 0.136 0.000 1.051 23 V CA 1.958 64.325 62.300 0.111 0.000 1.036 23 V CB -0.585 31.305 31.823 0.111 0.000 0.654 23 V HN 0.441 nan 8.190 nan 0.000 0.451 24 L N 0.046 121.376 121.223 0.179 0.000 2.083 24 L HA -0.154 4.185 4.340 -0.000 0.000 0.209 24 L C 2.658 179.666 176.870 0.231 0.000 1.083 24 L CA 1.588 56.581 54.840 0.256 0.000 0.752 24 L CB -0.673 41.519 42.059 0.223 0.000 0.899 24 L HN 0.366 nan 8.230 nan 0.000 0.433 25 A N -0.876 122.036 122.820 0.154 0.000 1.929 25 A HA -0.135 4.184 4.320 -0.000 0.000 0.216 25 A C 2.335 179.984 177.584 0.109 0.000 1.176 25 A CA 1.918 54.027 52.037 0.120 0.000 0.628 25 A CB -0.687 18.366 19.000 0.088 0.000 0.816 25 A HN 0.351 nan 8.150 nan 0.000 0.444 26 T N 0.350 114.964 114.554 0.099 0.000 2.777 26 T HA 0.015 4.365 4.350 -0.000 0.000 0.266 26 T C 2.256 177.001 174.700 0.074 0.000 1.040 26 T CA 1.417 63.563 62.100 0.077 0.000 1.141 26 T CB -0.421 68.489 68.868 0.069 0.000 0.868 26 T HN 0.566 nan 8.240 nan 0.000 0.444 27 A N 1.610 124.478 122.820 0.080 0.000 1.908 27 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 27 A C 2.643 180.272 177.584 0.075 0.000 1.181 27 A CA 1.986 54.026 52.037 0.006 0.000 0.627 27 A CB -1.156 17.733 19.000 -0.185 0.000 0.818 27 A HN 0.512 nan 8.150 nan 0.000 0.445 28 A N -0.254 122.709 122.820 0.238 0.000 1.902 28 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 28 A C 2.111 179.735 177.584 0.066 0.000 1.181 28 A CA 1.805 53.962 52.037 0.200 0.000 0.623 28 A CB -0.433 18.670 19.000 0.171 0.000 0.818 28 A HN 0.567 nan 8.150 nan 0.000 0.443 29 K N -0.332 120.104 120.400 0.060 0.000 2.026 29 K HA -0.041 4.278 4.320 -0.000 0.000 0.208 29 K C 1.834 178.447 176.600 0.022 0.000 1.048 29 K CA 1.433 57.740 56.287 0.034 0.000 0.929 29 K CB -0.410 32.114 32.500 0.039 0.000 0.713 29 K HN 0.451 nan 8.250 nan 0.000 0.439 30 L N 1.142 122.383 121.223 0.031 0.000 2.141 30 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 30 L C 2.595 179.474 176.870 0.015 0.000 1.094 30 L CA 1.123 55.987 54.840 0.040 0.000 0.763 30 L CB -0.313 41.788 42.059 0.070 0.000 0.908 30 L HN 0.175 nan 8.230 nan 0.000 0.437 31 K N 0.470 120.818 120.400 -0.087 0.000 2.097 31 K HA -0.153 4.166 4.320 -0.000 0.000 0.205 31 K C 2.080 178.580 176.600 -0.165 0.000 1.050 31 K CA 1.294 57.388 56.287 -0.323 0.000 0.938 31 K CB -0.024 32.062 32.500 -0.689 0.000 0.718 31 K HN 0.258 nan 8.250 nan 0.000 0.442 32 A N 0.554 123.323 122.820 -0.084 0.000 1.970 32 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 32 A C 0.250 177.823 177.584 -0.018 0.000 1.170 32 A CA 0.781 52.790 52.037 -0.046 0.000 0.645 32 A CB 0.072 19.058 19.000 -0.024 0.000 0.816 32 A HN 0.288 nan 8.150 nan 0.000 0.447 33 N N 0.195 118.892 118.700 -0.005 0.000 2.607 33 N HA 0.347 5.086 4.740 -0.000 0.000 0.271 33 N C -3.272 172.252 175.510 0.023 0.000 1.142 33 N CA -1.067 51.989 53.050 0.010 0.000 0.810 33 N CB 1.467 39.960 38.487 0.011 0.000 1.306 33 N HN 0.012 nan 8.380 nan 0.000 0.536 34 P HA 0.123 nan 4.420 nan 0.000 0.269 34 P C -0.629 176.692 177.300 0.035 0.000 1.215 34 P CA 0.049 63.177 63.100 0.046 0.000 0.780 34 P CB 0.765 32.497 31.700 0.054 0.000 0.898 35 Q N 2.496 122.318 119.800 0.037 0.000 2.932 35 Q HA 0.184 4.524 4.340 -0.000 0.000 0.248 35 Q C -1.925 174.090 176.000 0.026 0.000 0.982 35 Q CA -1.494 54.325 55.803 0.027 0.000 0.730 35 Q CB 1.641 30.394 28.738 0.026 0.000 1.249 35 Q HN 0.392 nan 8.270 nan 0.000 0.476 36 P HA -0.095 nan 4.420 nan 0.000 0.237 36 P C 0.297 177.602 177.300 0.007 0.000 1.178 36 P CA 0.920 64.033 63.100 0.021 0.000 0.766 36 P CB 0.593 32.306 31.700 0.021 0.000 0.876 37 E N -1.012 119.186 120.200 -0.003 0.000 2.538 37 E HA 0.091 4.441 4.350 -0.000 0.000 0.207 37 E C 1.543 178.126 176.600 -0.029 0.000 1.002 37 E CA -0.388 55.995 56.400 -0.028 0.000 0.952 37 E CB -0.206 29.474 29.700 -0.032 0.000 1.031 37 E HN 0.127 nan 8.360 nan 0.000 0.476 38 L N 0.452 121.673 121.223 -0.004 0.000 2.043 38 L HA -0.122 4.217 4.340 -0.000 0.000 0.212 38 L C 1.520 178.393 176.870 0.004 0.000 1.075 38 L CA 1.813 56.657 54.840 0.006 0.000 0.752 38 L CB -0.130 41.942 42.059 0.022 0.000 0.891 38 L HN 0.097 nan 8.230 nan 0.000 0.432 39 L N -0.526 120.696 121.223 -0.001 0.000 2.928 39 L HA 0.170 4.510 4.340 -0.000 0.000 0.246 39 L C 0.626 177.478 176.870 -0.030 0.000 1.239 39 L CA -0.329 54.515 54.840 0.006 0.000 1.035 39 L CB -0.304 41.770 42.059 0.024 0.000 1.360 39 L HN 0.085 nan 8.230 nan 0.000 0.529 40 K N 0.497 120.834 120.400 -0.105 0.000 2.469 40 K HA -0.054 4.266 4.320 -0.000 0.000 0.274 40 K C 0.258 176.704 176.600 -0.256 0.000 0.983 40 K CA 0.581 56.710 56.287 -0.264 0.000 0.974 40 K CB 0.127 32.354 32.500 -0.454 0.000 0.913 40 K HN 0.337 nan 8.250 nan 0.000 0.493 41 H N -0.574 118.517 119.070 0.034 0.000 3.428 41 H HA -0.142 4.414 4.556 -0.000 0.000 0.204 41 H C -0.692 174.657 175.328 0.034 0.000 1.078 41 H CA 0.722 56.789 56.048 0.032 0.000 1.183 41 H CB -0.646 29.135 29.762 0.031 0.000 1.132 41 H HN 0.394 nan 8.280 nan 0.000 0.323 42 K N 1.329 121.792 120.400 0.104 0.000 2.164 42 K HA 0.633 4.953 4.320 -0.000 0.000 0.258 42 K C -0.204 176.430 176.600 0.056 0.000 0.951 42 K CA -0.748 55.586 56.287 0.078 0.000 0.844 42 K CB 2.796 35.330 32.500 0.057 0.000 1.099 42 K HN -0.036 nan 8.250 nan 0.000 0.435 43 V N 4.547 124.492 119.914 0.052 0.000 2.444 43 V HA 0.459 4.579 4.120 -0.000 0.000 0.294 43 V C -0.093 176.018 176.094 0.028 0.000 1.022 43 V CA -0.791 61.534 62.300 0.040 0.000 0.850 43 V CB 1.358 33.212 31.823 0.052 0.000 0.992 43 V HN 0.595 nan 8.190 nan 0.000 0.426 44 I N 3.530 124.101 120.570 0.002 0.000 2.493 44 I HA 0.749 4.919 4.170 -0.000 0.000 0.298 44 I C 0.483 176.583 176.117 -0.029 0.000 0.998 44 I CA -0.603 60.687 61.300 -0.018 0.000 1.137 44 I CB 2.012 39.987 38.000 -0.042 0.000 1.310 44 I HN 0.661 nan 8.210 nan 0.000 0.445 45 A N 3.695 126.494 122.820 -0.035 0.000 2.310 45 A HA 0.599 4.918 4.320 -0.000 0.000 0.299 45 A C -0.161 177.354 177.584 -0.116 0.000 1.147 45 A CA -0.299 51.703 52.037 -0.057 0.000 0.818 45 A CB 0.957 19.939 19.000 -0.032 0.000 1.096 45 A HN 0.591 nan 8.150 nan 0.000 0.495 46 S N 1.235 116.852 115.700 -0.138 0.000 2.667 46 S HA 0.437 4.907 4.470 -0.000 0.000 0.304 46 S C -1.047 173.423 174.600 -0.218 0.000 1.135 46 S CA -0.472 57.676 58.200 -0.085 0.000 1.125 46 S CB -0.202 62.988 63.200 -0.018 0.000 0.996 46 S HN 0.742 nan 8.310 nan 0.000 0.474 47 C N 6.137 125.249 119.300 -0.314 0.000 2.301 47 C HA 0.544 5.004 4.460 -0.000 0.000 0.313 47 C C -0.680 174.076 174.990 -0.391 0.000 1.121 47 C CA -0.819 57.734 59.018 -0.775 0.000 1.507 47 C CB -1.642 25.779 27.740 -0.533 0.000 1.975 47 C HN 0.798 nan 8.230 nan 0.000 0.425 48 F N 2.280 121.989 119.950 -0.401 0.000 2.411 48 F HA 0.459 4.985 4.527 -0.001 0.000 0.352 48 F C 0.498 176.300 175.800 0.004 0.000 1.123 48 F CA -0.832 57.130 58.000 -0.063 0.000 1.044 48 F CB 0.753 39.732 39.000 -0.034 0.000 1.135 48 F HN 0.514 nan 8.300 nan 0.000 0.461 49 F N 0.783 120.824 119.950 0.153 0.000 2.678 49 F HA 0.218 4.745 4.527 -0.001 0.000 0.305 49 F C 0.413 176.218 175.800 0.008 0.000 1.090 49 F CA -0.274 57.784 58.000 0.095 0.000 1.272 49 F CB -0.112 38.874 39.000 -0.024 0.000 1.060 49 F HN 0.381 nan 8.300 nan 0.000 0.576 50 E N -0.547 119.778 120.200 0.210 0.000 2.449 50 E HA 0.733 5.082 4.350 -0.000 0.000 0.278 50 E C -0.939 175.774 176.600 0.189 0.000 0.992 50 E CA -1.527 54.956 56.400 0.138 0.000 0.807 50 E CB 1.376 31.120 29.700 0.074 0.000 1.350 50 E HN -0.108 nan 8.360 nan 0.000 0.462 51 A N 0.862 123.761 122.820 0.133 0.000 2.492 51 A HA 0.459 4.778 4.320 -0.000 0.000 0.236 51 A C 0.075 177.755 177.584 0.161 0.000 1.078 51 A CA 0.547 52.657 52.037 0.122 0.000 0.773 51 A CB 0.453 19.498 19.000 0.075 0.000 1.023 51 A HN 0.514 nan 8.150 nan 0.000 0.504 52 S N -0.725 115.035 115.700 0.100 0.000 2.556 52 S HA 0.550 5.019 4.470 -0.000 0.000 0.280 52 S C 0.212 174.810 174.600 -0.004 0.000 1.141 52 S CA 0.140 58.391 58.200 0.085 0.000 0.883 52 S CB 1.179 64.445 63.200 0.111 0.000 1.103 52 S HN 0.798 nan 8.310 nan 0.000 0.453 53 T N 3.279 117.846 114.554 0.022 0.000 3.238 53 T HA 0.219 4.569 4.350 -0.000 0.000 0.242 53 T C 1.752 176.449 174.700 -0.005 0.000 0.980 53 T CA 0.145 62.239 62.100 -0.009 0.000 1.235 53 T CB -0.245 68.630 68.868 0.012 0.000 1.069 53 T HN 0.546 nan 8.240 nan 0.000 0.407 54 R N 1.067 121.593 120.500 0.044 0.000 2.070 54 R HA -0.045 4.295 4.340 -0.000 0.000 0.233 54 R C 2.625 178.969 176.300 0.075 0.000 1.137 54 R CA 2.034 58.167 56.100 0.056 0.000 0.945 54 R CB -0.697 29.655 30.300 0.087 0.000 0.845 54 R HN 0.279 nan 8.270 nan 0.000 0.430 55 T N 0.317 114.966 114.554 0.159 0.000 2.708 55 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 55 T C 1.780 176.639 174.700 0.264 0.000 1.037 55 T CA 1.392 63.663 62.100 0.285 0.000 1.146 55 T CB -0.182 68.977 68.868 0.485 0.000 0.865 55 T HN 0.268 nan 8.240 nan 0.000 0.435 56 R N 0.574 121.037 120.500 -0.063 0.000 2.062 56 R HA 0.054 4.394 4.340 -0.000 0.000 0.231 56 R C 2.414 178.651 176.300 -0.106 0.000 1.136 56 R CA 1.110 56.972 56.100 -0.396 0.000 0.948 56 R CB -0.394 29.278 30.300 -1.047 0.000 0.845 56 R HN 0.338 nan 8.270 nan 0.000 0.430 57 L N 0.687 121.858 121.223 -0.086 0.000 2.093 57 L HA -0.121 4.218 4.340 -0.000 0.000 0.208 57 L C 2.624 179.494 176.870 0.001 0.000 1.085 57 L CA 1.469 56.287 54.840 -0.037 0.000 0.755 57 L CB -0.363 41.672 42.059 -0.041 0.000 0.904 57 L HN 0.373 nan 8.230 nan 0.000 0.435 58 S N -0.826 114.874 115.700 0.000 0.000 2.406 58 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 58 S C 1.911 176.502 174.600 -0.016 0.000 1.020 58 S CA 0.499 58.672 58.200 -0.045 0.000 0.965 58 S CB -0.590 62.552 63.200 -0.098 0.000 0.798 58 S HN 0.207 nan 8.310 nan 0.000 0.488 59 F N 2.529 122.474 119.950 -0.009 0.000 2.146 59 F HA 0.112 4.639 4.527 -0.000 0.000 0.298 59 F C 2.561 178.337 175.800 -0.040 0.000 1.096 59 F CA 1.100 59.102 58.000 0.003 0.000 1.275 59 F CB -0.498 38.547 39.000 0.075 0.000 1.008 59 F HN 0.286 nan 8.300 nan 0.000 0.480 60 E N -1.026 119.265 120.200 0.153 