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 2hoi_1_A DATA FIRST_RESID 20 DATA SEQUENCE SDEVRKNLMD MFRDRQAFSE HTWKMLLSVC RSWAAWCKLN NRKWFPAEPE DATA SEQUENCE DVRDYLLYLQ ARGLAVKTIQ QHLGQLNMLH RRSGLPRPSD SNAVSLVMRR DATA SEQUENCE IRKENVDAGE RAKQALAFER TDFDQVRSLM ENSDRCQDIR NLAFLGIAYN DATA SEQUENCE TLLRIAEIAR IRVKDISRTD GGRMLIHIGR TATLVSTAGV EKALSLGVTK DATA SEQUENCE LVERWISVSG VADDPNNYLF CRVRKNGVAA PSATSQLSTR ALEGIFEATH DATA SEQUENCE RLIYGAKDDS GQRYLAWSGH SARVGAARDM ARAGVSIPEI MQAGGWTNVN DATA SEQUENCE IVMNYIRNLD SETGAMVRLL ED 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.616 174.600 0.027 0.000 1.055 20 S CA 0.000 58.210 58.200 0.017 0.000 1.107 20 S CB 0.000 63.208 63.200 0.014 0.000 0.593 21 D N 1.557 121.970 120.400 0.022 0.000 2.183 21 D HA 0.020 4.660 4.640 -0.000 0.000 0.203 21 D C 1.481 177.800 176.300 0.030 0.000 0.969 21 D CA 1.249 55.264 54.000 0.025 0.000 0.842 21 D CB 0.056 40.867 40.800 0.020 0.000 0.957 21 D HN 0.570 nan 8.370 nan 0.000 0.484 22 E N 0.192 120.409 120.200 0.029 0.000 2.072 22 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 22 E C 2.333 178.960 176.600 0.045 0.000 0.985 22 E CA 0.460 56.880 56.400 0.033 0.000 0.801 22 E CB -0.264 29.451 29.700 0.025 0.000 0.750 22 E HN 0.065 nan 8.360 nan 0.000 0.452 23 V N 0.910 120.854 119.914 0.051 0.000 2.295 23 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 23 V C 2.414 178.559 176.094 0.084 0.000 1.049 23 V CA 2.030 64.379 62.300 0.080 0.000 1.024 23 V CB -0.462 31.422 31.823 0.102 0.000 0.648 23 V HN 0.172 nan 8.190 nan 0.000 0.447 24 R N 0.054 120.593 120.500 0.065 0.000 2.081 24 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 24 R C 2.538 178.870 176.300 0.053 0.000 1.131 24 R CA 1.552 57.682 56.100 0.050 0.000 0.960 24 R CB -0.264 30.058 30.300 0.036 0.000 0.856 24 R HN 0.331 nan 8.270 nan 0.000 0.436 25 K N 0.505 120.936 120.400 0.052 0.000 2.063 25 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 25 K C 1.516 178.160 176.600 0.072 0.000 1.048 25 K CA 1.608 57.928 56.287 0.056 0.000 0.928 25 K CB -0.174 32.354 32.500 0.046 0.000 0.713 25 K HN 0.233 nan 8.250 nan 0.000 0.442 26 N N 1.089 119.835 118.700 0.075 0.000 2.120 26 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 26 N C 2.046 177.625 175.510 0.115 0.000 1.024 26 N CA 1.012 54.117 53.050 0.091 0.000 0.852 26 N CB -0.334 38.205 38.487 0.087 0.000 1.003 26 N HN 0.185 nan 8.380 nan 0.000 0.424 27 L N 0.297 121.584 121.223 0.107 0.000 2.083 27 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 27 L C 2.172 179.138 176.870 0.160 0.000 1.083 27 L CA 0.777 55.690 54.840 0.120 0.000 0.752 27 L CB -0.303 41.792 42.059 0.059 0.000 0.899 27 L HN 0.092 nan 8.230 nan 0.000 0.433 28 M N -0.844 118.835 119.600 0.132 0.000 2.254 28 M HA -0.136 4.344 4.480 -0.000 0.000 0.265 28 M C 1.759 178.184 176.300 0.207 0.000 1.066 28 M CA 1.370 56.773 55.300 0.172 0.000 1.123 28 M CB -1.083 31.584 32.600 0.112 0.000 1.388 28 M HN 0.154 nan 8.290 nan 0.000 0.425 29 D N -0.074 120.418 120.400 0.153 0.000 2.144 29 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 29 D C 2.063 178.463 176.300 0.166 0.000 0.984 29 D CA 1.021 55.100 54.000 0.132 0.000 0.834 29 D CB -0.165 40.697 40.800 0.104 0.000 0.955 29 D HN 0.319 nan 8.370 nan 0.000 0.465 30 M N -0.632 119.104 119.600 0.227 0.000 2.175 30 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 30 M C 1.912 178.428 176.300 0.360 0.000 1.063 30 M CA 0.907 56.406 55.300 0.332 0.000 1.119 30 M CB -0.003 32.822 32.600 0.375 0.000 1.377 30 M HN -0.038 nan 8.290 nan 0.000 0.415 31 F N 0.547 120.575 119.950 0.130 0.000 2.163 31 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 31 F C 2.453 178.254 175.800 0.003 0.000 1.094 31 F CA 1.588 59.598 58.000 0.015 0.000 1.290 31 F CB -0.443 38.546 39.000 -0.017 0.000 1.017 31 F HN 0.014 nan 8.300 nan 0.000 0.483 32 R N 0.154 120.617 120.500 -0.062 0.000 2.096 32 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 32 R C 0.270 176.476 176.300 -0.157 0.000 1.127 32 R CA 1.884 57.889 56.100 -0.159 0.000 0.968 32 R CB -0.411 29.890 30.300 0.002 0.000 0.861 32 R HN 0.188 nan 8.270 nan 0.000 0.440 33 D N 0.201 120.574 120.400 -0.046 0.000 3.058 33 D HA 0.101 4.741 4.640 -0.000 0.000 0.272 33 D C 0.593 176.925 176.300 0.053 0.000 1.350 33 D CA -0.136 53.852 54.000 -0.021 0.000 0.863 33 D CB 0.465 41.264 40.800 -0.003 0.000 1.064 33 D HN 0.175 nan 8.370 nan 0.000 0.488 34 R N 0.182 120.675 120.500 -0.012 0.000 2.134 34 R HA -0.207 4.133 4.340 -0.000 0.000 0.248 34 R C 1.649 178.112 176.300 0.273 0.000 1.143 34 R CA 1.576 57.729 56.100 0.089 0.000 0.957 34 R CB 0.001 30.127 30.300 -0.290 0.000 0.867 34 R HN 0.295 nan 8.270 nan 0.000 0.441 35 Q N -0.660 119.183 119.800 0.071 0.000 2.541 35 Q HA -0.027 4.313 4.340 -0.000 0.000 0.215 35 Q C 1.802 177.812 176.000 0.017 0.000 0.977 35 Q CA 0.664 56.504 55.803 0.061 0.000 0.934 35 Q CB 0.151 28.884 28.738 -0.008 0.000 0.988 35 Q HN 0.393 nan 8.270 nan 0.000 0.521 36 A N 0.318 123.103 122.820 -0.059 0.000 2.019 36 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 36 A C 0.379 177.635 177.584 -0.547 0.000 1.164 36 A CA 0.992 52.812 52.037 -0.362 0.000 0.644 36 A CB 0.020 18.680 19.000 -0.566 0.000 0.805 36 A HN 0.256 nan 8.150 nan 0.000 0.449 37 F N -1.223 118.811 119.950 0.140 0.000 2.546 37 F HA 0.474 5.001 4.527 0.000 0.000 0.320 37 F C 0.801 176.682 175.800 0.135 0.000 1.076 37 F CA -0.702 57.322 58.000 0.040 0.000 0.928 37 F CB 1.620 40.482 39.000 -0.230 0.000 1.189 37 F HN -0.050 nan 8.300 nan 0.000 0.465 38 S N 1.319 117.176 115.700 0.261 0.000 2.563 38 S HA -0.028 4.442 4.470 -0.000 0.000 0.284 38 S C 1.230 175.980 174.600 0.249 0.000 1.331 38 S CA -0.407 57.908 58.200 0.192 0.000 1.047 38 S CB 0.651 63.944 63.200 0.156 0.000 0.859 38 S HN 0.680 nan 8.310 nan 0.000 0.514 39 E N 2.817 123.103 120.200 0.143 0.000 2.204 39 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 39 E C 1.629 178.299 176.600 0.116 0.000 0.990 39 E CA 1.540 58.032 56.400 0.154 0.000 0.821 39 E CB -0.452 29.236 29.700 -0.019 0.000 0.750 39 E HN 0.875 nan 8.360 nan 0.000 0.477 40 H N -0.432 118.726 119.070 0.145 0.000 2.387 40 H HA -0.045 4.511 4.556 -0.000 0.000 0.299 40 H C 2.136 177.501 175.328 0.062 0.000 1.090 40 H CA 1.657 57.761 56.048 0.093 0.000 1.332 40 H CB 0.072 29.874 29.762 0.066 0.000 1.386 40 H HN 0.054 nan 8.280 nan 0.000 0.516 41 T N -0.195 114.444 114.554 0.141 0.000 2.708 41 T HA -0.206 4.144 4.350 -0.000 0.000 0.266 41 T C 1.491 176.121 174.700 -0.116 0.000 1.037 41 T CA 