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 3fvx_1_A DATA FIRST_RESID 4 DATA SEQUENCE QLQARRLDGI DYNPWVEFVK LASEHDVVNL GQGFPDFPPP DFAVEAFQHA DATA SEQUENCE VSGDFMLNQY TKTFGYPPLT KILASFFGEL LGQEIDPLRN VLVTVGGYGA DATA SEQUENCE LFTAFQALVD EGDEVIIIEP FFDCYEPMTM MAGGRPVFVS LKPGPIQNGE DATA SEQUENCE LGSSSNWQLD PMELAGKFTS RTKALVLNTP NNPLGKVFSR EELELVASLC DATA SEQUENCE QQHDVVCITD EVYQWMVYDG HQHISIASLP GMWERTLTIG SAGXTFSATG DATA SEQUENCE WKVGWVLGPD HIMKHLRTVH QNSVFHCPTQ SQAAVAESFE REQLLFRQPS DATA SEQUENCE SYFVQFPQAM QRCRDHMIRS LQSVGLKPII PQGSYFLITD ISDFKRKMPD DATA SEQUENCE LPGAVDEPYD RRFVKWMIKN KGLVAIPVSI FYSVPHQKHF DHYIRFCFVK DATA SEQUENCE DEATLQAMDE KLRKWKVEL 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.004 176.000 0.007 0.000 1.003 4 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 4 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 5 L N 0.866 122.093 121.223 0.007 0.000 2.027 5 L HA -0.094 4.244 4.340 -0.003 0.000 0.206 5 L C 0.867 177.743 176.870 0.009 0.000 1.074 5 L CA 2.040 56.885 54.840 0.008 0.000 0.745 5 L CB -0.225 41.838 42.059 0.006 0.000 0.898 5 L HN 0.774 nan 8.230 nan 0.000 0.433 6 Q N 0.819 120.626 119.800 0.010 0.000 2.260 6 Q HA 0.426 4.764 4.340 -0.003 0.000 0.238 6 Q C -0.219 175.790 176.000 0.015 0.000 0.948 6 Q CA -0.123 55.688 55.803 0.012 0.000 0.895 6 Q CB 0.831 29.576 28.738 0.012 0.000 1.218 6 Q HN 0.330 nan 8.270 nan 0.000 0.470 7 A N 2.032 124.862 122.820 0.018 0.000 2.445 7 A HA 0.169 4.487 4.320 -0.003 0.000 0.242 7 A C 0.851 178.447 177.584 0.020 0.000 1.075 7 A CA -0.269 51.781 52.037 0.020 0.000 0.777 7 A CB 0.176 19.192 19.000 0.026 0.000 1.013 7 A HN 0.852 nan 8.150 nan 0.000 0.493 8 R N 0.435 120.945 120.500 0.018 0.000 2.237 8 R HA -0.103 4.235 4.340 -0.003 0.000 0.219 8 R C 2.088 178.400 176.300 0.020 0.000 1.080 8 R CA 1.349 57.459 56.100 0.017 0.000 0.995 8 R CB -0.171 30.137 30.300 0.013 0.000 0.875 8 R HN 0.873 nan 8.270 nan 0.000 0.462 9 R N 0.840 121.354 120.500 0.024 0.000 2.241 9 R HA -0.104 4.234 4.340 -0.003 0.000 0.224 9 R C 1.261 177.580 176.300 0.032 0.000 1.101 9 R CA 1.225 57.342 56.100 0.029 0.000 0.995 9 R CB -0.426 29.897 30.300 0.038 0.000 0.870 9 R HN 0.253 nan 8.270 nan 0.000 0.463 10 L N 1.108 122.349 121.223 0.030 0.000 2.558 10 L HA 0.121 4.460 4.340 -0.003 0.000 0.225 10 L C -0.199 176.687 176.870 0.026 0.000 1.128 10 L CA -0.244 54.613 54.840 0.029 0.000 0.868 10 L CB -0.400 41.673 42.059 0.025 0.000 1.006 10 L HN 0.052 nan 8.230 nan 0.000 0.454 11 D N 1.586 121.999 120.400 0.023 0.000 2.487 11 D HA 0.188 4.826 4.640 -0.003 0.000 0.243 11 D C 1.340 177.656 176.300 0.026 0.000 1.154 11 D CA 1.321 55.334 54.000 0.022 0.000 0.876 11 D CB 0.935 41.746 40.800 0.018 0.000 1.161 11 D HN 0.288 nan 8.370 nan 0.000 0.478 12 G N 2.285 111.103 108.800 0.029 0.000 2.162 12 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.260 12 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.260 12 G C 0.801 175.730 174.900 0.048 0.000 0.976 12 G CA 0.546 45.667 45.100 0.036 0.000 0.655 12 G HN 0.693 nan 8.290 nan 0.000 0.533 13 I N -2.187 118.409 120.570 0.044 0.000 3.947 13 I HA 0.331 4.499 4.170 -0.003 0.000 0.327 13 I C 1.269 177.409 176.117 0.038 0.000 1.519 13 I CA 0.412 61.739 61.300 0.045 0.000 1.122 13 I CB 0.168 38.190 38.000 0.036 0.000 1.146 13 I HN 0.051 nan 8.210 nan 0.000 0.442 14 D N 0.856 121.285 120.400 0.049 0.000 2.305 14 D HA -0.156 4.482 4.640 -0.003 0.000 0.206 14 D C 0.563 176.896 176.300 0.054 0.000 0.974 14 D CA 0.151 54.175 54.000 0.039 0.000 0.871 14 D CB -0.121 40.703 40.800 0.040 0.000 0.947 14 D HN 0.470 nan 8.370 nan 0.000 0.516 15 Y N 2.220 122.495 120.300 -0.041 0.000 2.393 15 Y HA 0.266 4.811 4.550 -0.007 0.000 0.338 15 Y C -0.332 175.518 175.900 -0.084 0.000 1.029 15 Y CA -0.922 57.136 58.100 -0.069 0.000 1.239 15 Y CB 0.451 38.863 38.460 -0.081 0.000 1.170 15 Y HN -0.231 nan 8.280 nan 0.000 0.515 16 N N 9.021 127.242 118.700 -0.799 0.000 2.558 16 N HA 0.272 5.010 4.740 -0.003 0.000 0.242 16 N C -2.130 172.764 175.510 -1.026 0.000 0.979 16 N CA -2.313 50.357 53.050 -0.633 0.000 0.931 16 N CB 1.538 39.848 38.487 -0.295 0.000 1.122 16 N HN 0.415 nan 8.380 nan 0.000 0.508 17 P HA -0.057 nan 4.420 nan 0.000 0.221 17 P C 0.978 177.419 177.300 -1.432 0.000 1.150 17 P CA 0.951 63.265 63.100 -1.310 0.000 0.800 17 P CB 0.122 31.135 31.700 -1.144 0.000 0.787 18 W N 0.118 121.044 121.300 -0.622 0.000 2.363 18 W HA -0.105 4.550 4.660 -0.008 0.000 0.296 18 W C 2.418 178.819 176.519 -0.196 0.000 1.212 18 W CA 0.328 57.526 57.345 -0.245 0.000 1.260 18 W CB -1.488 27.950 29.460 -0.037 0.000 1.131 18 W HN -0.254 nan 8.180 nan 0.000 0.530 19 V N 0.423 120.294 119.914 -0.070 0.000 2.287 19 V HA -0.337 3.781 4.120 -0.003 0.000 0.248 19 V C 2.193 178.240 176.094 -0.078 0.000 1.053 19 V CA 2.332 64.598 62.300 -0.057 0.000 1.027 19 V CB -0.876 30.888 31.823 -0.098 0.000 0.646 19 V HN 0.255 nan 8.190 nan 0.000 0.447 20 E N -0.288 119.778 120.200 -0.224 0.000 2.077 20 E HA -0.200 4.148 4.350 -0.003 0.000 0.193 20 E C 2.208 178.799 176.600 -0.015 0.000 0.989 20 E CA 1.482 57.792 56.400 -0.150 0.000 0.800 20 E CB -0.207 29.366 29.700 -0.212 0.000 0.746 20 E HN 0.672 nan 8.360 nan 0.000 0.452 21 F N 0.346 120.277 119.950 -0.032 0.000 2.095 21 F HA -0.251 4.277 4.527 0.000 0.000 0.298 21 F C 2.497 178.331 175.800 0.056 0.000 1.104 21 F CA 0.632 58.625 58.000 -0.011 0.000 1.232 21 F CB -0.295 38.686 39.000 -0.032 0.000 0.987 21 F HN -0.043 nan 8.300 nan 0.000 0.475 22 V N 0.369 120.455 119.914 0.286 0.000 2.332 22 V HA -0.341 3.777 4.120 -0.003 0.000 0.248 22 V C 2.320 178.499 176.094 0.140 0.000 1.055 22 V CA 2.043 64.467 62.300 0.208 0.000 1.038 22 V CB -0.744 31.191 31.823 0.186 0.000 0.651 22 V HN 0.295 nan 8.190 nan 0.000 0.450 23 K N -0.100 120.364 120.400 0.107 0.000 1.987 23 K HA -0.255 4.063 4.320 -0.003 0.000 0.216 23 K C 2.235 178.890 176.600 0.092 0.000 1.051 23 K CA 2.185 58.519 56.287 0.077 0.000 0.942 23 K CB -0.381 32.149 32.500 0.049 0.000 0.722 23 K HN 0.320 nan 8.250 nan 0.000 0.444 24 L N 1.089 122.379 121.223 0.112 0.000 2.042 24 L HA -0.133 4.205 4.340 -0.003 0.000 0.210 24 L C 2.287 179.254 176.870 0.161 0.000 1.076 24 L CA 2.166 57.085 54.840 0.132 0.000 0.749 24 L CB -0.760 41.363 42.059 0.107 0.000 0.893 24 L HN 0.317 nan 8.230 nan 0.000 0.432 25 A N -0.923 121.972 122.820 0.125 0.000 1.902 25 A HA -0.235 4.083 4.320 -0.003 0.000 0.217 25 A C 2.457 180.108 177.584 0.111 0.000 1.181 25 A CA 2.071 54.172 52.037 0.107 0.000 0.623 25 A CB -1.205 17.851 19.000 0.093 0.000 0.818 25 A HN 0.666 nan 8.150 nan 0.000 0.443 26 S N -0.085 115.672 115.700 0.096 0.000 2.469 26 S HA -0.148 4.320 4.470 -0.003 0.000 0.238 26 S C 1.289 175.907 174.600 0.030 0.000 0.998 26 S CA 1.427 59.666 58.200 0.065 0.000 0.957 26 S CB -0.403 62.833 63.200 0.059 0.000 0.764 26 S HN 0.697 nan 8.310 nan 0.000 0.514 27 E N 0.046 120.264 120.200 0.030 0.000 2.474 27 E HA 0.157 4.505 4.350 -0.003 0.000 0.194 27 E C 0.193 176.599 176.600 -0.324 0.000 1.041 27 E CA 0.230 56.563 56.400 -0.111 0.000 0.874 27 E CB 0.185 29.818 29.700 -0.111 0.000 0.914 27 E HN 0.659 nan 8.360 nan 0.000 0.498 28 H N -0.297 118.760 119.070 -0.021 0.000 2.855 28 H HA 0.164 4.719 4.556 -0.003 0.000 0.363 28 H C -1.007 174.303 175.328 -0.029 0.000 1.185 28 H CA -0.912 55.113 56.048 -0.038 0.000 1.174 28 H CB 1.710 31.433 29.762 -0.064 0.000 1.857 28 H HN -0.079 nan 8.280 nan 0.000 0.565 29 D N 2.076 122.530 120.400 0.090 0.000 2.393 29 D HA 0.266 4.905 4.640 -0.003 0.000 0.232 29 D C -0.533 175.791 176.300 0.040 0.000 1.192 29 D CA -0.282 53.745 54.000 0.044 0.000 0.882 29 D CB -0.038 40.775 40.800 0.021 0.000 1.038 29 D HN 0.354 nan 8.370 nan 0.000 0.499 30 V N 1.119 121.059 119.914 0.042 0.000 3.001 30 V HA 0.655 4.773 4.120 -0.003 0.000 0.314 30 V C -0.408 175.709 176.094 0.038 0.000 1.099 30 V CA -0.993 61.325 62.300 0.031 0.000 0.989 30 V CB 1.926 33.766 31.823 0.029 0.000 1.040 30 V HN 0.113 nan 8.190 nan 0.000 0.434 31 V N 3.162 123.103 119.914 0.045 0.000 2.364 31 V HA 0.382 4.500 4.120 -0.003 0.000 0.272 31 V C 0.269 176.400 176.094 0.061 0.000 1.036 31 V CA -0.282 62.052 62.300 0.057 0.000 0.880 31 V CB 0.873 32.739 31.823 0.072 0.000 0.991 31 V HN 0.938 nan 8.190 nan 0.000 0.460 32 N N 5.225 123.951 118.700 0.043 0.000 2.602 32 N HA 0.265 5.003 4.740 -0.003 0.000 0.238 32 N C 0.350 175.873 175.510 0.021 0.000 1.084 32 N CA -0.101 52.966 53.050 0.028 0.000 0.952 32 N CB 0.791 39.287 38.487 0.014 0.000 1.244 32 N HN 0.664 nan 8.380 nan 0.000 0.512 33 L N 1.271 122.539 121.223 0.076 0.000 2.653 33 L HA 0.284 4.622 4.340 -0.003 0.000 0.231 33 L C 1.898 178.814 176.870 0.076 0.000 1.153 33 L CA -0.110 54.807 54.840 0.129 0.000 0.933 33 L CB 0.321 42.592 42.059 0.352 0.000 1.175 33 L HN 0.433 nan 8.230 nan 0.000 0.473 34 G N -0.795 108.014 108.800 0.016 0.000 2.492 34 G HA2 -0.059 3.899 3.960 -0.003 0.000 0.214 34 G HA3 -0.059 3.899 3.960 -0.003 0.000 0.214 34 G C 0.719 175.683 174.900 0.108 0.000 1.147 34 G CA -0.224 44.893 45.100 0.028 0.000 0.809 34 G HN 0.315 nan 8.290 nan 0.000 0.533 35 Q N 0.759 120.545 119.800 -0.024 0.000 2.262 35 Q HA 0.338 4.676 4.340 -0.003 0.000 0.272 35 Q C 0.638 176.515 176.000 -0.205 0.000 1.076 35 Q CA -0.131 55.532 55.803 -0.234 0.000 0.905 35 Q CB 1.098 29.386 28.738 -0.749 0.000 1.182 35 Q HN 0.185 nan 8.270 nan 0.000 0.390 36 G N 4.022 112.902 108.800 0.134 0.000 3.741 36 G HA2 0.384 4.342 3.960 -0.003 0.000 0.263 36 G HA3 0.384 4.342 3.960 -0.003 0.000 0.263 36 G C -0.587 174.601 174.900 0.480 0.000 1.175 36 G CA -0.123 45.262 45.100 0.475 0.000 1.642 36 G HN 0.531 nan 8.290 nan 0.000 0.644 37 F N -2.658 117.378 119.950 0.143 0.000 2.678 37 F HA 0.671 5.195 4.527 -0.005 0.000 0.308 37 F C -3.144 172.527 175.800 -0.215 0.000 1.118 37 F CA -3.425 54.591 58.000 0.026 0.000 0.959 37 F CB 0.650 39.687 39.000 0.062 0.000 1.305 37 F HN -0.177 nan 8.300 nan 0.000 0.443 38 P HA 0.144 nan 4.420 nan 0.000 0.269 38 P C -0.363 176.726 177.300 -0.351 0.000 1.209 38 P CA 0.085 62.804 63.100 -0.636 0.000 0.776 38 P CB 0.590 31.646 31.700 -1.074 0.000 0.876 39 D N 1.514 121.680 120.400 -0.389 0.000 2.525 39 D HA 0.124 4.762 4.640 -0.003 0.000 0.229 39 D C -0.251 176.063 176.300 0.023 0.000 1.202 39 D CA -0.279 53.672 54.000 -0.081 0.000 0.828 39 D CB -0.783 40.016 40.800 -0.002 0.000 1.008 39 D HN 0.267 nan 8.370 nan 0.000 0.493 40 F N -1.610 118.391 119.950 0.085 0.000 2.640 40 F HA 0.829 5.355 4.527 -0.002 0.000 0.324 40 F C -2.789 173.044 175.800 0.055 0.000 1.077 40 F CA -3.027 55.016 58.000 0.072 0.000 0.965 40 F CB -0.371 38.679 39.000 0.082 0.000 1.351 40 F HN -0.395 nan 8.300 nan 0.000 0.487 41 P HA 0.321 nan 4.420 nan 0.000 0.272 41 P C -2.586 174.801 177.300 0.146 0.000 1.223 41 P CA -0.756 62.439 63.100 0.159 0.000 0.784 41 P CB 0.015 31.784 31.700 0.114 0.000 0.923 42 P HA 0.159 nan 4.420 nan 0.000 0.271 42 P C -2.327 174.840 177.300 -0.221 0.000 1.244 42 P CA -1.212 61.776 63.100 -0.187 0.000 0.793 42 P CB -1.142 30.355 31.700 -0.338 0.000 0.984 43 P HA -0.002 nan 4.420 nan 0.000 0.269 43 P C 0.083 177.136 177.300 -0.412 0.000 1.215 43 P CA 0.162 63.009 63.100 -0.422 0.000 0.780 43 P CB 0.602 31.828 31.700 -0.789 0.000 0.898 44 D N 1.255 121.560 120.400 -0.159 0.000 2.133 44 D HA -0.179 4.459 4.640 -0.003 0.000 0.195 44 D C 1.667 177.891 176.300 -0.126 0.000 0.997 44 D CA 1.494 55.440 54.000 -0.091 0.000 0.840 44 D CB -0.773 40.035 40.800 0.014 0.000 0.947 44 D HN 0.551 nan 8.370 nan 0.000 0.452 45 F N 0.402 120.277 119.950 -0.125 0.000 2.216 45 F HA 0.012 4.538 4.527 -0.002 0.000 0.300 45 F C 2.138 177.834 175.800 -0.172 0.000 1.085 45 F CA 0.971 58.887 58.000 -0.140 0.000 1.326 45 F CB -0.693 38.212 39.000 -0.158 0.000 1.027 45 F HN -0.063 nan 8.300 nan 0.000 0.497 46 A N 1.141 123.371 122.820 -0.983 0.000 1.872 46 A HA 0.004 4.322 4.320 -0.003 0.000 0.214 46 A C 2.308 179.862 177.584 -0.051 0.000 1.187 46 A CA 1.625 53.286 52.037 -0.627 0.000 0.614 46 A CB -1.295 17.121 19.000 -0.974 0.000 0.826 46 A HN 0.267 nan 8.150 nan 0.000 0.442 47 V N 0.394 120.256 119.914 -0.085 0.000 2.332 47 V HA -0.296 3.822 4.120 -0.003 0.000 0.248 47 V C 2.403 178.481 176.094 -0.027 0.000 1.055 47 V CA 2.403 64.747 62.300 0.074 0.000 1.038 47 V CB -0.932 30.895 31.823 0.007 0.000 0.651 47 V HN 0.643 nan 8.190 nan 0.000 0.450 48 E N 0.187 120.303 120.200 -0.140 0.000 2.110 48 E HA -0.202 4.146 4.350 -0.003 0.000 0.193 48 E C 2.308 178.563 176.600 -0.574 0.000 0.988 48 E CA 1.298 57.493 56.400 -0.341 0.000 0.804 48 E CB -0.362 29.188 29.700 -0.250 0.000 0.745 48 E HN 0.621 nan 8.360 nan 0.000 0.458 49 A N 0.773 123.455 122.820 -0.230 0.000 1.933 49 A HA -0.175 4.143 4.320 -0.003 0.000 0.218 49 A C 1.971 179.524 177.584 -0.052 0.000 1.175 49 A CA 0.983 52.967 52.037 -0.089 0.000 0.628 49 A CB -0.722 18.266 19.000 -0.019 0.000 0.814 49 A HN 0.351 nan 8.150 nan 0.000 0.444 50 F N 0.099 119.898 119.950 -0.252 0.000 2.163 50 F HA -0.206 4.318 4.527 -0.004 0.000 0.297 50 F C 2.720 178.380 175.800 -0.232 0.000 1.094 50 F CA 1.238 59.034 58.000 -0.340 0.000 1.290 50 F CB -0.047 38.656 39.000 -0.496 0.000 1.017 50 F HN 0.302 nan 8.300 nan 0.000 0.483 51 Q N -0.500 119.266 119.800 -0.056 0.000 2.096 51 Q HA -0.276 4.062 4.340 -0.003 0.000 0.204 51 Q C 1.722 177.720 176.000 -0.003 0.000 0.982 51 Q CA 2.203 57.941 55.803 -0.108 0.000 0.850 51 Q CB -0.452 28.198 28.738 -0.147 0.000 0.901 51 Q HN 0.643 nan 8.270 nan 0.000 0.422 52 H N -0.375 118.708 119.070 0.021 0.000 2.353 52 H HA -0.082 4.472 4.556 -0.003 0.000 0.300 52 H C 2.098 177.433 175.328 0.012 0.000 1.090 52 H CA 0.626 56.682 56.048 0.014 0.000 1.327 52 H CB 0.008 29.779 29.762 0.015 0.000 1.383 52 H HN 0.325 nan 8.280 nan 0.000 0.508 53 A N 0.934 123.836 122.820 0.137 0.000 2.015 53 A HA -0.111 4.207 4.320 -0.003 0.000 0.219 53 A C 2.332 179.948 177.584 0.053 0.000 1.163 53 A CA 1.604 53.681 52.037 0.068 0.000 0.646 53 A CB -0.566 18.445 19.000 0.017 0.000 0.806 53 A HN 0.359 nan 8.150 nan 0.000 0.448 54 V N -2.448 117.495 119.914 0.048 0.000 3.647 54 V HA 0.170 4.288 4.120 -0.003 0.000 0.279 54 V C 1.187 177.283 176.094 0.003 0.000 1.314 54 V CA 1.286 63.583 62.300 -0.004 0.000 1.125 54 V CB -0.308 31.457 31.823 -0.096 0.000 0.907 54 V HN 0.637 nan 8.190 nan 0.000 0.434 55 S N -1.272 114.448 115.700 0.033 0.000 2.819 55 S HA 0.556 5.024 4.470 -0.003 0.000 0.249 55 S C 0.928 175.560 174.600 0.054 0.000 1.030 55 S CA 0.244 58.468 58.200 0.040 0.000 1.052 55 S CB 0.490 