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 2oga_1_D DATA FIRST_RESID 7 DATA SEQUENCE TPRVPFLDLK AAYEELRAET DAAIARVLDS GRYLLGPELE GFEAEFAAYC DATA SEQUENCE ETDHAVGVNS GMDALQLALR GLGIGPGDEV IVPSHTYIAS WLAVSATGAT DATA SEQUENCE PVPVEPHEDH PTLDPLLVEK AITPRTRALL PVHLYGHPAD MDALRELADR DATA SEQUENCE HGLHIVEDAA QAHGARYRGR RIGAGSSVAA FSFYPGKNLG CFGDGGAVVT DATA SEQUENCE GDPELAERLR MLRNYGSRQK YSHETKGTNS RLDEMQAAVL RIRLAHLDSW DATA SEQUENCE NGRRSALAAE YLSGLAGLPG IGLPVTAPDT DPVWHLFTVR TERRDELRSH DATA SEQUENCE LDARGIDTLT HYPVPVHLSP AYAGEAPPEG SLPRAESFAR QVLSLPIGPH DATA SEQUENCE LERPQALRVI DAVREWAERV 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.696 174.700 -0.006 0.000 1.109 7 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 7 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 8 P HA 0.351 nan 4.420 nan 0.000 0.264 8 P C -0.031 177.268 177.300 -0.002 0.000 1.193 8 P CA -0.285 62.813 63.100 -0.004 0.000 0.763 8 P CB 0.276 31.974 31.700 -0.004 0.000 0.810 9 R N 0.852 121.352 120.500 0.001 0.000 2.811 9 R HA 0.177 4.515 4.340 -0.003 0.000 0.265 9 R C -0.242 176.064 176.300 0.011 0.000 1.026 9 R CA -0.467 55.636 56.100 0.005 0.000 1.142 9 R CB 0.095 30.401 30.300 0.009 0.000 1.027 9 R HN 0.248 nan 8.270 nan 0.000 0.465 10 V N 4.595 124.518 119.914 0.016 0.000 2.385 10 V HA 0.170 4.289 4.120 -0.003 0.000 0.269 10 V C -1.738 174.385 176.094 0.048 0.000 1.043 10 V CA -1.719 60.594 62.300 0.022 0.000 0.906 10 V CB 0.839 32.675 31.823 0.021 0.000 0.995 10 V HN 0.696 nan 8.190 nan 0.000 0.467 11 P HA 0.151 nan 4.420 nan 0.000 0.277 11 P C 0.535 177.906 177.300 0.117 0.000 1.240 11 P CA -0.360 62.790 63.100 0.084 0.000 0.798 11 P CB 1.082 32.816 31.700 0.057 0.000 0.979 12 F N 2.461 122.427 119.950 0.028 0.000 2.113 12 F HA 0.063 4.588 4.527 -0.004 0.000 0.297 12 F C 0.718 176.542 175.800 0.040 0.000 1.103 12 F CA 1.471 59.493 58.000 0.037 0.000 1.248 12 F CB 0.107 39.138 39.000 0.052 0.000 0.999 12 F HN 0.172 nan 8.300 nan 0.000 0.475 13 L N 0.807 122.072 121.223 0.070 0.000 2.752 13 L HA 0.230 4.568 4.340 -0.003 0.000 0.257 13 L C -1.547 175.367 176.870 0.073 0.000 0.968 13 L CA -0.550 54.292 54.840 0.002 0.000 0.953 13 L CB 0.477 42.548 42.059 0.021 0.000 1.286 13 L HN -0.111 nan 8.230 nan 0.000 0.443 14 D N 4.448 124.869 120.400 0.036 0.000 2.344 14 D HA 0.188 4.826 4.640 -0.003 0.000 0.253 14 D C 1.057 177.369 176.300 0.020 0.000 1.255 14 D CA 0.056 54.074 54.000 0.029 0.000 0.894 14 D CB 0.876 41.675 40.800 -0.002 0.000 1.067 14 D HN 0.644 nan 8.370 nan 0.000 0.492 15 L N 3.329 124.583 121.223 0.051 0.000 2.217 15 L HA -0.101 4.237 4.340 -0.003 0.000 0.211 15 L C 2.227 179.146 176.870 0.083 0.000 1.107 15 L CA 0.607 55.490 54.840 0.072 0.000 0.783 15 L CB -0.318 41.795 42.059 0.090 0.000 0.919 15 L HN 0.284 nan 8.230 nan 0.000 0.442 16 K N 1.287 121.722 120.400 0.058 0.000 2.057 16 K HA -0.093 4.225 4.320 -0.003 0.000 0.206 16 K C 2.094 178.686 176.600 -0.013 0.000 1.050 16 K CA 1.493 57.830 56.287 0.084 0.000 0.935 16 K CB -0.349 32.186 32.500 0.058 0.000 0.715 16 K HN 0.164 nan 8.250 nan 0.000 0.439 17 A N 0.672 123.396 122.820 -0.160 0.000 1.948 17 A HA -0.159 4.159 4.320 -0.003 0.000 0.220 17 A C 2.382 179.532 177.584 -0.723 0.000 1.177 17 A CA 2.273 54.060 52.037 -0.417 0.000 0.636 17 A CB -1.118 17.608 19.000 -0.457 0.000 0.815 17 A HN 0.465 nan 8.150 nan 0.000 0.449 18 A N -1.763 120.745 122.820 -0.521 0.000 1.930 18 A HA -0.006 4.312 4.320 -0.003 0.000 0.217 18 A C 2.130 179.823 177.584 0.182 0.000 1.175 18 A CA 1.636 53.561 52.037 -0.187 0.000 0.627 18 A CB -0.646 18.450 19.000 0.160 0.000 0.815 18 A HN 0.757 nan 8.150 nan 0.000 0.443 19 Y N 0.696 121.044 120.300 0.079 0.000 2.153 19 Y HA -0.070 4.478 4.550 -0.003 0.000 0.289 19 Y C 2.238 178.168 175.900 0.050 0.000 1.127 19 Y CA 1.896 60.096 58.100 0.168 0.000 1.131 19 Y CB -0.746 37.800 38.460 0.143 0.000 0.995 19 Y HN 0.346 nan 8.280 nan 0.000 0.505 20 E N 1.106 121.150 120.200 -0.260 0.000 2.068 20 E HA -0.319 4.030 4.350 -0.003 0.000 0.207 20 E C 2.248 178.700 176.600 -0.247 0.000 1.032 20 E CA 2.212 58.393 56.400 -0.365 0.000 0.839 20 E CB -0.685 28.885 29.700 -0.216 0.000 0.758 20 E HN 0.673 nan 8.360 nan 0.000 0.457 21 E N -0.578 119.541 120.200 -0.135 0.000 2.130 21 E HA -0.184 4.165 4.350 -0.003 0.000 0.196 21 E C 0.931 177.540 176.600 0.016 0.000 0.998 21 E CA 1.433 57.832 56.400 -0.002 0.000 0.806 21 E CB -0.074 29.719 29.700 0.156 0.000 0.738 21 E HN 0.355 nan 8.360 nan 0.000 0.459 22 L N 0.431 121.658 121.223 0.008 0.000 3.141 22 L HA 0.300 4.638 4.340 -0.003 0.000 0.267 22 L C 1.673 178.526 176.870 -0.029 0.000 1.281 22 L CA -0.407 54.427 54.840 -0.010 0.000 1.037 22 L CB 0.169 42.214 42.059 -0.024 0.000 1.407 22 L HN 0.033 nan 8.230 nan 0.000 0.566 23 R N 1.840 122.227 120.500 -0.189 0.000 2.168 23 R HA -0.297 4.041 4.340 -0.003 0.000 0.242 23 R C 2.199 178.460 176.300 -0.066 0.000 1.123 23 R CA 2.571 58.464 56.100 -0.345 0.000 0.928 23 R CB -0.172 29.842 30.300 -0.477 0.000 0.873 23 R HN 0.437 nan 8.270 nan 0.000 0.434 24 A N 0.663 123.456 122.820 -0.044 0.000 1.858 24 A HA -0.195 4.123 4.320 -0.003 0.000 0.216 24 A C 2.079 179.686 177.584 0.040 0.000 1.190 24 A CA 1.739 53.779 52.037 0.006 0.000 0.617 24 A CB -0.676 18.322 19.000 -0.002 0.000 0.827 24 A HN 0.604 nan 8.150 nan 0.000 0.443 25 E N -0.817 119.406 120.200 0.039 0.000 2.070 25 E HA -0.174 4.174 4.350 -0.003 0.000 0.197 25 E C 2.197 178.843 176.600 0.076 0.000 1.004 25 E CA 1.861 58.291 56.400 0.050 0.000 0.805 25 E CB -0.354 29.373 29.700 0.044 0.000 0.744 25 E HN 0.668 nan 8.360 nan 0.000 0.451 26 T N 1.400 116.028 114.554 0.123 0.000 2.622 26 T HA -0.175 4.173 4.350 -0.003 0.000 0.266 26 T C 1.353 176.152 174.700 0.163 0.000 1.047 26 T CA 1.603 63.821 62.100 0.197 0.000 1.159 26 T CB -0.475 68.625 68.868 0.386 0.000 0.863 26 T HN 0.113 nan 8.240 nan 0.000 0.422 27 D N 1.599 122.104 120.400 0.176 0.000 2.127 27 D HA -0.111 4.528 4.640 -0.003 0.000 0.190 27 D C 2.401 178.741 176.300 0.066 0.000 1.000 27 D CA 1.563 55.630 54.000 0.111 0.000 0.839 27 D CB -0.769 40.092 40.800 0.102 0.000 0.955 27 D HN 0.418 nan 8.370 nan 0.000 0.446 28 A N 0.844 123.700 122.820 0.060 0.000 1.940 28 A HA -0.110 4.208 4.320 -0.003 0.000 0.219 28 A C 2.301 179.910 177.584 0.042 0.000 1.176 28 A CA 2.565 54.628 52.037 0.043 0.000 0.631 28 A CB -0.743 18.279 19.000 0.036 0.000 0.814 28 A HN 0.270 nan 8.150 nan 0.000 0.446 29 A N -0.233 122.617 122.820 0.050 0.000 1.898 29 A HA -0.020 4.299 4.320 -0.003 0.000 0.216 29 A C 2.107 179.717 177.584 0.043 0.000 1.181 29 A CA 1.409 53.470 52.037 0.041 0.000 0.620 29 A CB -0.531 18.491 19.000 0.036 0.000 0.819 29 A HN 0.496 nan 8.150 nan 0.000 0.442 30 I N -0.211 120.388 120.570 0.049 0.000 2.252 30 I HA -0.260 3.908 4.170 -0.003 0.000 0.245 30 I C 2.973 179.115 176.117 0.042 0.000 1.102 30 I CA 0.965 62.290 61.300 0.041 0.000 1.385 30 I CB -0.343 37.669 38.000 0.020 0.000 1.064 30 I HN 0.351 nan 8.210 nan 0.000 0.414 31 A N 0.944 123.786 122.820 0.036 0.000 1.908 31 A HA -0.281 4.037 4.320 -0.003 0.000 0.218 31 A C 2.426 180.038 177.584 0.047 0.000 1.181 31 A CA 2.060 54.119 52.037 0.036 0.000 0.627 31 A CB -0.727 18.291 19.000 0.029 0.000 0.818 31 A HN 0.388 nan 8.150 nan 0.000 0.445 32 R N -0.418 120.107 120.500 0.042 0.000 2.083 32 R HA -0.130 4.209 4.340 -0.003 0.000 0.237 32 R C 1.957 178.287 176.300 0.051 0.000 1.137 32 R CA 2.065 58.188 56.100 0.037 0.000 0.951 32 R CB -0.580 29.736 30.300 0.028 0.000 0.851 32 R HN 0.280 nan 8.270 nan 0.000 0.434 33 V N 1.508 121.464 119.914 0.069 0.000 2.233 33 V HA -0.287 3.831 4.120 -0.003 0.000 0.247 33 V C 2.494 178.725 176.094 0.228 0.000 1.050 33 V CA 2.077 64.445 62.300 0.114 0.000 1.010 33 V CB -0.531 31.367 31.823 0.126 0.000 0.637 33 V HN 0.362 nan 8.190 nan 0.000 0.444 34 L N -0.160 121.191 121.223 0.213 0.000 2.021 34 L HA -0.281 4.057 4.340 -0.003 0.000 0.215 34 L C 2.392 179.409 176.870 0.245 0.000 1.074 34 L CA 1.954 56.945 54.840 0.251 0.000 0.760 34 L CB -0.747 41.365 42.059 0.090 0.000 0.889 34 L HN 0.373 nan 8.230 nan 0.000 0.433 35 D N -0.865 119.610 120.400 0.126 0.000 2.219 35 D HA -0.128 4.511 4.640 -0.003 0.000 0.205 35 D C 2.365 178.690 176.300 0.042 0.000 0.970 35 D CA 1.380 55.426 54.000 0.077 0.000 0.851 35 D CB 0.080 40.907 40.800 0.044 0.000 0.943 35 D HN 0.367 nan 8.370 nan 0.000 0.488 36 S N -0.368 115.341 115.700 0.015 0.000 2.370 36 S HA -0.090 4.378 4.470 -0.003 0.000 0.226 36 S C 1.951 176.443 174.600 -0.181 0.000 1.033 36 S CA 1.960 60.109 58.200 -0.084 0.000 1.011 36 S CB -0.347 62.780 63.200 -0.122 0.000 0.852 36 S HN 0.329 nan 8.310 nan 0.000 0.457 37 G N 0.533 109.155 108.800 -0.297 0.000 2.179 37 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.260 37 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.260 37 G C 0.121 174.521 174.900 -0.834 0.000 0.977 37 G CA 0.352 45.223 45.100 -0.382 0.000 0.641 37 G HN 0.849 nan 8.290 nan 0.000 0.533 38 R N -0.126 119.802 120.500 -0.953 0.000 2.337 38 R HA 0.694 5.032 4.340 -0.003 0.000 0.319 38 R C 0.433 176.280 176.300 -0.755 0.000 0.954 38 R CA -1.012 54.690 56.100 -0.664 0.000 0.840 38 R CB 0.183 30.306 30.300 -0.295 0.000 1.164 38 R HN 0.268 nan 8.270 nan 0.000 0.472 39 Y N 3.214 123.522 120.300 0.013 0.000 2.498 39 Y HA 0.346 4.894 4.550 -0.003 0.000 0.259 39 Y C 0.262 176.173 175.900 0.019 0.000 1.086 39 Y CA -0.351 57.758 58.100 0.014 0.000 1.287 39 Y CB 0.816 39.285 38.460 0.014 0.000 1.146 39 Y HN 0.114 nan 8.280 nan 0.000 0.523 40 L N 0.729 122.016 121.223 0.106 0.000 2.381 40 L HA 0.377 4.715 4.340 -0.003 0.000 0.268 40 L C -0.377 176.521 176.870 0.048 0.000 0.997 40 L CA -1.174 53.717 54.840 0.085 0.000 0.818 40 L CB 2.280 44.398 42.059 0.099 0.000 1.310 40 L HN 0.089 nan 8.230 nan 0.000 0.416 41 L N 1.789 123.044 121.223 0.054 0.000 3.795 41 L HA -0.258 4.080 4.340 -0.003 0.000 0.489 41 L C 0.470 177.354 176.870 0.023 0.000 1.259 41 L CA 0.379 55.246 54.840 0.044 0.000 0.765 41 L CB -1.729 40.356 42.059 0.044 0.000 1.519 41 L HN 0.978 nan 8.230 nan 0.000 0.842 42 G N -0.335 108.477 108.800 0.020 0.000 3.262 42 G HA2 0.674 4.633 3.960 -0.003 0.000 0.229 42 G HA3 0.674 4.633 3.960 -0.003 0.000 0.229 42 G C -1.999 172.911 174.900 0.016 0.000 1.280 42 G CA 0.027 45.128 45.100 0.001 0.000 0.951 42 G HN 0.073 nan 8.290 nan 0.000 0.589 43 P HA -0.052 nan 4.420 nan 0.000 0.218 43 P C 1.242 178.560 177.300 0.030 0.000 1.148 43 P CA 1.128 64.236 63.100 0.014 0.000 0.822 43 P CB 0.261 31.962 31.700 0.001 0.000 0.784 44 E N -0.311 119.905 120.200 0.026 0.000 2.072 44 E HA -0.129 4.220 4.350 -0.003 0.000 0.191 44 E C 2.075 178.721 176.600 0.076 0.000 0.985 44 E CA 0.693 57.115 56.400 0.038 0.000 0.801 44 E CB -1.039 28.669 29.700 0.014 0.000 0.750 44 E HN 0.183 nan 8.360 nan 0.000 0.452 45 L N 1.994 123.261 121.223 0.073 0.000 2.017 45 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 45 L C 1.994 178.946 176.870 0.137 0.000 1.073 45 L CA 1.861 56.771 54.840 0.117 0.000 0.745 45 L CB -0.454 41.662 42.059 0.095 0.000 0.894 45 L HN 0.042 nan 8.230 nan 0.000 0.432 46 E N -0.610 119.644 120.200 0.090 0.000 2.038 46 E HA -0.187 4.162 4.350 -0.003 0.000 0.195 46 E C 2.092 178.735 176.600 0.072 0.000 1.000 46 E CA 1.101 57.545 56.400 0.075 0.000 0.803 46 E CB -0.683 29.048 29.700 0.050 0.000 0.750 46 E HN 0.670 nan 8.360 nan 0.000 0.448 47 G N 1.174 110.018 108.800 0.072 0.000 2.476 47 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.218 47 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.218 47 G C 1.403 176.353 174.900 0.085 0.000 1.164 47 G CA 0.820 45.959 45.100 0.065 0.000 0.768 47 G HN 0.238 nan 8.290 nan 0.000 0.560 48 F N 1.700 121.641 119.950 -0.014 0.000 2.126 48 F HA -0.053 4.472 4.527 -0.003 0.000 0.299 48 F C 2.645 178.473 175.800 0.046 0.000 1.096 48 F CA 2.124 60.103 58.000 -0.034 0.000 1.255 48 F CB -0.281 38.644 39.000 -0.125 0.000 0.997 48 F HN 0.290 nan 8.300 nan 0.000 0.479 49 E N 0.266 120.425 120.200 -0.069 0.000 2.038 49 E HA -0.232 4.116 4.350 -0.003 0.000 0.195 49 E C 2.420 178.975 176.600 -0.076 0.000 1.000 49 E CA 1.241 57.599 56.400 -0.071 0.000 0.803 49 E CB -0.538 29.209 29.700 0.079 0.000 0.750 49 E HN 0.502 nan 8.360 nan 0.000 0.448 50 A N 1.566 124.364 122.820 -0.038 0.000 1.865 50 A HA -0.282 4.037 4.320 -0.003 0.000 0.217 50 A C 1.976 179.519 177.584 -0.068 0.000 1.191 50 A CA 1.908 53.923 52.037 -0.037 0.000 0.623 50 A CB -0.614 18.378 19.000 -0.013 0.000 0.826 50 A HN 0.223 nan 8.150 nan 0.000 0.444 51 E N -1.459 118.694 120.200 -0.078 0.000 2.077 51 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 51 E C 1.816 178.357 176.600 -0.098 0.000 0.989 51 E CA 1.304 57.663 56.400 -0.070 0.000 0.800 51 E CB -0.331 29.347 29.700 -0.037 0.000 0.746 51 E HN 0.619 nan 8.360 nan 0.000 0.452 52 F N 1.731 121.396 119.950 -0.474 0.000 2.134 52 F HA -0.152 4.373 