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 2ako_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRIVVKVGSH VISEENTLSF ERLKNLVAFL AKLXEKYEVI LVTSAAISAG DATA SEQUENCE HTKLDIDRKN LINKQVLAAI GQPFLISVYN ELLAKFNKLG GQILLTGKDF DATA SEQUENCE DSRKATKHAK NAIDXXINLG ILPIINENDA TAIEEIVFGD NDSLSAYATH DATA SEQUENCE FFDADLLVIL SDIDGFYDKN PSEFSDAKRL EKITHIKEEW LXXXXXXXXX DATA SEQUENCE HGTGGIVTKL KAAKFLLEHN KKXFLASGFD LSVAKTFLLE DKQIGGTLFE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.711 176.600 0.185 0.000 0.988 2 K CA 0.000 56.381 56.287 0.157 0.000 0.838 2 K CB 0.000 32.654 32.500 0.256 0.000 1.064 3 R N 4.691 125.254 120.500 0.105 0.000 2.562 3 R HA 0.616 4.806 4.340 -0.249 0.000 0.298 3 R C -0.683 175.622 176.300 0.009 0.000 0.961 3 R CA -0.607 55.536 56.100 0.072 0.000 0.881 3 R CB 0.949 31.287 30.300 0.063 0.000 1.159 3 R HN 0.649 nan 8.270 nan 0.000 0.450 4 I N 0.514 121.059 120.570 -0.043 0.000 2.689 4 I HA 0.543 4.564 4.170 -0.249 0.000 0.299 4 I C -1.087 175.004 176.117 -0.043 0.000 1.059 4 I CA -1.245 59.997 61.300 -0.097 0.000 1.055 4 I CB 2.327 40.160 38.000 -0.278 0.000 1.243 4 I HN 0.200 nan 8.210 nan 0.000 0.425 5 V N 5.410 125.314 119.914 -0.017 0.000 2.398 5 V HA 0.386 4.356 4.120 -0.249 0.000 0.286 5 V C 0.061 176.144 176.094 -0.018 0.000 1.026 5 V CA -0.614 61.687 62.300 0.002 0.000 0.868 5 V CB 1.599 33.446 31.823 0.040 0.000 0.982 5 V HN 0.559 nan 8.190 nan 0.000 0.443 6 V N 5.443 125.336 119.914 -0.036 0.000 2.370 6 V HA 0.463 4.434 4.120 -0.249 0.000 0.283 6 V C 0.135 176.218 176.094 -0.018 0.000 1.023 6 V CA -0.709 61.570 62.300 -0.034 0.000 0.857 6 V CB 1.601 33.373 31.823 -0.085 0.000 0.985 6 V HN 0.758 nan 8.190 nan 0.000 0.443 7 K N 4.867 125.267 120.400 0.000 0.000 2.274 7 K HA 0.626 4.796 4.320 -0.249 0.000 0.262 7 K C -1.106 175.501 176.600 0.012 0.000 0.961 7 K CA -0.400 55.888 56.287 0.002 0.000 0.833 7 K CB 1.894 34.391 32.500 -0.005 0.000 1.102 7 K HN 0.580 nan 8.250 nan 0.000 0.436 8 V N 1.093 121.018 119.914 0.019 0.000 2.448 8 V HA 0.687 4.658 4.120 -0.249 0.000 0.295 8 V C 0.508 176.619 176.094 0.028 0.000 1.025 8 V CA -0.897 61.420 62.300 0.029 0.000 0.859 8 V CB 1.165 33.015 31.823 0.045 0.000 0.988 8 V HN 0.744 nan 8.190 nan 0.000 0.431 9 G N 2.215 111.032 108.800 0.028 0.000 2.621 9 G HA2 0.366 4.177 3.960 -0.249 0.000 0.271 9 G HA3 0.366 4.177 3.960 -0.249 0.000 0.271 9 G C 0.811 175.740 174.900 0.048 0.000 1.236 9 G CA 0.273 45.393 45.100 0.035 0.000 0.958 9 G HN 0.902 nan 8.290 nan 0.000 0.512 10 S N -1.319 114.416 115.700 0.059 0.000 2.348 10 S HA -0.213 4.108 4.470 -0.249 0.000 0.221 10 S C 2.112 176.786 174.600 0.123 0.000 1.033 10 S CA 1.769 60.010 58.200 0.068 0.000 1.010 10 S CB -0.461 62.772 63.200 0.055 0.000 0.891 10 S HN 0.699 nan 8.310 nan 0.000 0.442 11 H N 0.892 119.998 119.070 0.060 0.000 2.456 11 H HA 0.079 4.486 4.556 -0.248 0.000 0.296 11 H C 1.819 177.217 175.328 0.118 0.000 1.079 11 H CA 1.311 57.440 56.048 0.135 0.000 1.322 11 H CB -0.551 29.332 29.762 0.201 0.000 1.388 11 H HN 0.224 nan 8.280 nan 0.000 0.538 12 V N 1.178 121.079 119.914 -0.022 0.000 2.407 12 V HA -0.222 3.749 4.120 -0.249 0.000 0.248 12 V C 2.232 178.085 176.094 -0.402 0.000 1.055 12 V CA 2.049 64.108 62.300 -0.402 0.000 1.049 12 V CB -0.506 31.208 31.823 -0.182 0.000 0.662 12 V HN 0.648 nan 8.190 nan 0.000 0.455 13 I N -2.052 118.405 120.570 -0.188 0.000 4.082 13 I HA 0.352 4.372 4.170 -0.249 0.000 0.337 13 I C 0.429 176.450 176.117 -0.161 0.000 1.352 13 I CA -0.071 61.112 61.300 -0.195 0.000 1.097 13 I CB 0.276 38.180 38.000 -0.161 0.000 1.048 13 I HN 0.297 nan 8.210 nan 0.000 0.393 14 S N -0.145 115.519 115.700 -0.059 0.000 2.549 14 S HA 0.562 4.883 4.470 -0.249 0.000 0.280 14 S C -0.530 174.147 174.600 0.129 0.000 1.109 14 S CA -0.860 57.343 58.200 0.005 0.000 0.905 14 S CB 2.378 65.588 63.200 0.018 0.000 1.081 14 S HN 0.117 nan 8.310 nan 0.000 0.477 15 E N 1.436 121.701 120.200 0.109 0.000 2.602 15 E HA 0.192 4.393 4.350 -0.249 0.000 0.255 15 E C 1.146 177.808 176.600 0.104 0.000 1.268 15 E CA -0.456 56.037 56.400 0.155 0.000 1.007 15 E CB 0.449 30.222 29.700 0.122 0.000 1.208 15 E HN 0.952 nan 8.360 nan 0.000 0.584 16 E N 0.117 120.360 120.200 0.072 0.000 2.208 16 E HA -0.104 4.097 4.350 -0.249 0.000 0.193 16 E C 0.680 177.299 176.600 0.031 0.000 0.988 16 E CA 0.922 57.333 56.400 0.019 0.000 0.828 16 E CB 0.065 29.759 29.700 -0.010 0.000 0.763 16 E HN 0.204 nan 8.360 nan 0.000 0.478 17 N N 0.380 119.126 118.700 0.077 0.000 2.171 17 N HA 0.057 4.648 4.740 -0.249 0.000 0.212 17 N C -0.202 175.393 175.510 0.142 0.000 1.184 17 N CA 0.926 54.051 53.050 0.126 0.000 0.888 17 N CB 1.607 40.162 38.487 0.114 0.000 1.038 17 N HN 0.349 nan 8.380 nan 0.000 0.517 18 T N -2.685 111.940 114.554 0.119 0.000 2.812 18 T HA 0.572 4.773 4.350 -0.249 0.000 0.294 18 T C -0.591 174.156 174.700 0.078 0.000 1.159 18 T CA -0.740 61.438 62.100 0.129 0.000 1.008 18 T CB 1.286 70.244 68.868 0.150 0.000 1.289 18 T HN -0.157 nan 8.240 nan 0.000 0.514 19 L N 1.652 122.897 121.223 0.037 0.000 2.375 19 L HA 0.516 4.706 4.340 -0.249 0.000 0.271 19 L C 0.720 177.474 176.870 -0.194 0.000 1.107 19 L CA -0.802 53.936 54.840 -0.171 0.000 0.806 19 L CB 1.601 43.395 42.059 -0.440 0.000 1.146 19 L HN 0.840 nan 8.230 nan 0.000 0.447 20 S N 1.551 117.116 115.700 -0.224 0.000 2.681 20 S HA 0.218 4.539 4.470 -0.249 0.000 0.313 20 S C 0.964 175.434 174.600 -0.217 0.000 1.137 20 S CA -0.474 57.644 58.200 -0.136 0.000 1.045 20 S CB -0.200 62.926 63.200 -0.123 0.000 1.208 20 S HN 0.440 nan 8.310 nan 0.000 0.523 21 F N 2.586 122.511 119.950 -0.041 0.000 2.171 21 F HA -0.037 4.341 4.527 -0.249 0.000 0.300 21 F C 2.370 178.148 175.800 -0.037 0.000 1.090 21 F CA 1.482 59.453 58.000 -0.047 0.000 1.293 21 F CB -0.209 38.775 39.000 -0.027 0.000 1.013 21 F HN 0.578 nan 8.300 nan 0.000 0.486 22 E N 0.464 120.745 120.200 0.135 0.000 2.070 22 E HA -0.250 3.951 4.350 -0.249 0.000 0.197 22 E C 2.352 178.955 176.600 0.006 0.000 1.004 22 E CA 1.537 57.977 56.400 0.066 0.000 0.805 22 E CB -0.013 29.718 29.700 0.051 0.000 0.744 22 E HN 0.354 nan 8.360 nan 0.000 0.451 23 R N -0.194 120.267 120.500 -0.064 0.000 2.119 23 R HA -0.019 4.172 4.340 -0.249 0.000 0.222 23 R C 2.591 178.831 176.300 -0.100 0.000 1.088 23 R CA 0.609 56.633 56.100 -0.126 0.000 0.984 23 R CB -0.143 29.996 30.300 -0.268 0.000 0.884 23 R HN 0.269 nan 8.270 nan 0.000 0.447 24 L N 0.894 122.041 121.223 -0.127 0.000 2.027 24 L HA -0.180 4.011 4.340 -0.249 0.000 0.206 24 L C 2.346 179.214 176.870 -0.003 0.000 1.074 24 L CA 1.511 56.273 54.840 -0.131 0.000 0.745 24 L CB -0.279 41.588 42.059 -0.319 0.000 0.898 24 L HN 0.099 nan 8.230 nan 0.000 0.433 25 K N -0.183 120.246 120.400 0.048 0.000 2.044 25 K HA -0.190 3.981 4.320 -0.249 0.000 0.210 25 K C 1.923 178.600 176.600 0.128 0.000 1.049 25 K CA 1.659 58.017 56.287 0.118 0.000 0.927 25 K CB -0.214 32.360 32.500 0.123 0.000 0.713 25 K HN 0.282 nan 8.250 nan 0.000 0.443 26 N N 1.073 119.823 118.700 0.083 0.000 2.120 26 N HA -0.158 4.433 4.740 -0.249 0.000 0.188 26 N C 1.750 177.333 175.510 0.121 0.000 1.024 26 N CA 0.828 53.928 53.050 0.083 0.000 0.852 26 N CB -0.298 38.209 38.487 0.032 0.000 1.003 26 N HN 0.078 nan 8.380 nan 0.000 0.424 27 L N 0.805 122.094 121.223 0.111 0.000 2.046 27 L HA -0.048 4.143 4.340 -0.249 0.000 0.208 27 L C 1.964 178.929 176.870 0.158 0.000 1.077 27 L CA 1.304 56.243 54.840 0.166 0.000 0.747 27 L CB -0.550 41.581 42.059 0.119 0.000 0.896 27 L HN -0.111 nan 8.230 nan 0.000 0.432 28 V N 0.139 120.139 119.914 0.144 0.000 2.427 28 V HA -0.237 3.734 4.120 -0.249 0.000 0.248 28 V C 2.815 178.893 176.094 -0.027 0.000 1.051 28 V CA 1.484 63.857 62.300 0.121 0.000 1.048 28 V CB -1.222 30.734 31.823 0.222 0.000 0.666 28 V HN 0.617 nan 8.190 nan 0.000 0.456 29 A N -0.303 122.538 122.820 0.035 0.000 1.902 29 A HA -0.247 3.924 4.320 -0.249 0.000 0.217 29 A C 2.131 179.659 177.584 -0.093 0.000 1.181 29 A CA 1.979 53.921 52.037 -0.157 0.000 0.623 29 A CB -0.690 18.404 19.000 0.156 0.000 0.818 29 A HN 0.500 nan 8.150 