0.000 2.072 60 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 60 E C 2.108 178.710 176.600 0.004 0.000 0.985 60 E CA 1.757 58.169 56.400 0.020 0.000 0.801 60 E CB -0.361 29.359 29.700 0.033 0.000 0.750 60 E HN 0.287 nan 8.360 nan 0.000 0.452 61 T N 0.800 115.399 114.554 0.074 0.000 2.684 61 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 61 T C 2.156 176.877 174.700 0.036 0.000 1.036 61 T CA 1.472 63.627 62.100 0.091 0.000 1.148 61 T CB -0.237 68.645 68.868 0.023 0.000 0.863 61 T HN 0.050 nan 8.240 nan 0.000 0.436 62 S N 1.159 116.856 115.700 -0.006 0.000 2.370 62 S HA -0.076 4.394 4.470 -0.000 0.000 0.226 62 S C 2.115 176.718 174.600 0.005 0.000 1.033 62 S CA 1.252 59.442 58.200 -0.017 0.000 1.011 62 S CB -0.418 62.756 63.200 -0.042 0.000 0.852 62 S HN 0.413 nan 8.310 nan 0.000 0.457 63 M N 0.423 120.011 119.600 -0.020 0.000 2.065 63 M HA -0.185 4.295 4.480 -0.000 0.000 0.259 63 M C 2.071 178.301 176.300 -0.118 0.000 1.069 63 M CA 1.792 57.037 55.300 -0.091 0.000 1.110 63 M CB -0.642 31.847 32.600 -0.186 0.000 1.328 63 M HN 0.412 nan 8.290 nan 0.000 0.405 64 H N -0.750 118.335 119.070 0.025 0.000 2.387 64 H HA -0.021 4.535 4.556 -0.001 0.000 0.299 64 H C 2.107 177.439 175.328 0.008 0.000 1.090 64 H CA 0.842 56.897 56.048 0.012 0.000 1.332 64 H CB 0.059 29.824 29.762 0.004 0.000 1.386 64 H HN 0.163 nan 8.280 nan 0.000 0.516 65 R N 0.564 121.133 120.500 0.114 0.000 2.193 65 R HA -0.028 4.312 4.340 -0.000 0.000 0.229 65 R C 1.216 177.547 176.300 0.052 0.000 1.110 65 R CA 0.701 56.843 56.100 0.070 0.000 0.988 65 R CB -0.174 30.154 30.300 0.046 0.000 0.871 65 R HN 0.396 nan 8.270 nan 0.000 0.458 66 L N -0.573 120.674 121.223 0.041 0.000 2.741 66 L HA 0.248 4.588 4.340 -0.000 0.000 0.237 66 L C 0.999 177.880 176.870 0.018 0.000 1.178 66 L CA 0.251 55.109 54.840 0.030 0.000 0.973 66 L CB 0.409 42.485 42.059 0.029 0.000 1.255 66 L HN 0.295 nan 8.230 nan 0.000 0.498 67 G N 0.130 108.949 108.800 0.032 0.000 2.179 67 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 67 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 67 G C 0.464 175.373 174.900 0.015 0.000 0.977 67 G CA 0.127 45.238 45.100 0.019 0.000 0.641 67 G HN 0.507 nan 8.290 nan 0.000 0.533 68 A N -0.235 122.588 122.820 0.005 0.000 2.272 68 A HA 0.834 5.153 4.320 -0.000 0.000 0.275 68 A C 0.721 178.299 177.584 -0.010 0.000 1.096 68 A CA 0.894 52.927 52.037 -0.006 0.000 0.822 68 A CB 0.766 19.754 19.000 -0.020 0.000 1.088 68 A HN 0.964 nan 8.150 nan 0.000 0.495 69 S N -1.607 114.094 115.700 0.003 0.000 2.681 69 S HA 0.648 5.118 4.470 -0.000 0.000 0.299 69 S C -0.743 173.840 174.600 -0.028 0.000 1.113 69 S CA -0.469 57.745 58.200 0.024 0.000 1.013 69 S CB 1.635 64.869 63.200 0.057 0.000 1.076 69 S HN 1.224 nan 8.310 nan 0.000 0.534 70 V N 2.172 122.083 119.914 -0.006 0.000 2.841 70 V HA 0.867 4.986 4.120 -0.000 0.000 0.310 70 V C -1.164 174.936 176.094 0.011 0.000 1.090 70 V CA -0.540 61.743 62.300 -0.028 0.000 0.930 70 V CB 1.821 33.594 31.823 -0.083 0.000 1.014 70 V HN 0.823 nan 8.190 nan 0.000 0.425 71 V N 3.422 123.338 119.914 0.002 0.000 3.040 71 V HA 1.165 5.285 4.120 -0.000 0.000 0.312 71 V C 0.060 176.145 176.094 -0.016 0.000 1.115 71 V CA 0.333 62.642 62.300 0.014 0.000 0.998 71 V CB 1.261 33.104 31.823 0.034 0.000 1.042 71 V HN 2.089 nan 8.190 nan 0.000 0.433 72 G N 1.603 110.403 108.800 -0.000 0.000 2.403 72 G HA2 0.508 4.467 3.960 -0.000 0.000 0.223 72 G HA3 0.508 4.467 3.960 -0.000 0.000 0.223 72 G C -1.390 173.531 174.900 0.035 0.000 1.287 72 G CA 0.023 45.064 45.100 -0.098 0.000 0.982 72 G HN 2.221 nan 8.290 nan 0.000 0.471 73 F N -1.399 118.540 119.950 -0.019 0.000 2.665 73 F HA 0.727 5.254 4.527 0.000 0.000 0.308 73 F C 0.553 176.334 175.800 -0.031 0.000 1.112 73 F CA -0.240 57.730 58.000 -0.049 0.000 0.972 73 F CB 1.530 40.469 39.000 -0.102 0.000 1.295 73 F HN 0.856 nan 8.300 nan 0.000 0.440 74 S N -0.954 114.851 115.700 0.175 0.000 2.540 74 S HA 0.276 4.746 4.470 -0.000 0.000 0.218 74 S C -0.474 174.219 174.600 0.156 0.000 0.977 74 S CA 0.414 58.681 58.200 0.112 0.000 0.918 74 S CB -0.569 62.629 63.200 -0.002 0.000 0.806 74 S HN 0.936 nan 8.310 nan 0.000 0.496 75 D N 0.241 120.749 120.400 0.180 0.000 2.623 75 D HA 0.176 4.816 4.640 -0.000 0.000 0.241 75 D C 0.083 176.347 176.300 -0.061 0.000 1.241 75 D CA -0.111 53.939 54.000 0.083 0.000 0.788 75 D CB 1.188 42.012 40.800 0.039 0.000 1.413 75 D HN 0.083 nan 8.370 nan 0.000 0.429 76 S N -0.268 115.348 115.700 -0.140 0.000 2.575 76 S HA 0.254 4.724 4.470 -0.000 0.000 0.215 76 S C 1.892 176.359 174.600 -0.222 0.000 0.966 76 S CA 0.552 58.545 58.200 -0.345 0.000 0.911 76 S CB -0.042 63.090 63.200 -0.112 0.000 0.780 76 S HN 0.648 nan 8.310 nan 0.000 0.514 77 A N 3.256 126.006 122.820 -0.117 0.000 1.986 77 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 77 A C 1.779 179.307 177.584 -0.094 0.000 1.171 77 A CA 1.514 53.504 52.037 -0.078 0.000 0.640 77 A CB -0.524 18.451 19.000 -0.042 0.000 0.811 77 A HN 0.627 nan 8.150 nan 0.000 0.451 78 N N 0.077 118.704 118.700 -0.122 0.000 2.251 78 N HA 0.045 4.784 4.740 -0.000 0.000 0.217 78 N C 0.285 175.708 175.510 -0.144 0.000 1.124 78 N CA 0.762 53.751 53.050 -0.102 0.000 0.843 78 N CB 0.243 38.690 38.487 -0.067 0.000 1.024 78 N HN 0.667 nan 8.380 nan 0.000 0.501 79 T N -3.034 111.381 114.554 -0.232 0.000 2.824 79 T HA 0.279 4.629 4.350 -0.000 0.000 0.277 79 T C 1.457 176.079 174.700 -0.131 0.000 0.975 79 T CA -0.460 61.490 62.100 -0.250 0.000 0.966 79 T CB 1.429 70.019 68.868 -0.464 0.000 1.054 79 T HN -0.184 nan 8.240 nan 0.000 0.533 80 S N -0.164 115.484 115.700 -0.087 0.000 2.423 80 S HA -0.033 4.436 4.470 -0.000 0.000 0.231 80 S C 1.830 176.406 174.600 -0.040 0.000 1.014 80 S CA 0.701 58.873 58.200 -0.045 0.000 0.965 80 S CB -0.711 62.478 63.200 -0.019 0.000 0.785 80 S HN 0.625 nan 8.310 nan 0.000 0.495 81 L N 1.300 122.497 121.223 -0.043 0.000 2.093 81 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 81 L C 2.178 179.038 176.870 -0.016 0.000 1.085 81 L CA 1.479 56.313 54.840 -0.009 0.000 0.755 81 L CB -0.674 41.414 42.059 0.048 0.000 0.904 81 L HN 0.372 nan 8.230 nan 0.000 0.435 82 G N -0.954 107.815 108.800 -0.053 0.000 2.430 82 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.216 82 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.216 82 G C 1.512 176.390 174.900 -0.037 0.000 1.146 82 G CA 0.419 45.490 45.100 -0.048 0.000 0.793 82 G HN 0.234 nan 8.290 nan 0.000 0.537 83 K N -0.569 119.808 120.400 -0.039 0.000 2.502 83 K HA 0.192 4.511 4.320 -0.000 0.000 0.211 83 K C 1.299 177.886 176.600 -0.021 0.000 1.259 83 K CA 0.151 56.421 56.287 -0.028 0.000 0.983 83 K CB 0.875 33.356 32.500 -0.031 0.000 1.054 83 K HN 0.184 nan 8.250 nan 0.000 0.572 84 K N 0.116 120.503 120.400 -0.021 0.000 2.387 84 K HA 0.171 4.491 4.320 -0.000 0.000 0.203 84 K C 0.459 177.050 176.600 -0.015 0.000 1.030 84 K CA 0.444 56.722 56.287 -0.016 0.000 1.099 84 K CB 1.202 33.693 32.500 -0.015 0.000 0.863 84 K HN 0.209 nan 8.250 nan 0.000 0.529 85 G N 2.258 111.049 108.800 -0.015 0.000 2.136 85 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.242 85 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.242 85 G C -0.227 174.662 174.900 -0.018 0.000 0.989 85 G CA 0.023 45.114 45.100 -0.015 0.000 0.682 85 G HN 0.412 nan 8.290 nan 0.000 0.522 86 E N 1.363 121.552 120.200 -0.018 0.000 2.398 86 E HA 0.427 4.777 4.350 -0.000 0.000 0.263 86 E C 1.406 177.988 176.600 -0.031 0.000 1.046 86 E CA 0.336 56.722 56.400 -0.024 0.000 0.908 86 E CB 0.394 30.083 29.700 -0.017 0.000 0.963 86 E HN 0.449 nan 8.360 nan 0.000 0.431 87 T N 1.458 115.977 114.554 -0.059 0.000 2.868 87 T HA 0.030 4.380 4.350 -0.000 0.000 0.292 87 T C 1.117 175.756 174.700 -0.101 0.000 1.028 87 T CA -0.746 61.301 62.100 -0.089 0.000 1.059 87 T CB 0.921 69.706 68.868 -0.138 0.000 0.991 87 T HN 0.506 nan 8.240 nan 0.000 0.531 88 L N 1.992 123.141 121.223 -0.125 0.000 2.056 88 L HA 0.132 4.472 4.340 -0.000 0.000 0.207 88 L C 2.729 179.464 176.870 -0.224 0.000 1.078 88 L CA 2.243 57.001 54.840 -0.138 0.000 0.749 88 L CB -1.469 40.462 42.059 -0.215 0.000 0.901 88 L HN 0.936 nan 8.230 nan 0.000 0.433 89 A N -0.531 122.045 122.820 -0.406 0.000 1.883 89 A HA -0.256 4.063 4.320 -0.000 0.000 0.217 89 A C 2.008 179.286 177.584 -0.510 0.000 1.186 89 A CA 2.099 53.651 52.037 -0.809 0.000 0.624 89 A CB -0.958 17.217 19.000 -1.376 0.000 0.822 89 A HN 0.544 nan 8.150 nan 0.000 0.444 90 D N -0.728 119.486 120.400 -0.310 0.000 2.144 90 D HA -0.076 4.563 4.640 -0.000 0.000 0.199 90 D C 2.032 178.277 176.300 -0.091 0.000 0.984 90 D CA 1.675 55.576 54.000 -0.165 0.000 0.834 90 D CB -0.709 40.027 40.800 -0.106 0.000 0.955 90 D HN 0.423 nan 8.370 nan 0.000 0.465 91 T N 1.409 115.929 114.554 -0.057 0.000 2.684 91 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 91 T C 1.955 176.675 174.700 0.033 0.000 1.036 91 T CA 0.658 62.777 62.100 0.031 0.000 1.148 91 T CB -0.024 68.921 68.868 0.127 0.000 0.863 91 T HN 0.112 nan 8.240 nan 0.000 0.436 92 I N 1.450 122.024 120.570 0.007 0.000 2.315 92 I HA -0.067 4.102 4.170 -0.000 0.000 0.248 92 I C 2.611 178.733 176.117 0.009 0.000 1.117 92 I CA 1.024 62.341 61.300 0.029 0.000 1.404 92 I CB -1.466 36.564 38.000 0.050 0.000 1.071 92 I HN 0.186 nan 8.210 nan 0.000 0.419 93 S N 1.333 117.033 115.700 -0.001 0.000 2.370 93 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 93 S C 2.181 176.736 174.600 -0.075 0.000 1.033 93 S CA 1.798 60.005 58.200 0.011 0.000 1.011 93 S CB -0.557 62.658 63.200 0.025 0.000 0.852 93 S HN 0.507 nan 8.310 nan 0.000 0.457 94 V N 0.131 119.972 119.914 -0.121 0.000 2.407 94 V HA 0.056 4.176 4.120 -0.000 0.000 0.245 94 V C 1.895 177.652 176.094 -0.561 0.000 1.041 94 V CA 1.142 63.283 62.300 -0.264 0.000 1.040 94 V CB -0.910 30.808 31.823 -0.176 0.000 0.671 94 V HN 0.436 nan 8.190 nan 0.000 0.455 95 I N 2.604 122.967 120.570 -0.345 0.000 2.361 95 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 95 I C 2.807 178.780 176.117 -0.241 0.000 1.133 95 I CA 1.885 63.002 61.300 -0.305 0.000 1.413 95 I CB -0.416 37.584 38.000 -0.001 0.000 1.073 95 I HN 0.583 nan 8.210 nan 0.000 0.424 96 S N -0.211 115.393 115.700 -0.160 0.000 2.474 96 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 96 S C 1.879 176.419 174.600 -0.099 0.000 0.997 96 S CA 1.253 59.405 58.200 -0.080 0.000 0.949 96 S CB -0.918 62.268 63.200 -0.023 0.000 0.766 96 S HN 0.593 nan 8.310 nan 0.000 0.517 97 T N -2.500 111.923 114.554 -0.218 0.000 3.129 97 T HA 0.192 4.541 4.350 -0.000 0.000 0.251 97 T C 1.088 175.818 174.700 0.050 0.000 1.117 97 T CA -0.002 62.037 62.100 -0.101 0.000 1.034 97 T CB -0.428 68.375 68.868 -0.108 0.000 0.968 97 T HN 0.443 nan 8.240 nan 0.000 0.526 98 Y N 1.655 121.973 120.300 0.031 0.000 2.500 98 Y HA 0.452 5.002 4.550 -0.001 0.000 0.284 98 Y C 1.342 177.257 175.900 0.024 0.000 1.118 98 Y CA -1.160 56.957 58.100 0.028 0.000 1.241 98 Y CB -0.277 38.202 38.460 0.032 0.000 1.171 98 Y HN 0.287 nan 8.280 nan 0.000 0.540 99 V N -2.592 117.423 119.914 0.168 0.000 3.103 99 V HA 0.464 4.584 4.120 -0.000 0.000 0.318 99 V C 0.528 176.657 176.094 0.058 0.000 1.114 99 V CA -0.808 61.554 62.300 0.103 0.000 1.020 99 V CB 2.012 33.885 31.823 0.084 0.000 1.085 99 V HN -0.007 nan 8.190 nan 0.000 0.446 100 D N 1.028 121.454 120.400 0.045 0.000 2.289 100 D HA 0.391 5.031 4.640 -0.000 0.000 0.207 100 D C 0.627 176.931 176.300 0.007 0.000 0.966 100 D CA 1.723 55.740 54.000 0.028 0.000 0.868 100 D CB 1.054 41.878 40.800 0.040 0.000 0.943 100 D HN 0.975 nan 8.370 nan 0.000 0.514 101 A N 0.005 122.826 122.820 0.002 0.000 2.601 101 A HA 0.620 4.940 4.320 -0.000 0.000 0.291 101 A C -1.683 175.885 177.584 -0.027 0.000 1.075 101 A CA -0.630 51.399 52.037 -0.013 0.000 0.671 101 A CB 1.059 20.047 19.000 -0.019 0.000 1.277 101 A HN 0.004 nan 8.150 nan 0.000 0.417 102 I N 1.097 121.647 120.570 -0.035 0.000 2.447 102 I HA 0.421 4.590 4.170 -0.000 0.000 0.287 102 I C -0.859 175.189 176.117 -0.115 0.000 1.023 102 I CA -0.904 60.360 61.300 -0.059 0.000 1.083 102 I CB 2.012 39.999 38.000 -0.021 0.000 1.245 102 I HN 0.339 nan 8.210 nan 0.000 0.434 103 V N 7.299 127.094 119.914 -0.198 0.000 2.383 103 V HA 0.453 4.573 4.120 -0.000 0.000 0.275 103 V C -0.026 175.902 176.094 -0.278 0.000 1.036 103 V CA -0.334 61.779 62.300 -0.312 0.000 0.889 103 V CB 1.450 32.941 31.823 -0.554 0.000 0.985 103 V HN 0.694 nan 8.190 nan 0.000 0.459 104 M N 6.356 125.796 119.600 -0.267 0.000 2.326 104 M HA 0.591 5.071 4.480 -0.000 0.000 0.292 104 M C -0.959 175.140 176.300 -0.335 0.000 1.081 104 M CA -0.670 54.477 55.300 -0.255 0.000 0.919 104 M CB 1.958 34.523 32.600 -0.060 0.000 1.634 104 M HN 0.693 nan 8.290 nan 0.000 0.451 105 R N 3.594 123.795 120.500 -0.500 0.000 2.562 105 R HA 0.536 4.875 4.340 -0.000 0.000 0.298 105 R C -1.802 174.516 176.300 0.030 0.000 0.961 105 R CA -0.361 55.528 56.100 -0.351 0.000 0.881 105 R CB 1.252 31.201 30.300 -0.586 0.000 1.159 105 R HN 0.873 nan 8.270 nan 0.000 0.450 106 H N 4.596 123.627 119.070 -0.066 0.000 3.012 106 H HA 0.269 4.825 4.556 -0.001 0.000 0.367 106 H C -2.333 172.975 175.328 -0.033 0.000 1.211 106 H CA -1.891 54.135 56.048 -0.038 0.000 1.139 106 H CB 2.954 32.598 29.762 -0.197 0.000 1.838 106 H HN 0.441 nan 8.280 nan 0.000 0.550 107 P HA -0.000 nan 4.420 nan 0.000 0.231 107 P C -0.253 177.094 177.300 0.078 0.000 1.168 107 P CA 0.643 63.712 63.100 -0.052 0.000 0.779 107 P CB 0.889 32.517 31.700 -0.120 0.000 0.844 108 Q N 0.724 120.696 119.800 0.286 0.000 2.278 108 Q HA 0.220 4.560 4.340 -0.000 0.000 0.257 108 Q C -0.435 175.616 176.000 0.085 0.000 0.928 108 Q CA -0.653 55.255 55.803 0.173 0.000 0.932 108 Q CB 0.966 29.806 28.738 0.171 0.000 1.221 108 Q HN 0.023 nan 8.270 nan 0.000 0.434 109 E N 0.664 120.896 120.200 0.052 0.000 2.465 109 E HA 0.134 4.484 4.350 -0.000 0.000 0.260 109 E C 0.980 177.569 176.600 -0.019 0.000 0.980 109 E CA 1.382 57.798 56.400 0.027 0.000 0.927 109 E CB 0.245 29.966 29.700 0.035 0.000 0.934 109 E HN 0.873 nan 8.360 nan 0.000 0.459 110 G N 2.100 110.877 108.800 -0.037 0.000 2.195 110 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.246 110 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.246 110 G C 1.177 176.009 174.900 -0.113 0.000 0.984 110 G CA 0.573 45.632 45.100 -0.067 0.000 0.633 110 G HN 0.696 nan 8.290 nan 0.000 0.525 111 A N 0.509 123.232 122.820 -0.163 0.000 1.933 111 A HA 0.377 4.696 4.320 -0.000 0.000 0.218 111 A C 2.815 180.255 177.584 -0.239 0.000 1.175 111 A CA 2.780 54.630 52.037 -0.311 0.000 0.628 111 A CB -0.809 17.802 19.000 -0.650 0.000 0.814 111 A HN 1.811 nan 8.150 nan 0.000 0.444 112 A N -0.340 122.385 122.820 -0.158 0.000 1.930 112 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 112 A C 2.226 179.732 177.584 -0.130 0.000 1.175 112 A CA 1.690 53.652 52.037 -0.124 0.000 0.627 112 A CB -0.450 18.503 19.000 -0.078 0.000 0.815 112 A HN 0.561 nan 8.150 nan 0.000 0.443 113 R N -0.859 119.571 120.500 -0.118 0.000 2.092 113 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 113 R C 1.994 178.217 176.300 -0.129 0.000 1.119 113 R CA 1.497 57.520 56.100 -0.128 0.000 0.970 113 R CB -0.403 29.840 30.300 -0.096 0.000 0.864 113 R HN 0.408 nan 8.270 nan 0.000 0.440 114 L N 0.752 121.916 121.223 -0.098 0.000 2.042 114 L HA -0.085 4.254 4.340 -0.000 0.000 0.210 114 L C 2.225 179.117 176.870 0.037 0.000 1.076 114 L CA 2.163 56.983 54.840 -0.032 0.000 0.749 114 L CB -0.713 41.324 42.059 -0.036 0.000 0.893 114 L HN 0.272 nan 8.230 nan 0.000 0.432 115 A N -1.275 121.529 122.820 -0.028 0.000 1.978 115 A HA -0.239 4.080 4.320 -0.000 0.000 0.220 115 A C 2.332 179.891 177.584 -0.041 0.000 1.170 115 A CA 2.184 54.229 52.037 0.014 0.000 0.636 115 A CB -1.347 17.624 19.000 -0.048 0.000 0.810 115 A HN 0.644 nan 8.150 nan 0.000 0.448 116 T N -2.093 112.336 114.554 -0.208 0.000 2.962 116 T HA -0.094 4.256 4.350 -0.000 0.000 0.270 116 T C 1.395 175.942 174.700 -0.254 0.000 1.088 116 T CA 1.397 63.262 62.100 -0.392 0.000 1.127 116 T CB -0.395 68.020 68.868 -0.755 0.000 0.883 116 T HN 0.655 nan 8.240 nan 0.000 0.493 117 E N 0.092 120.136 120.200 -0.261 0.000 2.208 117 E HA 0.021 4.370 4.350 -0.000 0.000 0.193 117 E C 0.924 177.102 176.600 -0.704 0.000 0.988 117 E CA 0.895 57.004 56.400 -0.485 0.000 0.828 117 E CB -0.134 29.177 29.700 -0.648 0.000 0.763 117 E HN 0.652 nan 8.360 nan 0.000 0.478 118 F N -0.389 119.519 119.950 -0.070 0.000 2.678 118 F HA 0.083 4.610 4.527 -0.000 0.000 0.305 118 F C 2.062 177.838 175.800 -0.040 0.000 1.090 118 F CA 0.084 58.053 58.000 -0.051 0.000 1.272 118 F CB 0.579 39.545 39.000 -0.056 0.000 1.060 118 F HN -0.090 nan 8.300 nan 0.000 0.576 119 S N -0.889 114.853 115.700 0.071 0.000 2.575 119 S HA 0.435 4.904 4.470 -0.000 0.000 0.215 119 S C 1.562 176.192 174.600 0.051 0.000 0.966 119 S CA 0.282 58.522 58.200 0.067 0.000 0.911 119 S CB -0.683 62.564 63.200 0.078 0.000 0.780 119 S HN 0.506 nan 8.310 nan 0.000 0.514 120 G N 3.277 112.093 108.800 0.027 0.000 2.622 120 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.307 120 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.307 120 G C 0.485 175.399 174.900 0.023 0.000 1.226 120 G CA 0.445 45.553 45.100 0.014 0.000 0.997 120 G HN 0.488 nan 8.290 nan 0.000 0.551 121 N N 0.540 119.237 118.700 -0.003 0.000 2.461 121 N HA 0.135 4.874 4.740 -0.000 0.000 0.188 121 N C 0.567 176.043 175.510 -0.058 0.000 1.134 121 N CA 0.754 53.781 53.050 -0.039 0.000 0.878 121 N CB 0.284 38.747 38.487 -0.040 0.000 0.972 121 N HN 0.393 nan 8.380 nan 0.000 0.456 122 V N 3.198 123.107 119.914 -0.008 0.000 2.385 122 V HA 0.225 4.345 4.120 -0.000 0.000 0.269 122 V C -2.104 174.010 176.094 0.033 0.000 1.043 122 V CA -1.734 60.562 62.300 -0.006 0.000 0.906 122 V CB 1.239 33.071 31.823 0.015 0.000 0.995 122 V HN -0.077 nan 8.190 nan 0.000 0.467 123 P HA 0.115 nan 4.420 nan 0.000 0.267 123 P C -0.583 176.795 177.300 0.130 0.000 1.205 123 P CA 0.102 63.171 63.100 -0.051 0.000 0.765 123 P CB 0.555 32.183 31.700 -0.120 0.000 0.828 124 V N 5.481 125.614 119.914 0.364 0.000 2.394 124 V HA 0.239 4.359 4.120 -0.000 0.000 0.282 124 V C 0.036 176.197 176.094 0.112 0.000 1.031 124 V CA -0.433 61.960 62.300 0.155 0.000 0.881 124 V CB 1.124 32.967 31.823 0.033 0.000 0.982 124 V HN 0.297 nan 8.190 nan 0.000 0.451 125 L N 4.652 125.890 121.223 0.025 0.000 2.298 125 L HA 0.455 4.795 4.340 -0.000 0.000 0.284 125 L C 0.161 177.034 176.870 0.005 0.000 1.013 125 L CA -0.250 54.612 54.840 0.037 0.000 0.824 125 L CB 1.173 43.246 42.059 0.022 0.000 1.221 125 L HN 0.582 nan 8.230 nan 0.000 0.418 126 N N 2.416 121.145 118.700 0.049 0.000 2.401 126 N HA 0.277 5.017 4.740 -0.000 0.000 0.255 126 N C 0.501 176.055 175.510 0.074 0.000 1.110 126 N CA 0.130 53.195 53.050 0.024 0.000 0.949 126 N CB 1.399 39.907 38.487 0.035 0.000 1.110 126 N HN 0.674 nan 8.380 nan 0.000 0.490 127 A N 2.530 125.341 122.820 -0.015 0.000 2.337 127 A HA 0.510 4.830 4.320 -0.000 0.000 0.227 127 A C 0.685 178.141 177.584 -0.215 0.000 1.259 127 A CA 0.279 52.330 52.037 0.023 0.000 0.870 127 A CB -0.738 18.241 19.000 -0.036 0.000 0.927 127 A HN 0.890 nan 8.150 nan 0.000 0.497 128 G N 0.816 109.491 108.800 -0.209 0.000 2.873 128 G HA2 0.311 4.271 3.960 -0.000 0.000 0.507 128 G HA3 0.311 4.271 3.960 -0.000 0.000 0.507 128 G C -1.452 173.391 174.900 -0.095 0.000 1.440 128 G CA -0.253 44.693 45.100 -0.258 0.000 1.016 128 G HN 0.489 nan 8.290 nan 0.000 0.615 129 D N 1.945 122.329 120.400 -0.027 0.000 2.438 129 D HA 0.570 5.210 4.640 -0.000 0.000 0.257 129 D C 1.144 177.474 176.300 0.049 0.000 1.148 129 D CA 0.523 54.533 54.000 0.017 0.000 0.902 129 D CB 0.679 41.479 40.800 -0.000 0.000 1.062 129 D HN 1.882 nan 8.370 nan 0.000 0.518 130 G N 2.890 111.725 108.800 0.058 0.000 2.582 130 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.288 130 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.288 130 G C 0.715 175.673 174.900 0.096 0.000 1.247 130 G CA 0.627 45.771 45.100 0.072 0.000 0.972 130 G HN 1.105 nan 8.290 nan 0.000 0.557 131 S N 0.634 116.425 115.700 0.152 0.000 2.660 131 S HA 0.234 4.704 4.470 -0.000 0.000 0.227 131 S C 1.219 175.986 174.600 0.279 