1.395 63.465 62.100 -0.051 0.000 1.146 41 T CB -0.432 68.340 68.868 -0.160 0.000 0.865 41 T HN 0.465 nan 8.240 nan 0.000 0.435 42 W N 1.308 122.627 121.300 0.031 0.000 2.358 42 W HA -0.010 4.650 4.660 -0.000 0.000 0.303 42 W C 2.589 179.120 176.519 0.020 0.000 1.208 42 W CA 0.583 57.940 57.345 0.020 0.000 1.274 42 W CB -0.133 29.353 29.460 0.045 0.000 1.138 42 W HN 0.113 nan 8.180 nan 0.000 0.515 43 K N -0.671 119.890 120.400 0.268 0.000 2.097 43 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 43 K C 2.023 178.689 176.600 0.110 0.000 1.049 43 K CA 1.414 57.806 56.287 0.175 0.000 0.933 43 K CB -0.358 32.240 32.500 0.162 0.000 0.717 43 K HN -0.038 nan 8.250 nan 0.000 0.442 44 M N 0.078 119.721 119.600 0.072 0.000 2.200 44 M HA -0.061 4.419 4.480 -0.000 0.000 0.265 44 M C 2.038 178.315 176.300 -0.038 0.000 1.066 44 M CA 1.229 56.531 55.300 0.003 0.000 1.127 44 M CB -0.789 31.799 32.600 -0.021 0.000 1.379 44 M HN 0.203 nan 8.290 nan 0.000 0.420 45 L N -0.002 121.195 121.223 -0.043 0.000 1.989 45 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 45 L C 2.281 179.171 176.870 0.035 0.000 1.071 45 L CA 1.576 56.384 54.840 -0.052 0.000 0.749 45 L CB -0.409 41.579 42.059 -0.119 0.000 0.890 45 L HN 0.263 nan 8.230 nan 0.000 0.431 46 L N -1.079 120.204 121.223 0.101 0.000 2.012 46 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 46 L C 2.782 179.689 176.870 0.063 0.000 1.073 46 L CA 1.518 56.419 54.840 0.103 0.000 0.748 46 L CB -0.609 41.524 42.059 0.123 0.000 0.891 46 L HN 0.261 nan 8.230 nan 0.000 0.431 47 S N -0.567 115.160 115.700 0.045 0.000 2.353 47 S HA -0.164 4.306 4.470 -0.000 0.000 0.222 47 S C 1.955 176.569 174.600 0.024 0.000 1.035 47 S CA 1.415 59.636 58.200 0.034 0.000 1.025 47 S CB -0.130 63.083 63.200 0.021 0.000 0.902 47 S HN 0.182 nan 8.310 nan 0.000 0.440 48 V N 0.900 120.776 119.914 -0.064 0.000 2.343 48 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 48 V C 2.561 178.729 176.094 0.123 0.000 1.051 48 V CA 1.771 64.004 62.300 -0.112 0.000 1.036 48 V CB -0.927 30.725 31.823 -0.284 0.000 0.654 48 V HN 0.649 nan 8.190 nan 0.000 0.451 49 C N -0.421 118.952 119.300 0.121 0.000 2.413 49 C HA -0.155 4.305 4.460 -0.000 0.000 0.276 49 C C 2.886 177.951 174.990 0.126 0.000 1.248 49 C CA 0.956 60.098 59.018 0.207 0.000 1.742 49 C CB -1.172 26.672 27.740 0.175 0.000 2.017 49 C HN 0.505 nan 8.230 nan 0.000 0.481 50 R N 0.558 121.099 120.500 0.067 0.000 2.080 50 R HA -0.168 4.172 4.340 -0.000 0.000 0.236 50 R C 2.556 178.925 176.300 0.115 0.000 1.137 50 R CA 1.889 58.007 56.100 0.031 0.000 0.943 50 R CB -0.728 29.597 30.300 0.041 0.000 0.846 50 R HN 0.552 nan 8.270 nan 0.000 0.431 51 S N 0.432 116.274 115.700 0.237 0.000 2.359 51 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 51 S C 1.652 176.557 174.600 0.507 0.000 1.035 51 S CA 1.240 59.683 58.200 0.405 0.000 1.018 51 S CB -0.351 63.180 63.200 0.551 0.000 0.876 51 S HN 0.610 nan 8.310 nan 0.000 0.448 52 W N 1.879 123.286 121.300 0.177 0.000 2.379 52 W HA -0.086 4.574 4.660 -0.000 0.000 0.307 52 W C 2.242 178.812 176.519 0.086 0.000 1.200 52 W CA 1.304 58.579 57.345 -0.117 0.000 1.297 52 W CB -0.801 28.506 29.460 -0.256 0.000 1.140 52 W HN 0.450 nan 8.180 nan 0.000 0.507 53 A N 1.149 123.884 122.820 -0.142 0.000 1.930 53 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 53 A C 2.169 179.591 177.584 -0.271 0.000 1.175 53 A CA 2.325 54.113 52.037 -0.415 0.000 0.627 53 A CB -1.255 17.304 19.000 -0.734 0.000 0.815 53 A HN 0.348 nan 8.150 nan 0.000 0.443 54 A N -1.561 121.196 122.820 -0.104 0.000 1.933 54 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 54 A C 1.996 179.567 177.584 -0.021 0.000 1.175 54 A CA 1.468 53.476 52.037 -0.048 0.000 0.628 54 A CB -0.832 18.188 19.000 0.034 0.000 0.814 54 A HN 0.859 nan 8.150 nan 0.000 0.444 55 W N -0.228 121.004 121.300 -0.114 0.000 2.418 55 W HA -0.160 4.500 4.660 -0.000 0.000 0.292 55 W C 2.214 178.590 176.519 -0.239 0.000 1.213 55 W CA 1.508 58.773 57.345 -0.134 0.000 1.283 55 W CB -0.413 29.102 29.460 0.092 0.000 1.119 55 W HN 0.336 nan 8.180 nan 0.000 0.542 56 C N 0.910 120.090 119.300 -0.199 0.000 2.432 56 C HA -0.179 4.281 4.460 -0.000 0.000 0.277 56 C C 2.852 177.633 174.990 -0.348 0.000 1.249 56 C CA 1.568 60.350 59.018 -0.394 0.000 1.725 56 C CB -1.222 26.242 27.740 -0.461 0.000 2.028 56 C HN 0.350 nan 8.230 nan 0.000 0.477 57 K N 0.588 120.828 120.400 -0.266 0.000 2.020 57 K HA -0.216 4.104 4.320 -0.000 0.000 0.212 57 K C 2.005 178.461 176.600 -0.239 0.000 1.050 57 K CA 1.704 57.867 56.287 -0.207 0.000 0.929 57 K CB -0.605 31.791 32.500 -0.174 0.000 0.714 57 K HN 0.395 nan 8.250 nan 0.000 0.443 58 L N 1.903 122.952 121.223 -0.291 0.000 2.079 58 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 58 L C 1.354 177.994 176.870 -0.383 0.000 1.081 58 L CA 1.789 56.444 54.840 -0.309 0.000 0.752 58 L CB -0.334 41.530 42.059 -0.325 0.000 0.896 58 L HN 0.229 nan 8.230 nan 0.000 0.433 59 N N 0.236 118.592 118.700 -0.573 0.000 2.235 59 N HA -0.033 4.707 4.740 -0.000 0.000 0.209 59 N C 0.013 175.295 175.510 -0.381 0.000 1.122 59 N CA 0.328 53.028 53.050 -0.584 0.000 0.845 59 N CB -0.057 37.791 38.487 -1.065 0.000 1.004 59 N HN 0.338 nan 8.380 nan 0.000 0.499 60 N N 1.715 120.246 118.700 -0.282 0.000 2.738 60 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 60 N C -1.227 174.202 175.510 -0.135 0.000 1.047 60 N CA 0.673 53.621 53.050 -0.169 0.000 0.707 60 N CB -0.625 37.788 38.487 -0.123 0.000 0.937 60 N HN 0.230 nan 8.380 nan 0.000 0.545 61 R N 0.520 120.924 120.500 -0.160 0.000 2.778 61 R HA 0.384 4.724 4.340 -0.000 0.000 0.277 61 R C 0.179 176.476 176.300 -0.004 0.000 0.977 61 R CA -0.806 55.252 56.100 -0.069 0.000 0.950 61 R CB 0.745 31.010 30.300 -0.059 0.000 1.165 61 R HN 0.182 nan 8.270 nan 0.000 0.474 62 K N 2.155 122.598 120.400 0.072 0.000 2.368 62 K HA 0.065 4.385 4.320 -0.000 0.000 0.282 62 K C 0.979 177.720 176.600 0.236 0.000 1.035 62 K CA -0.115 56.254 56.287 0.137 0.000 0.973 62 K CB 0.756 33.315 32.500 0.098 0.000 0.957 62 K HN 0.653 nan 8.250 nan 0.000 0.474 63 W N 4.510 125.880 121.300 0.115 0.000 2.737 63 W HA 0.142 4.802 4.660 -0.000 0.000 0.262 63 W C -0.596 176.356 176.519 0.722 0.000 1.282 63 W CA 0.035 57.541 57.345 0.268 0.000 1.386 63 W CB 0.043 29.500 29.460 -0.005 0.000 1.099 63 W HN 0.333 nan 8.180 nan 0.000 0.621 64 F N 2.945 122.677 119.950 -0.363 0.000 2.651 64 F HA 0.483 5.010 4.527 -0.000 0.000 0.329 64 F C -2.535 173.102 175.800 -0.272 0.000 1.186 64 F CA -2.359 55.356 58.000 -0.475 0.000 1.046 