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 1tw2_1_A DATA FIRST_RESID 14 DATA SEQUENCE DALRTLIRLG SLHTPMVVRT AATLRLVDHI LAGARTVKAL AARTDTRPEA DATA SEQUENCE LLRLIRHLVA IGLLEEDAPG EFVPTEVGEL LADDHPAAQR AWHDLTQAVA DATA SEQUENCE RADISFTRLP DAIRTGRPTY ESIYGKPFYE DLAGRPDLRA SFDSLLACDQ DATA SEQUENCE DVAFDAPAAA YDWTNVRHVL DVGGGKGGFA AAIARRAPHV SATVLEMAGT DATA SEQUENCE VDTARSYLKD EGLSDRVDVV EGDFFEPLPR KADAIILSFV LLNWPDHDAV DATA SEQUENCE RILTRCAEAL EPGGRILIHE RDDLHENSFN EQFTELDLRM LVFLGGALRT DATA SEQUENCE REKWDGLAAS AGLVVEEVRQ LPSPTIPYDL SLLVLAPA 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.298 176.300 -0.004 0.000 2.045 14 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 14 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 15 A N -0.770 122.048 122.820 -0.003 0.000 2.455 15 A HA 0.346 4.666 4.320 0.000 0.000 0.233 15 A C 1.040 178.622 177.584 -0.003 0.000 0.968 15 A CA 0.353 52.388 52.037 -0.003 0.000 1.189 15 A CB -0.889 18.109 19.000 -0.003 0.000 1.175 15 A HN 0.714 nan 8.150 nan 0.000 0.451 16 L N -1.333 119.888 121.223 -0.003 0.000 2.341 16 L HA 0.263 4.603 4.340 0.000 0.000 0.214 16 L C 1.766 178.632 176.870 -0.005 0.000 1.115 16 L CA 1.678 56.517 54.840 -0.003 0.000 0.820 16 L CB -0.383 41.674 42.059 -0.003 0.000 0.944 16 L HN 0.280 nan 8.230 nan 0.000 0.452 17 R N -0.491 120.005 120.500 -0.006 0.000 2.153 17 R HA 0.010 4.350 4.340 0.000 0.000 0.218 17 R C 1.995 178.291 176.300 -0.006 0.000 1.072 17 R CA 1.353 57.449 56.100 -0.007 0.000 0.990 17 R CB -0.642 29.654 30.300 -0.007 0.000 0.889 17 R HN 0.408 nan 8.270 nan 0.000 0.452 18 T N 1.808 116.359 114.554 -0.004 0.000 2.777 18 T HA -0.111 4.239 4.350 0.000 0.000 0.266 18 T C 1.702 176.401 174.700 -0.001 0.000 1.040 18 T CA 0.952 63.050 62.100 -0.003 0.000 1.141 18 T CB -0.132 68.735 68.868 -0.002 0.000 0.868 18 T HN 0.059 nan 8.240 nan 0.000 0.444 19 L N 0.887 122.109 121.223 -0.001 0.000 2.056 19 L HA 0.111 4.451 4.340 0.000 0.000 0.207 19 L C 2.093 178.963 176.870 0.000 0.000 1.078 19 L CA 1.446 56.287 54.840 0.001 0.000 0.749 19 L CB -0.556 41.504 42.059 0.001 0.000 0.901 19 L HN 0.257 nan 8.230 nan 0.000 0.433 20 I N -0.832 119.736 120.570 -0.004 0.000 2.226 20 I HA -0.296 3.874 4.170 0.000 0.000 0.245 20 I C 2.576 178.689 176.117 -0.007 0.000 1.100 20 I CA 1.142 62.436 61.300 -0.010 0.000 1.374 20 I CB -0.336 37.652 38.000 -0.020 0.000 1.057 20 I HN 0.232 nan 8.210 nan 0.000 0.413 21 R N 0.551 121.049 120.500 -0.003 0.000 2.073 21 R HA -0.123 4.217 4.340 0.000 0.000 0.234 21 R C 2.321 178.627 176.300 0.010 0.000 1.134 21 R CA 1.279 57.381 56.100 0.004 0.000 0.952 21 R CB -0.473 29.828 30.300 0.001 0.000 0.850 21 R HN 0.349 nan 8.270 nan 0.000 0.433 22 L N -0.410 120.816 121.223 0.006 0.000 2.141 22 L HA -0.055 4.285 4.340 0.000 0.000 0.209 22 L C 2.101 178.977 176.870 0.009 0.000 1.094 22 L CA 1.199 56.042 54.840 0.006 0.000 0.763 22 L CB -0.369 41.692 42.059 0.004 0.000 0.908 22 L HN 0.352 nan 8.230 nan 0.000 0.437 23 G N -1.314 107.494 108.800 0.012 0.000 3.233 23 G HA2 -0.039 3.921 3.960 0.000 0.000 0.227 23 G HA3 -0.039 3.921 3.960 0.000 0.000 0.227 23 G C 0.488 175.407 174.900 0.033 0.000 1.175 23 G CA -0.076 45.035 45.100 0.018 0.000 0.781 23 G HN 0.175 nan 8.290 nan 0.000 0.542 24 S N 0.283 116.007 115.700 0.039 0.000 2.448 24 S HA 0.237 4.707 4.470 0.000 0.000 0.279 24 S C 1.222 175.886 174.600 0.107 0.000 1.195 24 S CA -0.676 57.566 58.200 0.070 0.000 1.051 24 S CB 0.969 64.205 63.200 0.060 0.000 0.948 24 S HN 0.068 nan 8.310 nan 0.000 0.493 25 L N 5.661 126.973 121.223 0.148 0.000 2.270 25 L HA 0.194 4.534 4.340 0.000 0.000 0.210 25 L C 1.790 178.730 176.870 0.118 0.000 1.104 25 L CA 1.608 56.516 54.840 0.112 0.000 0.804 25 L CB -0.795 41.308 42.059 0.073 0.000 0.937 25 L HN 0.839 nan 8.230 nan 0.000 0.450 26 H N -1.004 118.055 119.070 -0.018 0.000 2.255 26 H HA -0.206 4.351 4.556 0.000 0.000 0.290 26 H C 2.171 177.506 175.328 0.011 0.000 1.087 26 H CA 2.371 58.373 56.048 -0.077 0.000 1.213 26 H CB -0.927 28.707 29.762 -0.212 0.000 1.349 26 H HN 0.218 nan 8.280 nan 0.000 0.487 27 T N 1.574 116.305 114.554 0.295 0.000 2.622 27 T HA -0.123 4.227 4.350 0.000 0.000 0.266 27 T C -0.630 174.185 174.700 0.192 0.000 1.047 27 T CA 2.230 64.542 62.100 0.352 0.000 1.159 27 T CB -1.007 68.016 68.868 0.257 0.000 0.863 27 T HN 0.421 nan 8.240 nan 0.000 0.422 28 P HA -0.037 nan 4.420 nan 0.000 0.217 28 P C 1.525 178.898 177.300 0.122 0.000 1.150 28 P CA 1.141 64.315 63.100 0.123 0.000 0.832 28 P CB -0.163 31.600 31.700 0.105 0.000 0.787 29 M N -0.769 118.889 119.600 0.097 0.000 2.213 29 M HA -0.070 4.410 4.480 0.000 0.000 0.263 29 M C 2.184 178.526 176.300 0.069 0.000 1.062 29 M CA 1.068 56.410 55.300 0.070 0.000 1.105 29 M CB -1.773 30.839 32.600 0.020 0.000 1.385 29 M HN -0.178 nan 8.290 nan 0.000 0.417 30 V N -0.610 119.360 119.914 0.093 0.000 2.358 30 V HA -0.182 3.938 4.120 0.000 0.000 0.246 30 V C 2.558 178.705 176.094 0.089 0.000 1.047 30 V CA 1.108 63.475 62.300 0.110 0.000 1.035 30 V CB -0.601 31.372 31.823 0.251 0.000 0.658 30 V HN 0.185 nan 8.190 nan 0.000 0.452 31 V N 0.136 120.102 119.914 0.086 0.000 2.255 31 V HA -0.300 3.820 4.120 0.000 0.000 0.247 31 V C 2.570 178.695 176.094 0.053 0.000 1.051 31 V CA 2.321 64.641 62.300 0.033 0.000 1.018 31 V CB -0.771 31.051 31.823 -0.001 0.000 0.641 31 V HN 0.476 nan 8.190 nan 0.000 0.445 32 R N 0.168 120.737 120.500 0.115 0.000 2.120 32 R HA -0.138 4.202 4.340 0.000 0.000 0.234 32 R C 2.465 178.824 176.300 0.099 0.000 1.123 32 R CA 1.787 57.977 56.100 0.150 0.000 0.975 32 R CB -0.655 29.747 30.300 0.170 0.000 0.866 32 R HN 0.724 nan 8.270 nan 0.000 0.446 33 T N -1.314 113.283 114.554 0.071 0.000 2.942 33 T HA 0.074 4.424 4.350 0.000 0.000 0.265 33 T C 2.049 176.778 174.700 0.048 0.000 1.062 33 T CA 0.826 62.957 62.100 0.052 0.000 1.139 33 T CB -0.010 68.878 68.868 0.034 0.000 0.883 33 T HN 0.205 nan 8.240 nan 0.000 0.468 34 A N 1.506 124.352 122.820 0.043 0.000 1.940 34 A HA 0.306 4.627 4.320 0.000 0.000 0.219 34 A C 2.783 180.393 177.584 0.043 0.000 1.176 34 A CA 1.927 53.985 52.037 0.035 0.000 0.631 34 A CB -1.348 17.663 19.000 0.019 0.000 0.814 34 A HN 0.800 nan 8.150 nan 0.000 0.446 35 A N -1.186 121.665 122.820 0.051 0.000 1.897 35 A HA -0.023 4.297 4.320 0.000 0.000 0.215 35 A C 2.272 179.896 177.584 0.068 0.000 1.181 35 A CA 2.073 54.147 52.037 0.061 0.000 0.620 35 A CB -1.175 17.884 19.000 0.097 0.000 0.821 35 A HN 0.407 nan 8.150 nan 0.000 0.443 36 T N 0.559 115.155 114.554 0.070 0.000 2.833 36 T HA -0.058 4.293 4.350 0.000 0.000 0.269 36 T C 1.517 176.254 174.700 0.062 0.000 1.054 36 T CA 1.347 63.483 62.100 0.060 0.000 1.135 36 T CB -0.316 68.585 68.868 0.055 0.000 0.869 36 T HN 0.352 nan 8.240 nan 0.000 0.466 37 L N 0.043 121.307 121.223 0.069 0.000 2.599 37 L HA 0.258 4.598 4.340 0.000 0.000 0.230 37 L C 0.836 177.802 176.870 0.160 0.000 1.141 37 L CA 0.109 55.005 54.840 0.092 0.000 0.877 37 L CB -0.237 41.863 42.059 0.069 0.000 1.009 37 L HN 0.172 nan 8.230 nan 0.000 0.447 38 R N -1.501 119.063 120.500 0.108 0.000 3.641 38 R HA -0.234 4.106 4.340 0.000 0.000 0.286 38 R C 1.221 177.591 176.300 0.117 0.000 1.153 38 R CA 0.121 56.256 56.100 0.058 0.000 0.775 38 R CB -2.043 28.230 30.300 -0.045 0.000 1.215 38 R HN 0.194 nan 8.270 nan 0.000 0.474 39 L N -0.037 121.264 121.223 0.130 0.000 1.971 39 L HA -0.225 4.116 4.340 0.000 0.000 0.215 39 L C 2.190 179.120 176.870 0.101 0.000 1.072 39 L CA 2.308 57.228 54.840 0.134 0.000 0.758 39 L CB -0.335 41.765 42.059 0.069 0.000 0.889 39 L HN 0.245 nan 8.230 nan 0.000 0.433 40 V N -0.360 119.584 119.914 0.050 0.000 2.392 40 V HA -0.315 3.805 4.120 0.000 0.000 0.249 40 V C 2.182 178.287 176.094 0.019 0.000 1.059 40 V CA 1.922 64.243 62.300 0.034 0.000 1.051 40 V CB -0.738 31.093 31.823 0.013 0.000 0.658 40 V HN 0.504 nan 8.190 nan 0.000 0.455 41 D N -0.763 119.621 120.400 -0.028 0.000 2.097 41 D HA -0.176 4.464 4.640 0.000 0.000 0.195 41 D C 2.024 178.264 176.300 -0.101 0.000 0.989 41 D CA 1.713 55.655 54.000 -0.096 0.000 0.827 41 D CB -0.259 40.420 40.800 -0.201 0.000 0.966 41 D HN 0.605 nan 8.370 nan 0.000 0.456 42 H N 0.325 119.409 119.070 0.024 0.000 2.387 42 H HA 0.023 4.580 4.556 0.001 0.000 0.299 42 H C 2.304 177.649 175.328 0.028 0.000 1.090 42 H CA 0.623 56.685 56.048 0.024 0.000 1.332 42 H CB 0.044 29.819 29.762 0.022 0.000 1.386 42 H HN 0.109 nan 8.280 nan 0.000 0.516 43 I N 0.324 120.977 120.570 0.139 0.000 2.179 43 I HA -0.264 3.906 4.170 0.000 0.000 0.242 43 I C 1.793 177.950 176.117 0.068 0.000 1.088 43 I CA 1.183 62.542 61.300 0.098 0.000 1.357 43 I CB -0.205 37.850 38.000 0.091 0.000 1.051 43 I HN 0.246 nan 8.210 nan 0.000 0.409 44 L N 0.439 121.691 121.223 0.048 0.000 2.275 44 L HA -0.109 4.231 4.340 0.000 0.000 0.215 44 L C 2.503 179.390 176.870 0.029 0.000 1.119 44 L CA 0.827 55.686 54.840 0.032 0.000 0.790 44 L CB -0.553 41.518 42.059 0.020 0.000 0.919 44 L HN 0.222 nan 8.230 nan 0.000 0.443 45 A N -0.463 122.378 122.820 0.035 0.000 2.238 45 A HA 0.338 4.659 4.320 0.000 0.000 0.208 45 A C 1.531 179.144 177.584 0.048 0.000 1.177 45 A CA 0.798 52.856 52.037 0.035 0.000 0.804 45 A CB -0.146 18.874 19.000 0.032 0.000 0.823 45 A HN 0.484 nan 8.150 nan 0.000 0.482 46 G N -2.336 106.496 108.800 0.053 0.000 2.147 46 G HA2 0.245 4.206 3.960 0.000 0.000 0.128 46 G HA3 0.245 4.206 3.960 0.000 0.000 0.128 46 G C 0.083 175.016 174.900 0.055 0.000 1.026 46 G CA -0.098 45.031 45.100 0.048 0.000 0.693 46 G HN 1.389 nan 8.290 nan 0.000 0.499 47 A N 0.539 123.402 122.820 0.072 0.000 2.582 47 A HA 0.743 5.063 4.320 0.000 0.000 0.336 47 A C 1.113 178.738 177.584 0.067 0.000 1.445 47 A CA 0.366 52.445 52.037 0.070 0.000 0.997 47 A CB 0.324 19.378 19.000 0.089 0.000 1.148 47 A HN 0.424 nan 8.150 nan 0.000 0.514 48 R N 1.667 122.198 120.500 0.052 0.000 2.127 48 R HA -0.013 4.327 4.340 0.000 0.000 0.217 48 R C 0.635 176.970 176.300 0.058 0.000 1.074 48 R CA 1.680 57.808 56.100 0.046 0.000 0.991 48 R CB 0.120 30.435 30.300 0.026 0.000 0.895 48 R HN 0.708 nan 8.270 nan 0.000 0.450 49 T N -2.867 111.722 114.554 0.060 0.000 2.945 49 T HA 0.237 4.587 4.350 0.000 0.000 0.286 49 T C 1.225 175.980 174.700 0.092 0.000 1.025 49 T CA -0.894 61.249 62.100 0.072 0.000 1.039 49 T CB 2.068 70.963 68.868 0.045 0.000 1.068 49 T HN -0.164 nan 8.240 nan 0.000 0.497 50 V N 1.282 121.268 119.914 0.119 0.000 2.594 50 V HA -0.118 4.002 4.120 0.000 0.000 0.253 50 V C 2.726 178.846 176.094 0.044 0.000 1.069 50 V CA 1.918 64.275 62.300 0.095 0.000 1.082 50 V CB -0.885 31.003 31.823 0.107 0.000 0.680 50 V HN 0.991 nan 8.190 nan 0.000 0.469 51 K N 0.256 120.680 120.400 0.039 0.000 2.062 51 K HA -0.089 4.232 4.320 0.000 0.000 0.205 51 K C 2.225 178.829 176.600 0.006 0.000 1.051 51 K CA 1.315 57.613 56.287 0.018 0.000 0.941 51 K CB -0.228 32.283 32.500 0.018 0.000 0.719 51 K HN 0.421 nan 8.250 nan 0.000 0.440 52 A N 1.506 124.334 122.820 0.013 0.000 1.898 52 A HA -0.106 4.215 4.320 0.000 0.000 0.216 52 A C 2.106 179.678 177.584 -0.020 0.000 1.181 52 A CA 0.957 52.995 52.037 0.002 0.000 0.620 52 A CB -0.644 18.367 19.000 0.018 0.000 0.819 52 A HN 0.352 nan 8.150 nan 0.000 0.442 53 L N -0.712 120.510 121.223 -0.002 0.000 2.079 53 L HA -0.251 4.090 4.340 0.000 0.000 0.210 53 L C 2.998 179.828 176.870 -0.066 0.000 1.081 53 L CA 1.318 56.144 54.840 -0.022 0.000 0.752 53 L CB -0.379 41.694 42.059 0.024 0.000 0.896 53 L HN 0.477 nan 8.230 nan 0.000 0.433 54 A N -0.622 122.174 122.820 -0.040 0.000 1.898 54 A HA -0.133 4.188 4.320 0.000 0.000 0.216 54 A C 2.450 179.996 177.584 -0.063 0.000 1.181 54 A CA 1.466 53.476 52.037 -0.045 0.000 0.620 54 A CB -0.634 18.352 19.000 -0.023 0.000 0.819 54 A HN 0.476 nan 8.150 nan 0.000 0.442 55 A N 0.068 