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 3krt_1_C DATA FIRST_RESID 4 DATA SEQUENCE TVKDILDAIQ SPDSTPADIA ALPLPESYRA ITVHKDETEM FAGLETRDKD DATA SEQUENCE PRKSIHLDDV PVPELGPGEA LVAVMASSVN YNSVHTSIFE PLSTFGFLER DATA SEQUENCE YGRVSDLAKR HDLPYHVIGS DLAGVVLRTG PGVNAWQAGD EVVAHCLSVE DATA SEQUENCE LESSDGHNDT MLDPEQRIWG FETNFGGLAE IALVKSNQLM PKPDHLSWEE DATA SEQUENCE AAAPGLVNST AYRQLVSRNG AGMKQGDNVL IWGASGGLGS YATQFALAGG DATA SEQUENCE ANPICVVSSP QKAEICRAMG AEAIIDRNAE GYRFWKDENT QDPKEWKRFG DATA SEQUENCE KRIRELTGGE DIDIVFEHPG RETFGASVFV TRKGGTITTC ASTSGYMHEY DATA SEQUENCE DNRYLWMSLK RIIGSHFANY REAWEANRLI AKGRIHPTLS KVYSLEDTGQ DATA SEQUENCE AAYDVHRNLH QGKVGVLCLA PEEGLGVRDR EKRAQHLDAI NRFR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.705 174.700 0.009 0.000 1.109 4 T CA 0.000 62.107 62.100 0.012 0.000 1.349 4 T CB 0.000 68.874 68.868 0.011 0.000 0.612 5 V N 0.672 120.594 119.914 0.014 0.000 2.667 5 V HA 0.019 4.137 4.120 -0.003 0.000 0.252 5 V C 2.734 178.823 176.094 -0.007 0.000 1.065 5 V CA 1.926 64.230 62.300 0.005 0.000 1.083 5 V CB -1.021 30.815 31.823 0.021 0.000 0.692 5 V HN 0.970 nan 8.190 nan 0.000 0.468 6 K N 0.345 120.744 120.400 -0.002 0.000 2.148 6 K HA -0.187 4.131 4.320 -0.003 0.000 0.204 6 K C 1.801 178.396 176.600 -0.007 0.000 1.050 6 K CA 1.518 57.802 56.287 -0.005 0.000 0.942 6 K CB -0.151 32.349 32.500 0.001 0.000 0.724 6 K HN 0.482 nan 8.250 nan 0.000 0.446 7 D N 0.759 121.156 120.400 -0.005 0.000 2.097 7 D HA -0.175 4.463 4.640 -0.003 0.000 0.195 7 D C 1.891 178.184 176.300 -0.011 0.000 0.989 7 D CA 1.261 55.258 54.000 -0.004 0.000 0.827 7 D CB -0.137 40.662 40.800 -0.002 0.000 0.966 7 D HN 0.299 nan 8.370 nan 0.000 0.456 8 I N 0.840 121.399 120.570 -0.019 0.000 2.226 8 I HA -0.211 3.957 4.170 -0.003 0.000 0.245 8 I C 2.607 178.696 176.117 -0.046 0.000 1.100 8 I CA 0.571 61.851 61.300 -0.032 0.000 1.374 8 I CB -0.120 37.855 38.000 -0.043 0.000 1.057 8 I HN 0.010 nan 8.210 nan 0.000 0.413 9 L N 0.475 121.669 121.223 -0.048 0.000 2.056 9 L HA -0.230 4.108 4.340 -0.003 0.000 0.207 9 L C 2.077 178.927 176.870 -0.033 0.000 1.078 9 L CA 1.719 56.522 54.840 -0.061 0.000 0.749 9 L CB -0.430 41.597 42.059 -0.052 0.000 0.901 9 L HN 0.297 nan 8.230 nan 0.000 0.433 10 D N -0.062 120.329 120.400 -0.015 0.000 2.144 10 D HA -0.115 4.523 4.640 -0.003 0.000 0.200 10 D C 2.152 178.457 176.300 0.008 0.000 0.978 10 D CA 1.286 55.286 54.000 0.001 0.000 0.833 10 D CB 0.085 40.888 40.800 0.004 0.000 0.961 10 D HN 0.389 nan 8.370 nan 0.000 0.470 11 A N 0.689 123.510 122.820 0.002 0.000 1.933 11 A HA -0.118 4.199 4.320 -0.003 0.000 0.218 11 A C 2.338 179.934 177.584 0.019 0.000 1.175 11 A CA 0.805 52.847 52.037 0.009 0.000 0.628 11 A CB -0.620 18.382 19.000 0.003 0.000 0.814 11 A HN 0.163 nan 8.150 nan 0.000 0.444 12 I N -0.711 119.862 120.570 0.006 0.000 2.202 12 I HA -0.287 3.880 4.170 -0.003 0.000 0.242 12 I C 2.827 178.990 176.117 0.076 0.000 1.091 12 I CA 1.422 62.737 61.300 0.026 0.000 1.368 12 I CB -0.332 37.639 38.000 -0.048 0.000 1.058 12 I HN 0.410 nan 8.210 nan 0.000 0.410 13 Q N 0.433 120.269 119.800 0.061 0.000 2.084 13 Q HA -0.114 4.224 4.340 -0.003 0.000 0.202 13 Q C 1.027 177.075 176.000 0.080 0.000 0.978 13 Q CA 1.228 57.086 55.803 0.092 0.000 0.844 13 Q CB -0.215 28.563 28.738 0.066 0.000 0.898 13 Q HN 0.564 nan 8.270 nan 0.000 0.426 14 S N 1.566 117.299 115.700 0.055 0.000 2.544 14 S HA 0.025 4.493 4.470 -0.003 0.000 0.290 14 S C -1.758 172.872 174.600 0.051 0.000 1.276 14 S CA -1.060 57.168 58.200 0.046 0.000 1.075 14 S CB 0.640 63.860 63.200 0.034 0.000 0.849 14 S HN 0.083 nan 8.310 nan 0.000 0.494 15 P HA -0.097 nan 4.420 nan 0.000 0.218 15 P C -0.124 177.199 177.300 0.038 0.000 1.148 15 P CA 1.211 64.337 63.100 0.044 0.000 0.822 15 P CB -0.464 31.257 31.700 0.036 0.000 0.784 16 D N -0.140 120.280 120.400 0.033 0.000 2.639 16 D HA 0.307 4.945 4.640 -0.003 0.000 0.233 16 D C -0.504 175.813 176.300 0.029 0.000 1.161 16 D CA -0.533 53.484 54.000 0.029 0.000 1.003 16 D CB -0.230 40.584 40.800 0.023 0.000 1.034 16 D HN -0.146 nan 8.370 nan 0.000 0.514 17 S N 0.112 115.833 115.700 0.034 0.000 2.541 17 S HA 0.711 5.178 4.470 -0.003 0.000 0.280 17 S C -0.117 174.504 174.600 0.036 0.000 1.112 17 S CA -0.993 57.227 58.200 0.034 0.000 0.925 17 S CB 1.805 65.028 63.200 0.038 0.000 1.067 17 S HN 0.523 nan 8.310 nan 0.000 0.479 18 T N -0.513 114.060 114.554 0.031 0.000 2.948 18 T HA 0.558 4.906 4.350 -0.003 0.000 0.285 18 T C -2.364 172.358 174.700 0.035 0.000 1.019 18 T CA -2.152 59.967 62.100 0.032 0.000 1.013 18 T CB 0.963 69.846 68.868 0.026 0.000 1.117 18 T HN 0.168 nan 8.240 nan 0.000 0.533 19 P HA 0.034 nan 4.420 nan 0.000 0.217 19 P C 1.637 178.956 177.300 0.032 0.000 1.150 19 P CA 1.296 64.420 63.100 0.041 0.000 0.832 19 P CB -0.312 31.413 31.700 0.043 0.000 0.787 20 A N 0.013 122.849 122.820 0.027 0.000 1.877 20 A HA -0.238 4.080 4.320 -0.003 0.000 0.216 20 A C 2.101 179.696 177.584 0.019 0.000 1.186 20 A CA 2.041 54.091 52.037 0.021 0.000 0.620 20 A CB -1.441 17.570 19.000 0.018 0.000 0.822 20 A HN 0.090 nan 8.150 nan 0.000 0.443 21 D N 0.049 120.461 120.400 0.020 0.000 2.087 21 D HA -0.160 4.478 4.640 -0.003 0.000 0.192 21 D C 1.889 178.198 176.300 0.016 0.000 0.993 21 D CA 1.685 55.695 54.000 0.017 0.000 0.828 21 D CB -0.398 40.414 40.800 0.019 0.000 0.968 21 D HN 0.506 nan 8.370 nan 0.000 0.448 22 I N 1.333 121.915 120.570 0.019 0.000 2.335 22 I HA -0.255 3.913 4.170 -0.003 0.000 0.251 22 I C 2.518 178.642 176.117 0.010 0.000 1.129 22 I CA 0.925 62.234 61.300 0.015 0.000 1.402 22 I CB -0.207 37.807 38.000 0.023 0.000 1.069 22 I HN -0.079 nan 8.210 nan 0.000 0.424 23 A N 0.709 123.538 122.820 0.015 0.000 1.933 23 A HA -0.126 4.192 4.320 -0.003 0.000 0.218 23 A C 2.424 180.012 177.584 0.006 0.000 1.175 23 A CA 1.855 53.899 52.037 0.012 0.000 0.628 23 A CB -0.674 18.336 19.000 0.017 0.000 0.814 23 A HN 0.437 nan 8.150 nan 0.000 0.444 24 A N -0.997 121.827 122.820 0.007 0.000 2.208 24 A HA 0.422 4.740 4.320 -0.003 0.000 0.209 24 A C 0.826 178.411 177.584 0.003 0.000 1.161 24 A CA -0.182 51.858 52.037 0.005 0.000 0.782 24 A CB -0.312 18.692 19.000 0.007 0.000 0.816 24 A HN 0.417 nan 8.150 nan 0.000 0.477 25 L N 2.186 123.409 121.223 0.001 0.000 2.367 25 L HA 0.236 4.574 4.340 -0.003 0.000 0.275 25 L C -1.929 174.939 176.870 -0.005 0.000 1.129 25 L CA -1.709 53.130 54.840 -0.002 0.000 0.839 25 L CB 0.633 42.690 42.059 -0.004 0.000 1.133 25 L HN 0.174 nan 8.230 nan 0.000 0.453 26 P HA 0.155 nan 4.420 nan 0.000 0.275 26 P C -0.643 176.655 177.300 -0.005 0.000 1.227 26 P CA -0.410 62.688 63.100 -0.003 0.000 0.781 26 P CB 0.783 32.483 31.700 0.001 0.000 0.906 27 L N 4.281 125.500 121.223 -0.007 0.000 2.416 27 L HA 0.210 4.548 4.340 -0.003 0.000 0.272 27 L C -1.625 175.251 176.870 0.009 0.000 1.161 27 L CA -1.709 53.126 54.840 -0.007 0.000 0.845 27 L CB -0.646 41.404 42.059 -0.015 0.000 1.119 27 L HN 0.278 nan 8.230 nan 0.000 0.464 28 P HA 0.046 nan 4.420 nan 0.000 0.270 28 P C 0.279 177.612 177.300 0.056 0.000 1.223 28 P CA -0.377 62.748 63.100 0.040 0.000 0.785 28 P CB 0.584 32.321 31.700 0.060 0.000 0.923 29 E N -0.224 120.006 120.200 0.049 0.000 2.152 29 E HA -0.035 4.313 4.350 -0.003 0.000 0.192 29 E C 0.761 177.405 176.600 0.072 0.000 0.983 29 E CA 1.132 57.561 56.400 0.048 0.000 0.818 29 E CB -0.042 29.675 29.700 0.029 0.000 0.758 29 E HN 0.571 nan 8.360 nan 0.000 0.467 30 S N -0.699 115.050 115.700 0.081 0.000 2.651 30 S HA 0.564 5.032 4.470 -0.003 0.000 0.279 30 S C -1.038 173.656 174.600 0.158 0.000 1.148 30 S CA -0.990 57.260 58.200 0.084 0.000 0.837 30 S CB 1.401 64.587 63.200 -0.023 0.000 1.138 30 S HN 0.189 nan 8.310 nan 0.000 0.478 31 Y N -0.926 119.382 120.300 0.014 0.000 2.581 31 Y HA 0.728 5.276 4.550 -0.004 0.000 0.345 31 Y C -0.494 175.415 175.900 0.015 0.000 1.036 31 Y CA -1.433 56.676 58.100 0.015 0.000 1.042 31 Y CB 1.009 39.483 38.460 0.024 0.000 1.289 31 Y HN 0.713 nan 8.280 nan 0.000 0.471 32 R N 1.800 122.361 120.500 0.102 0.000 2.401 32 R HA 0.667 5.005 4.340 -0.003 0.000 0.299 32 R C -0.863 175.474 176.300 0.062 0.000 1.064 32 R CA -0.039 56.074 56.100 0.021 0.000 1.000 32 R CB 0.711 31.038 30.300 0.046 0.000 0.973 32 R HN 0.836 nan 8.270 nan 0.000 0.438 33 A N 4.272 127.068 122.820 -0.041 0.000 2.449 33 A HA 0.476 4.794 4.320 -0.003 0.000 0.302 33 A C -0.629 176.967 177.584 0.021 0.000 1.048 33 A CA -0.822 51.228 52.037 0.021 0.000 0.708 33 A CB 1.251 20.211 19.000 -0.067 0.000 1.274 33 A HN 0.491 nan 8.150 nan 0.000 0.410 34 I N 1.950 122.545 120.570 0.042 0.000 2.395 34 I HA 0.444 4.612 4.170 -0.003 0.000 0.289 34 I C 0.315 176.450 176.117 0.030 0.000 1.023 34 I CA 0.582 61.893 61.300 0.017 0.000 1.350 34 I CB 0.738 38.730 38.000 -0.014 0.000 1.409 34 I HN 0.628 nan 8.210 nan 0.000 0.507 35 T N 5.192 119.781 114.554 0.058 0.000 2.903 35 T HA 0.559 4.907 4.350 -0.003 0.000 0.299 35 T C -0.829 173.970 174.700 0.164 0.000 1.093 35 T CA -0.388 61.795 62.100 0.137 0.000 1.002 35 T CB 2.865 71.853 68.868 0.200 0.000 1.127 35 T HN 0.269 nan 8.240 nan 0.000 0.488 36 V N 1.842 121.921 119.914 0.275 0.000 2.769 36 V HA 0.512 4.630 4.120 -0.003 0.000 0.312 36 V C -1.026 175.499 176.094 0.720 0.000 1.061 36 V CA -0.645 61.893 62.300 0.396 0.000 0.931 36 V CB 1.953 33.942 31.823 0.277 0.000 1.010 36 V HN 0.909 nan 8.190 nan 0.000 0.433 37 H N 3.379 122.741 119.070 0.487 0.000 2.472 37 H HA 0.334 4.888 4.556 -0.003 0.000 0.338 37 H C 0.378 175.733 175.328 0.044 0.000 1.133 37 H CA -0.676 55.512 56.048 0.234 0.000 1.216 37 H CB 2.286 32.038 29.762 -0.015 0.000 1.497 37 H HN 0.605 nan 8.280 nan 0.000 0.500 38 K N 1.702 121.859 120.400 -0.404 0.000 2.103 38 K HA -0.125 4.192 4.320 -0.003 0.000 0.204 38 K C 1.038 177.374 176.600 -0.440 0.000 1.052 38 K CA 1.548 57.261 56.287 -0.957 0.000 0.945 38 K CB 0.047 31.750 32.500 -1.329 0.000 0.722 38 K HN 0.691 nan 8.250 nan 0.000 0.443 39 D N 0.429 120.662 120.400 -0.278 0.000 2.384 39 D HA -0.162 4.476 4.640 -0.003 0.000 0.222 39 D C 0.543 176.754 176.300 -0.147 0.000 0.976 39 D CA 0.988 54.878 54.000 -0.184 0.000 0.915 39 D CB -0.042 40.676 40.800 -0.136 0.000 0.896 39 D HN 0.383 nan 8.370 nan 0.000 0.523 40 E N -0.754 119.357 120.200 -0.147 0.000 2.583 40 E HA 0.021 4.369 4.350 -0.003 0.000 0.213 40 E C 1.272 177.610 176.600 -0.436 0.000 0.989 40 E CA 0.283 56.595 56.400 -0.148 0.000 0.991 40 E CB 0.521 30.256 29.700 0.059 0.000 1.040 40 E HN 0.420 nan 8.360 nan 0.000 0.481 41 T N -0.715 113.454 114.554 -0.641 0.000 3.007 41 T HA -0.080 4.268 4.350 -0.003 0.000 0.270 41 T C 1.393 175.730 174.700 -0.605 0.000 1.107 41 T CA 0.736 62.132 62.100 -1.174 0.000 1.118 41 T CB 0.036 68.487 68.868 -0.695 0.000 0.889 41 T HN 0.023 nan 8.240 nan 0.000 0.506 42 E N 0.651 120.662 120.200 -0.315 0.000 2.478 42 E HA 0.130 4.478 4.350 -0.003 0.000 0.194 42 E C 1.930 178.463 176.600 -0.112 0.000 1.045 42 E CA -0.021 56.296 56.400 -0.138 0.000 0.868 42 E CB -0.359 29.285 29.700 -0.094 0.000 0.885 42 E HN 0.561 nan 8.360 nan 0.000 0.505 43 M N 0.626 120.089 119.600 -0.229 0.000 2.128 43 M HA -0.205 4.273 4.480 -0.003 0.000 0.253 43 M C -0.178 175.943 176.300 -0.298 0.000 1.079 43 M CA 1.531 56.643 55.300 -0.314 0.000 1.082 43 M CB -0.158 32.144 32.600 -0.496 0.000 1.335 43 M HN -0.106 nan 8.290 nan 0.000 0.401 44 F N 0.973 121.008 119.950 0.140 0.000 2.413 44 F HA 0.421 4.946 4.527 -0.003 0.000 0.359 44 F C 0.404 176.258 175.800 0.090 0.000 1.122 44 F CA -0.809 57.268 58.000 0.128 0.000 1.160 44 F CB 0.184 39.287 39.000 0.171 0.000 1.146 44 F HN 0.025 nan 8.300 nan 0.000 0.514 45 A N 2.765 125.710 122.820 0.208 0.000 2.508 45 A HA 0.579 4.897 4.320 -0.003 0.000 0.336 45 A C 0.927 178.580 177.584 0.115 0.000 1.360 45 A CA -0.114 51.996 52.037 0.122 0.000 0.841 45 A CB -0.180 18.861 19.000 0.069 0.000 1.136 45 A HN 1.319 nan 8.150 nan 0.000 0.489 46 G N 1.201 110.068 108.800 0.112 0.000 2.160 46 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.251 46 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.251 46 G C 0.006 174.962 174.900 0.093 0.000 1.008 46 G CA 0.207 45.360 45.100 0.088 0.000 0.724 46 G HN 0.597 nan 8.290 nan 0.000 0.514 47 L N -0.075 121.223 121.223 0.125 0.000 2.375 47 L HA 0.567 4.905 4.340 -0.003 0.000 0.271 47 L C 0.908 177.825 176.870 0.079 0.000 1.107 47 L CA -0.550 54.355 54.840 0.108 0.000 0.806 47 L CB 0.864 43.008 42.059 0.142 0.000 1.146 47 L HN 0.188 nan 8.230 nan 0.000 0.447 48 E N 0.543 120.776 120.200 0.055 0.000 2.392 48 E HA 0.111 4.459 4.350 -0.003 0.000 0.256 48 E C 1.145 177.765 176.600 0.034 0.000 1.145 48 E CA 0.105 56.529 56.400 0.041 0.000 0.929 48 E CB 0.661 30.377 29.700 0.027 0.000 0.998 48 E HN 0.584 nan 8.360 nan 0.000 0.442 49 T N 1.130 115.707 114.554 0.038 0.000 2.595 49 T HA -0.211 4.137 4.350 -0.003 0.000 0.264 49 T C 1.728 176.480 174.700 0.086 0.000 1.058 49 T CA 1.565 63.696 62.100 0.052 0.000 1.166 49 T CB -0.157 68.755 68.868 0.072 0.000 0.863 49 T HN 0.365 nan 8.240 nan 0.000 0.415 50 R N 0.735 121.268 120.500 0.056 0.000 2.200 50 R HA -0.117 4.221 4.340 -0.003 0.000 0.234 50 R C 1.145 177.467 176.300 0.036 0.000 1.127 50 R CA 1.281 57.380 56.100 -0.001 0.000 0.989 50 R CB -0.200 30.053 30.300 -0.078 0.000 0.869 50 R HN 0.291 nan 8.270 nan 0.000 0.459 51 D N 0.201 120.625 120.400 0.040 0.000 2.363 51 D HA -0.002 4.636 4.640 -0.003 0.000 0.226 51 D C -0.356 175.963 176.300 0.032 0.000 1.020 51 D CA 0.883 54.911 54.000 0.046 0.000 0.892 51 D CB 0.212 41.039 40.800 0.045 0.000 0.900 51 D HN 0.124 nan 8.370 nan 0.000 0.531 52 K N 0.701 121.086 120.400 -0.024 0.000 2.185 52 K HA 0.255 4.573 4.320 -0.003 0.000 0.269 52 K C -0.701 175.788 176.600 -0.184 0.000 0.987 52 K CA -0.724 55.355 56.287 -0.347 0.000 0.865 52 K CB 1.698 33.723 32.500 -0.791 0.000 1.090 52 K HN -0.198 nan 8.250 nan 0.000 0.450 53 D N 3.552 123.877 120.400 -0.125 0.000 2.381 53 D HA 0.213 4.851 4.640 -0.003 0.000 0.235 53 D C -2.002 174.367 176.300 0.114 0.000 1.068 53 D CA -2.467 51.605 54.000 0.119 0.000 0.832 53 D CB 1.849 42.740 40.800 0.152 0.000 1.101 53 D HN 0.126 nan 8.370 nan 0.000 0.515 54 P HA 0.011 nan 4.420 nan 0.000 0.225 54 P C 1.088 178.403 177.300 0.024 0.000 1.148 54 P CA 0.650 63.756 63.100 0.010 0.000 0.779 54 P CB 0.357 32.027 31.700 -0.049 0.000 0.780 55 R N -0.347 120.165 120.500 0.021 0.000 2.189 55 R HA -0.043 4.295 4.340 -0.003 0.000 0.223 55 R C 1.635 177.901 176.300 -0.056 0.000 1.092 55 R CA 1.051 57.121 56.100 -0.049 0.000 0.989 55 R CB -0.213 30.023 30.300 -0.106 0.000 0.876 55 R HN 0.099 nan 8.270 nan 0.000 0.457 56 K N -0.487 119.928 120.400 0.026 0.000 2.393 56 K HA 0.033 4.351 4.320 -0.003 0.000 0.193 56 K C 1.548 178.136 176.600 -0.020 0.000 1.026 56 K CA 0.682 56.975 56.287 0.009 0.000 1.064 56 K CB 0.691 33.248 32.500 0.095 0.000 0.833 56 K HN 0.102 nan 8.250 nan 0.000 0.521 57 S N -1.065 114.659 115.700 0.040 0.000 2.520 57 S HA 0.269 4.737 4.470 -0.003 0.000 0.219 57 S C 0.540 175.146 174.600 0.010 0.000 1.028 57 S CA -0.498 57.753 58.200 0.085 0.000 0.921 57 S CB 0.161 63.488 63.200 0.212 0.000 0.844 57 S HN -0.003 nan 8.310 nan 0.000 0.495 58 I N 3.380 123.884 120.570 -0.110 0.000 2.395 58 I HA 0.339 4.507 4.170 -0.003 0.000 0.289 58 I C 0.189 176.129 176.117 -0.296 0.000 1.023 58 I CA -0.322 60.910 61.300 -0.115 0.000 1.350 58 I CB 0.663 38.605 38.000 -0.097 0.000 1.409 58 I HN 0.327 nan 8.210 nan 0.000 0.507 59 H N 5.672 124.666 119.070 -0.127 0.000 2.797 59 H HA 0.428 4.982 4.556 -0.003 0.000 0.372 59 H C -1.174 174.105 175.328 -0.082 0.000 1.168 59 H CA -0.934 55.030 56.048 -0.140 0.000 1.163 59 H CB 2.775 32.365 