64 F CB 0.707 38.980 39.000 -1.211 0.000 1.296 64 F HN -0.360 nan 8.300 nan 0.000 0.497 65 P HA 0.435 nan 4.420 nan 0.000 0.271 65 P C -1.148 176.155 177.300 0.005 0.000 1.218 65 P CA -0.396 62.371 63.100 -0.556 0.000 0.780 65 P CB 0.805 32.255 31.700 -0.417 0.000 0.901 66 A N 1.913 124.902 122.820 0.281 0.000 2.363 66 A HA 0.259 4.579 4.320 -0.000 0.000 0.270 66 A C -0.003 177.613 177.584 0.053 0.000 1.121 66 A CA -0.340 51.851 52.037 0.257 0.000 0.800 66 A CB -0.104 18.926 19.000 0.050 0.000 1.052 66 A HN 0.578 nan 8.150 nan 0.000 0.493 67 E N 3.145 123.446 120.200 0.168 0.000 2.216 67 E HA 0.295 4.645 4.350 -0.000 0.000 0.279 67 E C -1.721 174.937 176.600 0.097 0.000 0.997 67 E CA -1.797 54.659 56.400 0.093 0.000 0.817 67 E CB 1.336 31.104 29.700 0.113 0.000 1.096 67 E HN 0.404 nan 8.360 nan 0.000 0.393 68 P HA -0.285 nan 4.420 nan 0.000 0.219 68 P C 0.816 178.163 177.300 0.077 0.000 1.161 68 P CA 1.406 64.519 63.100 0.020 0.000 0.909 68 P CB 0.294 31.996 31.700 0.003 0.000 0.793 69 E N -0.635 119.625 120.200 0.100 0.000 2.110 69 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 69 E C 1.625 178.352 176.600 0.212 0.000 0.988 69 E CA 1.160 57.638 56.400 0.129 0.000 0.804 69 E CB -0.828 28.939 29.700 0.111 0.000 0.745 69 E HN 0.377 nan 8.360 nan 0.000 0.458 70 D N 0.207 120.778 120.400 0.285 0.000 2.149 70 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 70 D C 2.137 178.746 176.300 0.514 0.000 0.972 70 D CA 0.491 54.776 54.000 0.474 0.000 0.835 70 D CB -0.131 40.982 40.800 0.522 0.000 0.966 70 D HN 0.019 nan 8.370 nan 0.000 0.476 71 V N 0.899 121.035 119.914 0.371 0.000 2.358 71 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 71 V C 2.541 178.727 176.094 0.153 0.000 1.047 71 V CA 1.289 63.711 62.300 0.204 0.000 1.035 71 V CB -0.391 31.399 31.823 -0.054 0.000 0.658 71 V HN 0.102 nan 8.190 nan 0.000 0.452 72 R N 0.043 120.615 120.500 0.119 0.000 2.081 72 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 72 R C 2.053 178.406 176.300 0.088 0.000 1.131 72 R CA 1.836 57.984 56.100 0.079 0.000 0.960 72 R CB -0.279 30.059 30.300 0.065 0.000 0.856 72 R HN 0.522 nan 8.270 nan 0.000 0.436 73 D N -0.591 119.905 120.400 0.159 0.000 2.144 73 D HA -0.199 4.441 4.640 -0.000 0.000 0.200 73 D C 1.550 177.854 176.300 0.007 0.000 0.978 73 D CA 1.029 55.152 54.000 0.205 0.000 0.833 73 D CB -0.310 40.766 40.800 0.460 0.000 0.961 73 D HN 0.296 nan 8.370 nan 0.000 0.470 74 Y N 1.603 121.607 120.300 -0.494 0.000 2.200 74 Y HA -0.121 4.429 4.550 -0.000 0.000 0.290 74 Y C 2.183 177.908 175.900 -0.292 0.000 1.137 74 Y CA 1.219 58.790 58.100 -0.881 0.000 1.163 74 Y CB -0.399 37.674 38.460 -0.645 0.000 0.988 74 Y HN -0.117 nan 8.280 nan 0.000 0.518 75 L N -0.413 120.708 121.223 -0.170 0.000 2.131 75 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 75 L C 2.350 179.096 176.870 -0.206 0.000 1.092 75 L CA 1.062 55.769 54.840 -0.220 0.000 0.759 75 L CB -0.555 41.458 42.059 -0.078 0.000 0.903 75 L HN 0.310 nan 8.230 nan 0.000 0.435 76 L N -1.420 119.743 121.223 -0.100 0.000 2.217 76 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 76 L C 2.596 179.442 176.870 -0.041 0.000 1.107 76 L CA 0.841 55.653 54.840 -0.048 0.000 0.783 76 L CB -0.491 41.585 42.059 0.029 0.000 0.919 76 L HN 0.272 nan 8.230 nan 0.000 0.442 77 Y N 0.652 120.842 120.300 -0.183 0.000 2.220 77 Y HA -0.170 4.380 4.550 -0.000 0.000 0.291 77 Y C 2.188 177.943 175.900 -0.241 0.000 1.129 77 Y CA 1.234 59.239 58.100 -0.158 0.000 1.161 77 Y CB -0.371 37.994 38.460 -0.158 0.000 0.997 77 Y HN -0.028 nan 8.280 nan 0.000 0.522 78 L N 0.490 121.220 121.223 -0.822 0.000 2.079 78 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 78 L C 2.748 179.316 176.870 -0.502 0.000 1.081 78 L CA 1.992 56.321 54.840 -0.851 0.000 0.752 78 L CB -0.727 40.862 42.059 -0.783 0.000 0.896 78 L HN 0.379 nan 8.230 nan 0.000 0.433 79 Q N 0.197 119.797 119.800 -0.333 0.000 2.020 79 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 79 Q C 2.323 178.223 176.000 -0.166 0.000 0.982 79 Q CA 1.869 57.549 55.803 -0.206 0.000 0.838 79 Q CB -0.095 28.562 28.738 -0.136 0.000 0.899 79 Q HN 0.496 nan 8.270 nan 0.000 0.423 80 A N 1.118 123.859 122.820 -0.132 0.000 1.978 80 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 80 A C 2.076 179.608 177.584 -0.086 0.000 1.170 80 A CA 1.613 53.610 52.037 -0.066 0.000 0.636 80 A CB -0.639 18.368 19.000 0.012 0.000 0.810 80 A HN 0.430 nan 8.150 nan 0.000 0.448 81 R N -1.109 119.280 120.500 -0.185 0.000 2.148 81 R HA 0.031 4.371 4.340 -0.000 0.000 0.227 81 R C 1.278 177.490 176.300 -0.147 0.000 1.103 81 R CA 1.178 57.167 56.100 -0.186 0.000 0.983 81 R CB -0.229 29.842 30.300 -0.382 0.000 0.874 81 R HN 0.791 nan 8.270 nan 0.000 0.451 82 G N -0.202 108.503 108.800 -0.159 0.000 2.154 82 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.186 82 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.186 82 G C -0.093 174.730 174.900 -0.129 0.000 1.000 82 G CA -0.130 44.900 45.100 -0.117 0.000 0.664 82 G HN 0.156 nan 8.290 nan 0.000 0.513 83 L N 0.932 122.045 121.223 -0.183 0.000 2.461 83 L HA 0.526 4.866 4.340 -0.000 0.000 0.272 83 L C 1.408 178.194 176.870 -0.140 0.000 1.197 83 L CA 0.065 54.799 54.840 -0.177 0.000 0.836 83 L CB 0.663 42.561 42.059 -0.267 0.000 1.105 83 L HN 0.386 nan 8.230 nan 0.000 0.477 84 A N 2.689 125.447 122.820 -0.103 0.000 2.386 84 A HA 0.245 4.565 4.320 -0.000 0.000 0.248 84 A C 1.246 178.781 177.584 -0.081 0.000 1.082 84 A CA -0.520 51.472 52.037 -0.076 0.000 0.789 84 A CB 0.625 19.596 19.000 -0.048 0.000 1.025 84 A HN 0.611 nan 8.150 nan 0.000 0.490 85 V N 2.066 121.940 119.914 -0.066 0.000 2.324 85 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 85 V C 2.499 178.564 176.094 -0.049 0.000 1.060 85 V CA 2.377 64.640 62.300 -0.062 0.000 1.042 85 V CB -0.725 31.070 31.823 -0.047 0.000 0.650 85 V HN 0.887 nan 8.190 nan 0.000 0.450 86 K N -0.232 120.148 120.400 -0.034 0.000 2.097 86 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 86 K C 2.223 178.819 176.600 -0.006 0.000 1.049 86 K CA 1.837 58.113 56.287 -0.018 0.000 0.933 86 K CB -0.763 31.731 32.500 -0.010 0.000 0.717 86 K HN 0.532 nan 8.250 nan 0.000 0.442 87 T N 2.034 116.577 114.554 -0.017 0.000 2.746 87 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 87 T C 2.060 176.761 174.700 0.002 0.000 1.039 87 T CA 1.092 63.197 62.100 0.008 0.000 1.142 87 T CB -0.162 68.679 68.868 -0.045 0.000 0.866 87 T HN 0.145 nan 8.240 nan 0.000 0.444 88 I N 0.794 121.306 120.570 -0.096 0.000 2.226 88 