4.527 -0.003 0.000 0.299 52 F C 2.296 177.986 175.800 -0.184 0.000 1.097 52 F CA 1.265 58.970 58.000 -0.492 0.000 1.264 52 F CB -0.549 37.886 39.000 -0.941 0.000 1.001 52 F HN -0.039 nan 8.300 nan 0.000 0.479 53 A N 0.229 122.941 122.820 -0.180 0.000 1.877 53 A HA -0.069 4.249 4.320 -0.003 0.000 0.216 53 A C 2.465 179.937 177.584 -0.186 0.000 1.186 53 A CA 1.988 53.914 52.037 -0.185 0.000 0.620 53 A CB -1.589 17.352 19.000 -0.098 0.000 0.822 53 A HN 0.468 nan 8.150 nan 0.000 0.443 54 A N -1.337 121.407 122.820 -0.127 0.000 1.883 54 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 54 A C 2.152 179.675 177.584 -0.101 0.000 1.186 54 A CA 1.856 53.835 52.037 -0.096 0.000 0.624 54 A CB -1.009 17.958 19.000 -0.055 0.000 0.822 54 A HN 0.773 nan 8.150 nan 0.000 0.444 55 Y N 0.303 120.468 120.300 -0.226 0.000 2.114 55 Y HA -0.298 4.250 4.550 -0.003 0.000 0.282 55 Y C 2.216 177.962 175.900 -0.257 0.000 1.165 55 Y CA 1.828 59.793 58.100 -0.224 0.000 1.148 55 Y CB -0.600 37.729 38.460 -0.219 0.000 0.972 55 Y HN 0.353 nan 8.280 nan 0.000 0.504 56 C N 1.455 120.535 119.300 -0.366 0.000 2.551 56 C HA 0.085 4.544 4.460 -0.003 0.000 0.284 56 C C 0.507 175.364 174.990 -0.222 0.000 1.329 56 C CA 0.543 59.355 59.018 -0.343 0.000 1.683 56 C CB -2.188 25.335 27.740 -0.361 0.000 1.730 56 C HN 0.611 nan 8.230 nan 0.000 0.591 57 E N 0.360 120.434 120.200 -0.210 0.000 2.320 57 E HA -0.200 4.148 4.350 -0.003 0.000 0.234 57 E C 0.190 176.725 176.600 -0.109 0.000 1.183 57 E CA 0.728 57.041 56.400 -0.143 0.000 0.713 57 E CB -1.307 28.318 29.700 -0.125 0.000 1.226 57 E HN 0.653 nan 8.360 nan 0.000 0.382 58 T N -1.868 112.612 114.554 -0.122 0.000 2.778 58 T HA 0.283 4.631 4.350 -0.003 0.000 0.293 58 T C -0.270 174.338 174.700 -0.154 0.000 1.144 58 T CA -0.580 61.457 62.100 -0.105 0.000 1.010 58 T CB 1.501 70.335 68.868 -0.057 0.000 1.325 58 T HN 0.035 nan 8.240 nan 0.000 0.515 59 D N -0.366 119.899 120.400 -0.225 0.000 2.388 59 D HA 0.122 4.760 4.640 -0.003 0.000 0.208 59 D C -0.057 175.825 176.300 -0.697 0.000 1.035 59 D CA 0.499 54.219 54.000 -0.467 0.000 0.875 59 D CB 0.353 40.791 40.800 -0.603 0.000 0.984 59 D HN 0.456 nan 8.370 nan 0.000 0.508 60 H N -0.052 119.026 119.070 0.013 0.000 2.600 60 H HA 0.677 5.231 4.556 -0.003 0.000 0.357 60 H C -0.732 174.633 175.328 0.062 0.000 1.106 60 H CA -0.742 55.327 56.048 0.034 0.000 1.193 60 H CB 2.363 32.149 29.762 0.040 0.000 1.594 60 H HN -0.113 nan 8.280 nan 0.000 0.526 61 A N 2.570 125.513 122.820 0.205 0.000 2.381 61 A HA 0.537 4.855 4.320 -0.003 0.000 0.299 61 A C -1.059 176.653 177.584 0.212 0.000 1.049 61 A CA -0.591 51.580 52.037 0.224 0.000 0.715 61 A CB 1.310 20.438 19.000 0.212 0.000 1.222 61 A HN 0.366 nan 8.150 nan 0.000 0.428 62 V N 2.318 122.369 119.914 0.228 0.000 2.378 62 V HA 0.601 4.719 4.120 -0.003 0.000 0.288 62 V C 0.852 177.080 176.094 0.223 0.000 1.016 62 V CA -0.198 62.214 62.300 0.187 0.000 0.840 62 V CB 1.619 33.525 31.823 0.138 0.000 0.994 62 V HN 1.168 nan 8.190 nan 0.000 0.431 63 G N 4.005 112.942 108.800 0.228 0.000 2.355 63 G HA2 0.549 4.507 3.960 -0.003 0.000 0.276 63 G HA3 0.549 4.507 3.960 -0.003 0.000 0.276 63 G C -0.210 174.803 174.900 0.188 0.000 1.198 63 G CA 0.051 45.311 45.100 0.267 0.000 0.876 63 G HN 0.904 nan 8.290 nan 0.000 0.478 64 V N 0.743 120.769 119.914 0.187 0.000 3.139 64 V HA 0.586 4.705 4.120 -0.003 0.000 0.310 64 V C 1.117 177.284 176.094 0.122 0.000 1.260 64 V CA -0.825 61.550 62.300 0.124 0.000 1.064 64 V CB 1.651 33.529 31.823 0.092 0.000 1.160 64 V HN 0.494 nan 8.190 nan 0.000 0.470 65 N N 0.241 118.993 118.700 0.085 0.000 2.376 65 N HA 0.124 4.862 4.740 -0.003 0.000 0.177 65 N C 0.380 175.944 175.510 0.090 0.000 1.024 65 N CA 1.025 54.126 53.050 0.084 0.000 0.893 65 N CB 0.176 38.700 38.487 0.061 0.000 0.980 65 N HN 1.160 nan 8.380 nan 0.000 0.439 66 S N -3.849 111.893 115.700 0.070 0.000 2.611 66 S HA 0.503 4.971 4.470 -0.003 0.000 0.268 66 S C 0.860 175.473 174.600 0.022 0.000 1.156 66 S CA -0.446 57.789 58.200 0.060 0.000 0.817 66 S CB 0.763 64.002 63.200 0.066 0.000 1.122 66 S HN 0.011 nan 8.310 nan 0.000 0.466 67 G N 0.390 109.194 108.800 0.005 0.000 2.448 67 G HA2 -0.065 3.893 3.960 -0.003 0.000 0.218 67 G HA3 -0.065 3.893 3.960 -0.003 0.000 0.218 67 G C 1.130 176.028 174.900 -0.003 0.000 1.135 67 G CA 0.847 45.933 45.100 -0.023 0.000 0.784 67 G HN 0.714 nan 8.290 nan 0.000 0.543 68 M N 0.498 120.110 119.600 0.020 0.000 2.099 68 M HA -0.043 4.436 4.480 -0.003 0.000 0.262 68 M C 1.857 178.164 176.300 0.012 0.000 1.067 68 M CA 1.780 57.094 55.300 0.022 0.000 1.124 68 M CB -0.068 32.553 32.600 0.034 0.000 1.353 68 M HN 0.023 nan 8.290 nan 0.000 0.410 69 D N 0.659 121.070 120.400 0.017 0.000 2.178 69 D HA -0.087 4.551 4.640 -0.003 0.000 0.201 69 D C 1.945 178.252 176.300 0.012 0.000 0.980 69 D CA 1.482 55.490 54.000 0.013 0.000 0.842 69 D CB -0.299 40.512 40.800 0.018 0.000 0.948 69 D HN 0.502 nan 8.370 nan 0.000 0.472 70 A N 0.784 123.614 122.820 0.016 0.000 1.865 70 A HA -0.155 4.163 4.320 -0.003 0.000 0.217 70 A C 2.388 179.971 177.584 -0.000 0.000 1.191 70 A CA 1.034 53.084 52.037 0.021 0.000 0.623 70 A CB -0.877 18.139 19.000 0.027 0.000 0.826 70 A HN 0.197 nan 8.150 nan 0.000 0.444 71 L N -0.941 120.271 121.223 -0.018 0.000 1.970 71 L HA -0.284 4.055 4.340 -0.003 0.000 0.212 71 L C 2.969 179.823 176.870 -0.026 0.000 1.071 71 L CA 2.056 56.876 54.840 -0.033 0.000 0.751 71 L CB -0.666 41.370 42.059 -0.038 0.000 0.889 71 L HN 0.587 nan 8.230 nan 0.000 0.432 72 Q N 0.216 120.007 119.800 -0.015 0.000 2.014 72 Q HA -0.261 4.077 4.340 -0.003 0.000 0.207 72 Q C 2.391 178.380 176.000 -0.019 0.000 0.993 72 Q CA 1.962 57.757 55.803 -0.014 0.000 0.850 72 Q CB -0.198 28.536 28.738 -0.006 0.000 0.916 72 Q HN 0.485 nan 8.270 nan 0.000 0.417 73 L N 0.053 121.269 121.223 -0.012 0.000 2.043 73 L HA -0.242 4.096 4.340 -0.003 0.000 0.212 73 L C 2.585 179.443 176.870 -0.021 0.000 1.075 73 L CA 1.389 56.222 54.840 -0.012 0.000 0.752 73 L CB -0.971 41.090 42.059 0.002 0.000 0.891 73 L HN 0.351 nan 8.230 nan 0.000 0.432 74 A N 0.164 122.971 122.820 -0.022 0.000 1.902 74 A HA -0.166 4.153 4.320 -0.003 0.000 0.217 74 A C 2.269 179.809 177.584 -0.072 0.000 1.181 74 A CA 1.320 53.334 52.037 -0.038 0.000 0.623 74 A CB -0.576 18.404 19.000 -0.034 0.000 0.818 74 A HN 0.347 nan 8.150 nan 0.000 0.443 75 L N -1.058 120.125 121.223 -0.067 0.000 1.994 75 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 75 L C 2.761 179.584 176.870 -0.079 0.000 1.071 75 L CA 1.896 56.687 54.840 -0.081 0.000 0.745 75 L CB -0.524 41.500 42.059 -0.058 0.000 0.892 75 L HN 0.459 nan 8.230 nan 0.000 0.431 76 R N 0.924 121.392 120.500 -0.052 0.000 2.127 76 R HA -0.135 4.204 4.340 -0.003 0.000 0.238 76 R C 2.021 178.292 176.300 -0.048 0.000 1.134 76 R CA 1.675 57.751 56.100 -0.041 0.000 0.975 76 R CB -0.937 29.348 30.300 -0.026 0.000 0.865 76 R HN 0.317 nan 8.270 nan 0.000 0.447 77 G N -0.289 108.477 108.800 -0.057 0.000 2.534 77 G HA2 -0.065 3.893 3.960 -0.003 0.000 0.217 77 G HA3 -0.065 3.893 3.960 -0.003 0.000 0.217 77 G C 1.082 175.926 174.900 -0.094 0.000 1.128 77 G CA 0.439 45.504 45.100 -0.058 0.000 0.784 77 G HN 0.346 nan 8.290 nan 0.000 0.542 78 L N 0.197 121.329 121.223 -0.153 0.000 2.700 78 L HA 0.306 4.644 4.340 -0.003 0.000 0.234 78 L C 1.849 178.616 176.870 -0.172 0.000 1.156 78 L CA 0.300 54.975 54.840 -0.275 0.000 0.946 78 L CB 0.278 41.983 42.059 -0.590 0.000 1.216 78 L HN 0.293 nan 8.230 nan 0.000 0.493 79 G N 0.862 109.610 108.800 -0.086 0.000 2.162 79 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.260 79 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.260 79 G C 0.196 175.080 174.900 -0.027 0.000 0.976 79 G CA -0.119 44.959 45.100 -0.037 0.000 0.655 79 G HN 0.245 nan 8.290 nan 0.000 0.533 80 I N 1.253 121.795 120.570 -0.046 0.000 2.648 80 I HA 0.510 4.678 4.170 -0.003 0.000 0.284 80 I C 1.253 177.357 176.117 -0.021 0.000 1.153 80 I CA 2.035 63.318 61.300 -0.027 0.000 1.426 80 I CB 1.122 39.099 38.000 -0.040 0.000 1.381 80 I HN 0.425 nan 8.210 nan 0.000 0.571 81 G N 5.773 114.566 108.800 -0.012 0.000 2.588 81 G HA2 0.417 4.375 3.960 -0.003 0.000 0.281 81 G HA3 0.417 4.375 3.960 -0.003 0.000 0.281 81 G C -3.087 171.809 174.900 -0.007 0.000 1.223 81 G CA -0.661 44.433 45.100 -0.009 0.000 0.871 81 G HN 0.276 nan 8.290 nan 0.000 0.492 82 P HA 0.279 nan 4.420 nan 0.000 0.266 82 P C 1.002 178.300 177.300 -0.004 0.000 1.195 82 P CA 1.884 64.983 63.100 -0.003 0.000 0.768 82 P CB 0.868 32.568 31.700 -0.001 0.000 0.838 83 G N 1.790 110.587 108.800 -0.005 0.000 2.304 83 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.252 83 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.252 83 G C -0.070 174.823 174.900 -0.011 0.000 1.014 83 G CA -0.006 45.090 45.100 -0.007 0.000 0.619 83 G HN 0.532 nan 8.290 nan 0.000 0.525 84 D N 1.004 121.397 120.400 -0.012 0.000 2.283 84 D HA 0.597 5.235 4.640 -0.003 0.000 0.248 84 D C 0.348 176.630 176.300 -0.031 0.000 1.072 84 D CA -0.001 53.989 54.000 -0.017 0.000 0.929 84 D CB 1.226 42.019 40.800 -0.010 0.000 1.182 84 D HN 0.479 nan 8.370 nan 0.000 0.433 85 E N -0.089 120.085 120.200 -0.043 0.000 2.212 85 E HA 0.536 4.885 4.350 -0.003 0.000 0.268 85 E C -1.158 175.390 176.600 -0.086 0.000 0.902 85 E CA -0.849 55.509 56.400 -0.070 0.000 0.779 85 E CB 2.174 31.828 29.700 -0.077 0.000 1.172 85 E HN 0.030 nan 8.360 nan 0.000 0.409 86 V N 4.129 123.969 119.914 -0.123 0.000 2.531 86 V HA 0.356 4.474 4.120 -0.003 0.000 0.301 86 V C -0.277 175.693 176.094 -0.207 0.000 1.034 86 V CA -0.717 61.498 62.300 -0.140 0.000 0.865 86 V CB 1.594 33.340 31.823 -0.129 0.000 0.995 86 V HN 0.635 nan 8.190 nan 0.000 0.424 87 I N 5.617 126.072 120.570 -0.193 0.000 2.396 87 I HA 0.345 4.513 4.170 -0.003 0.000 0.289 87 I C 0.078 176.031 176.117 -0.273 0.000 1.056 87 I CA 0.066 61.225 61.300 -0.236 0.000 1.365 87 I CB 1.212 39.093 38.000 -0.199 0.000 1.407 87 I HN 0.574 nan 8.210 nan 0.000 0.509 88 V N 5.183 124.867 119.914 -0.383 0.000 2.960 88 V HA 0.721 4.839 4.120 -0.003 0.000 0.315 88 V C -2.766 173.128 176.094 -0.334 0.000 1.087 88 V CA -2.671 59.379 62.300 -0.415 0.000 0.982 88 V CB 1.584 32.970 31.823 -0.728 0.000 1.039 88 V HN 0.401 nan 8.190 nan 0.000 0.437 89 P HA 0.283 nan 4.420 nan 0.000 0.275 89 P C 0.773 178.116 177.300 0.071 0.000 1.228 89 P CA 0.033 63.081 63.100 -0.086 0.000 0.786 89 P CB 1.263 32.916 31.700 -0.078 0.000 0.927 90 S N 1.062 116.810 115.700 0.079 0.000 2.387 90 S HA -0.129 4.339 4.470 -0.003 0.000 0.226 90 S C 0.711 175.468 174.600 0.263 0.000 1.026 90 S CA 0.903 59.238 58.200 0.225 0.000 0.972 90 S CB -0.935 62.316 63.200 0.086 0.000 0.814 90 S HN 0.607 nan 8.310 nan 0.000 0.477 91 H N 0.917 119.997 119.070 0.017 0.000 2.623 91 H HA 0.667 5.221 4.556 -0.003 0.000 0.299 91 H C -0.266 175.011 175.328 -0.086 0.000 1.052 91 H CA 0.562 56.563 56.048 -0.078 0.000 1.231 91 H CB 0.727 30.285 29.762 -0.340 0.000 1.389 91 H HN 0.295 nan 8.280 nan 0.000 0.469 92 T N 3.220 117.578 114.554 -0.326 0.000 2.636 92 T HA 0.091 4.439 4.350 -0.003 0.000 0.298 92 T C -1.921 172.676 174.700 -0.171 0.000 1.849 92 T CA -0.777 61.180 62.100 -0.238 0.000 0.963 92 T CB -0.286 68.530 68.868 -0.088 0.000 1.907 92 T HN 0.370 nan 8.240 nan 0.000 0.496 93 Y N 2.105 122.229 120.300 -0.292 0.000 2.346 93 Y HA 0.462 5.010 4.550 -0.003 0.000 0.330 93 Y C 1.652 177.312 175.900 -0.401 0.000 1.178 93 Y CA -0.490 57.267 58.100 -0.573 0.000 1.331 93 Y CB 0.396 38.587 38.460 -0.448 0.000 1.253 93 Y HN 0.683 nan 8.280 nan 0.000 0.529 94 I N 4.310 124.143 120.570 -1.228 0.000 2.300 94 I HA -0.366 3.803 4.170 -0.003 0.000 0.252 94 I C 2.004 177.774 176.117 -0.579 0.000 1.119 94 I CA 1.887 62.644 61.300 -0.905 0.000 1.384 94 I CB -0.258 37.274 38.000 -0.780 0.000 1.062 94 I HN 0.909 nan 8.210 nan 0.000 0.426 95 A N -0.228 122.179 122.820 -0.688 0.000 1.986 95 A HA -0.260 4.058 4.320 -0.003 0.000 0.220 95 A C 2.362 179.926 177.584 -0.033 0.000 1.171 95 A CA 2.297 54.228 52.037 -0.176 0.000 0.640 95 A CB -0.847 18.220 19.000 0.111 0.000 0.811 95 A HN 0.544 nan 8.150 nan 0.000 0.451 96 S N -1.175 114.520 115.700 -0.009 0.000 2.359 96 S HA -0.206 4.263 4.470 -0.003 0.000 0.224 96 S C 1.556 176.239 174.600 0.137 0.000 1.035 96 S CA 1.601 59.839 58.200 0.064 0.000 1.018 96 S CB -0.484 62.770 63.200 0.090 0.000 0.876 96 S HN 0.845 nan 8.310 nan 0.000 0.448 97 W N 1.645 122.828 121.300 -0.195 0.000 2.436 97 W HA 0.254 4.913 4.660 -0.003 0.000 0.284 97 W C 1.922 178.417 176.519 -0.040 0.000 1.225 97 W CA -0.351 56.873 57.345 -0.201 0.000 1.271 97 W CB -1.252 27.928 29.460 -0.467 0.000 1.114 97 W HN 0.223 nan 8.180 nan 0.000 0.559 98 L N 0.305 121.671 121.223 0.237 0.000 2.083 98 L HA -0.187 4.151 4.340 -0.003 0.000 0.209 98 L C 2.587 179.518 176.870 0.101 0.000 1.083 98 L CA 1.439 56.388 54.840 0.183 0.000 0.752 98 L CB -1.258 40.841 42.059 