29.762 -0.286 0.000 1.778 59 H HN 0.270 nan 8.280 nan 0.000 0.551 60 L N 3.116 124.372 121.223 0.055 0.000 2.301 60 L HA 0.286 4.623 4.340 -0.003 0.000 0.278 60 L C -0.714 176.164 176.870 0.013 0.000 1.022 60 L CA -0.339 54.514 54.840 0.022 0.000 0.854 60 L CB 0.241 42.303 42.059 0.004 0.000 1.226 60 L HN 0.491 nan 8.230 nan 0.000 0.429 61 D N 2.269 122.658 120.400 -0.020 0.000 2.268 61 D HA 0.346 4.984 4.640 -0.003 0.000 0.249 61 D C -0.907 175.305 176.300 -0.146 0.000 1.008 61 D CA -0.319 53.634 54.000 -0.078 0.000 0.939 61 D CB 1.570 42.294 40.800 -0.126 0.000 1.170 61 D HN 0.407 nan 8.370 nan 0.000 0.468 62 D N 0.314 120.620 120.400 -0.158 0.000 2.249 62 D HA 0.373 5.011 4.640 -0.003 0.000 0.246 62 D C -0.515 175.611 176.300 -0.290 0.000 1.114 62 D CA -0.182 53.703 54.000 -0.191 0.000 0.854 62 D CB 1.780 42.516 40.800 -0.107 0.000 1.132 62 D HN -0.121 nan 8.370 nan 0.000 0.461 63 V N 4.357 124.023 119.914 -0.413 0.000 2.709 63 V HA 0.356 4.474 4.120 -0.003 0.000 0.308 63 V C -2.312 173.625 176.094 -0.261 0.000 1.062 63 V CA -1.855 60.177 62.300 -0.446 0.000 0.901 63 V CB 2.797 34.261 31.823 -0.598 0.000 1.003 63 V HN 0.408 nan 8.190 nan 0.000 0.425 64 P HA 0.130 nan 4.420 nan 0.000 0.271 64 P C -0.310 177.136 177.300 0.243 0.000 1.216 64 P CA 0.126 63.289 63.100 0.105 0.000 0.776 64 P CB 0.799 32.569 31.700 0.117 0.000 0.881 65 V N 5.662 125.728 119.914 0.253 0.000 2.599 65 V HA 0.055 4.173 4.120 -0.003 0.000 0.300 65 V C -1.236 174.870 176.094 0.020 0.000 1.034 65 V CA -0.712 61.711 62.300 0.205 0.000 1.115 65 V CB -0.433 31.437 31.823 0.078 0.000 0.934 65 V HN 0.643 nan 8.190 nan 0.000 0.485 66 P HA 0.175 nan 4.420 nan 0.000 0.277 66 P C -0.322 176.827 177.300 -0.251 0.000 1.240 66 P CA -0.571 62.293 63.100 -0.393 0.000 0.798 66 P CB 0.689 31.667 31.700 -1.204 0.000 0.979 67 E N 2.148 122.242 120.200 -0.176 0.000 2.417 67 E HA 0.050 4.398 4.350 -0.003 0.000 0.261 67 E C -0.573 175.957 176.600 -0.117 0.000 1.000 67 E CA -0.315 56.021 56.400 -0.107 0.000 0.919 67 E CB 0.231 29.895 29.700 -0.060 0.000 0.955 67 E HN 0.400 nan 8.360 nan 0.000 0.455 68 L N 5.117 126.289 121.223 -0.085 0.000 2.361 68 L HA 0.330 4.668 4.340 -0.003 0.000 0.278 68 L C 0.578 177.429 176.870 -0.032 0.000 1.113 68 L CA -0.099 54.701 54.840 -0.066 0.000 0.849 68 L CB 0.538 42.565 42.059 -0.054 0.000 1.155 68 L HN 0.730 nan 8.230 nan 0.000 0.452 69 G N 4.865 113.656 108.800 -0.015 0.000 2.642 69 G HA2 0.557 4.515 3.960 -0.003 0.000 0.291 69 G HA3 0.557 4.515 3.960 -0.003 0.000 0.291 69 G C -2.814 172.096 174.900 0.015 0.000 1.345 69 G CA -1.170 43.936 45.100 0.010 0.000 1.043 69 G HN 0.420 nan 8.290 nan 0.000 0.528 70 P HA 0.317 nan 4.420 nan 0.000 0.280 70 P C 0.633 177.952 177.300 0.031 0.000 1.244 70 P CA 0.978 64.094 63.100 0.027 0.000 0.784 70 P CB 1.303 33.020 31.700 0.028 0.000 0.913 71 G N 1.394 110.213 108.800 0.031 0.000 2.176 71 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.253 71 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.253 71 G C 0.027 174.938 174.900 0.018 0.000 0.979 71 G CA -0.109 45.011 45.100 0.033 0.000 0.641 71 G HN 0.541 nan 8.290 nan 0.000 0.530 72 E N -0.482 119.723 120.200 0.008 0.000 2.303 72 E HA 0.829 5.177 4.350 -0.003 0.000 0.254 72 E C 0.081 176.660 176.600 -0.035 0.000 0.979 72 E CA -0.329 56.059 56.400 -0.020 0.000 0.843 72 E CB 1.851 31.545 29.700 -0.009 0.000 1.245 72 E HN 0.981 nan 8.360 nan 0.000 0.413 73 A N 1.031 123.806 122.820 -0.075 0.000 2.547 73 A HA 0.517 4.834 4.320 -0.003 0.000 0.297 73 A C -1.567 175.951 177.584 -0.110 0.000 1.056 73 A CA -0.635 51.349 52.037 -0.088 0.000 0.688 73 A CB 0.789 19.718 19.000 -0.117 0.000 1.282 73 A HN 0.441 nan 8.150 nan 0.000 0.400 74 L N 2.050 123.213 121.223 -0.099 0.000 2.289 74 L HA 0.641 4.979 4.340 -0.003 0.000 0.285 74 L C -0.780 176.020 176.870 -0.118 0.000 1.049 74 L CA -0.789 53.981 54.840 -0.118 0.000 0.804 74 L CB 1.624 43.612 42.059 -0.117 0.000 1.195 74 L HN 0.470 nan 8.230 nan 0.000 0.428 75 V N 2.469 122.304 119.914 -0.131 0.000 2.588 75 V HA 0.497 4.615 4.120 -0.003 0.000 0.304 75 V C 0.167 176.184 176.094 -0.128 0.000 1.042 75 V CA -0.833 61.392 62.300 -0.124 0.000 0.877 75 V CB 1.838 33.578 31.823 -0.137 0.000 0.996 75 V HN 0.825 nan 8.190 nan 0.000 0.425 76 A N 4.555 127.299 122.820 -0.127 0.000 2.395 76 A HA 0.582 4.900 4.320 -0.003 0.000 0.286 76 A C -0.192 177.296 177.584 -0.160 0.000 1.193 76 A CA -0.175 51.776 52.037 -0.143 0.000 0.852 76 A CB 0.067 18.982 19.000 -0.143 0.000 1.118 76 A HN 0.766 nan 8.150 nan 0.000 0.524 77 V N 5.474 125.311 119.914 -0.129 0.000 2.385 77 V HA 0.085 4.203 4.120 -0.003 0.000 0.269 77 V C 1.022 177.019 176.094 -0.161 0.000 1.043 77 V CA -0.376 61.865 62.300 -0.098 0.000 0.906 77 V CB 0.965 32.788 31.823 0.000 0.000 0.995 77 V HN 0.983 nan 8.190 nan 0.000 0.467 78 M N 3.056 122.495 119.600 -0.267 0.000 2.334 78 M HA 0.316 4.794 4.480 -0.003 0.000 0.266 78 M C 0.696 176.934 176.300 -0.103 0.000 1.082 78 M CA 0.873 55.952 55.300 -0.368 0.000 1.141 78 M CB -0.212 31.779 32.600 -1.014 0.000 1.380 78 M HN 0.773 nan 8.290 nan 0.000 0.440 79 A N -1.316 121.512 122.820 0.013 0.000 2.601 79 A HA 0.664 4.982 4.320 -0.003 0.000 0.291 79 A C -0.688 176.950 177.584 0.091 0.000 1.075 79 A CA -0.413 51.671 52.037 0.079 0.000 0.671 79 A CB 1.452 20.542 19.000 0.149 0.000 1.277 79 A HN 0.116 nan 8.150 nan 0.000 0.417 80 S N -1.090 114.657 115.700 0.078 0.000 2.843 80 S HA 0.908 5.376 4.470 -0.003 0.000 0.301 80 S C -0.621 174.006 174.600 0.046 0.000 1.206 80 S CA 0.439 58.681 58.200 0.071 0.000 0.875 80 S CB 1.231 64.463 63.200 0.053 0.000 1.248 80 S HN 2.445 nan 8.310 nan 0.000 0.555 81 S N -0.107 115.604 115.700 0.019 0.000 2.651 81 S HA 0.762 5.230 4.470 -0.003 0.000 0.279 81 S C -1.505 173.066 174.600 -0.049 0.000 1.148 81 S CA -0.646 57.550 58.200 -0.006 0.000 0.837 81 S CB 1.038 64.235 63.200 -0.004 0.000 1.138 81 S HN 0.701 nan 8.310 nan 0.000 0.478 82 V N 2.838 122.707 119.914 -0.075 0.000 2.383 82 V HA 0.468 4.586 4.120 -0.003 0.000 0.275 82 V C -0.132 175.856 176.094 -0.177 0.000 1.036 82 V CA -0.617 61.608 62.300 -0.125 0.000 0.889 82 V CB 0.655 32.396 31.823 -0.136 0.000 0.985 82 V HN 0.818 nan 8.190 nan 0.000 0.459 83 N N 2.627 121.221 118.700 -0.177 0.000 2.432 83 N HA 0.362 5.100 4.740 -0.003 0.000 0.292 83 N C 0.556 175.927 175.510 -0.232 0.000 1.193 83 N CA -0.577 52.350 53.050 -0.205 0.000 0.878 83 N CB 1.735 40.168 38.487 -0.089 0.000 1.252 83 N HN 0.543 nan 8.380 nan 0.000 0.520 84 Y N 0.857 121.096 120.300 -0.102 0.000 2.274 84 Y HA -0.236 4.312 4.550 -0.004 0.000 0.290 84 Y C 2.278 178.048 175.900 -0.218 0.000 1.145 84 Y CA 1.233 59.216 58.100 -0.194 0.000 1.203 84 Y CB -0.036 38.343 38.460 -0.135 0.000 0.984 84 Y HN 0.606 nan 8.280 nan 0.000 0.533 85 N N -0.221 118.487 118.700 0.014 0.000 2.166 85 N HA -0.166 4.572 4.740 -0.003 0.000 0.186 85 N C 1.495 176.972 175.510 -0.054 0.000 1.019 85 N CA 1.823 54.806 53.050 -0.112 0.000 0.856 85 N CB -1.100 37.142 38.487 -0.408 0.000 0.993 85 N HN 0.148 nan 8.380 nan 0.000 0.426 86 S N 0.416 116.065 115.700 -0.085 0.000 2.359 86 S HA -0.067 4.401 4.470 -0.003 0.000 0.224 86 S C 2.161 176.693 174.600 -0.113 0.000 1.035 86 S CA 1.235 59.373 58.200 -0.102 0.000 1.018 86 S CB -0.621 62.495 63.200 -0.139 0.000 0.876 86 S HN 0.217 nan 8.310 nan 0.000 0.448 87 V N 2.231 122.057 119.914 -0.148 0.000 2.261 87 V HA -0.198 3.920 4.120 -0.003 0.000 0.246 87 V C 2.336 178.320 176.094 -0.183 0.000 1.047 87 V CA 1.760 63.943 62.300 -0.195 0.000 1.015 87 V CB -0.840 30.861 31.823 -0.203 0.000 0.642 87 V HN 0.525 nan 8.190 nan 0.000 0.446 88 H N 0.088 119.131 119.070 -0.045 0.000 2.390 88 H HA -0.173 4.381 4.556 -0.004 0.000 0.298 88 H C 2.623 177.946 175.328 -0.007 0.000 1.106 88 H CA 2.208 58.243 56.048 -0.021 0.000 1.297 88 H CB -0.668 29.105 29.762 0.019 0.000 1.375 88 H HN 0.578 nan 8.280 nan 0.000 0.509 89 T N -0.901 113.726 114.554 0.121 0.000 2.857 89 T HA -0.080 4.268 4.350 -0.003 0.000 0.266 89 T C 2.320 176.889 174.700 -0.217 0.000 1.048 89 T CA 1.352 63.480 62.100 0.048 0.000 1.139 89 T CB -0.203 68.712 68.868 0.077 0.000 0.874 89 T HN 0.215 nan 8.240 nan 0.000 0.455 90 S N 1.334 116.884 115.700 -0.249 0.000 2.374 90 S HA -0.002 4.466 4.470 -0.003 0.000 0.227 90 S C 1.800 176.071 174.600 -0.548 0.000 1.037 90 S CA 1.692 59.679 58.200 -0.355 0.000 1.024 90 S CB -0.442 62.621 63.200 -0.228 0.000 0.861 90 S HN 0.633 nan 8.310 nan 0.000 0.456 91 I N -0.011 120.333 120.570 -0.377 0.000 3.251 91 I HA 0.077 4.245 4.170 -0.003 0.000 0.277 91 I C -0.324 175.796 176.117 0.006 0.000 1.268 91 I CA 0.153 61.299 61.300 -0.257 0.000 1.449 91 I CB -0.343 37.504 38.000 -0.255 0.000 1.083 91 I HN 0.152 nan 8.210 nan 0.000 0.464 92 F N 0.962 121.048 119.950 0.227 0.000 3.040 92 F HA -0.211 4.314 4.527 -0.003 0.000 0.298 92 F C 0.322 176.227 175.800 0.176 0.000 0.948 92 F CA 0.223 58.354 58.000 0.220 0.000 1.022 92 F CB -2.134 37.022 39.000 0.261 0.000 1.023 92 F HN 0.212 nan 8.300 nan 0.000 0.742 93 E N 0.384 120.728 120.200 0.240 0.000 2.212 93 E HA 0.307 4.655 4.350 -0.003 0.000 0.268 93 E C -1.573 175.099 176.600 0.119 0.000 0.902 93 E CA -1.763 54.739 56.400 0.170 0.000 0.779 93 E CB 1.771 31.552 29.700 0.135 0.000 1.172 93 E HN -0.140 nan 8.360 nan 0.000 0.409 94 P HA -0.019 nan 4.420 nan 0.000 0.220 94 P C 0.010 177.388 177.300 0.129 0.000 1.148 94 P CA 1.098 64.249 63.100 0.086 0.000 0.803 94 P CB 0.378 32.108 31.700 0.050 0.000 0.782 95 L N -2.509 118.803 121.223 0.148 0.000 2.277 95 L HA 0.375 4.713 4.340 -0.003 0.000 0.254 95 L C 0.406 177.420 176.870 0.239 0.000 1.044 95 L CA -1.150 53.794 54.840 0.174 0.000 0.842 95 L CB 1.682 43.815 42.059 0.123 0.000 1.422 95 L HN -0.292 nan 8.230 nan 0.000 0.422 96 S N -1.939 113.929 115.700 0.279 0.000 2.600 96 S HA 0.112 4.580 4.470 -0.003 0.000 0.265 96 S C 0.891 175.599 174.600 0.180 0.000 1.325 96 S CA 0.124 58.549 58.200 0.376 0.000 1.002 96 S CB 1.084 64.571 63.200 0.477 0.000 0.921 96 S HN 0.791 nan 8.310 nan 0.000 0.554 97 T N -1.553 113.033 114.554 0.052 0.000 3.088 97 T HA 0.117 4.465 4.350 -0.003 0.000 0.259 97 T C 1.081 175.622 174.700 -0.265 0.000 1.122 97 T CA 0.219 62.191 62.100 -0.213 0.000 1.095 97 T CB -0.755 67.944 68.868 -0.281 0.000 0.930 97 T HN 0.551 nan 8.240 nan 0.000 0.508 98 F N 2.311 122.273 119.950 0.020 0.000 2.234 98 F HA 0.187 4.711 4.527 -0.003 0.000 0.299 98 F C 2.737 178.520 175.800 -0.029 0.000 1.087 98 F CA 0.591 58.571 58.000 -0.034 0.000 1.340 98 F CB -0.889 38.104 39.000 -0.012 0.000 1.031 98 F HN 0.302 nan 8.300 nan 0.000 0.500 99 G N 0.415 109.315 108.800 0.167 0.000 2.586 99 G HA2 -0.377 3.581 3.960 -0.003 0.000 0.218 99 G HA3 -0.377 3.581 3.960 -0.003 0.000 0.218 99 G C 1.602 176.544 174.900 0.070 0.000 1.216 99 G CA 1.159 46.320 45.100 0.102 0.000 0.786 99 G HN 0.350 nan 8.290 nan 0.000 0.583 100 F N 1.352 121.264 119.950 -0.063 0.000 2.091 100 F HA -0.079 4.446 4.527 -0.003 0.000 0.299 100 F C 2.618 178.379 175.800 -0.065 0.000 1.103 100 F CA 1.589 59.539 58.000 -0.083 0.000 1.228 100 F CB -0.273 38.620 39.000 -0.179 0.000 0.984 100 F HN 0.062 nan 8.300 nan 0.000 0.477 101 L N -0.092 121.121 121.223 -0.017 0.000 2.079 101 L HA -0.235 4.103 4.340 -0.003 0.000 0.210 101 L C 2.351 179.173 176.870 -0.080 0.000 1.081 101 L CA 1.688 56.478 54.840 -0.084 0.000 0.752 101 L CB -0.835 41.137 42.059 -0.145 0.000 0.896 101 L HN 0.260 nan 8.230 nan 0.000 0.433 102 E N -0.039 120.128 120.200 -0.055 0.000 2.015 102 E HA -0.172 4.176 4.350 -0.003 0.000 0.191 102 E C 2.378 178.914 176.600 -0.107 0.000 0.991 102 E CA 0.903 57.272 56.400 -0.052 0.000 0.802 102 E CB -0.055 29.635 29.700 -0.016 0.000 0.759 102 E HN 0.414 nan 8.360 nan 0.000 0.447 103 R N -0.079 120.332 120.500 -0.148 0.000 2.081 103 R HA -0.165 4.173 4.340 -0.003 0.000 0.235 103 R C 2.343 178.496 176.300 -0.246 0.000 1.131 103 R CA 1.370 57.366 56.100 -0.173 0.000 0.960 103 R CB -0.418 29.790 30.300 -0.154 0.000 0.856 103 R HN 0.258 nan 8.270 nan 0.000 0.436 104 Y N 0.982 120.954 120.300 -0.546 0.000 2.293 104 Y HA -0.067 4.481 4.550 -0.003 0.000 0.291 104 Y C 2.240 177.983 175.900 -0.261 0.000 1.137 104 Y CA 1.410 59.192 58.100 -0.529 0.000 1.202 104 Y CB -0.430 37.464 38.460 -0.945 0.000 0.990 104 Y HN 0.066 nan 8.280 nan 0.000 0.537 105 G N -0.082 108.635 108.800 -0.138 0.000 2.498 105 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.219 105 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.219 105 G C 1.665 176.480 174.900 -0.141 0.000 1.119 105 G CA 0.578 45.629 45.100 -0.082 0.000 0.766 105 G HN 0.383 nan 8.290 nan 0.000 0.552 106 R N -0.337 120.053 120.500 -0.184 0.000 2.153 106 R HA 0.069 4.406 4.340 -0.003 0.000 0.218 106 R C 2.499 178.695 176.300 -0.174 0.000 1.072 106 R CA 0.586 56.596 56.100 -0.149 0.000 0.990 106 R CB -0.203 30.017 30.300 -0.132 0.000 0.889 106 R HN 0.308 nan 8.270 nan 0.000 0.452 107 V N 0.600 120.346 119.914 -0.280 0.000 2.295 107 V HA -0.185 3.933 4.120 -0.003 0.000 0.246 107 V C 1.181 177.166 176.094 -0.181 0.000 1.049 107 V CA 1.811 63.947 62.300 -0.274 0.000 1.024 107 V CB -0.452 31.094 31.823 -0.462 0.000 0.648 107 V HN 0.455 nan 8.190 nan 0.000 0.447 108 S N -2.320 113.281 115.700 -0.166 0.000 2.688 108 S HA 0.361 4.829 4.470 -0.003 0.000 0.275 108 S C 0.037 174.610 174.600 -0.044 0.000 1.175 108 S CA -0.454 57.697 58.200 -0.082 0.000 0.818 108 S CB 1.621 64.786 63.200 -0.057 0.000 1.157 108 S HN 0.064 nan 8.310 nan 0.000 0.482 109 D N 0.309 120.700 120.400 -0.014 0.000 2.183 109 D HA 0.057 4.695 4.640 -0.003 0.000 0.203 109 D C 1.844 178.165 176.300 0.036 0.000 0.969 109 D CA 0.715 54.719 54.000 0.005 0.000 0.842 109 D CB -0.168 40.634 40.800 0.004 0.000 0.957 109 D HN 0.295 nan 8.370 nan 0.000 0.484 110 L N 0.829 122.084 121.223 0.052 0.000 2.056 110 L HA -0.044 4.294 4.340 -0.003 0.000 0.207 110 L C 2.442 179.432 176.870 0.199 0.000 1.078 110 L CA 1.085 55.987 54.840 0.104 0.000 0.749 110 L CB -1.495 40.627 42.059 0.106 0.000 0.901 110 L HN -0.048 nan 8.230 nan 0.000 0.433 111 A N -0.805 122.118 122.820 0.172 0.000 1.972 111 A HA -0.196 4.122 4.320 -0.003 0.000 0.219 111 A C 2.379 180.113 177.584 0.249 0.000 1.169 111 A CA 1.315 53.505 52.037 0.255 0.000 0.635 111 A CB -0.350 18.602 19.000 -0.079 0.000 0.810 111 A HN 0.190 nan 8.150 nan 0.000 0.446 112 K N 0.106 120.575 120.400 0.114 0.000 2.148 112 K HA -0.067 4.251 4.320 -0.003 0.000 0.204 112 K C 2.067 178.721 176.600 0.089 0.000 1.050 112 K CA 0.978 57.306 56.287 0.069 0.000 0.942 112 K CB -0.285 32.228 32.500 0.021 0.000 0.724 112 K HN 0.536 nan 8.250 nan 0.000 0.446 113 R N -0.373 120.187 120.500 0.100 0.000 2.154 113 R HA -0.156 4.182 4.340 -0.003 0.000 0.248 113 R C 2.081 178.429 176.300 0.080 0.000 1.155 113 R CA 1.465 57.609 56.100 0.075 0.000 0.979 113 R CB -0.373 29.938 30.300 0.018 0.000 0.869 113 R HN 0.406 nan 8.270 nan 0.000 0.452 114 H N -0.570 118.590 119.070 0.150 0.000 2.529 114 H HA -0.020 4.534 4.556 -0.003 0.000 0.277 114 H C 0.233 175.476 175.328 -0.142 0.000 0.999 114 H CA 0.477 56.488 56.048 -0.062 0.000 1.256 114 H CB -0.056 29.680 29.762 -0.043 0.000 1.402 114 H HN 0.103 nan 8.280 nan 0.000 0.566 115 D N 1.249 121.671 120.400 0.037 0.000 2.435 115 D HA 0.226 4.863 4.640 -0.003 0.000 0.230 115 D C -0.472 175.791 176.300 -0.061 0.000 1.215 115 D CA 0.078 54.073 54.000 -0.009 0.000 0.947 115 D CB -0.433 40.367 40.800 0.001 0.000 1.048 115 D HN 0.122 nan 8.370 nan 0.000 0.512 116 L N 4.180 125.339 121.223 -0.107 0.000 2.415 116 L HA 0.420 4.757 4.340 -0.003 0.000 0.256 116 L C -1.513 175.238 176.870 -0.198 0.000 1.010 