63.715 63.200 0.041 0.000 1.017 55 S HN 0.738 nan 8.310 nan 0.000 0.576 56 G N 1.419 110.252 108.800 0.054 0.000 3.022 56 G HA2 0.338 4.296 3.960 -0.003 0.000 0.157 56 G HA3 0.338 4.296 3.960 -0.003 0.000 0.157 56 G C -0.692 174.233 174.900 0.041 0.000 1.468 56 G CA -0.375 44.750 45.100 0.041 0.000 1.058 56 G HN 0.342 nan 8.290 nan 0.000 0.581 57 D N 0.395 120.795 120.400 -0.001 0.000 2.502 57 D HA -0.034 4.604 4.640 -0.003 0.000 0.249 57 D C 1.497 177.753 176.300 -0.074 0.000 1.188 57 D CA -0.349 53.603 54.000 -0.079 0.000 0.890 57 D CB 0.148 40.884 40.800 -0.106 0.000 1.140 57 D HN 0.189 nan 8.370 nan 0.000 0.505 58 F N 3.035 122.984 119.950 -0.001 0.000 2.333 58 F HA -0.101 4.424 4.527 -0.004 0.000 0.300 58 F C 1.680 177.472 175.800 -0.013 0.000 1.083 58 F CA 0.422 58.415 58.000 -0.012 0.000 1.395 58 F CB -0.593 38.398 39.000 -0.016 0.000 1.056 58 F HN 0.227 nan 8.300 nan 0.000 0.529 59 M N 0.857 120.200 119.600 -0.428 0.000 2.557 59 M HA 0.030 4.509 4.480 -0.003 0.000 0.259 59 M C 1.903 178.162 176.300 -0.070 0.000 1.086 59 M CA 0.763 55.932 55.300 -0.218 0.000 1.096 59 M CB -1.129 31.275 32.600 -0.325 0.000 1.424 59 M HN 0.394 nan 8.290 nan 0.000 0.488 60 L N -0.042 121.146 121.223 -0.059 0.000 2.450 60 L HA -0.186 4.152 4.340 -0.003 0.000 0.224 60 L C 1.712 178.563 176.870 -0.031 0.000 1.149 60 L CA 0.493 55.308 54.840 -0.042 0.000 0.816 60 L CB -0.727 41.297 42.059 -0.059 0.000 0.932 60 L HN 0.363 nan 8.230 nan 0.000 0.449 61 N N -0.638 118.062 118.700 0.000 0.000 2.515 61 N HA -0.030 4.708 4.740 -0.003 0.000 0.185 61 N C 0.542 176.020 175.510 -0.054 0.000 1.109 61 N CA 0.563 53.606 53.050 -0.011 0.000 0.903 61 N CB 0.263 38.764 38.487 0.022 0.000 0.969 61 N HN 0.406 nan 8.380 nan 0.000 0.450 62 Q N -0.314 119.457 119.800 -0.049 0.000 2.252 62 Q HA 0.266 4.604 4.340 -0.003 0.000 0.256 62 Q C -0.131 175.843 176.000 -0.043 0.000 1.020 62 Q CA -0.767 54.967 55.803 -0.114 0.000 0.913 62 Q CB 0.321 29.015 28.738 -0.073 0.000 1.286 62 Q HN 0.177 nan 8.270 nan 0.000 0.480 63 Y N 0.197 120.448 120.300 -0.083 0.000 2.903 63 Y HA -0.076 4.472 4.550 -0.004 0.000 0.338 63 Y C 1.409 177.327 175.900 0.031 0.000 1.265 63 Y CA 0.551 58.583 58.100 -0.114 0.000 1.532 63 Y CB 0.437 38.780 38.460 -0.195 0.000 1.293 63 Y HN 0.440 nan 8.280 nan 0.000 0.609 64 T N 2.700 117.427 114.554 0.288 0.000 2.876 64 T HA 0.273 4.621 4.350 -0.003 0.000 0.277 64 T C -0.312 174.556 174.700 0.279 0.000 0.997 64 T CA -1.112 61.155 62.100 0.278 0.000 0.966 64 T CB 0.545 69.610 68.868 0.328 0.000 1.312 64 T HN 0.312 nan 8.240 nan 0.000 0.598 65 K N 1.745 122.266 120.400 0.201 0.000 2.355 65 K HA 0.108 4.427 4.320 -0.003 0.000 0.270 65 K C 1.365 177.980 176.600 0.024 0.000 1.003 65 K CA 0.089 56.433 56.287 0.094 0.000 0.957 65 K CB 0.729 33.257 32.500 0.047 0.000 0.939 65 K HN 0.768 nan 8.250 nan 0.000 0.482 66 T N 1.186 115.602 114.554 -0.230 0.000 2.665 66 T HA -0.149 4.199 4.350 -0.003 0.000 0.268 66 T C 1.064 175.528 174.700 -0.393 0.000 1.035 66 T CA 1.621 63.392 62.100 -0.547 0.000 1.151 66 T CB -0.098 67.993 68.868 -1.295 0.000 0.862 66 T HN 0.429 nan 8.240 nan 0.000 0.438 67 F N 1.022 120.926 119.950 -0.076 0.000 2.765 67 F HA 0.539 5.063 4.527 -0.004 0.000 0.302 67 F C 1.367 177.121 175.800 -0.077 0.000 1.111 67 F CA -0.114 57.789 58.000 -0.161 0.000 1.359 67 F CB -0.025 38.887 39.000 -0.147 0.000 1.097 67 F HN 0.391 nan 8.300 nan 0.000 0.577 68 G N -1.013 107.865 108.800 0.130 0.000 2.318 68 G HA2 0.097 4.055 3.960 -0.003 0.000 0.302 68 G HA3 0.097 4.055 3.960 -0.003 0.000 0.302 68 G C -1.821 173.193 174.900 0.191 0.000 1.633 68 G CA -1.330 43.870 45.100 0.167 0.000 0.965 68 G HN -0.122 nan 8.290 nan 0.000 0.698 69 Y N 3.451 123.806 120.300 0.092 0.000 2.745 69 Y HA 0.320 4.869 4.550 -0.003 0.000 0.335 69 Y C -1.083 174.852 175.900 0.058 0.000 1.212 69 Y CA -0.778 57.366 58.100 0.073 0.000 1.535 69 Y CB 0.993 39.494 38.460 0.068 0.000 1.220 69 Y HN 0.344 nan 8.280 nan 0.000 0.531 70 P HA -0.164 nan 4.420 nan 0.000 0.216 70 P C -1.355 175.771 177.300 -0.291 0.000 1.153 70 P CA 2.009 64.966 63.100 -0.239 0.000 0.858 70 P CB -0.576 31.002 31.700 -0.204 0.000 0.789 71 P HA -0.133 nan 4.420 nan 0.000 0.219 71 P C 1.561 178.815 177.300 -0.077 0.000 1.146 71 P CA 0.833 63.765 63.100 -0.279 0.000 0.808 71 P CB -0.378 31.136 31.700 -0.311 0.000 0.779 72 L N -0.107 121.124 121.223 0.014 0.000 2.044 72 L HA -0.082 4.256 4.340 -0.003 0.000 0.205 72 L C 2.156 179.045 176.870 0.032 0.000 1.075 72 L CA 2.498 57.413 54.840 0.125 0.000 0.747 72 L CB -1.856 40.363 42.059 0.267 0.000 0.903 72 L HN 0.036 nan 8.230 nan 0.000 0.435 73 T N -2.958 111.607 114.554 0.020 0.000 2.867 73 T HA -0.224 4.124 4.350 -0.003 0.000 0.268 73 T C 1.948 176.634 174.700 -0.023 0.000 1.057 73 T CA 1.454 63.556 62.100 0.004 0.000 1.136 73 T CB -0.441 68.443 68.868 0.027 0.000 0.874 73 T HN 0.402 nan 8.240 nan 0.000 0.466 74 K N 0.515 120.893 120.400 -0.037 0.000 2.002 74 K HA -0.057 4.261 4.320 -0.003 0.000 0.209 74 K C 2.256 178.833 176.600 -0.039 0.000 1.048 74 K CA 1.441 57.704 56.287 -0.039 0.000 0.930 74 K CB -0.369 32.100 32.500 -0.053 0.000 0.714 74 K HN 0.320 nan 8.250 nan 0.000 0.438 75 I N 1.346 121.890 120.570 -0.043 0.000 2.353 75 I HA -0.164 4.004 4.170 -0.003 0.000 0.248 75 I C 1.772 177.823 176.117 -0.111 0.000 1.119 75 I CA 1.085 62.350 61.300 -0.058 0.000 1.417 75 I CB -0.043 37.938 38.000 -0.032 0.000 1.078 75 I HN 0.225 nan 8.210 nan 0.000 0.421 76 L N 0.216 121.349 121.223 -0.150 0.000 2.017 76 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 76 L C 2.683 179.569 176.870 0.025 0.000 1.073 76 L CA 1.479 56.227 54.840 -0.153 0.000 0.745 76 L CB -1.055 40.828 42.059 -0.294 0.000 0.894 76 L HN 0.301 nan 8.230 nan 0.000 0.432 77 A N -0.922 121.896 122.820 -0.004 0.000 1.902 77 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 77 A C 2.543 180.124 177.584 -0.006 0.000 1.181 77 A CA 2.117 54.163 52.037 0.014 0.000 0.623 77 A CB -0.689 18.311 19.000 -0.000 0.000 0.818 77 A HN 0.394 nan 8.150 nan 0.000 0.443 78 S N -1.592 114.098 115.700 -0.018 0.000 2.338 78 S HA -0.137 4.331 4.470 -0.003 0.000 0.218 78 S C 1.813 176.393 174.600 -0.033 0.000 1.032 78 S CA 1.616 59.800 58.200 -0.027 0.000 0.999 78 S CB -0.518 62.672 63.200 -0.016 0.000 0.905 78 S HN 0.533 nan 8.310 nan 0.000 0.439 79 F N 1.149 120.956 119.950 -0.239 0.000 2.113 79 F HA 0.085 4.610 4.527 -0.003 0.000 0.297 79 F C 1.652 177.200 175.800 -0.420 0.000 1.103 79 F CA 1.373 59.142 58.000 -0.386 0.000 1.248 79 F CB -0.661 38.010 39.000 -0.548 0.000 0.999 79 F HN 0.279 nan 8.300 nan 0.000 0.475 80 F N 0.167 120.026 119.950 -0.151 0.000 2.367 80 F HA 0.118 4.643 4.527 -0.003 0.000 0.298 80 F C 2.614 178.314 175.800 -0.167 0.000 1.094 80 F CA 0.957 58.848 58.000 -0.180 0.000 1.409 80 F CB -1.362 37.599 39.000 -0.065 0.000 1.064 80 F HN 0.025 nan 8.300 nan 0.000 0.528 81 G N 0.549 109.336 108.800 -0.022 0.000 2.418 81 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.217 81 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.217 81 G C 1.593 176.404 174.900 -0.148 0.000 1.158 81 G CA 1.036 46.069 45.100 -0.112 0.000 0.771 81 G HN 0.490 nan 8.290 nan 0.000 0.545 82 E N 0.519 120.610 120.200 -0.181 0.000 2.072 82 E HA -0.073 4.275 4.350 -0.003 0.000 0.191 82 E C 2.474 178.952 176.600 -0.202 0.000 0.985 82 E CA 0.765 57.046 56.400 -0.198 0.000 0.801 82 E CB -0.531 29.034 29.700 -0.225 0.000 0.750 82 E HN 0.454 nan 8.360 nan 0.000 0.452 83 L N 0.578 121.642 121.223 -0.264 0.000 2.093 83 L HA -0.106 4.232 4.340 -0.003 0.000 0.208 83 L C 2.601 179.440 176.870 -0.053 0.000 1.085 83 L CA 0.860 55.599 54.840 -0.168 0.000 0.755 83 L CB -0.283 41.658 42.059 -0.197 0.000 0.904 83 L HN 0.139 nan 8.230 nan 0.000 0.435 84 L N -0.420 120.782 121.223 -0.035 0.000 2.492 84 L HA 0.137 4.475 4.340 -0.003 0.000 0.223 84 L C 1.232 178.060 176.870 -0.070 0.000 1.132 84 L CA 0.376 55.207 54.840 -0.015 0.000 0.850 84 L CB -0.494 41.577 42.059 0.020 0.000 0.966 84 L HN 0.457 nan 8.230 nan 0.000 0.454 85 G N 1.131 109.870 108.800 -0.101 0.000 2.314 85 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.292 85 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.292 85 G C -0.174 174.618 174.900 -0.180 0.000 1.059 85 G CA 0.365 45.397 45.100 -0.114 0.000 0.982 85 G HN 0.394 nan 8.290 nan 0.000 0.505 86 Q N -0.375 119.271 119.800 -0.258 0.000 2.289 86 Q HA 0.535 4.873 4.340 -0.003 0.000 0.270 86 Q C -0.612 175.152 176.000 -0.394 0.000 1.038 86 Q CA -0.770 54.767 55.803 -0.443 0.000 0.812 86 Q CB 1.171 29.439 28.738 -0.784 0.000 1.300 86 Q HN 0.176 nan 8.270 nan 0.000 0.427 87 E N 3.827 123.813 120.200 -0.357 0.000 2.265 87 E HA 0.224 4.572 4.350 -0.003 0.000 0.272 87 E C -0.406 176.023 176.600 -0.286 0.000 1.067 87 E CA 0.220 56.470 56.400 -0.250 0.000 0.900 87 E CB 0.305 29.905 29.700 -0.166 0.000 1.017 87 E HN 0.548 nan 8.360 nan 0.000 0.431 88 I N 2.542 122.997 120.570 -0.192 0.000 2.362 88 I HA 0.111 4.279 4.170 -0.003 0.000 0.289 88 I C 0.159 176.266 176.117 -0.017 0.000 0.994 88 I CA -0.940 60.304 61.300 -0.093 0.000 1.158 88 I CB 1.489 39.461 38.000 -0.047 0.000 1.315 88 I HN 0.255 nan 8.210 nan 0.000 0.451 89 D N 8.574 128.991 120.400 0.029 0.000 2.277 89 D HA 0.247 4.885 4.640 -0.003 0.000 0.249 89 D C -1.732 174.586 176.300 0.030 0.000 1.134 89 D CA -1.814 52.199 54.000 0.021 0.000 0.863 89 D CB 1.695 42.510 40.800 0.025 0.000 1.143 89 D HN 0.173 nan 8.370 nan 0.000 0.458 90 P HA -0.135 nan 4.420 nan 0.000 0.216 90 P C 1.152 178.467 177.300 0.024 0.000 1.150 90 P CA 0.414 63.524 63.100 0.018 0.000 0.837 90 P CB 0.202 31.904 31.700 0.003 0.000 0.786 91 L N -1.240 119.996 121.223 0.022 0.000 2.270 91 L HA 0.078 4.416 4.340 -0.003 0.000 0.210 91 L C 2.058 178.916 176.870 -0.019 0.000 1.104 91 L CA 1.619 56.477 54.840 0.028 0.000 0.804 91 L CB -0.534 41.548 42.059 0.039 0.000 0.937 91 L HN -0.203 nan 8.230 nan 0.000 0.450 92 R N -1.524 118.964 120.500 -0.019 0.000 2.279 92 R HA 0.209 4.547 4.340 -0.003 0.000 0.195 92 R C 0.706 176.979 176.300 -0.045 0.000 0.905 92 R CA 0.315 56.384 56.100 -0.051 0.000 1.044 92 R CB 0.256 30.547 30.300 -0.014 0.000 1.056 92 R HN 0.276 nan 8.270 nan 0.000 0.535 93 N N -0.169 118.543 118.700 0.019 0.000 2.159 93 N HA 0.120 4.858 4.740 -0.003 0.000 0.217 93 N C -0.809 174.741 175.510 0.065 0.000 1.223 93 N CA 0.273 53.371 53.050 0.081 0.000 0.896 93 N CB 1.975 40.626 38.487 0.273 0.000 1.064 93 N HN -0.136 nan 8.380 nan 0.000 0.518 94 V N 1.720 121.647 119.914 0.022 0.000 2.656 94 V HA 0.494 4.613 4.120 -0.003 0.000 0.307 94 V C -0.957 175.140 176.094 0.005 0.000 1.051 94 V CA -0.928 61.394 62.300 0.038 0.000 0.893 94 V CB 2.668 34.519 31.823 0.046 0.000 0.999 94 V HN -0.060 nan 8.190 nan 0.000 0.426 95 L N 5.362 126.600 121.223 0.027 0.000 2.409 95 L HA 0.721 5.059 4.340 -0.003 0.000 0.272 95 L C -0.623 176.302 176.870 0.091 0.000 0.980 95 L CA -0.151 54.684 54.840 -0.008 0.000 0.826 95 L CB 2.044 44.040 42.059 -0.105 0.000 1.268 95 L HN 0.452 nan 8.230 nan 0.000 0.407 96 V N 3.855 123.828 119.914 0.098 0.000 2.546 96 V HA 0.681 4.799 4.120 -0.003 0.000 0.284 96 V C 0.562 176.753 176.094 0.162 0.000 1.050 96 V CA 0.191 62.612 62.300 0.202 0.000 0.981 96 V CB 1.235 33.197 31.823 0.232 0.000 0.990 96 V HN 0.960 nan 8.190 nan 0.000 0.474 97 T N 0.838 115.529 114.554 0.227 0.000 2.864 97 T HA 0.557 4.905 4.350 -0.003 0.000 0.289 97 T C -0.493 174.347 174.700 0.232 0.000 1.082 97 T CA -0.766 61.476 62.100 0.238 0.000 1.009 97 T CB 1.660 70.642 68.868 0.190 0.000 1.234 97 T HN 0.169 nan 8.240 nan 0.000 0.526 98 V N 2.262 122.310 119.914 0.224 0.000 2.149 98 V HA 0.547 4.665 4.120 -0.003 0.000 0.245 98 V C 1.396 177.592 176.094 0.170 0.000 1.349 98 V CA 0.752 63.163 62.300 0.184 0.000 1.289 98 V CB -1.160 30.754 31.823 0.153 0.000 1.401 98 V HN 1.487 nan 8.190 nan 0.000 0.501 99 G N 3.851 112.743 108.800 0.155 0.000 2.855 99 G HA2 -0.046 3.912 3.960 -0.003 0.000 0.352 99 G HA3 -0.046 3.912 3.960 -0.003 0.000 0.352 99 G C 0.852 175.779 174.900 0.045 0.000 1.415 99 G CA -0.216 44.950 45.100 0.110 0.000 0.871 99 G HN 0.969 nan 8.290 nan 0.000 0.543 100 G N -1.107 107.658 108.800 -0.058 0.000 2.442 100 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.219 100 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.219 100 G C 1.475 176.390 174.900 0.024 0.000 1.141 100 G CA 2.041 47.058 45.100 -0.137 0.000 0.763 100 G HN 0.692 nan 8.290 nan 0.000 0.554 101 Y N 1.003 121.349 120.300 0.077 0.000 2.097 101 Y HA -0.094 4.456 4.550 -0.000 0.000 0.282 101 Y C 3.102 179.121 175.900 0.198 0.000 1.152 101 Y CA 1.368 59.574 58.100 0.177 0.000 1.136 101 Y CB -0.454 38.090 38.460 0.140 0.000 0.975 101 Y HN 0.220 nan 8.280 nan 0.000 0.498 102 G N -0.861 108.138 108.800 0.331 0.000 2.422 102 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.218 102 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.218 102 G C 1.830 176.911 174.900 0.303 0.000 1.146 102 G CA 0.931 46.214 45.100 0.305 0.000 0.769 102 G HN 0.499 nan 8.290 nan 0.000 0.547 103 A N 0.599 123.533 122.820 0.189 0.000 1.873 103 A HA 0.110 4.428 4.320 -0.003 0.000 0.215 103 A C 2.434 180.089 177.584 0.118 0.000 1.186 103 A CA 1.250 53.349 52.037 0.104 0.000 0.616 103 A CB -0.427 18.560 19.000 -0.022 0.000 0.823 103 A HN 0.344 nan 8.150 nan 0.000 0.442 104 L N -2.008 119.322 121.223 0.179 0.000 2.012 104 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 104 L C 2.487 179.619 176.870 0.437 0.000 1.073 104 L CA 1.846 56.847 54.840 0.269 0.000 0.748 104 L CB -0.584 41.724 42.059 0.415 0.000 0.891 104 L HN 0.515 nan 8.230 nan 0.000 0.431 105 F N 0.651 120.787 119.950 0.311 0.000 2.134 105 F HA -0.244 4.282 4.527 -0.000 0.000 0.299 105 F C 2.448 178.381 175.800 0.222 0.000 1.097 105 F CA 2.067 60.242 58.000 0.292 0.000 1.264 105 F CB -0.501 38.628 39.000 0.216 0.000 1.001 105 F HN -0.044 nan 8.300 nan 0.000 0.479 106 T N 0.590 115.239 114.554 0.158 0.000 2.746 106 T HA -0.145 4.203 4.350 -0.003 0.000 0.267 106 T C 2.238 176.887 174.700 -0.086 0.000 1.039 106 T CA 1.372 63.480 62.100 0.013 0.000 1.142 106 T CB -0.833 68.117 68.868 0.137 0.000 0.866 106 T HN 0.372 nan 8.240 nan 0.000 0.444 107 A N 0.935 123.705 122.820 -0.083 0.000 1.877 107 A HA 0.006 4.324 4.320 -0.003 0.000 0.216 107 A C 1.983 179.411 177.584 -0.260 0.000 1.186 107 A CA 1.318 53.230 52.037 -0.209 0.000 0.620 107 A CB -1.023 17.790 19.000 -0.312 0.000 0.822 107 A HN 0.448 nan 8.150 nan 0.000 0.443 108 F N 0.076 119.929 119.950 -0.162 0.000 2.134 108 F HA -0.184 4.342 4.527 -0.002 0.000 0.299 108 F C 2.780 178.442 175.800 -0.229 0.000 1.097 108 F CA 1.710 59.606 58.000 -0.174 0.000 1.264 108 F CB -0.252 38.672 39.000 -0.126 0.000 1.001 108 F HN 0.193 nan 8.300 nan 0.000 0.479 109 Q N -0.210 119.482 119.800 -0.179 0.000 2.224 109 Q HA -0.060 4.278 4.340 -0.003 0.000 0.203 109 Q C 2.427 178.337 176.000 -0.150 0.000 0.970 109 Q CA 1.191 56.843 55.803 -0.251 0.000 0.865 109 Q CB -0.592 27.837 28.738 -0.515 0.000 0.922 109 Q HN 0.448 nan 8.270 nan 0.000 0.445 110 A N 0.058 122.797 122.820 -0.135 0.000 1.930 110 A HA -0.011 4.307 4.320 -0.003 0.000 0.215 110 A C 1.956 179.461 177.584 -0.131 0.000 1.176 110 A CA 0.827 52.805 52.037 -0.099 0.000 0.632 110 A CB -0.112 18.847 19.000 -0.068 0.000 0.819 110 A HN 0.294 nan 8.150 nan 0.000 0.445 111 L N -1.141 119.997 121.223 -0.142 0.000 2.609 111 L HA 0.188 4.526 4.340 -0.003 0.000 0.230 111 L C -0.161 176.637 176.870 -0.120 0.000 1.064 111 L CA -0.029 54.718 54.840 -0.156 0.000 0.873 111 L CB 0.366 42.314 42.059 -0.186 0.000 1.139 111 L HN 0.006 nan 8.230 nan 0.000 0.490 112 V N 1.184 121.052 119.914 -0.077 0.000 2.432 112 V HA 0.259 4.377 4.120 -0.003 0.000 0.275 112 V C -0.556 175.516 176.094 -0.036 0.000 1.043 112 V CA -0.196 62.085 62.300 -0.032 0.000 0.925 112 V CB 1.510 33.376 31.823 0.071 0.000 0.985 112 V HN 0.071 nan 8.190 nan 0.000 0.466 113 D N 2.214 122.588 120.400 -0.044 0.000 2.450 113 D HA 0.316 4.955 4.640 -0.003 0.000 0.238 113 D C -0.323 175.957 176.300 -0.032 0.000 1.020 113 D CA -0.756 53.219 54.000 -0.041 0.000 1.010 113 D CB 2.086 42.855 40.800 -0.052 0.000 1.342 113 D HN 0.575 nan 8.370 nan 0.000 0.530 114 E N -0.385 119.799 120.200 -0.027 0.000 2.558 114 E HA 0.333 4.681 4.350 -0.003 0.000 0.255 114 E C 0.956 177.540 176.600 -0.026 0.000 0.968 114 E CA 1.589 57.976 56.400 -0.022 0.000 0.939 114 E CB -0.084 29.606 29.700 -0.016 0.000 0.921 114 E HN 0.624 nan 8.360 nan 0.000 0.477 115 G N 4.185 112.969 108.800 -0.027 0.000 2.299 115 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.237 115 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.237 115 G C -0.012 174.863 174.900 -0.040 0.000 1.027 115 G CA 0.046 45.128 45.100 -0.030 0.000 0.619 115 G HN 0.628 nan 8.290 nan 0.000 0.513 116 D N 1.895 122.268 120.400 -0.045 0.000 2.449 116 D HA 0.427 5.065 4.640 -0.003 0.000 0.236 116 D C 0.745 176.999 176.300 -0.076 0.000 1.149 116 D CA 0.564 54.529 54.000 -0.058 0.000 0.878 116 D CB 0.574 41.338 40.800 -0.059 0.000 1.198 116 D HN 0.607 nan 8.370 nan 0.000 0.446 117 E N -0.066 120.074 120.200 -0.100 0.000 2.214 117 E HA 0.511 4.859 4.350 -0.003 0.000 0.274 117 E C -0.838 175.660 176.600 -0.171 0.000 0.977 117 E CA -0.887 55.428 56.400 -0.142 0.000 0.827 117 E CB 1.981 31.585 29.700 -0.160 0.000 1.130 117 E HN 0.033 nan 8.360 nan 0.000 0.394 118 V N 3.884 123.675 119.914 -0.204 0.000 2.483 118 V HA 0.304 4.422 4.120 -0.003 0.000 0.297 118 V C -0.265 175.641 176.094 -0.313 0.000 1.027 118 V CA -0.648 61.525 62.300 -0.212 0.000 0.855 118 V CB 1.301 33.069 31.823 -0.091 0.000 0.995 118 V HN 0.593 nan 8.190 nan 0.000 0.424 119 I N 5.978 126.343 120.570 -0.341 0.000 2.416 119 I HA 0.379 4.547 4.170 -0.003 0.000 0.288 119 I C -0.365 175.584 176.117 -0.280 0.000 1.051 119 I CA 0.174 61.258 61.300 -0.361 0.000 1.375 119 I CB 0.754 38.486 38.000 -0.446 0.000 1.407 119 I HN 0.428 nan 8.210 nan 0.000 0.516 120 I N 7.187 127.587 120.570 -0.282 0.000 2.465 120 I HA 0.406 4.574 4.170 -0.003 0.000 0.291 120 I C -0.369 175.778 176.117 0.049 0.000 1.014 120 I CA -0.585 60.618 61.300 -0.162 0.000 1.093 120 I CB 2.212 39.991 38.000 -0.369 0.000 1.267 120 I HN 0.382 nan 8.210 nan 0.000 0.431 121 I N 5.568 126.234 120.570 0.160 0.000 2.321 121 I HA 0.250 4.419 4.170 -0.003 0.000 0.291 121 I C 0.016 176.333 176.117 0.334 0.000 0.998 121 I CA -0.430 61.014 61.300 0.241 0.000 1.227 121 I CB 0.828 38.965 38.000 0.228 0.000 1.368 121 I HN 0.531 nan 8.210 nan 0.000 0.466 122 E N 8.161 128.537 120.200 0.293 0.000 2.283 122 E HA 0.283 4.631 4.350 -0.003 0.000 0.278 122 E C -2.304 174.256 176.600 -0.068 0.000 1.027 122 E CA -1.774 54.666 56.400 0.067 0.000 0.843 122 E CB 0.863 30.519 29.700 -0.073 0.000 1.062 122 E HN 0.315 nan 8.360 nan 0.000 0.401 123 P HA 0.094 nan 4.420 nan 0.000 0.279 123 P C -1.121 176.086 177.300 -0.155 0.000 1.239 123 P CA -0.232 62.513 63.100 -0.592 0.000 0.789 123 P CB 0.285 31.681 31.700 -0.507 0.000 0.933 124 F N 0.968 120.860 119.950 -0.097 0.000 2.508 124 F HA 0.562 5.087 4.527 -0.004 0.000 0.325 124 F C -0.260 175.584 175.800 0.074 0.000 1.090 124 F CA -2.028 56.013 58.000 0.068 0.000 0.945 124 F CB 0.532 39.669 39.000 0.229 0.000 1.156 124 F HN 0.095 nan 8.300 nan 0.000 0.463 125 F N 4.791 124.652 119.950 -0.149 0.000 2.604 125 F HA -0.002 4.524 4.527 -0.002 0.000 0.393 125 F C 1.717 177.438 175.800 -0.132 0.000 1.043 125 F CA -0.288 57.560 58.000 -0.253 0.000 1.227 125 F CB 0.357 39.003 39.000 -0.590 0.000 1.016 125 F HN 0.749 nan 8.300 nan 0.000 0.556 126 D N 3.953 124.180 120.400 -0.289 0.000 2.263 126 D HA -0.222 4.416 4.640 -0.003 0.000 0.208 126 D C 2.129 178.421 176.300 -0.013 0.000 0.971 126 D CA 1.366 55.314 54.000 -0.086 0.000 0.867 126 D CB -1.165 39.548 40.800 -0.145 0.000 0.929 126 D HN 0.637 nan 8.370 nan 0.000 0.492 127 C N -0.386 118.738 119.300 -0.294 0.000 2.456 127 C HA 0.004 4.462 4.460 -0.003 0.000 0.279 127 C C 2.430 177.476 174.990 0.093 0.000 1.427 127 C CA -0.387 58.605 59.018 -0.044 0.000 1.778 127 C CB -1.718 26.044 27.740 0.037 0.000 1.842 127 C HN 0.099 nan 8.230 nan 0.000 0.531 128 Y N 2.097 122.477 120.300 0.133 0.000 2.224 128 Y HA -0.072 4.476 4.550 -0.002 0.000 0.289 128 Y C 2.631 178.399 175.900 -0.219 0.000 1.146 128 Y CA 1.588 59.683 58.100 -0.008 0.000 1.182 128 Y CB -1.161 37.374 38.460 0.125 0.000 0.983 128 Y HN 0.556 nan 8.280 nan 0.000 0.524 129 E N 0.480 120.712 120.200 0.052 0.000 2.015 129 E HA -0.150 4.198 4.350 -0.003 0.000 0.191 129 E C -0.618 175.967 176.600 -0.025 0.000 0.991 129 E CA 1.388 57.790 56.400 0.003 0.000 0.802 129 E CB -0.797 29.020 29.700 0.195 0.000 0.759 129 E HN 0.211 nan 8.360 nan 0.000 0.447 130 P HA -0.148 nan 4.420 nan 0.000 0.218 130 P C 1.504 178.757 177.300 -0.080 0.000 1.149 130 P CA 1.391 64.488 63.100 -0.005 0.000 0.817 130 P CB -0.143 31.578 31.700 0.033 0.000 0.785 131 M N -0.951 118.533 119.600 -0.194 0.000 2.159 131 M HA -0.095 4.383 4.480 -0.003 0.000 0.263 131 M C 2.071 178.059 176.300 -0.520 0.000 1.063 131 M CA 1.886 56.965 55.300 -0.369 0.000 1.110 131 M CB -1.192 31.012 32.600 -0.661 0.000 1.374 131 M HN -0.051 nan 8.290 nan 0.000 0.411 132 T N 0.729 114.944 114.554 -0.565 0.000 2.708 132 T HA -0.118 4.230 4.350 -0.003 0.000 0.266 132 T C 1.748 176.378 174.700 -0.116 0.000 1.037 132 T CA 1.346 63.288 62.100 -0.263 0.000 1.146 132 T CB -0.164 68.600 68.868 -0.173 0.000 0.865 132 T HN 0.360 nan 8.240 nan 0.000 0.435 133 M N 0.322 119.865 119.600 -0.094 0.000 2.117 133 M HA -0.022 4.456 4.480 -0.003 0.000 0.262 133 M C 2.466 178.755 176.300 -0.018 0.000 1.065 133 M CA 1.565 56.843 55.300 -0.037 0.000 1.114 133 M CB -0.432 32.163 32.600 -0.009 0.000 1.361 133 M HN 0.200 nan 8.290 nan 0.000 0.408 134 M N -0.152 119.439 119.600 -0.015 0.000 2.296 134 M HA -0.073 4.405 4.480 -0.003 0.000 0.265 134 M C 1.673 177.984 176.300 0.018 0.000 1.064 134 M CA 1.354 56.669 55.300 0.024 0.000 1.109 134 M CB 0.005 32.649 32.600 0.074 0.000 1.396 134 M HN 0.256 nan 8.290 nan 0.000 0.430 135 A N -0.629 122.188 122.820 -0.006 0.000 2.278 135 A HA 0.387 4.705 4.320 -0.003 0.000 0.212 135 A C 1.474 179.053 177.584 -0.007 0.000 1.213 135 A CA 0.607 52.641 52.037 -0.005 0.000 0.840 135 A CB -0.778 18.229 19.000 0.012 0.000 0.866 135 A HN 0.732 nan 8.150 nan 0.000 0.489 136 G N -1.729 107.066 108.800 -0.009 0.000 2.179 136 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.260 136 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.260 136 G C 0.737 175.625 174.900 -0.020 0.000 0.977 136 G CA 0.330 45.423 45.100 -0.012 0.000 0.641 136 G HN 1.372 nan 8.290 nan 0.000 0.533 137 G N -0.797 107.988 108.800 -0.024 0.000 2.562 137 G HA2 0.543 4.501 3.960 -0.003 0.000 0.275 137 G HA3 0.543 4.501 3.960 -0.003 0.000 0.275 137 G C -0.001 174.865 174.900 -0.056 0.000 1.196 137 G CA -0.155 44.922 45.100 -0.038 0.000 0.908 137 G HN 0.546 nan 8.290 nan 0.000 0.524 138 R N 1.305 121.758 120.500 -0.079 0.000 2.288 138 R HA 0.365 4.703 4.340 -0.003 0.000 0.326 138 R C -2.536 173.657 176.300 -0.178 0.000 0.959 138 R CA -1.678 54.364 56.100 -0.095 0.000 0.834 138 R CB 1.523 31.778 30.300 -0.075 0.000 1.157 138 R HN 0.236 nan 8.270 nan 0.000 0.470 139 P HA 0.050 nan 4.420 nan 0.000 0.271 139 P C -1.032 175.856 177.300 -0.687 0.000 1.216 139 P CA -0.226 62.557 63.100 -0.529 0.000 0.771 139 P CB 1.191 32.533 31.700 -0.597 0.000 0.864 140 V N 4.748 124.208 119.914 -0.757 0.000 2.483 140 V HA 0.402 4.520 4.120 -0.003 0.000 0.297 140 V C -0.444 175.301 176.094 -0.583 0.000 1.027 140 V CA -0.349 61.639 62.300 -0.519 0.000 0.855 140 V CB 0.802 32.442 31.823 -0.304 0.000 0.995 140 V HN 0.324 nan 8.190 nan 0.000 0.424 141 F N 3.768 123.698 119.950 -0.034 0.000 2.443 141 F HA 0.716 5.241 4.527 -0.004 0.000 0.335 141 F C 0.093 175.957 175.800 0.106 0.000 1.104 141 F CA -0.872 57.143 58.000 0.025 0.000 1.013 141 F CB 1.947 40.983 39.000 0.059 0.000 1.136 141 F HN 0.284 nan 8.300 nan 0.000 0.470 142 V N 2.547 122.635 119.914 0.291 0.000 2.588 142 V HA 0.592 4.710 4.120 -0.003 0.000 0.304 142 V C -0.812 175.449 176.094 0.278 0.000 1.042 142 V CA -0.344 62.105 62.300 0.250 0.000 0.877 142 V CB 1.978 33.899 31.823 0.163 0.000 0.996 142 V HN 0.762 nan 8.190 nan 0.000 0.425 143 S N 7.302 123.158 115.700 0.260 0.000 2.442 143 S HA 0.590 5.058 4.470 -0.003 0.000 0.297 143 S C -0.284 174.447 174.600 0.219 0.000 1.131 143 S CA -0.492 57.847 58.200 0.232 0.000 1.092 143 S CB 1.119 64.449 63.200 0.216 0.000 0.998 143 S HN 0.686 nan 8.310 nan 0.000 0.478 144 L N 2.923 124.295 121.223 0.248 0.000 2.525 144 L HA 0.146 4.485 4.340 -0.003 0.000 0.278 144 L C 0.304 177.312 176.870 0.230 0.000 1.218 144 L CA 0.142 55.150 54.840 0.280 0.000 0.878 144 L CB 0.077 42.380 42.059 0.406 0.000 1.127 144 L HN 0.453 nan 8.230 nan 0.000 0.492 145 K N 4.574 125.030 120.400 0.094 0.000 2.263 145 K HA 0.338 4.656 4.320 -0.003 0.000 0.272 145 K C -2.371 174.007 176.600 -0.369 0.000 1.033 145 K CA -1.568 54.684 56.287 -0.059 0.000 0.884 145 K CB 1.153 33.644 32.500 -0.014 0.000 1.107 145 K HN 0.152 nan 8.250 nan 0.000 0.460 146 P HA -0.031 nan 4.420 nan 0.000 0.265 146 P C -0.085 176.844 177.300 -0.619 0.000 1.193 146 P CA -0.089 62.121 63.100 -1.484 0.000 0.765 146 P CB 0.665 31.682 31.700 -1.139 0.000 0.823 147 G N 4.067 112.593 108.800 -0.456 0.000 2.340 147 G HA2 0.275 4.233 3.960 -0.003 0.000 0.245 147 G HA3 0.275 4.233 3.960 -0.003 0.000 0.245 147 G C -2.333 172.524 174.900 -0.072 0.000 1.294 147 G CA -0.714 44.310 45.100 -0.127 0.000 0.896 147 G HN 0.338 nan 8.290 nan 0.000 0.522 148 P HA 0.218 nan 4.420 nan 0.000 0.271 148 P C 0.084 177.389 177.300 0.008 0.000 1.233 148 P CA -0.069 63.017 63.100 -0.023 0.000 0.764 148 P CB 0.652 32.334 31.700 -0.029 0.000 0.825 149 I N 0.346 120.931 120.570 0.026 0.000 2.412 149 I HA 0.441 4.609 4.170 -0.003 0.000 0.296 149 I C -0.040 176.092 176.117 0.024 0.000 0.987 149 I CA -1.096 60.229 61.300 0.042 0.000 1.180 149 I CB 1.594 39.642 38.000 0.079 0.000 1.340 149 I HN 0.253 nan 8.210 nan 0.000 0.455 150 Q N 4.270 124.084 119.800 0.022 0.000 2.296 150 Q HA 0.237 4.575 4.340 -0.003 0.000 0.257 150 Q C -0.556 175.452 176.000 0.014 0.000 0.942 150 Q CA -0.503 55.307 55.803 0.012 0.000 0.939 150 Q CB 1.427 30.170 28.738 0.009 0.000 1.198 150 Q HN 0.755 nan 8.270 nan 0.000 0.429 151 N N 2.947 121.651 118.700 0.006 0.000 2.609 151 N HA -0.045 4.693 4.740 -0.003 0.000 0.190 151 N C 1.392 176.904 175.510 0.003 0.000 1.157 151 N CA 0.947 54.000 53.050 0.006 0.000 0.918 151 N CB -0.115 38.368 38.487 -0.007 0.000 0.978 151 N HN 0.848 nan 8.380 nan 0.000 0.448 152 G N -0.495 108.307 108.800 0.004 0.000 2.421 152 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.217 152 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.217 152 G C 0.211 175.115 174.900 0.007 0.000 1.143 152 G CA 0.501 45.602 45.100 0.002 0.000 0.784 152 G HN 0.592 nan 8.290 nan 0.000 0.541 153 E N -0.698 119.512 120.200 0.015 0.000 2.356 153 E HA 0.563 4.911 4.350 -0.003 0.000 0.275 153 E C -1.404 175.217 176.600 0.035 0.000 0.904 153 E CA -1.153 55.259 56.400 0.021 0.000 0.757 153 E CB 1.407 31.119 29.700 0.021 0.000 1.232 153 E HN -0.111 nan 8.360 nan 0.000 0.442 154 L N 2.021 123.266 121.223 0.038 0.000 2.439 154 L HA 0.358 4.696 4.340 -0.003 0.000 0.269 154 L C 1.161 178.078 176.870 0.079 0.000 1.179 154 L CA 0.713 55.588 54.840 0.058 0.000 0.828 154 L CB 0.539 42.626 42.059 0.047 0.000 1.106 154 L HN 0.808 nan 8.230 nan 0.000 0.467 155 G N 0.636 109.506 108.800 0.118 0.000 2.594 155 G HA2 0.356 4.314 3.960 -0.003 0.000 0.243 155 G HA3 0.356 4.314 3.960 -0.003 0.000 0.243 155 G C -0.398 174.589 174.900 0.145 0.000 1.229 155 G CA -0.266 44.928 45.100 0.158 0.000 0.843 155 G HN 0.581 nan 8.290 nan 0.000 0.578 156 S N -0.787 115.008 115.700 0.158 0.000 2.513 156 S HA 0.423 4.891 4.470 -0.003 0.000 0.299 156 S C 1.406 176.088 174.600 0.137 0.000 1.087 156 S CA -0.277 57.988 58.200 0.108 0.000 1.012 156 S CB 1.741 64.990 63.200 0.081 0.000 1.044 156 S HN 0.482 nan 8.310 nan 0.000 0.485 157 S N 2.690 118.390 115.700 0.000 0.000 2.419 157 S HA -0.138 4.330 4.470 -0.003 0.000 0.235 157 S C 2.102 176.696 174.600 -0.010 0.000 1.019 157 S CA 1.710 59.834 58.200 -0.127 0.000 0.982 157 S CB -0.480 62.598 63.200 -0.204 0.000 0.789 157 S HN 0.941 nan 8.310 nan 0.000 0.490 158 S N 2.649 118.351 115.700 0.004 0.000 2.419 158 S HA -0.073 4.395 4.470 -0.003 0.000 0.233 158 S C 1.367 176.018 174.600 0.086 0.000 1.016 158 S CA 0.884 59.093 58.200 0.015 0.000 0.974 158 S CB -0.433 62.791 63.200 0.040 0.000 0.786 158 S HN 0.465 nan 8.310 nan 0.000 0.492 159 N N 0.211 119.013 118.700 0.171 0.000 2.515 159 N HA 0.049 4.787 4.740 -0.003 0.000 0.185 159 N C -0.852 174.780 175.510 0.203 0.000 1.109 159 N CA 0.324 53.475 53.050 0.169 0.000 0.903 159 N CB -0.287 38.298 38.487 0.162 0.000 0.969 159 N HN 0.533 nan 8.380 nan 0.000 0.450 160 W N 2.743 124.026 121.300 -0.030 0.000 2.437 160 W HA 0.254 4.912 4.660 -0.003 0.000 0.312 160 W C 0.342 176.830 176.519 -0.052 0.000 1.242 160 W CA -0.335 56.998 57.345 -0.021 0.000 1.340 160 W CB 0.351 29.792 29.460 -0.031 0.000 1.327 160 W HN -0.192 nan 8.180 nan 0.000 0.476 161 Q N 3.031 122.895 119.800 0.106 0.000 2.230 161 Q HA 0.330 4.668 4.340 -0.003 0.000 0.253 161 Q C -0.749 175.303 176.000 0.086 0.000 0.919 161 Q CA -1.286 54.553 55.803 0.061 0.000 0.908 161 Q CB 2.292 31.051 28.738 0.034 0.000 1.245 161 Q HN 0.392 nan 8.270 nan 0.000 0.437 162 L N 3.004 124.276 121.223 0.081 0.000 2.270 162 L HA 0.213 4.551 4.340 -0.003 0.000 0.286 162 L C -0.520 176.418 176.870 0.112 0.000 1.059 162 L CA -0.269 54.650 54.840 0.132 0.000 0.839 162 L CB 0.372 42.544 42.059 0.188 0.000 1.221 162 L HN 0.476 nan 8.230 nan 0.000 0.431 163 D N 6.212 126.675 120.400 0.105 0.000 2.401 163 D HA 0.125 4.763 4.640 -0.003 0.000 0.254 163 D C -1.609 174.748 176.300 0.095 0.000 1.192 163 D CA -0.998 53.053 54.000 0.085 0.000 0.885 163 D CB 1.356 42.201 40.800 0.075 0.000 1.147 163 D HN 0.392 nan 8.370 nan 0.000 0.478 164 P HA -0.188 nan 4.420 nan 0.000 0.216 164 P C 1.368 178.716 177.300 0.081 0.000 1.150 164 P CA 1.151 64.299 63.100 0.079 0.000 0.837 164 P CB 0.120 31.855 31.700 0.057 0.000 0.786 165 M N -1.072 118.571 119.600 0.071 0.000 2.156 165 M HA -0.098 4.380 4.480 -0.003 0.000 0.264 165 M C 2.184 178.536 176.300 0.087 0.000 1.067 165 M CA 1.533 56.875 55.300 0.070 0.000 1.131 165 M CB -1.524 31.109 32.600 0.054 0.000 1.368 165 M HN 0.050 nan 8.290 nan 0.000 0.416 166 E N 0.483 120.738 120.200 0.091 0.000 2.077 166 E HA -0.222 4.126 4.350 -0.003 0.000 0.193 166 E C 2.036 178.713 176.600 0.128 0.000 0.989 166 E CA 1.045 57.506 56.400 0.102 0.000 0.800 166 E CB -0.007 29.754 29.700 0.101 0.000 0.746 166 E HN 0.255 nan 8.360 nan 0.000 0.452 167 L N 0.764 122.076 121.223 0.150 0.000 2.017 167 L HA -0.078 4.260 4.340 -0.003 0.000 0.208 167 L C 2.272 179.315 176.870 0.288 0.000 1.073 167 L CA 2.201 57.165 54.840 0.206 0.000 0.745 167 L CB -0.753 41.439 42.059 0.221 0.000 0.894 167 L HN 0.163 nan 8.230 nan 0.000 0.432 168 A N -0.431 122.515 122.820 0.210 0.000 1.940 168 A HA -0.140 4.178 4.320 -0.003 0.000 0.219 168 A C 2.276 179.989 177.584 0.215 0.000 1.176 168 A CA 1.623 53.774 52.037 0.191 0.000 0.631 168 A CB -1.647 17.411 19.000 0.096 0.000 0.814 168 A HN 0.554 nan 8.150 nan 0.000 0.446 169 G N -1.013 107.880 108.800 0.155 0.000 2.559 169 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.216 169 G HA3 -0.097 3.861 3.960 -0.003 0.000 0.216 169 G C 1.410 176.365 174.900 0.092 0.000 1.126 169 G CA 0.744 45.912 45.100 0.114 0.000 0.778 169 G HN 0.404 nan 8.290 nan 0.000 0.543 170 K N -0.038 120.423 120.400 0.102 0.000 2.305 170 K HA 0.135 4.453 4.320 -0.003 0.000 0.199 170 K C 0.140 176.650 176.600 -0.149 0.000 1.047 170 K CA -0.230 56.040 56.287 -0.030 0.000 0.976 170 K CB -0.098 32.349 32.500 -0.089 0.000 0.765 170 K HN 0.353 nan 8.250 nan 0.000 0.474 171 F N 1.807 121.638 119.950 -0.199 0.000 2.443 171 F HA 0.049 4.574 4.527 -0.003 0.000 0.353 171 F C 1.389 176.986 175.800 -0.338 0.000 1.101 171 F CA 0.088 57.846 58.000 -0.404 0.000 1.226 171 F CB 0.799 39.272 39.000 -0.879 0.000 1.140 171 F HN -0.073 nan 8.300 nan 0.000 0.557 172 T N -2.206 112.279 114.554 -0.115 0.000 2.778 172 T HA 0.258 4.606 4.350 -0.003 0.000 0.293 172 T C 0.824 175.543 174.700 0.031 0.000 1.144 172 T CA -0.150 61.938 62.100 -0.021 0.000 1.010 172 T CB 1.122 69.974 68.868 -0.026 0.000 1.325 172 T HN 0.448 nan 8.240 nan 0.000 0.515 173 S N -0.301 115.433 115.700 0.057 0.000 2.469 173 S HA -0.048 4.420 4.470 -0.003 0.000 0.238 173 S C 1.604 176.219 174.600 0.024 0.000 0.998 173 S CA 0.363 58.601 58.200 0.063 0.000 0.957 173 S CB -0.577 62.652 63.200 0.049 0.000 0.764 173 S HN 0.696 nan 8.310 nan 0.000 0.514 174 R N 0.820 121.316 120.500 -0.008 0.000 2.300 174 R HA 0.146 4.484 4.340 -0.003 0.000 0.199 174 R C -0.098 176.166 176.300 -0.060 0.000 0.920 174 R CA 0.273 56.353 56.100 -0.032 0.000 1.046 174 R CB -0.072 30.204 30.300 -0.040 0.000 0.984 174 R HN 0.324 nan 8.270 nan 0.000 0.493 175 T N 1.639 116.148 114.554 -0.076 0.000 2.793 175 T HA -0.010 4.338 4.350 -0.003 0.000 0.289 175 T C 0.928 175.581 174.700 -0.078 0.000 0.956 175 T CA 0.389 62.411 62.100 -0.130 0.000 1.177 175 T CB 1.241 69.984 68.868 -0.209 0.000 0.897 175 T HN 0.016 nan 8.240 nan 0.000 0.533 176 K N 2.489 122.827 120.400 -0.104 0.000 2.214 176 K HA 0.468 4.787 4.320 -0.003 0.000 0.201 176 K C 0.429 176.962 176.600 -0.111 0.000 1.049 176 K CA 0.437 56.670 56.287 -0.090 0.000 0.978 176 K CB 0.435 32.879 32.500 -0.095 0.000 0.842 176 K HN 0.707 nan 8.250 nan 0.000 0.474 177 A N 0.088 122.816 122.820 -0.155 0.000 2.587 177 A HA 0.633 4.951 4.320 -0.003 0.000 0.293 177 A C -1.905 175.547 177.584 -0.221 0.000 1.087 177 A CA -0.750 51.176 52.037 -0.186 0.000 0.692 177 A CB 1.056 19.906 19.000 -0.251 0.000 1.291 177 A HN 0.197 nan 8.150 nan 0.000 0.407 178 L N 1.467 122.567 121.223 -0.206 0.000 2.362 178 L HA 0.767 5.105 4.340 -0.003 0.000 0.275 178 L C -1.403 175.324 176.870 -0.238 0.000 0.998 178 L CA -0.782 53.928 54.840 -0.218 0.000 0.820 178 L CB 1.987 43.966 42.059 -0.134 0.000 1.270 178 L HN 0.482 nan 8.230 nan 0.000 0.415 179 V N 5.658 125.414 119.914 -0.264 0.000 2.350 179 V HA 0.336 4.454 4.120 -0.003 0.000 0.276 179 V C -0.246 175.683 176.094 -0.275 0.000 1.028 179 V CA -0.465 61.622 62.300 -0.355 0.000 0.860 179 V CB 1.226 32.725 31.823 -0.541 0.000 0.990 179 V HN 0.555 nan 8.190 nan 0.000 0.453 180 L N 5.455 126.512 121.223 -0.277 0.000 2.287 180 L HA 0.527 4.865 4.340 -0.003 0.000 0.287 180 L C -0.127 176.599 176.870 -0.239 0.000 1.022 180 L CA 0.178 54.846 54.840 -0.287 0.000 0.814 180 L CB 1.266 43.135 42.059 -0.317 0.000 1.217 180 L HN 0.729 nan 8.230 nan 0.000 0.420 181 N N 3.200 121.802 118.700 -0.164 0.000 2.479 181 N HA 0.392 5.130 4.740 -0.003 0.000 0.261 181 N C -1.468 174.011 175.510 -0.052 0.000 0.979 181 N CA -0.133 52.905 53.050 -0.021 0.000 0.930 181 N CB 1.026 39.642 38.487 0.216 0.000 1.172 181 N HN 0.672 nan 8.380 nan 0.000 0.499 182 T N 3.335 117.872 114.554 -0.028 0.000 3.032 182 T HA 0.415 4.763 4.350 -0.003 0.000 0.312 182 T C -2.902 171.911 174.700 0.188 0.000 1.078 182 T CA -1.348 60.812 62.100 0.101 0.000 1.028 182 T CB 1.550 70.448 68.868 0.049 0.000 1.091 182 T HN 0.287 nan 8.240 nan 0.000 0.457 183 P HA 0.129 nan 4.420 nan 0.000 0.267 183 P C -0.572 176.825 177.300 0.162 0.000 1.200 183 P CA -0.321 62.882 63.100 0.172 0.000 0.772 183 P CB 0.399 32.153 31.700 0.091 0.000 0.855 184 N N 3.055 121.843 118.700 0.147 0.000 2.488 184 N HA 0.024 4.762 4.740 -0.003 0.000 0.274 184 N C -0.620 174.883 175.510 -0.011 0.000 1.111 184 N CA -0.063 53.052 53.050 0.108 0.000 0.974 184 N CB 0.058 38.639 38.487 0.157 0.000 1.089 184 N HN 0.253 nan 8.380 nan 0.000 0.465 185 N N 4.299 122.982 118.700 -0.027 0.000 2.419 185 N HA 0.351 5.089 4.740 -0.003 0.000 0.277 185 N C -2.070 173.199 175.510 -0.403 0.000 1.006 185 N CA -2.071 50.862 53.050 -0.196 0.000 0.923 185 N CB 1.547 39.998 38.487 -0.061 0.000 1.140 185 N HN 0.406 nan 8.380 nan 0.000 0.488 186 P HA 0.049 nan 4.420 nan 0.000 0.264 186 P C 1.072 178.153 177.300 -0.364 0.000 1.259 186 P CA 0.005 62.673 63.100 -0.720 0.000 0.841 186 P CB 0.659 31.728 31.700 -1.052 0.000 1.232 187 L N 0.406 121.427 121.223 -0.338 0.000 2.209 187 L HA 0.348 4.686 4.340 -0.003 0.000 0.207 187 L C 1.512 178.249 176.870 -0.222 0.000 1.094 187 L CA 2.021 56.635 54.840 -0.377 0.000 0.790 187 L CB -1.193 40.541 42.059 -0.543 0.000 0.932 187 L HN 0.243 nan 8.230 nan 0.000 0.447 188 G N 0.036 108.769 108.800 -0.111 0.000 2.136 188 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.242 188 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.242 188 G C 0.493 175.365 174.900 -0.048 0.000 0.989 188 G CA 0.451 45.534 45.100 -0.028 0.000 0.682 188 G HN 0.511 nan 8.290 nan 0.000 0.522 189 K N 0.389 120.742 120.400 -0.079 0.000 2.350 189 K HA 0.480 4.798 4.320 -0.003 0.000 0.279 189 K C 0.023 176.648 176.600 0.042 0.000 1.027 189 K CA -0.384 55.853 56.287 -0.083 0.000 0.969 189 K CB 0.724 33.127 32.500 -0.162 0.000 0.954 189 K HN 0.032 nan 8.250 nan 0.000 0.474 190 V N 6.173 126.090 119.914 0.005 0.000 2.328 190 V HA 0.229 4.347 4.120 -0.003 0.000 0.278 190 V C -0.493 175.684 176.094 0.138 0.000 1.021 190 V CA -0.747 61.624 62.300 0.118 0.000 0.838 190 V CB 0.346 32.207 31.823 0.063 0.000 0.999 190 V HN 0.615 nan 8.190 nan 0.000 0.447 191 F N 3.607 123.574 119.950 0.027 0.000 2.529 191 F HA 0.237 4.762 4.527 -0.004 0.000 0.365 191 F C 1.349 177.165 175.800 0.026 0.000 1.102 191 F CA 0.285 58.302 58.000 0.029 0.000 1.271 191 F CB 0.879 39.888 39.000 0.015 0.000 1.120 191 F HN 0.605 nan 8.300 nan 0.000 0.579 192 S N 3.750 119.531 115.700 0.135 0.000 2.624 192 S HA 0.295 4.763 4.470 -0.003 0.000 0.263 192 S C 1.418 176.077 174.600 0.098 0.000 1.287 192 S CA -0.748 57.513 58.200 0.101 0.000 0.990 192 S CB 1.070 64.310 63.200 0.067 0.000 0.950 192 S HN 0.765 nan 8.310 nan 0.000 0.561 193 R N 0.577 121.113 120.500 0.060 0.000 2.083 193 R HA -0.176 4.162 4.340 -0.003 0.000 0.237 193 R C 2.345 178.676 176.300 0.052 0.000 1.137 193 R CA 2.030 58.156 56.100 0.043 0.000 0.951 193 R CB -0.557 29.758 30.300 0.025 0.000 0.851 193 R HN 0.941 nan 8.270 nan 0.000 0.434 194 E N 0.217 120.448 120.200 0.051 0.000 2.085 194 E HA -0.240 4.108 4.350 -0.003 0.000 0.194 194 E C 1.647 178.291 176.600 0.074 0.000 0.994 194 E CA 1.730 58.161 56.400 0.051 0.000 0.801 194 E CB 0.062 29.787 29.700 0.042 0.000 0.743 194 E HN 0.481 nan 8.360 nan 0.000 0.453 195 E N 0.223 120.486 120.200 0.105 0.000 2.077 195 E HA -0.170 4.178 4.350 -0.003 0.000 0.193 195 E C 2.257 178.972 176.600 0.193 0.000 0.989 195 E CA 1.026 57.528 56.400 0.169 0.000 0.800 195 E CB -0.031 29.800 29.700 0.218 0.000 0.746 195 E HN 0.347 nan 8.360 nan 0.000 0.452 196 L N 0.771 122.089 121.223 0.159 0.000 2.093 196 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 196 L C 2.215 179.117 176.870 0.053 0.000 1.085 196 L CA 1.043 55.938 54.840 0.090 0.000 0.755 196 L CB -0.336 41.751 42.059 0.047 0.000 0.904 196 L HN 0.119 nan 8.230 nan 0.000 0.435 197 E N 0.170 120.400 120.200 0.049 0.000 2.153 197 E HA -0.251 4.097 4.350 -0.003 0.000 0.194 197 E C 2.070 178.687 176.600 0.028 0.000 0.988 197 E CA 1.007 57.425 56.400 0.030 0.000 0.811 197 E CB -0.089 29.626 29.700 0.024 0.000 0.746 197 E HN 0.274 nan 8.360 nan 0.000 0.466 198 L N 0.489 121.741 121.223 0.049 0.000 2.027 198 L HA -0.152 4.186 4.340 -0.003 0.000 0.206 198 L C 2.181 179.075 176.870 0.039 0.000 1.074 198 L CA 1.440 56.307 54.840 0.045 0.000 0.745 198 L CB -0.407 41.697 42.059 0.076 0.000 0.898 198 L HN -0.071 nan 8.230 nan 0.000 0.433 199 V N 0.433 120.390 119.914 0.072 0.000 2.295 199 V HA -0.304 3.814 4.120 -0.003 0.000 0.246 199 V C 2.864 178.978 176.094 0.033 0.000 1.049 199 V CA 1.726 64.074 62.300 0.080 0.000 1.024 199 V CB -1.467 30.399 31.823 0.073 0.000 0.648 199 V HN 0.640 nan 8.190 nan 0.000 0.447 200 A N 0.746 123.575 122.820 0.014 0.000 1.908 200 A HA -0.242 4.076 4.320 -0.003 0.000 0.218 200 A C 2.577 180.145 177.584 -0.027 0.000 1.181 200 A CA 2.521 54.556 52.037 -0.002 0.000 0.627 200 A CB -0.850 18.150 19.000 0.001 0.000 0.818 200 A HN 0.704 nan 8.150 nan 0.000 0.445 201 S N -0.067 115.610 115.700 -0.038 0.000 2.368 201 S HA -0.102 4.366 4.470 -0.003 0.000 0.225 201 S C 1.893 176.416 174.600 -0.128 0.000 1.030 201 S CA 1.541 59.701 58.200 -0.067 0.000 0.999 201 S CB -0.700 62.467 63.200 -0.054 0.000 0.844 201 S HN 0.431 nan 8.310 nan 0.000 0.459 202 L N 0.559 121.666 121.223 -0.193 0.000 2.109 202 L HA -0.016 4.322 4.340 -0.003 0.000 0.207 202 L C 2.877 179.528 176.870 -0.366 0.000 1.086 202 L CA 0.808 55.385 54.840 -0.439 0.000 0.760 202 L CB -0.707 40.840 42.059 -0.854 0.000 0.910 202 L HN 0.438 nan 8.230 nan 0.000 0.437 203 C N -0.455 118.774 119.300 -0.119 0.000 2.440 203 C HA -0.150 4.308 4.460 -0.003 0.000 0.278 203 C C 2.847 177.847 174.990 0.016 0.000 1.295 203 C CA 0.651 59.702 59.018 0.055 0.000 1.738 203 C CB -0.718 27.069 27.740 0.079 0.000 1.987 203 C HN 0.536 nan 8.230 nan 0.000 0.492 204 Q N 0.026 119.806 119.800 -0.033 0.000 2.083 204 Q HA -0.236 4.102 4.340 -0.003 0.000 0.198 204 Q C 2.321 178.277 176.000 -0.074 0.000 0.969 204 Q CA 1.340 57.120 55.803 -0.038 0.000 0.838 204 Q CB -0.327 28.387 28.738 -0.040 0.000 0.900 204 Q HN 0.714 nan 8.270 nan 0.000 0.436 205 Q N 0.073 119.790 119.800 -0.138 0.000 2.096 205 Q HA -0.204 4.134 4.340 -0.003 0.000 0.204 205 Q C 1.294 177.111 176.000 -0.305 0.000 0.982 205 Q CA 1.265 56.919 55.803 -0.248 0.000 0.850 205 Q CB 0.142 28.667 28.738 -0.355 0.000 0.901 205 Q HN 0.529 nan 8.270 nan 0.000 0.422 206 H N -0.588 118.431 119.070 -0.086 0.000 2.551 206 H HA 0.050 4.604 4.556 -0.003 0.000 0.271 206 H C -0.226 175.123 175.328 0.035 0.000 0.984 206 H CA 0.653 56.701 56.048 0.001 0.000 1.164 206 H CB 0.474 30.295 29.762 0.099 0.000 1.437 206 H HN 0.351 nan 8.280 nan 0.000 0.550 207 D N 1.098 121.552 120.400 0.089 0.000 2.828 207 D HA -0.163 4.475 4.640 -0.003 0.000 0.241 207 D C -0.922 175.429 176.300 0.085 0.000 1.142 207 D CA 0.220 54.257 54.000 0.062 0.000 0.755 207 D CB -1.300 39.521 40.800 0.035 0.000 1.014 207 D HN 0.007 nan 8.370 nan 0.000 0.420 208 V N 0.911 120.891 119.914 0.111 0.000 2.667 208 V HA 0.553 4.672 4.120 -0.003 0.000 0.308 208 V C 0.742 176.851 176.094 0.025 0.000 1.048 208 V CA -0.997 61.360 62.300 0.094 0.000 0.928 208 V CB 2.223 34.184 31.823 0.230 0.000 1.004 208 V HN 0.097 nan 8.190 nan 0.000 0.444 209 V N 2.589 122.479 119.914 -0.041 0.000 2.498 209 V HA 0.196 4.314 4.120 -0.003 0.000 0.279 209 V C 0.226 176.247 176.094 -0.121 0.000 1.048 209 V CA -0.330 61.911 62.300 -0.098 0.000 0.967 209 V CB 1.357 33.089 31.823 -0.150 0.000 0.988 209 V HN 1.030 nan 8.190 nan 0.000 0.473 210 C N 7.510 126.735 119.300 -0.126 0.000 2.265 210 C HA 0.551 5.009 4.460 -0.003 0.000 0.332 210 C C 0.147 175.011 174.990 -0.211 0.000 1.248 210 C CA -0.727 58.203 59.018 -0.146 0.000 1.727 210 C CB -1.341 26.337 27.740 -0.104 0.000 2.348 210 C HN 0.775 nan 8.230 nan 0.000 0.519 211 I N 5.935 126.344 120.570 -0.269 0.000 2.297 211 I HA 0.215 4.383 4.170 -0.003 0.000 0.291 211 I C 0.671 176.615 176.117 -0.289 0.000 1.033 211 I CA 0.486 61.594 61.300 -0.320 0.000 1.253 211 I CB 1.229 38.953 38.000 -0.459 0.000 1.396 211 I HN 0.608 nan 8.210 nan 0.000 0.476 212 T N 4.683 119.095 114.554 -0.235 0.000 2.788 212 T HA 0.141 4.489 4.350 -0.003 0.000 0.296 