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 88 I C 2.774 178.880 176.117 -0.020 0.000 1.100 88 I CA 1.306 62.528 61.300 -0.130 0.000 1.374 88 I CB -0.394 37.509 38.000 -0.161 0.000 1.057 88 I HN 0.245 nan 8.210 nan 0.000 0.413 89 Q N 0.059 119.852 119.800 -0.011 0.000 2.170 89 Q HA -0.233 4.107 4.340 -0.000 0.000 0.203 89 Q C 2.316 178.334 176.000 0.029 0.000 0.976 89 Q CA 1.227 57.031 55.803 0.002 0.000 0.858 89 Q CB -0.057 28.674 28.738 -0.011 0.000 0.907 89 Q HN 0.397 nan 8.270 nan 0.000 0.433 90 Q N -0.266 119.570 119.800 0.060 0.000 2.119 90 Q HA -0.173 4.167 4.340 -0.000 0.000 0.201 90 Q C 1.751 177.801 176.000 0.083 0.000 0.972 90 Q CA 1.440 57.281 55.803 0.063 0.000 0.847 90 Q CB 0.020 28.806 28.738 0.079 0.000 0.903 90 Q HN 0.641 nan 8.270 nan 0.000 0.433 91 H N -0.527 118.546 119.070 0.005 0.000 2.357 91 H HA -0.122 4.434 4.556 -0.000 0.000 0.301 91 H C 2.121 177.458 175.328 0.016 0.000 1.082 91 H CA 1.110 57.191 56.048 0.054 0.000 1.342 91 H CB 0.252 30.096 29.762 0.137 0.000 1.389 91 H HN 0.134 nan 8.280 nan 0.000 0.511 92 L N 0.801 122.095 121.223 0.118 0.000 2.056 92 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 92 L C 2.572 179.424 176.870 -0.030 0.000 1.078 92 L CA 1.837 56.683 54.840 0.011 0.000 0.749 92 L CB -0.917 41.139 42.059 -0.005 0.000 0.901 92 L HN 0.185 nan 8.230 nan 0.000 0.433 93 G N -1.371 107.417 108.800 -0.021 0.000 2.442 93 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 93 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 93 G C 1.427 176.284 174.900 -0.072 0.000 1.141 93 G CA 0.545 45.619 45.100 -0.044 0.000 0.763 93 G HN 0.438 nan 8.290 nan 0.000 0.554 94 Q N -0.443 119.311 119.800 -0.077 0.000 2.172 94 Q HA 0.052 4.392 4.340 -0.000 0.000 0.200 94 Q C 2.640 178.589 176.000 -0.085 0.000 0.964 94 Q CA 0.537 56.272 55.803 -0.114 0.000 0.855 94 Q CB -0.313 28.350 28.738 -0.126 0.000 0.918 94 Q HN 0.368 nan 8.270 nan 0.000 0.444 95 L N 0.878 122.059 121.223 -0.071 0.000 2.109 95 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 95 L C 1.734 178.646 176.870 0.069 0.000 1.086 95 L CA 1.427 56.242 54.840 -0.043 0.000 0.760 95 L CB -1.034 40.894 42.059 -0.219 0.000 0.910 95 L HN 0.247 nan 8.230 nan 0.000 0.437 96 N N -1.151 117.536 118.700 -0.023 0.000 2.084 96 N HA -0.225 4.515 4.740 -0.000 0.000 0.190 96 N C 1.906 177.427 175.510 0.018 0.000 1.030 96 N CA 1.233 54.275 53.050 -0.014 0.000 0.849 96 N CB -0.154 38.306 38.487 -0.046 0.000 1.012 96 N HN 0.282 nan 8.380 nan 0.000 0.423 97 M N 0.805 120.380 119.600 -0.041 0.000 2.086 97 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 97 M C 2.128 178.393 176.300 -0.058 0.000 1.067 97 M CA 1.410 56.658 55.300 -0.087 0.000 1.116 97 M CB -0.191 32.278 32.600 -0.220 0.000 1.348 97 M HN 0.205 nan 8.290 nan 0.000 0.407 98 L N 0.301 121.494 121.223 -0.049 0.000 2.043 98 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 98 L C 1.994 178.869 176.870 0.009 0.000 1.075 98 L CA 2.205 57.023 54.840 -0.037 0.000 0.752 98 L CB -0.982 41.051 42.059 -0.044 0.000 0.891 98 L HN 0.380 nan 8.230 nan 0.000 0.432 99 H N -1.257 117.847 119.070 0.058 0.000 2.363 99 H HA -0.061 4.495 4.556 -0.000 0.000 0.301 99 H C 2.383 177.722 175.328 0.017 0.000 1.074 99 H CA 1.787 57.859 56.048 0.041 0.000 1.354 99 H CB -0.063 29.675 29.762 -0.040 0.000 1.397 99 H HN 0.277 nan 8.280 nan 0.000 0.516 100 R N 0.553 121.122 120.500 0.115 0.000 2.081 100 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 100 R C 1.839 178.177 176.300 0.065 0.000 1.131 100 R CA 1.247 57.387 56.100 0.067 0.000 0.960 100 R CB 0.122 30.447 30.300 0.041 0.000 0.856 100 R HN 0.038 nan 8.270 nan 0.000 0.436 101 R N -0.200 120.338 120.500 0.063 0.000 2.189 101 R HA 0.096 4.436 4.340 -0.000 0.000 0.218 101 R C 1.983 178.337 176.300 0.090 0.000 1.074 101 R CA 1.212 57.361 56.100 0.082 0.000 0.991 101 R CB -0.031 30.321 30.300 0.086 0.000 0.883 101 R HN 0.148 nan 8.270 nan 0.000 0.457 102 S N -1.312 114.442 115.700 0.091 0.000 2.496 102 S HA 0.145 4.615 4.470 -0.000 0.000 0.224 102 S C 1.176 175.823 174.600 0.078 0.000 0.996 102 S CA 0.815 59.083 58.200 0.113 0.000 0.927 102 S CB 0.464 63.786 63.200 0.202 0.000 0.774 102 S HN 0.586 nan 8.310 nan 0.000 0.524 103 G N 0.797 109.634 108.800 0.062 0.000 2.141 103 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.231 103 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.231 103 G C -0.080 174.834 174.900 0.024 0.000 0.984 103 G CA -0.094 45.031 45.100 0.041 0.000 0.660 103 G HN 0.405 nan 8.290 nan 0.000 0.525 104 L N 0.336 121.577 121.223 0.030 0.000 2.358 104 L HA 0.601 4.941 4.340 -0.000 0.000 0.268 104 L C -1.899 174.991 176.870 0.033 0.000 1.032 104 L CA -2.608 52.241 54.840 0.015 0.000 0.805 104 L CB 1.127 43.180 42.059 -0.010 0.000 1.253 104 L HN -0.157 nan 8.230 nan 0.000 0.452 105 P HA 0.137 nan 4.420 nan 0.000 0.268 105 P C -1.156 176.089 177.300 -0.092 0.000 1.204 105 P CA -0.208 62.868 63.100 -0.041 0.000 0.768 105 P CB 0.397 32.060 31.700 -0.061 0.000 0.842 106 R N 5.190 125.640 120.500 -0.084 0.000 2.347 106 R HA 0.143 4.483 4.340 -0.000 0.000 0.304 106 R C -1.374 174.811 176.300 -0.192 0.000 1.072 106 R CA -1.221 54.801 56.100 -0.130 0.000 0.980 106 R CB -0.271 29.991 30.300 -0.064 0.000 0.986 106 R HN 0.407 nan 8.270 nan 0.000 0.448 107 P HA -0.264 nan 4.420 nan 0.000 0.220 107 P C 0.779 177.994 177.300 -0.141 0.000 1.155 107 P CA 1.532 64.481 63.100 -0.252 0.000 0.880 107 P CB 0.234 31.750 31.700 -0.306 0.000 0.790 108 S N -1.126 114.506 115.700 -0.114 0.000 2.442 108 S HA -0.126 4.344 4.470 -0.000 0.000 0.236 108 S C 1.195 175.760 174.600 -0.058 0.000 1.007 108 S CA 1.148 59.304 58.200 -0.073 0.000 0.965 108 S CB -0.822 62.342 63.200 -0.059 0.000 0.773 108 S HN 0.245 nan 8.310 nan 0.000 0.504 109 D N 1.431 121.793 120.400 -0.063 0.000 2.349 109 D HA 0.061 4.701 4.640 -0.000 0.000 0.224 109 D C 0.835 177.110 176.300 -0.042 0.000 1.029 109 D CA 0.138 54.110 54.000 -0.047 0.000 0.879 109 D CB 0.020 40.794 40.800 -0.044 0.000 0.906 109 D HN 0.438 nan 8.370 nan 0.000 0.528 110 S N -0.117 115.554 115.700 -0.048 0.000 2.646 110 S HA 0.166 4.636 4.470 -0.000 0.000 0.276 110 S C 1.045 175.631 174.600 -0.025 0.000 1.222 110 S CA -0.731 57.448 58.200 -0.035 0.000 1.014 110 S CB 2.194 65.371 63.200 -0.038 0.000 0.991 110 S HN -0.176 nan 8.310 nan 0.000 0.533 111 N N 1.715 120.406 118.700 -0.016 0.000 2.120 111 N HA -0.083 4.657 4.740 -0.000 0.000 0.188 111 N C 1.854 177.360 175.510 -0.007 0.000 1.024 111 N CA 1.846 54.890 53.050 -0.010 0.000 0.852 111 N CB -0.845 