nan 0.000 0.443 30 F N 0.702 120.593 119.950 -0.099 0.000 2.102 30 F HA -0.107 4.264 4.527 -0.260 0.000 0.298 30 F C 1.893 177.648 175.800 -0.074 0.000 1.105 30 F CA 1.345 59.310 58.000 -0.058 0.000 1.239 30 F CB -0.730 38.268 39.000 -0.003 0.000 0.991 30 F HN 0.145 nan 8.300 nan 0.000 0.474 31 L N -0.148 120.972 121.223 -0.172 0.000 2.083 31 L HA -0.194 3.997 4.340 -0.249 0.000 0.209 31 L C 2.772 179.511 176.870 -0.219 0.000 1.083 31 L CA 1.182 55.865 54.840 -0.261 0.000 0.752 31 L CB -1.198 40.764 42.059 -0.162 0.000 0.899 31 L HN 0.205 nan 8.230 nan 0.000 0.433 32 A N 0.064 122.707 122.820 -0.295 0.000 1.908 32 A HA -0.232 3.939 4.320 -0.249 0.000 0.218 32 A C 2.353 179.812 177.584 -0.210 0.000 1.181 32 A CA 1.767 53.592 52.037 -0.353 0.000 0.627 32 A CB -0.333 18.122 19.000 -0.910 0.000 0.818 32 A HN 0.324 nan 8.150 nan 0.000 0.445 33 K N -0.616 119.689 120.400 -0.158 0.000 2.057 33 K HA 0.070 4.241 4.320 -0.249 0.000 0.206 33 K C 0.685 177.278 176.600 -0.012 0.000 1.050 33 K CA 0.322 56.587 56.287 -0.036 0.000 0.935 33 K CB -0.397 32.145 32.500 0.070 0.000 0.715 33 K HN 0.434 nan 8.250 nan 0.000 0.439 37 K N -0.323 119.988 120.400 -0.148 0.000 2.313 37 K HA 0.191 4.362 4.320 -0.249 0.000 0.197 37 K C -0.101 176.195 176.600 -0.506 0.000 1.061 37 K CA 0.507 56.574 56.287 -0.368 0.000 0.980 37 K CB 0.703 32.889 32.500 -0.523 0.000 0.888 37 K HN -0.113 nan 8.250 nan 0.000 0.502 38 Y N 0.902 121.178 120.300 -0.040 0.000 2.633 38 Y HA 0.315 4.824 4.550 -0.069 0.000 0.339 38 Y C -0.697 175.181 175.900 -0.037 0.000 1.045 38 Y CA -1.297 56.781 58.100 -0.036 0.000 1.098 38 Y CB 1.414 39.850 38.460 -0.040 0.000 1.296 38 Y HN -0.157 nan 8.280 nan 0.000 0.494 39 E N 1.138 121.432 120.200 0.158 0.000 2.259 39 E HA 0.426 4.627 4.350 -0.249 0.000 0.281 39 E C -1.302 175.334 176.600 0.061 0.000 1.037 39 E CA -0.371 56.075 56.400 0.077 0.000 0.854 39 E CB 1.264 30.997 29.700 0.055 0.000 1.051 39 E HN 0.203 nan 8.360 nan 0.000 0.409 40 V N 5.222 125.146 119.914 0.017 0.000 2.540 40 V HA 0.397 4.368 4.120 -0.249 0.000 0.302 40 V C -0.243 175.831 176.094 -0.034 0.000 1.035 40 V CA -0.650 61.637 62.300 -0.022 0.000 0.873 40 V CB 1.490 33.281 31.823 -0.054 0.000 0.992 40 V HN 0.571 nan 8.190 nan 0.000 0.428 41 I N 5.198 125.751 120.570 -0.027 0.000 2.406 41 I HA 0.437 4.458 4.170 -0.249 0.000 0.290 41 I C -0.816 175.277 176.117 -0.040 0.000 0.999 41 I CA -0.723 60.565 61.300 -0.020 0.000 1.124 41 I CB 1.903 39.931 38.000 0.046 0.000 1.289 41 I HN 0.417 nan 8.210 nan 0.000 0.441 42 L N 8.357 129.535 121.223 -0.075 0.000 2.295 42 L HA 0.558 4.749 4.340 -0.249 0.000 0.285 42 L C -0.775 176.053 176.870 -0.070 0.000 1.035 42 L CA -0.260 54.517 54.840 -0.104 0.000 0.806 42 L CB 1.556 43.492 42.059 -0.205 0.000 1.214 42 L HN 0.300 nan 8.230 nan 0.000 0.426 43 V N 4.509 124.401 119.914 -0.036 0.000 2.357 43 V HA 0.480 4.450 4.120 -0.249 0.000 0.284 43 V C 0.193 176.278 176.094 -0.015 0.000 1.018 43 V CA -0.424 61.872 62.300 -0.006 0.000 0.841 43 V CB 1.266 33.107 31.823 0.029 0.000 0.991 43 V HN 0.879 nan 8.190 nan 0.000 0.437 44 T N 3.338 117.884 114.554 -0.014 0.000 2.888 44 T HA 0.606 4.807 4.350 -0.249 0.000 0.284 44 T C 0.027 174.759 174.700 0.053 0.000 1.017 44 T CA -0.031 62.091 62.100 0.035 0.000 1.022 44 T CB 1.871 70.787 68.868 0.081 0.000 1.013 44 T HN 0.764 nan 8.240 nan 0.000 0.465 45 S N 1.999 117.736 115.700 0.061 0.000 2.721 45 S HA 0.706 5.027 4.470 -0.249 0.000 0.296 45 S C 0.773 175.408 174.600 0.059 0.000 1.093 45 S CA 0.421 58.651 58.200 0.050 0.000 0.959 45 S CB 0.382 63.600 63.200 0.031 0.000 1.301 45 S HN 1.958 nan 8.310 nan 0.000 0.550 46 A N -1.114 121.732 122.820 0.044 0.000 3.168 46 A HA -0.094 4.076 4.320 -0.249 0.000 0.249 46 A C 1.445 179.057 177.584 0.048 0.000 1.280 46 A CA 1.477 53.535 52.037 0.035 0.000 1.128 46 A CB -2.553 16.450 19.000 0.005 0.000 1.160 46 A HN 1.610 nan 8.150 nan 0.000 0.900 47 A N -0.317 122.540 122.820 0.062 0.000 1.933 47 A HA 0.070 4.240 4.320 -0.249 0.000 0.218 47 A C 1.892 179.529 177.584 0.089 0.000 1.175 47 A CA 1.833 53.918 52.037 0.079 0.000 0.628 47 A CB -0.477 18.567 19.000 0.073 0.000 0.814 47 A HN 1.037 nan 8.150 nan 0.000 0.444 48 I N -0.259 120.354 120.570 0.072 0.000 2.202 48 I HA -0.218 3.802 4.170 -0.249 0.000 0.242 48 I C 2.699 178.876 176.117 0.100 0.000 1.091 48 I CA 1.408 62.754 61.300 0.076 0.000 1.368 48 I CB -0.249 37.781 38.000 0.050 0.000 1.058 48 I HN 0.228 nan 8.210 nan 0.000 0.410 49 S N 0.882 116.630 115.700 0.080 0.000 2.359 49 S HA -0.233 4.087 4.470 -0.249 0.000 0.224 49 S C 2.279 176.970 174.600 0.151 0.000 1.035 49 S CA 1.453 59.711 58.200 0.095 0.000 1.018 49 S CB -0.547 62.687 63.200 0.057 0.000 0.876 49 S HN 0.552 nan 8.310 nan 0.000 0.448 50 A N 1.636 124.544 122.820 0.148 0.000 1.883 50 A HA 0.029 4.200 4.320 -0.249 0.000 0.217 50 A C 2.389 180.108 177.584 0.226 0.000 1.186 50 A CA 1.836 54.021 52.037 0.247 0.000 0.624 50 A CB -1.540 17.621 19.000 0.267 0.000 0.822 50 A HN 0.532 nan 8.150 nan 0.000 0.444 51 G N -1.787 107.114 108.800 0.169 0.000 2.422 51 G HA2 -0.306 3.504 3.960 -0.249 0.000 0.218 51 G HA3 -0.306 3.504 3.960 -0.249 0.000 0.218 51 G C 1.584 176.534 174.900 0.084 0.000 1.146 51 G CA 1.159 46.323 45.100 0.106 0.000 0.769 51 G HN 0.742 nan 8.290 nan 0.000 0.547 52 H N 1.178 120.271 119.070 0.037 0.000 2.421 52 H HA -0.129 4.277 4.556 -0.249 0.000 0.298 52 H C 2.772 178.109 175.328 0.016 0.000 1.087 52 H CA 1.896 57.959 56.048 0.024 0.000 1.330 52 H CB -0.099 29.681 29.762 0.030 0.000 1.388 52 H HN 0.475 nan 8.280 nan 0.000 0.526 53 T N -1.305 113.282 114.554 0.054 0.000 2.929 53 T HA -0.072 4.129 4.350 -0.249 0.000 0.271 53 T C 1.688 176.321 174.700 -0.112 0.000 1.085 53 T CA 0.812 62.906 62.100 -0.010 0.000 1.125 53 T CB 0.065 68.974 68.868 0.068 0.000 0.874 53 T HN 0.175 nan 8.240 nan 0.000 0.494 54 K N -0.003 120.317 120.400 -0.133 0.000 2.308 54 K HA 0.393 4.564 4.320 -0.249 0.000 0.197 54 K C 0.154 176.674 176.600 -0.133 0.000 1.049 54 K CA 0.068 56.261 56.287 -0.156 0.000 0.991 54 K CB 0.240 32.640 32.500 -0.167 0.000 0.836 54 K HN 0.391 nan 8.250 nan 0.000 0.500 55 L N 1.772 122.907 121.223 -0.147 0.000 2.491 55 L HA 0.284 4.474 4.340 -0.249 0.000 0.267 55 L C -1.498 175.218 176.870 -0.256 0.000 0.971 55 L CA -0.416 54.339 54.840 -0.143 0.000 0.857 55 L CB 1.938 43.955 42.059 -0.070 0.000 1.226 55 L HN -0.167 nan 8.230 nan 0.000 0.408 56 D N 5.874 126.108 120.400 -0.276 0.000 2.558 56 D HA 0.296 4.787 4.640 -0.249 0.000 0.221 56 D C -0.419 175.823 176.300 -0.096 0.000 1.143 56 D CA 0.120 53.902 54.000 -0.363 0.000 1.010 56 D CB -0.209 40.458 40.800 -0.223 0.000 1.068 56 D HN 0.518 nan 8.370 nan 0.000 0.511 57 I N -1.438 119.137 120.570 0.009 0.000 2.740 57 I HA 0.533 4.554 4.170 -0.249 0.000 0.303 57 I C 0.038 176.266 176.117 0.186 0.000 1.044 57 I CA -1.327 60.027 61.300 0.089 0.000 1.064 57 I CB 1.846 39.878 38.000 0.053 0.000 1.249 57 I HN -0.188 nan 8.210 nan 0.000 0.433 58 D N 2.216 122.684 120.400 0.115 0.000 2.423 58 D HA 0.127 4.618 4.640 -0.249 0.000 0.238 58 D C 0.635 176.969 176.300 0.057 0.000 1.142 58 D CA 0.171 54.220 54.000 0.082 0.000 0.884 58 D CB 0.982 41.810 40.800 0.046 0.000 1.199 58 D HN 0.539 nan 8.370 nan 0.000 0.438 59 R N 1.882 122.387 120.500 0.009 0.000 2.334 59 R HA 0.091 4.282 4.340 -0.249 0.000 0.216 59 R C 1.567 177.869 176.300 0.003 0.000 0.905 59 R CA 0.106 56.203 56.100 -0.005 0.000 1.064 59 R CB 0.323 30.582 30.300 -0.068 0.000 1.046 59 R HN 0.404 nan 8.270 nan 0.000 0.508 60 K N 0.649 121.053 120.400 0.006 0.000 2.025 60 K HA -0.062 4.109 4.320 -0.249 0.000 0.207 60 K C 0.917 177.526 176.600 0.016 0.000 1.049 60 K CA 0.616 56.909 56.287 0.010 0.000 0.933 60 K CB -0.070 32.434 32.500 0.008 0.000 0.714 60 K HN 0.053 nan 8.250 nan 0.000 0.438 61 N N 1.710 120.420 118.700 0.017 0.000 2.483 61 N HA -0.084 4.507 4.740 -0.249 0.000 0.264 61 N C 0.890 176.413 175.510 0.021 0.000 1.197 61 N CA -0.015 53.045 53.050 0.017 0.000 0.927 61 N CB 1.064 39.561 38.487 0.017 0.000 1.065 61 N HN -0.019 nan 8.380 nan 