0.066 0.000 0.899 98 L HN -0.036 nan 8.230 nan 0.000 0.433 99 A N -0.442 122.415 122.820 0.062 0.000 1.933 99 A HA -0.117 4.202 4.320 -0.003 0.000 0.218 99 A C 2.342 179.939 177.584 0.020 0.000 1.175 99 A CA 1.593 53.645 52.037 0.027 0.000 0.628 99 A CB -0.635 18.368 19.000 0.005 0.000 0.814 99 A HN 0.191 nan 8.150 nan 0.000 0.444 100 V N -0.524 119.406 119.914 0.026 0.000 2.283 100 V HA -0.188 3.930 4.120 -0.003 0.000 0.243 100 V C 2.770 178.885 176.094 0.034 0.000 1.039 100 V CA 2.246 64.546 62.300 0.001 0.000 1.016 100 V CB -0.864 30.931 31.823 -0.047 0.000 0.650 100 V HN 0.543 nan 8.190 nan 0.000 0.449 101 S N 0.389 116.148 115.700 0.099 0.000 2.387 101 S HA -0.246 4.223 4.470 -0.003 0.000 0.230 101 S C 2.152 176.787 174.600 0.058 0.000 1.035 101 S CA 1.524 59.795 58.200 0.119 0.000 1.014 101 S CB -0.578 62.758 63.200 0.227 0.000 0.836 101 S HN 0.657 nan 8.310 nan 0.000 0.466 102 A N 1.153 124.001 122.820 0.047 0.000 2.076 102 A HA -0.125 4.193 4.320 -0.003 0.000 0.220 102 A C 2.316 179.905 177.584 0.009 0.000 1.160 102 A CA 1.989 54.038 52.037 0.020 0.000 0.653 102 A CB -1.008 18.000 19.000 0.015 0.000 0.801 102 A HN 0.671 nan 8.150 nan 0.000 0.455 103 T N -5.240 109.318 114.554 0.007 0.000 3.054 103 T HA 0.395 4.743 4.350 -0.003 0.000 0.259 103 T C 1.474 176.174 174.700 0.000 0.000 1.092 103 T CA 1.218 63.317 62.100 -0.002 0.000 1.121 103 T CB 0.225 69.087 68.868 -0.011 0.000 0.912 103 T HN 1.588 nan 8.240 nan 0.000 0.489 104 G N 0.984 109.788 108.800 0.006 0.000 2.211 104 G HA2 0.082 4.040 3.960 -0.003 0.000 0.201 104 G HA3 0.082 4.040 3.960 -0.003 0.000 0.201 104 G C 0.298 175.200 174.900 0.005 0.000 0.997 104 G CA -0.125 44.979 45.100 0.006 0.000 0.652 104 G HN 1.040 nan 8.290 nan 0.000 0.500 105 A N -0.010 122.810 122.820 -0.001 0.000 2.313 105 A HA 0.738 5.056 4.320 -0.003 0.000 0.261 105 A C 0.485 178.064 177.584 -0.008 0.000 1.090 105 A CA 0.987 53.016 52.037 -0.012 0.000 0.807 105 A CB 0.534 19.519 19.000 -0.025 0.000 1.055 105 A HN 0.688 nan 8.150 nan 0.000 0.492 106 T N 3.310 117.846 114.554 -0.029 0.000 2.758 106 T HA 0.554 4.902 4.350 -0.003 0.000 0.285 106 T C -2.727 171.908 174.700 -0.110 0.000 0.981 106 T CA -0.899 61.179 62.100 -0.036 0.000 0.965 106 T CB 1.280 70.128 68.868 -0.032 0.000 0.927 106 T HN 0.510 nan 8.240 nan 0.000 0.448 107 P HA 0.345 nan 4.420 nan 0.000 0.282 107 P C -1.004 176.004 177.300 -0.488 0.000 1.262 107 P CA -0.444 62.434 63.100 -0.370 0.000 0.773 107 P CB 0.777 32.183 31.700 -0.489 0.000 0.879 108 V N 6.247 125.873 119.914 -0.479 0.000 2.350 108 V HA 0.306 4.424 4.120 -0.003 0.000 0.285 108 V C -2.093 173.695 176.094 -0.510 0.000 1.014 108 V CA -2.198 59.851 62.300 -0.417 0.000 0.831 108 V CB 1.542 33.211 31.823 -0.257 0.000 1.000 108 V HN 0.501 nan 8.190 nan 0.000 0.433 109 P HA 0.283 nan 4.420 nan 0.000 0.276 109 P C -0.771 176.375 177.300 -0.257 0.000 1.235 109 P CA -0.030 62.781 63.100 -0.482 0.000 0.772 109 P CB 1.661 33.149 31.700 -0.353 0.000 0.871 110 V N 3.905 123.695 119.914 -0.207 0.000 2.531 110 V HA 0.178 4.296 4.120 -0.003 0.000 0.301 110 V C 0.572 176.600 176.094 -0.110 0.000 1.034 110 V CA -0.771 61.438 62.300 -0.152 0.000 0.865 110 V CB 1.844 33.570 31.823 -0.162 0.000 0.995 110 V HN 0.505 nan 8.190 nan 0.000 0.424 111 E N 5.834 125.983 120.200 -0.084 0.000 2.438 111 E HA 0.148 4.496 4.350 -0.003 0.000 0.261 111 E C -2.260 174.295 176.600 -0.074 0.000 1.103 111 E CA -0.946 55.425 56.400 -0.049 0.000 0.959 111 E CB 0.638 30.324 29.700 -0.024 0.000 0.958 111 E HN 0.411 nan 8.360 nan 0.000 0.447 112 P HA 0.156 nan 4.420 nan 0.000 0.301 112 P C -0.151 177.135 177.300 -0.024 0.000 1.309 112 P CA -0.488 62.581 63.100 -0.052 0.000 0.782 112 P CB 0.575 32.268 31.700 -0.012 0.000 1.282 113 H N -0.222 118.928 119.070 0.133 0.000 2.822 113 H HA -0.022 4.532 4.556 -0.003 0.000 0.373 113 H C 1.345 176.790 175.328 0.195 0.000 1.223 113 H CA 0.625 56.763 56.048 0.149 0.000 1.436 113 H CB 0.618 30.491 29.762 0.185 0.000 1.439 113 H HN 0.605 nan 8.280 nan 0.000 0.618 114 E N 0.688 121.054 120.200 0.278 0.000 2.152 114 E HA -0.154 4.194 4.350 -0.003 0.000 0.192 114 E C -0.095 176.602 176.600 0.160 0.000 0.983 114 E CA 1.171 57.682 56.400 0.185 0.000 0.818 114 E CB 0.297 30.059 29.700 0.104 0.000 0.758 114 E HN 0.516 nan 8.360 nan 0.000 0.467 115 D N -1.097 119.426 120.400 0.204 0.000 2.469 115 D HA 0.107 4.745 4.640 -0.003 0.000 0.213 115 D C -0.586 175.878 176.300 0.273 0.000 1.135 115 D CA 0.059 54.149 54.000 0.151 0.000 0.834 115 D CB 0.485 41.340 40.800 0.092 0.000 1.009 115 D HN 0.123 nan 8.370 nan 0.000 0.507 116 H N 0.554 119.781 119.070 0.260 0.000 2.600 116 H HA 0.211 4.765 4.556 -0.003 0.000 0.357 116 H C -2.206 173.286 175.328 0.273 0.000 1.106 116 H CA -1.978 54.189 56.048 0.199 0.000 1.193 116 H CB 2.926 32.726 29.762 0.064 0.000 1.594 116 H HN -0.240 nan 8.280 nan 0.000 0.526 117 P HA -0.012 nan 4.420 nan 0.000 0.263 117 P C -0.166 177.032 177.300 -0.169 0.000 1.386 117 P CA 0.163 63.132 63.100 -0.217 0.000 0.797 117 P CB -0.394 31.097 31.700 -0.348 0.000 1.381 118 T N -3.251 111.344 114.554 0.068 0.000 2.924 118 T HA 0.440 4.788 4.350 -0.003 0.000 0.291 118 T C -0.182 174.562 174.700 0.073 0.000 1.045 118 T CA -1.393 60.777 62.100 0.116 0.000 1.015 118 T CB 1.131 70.184 68.868 0.309 0.000 1.103 118 T HN -0.134 nan 8.240 nan 0.000 0.496 119 L N 2.345 123.542 121.223 -0.042 0.000 2.640 119 L HA 0.135 4.473 4.340 -0.003 0.000 0.280 119 L C 0.275 176.993 176.870 -0.255 0.000 1.229 119 L CA 0.560 55.322 54.840 -0.129 0.000 0.919 119 L CB -0.225 41.755 42.059 -0.131 0.000 1.168 119 L HN 0.762 nan 8.230 nan 0.000 0.496 120 D N 7.786 127.971 120.400 -0.358 0.000 2.374 120 D HA 0.137 4.775 4.640 -0.003 0.000 0.240 120 D C -1.666 174.480 176.300 -0.257 0.000 1.229 120 D CA -1.892 51.788 54.000 -0.533 0.000 0.895 120 D CB 1.289 41.854 40.800 -0.391 0.000 1.046 120 D HN 0.385 nan 8.370 nan 0.000 0.498 121 P HA -0.187 nan 4.420 nan 0.000 0.216 121 P C 1.738 178.997 177.300 -0.067 0.000 1.154 121 P CA 0.608 63.663 63.100 -0.075 0.000 0.865 121 P CB 0.334 32.033 31.700 -0.002 0.000 0.789 122 L N -1.637 119.555 121.223 -0.051 0.000 2.127 122 L HA -0.145 4.193 4.340 -0.003 0.000 0.211 122 L C 2.378 179.214 176.870 -0.056 0.000 1.089 122 L CA 1.645 56.465 54.840 -0.034 0.000 0.757 122 L CB -1.045 41.010 42.059 -0.007 0.000 0.899 122 L HN -0.077 nan 8.230 nan 0.000 0.434 123 L N -2.842 118.331 121.223 -0.083 0.000 2.477 123 L HA -0.005 4.334 4.340 -0.003 0.000 0.220 123 L C 2.138 178.945 176.870 -0.106 0.000 1.106 123 L CA -0.231 54.557 54.840 -0.086 0.000 0.851 123 L CB -0.372 41.633 42.059 -0.090 0.000 0.994 123 L HN -0.013 nan 8.230 nan 0.000 0.462 124 V N 0.116 119.958 119.914 -0.120 0.000 2.223 124 V HA -0.283 3.835 4.120 -0.003 0.000 0.244 124 V C 2.528 178.524 176.094 -0.163 0.000 1.045 124 V CA 1.971 64.184 62.300 -0.144 0.000 1.000 124 V CB -0.449 31.287 31.823 -0.145 0.000 0.635 124 V HN 0.475 nan 8.190 nan 0.000 0.445 125 E N 0.367 120.466 120.200 -0.168 0.000 2.208 125 E HA -0.301 4.047 4.350 -0.003 0.000 0.202 125 E C 2.060 178.565 176.600 -0.159 0.000 1.014 125 E CA 1.605 57.875 56.400 -0.216 0.000 0.819 125 E CB -0.051 29.576 29.700 -0.122 0.000 0.735 125 E HN 0.607 nan 8.360 nan 0.000 0.469 126 K N -1.010 119.326 120.400 -0.107 0.000 2.432 126 K HA 0.006 4.325 4.320 -0.003 0.000 0.196 126 K C 1.577 178.125 176.600 -0.087 0.000 1.038 126 K CA 0.781 57.021 56.287 -0.077 0.000 0.986 126 K CB 0.300 32.766 32.500 -0.058 0.000 0.782 126 K HN 0.036 nan 8.250 nan 0.000 0.485 127 A N 1.202 123.954 122.820 -0.114 0.000 2.348 127 A HA 0.218 4.537 4.320 -0.003 0.000 0.224 127 A C 0.800 178.312 177.584 -0.120 0.000 1.227 127 A CA -0.401 51.568 52.037 -0.114 0.000 0.885 127 A CB -0.028 18.894 19.000 -0.130 0.000 0.933 127 A HN 0.081 nan 8.150 nan 0.000 0.506 128 I N 2.008 122.495 120.570 -0.139 0.000 2.648 128 I HA 0.129 4.297 4.170 -0.003 0.000 0.284 128 I C 1.140 177.211 176.117 -0.078 0.000 1.153 128 I CA 0.446 61.664 61.300 -0.136 0.000 1.426 128 I CB 1.130 39.001 38.000 -0.215 0.000 1.381 128 I HN 0.418 nan 8.210 nan 0.000 0.571 129 T N 2.902 117.419 114.554 -0.062 0.000 2.724 129 T HA 0.492 4.841 4.350 -0.003 0.000 0.274 129 T C -2.212 172.475 174.700 -0.022 0.000 0.984 129 T CA -1.436 60.642 62.100 -0.038 0.000 1.024 129 T CB 1.639 70.482 68.868 -0.043 0.000 1.320 129 T HN 0.260 nan 8.240 nan 0.000 0.555 130 P HA 0.219 nan 4.420 nan 0.000 0.227 130 P C 1.054 178.347 177.300 -0.012 0.000 1.161 130 P CA 0.487 63.583 63.100 -0.007 0.000 0.788 130 P CB 0.040 31.736 31.700 -0.006 0.000 0.822 131 R N -0.741 119.747 120.500 -0.020 0.000 2.299 131 R HA 0.108 4.446 4.340 -0.003 0.000 0.197 131 R C 0.347 176.631 176.300 -0.028 0.000 0.971 131 R CA 0.356 56.443 56.100 -0.022 0.000 1.030 131 R CB -0.727 29.558 30.300 -0.025 0.000 0.932 131 R HN 0.117 nan 8.270 nan 0.000 0.477 132 T N 1.305 115.838 114.554 -0.035 0.000 2.853 132 T HA 0.119 4.467 4.350 -0.003 0.000 0.298 132 T C 1.024 175.710 174.700 -0.025 0.000 0.978 132 T CA 0.013 62.086 62.100 -0.045 0.000 1.152 132 T CB 1.100 69.928 68.868 -0.067 0.000 0.914 132 T HN 0.126 nan 8.240 nan 0.000 0.539 133 R N 0.925 121.415 120.500 -0.016 0.000 2.435 133 R HA 0.524 4.862 4.340 -0.003 0.000 0.221 133 R C 0.413 176.747 176.300 0.056 0.000 0.885 133 R CA 0.089 56.205 56.100 0.027 0.000 1.018 133 R CB 0.553 30.883 30.300 0.050 0.000 1.259 133 R HN 0.680 nan 8.270 nan 0.000 0.597 134 A N 0.630 123.455 122.820 0.009 0.000 2.564 134 A HA 0.694 5.012 4.320 -0.003 0.000 0.291 134 A C -1.640 175.913 177.584 -0.052 0.000 1.102 134 A CA -0.648 51.399 52.037 0.017 0.000 0.660 134 A CB 0.966 20.005 19.000 0.064 0.000 1.283 134 A HN 0.035 nan 8.150 nan 0.000 0.430 135 L N 0.267 121.457 121.223 -0.055 0.000 2.346 135 L HA 0.623 4.961 4.340 -0.003 0.000 0.276 135 L C -0.846 175.960 176.870 -0.108 0.000 1.006 135 L CA -0.425 54.355 54.840 -0.099 0.000 0.817 135 L CB 1.857 43.856 42.059 -0.099 0.000 1.272 135 L HN 0.622 nan 8.230 nan 0.000 0.421 136 L N 5.488 126.624 121.223 -0.145 0.000 2.445 136 L HA 0.442 4.780 4.340 -0.003 0.000 0.252 136 L C -2.314 174.441 176.870 -0.193 0.000 1.105 136 L CA -1.426 53.319 54.840 -0.159 0.000 0.943 136 L CB 1.408 43.374 42.059 -0.155 0.000 1.277 136 L HN 0.324 nan 8.230 nan 0.000 0.465 137 P HA 0.193 nan 4.420 nan 0.000 0.278 137 P C -0.957 176.092 177.300 -0.418 0.000 1.238 137 P CA -0.201 62.724 63.100 -0.292 0.000 0.794 137 P CB 2.035 33.544 31.700 -0.319 0.000 0.955 138 V N 3.881 123.560 119.914 -0.390 0.000 2.409 138 V HA 0.183 4.302 4.120 -0.003 0.000 0.291 138 V C 0.466 176.331 176.094 -0.381 0.000 1.020 138 V CA -0.572 61.499 62.300 -0.381 0.000 0.848 138 V CB 0.928 32.613 31.823 -0.231 0.000 0.990 138 V HN 0.544 nan 8.190 nan 0.000 0.430 139 H N 4.529 123.529 119.070 -0.116 0.000 2.799 139 H HA 0.252 4.806 4.556 -0.003 0.000 0.225 139 H C 0.096 175.369 175.328 -0.092 0.000 1.904 139 H CA -0.407 55.595 56.048 -0.076 0.000 1.344 139 H CB 0.410 30.129 29.762 -0.071 0.000 1.744 139 H HN 0.425 nan 8.280 nan 0.000 0.542 140 L N 1.775 122.933 121.223 -0.109 0.000 2.525 140 L HA -0.140 4.198 4.340 -0.003 0.000 0.278 140 L C 0.283 177.079 176.870 -0.124 0.000 1.218 140 L CA 0.502 55.182 54.840 -0.267 0.000 0.878 140 L CB -0.042 41.645 42.059 -0.621 0.000 1.127 140 L HN 0.479 nan 8.230 nan 0.000 0.492 141 Y N 1.881 122.251 120.300 0.116 0.000 4.893 141 Y HA -0.244 4.305 4.550 -0.002 0.000 0.257 141 Y C 1.426 177.393 175.900 0.112 0.000 0.958 141 Y CA 1.148 59.347 58.100 0.166 0.000 1.897 141 Y CB -2.174 36.387 38.460 0.168 0.000 1.352 141 Y HN 0.916 nan 8.280 nan 0.000 0.499 142 G N -1.046 107.844 108.800 0.150 0.000 2.148 142 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.157 142 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.157 142 G C -0.413 174.315 174.900 -0.286 0.000 1.012 142 G CA -0.118 44.968 45.100 -0.024 0.000 0.677 142 G HN 0.640 nan 8.290 nan 0.000 0.506 143 H N 1.012 120.044 119.070 -0.063 0.000 2.595 143 H HA 0.325 4.879 4.556 -0.003 0.000 0.313 143 H C -2.489 172.904 175.328 0.108 0.000 1.023 143 H CA -1.580 54.433 56.048 -0.059 0.000 1.218 143 H CB 1.888 31.542 29.762 -0.180 0.000 1.403 143 H HN 0.115 nan 8.280 nan 0.000 0.477 144 P HA -0.014 nan 4.420 nan 0.000 0.264 144 P C 0.033 177.598 177.300 0.442 0.000 1.183 144 P CA 0.020 63.235 63.100 0.192 0.000 0.763 144 P CB 0.692 32.423 31.700 0.051 0.000 0.807 145 A N 2.488 125.678 122.820 0.618 0.000 2.267 145 A HA 0.160 4.478 4.320 -0.003 0.000 0.271 145 A C 0.419 178.116 177.584 0.189 0.000 1.131 145 A CA -0.186 52.046 52.037 0.326 0.000 0.818 145 A CB -0.232 18.834 19.000 0.110 0.000 1.118 145 A HN 0.458 nan 8.150 nan 0.000 0.501 146 D N 0.848 121.344 120.400 0.160 0.000 2.498 146 D HA 0.159 4.798 4.640 -0.003 0.000 0.229 146 D C 1.201 177.458 176.300 -0.072 0.000 1.188 146 D CA -0.121 53.967 