122.852 122.820 -0.059 0.000 1.883 55 A HA -0.186 4.135 4.320 0.000 0.000 0.217 55 A C 2.264 179.782 177.584 -0.110 0.000 1.186 55 A CA 1.551 53.550 52.037 -0.063 0.000 0.624 55 A CB -0.475 18.500 19.000 -0.042 0.000 0.822 55 A HN 0.537 nan 8.150 nan 0.000 0.444 56 R N -0.701 119.687 120.500 -0.187 0.000 2.115 56 R HA -0.069 4.271 4.340 0.000 0.000 0.226 56 R C 2.115 178.129 176.300 -0.477 0.000 1.100 56 R CA 1.711 57.589 56.100 -0.369 0.000 0.980 56 R CB -0.614 29.335 30.300 -0.586 0.000 0.875 56 R HN 0.738 nan 8.270 nan 0.000 0.445 57 T N -2.292 112.057 114.554 -0.342 0.000 3.100 57 T HA 0.007 4.357 4.350 0.000 0.000 0.253 57 T C 0.263 174.912 174.700 -0.086 0.000 1.118 57 T CA -0.065 61.924 62.100 -0.184 0.000 1.058 57 T CB 0.063 68.871 68.868 -0.100 0.000 0.953 57 T HN 0.029 nan 8.240 nan 0.000 0.515 58 D N 2.362 122.711 120.400 -0.086 0.000 2.705 58 D HA -0.115 4.525 4.640 0.000 0.000 0.240 58 D C 0.018 176.297 176.300 -0.034 0.000 1.137 58 D CA 1.312 55.283 54.000 -0.048 0.000 0.677 58 D CB -1.349 39.432 40.800 -0.031 0.000 1.049 58 D HN 0.811 nan 8.370 nan 0.000 0.427 59 T N -2.385 112.147 114.554 -0.037 0.000 2.926 59 T HA 0.660 5.011 4.350 0.000 0.000 0.289 59 T C 0.366 175.053 174.700 -0.022 0.000 1.054 59 T CA -1.143 60.941 62.100 -0.026 0.000 1.015 59 T CB 1.993 70.845 68.868 -0.026 0.000 1.167 59 T HN 0.007 nan 8.240 nan 0.000 0.526 60 R N 1.561 122.050 120.500 -0.018 0.000 2.347 60 R HA 0.225 4.565 4.340 0.000 0.000 0.304 60 R C -1.922 174.370 176.300 -0.014 0.000 1.072 60 R CA -1.796 54.295 56.100 -0.014 0.000 0.980 60 R CB 0.455 30.748 30.300 -0.012 0.000 0.986 60 R HN 0.517 nan 8.270 nan 0.000 0.448 61 P HA -0.201 nan 4.420 nan 0.000 0.216 61 P C 1.067 178.364 177.300 -0.005 0.000 1.153 61 P CA 1.142 64.239 63.100 -0.005 0.000 0.858 61 P CB 0.383 32.084 31.700 0.002 0.000 0.789 62 E N -0.071 120.127 120.200 -0.004 0.000 2.047 62 E HA -0.128 4.222 4.350 0.000 0.000 0.191 62 E C 1.985 178.578 176.600 -0.011 0.000 0.987 62 E CA 1.643 58.041 56.400 -0.003 0.000 0.799 62 E CB -1.171 28.529 29.700 -0.000 0.000 0.752 62 E HN 0.070 nan 8.360 nan 0.000 0.449 63 A N 0.298 123.109 122.820 -0.014 0.000 1.930 63 A HA -0.089 4.231 4.320 0.000 0.000 0.217 63 A C 2.196 179.764 177.584 -0.027 0.000 1.175 63 A CA 1.306 53.332 52.037 -0.019 0.000 0.627 63 A CB -0.712 18.277 19.000 -0.018 0.000 0.815 63 A HN 0.365 nan 8.150 nan 0.000 0.443 64 L N -0.763 120.442 121.223 -0.030 0.000 2.083 64 L HA -0.123 4.217 4.340 0.000 0.000 0.209 64 L C 2.230 179.057 176.870 -0.071 0.000 1.083 64 L CA 1.835 56.649 54.840 -0.043 0.000 0.752 64 L CB -0.465 41.572 42.059 -0.037 0.000 0.899 64 L HN 0.376 nan 8.230 nan 0.000 0.433 65 L N -0.619 120.567 121.223 -0.062 0.000 2.141 65 L HA -0.146 4.194 4.340 0.000 0.000 0.209 65 L C 2.605 179.423 176.870 -0.087 0.000 1.094 65 L CA 1.537 56.322 54.840 -0.092 0.000 0.763 65 L CB -0.568 41.472 42.059 -0.032 0.000 0.908 65 L HN 0.229 nan 8.230 nan 0.000 0.437 66 R N -0.933 119.539 120.500 -0.045 0.000 2.115 66 R HA -0.119 4.221 4.340 0.000 0.000 0.230 66 R C 2.176 178.464 176.300 -0.020 0.000 1.111 66 R CA 1.455 57.540 56.100 -0.025 0.000 0.976 66 R CB -0.720 29.572 30.300 -0.014 0.000 0.870 66 R HN 0.337 nan 8.270 nan 0.000 0.445 67 L N 1.171 122.374 121.223 -0.034 0.000 2.056 67 L HA -0.077 4.264 4.340 0.000 0.000 0.207 67 L C 2.108 178.955 176.870 -0.038 0.000 1.078 67 L CA 1.539 56.369 54.840 -0.016 0.000 0.749 67 L CB -0.114 41.931 42.059 -0.022 0.000 0.901 67 L HN 0.047 nan 8.230 nan 0.000 0.433 68 I N -1.184 119.302 120.570 -0.140 0.000 2.676 68 I HA -0.200 3.970 4.170 0.000 0.000 0.259 68 I C 2.482 178.454 176.117 -0.241 0.000 1.194 68 I CA 0.505 61.644 61.300 -0.268 0.000 1.473 68 I CB -0.372 37.277 38.000 -0.585 0.000 1.096 68 I HN 0.225 nan 8.210 nan 0.000 0.443 69 R N -0.104 120.313 120.500 -0.138 0.000 2.096 69 R HA -0.231 4.110 4.340 0.000 0.000 0.240 69 R C 2.381 178.698 176.300 0.028 0.000 1.139 69 R CA 1.651 57.728 56.100 -0.038 0.000 0.952 69 R CB -0.647 29.663 30.300 0.015 0.000 0.854 69 R HN 0.507 nan 8.270 nan 0.000 0.436 70 H N 0.557 119.603 119.070 -0.041 0.000 2.428 70 H HA -0.001 4.555 4.556 0.000 0.000 0.296 70 H C 2.132 177.449 175.328 -0.018 0.000 1.062 70 H CA 1.023 57.064 56.048 -0.011 0.000 1.350 70 H CB 0.201 29.973 29.762 0.017 0.000 1.403 70 H HN 0.132 nan 8.280 nan 0.000 0.533 71 L N 0.105 121.301 121.223 -0.046 0.000 2.131 71 L HA -0.153 4.188 4.340 0.000 0.000 0.210 71 L C 2.669 179.489 176.870 -0.083 0.000 1.092 71 L CA 0.542 55.333 54.840 -0.082 0.000 0.759 71 L CB -0.176 41.849 42.059 -0.057 0.000 0.903 71 L HN 0.113 nan 8.230 nan 0.000 0.435 72 V N -0.092 119.786 119.914 -0.060 0.000 2.427 72 V HA -0.232 3.888 4.120 0.000 0.000 0.248 72 V C 2.660 178.730 176.094 -0.040 0.000 1.051 72 V CA 1.733 64.031 62.300 -0.003 0.000 1.048 72 V CB -0.728 31.139 31.823 0.074 0.000 0.666 72 V HN 0.473 nan 8.190 nan 0.000 0.456 73 A N 0.442 123.207 122.820 -0.091 0.000 2.014 73 A HA -0.038 4.282 4.320 0.000 0.000 0.218 73 A C 2.022 179.516 177.584 -0.150 0.000 1.163 73 A CA 1.642 53.617 52.037 -0.103 0.000 0.652 73 A CB -0.462 18.481 19.000 -0.095 0.000 0.808 73 A HN 0.730 nan 8.150 nan 0.000 0.449 74 I N -5.753 114.683 120.570 -0.224 0.000 3.956 74 I HA 0.513 4.684 4.170 0.000 0.000 0.333 74 I C 1.091 177.143 176.117 -0.109 0.000 1.302 74 I CA 0.649 61.835 61.300 -0.190 0.000 1.122 74 I CB 0.350 38.183 38.000 -0.277 0.000 1.013 74 I HN 0.301 nan 8.210 nan 0.000 0.405 75 G N 1.663 110.413 108.800 -0.083 0.000 2.163 75 G HA2 -0.210 3.750 3.960 0.000 0.000 0.213 75 G HA3 -0.210 3.750 3.960 0.000 0.000 0.213 75 G C 0.322 175.199 174.900 -0.037 0.000 0.991 75 G CA 0.226 45.298 45.100 -0.047 0.000 0.653 75 G HN 0.273 nan 8.290 nan 0.000 0.518 76 L N -0.216 120.980 121.223 -0.045 0.000 2.354 76 L HA 0.547 4.887 4.340 0.000 0.000 0.212 76 L C 1.366 178.233 176.870 -0.005 0.000 1.091 76 L CA 1.180 55.999 54.840 -0.035 0.000 0.828 76 L CB -0.019 42.010 42.059 -0.049 0.000 0.973 76 L HN 0.382 nan 8.230 nan 0.000 0.461 77 L N -1.076 120.156 121.223 0.014 0.000 2.309 77 L HA 0.556 4.896 4.340 0.000 0.000 0.261 77 L C -0.641 176.297 176.870 0.113 0.000 1.021 77 L CA -0.714 54.169 54.840 0.073 0.000 0.823 77 L CB 2.211 44.323 42.059 0.088 0.000 1.366 77 L HN 0.036 nan 8.230 nan 0.000 0.423 78 E N -0.508 119.791 120.200 0.164 0.000 2.390 78 E HA 0.378 4.729 4.350 0.000 0.000 0.277 78 E C -1.547 175.119 176.600 0.110 0.000 0.939 78 E CA -0.930 55.557 56.400 0.145 0.000 0.769 78 E CB 2.146 31.881 29.700 0.059 0.000 1.251 78 E HN 0.463 nan 8.360 nan 0.000 0.450 79 E N 1.141 121.335 120.200 -0.011 0.000 2.316 79 E HA 0.019 4.369 4.350 0.000 0.000 0.275 79 E C -0.471 176.028 176.600 -0.168 0.000 1.029 79 E CA -0.043 56.181 56.400 -0.293 0.000 0.871 79 E CB 1.070 30.573 29.700 -0.328 0.000 1.022 79 E HN 0.448 nan 8.360 nan 0.000 0.418 80 D N 2.024 122.315 120.400 -0.182 0.000 2.628 80 D HA 0.109 4.749 4.640 0.000 0.000 0.258 80 D C 0.002 176.233 176.300 -0.114 0.000 1.165 80 D CA 0.454 54.390 54.000 -0.107 0.000 0.991 80 D CB 0.341 41.098 40.800 -0.072 0.000 1.104 80 D HN 0.454 nan 8.370 nan 0.000 0.438 81 A N 0.623 123.364 122.820 -0.131 0.000 2.269 81 A HA 0.585 4.905 4.320 0.000 0.000 0.319 81 A C -2.494 174.989 177.584 -0.168 0.000 1.110 81 A CA -1.198 50.770 52.037 -0.115 0.000 0.847 81 A CB 0.503 19.455 19.000 -0.081 0.000 1.161 81 A HN -0.011 nan 8.150 nan 0.000 0.497 82 P HA 0.198 nan 4.420 nan 0.000 0.260 82 P C 0.804 178.014 177.300 -0.150 0.000 1.185 82 P CA 2.092 65.115 63.100 -0.128 0.000 0.763 82 P CB 0.243 31.903 31.700 -0.066 0.000 0.776 83 G N 2.338 111.002 108.800 -0.228 0.000 2.198 83 G HA2 -0.276 3.685 3.960 0.000 0.000 0.260 83 G HA3 -0.276 3.685 3.960 0.000 0.000 0.260 83 G C -0.073 174.693 174.900 -0.223 0.000 1.025 83 G CA 0.285 45.291 45.100 -0.156 0.000 0.769 83 G HN 0.684 nan 8.290 nan 0.000 0.507 84 E N -0.369 119.538 120.200 -0.488 0.000 2.220 84 E HA 0.667 5.017 4.350 0.000 0.000 0.256 84 E C -0.760 175.566 176.600 -0.456 0.000 0.881 84 E CA -1.163 55.068 56.400 -0.282 0.000 0.766 84 E CB 0.712 30.322 29.700 -0.149 0.000 1.187 84 E HN 0.087 nan 8.360 nan 0.000 0.419 85 F N 2.993 122.950 119.950 0.011 0.000 2.469 85 F HA 0.583 5.110 4.527 0.000 0.000 0.332 85 F C -0.383 175.424 175.800 0.012 0.000 1.103 85 F CA -0.844 57.162 58.000 0.011 0.000 0.979 85 F CB 2.059 41.067 39.000 0.012 0.000 1.137 85 F HN 0.216 nan 8.300 nan 0.000 0.463 86 V N 4.108 124.124 119.914 0.170 0.000 2.686 86 V HA 0.428 4.548 4.120 0.000 0.000 0.306 86 V C -2.279 173.865 176.094 0.083 0.000 1.065 86 V CA -2.059 60.297 62.300 0.093 0.000 0.894 86 V CB 2.642 34.488 31.823 0.039 0.000 1.004 86 V HN 0.496 nan 8.190 nan 0.000 0.424 87 P HA 0.143 nan 4.420 nan 0.000 0.268 87 P C 0.014 177.330 177.300 0.027 0.000 1.205 87 P CA 0.204 63.327 63.100 0.039 0.000 0.771 87 P CB 0.513 32.230 31.700 0.028 0.000 0.858 88 T N -1.133 113.431 114.554 0.016 0.000 2.770 88 T HA 0.092 4.442 4.350 0.000 0.000 0.281 88 T C 1.301 176.001 174.700 -0.001 0.000 0.981 88 T CA -0.423 61.681 62.100 0.007 0.000 0.955 88 T CB 0.552 69.421 68.868 0.001 0.000 1.060 88 T HN 0.473 nan 8.240 nan 0.000 0.531 89 E N -0.483 119.716 120.200 -0.003 0.000 2.065 89 E HA -0.192 4.158 4.350 0.000 0.000 0.201 89 E C 2.008 178.594 176.600 -0.024 0.000 1.016 89 E CA 1.779 58.176 56.400 -0.005 0.000 0.818 89 E CB -0.346 29.352 29.700 -0.003 0.000 0.749 89 E HN 0.504 nan 8.360 nan 0.000 0.453 90 V N 0.369 120.263 119.914 -0.032 0.000 2.295 90 V HA -0.184 3.936 4.120 0.000 0.000 0.246 90 V C 2.418 178.470 176.094 -0.070 0.000 1.049 90 V CA 1.873 64.140 62.300 -0.055 0.000 1.024 90 V CB -0.990 30.802 31.823 -0.051 0.000 0.648 90 V HN 0.525 nan 8.190 nan 0.000 0.447 91 G N -0.871 107.900 108.800 -0.047 0.000 2.448 91 G HA2 -0.267 3.694 3.960 0.000 0.000 0.219 91 G HA3 -0.267 3.694 3.960 0.000 0.000 0.219 91 G C 1.465 176.339 174.900 -0.042 0.000 1.127 91 G CA 0.797 45.871 45.100 -0.043 0.000 0.766 91 G HN 0.555 nan 8.290 nan 0.000 0.552 92 E N -0.335 119.845 120.200 -0.034 0.000 2.338 92 E HA 0.064 4.414 4.350 0.000 0.000 0.197 92 E C 2.220 178.785 176.600 -0.058 0.000 1.007 92 E CA 0.068 56.459 56.400 -0.017 0.000 0.849 92 E CB -0.117 29.591 29.700 0.013 0.000 0.774 92 E HN 0.443 nan 8.360 nan 0.000 0.506 93 L N 0.224 121.355 121.223 -0.154 0.000 2.551 93 L HA -0.057 4.283 4.340 0.000 0.000 0.228 93 L C 1.539 178.278 176.870 -0.220 0.000 1.153 93 L CA 0.332 54.958 54.840 -0.356 0.000 0.851 93 L CB -0.037 41.794 42.059 -0.380 0.000 0.959 93 L HN 0.209 nan 8.230 nan 0.000 0.451 94 L N -0.013 121.148 121.223 -0.105 0.000 2.592 94 L HA 0.210 4.550 4.340 0.000 0.000 0.227 94 L C 1.325 178.195 176.870 -0.000 0.000 1.127 94 L CA -0.518 54.294 54.840 -0.046 0.000 0.884 94 L CB -0.187 41.845 42.059 -0.045 0.000 1.065 94 L HN 0.105 nan 8.230 nan 0.000 0.457 95 A N 0.346 123.175 122.820 0.014 0.000 2.548 95 A HA -0.109 4.211 4.320 0.000 0.000 0.247 95 A C 1.073 178.698 177.584 0.068 0.000 1.067 95 A CA 0.058 52.121 52.037 0.042 0.000 0.757 95 A CB 0.098 19.138 19.000 0.066 0.000 0.996 95 A HN 0.279 nan 8.150 nan 0.000 0.504 96 D N 1.545 121.967 120.400 0.037 0.000 2.182 96 D HA -0.183 4.457 4.640 0.000 0.000 0.201 96 D C 1.322 177.655 176.300 0.056 0.000 0.986 96 D CA 1.902 55.926 54.000 0.040 0.000 0.847 96 D CB 0.146 40.948 40.800 0.005 0.000 0.942 96 D HN 0.723 nan 8.370 nan 0.000 0.467 97 D N -1.207 119.224 120.400 0.052 0.000 2.349 97 D HA -0.153 4.487 4.640 0.000 0.000 0.224 97 D C 0.530 176.862 176.300 0.054 0.000 1.029 97 D CA -0.070 53.954 54.000 0.040 0.000 0.879 97 D CB -0.711 40.099 40.800 0.018 0.000 0.906 97 D HN 0.350 nan 8.370 nan 0.000 0.528 98 H N 1.636 120.716 119.070 0.016 0.000 2.815 98 H