0.000 0.461 62 L N 6.114 127.349 121.223 0.020 0.000 2.042 62 L HA -0.102 4.089 4.340 -0.249 0.000 0.210 62 L C 1.981 178.865 176.870 0.023 0.000 1.076 62 L CA 1.663 56.517 54.840 0.024 0.000 0.749 62 L CB -0.266 41.806 42.059 0.021 0.000 0.893 62 L HN 0.702 nan 8.230 nan 0.000 0.432 63 I N -0.349 120.233 120.570 0.019 0.000 2.394 63 I HA -0.260 3.760 4.170 -0.249 0.000 0.251 63 I C 1.952 178.083 176.117 0.023 0.000 1.136 63 I CA 0.930 62.241 61.300 0.019 0.000 1.425 63 I CB -0.577 37.431 38.000 0.014 0.000 1.079 63 I HN 0.355 nan 8.210 nan 0.000 0.425 64 N N 1.327 120.042 118.700 0.026 0.000 2.104 64 N HA -0.171 4.420 4.740 -0.249 0.000 0.190 64 N C 1.712 177.246 175.510 0.042 0.000 1.024 64 N CA 1.242 54.313 53.050 0.035 0.000 0.853 64 N CB -0.222 38.289 38.487 0.039 0.000 1.008 64 N HN 0.335 nan 8.380 nan 0.000 0.424 65 K N 0.746 121.168 120.400 0.037 0.000 2.057 65 K HA -0.108 4.063 4.320 -0.249 0.000 0.207 65 K C 2.000 178.624 176.600 0.040 0.000 1.049 65 K CA 1.083 57.394 56.287 0.040 0.000 0.931 65 K CB -0.183 32.338 32.500 0.034 0.000 0.714 65 K HN 0.367 nan 8.250 nan 0.000 0.440 66 Q N 0.457 120.277 119.800 0.033 0.000 2.096 66 Q HA -0.160 4.031 4.340 -0.249 0.000 0.204 66 Q C 2.218 178.237 176.000 0.032 0.000 0.982 66 Q CA 1.495 57.316 55.803 0.030 0.000 0.850 66 Q CB -0.193 28.559 28.738 0.023 0.000 0.901 66 Q HN 0.102 nan 8.270 nan 0.000 0.422 67 V N 1.071 121.004 119.914 0.032 0.000 2.295 67 V HA -0.253 3.718 4.120 -0.249 0.000 0.246 67 V C 2.197 178.314 176.094 0.040 0.000 1.049 67 V CA 1.529 63.847 62.300 0.031 0.000 1.024 67 V CB -0.491 31.348 31.823 0.027 0.000 0.648 67 V HN 0.344 nan 8.190 nan 0.000 0.447 68 L N 0.041 121.295 121.223 0.052 0.000 2.083 68 L HA -0.161 4.030 4.340 -0.249 0.000 0.209 68 L C 2.713 179.625 176.870 0.070 0.000 1.083 68 L CA 1.525 56.406 54.840 0.068 0.000 0.752 68 L CB -0.781 41.335 42.059 0.094 0.000 0.899 68 L HN 0.369 nan 8.230 nan 0.000 0.433 69 A N 0.018 122.874 122.820 0.060 0.000 1.933 69 A HA -0.156 4.015 4.320 -0.249 0.000 0.218 69 A C 2.533 180.152 177.584 0.059 0.000 1.175 69 A CA 1.665 53.738 52.037 0.060 0.000 0.628 69 A CB -0.632 18.396 19.000 0.048 0.000 0.814 69 A HN 0.400 nan 8.150 nan 0.000 0.444 70 A N -0.233 122.615 122.820 0.048 0.000 1.933 70 A HA -0.050 4.120 4.320 -0.249 0.000 0.218 70 A C 2.092 179.707 177.584 0.051 0.000 1.175 70 A CA 1.538 53.600 52.037 0.043 0.000 0.628 70 A CB -0.529 18.489 19.000 0.031 0.000 0.814 70 A HN 0.493 nan 8.150 nan 0.000 0.444 71 I N -0.746 119.855 120.570 0.051 0.000 2.353 71 I HA -0.098 3.923 4.170 -0.249 0.000 0.248 71 I C 2.571 178.743 176.117 0.092 0.000 1.119 71 I CA 1.070 62.401 61.300 0.052 0.000 1.417 71 I CB -0.298 37.718 38.000 0.028 0.000 1.078 71 I HN 0.381 nan 8.210 nan 0.000 0.421 72 G N -0.374 108.494 108.800 0.112 0.000 2.453 72 G HA2 -0.215 3.596 3.960 -0.249 0.000 0.215 72 G HA3 -0.215 3.596 3.960 -0.249 0.000 0.215 72 G C 1.495 176.505 174.900 0.182 0.000 1.147 72 G CA 0.354 45.560 45.100 0.177 0.000 0.802 72 G HN 0.247 nan 8.290 nan 0.000 0.535 73 Q N 1.558 121.431 119.800 0.122 0.000 2.014 73 Q HA -0.088 4.103 4.340 -0.249 0.000 0.207 73 Q C 0.123 176.188 176.000 0.108 0.000 0.993 73 Q CA 2.441 58.304 55.803 0.100 0.000 0.850 73 Q CB -1.061 27.720 28.738 0.072 0.000 0.916 73 Q HN 0.396 nan 8.270 nan 0.000 0.417 74 P HA -0.136 nan 4.420 nan 0.000 0.217 74 P C 1.164 178.559 177.300 0.158 0.000 1.150 74 P CA 1.086 64.255 63.100 0.114 0.000 0.832 74 P CB -0.352 31.409 31.700 0.101 0.000 0.787 75 F N 1.129 121.106 119.950 0.046 0.000 2.134 75 F HA -0.129 4.250 4.527 -0.247 0.000 0.299 75 F C 2.077 177.906 175.800 0.049 0.000 1.097 75 F CA 0.906 58.934 58.000 0.047 0.000 1.264 75 F CB -1.157 37.868 39.000 0.041 0.000 1.001 75 F HN -0.254 nan 8.300 nan 0.000 0.479 76 L N 0.382 121.521 121.223 -0.141 0.000 2.042 76 L HA -0.204 3.987 4.340 -0.249 0.000 0.210 76 L C 2.174 178.996 176.870 -0.080 0.000 1.076 76 L CA 1.646 56.350 54.840 -0.226 0.000 0.749 76 L CB -0.893 41.152 42.059 -0.024 0.000 0.893 76 L HN 0.140 nan 8.230 nan 0.000 0.432 77 I N -0.387 120.214 120.570 0.051 0.000 2.226 77 I HA -0.242 3.779 4.170 -0.249 0.000 0.245 77 I C 2.762 178.917 176.117 0.063 0.000 1.100 77 I CA 1.656 63.030 61.300 0.122 0.000 1.374 77 I CB -1.722 36.326 38.000 0.079 0.000 1.057 77 I HN 0.540 nan 8.210 nan 0.000 0.413 78 S N 0.932 116.628 115.700 -0.007 0.000 2.383 78 S HA -0.129 4.192 4.470 -0.249 0.000 0.229 78 S C 2.112 176.674 174.600 -0.064 0.000 1.030 78 S CA 1.423 59.618 58.200 -0.008 0.000 1.002 78 S CB -1.018 62.209 63.200 0.044 0.000 0.829 78 S HN 0.225 nan 8.310 nan 0.000 0.467 79 V N 0.661 120.432 119.914 -0.238 0.000 2.343 79 V HA -0.151 3.820 4.120 -0.249 0.000 0.247 79 V C 2.303 178.330 176.094 -0.113 0.000 1.051 79 V CA 2.000 64.163 62.300 -0.227 0.000 1.036 79 V CB -1.139 30.404 31.823 -0.467 0.000 0.654 79 V HN 0.541 nan 8.190 nan 0.000 0.451 80 Y N 0.597 120.845 120.300 -0.087 0.000 2.181 80 Y HA -0.201 4.200 4.550 -0.248 0.000 0.288 80 Y C 2.695 178.598 175.900 0.004 0.000 1.146 80 Y CA 1.697 59.776 58.100 -0.034 0.000 1.164 80 Y CB -0.255 38.179 38.460 -0.042 0.000 0.982 80 Y HN 0.295 nan 8.280 nan 0.000 0.515 81 N N 0.367 119.160 118.700 0.154 0.000 2.188 81 N HA -0.168 4.423 4.740 -0.249 0.000 0.184 81 N C 1.691 177.251 175.510 0.084 0.000 1.018 81 N CA 1.670 54.782 53.050 0.103 0.000 0.858 81 N CB -0.336 38.194 38.487 0.071 0.000 0.989 81 N HN 0.651 nan 8.380 nan 0.000 0.426 82 E N 0.855 121.094 120.200 0.066 0.000 2.106 82 E HA -0.101 4.099 4.350 -0.249 0.000 0.192 82 E C 1.933 178.572 176.600 0.065 0.000 0.984 82 E CA 0.765 57.197 56.400 0.054 0.000 0.806 82 E CB -0.468 29.258 29.700 0.044 0.000 0.750 82 E HN 0.275 nan 8.360 nan 0.000 0.458 83 L N 0.520 121.802 121.223 0.098 0.000 2.109 83 L HA -0.067 4.124 4.340 -0.249 0.000 0.207 83 L C 2.593 179.584 176.870 0.202 0.000 1.086 83 L CA 0.664 55.585 54.840 0.135 0.000 0.760 83 L CB -0.309 41.842 42.059 0.154 0.000 0.910 83 L HN 0.164 nan 8.230 nan 0.000 0.437 84 L N -0.185 121.167 121.223 0.214 0.000 2.141 84 L HA -0.134 4.057 4.340 -0.249 0.000 0.209 84 L C 2.850 179.838 176.870 0.196 0.000 1.094 84 L CA 0.823 55.821 54.840 0.263 0.000 0.763 84 L CB -0.633 41.532 42.059 0.176 0.000 0.908 84 L HN 0.223 nan 8.230 nan 0.000 0.437 85 A N 0.212 123.090 122.820 0.098 0.000 2.032 85 A HA -0.289 3.882 4.320 -0.249 0.000 0.221 85 A C 2.357 179.920 177.584 -0.034 0.000 1.165 85 A CA 1.999 54.058 52.037 0.038 0.000 0.645 85 A CB -0.492 18.520 19.000 0.020 0.000 0.807 85 A HN 0.375 nan 8.150 nan 0.000 0.453 86 K N -1.420 118.903 120.400 -0.129 0.000 2.211 86 K HA -0.123 4.048 4.320 -0.249 0.000 0.204 86 K C 0.304 176.557 176.600 -0.579 0.000 1.047 86 K CA 1.514 57.554 56.287 -0.411 0.000 0.935 86 K CB -0.217 31.892 32.500 -0.652 0.000 0.728 86 K HN 0.506 nan 8.250 nan 0.000 0.452 87 F N 0.767 120.736 119.950 0.031 0.000 2.668 87 F HA 0.278 4.662 4.527 -0.239 0.000 0.301 87 F C -0.062 175.751 175.800 0.022 0.000 1.106 87 F CA -0.674 57.343 58.000 0.028 0.000 1.289 87 F CB 0.313 39.333 39.000 0.034 0.000 1.006 87 F HN -0.028 nan 8.300 nan 0.000 0.535 88 N N 1.210 119.976 118.700 0.110 0.000 2.735 88 N HA -0.182 4.409 4.740 -0.249 0.000 0.248 88 N C -0.619 174.947 175.510 0.093 0.000 1.083 88 N CA 0.725 53.822 53.050 0.078 0.000 0.703 88 N CB -0.793 37.729 38.487 0.059 0.000 1.005 88 N HN 0.302 nan 8.380 nan 0.000 0.550 89 K N 0.390 120.861 120.400 0.119 0.000 2.267 89 K HA 0.602 4.773 4.320 -0.249 0.000 0.246 89 K C 0.586 177.229 176.600 0.070 0.000 0.954 89 K CA -0.586 55.756 56.287 0.091 0.000 0.824 89 K CB 1.958 34.522 32.500 0.107 0.000 1.167 89 K HN 0.032 nan 8.250 nan 0.000 0.431 90 L N 0.138 121.387 121.223 0.044 0.000 2.330 90 L HA 0.627 4.818 4.340 -0.249 0.000 0.271 90 L C 0.516 177.395 176.870 0.016 0.000 1.013 90 L CA -1.019 53.840 54.840 0.032 0.000 0.816 90 L CB 2.124 44.195 42.059 0.020 0.000 1.287 90 L HN 0.697 nan 8.230 nan 0.000 0.435 91 G N -0.203 108.604 108.800 0.012 0.000 2.452 91 G HA2 0.629 4.440 3.960 -0.249 0.000 0.324 91 G HA3 