37.639 38.487 -0.006 0.000 1.003 111 N HN 0.799 nan 8.380 nan 0.000 0.424 112 A N -0.073 122.745 122.820 -0.002 0.000 1.877 112 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 112 A C 2.441 180.026 177.584 0.002 0.000 1.186 112 A CA 1.764 53.805 52.037 0.007 0.000 0.620 112 A CB -0.907 18.104 19.000 0.019 0.000 0.822 112 A HN 0.163 nan 8.150 nan 0.000 0.443 113 V N -0.355 119.554 119.914 -0.008 0.000 2.358 113 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 113 V C 2.821 178.903 176.094 -0.020 0.000 1.047 113 V CA 2.192 64.483 62.300 -0.016 0.000 1.035 113 V CB -0.739 31.063 31.823 -0.035 0.000 0.658 113 V HN 0.694 nan 8.190 nan 0.000 0.452 114 S N -0.144 115.543 115.700 -0.021 0.000 2.370 114 S HA -0.180 4.290 4.470 -0.000 0.000 0.226 114 S C 1.958 176.548 174.600 -0.016 0.000 1.033 114 S CA 1.796 59.984 58.200 -0.021 0.000 1.011 114 S CB -0.333 62.855 63.200 -0.020 0.000 0.852 114 S HN 0.520 nan 8.310 nan 0.000 0.457 115 L N 0.584 121.801 121.223 -0.011 0.000 2.109 115 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 115 L C 2.573 179.438 176.870 -0.009 0.000 1.086 115 L CA 0.835 55.670 54.840 -0.008 0.000 0.760 115 L CB -0.475 41.582 42.059 -0.003 0.000 0.910 115 L HN 0.267 nan 8.230 nan 0.000 0.437 116 V N -0.396 119.513 119.914 -0.008 0.000 2.667 116 V HA -0.216 3.904 4.120 -0.000 0.000 0.252 116 V C 2.448 178.529 176.094 -0.022 0.000 1.065 116 V CA 1.172 63.465 62.300 -0.010 0.000 1.083 116 V CB 0.027 31.848 31.823 -0.003 0.000 0.692 116 V HN 0.307 nan 8.190 nan 0.000 0.468 117 M N -0.693 118.892 119.600 -0.024 0.000 2.099 117 M HA -0.085 4.395 4.480 -0.000 0.000 0.262 117 M C 2.237 178.520 176.300 -0.028 0.000 1.067 117 M CA 1.642 56.924 55.300 -0.031 0.000 1.124 117 M CB -1.334 31.248 32.600 -0.030 0.000 1.353 117 M HN 0.262 nan 8.290 nan 0.000 0.410 118 R N -0.493 119.993 120.500 -0.023 0.000 2.083 118 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 118 R C 2.385 178.672 176.300 -0.020 0.000 1.137 118 R CA 1.734 57.821 56.100 -0.020 0.000 0.951 118 R CB -0.403 29.887 30.300 -0.016 0.000 0.851 118 R HN 0.344 nan 8.270 nan 0.000 0.434 119 R N 0.977 121.466 120.500 -0.019 0.000 2.080 119 R HA -0.156 4.184 4.340 -0.000 0.000 0.236 119 R C 2.182 178.467 176.300 -0.024 0.000 1.137 119 R CA 1.733 57.822 56.100 -0.018 0.000 0.943 119 R CB -0.353 29.940 30.300 -0.013 0.000 0.846 119 R HN 0.185 nan 8.270 nan 0.000 0.431 120 I N 0.528 121.079 120.570 -0.031 0.000 2.179 120 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 120 I C 2.745 178.837 176.117 -0.042 0.000 1.088 120 I CA 1.497 62.771 61.300 -0.043 0.000 1.357 120 I CB -0.296 37.669 38.000 -0.058 0.000 1.051 120 I HN 0.238 nan 8.210 nan 0.000 0.409 121 R N 0.678 121.155 120.500 -0.038 0.000 2.097 121 R HA -0.261 4.079 4.340 -0.000 0.000 0.236 121 R C 2.389 178.672 176.300 -0.030 0.000 1.135 121 R CA 1.978 58.057 56.100 -0.034 0.000 0.934 121 R CB -0.430 29.851 30.300 -0.030 0.000 0.846 121 R HN 0.263 nan 8.270 nan 0.000 0.431 122 K N 0.874 121.259 120.400 -0.025 0.000 2.103 122 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 122 K C 1.851 178.438 176.600 -0.022 0.000 1.048 122 K CA 1.721 57.995 56.287 -0.022 0.000 0.930 122 K CB 0.083 32.572 32.500 -0.018 0.000 0.716 122 K HN 0.239 nan 8.250 nan 0.000 0.444 123 E N -0.001 120.185 120.200 -0.024 0.000 2.047 123 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 123 E C 1.849 178.433 176.600 -0.027 0.000 0.987 123 E CA 1.156 57.542 56.400 -0.023 0.000 0.799 123 E CB -0.023 29.662 29.700 -0.024 0.000 0.752 123 E HN 0.313 nan 8.360 nan 0.000 0.449 124 N N 0.283 118.963 118.700 -0.033 0.000 2.188 124 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 124 N C 1.826 177.319 175.510 -0.029 0.000 1.018 124 N CA 0.675 53.704 53.050 -0.035 0.000 0.858 124 N CB -0.296 38.164 38.487 -0.044 0.000 0.989 124 N HN -0.035 nan 8.380 nan 0.000 0.426 125 V N 1.284 121.182 119.914 -0.027 0.000 2.295 125 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 125 V C 1.372 177.454 176.094 -0.020 0.000 1.049 125 V CA 1.724 64.010 62.300 -0.023 0.000 1.024 125 V CB -0.453 31.357 31.823 -0.022 0.000 0.648 125 V HN 0.221 nan 8.190 nan 0.000 0.447 126 D N 0.207 120.595 120.400 -0.019 0.000 2.224 126 D HA -0.025 4.615 4.640 -0.000 0.000 0.205 126 D C 2.084 178.375 176.300 -0.016 0.000 0.965 126 D CA 1.304 55.295 54.000 -0.016 0.000 0.852 126 D CB -0.211 40.580 40.800 -0.015 0.000 0.947 126 D HN 0.446 nan 8.370 nan 0.000 0.494 127 A N -0.291 122.518 122.820 -0.018 0.000 2.066 127 A HA 0.327 4.647 4.320 -0.000 0.000 0.218 127 A C 1.811 179.384 177.584 -0.017 0.000 1.157 127 A CA 1.428 53.455 52.037 -0.018 0.000 0.670 127 A CB -0.134 18.853 19.000 -0.022 0.000 0.804 127 A HN 0.281 nan 8.150 nan 0.000 0.453 128 G N -0.900 107.890 108.800 -0.018 0.000 2.143 128 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.175 128 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.175 128 G C -0.105 174.786 174.900 -0.016 0.000 1.004 128 G CA 0.199 45.290 45.100 -0.016 0.000 0.671 128 G HN 0.675 nan 8.290 nan 0.000 0.512 129 E N 0.927 121.115 120.200 -0.020 0.000 2.417 129 E HA 0.308 4.658 4.350 -0.000 0.000 0.261 129 E C 0.133 176.723 176.600 -0.016 0.000 1.000 129 E CA -0.091 56.297 56.400 -0.021 0.000 0.919 129 E CB 0.315 29.998 29.700 -0.029 0.000 0.955 129 E HN 0.205 nan 8.360 nan 0.000 0.455 130 R N 2.361 122.856 120.500 -0.009 0.000 2.562 130 R HA 0.388 4.728 4.340 -0.000 0.000 0.298 130 R C -0.773 175.531 176.300 0.006 0.000 0.961 130 R CA -0.784 55.314 56.100 -0.003 0.000 0.881 130 R CB 1.889 32.190 30.300 0.000 0.000 1.159 130 R HN 0.550 nan 8.270 nan 0.000 0.450 131 A N 3.513 126.336 122.820 0.005 0.000 2.454 131 A HA 0.235 4.555 4.320 -0.000 0.000 0.260 131 A C 0.026 177.633 177.584 0.038 0.000 1.106 131 A CA 0.083 52.131 52.037 0.018 0.000 0.780 131 A CB 0.207 19.209 19.000 0.003 0.000 1.044 131 A HN 0.572 nan 8.150 nan 0.000 0.498 132 K N 0.972 121.423 120.400 0.085 0.000 2.106 132 K HA 0.556 4.876 4.320 -0.000 0.000 0.246 132 K C -0.129 176.518 176.600 0.078 0.000 0.987 132 K CA -0.518 55.847 56.287 0.130 0.000 0.904 132 K CB 1.222 33.879 32.500 0.262 0.000 1.071 132 K HN 0.911 nan 8.250 nan 0.000 0.453 133 Q N -0.448 119.246 119.800 -0.176 0.000 2.534 133 Q HA 0.593 4.933 4.340 -0.000 0.000 0.290 133 Q C -1.365 173.918 176.000 -1.195 0.000 0.991 133 Q CA -1.276 54.221 55.803 -0.509 0.000 0.783 133 Q CB 1.393 30.070 28.738 -0.102 0.000 1.470 133 Q HN 0.586 nan 8.270 nan 0.000 0.406 134 A N 1.299 123.421 122.820 -1.164 0.000 2.587 134 