HA 0.075 4.632 4.556 0.000 0.000 0.350 98 H C -1.541 173.803 175.328 0.027 0.000 1.080 98 H CA -0.898 55.161 56.048 0.019 0.000 1.433 98 H CB 1.842 31.616 29.762 0.020 0.000 1.432 98 H HN -0.134 nan 8.280 nan 0.000 0.592 99 P HA -0.007 nan 4.420 nan 0.000 0.223 99 P C 0.833 178.184 177.300 0.084 0.000 1.151 99 P CA 1.190 64.236 63.100 -0.090 0.000 0.787 99 P CB 0.153 31.743 31.700 -0.183 0.000 0.788 100 A N 0.260 123.253 122.820 0.289 0.000 2.206 100 A HA 0.400 4.720 4.320 0.000 0.000 0.211 100 A C 1.420 179.151 177.584 0.245 0.000 1.158 100 A CA 0.702 52.879 52.037 0.233 0.000 0.761 100 A CB -1.234 17.901 19.000 0.225 0.000 0.801 100 A HN 0.140 nan 8.150 nan 0.000 0.473 101 A N -1.172 121.817 122.820 0.282 0.000 2.799 101 A HA -0.274 4.047 4.320 0.000 0.000 0.287 101 A C 1.279 179.087 177.584 0.375 0.000 1.484 101 A CA 1.333 53.536 52.037 0.278 0.000 0.813 101 A CB -1.918 17.237 19.000 0.258 0.000 1.009 101 A HN 0.473 nan 8.150 nan 0.000 0.545 102 Q N -0.508 119.451 119.800 0.265 0.000 2.226 102 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 102 Q C 2.129 178.334 176.000 0.342 0.000 0.975 102 Q CA 1.627 57.612 55.803 0.304 0.000 0.866 102 Q CB -0.259 28.531 28.738 0.087 0.000 0.915 102 Q HN 0.888 nan 8.270 nan 0.000 0.440 103 R N 0.105 120.719 120.500 0.190 0.000 2.081 103 R HA -0.104 4.236 4.340 0.000 0.000 0.235 103 R C 1.941 178.347 176.300 0.176 0.000 1.131 103 R CA 1.333 57.520 56.100 0.145 0.000 0.960 103 R CB -0.079 30.268 30.300 0.079 0.000 0.856 103 R HN 0.204 nan 8.270 nan 0.000 0.436 104 A N 0.192 123.103 122.820 0.152 0.000 1.877 104 A HA -0.175 4.145 4.320 0.000 0.000 0.216 104 A C 1.840 179.448 177.584 0.041 0.000 1.186 104 A CA 1.258 53.323 52.037 0.047 0.000 0.620 104 A CB -1.124 17.847 19.000 -0.048 0.000 0.822 104 A HN 0.560 nan 8.150 nan 0.000 0.443 105 W N -0.441 120.890 121.300 0.051 0.000 2.424 105 W HA -0.109 4.551 4.660 0.000 0.000 0.264 105 W C 1.779 178.219 176.519 -0.133 0.000 1.229 105 W CA 1.432 58.759 57.345 -0.029 0.000 1.208 105 W CB -0.182 29.249 29.460 -0.048 0.000 1.127 105 W HN 0.514 nan 8.180 nan 0.000 0.588 106 H N -1.794 117.402 119.070 0.210 0.000 2.672 106 H HA 0.061 4.618 4.556 0.000 0.000 0.277 106 H C -0.050 175.335 175.328 0.094 0.000 1.074 106 H CA 0.030 56.166 56.048 0.147 0.000 1.173 106 H CB 0.147 29.981 29.762 0.119 0.000 1.558 106 H HN -0.076 nan 8.280 nan 0.000 0.539 107 D N 1.377 121.866 120.400 0.147 0.000 2.317 107 D HA 0.023 4.664 4.640 0.000 0.000 0.252 107 D C 1.130 177.462 176.300 0.054 0.000 1.174 107 D CA -0.263 53.788 54.000 0.085 0.000 0.866 107 D CB 1.250 42.079 40.800 0.047 0.000 1.127 107 D HN 0.188 nan 8.370 nan 0.000 0.467 108 L N 2.923 124.180 121.223 0.057 0.000 2.465 108 L HA -0.073 4.268 4.340 0.000 0.000 0.224 108 L C 2.257 179.135 176.870 0.014 0.000 1.145 108 L CA 0.599 55.467 54.840 0.046 0.000 0.834 108 L CB -0.129 41.963 42.059 0.055 0.000 0.944 108 L HN 0.394 nan 8.230 nan 0.000 0.451 109 T N -1.286 113.270 114.554 0.002 0.000 2.978 109 T HA 0.001 4.352 4.350 0.000 0.000 0.262 109 T C 0.997 175.669 174.700 -0.046 0.000 1.063 109 T CA 0.567 62.654 62.100 -0.021 0.000 1.140 109 T CB 0.102 68.963 68.868 -0.012 0.000 0.886 109 T HN 0.305 nan 8.240 nan 0.000 0.470 110 Q N -0.300 119.473 119.800 -0.044 0.000 2.249 110 Q HA 0.565 4.905 4.340 0.000 0.000 0.226 110 Q C 1.463 177.418 176.000 -0.075 0.000 0.983 110 Q CA -0.316 55.444 55.803 -0.072 0.000 0.930 110 Q CB 1.020 29.701 28.738 -0.094 0.000 1.193 110 Q HN 0.234 nan 8.270 nan 0.000 0.508 111 A N 0.902 123.677 122.820 -0.075 0.000 1.930 111 A HA -0.111 4.209 4.320 0.000 0.000 0.217 111 A C 1.898 179.482 177.584 0.000 0.000 1.175 111 A CA 1.346 53.355 52.037 -0.047 0.000 0.627 111 A CB -0.432 18.584 19.000 0.028 0.000 0.815 111 A HN 0.502 nan 8.150 nan 0.000 0.443 112 V N -0.452 119.464 119.914 0.002 0.000 2.346 112 V HA -0.137 3.983 4.120 0.000 0.000 0.244 112 V C 2.997 179.140 176.094 0.082 0.000 1.037 112 V CA 1.744 64.084 62.300 0.067 0.000 1.029 112 V CB -1.014 30.860 31.823 0.085 0.000 0.663 112 V HN 0.573 nan 8.190 nan 0.000 0.454 113 A N -0.111 122.747 122.820 0.063 0.000 1.969 113 A HA -0.195 4.126 4.320 0.000 0.000 0.218 113 A C 2.357 179.996 177.584 0.090 0.000 1.169 113 A CA 1.712 53.806 52.037 0.096 0.000 0.635 113 A CB -0.518 18.530 19.000 0.079 0.000 0.810 113 A HN 0.472 nan 8.150 nan 0.000 0.445 114 R N -0.249 120.269 120.500 0.031 0.000 2.073 114 R HA -0.117 4.223 4.340 0.000 0.000 0.234 114 R C 2.226 178.571 176.300 0.075 0.000 1.134 114 R CA 1.500 57.608 56.100 0.012 0.000 0.952 114 R CB -0.370 29.848 30.300 -0.137 0.000 0.850 114 R HN 0.428 nan 8.270 nan 0.000 0.433 115 A N 0.679 123.491 122.820 -0.014 0.000 2.015 115 A HA -0.131 4.189 4.320 0.000 0.000 0.219 115 A C 1.534 179.106 177.584 -0.020 0.000 1.163 115 A CA 1.537 53.496 52.037 -0.130 0.000 0.646 115 A CB -0.323 18.186 19.000 -0.819 0.000 0.806 115 A HN 0.365 nan 8.150 nan 0.000 0.448 116 D N -0.105 120.426 120.400 0.218 0.000 2.263 116 D HA -0.107 4.533 4.640 0.000 0.000 0.208 116 D C 1.549 178.092 176.300 0.405 0.000 0.971 116 D CA 0.821 55.140 54.000 0.533 0.000 0.867 116 D CB -0.193 40.891 40.800 0.474 0.000 0.929 116 D HN 0.486 nan 8.370 nan 0.000 0.492 117 I N 0.974 121.688 120.570 0.241 0.000 2.423 117 I HA -0.245 3.925 4.170 0.000 0.000 0.254 117 I C 2.270 178.444 176.117 0.096 0.000 1.151 117 I CA 0.694 62.082 61.300 0.148 0.000 1.421 117 I CB -0.116 37.934 38.000 0.083 0.000 1.079 117 I HN -0.144 nan 8.210 nan 0.000 0.431 118 S N 0.119 115.876 115.700 0.096 0.000 2.423 118 S HA -0.207 4.263 4.470 0.000 0.000 0.238 118 S C 1.793 176.391 174.600 -0.004 0.000 1.028 118 S CA 1.428 59.646 58.200 0.030 0.000 1.000 118 S CB -0.556 62.723 63.200 0.131 0.000 0.797 118 S HN 0.421 nan 8.310 nan 0.000 0.487 119 F N 1.804 121.845 119.950 0.152 0.000 2.451 119 F HA -0.099 4.429 4.527 0.000 0.000 0.299 119 F C 2.787 178.618 175.800 0.053 0.000 1.101 119 F CA 1.087 59.142 58.000 0.091 0.000 1.436 119 F CB -0.719 38.336 39.000 0.092 0.000 1.074 119 F HN 0.290 nan 8.300 nan 0.000 0.553 120 T N -1.786 112.883 114.554 0.191 0.000 2.929 120 T HA -0.142 4.208 4.350 0.000 0.000 0.271 120 T C 1.450 176.189 174.700 0.065 0.000 1.085 120 T CA 0.772 62.934 62.100 0.104 0.000 1.125 120 T CB -0.226 68.671 68.868 0.049 0.000 0.874 120 T HN 0.210 nan 8.240 nan 0.000 0.494 121 R N 0.536 121.066 120.500 0.051 0.000 2.696 121 R HA 0.404 4.744 4.340 0.000 0.000 0.355 121 R C 1.535 177.862 176.300 0.046 0.000 1.138 121 R CA -0.276 55.841 56.100 0.029 0.000 1.059 121 R CB -0.153 30.143 30.300 -0.007 0.000 1.380 121 R HN 0.347 nan 8.270 nan 0.000 0.578 122 L N 1.718 122.998 121.223 0.095 0.000 2.043 122 L HA -0.128 4.213 4.340 0.000 0.000 0.212 122 L C -0.758 176.153 176.870 0.067 0.000 1.075 122 L CA 2.116 57.021 54.840 0.108 0.000 0.752 122 L CB -0.889 41.287 42.059 0.195 0.000 0.891 122 L HN 0.064 nan 8.230 nan 0.000 0.432 123 P HA -0.181 nan 4.420 nan 0.000 0.217 123 P C 0.965 178.284 177.300 0.031 0.000 1.151 123 P CA 1.559 64.684 63.100 0.041 0.000 0.849 123 P CB -0.032 31.689 31.700 0.035 0.000 0.787 124 D N -0.957 119.458 120.400 0.025 0.000 2.117 124 D HA -0.104 4.537 4.640 0.000 0.000 0.197 124 D C 1.990 178.301 176.300 0.018 0.000 0.987 124 D CA 1.583 55.593 54.000 0.017 0.000 0.829 124 D CB -0.728 40.078 40.800 0.010 0.000 0.961 124 D HN 0.069 nan 8.370 nan 0.000 0.460 125 A N 0.681 123.512 122.820 0.018 0.000 2.015 125 A HA -0.106 4.215 4.320 0.000 0.000 0.219 125 A C 2.066 179.661 177.584 0.019 0.000 1.163 125 A CA 0.717 52.761 52.037 0.012 0.000 0.646 125 A CB -0.291 18.707 19.000 -0.003 0.000 0.806 125 A HN 0.137 nan 8.150 nan 0.000 0.448 126 I N -0.973 119.614 120.570 0.028 0.000 2.584 126 I HA -0.030 4.140 4.170 0.000 0.000 0.255 126 I C 2.395 178.528 176.117 0.026 0.000 1.145 126 I CA 0.905 62.224 61.300 0.031 0.000 1.462 126 I CB -1.136 36.887 38.000 0.039 0.000 1.102 126 I HN 0.357 nan 8.210 nan 0.000 0.433 127 R N 0.766 121.280 120.500 0.024 0.000 2.066 127 R HA -0.142 4.198 4.340 0.000 0.000 0.232 127 R C 2.215 178.526 176.300 0.019 0.000 1.131 127 R CA 2.235 58.347 56.100 0.021 0.000 0.955 127 R CB -0.005 30.306 30.300 0.018 0.000 0.851 127 R HN 0.499 nan 8.270 nan 0.000 0.432 128 T N -4.826 109.739 114.554 0.019 0.000 2.990 128 T HA 0.179 4.529 4.350 0.000 0.000 0.250 128 T C 1.291 176.004 174.700 0.021 0.000 1.041 128 T CA 0.535 62.646 62.100 0.019 0.000 1.010 128 T CB 0.874 69.753 68.868 0.019 0.000 1.003 128 T HN 0.360 nan 8.240 nan 0.000 0.499 129 G N 2.101 110.913 108.800 0.020 0.000 2.168 129 G HA2 -0.248 3.713 3.960 0.000 0.000 0.257 129 G HA3 -0.248 3.713 3.960 0.000 0.000 0.257 129 G C 0.089 175.001 174.900 0.020 0.000 0.997 129 G CA 0.141 45.252 45.100 0.019 0.000 0.708 129 G HN 0.661 nan 8.290 nan 0.000 0.520 130 R N 0.172 120.684 120.500 0.020 0.000 2.711 130 R HA 0.479 4.819 4.340 0.000 0.000 0.284 130 R C -2.427 173.884 176.300 0.018 0.000 0.968 130 R CA -1.846 54.270 56.100 0.026 0.000 0.924 130 R CB 1.939 32.260 30.300 0.035 0.000 1.162 130 R HN 0.129 nan 8.270 nan 0.000 0.465 131 P HA 0.065 nan 4.420 nan 0.000 0.272 131 P C 0.011 177.342 177.300 0.051 0.000 1.230 131 P CA -0.007 63.109 63.100 0.027 0.000 0.788 131 P CB 0.844 32.565 31.700 0.035 0.000 0.949 132 T N 0.135 114.725 114.554 0.060 0.000 3.014 132 T HA 0.001 4.351 4.350 0.000 0.000 0.250 132 T C 1.367 176.108 174.700 0.068 0.000 1.060 132 T CA 0.265 62.388 62.100 0.040 0.000 1.040 132 T CB -0.655 68.213 68.868 0.000 0.000 0.971 132 T HN 0.370 nan 8.240 nan 0.000 0.497 133 Y N 2.333 122.644 120.300 0.018 0.000 2.128 133 Y HA -0.172 4.379 4.550 0.001 0.000 0.284 133 Y C 2.417 178.350 175.900 0.055 0.000 1.154 133 Y CA 2.133 60.270 58.100 0.062 0.000 1.149 133 Y CB 0.101 38.629 38.460 0.112 0.000 0.976 133 Y HN 0.260 nan 8.280 nan 0.000 0.505 134 E N -0.266 120.105 120.200 0.284 0.000 2.106 134 E HA -0.210 4.140 4.350 0.000 0.000 0.192 134 E C 2.181 178.800 176.600 0.032 0.000 0.984 134 E CA 1.474 57.987 56.400 0.188 0.000 0.806 134 E CB -0.299 29.499 29.700 0.163 0.000 0.750 134 E HN 0.554 nan 8.360 nan 0.000 0.458 135 S N -0.093 115.603 115.700 -0.005 0.000 2.442 135 S HA -0.132 4.338 4.470 0.000 0.000 0.236 135 S C 1.843 176.362 174.600 -0.134 0.000 1.007 135 S CA 1.057 59.226 58.200 -0.051 0.000 0.965 135 S CB -0.311 62.865 63.200 -0.040 0.000 0.773 135 S HN 0.363 nan 8.310 nan 0.000 0.504 136 I N -1.286 119.131 120.570 -0.254 0.000 2.810 136 I HA 0.152 4.323 4.170 0.000 0.000 0.262 136 I C 1.625 177.406 176.117 -0.561 0.000 1.131 136 I CA 0.735 61.743 61.300 -0.486 0.000 1.453 136 I CB 0.047 37.590 38.000 -0.761 0.000 1.161 136 I HN 0.222 nan 8.210 nan 0.000 0.444 137 Y N -0.195 119.953 120.300 -0.254 0.000 2.445 137 Y HA 0.344 4.894 4.550 0.000 0.000 0.247 137 Y C 1.794 177.636 175.900 -0.095 0.000 1.129 137 Y CA 0.245 58.205 58.100 -0.233 0.000 1.251 137 Y CB 1.178 39.371 38.460 -0.445 0.000 1.176 137 Y HN 0.208 nan 8.280 nan 0.000 0.522 138 G N 0.587 109.423 108.800 0.060 0.000 2.213 138 G HA2 -0.233 3.727 3.960 0.000 0.000 0.236 138 G HA3 -0.233 3.727 3.960 0.000 0.000 0.236 138 G C 0.107 175.058 174.900 0.084 0.000 0.991 138 G CA -0.119 45.014 45.100 0.056 0.000 0.629 138 G HN 0.276 nan 8.290 nan 0.000 0.517 139 K N 0.766 121.252 120.400 0.142 0.000 2.508 139 K HA 0.540 4.860 4.320 0.000 0.000 0.260 139 K C -2.783 173.951 176.600 0.224 0.000 0.949 139 K CA -2.039 54.333 56.287 0.142 0.000 0.834 139 K CB 3.224 35.782 32.500 0.096 0.000 1.365 139 K HN -0.008 nan 8.250 nan 0.000 0.437 140 P HA -0.043 nan 4.420 nan 0.000 0.270 140 P C 0.362 177.659 177.300 -0.006 0.000 1.223 140 P CA -0.184 62.993 63.100 0.129 0.000 0.785 140 P CB 0.450 32.219 31.700 0.114 0.000 0.923 141 F N 1.800 121.488 