212 T C -0.513 174.077 174.700 -0.183 0.000 1.009 212 T CA -0.634 61.345 62.100 -0.201 0.000 0.949 212 T CB 0.381 69.153 68.868 -0.159 0.000 0.946 212 T HN 0.458 nan 8.240 nan 0.000 0.453 213 D N 4.225 124.522 120.400 -0.172 0.000 2.411 213 D HA 0.169 4.807 4.640 -0.003 0.000 0.225 213 D C 0.429 176.644 176.300 -0.143 0.000 1.156 213 D CA -0.229 53.678 54.000 -0.156 0.000 0.874 213 D CB 0.812 41.573 40.800 -0.066 0.000 1.034 213 D HN 0.644 nan 8.370 nan 0.000 0.502 214 E N 2.633 122.724 120.200 -0.183 0.000 2.499 214 E HA 0.033 4.381 4.350 -0.003 0.000 0.207 214 E C 1.823 178.239 176.600 -0.308 0.000 1.034 214 E CA -0.085 56.220 56.400 -0.158 0.000 1.098 214 E CB 0.746 30.409 29.700 -0.060 0.000 1.148 214 E HN 0.439 nan 8.360 nan 0.000 0.447 215 V N -1.718 117.950 119.914 -0.410 0.000 2.469 215 V HA -0.261 3.857 4.120 -0.003 0.000 0.251 215 V C 1.336 177.049 176.094 -0.635 0.000 1.064 215 V CA 1.378 63.327 62.300 -0.584 0.000 1.066 215 V CB -0.801 30.555 31.823 -0.777 0.000 0.667 215 V HN 0.288 nan 8.190 nan 0.000 0.461 216 Y N 0.992 121.127 120.300 -0.275 0.000 2.495 216 Y HA 0.262 4.810 4.550 -0.004 0.000 0.293 216 Y C 2.365 178.068 175.900 -0.327 0.000 1.186 216 Y CA 0.215 58.158 58.100 -0.262 0.000 1.266 216 Y CB -0.747 37.572 38.460 -0.235 0.000 1.101 216 Y HN 0.379 nan 8.280 nan 0.000 0.517 217 Q N -0.042 119.471 119.800 -0.478 0.000 2.182 217 Q HA -0.270 4.069 4.340 -0.003 0.000 0.213 217 Q C 0.936 176.440 176.000 -0.826 0.000 1.000 217 Q CA 2.918 58.102 55.803 -1.032 0.000 0.889 217 Q CB -0.289 27.691 28.738 -1.263 0.000 0.932 217 Q HN 0.672 nan 8.270 nan 0.000 0.415 218 W N -0.672 120.499 121.300 -0.214 0.000 3.003 218 W HA 0.155 4.813 4.660 -0.004 0.000 0.257 218 W C 0.308 176.779 176.519 -0.080 0.000 1.308 218 W CA -0.535 56.703 57.345 -0.178 0.000 1.529 218 W CB 0.414 29.656 29.460 -0.363 0.000 1.115 218 W HN 0.079 nan 8.180 nan 0.000 0.659 219 M N 2.250 121.885 119.600 0.057 0.000 3.176 219 M HA 0.237 4.715 4.480 -0.003 0.000 0.284 219 M C -0.294 175.734 176.300 -0.454 0.000 1.392 219 M CA -0.476 54.782 55.300 -0.070 0.000 1.520 219 M CB -1.258 31.423 32.600 0.136 0.000 1.100 219 M HN -0.200 nan 8.290 nan 0.000 0.555 220 V N 0.085 119.698 119.914 -0.501 0.000 2.735 220 V HA 0.781 4.899 4.120 -0.003 0.000 0.310 220 V C -1.333 174.454 176.094 -0.512 0.000 1.061 220 V CA -0.831 61.170 62.300 -0.499 0.000 0.913 220 V CB 2.080 33.837 31.823 -0.110 0.000 1.005 220 V HN 0.505 nan 8.190 nan 0.000 0.428 221 Y N 0.457 120.817 120.300 0.100 0.000 2.633 221 Y HA 0.668 5.216 4.550 -0.004 0.000 0.339 221 Y C 0.472 176.456 175.900 0.140 0.000 1.045 221 Y CA -1.067 57.080 58.100 0.078 0.000 1.098 221 Y CB 1.047 39.517 38.460 0.017 0.000 1.296 221 Y HN 0.777 nan 8.280 nan 0.000 0.494 222 D N 0.430 121.002 120.400 0.286 0.000 2.837 222 D HA -0.161 4.477 4.640 -0.003 0.000 0.230 222 D C 1.232 177.658 176.300 0.210 0.000 1.152 222 D CA 1.903 56.044 54.000 0.234 0.000 0.736 222 D CB -1.298 39.663 40.800 0.268 0.000 1.084 222 D HN 1.149 nan 8.370 nan 0.000 0.429 223 G N -0.863 108.026 108.800 0.149 0.000 2.179 223 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.260 223 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.260 223 G C 0.234 175.142 174.900 0.014 0.000 0.977 223 G CA 0.465 45.600 45.100 0.058 0.000 0.641 223 G HN 0.663 nan 8.290 nan 0.000 0.533 224 H N 0.900 120.000 119.070 0.051 0.000 2.732 224 H HA 0.317 4.871 4.556 -0.003 0.000 0.351 224 H C 0.209 175.559 175.328 0.038 0.000 1.090 224 H CA 0.390 56.463 56.048 0.041 0.000 1.431 224 H CB 0.710 30.496 29.762 0.041 0.000 1.447 224 H HN 0.278 nan 8.280 nan 0.000 0.582 225 Q N 2.056 121.932 119.800 0.127 0.000 2.316 225 Q HA 0.104 4.442 4.340 -0.003 0.000 0.264 225 Q C -0.426 175.637 176.000 0.105 0.000 0.987 225 Q CA -0.811 55.050 55.803 0.097 0.000 0.852 225 Q CB 2.081 30.852 28.738 0.055 0.000 1.287 225 Q HN 0.613 nan 8.270 nan 0.000 0.448 226 H N 2.240 121.307 119.070 -0.006 0.000 2.899 226 H HA 0.311 4.865 4.556 -0.003 0.000 0.303 226 H C -0.773 174.539 175.328 -0.027 0.000 1.042 226 H CA 0.260 56.283 56.048 -0.041 0.000 1.479 226 H CB 0.129 29.801 29.762 -0.149 0.000 1.493 226 H HN 0.459 nan 8.280 nan 0.000 0.534 227 I N 4.190 124.487 120.570 -0.455 0.000 2.433 227 I HA 0.180 4.348 4.170 -0.003 0.000 0.292 227 I C -0.153 175.650 176.117 -0.523 0.000 1.001 227 I CA -0.619 60.478 61.300 -0.338 0.000 1.119 227 I CB 1.865 39.785 38.000 -0.134 0.000 1.289 227 I HN 0.532 nan 8.210 nan 0.000 0.438 228 S N 5.736 121.251 115.700 -0.307 0.000 2.452 228 S HA 0.308 4.776 4.470 -0.003 0.000 0.284 228 S C 1.180 175.729 174.600 -0.085 0.000 1.171 228 S CA -0.504 57.593 58.200 -0.172 0.000 1.064 228 S CB 1.167 64.365 63.200 -0.003 0.000 0.967 228 S HN 0.613 nan 8.310 nan 0.000 0.484 229 I N 3.293 123.812 120.570 -0.084 0.000 2.423 229 I HA -0.225 3.943 4.170 -0.003 0.000 0.254 229 I C 2.135 178.253 176.117 0.002 0.000 1.151 229 I CA 1.038 62.309 61.300 -0.047 0.000 1.421 229 I CB -0.148 37.812 38.000 -0.067 0.000 1.079 229 I HN 0.786 nan 8.210 nan 0.000 0.431 230 A N -0.090 122.751 122.820 0.034 0.000 2.172 230 A HA -0.161 4.157 4.320 -0.003 0.000 0.216 230 A C 2.313 179.989 177.584 0.152 0.000 1.154 230 A CA 1.485 53.596 52.037 0.123 0.000 0.701 230 A CB -0.652 18.473 19.000 0.208 0.000 0.789 230 A HN 0.608 nan 8.150 nan 0.000 0.465 231 S N -1.162 114.583 115.700 0.075 0.000 2.527 231 S HA 0.232 4.700 4.470 -0.003 0.000 0.222 231 S C 0.438 175.057 174.600 0.032 0.000 0.985 231 S CA -0.235 57.992 58.200 0.045 0.000 0.921 231 S CB -0.457 62.751 63.200 0.013 0.000 0.772 231 S HN 0.165 nan 8.310 nan 0.000 0.529 232 L N 2.399 123.642 121.223 0.033 0.000 2.453 232 L HA 0.439 4.777 4.340 -0.003 0.000 0.261 232 L C -2.355 174.536 176.870 0.034 0.000 1.179 232 L CA -1.960 52.894 54.840 0.023 0.000 0.813 232 L CB -0.519 41.549 42.059 0.014 0.000 1.110 232 L HN -0.019 nan 8.230 nan 0.000 0.466 233 P HA 0.130 nan 4.420 nan 0.000 0.261 233 P C 0.675 177.995 177.300 0.033 0.000 1.183 233 P CA 0.908 64.023 63.100 0.024 0.000 0.761 233 P CB 0.436 32.143 31.700 0.011 0.000 0.785 234 G N 3.107 111.937 108.800 0.051 0.000 2.189 234 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.267 234 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.267 234 G C 0.899 175.839 174.900 0.067 0.000 0.975 234 G CA 0.160 45.293 45.100 0.055 0.000 0.644 234 G HN 0.398 nan 8.290 nan 0.000 0.537 235 M N -0.867 118.782 119.600 0.082 0.000 2.435 235 M HA 0.210 4.688 4.480 -0.003 0.000 0.265 235 M C 2.085 178.443 176.300 0.096 0.000 1.104 235 M CA 0.431 55.770 55.300 0.066 0.000 1.140 235 M CB -1.004 31.622 32.600 0.044 0.000 1.372 235 M HN 0.588 nan 8.290 nan 0.000 0.456 236 W N 3.054 124.347 121.300 -0.012 0.000 2.321 236 W HA -0.264 4.394 4.660 -0.003 0.000 0.306 236 W C 1.546 178.070 176.519 0.009 0.000 1.217 236 W CA 2.221 59.560 57.345 -0.010 0.000 1.257 236 W CB -0.176 29.280 29.460 -0.006 0.000 1.145 236 W HN 0.479 nan 8.180 nan 0.000 0.509 237 E N 0.887 121.101 120.200 0.023 0.000 2.472 237 E HA -0.203 4.145 4.350 -0.003 0.000 0.200 237 E C 1.521 178.109 176.600 -0.021 0.000 1.046 237 E CA 1.016 57.421 56.400 0.008 0.000 0.871 237 E CB -0.430 29.335 29.700 0.108 0.000 0.806 237 E HN 0.457 nan 8.360 nan 0.000 0.533 238 R N 0.009 120.451 120.500 -0.096 0.000 2.616 238 R HA 0.284 4.622 4.340 -0.003 0.000 0.427 238 R C -0.671 175.529 176.300 -0.166 0.000 1.030 238 R CA -0.418 55.620 56.100 -0.103 0.000 1.133 238 R CB 0.639 30.921 30.300 -0.031 0.000 1.444 238 R HN -0.155 nan 8.270 nan 0.000 0.578 239 T N 1.476 115.879 114.554 -0.252 0.000 2.876 239 T HA 0.484 4.832 4.350 -0.003 0.000 0.289 239 T C -0.809 173.692 174.700 -0.330 0.000 1.014 239 T CA -0.553 61.406 62.100 -0.236 0.000 0.986 239 T CB 2.205 70.985 68.868 -0.147 0.000 1.021 239 T HN 0.089 nan 8.240 nan 0.000 0.458 240 L N 2.636 123.694 121.223 -0.276 0.000 2.305 240 L HA 0.529 4.867 4.340 -0.003 0.000 0.284 240 L C -0.001 176.746 176.870 -0.205 0.000 1.013 240 L CA -0.700 53.978 54.840 -0.269 0.000 0.819 240 L CB 1.726 43.624 42.059 -0.269 0.000 1.227 240 L HN 0.598 nan 8.230 nan 0.000 0.417 241 T N 4.411 118.873 114.554 -0.154 0.000 2.779 241 T HA 0.611 4.959 4.350 -0.003 0.000 0.280 241 T C -0.170 174.450 174.700 -0.133 0.000 0.987 241 T CA -0.246 61.786 62.100 -0.113 0.000 0.966 241 T CB 1.301 70.149 68.868 -0.032 0.000 0.933 241 T HN 0.264 nan 8.240 nan 0.000 0.442 242 I N 2.321 122.768 120.570 -0.204 0.000 2.474 242 I HA 0.679 4.847 4.170 -0.003 0.000 0.294 242 I C 0.652 176.476 176.117 -0.488 0.000 1.005 242 I CA -0.536 60.572 61.300 -0.319 0.000 1.113 242 I CB 1.941 39.782 38.000 -0.264 0.000 1.289 242 I HN 0.732 nan 8.210 nan 0.000 0.436 243 G N 2.611 110.830 108.800 -0.969 0.000 2.658 243 G HA2 0.620 4.578 3.960 -0.003 0.000 0.292 243 G HA3 0.620 4.578 3.960 -0.003 0.000 0.292 243 G C -1.656 172.363 174.900 -1.469 0.000 1.320 243 G CA -0.498 43.890 45.100 -1.186 0.000 0.933 243 G HN 0.454 nan 8.290 nan 0.000 0.476 244 S N -1.041 114.070 115.700 -0.981 0.000 2.672 244 S HA 0.553 5.021 4.470 -0.003 0.000 0.291 244 S C 1.043 175.557 174.600 -0.143 0.000 1.145 244 S CA 0.405 58.273 58.200 -0.555 0.000 1.013 244 S CB 1.411 64.387 63.200 -0.373 0.000 1.017 244 S HN 1.429 nan 8.310 nan 0.000 0.487 245 A N 4.505 127.439 122.820 0.190 0.000 1.933 245 A HA 0.284 4.602 4.320 -0.003 0.000 0.218 245 A C 1.452 179.156 177.584 0.199 0.000 1.175 245 A CA 1.305 53.633 52.037 0.484 0.000 0.628 245 A CB -1.381 18.032 19.000 0.688 0.000 0.814 245 A HN 1.120 nan 8.150 nan 0.000 0.444 249 F N 2.463 122.426 119.950 0.020 0.000 2.668 249 F HA 0.529 5.054 4.527 -0.004 0.000 0.301 249 F C 0.911 176.469 175.800 -0.403 0.000 1.106 249 F CA -0.504 57.324 58.000 -0.287 0.000 1.289 249 F CB 0.187 38.858 39.000 -0.548 0.000 1.006 249 F HN -0.020 nan 8.300 nan 0.000 0.535 250 S N 1.083 116.755 115.700 -0.047 0.000 3.706 250 S HA -0.117 4.351 4.470 -0.003 0.000 0.363 250 S C 0.345 174.805 174.600 -0.233 0.000 0.999 250 S CA 0.567 58.723 58.200 -0.073 0.000 1.143 250 S CB -1.479 61.651 63.200 -0.117 0.000 0.902 250 S HN 0.605 nan 8.310 nan 0.000 0.476 251 A N 0.329 122.952 122.820 -0.328 0.000 3.370 251 A HA 0.624 4.942 4.320 -0.003 0.000 0.295 251 A C 1.130 178.516 177.584 -0.329 0.000 1.030 251 A CA 0.321 52.005 52.037 -0.587 0.000 0.883 251 A CB 0.018 18.050 19.000 -1.613 0.000 1.191 251 A HN 0.766 nan 8.150 nan 0.000 0.507 252 T N -2.653 111.833 114.554 -0.114 0.000 2.881 252 T HA -0.079 4.269 4.350 -0.003 0.000 0.270 252 T C 1.691 176.402 174.700 0.019 0.000 1.068 252 T CA 1.879 63.970 62.100 -0.016 0.000 1.131 252 T CB -0.213 68.669 68.868 0.023 0.000 0.871 252 T HN 0.743 nan 8.240 nan 0.000 0.479 253 G N -0.661 108.158 108.800 0.033 0.000 2.848 253 G HA2 0.060 4.018 3.960 -0.003 0.000 0.208 253 G HA3 0.060 4.018 3.960 -0.003 0.000 0.208 253 G C 0.916 176.022 174.900 0.344 0.000 1.152 253 G CA -0.163 45.014 45.100 0.128 0.000 0.789 253 G HN 0.490 nan 8.290 nan 0.000 0.531 254 W N 0.247 121.584 121.300 0.062 0.000 2.476 254 W HA 0.235 4.892 4.660 -0.005 0.000 0.281 254 W C 0.917 177.473 176.519 0.061 0.000 1.230 254 W CA -0.176 57.211 57.345 0.071 0.000 1.287 254 W CB 0.150 29.625 29.460 0.024 0.000 1.108 254 W HN 0.015 nan 8.180 nan 0.000 0.567 255 K N 0.025 120.600 120.400 0.291 0.000 3.257 255 K HA -0.162 4.156 4.320 -0.003 0.000 0.270 255 K C -0.788 175.938 176.600 0.209 0.000 0.984 255 K CA 0.493 56.898 56.287 0.197 0.000 0.739 255 K CB -2.112 30.474 32.500 0.143 0.000 1.351 255 K HN 0.001 nan 8.250 nan 0.000 0.463 256 V N -0.356 119.713 119.914 0.259 0.000 2.495 256 V HA 0.819 4.937 4.120 -0.003 0.000 0.298 256 V C 0.992 177.246 176.094 0.268 0.000 1.031 256 V CA -0.108 62.366 62.300 0.289 0.000 0.871 256 V CB 2.181 34.223 31.823 0.365 0.000 0.988 256 V HN 0.540 nan 8.190 nan 0.000 0.432 257 G N 2.945 111.881 108.800 0.227 0.000 2.921 257 G HA2 0.841 4.799 3.960 -0.003 0.000 0.291 257 G HA3 0.841 4.799 3.960 -0.003 0.000 0.291 257 G C -1.942 173.097 174.900 0.232 0.000 1.370 257 G CA -0.580 44.511 45.100 -0.016 0.000 0.847 257 G HN 0.979 nan 8.290 nan 0.000 0.532 258 W N -1.742 119.596 121.300 0.064 0.000 3.066 258 W HA 0.704 5.363 4.660 -0.002 0.000 0.330 258 W C -1.645 174.850 176.519 -0.042 0.000 1.253 258 W CA -1.354 56.005 57.345 0.022 0.000 1.187 258 W CB 1.112 30.589 29.460 0.028 0.000 1.434 258 W HN 0.415 nan 8.180 nan 0.000 0.572 259 V N 2.446 122.460 119.914 0.167 0.000 2.604 259 V HA 0.624 4.742 4.120 -0.003 0.000 0.305 259 V C -0.300 175.851 176.094 0.096 0.000 1.043 259 V CA -1.176 61.151 62.300 0.046 0.000 0.888 259 V CB 1.394 33.189 31.823 -0.046 0.000 0.995 259 V HN 0.591 nan 8.190 nan 0.000 0.429 260 L N 3.578 124.836 121.223 0.059 0.000 2.346 260 L HA 1.021 5.359 4.340 -0.003 0.000 0.276 260 L C 0.460 177.257 176.870 -0.122 0.000 1.006 260 L CA -0.190 54.693 54.840 0.072 0.000 0.817 260 L CB 1.868 44.038 42.059 0.185 0.000 1.272 260 L HN 0.896 nan 8.230 nan 0.000 0.421 261 G N 2.246 110.899 108.800 -0.245 0.000 2.349 261 G HA2 0.428 4.386 3.960 -0.003 0.000 0.294 261 G HA3 0.428 4.386 3.960 -0.003 0.000 0.294 261 G C -3.332 171.134 174.900 -0.722 0.000 1.380 261 G CA -0.649 43.980 45.100 -0.784 0.000 0.811 261 G HN 0.271 nan 8.290 nan 0.000 0.519 262 P HA 0.223 nan 4.420 nan 0.000 0.274 262 P C -0.030 177.117 177.300 -0.255 0.000 1.231 262 P CA 0.047 62.901 63.100 -0.410 0.000 0.790 262 P CB 1.968 33.407 31.700 -0.434 0.000 0.951 263 D N 0.803 121.170 120.400 -0.056 0.000 2.149 263 D HA -0.248 4.390 4.640 -0.003 0.000 0.198 263 D C 1.734 177.942 176.300 -0.152 0.000 0.990 263 D CA 1.410 55.354 54.000 -0.093 0.000 0.839 263 D CB -0.358 40.430 40.800 -0.020 0.000 0.948 263 D HN 0.521 nan 8.370 nan 0.000 0.460 264 H N -0.133 118.855 119.070 -0.137 0.000 2.491 264 H HA -0.043 4.511 4.556 -0.003 0.000 0.290 264 H C 1.950 177.195 175.328 -0.139 0.000 1.050 264 H CA 0.985 56.953 56.048 -0.134 0.000 1.309 264 H CB -0.343 29.376 29.762 -0.072 0.000 1.392 264 H HN 0.324 nan 8.280 nan 0.000 0.554 265 I N 0.153 120.321 120.570 -0.671 0.000 2.729 265 I HA -0.111 4.057 4.170 -0.003 0.000 0.256 265 I C 2.360 178.295 176.117 -0.304 0.000 1.115 265 I CA 0.156 61.201 61.300 -0.425 0.000 1.446 265 I CB -0.147 37.546 38.000 -0.512 0.000 1.176 265 I HN 0.026 nan 8.210 nan 0.000 0.446 266 M N 1.894 121.292 119.600 -0.337 0.000 2.202 266 M HA -0.202 4.276 4.480 -0.003 0.000 0.262 266 M C 2.298 178.408 176.300 -0.316 0.000 1.063 266 M CA 1.755 56.883 55.300 -0.287 0.000 1.097 266 M CB -1.074 31.369 32.600 -0.261 0.000 1.382 266 M HN 0.344 nan 8.290 nan 0.000 0.413 267 K N -0.824 119.346 120.400 -0.382 0.000 2.152 267 K HA -0.204 4.114 4.320 -0.003 0.000 0.206 267 K C 1.610 177.975 176.600 -0.392 0.000 1.048 267 K CA 1.519 57.551 56.287 -0.424 0.000 0.933 267 K CB -0.637 31.596 32.500 -0.445 0.000 0.721 267 K HN 0.386 nan 8.250 nan 0.000 0.447 268 H N 0.618 119.599 119.070 -0.148 0.000 2.395 268 H HA 0.016 4.570 4.556 -0.003 0.000 0.299 268 H C 2.178 177.438 175.328 -0.112 0.000 1.070 268 H CA 1.073 57.051 56.048 -0.116 0.000 1.356 268 H CB -0.127 29.566 29.762 -0.116 0.000 1.401 268 H HN 0.107 nan 8.280 nan 0.000 0.524 269 L N 0.742 121.934 121.223 -0.051 0.000 2.083 269 L HA -0.115 4.223 4.340 -0.003 0.000 0.209 269 L C 2.677 179.517 176.870 -0.050 0.000 1.083 269 L CA 1.259 56.062 54.840 -0.061 0.000 0.752 269 L CB -0.389 41.608 42.059 -0.103 0.000 0.899 269 L HN 0.082 nan 8.230 nan 0.000 0.433 270 R N -1.136 119.255 120.500 -0.182 0.000 2.096 270 R HA -0.137 4.201 4.340 -0.003 0.000 0.235 270 R C 2.165 178.484 176.300 0.032 0.000 1.127 270 R CA 1.788 57.747 56.100 -0.235 0.000 0.968 270 R CB -0.881 28.959 30.300 -0.767 0.000 0.861 270 R HN 0.365 nan 8.270 nan 0.000 0.440 271 T N 0.866 115.420 114.554 -0.000 0.000 2.720 271 T HA -0.113 4.235 4.350 -0.003 0.000 0.268 271 T C 2.031 176.781 174.700 0.084 0.000 1.037 271 T CA 1.430 63.566 62.100 0.060 0.000 1.144 271 T CB -0.204 68.700 68.868 0.060 0.000 0.864 271 T HN 0.005 nan 8.240 nan 0.000 0.444 272 V N 1.175 121.134 119.914 0.075 0.000 2.295 272 V HA -0.223 3.895 4.120 -0.003 0.000 0.246 272 V C 2.376 178.550 176.094 0.133 0.000 1.049 272 V CA 1.778 64.125 62.300 0.079 0.000 1.024 272 V CB -0.744 31.099 31.823 0.033 0.000 0.648 272 V HN 0.632 nan 8.190 nan 0.000 0.447 273 H N 1.015 120.133 119.070 0.079 0.000 2.319 273 H HA -0.219 4.335 4.556 -0.003 0.000 0.299 273 H C 2.468 177.827 175.328 0.051 0.000 1.092 273 H CA 2.261 58.370 56.048 0.102 0.000 1.302 273 H CB 0.029 29.878 29.762 0.145 0.000 1.373 273 H HN 0.683 nan 8.280 nan 0.000 0.497 274 Q N -0.320 119.527 119.800 0.079 0.000 2.364 274 Q HA -0.064 4.274 4.340 -0.003 0.000 0.207 274 Q C 0.726 176.750 176.000 0.039 0.000 0.970 274 Q CA 1.066 56.794 55.803 -0.126 0.000 0.888 274 Q CB 0.027 28.706 28.738 -0.098 0.000 0.951 274 Q HN 0.330 nan 8.270 nan 0.000 0.469 275 N N 0.391 119.129 118.700 0.064 0.000 2.251 275 N HA 0.068 4.806 4.740 -0.003 0.000 0.217 275 N C 0.293 175.851 175.510 0.081 0.000 1.124 275 N CA 0.714 53.816 53.050 0.087 0.000 0.843 275 N CB 1.196 39.731 38.487 0.081 0.000 1.024 275 N HN 0.436 nan 8.380 nan 0.000 0.501 276 S N -1.099 114.632 115.700 0.052 0.000 3.889 276 S HA 0.033 4.501 4.470 -0.003 0.000 0.185 276 S C 1.534 176.149 174.600 0.025 0.000 0.937 276 S CA 0.294 58.536 58.200 0.070 0.000 0.985 276 S CB -0.399 62.889 63.200 0.147 0.000 1.299 276 S HN -0.059 nan 8.310 nan 0.000 0.673 277 V N -2.253 117.618 119.914 -0.072 0.000 3.431 277 V HA 0.440 4.558 4.120 -0.003 0.000 0.253 277 V C 1.410 177.481 176.094 -0.038 0.000 1.184 277 V CA 0.810 63.081 62.300 -0.047 0.000 1.104 277 V CB -0.714 31.091 31.823 -0.030 0.000 0.799 277 V HN 0.600 nan 8.190 nan 0.000 0.462 278 F N 0.117 119.792 119.950 -0.458 0.000 2.565 278 F HA -0.310 4.214 4.527 -0.004 0.000 0.684 278 F C 0.863 176.341 175.800 -0.536 0.000 0.487 278 F CA 2.452 60.133 58.000 -0.532 0.000 0.725 278 F CB -0.841 37.835 39.000 -0.540 0.000 1.613 278 F HN 0.466 nan 8.300 nan 0.000 0.264 279 H N -1.198 117.968 119.070 0.159 0.000 2.690 279 H HA 0.530 5.083 4.556 -0.004 0.000 0.368 279 H C -0.586 174.865 175.328 0.205 0.000 1.150 279 H CA -0.533 55.632 56.048 0.196 0.000 1.174 279 H CB 1.367 31.236 29.762 0.178 0.000 1.684 279 H HN 0.129 nan 8.280 nan 0.000 0.538 280 C N 2.396 121.920 119.300 0.374 0.000 2.351 280 C HA 0.289 4.747 4.460 -0.003 0.000 0.359 280 C C -1.791 173.334 174.990 0.225 0.000 1.193 280 C CA -1.207 57.981 59.018 0.283 0.000 2.270 280 C CB 0.659 28.561 27.740 0.270 0.000 2.369 280 C HN 0.598 nan 8.230 nan 0.000 0.553 281 P HA 0.115 nan 4.420 nan 0.000 0.266 281 P C 0.524 177.841 177.300 0.028 0.000 1.195 281 P CA 0.485 63.639 63.100 0.089 0.000 0.768 281 P CB 0.378 32.114 31.700 0.061 0.000 0.838 282 T N 1.124 115.670 114.554 -0.013 0.000 2.770 282 T HA -0.134 4.214 4.350 -0.003 0.000 0.263 282 T C 1.617 176.141 174.700 -0.293 0.000 1.039 282 T CA 1.431 63.451 62.100 -0.132 0.000 1.142 282 T CB -0.290 68.520 68.868 -0.097 0.000 0.868 282 T HN 0.495 nan 8.240 nan 0.000 0.435 283 Q N 1.067 120.755 119.800 -0.186 0.000 2.083 283 Q HA -0.046 4.292 4.340 -0.003 0.000 0.198 283 Q C 2.744 178.503 176.000 -0.402 0.000 0.969 283 Q CA 1.516 57.203 55.803 -0.194 0.000 0.838 283 Q CB -0.173 28.579 28.738 0.023 0.000 0.900 283 Q HN 0.615 nan 8.270 nan 0.000 0.436 284 S N 0.666 116.049 115.700 -0.529 0.000 2.382 284 S HA -0.239 4.230 4.470 -0.003 0.000 0.228 284 S C 1.890 176.177 174.600 -0.520 0.000 1.027 284 S CA 1.061 58.661 58.200 -1.000 0.000 0.991 284 S CB -0.323 62.454 63.200 -0.704 0.000 0.823 284 S HN 0.323 nan 8.310 nan 0.000 0.469 285 Q N 1.313 120.954 119.800 -0.265 0.000 2.096 285 Q HA -0.051 4.287 4.340 -0.003 0.000 0.204 285 Q C 2.663 178.605 176.000 -0.097 0.000 0.982 285 Q CA 1.531 57.289 55.803 -0.074 0.000 0.850 285 Q CB -0.601 28.148 28.738 0.017 0.000 0.901 285 Q HN 0.780 nan 8.270 nan 0.000 0.422 286 A N 1.133 123.725 122.820 -0.380 0.000 1.902 286 A HA -0.147 4.172 4.320 -0.003 0.000 0.217 286 A C 2.313 179.836 177.584 -0.101 0.000 1.181 286 A CA 1.638 53.542 52.037 -0.222 0.000 0.623 286 A CB -0.783 17.995 19.000 -0.368 0.000 0.818 286 A HN 0.412 nan 8.150 nan 0.000 0.443 287 A N -0.524 122.123 122.820 -0.289 0.000 1.877 287 A HA -0.030 4.288 4.320 -0.003 0.000 0.216 287 A C 2.235 179.747 177.584 -0.120 0.000 1.186 287 A CA 1.885 53.735 52.037 -0.311 0.000 0.620 287 A CB -0.989 17.490 19.000 -0.867 0.000 0.822 287 A HN 0.419 nan 8.150 nan 0.000 0.443 288 V N -0.117 119.784 119.914 -0.023 0.000 2.343 288 V HA -0.249 3.869 4.120 -0.003 0.000 0.247 288 V C 3.055 179.276 176.094 0.211 0.000 1.051 288 V CA 1.921 64.332 62.300 0.186 0.000 1.036 288 V CB -1.325 30.742 31.823 0.407 0.000 0.654 288 V HN 0.626 nan 8.190 nan 0.000 0.451 289 A N -0.205 122.744 122.820 0.214 0.000 1.883 289 A HA -0.306 4.012 4.320 -0.003 0.000 0.217 289 A C 2.303 179.971 177.584 0.141 0.000 1.186 289 A CA 2.171 54.344 52.037 0.226 0.000 0.624 289 A CB -0.561 18.580 19.000 0.235 0.000 0.822 289 A HN 0.640 nan 8.150 nan 0.000 0.444 290 E N -0.199 120.047 120.200 0.078 0.000 2.110 290 E HA -0.135 4.213 4.350 -0.003 0.000 0.193 290 E C 2.086 178.678 176.600 -0.014 0.000 0.988 290 E CA 1.289 57.714 56.400 0.042 0.000 0.804 290 E CB -0.081 29.657 29.700 0.062 0.000 0.745 290 E HN 0.565 nan 8.360 nan 0.000 0.458 291 S N 0.011 115.638 115.700 -0.122 0.000 2.368 291 S HA -0.110 4.358 4.470 -0.003 0.000 0.225 291 S C 1.525 175.975 174.600 -0.251 0.000 1.030 291 S CA 0.966 58.973 58.200 -0.321 0.000 0.999 291 S CB -0.349 62.127 63.200 -1.207 0.000 0.844 291 S HN 0.276 nan 8.310 nan 0.000 0.459 292 F N 1.919 121.849 119.950 -0.034 0.000 2.171 292 F HA -0.044 4.481 4.527 -0.003 0.000 0.300 292 F C 2.359 178.007 175.800 -0.254 0.000 1.090 292 F CA 0.865 58.828 58.000 -0.062 0.000 1.293 292 F CB -0.579 38.391 39.000 -0.050 0.000 1.013 292 F HN 0.230 nan 8.300 nan 0.000 0.486 293 E N -0.510 119.695 120.200 0.009 0.000 2.110 293 E HA -0.229 4.119 4.350 -0.003 0.000 0.193 293 E C 2.417 178.934 176.600 -0.138 0.000 0.988 293 E CA 0.786 57.149 56.400 -0.062 0.000 0.804 293 E CB -0.168 29.517 29.700 -0.024 0.000 0.745 293 E HN 0.123 nan 8.360 nan 0.000 0.458 294 R N 1.004 121.386 120.500 -0.197 0.000 2.073 294 R HA -0.149 4.189 4.340 -0.003 0.000 0.234 294 R C 1.764 177.820 176.300 -0.407 0.000 1.134 294 R CA 1.274 57.172 56.100 -0.336 0.000 0.952 294 R CB -0.020 29.952 30.300 -0.546 0.000 0.850 294 R HN 0.147 nan 8.270 nan 0.000 0.433 295 E N 0.452 120.379 120.200 -0.455 0.000 2.152 295 E HA -0.173 4.175 4.350 -0.003 0.000 0.192 295 E C 1.852 178.292 176.600 -0.266 0.000 0.983 295 E CA 0.673 56.770 56.400 -0.506 0.000 0.818 295 E CB -0.097 29.089 29.700 -0.857 0.000 0.758 295 E HN 0.458 nan 8.360 nan 0.000 0.467 296 Q N 0.286 119.914 119.800 -0.287 0.000 2.079 296 Q HA -0.146 4.192 4.340 -0.003 0.000 0.200 296 Q C 2.184 178.194 176.000 0.016 0.000 0.974 296 Q CA 0.830 56.560 55.803 -0.121 0.000 0.840 296 Q CB -0.019 28.619 28.738 -0.166 0.000 0.898 296 Q HN 0.138 nan 8.270 nan 0.000 0.430 297 L N 0.308 121.500 121.223 -0.053 0.000 2.141 297 L HA -0.072 4.266 4.340 -0.003 0.000 0.209 297 L C 1.383 178.252 176.870 -0.001 0.000 1.094 297 L CA 1.587 56.411 54.840 -0.026 0.000 0.763 297 L CB -0.038 41.982 42.059 -0.066 0.000 0.908 297 L HN 0.248 nan 8.230 nan 0.000 0.437 298 L N -1.110 120.093 121.223 -0.033 0.000 2.791 298 L HA 0.137 4.475 4.340 -0.003 0.000 0.239 298 L C 0.017 176.920 176.870 0.055 0.000 1.203 298 L CA -0.645 54.179 54.840 -0.027 0.000 1.002 298 L CB -0.374 41.612 42.059 -0.123 0.000 1.295 298 L HN 0.034 nan 8.230 nan 0.000 0.504 299 F N 2.168 122.119 119.950 0.003 0.000 2.593 299 F HA -0.028 4.497 4.527 -0.004 0.000 0.393 299 F C 1.436 177.296 175.800 0.099 0.000 1.037 299 F CA 0.340 58.398 58.000 0.098 0.000 1.195 299 F CB -0.029 39.087 39.000 0.193 0.000 1.034 299 F HN 0.194 nan 8.300 nan 0.000 0.552 300 R N 0.917 121.120 120.500 -0.495 0.000 3.922 300 R HA -0.213 4.125 4.340 -0.003 0.000 0.447 300 R C -0.231 175.993 176.300 -0.127 0.000 1.035 300 R CA 0.917 56.797 56.100 -0.366 0.000 1.289 300 R CB -1.275 28.788 30.300 -0.395 0.000 1.906 300 R HN 0.603 nan 8.270 nan 0.000 0.540 301 Q N 0.196 119.955 119.800 -0.069 0.000 2.260 301 Q HA 0.192 4.530 4.340 -0.003 0.000 0.242 301 Q C -1.603 174.386 176.000 -0.019 0.000 0.932 301 Q CA -1.952 53.834 55.803 -0.030 0.000 0.891 301 Q CB 0.583 29.311 28.738 -0.017 0.000 1.222 301 Q HN -0.108 nan 8.270 nan 0.000 0.453 302 P HA -0.146 nan 4.420 nan 0.000 0.219 302 P C 0.949 178.260 177.300 0.018 0.000 1.146 302 P CA 1.475 64.581 63.100 0.009 0.000 0.808 302 P CB 0.256 31.962 31.700 0.010 0.000 0.779 303 S N -2.000 113.703 115.700 0.004 0.000 2.593 303 S HA 0.061 4.529 4.470 -0.003 0.000 0.217 303 S C 0.902 175.500 174.600 -0.003 0.000 0.966 303 S CA -0.286 57.919 58.200 0.009 0.000 0.914 303 S CB -1.073 62.122 63.200 -0.008 0.000 0.776 303 S HN 0.170 nan 8.310 nan 0.000 0.523 304 S N 0.631 116.318 115.700 -0.021 0.000 2.576 304 S HA 0.284 4.752 4.470 -0.003 0.000 0.276 304 S C 0.526 175.160 174.600 0.057 0.000 1.339 304 S CA -0.649 57.512 58.200 -0.064 0.000 1.039 304 S CB 0.270 63.416 63.200 -0.092 0.000 0.902 304 S HN 0.306 nan 8.310 nan 0.000 0.516 305 Y N 2.468 122.702 120.300 -0.110 0.000 2.242 305 Y HA -0.019 4.529 4.550 -0.004 0.000 0.291 305 Y C 1.344 177.415 175.900 0.284 0.000 1.137 305 Y CA 1.229 59.400 58.100 0.118 0.000 1.181 305 Y CB -0.339 38.248 38.460 0.213 0.000 0.989 305 Y HN 0.758 nan 8.280 nan 0.000 0.527 306 F N -1.720 118.294 119.950 0.106 0.000 2.604 306 F HA -0.069 4.456 4.527 -0.004 0.000 0.298 306 F C 2.139 177.999 175.800 0.099 0.000 1.131 306 F CA 0.254 58.279 58.000 0.041 0.000 1.457 306 F CB -1.184 37.718 39.000 -0.164 0.000 1.095 306 F HN -0.066 nan 8.300 nan 0.000 0.574 307 V N -0.713 119.333 119.914 0.220 0.000 2.436 307 V HA -0.146 3.972 4.120 -0.003 0.000 0.240 307 V C 2.199 178.365 176.094 0.121 0.000 1.040 307 V CA 1.195 63.580 62.300 0.142 0.000 1.052 307 V CB -0.477 31.389 31.823 0.072 0.000 0.707 307 V HN 0.176 nan 8.190 nan 0.000 0.469 308 Q N -0.913 118.952 119.800 0.108 0.000 2.079 308 Q HA -0.187 4.151 4.340 -0.003 0.000 0.200 308 Q C 2.165 178.217 176.000 0.087 0.000 0.974 308 Q CA 1.920 57.780 55.803 0.095 0.000 0.840 308 Q CB -0.220 28.591 28.738 0.122 0.000 0.898 308 Q HN 0.596 nan 8.270 nan 0.000 0.430 309 F N 2.326 122.171 119.950 -0.174 0.000 2.113 309 F HA -0.062 4.463 4.527 -0.004 0.000 0.297 309 F C -0.945 174.855 175.800 -0.001 0.000 1.103 309 F CA 0.636 58.484 58.000 -0.254 0.000 1.248 309 F CB -1.062 37.430 39.000 -0.847 0.000 0.999 309 F HN 0.010 nan 8.300 nan 0.000 0.475 310 P HA -0.184 nan 4.420 nan 0.000 0.220 310 P C 1.275 178.645 177.300 0.117 0.000 1.148 310 P CA 1.667 64.812 63.100 0.074 0.000 0.803 310 P CB -0.242 31.551 31.700 0.154 0.000 0.782 311 Q N -0.254 119.584 119.800 0.064 0.000 2.079 311 Q HA -0.093 4.245 4.340 -0.003 0.000 0.200 311 Q C 2.373 178.357 176.000 -0.027 0.000 0.974 311 Q CA 1.702 57.531 55.803 0.043 0.000 0.840 311 Q CB -0.683 28.081 28.738 0.044 0.000 0.898 311 Q HN 0.184 nan 8.270 nan 0.000 0.430 312 A N 0.709 123.490 122.820 -0.065 0.000 1.902 312 A HA -0.171 4.147 4.320 -0.003 0.000 0.217 312 A C 2.011 179.501 177.584 -0.157 0.000 1.181 312 A CA 1.309 53.286 52.037 -0.100 0.000 0.623 312 A CB -0.310 18.641 19.000 -0.082 0.000 0.818 312 A HN 0.237 nan 8.150 nan 0.000 0.443 313 M N -0.749 118.710 119.600 -0.235 0.000 2.319 313 M HA -0.084 4.394 4.480 -0.003 0.000 0.265 313 M C 2.169 178.308 176.300 -0.269 0.000 1.068 313 M CA 1.372 56.568 55.300 -0.172 0.000 1.118 313 M CB -1.263 31.224 32.600 -0.189 0.000 1.395 313 M HN 0.702 nan 8.290 nan 0.000 0.435 314 Q N 0.537 120.149 119.800 -0.314 0.000 2.124 314 Q HA -0.153 4.185 4.340 -0.003 0.000 0.202 314 Q C 2.046 177.817 176.000 -0.381 0.000 0.977 314 Q CA 1.441 56.925 55.803 -0.532 0.000 0.850 314 Q CB 0.140 28.748 28.738 -0.216 0.000 0.901 314 Q HN 0.453 nan 8.270 nan 0.000 0.429 315 R N -0.720 119.650 120.500 -0.218 0.000 2.092 315 R HA -0.087 4.251 4.340 -0.003 0.000 0.231 315 R C 2.495 178.713 176.300 -0.138 0.000 1.119 315 R CA 1.315 57.327 56.100 -0.146 0.000 0.970 315 R CB -0.359 29.893 30.300 -0.080 0.000 0.864 315 R HN 0.355 nan 8.270 nan 0.000 0.440 316 C N 0.338 119.548 119.300 -0.150 0.000 2.429 316 C HA -0.063 4.395 4.460 -0.003 0.000 0.277 316 C C 2.723 177.558 174.990 -0.259 0.000 1.262 316 C CA 0.450 59.407 59.018 -0.102 0.000 1.733 316 C CB -0.891 26.860 27.740 0.018 0.000 2.010 316 C HN 0.490 nan 8.230 nan 0.000 0.483 317 R N 1.164 121.251 120.500 -0.689 0.000 2.083 317 R HA -0.175 4.163 4.340 -0.003 0.000 0.237 317 R C 1.640 177.620 176.300 -0.533 0.000 1.137 317 R CA 2.308 57.714 56.100 -1.158 0.000 0.951 317 R CB -0.517 28.747 30.300 -1.726 0.000 0.851 317 R HN 0.476 nan 8.270 nan 0.000 0.434 318 D N -0.828 119.348 120.400 -0.373 0.000 2.117 318 D HA -0.178 4.460 4.640 -0.003 0.000 0.197 318 D C 1.762 178.005 176.300 -0.094 0.000 0.987 318 D CA 1.417 55.291 54.000 -0.209 0.000 0.829 318 D