A HA 0.167 4.487 4.320 -0.000 0.000 0.235 134 A C -0.135 177.202 177.584 -0.412 0.000 1.044 134 A CA -0.249 51.276 52.037 -0.853 0.000 0.754 134 A CB -0.120 18.681 19.000 -0.331 0.000 0.968 134 A HN 0.619 nan 8.150 nan 0.000 0.509 135 L N 2.808 123.923 121.223 -0.180 0.000 2.462 135 L HA 0.407 4.747 4.340 -0.000 0.000 0.272 135 L C 0.904 177.877 176.870 0.171 0.000 1.166 135 L CA 0.720 55.561 54.840 0.001 0.000 0.880 135 L CB 0.256 42.308 42.059 -0.011 0.000 1.142 135 L HN 0.863 nan 8.230 nan 0.000 0.473 136 A N 5.450 128.352 122.820 0.136 0.000 2.520 136 A HA 0.126 4.446 4.320 -0.000 0.000 0.245 136 A C -0.481 177.318 177.584 0.360 0.000 1.072 136 A CA 0.017 52.150 52.037 0.161 0.000 0.761 136 A CB -0.520 18.532 19.000 0.088 0.000 1.004 136 A HN 0.664 nan 8.150 nan 0.000 0.499 137 F N 2.880 122.840 119.950 0.016 0.000 2.311 137 F HA 0.397 4.924 4.527 -0.000 0.000 0.371 137 F C 0.266 176.044 175.800 -0.037 0.000 1.083 137 F CA -0.308 57.566 58.000 -0.209 0.000 1.113 137 F CB 0.566 39.256 39.000 -0.517 0.000 1.349 137 F HN 0.760 nan 8.300 nan 0.000 0.470 138 E N 2.417 122.456 120.200 -0.268 0.000 2.284 138 E HA 0.299 4.649 4.350 -0.000 0.000 0.255 138 E C 0.807 177.148 176.600 -0.432 0.000 1.052 138 E CA -0.848 55.471 56.400 -0.136 0.000 0.904 138 E CB 0.900 30.595 29.700 -0.008 0.000 1.217 138 E HN 0.467 nan 8.360 nan 0.000 0.438 139 R N 0.492 120.836 120.500 -0.260 0.000 2.103 139 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 139 R C 2.094 178.265 176.300 -0.216 0.000 1.142 139 R CA 2.805 58.731 56.100 -0.291 0.000 0.960 139 R CB -1.137 29.151 30.300 -0.020 0.000 0.858 139 R HN 0.764 nan 8.270 nan 0.000 0.439 140 T N -1.891 112.575 114.554 -0.148 0.000 2.833 140 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 140 T C 1.363 175.973 174.700 -0.149 0.000 1.054 140 T CA 1.439 63.475 62.100 -0.108 0.000 1.135 140 T CB -0.349 68.497 68.868 -0.038 0.000 0.869 140 T HN 0.237 nan 8.240 nan 0.000 0.466 141 D N 0.487 120.727 120.400 -0.267 0.000 2.097 141 D HA -0.014 4.626 4.640 -0.000 0.000 0.197 141 D C 1.710 177.725 176.300 -0.476 0.000 0.984 141 D CA 0.824 54.605 54.000 -0.365 0.000 0.826 141 D CB -0.436 39.928 40.800 -0.726 0.000 0.973 141 D HN 0.392 nan 8.370 nan 0.000 0.460 142 F N 2.513 121.959 119.950 -0.840 0.000 2.134 142 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 142 F C 1.752 177.409 175.800 -0.240 0.000 1.097 142 F CA 1.270 58.976 58.000 -0.489 0.000 1.264 142 F CB -0.245 38.398 39.000 -0.596 0.000 1.001 142 F HN -0.226 nan 8.300 nan 0.000 0.479 143 D N -0.050 120.134 120.400 -0.361 0.000 2.097 143 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 143 D C 2.267 178.426 176.300 -0.235 0.000 0.989 143 D CA 1.457 55.256 54.000 -0.334 0.000 0.827 143 D CB -0.590 40.095 40.800 -0.192 0.000 0.966 143 D HN 0.452 nan 8.370 nan 0.000 0.456 144 Q N 0.343 120.051 119.800 -0.153 0.000 2.061 144 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 144 Q C 2.195 178.159 176.000 -0.060 0.000 0.984 144 Q CA 1.233 56.987 55.803 -0.080 0.000 0.846 144 Q CB 0.078 28.803 28.738 -0.022 0.000 0.902 144 Q HN 0.084 nan 8.270 nan 0.000 0.421 145 V N 0.819 120.713 119.914 -0.033 0.000 2.343 145 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 145 V C 2.398 178.464 176.094 -0.047 0.000 1.051 145 V CA 2.029 64.348 62.300 0.031 0.000 1.036 145 V CB -0.594 31.327 31.823 0.164 0.000 0.654 145 V HN 0.348 nan 8.190 nan 0.000 0.451 146 R N -0.245 120.148 120.500 -0.179 0.000 2.073 146 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 146 R C 2.697 178.920 176.300 -0.128 0.000 1.134 146 R CA 1.747 57.722 56.100 -0.208 0.000 0.952 146 R CB -0.631 29.421 30.300 -0.413 0.000 0.850 146 R HN 0.493 nan 8.270 nan 0.000 0.433 147 S N 0.654 116.277 115.700 -0.129 0.000 2.399 147 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 147 S C 1.856 176.424 174.600 -0.053 0.000 1.022 147 S CA 0.973 59.122 58.200 -0.086 0.000 0.983 147 S CB -0.026 63.123 63.200 -0.085 0.000 0.803 147 S HN 0.230 nan 8.310 nan 0.000 0.480 148 L N -0.424 120.774 121.223 -0.042 0.000 2.418 148 L HA 0.222 4.562 4.340 -0.000 0.000 0.218 148 L C 1.935 178.798 176.870 -0.011 0.000 1.125 148 L CA 0.503 55.328 54.840 -0.023 0.000 0.835 148 L CB -0.087 41.963 42.059 -0.014 0.000 0.953 148 L HN 0.339 nan 8.230 nan 0.000 0.454 149 M N -1.011 118.583 119.600 -0.010 0.000 2.292 149 M HA 0.035 4.515 4.480 -0.000 0.000 0.286 149 M C 1.766 178.069 176.300 0.005 0.000 1.002 149 M CA 0.377 55.680 55.300 0.005 0.000 1.029 149 M CB 0.311 32.922 32.600 0.019 0.000 1.537 149 M HN 0.167 nan 8.290 nan 0.000 0.543 150 E N -0.857 119.337 120.200 -0.011 0.000 2.268 150 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 150 E C 0.842 177.446 176.600 0.006 0.000 0.995 150 E CA 1.087 57.483 56.400 -0.006 0.000 0.836 150 E CB -0.421 29.264 29.700 -0.026 0.000 0.763 150 E HN 0.455 nan 8.360 nan 0.000 0.491 151 N N 1.014 119.716 118.700 0.004 0.000 2.463 151 N HA -0.047 4.693 4.740 -0.000 0.000 0.181 151 N C 0.358 175.878 175.510 0.017 0.000 1.078 151 N CA 0.341 53.396 53.050 0.008 0.000 0.902 151 N CB 0.346 38.835 38.487 0.003 0.000 0.970 151 N HN 0.046 nan 8.380 nan 0.000 0.451 152 S N 1.040 116.754 115.700 0.022 0.000 2.531 152 S HA 0.056 4.526 4.470 -0.000 0.000 0.279 152 S C 0.442 175.066 174.600 0.041 0.000 1.305 152 S CA -0.353 57.866 58.200 0.030 0.000 1.058 152 S CB 0.763 63.983 63.200 0.033 0.000 0.899 152 S HN 0.088 nan 8.310 nan 0.000 0.493 153 D N 3.535 123.960 120.400 0.042 0.000 2.395 153 D HA 0.098 4.738 4.640 -0.000 0.000 0.213 153 D C 0.140 176.476 176.300 0.062 0.000 1.110 153 D CA -0.007 54.023 54.000 0.049 0.000 0.835 153 D CB 0.341 41.163 40.800 0.037 0.000 0.965 153 D HN 0.487 nan 8.370 nan 0.000 0.505 154 R N 0.495 121.032 120.500 0.062 0.000 2.491 154 R HA 0.096 4.436 4.340 -0.000 0.000 0.283 154 R C 1.217 177.582 176.300 0.108 0.000 1.072 154 R CA -0.344 55.799 56.100 0.072 0.000 1.048 154 R CB 1.324 31.659 30.300 0.057 0.000 0.983 154 R HN 0.039 nan 8.270 nan 0.000 0.450 155 C N 2.478 121.858 119.300 0.133 0.000 2.398 155 C HA -0.162 4.298 4.460 -0.000 0.000 0.276 155 C C 2.565 177.686 174.990 0.219 0.000 1.222 155 C CA 1.126 60.279 59.018 0.224 0.000 1.746 155 C CB -0.497 27.373 27.740 0.218 0.000 2.039 155 C HN 0.745 nan 8.230 nan 0.000 0.470 156 Q N 0.155 120.027 119.800 0.121 0.000 2.045 156 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 156 Q C 1.840 177.847 176.000 0.012 0.000 0.991 156 Q CA 2.159 57.988 55.803 0.045 0.000 0.851 156 Q CB -0.563 28.195 28.738 0.032 