119.950 -0.437 0.000 2.063 141 F HA -0.257 4.270 4.527 0.000 0.000 0.298 141 F C 2.020 177.442 175.800 -0.630 0.000 1.109 141 F CA 1.791 59.224 58.000 -0.944 0.000 1.212 141 F CB -0.886 37.430 39.000 -1.140 0.000 0.973 141 F HN 0.246 nan 8.300 nan 0.000 0.480 142 Y N -0.167 119.970 120.300 -0.271 0.000 2.475 142 Y HA -0.032 4.518 4.550 0.000 0.000 0.289 142 Y C 2.322 178.098 175.900 -0.207 0.000 1.121 142 Y CA 0.778 58.698 58.100 -0.300 0.000 1.257 142 Y CB -0.229 38.204 38.460 -0.045 0.000 1.026 142 Y HN 0.128 nan 8.280 nan 0.000 0.555 143 E N 0.126 120.341 120.200 0.026 0.000 2.106 143 E HA -0.222 4.128 4.350 0.000 0.000 0.192 143 E C 1.441 178.008 176.600 -0.055 0.000 0.984 143 E CA 1.302 57.706 56.400 0.008 0.000 0.806 143 E CB -0.074 29.654 29.700 0.046 0.000 0.750 143 E HN 0.371 nan 8.360 nan 0.000 0.458 144 D N 0.860 121.199 120.400 -0.102 0.000 2.106 144 D HA -0.169 4.471 4.640 0.000 0.000 0.191 144 D C 1.878 178.060 176.300 -0.197 0.000 0.997 144 D CA 1.086 55.017 54.000 -0.115 0.000 0.834 144 D CB -0.076 40.690 40.800 -0.056 0.000 0.956 144 D HN 0.070 nan 8.370 nan 0.000 0.448 145 L N -0.088 120.934 121.223 -0.336 0.000 2.187 145 L HA -0.122 4.218 4.340 0.000 0.000 0.213 145 L C 2.532 179.314 176.870 -0.147 0.000 1.100 145 L CA 1.017 55.679 54.840 -0.296 0.000 0.765 145 L CB -0.655 41.151 42.059 -0.422 0.000 0.904 145 L HN 0.075 nan 8.230 nan 0.000 0.437 146 A N 0.304 123.063 122.820 -0.102 0.000 1.969 146 A HA -0.054 4.266 4.320 0.000 0.000 0.218 146 A C 2.109 179.663 177.584 -0.050 0.000 1.169 146 A CA 1.615 53.619 52.037 -0.055 0.000 0.635 146 A CB -0.690 18.292 19.000 -0.028 0.000 0.810 146 A HN 0.444 nan 8.150 nan 0.000 0.445 147 G N -1.770 106.996 108.800 -0.058 0.000 3.502 147 G HA2 0.338 4.299 3.960 0.000 0.000 0.267 147 G HA3 0.338 4.299 3.960 0.000 0.000 0.267 147 G C 0.351 175.217 174.900 -0.057 0.000 1.090 147 G CA -0.368 44.705 45.100 -0.046 0.000 0.795 147 G HN 0.161 nan 8.290 nan 0.000 0.535 148 R N 0.285 120.739 120.500 -0.077 0.000 2.721 148 R HA 0.211 4.552 4.340 0.000 0.000 0.272 148 R C -2.275 173.980 176.300 -0.076 0.000 1.721 148 R CA -1.380 54.672 56.100 -0.080 0.000 1.325 148 R CB 1.970 32.205 30.300 -0.108 0.000 1.271 148 R HN -0.042 nan 8.270 nan 0.000 0.556 149 P HA -0.231 nan 4.420 nan 0.000 0.217 149 P C 1.046 178.319 177.300 -0.045 0.000 1.151 149 P CA 1.183 64.258 63.100 -0.042 0.000 0.849 149 P CB 0.427 32.108 31.700 -0.031 0.000 0.787 150 D N -0.400 119.970 120.400 -0.051 0.000 2.355 150 D HA -0.208 4.433 4.640 0.000 0.000 0.192 150 D C 1.677 177.938 176.300 -0.065 0.000 1.014 150 D CA 1.595 55.561 54.000 -0.056 0.000 0.862 150 D CB -0.760 40.001 40.800 -0.066 0.000 0.986 150 D HN 0.121 nan 8.370 nan 0.000 0.456 151 L N -0.828 120.340 121.223 -0.092 0.000 2.307 151 L HA 0.116 4.457 4.340 0.000 0.000 0.211 151 L C 2.428 179.249 176.870 -0.081 0.000 1.099 151 L CA 0.016 54.791 54.840 -0.109 0.000 0.816 151 L CB -0.270 41.679 42.059 -0.183 0.000 0.952 151 L HN -0.056 nan 8.230 nan 0.000 0.455 152 R N 1.600 122.050 120.500 -0.084 0.000 2.115 152 R HA -0.208 4.132 4.340 0.000 0.000 0.239 152 R C 2.252 178.577 176.300 0.042 0.000 1.133 152 R CA 2.216 58.298 56.100 -0.029 0.000 0.935 152 R CB -0.756 29.523 30.300 -0.034 0.000 0.853 152 R HN 0.310 nan 8.270 nan 0.000 0.433 153 A N -0.641 122.182 122.820 0.005 0.000 1.930 153 A HA -0.122 4.199 4.320 0.000 0.000 0.217 153 A C 2.249 179.824 177.584 -0.015 0.000 1.175 153 A CA 1.879 53.917 52.037 0.001 0.000 0.627 153 A CB -0.870 18.121 19.000 -0.014 0.000 0.815 153 A HN 0.598 nan 8.150 nan 0.000 0.443 154 S N -1.294 114.390 115.700 -0.025 0.000 2.387 154 S HA -0.135 4.336 4.470 0.000 0.000 0.226 154 S C 1.862 176.408 174.600 -0.089 0.000 1.026 154 S CA 1.323 59.482 58.200 -0.068 0.000 0.972 154 S CB -0.621 62.534 63.200 -0.076 0.000 0.814 154 S HN 0.529 nan 8.310 nan 0.000 0.477 155 F N 2.977 122.831 119.950 -0.161 0.000 2.075 155 F HA -0.052 4.475 4.527 0.000 0.000 0.297 155 F C 1.886 177.621 175.800 -0.108 0.000 1.113 155 F CA 2.139 60.051 58.000 -0.147 0.000 1.218 155 F CB -0.591 38.357 39.000 -0.087 0.000 0.984 155 F HN 0.161 nan 8.300 nan 0.000 0.472 156 D N -0.259 120.155 120.400 0.022 0.000 2.149 156 D HA -0.166 4.474 4.640 0.000 0.000 0.198 156 D C 2.439 178.636 176.300 -0.172 0.000 0.990 156 D CA 1.671 55.633 54.000 -0.062 0.000 0.839 156 D CB -0.493 40.334 40.800 0.045 0.000 0.948 156 D HN 0.274 nan 8.370 nan 0.000 0.460 157 S N -0.106 115.495 115.700 -0.164 0.000 2.414 157 S HA 0.037 4.507 4.470 0.000 0.000 0.227 157 S C 2.143 176.599 174.600 -0.240 0.000 1.022 157 S CA 0.131 58.233 58.200 -0.162 0.000 0.958 157 S CB 0.074 63.202 63.200 -0.120 0.000 0.797 157 S HN 0.214 nan 8.310 nan 0.000 0.493 158 L N 1.120 122.097 121.223 -0.410 0.000 1.994 158 L HA -0.056 4.284 4.340 0.000 0.000 0.208 158 L C 2.177 178.802 176.870 -0.409 0.000 1.071 158 L CA 1.124 55.561 54.840 -0.671 0.000 0.745 158 L CB -0.494 40.823 42.059 -1.236 0.000 0.892 158 L HN 0.296 nan 8.230 nan 0.000 0.431 159 L N -0.444 120.514 121.223 -0.442 0.000 2.201 159 L HA -0.106 4.234 4.340 0.000 0.000 0.212 159 L C 1.938 178.758 176.870 -0.084 0.000 1.105 159 L CA 0.983 55.695 54.840 -0.213 0.000 0.775 159 L CB -0.576 41.263 42.059 -0.367 0.000 0.913 159 L HN 0.250 nan 8.230 nan 0.000 0.440 160 A N -0.983 121.773 122.820 -0.107 0.000 2.610 160 A HA 0.058 4.379 4.320 0.000 0.000 0.286 160 A C 1.915 179.459 177.584 -0.067 0.000 1.306 160 A CA 0.063 52.062 52.037 -0.063 0.000 0.942 160 A CB -0.820 18.120 19.000 -0.100 0.000 1.112 160 A HN 0.609 nan 8.150 nan 0.000 0.527 161 C N -2.148 117.135 119.300 -0.029 0.000 2.437 161 C HA 0.048 4.509 4.460 0.000 0.000 0.283 161 C C 1.374 176.369 174.990 0.007 0.000 1.424 161 C CA 1.349 60.373 59.018 0.010 0.000 1.782 161 C CB -0.513 27.294 27.740 0.113 0.000 1.833 161 C HN 0.535 nan 8.230 nan 0.000 0.532 162 D N -0.633 119.750 120.400 -0.028 0.000 2.474 162 D HA 0.053 4.693 4.640 0.000 0.000 0.213 162 D C 2.099 178.334 176.300 -0.108 0.000 1.120 162 D CA 0.164 54.121 54.000 -0.072 0.000 0.836 162 D CB -0.381 40.347 40.800 -0.121 0.000 1.019 162 D HN 0.528 nan 8.370 nan 0.000 0.507 163 Q N 0.331 120.087 119.800 -0.074 0.000 2.231 163 Q HA -0.254 4.086 4.340 0.000 0.000 0.217 163 Q C 0.745 176.785 176.000 0.067 0.000 1.013 163 Q CA 2.076 57.877 55.803 -0.004 0.000 0.917 163 Q CB 0.087 28.755 28.738 -0.117 0.000 0.968 163 Q HN 0.291 nan 8.270 nan 0.000 0.414 164 D N -1.569 118.866 120.400 0.058 0.000 2.269 164 D HA -0.088 4.552 4.640 0.000 0.000 0.208 164 D C 1.531 177.864 176.300 0.055 0.000 0.963 164 D CA 1.387 55.451 54.000 0.107 0.000 0.864 164 D CB 0.409 41.266 40.800 0.095 0.000 0.936 164 D HN 0.389 nan 8.370 nan 0.000 0.505 165 V N -3.842 116.061 119.914 -0.020 0.000 3.426 165 V HA 0.460 4.580 4.120 0.000 0.000 0.279 165 V C 1.877 177.876 176.094 -0.157 0.000 1.544 165 V CA 0.381 62.650 62.300 -0.052 0.000 1.017 165 V CB 0.178 31.977 31.823 -0.041 0.000 0.821 165 V HN -0.020 nan 8.190 nan 0.000 0.432 166 A N 0.652 123.272 122.820 -0.333 0.000 2.019 166 A HA 0.107 4.427 4.320 0.000 0.000 0.219 166 A C 1.708 178.851 177.584 -0.735 0.000 1.164 166 A CA 2.040 53.729 52.037 -0.580 0.000 0.644 166 A CB -0.776 17.698 19.000 -0.877 0.000 0.805 166 A HN 0.667 nan 8.150 nan 0.000 0.449 167 F N -1.077 118.729 119.950 -0.240 0.000 2.678 167 F HA 0.134 4.662 4.527 0.000 0.000 0.305 167 F C 1.417 177.050 175.800 -0.279 0.000 1.090 167 F CA -0.249 57.446 58.000 -0.508 0.000 1.272 167 F CB 0.270 38.859 39.000 -0.685 0.000 1.060 167 F HN 0.053 nan 8.300 nan 0.000 0.576 168 D N 1.199 121.588 120.400 -0.018 0.000 2.097 168 D HA -0.155 4.485 4.640 0.000 0.000 0.195 168 D C 2.395 178.729 176.300 0.058 0.000 0.989 168 D CA 1.514 55.538 54.000 0.041 0.000 0.827 168 D CB -0.335 40.482 40.800 0.028 0.000 0.966 168 D HN 0.207 nan 8.370 nan 0.000 0.456 169 A N 1.445 124.280 122.820 0.024 0.000 1.858 169 A HA -0.116 4.205 4.320 0.000 0.000 0.216 169 A C -0.235 177.405 177.584 0.094 0.000 1.190 169 A CA 1.711 53.781 52.037 0.056 0.000 0.617 169 A CB -1.645 17.381 19.000 0.044 0.000 0.827 169 A HN 0.230 nan 8.150 nan 0.000 0.443 170 P HA -0.135 nan 4.420 nan 0.000 0.216 170 P C 1.545 179.024 177.300 0.299 0.000 1.150 170 P CA 1.979 65.165 63.100 0.142 0.000 0.837 170 P CB -0.221 31.471 31.700 -0.014 0.000 0.786 171 A N 0.364 123.394 122.820 0.351 0.000 1.969 171 A HA 0.002 4.323 4.320 0.000 0.000 0.218 171 A C 2.407 180.297 177.584 0.510 0.000 1.169 171 A CA 1.856 54.240 52.037 0.579 0.000 0.635 171 A CB -1.380 17.878 19.000 0.430 0.000 0.810 171 A HN 0.236 nan 8.150 nan 0.000 0.445 172 A N -0.616 122.379 122.820 0.293 0.000 2.066 172 A HA 0.367 4.688 4.320 0.000 0.000 0.218 172 A C 2.135 179.823 177.584 0.172 0.000 1.157 172 A CA 1.391 53.558 52.037 0.217 0.000 0.670 172 A CB -0.508 18.576 19.000 0.141 0.000 0.804 172 A HN 0.978 nan 8.150 nan 0.000 0.453 173 A N -2.393 120.532 122.820 0.175 0.000 2.251 173 A HA 0.413 4.734 4.320 0.000 0.000 0.209 173 A C 0.348 177.998 177.584 0.111 0.000 1.187 173 A CA 0.071 52.181 52.037 0.122 0.000 0.823 173 A CB -0.271 18.803 19.000 0.123 0.000 0.846 173 A HN 0.490 nan 8.150 nan 0.000 0.486 174 Y N -0.398 119.857 120.300 -0.075 0.000 2.485 174 Y HA 0.514 5.065 4.550 0.001 0.000 0.345 174 Y C -1.022 174.583 175.900 -0.492 0.000 0.998 174 Y CA -1.785 56.114 58.100 -0.335 0.000 1.059 174 Y CB 1.392 39.531 38.460 -0.535 0.000 1.234 174 Y HN 0.131 nan 8.280 nan 0.000 0.461 175 D N 3.478 123.277 120.400 -1.001 0.000 2.313 175 D HA 0.112 4.752 4.640 0.000 0.000 0.239 175 D C -0.754 175.156 176.300 -0.651 0.000 1.142 175 D CA -0.147 53.477 54.000 -0.626 0.000 0.847 175 D CB 0.399 40.922 40.800 -0.461 0.000 1.082 175 D HN 0.617 nan 8.370 nan 0.000 0.480 176 W N 2.534 123.853 121.300 0.031 0.000 3.330 176 W HA 0.118 4.778 4.660 0.001 0.000 0.348 176 W C 1.849 178.502 176.519 0.223 0.000 1.205 176 W CA -0.328 57.109 57.345 0.154 0.000 1.841 176 W CB 0.384 29.937 29.460 0.155 0.000 1.084 176 W HN 0.333 nan 8.180 nan 0.000 0.665 177 T N 0.574 115.274 114.554 0.242 0.000 2.746 177 T HA -0.167 4.183 4.350 0.000 0.000 0.267 177 T C 1.344 176.136 174.700 0.154 0.000 1.039 177 T CA 1.245 63.436 62.100 0.152 0.000 1.142 177 T CB -0.167 68.712 68.868 0.018 0.000 0.866 177 T HN 0.089 nan 8.240 nan 0.000 0.444 178 N N 1.161 119.943 118.700 0.137 0.000 2.251 178 N HA 0.168 4.908 4.740 0.000 0.000 0.217 178 N C -0.693 174.930 175.510 0.188 0.000 1.124 178 N CA 0.042 53.164 53.050 0.121 0.000 0.843 178 N CB 0.685 39.203 38.487 0.051 0.000 1.024 178 N HN 0.210 nan 8.380 nan 0.000 0.501 179 V N 1.335 121.433 119.914 0.307 0.000 2.383 179 V HA 0.281 4.401 4.120 0.000 0.000 0.275 179 V C 1.236 177.487 176.094 0.262 0.000 1.036 179 V CA -0.372 62.118 62.300 0.317 0.000 0.889 179 V CB 1.887 34.022 31.823 0.520 0.000 0.985 179 V HN 0.078 nan 8.190 nan 0.000 0.459 180 R N 1.630 122.246 120.500 0.195 0.000 2.142 180 R HA 0.226 4.566 4.340 0.000 0.000 0.204 180 R C 0.491 176.862 176.300 0.118 0.000 1.059 180 R CA 0.192 56.387 56.100 0.158 0.000 1.055 180 R CB 0.381 30.771 30.300 0.151 0.000 0.976 180 R HN 0.668 nan 8.270 nan 0.000 0.483 181 H N 0.247 119.339 119.070 0.037 0.000 2.679 181 H HA 0.381 4.937 4.556 0.000 0.000 0.360 181 H C -1.500 173.832 175.328 0.006 0.000 1.105 181 H CA -0.584 55.464 56.048 -0.001 0.000 1.196 181 H CB 2.099 31.859 29.762 -0.002 0.000 1.636 181 H HN -0.204 nan 8.280 nan 0.000 0.531 182 V N 6.119 125.850 119.914 -0.305 0.000 2.495 182 V HA 0.280 4.400 4.120 0.000 0.000 0.298 182 V C 0.027 176.050 176.094 -0.118 0.000 1.031 182 V CA -0.746 61.463 62.300 -0.151 0.000 0.871 182 V CB 2.042 33.705 31.823 -0.267 0.000 0.988 182 V HN 0.555 nan 8.190 nan 0.000 0.432 183 L N 3.757 124.978 