0.629 4.440 3.960 -0.249 0.000 0.324 91 G C -0.877 174.010 174.900 -0.021 0.000 1.214 91 G CA -0.530 44.558 45.100 -0.020 0.000 0.947 91 G HN 0.720 nan 8.290 nan 0.000 0.478 92 G N 0.082 108.857 108.800 -0.042 0.000 2.461 92 G HA2 0.519 4.330 3.960 -0.249 0.000 0.323 92 G HA3 0.519 4.330 3.960 -0.249 0.000 0.323 92 G C -0.433 174.439 174.900 -0.045 0.000 1.229 92 G CA -0.552 44.527 45.100 -0.036 0.000 0.941 92 G HN 0.689 nan 8.290 nan 0.000 0.477 93 Q N 1.579 121.362 119.800 -0.028 0.000 2.288 93 Q HA 0.403 4.594 4.340 -0.249 0.000 0.258 93 Q C -0.764 175.219 176.000 -0.028 0.000 0.957 93 Q CA -0.348 55.441 55.803 -0.023 0.000 0.919 93 Q CB 0.726 29.463 28.738 -0.002 0.000 1.185 93 Q HN 0.284 nan 8.270 nan 0.000 0.408 94 I N 5.806 126.360 120.570 -0.027 0.000 2.447 94 I HA 0.344 4.364 4.170 -0.249 0.000 0.287 94 I C -0.665 175.451 176.117 -0.003 0.000 1.023 94 I CA -0.623 60.662 61.300 -0.024 0.000 1.083 94 I CB 1.442 39.422 38.000 -0.033 0.000 1.245 94 I HN 0.702 nan 8.210 nan 0.000 0.434 95 L N 6.807 128.026 121.223 -0.007 0.000 2.313 95 L HA 0.658 4.848 4.340 -0.249 0.000 0.283 95 L C -0.534 176.326 176.870 -0.017 0.000 1.013 95 L CA -0.515 54.325 54.840 -0.000 0.000 0.816 95 L CB 1.971 44.029 42.059 -0.002 0.000 1.236 95 L HN 0.376 nan 8.230 nan 0.000 0.419 96 L N 2.045 123.263 121.223 -0.008 0.000 2.376 96 L HA 0.721 4.912 4.340 -0.249 0.000 0.258 96 L C -0.173 176.674 176.870 -0.038 0.000 1.013 96 L CA -0.569 54.236 54.840 -0.058 0.000 0.822 96 L CB 2.769 44.801 42.059 -0.044 0.000 1.388 96 L HN 0.628 nan 8.230 nan 0.000 0.413 97 T N -3.131 111.370 114.554 -0.089 0.000 2.916 97 T HA 0.411 4.612 4.350 -0.249 0.000 0.292 97 T C 0.897 175.581 174.700 -0.027 0.000 1.064 97 T CA -0.066 62.007 62.100 -0.045 0.000 1.011 97 T CB 1.731 70.566 68.868 -0.054 0.000 1.152 97 T HN 0.665 nan 8.240 nan 0.000 0.510 98 G N 0.920 109.703 108.800 -0.028 0.000 2.442 98 G HA2 -0.159 3.652 3.960 -0.249 0.000 0.219 98 G HA3 -0.159 3.652 3.960 -0.249 0.000 0.219 98 G C 1.348 176.213 174.900 -0.058 0.000 1.141 98 G CA 0.434 45.480 45.100 -0.091 0.000 0.763 98 G HN 0.670 nan 8.290 nan 0.000 0.554 99 K N 1.012 121.373 120.400 -0.066 0.000 2.148 99 K HA -0.036 4.135 4.320 -0.249 0.000 0.204 99 K C 1.960 178.511 176.600 -0.082 0.000 1.050 99 K CA 0.934 57.189 56.287 -0.054 0.000 0.942 99 K CB -0.534 31.939 32.500 -0.045 0.000 0.724 99 K HN 0.207 nan 8.250 nan 0.000 0.446 100 D N 0.500 120.809 120.400 -0.151 0.000 2.158 100 D HA -0.144 4.346 4.640 -0.249 0.000 0.197 100 D C 1.737 177.840 176.300 -0.327 0.000 0.995 100 D CA 0.963 54.810 54.000 -0.256 0.000 0.846 100 D CB -0.280 40.296 40.800 -0.373 0.000 0.941 100 D HN 0.219 nan 8.370 nan 0.000 0.456 101 F N 0.342 120.178 119.950 -0.189 0.000 2.502 101 F HA -0.070 4.308 4.527 -0.249 0.000 0.298 101 F C 2.030 177.602 175.800 -0.379 0.000 1.111 101 F CA 0.374 58.159 58.000 -0.358 0.000 1.445 101 F CB 0.089 38.946 39.000 -0.238 0.000 1.081 101 F HN -0.154 nan 8.300 nan 0.000 0.558 102 D N -0.385 119.999 120.400 -0.026 0.000 2.317 102 D HA -0.096 4.395 4.640 -0.249 0.000 0.211 102 D C 0.866 177.140 176.300 -0.045 0.000 0.966 102 D CA 0.402 54.398 54.000 -0.007 0.000 0.876 102 D CB 0.124 40.943 40.800 0.031 0.000 0.927 102 D HN -0.008 nan 8.370 nan 0.000 0.519 103 S N -0.261 115.388 115.700 -0.084 0.000 2.430 103 S HA 0.233 4.553 4.470 -0.249 0.000 0.289 103 S C 1.106 175.656 174.600 -0.083 0.000 1.143 103 S CA -0.691 57.468 58.200 -0.068 0.000 1.067 103 S CB 0.666 63.828 63.200 -0.063 0.000 0.964 103 S HN 0.111 nan 8.310 nan 0.000 0.485 104 R N 3.510 123.981 120.500 -0.048 0.000 2.091 104 R HA -0.119 4.072 4.340 -0.249 0.000 0.238 104 R C 2.182 178.442 176.300 -0.067 0.000 1.136 104 R CA 1.658 57.734 56.100 -0.040 0.000 0.959 104 R CB -0.228 30.067 30.300 -0.010 0.000 0.856 104 R HN 0.644 nan 8.270 nan 0.000 0.437 105 K N 0.524 120.884 120.400 -0.067 0.000 2.026 105 K HA -0.115 4.056 4.320 -0.249 0.000 0.208 105 K C 2.106 178.652 176.600 -0.090 0.000 1.048 105 K CA 1.418 57.641 56.287 -0.108 0.000 0.929 105 K CB -0.089 32.397 32.500 -0.024 0.000 0.713 105 K HN 0.158 nan 8.250 nan 0.000 0.439 106 A N 0.457 123.264 122.820 -0.021 0.000 1.898 106 A HA -0.120 4.051 4.320 -0.249 0.000 0.216 106 A C 2.170 179.736 177.584 -0.030 0.000 1.181 106 A CA 2.112 54.151 52.037 0.003 0.000 0.620 106 A CB -0.979 17.984 19.000 -0.061 0.000 0.819 106 A HN 0.425 nan 8.150 nan 0.000 0.442 107 T N -0.178 114.328 114.554 -0.079 0.000 2.746 107 T HA -0.150 4.051 4.350 -0.249 0.000 0.267 107 T C 2.031 176.795 174.700 0.105 0.000 1.039 107 T CA 1.885 63.980 62.100 -0.008 0.000 1.142 107 T CB -0.174 68.653 68.868 -0.068 0.000 0.866 107 T HN 0.556 nan 8.240 nan 0.000 0.444 108 K N 0.653 121.049 120.400 -0.008 0.000 2.025 108 K HA -0.130 4.041 4.320 -0.249 0.000 0.207 108 K C 2.189 178.756 176.600 -0.055 0.000 1.049 108 K CA 1.384 57.644 56.287 -0.045 0.000 0.933 108 K CB -0.393 32.014 32.500 -0.156 0.000 0.714 108 K HN 0.393 nan 8.250 nan 0.000 0.438 109 H N -0.219 118.858 119.070 0.012 0.000 2.352 109 H HA -0.045 4.362 4.556 -0.249 0.000 0.299 109 H C 1.898 177.207 175.328 -0.031 0.000 1.097 109 H CA 1.605 57.646 56.048 -0.012 0.000 1.311 109 H CB -0.433 29.315 29.762 -0.024 0.000 1.377 109 H HN 0.398 nan 8.280 nan 0.000 0.504 110 A N 1.014 123.891 122.820 0.094 0.000 1.898 110 A HA -0.152 4.019 4.320 -0.249 0.000 0.216 110 A C 2.428 179.908 177.584 -0.174 0.000 1.181 110 A CA 1.540 53.565 52.037 -0.020 0.000 0.620 110 A CB -0.333 18.692 19.000 0.043 0.000 0.819 110 A HN 0.312 nan 8.150 nan 0.000 0.442 111 K N -0.385 119.990 120.400 -0.043 0.000 2.097 111 K HA -0.174 3.997 4.320 -0.249 0.000 0.205 111 K C 1.694 178.246 176.600 -0.080 0.000 1.050 111 K CA 1.386 57.613 56.287 -0.099 0.000 0.938 111 K CB -0.173 32.452 32.500 0.208 0.000 0.718 111 K HN 0.410 nan 8.250 nan 0.000 0.442 112 N N 0.944 119.632 118.700 -0.020 0.000 2.043 112 N HA -0.183 4.408 4.740 -0.249 0.000 0.193 112 N C 1.673 177.162 175.510 -0.036 0.000 1.037 112 N CA 1.612 54.658 53.050 -0.007 0.000 0.851 112 N CB -0.537 37.972 38.487 0.037 0.000 1.027 112 N HN 0.271 nan 8.380 nan 0.000 0.422 113 A N 1.016 123.805 122.820 -0.052 0.000 1.877 113 A HA -0.071 4.100 4.320 -0.249 0.000 0.216 113 A C 2.405 179.925 177.584 -0.107 0.000 1.186 113 A CA 1.048 53.043 52.037 -0.069 0.000 0.620 113 A CB -0.741 18.217 19.000 -0.071 0.000 0.822 113 A HN 0.230 nan 8.150 nan 0.000 0.443 114 I N -0.126 120.334 120.570 -0.184 0.000 2.179 114 I HA -0.168 3.852 4.170 -0.249 0.000 0.242 114 I C 0.745 176.783 176.117 -0.133 0.000 1.088 114 I CA 0.568 61.737 61.300 -0.217 0.000 1.357 114 I CB -0.530 37.203 38.000 -0.444 0.000 1.051 114 I HN 0.253 nan 8.210 nan 0.000 0.409 119 N N 1.540 120.232 118.700 -0.014 0.000 2.192 119 N HA -0.059 4.532 4.740 -0.249 0.000 0.188 119 N C 1.461 176.966 175.510 -0.007 0.000 1.013 119 N CA 1.470 54.515 53.050 -0.008 0.000 0.863 119 N CB 0.002 38.484 38.487 -0.007 0.000 0.990 119 N HN 0.334 nan 8.380 nan 0.000 0.430 120 L N -1.487 119.731 121.223 -0.009 0.000 2.592 120 L HA 0.270 4.461 4.340 -0.249 0.000 0.227 120 L C 1.158 178.025 176.870 -0.004 0.000 1.127 120 L CA 0.096 54.932 54.840 -0.006 0.000 0.884 120 L CB -0.040 42.014 42.059 -0.008 0.000 1.065 120 L HN 0.205 nan 8.230 nan 0.000 0.457 121 G N 1.018 109.814 108.800 -0.006 0.000 2.143 121 G HA2 -0.293 3.518 3.960 -0.249 0.000 0.248 121 G HA3 -0.293 3.518 3.960 -0.249 0.000 0.248 121 G C 0.176 175.074 174.900 -0.005 0.000 0.991 121 G CA -0.051 45.047 45.100 -0.004 0.000 0.689 121 G HN 0.301 nan 8.290 nan 0.000 0.522 122 I N 0.190 120.753 120.570 -0.012 0.000 2.428 122 I HA 0.419 4.440 4.170 -0.249 0.000 0.289 122 I C 0.615 176.714 176.117 -0.031 0.000 1.019 122 I CA -0.988 60.303 61.300 -0.016 0.000 1.351 122 I CB 1.345 39.334 38.000 -0.019 0.000 1.412 122 I HN 0.096 nan 8.210 nan 0.000 0.513 123 L N 9.848 131.049 121.223 -0.037 0.000 2.278 123 L HA 0.451 4.642 4.340 -0.249 0.000 0.287 123 L C -2.400 174.424 176.870 -0.078 0.000 1.072 123 L CA -1.614 53.189 54.840 -0.061 0.000 0.819 123 L CB 0.232 