116 L CA -1.891 52.802 54.840 -0.246 0.000 0.826 116 L CB 2.758 44.477 42.059 -0.566 0.000 1.405 116 L HN 0.065 nan 8.230 nan 0.000 0.410 117 P HA -0.101 nan 4.420 nan 0.000 0.228 117 P C -0.775 176.488 177.300 -0.062 0.000 1.151 117 P CA 1.273 64.252 63.100 -0.202 0.000 0.770 117 P CB -0.154 31.479 31.700 -0.113 0.000 0.786 118 Y N -2.506 117.874 120.300 0.133 0.000 2.570 118 Y HA 0.684 5.232 4.550 -0.004 0.000 0.345 118 Y C -0.450 175.733 175.900 0.471 0.000 1.014 118 Y CA -1.809 56.493 58.100 0.336 0.000 1.063 118 Y CB 0.927 39.497 38.460 0.183 0.000 1.272 118 Y HN -0.181 nan 8.280 nan 0.000 0.477 119 H N 1.466 120.803 119.070 0.445 0.000 2.727 119 H HA 0.615 5.169 4.556 -0.003 0.000 0.330 119 H C -1.713 173.680 175.328 0.110 0.000 0.986 119 H CA -1.002 55.084 56.048 0.064 0.000 1.251 119 H CB 1.548 31.100 29.762 -0.350 0.000 1.493 119 H HN 0.724 nan 8.280 nan 0.000 0.515 120 V N 7.720 127.786 119.914 0.254 0.000 2.432 120 V HA 0.143 4.261 4.120 -0.003 0.000 0.271 120 V C 0.822 176.832 176.094 -0.139 0.000 1.046 120 V CA -0.207 62.157 62.300 0.107 0.000 0.945 120 V CB 0.264 32.242 31.823 0.259 0.000 0.992 120 V HN 0.547 nan 8.190 nan 0.000 0.471 121 I N 1.747 122.169 120.570 -0.247 0.000 3.474 121 I HA 1.082 5.250 4.170 -0.003 0.000 0.294 121 I C 0.380 176.313 176.117 -0.306 0.000 1.185 121 I CA -0.804 60.268 61.300 -0.379 0.000 1.003 121 I CB 1.859 39.627 38.000 -0.388 0.000 1.327 121 I HN 0.852 nan 8.210 nan 0.000 0.541 122 G N 0.981 109.573 108.800 -0.348 0.000 3.069 122 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.686 122 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.686 122 G C -0.370 174.141 174.900 -0.648 0.000 1.161 122 G CA -0.180 44.707 45.100 -0.355 0.000 0.804 122 G HN 0.764 nan 8.290 nan 0.000 0.608 123 S N 1.016 116.465 115.700 -0.418 0.000 2.730 123 S HA 0.340 4.808 4.470 -0.003 0.000 0.244 123 S C 0.049 174.720 174.600 0.119 0.000 1.022 123 S CA -0.061 57.927 58.200 -0.353 0.000 1.014 123 S CB 0.545 63.662 63.200 -0.138 0.000 0.963 123 S HN 0.666 nan 8.310 nan 0.000 0.540 124 D N 1.350 121.829 120.400 0.132 0.000 2.477 124 D HA 0.766 5.404 4.640 -0.003 0.000 0.234 124 D C -0.951 175.545 176.300 0.327 0.000 1.048 124 D CA -0.383 53.771 54.000 0.258 0.000 0.959 124 D CB 2.431 43.296 40.800 0.109 0.000 1.408 124 D HN 0.153 nan 8.370 nan 0.000 0.496 125 L N -1.339 120.035 121.223 0.252 0.000 2.731 125 L HA 0.799 5.137 4.340 -0.003 0.000 0.256 125 L C -2.238 174.703 176.870 0.119 0.000 0.947 125 L CA -0.781 54.179 54.840 0.199 0.000 0.914 125 L CB 1.334 43.558 42.059 0.275 0.000 1.470 125 L HN 0.398 nan 8.230 nan 0.000 0.421 126 A N 1.208 124.106 122.820 0.131 0.000 2.442 126 A HA 1.001 5.319 4.320 -0.003 0.000 0.284 126 A C -0.213 177.489 177.584 0.196 0.000 1.058 126 A CA 0.383 52.537 52.037 0.195 0.000 0.738 126 A CB 0.977 20.142 19.000 0.274 0.000 1.242 126 A HN 2.003 nan 8.150 nan 0.000 0.421 127 G N -0.195 108.692 108.800 0.145 0.000 2.791 127 G HA2 0.608 4.566 3.960 -0.003 0.000 0.158 127 G HA3 0.608 4.566 3.960 -0.003 0.000 0.158 127 G C -1.557 173.356 174.900 0.023 0.000 1.193 127 G CA 0.174 45.230 45.100 -0.074 0.000 1.032 127 G HN 1.335 nan 8.290 nan 0.000 0.557 128 V N 0.555 120.422 119.914 -0.079 0.000 2.733 128 V HA 0.474 4.592 4.120 -0.003 0.000 0.306 128 V C -0.094 175.972 176.094 -0.047 0.000 1.084 128 V CA -0.707 61.583 62.300 -0.017 0.000 0.905 128 V CB 1.654 33.464 31.823 -0.022 0.000 1.010 128 V HN 0.629 nan 8.190 nan 0.000 0.424 129 V N 5.806 125.706 119.914 -0.024 0.000 2.529 129 V HA 0.117 4.235 4.120 -0.003 0.000 0.292 129 V C 1.096 177.177 176.094 -0.022 0.000 1.028 129 V CA 0.453 62.730 62.300 -0.038 0.000 1.074 129 V CB 0.690 32.510 31.823 -0.005 0.000 0.958 129 V HN 0.751 nan 8.190 nan 0.000 0.481 130 L N 4.176 125.372 121.223 -0.045 0.000 2.189 130 L HA 0.275 4.613 4.340 -0.003 0.000 0.199 130 L C 0.984 177.840 176.870 -0.024 0.000 1.074 130 L CA 0.743 55.560 54.840 -0.038 0.000 0.783 130 L CB 0.032 42.054 42.059 -0.062 0.000 0.955 130 L HN 0.532 nan 8.230 nan 0.000 0.460 131 R N -0.565 119.916 120.500 -0.032 0.000 2.725 131 R HA 0.412 4.750 4.340 -0.003 0.000 0.277 131 R C -0.916 175.377 176.300 -0.011 0.000 0.987 131 R CA -0.331 55.758 56.100 -0.019 0.000 0.901 131 R CB 2.105 32.386 30.300 -0.031 0.000 1.207 131 R HN -0.189 nan 8.270 nan 0.000 0.463 132 T N 0.139 114.699 114.554 0.011 0.000 2.895 132 T HA 0.567 4.915 4.350 -0.003 0.000 0.283 132 T C 0.294 175.003 174.700 0.016 0.000 1.014 132 T CA -0.306 61.810 62.100 0.028 0.000 1.037 132 T CB 1.385 70.290 68.868 0.062 0.000 1.006 132 T HN 0.670 nan 8.240 nan 0.000 0.468 133 G N 3.224 112.034 108.800 0.018 0.000 2.563 133 G HA2 0.570 4.528 3.960 -0.003 0.000 0.283 133 G HA3 0.570 4.528 3.960 -0.003 0.000 0.283 133 G C -2.672 172.242 174.900 0.023 0.000 1.309 133 G CA -1.218 43.890 45.100 0.014 0.000 1.022 133 G HN 0.532 nan 8.290 nan 0.000 0.501 134 P HA 0.328 nan 4.420 nan 0.000 0.279 134 P C 0.608 177.925 177.300 0.028 0.000 1.239 134 P CA 0.912 64.025 63.100 0.022 0.000 0.789 134 P CB 1.317 33.027 31.700 0.017 0.000 0.933 135 G N 0.930 109.747 108.800 0.028 0.000 2.148 135 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.254 135 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.254 135 G C -0.149 174.778 174.900 0.044 0.000 0.981 135 G CA -0.153 44.967 45.100 0.032 0.000 0.670 135 G HN 0.504 nan 8.290 nan 0.000 0.528 136 V N 0.330 120.276 119.914 0.053 0.000 2.350 136 V HA 0.437 4.555 4.120 -0.003 0.000 0.276 136 V C 0.794 176.930 176.094 0.070 0.000 1.028 136 V CA 0.218 62.567 62.300 0.083 0.000 0.860 136 V CB 1.257 33.143 31.823 0.105 0.000 0.990 136 V HN 0.394 nan 8.190 nan 0.000 0.453 137 N N 3.053 121.784 118.700 0.052 0.000 2.360 137 N HA 0.173 4.911 4.740 -0.003 0.000 0.211 137 N C 1.733 177.211 175.510 -0.053 0.000 1.147 137 N CA 0.573 53.626 53.050 0.006 0.000 0.866 137 N CB 0.481 38.962 38.487 -0.010 0.000 1.206 137 N HN 0.666 nan 8.380 nan 0.000 0.478 138 A N 0.077 122.831 122.820 -0.109 0.000 2.119 138 A HA 0.112 4.430 4.320 -0.003 0.000 0.216 138 A C -0.307 176.893 177.584 -0.641 0.000 1.152 138 A CA 0.540 52.337 52.037 -0.399 0.000 0.708 138 A CB -0.174 18.532 19.000 -0.490 0.000 0.805 138 A HN 0.295 nan 8.150 nan 0.000 0.460 139 W N -0.583 120.746 121.300 0.049 0.000 2.844 139 W HA 0.576 5.233 4.660 -0.004 0.000 0.340 139 W C -0.091 176.446 176.519 0.030 0.000 1.093 139 W CA -0.697 56.677 57.345 0.048 0.000 1.212 139 W CB 1.061 30.551 29.460 0.049 0.000 1.422 139 W HN 0.284 nan 8.180 nan 0.000 0.515 140 Q N 1.167 121.140 119.800 0.287 0.000 2.495 140 Q HA 0.848 5.186 4.340 -0.003 0.000 0.287 140 Q C -0.721 175.367 176.000 0.146 0.000 1.078 140 Q CA -1.303 54.598 55.803 0.164 0.000 0.793 140 Q CB 1.826 30.626 28.738 0.102 0.000 1.459 140 Q HN 0.531 nan 8.270 nan 0.000 0.422 141 A N 0.241 123.115 122.820 0.090 0.000 2.531 141 A HA 0.433 4.751 4.320 -0.003 0.000 0.236 141 A C 1.251 178.879 177.584 0.072 0.000 1.062 141 A CA 1.083 53.158 52.037 0.063 0.000 0.760 141 A CB -0.972 18.050 19.000 0.037 0.000 0.995 141 A HN 1.720 nan 8.150 nan 0.000 0.501 142 G N 1.493 110.333 108.800 0.065 0.000 2.195 142 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.246 142 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.246 142 G C -0.032 174.935 174.900 0.111 0.000 0.984 142 G CA 0.286 45.432 45.100 0.077 0.000 0.633 142 G HN 0.844 nan 8.290 nan 0.000 0.525 143 D N 1.758 122.241 120.400 0.138 0.000 2.390 143 D HA 0.362 5.000 4.640 -0.003 0.000 0.249 143 D C 0.584 176.981 176.300 0.161 0.000 1.144 143 D CA 0.302 54.418 54.000 0.194 0.000 0.880 143 D CB 0.637 41.638 40.800 0.335 0.000 1.182 143 D HN 0.492 nan 8.370 nan 0.000 0.451 144 E N 1.226 121.532 120.200 0.178 0.000 2.152 144 E HA 0.309 4.656 4.350 -0.003 0.000 0.285 144 E C -0.219 176.454 176.600 0.120 0.000 1.043 144 E CA -0.531 55.979 56.400 0.184 0.000 0.839 144 E CB 1.181 30.979 29.700 0.163 0.000 1.069 144 E HN 0.225 nan 8.360 nan 0.000 0.399 145 V N 0.368 120.327 119.914 0.075 0.000 2.962 145 V HA 0.708 4.826 4.120 -0.003 0.000 0.313 145 V C -0.029 176.043 176.094 -0.038 0.000 1.099 145 V CA -1.019 61.240 62.300 -0.069 0.000 0.971 145 V CB 1.510 33.165 31.823 -0.280 0.000 1.028 145 V HN 0.382 nan 8.190 nan 0.000 0.430 146 V N -0.247 119.610 119.914 -0.095 0.000 3.177 146 V HA 1.078 5.196 4.120 -0.003 0.000 0.319 146 V C 0.195 176.212 176.094 -0.129 0.000 1.125 146 V CA -0.400 61.859 62.300 -0.068 0.000 1.029 146 V CB 1.493 33.290 31.823 -0.043 0.000 1.119 146 V HN 2.028 nan 8.190 nan 0.000 0.452 147 A N 0.212 122.979 122.820 -0.088 0.000 2.374 147 A HA 0.702 5.020 4.320 -0.003 0.000 0.305 147 A C -0.790 176.800 177.584 0.011 0.000 1.053 147 A CA -0.569 51.379 52.037 -0.149 0.000 0.726 147 A CB 0.806 19.559 19.000 -0.411 0.000 1.229 147 A HN 1.229 nan 8.150 nan 0.000 0.431 148 H N 0.986 120.013 119.070 -0.071 0.000 2.690 148 H HA 0.246 4.800 4.556 -0.004 0.000 0.365 148 H C 1.287 176.614 175.328 -0.002 0.000 1.142 148 H CA 0.045 56.099 56.048 0.010 0.000 1.417 148 H CB 1.123 30.927 29.762 0.071 0.000 1.446 148 H HN 0.796 nan 8.280 nan 0.000 0.599 149 C N 4.126 123.202 119.300 -0.374 0.000 2.754 149 C HA 0.370 4.828 4.460 -0.003 0.000 0.276 149 C C 0.504 175.251 174.990 -0.404 0.000 1.264 149 C CA -0.831 58.098 59.018 -0.149 0.000 1.700 149 C CB -1.654 26.079 27.740 -0.011 0.000 1.885 149 C HN 0.533 nan 8.230 nan 0.000 0.607 150 L N 2.449 123.239 121.223 -0.722 0.000 2.281 150 L HA 0.496 4.834 4.340 -0.003 0.000 0.285 150 L C 0.145 176.871 176.870 -0.240 0.000 1.074 150 L CA 0.324 54.894 54.840 -0.451 0.000 0.817 150 L CB 1.006 42.878 42.059 -0.312 0.000 1.168 150 L HN 0.282 nan 8.230 nan 0.000 0.434 151 S N 5.612 121.205 115.700 -0.178 0.000 2.498 151 S HA 0.732 5.200 4.470 -0.003 0.000 0.324 151 S C -0.761 173.786 174.600 -0.089 0.000 1.071 151 S CA -0.538 57.590 58.200 -0.118 0.000 1.113 151 S CB 0.446 63.599 63.200 -0.078 0.000 0.976 151 S HN 0.637 nan 8.310 nan 0.000 0.462 152 V N 3.114 122.993 119.914 -0.058 0.000 2.735 152 V HA 0.699 4.817 4.120 -0.003 0.000 0.310 152 V C 0.423 176.524 176.094 0.011 0.000 1.061 152 V CA -0.742 61.548 62.300 -0.016 0.000 0.913 152 V CB 1.849 33.668 31.823 -0.007 0.000 1.005 152 V HN 0.716 nan 8.190 nan 0.000 0.428 153 E N 2.037 122.268 120.200 0.051 0.000 2.166 153 E HA 0.268 4.616 4.350 -0.003 0.000 0.192 153 E C 1.036 177.686 176.600 0.083 0.000 0.967 153 E CA 0.649 57.095 56.400 0.076 0.000 0.840 153 E CB 0.130 29.899 29.700 0.116 0.000 0.795 153 E HN 0.779 nan 8.360 nan 0.000 0.470 154 L N 1.022 122.304 121.223 0.098 0.000 3.898 154 L HA -0.254 4.084 4.340 -0.003 0.000 0.407 154 L C 1.114 178.138 176.870 0.257 0.000 1.207 154 L CA 0.286 55.223 54.840 0.161 0.000 0.931 154 L CB -1.423 40.657 42.059 0.035 0.000 2.014 154 L HN 0.151 nan 8.230 nan 0.000 0.858 155 E N -0.262 120.033 120.200 0.159 0.000 2.112 155 E HA -0.029 4.319 4.350 -0.003 0.000 0.190 155 E C 1.309 177.961 176.600 0.086 0.000 0.979 155 E CA 0.851 57.318 56.400 0.113 0.000 0.814 155 E CB 0.208 29.955 29.700 0.078 0.000 0.762 155 E HN 0.455 nan 8.360 nan 0.000 0.460 156 S N 0.558 116.319 115.700 0.102 0.000 2.572 156 S HA 0.001 4.469 4.470 -0.003 0.000 0.279 156 S C 1.259 175.906 174.600 0.079 0.000 1.341 156 S CA 0.089 58.334 58.200 0.075 0.000 1.043 156 S CB 1.110 64.362 63.200 0.088 0.000 0.887 156 S HN 0.201 nan 8.310 nan 0.000 0.516 157 S N 2.275 117.970 115.700 -0.009 0.000 2.527 157 S HA 0.007 4.475 4.470 -0.003 0.000 0.222 157 S C 0.934 175.589 174.600 0.091 0.000 0.985 157 S CA 0.407 58.551 58.200 -0.092 0.000 0.921 157 S CB -0.281 62.844 63.200 -0.124 0.000 0.772 157 S HN 0.754 nan 8.310 nan 0.000 0.529 158 D N 2.502 122.970 120.400 0.112 0.000 2.218 158 D HA 0.020 4.658 4.640 -0.003 0.000 0.204 158 D C 1.757 178.142 176.300 0.142 0.000 0.976 158 D CA 1.343 55.408 54.000 0.108 0.000 0.853 158 D CB -0.639 40.213 40.800 0.086 0.000 0.939 158 D HN 0.612 nan 8.370 nan 0.000 0.481 159 G N -1.259 107.661 108.800 0.200 0.000 3.284 159 G HA2 -0.064 3.894 3.960 -0.003 0.000 0.236 159 G HA3 -0.064 3.894 3.960 -0.003 0.000 0.236 159 G C 0.805 175.765 174.900 0.101 0.000 1.158 159 G CA -0.274 44.908 45.100 0.135 0.000 0.774 159 G HN 0.394 nan 8.290 nan 0.000 0.545 160 H N -0.109 118.988 119.070 0.045 0.000 2.543 160 H HA 0.084 4.638 4.556 -0.003 0.000 0.269 160 H C 0.869 176.219 175.328 0.037 0.000 1.005 160 H CA 0.310 56.382 56.048 0.040 0.000 1.146 160 H CB 0.556 30.338 29.762 0.033 0.000 1.353 160 H HN 0.349 nan 8.280 nan 0.000 0.595 161 N N 0.875 119.645 118.700 0.117 0.000 2.377 161 N HA 0.017 4.755 4.740 -0.003 0.000 0.259 161 N C -1.705 173.843 175.510 0.062 0.000 1.332 161 N CA -0.059 53.037 53.050 0.077 0.000 0.877 161 N CB 0.725 39.255 38.487 0.072 0.000 1.299 161 N HN 0.143 nan 8.380 nan 0.000 0.501 162 D N -1.352 119.083 120.400 0.058 0.000 3.391 162 D HA -0.107 4.531 4.640 -0.003 0.000 0.116 162 D C 0.711 177.051 176.300 0.068 0.000 0.798 162 D CA 0.524 54.562 54.000 0.064 0.000 1.988 162 D CB -0.657 40.185 40.800 0.070 0.000 1.644 162 D HN 0.113 nan 8.370 nan 0.000 0.920 163 T N 0.198 114.788 114.554 0.061 0.000 3.025 163 T HA -0.131 4.216 4.350 -0.003 0.000 0.270 163 T C 1.905 176.653 174.700 0.081 0.000 1.126 163 T CA 0.452 62.584 62.100 0.053 0.000 1.105 163 T CB -0.145 68.751 68.868 0.046 0.000 0.884 163 T HN 0.352 nan 8.240 nan 0.000 0.522 164 M N 0.407 120.070 119.600 0.105 0.000 2.549 164 M HA 0.201 4.679 4.480 -0.003 0.000 0.260 164 M C 1.028 177.396 176.300 0.114 0.000 1.076 164 M CA 0.421 55.795 55.300 0.123 0.000 1.090 164 M CB -0.964 31.730 32.600 0.157 0.000 1.418 164 M HN 0.285 nan 8.290 nan 0.000 0.486 165 L N -0.438 120.843 121.223 0.097 0.000 2.592 165 L HA 0.101 4.439 4.340 -0.003 0.000 0.227 165 L C 0.381 177.305 176.870 0.089 0.000 1.127 165 L CA -0.078 54.816 54.840 0.090 0.000 0.884 165 L CB -1.085 41.024 42.059 0.083 0.000 1.065 165 L HN 0.090 nan 8.230 nan 0.000 0.457 166 D N 1.392 121.845 120.400 0.088 0.000 2.412 166 D HA 0.003 4.641 4.640 -0.003 0.000 0.257 166 D C -1.280 175.072 176.300 0.086 0.000 1.217 166 D CA -1.318 52.735 54.000 0.089 0.000 0.897 166 D CB 1.239 42.084 40.800 0.075 0.000 1.132 166 D HN 0.044 nan 8.370 nan 0.000 0.493 167 P HA -0.085 nan 4.420 nan 0.000 0.226 167 P C 0.036 177.402 177.300 0.109 0.000 1.153 167 P CA 0.702 63.857 63.100 0.091 0.000 0.777 167 P CB 0.400 32.151 31.700 0.085 0.000 0.794 168 E N -0.074 120.195 120.200 0.116 0.000 2.499 168 E HA 0.062 4.410 4.350 -0.003 0.000 0.207 168 E C 0.520 177.174 176.600 0.090 0.000 1.034 168 E CA -0.212 56.279 56.400 0.152 0.000 1.098 168 E CB -0.271 29.544 29.700 0.192 0.000 1.148 168 E HN 0.471 nan 8.360 nan 0.000 0.447 169 Q N -0.032 119.793 119.800 0.042 0.000 2.354 169 Q HA 0.432 4.770 4.340 -0.003 0.000 0.244 169 Q C -0.204 175.732 176.000 -0.106 0.000 0.969 169 Q CA -0.318 55.469 55.803 -0.026 0.000 0.885 169 Q CB 1.375 30.100 28.738 -0.021 0.000 1.241 169 Q HN -0.050 nan 8.270 nan 0.000 0.461 170 R N 1.186 121.584 120.500 -0.170 0.000 2.673 170 R HA 0.442 4.779 4.340 -0.003 0.000 0.281 170 R C -0.966 175.186 176.300 -0.248 0.000 0.991 170 R CA -0.960 54.986 56.100 -0.257 0.000 0.896 170 R CB 1.569 31.699 30.300 -0.282 0.000 1.201 170 R HN 0.607 nan 8.270 nan 0.000 0.457 171 I N 2.520 122.935 120.570 -0.258 0.000 2.337 171 I HA 0.049 4.217 4.170 -0.003 0.000 0.291 171 I C 0.181 176.251 176.117 -0.078 0.000 1.046 171 I CA -0.816 60.324 61.300 -0.267 0.000 1.324 171 I CB 0.172 37.968 38.000 -0.339 0.000 1.409 171 I HN 0.627 nan 8.210 nan 0.000 0.494 172 W N 7.773 128.943 121.300 -0.215 0.000 2.347 172 W HA 0.387 5.045 4.660 -0.004 0.000 0.333 172 W C 1.207 177.712 176.519 -0.023 0.000 1.383 172 W CA 1.104 58.383 57.345 -0.110 0.000 1.283 172 W CB 0.435 29.826 29.460 -0.114 0.000 1.253 172 W HN 0.888 nan 8.180 nan 0.000 0.563 173 G N 4.050 112.529 108.800 -0.536 0.000 2.176 173 G HA2 -0.418 3.540 3.960 -0.003 0.000 0.253 173 G HA3 -0.418 3.540 3.960 -0.003 0.000 0.253 173 G C 0.290 175.114 174.900 -0.126 0.000 0.979 173 G CA 0.449 45.224 45.100 -0.541 0.000 0.641 173 G HN 0.864 nan 8.290 nan 0.000 0.530 174 F N 0.339 120.179 119.950 -0.182 0.000 2.537 174 F HA 0.469 4.994 4.527 -0.003 0.000 0.275 174 F C 1.775 177.528 175.800 -0.079 0.000 0.947 174 F CA 1.207 59.154 58.000 -0.088 0.000 1.238 174 F CB 0.399 39.317 39.000 -0.136 0.000 1.071 174 F HN 0.107 nan 8.300 nan 0.000 0.749 175 E N 0.318 120.314 120.200 -0.340 0.000 2.501 175 E HA 0.177 4.525 4.350 -0.003 0.000 0.200 175 E C -0.326 176.109 176.600 -0.275 0.000 1.016 175 E CA 0.148 56.234 56.400 -0.524 0.000 0.921 175 E CB 0.533 29.733 29.700 -0.835 0.000 1.034 175 E HN 0.346 nan 8.360 nan 0.000 0.468 176 T N -2.770 111.653 114.554 -0.218 0.000 2.906 176 T HA 0.357 4.705 4.350 -0.003 0.000 0.295 176 T C -0.123 174.520 174.700 -0.096 0.000 1.075 176 T CA -1.003 60.961 62.100 -0.225 0.000 1.005 176 T CB 2.041 70.855 68.868 -0.089 0.000 1.136 176 T HN -0.219 nan 8.240 nan 0.000 0.498 177 N N -0.298 118.381 118.700 -0.035 0.000 2.431 177 N HA 0.396 5.134 4.740 -0.003 0.000 0.289 177 N C -0.239 175.168 175.510 -0.172 0.000 1.277 177 N CA -0.655 52.212 53.050 -0.305 0.000 0.972 177 N CB -0.189 37.713 38.487 -0.976 0.000 1.143 177 N HN 0.827 nan 8.380 nan 0.000 0.578 178 F N -2.522 117.621 119.950 0.322 0.000 3.074 178 F HA -0.144 4.381 4.527 -0.003 0.000 0.287 178 F C 1.180 177.164 175.800 0.307 0.000 0.932 178 F CA 0.409 58.612 58.000 0.337 0.000 0.995 178 F CB -2.402 36.793 39.000 0.326 0.000 0.966 178 F HN 0.356 nan 8.300 nan 0.000 0.721 179 G N 0.470 109.325 108.800 0.092 0.000 2.631 179 G HA2 0.412 4.370 3.960 -0.003 0.000 0.271 179 G HA3 0.412 4.370 3.960 -0.003 0.000 0.271 179 G C 1.079 175.937 174.900 -0.070 0.000 1.302 179 G CA -0.204 44.667 45.100 -0.382 0.000 1.002 179 G HN 0.698 nan 8.290 nan 0.000 0.519 180 G N -1.401 107.222 108.800 -0.294 0.000 2.880 180 G HA2 0.129 4.087 3.960 -0.003 0.000 0.209 180 G HA3 0.129 4.087 3.960 -0.003 0.000 0.209 180 G C 0.841 175.777 174.900 0.060 0.000 1.157 180 G CA -0.329 44.837 45.100 0.108 0.000 0.779 180 G HN 0.360 nan 8.290 nan 0.000 0.539 181 L N 1.659 122.872 121.223 -0.016 0.000 2.533 181 L HA 0.556 4.894 4.340 -0.003 0.000 0.239 181 L C 0.458 177.369 176.870 0.069 0.000 1.376 181 L CA -0.297 54.548 54.840 0.007 0.000 1.240 181 L CB -0.325 41.707 42.059 -0.046 0.000 1.487 181 L HN 0.204 nan 8.230 nan 0.000 0.419 182 A N 0.185 123.076 122.820 0.119 0.000 2.567 182 A HA 0.348 4.666 4.320 -0.003 0.000 0.291 182 A C 0.305 177.988 177.584 0.166 0.000 1.048 182 A CA -0.634 51.525 52.037 0.205 0.000 0.661 182 A CB 0.838 20.071 19.000 0.389 0.000 1.288 182 A HN 0.383 nan 8.150 nan 0.000 0.424 183 E N -0.122 120.202 120.200 0.207 0.000 2.347 183 E HA 0.033 4.381 4.350 -0.003 0.000 0.196 183 E C 0.047 176.614 176.600 -0.055 0.000 1.008 183 E CA 0.913 57.359 56.400 0.077 0.000 0.852 183 E CB 0.052 29.813 29.700 0.101 0.000 0.783 183 E HN 0.478 nan 8.360 nan 0.000 0.505 184 I N -0.083 120.363 120.570 -0.206 0.000 2.769 184 I HA 0.545 4.713 4.170 -0.003 0.000 0.298 184 I C -0.744 175.176 176.117 -0.328 0.000 1.128 184 I CA -0.891 60.139 61.300 -0.449 0.000 1.031 184 I CB 1.980 39.440 38.000 -0.900 0.000 1.235 184 I HN -0.193 nan 8.210 nan 0.000 0.423 185 A N 4.588 127.323 122.820 -0.142 0.000 2.515 185 A HA 0.766 5.084 4.320 -0.003 0.000 0.298 185 A C -1.788 175.821 177.584 0.041 0.000 1.059 185 A CA -0.509 51.586 52.037 0.096 0.000 0.698 185 A CB 2.124 21.325 19.000 0.335 0.000 1.289 185 A HN 0.569 nan 8.150 nan 0.000 0.404 186 L N 2.832 124.162 121.223 0.178 0.000 2.265 186 L HA 0.735 5.072 4.340 -0.003 0.000 0.289 186 L C -0.350 176.567 176.870 0.078 0.000 1.033 186 L CA -0.199 54.687 54.840 0.076 0.000 0.814 186 L CB 1.314 43.384 42.059 0.018 0.000 1.203 186 L HN 0.995 nan 8.230 nan 0.000 0.423 187 V N 1.533 121.347 119.914 -0.167 0.000 3.102 187 V HA 0.636 4.754 4.120 -0.003 0.000 0.312 187 V C -0.266 175.690 176.094 -0.229 0.000 1.135 187 V CA -1.252 60.821 62.300 -0.379 0.000 1.022 187 V CB 1.670 33.031 31.823 -0.770 0.000 1.056 187 V HN 0.665 nan 8.190 nan 0.000 0.436 188 K N 1.158 121.427 120.400 -0.218 0.000 2.319 188 K HA 0.278 4.596 4.320 -0.003 0.000 0.265 188 K C 1.407 177.888 176.600 -0.198 0.000 1.000 188 K CA 0.484 56.680 56.287 -0.151 0.000 0.943 188 K CB 0.977 33.401 32.500 -0.127 0.000 0.950 188 K HN 0.971 nan 8.250 nan 0.000 0.485 189 S N 0.617 116.254 115.700 -0.105 0.000 2.453 189 S HA -0.145 4.323 4.470 -0.003 0.000 0.231 189 S C 1.081 175.664 174.600 -0.029 0.000 1.005 189 S CA 1.058 59.221 58.200 -0.061 0.000 0.949 189 S CB -0.390 62.903 63.200 0.155 0.000 0.774 189 S HN 0.744 nan 8.310 nan 0.000 0.510 190 N N 1.084 119.711 118.700 -0.121 0.000 2.362 190 N HA 0.088 4.825 4.740 -0.003 0.000 0.211 190 N C 0.837 175.827 175.510 -0.868 0.000 1.170 190 N CA -0.047 52.773 53.050 -0.383 0.000 0.828 190 N CB -0.321 38.029 38.487 -0.229 0.000 1.034 190 N HN 0.571 nan 8.380 nan 0.000 0.475 191 Q N -0.376 119.128 119.800 -0.493 0.000 2.317 191 Q HA 0.310 4.648 4.340 -0.003 0.000 0.220 191 Q C -0.085 175.779 176.000 -0.227 0.000 0.873 191 Q CA -0.098 55.471 55.803 -0.391 0.000 0.936 191 Q CB 0.826 29.317 28.738 -0.412 0.000 1.105 191 Q HN 0.387 nan 8.270 nan 0.000 0.520 192 L N 1.513 122.585 121.223 -0.252 0.000 2.371 192 L HA 0.351 4.689 4.340 -0.003 0.000 0.272 192 L C -0.115 176.730 176.870 -0.042 0.000 1.124 192 L CA 0.259 54.834 54.840 -0.440 0.000 0.816 192 L CB 0.674 41.974 42.059 -1.265 0.000 1.129 192 L HN 0.049 nan 8.230 nan 0.000 0.448 193 M N 3.442 122.925 119.600 -0.196 0.000 2.550 193 M HA 0.435 4.913 4.480 -0.003 0.000 0.292 193 M C -2.670 173.542 176.300 -0.147 0.000 1.221 193 M CA -1.878 53.364 55.300 -0.097 0.000 0.873 193 M CB 2.587 35.063 32.600 -0.206 0.000 1.727 193 M HN 0.184 nan 8.290 nan 0.000 0.459 194 P HA 0.123 nan 4.420 nan 0.000 0.276 194 P C -1.196 176.055 177.300 -0.081 0.000 1.230 194 P CA -0.310 62.811 63.100 0.035 0.000 0.776 194 P CB 0.463 32.209 31.700 0.076 0.000 0.888 195 K N 5.038 125.417 120.400 -0.035 0.000 2.412 195 K HA 0.167 4.485 4.320 -0.003 0.000 0.281 195 K C -2.222 174.331 176.600 -0.080 0.000 1.027 195 K CA -1.453 54.796 56.287 -0.064 0.000 0.989 195 K CB -0.322 32.155 32.500 -0.039 0.000 0.935 195 K HN 0.291 nan 8.250 nan 0.000 0.475 196 P HA 0.048 nan 4.420 nan 0.000 0.268 196 P C -0.436 176.814 177.300 -0.083 0.000 1.204 196 P CA -0.186 62.880 63.100 -0.058 0.000 0.768 196 P CB 0.672 32.325 31.700 -0.079 0.000 0.842 197 D N 0.345 120.758 120.400 0.023 0.000 2.178 197 D HA -0.139 4.499 4.640 -0.003 0.000 0.202 197 D C 1.429 177.725 176.300 -0.007 0.000 0.974 197 D CA 1.466 55.462 54.000 -0.005 0.000 0.841 197 D CB -0.437 40.387 40.800 0.040 0.000 0.953 197 D HN 0.664 nan 8.370 nan 0.000 0.478 198 H N -1.666 117.371 119.070 -0.054 0.000 2.539 198 H HA 0.305 4.859 4.556 -0.004 0.000 0.267 198 H C 0.411 175.710 175.328 -0.049 0.000 0.982 198 H CA -0.156 55.873 56.048 -0.031 0.000 1.146 198 H CB -0.031 29.751 29.762 0.034 0.000 1.382 198 H HN 0.009 nan 8.280 nan 0.000 0.577 199 L N 1.334 122.303 121.223 -0.423 0.000 2.334 199 L HA 0.365 4.703 4.340 -0.003 0.000 0.270 199 L C 0.393 177.075 176.870 -0.313 0.000 1.018 199 L CA -1.246 53.377 54.840 -0.361 0.000 0.811 199 L CB 1.825 43.650 42.059 -0.390 0.000 1.271 199 L HN 0.334 nan 8.230 nan 0.000 0.443 200 S N -0.723 114.836 115.700 -0.235 0.000 2.645 200 S HA 0.155 4.623 4.470 -0.003 0.000 0.266 200 S C 0.651 175.116 174.600 -0.224 0.000 1.258 200 S CA -0.552 57.492 58.200 -0.259 0.000 0.990 200 S CB 0.531 63.675 63.200 -0.093 0.000 0.967 200 S HN 0.616 nan 8.310 nan 0.000 0.556 201 W N 1.171 122.459 121.300 -0.021 0.000 2.318 201 W HA -0.118 4.540 4.660 -0.004 0.000 0.313 201 W C 2.729 179.240 176.519 -0.015 0.000 1.221 201 W CA 1.185 58.520 57.345 -0.017 0.000 1.266 201 W CB -0.318 29.138 29.460 -0.006 0.000 1.150 201 W HN 0.886 nan 8.180 nan 0.000 0.496 202 E N 1.014 121.333 120.200 0.197 0.000 2.158 202 E HA -0.168 4.179 4.350 -0.003 0.000 0.191 202 E C 1.523 178.156 176.600 0.056 0.000 0.982 202 E CA 1.442 57.911 56.400 0.115 0.000 0.823 202 E CB -0.865 28.890 29.700 0.092 0.000 0.766 202 E HN 0.415 nan 8.360 nan 0.000 0.468 203 E N 1.221 121.431 120.200 0.018 0.000 2.077 203 E HA -0.098 4.250 4.350 -0.003 0.000 0.193 203 E C 2.112 178.696 176.600 -0.026 0.000 0.989 203 E CA 1.470 57.861 56.400 -0.015 0.000 0.800 203 E CB -0.155 29.512 29.700 -0.056 0.000 0.746 203 E HN 0.431 nan 8.360 nan 0.000 0.452 204 A N 0.995 123.790 122.820 -0.043 0.000 1.969 204 A HA -0.018 4.300 4.320 -0.003 0.000 0.218 204 A C 2.281 179.867 177.584 0.004 0.000 1.169 204 A CA 1.430 53.438 52.037 -0.049 0.000 0.635 204 A CB -0.388 18.568 19.000 -0.073 0.000 0.810 204 A HN 0.284 nan 8.150 nan 0.000 0.445 205 A N -0.387 122.463 122.820 0.051 0.000 2.067 205 A HA 0.344 4.662 4.320 -0.003 0.000 0.217 205 A C 2.354 179.962 177.584 0.039 0.000 1.156 205 A CA 1.432 53.508 52.037 0.065 0.000 0.683 205 A CB -0.679 18.380 19.000 0.098 0.000 0.808 205 A HN 0.884 nan 8.150 nan 0.000 0.455 206 A N 0.638 123.476 122.820 0.031 0.000 1.902 206 A HA 0.004 4.322 4.320 -0.003 0.000 0.217 206 A C 0.172 177.759 177.584 0.004 0.000 1.181 206 A CA 1.759 53.817 52.037 0.035 0.000 0.623 206 A CB -1.400 17.633 19.000 0.053 0.000 0.818 206 A HN 0.462 nan 8.150 nan 0.000 0.443 207 P HA 0.016 nan 4.420 nan 0.000 0.215 207 P C 1.784 178.917 177.300 -0.278 0.000 1.157 207 P CA 1.330 64.221 63.100 -0.349 0.000 0.856 207 P CB -0.385 31.136 31.700 -0.300 0.000 0.786 208 G N 1.186 109.925 108.800 -0.101 0.000 3.911 208 G HA2 -0.395 3.563 3.960 -0.003 0.000 0.245 208 G HA3 -0.395 3.563 3.960 -0.003 0.000 0.245 208 G C 1.425 176.353 174.900 0.046 0.000 0.892 208 G CA 1.550 46.651 45.100 0.003 0.000 0.727 208 G HN 0.366 nan 8.290 nan 0.000 1.411 209 L N -0.011 121.270 121.223 0.097 0.000 2.013 209 L HA -0.139 4.199 4.340 -0.003 0.000 0.212 209 L C 3.010 179.947 176.870 0.112 0.000 1.073 209 L CA 2.203 57.145 54.840 0.169 0.000 0.753 209 L CB -0.285 41.876 42.059 0.170 0.000 0.890 209 L HN 0.247 nan 8.230 nan 0.000 0.432 210 V N -0.196 119.723 119.914 0.009 0.000 2.346 210 V HA -0.221 3.897 4.120 -0.003 0.000 0.244 210 V C 2.229 178.309 176.094 -0.023 0.000 1.037 210 V CA 1.890 64.197 62.300 0.012 0.000 1.029 210 V CB -0.853 30.994 31.823 0.039 0.000 0.663 210 V HN 0.556 nan 8.190 nan 0.000 0.454 211 N N 1.013 119.517 118.700 -0.327 0.000 2.142 211 N HA -0.178 4.560 4.740 -0.003 0.000 0.186 211 N C 2.025 177.633 175.510 0.163 0.000 1.023 211 N CA 1.827 54.702 53.050 -0.291 0.000 0.852 211 N CB -0.235 37.798 38.487 -0.756 0.000 0.998 211 N HN 0.513 nan 8.380 nan 0.000 0.424 212 S N -1.769 113.990 115.700 0.098 0.000 2.402 212 S HA -0.083 4.385 4.470 -0.003 0.000 0.229 212 S C 1.922 176.661 174.600 0.231 0.000 1.021 212 S CA 1.483 59.775 58.200 0.154 0.000 0.974 212 S CB -0.916 62.363 63.200 0.131 0.000 0.800 212 S HN 0.295 nan 8.310 nan 0.000 0.484 213 T N 2.687 117.368 114.554 0.211 0.000 2.674 213 T HA 0.092 4.440 4.350 -0.003 0.000 0.265 213 T C 2.251 177.100 174.700 0.249 0.000 1.039 213 T CA 1.473 63.678 62.100 0.173 0.000 1.150 213 T CB -0.924 67.978 68.868 0.056 0.000 0.864 213 T HN 0.640 nan 8.240 nan 0.000 0.427 214 A N 0.396 123.437 122.820 0.368 0.000 1.940 214 A HA -0.138 4.180 4.320 -0.003 0.000 0.219 214 A C 2.084 179.883 177.584 0.357 0.000 1.176 214 A CA 1.719 54.093 52.037 0.563 0.000 0.631 214 A CB -1.049 18.317 19.000 0.609 0.000 0.814 214 A HN 0.640 nan 8.150 nan 0.000 0.446 215 Y N 0.160 120.490 120.300 0.049 0.000 2.145 215 Y HA -0.218 4.330 4.550 -0.003 0.000 0.286 215 Y C 2.586 178.378 175.900 -0.180 0.000 1.145 215 Y CA 2.270 60.112 58.100 -0.430 0.000 1.148 215 Y CB -0.265 37.952 38.460 -0.404 0.000 0.981 215 Y HN 0.310 nan 8.280 nan 0.000 0.507 216 R N 0.227 120.810 120.500 0.139 0.000 2.073 216 R HA -0.243 4.095 4.340 -0.003 0.000 0.234 216 R C 2.476 178.781 176.300 0.008 0.000 1.134 216 R CA 2.023 58.174 56.100 0.085 0.000 0.952 216 R CB -0.449 29.945 30.300 0.157 0.000 0.850 216 R HN 0.536 nan 8.270 nan 0.000 0.433 217 Q N -0.096 119.748 119.800 0.072 0.000 2.084 217 Q HA -0.179 4.159 4.340 -0.003 0.000 0.202 217 Q C 1.882 177.938 176.000 0.093 0.000 0.978 217 Q CA 1.653 57.496 55.803 0.067 0.000 0.844 217 Q CB 0.073 28.831 28.738 0.034 0.000 0.898 217 Q HN 0.355 nan 8.270 nan 0.000 0.426 218 L N -1.245 120.057 121.223 0.131 0.000 2.362 218 L HA 0.070 4.408 4.340 -0.003 0.000 0.204 218 L C 1.771 178.575 176.870 -0.111 0.000 1.060 218 L CA 0.748 55.652 54.840 0.107 0.000 0.827 218 L CB 0.320 42.509 42.059 0.217 0.000 1.027 218 L HN 0.037 nan 8.230 nan 0.000 0.474 219 V N -1.453 118.239 119.914 -0.370 0.000 2.685 219 V HA 0.112 4.230 4.120 -0.003 0.000 0.244 219 V C 1.395 177.221 176.094 -0.448 0.000 1.054 219 V CA 0.838 62.821 62.300 -0.529 0.000 1.076 219 V CB -0.064 31.114 31.823 -1.076 0.000 0.725 219 V HN 0.415 nan 8.190 nan 0.000 0.467 220 S N -0.099 115.332 115.700 -0.448 0.000 2.614 220 S HA 0.182 4.650 4.470 -0.003 0.000 0.265 220 S C 1.086 175.627 174.600 -0.099 0.000 1.303 220 S CA -0.277 57.788 58.200 -0.224 0.000 1.000 220 S CB 0.991 64.140 63.200 -0.086 0.000 0.935 220 S HN 0.335 nan 8.310 nan 0.000 0.551 221 R N 1.263 121.738 120.500 -0.042 0.000 2.276 221 R HA 0.135 4.473 4.340 -0.003 0.000 0.203 221 R C 1.249 177.549 176.300 0.000 0.000 1.017 221 R CA 0.645 56.734 56.100 -0.018 0.000 1.010 221 R CB -0.136 30.161 30.300 -0.004 0.000 0.900 221 R HN 0.564 nan 8.270 nan 0.000 0.469 222 N N -0.353 118.354 118.700 0.011 0.000 2.494 222 N HA -0.021 4.717 4.740 -0.003 0.000 0.182 222 N C 0.837 176.360 175.510 0.022 0.000 1.076 222 N CA 0.914 53.980 53.050 0.028 0.000 0.908 222 N CB 0.415 38.932 38.487 0.051 0.000 0.967 222 N HN 0.268 nan 8.380 nan 0.000 0.449 223 G N -0.309 108.492 108.800 0.002 0.000 3.310 223 G HA2 0.483 4.441 3.960 -0.003 0.000 0.176 223 G HA3 0.483 4.441 3.960 -0.003 0.000 0.176 223 G C 0.827 175.725 174.900 -0.003 0.000 1.307 223 G CA 0.363 45.464 45.100 0.002 0.000 0.935 223 G HN 0.131 nan 8.290 nan 0.000 0.628 224 A N -1.239 121.581 122.820 0.000 0.000 2.014 224 A HA 0.395 4.713 4.320 -0.003 0.000 0.218 224 A C 1.994 179.570 177.584 -0.014 0.000 1.163 224 A CA 1.770 53.812 52.037 0.007 0.000 0.652 224 A CB -0.908 18.117 19.000 0.041 0.000 0.808 224 A HN 2.320 nan 8.150 nan 0.000 0.449 225 G N -0.869 107.905 108.800 -0.044 0.000 2.295 225 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.287 225 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.287 225 G C 0.190 175.064 174.900 -0.043 0.000 1.055 225 G CA 0.409 45.477 45.100 -0.053 0.000 0.922 225 G HN 0.603 nan 8.290 nan 0.000 0.503 226 M N -0.199 119.374 119.600 -0.045 0.000 2.188 226 M HA 0.062 4.540 4.480 -0.003 0.000 0.373 226 M C 1.095 177.380 176.300 -0.025 0.000 1.192 226 M CA 1.384 56.668 55.300 -0.026 0.000 0.854 226 M CB 0.164 32.746 32.600 -0.031 0.000 1.821 226 M HN 0.595 nan 8.290 nan 0.000 0.488 227 K N 4.550 124.942 120.400 -0.014 0.000 2.395 227 K HA 0.416 4.734 4.320 -0.003 0.000 0.247 227 K C -1.008 175.589 176.600 -0.004 0.000 0.973 227 K CA -1.078 55.204 56.287 -0.010 0.000 0.828 227 K CB 1.239 33.734 32.500 -0.009 0.000 1.272 227 K HN 0.726 nan 8.250 nan 0.000 0.439 228 Q