121.223 -0.003 0.000 2.287 183 L HA 0.542 4.882 4.340 0.000 0.000 0.287 183 L C -0.802 176.021 176.870 -0.077 0.000 1.022 183 L CA -0.341 54.504 54.840 0.008 0.000 0.814 183 L CB 1.530 43.615 42.059 0.044 0.000 1.217 183 L HN 0.647 nan 8.230 nan 0.000 0.420 184 D N 4.138 124.483 120.400 -0.091 0.000 2.473 184 D HA 0.187 4.827 4.640 0.000 0.000 0.226 184 D C -0.626 175.650 176.300 -0.040 0.000 1.089 184 D CA -0.263 53.663 54.000 -0.123 0.000 0.883 184 D CB 1.370 42.069 40.800 -0.169 0.000 1.029 184 D HN 0.069 nan 8.370 nan 0.000 0.517 185 V N 3.598 123.499 119.914 -0.021 0.000 2.405 185 V HA 0.425 4.545 4.120 0.000 0.000 0.264 185 V C 1.463 177.647 176.094 0.150 0.000 1.048 185 V CA 0.208 62.542 62.300 0.057 0.000 0.966 185 V CB 0.686 32.510 31.823 0.001 0.000 1.015 185 V HN 0.848 nan 8.190 nan 0.000 0.477 186 G N 4.360 113.293 108.800 0.221 0.000 2.272 186 G HA2 -0.187 3.773 3.960 0.000 0.000 0.280 186 G HA3 -0.187 3.773 3.960 0.000 0.000 0.280 186 G C 0.779 175.783 174.900 0.173 0.000 1.067 186 G CA 0.057 45.308 45.100 0.251 0.000 0.902 186 G HN 1.286 nan 8.290 nan 0.000 0.500 187 G N -0.556 108.299 108.800 0.092 0.000 3.124 187 G HA2 0.534 4.494 3.960 0.000 0.000 0.212 187 G HA3 0.534 4.494 3.960 0.000 0.000 0.212 187 G C 1.598 176.526 174.900 0.047 0.000 1.181 187 G CA 1.371 46.499 45.100 0.048 0.000 0.803 187 G HN 2.063 nan 8.290 nan 0.000 0.529 188 G N 0.829 109.682 108.800 0.087 0.000 2.550 188 G HA2 -0.318 3.643 3.960 0.000 0.000 0.277 188 G HA3 -0.318 3.643 3.960 0.000 0.000 0.277 188 G C 0.891 175.809 174.900 0.031 0.000 1.190 188 G CA 0.309 45.456 45.100 0.079 0.000 0.971 188 G HN 0.358 nan 8.290 nan 0.000 0.559 189 K N 1.944 122.336 120.400 -0.013 0.000 2.551 189 K HA 0.319 4.639 4.320 0.000 0.000 0.192 189 K C 1.725 178.307 176.600 -0.029 0.000 1.027 189 K CA 0.996 57.253 56.287 -0.049 0.000 1.059 189 K CB -0.085 32.316 32.500 -0.165 0.000 0.831 189 K HN 1.943 nan 8.250 nan 0.000 0.508 190 G N 0.392 109.183 108.800 -0.016 0.000 2.159 190 G HA2 -0.240 3.721 3.960 0.000 0.000 0.227 190 G HA3 -0.240 3.721 3.960 0.000 0.000 0.227 190 G C 0.852 175.773 174.900 0.036 0.000 0.986 190 G CA 0.041 45.160 45.100 0.032 0.000 0.651 190 G HN 0.435 nan 8.290 nan 0.000 0.523 191 G N -0.045 108.722 108.800 -0.055 0.000 2.432 191 G HA2 0.024 3.984 3.960 0.000 0.000 0.219 191 G HA3 0.024 3.984 3.960 0.000 0.000 0.219 191 G C 1.431 176.304 174.900 -0.046 0.000 1.135 191 G CA 1.432 46.564 45.100 0.054 0.000 0.767 191 G HN 0.616 nan 8.290 nan 0.000 0.550 192 F N 1.473 120.971 119.950 -0.752 0.000 2.149 192 F HA 0.122 4.650 4.527 0.000 0.000 0.294 192 F C 2.965 178.571 175.800 -0.322 0.000 1.095 192 F CA 0.690 58.233 58.000 -0.762 0.000 1.276 192 F CB 0.190 38.585 39.000 -1.008 0.000 1.023 192 F HN 0.257 nan 8.300 nan 0.000 0.480 193 A N 0.500 123.283 122.820 -0.062 0.000 1.917 193 A HA -0.254 4.067 4.320 0.000 0.000 0.219 193 A C 2.257 179.796 177.584 -0.075 0.000 1.182 193 A CA 1.907 53.870 52.037 -0.123 0.000 0.633 193 A CB -1.401 17.529 19.000 -0.118 0.000 0.819 193 A HN 0.473 nan 8.150 nan 0.000 0.448 194 A N -0.493 122.341 122.820 0.024 0.000 1.933 194 A HA 0.188 4.508 4.320 0.000 0.000 0.218 194 A C 2.451 180.054 177.584 0.032 0.000 1.175 194 A CA 2.030 54.096 52.037 0.049 0.000 0.628 194 A CB -0.838 18.275 19.000 0.188 0.000 0.814 194 A HN 1.063 nan 8.150 nan 0.000 0.444 195 A N -0.257 122.611 122.820 0.081 0.000 1.929 195 A HA 0.060 4.380 4.320 0.000 0.000 0.216 195 A C 2.053 179.638 177.584 0.002 0.000 1.176 195 A CA 1.221 53.309 52.037 0.085 0.000 0.628 195 A CB -0.497 18.603 19.000 0.166 0.000 0.816 195 A HN 0.468 nan 8.150 nan 0.000 0.444 196 I N -0.177 120.344 120.570 -0.082 0.000 2.315 196 I HA -0.255 3.916 4.170 0.000 0.000 0.248 196 I C 2.908 178.774 176.117 -0.418 0.000 1.117 196 I CA 0.956 62.015 61.300 -0.402 0.000 1.404 196 I CB -0.244 37.325 38.000 -0.718 0.000 1.071 196 I HN 0.355 nan 8.210 nan 0.000 0.419 197 A N 1.791 124.448 122.820 -0.272 0.000 1.873 197 A HA -0.188 4.132 4.320 0.000 0.000 0.215 197 A C 2.359 179.854 177.584 -0.149 0.000 1.186 197 A CA 1.621 53.521 52.037 -0.228 0.000 0.616 197 A CB -0.534 18.366 19.000 -0.165 0.000 0.823 197 A HN 0.505 nan 8.150 nan 0.000 0.442 198 R N -1.265 119.181 120.500 -0.090 0.000 2.275 198 R HA 0.095 4.436 4.340 0.000 0.000 0.199 198 R C 1.836 178.121 176.300 -0.025 0.000 0.989 198 R CA 1.018 57.090 56.100 -0.046 0.000 1.016 198 R CB -0.232 30.056 30.300 -0.021 0.000 0.918 198 R HN 0.312 nan 8.270 nan 0.000 0.473 199 R N 1.800 122.275 120.500 -0.041 0.000 2.119 199 R HA 0.133 4.474 4.340 0.000 0.000 0.222 199 R C -0.031 176.279 176.300 0.016 0.000 1.088 199 R CA 1.371 57.476 56.100 0.008 0.000 0.984 199 R CB 0.243 30.563 30.300 0.034 0.000 0.884 199 R HN 0.271 nan 8.270 nan 0.000 0.447 200 A N 0.718 123.486 122.820 -0.087 0.000 2.702 200 A HA 0.424 4.744 4.320 0.000 0.000 0.305 200 A C -2.236 175.271 177.584 -0.129 0.000 1.213 200 A CA -1.296 50.706 52.037 -0.058 0.000 0.745 200 A CB 1.353 20.244 19.000 -0.183 0.000 1.161 200 A HN 0.157 nan 8.150 nan 0.000 0.445 201 P HA -0.169 nan 4.420 nan 0.000 0.226 201 P C 0.798 178.098 177.300 0.000 0.000 1.153 201 P CA 1.197 64.295 63.100 -0.003 0.000 0.777 201 P CB -0.152 31.577 31.700 0.048 0.000 0.794 202 H N -1.572 117.491 119.070 -0.011 0.000 2.548 202 H HA 0.181 4.737 4.556 0.001 0.000 0.265 202 H C 0.208 175.531 175.328 -0.009 0.000 0.969 202 H CA -0.094 55.955 56.048 0.001 0.000 1.155 202 H CB -0.772 29.005 29.762 0.025 0.000 1.394 202 H HN -0.091 nan 8.280 nan 0.000 0.570 203 V N 1.820 121.468 119.914 -0.443 0.000 2.567 203 V HA 0.237 4.357 4.120 0.000 0.000 0.289 203 V C 0.284 176.224 176.094 -0.256 0.000 1.049 203 V CA -0.425 61.636 62.300 -0.398 0.000 0.969 203 V CB 1.685 33.188 31.823 -0.534 0.000 0.995 203 V HN 0.319 nan 8.190 nan 0.000 0.471 204 S N 2.167 117.731 115.700 -0.227 0.000 2.648 204 S HA 0.942 5.413 4.470 0.000 0.000 0.305 204 S C -0.255 174.000 174.600 -0.576 0.000 1.094 204 S CA -0.291 57.761 58.200 -0.247 0.000 0.983 204 S CB 1.957 65.127 63.200 -0.050 0.000 1.101 204 S HN 1.115 nan 8.310 nan 0.000 0.514 205 A N 0.826 123.331 122.820 -0.525 0.000 2.587 205 A HA 0.832 5.153 4.320 0.000 0.000 0.293 205 A C -1.043 176.394 177.584 -0.245 0.000 1.087 205 A CA -0.680 50.992 52.037 -0.608 0.000 0.692 205 A CB 1.621 20.396 19.000 -0.375 0.000 1.291 205 A HN 0.577 nan 8.150 nan 0.000 0.407 206 T N 0.794 115.297 114.554 -0.086 0.000 2.881 206 T HA 0.555 4.905 4.350 0.000 0.000 0.290 206 T C -1.026 173.678 174.700 0.006 0.000 1.000 206 T CA -0.301 61.841 62.100 0.069 0.000 0.978 206 T CB 1.387 70.388 68.868 0.223 0.000 0.997 206 T HN 0.624 nan 8.240 nan 0.000 0.443 207 V N 4.224 124.138 119.914 -0.000 0.000 2.398 207 V HA 0.532 4.653 4.120 0.000 0.000 0.286 207 V C -0.496 175.604 176.094 0.009 0.000 1.026 207 V CA -0.832 61.464 62.300 -0.007 0.000 0.868 207 V CB 1.493 33.313 31.823 -0.005 0.000 0.982 207 V HN 0.667 nan 8.190 nan 0.000 0.443 208 L N 5.339 126.570 121.223 0.014 0.000 2.287 208 L HA 0.755 5.096 4.340 0.000 0.000 0.287 208 L C -0.260 176.615 176.870 0.008 0.000 1.022 208 L CA 0.672 55.520 54.840 0.012 0.000 0.814 208 L CB 0.972 43.047 42.059 0.027 0.000 1.217 208 L HN 0.664 nan 8.230 nan 0.000 0.420 209 E N 3.502 123.689 120.200 -0.022 0.000 2.458 209 E HA 0.457 4.807 4.350 0.000 0.000 0.278 209 E C -1.106 175.446 176.600 -0.080 0.000 1.004 209 E CA -0.662 55.714 56.400 -0.041 0.000 0.823 209 E CB 2.029 31.729 29.700 -0.000 0.000 1.396 209 E HN 0.604 nan 8.360 nan 0.000 0.463 210 M N 0.487 120.029 119.600 -0.096 0.000 2.245 210 M HA 0.496 4.976 4.480 0.000 0.000 0.292 210 M C 0.586 176.856 176.300 -0.050 0.000 1.176 210 M CA -0.648 54.592 55.300 -0.100 0.000 1.035 210 M CB 0.493 33.016 32.600 -0.129 0.000 1.440 210 M HN 0.534 nan 8.290 nan 0.000 0.494 211 A N 0.315 123.108 122.820 -0.045 0.000 2.483 211 A HA 0.476 4.797 4.320 0.000 0.000 0.238 211 A C 1.128 178.702 177.584 -0.017 0.000 1.070 211 A CA 0.571 52.592 52.037 -0.027 0.000 0.770 211 A CB -0.693 18.292 19.000 -0.026 0.000 1.008 211 A HN 1.122 nan 8.150 nan 0.000 0.497 212 G N 0.830 109.625 108.800 -0.009 0.000 4.526 212 G HA2 -0.354 3.607 3.960 0.000 0.000 0.217 212 G HA3 -0.354 3.607 3.960 0.000 0.000 0.217 212 G C 1.302 176.208 174.900 0.010 0.000 1.428 212 G CA 1.150 46.250 45.100 -0.001 0.000 0.928 212 G HN 1.262 nan 8.290 nan 0.000 0.639 213 T N 2.134 116.698 114.554 0.017 0.000 2.881 213 T HA 0.011 4.361 4.350 0.000 0.000 0.270 213 T C 2.675 177.390 174.700 0.024 0.000 1.068 213 T CA 3.188 65.307 62.100 0.032 0.000 1.131 213 T CB -0.415 68.482 68.868 0.048 0.000 0.871 213 T HN 1.422 nan 8.240 nan 0.000 0.479 214 V N 0.801 120.723 119.914 0.012 0.000 2.427 214 V HA -0.124 3.996 4.120 0.000 0.000 0.248 214 V C 1.952 178.058 176.094 0.020 0.000 1.051 214 V CA 1.691 63.998 62.300 0.013 0.000 1.048 214 V CB -0.645 31.178 31.823 0.001 0.000 0.666 214 V HN 0.229 nan 8.190 nan 0.000 0.456 215 D N 0.475 120.885 120.400 0.017 0.000 2.149 215 D HA -0.089 4.552 4.640 0.000 0.000 0.201 215 D C 2.305 178.624 176.300 0.031 0.000 0.972 215 D CA 1.977 55.989 54.000 0.019 0.000 0.835 215 D CB -0.385 40.422 40.800 0.012 0.000 0.966 215 D HN 0.491 nan 8.370 nan 0.000 0.476 216 T N 0.513 115.087 114.554 0.034 0.000 2.821 216 T HA -0.041 4.309 4.350 0.000 0.000 0.267 216 T C 1.945 176.690 174.700 0.075 0.000 1.046 216 T CA 1.195 63.323 62.100 0.046 0.000 1.139 216 T CB -0.064 68.822 68.868 0.030 0.000 0.871 216 T HN 0.163 nan 8.240 nan 0.000 0.454 217 A N 1.646 124.505 122.820 0.066 0.000 1.898 217 A HA -0.086 4.234 4.320 0.000 0.000 0.216 217 A C 2.340 179.994 177.584 0.115 0.000 1.181 217 A CA 1.322 53.416 52.037 0.094 0.000 0.620 217 A CB -0.444 18.591 19.000 0.059 0.000 0.819 217 A HN 0.401 nan 8.150 nan 0.000 0.442 218 R N 0.170 120.711 120.500 0.068 0.000 2.091 218 R HA -0.132 4.208 4.340 0.000 0.000 0.238 218 R C 2.631 178.959 176.300 0.047 0.000 1.136 218 R CA 1.793 57.921 56.100 0.047 0.000 0.959 218 R CB -0.373 29.943 30.300 0.027 0.000 0.856 218 R HN 0.735 nan 8.270 nan 0.000 0.437 219 S N -0.326 115.411 115.700 0.061 0.000 2.406 219 S HA -0.163 4.307 4.470 0.000 0.000 0.228 219 S C 1.930 176.572 174.600 0.070 0.000 1.020 219 S CA 0.640 58.870 58.200 0.051 0.000 0.965 219 S CB -0.473 62.757 63.200 0.050 0.000 0.798 219 S HN 0.461 nan 8.310 nan 0.000 0.488 220 Y N 2.300 122.601 120.300 0.002 0.000 2.200 220 Y HA 0.116 4.666 4.550 0.000 0.000 0.290 220 Y C 1.922 177.823 175.900 0.001 0.000 1.137 220 Y CA 1.280 59.383 58.100 0.005 0.000 1.163 220 Y CB -0.401 38.067 38.460 0.013 0.000 0.988 220 Y HN 0.207 nan 8.280 nan 0.000 0.518 221 L N 0.441 121.641 121.223 -0.038 0.000 2.093 221 L HA -0.192 4.149 4.340 0.000 0.000 0.208 221 L C 2.629 179.409 176.870 -0.150 0.000 1.085 221 L CA 1.758 56.522 54.840 -0.126 0.000 0.755 221 L CB -0.567 41.496 42.059 0.007 0.000 0.904 221 L HN 0.152 nan 8.230 nan 0.000 0.435 222 K N 0.211 120.558 120.400 -0.088 0.000 2.057 222 K HA -0.213 4.107 4.320 0.000 0.000 0.207 222 K C 1.359 177.894 176.600 -0.108 0.000 1.049 222 K CA 1.873 58.115 56.287 -0.075 0.000 0.931 222 K CB 0.013 32.490 32.500 -0.038 0.000 0.714 222 K HN 0.205 nan 8.250 nan 0.000 0.440 223 D N 0.618 120.934 120.400 -0.141 0.000 2.363 223 D HA -0.066 4.575 4.640 0.000 0.000 0.220 223 D C 1.237 177.408 176.300 -0.213 0.000 0.994 223 D CA 0.586 54.498 54.000 -0.146 0.000 0.890 223 D CB 0.243 40.980 40.800 -0.104 0.000 0.906 223 D HN 0.246 nan 8.370 nan 0.000 0.530 224 E N -0.382 119.629 120.200 -0.315 0.000 2.447 224 E HA 0.123 4.473 4.350 0.000 0.000 0.195 224 E C 1.344 177.846 176.600 -0.163 0.000 1.028 224 E CA 0.396 56.622 56.400 -0.290 0.000 0.876 224 E CB 0.482 29.935 29.700 -0.412 0.000 0.885 224 