54.000 0.147 0.000 1.028 146 D CB -0.112 40.806 40.800 0.196 0.000 1.087 146 D HN 0.288 nan 8.370 nan 0.000 0.510 147 M N 1.268 120.533 119.600 -0.559 0.000 2.065 147 M HA -0.146 4.332 4.480 -0.003 0.000 0.259 147 M C 1.366 177.546 176.300 -0.200 0.000 1.069 147 M CA 1.312 56.279 55.300 -0.555 0.000 1.110 147 M CB -0.767 31.306 32.600 -0.878 0.000 1.328 147 M HN 0.256 nan 8.290 nan 0.000 0.405 148 D N 0.633 121.040 120.400 0.011 0.000 2.127 148 D HA -0.137 4.502 4.640 -0.003 0.000 0.190 148 D C 2.038 178.375 176.300 0.063 0.000 1.000 148 D CA 2.157 56.232 54.000 0.125 0.000 0.839 148 D CB -0.318 40.619 40.800 0.229 0.000 0.955 148 D HN 0.363 nan 8.370 nan 0.000 0.446 149 A N 0.304 123.170 122.820 0.076 0.000 1.892 149 A HA -0.189 4.129 4.320 -0.003 0.000 0.218 149 A C 2.445 180.040 177.584 0.017 0.000 1.188 149 A CA 1.426 53.493 52.037 0.051 0.000 0.631 149 A CB -0.929 18.111 19.000 0.066 0.000 0.822 149 A HN 0.266 nan 8.150 nan 0.000 0.447 150 L N -1.000 120.218 121.223 -0.009 0.000 2.017 150 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 150 L C 2.892 179.746 176.870 -0.026 0.000 1.073 150 L CA 1.710 56.529 54.840 -0.034 0.000 0.745 150 L CB -0.577 41.445 42.059 -0.063 0.000 0.894 150 L HN 0.381 nan 8.230 nan 0.000 0.432 151 R N 0.129 120.613 120.500 -0.026 0.000 2.081 151 R HA -0.226 4.112 4.340 -0.003 0.000 0.235 151 R C 2.152 178.455 176.300 0.006 0.000 1.131 151 R CA 1.673 57.766 56.100 -0.013 0.000 0.960 151 R CB -0.546 29.748 30.300 -0.011 0.000 0.856 151 R HN 0.470 nan 8.270 nan 0.000 0.436 152 E N 1.041 121.251 120.200 0.017 0.000 2.058 152 E HA -0.217 4.132 4.350 -0.003 0.000 0.194 152 E C 1.879 178.508 176.600 0.049 0.000 0.997 152 E CA 1.002 57.418 56.400 0.028 0.000 0.801 152 E CB 0.066 29.785 29.700 0.032 0.000 0.746 152 E HN 0.104 nan 8.360 nan 0.000 0.450 153 L N 0.971 122.225 121.223 0.051 0.000 2.017 153 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 153 L C 2.614 179.567 176.870 0.139 0.000 1.073 153 L CA 2.062 56.960 54.840 0.097 0.000 0.745 153 L CB -1.671 40.385 42.059 -0.005 0.000 0.894 153 L HN 0.316 nan 8.230 nan 0.000 0.432 154 A N -0.346 122.499 122.820 0.041 0.000 1.883 154 A HA -0.230 4.088 4.320 -0.003 0.000 0.217 154 A C 1.936 179.533 177.584 0.023 0.000 1.186 154 A CA 1.930 53.979 52.037 0.020 0.000 0.624 154 A CB -0.600 18.390 19.000 -0.018 0.000 0.822 154 A HN 0.477 nan 8.150 nan 0.000 0.444 155 D N -0.450 119.958 120.400 0.012 0.000 2.084 155 D HA -0.158 4.481 4.640 -0.003 0.000 0.194 155 D C 2.055 178.345 176.300 -0.017 0.000 0.990 155 D CA 1.372 55.365 54.000 -0.012 0.000 0.826 155 D CB -0.515 40.278 40.800 -0.012 0.000 0.971 155 D HN 0.416 nan 8.370 nan 0.000 0.453 156 R N -0.306 120.192 120.500 -0.004 0.000 2.154 156 R HA -0.120 4.218 4.340 -0.003 0.000 0.248 156 R C 1.583 177.730 176.300 -0.255 0.000 1.155 156 R CA 1.161 57.192 56.100 -0.115 0.000 0.979 156 R CB -0.101 30.129 30.300 -0.117 0.000 0.869 156 R HN 0.500 nan 8.270 nan 0.000 0.452 157 H N -1.895 117.145 119.070 -0.050 0.000 2.672 157 H HA 0.179 4.734 4.556 -0.003 0.000 0.277 157 H C 0.706 175.992 175.328 -0.070 0.000 1.074 157 H CA 0.373 56.389 56.048 -0.054 0.000 1.173 157 H CB 1.119 30.851 29.762 -0.052 0.000 1.558 157 H HN 0.371 nan 8.280 nan 0.000 0.539 158 G N 2.038 110.837 108.800 -0.003 0.000 2.338 158 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.296 158 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.296 158 G C -0.122 174.712 174.900 -0.110 0.000 1.040 158 G CA 0.209 45.267 45.100 -0.070 0.000 1.004 158 G HN 0.271 nan 8.290 nan 0.000 0.509 159 L N -0.078 121.085 121.223 -0.100 0.000 2.330 159 L HA 0.593 4.931 4.340 -0.003 0.000 0.271 159 L C 0.668 177.435 176.870 -0.171 0.000 1.013 159 L CA -1.340 53.433 54.840 -0.113 0.000 0.816 159 L CB 1.471 43.503 42.059 -0.044 0.000 1.287 159 L HN 0.198 nan 8.230 nan 0.000 0.435 160 H N 2.059 121.113 119.070 -0.026 0.000 2.517 160 H HA 0.579 5.133 4.556 -0.003 0.000 0.346 160 H C -0.717 174.584 175.328 -0.046 0.000 1.222 160 H CA -0.309 55.721 56.048 -0.030 0.000 1.314 160 H CB 2.144 31.888 29.762 -0.030 0.000 1.609 160 H HN 0.324 nan 8.280 nan 0.000 0.571 161 I N 1.688 122.325 120.570 0.113 0.000 2.500 161 I HA 0.144 4.312 4.170 -0.003 0.000 0.286 161 I C -0.694 175.422 176.117 -0.003 0.000 1.063 161 I CA -0.666 60.645 61.300 0.017 0.000 1.062 161 I CB 2.009 39.999 38.000 -0.017 0.000 1.223 161 I HN 0.011 nan 8.210 nan 0.000 0.435 162 V N 5.608 125.498 119.914 -0.041 0.000 2.370 162 V HA 0.305 4.423 4.120 -0.003 0.000 0.283 162 V C 0.073 176.104 176.094 -0.105 0.000 1.023 162 V CA -0.542 61.720 62.300 -0.063 0.000 0.857 162 V CB 1.609 33.390 31.823 -0.070 0.000 0.985 162 V HN 0.687 nan 8.190 nan 0.000 0.443 163 E N 2.775 122.909 120.200 -0.110 0.000 2.266 163 E HA 0.271 4.620 4.350 -0.003 0.000 0.277 163 E C -0.752 175.712 176.600 -0.226 0.000 1.018 163 E CA -0.531 55.766 56.400 -0.173 0.000 0.840 163 E CB 1.316 30.984 29.700 -0.054 0.000 1.082 163 E HN 0.575 nan 8.360 nan 0.000 0.395 164 D N 2.085 122.314 120.400 -0.286 0.000 2.456 164 D HA 0.223 4.862 4.640 -0.003 0.000 0.219 164 D C -0.503 175.628 176.300 -0.281 0.000 1.126 164 D CA -0.358 53.487 54.000 -0.259 0.000 0.890 164 D CB 0.877 41.558 40.800 -0.198 0.000 1.025 164 D HN 0.469 nan 8.370 nan 0.000 0.511 165 A N 3.167 125.735 122.820 -0.420 0.000 2.460 165 A HA 0.456 4.774 4.320 -0.003 0.000 0.258 165 A C 1.793 179.062 177.584 -0.526 0.000 1.300 165 A CA 0.394 52.133 52.037 -0.497 0.000 0.913 165 A CB 0.032 18.386 19.000 -1.076 0.000 1.031 165 A HN 0.543 nan 8.150 nan 0.000 0.512 166 A N -0.016 122.597 122.820 -0.345 0.000 1.986 166 A HA -0.203 4.115 4.320 -0.003 0.000 0.220 166 A C 1.766 179.255 177.584 -0.159 0.000 1.171 166 A CA 1.638 53.544 52.037 -0.219 0.000 0.640 166 A CB -0.259 18.669 19.000 -0.119 0.000 0.811 166 A HN 0.603 nan 8.150 nan 0.000 0.451 167 Q N -1.835 117.869 119.800 -0.160 0.000 2.188 167 Q HA 0.464 4.802 4.340 -0.003 0.000 0.212 167 Q C 0.230 176.258 176.000 0.048 0.000 0.846 167 Q CA 0.360 56.063 55.803 -0.166 0.000 0.989 167 Q CB 0.606 29.297 28.738 -0.079 0.000 1.114 167 Q HN 0.546 nan 8.270 nan 0.000 0.488 168 A N 0.169 123.006 122.820 0.030 0.000 2.663 168 A HA 0.235 4.553 4.320 -0.003 0.000 0.273 168 A C -1.007 176.756 177.584 0.299 0.000 0.932 168 A CA -0.566 51.555 52.037 0.139 0.000 1.055 168 A CB -0.184 18.861 19.000 0.074 0.000 1.206 168 A HN 0.291 nan 8.150 nan 0.000 0.485 169 H N -0.353 119.001 119.070 0.473 0.000 3.004 169 H HA 0.380 4.934 4.556 -0.003 0.000 0.316 169 H C 1.548 177.138 175.328 0.436 0.000 1.014 169 H CA 1.637 58.023 56.048 0.563 0.000 1.454 169 H CB 0.569 30.606 29.762 0.458 0.000 1.472 169 H HN 0.762 nan 8.280 nan 0.000 0.571 170 G N 1.295 110.429 108.800 0.557 0.000 2.234 170 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.260 170 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.260 170 G C 0.708 175.713 174.900 0.175 0.000 0.987 170 G CA 0.039 45.380 45.100 0.402 0.000 0.625 170 G HN 0.966 nan 8.290 nan 0.000 0.532 171 A N -0.039 122.881 122.820 0.166 0.000 2.429 171 A HA 0.697 5.015 4.320 -0.003 0.000 0.242 171 A C 0.740 178.338 177.584 0.023 0.000 1.088 171 A CA 0.694 52.774 52.037 0.071 0.000 0.784 171 A CB 0.279 19.294 19.000 0.025 0.000 1.038 171 A HN 0.617 nan 8.150 nan 0.000 0.501 172 R N -0.822 119.688 120.500 0.018 0.000 2.686 172 R HA 0.458 4.796 4.340 -0.003 0.000 0.286 172 R C -1.858 174.477 176.300 0.059 0.000 0.969 172 R CA -0.444 55.667 56.100 0.018 0.000 0.898 172 R CB 1.962 32.260 30.300 -0.003 0.000 1.183 172 R HN 0.742 nan 8.270 nan 0.000 0.456 173 Y N 1.843 122.107 120.300 -0.061 0.000 2.326 173 Y HA 0.242 4.790 4.550 -0.003 0.000 0.331 173 Y C 0.049 175.930 175.900 -0.031 0.000 0.962 173 Y CA -0.518 57.554 58.100 -0.046 0.000 1.167 173 Y CB 1.034 39.456 38.460 -0.063 0.000 1.148 173 Y HN 0.672 nan 8.280 nan 0.000 0.463 174 R N 4.437 124.629 120.500 -0.513 0.000 3.516 174 R HA -0.257 4.081 4.340 -0.003 0.000 0.271 174 R C 1.049 177.277 176.300 -0.119 0.000 1.098 174 R CA 1.114 57.011 56.100 -0.339 0.000 0.732 174 R CB -1.742 28.348 30.300 -0.350 0.000 1.152 174 R HN 1.367 nan 8.270 nan 0.000 0.455 175 G N -0.639 108.110 108.800 -0.085 0.000 2.234 175 G HA2 -0.382 3.576 3.960 -0.003 0.000 0.260 175 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.260 175 G C 0.244 175.127 174.900 -0.028 0.000 0.987 175 G CA 0.681 45.754 45.100 -0.045 0.000 0.625 175 G HN 0.425 nan 8.290 nan 0.000 0.532 176 R N 0.239 120.739 120.500 0.000 0.000 2.540 176 R HA 0.604 4.942 4.340 -0.003 0.000 0.287 176 R C 0.484 176.778 176.300 -0.010 0.000 0.980 176 R CA -0.974 55.125 56.100 -0.002 0.000 0.966 176 R CB 0.669 30.986 30.300 0.028 0.000 1.106 176 R HN 0.043 nan 8.270 nan 0.000 0.480 177 R N 1.831 122.294 120.500 -0.063 0.000 2.590 177 R HA 0.108 4.446 4.340 -0.003 0.000 0.274 177 R C 0.353 176.632 176.300 -0.035 0.000 1.061 177 R CA -0.128 55.919 56.100 -0.087 0.000 1.081 177 R CB 0.336 30.521 30.300 -0.191 0.000 0.984 177 R HN 0.498 nan 8.270 nan 0.000 0.448 178 I N 1.954 122.516 120.570 -0.013 0.000 2.683 178 I HA -0.082 4.086 4.170 -0.003 0.000 0.286 178 I C 1.547 177.713 176.117 0.083 0.000 1.175 178 I CA 1.420 62.704 61.300 -0.028 0.000 1.429 178 I CB 0.332 38.266 38.000 -0.110 0.000 1.371 178 I HN 0.954 nan 8.210 nan 0.000 0.569 179 G N 4.804 113.639 108.800 0.057 0.000 2.195 179 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.224 179 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.224 179 G C 0.487 175.403 174.900 0.028 0.000 0.990 179 G CA 0.008 45.172 45.100 0.106 0.000 0.639 179 G HN 0.978 nan 8.290 nan 0.000 0.514 180 A N 0.273 123.088 122.820 -0.008 0.000 2.445 180 A HA 0.723 5.041 4.320 -0.003 0.000 0.242 180 A C 2.065 179.644 177.584 -0.009 0.000 1.075 180 A CA 1.884 53.904 52.037 -0.028 0.000 0.777 180 A CB -0.030 18.949 19.000 -0.035 0.000 1.013 180 A HN 2.403 nan 8.150 nan 0.000 0.493 181 G N 1.255 110.045 108.800 -0.017 0.000 2.629 181 G HA2 -0.330 3.629 3.960 -0.003 0.000 0.313 181 G HA3 -0.330 3.629 3.960 -0.003 0.000 0.313 181 G C 1.456 176.366 174.900 0.017 0.000 1.217 181 G CA 1.742 46.840 45.100 -0.004 0.000 0.994 181 G HN 2.298 nan 8.290 nan 0.000 0.549 182 S N 0.609 116.323 115.700 0.023 0.000 2.603 182 S HA 0.402 4.871 4.470 -0.003 0.000 0.220 182 S C 1.124 175.747 174.600 0.038 0.000 0.967 182 S CA 1.013 59.235 58.200 0.035 0.000 0.920 182 S CB -0.431 62.788 63.200 0.031 0.000 0.773 182 S HN 1.564 nan 8.310 nan 0.000 0.529 183 S N 0.989 116.708 115.700 0.031 0.000 2.593 183 S HA 0.486 4.954 4.470 -0.003 0.000 0.269 183 S C -0.238 174.389 174.600 0.046 0.000 1.334 183 S CA -0.758 57.460 58.200 0.030 0.000 1.015 183 S CB 1.292 64.503 63.200 0.019 0.000 0.912 183 S HN 0.212 nan 8.310 nan 0.000 0.541 184 V N 1.517 121.452 119.914 0.035 0.000 2.284 184 V HA 0.674 4.792 4.120 -0.003 0.000 0.274 184 V C 0.066 176.164 176.094 0.007 0.000 1.023 184 V CA -0.445 61.875 62.300 0.033 0.000 0.808 184 V CB 0.248 32.079 31.823 0.014 0.000 1.035 184 V HN 1.063 nan 8.190 nan 0.000 0.445 185 A N 3.885 126.720 122.820 0.026 0.000 2.371 185 A HA 0.963 5.281 4.320 -0.003 0.000 0.311 185 A C -0.103 177.428 177.584 -0.087 0.000 1.068 185 A CA -0.394 51.595 52.037 -0.079 0.000 0.744 185 A CB 1.681 20.599 19.000 -0.136 0.000 1.239 185 A HN 1.116 nan 8.150 nan 0.000 0.435 186 A N 1.495 124.179 122.820 -0.228 0.000 2.305 186 A HA 0.835 5.153 4.320 -0.003 0.000 0.322 186 A C -0.919 176.410 177.584 -0.425 0.000 1.187 186 A CA -0.208 51.728 52.037 -0.167 0.000 0.825 186 A CB 0.112 19.041 19.000 -0.118 0.000 1.164 186 A HN 0.690 nan 8.150 nan 0.000 0.498 187 F N 0.335 120.235 119.950 -0.083 0.000 2.611 187 F HA 0.707 5.232 4.527 -0.003 0.000 0.324 187 F C 0.670 176.253 175.800 -0.361 0.000 1.061 187 F CA -0.352 57.512 58.000 -0.226 0.000 0.954 187 F CB 2.430 41.340 39.000 -0.151 0.000 1.301 187 F HN 0.516 nan 8.300 nan 0.000 0.482 188 S N 0.239 115.883 115.700 -0.093 0.000 2.542 188 S HA 0.628 5.097 4.470 -0.003 0.000 0.293 188 S C -0.845 173.653 174.600 -0.170 0.000 1.089 188 S CA -0.391 57.716 58.200 -0.155 0.000 0.961 188 S CB 0.619 63.838 63.200 0.032 0.000 1.062 188 S HN 0.426 nan 8.310 nan 0.000 0.483 189 F N 2.449 122.512 119.950 0.188 0.000 2.735 189 F HA 0.310 4.836 4.527 -0.003 0.000 0.308 189 F C 0.210 176.034 175.800 0.039 0.000 1.112 189 F CA -1.062 56.954 58.000 0.025 0.000 1.235 189 F CB -0.617 38.309 39.000 -0.122 0.000 1.027 189 F HN 0.697 nan 8.300 nan 0.000 0.528 190 Y N 4.430 124.800 120.300 0.117 0.000 2.904 190 Y HA -0.012 4.536 4.550 -0.003 0.000 0.336 190 Y C -1.346 174.608 175.900 0.090 0.000 1.263 190 Y CA -1.658 56.495 58.100 0.089 0.000 1.547 190 Y CB 0.563 39.067 38.460 0.073 0.000 1.272 190 Y HN -0.064 nan 8.280 nan 0.000 0.596 191 P HA -0.249 nan 4.420 nan 0.000 0.222 191 P C 1.138 178.358 177.300 -0.133 0.000 1.155 191 P CA 2.805 65.694 