N 0.466 120.266 119.800 0.000 0.000 2.386 228 Q HA 0.188 4.526 4.340 -0.003 0.000 0.282 228 Q C 0.530 176.529 176.000 -0.002 0.000 1.050 228 Q CA 0.780 56.584 55.803 0.003 0.000 0.918 228 Q CB 0.188 28.930 28.738 0.006 0.000 1.266 228 Q HN 1.010 nan 8.270 nan 0.000 0.423 229 G N 1.678 110.475 108.800 -0.004 0.000 2.225 229 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.254 229 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.254 229 G C -0.423 174.469 174.900 -0.014 0.000 0.988 229 G CA 0.177 45.271 45.100 -0.009 0.000 0.625 229 G HN 0.740 nan 8.290 nan 0.000 0.527 230 D N 1.443 121.835 120.400 -0.012 0.000 2.382 230 D HA 0.327 4.965 4.640 -0.003 0.000 0.245 230 D C 0.391 176.678 176.300 -0.022 0.000 1.120 230 D CA -0.088 53.902 54.000 -0.017 0.000 0.890 230 D CB 0.392 41.185 40.800 -0.011 0.000 1.201 230 D HN 0.223 nan 8.370 nan 0.000 0.433 231 N N 1.022 119.702 118.700 -0.034 0.000 2.422 231 N HA 0.207 4.945 4.740 -0.003 0.000 0.264 231 N C -0.794 174.690 175.510 -0.042 0.000 1.063 231 N CA -0.255 52.768 53.050 -0.045 0.000 0.959 231 N CB 1.402 39.851 38.487 -0.063 0.000 1.087 231 N HN 0.040 nan 8.380 nan 0.000 0.483 232 V N 3.040 122.932 119.914 -0.037 0.000 2.409 232 V HA 0.296 4.414 4.120 -0.003 0.000 0.291 232 V C -0.049 176.019 176.094 -0.043 0.000 1.020 232 V CA -0.928 61.363 62.300 -0.016 0.000 0.848 232 V CB 1.739 33.566 31.823 0.007 0.000 0.990 232 V HN 0.446 nan 8.190 nan 0.000 0.430 233 L N 7.033 128.224 121.223 -0.053 0.000 2.276 233 L HA 0.606 4.944 4.340 -0.003 0.000 0.286 233 L C -0.471 176.343 176.870 -0.094 0.000 1.061 233 L CA 0.402 55.155 54.840 -0.145 0.000 0.807 233 L CB 0.702 42.624 42.059 -0.228 0.000 1.177 233 L HN 0.563 nan 8.230 nan 0.000 0.429 234 I N 5.097 125.595 120.570 -0.119 0.000 2.437 234 I HA 0.207 4.375 4.170 -0.003 0.000 0.279 234 I C -0.825 175.331 176.117 0.066 0.000 1.028 234 I CA -0.549 60.779 61.300 0.047 0.000 1.142 234 I CB 0.515 38.516 38.000 0.001 0.000 1.266 234 I HN 0.615 nan 8.210 nan 0.000 0.461 235 W N 3.928 125.393 121.300 0.274 0.000 2.137 235 W HA 0.335 4.992 4.660 -0.004 0.000 0.344 235 W C 1.514 178.246 176.519 0.355 0.000 1.286 235 W CA 0.469 57.929 57.345 0.191 0.000 1.240 235 W CB 0.453 29.868 29.460 -0.075 0.000 1.141 235 W HN 0.754 nan 8.180 nan 0.000 0.579 236 G N 1.336 110.464 108.800 0.547 0.000 2.412 236 G HA2 -0.189 3.768 3.960 -0.003 0.000 0.297 236 G HA3 -0.189 3.768 3.960 -0.003 0.000 0.297 236 G C 0.864 175.989 174.900 0.375 0.000 0.965 236 G CA 0.218 45.598 45.100 0.468 0.000 1.134 236 G HN 0.989 nan 8.290 nan 0.000 0.511 237 A N -0.042 122.941 122.820 0.272 0.000 2.070 237 A HA 0.205 4.523 4.320 -0.003 0.000 0.220 237 A C 2.530 180.215 177.584 0.168 0.000 1.159 237 A CA 2.256 54.402 52.037 0.181 0.000 0.656 237 A CB -0.248 18.819 19.000 0.112 0.000 0.800 237 A HN 1.717 nan 8.150 nan 0.000 0.453 238 S N -1.137 114.679 115.700 0.193 0.000 2.517 238 S HA 0.362 4.830 4.470 -0.003 0.000 0.214 238 S C 1.161 175.927 174.600 0.278 0.000 0.991 238 S CA 0.297 58.643 58.200 0.243 0.000 0.906 238 S CB -0.422 62.880 63.200 0.169 0.000 0.789 238 S HN 0.620 nan 8.310 nan 0.000 0.513 239 G N 0.702 109.633 108.800 0.219 0.000 2.653 239 G HA2 0.448 4.406 3.960 -0.003 0.000 0.265 239 G HA3 0.448 4.406 3.960 -0.003 0.000 0.265 239 G C 1.044 176.017 174.900 0.123 0.000 1.237 239 G CA -0.328 44.889 45.100 0.195 0.000 0.946 239 G HN 0.323 nan 8.290 nan 0.000 0.522 240 G N -0.399 108.472 108.800 0.119 0.000 2.586 240 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.218 240 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.218 240 G C 1.737 176.733 174.900 0.161 0.000 1.216 240 G CA 1.352 46.507 45.100 0.092 0.000 0.786 240 G HN 0.499 nan 8.290 nan 0.000 0.583 241 L N 1.490 122.811 121.223 0.164 0.000 1.994 241 L HA 0.110 4.448 4.340 -0.003 0.000 0.208 241 L C 2.967 179.936 176.870 0.164 0.000 1.071 241 L CA 2.567 57.521 54.840 0.190 0.000 0.745 241 L CB -1.068 41.033 42.059 0.070 0.000 0.892 241 L HN 0.221 nan 8.230 nan 0.000 0.431 242 G N -1.541 107.323 108.800 0.106 0.000 2.450 242 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.220 242 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.220 242 G C 1.649 176.547 174.900 -0.003 0.000 1.130 242 G CA 1.135 46.288 45.100 0.088 0.000 0.760 242 G HN 0.594 nan 8.290 nan 0.000 0.557 243 S N -0.432 115.248 115.700 -0.033 0.000 2.402 243 S HA -0.070 4.397 4.470 -0.003 0.000 0.229 243 S C 2.110 176.495 174.600 -0.359 0.000 1.021 243 S CA 1.133 59.230 58.200 -0.173 0.000 0.974 243 S CB -0.527 62.420 63.200 -0.421 0.000 0.800 243 S HN 0.423 nan 8.310 nan 0.000 0.484 244 Y N 1.952 122.170 120.300 -0.136 0.000 2.314 244 Y HA 0.363 4.911 4.550 -0.003 0.000 0.294 244 Y C 2.978 178.731 175.900 -0.244 0.000 1.119 244 Y CA 0.270 58.234 58.100 -0.227 0.000 1.179 244 Y CB -0.936 37.452 38.460 -0.121 0.000 1.025 244 Y HN 0.362 nan 8.280 nan 0.000 0.541 245 A N -0.135 122.651 122.820 -0.057 0.000 1.908 245 A HA -0.225 4.092 4.320 -0.003 0.000 0.218 245 A C 2.257 179.729 177.584 -0.186 0.000 1.181 245 A CA 2.474 54.347 52.037 -0.272 0.000 0.627 245 A CB -1.307 16.986 19.000 -1.178 0.000 0.818 245 A HN 0.422 nan 8.150 nan 0.000 0.445 246 T N 0.124 114.579 114.554 -0.165 0.000 2.720 246 T HA -0.200 4.148 4.350 -0.003 0.000 0.268 246 T C 2.048 176.702 174.700 -0.078 0.000 1.037 246 T CA 1.758 63.801 62.100 -0.096 0.000 1.144 246 T CB -0.299 68.538 68.868 -0.051 0.000 0.864 246 T HN 0.638 nan 8.240 nan 0.000 0.444 247 Q N -0.191 119.527 119.800 -0.136 0.000 2.084 247 Q HA -0.052 4.286 4.340 -0.003 0.000 0.202 247 Q C 2.112 178.032 176.000 -0.134 0.000 0.978 247 Q CA 1.259 56.961 55.803 -0.168 0.000 0.844 247 Q CB -0.335 28.227 28.738 -0.293 0.000 0.898 247 Q HN 0.466 nan 8.270 nan 0.000 0.426 248 F N 0.711 120.659 119.950 -0.005 0.000 2.161 248 F HA -0.187 4.338 4.527 -0.004 0.000 0.300 248 F C 2.384 178.169 175.800 -0.024 0.000 1.089 248 F CA 1.041 59.041 58.000 0.000 0.000 1.282 248 F CB -0.860 38.145 39.000 0.007 0.000 1.010 248 F HN 0.066 nan 8.300 nan 0.000 0.485 249 A N 0.195 123.085 122.820 0.118 0.000 1.877 249 A HA -0.129 4.189 4.320 -0.003 0.000 0.216 249 A C 2.301 179.907 177.584 0.038 0.000 1.186 249 A CA 1.518 53.587 52.037 0.052 0.000 0.620 249 A CB -1.100 17.903 19.000 0.004 0.000 0.822 249 A HN 0.360 nan 8.150 nan 0.000 0.443 250 L N -0.875 120.360 121.223 0.020 0.000 2.027 250 L HA -0.164 4.174 4.340 -0.003 0.000 0.206 250 L C 3.030 179.916 176.870 0.027 0.000 1.074 250 L CA 1.145 55.994 54.840 0.014 0.000 0.745 250 L CB -0.461 41.599 42.059 0.002 0.000 0.898 250 L HN 0.429 nan 8.230 nan 0.000 0.433 251 A N -0.157 122.685 122.820 0.037 0.000 2.014 251 A HA -0.013 4.305 4.320 -0.003 0.000 0.218 251 A C 2.170 179.794 177.584 0.067 0.000 1.163 251 A CA 1.297 53.362 52.037 0.046 0.000 0.652 251 A CB -0.804 18.220 19.000 0.040 0.000 0.808 251 A HN 0.437 nan 8.150 nan 0.000 0.449 252 G N -1.781 107.069 108.800 0.082 0.000 2.985 252 G HA2 0.365 4.322 3.960 -0.003 0.000 0.209 252 G HA3 0.365 4.322 3.960 -0.003 0.000 0.209 252 G C 1.106 176.028 174.900 0.037 0.000 1.165 252 G CA 0.461 45.600 45.100 0.064 0.000 0.776 252 G HN 1.548 nan 8.290 nan 0.000 0.541 253 G N -1.137 107.682 108.800 0.031 0.000 2.143 253 G HA2 0.084 4.042 3.960 -0.003 0.000 0.248 253 G HA3 0.084 4.042 3.960 -0.003 0.000 0.248 253 G C 0.584 175.490 174.900 0.011 0.000 0.991 253 G CA 0.460 45.571 45.100 0.018 0.000 0.689 253 G HN 1.239 nan 8.290 nan 0.000 0.522 254 A N -0.539 122.289 122.820 0.012 0.000 2.274 254 A HA 0.778 5.096 4.320 -0.003 0.000 0.297 254 A C 0.245 177.827 177.584 -0.003 0.000 1.191 254 A CA -0.108 51.931 52.037 0.003 0.000 0.889 254 A CB 0.544 19.548 19.000 0.006 0.000 1.294 254 A HN 0.541 nan 8.150 nan 0.000 0.506 255 N N 0.859 119.552 118.700 -0.013 0.000 2.564 255 N HA 0.426 5.164 4.740 -0.003 0.000 0.248 255 N C -2.976 172.517 175.510 -0.029 0.000 0.986 255 N CA -1.122 51.916 53.050 -0.020 0.000 0.921 255 N CB 1.837 40.308 38.487 -0.026 0.000 1.136 255 N HN 0.379 nan 8.380 nan 0.000 0.509 256 P HA 0.212 nan 4.420 nan 0.000 0.280 256 P C -0.641 176.630 177.300 -0.048 0.000 1.244 256 P CA -0.229 62.849 63.100 -0.037 0.000 0.784 256 P CB 1.246 32.926 31.700 -0.033 0.000 0.913 257 I N 3.284 123.813 120.570 -0.068 0.000 2.388 257 I HA 0.162 4.330 4.170 -0.003 0.000 0.281 257 I C 0.233 176.300 176.117 -0.084 0.000 1.046 257 I CA -0.622 60.626 61.300 -0.086 0.000 1.187 257 I CB 0.207 38.127 38.000 -0.133 0.000 1.351 257 I HN 0.187 nan 8.210 nan 0.000 0.472 258 C N 6.225 125.500 119.300 -0.042 0.000 2.499 258 C HA 0.433 4.891 4.460 -0.003 0.000 0.386 258 C C 0.829 175.826 174.990 0.012 0.000 1.293 258 C CA -0.463 58.549 59.018 -0.010 0.000 1.884 258 C CB 0.698 28.444 27.740 0.011 0.000 2.509 258 C HN 0.474 nan 8.230 nan 0.000 0.566 259 V N 5.895 125.826 119.914 0.028 0.000 2.384 259 V HA 0.634 4.752 4.120 -0.003 0.000 0.287 259 V C 0.187 176.391 176.094 0.182 0.000 1.020 259 V CA -0.205 62.156 62.300 0.100 0.000 0.850 259 V CB 1.055 32.894 31.823 0.027 0.000 0.987 259 V HN 0.804 nan 8.190 nan 0.000 0.436 260 V N 2.028 122.046 119.914 0.173 0.000 3.164 260 V HA 0.763 4.881 4.120 -0.003 0.000 0.313 260 V C 0.550 176.737 176.094 0.156 0.000 1.188 260 V CA -0.052 62.344 62.300 0.161 0.000 1.058 260 V CB 1.943 33.831 31.823 0.108 0.000 1.110 260 V HN 0.758 nan 8.190 nan 0.000 0.453 261 S N -0.923 114.852 115.700 0.124 0.000 2.559 261 S HA 0.465 4.933 4.470 -0.003 0.000 0.226 261 S C 0.477 175.112 174.600 0.059 0.000 1.000 261 S CA 0.344 58.602 58.200 0.097 0.000 0.948 261 S CB -0.436 62.820 63.200 0.094 0.000 0.870 261 S HN 1.910 nan 8.310 nan 0.000 0.497 262 S N -0.054 115.677 115.700 0.052 0.000 2.565 262 S HA 0.608 5.076 4.470 -0.003 0.000 0.269 262 S C -2.965 171.648 174.600 0.021 0.000 1.153 262 S CA -1.039 57.178 58.200 0.028 0.000 0.835 262 S CB 1.168 64.380 63.200 0.021 0.000 1.122 262 S HN -0.097 nan 8.310 nan 0.000 0.462 263 P HA -0.067 nan 4.420 nan 0.000 0.218 263 P C 1.185 178.480 177.300 -0.008 0.000 1.148 263 P CA 1.326 64.426 63.100 0.000 0.000 0.822 263 P CB -0.036 31.661 31.700 -0.005 0.000 0.784 264 Q N -0.315 119.480 119.800 -0.010 0.000 2.172 264 Q HA -0.087 4.251 4.340 -0.003 0.000 0.200 264 Q C 1.982 177.964 176.000 -0.031 0.000 0.964 264 Q CA 1.111 56.901 55.803 -0.022 0.000 0.855 264 Q CB -0.395 28.332 28.738 -0.018 0.000 0.918 264 Q HN 0.333 nan 8.270 nan 0.000 0.444 265 K N 0.723 121.118 120.400 -0.007 0.000 2.103 265 K HA -0.015 4.302 4.320 -0.003 0.000 0.204 265 K C 2.162 178.756 176.600 -0.010 0.000 1.052 265 K CA 0.914 57.201 56.287 0.001 0.000 0.945 265 K CB -0.098 32.429 32.500 0.046 0.000 0.722 265 K HN 0.134 nan 8.250 nan 0.000 0.443 266 A N 1.679 124.499 122.820 0.000 0.000 1.902 266 A HA -0.192 4.126 4.320 -0.003 0.000 0.217 266 A C 1.981 179.547 177.584 -0.029 0.000 1.181 266 A CA 1.444 53.480 52.037 -0.002 0.000 0.623 266 A CB -0.290 18.715 19.000 0.009 0.000 0.818 266 A HN 0.139 nan 8.150 nan 0.000 0.443 267 E N -0.017 120.157 120.200 -0.043 0.000 2.153 267 E HA -0.136 4.212 4.350 -0.003 0.000 0.194 267 E C 1.999 178.536 176.600 -0.105 0.000 0.988 267 E CA 0.728 57.090 56.400 -0.062 0.000 0.811 267 E CB -0.275 29.389 29.700 -0.059 0.000 0.746 267 E HN 0.616 nan 8.360 nan 0.000 0.466 268 I N 0.338 120.821 120.570 -0.145 0.000 2.226 268 I HA -0.289 3.879 4.170 -0.003 0.000 0.245 268 I C 2.412 178.414 176.117 -0.191 0.000 1.100 268 I CA 0.835 61.976 61.300 -0.265 0.000 1.374 268 I CB -1.186 36.582 38.000 -0.388 0.000 1.057 268 I HN 0.155 nan 8.210 nan 0.000 0.413 269 C N 0.471 119.714 119.300 -0.094 0.000 2.457 269 C HA -0.066 4.392 4.460 -0.003 0.000 0.278 269 C C 2.912 177.878 174.990 -0.041 0.000 1.309 269 C CA 0.254 59.246 59.018 -0.043 0.000 1.735 269 C CB -1.095 26.640 27.740 -0.009 0.000 1.992 269 C HN 0.438 nan 8.230 nan 0.000 0.493 270 R N 1.224 121.696 120.500 -0.046 0.000 2.096 270 R HA -0.098 4.240 4.340 -0.003 0.000 0.235 270 R C 2.391 178.664 176.300 -0.044 0.000 1.127 270 R CA 1.570 57.647 56.100 -0.038 0.000 0.968 270 R CB -0.434 29.845 30.300 -0.035 0.000 0.861 270 R HN 0.558 nan 8.270 nan 0.000 0.440 271 A N 0.884 123.662 122.820 -0.070 0.000 1.898 271 A HA -0.148 4.170 4.320 -0.003 0.000 0.216 271 A C 2.117 179.672 177.584 -0.048 0.000 1.181 271 A CA 1.167 53.161 52.037 -0.072 0.000 0.620 271 A CB -0.378 18.550 19.000 -0.120 0.000 0.819 271 A HN 0.202 nan 8.150 nan 0.000 0.442 272 M N -1.772 117.801 119.600 -0.045 0.000 2.279 272 M HA -0.030 4.448 4.480 -0.003 0.000 0.264 272 M C 1.478 177.780 176.300 0.003 0.000 1.062 272 M CA 1.445 56.746 55.300 0.000 0.000 1.099 272 M CB 0.012 32.622 32.600 0.016 0.000 1.394 272 M HN 0.696 nan 8.290 nan 0.000 0.426 273 G N -0.763 108.032 108.800 -0.009 0.000 2.192 273 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.193 273 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.193 273 G C 0.075 174.970 174.900 -0.008 0.000 0.999 273 G CA -0.157 44.940 45.100 -0.005 0.000 0.659 273 G HN 0.696 nan 8.290 nan 0.000 0.503 274 A N 0.112 122.925 122.820 -0.012 0.000 2.440 274 A HA 0.717 5.035 4.320 -0.003 0.000 0.251 274 A C 0.970 178.546 177.584 -0.014 0.000 1.089 274 A CA 0.923 52.952 52.037 -0.013 0.000 0.779 274 A CB 0.414 19.406 19.000 -0.013 0.000 1.022 274 A HN 0.405 nan 8.150 nan 0.000 0.492 275 E N 1.309 121.500 120.200 -0.014 0.000 2.244 275 E HA 0.171 4.519 4.350 -0.003 0.000 0.196 275 E C 0.657 177.249 176.600 -0.014 0.000 0.939 275 E CA 0.647 57.038 56.400 -0.014 0.000 0.884 275 E CB 0.296 29.988 29.700 -0.013 0.000 0.850 275 E HN 0.746 nan 8.360 nan 0.000 0.481 276 A N 2.349 125.158 122.820 -0.019 0.000 2.260 276 A HA 0.444 4.762 4.320 -0.003 0.000 0.312 276 A C -0.447 177.128 177.584 -0.015 0.000 1.321 276 A CA -0.307 51.717 52.037 -0.022 0.000 0.928 276 A CB 0.101 19.079 19.000 -0.037 0.000 1.158 276 A HN 0.099 nan 8.150 nan 0.000 0.542 277 I N 4.444 125.014 120.570 0.001 0.000 2.499 277 I HA 0.347 4.515 4.170 -0.003 0.000 0.288 277 I C -1.069 175.078 176.117 0.050 0.000 1.048 277 I CA -0.709 60.603 61.300 0.020 0.000 1.062 277 I CB 1.516 39.528 38.000 0.020 0.000 1.238 277 I HN 0.300 nan 8.210 nan 0.000 0.426 278 I N 4.267 124.889 120.570 0.086 0.000 2.354 278 I HA 0.319 4.487 4.170 -0.003 0.000 0.292 278 I C 0.165 176.389 176.117 0.177 0.000 0.989 278 I CA -0.799 60.602 61.300 0.168 0.000 1.188 278 I CB 1.165 39.350 38.000 0.309 0.000 1.342 278 I HN 0.449 nan 8.210 nan 0.000 0.457 279 D N 6.400 126.887 120.400 0.146 0.000 2.411 279 D HA 0.157 4.795 4.640 -0.003 0.000 0.225 279 D C 1.351 177.734 176.300 0.139 0.000 1.156 279 D CA -0.408 53.664 54.000 0.120 0.000 0.874 279 D CB 0.897 41.733 40.800 0.060 0.000 1.034 279 D HN 0.588 nan 8.370 nan 0.000 0.502 280 R N 3.192 123.819 120.500 0.211 0.000 2.237 280 R HA -0.068 4.270 4.340 -0.003 0.000 0.219 280 R C 1.315 177.641 176.300 0.043 0.000 1.080 280 R CA 0.660 56.909 56.100 0.248 0.000 0.995 280 R CB -0.196 30.317 30.300 0.354 0.000 0.875 280 R HN 0.301 nan 8.270 nan 0.000 0.462 281 N N 0.743 119.460 118.700 0.028 0.000 2.336 281 N HA -0.031 4.707 4.740 -0.003 0.000 0.177 281 N C 1.618 177.089 175.510 -0.064 0.000 1.018 281 N CA 0.834 53.872 53.050 -0.020 0.000 0.878 281 N CB 0.103 38.594 38.487 0.007 0.000 0.997 281 N HN 0.342 nan 8.380 nan 0.000 0.433 282 A N 1.414 124.201 122.820 -0.055 0.000 1.929 282 A HA -0.036 4.282 4.320 -0.003 0.000 0.216 282 A C 1.821 179.323 177.584 -0.138 0.000 1.176 282 A CA 0.897 52.892 52.037 -0.071 0.000 0.628 282 A CB -0.200 18.778 19.000 -0.036 0.000 0.816 282 A HN 0.332 nan 8.150 nan 0.000 0.444 283 E N -0.796 119.266 120.200 -0.231 0.000 2.358 283 E