0.000 0.948 131 S CA 0.979 59.313 58.200 0.224 0.000 0.948 131 S CB 0.357 63.784 63.200 0.379 0.000 0.779 131 S HN 0.834 nan 8.310 nan 0.000 0.487 132 N N 1.624 120.451 118.700 0.212 0.000 2.288 132 N HA 0.080 4.820 4.740 -0.000 0.000 0.199 132 N C 0.336 176.014 175.510 0.279 0.000 1.043 132 N CA 0.985 54.178 53.050 0.239 0.000 0.947 132 N CB 0.095 38.647 38.487 0.109 0.000 1.140 132 N HN 0.286 nan 8.380 nan 0.000 0.490 133 Q N -1.000 118.904 119.800 0.174 0.000 2.416 133 Q HA 0.230 4.570 4.340 -0.000 0.000 0.279 133 Q C -1.211 174.908 176.000 0.200 0.000 1.101 133 Q CA -0.488 55.426 55.803 0.186 0.000 0.830 133 Q CB 1.837 30.660 28.738 0.142 0.000 1.402 133 Q HN 0.520 nan 8.270 nan 0.000 0.445 134 H N 1.535 120.668 119.070 0.104 0.000 2.696 134 H HA 0.207 4.763 4.556 -0.000 0.000 0.221 134 H C -2.105 173.292 175.328 0.115 0.000 1.399 134 H CA -1.908 54.206 56.048 0.109 0.000 1.408 134 H CB 0.677 30.503 29.762 0.108 0.000 1.853 134 H HN 0.286 nan 8.280 nan 0.000 0.546 135 P HA -0.142 nan 4.420 nan 0.000 0.218 135 P C 1.384 178.785 177.300 0.167 0.000 1.148 135 P CA 1.572 64.787 63.100 0.191 0.000 0.822 135 P CB 0.157 31.957 31.700 0.166 0.000 0.784 136 T N -3.512 111.177 114.554 0.224 0.000 3.014 136 T HA -0.084 4.266 4.350 -0.000 0.000 0.263 136 T C 2.093 176.791 174.700 -0.004 0.000 1.078 136 T CA 0.740 62.913 62.100 0.123 0.000 1.135 136 T CB -0.679 68.282 68.868 0.155 0.000 0.895 136 T HN -0.007 nan 8.240 nan 0.000 0.480 137 Q N 1.616 121.313 119.800 -0.171 0.000 2.084 137 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 137 Q C 2.308 178.266 176.000 -0.070 0.000 0.978 137 Q CA 2.230 57.850 55.803 -0.305 0.000 0.844 137 Q CB -1.138 27.114 28.738 -0.810 0.000 0.898 137 Q HN 0.520 nan 8.270 nan 0.000 0.426 138 T N 0.829 115.371 114.554 -0.021 0.000 2.759 138 T HA -0.112 4.237 4.350 -0.000 0.000 0.269 138 T C 1.625 176.372 174.700 0.079 0.000 1.042 138 T CA 1.383 63.509 62.100 0.045 0.000 1.140 138 T CB -0.229 68.679 68.868 0.067 0.000 0.864 138 T HN 0.237 nan 8.240 nan 0.000 0.455 139 L N 0.779 122.049 121.223 0.079 0.000 2.017 139 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 139 L C 2.447 179.388 176.870 0.119 0.000 1.073 139 L CA 1.088 55.988 54.840 0.101 0.000 0.745 139 L CB -0.719 41.387 42.059 0.078 0.000 0.894 139 L HN 0.326 nan 8.230 nan 0.000 0.432 140 L N -2.589 118.681 121.223 0.079 0.000 2.141 140 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 140 L C 1.814 178.806 176.870 0.204 0.000 1.094 140 L CA 1.594 56.508 54.840 0.124 0.000 0.763 140 L CB -0.821 41.264 42.059 0.044 0.000 0.908 140 L HN 0.045 nan 8.230 nan 0.000 0.437 141 D N 0.709 121.208 120.400 0.163 0.000 2.117 141 D HA -0.109 4.530 4.640 -0.000 0.000 0.198 141 D C 2.370 178.765 176.300 0.159 0.000 0.982 141 D CA 1.678 55.795 54.000 0.195 0.000 0.828 141 D CB -0.275 40.637 40.800 0.186 0.000 0.967 141 D HN 0.408 nan 8.370 nan 0.000 0.464 142 L N -0.139 121.159 121.223 0.125 0.000 2.042 142 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 142 L C 2.401 179.330 176.870 0.099 0.000 1.076 142 L CA 0.900 55.782 54.840 0.070 0.000 0.749 142 L CB -0.457 41.645 42.059 0.073 0.000 0.893 142 L HN -0.019 nan 8.230 nan 0.000 0.432 143 F N 0.761 120.742 119.950 0.051 0.000 2.126 143 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 143 F C 2.474 178.326 175.800 0.086 0.000 1.096 143 F CA 2.112 60.154 58.000 0.069 0.000 1.255 143 F CB -0.317 38.746 39.000 0.105 0.000 0.997 143 F HN -0.045 nan 8.300 nan 0.000 0.479 144 T N 1.075 115.775 114.554 0.243 0.000 2.777 144 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 144 T C 2.122 176.849 174.700 0.046 0.000 1.040 144 T CA 1.743 63.965 62.100 0.204 0.000 1.141 144 T CB -0.390 68.671 68.868 0.321 0.000 0.868 144 T HN 0.247 nan 8.240 nan 0.000 0.444 145 I N 1.073 121.656 120.570 0.021 0.000 2.226 145 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 145 I C 2.808 178.845 176.117 -0.132 0.000 1.100 145 I CA 1.267 62.535 61.300 -0.054 0.000 1.374 145 I CB -0.360 37.611 38.000 -0.050 0.000 1.057 145 I HN 0.213 nan 8.210 nan 0.000 0.413 146 Q N 1.467 121.166 119.800 -0.167 0.000 2.030 146 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 146 Q C 1.975 177.834 176.000 -0.236 0.000 0.986 146 Q CA 1.921 57.597 55.803 -0.212 0.000 0.843 146 Q CB -0.211 28.386 28.738 -0.236 0.000 0.904 146 Q HN 0.442 nan 8.270 nan 0.000 0.420 147 E N -0.759 119.259 120.200 -0.303 0.000 2.058 147 E HA -0.171 4.178 4.350 -0.000 0.000 0.194 147 E C 1.967 178.451 176.600 -0.194 0.000 0.997 147 E CA 1.847 58.090 56.400 -0.261 0.000 0.801 147 E CB -0.132 29.422 29.700 -0.243 0.000 0.746 147 E HN 0.728 nan 8.360 nan 0.000 0.450 148 T N -1.192 113.229 114.554 -0.221 0.000 2.978 148 T HA -0.037 4.313 4.350 -0.000 0.000 0.262 148 T C 1.730 176.282 174.700 -0.246 0.000 1.063 148 T CA 0.491 62.394 62.100 -0.328 0.000 1.140 148 T CB 0.165 68.707 68.868 -0.542 0.000 0.886 148 T HN -0.062 nan 8.240 nan 0.000 0.470 149 Q N 0.546 120.232 119.800 -0.189 0.000 2.384 149 Q HA 0.318 4.657 4.340 -0.000 0.000 0.207 149 Q C 1.904 177.827 176.000 -0.128 0.000 0.904 149 Q CA 0.792 56.506 55.803 -0.148 0.000 0.933 149 Q CB 0.430 29.091 28.738 -0.128 0.000 1.077 149 Q HN 0.764 nan 8.270 nan 0.000 0.522 150 G N 2.336 111.054 108.800 -0.136 0.000 2.179 150 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.260 150 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.260 150 G C 0.264 175.100 174.900 -0.107 0.000 0.977 150 G CA 0.647 45.678 45.100 -0.115 0.000 0.641 150 G HN 0.436 nan 8.290 nan 0.000 0.533 151 R N -2.126 118.299 120.500 -0.125 0.000 2.752 151 R HA 0.663 5.003 4.340 -0.000 0.000 0.277 151 R C -0.536 175.655 176.300 -0.181 0.000 1.024 151 R CA -0.874 55.150 56.100 -0.126 0.000 0.866 151 R CB 0.043 30.289 30.300 -0.089 0.000 1.278 151 R HN 0.270 nan 8.270 nan 0.000 0.473 152 L N -0.225 120.860 121.223 -0.230 0.000 3.135 152 L HA 0.411 4.751 4.340 -0.000 0.000 0.279 152 L C -0.795 175.928 176.870 -0.245 0.000 1.200 152 L CA -0.204 54.410 54.840 -0.376 0.000 1.016 152 L CB 0.687 42.232 42.059 -0.858 0.000 1.391 152 L HN 0.515 nan 8.230 nan 0.000 0.588 153 D N -0.214 120.122 120.400 -0.107 0.000 2.374 153 D HA 0.290 4.930 4.640 -0.000 0.000 0.239 153 D C 0.080 176.342 176.300 -0.065 0.000 0.991 153 D CA -0.469 53.512 54.000 -0.031 0.000 0.960 153 D CB 1.148 41.965 40.800 0.028 0.000 1.284 153 D HN -0.096 nan 8.370 nan 0.000 0.512 154 N N 0.250 118.906 118.700 -0.072 0.000 2.727 154 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 154 N C -0.773 174.674 175.510 -0.105 0.000 1.048 154 N CA 0.600 53.596 53.050 -0.089 0.000 0.714 154 N CB -1.049 37.411 38.487 -0.044 0.000 0.959 154 N HN 0.394 nan 8.380 nan 0.000 0.544 155 L N 0.220 121.338 121.223 -0.175 0.000 2.330 155 L HA 0.412 4.751 4.340 -0.000 0.000 0.271 155 L C 0.582 177.273 176.870 -0.298 0.000 1.013 155 L CA -0.739 54.007 54.840 -0.156 0.000 0.816 155 L CB 1.584 43.546 42.059 -0.162 0.000 1.287 155 L HN 0.088 nan 8.230 nan 0.000 0.435 156 H N 1.888 120.854 119.070 -0.173 0.000 2.541 156 H HA 0.410 4.966 4.556 -0.000 0.000 0.316 156 H C -1.060 174.182 175.328 -0.143 0.000 1.043 156 H CA -0.456 55.483 56.048 -0.182 0.000 1.232 156 H CB 1.964 31.724 29.762 -0.003 0.000 1.406 156 H HN 0.173 nan 8.280 nan 0.000 0.469 157 V N 2.710 122.503 119.914 -0.203 0.000 2.444 157 V HA 0.472 4.591 4.120 -0.000 0.000 0.294 157 V C 0.049 176.172 176.094 0.049 0.000 1.022 157 V CA -0.842 61.402 62.300 -0.094 0.000 0.850 157 V CB 1.455 33.156 31.823 -0.204 0.000 0.992 157 V HN 0.856 nan 8.190 nan 0.000 0.426 158 A N 6.302 129.239 122.820 0.196 0.000 2.318 158 A HA 0.943 5.263 4.320 -0.000 0.000 0.324 158 A C -0.556 177.184 177.584 0.259 0.000 1.170 158 A CA -0.578 51.617 52.037 0.265 0.000 0.810 158 A CB 1.057 20.184 19.000 0.212 0.000 1.198 158 A HN 0.823 nan 8.150 nan 0.000 0.484 159 M N 2.852 122.645 119.600 0.321 0.000 2.190 159 M HA 0.442 4.922 4.480 -0.000 0.000 0.312 159 M C -1.225 175.208 176.300 0.222 0.000 0.990 159 M CA -0.490 55.001 55.300 0.318 0.000 0.927 159 M CB 2.053 34.865 32.600 0.353 0.000 1.571 159 M HN 0.369 nan 8.290 nan 0.000 0.427 160 V N 2.467 122.460 119.914 0.132 0.000 2.604 160 V HA 0.986 5.106 4.120 -0.000 0.000 0.305 160 V C 0.442 176.585 176.094 0.082 0.000 1.043 160 V CA -0.041 62.266 62.300 0.011 0.000 0.888 160 V CB 1.224 33.017 31.823 -0.050 0.000 0.995 160 V HN 1.129 nan 8.190 nan 0.000 0.429 161 G N 3.997 112.895 108.800 0.163 0.000 2.348 161 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.199 161 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.199 161 G C -0.855 174.180 174.900 0.225 0.000 1.235 161 G CA -0.014 45.248 45.100 0.271 0.000 1.264 161 G HN 0.742 nan 8.290 nan 0.000 0.543 162 D N 1.872 122.365 120.400 0.155 0.000 2.441 162 D HA 0.503 5.143 4.640 -0.000 0.000 0.221 162 D C 1.689 178.042 176.300 0.089 0.000 1.156 162 D CA -0.304 53.782 54.000 0.143 0.000 0.896 162 D CB 0.178 41.078 40.800 0.167 0.000 1.028 162 D HN 0.385 nan 8.370 nan 0.000 0.509 163 L N 3.001 124.254 121.223 0.050 0.000 2.375 163 L HA 0.089 4.429 4.340 -0.000 0.000 0.215 163 L C 2.344 179.218 176.870 0.006 0.000 1.108 163 L CA 0.100 54.928 54.840 -0.021 0.000 0.830 163 L CB -0.089 41.908 42.059 -0.103 0.000 0.959 163 L HN 0.295 nan 8.230 nan 0.000 0.457 164 K N 0.620 121.002 120.400 -0.030 0.000 2.025 164 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 164 K C 1.655 178.218 176.600 -0.062 0.000 1.049 164 K CA 1.720 57.927 56.287 -0.133 0.000 0.933 164 K CB -0.046 32.209 32.500 -0.408 0.000 0.714 164 K HN 0.169 nan 8.250 nan 0.000 0.438 165 Y N -0.051 120.319 120.300 0.118 0.000 2.457 165 Y HA 0.272 4.822 4.550 -0.000 0.000 0.263 165 Y C 0.875 176.769 175.900 -0.010 0.000 1.164 165 Y CA -0.058 58.105 58.100 0.104 0.000 1.274 165 Y CB 0.509 39.019 38.460 0.082 0.000 1.097 165 Y HN 0.037 nan 8.280 nan 0.000 0.523 166 G N 1.405 110.199 108.800 -0.010 0.000 2.396 166 G HA2 0.164 4.124 3.960 -0.000 0.000 0.292 166 G HA3 0.164 4.124 3.960 -0.000 0.000 0.292 166 G C 0.927 175.543 174.900 -0.474 0.000 1.106 166 G CA -0.553 44.473 45.100 -0.123 0.000 1.055 166 G HN 0.502 nan 8.290 nan 0.000 0.424 167 R N 1.441 121.831 120.500 -0.183 0.000 2.120 167 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 167 R C 2.270 178.560 176.300 -0.017 0.000 1.123 167 R CA 1.789 57.832 56.100 -0.095 0.000 0.975 167 R CB -1.040 29.325 30.300 0.108 0.000 0.866 167 R HN 0.519 nan 8.270 nan 0.000 0.446 168 T N 0.409 115.000 114.554 0.061 0.000 2.684 168 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 168 T C 2.151 176.849 174.700 -0.003 0.000 1.036 168 T CA 1.641 63.799 62.100 0.097 0.000 1.148 168 T CB -0.728 68.260 68.868 0.200 0.000 0.863 168 T HN 0.278 nan 8.240 nan 0.000 0.436 169 V N -0.578 119.289 119.914 -0.080 0.000 2.871 169 V HA 0.038 4.158 4.120 -0.000 0.000 0.256 169 V C 2.256 178.309 176.094 -0.068 0.000 1.082 169 V CA 1.178 63.407 62.300 -0.119 0.000 1.105 169 V CB -1.424 30.345 31.823 -0.090 0.000 0.713 169 V HN 0.629 nan 8.190 nan 0.000 0.473 170 H N 0.967 120.006 119.070 -0.052 0.000 2.326 170 H HA -0.064 4.492 4.556 -0.001 0.000 0.301 170 H C 2.650 177.959 175.328 -0.032 0.000 1.081 170 H CA 1.475 57.481 56.048 -0.070 0.000 1.334 170 H CB -0.024 29.758 29.762 0.035 0.000 1.385 170 H HN 0.459 nan 8.280 nan 0.000 0.504 171 S N 0.737 116.519 115.700 0.137 0.000 2.368 171 S HA -0.115 4.354 4.470 -0.000 0.000 0.224 171 S C 2.083 176.713 174.600 0.051 0.000 1.029 171 S CA 0.809 59.070 58.200 0.102 0.000 0.988 171 S CB -0.201 63.070 63.200 0.119 0.000 0.838 171 S HN 0.157 nan 8.310 nan 0.000 0.462 172 L N 1.864 123.084 121.223 -0.005 0.000 2.056 172 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 172 L C 2.225 179.104 176.870 0.014 0.000 1.078 172 L CA 1.866 56.686 54.840 -0.033 0.000 0.749 172 L CB -1.448 40.492 42.059 -0.199 0.000 0.901 172 L HN 0.208 nan 8.230 nan 0.000 0.433 173 T N -0.690 113.843 114.554 -0.034 0.000 2.746 173 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 173 T C 1.809 176.468 174.700 -0.067 0.000 1.039 173 T CA 1.749 63.793 62.100 -0.094 0.000 1.142 173 T CB -0.210 68.501 68.868 -0.263 0.000 0.866 173 T HN 0.467 nan 8.240 nan 0.000 0.444 174 Q N 0.554 120.332 119.800 -0.037 0.000 2.096 174 Q HA -0.066 4.273 4.340 -0.000 0.000 0.204 174 Q C 2.679 178.719 176.000 0.067 0.000 0.982 174 Q CA 1.521 57.325 55.803 0.002 0.000 0.850 174 Q CB -0.301 28.453 28.738 0.027 0.000 0.901 174 Q HN 0.577 nan 8.270 nan 0.000 0.422 175 A N 0.551 123.438 122.820 0.111 0.000 1.898 175 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 175 A C 2.010 179.781 177.584 0.312 0.000 1.183 175 A CA 0.775 52.924 52.037 0.186 0.000 0.622 175 A CB -0.486 18.631 19.000 0.195 0.000 0.824 175 A HN 0.269 nan 8.150 nan 0.000 0.444 176 L N -0.611 120.794 121.223 0.304 0.000 2.275 176 L HA -0.125 4.214 4.340 -0.000 0.000 0.215 176 L C 2.797 179.926 176.870 0.431 0.000 1.119 176 L CA 0.760 55.836 54.840 0.393 0.000 0.790 176 L CB -0.317 41.960 42.059 0.364 0.000 0.919 176 L HN 0.430 nan 8.230 nan 0.000 0.443 177 A N -0.254 122.755 122.820 0.315 0.000 2.168 177 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 177 A C 2.126 179.785 177.584 0.125 0.000 1.152 177 A CA 0.913 53.081 52.037 0.218 0.000 0.716 177 A CB -0.207 18.841 19.000 0.080 0.000 0.794 177 A HN 0.327 nan 8.150 nan 0.000 0.465 178 K N -1.401 119.048 120.400 0.081 0.000 2.400 178 K HA 0.175 4.495 4.320 -0.000 0.000 0.194 178 K C -0.390 176.043 176.600 -0.279 0.000 1.033 178 K CA 0.093 56.311 56.287 -0.114 0.000 1.021 178 K CB 0.065 32.436 32.500 -0.215 0.000 0.808 178 K HN 0.469 nan 8.250 nan 0.000 0.505 179 F N 1.197 121.176 119.950 0.048 0.000 2.321 179 F HA 0.173 4.699 4.527 -0.001 0.000 0.318 179 F C 0.685 176.495 175.800 0.018 0.000 1.129 179 F CA -0.793 57.223 58.000 0.027 0.000 1.074 179 F CB 0.554 39.564 39.000 0.016 0.000 1.432 179 F HN -0.169 nan 8.300 nan 0.000 0.502 180 D N -0.380 120.139 120.400 0.199 0.000 2.192 180 D HA 0.364 5.003 4.640 -0.000 0.000 0.246 180 D C 0.627 176.951 176.300 0.040 0.000 1.042 180 D CA 0.299 54.352 54.000 0.089 0.000 0.847 180 D CB 1.574 42.411 40.800 0.063 0.000 1.186 180 D HN 0.756 nan 8.370 nan 0.000 0.461 181 G N 2.276 111.082 108.800 0.009 0.000 2.179 181 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 181 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 181 G C 0.259 175.084 174.900 -0.125 0.000 1.010 181 G CA -0.240 44.833 45.100 -0.045 0.000 0.736 181 G HN 0.479 nan 8.290 nan 0.000 0.513 182 N N -0.003 118.619 118.700 -0.130 0.000 2.513 182 N HA 0.526 5.266 4.740 -0.000 0.000 0.274 182 N C 0.196 175.450 175.510 -0.427 0.000 1.189 182 N CA -0.070 52.783 53.050 -0.328 0.000 0.975 182 N CB 0.875 39.142 38.487 -0.368 0.000 1.157 182 N HN 0.260 nan 8.380 nan 0.000 0.465 183 R N 1.499 121.584 120.500 -0.690 0.000 2.575 183 R HA 0.395 4.734 4.340 -0.000 0.000 0.293 183 R C -1.447 174.326 176.300 -0.878 0.000 0.983 183 R CA -0.473 55.249 56.100 -0.630 0.000 0.887 183 R CB 0.589 30.479 30.300 -0.682 0.000 1.184 183 R HN 0.408 nan 8.270 nan 0.000 0.445 184 F N 3.213 122.869 119.950 -0.490 0.000 2.492 184 F HA 0.490 5.017 4.527 -0.000 0.000 0.327 184 F C -0.427 174.881 175.800 -0.819 0.000 1.079 184 F CA -0.630 57.004 58.000 -0.609 0.000 0.967 184 F CB 1.338 39.993 39.000 -0.576 0.000 1.169 184 F HN 0.315 nan 8.300 nan 0.000 0.472 185 Y N 1.998 122.185 120.300 -0.189 0.000 2.338 185 Y HA 0.536 5.085 4.550 -0.000 0.000 0.333 185 Y C -1.144 174.719 175.900 -0.062 0.000 0.968 185 Y CA -1.448 56.602 58.100 -0.083 0.000 1.123 185 Y CB 1.055 39.501 38.460 -0.023 0.000 1.165 185 Y HN 0.277 nan 8.280 nan 0.000 0.452 186 F N 4.154 124.344 119.950 0.400 0.000 2.426 186 F HA 0.566 5.093 4.527 -0.000 0.000 0.348 186 F C -0.271 175.615 175.800 0.143 0.000 1.124 186 F CA -1.723 56.403 58.000 0.211 0.000 1.008 186 F CB 1.037 40.120 39.000 0.137 0.000 1.139 186 F HN 0.282 nan 8.300 nan 0.000 0.452 187 I N 3.754 124.433 120.570 0.182 0.000 2.428 187 I HA 0.677 4.847 4.170 -0.000 0.000 0.279 187 I C -0.312 175.667 176.117 -0.229 0.000 1.040 187 I CA -0.269 60.960 61.300 -0.118 0.000 1.171 187 I CB 0.699 38.486 38.000 -0.355 0.000 1.312 187 I HN 0.681 nan 8.210 nan 0.000 0.470 188 A N 6.857 129.736 122.820 0.099 0.000 2.572 188 A HA 0.899 5.219 4.320 -0.000 0.000 0.295 188 A C -2.848 175.005 177.584 0.448 0.000 1.072 188 A CA -1.497 50.756 52.037 0.361 0.000 0.691 188 A CB 1.357 20.475 19.000 0.197 0.000 1.291 188 A HN 0.295 nan 8.150 nan 0.000 0.404 189 P HA 0.090 nan 4.420 nan 0.000 0.269 189 P C -0.189 177.202 177.300 0.152 0.000 1.211 189 P CA 0.032 63.254 63.100 0.203 0.000 0.781 189 P CB 0.539 32.297 31.700 0.096 0.000 0.877 190 D N 1.074 121.540 120.400 0.110 0.000 2.178 190 D HA -0.119 4.520 4.640 -0.000 0.000 0.202 190 D C 1.664 178.000 176.300 0.059 0.000 0.974 190 D CA 1.356 55.405 54.000 0.082 0.000 0.841 190 D CB -0.871 39.971 40.800 0.069 0.000 0.953 190 D HN 0.400 nan 8.370 nan 0.000 0.478 191 A N 0.459 123.315 122.820 0.061 0.000 2.121 191 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 191 A C 1.706 179.315 177.584 0.043 0.000 1.154 191 A CA 0.572 52.641 52.037 0.054 0.000 0.679 191 A CB -0.358 18.685 19.000 0.071 0.000 0.795 191 A HN 0.244 nan 8.150 nan 0.000 0.458 192 L N -0.387 120.868 121.223 0.054 0.000 3.083 192 L HA 0.417 4.757 4.340 -0.000 0.000 0.286 192 L C 0.483 177.358 176.870 0.009 0.000 1.307 192 L CA -0.540 54.316 54.840 0.028 0.000 0.897 192 L CB 0.363 42.486 42.059 0.107 0.000 1.306 192 L HN 0.256 nan 8.230 nan 0.000 0.569 193 A N 0.491 123.302 122.820 -0.016 0.000 2.332 193 A HA 0.464 4.784 4.320 -0.000 0.000 0.258 193 A C 0.172 177.674 177.584 -0.136 0.000 1.087 193 A CA -0.426 51.588 52.037 -0.039 0.000 0.802 193 A CB 0.417 19.405 19.000 -0.020 0.000 1.042 193 A HN 0.350 nan 8.150 nan 0.000 0.489 194 M N 1.721 121.178 119.600 -0.238 0.000 2.261 194 M HA 0.205 4.685 4.480 -0.000 0.000 0.350 194 M C -2.169 173.901 176.300 -0.384 0.000 1.343 194 M CA -1.434 53.618 55.300 -0.413 0.000 1.003 194 M CB -0.326 31.787 32.600 -0.812 0.000 1.848 194 M HN 0.332 nan 8.290 nan 0.000 0.456 195 P HA 0.080 nan 4.420 nan 0.000 0.272 195 P C -0.297 176.746 177.300 -0.429 0.000 1.223 195 P CA -0.194 62.686 63.100 -0.365 0.000 0.784 195 P CB 0.552 32.027 31.700 -0.376 0.000 0.923 196 Q N 2.053 121.714 119.800 -0.231 0.000 2.124 196 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 196 Q C 1.821 177.713 176.000 -0.180 0.000 0.977 196 Q CA 1.940 57.635 55.803 -0.179 0.000 0.850 196 Q CB -1.181 27.519 28.738 -0.064 0.000 0.901 196 Q HN 0.642 nan 8.270 nan 0.000 0.429 197 Y N -1.724 118.465 120.300 -0.186 0.000 2.274 197 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 197 Y C 1.551 177.330 175.900 -0.202 0.000 1.145 197 Y CA 0.844 58.842 58.100 -0.169 0.000 1.203 197 Y CB -0.390 37.974 38.460 -0.159 0.000 0.984 197 Y HN 0.044 nan 8.280 nan 0.000 0.533 198 I N 0.874 120.915 120.570 -0.882 0.000 2.233 198 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 198 I C 2.456 178.264 176.117 -0.515 0.000 1.093 198 I CA 1.094 61.968 61.300 -0.709 0.000 1.380 198 I CB -1.086 36.412 38.000 -0.837 0.000 1.067 198 I HN 0.386 nan 8.210 nan 0.000 0.413 199 L N 0.457 121.338 121.223 -0.570 0.000 2.079 199 L HA -0.243 4.096 4.340 -0.000 0.000 0.210 199 L C 2.189 178.909 176.870 -0.250 0.000 1.081 199 L CA 1.332 55.810 54.840 -0.603 0.000 0.752 199 L CB -0.787 40.883 42.059 -0.649 0.000 0.896 199 L HN 0.223 nan 8.230 nan 0.000 0.433 200 D N -0.277 120.035 120.400 -0.147 0.000 2.144 200 D HA -0.210 4.430 4.640 -0.000 0.000 0.199 200 D C 2.159 178.445 176.300 -0.024 0.000 0.984 200 D CA 1.056 55.037 54.000 -0.032 0.000 0.834 200 D CB -0.158 40.635 40.800 -0.011 0.000 0.955 200 D HN 0.211 nan 8.370 nan 0.000 0.465 201 M N 0.461 120.019 119.600 -0.070 0.000 2.117 201 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 201 M C 1.926 178.207 176.300 -0.032 0.000 1.065 201 M CA 1.121 56.392 55.300 -0.048 0.000 1.114 201 M CB -0.403 32.154 32.600 -0.072 0.000 1.361 201 M HN 0.009 nan 8.290 nan 0.000 0.408 202 L N -0.045 121.139 121.223 -0.065 0.000 