E HN 0.256 nan 8.360 nan 0.000 0.500 225 G N 1.322 110.042 108.800 -0.134 0.000 2.132 225 G HA2 -0.243 3.718 3.960 0.000 0.000 0.228 225 G HA3 -0.243 3.718 3.960 0.000 0.000 0.228 225 G C 0.591 175.443 174.900 -0.079 0.000 1.000 225 G CA 0.326 45.373 45.100 -0.088 0.000 0.693 225 G HN 0.294 nan 8.290 nan 0.000 0.515 226 L N 1.162 122.329 121.223 -0.093 0.000 2.959 226 L HA 0.216 4.556 4.340 0.000 0.000 0.259 226 L C 2.431 179.264 176.870 -0.061 0.000 1.185 226 L CA 0.742 55.535 54.840 -0.079 0.000 0.998 226 L CB 0.482 42.486 42.059 -0.091 0.000 1.337 226 L HN 0.373 nan 8.230 nan 0.000 0.555 227 S N -1.284 114.384 115.700 -0.053 0.000 2.442 227 S HA -0.155 4.315 4.470 0.000 0.000 0.236 227 S C 1.233 175.816 174.600 -0.027 0.000 1.007 227 S CA 1.132 59.311 58.200 -0.035 0.000 0.965 227 S CB -0.120 63.062 63.200 -0.030 0.000 0.773 227 S HN 0.382 nan 8.310 nan 0.000 0.504 228 D N 1.447 121.829 120.400 -0.029 0.000 2.323 228 D HA 0.066 4.706 4.640 0.000 0.000 0.209 228 D C 1.877 178.163 176.300 -0.024 0.000 0.973 228 D CA 0.561 54.548 54.000 -0.021 0.000 0.874 228 D CB -0.078 40.710 40.800 -0.019 0.000 0.930 228 D HN 0.553 nan 8.370 nan 0.000 0.521 229 R N -0.007 120.469 120.500 -0.040 0.000 2.365 229 R HA 0.214 4.555 4.340 0.000 0.000 0.223 229 R C -0.083 176.172 176.300 -0.075 0.000 0.899 229 R CA 0.138 56.203 56.100 -0.059 0.000 1.059 229 R CB 1.791 32.042 30.300 -0.080 0.000 1.086 229 R HN -0.071 nan 8.270 nan 0.000 0.522 230 V N 2.275 122.157 119.914 -0.054 0.000 2.577 230 V HA 0.193 4.313 4.120 0.000 0.000 0.294 230 V C -0.912 175.171 176.094 -0.018 0.000 1.052 230 V CA -1.043 61.224 62.300 -0.055 0.000 0.891 230 V CB 2.482 34.267 31.823 -0.063 0.000 1.017 230 V HN 0.021 nan 8.190 nan 0.000 0.436 231 D N 2.660 123.062 120.400 0.004 0.000 2.294 231 D HA 0.626 5.266 4.640 0.000 0.000 0.250 231 D C -0.612 175.697 176.300 0.015 0.000 1.058 231 D CA -0.188 53.822 54.000 0.017 0.000 0.950 231 D CB 2.888 43.710 40.800 0.036 0.000 1.158 231 D HN 0.283 nan 8.370 nan 0.000 0.453 232 V N 1.264 121.186 119.914 0.014 0.000 2.540 232 V HA 0.382 4.502 4.120 0.000 0.000 0.302 232 V C -0.074 176.025 176.094 0.009 0.000 1.035 232 V CA -0.771 61.537 62.300 0.013 0.000 0.873 232 V CB 2.102 33.935 31.823 0.016 0.000 0.992 232 V HN 0.257 nan 8.190 nan 0.000 0.428 233 V N 3.473 123.390 119.914 0.006 0.000 2.531 233 V HA 0.413 4.533 4.120 0.000 0.000 0.301 233 V C -0.130 175.957 176.094 -0.011 0.000 1.034 233 V CA -0.666 61.634 62.300 -0.001 0.000 0.865 233 V CB 1.938 33.762 31.823 0.002 0.000 0.995 233 V HN 0.985 nan 8.190 nan 0.000 0.424 234 E N 2.714 122.904 120.200 -0.016 0.000 2.313 234 E HA 0.637 4.987 4.350 0.000 0.000 0.276 234 E C 0.271 176.849 176.600 -0.037 0.000 1.031 234 E CA 0.492 56.874 56.400 -0.029 0.000 0.857 234 E CB 1.353 31.039 29.700 -0.024 0.000 1.040 234 E HN 0.951 nan 8.360 nan 0.000 0.408 235 G N 2.809 111.572 108.800 -0.062 0.000 2.335 235 G HA2 0.157 4.118 3.960 0.000 0.000 0.291 235 G HA3 0.157 4.118 3.960 0.000 0.000 0.291 235 G C -1.786 173.032 174.900 -0.137 0.000 1.261 235 G CA -0.463 44.594 45.100 -0.072 0.000 0.871 235 G HN 0.545 nan 8.290 nan 0.000 0.491 236 D N -0.505 119.815 120.400 -0.133 0.000 2.616 236 D HA 0.409 5.049 4.640 0.000 0.000 0.238 236 D C 0.752 176.966 176.300 -0.142 0.000 1.354 236 D CA -0.795 53.081 54.000 -0.207 0.000 0.970 236 D CB 0.880 41.637 40.800 -0.072 0.000 1.369 236 D HN 0.329 nan 8.370 nan 0.000 0.585 237 F N 2.229 122.036 119.950 -0.239 0.000 2.771 237 F HA 0.253 4.780 4.527 0.001 0.000 0.299 237 F C 0.960 176.536 175.800 -0.373 0.000 1.177 237 F CA -0.408 57.406 58.000 -0.310 0.000 1.450 237 F CB -1.325 37.464 39.000 -0.352 0.000 1.114 237 F HN 0.170 nan 8.300 nan 0.000 0.587 238 F N 0.668 120.725 119.950 0.179 0.000 2.664 238 F HA 0.166 4.693 4.527 0.000 0.000 0.296 238 F C 1.396 177.205 175.800 0.014 0.000 1.125 238 F CA -0.027 58.004 58.000 0.052 0.000 1.444 238 F CB -0.035 38.954 39.000 -0.017 0.000 1.114 238 F HN -0.032 nan 8.300 nan 0.000 0.576 239 E N 0.476 120.773 120.200 0.162 0.000 2.280 239 E HA 0.202 4.553 4.350 0.000 0.000 0.261 239 E C -2.247 174.388 176.600 0.058 0.000 1.088 239 E CA -2.206 54.246 56.400 0.088 0.000 0.915 239 E CB 0.180 29.912 29.700 0.054 0.000 1.141 239 E HN -0.223 nan 8.360 nan 0.000 0.433 240 P HA -0.056 nan 4.420 nan 0.000 0.266 240 P C -0.684 176.626 177.300 0.017 0.000 1.193 240 P CA 0.536 63.650 63.100 0.024 0.000 0.770 240 P CB 0.343 32.052 31.700 0.016 0.000 0.836 241 L N 5.168 126.398 121.223 0.012 0.000 2.436 241 L HA 0.200 4.540 4.340 0.000 0.000 0.265 241 L C -0.617 176.252 176.870 -0.000 0.000 1.168 241 L CA -1.527 53.318 54.840 0.009 0.000 0.815 241 L CB 0.233 42.296 42.059 0.006 0.000 1.109 241 L HN 0.370 nan 8.230 nan 0.000 0.462 242 P HA -0.042 nan 4.420 nan 0.000 0.223 242 P C 0.317 177.601 177.300 -0.026 0.000 1.151 242 P CA 1.159 64.252 63.100 -0.012 0.000 0.787 242 P CB 0.450 32.145 31.700 -0.008 0.000 0.788 243 R N -1.279 119.201 120.500 -0.032 0.000 2.781 243 R HA 0.483 4.823 4.340 0.000 0.000 0.269 243 R C -0.802 175.466 176.300 -0.053 0.000 1.025 243 R CA -0.796 55.263 56.100 -0.068 0.000 0.914 243 R CB 1.950 32.178 30.300 -0.120 0.000 1.236 243 R HN -0.275 nan 8.270 nan 0.000 0.465 244 K N 0.015 120.372 120.400 -0.072 0.000 2.095 244 K HA 0.745 5.066 4.320 0.000 0.000 0.252 244 K C -1.469 175.116 176.600 -0.025 0.000 0.977 244 K CA -0.294 55.971 56.287 -0.037 0.000 0.900 244 K CB 1.944 34.426 32.500 -0.029 0.000 1.060 244 K HN 0.622 nan 8.250 nan 0.000 0.449 245 A N 1.368 124.206 122.820 0.029 0.000 2.589 245 A HA 0.259 4.580 4.320 0.000 0.000 0.296 245 A C -0.672 176.963 177.584 0.085 0.000 1.062 245 A CA -0.687 51.407 52.037 0.095 0.000 0.686 245 A CB 1.073 20.154 19.000 0.135 0.000 1.282 245 A HN 0.809 nan 8.150 nan 0.000 0.404 246 D N 0.611 121.082 120.400 0.118 0.000 2.234 246 D HA 0.222 4.862 4.640 0.000 0.000 0.205 246 D C 0.779 177.149 176.300 0.117 0.000 0.962 246 D CA 1.891 55.960 54.000 0.116 0.000 0.855 246 D CB 0.384 41.274 40.800 0.149 0.000 0.951 246 D HN 0.796 nan 8.370 nan 0.000 0.500 247 A N 0.632 123.524 122.820 0.119 0.000 2.427 247 A HA 0.616 4.936 4.320 0.000 0.000 0.298 247 A C -0.892 176.697 177.584 0.008 0.000 1.036 247 A CA -0.570 51.507 52.037 0.067 0.000 0.701 247 A CB 1.474 20.573 19.000 0.165 0.000 1.250 247 A HN -0.001 nan 8.150 nan 0.000 0.412 248 I N 3.731 124.267 120.570 -0.056 0.000 2.436 248 I HA 0.385 4.555 4.170 0.000 0.000 0.289 248 I C -0.759 175.272 176.117 -0.143 0.000 1.010 248 I CA -0.659 60.594 61.300 -0.079 0.000 1.098 248 I CB 1.693 39.661 38.000 -0.053 0.000 1.266 248 I HN 0.435 nan 8.210 nan 0.000 0.434 249 I N 7.058 127.517 120.570 -0.185 0.000 2.359 249 I HA 0.391 4.561 4.170 0.000 0.000 0.294 249 I C -0.288 175.743 176.117 -0.143 0.000 0.987 249 I CA -0.582 60.567 61.300 -0.251 0.000 1.225 249 I CB 1.552 39.255 38.000 -0.494 0.000 1.366 249 I HN 0.453 nan 8.210 nan 0.000 0.466 250 L N 5.015 126.186 121.223 -0.087 0.000 2.433 250 L HA 0.248 4.588 4.340 0.000 0.000 0.256 250 L C 0.187 177.114 176.870 0.094 0.000 1.063 250 L CA -0.102 54.729 54.840 -0.015 0.000 0.922 250 L CB 1.350 43.374 42.059 -0.058 0.000 1.238 250 L HN 0.577 nan 8.230 nan 0.000 0.466 251 S N 2.310 118.142 115.700 0.220 0.000 2.410 251 S HA 0.461 4.931 4.470 0.000 0.000 0.304 251 S C 0.351 175.251 174.600 0.501 0.000 1.095 251 S CA -0.162 58.315 58.200 0.461 0.000 1.089 251 S CB -0.108 63.548 63.200 0.761 0.000 0.968 251 S HN 0.469 nan 8.310 nan 0.000 0.480 252 F N 2.854 122.963 119.950 0.265 0.000 3.067 252 F HA -0.221 4.306 4.527 0.001 0.000 0.279 252 F C 0.911 176.860 175.800 0.248 0.000 0.945 252 F CA 0.517 58.650 58.000 0.221 0.000 0.948 252 F CB -1.913 37.220 39.000 0.222 0.000 0.898 252 F HN 0.444 nan 8.300 nan 0.000 0.746 253 V N -0.819 119.285 119.914 0.315 0.000 2.743 253 V HA -0.086 4.034 4.120 0.000 0.000 0.237 253 V C 2.080 178.382 176.094 0.347 0.000 1.113 253 V CA 1.098 63.598 62.300 0.335 0.000 1.141 253 V CB -0.255 31.671 31.823 0.171 0.000 0.873 253 V HN 0.403 nan 8.190 nan 0.000 0.486 254 L N 1.111 122.485 121.223 0.251 0.000 2.079 254 L HA -0.193 4.147 4.340 0.000 0.000 0.210 254 L C 2.526 179.558 176.870 0.271 0.000 1.081 254 L CA 1.952 56.972 54.840 0.301 0.000 0.752 254 L CB -0.696 41.565 42.059 0.337 0.000 0.896 254 L HN 0.468 nan 8.230 nan 0.000 0.433 255 L N -2.487 118.845 121.223 0.182 0.000 2.265 255 L HA -0.162 4.178 4.340 0.000 0.000 0.215 255 L C 1.613 178.471 176.870 -0.019 0.000 1.117 255 L CA 1.589 56.471 54.840 0.070 0.000 0.782 255 L CB -0.812 41.280 42.059 0.055 0.000 0.914 255 L HN 0.303 nan 8.230 nan 0.000 0.441 256 N N -1.157 117.499 118.700 -0.073 0.000 2.550 256 N HA -0.018 4.723 4.740 0.000 0.000 0.186 256 N C -0.684 174.399 175.510 -0.712 0.000 1.110 256 N CA 0.555 53.334 53.050 -0.451 0.000 0.912 256 N CB -0.006 38.106 38.487 -0.625 0.000 0.968 256 N HN 0.418 nan 8.380 nan 0.000 0.448 257 W N 0.870 122.217 121.300 0.078 0.000 2.915 257 W HA 0.405 5.065 4.660 0.001 0.000 0.337 257 W C -2.313 174.188 176.519 -0.030 0.000 1.102 257 W CA -2.092 55.286 57.345 0.054 0.000 1.224 257 W CB 0.791 30.304 29.460 0.089 0.000 1.416 257 W HN -0.263 nan 8.180 nan 0.000 0.503 258 P HA 0.023 nan 4.420 nan 0.000 0.273 258 P C 0.441 177.736 177.300 -0.008 0.000 1.250 258 P CA 0.115 63.249 63.100 0.056 0.000 0.793 258 P CB 1.244 33.002 31.700 0.097 0.000 1.011 259 D N -0.243 120.170 120.400 0.022 0.000 2.149 259 D HA -0.224 4.416 4.640 0.000 0.000 0.194 259 D C 1.829 178.145 176.300 0.026 0.000 1.001 259 D CA 1.695 55.703 54.000 0.013 0.000 0.849 259 D CB -0.809 40.009 40.800 0.030 0.000 0.939 259 D HN 0.638 nan 8.370 nan 0.000 0.449 260 H N 0.274 119.382 119.070 0.063 0.000 2.353 260 H HA -0.057 4.500 4.556 0.000 0.000 0.300 260 H C 1.182 176.553 175.328 0.073 0.000 1.090 260 H CA 1.249 57.329 56.048 0.053 0.000 1.327 260 H CB -0.316 29.468 29.762 0.036 0.000 1.383 260 H HN 0.040 nan 8.280 nan 0.000 0.508 261 D N 1.430 121.490 120.400 -0.567 0.000 2.144 261 D HA -0.025 4.616 4.640 0.000 0.000 0.200 261 D C 2.357 178.651 176.300 -0.009 0.000 0.978 261 D CA 1.492 55.366 54.000 -0.210 0.000 0.833 261 D CB -0.229 40.481 40.800 -0.150 0.000 0.961 261 D HN 0.552 nan 8.370 nan 0.000 0.470 262 A N 0.431 123.251 122.820 0.000 0.000 2.014 262 A HA -0.069 4.251 4.320 0.000 0.000 0.218 262 A C 2.431 180.021 177.584 0.011 0.000 1.163 262 A CA 0.709 52.757 52.037 0.017 0.000 0.652 262 A CB -0.351 18.694 19.000 0.075 0.000 0.808 262 A HN 0.136 nan 8.150 nan 0.000 0.449 263 V N -0.433 119.498 119.914 0.028 0.000 2.667 263 V HA -0.166 3.954 4.120 0.000 0.000 0.252 263 V C 2.526 178.641 176.094 0.036 0.000 1.065 263 V CA 1.909 64.234 62.300 0.043 0.000 1.083 263 V CB -0.743 31.115 31.823 0.059 0.000 0.692 263 V HN 0.512 nan 8.190 nan 0.000 0.468 264 R N -0.309 120.221 120.500 0.051 0.000 2.073 264 R HA -0.010 4.331 4.340 0.000 0.000 0.229 264 R C 2.248 178.565 176.300 0.028 0.000 1.120 264 R CA 1.432 57.581 56.100 0.081 0.000 0.967 264 R CB -0.262 30.143 30.300 0.175 0.000 0.862 264 R HN 0.425 nan 8.270 nan 0.000 0.436 265 I N 0.574 121.095 120.570 -0.082 0.000 2.202 265 I HA -0.294 3.877 4.170 0.000 0.000 0.242 265 I C 2.154 178.167 176.117 -0.173 0.000 1.091 265 I CA 1.189 62.319 61.300 -0.283 0.000 1.368 265 I CB -0.180 37.451 38.000 -0.614 0.000 1.058 265 I HN 0.181 nan 8.210 nan 0.000 0.410 266 L N 0.028 121.193 121.223 -0.097 0.000 2.079 266 L HA -0.239 4.102 4.340 0.000 0.000 0.210 266 L C 2.551 179.406 176.870 -0.025 0.000 1.081 266 L CA 1.600 56.415 54.840 -0.042 0.000 0.752 266 L CB -0.678 41.393 42.059 0.020 0.000 0.896 266 L HN 0.298 nan 8.230 nan 0.000 0.433 267 T N -1.351 113.197 114.554 -0.010 0.000 2.857 267 T HA -0.082 4.268 4.350 