HA 0.087 4.435 4.350 -0.003 0.000 0.195 283 E C 1.153 177.417 176.600 -0.560 0.000 1.010 283 E CA 0.591 56.724 56.400 -0.445 0.000 0.856 283 E CB -0.334 28.908 29.700 -0.763 0.000 0.795 283 E HN 0.753 nan 8.360 nan 0.000 0.504 284 G N 2.098 110.654 108.800 -0.407 0.000 2.273 284 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.280 284 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.280 284 G C -0.422 174.284 174.900 -0.323 0.000 1.047 284 G CA 0.130 45.055 45.100 -0.291 0.000 0.869 284 G HN 0.187 nan 8.290 nan 0.000 0.502 285 Y N -0.387 119.784 120.300 -0.215 0.000 2.569 285 Y HA 0.343 4.892 4.550 -0.002 0.000 0.332 285 Y C 1.543 177.109 175.900 -0.558 0.000 1.120 285 Y CA -0.219 57.601 58.100 -0.468 0.000 1.416 285 Y CB 0.593 38.553 38.460 -0.834 0.000 1.210 285 Y HN 0.212 nan 8.280 nan 0.000 0.528 286 R N 4.003 124.345 120.500 -0.265 0.000 2.664 286 R HA 0.206 4.544 4.340 -0.003 0.000 0.281 286 R C -0.137 176.119 176.300 -0.074 0.000 1.383 286 R CA -0.310 55.697 56.100 -0.155 0.000 1.563 286 R CB -0.048 30.216 30.300 -0.059 0.000 1.131 286 R HN 0.615 nan 8.270 nan 0.000 0.599 287 F N -0.196 119.837 119.950 0.137 0.000 2.408 287 F HA -0.075 4.450 4.527 -0.002 0.000 0.300 287 F C 0.432 176.189 175.800 -0.073 0.000 1.090 287 F CA 0.371 58.422 58.000 0.085 0.000 1.427 287 F CB -0.029 39.086 39.000 0.192 0.000 1.070 287 F HN 0.283 nan 8.300 nan 0.000 0.549 288 W N 0.381 121.763 121.300 0.137 0.000 2.532 288 W HA 0.417 5.075 4.660 -0.004 0.000 0.321 288 W C 1.219 177.738 176.519 0.000 0.000 1.037 288 W CA -1.099 56.282 57.345 0.060 0.000 1.220 288 W CB 0.984 30.480 29.460 0.059 0.000 1.361 288 W HN -0.360 nan 8.180 nan 0.000 0.468 289 K N 0.770 121.253 120.400 0.137 0.000 2.031 289 K HA -0.107 4.210 4.320 -0.003 0.000 0.205 289 K C -0.101 176.565 176.600 0.110 0.000 1.049 289 K CA 1.462 57.793 56.287 0.074 0.000 0.939 289 K CB 0.121 32.624 32.500 0.005 0.000 0.717 289 K HN 0.611 nan 8.250 nan 0.000 0.438 290 D N -1.866 118.635 120.400 0.168 0.000 2.579 290 D HA 0.042 4.680 4.640 -0.003 0.000 0.257 290 D C -0.949 175.496 176.300 0.241 0.000 1.176 290 D CA -0.751 53.336 54.000 0.144 0.000 0.914 290 D CB 0.936 41.790 40.800 0.091 0.000 1.431 290 D HN -0.182 nan 8.370 nan 0.000 0.454 291 E N -0.680 119.589 120.200 0.116 0.000 2.594 291 E HA 0.181 4.529 4.350 -0.003 0.000 0.300 291 E C -0.410 176.258 176.600 0.114 0.000 1.568 291 E CA 0.089 56.509 56.400 0.034 0.000 1.811 291 E CB -0.710 28.859 29.700 -0.218 0.000 1.458 291 E HN 0.484 nan 8.360 nan 0.000 0.470 292 N N -1.603 117.295 118.700 0.330 0.000 1.938 292 N HA -0.027 4.711 4.740 -0.003 0.000 0.225 292 N C -0.842 174.882 175.510 0.357 0.000 1.400 292 N CA 0.012 53.284 53.050 0.370 0.000 0.772 292 N CB 0.616 39.206 38.487 0.172 0.000 1.124 292 N HN 0.051 nan 8.380 nan 0.000 0.513 293 T N -1.862 112.882 114.554 0.318 0.000 2.879 293 T HA 0.493 4.840 4.350 -0.003 0.000 0.290 293 T C -0.791 173.810 174.700 -0.165 0.000 0.993 293 T CA -0.581 61.546 62.100 0.044 0.000 0.975 293 T CB 2.209 71.084 68.868 0.011 0.000 0.981 293 T HN 0.088 nan 8.240 nan 0.000 0.439 294 Q N 1.370 120.871 119.800 -0.499 0.000 2.212 294 Q HA 0.408 4.746 4.340 -0.003 0.000 0.238 294 Q C -0.902 174.752 176.000 -0.576 0.000 0.955 294 Q CA -0.899 54.465 55.803 -0.731 0.000 0.906 294 Q CB 1.225 29.466 28.738 -0.828 0.000 1.215 294 Q HN 0.678 nan 8.270 nan 0.000 0.478 295 D N 0.905 120.917 120.400 -0.647 0.000 2.458 295 D HA 0.235 4.873 4.640 -0.003 0.000 0.258 295 D C -2.027 173.644 176.300 -1.048 0.000 1.134 295 D CA -2.221 51.410 54.000 -0.614 0.000 0.915 295 D CB 1.280 41.895 40.800 -0.310 0.000 1.028 295 D HN 0.132 nan 8.370 nan 0.000 0.508 296 P HA -0.200 nan 4.420 nan 0.000 0.218 296 P C 1.291 178.200 177.300 -0.652 0.000 1.152 296 P CA 1.258 63.569 63.100 -1.315 0.000 0.857 296 P CB 0.415 31.655 31.700 -0.766 0.000 0.787 297 K N -0.556 119.598 120.400 -0.409 0.000 2.113 297 K HA -0.204 4.113 4.320 -0.003 0.000 0.208 297 K C 1.990 178.519 176.600 -0.119 0.000 1.047 297 K CA 1.293 57.457 56.287 -0.205 0.000 0.928 297 K CB -0.216 32.200 32.500 -0.139 0.000 0.716 297 K HN 0.165 nan 8.250 nan 0.000 0.446 298 E N -0.581 119.544 120.200 -0.125 0.000 2.158 298 E HA -0.144 4.204 4.350 -0.003 0.000 0.191 298 E C 1.857 178.657 176.600 0.334 0.000 0.982 298 E CA 0.713 57.181 56.400 0.113 0.000 0.823 298 E CB -0.033 29.734 29.700 0.112 0.000 0.766 298 E HN 0.401 nan 8.360 nan 0.000 0.468 299 W N 1.911 123.193 121.300 -0.030 0.000 2.335 299 W HA -0.102 4.556 4.660 -0.003 0.000 0.311 299 W C 2.097 178.433 176.519 -0.306 0.000 1.213 299 W CA 0.595 57.773 57.345 -0.279 0.000 1.274 299 W CB -0.998 27.944 29.460 -0.864 0.000 1.148 299 W HN 0.095 nan 8.180 nan 0.000 0.498 300 K N -0.015 120.252 120.400 -0.222 0.000 2.057 300 K HA -0.175 4.143 4.320 -0.003 0.000 0.207 300 K C 2.155 178.844 176.600 0.148 0.000 1.049 300 K CA 1.389 57.667 56.287 -0.016 0.000 0.931 300 K CB -0.464 32.024 32.500 -0.021 0.000 0.714 300 K HN 0.049 nan 8.250 nan 0.000 0.440 301 R N 0.036 120.635 120.500 0.164 0.000 2.096 301 R HA -0.145 4.193 4.340 -0.003 0.000 0.235 301 R C 2.200 178.683 176.300 0.304 0.000 1.127 301 R CA 1.240 57.482 56.100 0.236 0.000 0.968 301 R CB -0.180 30.288 30.300 0.281 0.000 0.861 301 R HN 0.142 nan 8.270 nan 0.000 0.440 302 F N 0.097 120.087 119.950 0.066 0.000 2.163 302 F HA 0.081 4.605 4.527 -0.005 0.000 0.297 302 F C 1.982 177.776 175.800 -0.011 0.000 1.094 302 F CA 1.595 59.494 58.000 -0.168 0.000 1.290 302 F CB -0.768 38.099 39.000 -0.223 0.000 1.017 302 F HN 0.006 nan 8.300 nan 0.000 0.483 303 G N -0.030 108.773 108.800 0.005 0.000 2.432 303 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.219 303 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.219 303 G C 1.662 176.533 174.900 -0.048 0.000 1.135 303 G CA 1.019 46.086 45.100 -0.055 0.000 0.767 303 G HN 0.341 nan 8.290 nan 0.000 0.550 304 K N 0.611 121.036 120.400 0.041 0.000 2.057 304 K HA -0.072 4.246 4.320 -0.003 0.000 0.207 304 K C 2.457 179.058 176.600 0.002 0.000 1.049 304 K CA 1.268 57.577 56.287 0.037 0.000 0.931 304 K CB -0.247 32.302 32.500 0.081 0.000 0.714 304 K HN 0.150 nan 8.250 nan 0.000 0.440 305 R N 0.760 121.266 120.500 0.011 0.000 2.081 305 R HA 0.024 4.362 4.340 -0.003 0.000 0.235 305 R C 2.054 178.296 176.300 -0.097 0.000 1.131 305 R CA 1.790 57.896 56.100 0.011 0.000 0.960 305 R CB -0.717 29.673 30.300 0.149 0.000 0.856 305 R HN 0.375 nan 8.270 nan 0.000 0.436 306 I N 0.188 120.609 120.570 -0.249 0.000 2.208 306 I HA -0.300 3.868 4.170 -0.003 0.000 0.245 306 I C 2.421 178.448 176.117 -0.151 0.000 1.097 306 I CA 1.588 62.728 61.300 -0.266 0.000 1.363 306 I CB -0.285 37.472 38.000 -0.405 0.000 1.051 306 I HN 0.164 nan 8.210 nan 0.000 0.413 307 R N 0.499 120.929 120.500 -0.116 0.000 2.120 307 R HA -0.160 4.178 4.340 -0.003 0.000 0.234 307 R C 2.127 178.396 176.300 -0.051 0.000 1.123 307 R CA 1.266 57.321 56.100 -0.075 0.000 0.975 307 R CB -0.238 30.030 30.300 -0.053 0.000 0.866 307 R HN 0.483 nan 8.270 nan 0.000 0.446 308 E N 0.144 120.321 120.200 -0.039 0.000 2.150 308 E HA -0.151 4.196 4.350 -0.003 0.000 0.193 308 E C 1.581 178.165 176.600 -0.027 0.000 0.985 308 E CA 0.702 57.089 56.400 -0.022 0.000 0.814 308 E CB 0.110 29.807 29.700 -0.005 0.000 0.752 308 E HN 0.073 nan 8.360 nan 0.000 0.466 309 L N 0.302 121.500 121.223 -0.041 0.000 2.240 309 L HA -0.057 4.281 4.340 -0.003 0.000 0.211 309 L C 2.378 179.221 176.870 -0.045 0.000 1.106 309 L CA 1.700 56.516 54.840 -0.040 0.000 0.793 309 L CB -0.619 41.410 42.059 -0.050 0.000 0.927 309 L HN 0.207 nan 8.230 nan 0.000 0.446 310 T N -4.430 110.090 114.554 -0.056 0.000 3.069 310 T HA 0.316 4.664 4.350 -0.003 0.000 0.252 310 T C 1.208 175.883 174.700 -0.042 0.000 1.053 310 T CA 0.251 62.319 62.100 -0.053 0.000 0.964 310 T CB -0.011 68.816 68.868 -0.069 0.000 1.005 310 T HN 0.344 nan 8.240 nan 0.000 0.532 311 G N 0.940 109.719 108.800 -0.036 0.000 2.314 311 G HA2 0.213 4.171 3.960 -0.003 0.000 0.292 311 G HA3 0.213 4.171 3.960 -0.003 0.000 0.292 311 G C 0.939 175.821 174.900 -0.030 0.000 1.059 311 G CA 0.120 45.203 45.100 -0.028 0.000 0.982 311 G HN 1.787 nan 8.290 nan 0.000 0.505 312 G N -1.547 107.232 108.800 -0.036 0.000 2.137 312 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.237 312 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.237 312 G C -0.015 174.857 174.900 -0.047 0.000 1.002 312 G CA 0.785 45.863 45.100 -0.037 0.000 0.702 312 G HN 1.091 nan 8.290 nan 0.000 0.515 313 E N 0.418 120.584 120.200 -0.057 0.000 2.207 313 E HA 0.497 4.845 4.350 -0.003 0.000 0.270 313 E C -0.423 176.124 176.600 -0.089 0.000 0.927 313 E CA -0.990 55.370 56.400 -0.066 0.000 0.799 313 E CB 1.393 31.058 29.700 -0.058 0.000 1.172 313 E HN 0.243 nan 8.360 nan 0.000 0.404 314 D N 0.965 121.307 120.400 -0.097 0.000 2.511 314 D HA 0.261 4.899 4.640 -0.003 0.000 0.276 314 D C 0.045 176.274 176.300 -0.118 0.000 1.220 314 D CA -0.295 53.631 54.000 -0.124 0.000 1.077 314 D CB 0.809 41.525 40.800 -0.141 0.000 1.126 314 D HN 0.189 nan 8.370 nan 0.000 0.583 315 I N 1.861 122.351 120.570 -0.133 0.000 2.342 315 I HA 0.036 4.204 4.170 -0.003 0.000 0.291 315 I C 1.296 177.361 176.117 -0.088 0.000 1.010 315 I CA -0.100 61.132 61.300 -0.113 0.000 1.308 315 I CB 0.893 38.815 38.000 -0.129 0.000 1.400 315 I HN 0.201 nan 8.210 nan 0.000 0.488 316 D N 5.922 126.284 120.400 -0.063 0.000 2.123 316 D HA 0.046 4.683 4.640 -0.003 0.000 0.200 316 D C 0.480 176.761 176.300 -0.031 0.000 0.976 316 D CA 1.653 55.626 54.000 -0.045 0.000 0.831 316 D CB 0.753 41.533 40.800 -0.033 0.000 0.974 316 D HN 0.377 nan 8.370 nan 0.000 0.469 317 I N 1.139 121.700 120.570 -0.015 0.000 2.534 317 I HA 0.121 4.289 4.170 -0.003 0.000 0.286 317 I C -0.826 175.317 176.117 0.045 0.000 1.094 317 I CA -0.606 60.706 61.300 0.021 0.000 1.055 317 I CB 3.026 41.056 38.000 0.049 0.000 1.225 317 I HN -0.369 nan 8.210 nan 0.000 0.435 318 V N 6.115 126.060 119.914 0.051 0.000 2.407 318 V HA 0.237 4.355 4.120 -0.003 0.000 0.278 318 V C -0.415 175.813 176.094 0.222 0.000 1.037 318 V CA -0.395 61.967 62.300 0.103 0.000 0.900 318 V CB 1.482 33.352 31.823 0.078 0.000 0.983 318 V HN 0.479 nan 8.190 nan 0.000 0.459 319 F N 4.786 124.822 119.950 0.144 0.000 2.384 319 F HA 0.385 4.910 4.527 -0.004 0.000 0.359 319 F C 0.747 176.785 175.800 0.398 0.000 1.143 319 F CA -0.193 57.946 58.000 0.232 0.000 1.216 319 F CB 0.163 39.290 39.000 0.213 0.000 1.512 319 F HN 0.483 nan 8.300 nan 0.000 0.573 320 E N 3.492 123.810 120.200 0.196 0.000 2.349 320 E HA 0.159 4.507 4.350 -0.003 0.000 0.265 320 E C -0.063 176.605 176.600 0.112 0.000 1.064 320 E CA 0.172 56.687 56.400 0.192 0.000 0.886 320 E CB 1.095 30.898 29.700 0.173 0.000 1.036 320 E HN 0.905 nan 8.360 nan 0.000 0.413 321 H N -1.054 118.051 119.070 0.058 0.000 2.872 321 H HA 0.153 4.707 4.556 -0.003 0.000 0.193 321 H C -2.046 173.278 175.328 -0.006 0.000 1.020 321 H CA -0.171 55.890 56.048 0.023 0.000 0.884 321 H CB -0.757 29.038 29.762 0.055 0.000 0.896 321 H HN 0.285 nan 8.280 nan 0.000 0.606 322 P HA 0.128 nan 4.420 nan 0.000 0.220 322 P C 1.322 178.524 177.300 -0.165 0.000 1.152 322 P CA 2.572 65.528 63.100 -0.240 0.000 0.812 322 P CB 0.220 31.678 31.700 -0.402 0.000 0.792 323 G N -0.440 108.240 108.800 -0.200 0.000 2.520 323 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.248 323 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.248 323 G C 1.160 175.885 174.900 -0.291 0.000 1.161 323 G CA 0.271 45.283 45.100 -0.147 0.000 0.946 323 G HN 0.310 nan 8.290 nan 0.000 0.565 324 R N 0.285 120.714 120.500 -0.120 0.000 2.159 324 R HA -0.205 4.133 4.340 -0.003 0.000 0.249 324 R C 2.397 178.767 176.300 0.117 0.000 1.136 324 R CA 2.702 58.801 56.100 -0.002 0.000 0.951 324 R CB -0.556 29.707 30.300 -0.060 0.000 0.876 324 R HN 0.617 nan 8.270 nan 0.000 0.440 325 E N -0.929 119.243 120.200 -0.047 0.000 2.160 325 E HA -0.177 4.171 4.350 -0.003 0.000 0.195 325 E C 1.111 177.878 176.600 0.279 0.000 0.991 325 E CA 1.770 58.216 56.400 0.077 0.000 0.810 325 E CB 0.059 29.720 29.700 -0.064 0.000 0.742 325 E HN 0.386 nan 8.360 nan 0.000 0.466 326 T N -0.953 113.548 114.554 -0.089 0.000 2.985 326 T HA 0.066 4.414 4.350 -0.003 0.000 0.254 326 T C 0.843 175.272 174.700 -0.452 0.000 1.021 326 T CA -0.392 61.423 62.100 -0.475 0.000 0.957 326 T CB 0.009 68.214 68.868 -1.106 0.000 1.047 326 T HN 0.113 nan 8.240 nan 0.000 0.511 327 F N 1.446 121.162 119.950 -0.390 0.000 2.293 327 F HA 0.224 4.749 4.527 -0.003 0.000 0.297 327 F C 2.152 177.746 175.800 -0.343 0.000 1.089 327 F CA 1.116 58.869 58.000 -0.412 0.000 1.377 327 F CB -0.335 38.293 39.000 -0.619 0.000 1.051 327 F HN 0.177 nan 8.300 nan 0.000 0.511 328 G N 0.139 108.801 108.800 -0.231 0.000 2.446 328 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.217 328 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.217 328 G C 1.859 175.955 174.900 -1.340 0.000 1.168 328 G CA 0.879 45.609 45.100 -0.617 0.000 0.771 328 G HN 0.536 nan 8.290 nan 0.000 0.551 329 A N 0.720 122.818 122.820 -1.204 0.000 1.877 329 A HA -0.006 4.312 4.320 -0.003 0.000 0.216 329 A C 2.719 180.005 177.584 -0.496 0.000 1.186 329 A CA 2.322 53.730 52.037 -1.048 0.000 0.620 329 A CB -0.741 17.457 19.000 -1.337 0.000 0.822 329 A HN 0.324 nan 8.150 nan 0.000 0.443 330 S N -0.421 115.048 115.700 -0.384 0.000 2.365 330 S HA -0.162 4.306 4.470 -0.003 0.000 0.225 330 S C 1.884 176.254 174.600 -0.383 0.000 1.039 330 S CA 1.572 59.652 58.200 -0.200 0.000 1.033 330 S CB -0.548 62.545 63.200 -0.179 0.000 0.887 330 S HN 0.348 nan 8.310 nan 0.000 0.447 331 V N 1.006 120.545 119.914 -0.626 0.000 2.358 331 V HA -0.138 3.980 4.120 -0.003 0.000 0.246 331 V C 1.847 177.715 176.094 -0.377 0.000 1.047 331 V CA 1.752 63.741 62.300 -0.519 0.000 1.035 331 V CB -0.693 30.803 31.823 -0.545 0.000 0.658 331 V HN 0.507 nan 8.190 nan 0.000 0.452 332 F N 1.448 121.008 119.950 -0.650 0.000 2.134 332 F HA -0.178 4.347 4.527 -0.003 0.000 0.299 332 F C 2.157 177.731 175.800 -0.377 0.000 1.097 332 F CA 2.106 59.722 58.000 -0.640 0.000 1.264 332 F CB -0.121 38.393 39.000 -0.810 0.000 1.001 332 F HN 0.110 nan 8.300 nan 0.000 0.479 333 V N -1.942 117.859 119.914 -0.188 0.000 3.129 333 V HA 0.040 4.158 4.120 -0.003 0.000 0.259 333 V C 1.140 177.092 176.094 -0.238 0.000 1.116 333 V CA 0.751 62.947 62.300 -0.172 0.000 1.127 333 V CB -1.721 30.066 31.823 -0.059 0.000 0.742 333 V HN 0.408 nan 8.190 nan 0.000 0.474 334 T N 0.939 115.354 114.554 -0.232 0.000 2.918 334 T HA 0.245 4.593 4.350 -0.003 0.000 0.302 334 T C 0.271 174.858 174.700 -0.188 0.000 1.045 334 T CA -0.461 61.529 62.100 -0.183 0.000 1.114 334 T CB 0.739 69.518 68.868 -0.148 0.000 0.965 334 T HN 0.661 nan 8.240 nan 0.000 0.540 335 R N 2.184 122.599 120.500 -0.142 0.000 2.784 335 R HA 0.131 4.469 4.340 -0.003 0.000 0.266 335 R C 0.370 176.607 176.300 -0.105 0.000 1.044 335 R CA -0.354 55.672 56.100 -0.122 0.000 1.151 335 R CB 0.330 30.576 30.300 -0.091 0.000 1.037 335 R HN 0.766 nan 8.270 nan 0.000 0.478 336 K N 1.241 121.586 120.400 -0.092 0.000 2.447 336 K HA -0.014 4.304 4.320 -0.003 0.000 0.281 336 K C 0.467 177.037 176.600 -0.049 0.000 1.031 336 K CA 1.308 57.553 56.287 -0.069 0.000 1.019 336 K CB 0.240 32.703 32.500 -0.061 0.000 0.918 336 K HN 0.817 nan 8.250 nan 0.000 0.476 337 G N 2.446 111.224 108.800 -0.036 0.000 2.179 337 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.260 337 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.260 337 G C 0.388 175.273 174.900 -0.026 0.000 0.977 337 G CA 0.017 45.103 45.100 -0.022 0.000 0.641 337 G HN 0.933 nan 8.290 nan 0.000 0.533 338 G