2.027 202 L HA -0.230 4.110 4.340 -0.000 0.000 0.206 202 L C 2.152 179.101 176.870 0.131 0.000 1.074 202 L CA 1.255 56.104 54.840 0.015 0.000 0.745 202 L CB -1.005 41.040 42.059 -0.022 0.000 0.898 202 L HN 0.213 nan 8.230 nan 0.000 0.433 203 D N 0.259 120.760 120.400 0.168 0.000 2.123 203 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 203 D C 2.105 178.464 176.300 0.098 0.000 0.992 203 D CA 1.212 55.321 54.000 0.182 0.000 0.833 203 D CB -0.106 40.815 40.800 0.201 0.000 0.954 203 D HN 0.394 nan 8.370 nan 0.000 0.455 204 E N 0.293 120.532 120.200 0.064 0.000 2.204 204 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 204 E C 1.632 178.255 176.600 0.039 0.000 0.990 204 E CA 0.796 57.221 56.400 0.042 0.000 0.821 204 E CB 0.016 29.732 29.700 0.026 0.000 0.750 204 E HN 0.227 nan 8.360 nan 0.000 0.477 205 K N -0.655 119.774 120.400 0.047 0.000 2.393 205 K HA 0.093 4.413 4.320 -0.000 0.000 0.193 205 K C 0.783 177.416 176.600 0.055 0.000 1.026 205 K CA 0.423 56.736 56.287 0.044 0.000 1.064 205 K CB 0.858 33.385 32.500 0.045 0.000 0.833 205 K HN 0.196 nan 8.250 nan 0.000 0.521 206 G N 1.838 110.679 108.800 0.068 0.000 2.182 206 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.248 206 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.248 206 G C -0.110 174.838 174.900 0.080 0.000 1.042 206 G CA -0.346 44.792 45.100 0.062 0.000 0.775 206 G HN 0.100 nan 8.290 nan 0.000 0.501 207 I N 0.904 121.553 120.570 0.131 0.000 2.365 207 I HA 0.589 4.759 4.170 -0.000 0.000 0.291 207 I C 1.016 177.260 176.117 0.212 0.000 1.004 207 I CA -0.880 60.525 61.300 0.175 0.000 1.311 207 I CB 1.050 39.197 38.000 0.245 0.000 1.401 207 I HN 0.383 nan 8.210 nan 0.000 0.491 208 A N 8.727 131.622 122.820 0.125 0.000 2.409 208 A HA 0.530 4.850 4.320 -0.000 0.000 0.267 208 A C -0.482 177.180 177.584 0.131 0.000 1.127 208 A CA -0.387 51.672 52.037 0.035 0.000 0.795 208 A CB 0.257 19.222 19.000 -0.057 0.000 1.061 208 A HN 0.798 nan 8.150 nan 0.000 0.502 209 W N 1.347 122.627 121.300 -0.033 0.000 3.107 209 W HA 0.716 5.376 4.660 -0.000 0.000 0.331 209 W C -0.797 175.678 176.519 -0.074 0.000 1.204 209 W CA -0.389 56.887 57.345 -0.115 0.000 1.184 209 W CB 0.937 30.336 29.460 -0.101 0.000 1.421 209 W HN 1.120 nan 8.180 nan 0.000 0.544 210 S N 1.063 116.840 115.700 0.127 0.000 2.596 210 S HA 0.771 5.240 4.470 -0.000 0.000 0.270 210 S C -1.555 173.177 174.600 0.220 0.000 1.155 210 S CA -1.065 57.164 58.200 0.048 0.000 0.827 210 S CB 2.124 65.336 63.200 0.020 0.000 1.130 210 S HN 0.541 nan 8.310 nan 0.000 0.467 211 L N 2.375 123.615 121.223 0.027 0.000 2.307 211 L HA 0.619 4.959 4.340 -0.000 0.000 0.284 211 L C -0.410 176.260 176.870 -0.334 0.000 1.023 211 L CA -0.629 54.254 54.840 0.070 0.000 0.810 211 L CB 1.190 43.362 42.059 0.188 0.000 1.231 211 L HN 0.706 nan 8.230 nan 0.000 0.423 212 H N 1.288 120.438 119.070 0.134 0.000 2.690 212 H HA 0.262 4.818 4.556 -0.000 0.000 0.368 212 H C -0.191 175.166 175.328 0.048 0.000 1.150 212 H CA -0.643 55.442 56.048 0.062 0.000 1.174 212 H CB 2.433 32.194 29.762 -0.002 0.000 1.684 212 H HN 0.494 nan 8.280 nan 0.000 0.538 213 S N 0.942 116.737 115.700 0.158 0.000 2.548 213 S HA 0.031 4.501 4.470 -0.000 0.000 0.215 213 S C 0.675 175.378 174.600 0.172 0.000 0.976 213 S CA 0.191 58.490 58.200 0.165 0.000 0.908 213 S CB 0.238 63.521 63.200 0.139 0.000 0.781 213 S HN 0.706 nan 8.310 nan 0.000 0.519 214 S N -0.706 115.057 115.700 0.105 0.000 2.579 214 S HA 0.545 5.014 4.470 -0.000 0.000 0.272 214 S C 0.471 175.061 174.600 -0.017 0.000 1.141 214 S CA -0.777 57.471 58.200 0.080 0.000 0.843 214 S CB 0.498 63.753 63.200 0.091 0.000 1.122 214 S HN 0.065 nan 8.310 nan 0.000 0.468 215 I N 1.153 121.710 120.570 -0.021 0.000 2.353 215 I HA -0.077 4.092 4.170 -0.000 0.000 0.248 215 I C 2.512 178.586 176.117 -0.071 0.000 1.119 215 I CA 1.085 62.347 61.300 -0.063 0.000 1.417 215 I CB -0.326 37.663 38.000 -0.018 0.000 1.078 215 I HN 0.802 nan 8.210 nan 0.000 0.421 216 E N 0.891 121.078 120.200 -0.022 0.000 2.118 216 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 216 E C 1.951 178.505 176.600 -0.078 0.000 0.992 216 E CA 1.251 57.638 56.400 -0.021 0.000 0.804 216 E CB -0.049 29.668 29.700 0.028 0.000 0.741 216 E HN 0.492 nan 8.360 nan 0.000 0.458 217 E N -0.163 119.981 120.200 -0.093 0.000 2.160 217 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 217 E C 1.855 178.278 176.600 -0.295 0.000 0.991 217 E CA 1.628 57.943 56.400 -0.141 0.000 0.810 217 E CB 0.130 29.773 29.700 -0.095 0.000 0.742 217 E HN 0.285 nan 8.360 nan 0.000 0.466 218 V N -2.671 117.006 119.914 -0.396 0.000 3.477 218 V HA 0.145 4.265 4.120 -0.000 0.000 0.297 218 V C 1.685 177.557 176.094 -0.371 0.000 1.433 218 V CA -0.062 61.895 62.300 -0.572 0.000 1.052 218 V CB 0.450 31.660 31.823 -1.022 0.000 0.895 218 V HN 0.045 nan 8.190 nan 0.000 0.438 219 M N 3.116 122.567 119.600 -0.248 0.000 2.106 219 M HA -0.062 4.418 4.480 -0.000 0.000 0.259 219 M C 2.047 178.218 176.300 -0.214 0.000 1.068 219 M CA 2.605 57.786 55.300 -0.199 0.000 1.100 219 M CB -0.775 31.729 32.600 -0.161 0.000 1.351 219 M HN 0.461 nan 8.290 nan 0.000 0.404 220 A N -1.194 121.493 122.820 -0.220 0.000 2.067 220 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 220 A C 1.890 179.351 177.584 -0.205 0.000 1.158 220 A CA 1.866 53.780 52.037 -0.205 0.000 0.661 220 A CB -0.674 18.218 19.000 -0.181 0.000 0.801 220 A HN 0.703 nan 8.150 nan 0.000 0.452 221 E N -0.565 119.494 120.200 -0.235 0.000 2.431 221 E HA 0.124 4.474 4.350 -0.000 0.000 0.200 221 E C 0.403 176.874 176.600 -0.214 0.000 0.995 221 E CA 0.230 56.462 56.400 -0.279 0.000 0.915 221 E CB 0.526 30.047 29.700 -0.299 0.000 0.930 221 E HN 0.516 nan 8.360 nan 0.000 0.496 222 V N -0.086 119.761 119.914 -0.111 0.000 2.686 222 V HA 0.097 4.216 4.120 -0.000 0.000 0.295 222 V C 0.447 176.532 176.094 -0.015 0.000 1.055 222 V CA -0.210 62.098 62.300 0.013 0.000 1.050 222 V CB 1.374 33.208 31.823 0.019 0.000 0.984 222 V HN -0.048 nan 8.190 nan 0.000 0.482 223 D N 2.669 123.086 120.400 0.030 0.000 2.277 223 D HA 0.214 4.854 4.640 -0.000 0.000 0.209 223 D C 0.312 176.611 176.300 -0.001 0.000 0.970 223 D CA 1.097 55.095 54.000 -0.004 0.000 0.874 223 D CB 0.645 41.442 40.800 -0.005 0.000 0.982 223 D HN 0.430 nan 8.370 nan 0.000 0.504 224 I N 1.724 122.312 120.570 0.030 0.000 2.512 224 I HA 0.180 4.349 4.170 -0.000 0.000 0.287 224 I C -0.900 175.279 176.117 0.104 0.000 1.069 224 I CA -0.821 60.516 61.300 0.063 0.000 1.056 224 I CB 2.353 40.394 38.000 0.068 0.000 1.229 224 I HN -0.171 nan 8.210 nan 0.000 0.429 225 L N 8.379 129.669 121.223 0.112 0.000 2.297 225 L HA 0.376 4.715 4.340 -0.000 0.000 0.277 225 L C -1.236 175.736 176.870 0.170 0.000 1.040 225 L CA -0.369 54.543 54.840 0.119 0.000 0.867 225 L CB 0.517 42.614 42.059 0.064 0.000 1.244 225 L HN 0.401 nan 8.230 nan 0.000 0.433 226 Y N 5.996 126.336 120.300 0.068 0.000 2.535 226 Y HA 0.458 5.008 4.550 -0.001 0.000 0.349 226 Y C -0.142 175.753 175.900 -0.007 0.000 0.992 226 Y CA -0.600 57.531 58.100 0.051 0.000 1.248 226 Y CB 0.486 38.986 38.460 0.067 0.000 1.124 226 Y HN 0.474 nan 8.280 nan 0.000 0.520 227 M N 4.429 123.913 119.600 -0.194 0.000 2.274 227 M HA 0.342 4.822 4.480 -0.000 0.000 0.344 227 M C 0.172 176.073 176.300 -0.666 0.000 1.161 227 M CA -0.170 54.975 55.300 -0.258 0.000 1.126 227 M CB 1.117 33.634 32.600 -0.139 0.000 1.522 227 M HN 0.659 nan 8.290 nan 0.000 0.461 228 T N -0.373 113.922 114.554 -0.431 0.000 2.896 228 T HA 0.665 5.014 4.350 -0.000 0.000 0.297 228 T C -0.569 174.057 174.700 -0.123 0.000 1.108 228 T CA -1.133 60.720 62.100 -0.411 0.000 1.004 228 T CB 2.553 71.368 68.868 -0.088 0.000 1.159 228 T HN 0.748 nan 8.240 nan 0.000 0.499 229 R N 1.113 121.625 120.500 0.020 0.000 2.404 229 R HA 0.598 4.938 4.340 -0.000 0.000 0.291 229 R C -0.647 175.711 176.300 0.096 0.000 1.025 229 R CA -0.666 55.510 56.100 0.126 0.000 0.991 229 R CB 0.850 31.249 30.300 0.165 0.000 1.053 229 R HN 0.599 nan 8.270 nan 0.000 0.479 230 V N 5.074 125.040 119.914 0.087 0.000 2.529 230 V HA -0.023 4.097 4.120 -0.000 0.000 0.292 230 V C 0.312 176.447 176.094 0.069 0.000 1.028 230 V CA 0.132 62.484 62.300 0.087 0.000 1.074 230 V CB 1.270 33.132 31.823 0.065 0.000 0.958 230 V HN 0.752 nan 8.190 nan 0.000 0.481 231 Q N 5.430 125.282 119.800 0.087 0.000 3.004 231 Q HA 0.083 4.423 4.340 -0.000 0.000 0.256 231 Q C 1.172 177.148 176.000 -0.039 0.000 1.387 231 Q CA -0.225 55.599 55.803 0.036 0.000 0.962 231 Q CB 0.094 28.870 28.738 0.065 0.000 1.676 231 Q HN 0.581 nan 8.270 nan 0.000 0.568 232 K N 1.353 121.733 120.400 -0.033 0.000 2.074 232 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 232 K C 1.517 178.075 176.600 -0.069 0.000 1.048 232 K CA 1.327 57.571 56.287 -0.072 0.000 0.926 232 K CB -0.005 32.429 32.500 -0.110 0.000 0.713 232 K HN 0.559 nan 8.250 nan 0.000 0.444 233 E N 1.035 121.201 120.200 -0.056 0.000 2.472 233 E HA -0.148 4.202 4.350 -0.000 0.000 0.200 233 E C 1.255 177.809 176.600 -0.077 0.000 1.046 233 E CA 0.715 57.090 56.400 -0.042 0.000 0.871 233 E CB 0.038 29.726 29.700 -0.021 0.000 0.806 233 E HN 0.189 nan 8.360 nan 0.000 0.533 234 R N 0.449 120.843 120.500 -0.177 0.000 2.254 234 R HA 0.329 4.668 4.340 -0.000 0.000 0.193 234 R C 1.150 177.154 176.300 -0.495 0.000 0.929 234 R CA -0.074 55.821 56.100 -0.342 0.000 1.038 234 R CB 0.174 30.149 30.300 -0.541 0.000 1.009 234 R HN 0.169 nan 8.270 nan 0.000 0.512 235 L N 1.778 122.802 121.223 -0.332 0.000 2.452 235 L HA 0.115 4.454 4.340 -0.000 0.000 0.267 235 L C 0.343 177.228 176.870 0.026 0.000 1.188 235 L CA -0.329 54.421 54.840 -0.150 0.000 0.821 235 L CB 0.280 42.410 42.059 0.118 0.000 1.102 235 L HN -0.043 nan 8.230 nan 0.000 0.470 236 D N 1.464 121.878 120.400 0.023 0.000 2.304 236 D HA 0.143 4.783 4.640 -0.000 0.000 0.247 236 D C -1.756 174.359 176.300 -0.307 0.000 1.089 236 D CA -1.368 52.586 54.000 -0.077 0.000 0.910 236 D CB 1.499 42.281 40.800 -0.031 0.000 1.199 236 D HN 0.195 nan 8.370 nan 0.000 0.426 237 P HA -0.159 nan 4.420 nan 0.000 0.219 237 P C 1.024 177.916 177.300 -0.681 