42.247 42.059 -0.074 0.000 1.176 123 L HN 0.279 nan 8.230 nan 0.000 0.435 124 P HA 0.269 nan 4.420 nan 0.000 0.276 124 P C -1.000 176.236 177.300 -0.106 0.000 1.235 124 P CA 0.274 63.320 63.100 -0.090 0.000 0.772 124 P CB 0.513 32.154 31.700 -0.098 0.000 0.871 125 I N 4.503 125.006 120.570 -0.112 0.000 2.411 125 I HA 0.375 4.396 4.170 -0.249 0.000 0.284 125 I C 0.116 176.187 176.117 -0.076 0.000 1.012 125 I CA -0.554 60.657 61.300 -0.148 0.000 1.119 125 I CB 1.045 38.901 38.000 -0.240 0.000 1.261 125 I HN 0.121 nan 8.210 nan 0.000 0.448 126 I N 5.988 126.535 120.570 -0.038 0.000 2.437 126 I HA 0.441 4.462 4.170 -0.249 0.000 0.298 126 I C -0.049 176.082 176.117 0.023 0.000 0.984 126 I CA -0.364 60.949 61.300 0.021 0.000 1.214 126 I CB 1.567 39.626 38.000 0.099 0.000 1.365 126 I HN 0.561 nan 8.210 nan 0.000 0.469 127 N N 3.220 121.942 118.700 0.036 0.000 2.610 127 N HA 0.186 4.777 4.740 -0.249 0.000 0.264 127 N C -1.240 174.295 175.510 0.042 0.000 1.348 127 N CA -0.691 52.382 53.050 0.039 0.000 0.819 127 N CB 2.047 40.556 38.487 0.036 0.000 1.521 127 N HN 0.579 nan 8.380 nan 0.000 0.497 128 E N 0.530 120.751 120.200 0.036 0.000 2.392 128 E HA -0.015 4.186 4.350 -0.249 0.000 0.264 128 E C -0.408 176.203 176.600 0.019 0.000 1.024 128 E CA -0.248 56.168 56.400 0.026 0.000 0.903 128 E CB 0.390 30.101 29.700 0.019 0.000 0.963 128 E HN 0.312 nan 8.360 nan 0.000 0.432 129 N N 4.075 122.779 118.700 0.007 0.000 2.406 129 N HA -0.038 4.553 4.740 -0.249 0.000 0.269 129 N C -0.638 174.875 175.510 0.005 0.000 1.210 129 N CA 0.048 53.099 53.050 0.003 0.000 0.966 129 N CB 0.474 38.954 38.487 -0.011 0.000 1.293 129 N HN 0.424 nan 8.380 nan 0.000 0.491 130 D N 2.160 122.568 120.400 0.014 0.000 2.349 130 D HA 0.025 4.515 4.640 -0.249 0.000 0.224 130 D C 1.266 177.574 176.300 0.014 0.000 1.029 130 D CA 0.161 54.170 54.000 0.016 0.000 0.879 130 D CB 0.362 41.177 40.800 0.025 0.000 0.906 130 D HN 0.611 nan 8.370 nan 0.000 0.528 131 A N 0.602 123.428 122.820 0.009 0.000 1.874 131 A HA -0.083 4.088 4.320 -0.249 0.000 0.214 131 A C 2.284 179.869 177.584 0.002 0.000 1.189 131 A CA 1.691 53.732 52.037 0.007 0.000 0.615 131 A CB -0.386 18.617 19.000 0.005 0.000 0.830 131 A HN 0.296 nan 8.150 nan 0.000 0.443 132 T N -4.033 110.520 114.554 -0.003 0.000 3.014 132 T HA 0.613 4.814 4.350 -0.249 0.000 0.250 132 T C 0.467 175.162 174.700 -0.008 0.000 1.060 132 T CA 0.633 62.728 62.100 -0.008 0.000 1.040 132 T CB 0.100 68.959 68.868 -0.015 0.000 0.971 132 T HN 0.824 nan 8.240 nan 0.000 0.497 133 A N 1.102 123.918 122.820 -0.006 0.000 2.498 133 A HA 0.782 4.953 4.320 -0.249 0.000 0.298 133 A C 0.078 177.665 177.584 0.004 0.000 1.075 133 A CA -0.995 51.039 52.037 -0.005 0.000 0.714 133 A CB 1.021 20.013 19.000 -0.014 0.000 1.299 133 A HN 0.579 nan 8.150 nan 0.000 0.407 134 I N -1.874 118.702 120.570 0.009 0.000 4.442 134 I HA 0.350 4.371 4.170 -0.249 0.000 0.331 134 I C 1.124 177.259 176.117 0.030 0.000 1.364 134 I CA 0.254 61.566 61.300 0.020 0.000 1.207 134 I CB 0.463 38.476 38.000 0.022 0.000 1.298 134 I HN 0.776 nan 8.210 nan 0.000 0.463 135 E N 2.376 122.589 120.200 0.022 0.000 2.065 135 E HA -0.259 3.942 4.350 -0.249 0.000 0.201 135 E C 1.618 178.246 176.600 0.048 0.000 1.016 135 E CA 2.234 58.655 56.400 0.035 0.000 0.818 135 E CB 0.125 29.827 29.700 0.003 0.000 0.749 135 E HN 0.527 nan 8.360 nan 0.000 0.453 136 E N -0.068 120.143 120.200 0.019 0.000 2.285 136 E HA -0.105 4.096 4.350 -0.249 0.000 0.194 136 E C 2.071 178.684 176.600 0.021 0.000 0.997 136 E CA 0.272 56.676 56.400 0.006 0.000 0.845 136 E CB 0.097 29.790 29.700 -0.011 0.000 0.782 136 E HN 0.398 nan 8.360 nan 0.000 0.491 137 I N 0.621 121.213 120.570 0.036 0.000 2.353 137 I HA -0.156 3.865 4.170 -0.249 0.000 0.248 137 I C 2.370 178.533 176.117 0.076 0.000 1.119 137 I CA 0.676 62.003 61.300 0.045 0.000 1.417 137 I CB -1.040 36.985 38.000 0.041 0.000 1.078 137 I HN -0.090 nan 8.210 nan 0.000 0.421 138 V N -0.426 119.552 119.914 0.106 0.000 2.323 138 V HA -0.090 3.881 4.120 -0.249 0.000 0.244 138 V C 0.513 176.790 176.094 0.304 0.000 1.041 138 V CA 1.165 63.566 62.300 0.168 0.000 1.025 138 V CB -0.282 31.632 31.823 0.151 0.000 0.656 138 V HN 0.267 nan 8.190 nan 0.000 0.451 139 F N -1.170 118.803 119.950 0.038 0.000 2.722 139 F HA 0.631 5.010 4.527 -0.247 0.000 0.336 139 F C 0.295 176.073 175.800 -0.038 0.000 1.216 139 F CA 0.137 58.130 58.000 -0.012 0.000 1.065 139 F CB 1.456 40.450 39.000 -0.009 0.000 1.325 139 F HN 0.082 nan 8.300 nan 0.000 0.524 140 G N 3.800 112.333 108.800 -0.445 0.000 2.617 140 G HA2 -0.143 3.668 3.960 -0.249 0.000 0.197 140 G HA3 -0.143 3.668 3.960 -0.249 0.000 0.197 140 G C 0.223 174.994 174.900 -0.215 0.000 1.017 140 G CA 0.113 44.991 45.100 -0.371 0.000 0.713 140 G HN 1.004 nan 8.290 nan 0.000 0.481 141 D N 0.577 120.900 120.400 -0.129 0.000 2.708 141 D HA -0.161 4.330 4.640 -0.249 0.000 0.236 141 D C 0.916 177.181 176.300 -0.058 0.000 1.146 141 D CA 1.833 55.789 54.000 -0.072 0.000 0.662 141 D CB -1.216 39.539 40.800 -0.074 0.000 1.059 141 D HN 0.773 nan 8.370 nan 0.000 0.428 142 N N -1.082 117.584 118.700 -0.057 0.000 2.925 142 N HA -0.162 4.429 4.740 -0.249 0.000 0.244 142 N C 0.328 175.804 175.510 -0.058 0.000 1.000 142 N CA 1.123 54.148 53.050 -0.040 0.000 0.895 142 N CB -1.230 37.251 38.487 -0.010 0.000 1.119 142 N HN 0.459 nan 8.380 nan 0.000 0.569 143 D N -0.109 120.236 120.400 -0.091 0.000 2.084 143 D HA -0.067 4.424 4.640 -0.249 0.000 0.194 143 D C 1.781 178.023 176.300 -0.098 0.000 0.990 143 D CA 1.679 55.617 54.000 -0.103 0.000 0.826 143 D CB -0.287 40.428 40.800 -0.142 0.000 0.971 143 D HN 0.347 nan 8.370 nan 0.000 0.453 144 S N -0.109 115.528 115.700 -0.105 0.000 2.368 144 S HA -0.129 4.192 4.470 -0.249 0.000 0.225 144 S C 1.926 176.456 174.600 -0.117 0.000 1.030 144 S CA 0.514 58.648 58.200 -0.109 0.000 0.999 144 S CB -0.328 62.790 63.200 -0.136 0.000 0.844 144 S HN 0.118 nan 8.310 nan 0.000 0.459 145 L N 2.061 123.220 121.223 -0.107 0.000 2.079 145 L HA -0.067 4.124 4.340 -0.249 0.000 0.210 145 L C 2.579 179.431 176.870 -0.030 0.000 1.081 145 L CA 2.406 57.214 54.840 -0.054 0.000 0.752 145 L CB -0.924 41.152 42.059 0.028 0.000 0.896 145 L HN 0.556 nan 8.230 nan 0.000 0.433 146 S N -0.968 114.716 115.700 -0.027 0.000 2.383 146 S HA -0.096 4.225 4.470 -0.249 0.000 0.227 146 S C 2.129 176.696 174.600 -0.054 0.000 1.026 146 S CA 0.737 58.929 58.200 -0.012 0.000 0.981 146 S CB -0.873 62.321 63.200 -0.010 0.000 0.818 146 S HN 0.463 nan 8.310 nan 0.000 0.472 147 A N 0.880 123.648 122.820 -0.088 0.000 1.877 147 A HA 0.032 4.203 4.320 -0.249 0.000 0.216 147 A C 2.026 179.463 177.584 -0.245 0.000 1.186 147 A CA 1.389 53.361 52.037 -0.110 0.000 0.620 147 A CB -1.280 17.650 19.000 -0.117 0.000 0.822 147 A HN 0.627 nan 8.150 nan 0.000 0.443 148 Y N -0.100 119.808 120.300 -0.653 0.000 2.181 148 Y HA -0.176 4.225 4.550 -0.248 0.000 0.288 148 Y C 2.955 178.349 175.900 -0.844 0.000 1.146 148 Y CA 1.079 58.660 58.100 -0.865 0.000 1.164 148 Y CB -0.301 37.408 38.460 -1.252 0.000 0.982 148 Y HN 0.358 nan 8.280 nan 0.000 0.515 149 A N -0.301 122.211 122.820 -0.514 0.000 1.908 149 A HA -0.222 3.948 4.320 -0.249 0.000 0.218 149 A C 2.234 179.737 177.584 -0.135 0.000 1.181 149 A CA 2.321 54.195 52.037 -0.272 0.000 0.627 149 A CB -1.275 17.842 19.000 0.195 0.000 0.818 149 A HN 0.429 nan 8.150 nan 0.000 0.445 150 T N -1.199 113.316 114.554 -0.065 0.000 2.684 150 T HA -0.202 3.999 4.350 -0.249 0.000 0.267 150 T C 1.904 176.571 174.700 -0.055 0.000 1.036 150 T CA 2.010 64.103 62.100 -0.011 0.000 1.148 150 T CB -0.452 68.418 68.868 0.003 0.000 0.863 150 T HN 0.815 nan 8.240 nan 0.000 0.436 151 H N 0.442 119.361 119.070 -0.252 0.000 2.284 151 H HA 0.070 4.475 4.556 -0.250 0.000 0.304 151 H C 1.772 176.848 175.328 -0.420 0.000 1.069 151 H CA 1.420 57.217 56.048 -0.418 0.000 1.327 151 H CB -0.695 28.616 29.762 -0.751 0.000 1.387 151 H HN 0.407 nan 8.280 nan 0.000 0.498 152 F N -0.756 118.880 119.950 -0.523 0.000 2.407 152 F HA 0.001 4.380 4.527 -0.247 0.000 0.299 152 F C 1.172 176.795 