CB -0.531 40.170 40.800 -0.165 0.000 0.961 318 D HN 0.546 nan 8.370 nan 0.000 0.460 319 H N -0.157 118.807 119.070 -0.176 0.000 2.319 319 H HA -0.083 4.472 4.556 -0.003 0.000 0.299 319 H C 2.238 177.496 175.328 -0.117 0.000 1.092 319 H CA 1.402 57.379 56.048 -0.119 0.000 1.302 319 H CB 0.006 29.713 29.762 -0.090 0.000 1.373 319 H HN 0.018 nan 8.280 nan 0.000 0.497 320 M N 0.121 119.727 119.600 0.010 0.000 2.175 320 M HA -0.113 4.365 4.480 -0.003 0.000 0.264 320 M C 1.996 178.240 176.300 -0.093 0.000 1.063 320 M CA 1.379 56.638 55.300 -0.069 0.000 1.119 320 M CB 0.055 32.605 32.600 -0.084 0.000 1.377 320 M HN 0.370 nan 8.290 nan 0.000 0.415 321 I N -0.396 120.109 120.570 -0.108 0.000 2.179 321 I HA -0.330 3.838 4.170 -0.003 0.000 0.242 321 I C 2.642 178.718 176.117 -0.068 0.000 1.088 321 I CA 1.377 62.619 61.300 -0.096 0.000 1.357 321 I CB -0.494 37.440 38.000 -0.110 0.000 1.051 321 I HN 0.356 nan 8.210 nan 0.000 0.409 322 R N 0.543 121.011 120.500 -0.053 0.000 2.073 322 R HA -0.148 4.190 4.340 -0.003 0.000 0.234 322 R C 2.426 178.703 176.300 -0.038 0.000 1.134 322 R CA 1.925 57.997 56.100 -0.046 0.000 0.952 322 R CB -0.106 30.159 30.300 -0.057 0.000 0.850 322 R HN 0.200 nan 8.270 nan 0.000 0.433 323 S N 0.966 116.663 115.700 -0.005 0.000 2.368 323 S HA -0.076 4.392 4.470 -0.003 0.000 0.225 323 S C 1.856 176.412 174.600 -0.073 0.000 1.030 323 S CA 1.157 59.355 58.200 -0.005 0.000 0.999 323 S CB -0.153 63.090 63.200 0.070 0.000 0.844 323 S HN 0.297 nan 8.310 nan 0.000 0.459 324 L N 1.306 122.456 121.223 -0.122 0.000 2.201 324 L HA -0.100 4.238 4.340 -0.003 0.000 0.212 324 L C 2.511 179.310 176.870 -0.119 0.000 1.105 324 L CA 0.905 55.639 54.840 -0.176 0.000 0.775 324 L CB -0.529 41.351 42.059 -0.297 0.000 0.913 324 L HN 0.358 nan 8.230 nan 0.000 0.440 325 Q N -0.259 119.493 119.800 -0.081 0.000 2.291 325 Q HA -0.160 4.178 4.340 -0.003 0.000 0.206 325 Q C 2.381 178.338 176.000 -0.073 0.000 0.976 325 Q CA 1.560 57.330 55.803 -0.054 0.000 0.875 325 Q CB -0.091 28.623 28.738 -0.039 0.000 0.927 325 Q HN 0.626 nan 8.270 nan 0.000 0.450 326 S N -0.700 114.944 115.700 -0.094 0.000 2.442 326 S HA -0.063 4.405 4.470 -0.003 0.000 0.236 326 S C 1.586 176.097 174.600 -0.147 0.000 1.007 326 S CA 0.823 58.965 58.200 -0.097 0.000 0.965 326 S CB 0.087 63.239 63.200 -0.079 0.000 0.773 326 S HN 0.151 nan 8.310 nan 0.000 0.504 327 V N 0.601 120.378 119.914 -0.229 0.000 3.427 327 V HA 0.523 4.641 4.120 -0.003 0.000 0.305 327 V C 1.520 177.554 176.094 -0.099 0.000 1.412 327 V CA 0.243 62.330 62.300 -0.354 0.000 1.086 327 V CB -0.439 30.765 31.823 -1.031 0.000 0.964 327 V HN 0.702 nan 8.190 nan 0.000 0.439 328 G N 0.739 109.510 108.800 -0.048 0.000 2.157 328 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.239 328 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.239 328 G C 0.081 175.066 174.900 0.142 0.000 0.982 328 G CA -0.072 45.015 45.100 -0.021 0.000 0.650 328 G HN 0.428 nan 8.290 nan 0.000 0.527 329 L N 0.334 121.687 121.223 0.218 0.000 2.426 329 L HA 0.399 4.737 4.340 -0.003 0.000 0.271 329 L C 0.714 177.662 176.870 0.129 0.000 1.169 329 L CA 0.091 55.079 54.840 0.247 0.000 0.836 329 L CB 0.727 42.897 42.059 0.185 0.000 1.112 329 L HN 0.042 nan 8.230 nan 0.000 0.465 330 K N 4.042 124.534 120.400 0.152 0.000 2.414 330 K HA 0.357 4.675 4.320 -0.003 0.000 0.251 330 K C -2.472 174.222 176.600 0.157 0.000 1.037 330 K CA -1.778 54.583 56.287 0.123 0.000 0.980 330 K CB 1.089 33.660 32.500 0.119 0.000 1.280 330 K HN 0.213 nan 8.250 nan 0.000 0.451 331 P HA 0.120 nan 4.420 nan 0.000 0.271 331 P C -0.609 176.772 177.300 0.135 0.000 1.218 331 P CA -0.363 62.809 63.100 0.121 0.000 0.780 331 P CB 0.575 32.303 31.700 0.046 0.000 0.901 332 I N 3.126 123.786 120.570 0.149 0.000 2.330 332 I HA 0.232 4.400 4.170 -0.003 0.000 0.289 332 I C 0.337 176.489 176.117 0.059 0.000 1.001 332 I CA -0.292 61.087 61.300 0.131 0.000 1.193 332 I CB 0.391 38.475 38.000 0.140 0.000 1.345 332 I HN 0.196 nan 8.210 nan 0.000 0.461 333 I N 9.399 129.995 120.570 0.042 0.000 2.581 333 I HA 0.118 4.286 4.170 -0.003 0.000 0.285 333 I C -1.910 174.204 176.117 -0.005 0.000 1.129 333 I CA -1.308 59.993 61.300 0.002 0.000 1.397 333 I CB 0.078 38.075 38.000 -0.005 0.000 1.399 333 I HN 0.334 nan 8.210 nan 0.000 0.537 334 P HA 0.180 nan 4.420 nan 0.000 0.282 334 P C -0.691 176.661 177.300 0.086 0.000 1.249 334 P CA -0.497 62.633 63.100 0.049 0.000 0.806 334 P CB 1.447 33.249 31.700 0.171 0.000 0.984 335 Q N 0.586 120.384 119.800 -0.004 0.000 2.408 335 Q HA 0.348 4.686 4.340 -0.003 0.000 0.205 335 Q C 0.977 176.981 176.000 0.006 0.000 0.919 335 Q CA 0.594 56.347 55.803 -0.084 0.000 0.932 335 Q CB 0.185 28.611 28.738 -0.519 0.000 1.058 335 Q HN 0.751 nan 8.270 nan 0.000 0.517 336 G N -1.464 107.373 108.800 0.062 0.000 2.548 336 G HA2 0.527 4.485 3.960 -0.003 0.000 0.301 336 G HA3 0.527 4.485 3.960 -0.003 0.000 0.301 336 G C -1.135 173.797 174.900 0.053 0.000 1.349 336 G CA -0.126 44.898 45.100 -0.127 0.000 0.792 336 G HN 0.505 nan 8.290 nan 0.000 0.481 337 S N -2.281 113.362 115.700 -0.094 0.000 3.976 337 S HA -0.219 4.249 4.470 -0.003 0.000 0.652 337 S C 0.236 174.680 174.600 -0.259 0.000 1.522 337 S CA 0.568 58.532 58.200 -0.394 0.000 1.667 337 S CB -1.097 61.806 63.200 -0.494 0.000 0.332 337 S HN 1.662 nan 8.310 nan 0.000 1.594 338 Y N 0.784 120.429 120.300 -1.090 0.000 2.529 338 Y HA 0.430 4.977 4.550 -0.004 0.000 0.290 338 Y C 0.822 175.676 175.900 -1.743 0.000 1.177 338 Y CA -0.562 56.705 58.100 -1.388 0.000 1.305 338 Y CB -0.599 36.852 38.460 -1.682 0.000 1.047 338 Y HN 0.471 nan 8.280 nan 0.000 0.522 339 F N 0.033 119.756 119.950 -0.379 0.000 2.561 339 F HA 0.586 5.111 4.527 -0.004 0.000 0.321 339 F C -0.436 175.475 175.800 0.186 0.000 1.065 339 F CA -1.901 56.004 58.000 -0.159 0.000 0.934 339 F CB 1.564 40.472 39.000 -0.154 0.000 1.215 339 F HN -0.336 nan 8.300 nan 0.000 0.471 340 L N 1.463 122.968 121.223 0.470 0.000 2.371 340 L HA 0.862 5.200 4.340 -0.003 0.000 0.262 340 L C -0.857 176.189 176.870 0.295 0.000 1.006 340 L CA -1.194 53.852 54.840 0.343 0.000 0.818 340 L CB 1.801 44.054 42.059 0.324 0.000 1.354 340 L HN 0.619 nan 8.230 nan 0.000 0.415 341 I N -0.785 119.893 120.570 0.181 0.000 2.607 341 I HA 0.912 5.080 4.170 -0.003 0.000 0.305 341 I C -0.270 176.031 176.117 0.306 0.000 0.995 341 I CA -0.405 61.028 61.300 0.222 0.000 1.148 341 I CB 2.177 40.218 38.000 0.069 0.000 1.323 341 I HN 0.849 nan 8.210 nan 0.000 0.461 342 T N -0.034 114.763 114.554 0.405 0.000 2.829 342 T HA 0.320 4.668 4.350 -0.003 0.000 0.280 342 T C -0.512 174.419 174.700 0.385 0.000 0.999 342 T CA -0.715 61.609 62.100 0.373 0.000 0.983 342 T CB 1.653 70.746 68.868 0.374 0.000 0.968 342 T HN 0.668 nan 8.240 nan 0.000 0.446 343 D N 2.138 122.744 120.400 0.344 0.000 2.348 343 D HA 0.126 4.764 4.640 -0.003 0.000 0.253 343 D C 1.020 177.396 176.300 0.127 0.000 1.161 343 D CA -0.722 53.388 54.000 0.183 0.000 0.876 343 D CB 0.636 41.567 40.800 0.218 0.000 1.160 343 D HN 0.733 nan 8.370 nan 0.000 0.459 344 I N 0.835 121.428 120.570 0.038 0.000 3.914 344 I HA 0.080 4.248 4.170 -0.003 0.000 0.333 344 I C 1.420 177.562 176.117 0.042 0.000 1.449 344 I CA -0.411 60.913 61.300 0.039 0.000 1.135 344 I CB 0.099 37.890 38.000 -0.349 0.000 1.073 344 I HN 0.146 nan 8.210 nan 0.000 0.401 345 S N 0.520 116.199 115.700 -0.034 0.000 2.402 345 S HA -0.223 4.245 4.470 -0.003 0.000 0.233 345 S C 1.319 175.824 174.600 -0.158 0.000 1.030 345 S CA 1.671 59.764 58.200 -0.177 0.000 1.003 345 S CB -0.542 62.482 63.200 -0.295 0.000 0.813 345 S HN 0.513 nan 8.310 nan 0.000 0.477 346 D N 0.960 121.290 120.400 -0.116 0.000 2.178 346 D HA 0.050 4.688 4.640 -0.003 0.000 0.202 346 D C 1.420 177.574 176.300 -0.243 0.000 0.974 346 D CA 0.818 54.696 54.000 -0.204 0.000 0.841 346 D CB -0.458 40.183 40.800 -0.264 0.000 0.953 346 D HN 0.499 nan 8.370 nan 0.000 0.478 347 F N 1.068 120.976 119.950 -0.070 0.000 2.163 347 F HA 0.000 4.526 4.527 -0.002 0.000 0.297 347 F C 2.368 178.122 175.800 -0.075 0.000 1.094 347 F CA 0.745 58.746 58.000 0.001 0.000 1.290 347 F CB -0.167 38.869 39.000 0.060 0.000 1.017 347 F HN -0.164 nan 8.300 nan 0.000 0.483 348 K N 0.300 120.623 120.400 -0.128 0.000 2.097 348 K HA -0.204 4.115 4.320 -0.003 0.000 0.206 348 K C 2.303 178.680 176.600 -0.371 0.000 1.049 348 K CA 1.219 57.108 56.287 -0.664 0.000 0.933 348 K CB -0.012 31.966 32.500 -0.870 0.000 0.717 348 K HN 0.063 nan 8.250 nan 0.000 0.442 349 R N 0.663 121.019 120.500 -0.241 0.000 2.062 349 R HA -0.045 4.293 4.340 -0.003 0.000 0.231 349 R C 1.941 178.165 176.300 -0.127 0.000 1.136 349 R CA 1.757 57.748 56.100 -0.182 0.000 0.948 349 R CB 0.145 30.345 30.300 -0.168 0.000 0.845 349 R HN 0.080 nan 8.270 nan 0.000 0.430 350 K N -1.002 119.336 120.400 -0.104 0.000 2.243 350 K HA 0.037 4.355 4.320 -0.003 0.000 0.201 350 K C 0.759 177.347 176.600 -0.018 0.000 1.051 350 K CA 0.703 56.952 56.287 -0.063 0.000 0.970 350 K CB 0.318 32.770 32.500 -0.080 0.000 0.755 350 K HN 0.155 nan 8.250 nan 0.000 0.465 351 M N 1.820 121.427 119.600 0.012 0.000 2.952 351 M HA 0.152 4.630 4.480 -0.003 0.000 0.259 351 M C -2.299 174.053 176.300 0.086 0.000 1.306 351 M CA -1.704 53.621 55.300 0.043 0.000 0.626 351 M CB 1.168 33.796 32.600 0.047 0.000 1.423 351 M HN -0.177 nan 8.290 nan 0.000 0.459 352 P HA -0.000 nan 4.420 nan 0.000 0.225 352 P C -0.573 176.798 177.300 0.118 0.000 1.156 352 P CA 0.981 64.069 63.100 -0.020 0.000 0.787 352 P CB 0.135 31.788 31.700 -0.079 0.000 0.802 353 D N 0.804 121.255 120.400 0.086 0.000 2.540 353 D HA 0.276 4.914 4.640 -0.003 0.000 0.251 353 D C 0.183 176.516 176.300 0.056 0.000 1.159 353 D CA -0.112 53.929 54.000 0.068 0.000 0.974 353 D CB 0.406 41.225 40.800 0.031 0.000 0.996 353 D HN 0.183 nan 8.370 nan 0.000 0.512 354 L N 2.080 123.349 121.223 0.076 0.000 2.343 354 L HA 0.383 4.721 4.340 -0.003 0.000 0.275 354 L C -1.760 175.115 176.870 0.009 0.000 1.056 354 L CA -1.737 53.102 54.840 -0.002 0.000 0.804 354 L CB 0.971 42.968 42.059 -0.104 0.000 1.203 354 L HN -0.013 nan 8.230 nan 0.000 0.440 355 P HA 0.353 nan 4.420 nan 0.000 0.271 355 P C -0.338 176.963 177.300 0.001 0.000 1.218 355 P CA 0.003 63.110 63.100 0.012 0.000 0.780 355 P CB 1.290 33.001 31.700 0.020 0.000 0.901 356 G N -0.329 108.472 108.800 0.001 0.000 2.322 356 G HA2 0.491 4.449 3.960 -0.003 0.000 0.295 356 G HA3 0.491 4.449 3.960 -0.003 0.000 0.295 356 G C -1.464 173.431 174.900 -0.007 0.000 1.369 356 G CA -0.215 44.882 45.100 -0.005 0.000 0.821 356 G HN 0.569 nan 8.290 nan 0.000 0.536 357 A N -0.800 122.011 122.820 -0.016 0.000 2.296 357 A HA 0.681 4.999 4.320 -0.003 0.000 0.264 357 A C 0.784 178.357 177.584 -0.018 0.000 1.097 357 A CA -0.161 51.863 52.037 -0.023 0.000 0.811 357 A CB 0.590 19.565 19.000 -0.041 0.000 1.072 357 A HN 1.643 nan 8.150 nan 0.000 0.495 358 V N 2.055 121.957 119.914 -0.021 0.000 2.617 358 V HA 0.049 4.167 4.120 -0.003 0.000 0.304 358 V C 0.183 176.266 176.094 -0.019 0.000 1.040 358 V CA 1.452 63.742 62.300 -0.017 0.000 1.149 358 V CB -0.111 31.701 31.823 -0.019 0.000 0.914 358 V HN 1.027 nan 8.190 nan 0.000 0.487 359 D N 2.426 122.820 120.400 -0.010 0.000 2.983 359 D HA -0.191 4.447 4.640 -0.003 0.000 0.225 359 D C 0.502 176.799 176.300 -0.005 0.000 1.174 359 D CA 1.350 55.346 54.000 -0.008 0.000 0.831 359 D CB -0.814 39.978 40.800 -0.013 0.000 1.104 359 D HN 0.882 nan 8.370 nan 0.000 0.421 360 E N 1.017 121.215 120.200 -0.003 0.000 2.257 360 E HA 0.240 4.588 4.350 -0.003 0.000 0.278 360 E C -2.348 174.268 176.600 0.027 0.000 1.049 360 E CA -1.621 54.779 56.400 -0.000 0.000 0.876 360 E CB 0.756 30.450 29.700 -0.009 0.000 1.035 360 E HN -0.083 nan 8.360 nan 0.000 0.419 361 P HA -0.101 nan 4.420 nan 0.000 0.267 361 P C -0.283 177.077 177.300 0.099 0.000 1.200 361 P CA 0.221 63.364 63.100 0.072 0.000 0.772 361 P CB 0.323 32.064 31.700 0.068 0.000 0.855 362 Y N 3.556 123.873 120.300 0.028 0.000 2.151 362 Y HA -0.327 4.223 4.550 -0.002 0.000 0.284 362 Y C 1.969 177.923 175.900 0.090 0.000 1.166 362 Y CA 2.535 60.662 58.100 0.045 0.000 1.163 362 Y CB -0.471 38.002 38.460 0.022 0.000 0.974 362 Y HN 0.437 nan 8.280 nan 0.000 0.511 363 D N -0.381 120.092 120.400 0.121 0.000 2.149 363 D HA -0.217 4.421 4.640 -0.003 0.000 0.198 363 D C 1.895 178.212 176.300 0.028 0.000 0.990 363 D CA 1.657 55.703 54.000 0.076 0.000 0.839 363 D CB -0.731 40.139 40.800 0.115 0.000 0.948 363 D HN 0.416 nan 8.370 nan 0.000 0.460 364 R N 0.227 120.732 120.500 0.009 0.000 2.075 364 R HA 0.067 4.405 4.340 -0.003 0.000 0.232 364 R C 2.708 178.991 176.300 -0.029 0.000 1.126 364 R CA 1.050 57.152 56.100 0.004 0.000 0.963 364 R CB -0.214 30.104 30.300 0.029 0.000 0.858 364 R HN 0.241 nan 8.270 nan 0.000 0.435 365 R N -0.195 120.255 120.500 -0.083 0.000 2.092 365 R HA -0.112 4.226 4.340 -0.003 0.000 0.231 365 R C 2.115 178.325 176.300 -0.149 0.000 1.119 365 R CA 1.335 57.360 56.100 -0.124 0.000 0.970 365 R CB -0.393 29.807 30.300 -0.167 0.000 0.864 365 R HN 0.180 nan 8.270 nan 0.000 0.440 366 F N 1.254 120.964 119.950 -0.399 0.000 2.146 366 F HA -0.171 4.354 4.527 -0.003 0.000 0.298 366 F C 2.076 177.851 175.800 -0.041 0.000 1.096 366 F CA 1.147 58.971 58.000 -0.294 0.000 1.275 366 F CB -0.132 38.636 39.000 -0.386 0.000 1.008 366 F HN -0.291 nan 8.300 nan 0.000 0.480 367 V N 0.839 120.772 119.914 0.032 0.000 2.343 367 V HA -0.329 3.789 4.120 -0.003 0.000 0.247 367 V C 2.328 178.326 176.094 -0.160 0.000 1.051 367 V CA 2.265 64.521 62.300 -0.073 0.000 1.036 367 V CB -0.696 31.071 31.823 -0.092 0.000 0.654 367 V HN 0.292 nan 8.190 nan 0.000 0.451 368 K N -1.250 119.083 120.400 -0.111 0.000 2.057 368 K HA -0.260 4.058 4.320 -0.003 0.000 0.207 368 K C 1.957 178.449 176.600 -0.179 0.000 1.049 368 K CA 2.080 58.295 56.287 -0.120 0.000 0.931 368 K CB -0.351 32.115 32.500 -0.055 0.000 0.714 368 K HN 0.641 nan 8.250 nan 0.000 0.440 369 W N 1.639 122.716 121.300 -0.372 0.000 2.358 369 W HA -0.178 4.480 4.660 -0.004 0.000 0.303 369 W C 2.104 178.295 176.519 -0.547 0.000 1.208 369 W CA 1.432 58.519 57.345 -0.430 0.000 1.274 369 W CB -0.102 29.085 29.460 -0.454 0.000 1.138 369 W HN -0.033 nan 8.180 nan 0.000 0.515 370 M N -0.099 119.141 119.600 -0.600 0.000 2.175 370 M HA -0.156 4.322 4.480 -0.003 0.000 0.264 370 M C 1.931 177.841 176.300 -0.649 0.000 1.063 370 M CA 1.877 56.676 55.300 -0.836 0.000 1.119 370 M CB -0.382 31.898 32.600 -0.533 0.000 1.377 370 M HN 0.093 nan 8.290 nan 0.000 0.415 371 I N 0.342 120.634 120.570 -0.464 0.000 2.142 371 I HA -0.339 