0.000 1.146 237 P CA 1.041 63.194 63.100 -1.578 0.000 0.808 237 P CB 0.021 31.135 31.700 -0.977 0.000 0.779 238 S N -0.646 114.871 115.700 -0.304 0.000 2.442 238 S HA -0.143 4.327 4.470 -0.000 0.000 0.236 238 S C 1.505 176.086 174.600 -0.032 0.000 1.007 238 S CA 1.023 59.150 58.200 -0.122 0.000 0.965 238 S CB -0.939 62.223 63.200 -0.064 0.000 0.773 238 S HN 0.286 nan 8.310 nan 0.000 0.504 239 E N -0.536 119.668 120.200 0.006 0.000 2.474 239 E HA 0.143 4.493 4.350 -0.000 0.000 0.195 239 E C 0.539 177.275 176.600 0.227 0.000 1.039 239 E CA -0.248 56.224 56.400 0.119 0.000 0.881 239 E CB -0.074 29.724 29.700 0.164 0.000 0.970 239 E HN 0.454 nan 8.360 nan 0.000 0.486 240 Y N 1.018 121.333 120.300 0.024 0.000 2.365 240 Y HA -0.197 4.353 4.550 -0.001 0.000 0.287 240 Y C 2.352 178.260 175.900 0.013 0.000 1.162 240 Y CA 0.729 58.837 58.100 0.014 0.000 1.260 240 Y CB -0.824 37.640 38.460 0.007 0.000 0.976 240 Y HN 0.126 nan 8.280 nan 0.000 0.548 241 A N 0.026 122.942 122.820 0.160 0.000 2.070 241 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 241 A C 1.905 179.524 177.584 0.057 0.000 1.159 241 A CA 1.337 53.425 52.037 0.085 0.000 0.656 241 A CB -0.530 18.506 19.000 0.060 0.000 0.800 241 A HN 0.441 nan 8.150 nan 0.000 0.453 242 N N 0.050 118.796 118.700 0.076 0.000 2.383 242 N HA 0.026 4.765 4.740 -0.000 0.000 0.192 242 N C 1.304 176.835 175.510 0.034 0.000 1.141 242 N CA 0.447 53.528 53.050 0.051 0.000 0.851 242 N CB 0.320 38.858 38.487 0.085 0.000 0.976 242 N HN 0.286 nan 8.380 nan 0.000 0.465 243 V N 0.924 120.850 119.914 0.020 0.000 2.255 243 V HA -0.202 3.917 4.120 -0.000 0.000 0.247 243 V C 1.242 177.321 176.094 -0.024 0.000 1.051 243 V CA 1.432 63.718 62.300 -0.023 0.000 1.018 243 V CB -0.236 31.535 31.823 -0.087 0.000 0.641 243 V HN 0.221 nan 8.190 nan 0.000 0.445 244 K N 1.062 121.445 120.400 -0.027 0.000 2.382 244 K HA 0.344 4.664 4.320 -0.000 0.000 0.275 244 K C 0.060 176.633 176.600 -0.045 0.000 1.009 244 K CA 0.496 56.764 56.287 -0.032 0.000 0.970 244 K CB 0.664 33.144 32.500 -0.033 0.000 0.934 244 K HN 0.335 nan 8.250 nan 0.000 0.479 245 A N 3.831 126.631 122.820 -0.033 0.000 2.548 245 A HA -0.023 4.297 4.320 -0.000 0.000 0.247 245 A C 0.866 178.363 177.584 -0.144 0.000 1.067 245 A CA 0.205 52.218 52.037 -0.039 0.000 0.757 245 A CB 0.066 19.076 19.000 0.016 0.000 0.996 245 A HN 0.976 nan 8.150 nan 0.000 0.504 246 Q N 0.977 120.572 119.800 -0.341 0.000 2.269 246 Q HA 0.065 4.405 4.340 -0.000 0.000 0.201 246 Q C -0.963 174.624 176.000 -0.690 0.000 0.946 246 Q CA 0.820 56.228 55.803 -0.658 0.000 0.877 246 Q CB 0.098 28.182 28.738 -1.091 0.000 0.963 246 Q HN 0.781 nan 8.270 nan 0.000 0.472 247 F N 0.075 120.051 119.950 0.043 0.000 2.460 247 F HA 0.425 4.951 4.527 -0.000 0.000 0.341 247 F C -0.725 175.096 175.800 0.035 0.000 1.130 247 F CA -1.149 56.876 58.000 0.042 0.000 0.962 247 F CB 1.293 40.324 39.000 0.051 0.000 1.171 247 F HN -0.384 nan 8.300 nan 0.000 0.436 248 V N 4.800 124.810 119.914 0.160 0.000 2.370 248 V HA 0.356 4.476 4.120 -0.000 0.000 0.283 248 V C -0.397 175.759 176.094 0.102 0.000 1.023 248 V CA -0.698 61.665 62.300 0.105 0.000 0.857 248 V CB 1.687 33.546 31.823 0.059 0.000 0.985 248 V HN 0.622 nan 8.190 nan 0.000 0.443 249 L N 7.216 128.493 121.223 0.090 0.000 2.305 249 L HA 0.575 4.915 4.340 -0.000 0.000 0.281 249 L C 0.132 177.044 176.870 0.070 0.000 1.085 249 L CA 0.510 55.398 54.840 0.079 0.000 0.813 249 L CB 0.547 42.652 42.059 0.076 0.000 1.157 249 L HN 0.595 nan 8.230 nan 0.000 0.436 250 R N 3.215 123.757 120.500 0.070 0.000 2.854 250 R HA 0.594 4.933 4.340 -0.000 0.000 0.271 250 R C 0.665 177.011 176.300 0.076 0.000 0.994 250 R CA -0.267 55.873 56.100 0.066 0.000 0.945 250 R CB 1.682 32.012 30.300 0.050 0.000 1.194 250 R HN 0.786 nan 8.270 nan 0.000 0.476 251 A N 0.808 123.676 122.820 0.080 0.000 1.978 251 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 251 A C 1.959 179.595 177.584 0.086 0.000 1.170 251 A CA 2.222 54.316 52.037 0.094 0.000 0.636 251 A CB -0.573 18.482 19.000 0.091 0.000 0.810 251 A HN 0.803 nan 8.150 nan 0.000 0.448 252 S N 0.251 115.984 115.700 0.055 0.000 2.419 252 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 252 S C 1.022 175.649 174.600 0.044 0.000 1.016 252 S CA 1.320 59.534 58.200 0.023 0.000 0.974 252 S CB -0.470 62.717 63.200 -0.022 0.000 0.786 252 S HN 0.547 nan 8.310 nan 0.000 0.492 253 D N 1.505 121.957 120.400 0.086 0.000 2.371 253 D HA 0.110 4.750 4.640 -0.000 0.000 0.221 253 D C 1.329 177.753 176.300 0.206 0.000 0.986 253 D CA 0.475 54.562 54.000 0.145 0.000 0.899 253 D CB -0.147 40.706 40.800 0.088 0.000 0.902 253 D HN 0.468 nan 8.370 nan 0.000 0.530 254 L N 1.089 122.412 121.223 0.166 0.000 2.592 254 L HA 0.023 4.363 4.340 -0.000 0.000 0.227 254 L C 2.182 179.086 176.870 0.056 0.000 1.127 254 L CA -0.093 54.770 54.840 0.039 0.000 0.884 254 L CB -0.332 41.735 42.059 0.014 0.000 1.065 254 L HN 0.114 nan 8.230 nan 0.000 0.457 255 H N 1.027 120.089 119.070 -0.013 0.000 2.390 255 H HA -0.169 4.386 4.556 -0.000 0.000 0.298 255 H C 1.064 176.384 175.328 -0.015 0.000 1.106 255 H CA 1.807 57.855 56.048 0.001 0.000 1.297 255 H CB -0.716 29.047 29.762 0.001 0.000 1.375 255 H HN 0.485 nan 8.280 nan 0.000 0.509 256 N N 1.143 119.395 118.700 -0.748 0.000 2.273 256 N HA 0.275 5.015 4.740 -0.000 0.000 0.231 256 N C 0.044 175.373 175.510 -0.302 0.000 1.134 256 N CA 0.197 52.958 53.050 -0.482 0.000 0.856 256 N CB 0.024 38.180 38.487 -0.551 0.000 1.068 256 N HN 0.498 nan 8.380 nan 0.000 0.510 257 A N 0.975 123.640 122.820 -0.258 0.000 2.386 257 A HA 0.253 4.572 4.320 -0.000 0.000 0.248 257 A C 0.452 177.950 177.584 -0.144 0.000 1.082 257 A CA -0.442 51.444 52.037 -0.252 0.000 0.789 257 A CB 0.543 19.256 19.000 -0.477 0.000 1.025 257 A HN 0.310 nan 8.150 nan 0.000 0.490 258 K N 0.933 121.260 120.400 -0.121 0.000 2.319 258 K HA 0.282 4.602 4.320 -0.000 0.000 0.265 258 K C 1.211 177.837 176.600 0.042 0.000 1.000 258 K CA 0.329 56.583 56.287 -0.055 0.000 0.943 258 K CB 0.563 33.022 32.500 -0.068 0.000 0.950 258 K HN 0.700 nan 8.250 nan 0.000 0.485 259 A N 2.358 125.204 122.820 0.044 0.000 2.015 259 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 259 A C 1.588 179.199 177.584 0.045 0.000 1.163 259 A CA 1.558 53.639 52.037 0.073 0.000 0.646 259 A CB -0.533 18.470 19.000 0.006 0.000 0.806 259 A HN 0.908 nan 8.150 nan 0.000 0.448 260 N N -1.024 117.677 118.700 0.002 0.000 2.412 260 N HA 0.009 4.749 4.740 -0.000 0.000 0.184 260 N C 0.810 176.302 175.510 -0.030 0.000 1.101 260 N CA 0.002 53.023 53.050 -0.049 0.000 0.881 260 N CB -0.228 38.217 38.487 -0.071 0.000 0.969 260 N HN 0.404 nan 8.380 nan 0.000 0.459 261 M N 1.813 121.438 119.600 0.041 0.000 2.249 261 M HA 0.076 4.555 4.480 -0.000 0.000 0.340 261 M C -0.710 175.643 176.300 0.089 0.000 1.166 261 M CA 0.621 55.933 55.300 0.020 0.000 1.115 261 M CB 0.506 33.067 32.600 -0.066 0.000 1.606 261 M HN -0.089 nan 8.290 nan 0.000 0.448 262 K N 3.843 124.259 120.400 0.027 0.000 2.371 262 K HA 0.532 4.852 4.320 -0.000 0.000 0.251 262 K C -1.480 175.195 176.600 0.125 0.000 0.934 262 K CA -0.713 55.608 56.287 0.058 0.000 0.798 262 K CB 2.187 34.633 32.500 -0.090 0.000 1.204 262 K HN 0.555 nan 8.250 nan 0.000 0.427 263 V N 4.284 124.319 119.914 0.201 0.000 2.364 263 V HA 0.386 4.506 4.120 -0.000 0.000 0.272 263 V C 0.177 176.451 176.094 0.299 0.000 1.036 263 V CA -0.675 61.761 62.300 0.226 0.000 0.880 263 V CB 0.741 32.731 31.823 0.279 0.000 0.991 263 V HN 0.480 nan 8.190 nan 0.000 0.460 264 L N 4.551 125.903 121.223 0.215 0.000 2.322 264 L HA 0.734 5.074 4.340 -0.000 0.000 0.269 264 L C -0.570 176.265 176.870 -0.057 0.000 1.012 264 L CA -0.756 54.184 54.840 0.167 0.000 0.815 264 L CB 1.941 44.111 42.059 0.184 0.000 1.295 264 L HN 0.599 nan 8.230 nan 0.000 0.438 265 H N 2.403 121.332 119.070 -0.234 0.000 3.154 265 H HA 0.183 4.739 4.556 -0.000 0.000 0.330 265 H C -2.490 172.677 175.328 -0.268 0.000 1.033 265 H CA -1.307 54.509 56.048 -0.385 0.000 1.393 265 H CB 2.824 32.376 29.762 -0.350 0.000 1.951 265 H HN 0.223 nan 8.280 nan 0.000 0.466 266 P HA -0.025 nan 4.420 nan 0.000 0.222 266 P C 0.019 177.424 177.300 0.175 0.000 1.147 266 P CA 0.488 63.650 63.100 0.104 0.000 0.790 266 P CB 1.044 32.810 31.700 0.110 0.000 0.780 267 L N -2.614 118.782 121.223 0.288 0.000 0.585 267 L HA -0.103 4.237 4.340 -0.000 0.000 0.356 267 L C -2.194 174.727 176.870 0.086 0.000 0.973 267 L CA -0.796 54.036 54.840 -0.014 0.000 1.223 267 L CB -1.933 40.091 42.059 -0.057 0.000 0.012 267 L HN 0.062 nan 8.230 nan 0.000 0.091 268 P HA 0.270 nan 4.420 nan 0.000 0.274 268 P C -1.304 175.875 177.300 -0.202 0.000 1.246 268 P CA -0.460 62.594 63.100 -0.076 0.000 0.795 268 P CB 0.764 32.457 31.700 -0.012 0.000 1.006 269 R N 0.280 120.555 120.500 -0.375 0.000 2.598 269 R HA 0.567 4.907 4.340 -0.000 0.000 0.279 269 R C 0.001 176.230 176.300 -0.119 0.000 0.984 269 R CA -0.923 54.962 56.100 -0.358 0.000 0.999 269 R CB 0.716 30.679 30.300 -0.562 0.000 1.114 269 R HN 0.145 nan 8.270 nan 0.000 0.493 270 V N 0.228 120.119 119.914 -0.038 0.000 3.654 270 V HA -0.007 4.113 4.120 -0.000 0.000 0.204 270 V C 0.687 176.772 176.094 -0.016 0.000 1.135 270 V CA 0.961 63.251 62.300 -0.017 0.000 1.368 270 V CB 0.179 32.003 31.823 0.003 0.000 1.519 270 V HN 1.038 nan 8.190 nan 0.000 0.496 271 D N -0.292 120.109 120.400 0.002 0.000 2.474 271 D HA -0.052 4.587 4.640 -0.000 0.000 0.213 271 D C 1.542 177.853 176.300 0.018 0.000 1.120 271 D CA 0.423 54.425 54.000 0.005 0.000 0.836 271 D CB -0.320 40.483 40.800 0.005 0.000 1.019 271 D HN 0.587 nan 8.370 nan 0.000 0.507 272 E N 1.371 121.594 120.200 0.038 0.000 2.268 272 E HA -0.079 4.270 4.350 -0.000 0.000 0.195 272 E C 0.528 177.158 176.600 0.050 0.000 0.995 272 E CA 0.418 56.860 56.400 0.070 0.000 0.836 272 E CB 0.196 29.966 29.700 0.116 0.000 0.763 272 E HN 0.355 nan 8.360 nan 0.000 0.491 273 I N 1.652 122.218 120.570 -0.006 0.000 2.439 273 I HA 0.348 4.517 4.170 -0.000 0.000 0.283 273 I C -0.073 176.031 176.117 -0.021 0.000 1.023 273 I CA -0.989 60.289 61.300 -0.037 