63.100 -0.351 0.000 0.890 191 P CB -0.098 31.354 31.700 -0.413 0.000 0.790 192 G N -1.990 106.766 108.800 -0.073 0.000 2.985 192 G HA2 -0.049 3.909 3.960 -0.003 0.000 0.209 192 G HA3 -0.049 3.909 3.960 -0.003 0.000 0.209 192 G C 0.572 175.753 174.900 0.468 0.000 1.165 192 G CA -0.006 45.270 45.100 0.293 0.000 0.776 192 G HN 0.162 nan 8.290 nan 0.000 0.541 193 K N 0.460 121.111 120.400 0.419 0.000 2.120 193 K HA 0.184 4.503 4.320 -0.003 0.000 0.245 193 K C 0.934 177.728 176.600 0.324 0.000 1.024 193 K CA -0.681 55.828 56.287 0.370 0.000 0.906 193 K CB 0.441 33.120 32.500 0.298 0.000 1.051 193 K HN -0.138 nan 8.250 nan 0.000 0.491 194 N N 0.074 118.999 118.700 0.375 0.000 2.137 194 N HA -0.175 4.563 4.740 -0.003 0.000 0.190 194 N C 0.214 175.815 175.510 0.151 0.000 1.017 194 N CA 0.887 54.135 53.050 0.331 0.000 0.859 194 N CB -0.095 38.638 38.487 0.409 0.000 1.002 194 N HN 0.283 nan 8.380 nan 0.000 0.428 195 L N 0.217 121.356 121.223 -0.141 0.000 2.324 195 L HA 0.653 4.992 4.340 -0.003 0.000 0.274 195 L C -0.074 176.732 176.870 -0.107 0.000 1.012 195 L CA -0.418 54.285 54.840 -0.228 0.000 0.859 195 L CB 0.954 42.800 42.059 -0.356 0.000 1.224 195 L HN 0.024 nan 8.230 nan 0.000 0.429 196 G N 2.708 111.466 108.800 -0.070 0.000 2.694 196 G HA2 0.629 4.588 3.960 -0.003 0.000 0.290 196 G HA3 0.629 4.588 3.960 -0.003 0.000 0.290 196 G C -0.705 174.031 174.900 -0.272 0.000 1.386 196 G CA -0.144 44.916 45.100 -0.067 0.000 0.872 196 G HN 0.882 nan 8.290 nan 0.000 0.475 197 C N -2.281 116.830 119.300 -0.315 0.000 3.798 197 C HA 0.798 5.256 4.460 -0.003 0.000 0.303 197 C C 0.411 175.021 174.990 -0.633 0.000 3.510 197 C CA -0.914 57.754 59.018 -0.583 0.000 1.778 197 C CB -0.150 27.342 27.740 -0.414 0.000 3.915 197 C HN 0.521 nan 8.230 nan 0.000 0.510 198 F N 1.490 121.373 119.950 -0.113 0.000 2.923 198 F HA 0.613 5.139 4.527 -0.003 0.000 0.314 198 F C 1.043 176.784 175.800 -0.099 0.000 1.196 198 F CA 0.514 58.442 58.000 -0.120 0.000 1.320 198 F CB 0.261 39.174 39.000 -0.144 0.000 0.953 198 F HN 1.136 nan 8.300 nan 0.000 0.505 199 G N -1.029 107.778 108.800 0.011 0.000 2.340 199 G HA2 0.098 4.056 3.960 -0.003 0.000 0.299 199 G HA3 0.098 4.056 3.960 -0.003 0.000 0.299 199 G C -1.970 172.945 174.900 0.025 0.000 1.291 199 G CA -0.881 44.231 45.100 0.021 0.000 0.841 199 G HN -0.138 nan 8.290 nan 0.000 0.500 200 D N -0.236 120.207 120.400 0.071 0.000 2.329 200 D HA 0.595 5.233 4.640 -0.003 0.000 0.246 200 D C 0.493 176.866 176.300 0.122 0.000 1.111 200 D CA 1.258 55.333 54.000 0.124 0.000 0.941 200 D CB 1.597 42.477 40.800 0.133 0.000 1.169 200 D HN 0.993 nan 8.370 nan 0.000 0.441 201 G N -1.502 107.397 108.800 0.164 0.000 2.387 201 G HA2 0.542 4.501 3.960 -0.003 0.000 0.294 201 G HA3 0.542 4.501 3.960 -0.003 0.000 0.294 201 G C -0.978 174.027 174.900 0.174 0.000 1.509 201 G CA -0.149 45.079 45.100 0.213 0.000 0.806 201 G HN 0.671 nan 8.290 nan 0.000 0.546 202 G N -1.509 107.404 108.800 0.188 0.000 2.554 202 G HA2 1.052 5.010 3.960 -0.003 0.000 0.306 202 G HA3 1.052 5.010 3.960 -0.003 0.000 0.306 202 G C -1.041 173.916 174.900 0.095 0.000 1.320 202 G CA 0.496 45.531 45.100 -0.109 0.000 0.800 202 G HN 2.330 nan 8.290 nan 0.000 0.481 203 A N -1.590 121.260 122.820 0.050 0.000 2.590 203 A HA 0.687 5.005 4.320 -0.003 0.000 0.294 203 A C -1.685 176.078 177.584 0.297 0.000 1.046 203 A CA -0.333 51.859 52.037 0.259 0.000 0.684 203 A CB 1.216 20.488 19.000 0.453 0.000 1.279 203 A HN 1.679 nan 8.150 nan 0.000 0.415 204 V N 1.384 121.466 119.914 0.280 0.000 2.555 204 V HA 0.717 4.835 4.120 -0.003 0.000 0.302 204 V C 0.071 176.349 176.094 0.306 0.000 1.038 204 V CA -0.338 62.112 62.300 0.250 0.000 0.887 204 V CB 1.510 33.417 31.823 0.140 0.000 0.991 204 V HN 1.589 nan 8.190 nan 0.000 0.434 205 V N 1.745 121.855 119.914 0.326 0.000 2.628 205 V HA 1.012 5.130 4.120 -0.003 0.000 0.306 205 V C -0.500 175.705 176.094 0.184 0.000 1.045 205 V CA -0.069 62.393 62.300 0.270 0.000 0.905 205 V CB 1.812 33.787 31.823 0.254 0.000 0.997 205 V HN 0.998 nan 8.190 nan 0.000 0.436 206 T N 2.102 116.757 114.554 0.168 0.000 2.786 206 T HA 0.614 4.963 4.350 -0.003 0.000 0.316 206 T C 0.716 175.529 174.700 0.189 0.000 1.503 206 T CA 0.296 62.483 62.100 0.146 0.000 1.019 206 T CB 1.442 70.382 68.868 0.120 0.000 1.415 206 T HN 1.269 nan 8.240 nan 0.000 0.496 207 G N 0.565 109.457 108.800 0.154 0.000 2.595 207 G HA2 0.142 4.100 3.960 -0.003 0.000 0.213 207 G HA3 0.142 4.100 3.960 -0.003 0.000 0.213 207 G C 0.379 175.446 174.900 0.279 0.000 1.141 207 G CA 0.141 45.346 45.100 0.174 0.000 0.806 207 G HN 0.712 nan 8.290 nan 0.000 0.530 208 D N 1.387 121.885 120.400 0.163 0.000 2.389 208 D HA 0.127 4.765 4.640 -0.003 0.000 0.263 208 D C -1.149 175.127 176.300 -0.040 0.000 1.255 208 D CA -1.987 52.059 54.000 0.076 0.000 0.914 208 D CB 1.847 42.671 40.800 0.039 0.000 1.116 208 D HN 0.096 nan 8.370 nan 0.000 0.502 209 P HA -0.045 nan 4.420 nan 0.000 0.225 209 P C 0.855 178.014 177.300 -0.235 0.000 1.156 209 P CA 0.711 63.575 63.100 -0.393 0.000 0.787 209 P CB 0.470 32.087 31.700 -0.139 0.000 0.802 210 E N -0.365 119.770 120.200 -0.109 0.000 2.051 210 E HA -0.092 4.256 4.350 -0.003 0.000 0.189 210 E C 1.942 178.503 176.600 -0.066 0.000 0.979 210 E CA 0.637 56.996 56.400 -0.068 0.000 0.803 210 E CB -0.740 28.942 29.700 -0.029 0.000 0.761 210 E HN 0.140 nan 8.360 nan 0.000 0.451 211 L N 1.582 122.769 121.223 -0.059 0.000 1.994 211 L HA -0.126 4.212 4.340 -0.003 0.000 0.208 211 L C 2.349 179.189 176.870 -0.051 0.000 1.071 211 L CA 2.113 56.926 54.840 -0.045 0.000 0.745 211 L CB -0.790 41.251 42.059 -0.029 0.000 0.892 211 L HN 0.030 nan 8.230 nan 0.000 0.431 212 A N -0.650 122.115 122.820 -0.092 0.000 1.903 212 A HA -0.332 3.986 4.320 -0.003 0.000 0.219 212 A C 2.258 179.807 177.584 -0.059 0.000 1.191 212 A CA 2.146 54.132 52.037 -0.085 0.000 0.638 212 A CB -0.950 17.913 19.000 -0.228 0.000 0.823 212 A HN 0.585 nan 8.150 nan 0.000 0.451 213 E N -0.278 119.869 120.200 -0.089 0.000 2.038 213 E HA -0.209 4.139 4.350 -0.003 0.000 0.195 213 E C 2.163 178.750 176.600 -0.021 0.000 1.000 213 E CA 1.764 58.135 56.400 -0.050 0.000 0.803 213 E CB -0.320 29.347 29.700 -0.055 0.000 0.750 213 E HN 0.517 nan 8.360 nan 0.000 0.448 214 R N -0.421 120.065 120.500 -0.024 0.000 2.117 214 R HA -0.108 4.230 4.340 -0.003 0.000 0.243 214 R C 2.455 178.755 176.300 -0.000 0.000 1.143 214 R CA 1.544 57.638 56.100 -0.010 0.000 0.968 214 R CB -0.360 29.930 30.300 -0.017 0.000 0.863 214 R HN 0.256 nan 8.270 nan 0.000 0.444 215 L N -0.427 120.796 121.223 0.000 0.000 2.056 215 L HA -0.155 4.183 4.340 -0.003 0.000 0.207 215 L C 2.463 179.349 176.870 0.026 0.000 1.078 215 L CA 1.388 56.237 54.840 0.015 0.000 0.749 215 L CB -0.395 41.681 42.059 0.027 0.000 0.901 215 L HN 0.173 nan 8.230 nan 0.000 0.433 216 R N -0.573 119.944 120.500 0.028 0.000 2.152 216 R HA -0.117 4.221 4.340 -0.003 0.000 0.232 216 R C 2.227 178.550 176.300 0.038 0.000 1.117 216 R CA 1.228 57.351 56.100 0.038 0.000 0.981 216 R CB -0.205 30.115 30.300 0.034 0.000 0.870 216 R HN 0.408 nan 8.270 nan 0.000 0.451 217 M N 0.078 119.697 119.600 0.032 0.000 2.216 217 M HA -0.067 4.411 4.480 -0.003 0.000 0.264 217 M C 2.134 178.462 176.300 0.046 0.000 1.080 217 M CA 1.329 56.656 55.300 0.044 0.000 1.153 217 M CB -0.042 32.581 32.600 0.038 0.000 1.356 217 M HN 0.103 nan 8.290 nan 0.000 0.432 218 L N 0.180 121.418 121.223 0.025 0.000 2.127 218 L HA -0.212 4.127 4.340 -0.003 0.000 0.211 218 L C 2.483 179.340 176.870 -0.021 0.000 1.089 218 L CA 1.303 56.147 54.840 0.007 0.000 0.757 218 L CB -0.644 41.414 42.059 -0.001 0.000 0.899 218 L HN 0.403 nan 8.230 nan 0.000 0.434 219 R N -0.832 119.665 120.500 -0.006 0.000 2.297 219 R HA -0.031 4.307 4.340 -0.003 0.000 0.197 219 R C 0.769 177.048 176.300 -0.035 0.000 0.943 219 R CA 0.623 56.709 56.100 -0.022 0.000 1.038 219 R CB -0.204 30.107 30.300 0.018 0.000 0.957 219 R HN 0.103 nan 8.270 nan 0.000 0.484 220 N N 0.147 118.852 118.700 0.009 0.000 2.660 220 N HA 0.093 4.831 4.740 -0.003 0.000 0.316 220 N C -1.363 174.274 175.510 0.213 0.000 1.774 220 N CA -0.696 52.405 53.050 0.084 0.000 0.946 220 N CB -0.205 38.349 38.487 0.111 0.000 1.322 220 N HN 0.291 nan 8.380 nan 0.000 0.492 221 Y N -0.605 119.769 120.300 0.123 0.000 4.079 221 Y HA -0.287 4.262 4.550 -0.003 0.000 0.223 221 Y C 1.312 177.360 175.900 0.247 0.000 1.155 221 Y CA 0.813 59.016 58.100 0.170 0.000 1.805 221 Y CB -1.507 37.100 38.460 0.246 0.000 1.571 221 Y HN 0.440 nan 8.280 nan 0.000 0.654 222 G N 0.741 109.671 108.800 0.217 0.000 2.323 222 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.292 222 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.292 222 G C 0.110 175.114 174.900 0.174 0.000 1.040 222 G CA 0.848 46.047 45.100 0.165 0.000 0.942 222 G HN 1.407 nan 8.290 nan 0.000 0.506 223 S N -1.651 114.143 115.700 0.157 0.000 2.588 223 S HA 0.835 5.303 4.470 -0.003 0.000 0.275 223 S C 0.621 175.246 174.600 0.042 0.000 1.130 223 S CA -0.052 58.192 58.200 0.074 0.000 0.855 223 S CB 1.878 65.088 63.200 0.017 0.000 1.116 223 S HN 1.016 nan 8.310 nan 0.000 0.472 224 R N 0.139 120.641 120.500 0.004 0.000 2.531 224 R HA 0.397 4.735 4.340 -0.003 0.000 0.316 224 R C -0.310 175.976 176.300 -0.023 0.000 0.955 224 R CA -0.395 55.705 56.100 -0.001 0.000 1.120 224 R CB 0.117 30.419 30.300 0.003 0.000 1.361 224 R HN 0.514 nan 8.270 nan 0.000 0.534 225 Q N 2.072 121.843 119.800 -0.049 0.000 2.274 225 Q HA 0.247 4.585 4.340 -0.003 0.000 0.268 225 Q C -1.545 174.377 176.000 -0.130 0.000 1.015 225 Q CA -0.683 55.075 55.803 -0.074 0.000 0.775 225 Q CB 2.270 30.974 28.738 -0.056 0.000 1.256 225 Q HN 0.077 nan 8.270 nan 0.000 0.442 226 K N 2.905 123.198 120.400 -0.178 0.000 2.438 226 K HA -0.186 4.132 4.320 -0.003 0.000 0.270 226 K C -0.887 175.499 176.600 -0.357 0.000 1.095 226 K CA 1.340 57.419 56.287 -0.347 0.000 1.174 226 K CB -0.338 31.888 32.500 -0.456 0.000 0.830 226 K HN 0.795 nan 8.250 nan 0.000 0.487 227 Y N 0.159 120.329 120.300 -0.216 0.000 4.786 227 Y HA -0.312 4.236 4.550 -0.003 0.000 0.243 227 Y C 0.137 175.761 175.900 -0.460 0.000 1.027 227 Y CA 0.342 58.253 58.100 -0.315 0.000 2.052 227 Y CB -1.906 36.507 38.460 -0.079 0.000 1.578 227 Y HN 0.574 nan 8.280 nan 0.000 0.655 228 S N 1.430 116.913 115.700 -0.361 0.000 2.665 228 S HA 0.246 4.714 4.470 -0.003 0.000 0.230 228 S C -0.127 174.316 174.600 -0.261 0.000 1.326 228 S CA -0.675 57.389 58.200 -0.225 0.000 1.055 228 S CB -0.057 63.082 63.200 -0.103 0.000 1.178 228 S HN 0.295 nan 8.310 nan 0.000 0.489 229 H N 3.937 123.063 119.070 0.093 0.000 2.982 229 H HA 0.191 4.745 4.556 -0.003 0.000 0.261 229 H C 0.960 176.327 175.328 0.065 0.000 1.603 229 H CA -0.137 55.965 56.048 0.091 0.000 1.398 229 H CB 0.190 30.012 29.762 0.100 0.000 1.693 229 H HN 0.749 nan 8.280 nan 0.000 0.535 230 E N 1.018 121.287 120.200 0.115 0.000 2.106 230 E HA -0.081 4.267 4.350 -0.003 0.000 0.192 230 E C 0.736 177.386 176.600 0.083 0.000 0.984 230 E CA 0.797 57.244 56.400 0.078 0.000 0.806 230 E CB 0.430 30.159 29.700 0.048 0.000 0.750 230 E HN 0.293 nan 8.360 nan 0.000 0.458 231 T N -0.461 114.156 114.554 0.104 0.000 2.841 231 T HA 0.210 4.559 4.350 -0.003 0.000 0.296 231 T C -1.517 173.242 174.700 0.100 0.000 1.166 231 T CA -0.918 61.232 62.100 0.083 0.000 1.007 231 T CB 1.476 70.377 68.868 0.056 0.000 1.253 231 T HN -0.209 nan 8.240 nan 0.000 0.511 232 K N 1.854 122.294 120.400 0.066 0.000 2.402 232 K HA 0.468 4.786 4.320 -0.003 0.000 0.285 232 K C 0.376 177.006 176.600 0.050 0.000 1.054 232 K CA -0.238 56.083 56.287 0.058 0.000 1.001 232 K CB 0.648 33.168 32.500 0.034 0.000 0.946 232 K HN 0.655 nan 8.250 nan 0.000 0.473 233 G N 1.080 109.916 108.800 0.061 0.000 3.211 233 G HA2 0.524 4.482 3.960 -0.003 0.000 0.262 233 G HA3 0.524 4.482 3.960 -0.003 0.000 0.262 233 G C -0.853 173.989 174.900 -0.098 0.000 1.352 233 G CA -0.208 44.896 45.100 0.006 0.000 1.004 233 G HN 0.474 nan 8.290 nan 0.000 0.559 234 T N -1.540 112.872 114.554 -0.236 0.000 2.647 234 T HA 0.460 4.808 4.350 -0.003 0.000 0.295 234 T C -1.620 172.704 174.700 -0.627 0.000 1.126 234 T CA -0.649 61.209 62.100 -0.402 0.000 1.040 234 T CB 1.754 70.511 68.868 -0.185 0.000 1.472 234 T HN 0.502 nan 8.240 nan 0.000 0.500 235 N N 1.531 119.929 118.700 -0.504 0.000 2.558 235 N HA 0.457 5.195 4.740 -0.003 0.000 0.242 235 N C -1.626 173.809 175.510 -0.124 0.000 0.979 235 N CA -0.160 52.688 53.050 -0.337 0.000 0.931 235 N CB 1.103 39.474 38.487 -0.193 0.000 1.122 235 N HN 0.440 nan 8.380 nan 0.000 0.508 236 S N 3.919 119.576 115.700 -0.072 0.000 2.381 236 S HA 0.469 4.938 4.470 -0.003 0.000 0.193 236 S C -0.896 173.721 174.600 0.028 0.000 1.287 236 S CA -0.705 57.488 58.200 -0.010 0.000 1.199 236 S CB -0.003 63.192 63.200 -0.008 0.000 1.214 236 S HN 0.565 nan 8.310 nan 0.000 0.444 237 R N 1.317 121.846 120.500 0.047 0.000 2.892 237 R HA 0.637 4.976 