0.000 0.000 0.266 267 T C 2.002 176.702 174.700 -0.002 0.000 1.048 267 T CA 0.629 62.732 62.100 0.005 0.000 1.139 267 T CB -0.028 68.853 68.868 0.021 0.000 0.874 267 T HN 0.171 nan 8.240 nan 0.000 0.455 268 R N 0.671 121.165 120.500 -0.011 0.000 2.115 268 R HA 0.050 4.390 4.340 0.000 0.000 0.230 268 R C 2.582 178.869 176.300 -0.021 0.000 1.111 268 R CA 0.628 56.722 56.100 -0.010 0.000 0.976 268 R CB -1.263 29.030 30.300 -0.011 0.000 0.870 268 R HN 0.421 nan 8.270 nan 0.000 0.445 269 C N -0.034 119.241 119.300 -0.040 0.000 2.476 269 C HA 0.050 4.510 4.460 0.000 0.000 0.278 269 C C 2.867 177.844 174.990 -0.022 0.000 1.274 269 C CA 0.602 59.596 59.018 -0.040 0.000 1.713 269 C CB -0.994 26.709 27.740 -0.063 0.000 2.039 269 C HN 0.521 nan 8.230 nan 0.000 0.484 270 A N 0.722 123.532 122.820 -0.016 0.000 1.940 270 A HA -0.247 4.073 4.320 0.000 0.000 0.219 270 A C 1.930 179.514 177.584 -0.001 0.000 1.176 270 A CA 1.896 53.930 52.037 -0.005 0.000 0.631 270 A CB -0.621 18.380 19.000 0.002 0.000 0.814 270 A HN 0.732 nan 8.150 nan 0.000 0.446 271 E N -0.692 119.508 120.200 -0.000 0.000 2.268 271 E HA 0.003 4.354 4.350 0.000 0.000 0.195 271 E C 1.813 178.413 176.600 0.001 0.000 0.995 271 E CA 0.731 57.132 56.400 0.002 0.000 0.836 271 E CB -0.153 29.550 29.700 0.005 0.000 0.763 271 E HN 0.635 nan 8.360 nan 0.000 0.491 272 A N 0.313 123.132 122.820 -0.002 0.000 2.308 272 A HA 0.103 4.423 4.320 0.000 0.000 0.217 272 A C 0.546 178.132 177.584 0.002 0.000 1.216 272 A CA -0.256 51.779 52.037 -0.002 0.000 0.864 272 A CB 0.271 19.268 19.000 -0.004 0.000 0.902 272 A HN 0.052 nan 8.150 nan 0.000 0.499 273 L N 1.367 122.592 121.223 0.004 0.000 2.361 273 L HA 0.274 4.614 4.340 0.000 0.000 0.278 273 L C 0.449 177.328 176.870 0.015 0.000 1.113 273 L CA 0.064 54.910 54.840 0.011 0.000 0.849 273 L CB 0.254 42.318 42.059 0.008 0.000 1.155 273 L HN 0.356 nan 8.230 nan 0.000 0.452 274 E N 5.360 125.574 120.200 0.023 0.000 2.391 274 E HA 0.216 4.566 4.350 0.000 0.000 0.255 274 E C -2.162 174.453 176.600 0.024 0.000 1.187 274 E CA -1.382 55.032 56.400 0.023 0.000 0.941 274 E CB 0.441 30.160 29.700 0.031 0.000 1.010 274 E HN 0.419 nan 8.360 nan 0.000 0.458 275 P HA 0.042 nan 4.420 nan 0.000 0.264 275 P C 0.159 177.473 177.300 0.025 0.000 1.193 275 P CA 1.020 64.132 63.100 0.020 0.000 0.763 275 P CB 0.531 32.241 31.700 0.016 0.000 0.810 276 G N 1.980 110.793 108.800 0.022 0.000 2.205 276 G HA2 -0.192 3.769 3.960 0.000 0.000 0.261 276 G HA3 -0.192 3.769 3.960 0.000 0.000 0.261 276 G C 0.676 175.597 174.900 0.034 0.000 0.980 276 G CA -0.059 45.055 45.100 0.024 0.000 0.632 276 G HN 0.899 nan 8.290 nan 0.000 0.533 277 G N -0.630 108.194 108.800 0.040 0.000 2.634 277 G HA2 0.544 4.504 3.960 0.000 0.000 0.255 277 G HA3 0.544 4.504 3.960 0.000 0.000 0.255 277 G C 0.112 175.037 174.900 0.042 0.000 1.205 277 G CA -0.288 44.844 45.100 0.053 0.000 0.884 277 G HN 0.401 nan 8.290 nan 0.000 0.549 278 R N -0.928 119.599 120.500 0.045 0.000 2.854 278 R HA 0.473 4.813 4.340 0.000 0.000 0.271 278 R C -0.828 175.439 176.300 -0.054 0.000 0.994 278 R CA -0.895 55.210 56.100 0.008 0.000 0.945 278 R CB 1.952 32.284 30.300 0.052 0.000 1.194 278 R HN 0.422 nan 8.270 nan 0.000 0.476 279 I N 2.919 123.443 120.570 -0.075 0.000 2.359 279 I HA 0.331 4.501 4.170 0.000 0.000 0.294 279 I C -0.113 175.906 176.117 -0.163 0.000 0.987 279 I CA -0.537 60.696 61.300 -0.112 0.000 1.225 279 I CB 1.132 39.081 38.000 -0.084 0.000 1.366 279 I HN 0.149 nan 8.210 nan 0.000 0.466 280 L N 7.188 128.284 121.223 -0.211 0.000 2.296 280 L HA 0.594 4.934 4.340 0.000 0.000 0.286 280 L C -0.510 176.278 176.870 -0.137 0.000 1.023 280 L CA -0.590 54.125 54.840 -0.209 0.000 0.812 280 L CB 1.272 43.161 42.059 -0.283 0.000 1.223 280 L HN 0.460 nan 8.230 nan 0.000 0.421 281 I N 2.545 123.030 120.570 -0.141 0.000 2.339 281 I HA 0.207 4.377 4.170 0.000 0.000 0.290 281 I C -0.577 175.510 176.117 -0.051 0.000 0.994 281 I CA -0.415 60.796 61.300 -0.149 0.000 1.191 281 I CB 1.379 39.154 38.000 -0.374 0.000 1.343 281 I HN 0.609 nan 8.210 nan 0.000 0.458 282 H N 5.861 124.897 119.070 -0.057 0.000 2.645 282 H HA 0.433 4.989 4.556 0.000 0.000 0.257 282 H C -0.590 174.565 175.328 -0.288 0.000 1.269 282 H CA -0.079 55.970 56.048 0.001 0.000 1.409 282 H CB 0.677 30.637 29.762 0.331 0.000 1.434 282 H HN 0.689 nan 8.280 nan 0.000 0.505 283 E N 2.035 121.848 120.200 -0.645 0.000 4.452 283 E HA 0.395 4.745 4.350 0.000 0.000 0.189 283 E C -0.920 175.379 176.600 -0.501 0.000 1.163 283 E CA -0.883 54.886 56.400 -1.051 0.000 0.841 283 E CB 1.241 30.626 29.700 -0.526 0.000 2.367 283 E HN 0.238 nan 8.360 nan 0.000 0.483 284 R N 1.019 121.398 120.500 -0.201 0.000 2.584 284 R HA 0.264 4.605 4.340 0.000 0.000 0.276 284 R C -1.956 174.417 176.300 0.121 0.000 1.046 284 R CA -0.382 55.724 56.100 0.010 0.000 0.906 284 R CB 1.214 31.598 30.300 0.139 0.000 1.215 284 R HN 0.533 nan 8.270 nan 0.000 0.449 285 D N 0.573 121.088 120.400 0.190 0.000 2.904 285 D HA 0.609 5.249 4.640 0.000 0.000 0.290 285 D C -1.129 175.365 176.300 0.323 0.000 1.180 285 D CA -0.267 53.951 54.000 0.362 0.000 1.065 285 D CB 1.425 42.495 40.800 0.450 0.000 1.386 285 D HN 0.366 nan 8.370 nan 0.000 0.599 286 D N -0.962 119.606 120.400 0.280 0.000 2.842 286 D HA 0.224 4.865 4.640 0.000 0.000 0.248 286 D C -0.574 175.760 176.300 0.057 0.000 1.140 286 D CA -0.471 53.595 54.000 0.110 0.000 0.728 286 D CB 1.414 42.203 40.800 -0.018 0.000 1.595 286 D HN 0.349 nan 8.370 nan 0.000 0.450 287 L N 2.561 123.803 121.223 0.033 0.000 2.506 287 L HA -0.009 4.331 4.340 0.000 0.000 0.281 287 L C 2.312 179.180 176.870 -0.004 0.000 1.228 287 L CA 0.001 54.868 54.840 0.045 0.000 0.850 287 L CB 0.426 42.512 42.059 0.044 0.000 1.110 287 L HN 0.556 nan 8.230 nan 0.000 0.496 288 H N 3.176 122.231 119.070 -0.026 0.000 2.289 288 H HA -0.202 4.354 4.556 0.001 0.000 0.296 288 H C 1.797 177.144 175.328 0.031 0.000 1.091 288 H CA 2.406 58.426 56.048 -0.046 0.000 1.274 288 H CB 0.289 30.059 29.762 0.013 0.000 1.364 288 H HN 0.826 nan 8.280 nan 0.000 0.490 289 E N 0.003 120.297 120.200 0.158 0.000 2.265 289 E HA -0.158 4.192 4.350 0.000 0.000 0.196 289 E C 0.950 177.593 176.600 0.071 0.000 0.996 289 E CA 1.080 57.565 56.400 0.141 0.000 0.832 289 E CB -0.224 29.541 29.700 0.109 0.000 0.756 289 E HN 0.391 nan 8.360 nan 0.000 0.491 290 N N 0.916 119.612 118.700 -0.006 0.000 2.270 290 N HA -0.004 4.736 4.740 0.000 0.000 0.198 290 N C 1.179 176.601 175.510 -0.146 0.000 1.117 290 N CA 0.795 53.822 53.050 -0.038 0.000 0.845 290 N CB 0.690 39.159 38.487 -0.030 0.000 0.980 290 N HN 0.311 nan 8.380 nan 0.000 0.486 291 S N -0.784 114.713 115.700 -0.339 0.000 2.558 291 S HA 0.115 4.585 4.470 0.000 0.000 0.217 291 S C 0.508 174.669 174.600 -0.733 0.000 0.975 291 S CA -0.195 57.498 58.200 -0.846 0.000 0.912 291 S CB -0.492 61.837 63.200 -1.451 0.000 0.776 291 S HN 0.058 nan 8.310 nan 0.000 0.526 292 F N 4.249 123.995 119.950 -0.340 0.000 2.669 292 F HA 0.399 4.926 4.527 0.000 0.000 0.353 292 F C 0.524 176.258 175.800 -0.109 0.000 1.192 292 F CA -0.906 56.974 58.000 -0.200 0.000 1.317 292 F CB -0.887 38.015 39.000 -0.162 0.000 1.652 292 F HN 0.419 nan 8.300 nan 0.000 0.608 293 N N -2.327 116.373 118.700 -0.000 0.000 2.357 293 N HA 0.168 4.909 4.740 0.000 0.000 0.284 293 N C 0.517 176.062 175.510 0.059 0.000 1.236 293 N CA -0.948 52.121 53.050 0.031 0.000 0.774 293 N CB 0.813 39.302 38.487 0.004 0.000 1.534 293 N HN 0.145 nan 8.380 nan 0.000 0.478 294 E N -0.072 120.154 120.200 0.044 0.000 2.204 294 E HA -0.265 4.086 4.350 0.000 0.000 0.195 294 E C 0.883 177.530 176.600 0.078 0.000 0.990 294 E CA 1.379 57.809 56.400 0.051 0.000 0.821 294 E CB 0.096 29.815 29.700 0.032 0.000 0.750 294 E HN 0.700 nan 8.360 nan 0.000 0.477 295 Q N -0.617 119.213 119.800 0.051 0.000 2.083 295 Q HA -0.117 4.224 4.340 0.000 0.000 0.198 295 Q C 1.973 178.065 176.000 0.153 0.000 0.969 295 Q CA 1.343 57.170 55.803 0.041 0.000 0.838 295 Q CB -0.142 28.376 28.738 -0.367 0.000 0.900 295 Q HN 0.340 nan 8.270 nan 0.000 0.436 296 F N 1.485 121.413 119.950 -0.036 0.000 2.113 296 F HA -0.211 4.316 4.527 0.001 0.000 0.297 296 F C 2.513 178.315 175.800 0.003 0.000 1.103 296 F CA 1.816 59.810 58.000 -0.011 0.000 1.248 296 F CB -0.270 38.682 39.000 -0.080 0.000 0.999 296 F HN 0.069 nan 8.300 nan 0.000 0.475 297 T N -1.189 113.527 114.554 0.271 0.000 2.788 297 T HA -0.254 4.096 4.350 0.000 0.000 0.268 297 T C 1.728 176.453 174.700 0.042 0.000 1.044 297 T CA 1.356 63.542 62.100 0.144 0.000 1.139 297 T CB -0.926 68.008 68.868 0.110 0.000 0.867 297 T HN 0.689 nan 8.240 nan 0.000 0.454 298 E N 0.734 120.966 120.200 0.054 0.000 2.150 298 E HA -0.077 4.273 4.350 0.000 0.000 0.193 298 E C 2.176 178.776 176.600 -0.000 0.000 0.985 298 E CA 0.733 57.146 56.400 0.022 0.000 0.814 298 E CB -0.356 29.366 29.700 0.037 0.000 0.752 298 E HN 0.437 nan 8.360 nan 0.000 0.466 299 L N 1.621 122.839 121.223 -0.009 0.000 2.168 299 L HA 0.014 4.354 4.340 0.000 0.000 0.203 299 L C 1.957 178.740 176.870 -0.144 0.000 1.078 299 L CA 1.955 56.755 54.840 -0.066 0.000 0.780 299 L CB -0.190 41.862 42.059 -0.012 0.000 0.939 299 L HN 0.108 nan 8.230 nan 0.000 0.451 300 D N -0.760 119.514 120.400 -0.211 0.000 2.149 300 D HA -0.228 4.412 4.640 0.000 0.000 0.198 300 D C 2.095 178.310 176.300 -0.142 0.000 0.990 300 D CA 1.613 55.467 54.000 -0.244 0.000 0.839 300 D CB -0.054 40.559 40.800 -0.311 0.000 0.948 300 D HN 0.392 nan 8.370 nan 0.000 0.460 301 L N -0.524 120.660 121.223 -0.064 0.000 2.240 301 L HA 0.089 4.429 4.340 0.000 0.000 0.211 301 L C 2.703 179.520 176.870 -0.088 0.000 1.106 301 L CA 0.397 55.247 54.840 0.018 0.000 0.793 301 L CB -0.216 41.944 42.059 0.168 0.000 0.927 301 L HN -0.008 nan 8.230 nan 0.000 0.446 302 R N -0.716 119.670 120.500 -0.191 0.000 2.092 302 R HA -0.110 4.230 4.340 0.000 0.000 0.231 302 R C 2.237 177.966 176.300 -0.952 0.000 1.119 302 R CA 1.110 56.715 56.100 -0.825 0.000 0.970 302 R CB -0.157 29.717 30.300 -0.709 0.000 0.864 302 R HN 0.223 nan 8.270 nan 0.000 0.440 303 M N 0.320 119.638 119.600 -0.469 0.000 2.159 303 M HA -0.115 4.365 4.480 0.000 0.000 0.263 303 M C 2.164 178.299 176.300 -0.276 0.000 1.063 303 M CA 1.179 56.281 55.300 -0.330 0.000 1.110 303 M CB -0.900 31.576 32.600 -0.207 0.000 1.374 303 M HN 0.119 nan 8.290 nan 0.000 0.411 304 L N -0.558 120.521 121.223 -0.240 0.000 2.017 304 L HA -0.097 4.243 4.340 0.000 0.000 0.208 304 L C 2.254 179.020 176.870 -0.173 0.000 1.073 304 L CA 1.622 56.366 54.840 -0.159 0.000 0.745 304 L CB -0.766 41.231 42.059 -0.104 0.000 0.894 304 L HN 0.077 nan 8.230 nan 0.000 0.432 305 V N -1.169 118.567 119.914 -0.296 0.000 2.725 305 V HA -0.120 4.000 4.120 0.000 0.000 0.247 305 V C 2.117 178.198 176.094 -0.021 0.000 1.058 305 V CA 1.342 63.489 62.300 -0.255 0.000 1.080 305 V CB -0.212 31.266 31.823 -0.575 0.000 0.713 305 V HN 0.428 nan 8.190 nan 0.000 0.465 306 F N -1.639 118.145 119.950 -0.276 0.000 2.270 306 F HA 0.014 4.541 4.527 0.001 0.000 0.295 306 F C 1.786 177.376 175.800 -0.351 0.000 1.087 306 F CA 0.426 58.242 58.000 -0.306 0.000 1.365 306 F CB 0.296 38.952 39.000 -0.574 0.000 1.056 306 F HN 0.152 nan 8.300 nan 0.000 0.506 307 L N -1.272 119.865 121.223 -0.143 0.000 3.017 307 L HA 0.342 4.683 4.340 0.000 0.000 0.265 307 L C 1.504 178.295 176.870 -0.131 0.000 1.128 307 L CA 1.143 55.848 54.840 -0.224 0.000 0.984 307 L CB -0.171 41.665 42.059 -0.372 0.000 1.464 307 L HN 0.249 nan 8.230 nan 0.000 0.556 308 G N 0.291 109.035 108.800 -0.093 0.000 2.143 308 G HA2 -0.247 3.714 3.960 0.000 0.000 0.248 308 G HA3 -0.247 3.714 3.960 0.000 0.000 0.248 308 G C 0.765 175.635 174.900 -0.050 0.000 0.991 308 G CA 0.468 45.543 45.100 -0.042 0.000 0.689 308 G HN 0.607 nan 8.290 nan 0.000 