N -1.352 107.423 108.800 -0.041 0.000 2.525 338 G HA2 0.629 4.587 3.960 -0.003 0.000 0.287 338 G HA3 0.629 4.587 3.960 -0.003 0.000 0.287 338 G C -0.396 174.482 174.900 -0.037 0.000 1.350 338 G CA 0.493 45.568 45.100 -0.042 0.000 1.039 338 G HN 0.642 nan 8.290 nan 0.000 0.513 339 T N 0.056 114.590 114.554 -0.033 0.000 2.881 339 T HA 0.467 4.815 4.350 -0.003 0.000 0.290 339 T C -0.751 173.935 174.700 -0.023 0.000 1.000 339 T CA -0.023 62.065 62.100 -0.021 0.000 0.978 339 T CB 1.286 70.153 68.868 -0.002 0.000 0.997 339 T HN 0.282 nan 8.240 nan 0.000 0.443 340 I N 2.496 123.047 120.570 -0.031 0.000 2.330 340 I HA 0.395 4.562 4.170 -0.003 0.000 0.289 340 I C 0.531 176.668 176.117 0.032 0.000 1.001 340 I CA -0.269 61.019 61.300 -0.020 0.000 1.193 340 I CB 1.829 39.760 38.000 -0.115 0.000 1.345 340 I HN 0.436 nan 8.210 nan 0.000 0.461 341 T N 4.448 119.026 114.554 0.040 0.000 2.797 341 T HA 0.588 4.936 4.350 -0.003 0.000 0.279 341 T C -0.554 174.128 174.700 -0.029 0.000 0.991 341 T CA -0.313 61.792 62.100 0.009 0.000 0.979 341 T CB 0.726 69.596 68.868 0.003 0.000 0.943 341 T HN 0.674 nan 8.240 nan 0.000 0.444 342 T N 2.157 116.700 114.554 -0.017 0.000 2.916 342 T HA 0.453 4.801 4.350 -0.003 0.000 0.298 342 T C 0.726 175.390 174.700 -0.059 0.000 1.031 342 T CA -0.655 61.436 62.100 -0.015 0.000 0.993 342 T CB 0.391 69.323 68.868 0.106 0.000 1.045 342 T HN 0.848 nan 8.240 nan 0.000 0.454 343 C N 2.932 122.187 119.300 -0.076 0.000 3.642 343 C HA 0.904 5.362 4.460 -0.003 0.000 0.305 343 C C 0.546 175.508 174.990 -0.048 0.000 1.492 343 C CA 0.208 59.186 59.018 -0.066 0.000 1.809 343 C CB -1.308 26.376 27.740 -0.094 0.000 2.639 343 C HN 1.088 nan 8.230 nan 0.000 0.672 344 A N 0.332 123.146 122.820 -0.010 0.000 2.566 344 A HA 0.762 5.080 4.320 -0.003 0.000 0.290 344 A C -0.786 176.826 177.584 0.046 0.000 1.071 344 A CA 0.024 52.063 52.037 0.003 0.000 0.658 344 A CB 0.312 19.331 19.000 0.032 0.000 1.285 344 A HN 0.532 nan 8.150 nan 0.000 0.427 345 S N 0.710 116.436 115.700 0.043 0.000 2.293 345 S HA 0.308 4.776 4.470 -0.003 0.000 0.154 345 S C 0.853 175.481 174.600 0.046 0.000 1.602 345 S CA 0.215 58.472 58.200 0.096 0.000 1.260 345 S CB 0.604 63.895 63.200 0.152 0.000 1.270 345 S HN 1.262 nan 8.310 nan 0.000 0.416 346 T N -0.585 113.977 114.554 0.013 0.000 2.821 346 T HA -0.129 4.219 4.350 -0.003 0.000 0.267 346 T C 2.046 176.720 174.700 -0.043 0.000 1.046 346 T CA 1.588 63.675 62.100 -0.023 0.000 1.139 346 T CB -0.451 68.388 68.868 -0.048 0.000 0.871 346 T HN 0.542 nan 8.240 nan 0.000 0.454 347 S N 0.813 116.474 115.700 -0.065 0.000 2.522 347 S HA 0.447 4.914 4.470 -0.003 0.000 0.227 347 S C 1.020 175.536 174.600 -0.140 0.000 0.986 347 S CA 0.049 58.186 58.200 -0.105 0.000 0.929 347 S CB -0.546 62.576 63.200 -0.130 0.000 0.769 347 S HN 1.321 nan 8.310 nan 0.000 0.529 348 G N 0.563 109.296 108.800 -0.111 0.000 2.249 348 G HA2 0.270 4.227 3.960 -0.003 0.000 0.252 348 G HA3 0.270 4.227 3.960 -0.003 0.000 0.252 348 G C -0.399 174.444 174.900 -0.096 0.000 1.697 348 G CA -0.313 44.666 45.100 -0.202 0.000 0.916 348 G HN 0.402 nan 8.290 nan 0.000 0.725 349 Y N 0.398 120.664 120.300 -0.057 0.000 2.511 349 Y HA 0.519 5.067 4.550 -0.003 0.000 0.279 349 Y C 1.410 177.222 175.900 -0.147 0.000 1.157 349 Y CA -0.700 57.320 58.100 -0.134 0.000 1.300 349 Y CB 0.266 38.625 38.460 -0.168 0.000 1.052 349 Y HN 0.285 nan 8.280 nan 0.000 0.529 350 M N 3.299 122.835 119.600 -0.108 0.000 2.557 350 M HA 0.116 4.594 4.480 -0.003 0.000 0.328 350 M C -0.634 175.755 176.300 0.148 0.000 1.423 350 M CA -0.046 55.262 55.300 0.013 0.000 1.418 350 M CB -1.394 31.178 32.600 -0.047 0.000 1.381 350 M HN 0.395 nan 8.290 nan 0.000 0.467 351 H N 1.242 120.300 119.070 -0.019 0.000 2.652 351 H HA 0.260 4.814 4.556 -0.003 0.000 0.349 351 H C -0.091 175.356 175.328 0.198 0.000 1.099 351 H CA -0.170 55.874 56.048 -0.006 0.000 1.417 351 H CB 1.403 30.930 29.762 -0.392 0.000 1.457 351 H HN 0.510 nan 8.280 nan 0.000 0.568 352 E N 3.544 124.024 120.200 0.467 0.000 2.260 352 E HA 0.182 4.530 4.350 -0.003 0.000 0.266 352 E C -1.671 175.210 176.600 0.469 0.000 0.887 352 E CA -0.726 55.924 56.400 0.418 0.000 0.777 352 E CB 1.254 31.195 29.700 0.402 0.000 1.205 352 E HN 0.587 nan 8.360 nan 0.000 0.414 353 Y N 1.064 121.532 120.300 0.280 0.000 2.588 353 Y HA 0.477 5.025 4.550 -0.004 0.000 0.343 353 Y C -1.041 174.986 175.900 0.213 0.000 1.065 353 Y CA -1.342 56.876 58.100 0.197 0.000 1.038 353 Y CB 1.229 39.812 38.460 0.205 0.000 1.297 353 Y HN 0.212 nan 8.280 nan 0.000 0.467 354 D N 2.025 122.544 120.400 0.198 0.000 2.336 354 D HA 0.050 4.687 4.640 -0.003 0.000 0.249 354 D C 0.273 176.699 176.300 0.211 0.000 1.213 354 D CA 0.264 54.389 54.000 0.208 0.000 0.870 354 D CB 0.657 41.778 40.800 0.535 0.000 1.076 354 D HN 0.888 nan 8.370 nan 0.000 0.483 355 N N 3.640 122.352 118.700 0.020 0.000 2.459 355 N HA -0.093 4.644 4.740 -0.003 0.000 0.181 355 N C 1.327 176.984 175.510 0.244 0.000 1.046 355 N CA 0.245 53.471 53.050 0.294 0.000 0.904 355 N CB 0.274 38.931 38.487 0.284 0.000 0.964 355 N HN 0.375 nan 8.380 nan 0.000 0.444 356 R N -0.411 120.025 120.500 -0.107 0.000 2.105 356 R HA -0.166 4.172 4.340 -0.003 0.000 0.239 356 R C 1.483 177.375 176.300 -0.679 0.000 1.135 356 R CA 1.507 57.124 56.100 -0.806 0.000 0.967 356 R CB -0.308 29.548 30.300 -0.740 0.000 0.861 356 R HN 0.388 nan 8.270 nan 0.000 0.442 357 Y N -0.106 120.104 120.300 -0.151 0.000 2.439 357 Y HA -0.108 4.440 4.550 -0.003 0.000 0.292 357 Y C 1.980 177.820 175.900 -0.100 0.000 1.130 357 Y CA 0.519 58.539 58.100 -0.132 0.000 1.254 357 Y CB -0.140 38.280 38.460 -0.067 0.000 1.000 357 Y HN 0.031 nan 8.280 nan 0.000 0.554 358 L N -0.706 120.609 121.223 0.153 0.000 2.034 358 L HA -0.079 4.259 4.340 -0.003 0.000 0.203 358 L C 2.295 179.257 176.870 0.153 0.000 1.074 358 L CA 1.622 56.558 54.840 0.161 0.000 0.748 358 L CB -0.772 41.468 42.059 0.303 0.000 0.905 358 L HN 0.436 nan 8.230 nan 0.000 0.439 359 W N -0.466 120.883 121.300 0.082 0.000 2.453 359 W HA -0.039 4.620 4.660 -0.003 0.000 0.289 359 W C 1.839 178.368 176.519 0.018 0.000 1.215 359 W CA 0.891 58.264 57.345 0.047 0.000 1.297 359 W CB -0.709 28.779 29.460 0.046 0.000 1.113 359 W HN 0.017 nan 8.180 nan 0.000 0.551 360 M N 0.890 120.124 119.600 -0.610 0.000 2.476 360 M HA -0.023 4.455 4.480 -0.003 0.000 0.262 360 M C 1.037 177.223 176.300 -0.190 0.000 1.079 360 M CA 1.341 56.342 55.300 -0.498 0.000 1.104 360 M CB -0.207 31.961 32.600 -0.720 0.000 1.409 360 M HN -0.021 nan 8.290 nan 0.000 0.467 361 S N -0.115 115.507 115.700 -0.130 0.000 2.650 361 S HA 0.337 4.805 4.470 -0.003 0.000 0.240 361 S C 0.483 175.069 174.600 -0.024 0.000 1.007 361 S CA -0.383 57.775 58.200 -0.070 0.000 0.984 361 S CB 0.172 63.327 63.200 -0.075 0.000 0.910 361 S HN 0.431 nan 8.310 nan 0.000 0.509 362 L N 0.748 121.983 121.223 0.019 0.000 3.634 362 L HA -0.254 4.084 4.340 -0.003 0.000 0.423 362 L C 0.220 177.107 176.870 0.028 0.000 1.253 362 L CA 0.712 55.579 54.840 0.046 0.000 0.885 362 L CB -1.711 40.368 42.059 0.034 0.000 1.789 362 L HN 0.242 nan 8.230 nan 0.000 0.904 363 K N 0.241 120.656 120.400 0.026 0.000 2.209 363 K HA 0.803 5.120 4.320 -0.003 0.000 0.238 363 K C 0.294 176.906 176.600 0.020 0.000 1.028 363 K CA -0.936 55.352 56.287 0.002 0.000 0.935 363 K CB 1.245 33.726 32.500 -0.033 0.000 1.162 363 K HN 0.192 nan 8.250 nan 0.000 0.485 364 R N 0.895 121.393 120.500 -0.003 0.000 2.515 364 R HA 0.303 4.641 4.340 -0.003 0.000 0.278 364 R C -1.749 174.548 176.300 -0.006 0.000 1.107 364 R CA -0.382 55.723 56.100 0.009 0.000 0.945 364 R CB 0.862 31.169 30.300 0.011 0.000 1.219 364 R HN 0.569 nan 8.270 nan 0.000 0.434 365 I N 6.027 126.602 120.570 0.008 0.000 2.312 365 I HA 0.350 4.518 4.170 -0.003 0.000 0.290 365 I C -0.202 175.939 176.117 0.041 0.000 1.008 365 I CA -0.550 60.770 61.300 0.033 0.000 1.226 365 I CB 1.588 39.634 38.000 0.077 0.000 1.371 365 I HN 0.465 nan 8.210 nan 0.000 0.468 366 I N 5.722 126.315 120.570 0.038 0.000 2.330 366 I HA 0.382 4.550 4.170 -0.003 0.000 0.289 366 I C 0.746 176.875 176.117 0.021 0.000 1.001 366 I CA -0.342 60.974 61.300 0.027 0.000 1.193 366 I CB 1.525 39.537 38.000 0.020 0.000 1.345 366 I HN 0.608 nan 8.210 nan 0.000 0.461 367 G N 3.665 112.472 108.800 0.012 0.000 2.372 367 G HA2 0.484 4.442 3.960 -0.003 0.000 0.283 367 G HA3 0.484 4.442 3.960 -0.003 0.000 0.283 367 G C -0.663 174.242 174.900 0.010 0.000 1.177 367 G CA -0.128 44.968 45.100 -0.006 0.000 0.842 367 G HN 0.506 nan 8.290 nan 0.000 0.503 368 S N 0.157 115.862 115.700 0.009 0.000 2.588 368 S HA 0.655 5.123 4.470 -0.003 0.000 0.275 368 S C -1.700 172.962 174.600 0.104 0.000 1.130 368 S CA -0.716 57.517 58.200 0.054 0.000 0.855 368 S CB 1.840 65.059 63.200 0.032 0.000 1.116 368 S HN 0.864 nan 8.310 nan 0.000 0.472 369 H N 1.499 120.574 119.070 0.008 0.000 3.099 369 H HA 0.510 5.064 4.556 -0.004 0.000 0.342 369 H C -0.015 175.382 175.328 0.115 0.000 1.054 369 H CA -0.579 55.456 56.048 -0.021 0.000 1.328 369 H CB -0.004 29.806 29.762 0.079 0.000 1.876 369 H HN 0.592 nan 8.280 nan 0.000 0.495 370 F N 1.577 121.495 119.950 -0.054 0.000 3.239 370 F HA -0.135 4.390 4.527 -0.003 0.000 0.258 370 F C 0.715 176.589 175.800 0.122 0.000 1.467 370 F CA 2.241 60.234 58.000 -0.012 0.000 1.749 370 F CB -1.499 37.413 39.000 -0.147 0.000 0.557 370 F HN 0.822 nan 8.300 nan 0.000 0.354 371 A N -0.308 122.771 122.820 0.431 0.000 2.590 371 A HA 0.552 4.870 4.320 -0.003 0.000 0.296 371 A C -0.991 176.807 177.584 0.356 0.000 1.050 371 A CA -0.403 51.827 52.037 0.323 0.000 0.697 371 A CB 0.716 19.863 19.000 0.246 0.000 1.277 371 A HN 1.145 nan 8.150 nan 0.000 0.411 372 N N 0.247 119.083 118.700 0.227 0.000 2.381 372 N HA 0.211 4.949 4.740 -0.003 0.000 0.254 372 N C 0.641 176.249 175.510 0.164 0.000 1.264 372 N CA -0.142 53.039 53.050 0.217 0.000 0.942 372 N CB 0.125 38.704 38.487 0.153 0.000 1.190 372 N HN 0.665 nan 8.380 nan 0.000 0.495 373 Y N 0.057 120.385 120.300 0.046 0.000 2.181 373 Y HA -0.134 4.413 4.550 -0.004 0.000 0.288 373 Y C 2.498 178.403 175.900 0.008 0.000 1.146 373 Y CA 1.703 59.806 58.100 0.006 0.000 1.164 373 Y CB -0.396 38.117 38.460 0.088 0.000 0.982 373 Y HN 0.753 nan 8.280 nan 0.000 0.515 374 R N 0.387 120.878 120.500 -0.015 0.000 2.073 374 R HA -0.185 4.153 4.340 -0.003 0.000 0.234 374 R C 2.098 178.371 176.300 -0.045 0.000 1.134 374 R CA 2.107 58.149 56.100 -0.097 0.000 0.952 374 R CB -0.276 29.984 30.300 -0.067 0.000 0.850 374 R HN 0.434 nan 8.270 nan 0.000 0.433 375 E N -0.045 120.152 120.200 -0.006 0.000 2.077 375 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 375 E C 2.005 178.449 176.600 -0.260 0.000 0.989 375 E CA 1.280 57.662 56.400 -0.030 0.000 0.800 375 E CB -0.153 29.639 29.700 0.153 0.000 0.746 375 E HN 0.517 nan 8.360 nan 0.000 0.452 376 A N 1.577 124.255 122.820 -0.237 0.000 1.902 376 A HA -0.189 4.129 4.320 -0.003 0.000 0.217 376 A C 1.921 179.373 177.584 -0.220 0.000 1.181 376 A CA 0.998 52.830 52.037 -0.341 0.000 0.623 376 A CB -0.952 17.557 19.000 -0.817 0.000 0.818 376 A HN 0.525 nan 8.150 nan 0.000 0.443 377 W N 1.033 122.140 121.300 -0.321 0.000 2.333 377 W HA -0.204 4.454 4.660 -0.003 0.000 0.316 377 W C 1.853 178.213 176.519 -0.265 0.000 1.215 377 W CA 2.187 59.368 57.345 -0.274 0.000 1.278 377 W CB -0.448 28.801 29.460 -0.351 0.000 1.154 377 W HN 0.566 nan 8.180 nan 0.000 0.486 378 E N -0.001 120.153 120.200 -0.076 0.000 2.110 378 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 378 E C 2.365 178.714 176.600 -0.417 0.000 0.988 378 E CA 1.509 57.779 56.400 -0.217 0.000 0.804 378 E CB -0.416 29.113 29.700 -0.284 0.000 0.745 378 E HN 0.227 nan 8.360 nan 0.000 0.458 379 A N 1.340 123.757 122.820 -0.671 0.000 1.897 379 A HA -0.205 4.113 4.320 -0.003 0.000 0.215 379 A C 1.939 179.447 177.584 -0.125 0.000 1.181 379 A CA 1.680 53.492 52.037 -0.375 0.000 0.620 379 A CB -0.613 18.207 19.000 -0.301 0.000 0.821 379 A HN 0.219 nan 8.150 nan 0.000 0.443 380 N N -0.241 118.332 118.700 -0.212 0.000 2.166 380 N HA -0.198 4.540 4.740 -0.003 0.000 0.186 380 N C 1.873 177.253 175.510 -0.217 0.000 1.019 380 N CA 1.620 54.544 53.050 -0.211 0.000 0.856 380 N CB -0.294 38.022 38.487 -0.285 0.000 0.993 380 N HN 0.500 nan 8.380 nan 0.000 0.426 381 R N 0.083 120.427 120.500 -0.261 0.000 2.096 381 R HA -0.046 4.292 4.340 -0.003 0.000 0.235 381 R C 1.844 178.107 176.300 -0.061 0.000 1.127 381 R CA 1.181 57.177 56.100 -0.173 0.000 0.968 381 R CB -0.267 29.976 30.300 -0.094 0.000 0.861 381 R HN 0.313 nan 8.270 nan 0.000 0.440 382 L N 0.524 121.735 121.223 -0.021 0.000 2.291 382 L HA -0.108 4.230 4.340 -0.003 0.000 0.214 382 L C 2.171 179.028 176.870 -0.023 0.000 1.120 382 L CA 0.432 55.291 54.840 0.032 0.000 0.799 382 L CB -0.164 41.999 42.059 0.173 0.000 0.925 382 L HN 0.264 nan 8.230 nan 0.000 0.446 383 I N -0.029 120.521 120.570 -0.033 0.000 2.353 383 I HA -0.187 3.981 4.170 -0.003 0.000 0.248 383 I C 2.762 178.911 176.117 0.053 0.000 1.119 383 I CA 1.272 62.553 61.300 -0.032 0.000 1.417 383 I CB -1.099 36.875 38.000 -0.043 0.000 1.078 383 I HN 0.176 nan 8.210 nan 0.000 0.421 384 A N 0.968 123.800 122.820 0.019 0.000 1.972 384 A HA -0.171 4.147 4.320 -0.003 0.000 0.219 384 A C 2.190 179.812 177.584 0.064 0.000 1.169 384 A CA 1.306 53.388 52.037 0.075 0.000 0.635 384 A CB -0.397 18.594 19.000 -0.015 0.000 0.810 384 A HN 0.360 nan 8.150 nan 0.000 0.446 385 K N -1.400 119.001 120.400 0.001 0.000 2.444 385 K HA 0.213 4.530 4.320 -0.003 0.000 0.193 385 K C 0.926 177.471 176.600 -0.092 0.000 1.024 385 K CA 0.434 56.703 56.287 -0.031 0.000 1.077 385 K CB -0.008 32.486 32.500 -0.010 0.000 0.833 385 K HN 0.621 nan 8.250 nan 0.000 0.517 386 G N 2.137 110.839 108.800 -0.162 0.000 2.176 386 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.252 386 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.252 386 G C 0.756 175.371 174.900 -0.474 0.000 1.024 386 G CA 0.169 45.020 45.100 -0.416 0.000 0.755 386 G HN 0.159 nan 8.290 nan 0.000 0.507 387 R N -0.835 119.466 120.500 -0.332 0.000 2.156 387 R HA 0.325 4.663 4.340 -0.003 0.000 0.207 387 R C 1.215 177.247 176.300 -0.447 0.000 1.040 387 R CA 0.763 56.702 56.100 -0.268 0.000 1.013 387 R CB 0.183 30.433 30.300 -0.084 0.000 0.931 387 R HN 0.490 nan 8.270 nan 0.000 0.465 388 I N 1.288 121.541 120.570 -0.528 0.000 2.646 388 I HA 0.303 4.471 4.170 -0.003 0.000 0.299 388 I C -0.150 175.593 176.117 -0.623 0.000 1.036 388 I CA -0.810 60.185 61.300 -0.508 0.000 1.074 388 I CB 1.894 39.704 38.000 -0.317 0.000 1.258 388 I HN 0.041 nan 8.210 nan 0.000 0.430 389 H N 3.946 122.981 119.070 -0.059 0.000 2.690 389 H HA 0.414 4.967 4.556 -0.004 0.000 0.368 389 H C -2.465 172.867 175.328 0.007 0.000 1.150 389 H CA -1.770 54.265 56.048 -0.022 0.000 1.174 389 H CB 2.161 31.905 29.762 -0.029 0.000 1.684 389 H HN 0.238 nan 8.280 nan 0.000 0.538 390 P HA -0.017 nan 4.420 nan 0.000 0.269 390 P C 0.460 177.731 177.300 -0.049 0.000 1.209 390 P CA -0.071 63.102 63.100 0.122 0.000 0.776 390 P CB 0.680 32.419 31.700 0.064 0.000 0.876 391 T N -1.156 113.271 114.554 -0.211 0.000 3.374 391 T HA 0.298 4.646 4.350 -0.003 0.000 0.267 391 T C 0.517 174.991 174.700 -0.376 0.000 0.996 391 T CA -0.536 61.202 62.100 -0.603 0.000 0.977 391 T CB -0.788 67.234 68.868 -1.411 0.000 1.149 391 T HN 0.161 nan 8.240 nan 0.000 0.517 392 L N 2.681 123.842 121.223 -0.103 0.000 2.559 392 L HA 0.149 4.487 4.340 -0.003 0.000 0.274 392 L C 1.642 178.538 176.870 0.043 0.000 1.205 392 L CA -0.026 54.797 54.840 -0.029 0.000 0.907 392 L CB 0.665 42.723 42.059 -0.003 0.000 1.153 392 L HN 0.605 nan 8.230 nan 0.000 0.490 393 S N 