4.340 -0.003 0.000 0.265 237 R C -1.383 174.968 176.300 0.084 0.000 1.025 237 R CA -1.096 55.047 56.100 0.071 0.000 0.982 237 R CB 1.171 31.514 30.300 0.072 0.000 1.185 237 R HN 0.366 nan 8.270 nan 0.000 0.484 238 L N 2.171 123.451 121.223 0.095 0.000 2.276 238 L HA 0.294 4.632 4.340 -0.003 0.000 0.286 238 L C -0.993 175.909 176.870 0.052 0.000 1.024 238 L CA -0.476 54.416 54.840 0.086 0.000 0.826 238 L CB 0.773 42.904 42.059 0.120 0.000 1.211 238 L HN 0.447 nan 8.230 nan 0.000 0.422 239 D N 3.512 123.936 120.400 0.041 0.000 2.515 239 D HA -0.071 4.568 4.640 -0.003 0.000 0.232 239 D C 1.047 177.362 176.300 0.024 0.000 1.157 239 D CA 0.190 54.216 54.000 0.044 0.000 0.871 239 D CB 0.821 41.646 40.800 0.041 0.000 1.200 239 D HN 0.529 nan 8.370 nan 0.000 0.466 240 E N 1.064 121.300 120.200 0.060 0.000 2.110 240 E HA -0.191 4.158 4.350 -0.003 0.000 0.193 240 E C 1.846 178.462 176.600 0.026 0.000 0.988 240 E CA 0.667 57.095 56.400 0.047 0.000 0.804 240 E CB -0.118 29.631 29.700 0.081 0.000 0.745 240 E HN 0.547 nan 8.360 nan 0.000 0.458 241 M N 0.577 120.209 119.600 0.054 0.000 2.065 241 M HA -0.238 4.240 4.480 -0.003 0.000 0.259 241 M C 2.065 178.351 176.300 -0.022 0.000 1.069 241 M CA 1.537 56.858 55.300 0.036 0.000 1.110 241 M CB 0.091 32.717 32.600 0.043 0.000 1.328 241 M HN -0.078 nan 8.290 nan 0.000 0.405 242 Q N 0.056 119.822 119.800 -0.056 0.000 2.079 242 Q HA -0.082 4.256 4.340 -0.003 0.000 0.200 242 Q C 2.215 178.029 176.000 -0.311 0.000 0.974 242 Q CA 1.813 57.524 55.803 -0.153 0.000 0.840 242 Q CB -0.994 27.669 28.738 -0.125 0.000 0.898 242 Q HN 0.685 nan 8.270 nan 0.000 0.430 243 A N 1.512 124.167 122.820 -0.275 0.000 1.873 243 A HA -0.194 4.124 4.320 -0.003 0.000 0.218 243 A C 2.389 179.775 177.584 -0.330 0.000 1.193 243 A CA 2.524 54.330 52.037 -0.386 0.000 0.629 243 A CB -0.979 17.937 19.000 -0.139 0.000 0.826 243 A HN 0.387 nan 8.150 nan 0.000 0.447 244 A N -0.749 121.977 122.820 -0.157 0.000 1.892 244 A HA -0.075 4.243 4.320 -0.003 0.000 0.218 244 A C 2.260 179.762 177.584 -0.137 0.000 1.188 244 A CA 2.051 54.031 52.037 -0.095 0.000 0.631 244 A CB -1.123 17.860 19.000 -0.028 0.000 0.822 244 A HN 0.493 nan 8.150 nan 0.000 0.447 245 V N -0.010 119.806 119.914 -0.163 0.000 2.332 245 V HA -0.271 3.848 4.120 -0.003 0.000 0.248 245 V C 2.543 178.448 176.094 -0.316 0.000 1.055 245 V CA 2.030 64.223 62.300 -0.177 0.000 1.038 245 V CB -0.771 30.945 31.823 -0.178 0.000 0.651 245 V HN 0.573 nan 8.190 nan 0.000 0.450 246 L N -0.468 120.439 121.223 -0.527 0.000 2.191 246 L HA -0.165 4.173 4.340 -0.003 0.000 0.212 246 L C 2.699 179.331 176.870 -0.396 0.000 1.103 246 L CA 1.489 55.882 54.840 -0.745 0.000 0.769 246 L CB -0.590 40.482 42.059 -1.645 0.000 0.908 246 L HN 0.292 nan 8.230 nan 0.000 0.438 247 R N -0.005 120.368 120.500 -0.211 0.000 2.092 247 R HA -0.095 4.243 4.340 -0.003 0.000 0.231 247 R C 2.243 178.523 176.300 -0.032 0.000 1.119 247 R CA 1.220 57.330 56.100 0.017 0.000 0.970 247 R CB -0.415 29.916 30.300 0.053 0.000 0.864 247 R HN 0.321 nan 8.270 nan 0.000 0.440 248 I N 0.757 121.285 120.570 -0.069 0.000 2.163 248 I HA -0.242 3.926 4.170 -0.003 0.000 0.240 248 I C 2.539 178.622 176.117 -0.056 0.000 1.081 248 I CA 1.206 62.486 61.300 -0.032 0.000 1.353 248 I CB -0.314 37.667 38.000 -0.032 0.000 1.054 248 I HN 0.118 nan 8.210 nan 0.000 0.407 249 R N 0.534 120.918 120.500 -0.192 0.000 2.096 249 R HA -0.223 4.116 4.340 -0.003 0.000 0.240 249 R C 2.269 178.404 176.300 -0.274 0.000 1.139 249 R CA 1.368 57.275 56.100 -0.321 0.000 0.952 249 R CB -1.218 28.877 30.300 -0.343 0.000 0.854 249 R HN 0.282 nan 8.270 nan 0.000 0.436 250 L N 1.205 122.308 121.223 -0.201 0.000 2.081 250 L HA -0.142 4.197 4.340 -0.003 0.000 0.212 250 L C 2.126 178.854 176.870 -0.237 0.000 1.080 250 L CA 2.023 56.733 54.840 -0.216 0.000 0.754 250 L CB -0.683 41.330 42.059 -0.078 0.000 0.893 250 L HN 0.182 nan 8.230 nan 0.000 0.433 251 A N -2.470 120.253 122.820 -0.162 0.000 2.209 251 A HA -0.108 4.210 4.320 -0.003 0.000 0.212 251 A C 1.666 179.016 177.584 -0.389 0.000 1.158 251 A CA 1.107 53.018 52.037 -0.210 0.000 0.742 251 A CB -0.728 18.165 19.000 -0.179 0.000 0.790 251 A HN 0.731 nan 8.150 nan 0.000 0.472 252 H N -2.090 116.760 119.070 -0.366 0.000 2.893 252 H HA 0.118 4.672 4.556 -0.003 0.000 0.270 252 H C 1.482 176.518 175.328 -0.486 0.000 1.095 252 H CA -0.066 55.672 56.048 -0.518 0.000 1.186 252 H CB 0.414 29.561 29.762 -1.024 0.000 1.562 252 H HN 0.387 nan 8.280 nan 0.000 0.536 253 L N 1.845 122.935 121.223 -0.222 0.000 1.956 253 L HA -0.203 4.135 4.340 -0.003 0.000 0.216 253 L C 1.605 178.546 176.870 0.120 0.000 1.073 253 L CA 1.990 56.786 54.840 -0.074 0.000 0.762 253 L CB -0.534 41.413 42.059 -0.187 0.000 0.889 253 L HN 0.078 nan 8.230 nan 0.000 0.433 254 D N -1.072 119.418 120.400 0.149 0.000 2.104 254 D HA -0.201 4.437 4.640 -0.003 0.000 0.194 254 D C 2.398 178.809 176.300 0.184 0.000 0.994 254 D CA 1.549 55.668 54.000 0.199 0.000 0.830 254 D CB -0.427 40.486 40.800 0.189 0.000 0.959 254 D HN 0.497 nan 8.370 nan 0.000 0.452 255 S N -0.293 115.501 115.700 0.157 0.000 2.359 255 S HA -0.199 4.270 4.470 -0.003 0.000 0.222 255 S C 1.893 176.719 174.600 0.376 0.000 1.038 255 S CA 1.490 59.829 58.200 0.233 0.000 1.051 255 S CB -0.529 62.823 63.200 0.255 0.000 0.944 255 S HN 0.265 nan 8.310 nan 0.000 0.433 256 W N 2.242 123.586 121.300 0.074 0.000 2.301 256 W HA -0.055 4.603 4.660 -0.002 0.000 0.325 256 W C 2.505 179.057 176.519 0.055 0.000 1.250 256 W CA 1.104 58.469 57.345 0.033 0.000 1.261 256 W CB -1.770 27.714 29.460 0.041 0.000 1.157 256 W HN 0.368 nan 8.180 nan 0.000 0.473 257 N N -0.404 118.505 118.700 0.348 0.000 2.192 257 N HA -0.132 4.606 4.740 -0.003 0.000 0.188 257 N C 1.922 177.570 175.510 0.230 0.000 1.013 257 N CA 1.856 55.075 53.050 0.283 0.000 0.863 257 N CB -1.144 37.514 38.487 0.284 0.000 0.990 257 N HN 0.258 nan 8.380 nan 0.000 0.430 258 G N 0.922 109.844 108.800 0.204 0.000 2.418 258 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.217 258 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.217 258 G C 1.647 176.606 174.900 0.099 0.000 1.158 258 G CA 0.387 45.578 45.100 0.151 0.000 0.771 258 G HN 0.319 nan 8.290 nan 0.000 0.545 259 R N 0.085 120.631 120.500 0.076 0.000 2.096 259 R HA -0.009 4.329 4.340 -0.003 0.000 0.235 259 R C 2.765 179.047 176.300 -0.030 0.000 1.127 259 R CA 1.109 57.198 56.100 -0.018 0.000 0.968 259 R CB -0.283 29.951 30.300 -0.110 0.000 0.861 259 R HN 0.303 nan 8.270 nan 0.000 0.440 260 R N 0.074 120.599 120.500 0.043 0.000 2.075 260 R HA -0.032 4.306 4.340 -0.003 0.000 0.232 260 R C 2.486 178.800 176.300 0.023 0.000 1.126 260 R CA 1.395 57.535 56.100 0.066 0.000 0.963 260 R CB -0.255 30.170 30.300 0.207 0.000 0.858 260 R HN 0.076 nan 8.270 nan 0.000 0.435 261 S N 0.674 116.441 115.700 0.111 0.000 2.359 261 S HA -0.184 4.284 4.470 -0.003 0.000 0.224 261 S C 2.062 176.621 174.600 -0.069 0.000 1.035 261 S CA 1.443 59.694 58.200 0.085 0.000 1.018 261 S CB -0.204 63.116 63.200 0.201 0.000 0.876 261 S HN 0.512 nan 8.310 nan 0.000 0.448 262 A N 0.971 123.756 122.820 -0.059 0.000 1.930 262 A HA 0.024 4.343 4.320 -0.003 0.000 0.217 262 A C 2.068 179.528 177.584 -0.206 0.000 1.175 262 A CA 1.063 53.037 52.037 -0.105 0.000 0.627 262 A CB -0.611 18.341 19.000 -0.080 0.000 0.815 262 A HN 0.481 nan 8.150 nan 0.000 0.443 263 L N -0.832 120.239 121.223 -0.254 0.000 2.093 263 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 263 L C 3.049 179.600 176.870 -0.531 0.000 1.085 263 L CA 0.957 55.547 54.840 -0.416 0.000 0.755 263 L CB -0.558 41.278 42.059 -0.372 0.000 0.904 263 L HN 0.408 nan 8.230 nan 0.000 0.435 264 A N 0.249 122.807 122.820 -0.437 0.000 1.902 264 A HA -0.163 4.155 4.320 -0.003 0.000 0.217 264 A C 2.574 179.981 177.584 -0.296 0.000 1.181 264 A CA 1.701 53.433 52.037 -0.508 0.000 0.623 264 A CB -0.713 17.472 19.000 -1.357 0.000 0.818 264 A HN 0.382 nan 8.150 nan 0.000 0.443 265 A N -0.242 122.433 122.820 -0.242 0.000 1.908 265 A HA -0.190 4.129 4.320 -0.003 0.000 0.218 265 A C 1.964 179.473 177.584 -0.126 0.000 1.181 265 A CA 1.691 53.663 52.037 -0.109 0.000 0.627 265 A CB -0.469 18.486 19.000 -0.074 0.000 0.818 265 A HN 0.552 nan 8.150 nan 0.000 0.445 266 E N -1.123 118.933 120.200 -0.240 0.000 2.072 266 E HA -0.181 4.168 4.350 -0.003 0.000 0.191 266 E C 1.877 178.333 176.600 -0.241 0.000 0.985 266 E CA 1.242 57.484 56.400 -0.263 0.000 0.801 266 E CB -0.371 29.101 29.700 -0.380 0.000 0.750 266 E HN 0.773 nan 8.360 nan 0.000 0.452 267 Y N 1.111 121.208 120.300 -0.338 0.000 2.163 267 Y HA -0.122 4.426 4.550 -0.004 0.000 0.288 267 Y C 2.431 178.260 175.900 -0.119 0.000 1.136 267 Y CA 0.651 58.511 58.100 -0.400 0.000 1.147 267 Y CB -0.660 37.114 38.460 -1.144 0.000 0.987 267 Y HN -0.020 nan 8.280 nan 0.000 0.509 268 L N -1.352 119.967 121.223 0.161 0.000 2.042 268 L HA -0.286 4.053 4.340 -0.003 0.000 0.210 268 L C 2.671 179.615 176.870 0.124 0.000 1.076 268 L CA 1.861 56.828 54.840 0.213 0.000 0.749 268 L CB -0.641 41.536 42.059 0.196 0.000 0.893 268 L HN 0.198 nan 8.230 nan 0.000 0.432 269 S N -0.350 115.386 115.700 0.061 0.000 2.362 269 S HA -0.077 4.391 4.470 -0.003 0.000 0.221 269 S C 1.959 176.580 174.600 0.036 0.000 1.032 269 S CA 1.158 59.380 58.200 0.037 0.000 0.973 269 S CB -0.259 62.942 63.200 0.002 0.000 0.849 269 S HN 0.491 nan 8.310 nan 0.000 0.465 270 G N 1.280 110.094 108.800 0.024 0.000 2.408 270 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.217 270 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.217 270 G C 1.105 176.047 174.900 0.068 0.000 1.150 270 G CA 0.500 45.620 45.100 0.032 0.000 0.776 270 G HN 0.531 nan 8.290 nan 0.000 0.542 271 L N 1.177 122.461 121.223 0.102 0.000 2.645 271 L HA 0.302 4.640 4.340 -0.003 0.000 0.234 271 L C 2.710 179.642 176.870 0.103 0.000 1.165 271 L CA -0.072 54.837 54.840 0.115 0.000 0.944 271 L CB -0.298 41.851 42.059 0.150 0.000 1.149 271 L HN 0.258 nan 8.230 nan 0.000 0.446 272 A N 1.297 124.167 122.820 0.083 0.000 1.997 272 A HA -0.278 4.040 4.320 -0.003 0.000 0.237 272 A C 1.611 179.234 177.584 0.065 0.000 1.807 272 A CA 2.159 54.238 52.037 0.070 0.000 0.863 272 A CB -1.252 17.778 19.000 0.050 0.000 0.821 272 A HN 0.471 nan 8.150 nan 0.000 0.500 273 G N -0.961 107.870 108.800 0.052 0.000 4.477 273 G HA2 0.520 4.478 3.960 -0.003 0.000 0.319 273 G HA3 0.520 4.478 3.960 -0.003 0.000 0.319 273 G C -0.447 174.478 174.900 0.042 0.000 1.391 273 G CA -0.447 44.679 45.100 0.044 0.000 1.261 273 G HN 0.362 nan 8.290 nan 0.000 0.556 274 L N 2.028 123.284 121.223 0.054 0.000 2.360 274 L HA 0.284 4.622 4.340 -0.003 0.000 0.265 274 L C -1.265 175.633 176.870 0.047 0.000 1.066 274 L CA -2.009 52.863 54.840 0.052 0.000 0.929 274 L CB 1.762 43.868 42.059 0.079 0.000 1.306 274 L HN 0.116 nan 8.230 nan 0.000 0.434 275 P HA -0.243 nan 4.420 nan 0.000 0.221 275 P C 1.355 178.670 177.300 0.025 0.000 1.153 275 P CA 1.625 64.737 63.100 0.020 0.000 0.858 275 P CB 0.232 31.935 31.700 0.004 0.000 0.783 276 G N -1.872 106.946 108.800 0.030 0.000 3.042 276 G HA2 0.143 4.101 3.960 -0.003 0.000 0.212 276 G HA3 0.143 4.101 3.960 -0.003 0.000 0.212 276 G C 0.592 175.549 174.900 0.095 0.000 1.166 276 G CA -0.152 44.977 45.100 0.048 0.000 0.767 276 G HN 0.257 nan 8.290 nan 0.000 0.546 277 I N 2.425 123.054 120.570 0.098 0.000 2.347 277 I HA 0.260 4.428 4.170 -0.003 0.000 0.283 277 I C 0.664 176.828 176.117 0.079 0.000 1.058 277 I CA -0.737 60.631 61.300 0.112 0.000 1.202 277 I CB 1.268 39.355 38.000 0.144 0.000 1.386 277 I HN 0.021 nan 8.210 nan 0.000 0.475 278 G N 7.604 116.436 108.800 0.052 0.000 2.389 278 G HA2 0.399 4.357 3.960 -0.003 0.000 0.287 278 G HA3 0.399 4.357 3.960 -0.003 0.000 0.287 278 G C -0.120 174.799 174.900 0.032 0.000 1.126 278 G CA -0.271 44.845 45.100 0.026 0.000 1.073 278 G HN 0.450 nan 8.290 nan 0.000 0.429 279 L N 3.859 125.115 121.223 0.054 0.000 2.439 279 L HA 0.416 4.755 4.340 -0.003 0.000 0.259 279 L C -1.652 175.232 176.870 0.023 0.000 1.129 279 L CA -2.058 52.819 54.840 0.062 0.000 0.803 279 L CB 0.976 43.121 42.059 0.143 0.000 1.161 279 L HN 0.305 nan 8.230 nan 0.000 0.462 280 P HA 0.141 nan 4.420 nan 0.000 0.276 280 P C -0.802 176.557 177.300 0.099 0.000 1.243 280 P CA -0.173 62.917 63.100 -0.017 0.000 0.768 280 P CB 1.069 32.734 31.700 -0.059 0.000 0.856 281 V N 4.360 124.294 119.914 0.034 0.000 2.407 281 V HA 0.168 4.287 4.120 -0.003 0.000 0.278 281 V C 0.583 176.733 176.094 0.093 0.000 1.037 281 V CA 0.016 62.377 62.300 0.101 0.000 0.900 281 V CB 1.220 33.112 31.823 0.115 0.000 0.983 281 V HN 0.533 nan 8.190 nan 0.000 0.459 282 T N 5.688 120.362 114.554 0.200 0.000 2.727 282 T HA 0.486 4.835 4.350 -0.003 0.000 0.298 282 T C 0.450 175.248 174.700 0.163 0.000 0.942 282 T CA -0.122 62.133 62.100 0.259 0.000 0.997 282 T CB 0.882 69.960 68.868 0.351 0.000 0.917 282 T HN 0.896 nan 8.240 nan 0.000 