0.000 0.911 156 Q HN 0.712 nan 8.270 nan 0.000 0.418 157 D N 0.120 120.545 120.400 0.042 0.000 2.144 157 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 157 D C 2.014 178.345 176.300 0.050 0.000 0.978 157 D CA 0.758 54.780 54.000 0.037 0.000 0.833 157 D CB -0.193 40.634 40.800 0.044 0.000 0.961 157 D HN 0.286 nan 8.370 nan 0.000 0.470 158 I N 0.673 121.303 120.570 0.100 0.000 2.252 158 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 158 I C 2.692 178.871 176.117 0.102 0.000 1.102 158 I CA 0.756 62.150 61.300 0.156 0.000 1.385 158 I CB -0.171 37.984 38.000 0.260 0.000 1.064 158 I HN -0.100 nan 8.210 nan 0.000 0.414 159 R N 1.230 121.685 120.500 -0.074 0.000 2.070 159 R HA -0.192 4.148 4.340 -0.000 0.000 0.233 159 R C 2.156 178.298 176.300 -0.263 0.000 1.137 159 R CA 2.045 57.775 56.100 -0.616 0.000 0.945 159 R CB -0.234 29.414 30.300 -1.086 0.000 0.845 159 R HN 0.327 nan 8.270 nan 0.000 0.430 160 N N 0.745 119.345 118.700 -0.166 0.000 2.104 160 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 160 N C 1.643 177.145 175.510 -0.013 0.000 1.024 160 N CA 1.021 54.014 53.050 -0.095 0.000 0.853 160 N CB -0.343 38.100 38.487 -0.073 0.000 1.008 160 N HN 0.143 nan 8.380 nan 0.000 0.424 161 L N 0.825 122.060 121.223 0.020 0.000 2.056 161 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 161 L C 2.221 179.159 176.870 0.114 0.000 1.078 161 L CA 1.189 56.074 54.840 0.076 0.000 0.749 161 L CB -1.133 40.977 42.059 0.085 0.000 0.901 161 L HN 0.124 nan 8.230 nan 0.000 0.433 162 A N -1.273 121.623 122.820 0.128 0.000 1.898 162 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 162 A C 2.263 179.982 177.584 0.226 0.000 1.181 162 A CA 1.547 53.709 52.037 0.209 0.000 0.620 162 A CB -0.941 18.208 19.000 0.248 0.000 0.819 162 A HN 0.411 nan 8.150 nan 0.000 0.442 163 F N 0.802 120.709 119.950 -0.073 0.000 2.102 163 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 163 F C 1.816 177.389 175.800 -0.378 0.000 1.105 163 F CA 1.801 59.524 58.000 -0.461 0.000 1.239 163 F CB -0.410 38.087 39.000 -0.838 0.000 0.991 163 F HN 0.134 nan 8.300 nan 0.000 0.474 164 L N 0.102 120.971 121.223 -0.589 0.000 2.083 164 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 164 L C 2.845 179.419 176.870 -0.493 0.000 1.083 164 L CA 1.237 55.626 54.840 -0.751 0.000 0.752 164 L CB -1.615 40.177 42.059 -0.445 0.000 0.899 164 L HN 0.364 nan 8.230 nan 0.000 0.433 165 G N 0.338 109.024 108.800 -0.190 0.000 2.421 165 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 165 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 165 G C 1.608 176.385 174.900 -0.205 0.000 1.171 165 G CA 0.738 45.734 45.100 -0.173 0.000 0.775 165 G HN 0.258 nan 8.290 nan 0.000 0.543 166 I N 1.238 121.717 120.570 -0.151 0.000 2.202 166 I HA -0.143 4.027 4.170 -0.000 0.000 0.242 166 I C 3.324 179.307 176.117 -0.224 0.000 1.091 166 I CA 0.928 62.164 61.300 -0.107 0.000 1.368 166 I CB -0.234 37.790 38.000 0.041 0.000 1.058 166 I HN 0.248 nan 8.210 nan 0.000 0.410 167 A N 0.128 122.695 122.820 -0.422 0.000 1.917 167 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 167 A C 2.294 179.731 177.584 -0.245 0.000 1.182 167 A CA 1.984 53.782 52.037 -0.398 0.000 0.633 167 A CB -1.114 17.502 19.000 -0.640 0.000 0.819 167 A HN 0.558 nan 8.150 nan 0.000 0.448 168 Y N 0.407 120.482 120.300 -0.375 0.000 2.220 168 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 168 Y C 2.223 177.982 175.900 -0.234 0.000 1.129 168 Y CA 1.829 59.754 58.100 -0.292 0.000 1.161 168 Y CB -0.461 37.736 38.460 -0.438 0.000 0.997 168 Y HN 0.491 nan 8.280 nan 0.000 0.522 169 N N -1.261 117.309 118.700 -0.216 0.000 2.188 169 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 169 N C 1.509 176.910 175.510 -0.183 0.000 1.018 169 N CA 1.789 54.735 53.050 -0.173 0.000 0.858 169 N CB -0.079 38.369 38.487 -0.064 0.000 0.989 169 N HN 0.498 nan 8.380 nan 0.000 0.426 170 T N -2.416 112.035 114.554 -0.172 0.000 3.015 170 T HA 0.170 4.520 4.350 -0.000 0.000 0.250 170 T C 1.017 175.606 174.700 -0.185 0.000 1.057 170 T CA 0.061 62.074 62.100 -0.145 0.000 1.066 170 T CB 0.148 68.956 68.868 -0.100 0.000 0.959 170 T HN 0.148 nan 8.240 nan 0.000 0.488 171 L N -0.329 120.758 121.223 -0.227 0.000 4.429 171 L HA -0.134 4.206 4.340 -0.000 0.000 0.422 171 L C 0.223 176.933 176.870 -0.268 0.000 1.149 171 L CA 0.379 55.064 54.840 -0.258 0.000 0.972 171 L CB -2.137 39.753 42.059 -0.283 0.000 2.059 171 L HN 0.440 nan 8.230 nan 0.000 0.870 172 L N -0.036 121.066 121.223 -0.202 0.000 2.456 172 L HA 0.156 4.496 4.340 -0.000 0.000 0.272 172 L C 1.287 178.057 176.870 -0.167 0.000 1.189 172 L CA -0.062 54.680 54.840 -0.163 0.000 0.846 172 L CB 0.344 42.349 42.059 -0.090 0.000 1.111 172 L HN 0.119 nan 8.230 nan 0.000 0.475 173 R N 1.924 122.336 120.500 -0.147 0.000 2.637 173 R HA 0.149 4.489 4.340 -0.000 0.000 0.269 173 R C 1.473 177.768 176.300 -0.009 0.000 1.089 173 R CA -0.346 55.682 56.100 -0.119 0.000 1.177 173 R CB 0.457 30.718 30.300 -0.064 0.000 1.091 173 R HN 0.650 nan 8.270 nan 0.000 0.540 174 I N -0.987 119.613 120.570 0.051 0.000 2.248 174 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 174 I C 1.878 178.040 176.117 0.076 0.000 1.107 174 I CA 1.881 63.251 61.300 0.118 0.000 1.373 174 I CB -0.574 37.517 38.000 0.151 0.000 1.055 174 I HN 0.618 nan 8.210 nan 0.000 0.418 175 A N 1.212 124.070 122.820 0.063 0.000 1.902 175 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 175 A C 2.224 179.845 177.584 0.060 0.000 1.181 175 A CA 1.947 54.020 52.037 0.060 0.000 0.623 175 A CB -0.711 18.338 19.000 0.081 0.000 0.818 175 A HN 0.604 nan 8.150 nan 0.000 0.443 176 E N -0.253 119.977 120.200 0.051 0.000 2.077 176 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 176 E C 1.834 178.484 176.600 0.084 0.000 0.989 176 E CA 1.287 57.716 56.400 0.049 0.000 0.800 176 E CB -0.278 29.425 29.700 0.006 0.000 0.746 176 E HN 0.705 nan 8.360 nan 0.000 0.452 177 I N 0.898 121.524 120.570 0.094 0.000 2.286 177 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 177 I C 2.440 178.681 176.117 0.206 0.000 1.115 177 I CA 0.865 62.261 61.300 0.160 0.000 1.392 177 I CB -0.280 37.814 38.000 0.156 0.000 1.065 177 I HN 0.098 nan 8.210 nan 0.000 0.418 178 A N 0.561 123.449 122.820 0.112 0.000 2.015 178 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 178 A C 2.343 179.964 177.584 0.062 0.000 1.163 178 A CA 1.203 53.273 52.037 0.054 0.000 0.646 178 A CB -0.456 18.519 19.000 -0.040 0.000 0.806 178 A HN 0.320 nan 8.150 nan 0.000 0.448 179 R N -0.713 119.874 120.500 0.145 