0.522 309 G N -0.829 107.904 108.800 -0.112 0.000 2.509 309 G HA2 0.954 4.914 3.960 0.000 0.000 0.269 309 G HA3 0.954 4.914 3.960 0.000 0.000 0.269 309 G C 0.101 174.943 174.900 -0.097 0.000 1.416 309 G CA 0.638 45.679 45.100 -0.099 0.000 1.052 309 G HN 1.871 nan 8.290 nan 0.000 0.542 310 A N -2.060 120.698 122.820 -0.103 0.000 2.583 310 A HA 0.555 4.875 4.320 0.000 0.000 0.292 310 A C -1.086 176.403 177.584 -0.158 0.000 1.045 310 A CA -0.657 51.304 52.037 -0.127 0.000 0.672 310 A CB 0.334 19.273 19.000 -0.101 0.000 1.283 310 A HN 0.653 nan 8.150 nan 0.000 0.419 311 L N 0.552 121.629 121.223 -0.244 0.000 2.399 311 L HA 0.668 5.008 4.340 0.000 0.000 0.265 311 L C 0.456 177.227 176.870 -0.165 0.000 1.089 311 L CA -0.533 54.131 54.840 -0.295 0.000 0.802 311 L CB 1.326 42.921 42.059 -0.773 0.000 1.180 311 L HN 0.808 nan 8.230 nan 0.000 0.454 312 R N -0.229 120.213 120.500 -0.097 0.000 2.686 312 R HA 0.384 4.725 4.340 0.000 0.000 0.283 312 R C -0.554 175.807 176.300 0.102 0.000 0.978 312 R CA -0.650 55.339 56.100 -0.186 0.000 0.897 312 R CB 2.271 32.045 30.300 -0.876 0.000 1.192 312 R HN 0.712 nan 8.270 nan 0.000 0.457 313 T N -0.850 113.785 114.554 0.134 0.000 2.828 313 T HA 0.103 4.453 4.350 0.000 0.000 0.290 313 T C 1.278 176.139 174.700 0.269 0.000 1.019 313 T CA -0.671 61.551 62.100 0.203 0.000 1.031 313 T CB 1.148 70.095 68.868 0.132 0.000 1.001 313 T HN 0.520 nan 8.240 nan 0.000 0.531 314 R N 0.901 121.571 120.500 0.283 0.000 2.112 314 R HA -0.167 4.174 4.340 0.000 0.000 0.242 314 R C 2.251 178.690 176.300 0.233 0.000 1.137 314 R CA 2.248 58.517 56.100 0.282 0.000 0.944 314 R CB -1.033 29.366 30.300 0.166 0.000 0.857 314 R HN 0.894 nan 8.270 nan 0.000 0.435 315 E N -0.074 120.217 120.200 0.151 0.000 2.051 315 E HA -0.147 4.204 4.350 0.000 0.000 0.192 315 E C 1.852 178.504 176.600 0.086 0.000 0.991 315 E CA 1.669 58.130 56.400 0.102 0.000 0.799 315 E CB -0.064 29.675 29.700 0.065 0.000 0.748 315 E HN 0.332 nan 8.360 nan 0.000 0.449 316 K N -0.611 119.818 120.400 0.049 0.000 2.209 316 K HA -0.133 4.188 4.320 0.000 0.000 0.204 316 K C 1.788 178.350 176.600 -0.063 0.000 1.048 316 K CA 1.022 57.284 56.287 -0.042 0.000 0.940 316 K CB -0.182 32.242 32.500 -0.126 0.000 0.729 316 K HN 0.254 nan 8.250 nan 0.000 0.451 317 W N 1.899 123.227 121.300 0.046 0.000 2.436 317 W HA -0.119 4.541 4.660 0.000 0.000 0.284 317 W C 1.743 178.278 176.519 0.026 0.000 1.225 317 W CA 0.358 57.724 57.345 0.034 0.000 1.271 317 W CB 0.099 29.578 29.460 0.032 0.000 1.114 317 W HN 0.075 nan 8.180 nan 0.000 0.559 318 D N -0.494 120.057 120.400 0.253 0.000 2.123 318 D HA -0.154 4.486 4.640 0.000 0.000 0.196 318 D C 2.317 178.686 176.300 0.114 0.000 0.992 318 D CA 1.834 55.927 54.000 0.155 0.000 0.833 318 D CB -0.984 39.881 40.800 0.108 0.000 0.954 318 D HN 0.261 nan 8.370 nan 0.000 0.455 319 G N 0.755 109.605 108.800 0.084 0.000 2.421 319 G HA2 -0.209 3.752 3.960 0.000 0.000 0.216 319 G HA3 -0.209 3.752 3.960 0.000 0.000 0.216 319 G C 1.693 176.628 174.900 0.058 0.000 1.171 319 G CA 0.304 45.435 45.100 0.052 0.000 0.775 319 G HN 0.158 nan 8.290 nan 0.000 0.543 320 L N 1.293 122.555 121.223 0.064 0.000 2.046 320 L HA 0.108 4.449 4.340 0.000 0.000 0.208 320 L C 3.294 180.242 176.870 0.130 0.000 1.077 320 L CA 1.667 56.555 54.840 0.079 0.000 0.747 320 L CB -0.761 41.329 42.059 0.051 0.000 0.896 320 L HN 0.279 nan 8.230 nan 0.000 0.432 321 A N -0.645 122.282 122.820 0.179 0.000 1.892 321 A HA -0.248 4.072 4.320 0.000 0.000 0.218 321 A C 2.459 180.094 177.584 0.085 0.000 1.188 321 A CA 2.246 54.366 52.037 0.138 0.000 0.631 321 A CB -1.034 18.047 19.000 0.135 0.000 0.822 321 A HN 0.422 nan 8.150 nan 0.000 0.447 322 A N -0.849 122.016 122.820 0.074 0.000 1.929 322 A HA 0.027 4.347 4.320 0.000 0.000 0.216 322 A C 2.339 179.950 177.584 0.045 0.000 1.176 322 A CA 1.725 53.793 52.037 0.052 0.000 0.628 322 A CB -0.829 18.199 19.000 0.047 0.000 0.816 322 A HN 0.480 nan 8.150 nan 0.000 0.444 323 S N 0.074 115.803 115.700 0.048 0.000 2.440 323 S HA -0.076 4.395 4.470 0.000 0.000 0.240 323 S C 1.735 176.360 174.600 0.043 0.000 1.014 323 S CA 1.210 59.436 58.200 0.043 0.000 0.980 323 S CB -0.260 62.968 63.200 0.046 0.000 0.775 323 S HN 0.805 nan 8.310 nan 0.000 0.499 324 A N 0.050 122.898 122.820 0.047 0.000 2.387 324 A HA 0.574 4.894 4.320 0.000 0.000 0.234 324 A C 1.317 178.920 177.584 0.032 0.000 1.253 324 A CA 0.354 52.414 52.037 0.040 0.000 0.894 324 A CB -0.449 18.578 19.000 0.045 0.000 0.963 324 A HN 0.858 nan 8.150 nan 0.000 0.508 325 G N -0.398 108.421 108.800 0.032 0.000 2.256 325 G HA2 -0.187 3.774 3.960 0.000 0.000 0.272 325 G HA3 -0.187 3.774 3.960 0.000 0.000 0.272 325 G C -0.223 174.692 174.900 0.025 0.000 1.076 325 G CA 0.621 45.737 45.100 0.026 0.000 0.882 325 G HN 0.536 nan 8.290 nan 0.000 0.497 326 L N -1.324 119.918 121.223 0.032 0.000 2.350 326 L HA 0.853 5.193 4.340 0.000 0.000 0.260 326 L C 0.383 177.274 176.870 0.035 0.000 1.015 326 L CA -1.613 53.244 54.840 0.029 0.000 0.821 326 L CB 2.369 44.446 42.059 0.029 0.000 1.370 326 L HN 0.243 nan 8.230 nan 0.000 0.416 327 V N -1.003 118.928 119.914 0.027 0.000 2.769 327 V HA 0.567 4.688 4.120 0.000 0.000 0.312 327 V C -0.263 175.843 176.094 0.021 0.000 1.061 327 V CA -0.896 61.421 62.300 0.030 0.000 0.931 327 V CB 1.779 33.615 31.823 0.023 0.000 1.010 327 V HN 0.385 nan 8.190 nan 0.000 0.433 328 V N 2.899 122.830 119.914 0.027 0.000 2.405 328 V HA 0.210 4.330 4.120 0.000 0.000 0.264 328 V C 1.197 177.293 176.094 0.002 0.000 1.048 328 V CA 0.387 62.689 62.300 0.004 0.000 0.966 328 V CB 0.375 32.208 31.823 0.016 0.000 1.015 328 V HN 1.137 nan 8.190 nan 0.000 0.477 329 E N 3.663 123.858 120.200 -0.008 0.000 2.086 329 E HA 0.009 4.360 4.350 0.000 0.000 0.190 329 E C 0.559 177.157 176.600 -0.003 0.000 0.975 329 E CA 0.871 57.270 56.400 -0.002 0.000 0.813 329 E CB 0.512 30.212 29.700 0.000 0.000 0.768 329 E HN 0.941 nan 8.360 nan 0.000 0.457 330 E N -1.821 118.372 120.200 -0.011 0.000 2.388 330 E HA 0.444 4.795 4.350 0.000 0.000 0.280 330 E C -1.542 175.046 176.600 -0.019 0.000 1.019 330 E CA -0.934 55.462 56.400 -0.008 0.000 0.806 330 E CB 1.942 31.642 29.700 0.000 0.000 1.246 330 E HN -0.105 nan 8.360 nan 0.000 0.443 331 V N 1.330 121.237 119.914 -0.011 0.000 2.569 331 V HA 0.571 4.691 4.120 0.000 0.000 0.301 331 V C -0.629 175.468 176.094 0.005 0.000 1.044 331 V CA -0.836 61.453 62.300 -0.017 0.000 0.874 331 V CB 1.474 33.283 31.823 -0.022 0.000 1.002 331 V HN 0.645 nan 8.190 nan 0.000 0.424 332 R N 2.641 123.150 120.500 0.015 0.000 2.732 332 R HA 0.707 5.048 4.340 0.000 0.000 0.278 332 R C -0.723 175.596 176.300 0.032 0.000 0.976 332 R CA -0.731 55.386 56.100 0.029 0.000 0.963 332 R CB 1.693 32.019 30.300 0.044 0.000 1.150 332 R HN 0.667 nan 8.270 nan 0.000 0.478 333 Q N 1.257 121.076 119.800 0.032 0.000 2.274 333 Q HA 0.470 4.810 4.340 0.000 0.000 0.260 333 Q C -1.156 174.871 176.000 0.045 0.000 0.974 333 Q CA -0.962 54.861 55.803 0.033 0.000 0.876 333 Q CB 1.843 30.592 28.738 0.017 0.000 1.297 333 Q HN 0.073 nan 8.270 nan 0.000 0.446 334 L N 3.409 124.669 121.223 0.061 0.000 2.431 334 L HA 0.544 4.884 4.340 0.000 0.000 0.266 334 L C -2.505 174.407 176.870 0.069 0.000 0.978 334 L CA -2.182 52.702 54.840 0.073 0.000 0.822 334 L CB 1.985 44.112 42.059 0.113 0.000 1.310 334 L HN 0.474 nan 8.230 nan 0.000 0.409 335 P HA 0.184 nan 4.420 nan 0.000 0.282 335 P C -0.526 176.807 177.300 0.055 0.000 1.249 335 P CA -0.386 62.742 63.100 0.047 0.000 0.806 335 P CB 1.341 33.058 31.700 0.028 0.000 0.984 336 S N 3.009 118.749 115.700 0.066 0.000 2.564 336 S HA 0.212 4.682 4.470 0.000 0.000 0.278 336 S C -1.234 173.371 174.600 0.009 0.000 1.333 336 S CA -1.163 57.059 58.200 0.036 0.000 1.048 336 S CB -0.275 62.951 63.200 0.043 0.000 0.900 336 S HN 0.339 nan 8.310 nan 0.000 0.505 337 P HA 0.164 nan 4.420 nan 0.000 0.245 337 P C 0.487 177.778 177.300 -0.016 0.000 1.212 337 P CA 0.322 63.412 63.100 -0.016 0.000 0.774 337 P CB 0.188 31.871 31.700 -0.029 0.000 0.999 338 T N -1.647 112.896 114.554 -0.019 0.000 3.057 338 T HA 0.261 4.612 4.350 0.000 0.000 0.254 338 T C 0.505 175.204 174.700 -0.001 0.000 0.965 338 T CA 0.299 62.390 62.100 -0.014 0.000 0.978 338 T CB 0.322 69.168 68.868 -0.037 0.000 1.169 338 T HN -0.062 nan 8.240 nan 0.000 0.489 339 I N 2.171 122.730 120.570 -0.018 0.000 2.828 339 I HA 0.412 4.582 4.170 0.000 0.000 0.302 339 I C -2.415 173.717 176.117 0.025 0.000 1.101 339 I CA -2.530 58.754 61.300 -0.027 0.000 1.031 339 I CB 2.422 40.347 38.000 -0.125 0.000 1.231 339 I HN -0.161 nan 8.210 nan 0.000 0.427 340 P HA 0.123 nan 4.420 nan 0.000 0.263 340 P C -1.567 175.812 177.300 0.131 0.000 1.601 340 P CA 0.359 63.493 63.100 0.056 0.000 1.161 340 P CB -0.469 31.250 31.700 0.031 0.000 1.730 341 Y N 1.250 121.530 120.300 -0.032 0.000 2.409 341 Y HA 0.187 4.737 4.550 0.001 0.000 0.321 341 Y C -1.149 174.749 175.900 -0.002 0.000 1.209 341 Y CA -0.756 57.330 58.100 -0.023 0.000 1.086 341 Y CB 1.690 40.120 38.460 -0.049 0.000 1.320 341 Y HN 0.128 nan 8.280 nan 0.000 0.440 342 D N 5.249 125.524 120.400 -0.208 0.000 2.163 342 D HA 0.549 5.189 4.640 0.000 0.000 0.248 342 D C -0.823 175.489 176.300 0.021 0.000 1.035 342 D CA -0.114 53.850 54.000 -0.060 0.000 0.872 342 D CB 2.264 43.005 40.800 -0.097 0.000 1.183 342 D HN 0.387 nan 8.370 nan 0.000 0.445 343 L N 0.486 121.768 121.223 0.099 0.000 2.304 343 L HA 0.504 4.844 4.340 0.000 0.000 0.268 343 L C 0.199 177.086 176.870 0.028 0.000 1.010 343 L CA -0.564 54.327 54.840 0.084 0.000 0.813 343 L CB 1.527 43.637 42.059 0.084 0.000 1.315 343 L HN 0.238 nan 8.230 nan 0.000 0.445 344 S N 1.215 116.893 115.700 -0.036 0.000 2.526 344 S HA 0.636 5.106 4.470 0.000 0.000 0.293 344 S C -1.013 173.581 174.600 -0.010 0.000 1.092 344 S CA -0.611 57.578 58.200 -0.018 0.000 0.980 344 S CB 1.827 65.007 63.200 -0.034 0.000 1.048 344 S HN 0.465 nan 8.310 nan 0.000 0.483 345 L N 3.406 124.653 121.223 0.040 0.000 2.316 345 L HA 0.511 4.852 4.340 0.000 0.000 0.280 345 L C -1.876 174.970 176.870 -0.040 0.000 1.006 345 L CA -0.850 54.029 54.840 0.066 0.000 0.836 345 L CB 0.822 42.971 42.059 0.151 0.000 1.221 345 L HN 0.607 nan 8.230 nan 0.000 0.418 346 L N 5.414 126.552 121.223 -0.142 0.000 2.289 346 L HA 0.469 4.809 4.340 0.000 0.000 0.285 346 L C -0.109 176.667 176.870 -0.157 0.000 1.049 346 L CA -0.338 54.378 54.840 -0.206 0.000 0.804 346 L CB 1.746 43.544 42.059 -0.434 0.000 1.195 346 L HN 0.211 nan 8.230 nan 0.000 0.428 347 V N 4.723 124.577 119.914 -0.100 0.000 2.370 347 V HA 0.470 4.590 4.120 0.000 0.000 0.283 347 V C -0.306 175.750 176.094 -0.063 0.000 1.023 347 V CA -0.494 61.766 62.300 -0.067 0.000 0.857 347 V CB 1.577 33.415 31.823 0.025 0.000 0.985 347 V HN 0.395 nan 8.190 nan 0.000 0.443 348 L N 4.431 125.612 121.223 -0.070 0.000 2.346 348 L HA 0.904 5.244 4.340 0.000 0.000 0.276 348 L C 0.200 177.056 176.870 -0.022 0.000 1.006 348 L CA -0.014 54.797 54.840 -0.047 0.000 0.817 348 L CB 1.843 43.866 42.059 -0.060 0.000 1.272 348 L HN 0.784 nan 8.230 nan 0.000 0.421 349 A N 3.905 126.722 122.820 -0.006 0.000 2.386 349 A HA 0.978 5.298 4.320 0.000 0.000 0.308 349 A C -2.722 174.866 177.584 0.006 0.000 1.128 349 A CA -1.808 50.231 52.037 0.003 0.000 0.789 349 A CB 1.054 20.059 19.000 0.008 0.000 1.325 349 A HN 0.486 nan 8.150 nan 0.000 0.437 350 P HA 0.303 nan 4.420 nan 0.000 0.267 350 P C -0.103 177.205 177.300 0.012 0.000 1.200 350 P CA 0.397 63.503 63.100 0.011 0.000 0.772 350 P CB 0.634 32.340 31.700 0.010 0.000 0.855 351 A N 0.000 122.829 122.820 0.015 0.000 2.254 351 A HA 0.000 4.320 4.320 0.000 0.000 0.244 351 A CA 0.000 52.046 52.037 0.016 0.000 0.836 351 A CB 0.000 19.012 19.000 0.019 0.000 0.831 351 A HN 0.000 nan 8.150 nan 0.000 0.486