0.487 283 A N 6.520 129.416 122.820 0.127 0.000 2.483 283 A HA 0.456 4.774 4.320 -0.003 0.000 0.238 283 A C -1.901 175.670 177.584 -0.023 0.000 1.070 283 A CA -1.150 50.831 52.037 -0.094 0.000 0.770 283 A CB -0.264 18.497 19.000 -0.398 0.000 1.008 283 A HN 0.495 nan 8.150 nan 0.000 0.497 284 P HA 0.184 nan 4.420 nan 0.000 0.272 284 P C -0.492 176.749 177.300 -0.099 0.000 1.223 284 P CA 0.175 63.244 63.100 -0.051 0.000 0.784 284 P CB 0.420 32.086 31.700 -0.057 0.000 0.923 285 D N -2.609 117.723 120.400 -0.112 0.000 3.028 285 D HA -0.109 4.529 4.640 -0.003 0.000 0.207 285 D C 0.115 176.274 176.300 -0.235 0.000 1.100 285 D CA 1.674 55.545 54.000 -0.216 0.000 0.995 285 D CB -1.956 38.630 40.800 -0.357 0.000 1.108 285 D HN 0.652 nan 8.370 nan 0.000 0.421 286 T N -1.912 112.592 114.554 -0.082 0.000 2.893 286 T HA 0.547 4.896 4.350 -0.003 0.000 0.291 286 T C -0.879 173.841 174.700 0.033 0.000 1.028 286 T CA -0.840 61.258 62.100 -0.002 0.000 0.995 286 T CB 2.869 71.798 68.868 0.102 0.000 1.051 286 T HN -0.161 nan 8.240 nan 0.000 0.470 287 D N 4.224 124.642 120.400 0.029 0.000 2.464 287 D HA 0.331 4.970 4.640 -0.003 0.000 0.243 287 D C -2.564 173.731 176.300 -0.009 0.000 1.104 287 D CA -1.198 52.826 54.000 0.039 0.000 0.883 287 D CB 1.784 42.610 40.800 0.043 0.000 1.050 287 D HN 0.392 nan 8.370 nan 0.000 0.524 288 P HA 0.009 nan 4.420 nan 0.000 0.274 288 P C 1.080 178.239 177.300 -0.236 0.000 1.231 288 P CA -0.426 62.411 63.100 -0.438 0.000 0.790 288 P CB 1.191 32.136 31.700 -1.257 0.000 0.951 289 V N -3.505 116.290 119.914 -0.198 0.000 3.578 289 V HA 0.258 4.376 4.120 -0.003 0.000 0.290 289 V C -0.119 176.127 176.094 0.254 0.000 1.376 289 V CA -0.554 61.814 62.300 0.114 0.000 1.083 289 V CB -1.821 30.125 31.823 0.205 0.000 0.911 289 V HN 0.556 nan 8.190 nan 0.000 0.433 290 W N 1.303 122.632 121.300 0.050 0.000 6.544 290 W HA -0.254 4.405 4.660 -0.002 0.000 0.423 290 W C 1.553 178.172 176.519 0.168 0.000 1.688 290 W CA 1.044 58.456 57.345 0.111 0.000 1.082 290 W CB -2.470 27.088 29.460 0.162 0.000 2.917 290 W HN 0.651 nan 8.180 nan 0.000 1.481 291 H N 0.109 119.330 119.070 0.252 0.000 2.387 291 H HA 0.110 4.664 4.556 -0.003 0.000 0.299 291 H C 0.761 176.207 175.328 0.197 0.000 1.090 291 H CA 2.295 58.483 56.048 0.233 0.000 1.332 291 H CB 0.223 30.118 29.762 0.223 0.000 1.386 291 H HN 0.315 nan 8.280 nan 0.000 0.516 292 L N -0.024 121.251 121.223 0.087 0.000 2.431 292 L HA 0.223 4.561 4.340 -0.003 0.000 0.266 292 L C -1.457 175.541 176.870 0.212 0.000 0.978 292 L CA -1.001 53.826 54.840 -0.021 0.000 0.822 292 L CB 2.507 44.443 42.059 -0.205 0.000 1.310 292 L HN 0.081 nan 8.230 nan 0.000 0.409 293 F N 2.684 122.677 119.950 0.071 0.000 2.332 293 F HA 0.469 4.994 4.527 -0.003 0.000 0.368 293 F C 0.334 176.117 175.800 -0.028 0.000 1.110 293 F CA -0.362 57.727 58.000 0.149 0.000 1.087 293 F CB 1.132 40.136 39.000 0.006 0.000 1.235 293 F HN 0.433 nan 8.300 nan 0.000 0.470 294 T N 4.286 118.662 114.554 -0.298 0.000 2.823 294 T HA 0.712 5.060 4.350 -0.003 0.000 0.279 294 T C -0.508 174.082 174.700 -0.183 0.000 0.998 294 T CA -0.606 61.363 62.100 -0.218 0.000 0.994 294 T CB 1.401 70.055 68.868 -0.357 0.000 0.960 294 T HN 0.579 nan 8.240 nan 0.000 0.448 295 V N 1.086 120.977 119.914 -0.038 0.000 3.019 295 V HA 0.853 4.971 4.120 -0.003 0.000 0.317 295 V C -0.652 175.439 176.094 -0.006 0.000 1.094 295 V CA -1.461 60.841 62.300 0.004 0.000 1.000 295 V CB 1.676 33.542 31.823 0.072 0.000 1.060 295 V HN 1.060 nan 8.190 nan 0.000 0.443 296 R N 1.008 121.504 120.500 -0.007 0.000 2.740 296 R HA 0.895 5.233 4.340 -0.003 0.000 0.282 296 R C -1.170 175.134 176.300 0.007 0.000 0.969 296 R CA -0.484 55.599 56.100 -0.028 0.000 0.918 296 R CB 2.538 32.776 30.300 -0.103 0.000 1.175 296 R HN 1.001 nan 8.270 nan 0.000 0.464 297 T N 0.179 114.741 114.554 0.013 0.000 2.957 297 T HA 0.158 4.506 4.350 -0.003 0.000 0.336 297 T C -1.194 173.543 174.700 0.061 0.000 1.462 297 T CA -1.030 61.111 62.100 0.067 0.000 1.073 297 T CB 2.017 70.969 68.868 0.139 0.000 1.319 297 T HN 0.259 nan 8.240 nan 0.000 0.485 298 E N 1.473 121.722 120.200 0.082 0.000 2.366 298 E HA 0.361 4.709 4.350 -0.003 0.000 0.266 298 E C 0.320 176.996 176.600 0.125 0.000 1.051 298 E CA -0.217 56.226 56.400 0.072 0.000 0.884 298 E CB 0.548 30.281 29.700 0.054 0.000 1.006 298 E HN 0.666 nan 8.360 nan 0.000 0.417 299 R N 0.933 121.493 120.500 0.101 0.000 3.527 299 R HA -0.230 4.108 4.340 -0.003 0.000 0.288 299 R C 1.280 177.633 176.300 0.089 0.000 1.146 299 R CA 0.911 57.092 56.100 0.135 0.000 0.778 299 R CB -1.668 28.769 30.300 0.228 0.000 1.289 299 R HN 0.572 nan 8.270 nan 0.000 0.454 300 R N 0.905 121.414 120.500 0.014 0.000 2.120 300 R HA -0.163 4.175 4.340 -0.003 0.000 0.234 300 R C 0.906 177.128 176.300 -0.130 0.000 1.123 300 R CA 1.931 57.984 56.100 -0.079 0.000 0.975 300 R CB 0.001 30.273 30.300 -0.048 0.000 0.866 300 R HN 0.219 nan 8.270 nan 0.000 0.446 301 D N 1.096 121.462 120.400 -0.056 0.000 2.123 301 D HA -0.170 4.468 4.640 -0.003 0.000 0.196 301 D C 1.771 178.034 176.300 -0.061 0.000 0.992 301 D CA 1.635 55.606 54.000 -0.049 0.000 0.833 301 D CB -0.164 40.630 40.800 -0.010 0.000 0.954 301 D HN 0.526 nan 8.370 nan 0.000 0.455 302 E N 0.217 120.407 120.200 -0.016 0.000 2.072 302 E HA -0.149 4.199 4.350 -0.003 0.000 0.191 302 E C 2.209 178.689 176.600 -0.200 0.000 0.985 302 E CA 0.315 56.746 56.400 0.053 0.000 0.801 302 E CB -0.165 29.713 29.700 0.297 0.000 0.750 302 E HN 0.142 nan 8.360 nan 0.000 0.452 303 L N 1.857 122.666 121.223 -0.690 0.000 2.046 303 L HA -0.175 4.164 4.340 -0.003 0.000 0.208 303 L C 2.435 178.968 176.870 -0.562 0.000 1.077 303 L CA 1.756 55.770 54.840 -1.378 0.000 0.747 303 L CB -0.440 40.707 42.059 -1.520 0.000 0.896 303 L HN -0.049 nan 8.230 nan 0.000 0.432 304 R N -0.868 119.434 120.500 -0.330 0.000 2.080 304 R HA -0.166 4.172 4.340 -0.003 0.000 0.236 304 R C 2.241 178.470 176.300 -0.118 0.000 1.137 304 R CA 1.962 57.954 56.100 -0.181 0.000 0.943 304 R CB -0.395 29.827 30.300 -0.130 0.000 0.846 304 R HN 0.470 nan 8.270 nan 0.000 0.431 305 S N -0.479 115.172 115.700 -0.081 0.000 2.383 305 S HA -0.199 4.269 4.470 -0.003 0.000 0.229 305 S C 1.607 176.197 174.600 -0.017 0.000 1.030 305 S CA 1.583 59.765 58.200 -0.030 0.000 1.002 305 S CB -0.485 62.722 63.200 0.010 0.000 0.829 305 S HN 0.547 nan 8.310 nan 0.000 0.467 306 H N 1.485 120.489 119.070 -0.111 0.000 2.293 306 H HA 0.071 4.625 4.556 -0.003 0.000 0.300 306 H C 1.886 177.179 175.328 -0.059 0.000 1.082 306 H CA 1.588 57.599 56.048 -0.061 0.000 1.308 306 H CB -0.392 29.313 29.762 -0.095 0.000 1.375 306 H HN 0.252 nan 8.280 nan 0.000 0.495 307 L N -0.085 121.062 121.223 -0.127 0.000 2.083 307 L HA -0.158 4.181 4.340 -0.003 0.000 0.209 307 L C 2.344 179.140 176.870 -0.123 0.000 1.083 307 L CA 1.453 56.217 54.840 -0.127 0.000 0.752 307 L CB -0.469 41.548 42.059 -0.071 0.000 0.899 307 L HN 0.405 nan 8.230 nan 0.000 0.433 308 D N 0.484 120.826 120.400 -0.097 0.000 2.092 308 D HA -0.201 4.437 4.640 -0.003 0.000 0.193 308 D C 2.135 178.387 176.300 -0.079 0.000 0.994 308 D CA 1.644 55.603 54.000 -0.069 0.000 0.828 308 D CB 0.107 40.875 40.800 -0.052 0.000 0.963 308 D HN 0.225 nan 8.370 nan 0.000 0.450 309 A N 0.211 122.970 122.820 -0.102 0.000 2.076 309 A HA -0.130 4.188 4.320 -0.003 0.000 0.220 309 A C 2.098 179.604 177.584 -0.129 0.000 1.160 309 A CA 1.002 52.980 52.037 -0.098 0.000 0.653 309 A CB -0.323 18.625 19.000 -0.086 0.000 0.801 309 A HN 0.142 nan 8.150 nan 0.000 0.455 310 R N -1.499 118.889 120.500 -0.186 0.000 2.317 310 R HA 0.153 4.491 4.340 -0.003 0.000 0.208 310 R C 1.159 177.411 176.300 -0.079 0.000 0.914 310 R CA 0.741 56.747 56.100 -0.156 0.000 1.060 310 R CB -0.118 30.047 30.300 -0.223 0.000 1.015 310 R HN 0.775 nan 8.270 nan 0.000 0.498 311 G N 1.389 110.152 108.800 -0.061 0.000 2.141 311 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.231 311 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.231 311 G C 0.112 175.003 174.900 -0.015 0.000 0.984 311 G CA -0.302 44.780 45.100 -0.030 0.000 0.660 311 G HN 0.253 nan 8.290 nan 0.000 0.525 312 I N 1.643 122.200 120.570 -0.022 0.000 2.321 312 I HA 0.292 4.460 4.170 -0.003 0.000 0.291 312 I C -0.530 175.601 176.117 0.023 0.000 0.998 312 I CA -0.790 60.513 61.300 0.006 0.000 1.227 312 I CB 1.141 39.144 38.000 0.004 0.000 1.368 312 I HN -0.095 nan 8.210 nan 0.000 0.466 313 D N 5.055 125.493 120.400 0.064 0.000 2.343 313 D HA 0.280 4.918 4.640 -0.003 0.000 0.255 313 D C -0.106 176.293 176.300 0.166 0.000 1.187 313 D CA 0.479 54.536 54.000 0.096 0.000 0.875 313 D CB 1.311 42.190 40.800 0.132 0.000 1.136 313 D HN 0.400 nan 8.370 nan 0.000 0.469 314 T N 1.950 116.539 114.554 0.059 0.000 2.901 314 T HA 0.742 5.090 4.350 -0.003 0.000 0.293 314 T C -0.490 174.073 174.700 -0.229 0.000 1.084 314 T CA -0.514 61.599 62.100 0.020 0.000 1.008 314 T CB 1.236 70.103 68.868 -0.000 0.000 1.170 314 T HN 0.145 nan 8.240 nan 0.000 0.509 315 L N 0.480 121.480 121.223 -0.371 0.000 2.491 315 L HA 0.628 4.966 4.340 -0.003 0.000 0.254 315 L C -0.703 175.980 176.870 -0.312 0.000 1.048 315 L CA -0.966 53.591 54.840 -0.471 0.000 0.855 315 L CB 2.793 44.352 42.059 -0.834 0.000 1.466 315 L HN 0.517 nan 8.230 nan 0.000 0.409 316 T N -0.793 113.521 114.554 -0.400 0.000 2.809 316 T HA 0.440 4.789 4.350 -0.003 0.000 0.284 316 T C -1.131 173.211 174.700 -0.596 0.000 0.992 316 T CA -0.449 61.470 62.100 -0.303 0.000 0.957 316 T CB 0.434 69.214 68.868 -0.147 0.000 0.942 316 T HN 0.386 nan 8.240 nan 0.000 0.439 317 H N 2.873 121.765 119.070 -0.296 0.000 2.697 317 H HA 0.470 5.024 4.556 -0.003 0.000 0.270 317 H C -1.156 173.968 175.328 -0.341 0.000 1.188 317 H CA -0.309 55.239 56.048 -0.834 0.000 1.322 317 H CB 0.184 29.483 29.762 -0.772 0.000 1.405 317 H HN 0.533 nan 8.280 nan 0.000 0.502 318 Y N 1.467 121.951 120.300 0.307 0.000 2.512 318 Y HA 0.238 4.787 4.550 -0.002 0.000 0.348 318 Y C -1.667 174.291 175.900 0.097 0.000 0.990 318 Y CA -2.747 55.430 58.100 0.128 0.000 1.033 318 Y CB 1.613 40.148 38.460 0.126 0.000 1.259 318 Y HN 0.348 nan 8.280 nan 0.000 0.461 319 P HA -0.123 nan 4.420 nan 0.000 0.216 319 P C -0.085 177.266 177.300 0.085 0.000 1.150 319 P CA 1.330 64.480 63.100 0.085 0.000 0.843 319 P CB 0.470 32.190 31.700 0.033 0.000 0.787 320 V N 1.254 121.218 119.914 0.083 0.000 2.604 320 V HA 0.378 4.497 4.120 -0.003 0.000 0.305 320 V C -2.424 173.680 176.094 0.017 0.000 1.043 320 V CA -2.054 60.259 62.300 0.020 0.000 0.888 320 V CB 1.877 33.677 31.823 -0.037 0.000 0.995 320 V HN -0.067 nan 8.190 nan 0.000 0.429 321 P HA 0.302 nan 4.420 nan 0.000 0.284 321 P C 1.007 178.193 177.300 -0.190 0.000 1.253 321 P CA -0.231 62.875 63.100 0.010 0.000 0.800 321 P CB 1.465 33.273 31.700 0.181 0.000 0.961 322 V N 2.368 122.105 119.914 -0.294 0.000 2.252 322 V HA -0.327 3.791 4.120 -0.003 0.000 0.255 322 V C 2.441 178.172 176.094 -0.605 0.000 1.071 322 V CA 2.587 64.448 62.300 -0.733 0.000 1.050 322 V CB -1.823 29.034 31.823 -1.610 0.000 0.654 322 V HN 0.768 nan 8.190 nan 0.000 0.448 323 H N -0.246 118.600 119.070 -0.374 0.000 2.518 323 H HA -0.034 4.521 4.556 -0.003 0.000 0.289 323 H C 1.811 177.130 175.328 -0.015 0.000 1.051 323 H CA 1.387 57.399 56.048 -0.059 0.000 1.280 323 H CB -0.423 29.439 29.762 0.165 0.000 1.380 323 H HN 0.447 nan 8.280 nan 0.000 0.566 324 L N 1.721 122.537 121.223 -0.678 0.000 2.567 324 L HA 0.076 4.414 4.340 -0.003 0.000 0.225 324 L C 0.798 177.536 176.870 -0.219 0.000 1.119 324 L CA 0.120 54.690 54.840 -0.449 0.000 0.871 324 L CB 0.021 41.806 42.059 -0.456 0.000 1.036 324 L HN 0.168 nan 8.230 nan 0.000 0.459 325 S N -0.159 115.421 115.700 -0.200 0.000 2.549 325 S HA 0.130 4.598 4.470 -0.003 0.000 0.283 325 S C -1.635 172.914 174.600 -0.085 0.000 1.320 325 S CA -1.113 57.005 58.200 -0.137 0.000 1.058 325 S CB 0.818 63.926 63.200 -0.152 0.000 0.882 325 S HN -0.078 nan 8.310 nan 0.000 0.498 326 P HA -0.041 nan 4.420 nan 0.000 0.219 326 P C 1.437 178.681 177.300 -0.093 0.000 1.146 326 P CA 1.537 64.595 63.100 -0.070 0.000 0.808 326 P CB -0.238 31.422 31.700 -0.065 0.000 0.779 327 A N -2.082 120.661 122.820 -0.129 0.000 2.019 327 A HA -0.167 4.151 4.320 -0.003 0.000 0.219 327 A C 1.714 179.082 177.584 -0.359 0.000 1.164 327 A CA 1.416 53.311 52.037 -0.236 0.000 0.644 327 A CB -1.357 17.485 19.000 -0.263 0.000 0.805 327 A HN 0.213 nan 8.150 nan 0.000 0.449 328 Y N -1.503 118.740 120.300 -0.094 0.000 2.467 328 Y HA 0.483 5.031 4.550 -0.003 0.000 0.259 328 Y C 1.568 177.470 175.900 0.004 0.000 1.084 328 Y CA -0.179 57.903 58.100 -0.030 0.000 1.275 328 Y CB 0.148 38.577 38.460 -0.052 0.000 1.208 328 Y HN 0.287 nan 8.280 nan 0.000 0.511 329 A N 0.303 123.174 122.820 0.085 0.000 2.547 329 A HA 0.354 4.672 4.320 -0.003 0.000 0.233 329 A C 1.674 179.296 177.584 0.063 0.000 1.067 329 A CA 1.317 53.393 52.037 0.065 0.000 0.763 329 A CB -0.760 