175.800 -0.295 0.000 1.097 152 F CA 0.578 58.271 58.000 -0.511 0.000 1.422 152 F CB -0.036 38.769 39.000 -0.324 0.000 1.067 152 F HN 0.141 nan 8.300 nan 0.000 0.539 153 F N -0.301 119.721 119.950 0.120 0.000 2.639 153 F HA 0.144 4.520 4.527 -0.253 0.000 0.300 153 F C -0.073 175.735 175.800 0.014 0.000 1.109 153 F CA -0.611 57.441 58.000 0.087 0.000 1.335 153 F CB -0.224 38.848 39.000 0.119 0.000 1.014 153 F HN -0.155 nan 8.300 nan 0.000 0.537 154 D N 1.348 121.787 120.400 0.065 0.000 2.697 154 D HA -0.181 4.309 4.640 -0.249 0.000 0.238 154 D C 0.264 176.596 176.300 0.054 0.000 1.152 154 D CA 0.698 54.711 54.000 0.021 0.000 0.666 154 D CB -0.969 39.852 40.800 0.035 0.000 1.037 154 D HN 0.346 nan 8.370 nan 0.000 0.423 155 A N -0.032 122.821 122.820 0.055 0.000 2.264 155 A HA 0.475 4.646 4.320 -0.249 0.000 0.304 155 A C 1.089 178.692 177.584 0.033 0.000 1.100 155 A CA -0.480 51.588 52.037 0.051 0.000 0.839 155 A CB 0.918 19.953 19.000 0.059 0.000 1.121 155 A HN 0.028 nan 8.150 nan 0.000 0.496 156 D N -0.796 119.622 120.400 0.030 0.000 2.338 156 D HA 0.155 4.645 4.640 -0.249 0.000 0.208 156 D C -0.358 175.963 176.300 0.035 0.000 0.997 156 D CA 0.819 54.838 54.000 0.032 0.000 0.880 156 D CB 0.481 41.303 40.800 0.037 0.000 0.980 156 D HN 0.270 nan 8.370 nan 0.000 0.509 157 L N 0.908 122.146 121.223 0.024 0.000 2.493 157 L HA 0.370 4.561 4.340 -0.249 0.000 0.265 157 L C -1.940 174.950 176.870 0.033 0.000 0.954 157 L CA -0.946 53.920 54.840 0.043 0.000 0.844 157 L CB 2.415 44.502 42.059 0.046 0.000 1.302 157 L HN -0.246 nan 8.230 nan 0.000 0.405 158 L N 5.738 126.993 121.223 0.053 0.000 2.282 158 L HA 0.700 4.891 4.340 -0.249 0.000 0.288 158 L C -1.183 175.734 176.870 0.078 0.000 1.033 158 L CA -0.144 54.720 54.840 0.041 0.000 0.807 158 L CB 1.598 43.667 42.059 0.018 0.000 1.209 158 L HN 0.420 nan 8.230 nan 0.000 0.423 159 V N 7.197 127.154 119.914 0.072 0.000 2.347 159 V HA 0.408 4.379 4.120 -0.249 0.000 0.280 159 V C 0.215 176.343 176.094 0.056 0.000 1.021 159 V CA -0.400 61.972 62.300 0.119 0.000 0.847 159 V CB 1.208 33.129 31.823 0.163 0.000 0.990 159 V HN 0.608 nan 8.190 nan 0.000 0.444 160 I N 6.274 126.855 120.570 0.018 0.000 2.304 160 I HA 0.356 4.377 4.170 -0.249 0.000 0.291 160 I C -0.342 175.773 176.117 -0.003 0.000 1.018 160 I CA -0.237 61.057 61.300 -0.009 0.000 1.260 160 I CB 1.114 39.085 38.000 -0.048 0.000 1.390 160 I HN 0.362 nan 8.210 nan 0.000 0.475 161 L N 6.260 127.501 121.223 0.030 0.000 2.275 161 L HA 0.503 4.694 4.340 -0.249 0.000 0.288 161 L C 0.185 177.086 176.870 0.053 0.000 1.046 161 L CA 0.024 54.895 54.840 0.052 0.000 0.805 161 L CB 1.458 43.568 42.059 0.086 0.000 1.193 161 L HN 0.594 nan 8.230 nan 0.000 0.426 162 S N 0.125 115.872 115.700 0.078 0.000 2.685 162 S HA 0.308 4.629 4.470 -0.249 0.000 0.282 162 S C -0.039 174.682 174.600 0.203 0.000 1.159 162 S CA -0.591 57.673 58.200 0.107 0.000 0.833 162 S CB 1.582 64.809 63.200 0.045 0.000 1.151 162 S HN 0.735 nan 8.310 nan 0.000 0.485 163 D N 0.776 121.295 120.400 0.198 0.000 2.347 163 D HA 0.091 4.582 4.640 -0.249 0.000 0.213 163 D C 0.577 176.864 176.300 -0.022 0.000 0.985 163 D CA 0.417 54.452 54.000 0.057 0.000 0.879 163 D CB -0.479 40.334 40.800 0.021 0.000 0.919 163 D HN 0.506 nan 8.370 nan 0.000 0.526 164 I N 2.543 123.130 120.570 0.029 0.000 2.416 164 I HA 0.016 4.037 4.170 -0.249 0.000 0.288 164 I C 1.239 177.386 176.117 0.050 0.000 1.051 164 I CA -0.294 61.026 61.300 0.033 0.000 1.375 164 I CB 1.081 39.109 38.000 0.048 0.000 1.407 164 I HN -0.033 nan 8.210 nan 0.000 0.516 165 D N 4.331 124.777 120.400 0.077 0.000 2.350 165 D HA 0.146 4.637 4.640 -0.249 0.000 0.213 165 D C 0.560 176.884 176.300 0.040 0.000 1.031 165 D CA 0.197 54.235 54.000 0.063 0.000 0.861 165 D CB 0.943 41.792 40.800 0.082 0.000 0.926 165 D HN 0.668 nan 8.370 nan 0.000 0.520 166 G N 0.052 108.929 108.800 0.127 0.000 2.328 166 G HA2 0.311 4.122 3.960 -0.249 0.000 0.295 166 G HA3 0.311 4.122 3.960 -0.249 0.000 0.295 166 G C -2.187 172.827 174.900 0.191 0.000 1.413 166 G CA -1.027 44.088 45.100 0.024 0.000 0.817 166 G HN 0.048 nan 8.290 nan 0.000 0.546 167 F N 1.245 121.125 119.950 -0.117 0.000 2.410 167 F HA 0.817 5.193 4.527 -0.250 0.000 0.349 167 F C -0.942 174.731 175.800 -0.210 0.000 1.117 167 F CA -1.542 56.422 58.000 -0.060 0.000 1.104 167 F CB 0.630 39.601 39.000 -0.049 0.000 1.122 167 F HN 0.392 nan 8.300 nan 0.000 0.483 168 Y N 3.346 123.324 120.300 -0.536 0.000 2.587 168 Y HA 0.218 4.619 4.550 -0.247 0.000 0.337 168 Y C 1.240 176.713 175.900 -0.712 0.000 1.065 168 Y CA -0.840 56.962 58.100 -0.497 0.000 1.126 168 Y CB 0.877 39.201 38.460 -0.227 0.000 1.279 168 Y HN 0.573 nan 8.280 nan 0.000 0.489 169 D N -0.480 119.736 120.400 -0.307 0.000 2.350 169 D HA -0.068 4.423 4.640 -0.249 0.000 0.216 169 D C -0.239 175.943 176.300 -0.196 0.000 0.968 169 D CA 0.994 54.821 54.000 -0.288 0.000 0.894 169 D CB 0.052 40.752 40.800 -0.166 0.000 0.909 169 D HN 0.575 nan 8.370 nan 0.000 0.520 170 K N -1.744 118.588 120.400 -0.113 0.000 2.578 170 K HA 0.223 4.394 4.320 -0.249 0.000 0.287 170 K C -1.044 175.591 176.600 0.058 0.000 1.010 170 K CA -0.962 55.292 56.287 -0.055 0.000 0.889 170 K CB 0.356 32.745 32.500 -0.186 0.000 1.514 170 K HN -0.223 nan 8.250 nan 0.000 0.424 171 N N 2.580 121.387 118.700 0.179 0.000 2.417 171 N HA 0.017 4.608 4.740 -0.249 0.000 0.272 171 N C -1.565 173.969 175.510 0.040 0.000 1.304 171 N CA -1.408 51.712 53.050 0.117 0.000 0.906 171 N CB 0.538 39.107 38.487 0.137 0.000 1.135 171 N HN 0.359 nan 8.380 nan 0.000 0.483 172 P HA -0.015 nan 4.420 nan 0.000 0.225 172 P C 0.719 177.878 177.300 -0.236 0.000 1.156 172 P CA 0.715 63.601 63.100 -0.357 0.000 0.787 172 P CB 0.371 31.518 31.700 -0.921 0.000 0.802 173 S N 0.093 115.677 115.700 -0.194 0.000 2.436 173 S HA -0.039 4.282 4.470 -0.249 0.000 0.228 173 S C 1.737 176.215 174.600 -0.204 0.000 1.014 173 S CA 0.904 59.001 58.200 -0.172 0.000 0.950 173 S CB -0.360 62.755 63.200 -0.141 0.000 0.784 173 S HN 0.367 nan 8.310 nan 0.000 0.504 174 E N -0.157 119.877 120.200 -0.277 0.000 2.127 174 E HA 0.118 4.319 4.350 -0.249 0.000 0.191 174 E C -0.572 175.641 176.600 -0.645 0.000 0.964 174 E CA 0.484 56.555 56.400 -0.549 0.000 0.832 174 E CB 0.163 29.352 29.700 -0.852 0.000 0.790 174 E HN 0.406 nan 8.360 nan 0.000 0.465 175 F N 1.103 121.003 119.950 -0.083 0.000 2.403 175 F HA 0.141 4.518 4.527 -0.249 0.000 0.355 175 F C 1.230 176.980 175.800 -0.083 0.000 1.119 175 F CA -0.728 57.230 58.000 -0.070 0.000 1.007 175 F CB 1.643 40.609 39.000 -0.058 0.000 1.194 175 F HN -0.102 nan 8.300 nan 0.000 0.443 176 S N -0.396 115.348 115.700 0.073 0.000 2.507 176 S HA -0.172 4.148 4.470 -0.249 0.000 0.235 176 S C 1.201 175.826 174.600 0.042 0.000 0.988 176 S CA 1.133 59.345 58.200 0.021 0.000 0.944 176 S CB -0.342 62.859 63.200 0.003 0.000 0.762 176 S HN 0.695 nan 8.310 nan 0.000 0.526 177 D N 1.646 122.091 120.400 0.076 0.000 2.339 177 D HA 0.277 4.767 4.640 -0.249 0.000 0.217 177 D C 0.648 176.978 176.300 0.050 0.000 1.050 177 D CA 0.220 54.251 54.000 0.052 0.000 0.856 177 D CB -0.467 40.356 40.800 0.038 0.000 0.922 177 D HN 0.498 nan 8.370 nan 0.000 0.518 178 A N 0.876 123.738 122.820 0.070 0.000 2.546 178 A HA 0.143 4.313 4.320 -0.249 0.000 0.243 178 A C 0.335 178.032 177.584 0.189 0.000 1.063 178 A CA 0.114 52.202 52.037 0.084 0.000 0.757 178 A CB 0.145 19.161 19.000 0.028 0.000 0.991 178 A HN 0.123 nan 8.150 nan 0.000 0.503 179 K N 2.031 122.518 120.400 0.146 0.000 2.182 179 K HA 0.316 4.487 4.320 -0.249 0.000 0.262 179 K C -0.010 176.543 176.600 -0.077 0.000 0.957 179 K CA -0.682 55.650 56.287 0.074 0.000 0.842 179 K CB 2.050 34.536 32.500 -0.022 0.000 1.099 179 K HN 0.763 nan 8.250 nan 0.000 0.438 180 R N 3.135 123.440 120.500 -0.325 0.000 2.389 180 R HA 0.143 4.333 4.340 -0.249 0.000 0.295 180 R C -0.622 175.408 176.300 -0.449 0.000 1.075 180 R CA -0.282 55.336 56.100 -0.803 0.000 1.005 180 R CB 0.312 30.166 30.300 -0.744 0.000 0.987 180 R HN 0.495 nan 8.270 nan 0.000 0.452 181 L N 5.364 126.301 121.223 -0.477 0.000 2.261 