1.792 117.516 115.700 0.039 0.000 2.506 393 S HA 0.157 4.625 4.470 -0.003 0.000 0.219 393 S C 0.251 174.837 174.600 -0.024 0.000 1.031 393 S CA -0.314 57.941 58.200 0.092 0.000 0.911 393 S CB 0.507 63.818 63.200 0.184 0.000 0.812 393 S HN 0.571 nan 8.310 nan 0.000 0.497 394 K N 0.550 120.875 120.400 -0.126 0.000 2.580 394 K HA 0.533 4.850 4.320 -0.003 0.000 0.258 394 K C -2.228 174.262 176.600 -0.184 0.000 0.936 394 K CA -0.316 55.825 56.287 -0.243 0.000 0.852 394 K CB 1.991 34.145 32.500 -0.578 0.000 1.329 394 K HN 0.027 nan 8.250 nan 0.000 0.430 395 V N 4.991 124.790 119.914 -0.191 0.000 2.448 395 V HA 0.526 4.644 4.120 -0.003 0.000 0.295 395 V C -0.915 175.055 176.094 -0.207 0.000 1.025 395 V CA -0.657 61.581 62.300 -0.104 0.000 0.859 395 V CB 1.050 32.845 31.823 -0.046 0.000 0.988 395 V HN 0.676 nan 8.190 nan 0.000 0.431 396 Y N 1.703 121.985 120.300 -0.030 0.000 2.496 396 Y HA 0.558 5.106 4.550 -0.004 0.000 0.331 396 Y C 0.965 176.864 175.900 -0.003 0.000 1.140 396 Y CA -0.372 57.720 58.100 -0.014 0.000 1.166 396 Y CB 1.977 40.429 38.460 -0.014 0.000 1.249 396 Y HN 0.713 nan 8.280 nan 0.000 0.479 397 S N 1.000 116.809 115.700 0.181 0.000 2.632 397 S HA 0.146 4.614 4.470 -0.003 0.000 0.271 397 S C 0.781 175.443 174.600 0.102 0.000 1.260 397 S CA -0.714 57.551 58.200 0.108 0.000 1.010 397 S CB 1.035 64.280 63.200 0.075 0.000 0.965 397 S HN 0.720 nan 8.310 nan 0.000 0.534 398 L N 1.395 122.656 121.223 0.063 0.000 2.081 398 L HA -0.107 4.231 4.340 -0.003 0.000 0.212 398 L C 2.533 179.422 176.870 0.031 0.000 1.080 398 L CA 1.919 56.785 54.840 0.043 0.000 0.754 398 L CB -1.169 40.913 42.059 0.037 0.000 0.893 398 L HN 0.945 nan 8.230 nan 0.000 0.433 399 E N -0.698 119.524 120.200 0.038 0.000 2.147 399 E HA -0.239 4.109 4.350 -0.003 0.000 0.199 399 E C 0.463 177.076 176.600 0.021 0.000 1.005 399 E CA 1.541 57.958 56.400 0.028 0.000 0.810 399 E CB -0.038 29.683 29.700 0.036 0.000 0.736 399 E HN 0.596 nan 8.360 nan 0.000 0.460 400 D N -1.105 119.324 120.400 0.048 0.000 2.501 400 D HA 0.063 4.701 4.640 -0.003 0.000 0.226 400 D C 0.729 176.964 176.300 -0.108 0.000 1.198 400 D CA 0.082 54.102 54.000 0.033 0.000 0.830 400 D CB 0.555 41.476 40.800 0.202 0.000 1.014 400 D HN -0.041 nan 8.370 nan 0.000 0.496 401 T N -0.262 114.237 114.554 -0.092 0.000 2.833 401 T HA -0.111 4.237 4.350 -0.003 0.000 0.269 401 T C 2.087 176.679 174.700 -0.179 0.000 1.054 401 T CA 1.450 63.460 62.100 -0.150 0.000 1.135 401 T CB -0.157 68.661 68.868 -0.083 0.000 0.869 401 T HN 0.346 nan 8.240 nan 0.000 0.466 402 G N 1.018 109.740 108.800 -0.131 0.000 2.476 402 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.218 402 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.218 402 G C 1.549 176.386 174.900 -0.105 0.000 1.164 402 G CA 1.277 46.311 45.100 -0.110 0.000 0.768 402 G HN 0.430 nan 8.290 nan 0.000 0.560 403 Q N 0.746 120.458 119.800 -0.148 0.000 2.079 403 Q HA 0.156 4.494 4.340 -0.003 0.000 0.200 403 Q C 2.719 178.558 176.000 -0.269 0.000 0.974 403 Q CA 1.915 57.644 55.803 -0.123 0.000 0.840 403 Q CB -0.781 27.916 28.738 -0.067 0.000 0.898 403 Q HN 0.368 nan 8.270 nan 0.000 0.430 404 A N 0.435 122.829 122.820 -0.710 0.000 1.892 404 A HA -0.183 4.135 4.320 -0.003 0.000 0.218 404 A C 2.293 179.721 177.584 -0.261 0.000 1.188 404 A CA 2.334 53.906 52.037 -0.775 0.000 0.631 404 A CB -1.281 17.277 19.000 -0.736 0.000 0.822 404 A HN 0.542 nan 8.150 nan 0.000 0.447 405 A N -2.006 120.711 122.820 -0.172 0.000 1.968 405 A HA -0.012 4.306 4.320 -0.003 0.000 0.217 405 A C 2.115 179.704 177.584 0.008 0.000 1.169 405 A CA 1.538 53.520 52.037 -0.093 0.000 0.638 405 A CB -0.706 18.231 19.000 -0.105 0.000 0.812 405 A HN 0.757 nan 8.150 nan 0.000 0.446 406 Y N 1.291 121.553 120.300 -0.063 0.000 2.145 406 Y HA -0.214 4.334 4.550 -0.003 0.000 0.286 406 Y C 1.785 177.720 175.900 0.058 0.000 1.145 406 Y CA 2.051 60.168 58.100 0.028 0.000 1.148 406 Y CB -0.371 38.094 38.460 0.008 0.000 0.981 406 Y HN 0.361 nan 8.280 nan 0.000 0.507 407 D N -0.323 120.097 120.400 0.035 0.000 2.133 407 D HA -0.205 4.433 4.640 -0.003 0.000 0.195 407 D C 2.305 178.604 176.300 -0.002 0.000 0.997 407 D CA 2.013 56.029 54.000 0.027 0.000 0.840 407 D CB -0.394 40.554 40.800 0.247 0.000 0.947 407 D HN 0.318 nan 8.370 nan 0.000 0.452 408 V N 0.040 119.958 119.914 0.007 0.000 2.379 408 V HA -0.212 3.906 4.120 -0.003 0.000 0.245 408 V C 2.196 178.317 176.094 0.046 0.000 1.044 408 V CA 1.501 63.799 62.300 -0.003 0.000 1.036 408 V CB -0.613 31.142 31.823 -0.113 0.000 0.664 408 V HN 0.260 nan 8.190 nan 0.000 0.453 409 H N 1.148 120.153 119.070 -0.109 0.000 2.390 409 H HA -0.136 4.418 4.556 -0.003 0.000 0.298 409 H C 2.020 177.260 175.328 -0.147 0.000 1.106 409 H CA 1.849 57.827 56.048 -0.117 0.000 1.297 409 H CB -0.031 29.642 29.762 -0.149 0.000 1.375 409 H HN 0.198 nan 8.280 nan 0.000 0.509 410 R N 0.470 120.771 120.500 -0.332 0.000 2.480 410 R HA 0.139 4.477 4.340 -0.003 0.000 0.277 410 R C -0.127 176.067 176.300 -0.177 0.000 1.008 410 R CA 0.267 56.152 56.100 -0.359 0.000 1.090 410 R CB -0.237 29.762 30.300 -0.502 0.000 1.234 410 R HN 0.397 nan 8.270 nan 0.000 0.549 411 N N 0.223 118.882 118.700 -0.067 0.000 2.710 411 N HA -0.230 4.508 4.740 -0.003 0.000 0.249 411 N C 0.126 175.627 175.510 -0.015 0.000 1.059 411 N CA 0.446 53.508 53.050 0.019 0.000 0.720 411 N CB -0.837 37.674 38.487 0.040 0.000 0.983 411 N HN 0.175 nan 8.380 nan 0.000 0.544 412 L N 0.046 121.230 121.223 -0.066 0.000 2.217 412 L HA 0.011 4.349 4.340 -0.003 0.000 0.211 412 L C 1.136 177.837 176.870 -0.281 0.000 1.107 412 L CA 1.561 56.287 54.840 -0.190 0.000 0.783 412 L CB -0.219 41.682 42.059 -0.263 0.000 0.919 412 L HN 0.388 nan 8.230 nan 0.000 0.442 413 H N -1.033 118.070 119.070 0.054 0.000 2.569 413 H HA 0.416 4.970 4.556 -0.003 0.000 0.357 413 H C -0.238 175.147 175.328 0.095 0.000 1.153 413 H CA -0.941 55.152 56.048 0.076 0.000 1.193 413 H CB 1.478 31.290 29.762 0.083 0.000 1.602 413 H HN -0.053 nan 8.280 nan 0.000 0.523 414 Q N 0.276 120.233 119.800 0.262 0.000 2.249 414 Q HA 0.320 4.658 4.340 -0.003 0.000 0.226 414 Q C 1.215 177.376 176.000 0.268 0.000 0.983 414 Q CA 0.151 56.119 55.803 0.274 0.000 0.930 414 Q CB 0.967 29.892 28.738 0.311 0.000 1.193 414 Q HN 0.997 nan 8.270 nan 0.000 0.508 415 G N 1.363 110.262 108.800 0.165 0.000 2.574 415 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.286 415 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.286 415 G C -0.588 174.235 174.900 -0.128 0.000 1.212 415 G CA -0.010 44.933 45.100 -0.262 0.000 0.979 415 G HN 0.435 nan 8.290 nan 0.000 0.557 416 K N 0.064 120.370 120.400 -0.158 0.000 2.164 416 K HA 0.627 4.945 4.320 -0.003 0.000 0.258 416 K C -0.273 176.302 176.600 -0.043 0.000 0.951 416 K CA -0.600 55.650 56.287 -0.060 0.000 0.844 416 K CB 1.975 34.467 32.500 -0.013 0.000 1.099 416 K HN 0.477 nan 8.250 nan 0.000 0.435 417 V N 2.046 121.935 119.914 -0.042 0.000 2.350 417 V HA 0.440 4.557 4.120 -0.003 0.000 0.276 417 V C 0.636 176.731 176.094 0.000 0.000 1.028 417 V CA -0.746 61.536 62.300 -0.030 0.000 0.860 417 V CB 1.306 33.118 31.823 -0.019 0.000 0.990 417 V HN 0.857 nan 8.190 nan 0.000 0.453 418 G N 3.341 112.156 108.800 0.025 0.000 2.471 418 G HA2 0.687 4.645 3.960 -0.003 0.000 0.332 418 G HA3 0.687 4.645 3.960 -0.003 0.000 0.332 418 G C -1.254 173.696 174.900 0.082 0.000 1.176 418 G CA -0.602 44.523 45.100 0.041 0.000 0.949 418 G HN 0.542 nan 8.290 nan 0.000 0.488 419 V N 1.290 121.247 119.914 0.071 0.000 2.525 419 V HA 0.329 4.447 4.120 -0.003 0.000 0.299 419 V C 0.049 176.186 176.094 0.071 0.000 1.034 419 V CA -0.619 61.731 62.300 0.084 0.000 0.863 419 V CB 1.463 33.318 31.823 0.054 0.000 0.999 419 V HN 0.629 nan 8.190 nan 0.000 0.423 420 L N 3.355 124.621 121.223 0.072 0.000 2.416 420 L HA 0.251 4.589 4.340 -0.003 0.000 0.272 420 L C 0.667 177.561 176.870 0.040 0.000 1.161 420 L CA 0.081 54.955 54.840 0.056 0.000 0.845 420 L CB 0.683 42.772 42.059 0.051 0.000 1.119 420 L HN 0.827 nan 8.230 nan 0.000 0.464 421 C N 1.672 120.982 119.300 0.017 0.000 3.043 421 C HA 0.151 4.608 4.460 -0.003 0.000 0.242 421 C C 2.068 177.050 174.990 -0.014 0.000 2.098 421 C CA -0.321 58.703 59.018 0.011 0.000 1.560 421 C CB -0.195 27.554 27.740 0.014 0.000 1.342 421 C HN 0.803 nan 8.230 nan 0.000 0.781 422 L N 1.293 122.476 121.223 -0.065 0.000 2.249 422 L HA 0.223 4.561 4.340 -0.003 0.000 0.207 422 L C 1.428 178.237 176.870 -0.102 0.000 1.090 422 L CA 0.355 55.141 54.840 -0.091 0.000 0.802 422 L CB -0.517 41.452 42.059 -0.150 0.000 0.947 422 L HN 0.342 nan 8.230 nan 0.000 0.453 423 A N 1.307 124.048 122.820 -0.132 0.000 2.561 423 A HA 0.043 4.361 4.320 -0.003 0.000 0.251 423 A C -1.385 176.193 177.584 -0.010 0.000 1.062 423 A CA -0.775 51.214 52.037 -0.079 0.000 0.761 423 A CB -0.302 18.692 19.000 -0.011 0.000 0.986 423 A HN 0.117 nan 8.150 nan 0.000 0.510 424 P HA -0.060 nan 4.420 nan 0.000 0.218 424 P C 0.272 177.589 177.300 0.028 0.000 1.152 424 P CA 1.314 64.423 63.100 0.015 0.000 0.826 424 P CB 0.163 31.872 31.700 0.015 0.000 0.790 425 E N -0.813 119.414 120.200 0.045 0.000 2.433 425 E HA 0.365 4.712 4.350 -0.003 0.000 0.273 425 E C -0.778 175.864 176.600 0.070 0.000 0.950 425 E CA -1.015 55.414 56.400 0.048 0.000 0.796 425 E CB 1.461 31.185 29.700 0.041 0.000 1.330 425 E HN -0.037 nan 8.360 nan 0.000 0.455 426 E N -0.362 119.870 120.200 0.054 0.000 2.409 426 E HA 0.289 4.637 4.350 -0.003 0.000 0.257 426 E C 0.537 177.175 176.600 0.064 0.000 1.150 426 E CA 0.613 57.048 56.400 0.059 0.000 0.942 426 E CB 0.379 30.096 29.700 0.028 0.000 0.979 426 E HN 0.887 nan 8.360 nan 0.000 0.447 427 G N 0.649 109.483 108.800 0.057 0.000 2.159 427 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.256 427 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.256 427 G C 0.104 175.021 174.900 0.028 0.000 0.977 427 G CA 0.105 45.221 45.100 0.028 0.000 0.652 427 G HN 0.281 nan 8.290 nan 0.000 0.531 428 L N -0.527 120.755 121.223 0.098 0.000 2.399 428 L HA 0.621 4.959 4.340 -0.003 0.000 0.265 428 L C 1.663 178.470 176.870 -0.104 0.000 1.089 428 L CA 0.354 55.275 54.840 0.135 0.000 0.802 428 L CB 1.356 43.617 42.059 0.337 0.000 1.180 428 L HN 0.987 nan 8.230 nan 0.000 0.454 429 G N 1.379 110.092 108.800 -0.144 0.000 2.130 429 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.216 429 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.216 429 G C -0.304 174.264 174.900 -0.552 0.000 0.999 429 G CA 0.006 44.734 45.100 -0.621 0.000 0.686 429 G HN 0.499 nan 8.290 nan 0.000 0.515 430 V N 0.388 120.139 119.914 -0.272 0.000 2.408 430 V HA 0.677 4.794 4.120 -0.003 0.000 0.267 430 V C 1.284 177.313 176.094 -0.108 0.000 1.047 430 V CA 0.051 62.240 62.300 -0.185 0.000 0.937 430 V CB 0.933 32.690 31.823 -0.109 0.000 0.999 430 V HN 0.383 nan 8.190 nan 0.000 0.472 431 R N 3.117 123.561 120.500 -0.094 0.000 2.167 431 R HA 0.210 4.548 4.340 -0.003 0.000 0.201 431 R C 0.011 176.305 176.300 -0.010 0.000 1.024 431 R CA 0.174 56.248 56.100 -0.043 0.000 1.053 431 R CB 0.363 30.638 30.300 -0.042 0.000 0.987 431 R HN 0.733 nan 8.270 nan 0.000 0.493 432 D N 0.833 121.238 120.400 0.009 0.000 2.499 432 D HA 0.133 4.771 4.640 -0.003 0.000 0.225 432 D C 0.580 176.900 176.300 0.034 0.000 1.124 432 D CA -0.087 53.931 54.000 0.028 0.000 0.938 432 D CB 0.563 41.394 40.800 0.051 0.000 1.014 432 D HN -0.070 nan 8.370 nan 0.000 0.517 433 R N 1.401 121.909 120.500 0.012 0.000 2.096 433 R HA -0.155 4.183 4.340 -0.003 0.000 0.235 433 R C 1.546 177.848 176.300 0.002 0.000 1.127 433 R CA 1.046 57.151 56.100 0.008 0.000 0.968 433 R CB 0.216 30.516 30.300 -0.000 0.000 0.861 433 R HN 0.304 nan 8.270 nan 0.000 0.440 434 E N 1.280 121.476 120.200 -0.006 0.000 2.017 434 E HA -0.218 4.130 4.350 -0.003 0.000 0.193 434 E C 1.773 178.345 176.600 -0.046 0.000 0.997 434 E CA 1.681 58.065 56.400 -0.026 0.000 0.804 434 E CB -0.018 29.667 29.700 -0.026 0.000 0.757 434 E HN 0.108 nan 8.360 nan 0.000 0.448 435 K N 0.165 120.543 120.400 -0.037 0.000 2.057 435 K HA -0.184 4.134 4.320 -0.003 0.000 0.207 435 K C 2.442 179.027 176.600 -0.025 0.000 1.049 435 K CA 1.367 57.607 56.287 -0.078 0.000 0.931 435 K CB -0.214 32.234 32.500 -0.086 0.000 0.714 435 K HN 0.046 nan 8.250 nan 0.000 0.440 436 R N 0.253 120.809 120.500 0.093 0.000 2.117 436 R HA -0.176 4.162 4.340 -0.003 0.000 0.243 436 R C 2.043 178.375 176.300 0.052 0.000 1.143 436 R CA 1.581 57.771 56.100 0.151 0.000 0.968 436 R CB -0.321 30.042 30.300 0.106 0.000 0.863 436 R HN 0.290 nan 8.270 nan 0.000 0.444 437 A N 0.491 123.304 122.820 -0.012 0.000 1.930 437 A HA -0.203 4.115 4.320 -0.003 0.000 0.217 437 A C 2.054 179.581 177.584 -0.095 0.000 1.175 437 A CA 1.340 53.352 52.037 -0.041 0.000 0.627 437 A CB -0.571 18.405 19.000 -0.040 0.000 0.815 437 A HN 0.562 nan 8.150 nan 0.000 0.443 438 Q N -1.354 118.333 119.800 -0.187 0.000 2.234 438 Q HA -0.213 4.125 4.340 -0.003 0.000 0.206 438 Q C 0.665 176.401 176.000 -0.440 0.000 0.980 438 Q CA 1.502 57.088 55.803 -0.362 0.000 0.869 438 Q CB -0.042 28.369 28.738 -0.544 0.000 0.912 438 Q HN 0.827 nan 8.270 nan 0.000 0.436 439 H N -1.573 117.481 119.070 -0.028 0.000 3.078 439 H HA 0.049 4.603 4.556 -0.004 0.000 0.263 439 H C 1.268 176.529 175.328 -0.113 0.000 1.177 439 H CA -0.215 55.784 56.048 -0.082 0.000 1.128 439 H CB 0.631 30.380 29.762 -0.021 0.000 1.623 439 H HN 0.161 nan 8.280 nan 0.000 0.592 440 L N 1.500 122.738 121.223 0.024 0.000 2.013 440 L HA -0.178 4.160 4.340 -0.003 0.000 0.212 440 L C 1.700 178.555 176.870 -0.025 0.000 1.073 440 L CA 1.821 56.664 54.840 0.005 0.000 0.753 440 L CB -0.278 41.780 42.059 -0.002 0.000 0.890 440 L HN 0.064 nan 8.230 nan 0.000 0.432 441 D N -0.632 119.746 120.400 -0.036 0.000 2.116 441 D HA -0.191 4.447 4.640 -0.003 0.000 0.193 441 D C 2.134 178.394 176.300 -0.067 0.000 0.998 441 D CA 1.651 55.626 54.000 -0.042 0.000 0.836 441 D CB -0.136 40.642 40.800 -0.037 0.000 0.951 441 D HN 0.493 nan 8.370 nan 0.000 0.449 442 A N 0.353 123.089 122.820 -0.139 0.000 1.897 442 A HA -0.074 4.244 4.320 -0.003 0.000 0.215 442 A C 2.385 179.856 177.584 -0.188 0.000 1.181 442 A CA 0.674 52.565 52.037 -0.242 0.000 0.620 442 A CB -0.675 17.962 19.000 -0.605 0.000 0.821 442 A HN 0.191 nan 8.150 nan 0.000 0.443 443 I N 0.368 120.827 120.570 -0.185 0.000 2.315 443 I HA -0.258 3.910 4.170 -0.003 0.000 0.251 443 I C 1.395 177.527 176.117 0.025 0.000 1.125 443 I CA 1.172 62.455 61.300 -0.029 0.000 1.392 443 I CB -0.232 37.774 38.000 0.010 0.000 1.065 443 I HN 0.256 nan 8.210 nan 0.000 0.424 444 N N 0.232 118.941 118.700 0.014 0.000 2.280 444 N HA 0.068 4.806 4.740 -0.003 0.000 0.192 444 N C 1.467 177.011 175.510 0.057 0.000 1.109 444 N CA 0.109 53.181 53.050 0.036 0.000 0.855 444 N CB 0.088 38.581 38.487 0.010 0.000 0.974 444 N HN 0.284 nan 8.380 nan 0.000 0.482 445 R N -0.324 120.219 120.500 0.072 0.000 2.133 445 R HA -0.111 4.227 4.340 -0.003 0.000 0.247 445 R C 0.862 177.121 176.300 -0.068 0.000 1.151 445 R CA 1.235 57.339 56.100 0.007 0.000 0.971 445 R CB -0.275 30.031 30.300 0.010 0.000 0.866 445 R HN 0.194 nan 8.270 nan 0.000 0.447 446 F N -0.043 119.885 119.950 -0.037 0.000 2.743 446 F HA 0.102 4.627 4.527 -0.003 0.000 0.297 446 F C 1.491 177.285 175.800 -0.009 0.000 1.131 446 F CA 0.106 58.091 58.000 -0.025 0.000 1.426 446 F CB -0.011 38.968 39.000 -0.035 0.000 1.116 446 F HN -0.152 nan 8.300 nan 0.000 0.583 447 R N 0.000 120.576 120.500 0.126 0.000 2.786 447 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 447 R CA 0.000 56.141 56.100 0.068 0.000 0.921 447 R CB 0.000 30.329 30.300 0.048 0.000 0.687 447 R HN 0.000 nan 8.270 nan 0.000 0.535