18.245 19.000 0.008 0.000 1.007 329 A HN 0.932 nan 8.150 nan 0.000 0.506 330 G N 0.700 109.543 108.800 0.070 0.000 2.308 330 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.221 330 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.221 330 G C 0.654 175.600 174.900 0.077 0.000 1.032 330 G CA 0.825 45.958 45.100 0.055 0.000 0.623 330 G HN 0.753 nan 8.290 nan 0.000 0.506 331 E N 0.432 120.707 120.200 0.126 0.000 2.330 331 E HA 0.604 4.952 4.350 -0.003 0.000 0.200 331 E C 1.604 178.309 176.600 0.175 0.000 0.922 331 E CA 0.413 56.902 56.400 0.148 0.000 0.935 331 E CB 0.550 30.368 29.700 0.197 0.000 0.917 331 E HN 0.757 nan 8.360 nan 0.000 0.491 332 A N 2.134 125.098 122.820 0.239 0.000 2.249 332 A HA 0.430 4.748 4.320 -0.003 0.000 0.281 332 A C -2.281 175.417 177.584 0.190 0.000 1.127 332 A CA -1.159 51.032 52.037 0.257 0.000 0.833 332 A CB -0.391 18.862 19.000 0.421 0.000 1.140 332 A HN -0.119 nan 8.150 nan 0.000 0.502 333 P HA 0.296 nan 4.420 nan 0.000 0.275 333 P C -2.522 174.908 177.300 0.218 0.000 1.227 333 P CA -1.034 62.143 63.100 0.128 0.000 0.781 333 P CB -0.029 31.689 31.700 0.030 0.000 0.906 334 P HA 0.026 nan 4.420 nan 0.000 0.270 334 P C -0.090 177.326 177.300 0.194 0.000 1.223 334 P CA -0.094 63.093 63.100 0.146 0.000 0.785 334 P CB 0.526 32.278 31.700 0.085 0.000 0.923 335 E N 0.278 120.577 120.200 0.165 0.000 2.415 335 E HA 0.205 4.553 4.350 -0.003 0.000 0.263 335 E C 1.014 177.691 176.600 0.127 0.000 0.995 335 E CA 0.797 57.301 56.400 0.173 0.000 0.915 335 E CB -0.623 29.130 29.700 0.088 0.000 0.951 335 E HN 0.778 nan 8.360 nan 0.000 0.449 336 G N 2.831 111.715 108.800 0.139 0.000 2.232 336 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.226 336 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.226 336 G C 0.901 175.835 174.900 0.057 0.000 0.996 336 G CA 0.535 45.686 45.100 0.084 0.000 0.626 336 G HN 0.779 nan 8.290 nan 0.000 0.509 337 S N -0.233 115.497 115.700 0.051 0.000 2.562 337 S HA 0.476 4.944 4.470 -0.003 0.000 0.221 337 S C 1.025 175.592 174.600 -0.054 0.000 0.975 337 S CA 0.925 59.126 58.200 0.002 0.000 0.918 337 S CB -0.079 63.123 63.200 0.005 0.000 0.772 337 S HN 0.810 nan 8.310 nan 0.000 0.531 338 L N 1.048 122.219 121.223 -0.087 0.000 2.725 338 L HA 0.410 4.748 4.340 -0.003 0.000 0.270 338 L C -2.126 174.741 176.870 -0.004 0.000 1.422 338 L CA -1.721 53.041 54.840 -0.130 0.000 0.770 338 L CB 1.286 43.127 42.059 -0.363 0.000 1.081 338 L HN -0.041 nan 8.230 nan 0.000 0.527 339 P HA -0.221 nan 4.420 nan 0.000 0.216 339 P C 1.484 178.837 177.300 0.089 0.000 1.154 339 P CA 1.508 64.647 63.100 0.064 0.000 0.865 339 P CB 0.266 31.991 31.700 0.042 0.000 0.789 340 R N -0.340 120.217 120.500 0.095 0.000 2.070 340 R HA -0.073 4.265 4.340 -0.003 0.000 0.233 340 R C 2.536 179.001 176.300 0.275 0.000 1.137 340 R CA 1.768 57.966 56.100 0.164 0.000 0.945 340 R CB -1.099 29.305 30.300 0.173 0.000 0.845 340 R HN 0.152 nan 8.270 nan 0.000 0.430 341 A N 1.139 124.090 122.820 0.218 0.000 1.902 341 A HA -0.210 4.108 4.320 -0.003 0.000 0.217 341 A C 1.904 179.667 177.584 0.298 0.000 1.181 341 A CA 1.554 53.751 52.037 0.267 0.000 0.623 341 A CB -0.376 18.773 19.000 0.247 0.000 0.818 341 A HN 0.364 nan 8.150 nan 0.000 0.443 342 E N -0.432 119.918 120.200 0.251 0.000 2.077 342 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 342 E C 2.318 179.009 176.600 0.151 0.000 0.989 342 E CA 1.353 57.881 56.400 0.213 0.000 0.800 342 E CB -0.200 29.613 29.700 0.187 0.000 0.746 342 E HN 0.655 nan 8.360 nan 0.000 0.452 343 S N 0.014 115.782 115.700 0.113 0.000 2.368 343 S HA -0.160 4.308 4.470 -0.003 0.000 0.225 343 S C 1.814 176.416 174.600 0.004 0.000 1.030 343 S CA 0.807 59.025 58.200 0.029 0.000 0.999 343 S CB -0.338 62.839 63.200 -0.038 0.000 0.844 343 S HN 0.225 nan 8.310 nan 0.000 0.459 344 F N 2.013 121.935 119.950 -0.046 0.000 2.095 344 F HA -0.046 4.480 4.527 -0.002 0.000 0.298 344 F C 2.779 178.595 175.800 0.025 0.000 1.104 344 F CA 1.345 59.279 58.000 -0.110 0.000 1.232 344 F CB -0.743 37.962 39.000 -0.493 0.000 0.987 344 F HN 0.338 nan 8.300 nan 0.000 0.475 345 A N 0.450 123.452 122.820 0.304 0.000 1.908 345 A HA -0.250 4.068 4.320 -0.003 0.000 0.218 345 A C 2.225 179.896 177.584 0.146 0.000 1.181 345 A CA 2.000 54.185 52.037 0.247 0.000 0.627 345 A CB -0.845 18.283 19.000 0.213 0.000 0.818 345 A HN 0.498 nan 8.150 nan 0.000 0.445 346 R N -0.642 119.921 120.500 0.105 0.000 2.193 346 R HA -0.011 4.328 4.340 -0.003 0.000 0.213 346 R C 1.462 177.784 176.300 0.037 0.000 1.055 346 R CA 1.533 57.669 56.100 0.060 0.000 0.995 346 R CB -0.233 30.096 30.300 0.049 0.000 0.893 346 R HN 0.632 nan 8.270 nan 0.000 0.459 347 Q N 1.026 120.841 119.800 0.026 0.000 2.316 347 Q HA 0.148 4.486 4.340 -0.003 0.000 0.235 347 Q C 0.575 176.578 176.000 0.006 0.000 0.863 347 Q CA 0.157 55.959 55.803 -0.002 0.000 0.939 347 Q CB 1.264 29.972 28.738 -0.051 0.000 1.108 347 Q HN 0.263 nan 8.270 nan 0.000 0.522 348 V N 0.297 120.243 119.914 0.054 0.000 2.740 348 V HA 0.375 4.494 4.120 -0.003 0.000 0.303 348 V C -0.396 175.715 176.094 0.028 0.000 1.054 348 V CA -0.553 61.792 62.300 0.075 0.000 1.106 348 V CB 0.727 32.681 31.823 0.217 0.000 0.957 348 V HN 0.099 nan 8.190 nan 0.000 0.486 349 L N 3.957 125.183 121.223 0.005 0.000 2.493 349 L HA 0.683 5.021 4.340 -0.003 0.000 0.265 349 L C -0.135 176.746 176.870 0.019 0.000 0.954 349 L CA 0.132 54.964 54.840 -0.014 0.000 0.844 349 L CB 2.384 44.412 42.059 -0.052 0.000 1.302 349 L HN 0.870 nan 8.230 nan 0.000 0.405 350 S N 4.920 120.667 115.700 0.078 0.000 2.480 350 S HA 0.698 5.166 4.470 -0.003 0.000 0.286 350 S C -0.442 174.343 174.600 0.309 0.000 1.180 350 S CA -0.535 57.791 58.200 0.210 0.000 1.075 350 S CB 0.796 64.243 63.200 0.412 0.000 0.996 350 S HN 0.504 nan 8.310 nan 0.000 0.487 351 L N 4.048 125.384 121.223 0.188 0.000 2.325 351 L HA 0.445 4.783 4.340 -0.003 0.000 0.279 351 L C -2.251 174.612 176.870 -0.012 0.000 1.054 351 L CA -2.611 52.242 54.840 0.021 0.000 0.804 351 L CB 0.677 42.490 42.059 -0.411 0.000 1.200 351 L HN 0.307 nan 8.230 nan 0.000 0.436 352 P HA 0.119 nan 4.420 nan 0.000 0.264 352 P C -0.732 176.467 177.300 -0.168 0.000 1.179 352 P CA 0.531 63.489 63.100 -0.236 0.000 0.763 352 P CB 0.764 32.435 31.700 -0.049 0.000 0.806 353 I N 0.878 121.249 120.570 -0.331 0.000 2.800 353 I HA 0.653 4.821 4.170 -0.003 0.000 0.294 353 I C -0.642 175.357 176.117 -0.196 0.000 1.538 353 I CA -0.134 61.073 61.300 -0.154 0.000 1.010 353 I CB 1.958 39.959 38.000 0.003 0.000 1.381 353 I HN 0.642 nan 8.210 nan 0.000 0.462 354 G N 5.121 113.848 108.800 -0.122 0.000 2.313 354 G HA2 0.284 4.242 3.960 -0.003 0.000 0.296 354 G HA3 0.284 4.242 3.960 -0.003 0.000 0.296 354 G C -3.077 171.713 174.900 -0.183 0.000 1.356 354 G CA -0.453 44.584 45.100 -0.105 0.000 0.833 354 G HN 0.283 nan 8.290 nan 0.000 0.552 355 P HA 0.160 nan 4.420 nan 0.000 0.245 355 P C 0.390 177.049 177.300 -1.069 0.000 1.212 355 P CA 0.913 63.598 63.100 -0.691 0.000 0.774 355 P CB -0.055 30.976 31.700 -1.115 0.000 0.999 356 H N -1.963 116.907 119.070 -0.333 0.000 2.923 356 H HA 0.257 4.811 4.556 -0.003 0.000 0.268 356 H C 0.179 175.396 175.328 -0.185 0.000 1.148 356 H CA -0.513 55.366 56.048 -0.282 0.000 1.146 356 H CB 0.233 29.823 29.762 -0.288 0.000 1.607 356 H HN -0.029 nan 8.280 nan 0.000 0.566 357 L N 2.507 123.652 121.223 -0.130 0.000 2.278 357 L HA 0.227 4.566 4.340 -0.003 0.000 0.287 357 L C -0.046 176.746 176.870 -0.131 0.000 1.072 357 L CA -0.248 54.525 54.840 -0.112 0.000 0.819 357 L CB 0.511 42.495 42.059 -0.125 0.000 1.176 357 L HN 0.127 nan 8.230 nan 0.000 0.435 358 E N 3.682 123.820 120.200 -0.103 0.000 2.343 358 E HA 0.149 4.497 4.350 -0.003 0.000 0.269 358 E C 0.634 177.159 176.600 -0.125 0.000 1.047 358 E CA -0.339 55.998 56.400 -0.106 0.000 0.874 358 E CB 1.168 30.823 29.700 -0.076 0.000 1.033 358 E HN 0.549 nan 8.360 nan 0.000 0.409 359 R N 2.838 123.258 120.500 -0.134 0.000 2.112 359 R HA -0.176 4.162 4.340 -0.003 0.000 0.242 359 R C -0.802 175.419 176.300 -0.131 0.000 1.137 359 R CA 2.171 58.178 56.100 -0.155 0.000 0.944 359 R CB -1.043 29.175 30.300 -0.136 0.000 0.857 359 R HN 0.434 nan 8.270 nan 0.000 0.435 360 P HA -0.220 nan 4.420 nan 0.000 0.216 360 P C 0.722 177.981 177.300 -0.068 0.000 1.157 360 P CA 1.812 64.870 63.100 -0.071 0.000 0.880 360 P CB -0.187 31.482 31.700 -0.053 0.000 0.791 361 Q N -0.484 119.274 119.800 -0.070 0.000 2.084 361 Q HA -0.098 4.240 4.340 -0.003 0.000 0.202 361 Q C 2.316 178.279 176.000 -0.061 0.000 0.978 361 Q CA 1.716 57.486 55.803 -0.055 0.000 0.844 361 Q CB -0.871 27.836 28.738 -0.051 0.000 0.898 361 Q HN 0.208 nan 8.270 nan 0.000 0.426 362 A N 1.063 123.808 122.820 -0.126 0.000 1.969 362 A HA -0.091 4.227 4.320 -0.003 0.000 0.218 362 A C 2.113 179.614 177.584 -0.138 0.000 1.169 362 A CA 0.841 52.763 52.037 -0.193 0.000 0.635 362 A CB -0.572 18.147 19.000 -0.468 0.000 0.810 362 A HN 0.270 nan 8.150 nan 0.000 0.445 363 L N -0.639 120.510 121.223 -0.123 0.000 1.989 363 L HA -0.237 4.101 4.340 -0.003 0.000 0.211 363 L C 2.744 179.604 176.870 -0.017 0.000 1.071 363 L CA 2.050 56.845 54.840 -0.076 0.000 0.749 363 L CB -0.619 41.400 42.059 -0.067 0.000 0.890 363 L HN 0.518 nan 8.230 nan 0.000 0.431 364 R N 0.327 120.820 120.500 -0.012 0.000 2.103 364 R HA -0.170 4.168 4.340 -0.003 0.000 0.242 364 R C 2.164 178.488 176.300 0.040 0.000 1.142 364 R CA 1.874 57.981 56.100 0.011 0.000 0.960 364 R CB -0.445 29.855 30.300 0.000 0.000 0.858 364 R HN 0.148 nan 8.270 nan 0.000 0.439 365 V N 1.331 121.279 119.914 0.057 0.000 2.295 365 V HA -0.264 3.854 4.120 -0.003 0.000 0.246 365 V C 2.430 178.593 176.094 0.116 0.000 1.049 365 V CA 2.092 64.450 62.300 0.097 0.000 1.024 365 V CB -0.377 31.550 31.823 0.173 0.000 0.648 365 V HN 0.356 nan 8.190 nan 0.000 0.447 366 I N -0.049 120.602 120.570 0.136 0.000 2.151 366 I HA -0.283 3.886 4.170 -0.003 0.000 0.243 366 I C 2.361 178.538 176.117 0.100 0.000 1.080 366 I CA 1.767 63.142 61.300 0.125 0.000 1.339 366 I CB -0.529 37.518 38.000 0.078 0.000 1.039 366 I HN 0.347 nan 8.210 nan 0.000 0.409 367 D N 0.974 121.420 120.400 0.078 0.000 2.104 367 D HA -0.194 4.444 4.640 -0.003 0.000 0.194 367 D C 2.234 178.611 176.300 0.128 0.000 0.994 367 D CA 1.798 55.848 54.000 0.082 0.000 0.830 367 D CB -0.195 40.639 40.800 0.057 0.000 0.959 367 D HN 0.383 nan 8.370 nan 0.000 0.452 368 A N 0.542 123.446 122.820 0.141 0.000 1.972 368 A HA -0.110 4.208 4.320 -0.003 0.000 0.219 368 A C 2.509 180.278 177.584 0.307 0.000 1.169 368 A CA 1.098 53.275 52.037 0.233 0.000 0.635 368 A CB -0.525 18.555 19.000 0.135 0.000 0.810 368 A HN 0.142 nan 8.150 nan 0.000 0.446 369 V N 0.610 120.646 119.914 0.204 0.000 2.221 369 V HA -0.299 3.819 4.120 -0.003 0.000 0.242 369 V C 2.566 178.809 176.094 0.248 0.000 1.041 369 V CA 2.145 64.572 62.300 0.212 0.000 0.995 369 V CB -1.067 30.837 31.823 0.135 0.000 0.635 369 V HN 0.601 nan 8.190 nan 0.000 0.448 370 R N 0.725 121.326 120.500 0.168 0.000 2.143 370 R HA -0.312 4.026 4.340 -0.003 0.000 0.239 370 R C 2.342 178.705 176.300 0.105 0.000 1.126 370 R CA 2.244 58.418 56.100 0.123 0.000 0.927 370 R CB -1.043 29.308 30.300 0.084 0.000 0.860 370 R HN 0.775 nan 8.270 nan 0.000 0.433 371 E N 0.486 120.757 120.200 0.118 0.000 2.136 371 E HA -0.289 4.059 4.350 -0.003 0.000 0.202 371 E C 1.861 178.473 176.600 0.020 0.000 1.019 371 E CA 1.898 58.352 56.400 0.090 0.000 0.819 371 E CB -0.345 29.454 29.700 0.166 0.000 0.739 371 E HN 0.543 nan 8.360 nan 0.000 0.458 372 W N 0.874 122.083 121.300 -0.152 0.000 2.408 372 W HA 0.013 4.674 4.660 0.001 0.000 0.311 372 W C 2.483 178.903 176.519 -0.165 0.000 1.190 372 W CA 2.245 59.392 57.345 -0.330 0.000 1.321 372 W CB -0.541 28.687 29.460 -0.386 0.000 1.143 372 W HN 0.198 nan 8.180 nan 0.000 0.501 373 A N 0.030 122.856 122.820 0.010 0.000 1.972 373 A HA -0.199 4.119 4.320 -0.003 0.000 0.219 373 A C 1.783 179.223 177.584 -0.240 0.000 1.169 373 A CA 1.915 53.849 52.037 -0.171 0.000 0.635 373 A CB -0.783 18.270 19.000 0.087 0.000 0.810 373 A HN 0.476 nan 8.150 nan 0.000 0.446 374 E N -0.632 119.481 120.200 -0.145 0.000 2.152 374 E HA -0.081 4.267 4.350 -0.003 0.000 0.192 374 E C 1.830 178.326 176.600 -0.174 0.000 0.983 374 E CA 0.631 56.959 56.400 -0.119 0.000 0.818 374 E CB -0.023 29.646 29.700 -0.053 0.000 0.758 374 E HN 0.522 nan 8.360 nan 0.000 0.467 375 R N 0.064 120.410 120.500 -0.256 0.000 2.320 375 R HA 0.113 4.452 4.340 -0.003 0.000 0.211 375 R C 0.040 176.132 176.300 -0.347 0.000 0.931 375 R CA -0.166 55.777 56.100 -0.261 0.000 1.071 375 R CB 0.581 30.740 30.300 -0.236 0.000 1.025 375 R HN -0.046 nan 8.270 nan 0.000 0.495 376 V N 0.000 119.652 119.914 -0.437 0.000 2.409 376 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 376 V CA 0.000 62.036 62.300 -0.440 0.000 1.235 376 V CB 0.000 31.383 31.823 -0.734 0.000 1.184 376 V HN 0.000 nan 8.190 nan 0.000 0.556