181 L HA 0.164 4.355 4.340 -0.249 0.000 0.289 181 L C 1.096 177.813 176.870 -0.254 0.000 1.059 181 L CA -0.089 54.564 54.840 -0.311 0.000 0.816 181 L CB 1.404 43.261 42.059 -0.336 0.000 1.191 181 L HN 0.734 nan 8.230 nan 0.000 0.431 182 E N 1.659 121.754 120.200 -0.175 0.000 2.107 182 E HA -0.057 4.144 4.350 -0.249 0.000 0.191 182 E C -0.043 176.486 176.600 -0.119 0.000 0.982 182 E CA 0.973 57.299 56.400 -0.124 0.000 0.809 182 E CB 0.267 29.928 29.700 -0.064 0.000 0.756 182 E HN 0.318 nan 8.360 nan 0.000 0.459 183 K N 0.395 120.725 120.400 -0.118 0.000 2.482 183 K HA 0.361 4.532 4.320 -0.249 0.000 0.251 183 K C -1.476 175.060 176.600 -0.106 0.000 0.936 183 K CA -0.286 55.937 56.287 -0.107 0.000 0.791 183 K CB 1.826 34.309 32.500 -0.027 0.000 1.213 183 K HN -0.118 nan 8.250 nan 0.000 0.428 184 I N 2.938 123.406 120.570 -0.170 0.000 2.466 184 I HA 0.231 4.251 4.170 -0.249 0.000 0.289 184 I C 0.928 177.110 176.117 0.108 0.000 1.026 184 I CA -0.487 60.808 61.300 -0.008 0.000 1.078 184 I CB 1.718 39.683 38.000 -0.059 0.000 1.249 184 I HN 0.850 nan 8.210 nan 0.000 0.429 185 T N 0.770 115.423 114.554 0.166 0.000 3.001 185 T HA 0.170 4.371 4.350 -0.249 0.000 0.251 185 T C 0.452 175.288 174.700 0.226 0.000 1.040 185 T CA 0.326 62.525 62.100 0.165 0.000 0.985 185 T CB 0.146 69.081 68.868 0.112 0.000 1.011 185 T HN 0.631 nan 8.240 nan 0.000 0.509 186 H N 0.270 119.419 119.070 0.133 0.000 2.954 186 H HA 0.438 4.844 4.556 -0.249 0.000 0.361 186 H C -1.676 173.697 175.328 0.076 0.000 1.122 186 H CA -0.896 55.191 56.048 0.064 0.000 1.217 186 H CB 1.748 31.500 29.762 -0.016 0.000 1.776 186 H HN 0.015 nan 8.280 nan 0.000 0.533 187 I N 4.893 125.118 120.570 -0.575 0.000 2.312 187 I HA 0.180 4.201 4.170 -0.249 0.000 0.290 187 I C 0.372 175.929 176.117 -0.932 0.000 1.008 187 I CA -0.479 60.568 61.300 -0.421 0.000 1.226 187 I CB 0.953 38.906 38.000 -0.078 0.000 1.371 187 I HN 0.396 nan 8.210 nan 0.000 0.468 188 K N 5.464 125.115 120.400 -1.249 0.000 2.350 188 K HA 0.107 4.278 4.320 -0.249 0.000 0.279 188 K C 0.982 177.281 176.600 -0.502 0.000 1.027 188 K CA -0.514 55.206 56.287 -0.944 0.000 0.969 188 K CB 1.440 33.148 32.500 -1.320 0.000 0.954 188 K HN 0.350 nan 8.250 nan 0.000 0.474 189 E N 2.341 122.393 120.200 -0.247 0.000 2.153 189 E HA -0.237 3.964 4.350 -0.249 0.000 0.194 189 E C 1.550 178.136 176.600 -0.023 0.000 0.988 189 E CA 1.470 57.817 56.400 -0.089 0.000 0.811 189 E CB 0.017 29.692 29.700 -0.042 0.000 0.746 189 E HN 0.723 nan 8.360 nan 0.000 0.466 190 E N -0.187 119.980 120.200 -0.056 0.000 2.267 190 E HA -0.190 4.011 4.350 -0.249 0.000 0.197 190 E C 1.432 178.181 176.600 0.249 0.000 0.998 190 E CA 0.827 57.267 56.400 0.067 0.000 0.830 190 E CB -0.378 29.358 29.700 0.060 0.000 0.751 190 E HN 0.238 nan 8.360 nan 0.000 0.491 191 W N 1.471 122.809 121.300 0.062 0.000 2.678 191 W HA 0.256 4.766 4.660 -0.250 0.000 0.256 191 W C 0.897 177.444 176.519 0.046 0.000 1.280 191 W CA -0.016 57.374 57.345 0.075 0.000 1.345 191 W CB -0.409 29.095 29.460 0.074 0.000 1.118 191 W HN 0.043 nan 8.180 nan 0.000 0.629 203 G N 0.002 109.025 108.800 0.370 0.000 2.409 203 G HA2 -0.266 3.545 3.960 -0.249 0.000 0.421 203 G HA3 -0.266 3.545 3.960 -0.249 0.000 0.421 203 G C 0.888 175.824 174.900 0.061 0.000 1.259 203 G CA 0.266 45.483 45.100 0.196 0.000 1.011 203 G HN 0.405 nan 8.290 nan 0.000 0.497 204 T N -2.111 112.414 114.554 -0.047 0.000 2.962 204 T HA 0.357 4.558 4.350 -0.249 0.000 0.270 204 T C 2.382 176.862 174.700 -0.365 0.000 1.088 204 T CA 2.457 64.475 62.100 -0.138 0.000 1.127 204 T CB 0.011 68.831 68.868 -0.080 0.000 0.883 204 T HN 2.769 nan 8.240 nan 0.000 0.493 205 G N 0.310 108.760 108.800 -0.584 0.000 2.428 205 G HA2 0.292 4.103 3.960 -0.249 0.000 0.199 205 G HA3 0.292 4.103 3.960 -0.249 0.000 0.199 205 G C 0.977 175.549 174.900 -0.547 0.000 1.005 205 G CA 0.325 44.719 45.100 -1.177 0.000 0.671 205 G HN 1.605 nan 8.290 nan 0.000 0.485 206 G N -0.114 108.531 108.800 -0.258 0.000 2.569 206 G HA2 -0.033 3.778 3.960 -0.249 0.000 0.259 206 G HA3 -0.033 3.778 3.960 -0.249 0.000 0.259 206 G C 0.922 175.758 174.900 -0.108 0.000 1.263 206 G CA 0.607 45.640 45.100 -0.111 0.000 0.928 206 G HN 1.381 nan 8.290 nan 0.000 0.572 207 I N 0.342 120.884 120.570 -0.046 0.000 2.439 207 I HA 0.014 4.035 4.170 -0.249 0.000 0.251 207 I C 2.817 178.871 176.117 -0.105 0.000 1.139 207 I CA 2.197 63.465 61.300 -0.055 0.000 1.438 207 I CB -0.179 37.839 38.000 0.031 0.000 1.085 207 I HN 0.909 nan 8.210 nan 0.000 0.427 208 V N 0.500 120.383 119.914 -0.051 0.000 2.343 208 V HA -0.293 3.678 4.120 -0.249 0.000 0.247 208 V C 2.558 178.608 176.094 -0.073 0.000 1.051 208 V CA 2.858 65.147 62.300 -0.017 0.000 1.036 208 V CB -0.976 30.905 31.823 0.096 0.000 0.654 208 V HN 0.712 nan 8.190 nan 0.000 0.451 209 T N -2.740 111.719 114.554 -0.159 0.000 2.951 209 T HA -0.173 4.028 4.350 -0.249 0.000 0.268 209 T C 1.857 176.446 174.700 -0.186 0.000 1.073 209 T CA 1.537 63.522 62.100 -0.192 0.000 1.134 209 T CB -0.401 68.260 68.868 -0.346 0.000 0.884 209 T HN 0.515 nan 8.240 nan 0.000 0.479 210 K N 0.877 121.154 120.400 -0.206 0.000 2.025 210 K HA 0.177 4.348 4.320 -0.249 0.000 0.207 210 K C 2.234 178.625 176.600 -0.350 0.000 1.049 210 K CA 1.178 57.315 56.287 -0.250 0.000 0.933 210 K CB -0.397 31.973 32.500 -0.217 0.000 0.714 210 K HN 0.310 nan 8.250 nan 0.000 0.438 211 L N 0.847 121.875 121.223 -0.326 0.000 2.093 211 L HA -0.169 4.022 4.340 -0.249 0.000 0.208 211 L C 2.210 178.969 176.870 -0.185 0.000 1.085 211 L CA 1.217 55.863 54.840 -0.324 0.000 0.755 211 L CB -0.311 41.617 42.059 -0.217 0.000 0.904 211 L HN 0.121 nan 8.230 nan 0.000 0.435 212 K N 0.222 120.557 120.400 -0.109 0.000 2.057 212 K HA -0.134 4.036 4.320 -0.249 0.000 0.207 212 K C 2.282 178.860 176.600 -0.037 0.000 1.049 212 K CA 1.326 57.590 56.287 -0.038 0.000 0.931 212 K CB -0.233 32.266 32.500 -0.002 0.000 0.714 212 K HN 0.276 nan 8.250 nan 0.000 0.440 213 A N 1.558 124.319 122.820 -0.099 0.000 1.902 213 A HA -0.151 4.020 4.320 -0.249 0.000 0.217 213 A C 2.365 179.896 177.584 -0.088 0.000 1.181 213 A CA 1.939 53.926 52.037 -0.083 0.000 0.623 213 A CB -0.661 18.259 19.000 -0.134 0.000 0.818 213 A HN 0.347 nan 8.150 nan 0.000 0.443 214 A N -0.259 122.405 122.820 -0.261 0.000 1.902 214 A HA -0.168 4.003 4.320 -0.249 0.000 0.217 214 A C 2.147 179.660 177.584 -0.117 0.000 1.181 214 A CA 1.973 53.810 52.037 -0.333 0.000 0.623 214 A CB -0.476 17.998 19.000 -0.876 0.000 0.818 214 A HN 0.556 nan 8.150 nan 0.000 0.443 215 K N -1.410 118.945 120.400 -0.075 0.000 2.063 215 K HA -0.195 3.976 4.320 -0.249 0.000 0.208 215 K C 1.829 178.438 176.600 0.015 0.000 1.048 215 K CA 1.766 58.041 56.287 -0.021 0.000 0.928 215 K CB -0.357 32.133 32.500 -0.016 0.000 0.713 215 K HN 0.415 nan 8.250 nan 0.000 0.442 216 F N 1.678 121.580 119.950 -0.079 0.000 2.095 216 F HA -0.198 4.178 4.527 -0.251 0.000 0.298 216 F C 1.757 177.527 175.800 -0.049 0.000 1.104 216 F CA 1.437 59.390 58.000 -0.079 0.000 1.232 216 F CB -0.129 38.770 39.000 -0.167 0.000 0.987 216 F HN -0.024 nan 8.300 nan 0.000 0.475 217 L N -0.352 120.879 121.223 0.012 0.000 2.027 217 L HA -0.214 3.976 4.340 -0.249 0.000 0.206 217 L C 2.498 179.312 176.870 -0.094 0.000 1.074 217 L CA 1.086 55.887 54.840 -0.066 0.000 0.745 217 L CB -0.775 41.289 42.059 0.008 0.000 0.898 217 L HN 0.217 nan 8.230 nan 0.000 0.433 218 L N -0.314 120.877 121.223 -0.052 0.000 2.079 218 L HA -0.238 3.953 4.340 -0.249 0.000 0.210 218 L C 2.388 179.187 176.870 -0.118 0.000 1.081 218 L CA 1.354 56.172 54.840 -0.038 0.000 0.752 218 L CB -0.462 41.609 42.059 0.019 0.000 0.896 218 L HN 0.303 nan 8.230 nan 0.000 0.433 219 E N -1.009 119.073 120.200 -0.196 0.000 2.338 219 E HA -0.173 4.028 4.350 -0.249 0.000 0.197 219 E C 0.677 176.904 176.600 -0.620 0.000 1.007 219 E CA 0.717 56.903 56.400 -0.357 0.000 0.849 219 E CB 0.058 29.525 29.700 -0.389 0.000 0.774 219 E HN 0.608 nan 8.360 nan 0.000 0.506 220 H N -0.274 118.498 119.070 -0.496 0.000 2.469 220 H HA 0.200 4.606 4.556 -0.250 0.000 0.286 220 H C -0.505 174.655 175.328 -0.280 0.000 1.106 220 H CA -0.438 55.299 56.048 -0.517 0.000 1.055 220 H CB 0.200 29.411 29.762 -0.919 0.000 1.618 220 H HN 0.000 nan 8.280 nan 0.000 0.559 221 N N 0.590 119.214 118.700 -0.127 0.000 2.721 221 N HA -0.217 4.374 4.740 -0.249 0.000 0.249 221 N C -0.487 175.011 175.510 -0.021 0.000 1.072 221 N CA 0.831 53.845 53.050 -0.060 0.000 0.710 221 N CB -0.904 37.552 38.487 -0.053 0.000 0.993 221 N HN 0.488 nan 8.380 nan 0.000 0.547 222 K N -0.048 120.339 120.400 -0.020 0.000 2.313 222 K HA 0.550 4.721 4.320 -0.249 0.000 0.235 222 K C 0.337 176.962 176.600 0.042 0.000 1.035 222 K CA -0.667 55.627 56.287 0.011 0.000 0.868 222 K CB 1.760 34.259 32.500 -0.001 0.000 1.232 222 K HN -0.042 nan 8.250 nan 0.000 0.459 226 L N 6.078 127.008 121.223 -0.489 0.000 2.287 226 L HA 0.993 5.184 4.340 -0.249 0.000 0.287 226 L C -0.922 175.551 176.870 -0.663 0.000 1.022 226 L CA -0.030 54.591 54.840 -0.364 0.000 0.814 226 L CB 0.815 42.846 42.059 -0.047 0.000 1.217 226 L HN 0.842 nan 8.230 nan 0.000 0.420 227 A N 2.878 125.445 122.820 -0.422 0.000 2.588 227 A HA 0.719 4.890 4.320 -0.249 0.000 0.290 227 A C -0.938 176.607 177.584 -0.065 0.000 1.136 227 A CA -0.375 51.483 52.037 -0.298 0.000 0.681 227 A CB 1.241 20.060 19.000 -0.303 0.000 1.282 227 A HN 0.648 nan 8.150 nan 0.000 0.421 228 S N -0.895 114.809 115.700 0.006 0.000 2.549 228 S HA 0.418 4.739 4.470 -0.249 0.000 0.279 228 S C 1.127 175.795 174.600 0.114 0.000 1.321 228 S CA 0.391 58.646 58.200 0.090 0.000 1.054 228 S CB 0.603 63.864 63.200 0.101 0.000 0.899 228 S HN 1.634 nan 8.310 nan 0.000 0.497 229 G N 3.040 111.936 108.800 0.160 0.000 3.126 229 G HA2 0.189 4.000 3.960 -0.249 0.000 0.224 229 G HA3 0.189 4.000 3.960 -0.249 0.000 0.224 229 G C 0.593 175.448 174.900 -0.075 0.000 1.142 229 G CA -0.177 44.953 45.100 0.051 0.000 0.759 229 G HN 0.701 nan 8.290 nan 0.000 0.550 230 F N 0.057 119.983 119.950 -0.040 0.000 2.317 230 F HA 0.265 4.643 4.527 -0.249 0.000 0.290 230 F C 0.726 176.506 175.800 -0.034 0.000 1.075 230 F CA 0.188 58.155 58.000 -0.054 0.000 1.380 230 F CB 0.757 39.712 39.000 -0.076 0.000 1.093 230 F HN -0.024 nan 8.300 nan 0.000 0.524 231 D N 0.249 120.737 120.400 0.147 0.000 2.481 231 D HA 0.255 4.746 4.640 -0.249 0.000 0.246 231 D C 0.188 176.499 176.300 0.018 0.000 1.109 231 D CA -0.120 53.916 54.000 0.060 0.000 0.845 231 D CB 1.587 42.424 40.800 0.061 0.000 1.160 231 D HN 0.095 nan 8.370 nan 0.000 0.534 232 L N 2.489 123.682 121.223 -0.049 0.000 2.612 232 L HA 0.026 4.217 4.340 -0.249 0.000 0.230 232 L C 2.064 178.829 176.870 -0.175 0.000 1.140 232 L CA -0.047 54.707 54.840 -0.144 0.000 0.896 232 L CB -0.059 41.822 42.059 -0.296 0.000 1.065 232 L HN 0.243 nan 8.230 nan 0.000 0.447 233 S N 0.119 115.773 115.700 -0.077 0.000 2.353 233 S HA -0.179 4.141 4.470 -0.249 0.000 0.222 233 S C 2.095 176.701 174.600 0.010 0.000 1.035 233 S CA 1.425 59.598 58.200 -0.045 0.000 1.025 233 S CB -0.226 62.970 63.200 -0.006 0.000 0.902 233 S HN 0.232 nan 8.310 nan 0.000 0.440 234 V N 2.129 122.081 119.914 0.063 0.000 2.287 234 V HA -0.243 3.728 4.120 -0.249 0.000 0.248 234 V C 2.683 178.937 176.094 0.267 0.000 1.053 234 V CA 1.824 64.219 62.300 0.158 0.000 1.027 234 V CB -1.297 30.620 31.823 0.156 0.000 0.646 234 V HN 0.561 nan 8.190 nan 0.000 0.447 235 A N -0.418 122.545 122.820 0.239 0.000 1.902 235 A HA -0.259 3.912 4.320 -0.249 0.000 0.217 235 A C 2.283 180.048 177.584 0.302 0.000 1.181 235 A CA 2.117 54.384 52.037 0.384 0.000 0.623 235 A CB -0.465 18.754 19.000 0.364 0.000 0.818 235 A HN 0.557 nan 8.150 nan 0.000 0.443 236 K N -0.886 119.476 120.400 -0.063 0.000 2.057 236 K HA -0.097 4.074 4.320 -0.249 0.000 0.207 236 K C 2.075 178.736 176.600 0.102 0.000 1.049 236 K CA 1.846 58.077 56.287 -0.095 0.000 0.931 236 K CB -0.354 31.965 32.500 -0.302 0.000 0.714 236 K HN 0.504 nan 8.250 nan 0.000 0.440 237 T N 0.696 115.309 114.554 0.098 0.000 2.857 237 T HA -0.111 4.090 4.350 -0.249 0.000 0.266 237 T C 1.448 176.213 174.700 0.108 0.000 1.048 237 T CA 0.910 63.066 62.100 0.094 0.000 1.139 237 T CB -0.280 68.643 68.868 0.090 0.000 0.874 237 T HN 0.145 nan 8.240 nan 0.000 0.455 238 F N 1.648 121.599 119.950 0.001 0.000 2.075 238 F HA 0.055 4.467 4.527 -0.191 0.000 0.297 238 F C 1.821 177.589 175.800 -0.054 0.000 1.113 238 F CA 1.213 59.135 58.000 -0.130 0.000 1.218 238 F CB -0.306 38.431 39.000 -0.438 0.000 0.984 238 F HN 0.030 nan 8.300 nan 0.000 0.472 239 L N -0.774 120.532 121.223 0.139 0.000 2.307 239 L HA -0.041 4.150 4.340 -0.249 0.000 0.211 239 L C 1.863 178.866 176.870 0.221 0.000 1.099 239 L CA 0.575 55.510 54.840 0.158 0.000 0.816 239 L CB -0.263 41.978 42.059 0.303 0.000 0.952 239 L HN 0.185 nan 8.230 nan 0.000 0.455 240 L N -1.534 119.793 121.223 0.175 0.000 2.575 240 L HA 0.111 4.302 4.340 -0.249 0.000 0.228 240 L C 1.334 178.223 176.870 0.033 0.000 1.075 240 L CA 0.196 55.107 54.840 0.119 0.000 0.867 240 L CB 0.278 42.429 42.059 0.154 0.000 1.097 240 L HN 0.050 nan 8.230 nan 0.000 0.485 241 E N -0.549 119.658 120.200 0.012 0.000 2.526 241 E HA 0.038 4.239 4.350 -0.249 0.000 0.208 241 E C -0.700 175.863 176.600 -0.062 0.000 0.997 241 E CA -0.099 56.291 56.400 -0.016 0.000 0.961 241 E CB 0.296 29.999 29.700 0.004 0.000 1.030 241 E HN 0.085 nan 8.360 nan 0.000 0.483 242 D N 1.311 121.632 120.400 -0.131 0.000 2.706 242 D HA -0.237 4.254 4.640 -0.249 0.000 0.230 242 D C -0.338 175.855 176.300 -0.179 0.000 1.184 242 D CA 1.133 54.985 54.000 -0.246 0.000 0.628 242 D CB -0.671 40.013 40.800 -0.193 0.000 1.019 242 D HN 0.080 nan 8.370 nan 0.000 0.415 243 K N 0.571 120.906 120.400 -0.108 0.000 2.443 243 K HA 0.310 4.481 4.320 -0.249 0.000 0.252 243 K C -1.007 175.659 176.600 0.109 0.000 0.933 243 K CA -0.769 55.513 56.287 -0.009 0.000 0.792 243 K CB 1.459 33.966 32.500 0.012 0.000 1.185 243 K HN 0.040 nan 8.250 nan 0.000 0.425 244 Q N 5.489 125.398 119.800 0.183 0.000 2.349 244 Q HA 0.246 4.437 4.340 -0.249 0.000 0.254 244 Q C 0.214 176.314 176.000 0.168 0.000 0.980 244 Q CA -0.226 55.745 55.803 0.280 0.000 0.924 244 Q CB 0.586 29.493 28.738 0.281 0.000 1.209 244 Q HN 0.786 nan 8.270 nan 0.000 0.445 245 I N 0.396 121.067 120.570 0.169 0.000 4.147 245 I HA 0.597 4.618 4.170 -0.249 0.000 0.329 245 I C 0.265 176.441 176.117 0.098 0.000 1.424 245 I CA -0.392 60.973 61.300 0.109 0.000 1.127 245 I CB 0.880 38.932 38.000 0.086 0.000 1.128 245 I HN 0.520 nan 8.210 nan 0.000 0.417 246 G N -0.103 108.777 108.800 0.133 0.000 2.488 246 G HA2 0.523 4.334 3.960 -0.249 0.000 0.301 246 G HA3 0.523 4.334 3.960 -0.249 0.000 0.301 246 G C -0.317 174.634 174.900 0.084 0.000 1.339 246 G CA -0.108 45.040 45.100 0.080 0.000 0.803 246 G HN 0.733 nan 8.290 nan 0.000 0.482 247 G N -1.747 107.006 108.800 -0.078 0.000 2.855 247 G HA2 0.340 4.151 3.960 -0.249 0.000 0.352 247 G HA3 0.340 4.151 3.960 -0.249 0.000 0.352 247 G C -0.272 174.477 174.900 -0.252 0.000 1.415 247 G CA 0.242 45.152 45.100 -0.317 0.000 0.871 247 G HN 1.595 nan 8.290 nan 0.000 0.543 248 T N 0.551 114.885 114.554 -0.366 0.000 2.841 248 T HA 0.528 4.729 4.350 -0.249 0.000 0.285 248 T C -0.323 174.283 174.700 -0.155 0.000 0.991 248 T CA -0.373 61.576 62.100 -0.251 0.000 0.966 248 T CB 1.693 70.387 68.868 -0.289 0.000 0.962 248 T HN 0.983 nan 8.240 nan 0.000 0.438 249 L N 4.145 125.344 121.223 -0.040 0.000 2.275 249 L HA 0.650 4.841 4.340 -0.249 0.000 0.288 249 L C -1.502 175.303 176.870 -0.108 0.000 1.046 249 L CA -0.448 54.452 54.840 0.100 0.000 0.805 249 L CB -0.045 42.082 42.059 0.113 0.000 1.193 249 L HN 0.510 nan 8.230 nan 0.000 0.426 250 F N 4.558 124.567 119.950 0.099 0.000 2.411 250 F HA 0.601 4.976 4.527 -0.253 0.000 0.352 250 F C 0.305 176.153 175.800 0.080 0.000 1.123 250 F CA -0.320 57.729 58.000 0.081 0.000 1.044 250 F CB 1.094 40.123 39.000 0.048 0.000 1.135 250 F HN 0.643 nan 8.300 nan 0.000 0.461 251 E N 0.000 120.323 120.200 0.206 0.000 2.725 251 E HA 0.000 4.201 4.350 -0.249 0.000 0.291 251 E CA 0.000 56.486 56.400 0.143 0.000 0.976 251 E CB 0.000 29.775 29.700 0.125 0.000 0.812 251 E HN 0.000 nan 8.360 nan 0.000 0.440