0.000 1.100 273 I CB 1.764 39.657 38.000 -0.179 0.000 1.238 273 I HN -0.029 nan 8.210 nan 0.000 0.445 274 A N 3.710 126.545 122.820 0.023 0.000 2.466 274 A HA 0.254 4.573 4.320 -0.000 0.000 0.238 274 A C 1.442 179.060 177.584 0.056 0.000 1.074 274 A CA 0.230 52.288 52.037 0.036 0.000 0.774 274 A CB 0.185 19.212 19.000 0.045 0.000 1.015 274 A HN 0.863 nan 8.150 nan 0.000 0.498 275 T N -1.169 113.421 114.554 0.060 0.000 3.035 275 T HA -0.115 4.234 4.350 -0.000 0.000 0.268 275 T C 0.934 175.697 174.700 0.105 0.000 1.109 275 T CA 1.269 63.425 62.100 0.093 0.000 1.119 275 T CB -0.462 68.455 68.868 0.082 0.000 0.900 275 T HN 0.786 nan 8.240 nan 0.000 0.503 276 D N 1.715 122.165 120.400 0.085 0.000 2.309 276 D HA -0.080 4.560 4.640 -0.000 0.000 0.212 276 D C 1.798 178.164 176.300 0.109 0.000 0.968 276 D CA 0.354 54.405 54.000 0.084 0.000 0.882 276 D CB -0.823 40.016 40.800 0.066 0.000 0.918 276 D HN 0.414 nan 8.370 nan 0.000 0.503 277 V N 1.064 121.060 119.914 0.137 0.000 2.515 277 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 277 V C 1.735 177.946 176.094 0.196 0.000 1.058 277 V CA 1.834 64.241 62.300 0.178 0.000 1.064 277 V CB -0.545 31.407 31.823 0.215 0.000 0.675 277 V HN 0.073 nan 8.190 nan 0.000 0.461 278 D N 0.366 120.895 120.400 0.214 0.000 2.158 278 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 278 D C 2.007 178.367 176.300 0.100 0.000 0.995 278 D CA 1.065 55.179 54.000 0.191 0.000 0.846 278 D CB -0.210 40.738 40.800 0.247 0.000 0.941 278 D HN 0.308 nan 8.370 nan 0.000 0.456 279 K N 0.466 120.922 120.400 0.094 0.000 2.459 279 K HA 0.057 4.376 4.320 -0.000 0.000 0.193 279 K C 0.745 177.380 176.600 0.058 0.000 1.030 279 K CA 0.071 56.396 56.287 0.064 0.000 1.026 279 K CB -0.726 31.808 32.500 0.055 0.000 0.809 279 K HN 0.346 nan 8.250 nan 0.000 0.504 280 T N -0.363 114.238 114.554 0.079 0.000 2.860 280 T HA 0.163 4.513 4.350 -0.000 0.000 0.299 280 T C -1.648 173.072 174.700 0.033 0.000 1.045 280 T CA -1.380 60.763 62.100 0.071 0.000 1.071 280 T CB 1.208 70.165 68.868 0.148 0.000 0.985 280 T HN -0.125 nan 8.240 nan 0.000 0.537 281 P HA -0.042 nan 4.420 nan 0.000 0.230 281 P C 1.084 178.323 177.300 -0.101 0.000 1.158 281 P CA 0.924 63.976 63.100 -0.081 0.000 0.769 281 P CB -0.077 31.519 31.700 -0.174 0.000 0.807 282 H N 0.038 119.158 119.070 0.083 0.000 2.502 282 H HA 0.216 4.772 4.556 -0.000 0.000 0.283 282 H C 0.954 176.355 175.328 0.122 0.000 1.015 282 H CA 0.297 56.390 56.048 0.074 0.000 1.298 282 H CB -0.363 29.434 29.762 0.058 0.000 1.411 282 H HN 0.084 nan 8.280 nan 0.000 0.556 283 A N 0.802 123.732 122.820 0.183 0.000 2.492 283 A HA 0.004 4.324 4.320 -0.000 0.000 0.254 283 A C 0.261 177.835 177.584 -0.017 0.000 1.091 283 A CA 0.020 52.033 52.037 -0.040 0.000 0.768 283 A CB -0.208 18.658 19.000 -0.223 0.000 1.028 283 A HN 0.688 nan 8.150 nan 0.000 0.498 284 W N 3.753 124.814 121.300 -0.398 0.000 1.737 284 W HA 0.098 4.758 4.660 -0.000 0.000 0.262 284 W C -0.062 176.326 176.519 -0.219 0.000 0.852 284 W CA -0.054 57.151 57.345 -0.233 0.000 1.462 284 W CB 0.236 29.662 29.460 -0.056 0.000 1.005 284 W HN 1.067 nan 8.180 nan 0.000 0.472 285 Y N -1.703 118.534 120.300 -0.106 0.000 2.314 285 Y HA -0.034 4.516 4.550 -0.000 0.000 0.293 285 Y C 1.713 177.434 175.900 -0.299 0.000 1.129 285 Y CA 0.977 58.934 58.100 -0.239 0.000 1.201 285 Y CB -1.489 36.747 38.460 -0.374 0.000 0.999 285 Y HN -0.226 nan 8.280 nan 0.000 0.541 286 F N 0.607 120.469 119.950 -0.146 0.000 2.335 286 F HA -0.025 4.502 4.527 -0.001 0.000 0.296 286 F C 2.182 177.853 175.800 -0.214 0.000 1.091 286 F CA 0.542 58.466 58.000 -0.126 0.000 1.399 286 F CB -0.878 38.040 39.000 -0.136 0.000 1.067 286 F HN 0.004 nan 8.300 nan 0.000 0.520 287 Q N 0.263 119.889 119.800 -0.290 0.000 2.084 287 Q HA -0.235 4.104 4.340 -0.000 0.000 0.202 287 Q C 2.272 178.188 176.000 -0.141 0.000 0.978 287 Q CA 1.749 57.292 55.803 -0.434 0.000 0.844 287 Q CB -0.497 27.409 28.738 -1.387 0.000 0.898 287 Q HN 0.526 nan 8.270 nan 0.000 0.426 288 Q N -0.055 119.722 119.800 -0.040 0.000 2.084 288 Q HA -0.186 4.153 4.340 -0.000 0.000 0.202 288 Q C 1.918 177.983 176.000 0.108 0.000 0.978 288 Q CA 1.519 57.410 55.803 0.148 0.000 0.844 288 Q CB -0.224 28.630 28.738 0.194 0.000 0.898 288 Q HN 0.406 nan 8.270 nan 0.000 0.426 289 A N 0.547 123.415 122.820 0.080 0.000 1.933 289 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 289 A C 2.277 179.869 177.584 0.012 0.000 1.175 289 A CA 1.523 53.600 52.037 0.067 0.000 0.628 289 A CB -1.235 17.835 19.000 0.117 0.000 0.814 289 A HN 0.622 nan 8.150 nan 0.000 0.444 290 G N -0.156 108.649 108.800 0.007 0.000 2.432 290 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 290 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 290 G C 1.323 176.160 174.900 -0.105 0.000 1.135 290 G CA 1.013 46.084 45.100 -0.047 0.000 0.767 290 G HN 0.725 nan 8.290 nan 0.000 0.550 291 N N 0.483 119.215 118.700 0.053 0.000 2.520 291 N HA -0.020 4.720 4.740 -0.000 0.000 0.185 291 N C 2.247 177.696 175.510 -0.101 0.000 1.068 291 N CA 0.295 53.420 53.050 0.124 0.000 0.911 291 N CB -0.046 38.685 38.487 0.407 0.000 0.961 291 N HN 0.339 nan 8.380 nan 0.000 0.446 292 G N 1.305 110.026 108.800 -0.132 0.000 2.448 292 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 292 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 292 G C 1.385 176.088 174.900 -0.329 0.000 1.127 292 G CA 0.303 45.287 45.100 -0.193 0.000 0.766 292 G HN 0.157 nan 8.290 nan 0.000 0.552 293 I N 0.623 120.909 120.570 -0.474 0.000 2.179 293 I HA -0.079 4.091 4.170 -0.000 0.000 0.242 293 I C 2.476 178.238 176.117 -0.591 0.000 1.088 293 I CA 0.957 61.904 61.300 -0.588 0.000 1.357 293 I CB -1.263 36.256 38.000 -0.802 0.000 1.051 293 I HN 0.111 nan 8.210 nan 0.000 0.409 294 F N 1.158 120.970 119.950 -0.232 0.000 2.206 294 F HA 0.002 4.529 4.527 -0.000 0.000 0.298 294 F C 2.620 178.195 175.800 -0.375 0.000 1.090 294 F CA 0.919 58.720 58.000 -0.332 0.000 1.323 294 F CB -1.437 37.248 39.000 -0.526 0.000 1.028 294 F HN -0.002 nan 8.300 nan 0.000 0.492 295 A N 0.394 123.041 122.820 -0.288 0.000 1.897 295 A HA -0.122 4.197 4.320 -0.000 0.000 0.215 295 A C 2.322 179.809 177.584 -0.162 0.000 1.181 295 A CA 1.270 53.181 52.037 -0.211 0.000 0.620 295 A CB -0.601 18.304 19.000 -0.159 0.000 0.821 295 A HN 0.282 nan 8.150 nan 0.000 0.443 296 R N -0.599 119.751 120.500 -0.249 0.000 2.092 296 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 296 R C 2.464 178.696 176.300 -0.113 0.000 1.119 296 R CA 1.394 57.310 56.100 -0.306 0.000 0.970 296 R CB -0.298 29.571 30.300 -0.717 0.000 0.864 296 R HN 0.649 nan 8.270 nan 0.000 0.440 297 Q N 0.099 119.847 119.800 -0.087 0.000 2.096 297 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 297 Q C 2.223 178.238 176.000 0.025 0.000 0.982 297 Q CA 1.721 57.520 55.803 -0.006 0.000 0.850 297 Q CB -0.165 28.580 28.738 0.012 0.000 0.901 297 Q HN 0.378 nan 8.270 nan 0.000 0.422 298 A N 0.779 123.604 122.820 0.008 0.000 1.877 298 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 298 A C 2.032 179.650 177.584 0.056 0.000 1.186 298 A CA 1.225 53.282 52.037 0.033 0.000 0.620 298 A CB -0.637 18.377 19.000 0.022 0.000 0.822 298 A HN 0.350 nan 8.150 nan 0.000 0.443 299 L N -0.287 120.969 121.223 0.056 0.000 2.083 299 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 299 L C 2.244 179.185 176.870 0.118 0.000 1.083 299 L CA 1.564 56.460 54.840 0.094 0.000 0.752 299 L CB -0.436 41.690 42.059 0.112 0.000 0.899 299 L HN 0.397 nan 8.230 nan 0.000 0.433 300 L N -0.787 120.515 121.223 0.131 0.000 2.056 300 L HA -0.149 4.190 4.340 -0.000 0.000 0.207 300 L C 2.669 179.601 176.870 0.103 0.000 1.078 300 L CA 1.103 56.024 54.840 0.135 0.000 0.749 300 L CB -0.914 41.232 42.059 0.145 0.000 0.901 300 L HN 0.355 nan 8.230 nan 0.000 0.433 301 A N 0.091 122.964 122.820 0.088 0.000 1.933 301 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 301 A C 2.235 179.878 177.584 0.098 0.000 1.175 301 A CA 1.480 53.566 52.037 0.082 0.000 0.628 301 A CB -0.629 18.410 19.000 0.065 0.000 0.814 301 A HN 0.367 nan 8.150 nan 0.000 0.444 302 L N -0.883 120.400 121.223 0.100 0.000 2.109 302 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 302 L C 2.405 179.370 176.870 0.158 0.000 1.086 302 L CA 0.648 55.557 54.840 0.116 0.000 0.760 302 L CB -0.326 41.793 42.059 0.099 0.000 0.910 302 L HN 0.223 nan 8.230 nan 0.000 0.437 303 V N -0.235 119.754 119.914 0.125 0.000 2.548 303 V HA -0.184 3.936 4.120 -0.000 0.000 0.249 303 V C 2.010 178.173 176.094 0.114 0.000 1.055 303 V CA 1.381 63.734 62.300 0.088 0.000 1.065 303 V CB -0.065 31.786 31.823 0.046 0.000 0.681 303 V HN 0.357 nan 8.190 nan 0.000 0.462 304 L N -1.039 120.279 121.223 0.158 0.000 2.590 304 L HA 0.239 4.578 4.340 -0.000 0.000 0.227 304 L C 0.755 177.801 176.870 0.294 0.000 1.099 304 L CA 0.301 55.251 54.840 0.184 0.000 0.872 304 L CB 0.092 42.216 42.059 0.108 0.000 1.088 304 L HN 0.287 nan 8.230 nan 0.000 0.479 305 N N 0.180 119.028 118.700 0.247 0.000 2.392 305 N HA 0.202 4.942 4.740 -0.000 0.000 0.283 305 N C 0.432 175.905 175.510 -0.062 0.000 1.003 305 N CA -0.279 52.835 53.050 0.106 0.000 0.892 305 N CB 2.091 40.611 38.487 0.055 0.000 1.193 305 N HN 0.038 nan 8.380 nan 0.000 0.487 306 R N 0.905 121.156 120.500 -0.414 0.000 2.066 306 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 306 R C 0.166 176.283 176.300 -0.305 0.000 1.131 306 R CA 1.375 57.011 56.100 -0.773 0.000 0.955 306 R CB -0.076 29.735 30.300 -0.815 0.000 0.851 306 R HN 0.701 nan 8.270 nan 0.000 0.432 307 D N -0.188 120.106 120.400 -0.176 0.000 2.384 307 D HA 0.049 4.689 4.640 -0.000 0.000 0.244 307 D C 0.427 176.702 176.300 -0.043 0.000 1.251 307 D CA -0.115 53.832 54.000 -0.089 0.000 0.961 307 D CB 0.561 41.325 40.800 -0.060 0.000 1.116 307 D HN 0.001 nan 8.370 nan 0.000 0.484 308 L N 0.000 121.212 121.223 -0.018 0.000 2.949 308 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 308 L CA 0.000 54.843 54.840 0.005 0.000 0.813 308 L CB 0.000 42.066 42.059 0.011 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502