3.829 4.170 -0.003 0.000 0.240 371 I C 2.227 177.995 176.117 -0.582 0.000 1.078 371 I CA 1.518 62.573 61.300 -0.408 0.000 1.343 371 I CB -0.397 37.416 38.000 -0.312 0.000 1.046 371 I HN 0.279 nan 8.210 nan 0.000 0.405 372 K N 0.257 120.238 120.400 -0.699 0.000 2.155 372 K HA -0.069 4.249 4.320 -0.003 0.000 0.203 372 K C 1.659 177.926 176.600 -0.554 0.000 1.052 372 K CA 1.064 56.882 56.287 -0.781 0.000 0.948 372 K CB -0.097 32.065 32.500 -0.562 0.000 0.728 372 K HN 0.380 nan 8.250 nan 0.000 0.448 373 N N -0.034 118.223 118.700 -0.738 0.000 2.432 373 N HA 0.009 4.747 4.740 -0.003 0.000 0.174 373 N C 1.156 176.235 175.510 -0.719 0.000 1.037 373 N CA 0.650 53.244 53.050 -0.759 0.000 0.892 373 N CB 0.505 38.304 38.487 -1.145 0.000 1.049 373 N HN 0.035 nan 8.380 nan 0.000 0.442 374 K N -0.282 119.631 120.400 -0.813 0.000 2.412 374 K HA 0.228 4.546 4.320 -0.003 0.000 0.202 374 K C 0.731 177.135 176.600 -0.326 0.000 1.102 374 K CA 0.248 56.127 56.287 -0.679 0.000 1.027 374 K CB 0.951 32.743 32.500 -1.180 0.000 0.931 374 K HN 0.147 nan 8.250 nan 0.000 0.557 375 G N 2.135 110.758 108.800 -0.296 0.000 2.160 375 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.244 375 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.244 375 G C -0.263 174.606 174.900 -0.052 0.000 1.022 375 G CA 0.151 45.169 45.100 -0.136 0.000 0.741 375 G HN 0.172 nan 8.290 nan 0.000 0.508 376 L N -0.141 121.047 121.223 -0.057 0.000 2.362 376 L HA 0.667 5.005 4.340 -0.003 0.000 0.275 376 L C 0.230 177.110 176.870 0.017 0.000 0.998 376 L CA -1.339 53.546 54.840 0.074 0.000 0.820 376 L CB 2.324 44.536 42.059 0.254 0.000 1.270 376 L HN -0.058 nan 8.230 nan 0.000 0.415 377 V N 2.387 122.319 119.914 0.029 0.000 2.427 377 V HA 0.815 4.933 4.120 -0.003 0.000 0.286 377 V C 0.242 176.256 176.094 -0.135 0.000 1.034 377 V CA -0.281 61.986 62.300 -0.055 0.000 0.893 377 V CB 1.276 33.081 31.823 -0.031 0.000 0.982 377 V HN 0.898 nan 8.190 nan 0.000 0.452 378 A N 5.452 128.093 122.820 -0.298 0.000 2.486 378 A HA 0.923 5.241 4.320 -0.003 0.000 0.289 378 A C -1.178 176.163 177.584 -0.405 0.000 1.176 378 A CA -0.701 51.017 52.037 -0.533 0.000 0.757 378 A CB 1.524 19.895 19.000 -1.047 0.000 1.337 378 A HN 0.549 nan 8.150 nan 0.000 0.423 379 I N 1.631 121.978 120.570 -0.373 0.000 2.377 379 I HA 0.368 4.536 4.170 -0.003 0.000 0.293 379 I C -2.379 173.569 176.117 -0.281 0.000 0.987 379 I CA -2.531 58.498 61.300 -0.452 0.000 1.185 379 I CB 1.152 38.990 38.000 -0.271 0.000 1.341 379 I HN 0.325 nan 8.210 nan 0.000 0.455 380 P HA 0.078 nan 4.420 nan 0.000 0.271 380 P C 0.882 178.175 177.300 -0.012 0.000 1.226 380 P CA -0.010 63.026 63.100 -0.106 0.000 0.765 380 P CB 1.383 33.027 31.700 -0.093 0.000 0.835 381 V N 2.947 122.961 119.914 0.166 0.000 2.970 381 V HA -0.178 3.940 4.120 -0.003 0.000 0.260 381 V C 2.456 178.762 176.094 0.353 0.000 1.100 381 V CA 2.348 64.876 62.300 0.380 0.000 1.122 381 V CB -1.253 30.801 31.823 0.386 0.000 0.721 381 V HN 0.659 nan 8.190 nan 0.000 0.483 382 S N 1.374 117.189 115.700 0.192 0.000 2.469 382 S HA -0.179 4.289 4.470 -0.003 0.000 0.238 382 S C 1.884 176.498 174.600 0.022 0.000 0.998 382 S CA 1.547 59.850 58.200 0.172 0.000 0.957 382 S CB -0.867 62.397 63.200 0.106 0.000 0.764 382 S HN 0.798 nan 8.310 nan 0.000 0.514 383 I N -2.791 117.646 120.570 -0.223 0.000 2.916 383 I HA 0.165 4.333 4.170 -0.003 0.000 0.267 383 I C 0.799 176.502 176.117 -0.690 0.000 1.263 383 I CA 0.855 61.873 61.300 -0.470 0.000 1.471 383 I CB -0.529 37.084 38.000 -0.645 0.000 1.089 383 I HN 0.095 nan 8.210 nan 0.000 0.468 384 F N 0.216 119.988 119.950 -0.297 0.000 2.639 384 F HA 0.394 4.920 4.527 -0.002 0.000 0.300 384 F C -0.173 174.892 175.800 -1.226 0.000 1.109 384 F CA -0.490 57.051 58.000 -0.766 0.000 1.335 384 F CB -0.457 38.228 39.000 -0.525 0.000 1.014 384 F HN -0.044 nan 8.300 nan 0.000 0.537 385 Y N -0.711 119.293 120.300 -0.493 0.000 2.499 385 Y HA 0.399 4.946 4.550 -0.004 0.000 0.347 385 Y C 0.631 176.466 175.900 -0.109 0.000 0.987 385 Y CA -1.799 56.168 58.100 -0.221 0.000 1.044 385 Y CB 1.532 39.980 38.460 -0.020 0.000 1.245 385 Y HN -0.093 nan 8.280 nan 0.000 0.461 386 S N 0.055 115.747 115.700 -0.012 0.000 2.573 386 S HA 0.053 4.521 4.470 -0.003 0.000 0.277 386 S C 0.955 175.485 174.600 -0.116 0.000 1.346 386 S CA -0.599 57.372 58.200 -0.381 0.000 1.034 386 S CB 0.859 63.243 63.200 -1.360 0.000 0.879 386 S HN 0.541 nan 8.310 nan 0.000 0.528 387 V N 2.823 122.688 119.914 -0.082 0.000 2.287 387 V HA -0.099 4.019 4.120 -0.003 0.000 0.248 387 V C -0.521 175.592 176.094 0.031 0.000 1.053 387 V CA 1.932 64.232 62.300 -0.000 0.000 1.027 387 V CB -2.002 29.824 31.823 0.005 0.000 0.646 387 V HN 0.756 nan 8.190 nan 0.000 0.447 388 P HA -0.135 nan 4.420 nan 0.000 0.221 388 P C 1.147 178.639 177.300 0.321 0.000 1.145 388 P CA 1.492 64.648 63.100 0.092 0.000 0.795 388 P CB -0.170 31.541 31.700 0.019 0.000 0.775 389 H N -1.962 117.235 119.070 0.211 0.000 2.551 389 H HA 0.174 4.728 4.556 -0.003 0.000 0.271 389 H C 1.739 177.261 175.328 0.324 0.000 0.984 389 H CA -0.102 56.170 56.048 0.373 0.000 1.164 389 H CB 0.210 30.212 29.762 0.400 0.000 1.437 389 H HN 0.223 nan 8.280 nan 0.000 0.550 390 Q N 1.002 120.975 119.800 0.289 0.000 2.224 390 Q HA -0.099 4.239 4.340 -0.003 0.000 0.203 390 Q C 1.677 177.737 176.000 0.101 0.000 0.970 390 Q CA 0.898 56.804 55.803 0.171 0.000 0.865 390 Q CB 0.170 28.978 28.738 0.116 0.000 0.922 390 Q HN 0.430 nan 8.270 nan 0.000 0.445 391 K N -0.198 120.227 120.400 0.042 0.000 2.097 391 K HA -0.150 4.168 4.320 -0.003 0.000 0.206 391 K C 1.818 178.287 176.600 -0.218 0.000 1.049 391 K CA 1.119 57.332 56.287 -0.124 0.000 0.933 391 K CB -0.054 32.287 32.500 -0.265 0.000 0.717 391 K HN 0.404 nan 8.250 nan 0.000 0.442 392 H N -1.033 118.039 119.070 0.004 0.000 2.399 392 H HA 0.038 4.592 4.556 -0.003 0.000 0.300 392 H C 0.464 175.614 175.328 -0.297 0.000 1.048 392 H CA 0.751 56.696 56.048 -0.171 0.000 1.370 392 H CB 0.134 29.738 29.762 -0.262 0.000 1.428 392 H HN 0.062 nan 8.280 nan 0.000 0.534 393 F N 2.831 122.768 119.950 -0.022 0.000 2.611 393 F HA 0.109 4.633 4.527 -0.004 0.000 0.321 393 F C 0.545 176.276 175.800 -0.116 0.000 1.208 393 F CA -0.566 57.311 58.000 -0.204 0.000 1.249 393 F CB 0.358 38.791 39.000 -0.945 0.000 1.514 393 F HN 0.126 nan 8.300 nan 0.000 0.561 394 D N -1.051 119.410 120.400 0.102 0.000 2.440 394 D HA -0.045 4.593 4.640 -0.003 0.000 0.216 394 D C 0.889 177.283 176.300 0.156 0.000 1.150 394 D CA 0.211 54.289 54.000 0.131 0.000 0.832 394 D CB -0.533 40.341 40.800 0.123 0.000 0.992 394 D HN 0.530 nan 8.370 nan 0.000 0.502 395 H N -1.515 117.540 119.070 -0.025 0.000 2.575 395 H HA 0.247 4.801 4.556 -0.003 0.000 0.256 395 H C -1.134 173.978 175.328 -0.360 0.000 1.162 395 H CA -0.572 55.364 56.048 -0.187 0.000 0.969 395 H CB -0.767 28.805 29.762 -0.316 0.000 1.796 395 H HN -0.060 nan 8.280 nan 0.000 0.607 396 Y N 1.493 121.787 120.300 -0.010 0.000 2.499 396 Y HA 0.515 5.062 4.550 -0.004 0.000 0.347 396 Y C 0.326 176.277 175.900 0.084 0.000 0.987 396 Y CA -1.313 56.826 58.100 0.065 0.000 1.044 396 Y CB 2.167 40.686 38.460 0.097 0.000 1.245 396 Y HN 0.195 nan 8.280 nan 0.000 0.461 397 I N -0.462 120.262 120.570 0.257 0.000 2.730 397 I HA 0.706 4.874 4.170 -0.003 0.000 0.298 397 I C -1.043 175.131 176.117 0.095 0.000 1.089 397 I CA -1.267 60.103 61.300 0.116 0.000 1.041 397 I CB 2.507 40.529 38.000 0.036 0.000 1.235 397 I HN 0.556 nan 8.210 nan 0.000 0.423 398 R N 3.894 124.374 120.500 -0.033 0.000 2.294 398 R HA 0.594 4.933 4.340 -0.003 0.000 0.319 398 R C -1.955 174.270 176.300 -0.125 0.000 0.984 398 R CA -0.441 55.661 56.100 0.003 0.000 0.861 398 R CB 1.149 31.431 30.300 -0.030 0.000 1.104 398 R HN 0.654 nan 8.270 nan 0.000 0.451 399 F N 2.286 122.343 119.950 0.179 0.000 2.507 399 F HA 0.426 4.952 4.527 -0.002 0.000 0.327 399 F C 0.116 176.067 175.800 0.251 0.000 1.068 399 F CA -0.664 57.452 58.000 0.193 0.000 0.965 399 F CB 1.690 40.801 39.000 0.185 0.000 1.192 399 F HN 0.400 nan 8.300 nan 0.000 0.476 400 C N 4.341 123.857 119.300 0.359 0.000 2.298 400 C HA 0.505 4.963 4.460 -0.003 0.000 0.323 400 C C 0.659 175.644 174.990 -0.007 0.000 1.284 400 C CA -0.806 58.264 59.018 0.087 0.000 1.577 400 C CB -1.122 26.666 27.740 0.079 0.000 2.249 400 C HN 0.806 nan 8.230 nan 0.000 0.497 401 F N 3.615 123.563 119.950 -0.003 0.000 2.695 401 F HA 0.400 4.925 4.527 -0.002 0.000 0.303 401 F C 0.399 176.150 175.800 -0.083 0.000 1.091 401 F CA -0.513 57.458 58.000 -0.049 0.000 1.300 401 F CB -0.700 38.252 39.000 -0.080 0.000 1.071 401 F HN 0.177 nan 8.300 nan 0.000 0.578 402 V N 3.810 123.544 119.914 -0.299 0.000 2.149 402 V HA 0.223 4.341 4.120 -0.003 0.000 0.245 402 V C -0.163 175.942 176.094 0.020 0.000 1.349 402 V CA 0.007 62.206 62.300 -0.169 0.000 1.289 402 V CB -1.037 30.401 31.823 -0.643 0.000 1.401 402 V HN 0.160 nan 8.190 nan 0.000 0.501 403 K N 1.351 121.904 120.400 0.255 0.000 2.482 403 K HA 0.401 4.719 4.320 -0.003 0.000 0.257 403 K C -0.520 176.314 176.600 0.390 0.000 0.969 403 K CA -0.851 55.589 56.287 0.255 0.000 0.842 403 K CB 2.081 34.634 32.500 0.089 0.000 1.359 403 K HN 0.375 nan 8.250 nan 0.000 0.441 404 D N 1.781 122.427 120.400 0.410 0.000 2.449 404 D HA -0.071 4.567 4.640 -0.003 0.000 0.236 404 D C 1.004 177.364 176.300 0.099 0.000 1.149 404 D CA 0.486 54.641 54.000 0.259 0.000 0.878 404 D CB 1.058 42.004 40.800 0.243 0.000 1.198 404 D HN 0.562 nan 8.370 nan 0.000 0.446 405 E N 2.257 122.483 120.200 0.043 0.000 2.160 405 E HA -0.221 4.128 4.350 -0.003 0.000 0.195 405 E C 1.603 178.229 176.600 0.042 0.000 0.991 405 E CA 1.180 57.599 56.400 0.032 0.000 0.810 405 E CB -0.147 29.571 29.700 0.029 0.000 0.742 405 E HN 0.421 nan 8.360 nan 0.000 0.466 406 A N 1.311 124.163 122.820 0.054 0.000 1.969 406 A HA -0.105 4.213 4.320 -0.003 0.000 0.218 406 A C 2.337 179.950 177.584 0.048 0.000 1.169 406 A CA 1.727 53.796 52.037 0.053 0.000 0.635 406 A CB -0.735 18.300 19.000 0.058 0.000 0.810 406 A HN 0.308 nan 8.150 nan 0.000 0.445 407 T N 0.431 115.015 114.554 0.051 0.000 2.812 407 T HA -0.001 4.347 4.350 -0.003 0.000 0.264 407 T C 1.778 176.481 174.700 0.006 0.000 1.042 407 T CA 1.256 63.380 62.100 0.040 0.000 1.140 407 T CB -0.320 68.581 68.868 0.055 0.000 0.870 407 T HN 0.371 nan 8.240 nan 0.000 0.445 408 L N 0.971 122.169 121.223 -0.041 0.000 2.083 408 L HA -0.114 4.224 4.340 -0.003 0.000 0.209 408 L C 2.907 179.733 176.870 -0.073 0.000 1.083 408 L CA 1.283 56.020 54.840 -0.172 0.000 0.752 408 L CB -0.598 41.208 42.059 -0.423 0.000 0.899 408 L HN 0.308 nan 8.230 nan 0.000 0.433 409 Q N 0.358 120.170 119.800 0.020 0.000 2.084 409 Q HA -0.231 4.107 4.340 -0.003 0.000 0.202 409 Q C 2.303 178.338 176.000 0.057 0.000 0.978 409 Q CA 1.840 57.685 55.803 0.070 0.000 0.844 409 Q CB -0.069 28.710 28.738 0.069 0.000 0.898 409 Q HN 0.510 nan 8.270 nan 0.000 0.426 410 A N 1.051 123.898 122.820 0.045 0.000 1.933 410 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 410 A C 2.081 179.698 177.584 0.055 0.000 1.175 410 A CA 1.484 53.550 52.037 0.048 0.000 0.628 410 A CB -0.705 18.322 19.000 0.045 0.000 0.814 410 A HN 0.652 nan 8.150 nan 0.000 0.444 411 M N -0.333 119.294 119.600 0.046 0.000 2.080 411 M HA -0.212 4.266 4.480 -0.003 0.000 0.260 411 M C 1.219 177.564 176.300 0.074 0.000 1.068 411 M CA 2.463 57.798 55.300 0.059 0.000 1.109 411 M CB -0.429 32.182 32.600 0.018 0.000 1.342 411 M HN 0.309 nan 8.290 nan 0.000 0.405 412 D N 0.494 120.938 120.400 0.074 0.000 2.178 412 D HA -0.160 4.478 4.640 -0.003 0.000 0.201 412 D C 1.836 178.186 176.300 0.083 0.000 0.980 412 D CA 1.489 55.544 54.000 0.090 0.000 0.842 412 D CB -0.313 40.560 40.800 0.123 0.000 0.948 412 D HN 0.590 nan 8.370 nan 0.000 0.472 413 E N 0.459 120.704 120.200 0.076 0.000 2.077 413 E HA -0.144 4.204 4.350 -0.003 0.000 0.193 413 E C 2.028 178.680 176.600 0.086 0.000 0.989 413 E CA 0.757 57.199 56.400 0.071 0.000 0.800 413 E CB 0.157 29.892 29.700 0.058 0.000 0.746 413 E HN 0.088 nan 8.360 nan 0.000 0.452 414 K N 0.649 121.108 120.400 0.099 0.000 2.057 414 K HA -0.105 4.213 4.320 -0.003 0.000 0.207 414 K C 2.217 178.944 176.600 0.212 0.000 1.049 414 K CA 0.878 57.243 56.287 0.129 0.000 0.931 414 K CB -0.372 32.206 32.500 0.129 0.000 0.714 414 K HN 0.211 nan 8.250 nan 0.000 0.440 415 L N 0.481 121.822 121.223 0.195 0.000 2.093 415 L HA -0.092 4.246 4.340 -0.003 0.000 0.208 415 L C 2.813 179.778 176.870 0.159 0.000 1.085 415 L CA 0.986 55.940 54.840 0.190 0.000 0.755 415 L CB -0.371 41.732 42.059 0.073 0.000 0.904 415 L HN 0.183 nan 8.230 nan 0.000 0.435 416 R N 0.863 121.434 120.500 0.119 0.000 2.083 416 R HA -0.197 4.142 4.340 -0.003 0.000 0.237 416 R C 2.271 178.648 176.300 0.129 0.000 1.137 416 R CA 1.630 57.790 56.100 0.099 0.000 0.951 416 R CB -0.047 30.297 30.300 0.073 0.000 0.851 416 R HN 0.273 nan 8.270 nan 0.000 0.434 417 K N -0.444 120.039 120.400 0.138 0.000 2.057 417 K HA -0.200 4.118 4.320 -0.003 0.000 0.207 417 K C 1.900 178.622 176.600 0.202 0.000 1.049 417 K CA 1.375 57.739 56.287 0.128 0.000 0.931 417 K CB -0.380 32.170 32.500 0.082 0.000 0.714 417 K HN 0.334 nan 8.250 nan 0.000 0.440 418 W N 2.958 124.275 121.300 0.030 0.000 2.335 418 W HA -0.226 4.433 4.660 -0.002 0.000 0.311 418 W C 2.049 178.619 176.519 0.084 0.000 1.213 418 W CA 1.626 59.002 57.345 0.052 0.000 1.274 418 W CB -0.489 29.013 29.460 0.070 0.000 1.148 418 W HN -0.068 nan 8.180 nan 0.000 0.498 419 K N 0.543 121.140 120.400 0.328 0.000 2.025 419 K HA -0.165 4.153 4.320 -0.003 0.000 0.207 419 K C 1.995 178.693 176.600 0.163 0.000 1.049 419 K CA 2.860 59.257 56.287 0.184 0.000 0.933 419 K CB -0.934 31.612 32.500 0.076 0.000 0.714 419 K HN 0.089 nan 8.250 nan 0.000 0.438 420 V N -2.115 117.881 119.914 0.136 0.000 3.307 420 V HA 0.219 4.337 4.120 -0.003 0.000 0.253 420 V C 0.248 176.397 176.094 0.092 0.000 1.149 420 V CA 0.049 62.406 62.300 0.096 0.000 1.112 420 V CB -0.250 31.615 31.823 0.071 0.000 0.777 420 V HN 0.154 nan 8.190 nan 0.000 0.464 421 E N 0.980 121.242 120.200 0.104 0.000 2.227 421 E HA 0.588 4.936 4.350 -0.003 0.000 0.268 421 E C -0.834 175.813 176.600 0.078 0.000 0.990 421 E CA -0.802 55.643 56.400 0.076 0.000 0.856 421 E CB 1.386 31.120 29.700 0.057 0.000 1.159 421 E HN 0.127 nan 8.360 nan 0.000 0.401 422 L N 0.000 121.256 121.223 0.054 0.000 2.949 422 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 422 L CA 0.000 54.869 54.840 0.048 0.000 0.813 422 L CB 0.000 42.079 42.059 0.033 0.000 0.961 422 L HN 0.000 nan 8.230 nan 0.000 0.502