0.000 2.275 179 R HA 0.203 4.543 4.340 -0.000 0.000 0.199 179 R C -0.213 176.322 176.300 0.392 0.000 0.989 179 R CA -0.104 56.166 56.100 0.282 0.000 1.016 179 R CB -0.193 30.221 30.300 0.191 0.000 0.918 179 R HN 0.470 nan 8.270 nan 0.000 0.473 180 I N 2.357 123.118 120.570 0.319 0.000 2.662 180 I HA -0.085 4.085 4.170 -0.000 0.000 0.285 180 I C 0.504 176.784 176.117 0.271 0.000 1.161 180 I CA 0.726 62.181 61.300 0.258 0.000 1.415 180 I CB 0.290 38.437 38.000 0.245 0.000 1.385 180 I HN 0.005 nan 8.210 nan 0.000 0.552 181 R N 4.185 124.758 120.500 0.122 0.000 2.758 181 R HA 0.367 4.707 4.340 -0.000 0.000 0.265 181 R C 0.947 177.252 176.300 0.009 0.000 1.016 181 R CA -0.889 55.208 56.100 -0.004 0.000 1.040 181 R CB 1.589 31.807 30.300 -0.136 0.000 1.152 181 R HN 0.383 nan 8.270 nan 0.000 0.503 182 V N 2.094 121.993 119.914 -0.026 0.000 2.407 182 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 182 V C 2.207 178.290 176.094 -0.019 0.000 1.055 182 V CA 2.096 64.380 62.300 -0.025 0.000 1.049 182 V CB -0.647 31.147 31.823 -0.048 0.000 0.662 182 V HN 0.781 nan 8.190 nan 0.000 0.455 183 K N -0.090 120.293 120.400 -0.028 0.000 2.360 183 K HA -0.182 4.138 4.320 -0.000 0.000 0.201 183 K C 1.103 177.705 176.600 0.003 0.000 1.046 183 K CA 1.696 57.970 56.287 -0.022 0.000 0.945 183 K CB -0.332 32.147 32.500 -0.035 0.000 0.750 183 K HN 0.349 nan 8.250 nan 0.000 0.464 184 D N 1.097 121.518 120.400 0.034 0.000 2.363 184 D HA 0.083 4.723 4.640 -0.000 0.000 0.220 184 D C 0.342 176.691 176.300 0.082 0.000 0.994 184 D CA 0.561 54.615 54.000 0.091 0.000 0.890 184 D CB 0.055 40.925 40.800 0.117 0.000 0.906 184 D HN 0.318 nan 8.370 nan 0.000 0.530 185 I N 0.826 121.422 120.570 0.043 0.000 2.336 185 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 185 I C 0.548 176.677 176.117 0.020 0.000 0.991 185 I CA -0.401 60.921 61.300 0.037 0.000 1.227 185 I CB 1.533 39.549 38.000 0.026 0.000 1.366 185 I HN -0.194 nan 8.210 nan 0.000 0.466 186 S N 6.043 121.758 115.700 0.024 0.000 2.811 186 S HA 0.714 5.184 4.470 -0.000 0.000 0.311 186 S C -0.642 173.967 174.600 0.016 0.000 1.152 186 S CA -1.010 57.197 58.200 0.011 0.000 0.864 186 S CB 2.237 65.440 63.200 0.005 0.000 1.226 186 S HN 0.630 nan 8.310 nan 0.000 0.541 187 R N 0.560 121.066 120.500 0.010 0.000 2.599 187 R HA 0.580 4.920 4.340 -0.000 0.000 0.295 187 R C -0.395 175.912 176.300 0.012 0.000 0.963 187 R CA -0.350 55.758 56.100 0.013 0.000 0.883 187 R CB 1.756 32.062 30.300 0.009 0.000 1.171 187 R HN 0.978 nan 8.270 nan 0.000 0.450 188 T N -0.788 113.775 114.554 0.015 0.000 2.874 188 T HA 0.121 4.471 4.350 -0.000 0.000 0.281 188 T C 0.813 175.520 174.700 0.012 0.000 0.994 188 T CA -0.729 61.380 62.100 0.014 0.000 1.015 188 T CB 1.058 69.936 68.868 0.017 0.000 1.028 188 T HN 0.519 nan 8.240 nan 0.000 0.523 189 D N 1.323 121.729 120.400 0.010 0.000 2.221 189 D HA -0.082 4.558 4.640 -0.000 0.000 0.204 189 D C 2.028 178.334 176.300 0.011 0.000 0.982 189 D CA 1.438 55.443 54.000 0.009 0.000 0.857 189 D CB -0.360 40.445 40.800 0.008 0.000 0.934 189 D HN 0.864 nan 8.370 nan 0.000 0.475 190 G N -0.316 108.492 108.800 0.013 0.000 2.744 190 G HA2 0.142 4.102 3.960 -0.000 0.000 0.211 190 G HA3 0.142 4.102 3.960 -0.000 0.000 0.211 190 G C 1.240 176.150 174.900 0.017 0.000 1.143 190 G CA 0.619 45.728 45.100 0.015 0.000 0.788 190 G HN 0.412 nan 8.290 nan 0.000 0.534 191 G N -0.587 108.223 108.800 0.017 0.000 2.157 191 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.239 191 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.239 191 G C 0.478 175.393 174.900 0.023 0.000 0.982 191 G CA 0.021 45.132 45.100 0.018 0.000 0.650 191 G HN 0.633 nan 8.290 nan 0.000 0.527 192 R N -0.412 120.103 120.500 0.025 0.000 2.531 192 R HA 0.632 4.972 4.340 -0.000 0.000 0.273 192 R C 0.883 177.201 176.300 0.031 0.000 1.070 192 R CA -0.492 55.627 56.100 0.031 0.000 1.112 192 R CB 0.570 30.889 30.300 0.032 0.000 1.049 192 R HN 0.280 nan 8.270 nan 0.000 0.508 193 M N 2.553 122.175 119.600 0.037 0.000 2.211 193 M HA 0.206 4.686 4.480 -0.000 0.000 0.356 193 M C -0.523 175.800 176.300 0.038 0.000 1.216 193 M CA 0.051 55.374 55.300 0.038 0.000 1.134 193 M CB 0.756 33.384 32.600 0.046 0.000 1.564 193 M HN 0.304 nan 8.290 nan 0.000 0.463 194 L N 5.109 126.355 121.223 0.038 0.000 2.325 194 L HA 0.537 4.877 4.340 -0.000 0.000 0.281 194 L C -1.068 175.836 176.870 0.056 0.000 1.004 194 L CA -0.621 54.245 54.840 0.043 0.000 0.823 194 L CB 1.399 43.483 42.059 0.041 0.000 1.236 194 L HN 0.685 nan 8.230 nan 0.000 0.415 195 I N 4.307 124.910 120.570 0.056 0.000 2.306 195 I HA 0.199 4.369 4.170 -0.000 0.000 0.288 195 I C 0.254 176.418 176.117 0.077 0.000 1.036 195 I CA -0.465 60.876 61.300 0.069 0.000 1.221 195 I CB 0.782 38.816 38.000 0.058 0.000 1.385 195 I HN 0.526 nan 8.210 nan 0.000 0.472 196 H N 7.619 126.698 119.070 0.016 0.000 2.803 196 H HA 0.276 4.832 4.556 -0.000 0.000 0.330 196 H C -0.449 174.890 175.328 0.018 0.000 1.057 196 H CA -0.232 55.823 56.048 0.012 0.000 1.458 196 H CB 1.006 30.772 29.762 0.008 0.000 1.470 196 H HN 0.483 nan 8.280 nan 0.000 0.560 197 I N 5.393 125.625 120.570 -0.563 0.000 2.379 197 I HA 0.008 4.178 4.170 -0.000 0.000 0.290 197 I C 1.584 177.400 176.117 -0.502 0.000 1.063 197 I CA 0.130 61.198 61.300 -0.386 0.000 1.351 197 I CB 1.297 39.147 38.000 -0.249 0.000 1.410 197 I HN 0.774 nan 8.210 nan 0.000 0.505 198 G N 6.199 114.903 108.800 -0.159 0.000 2.426 198 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.214 198 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.214 198 G C 0.867 175.768 174.900 0.002 0.000 1.156 198 G CA 0.024 45.124 45.100 -0.000 0.000 0.802 198 G HN 0.564 nan 8.290 nan 0.000 0.534 199 R N 1.419 121.913 120.500 -0.010 0.000 2.422 199 R HA 0.375 4.715 4.340 -0.000 0.000 0.307 199 R C -0.387 175.902 176.300 -0.020 0.000 1.004 199 R CA -0.326 55.776 56.100 0.003 0.000 0.882 199 R CB 0.827 31.148 30.300 0.034 0.000 1.164 199 R HN 0.163 nan 8.270 nan 0.000 0.489 200 T N 1.008 115.543 114.554 -0.031 0.000 2.860 200 T HA 0.241 4.591 4.350 -0.000 0.000 0.299 200 T C 1.548 176.236 174.700 -0.018 0.000 1.045 200 T CA -0.129 61.947 62.100 -0.039 0.000 1.071 200 T CB 1.635 70.478 68.868 -0.042 0.000 0.985 200 T HN 0.609 nan 8.240 nan 0.000 0.537 201 A N 2.144 124.949 122.820 -0.025 0.000 1.902 201 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 201 A C 1.566 179.150 177.584 0.000 0.000 1.181 201 A CA 1.492 53.523 52.037 -0.011 0.000 0.623 201 A CB -1.108 17.876 19.000 -0.028 0.000 0.818 201 A HN 1.239 nan 8.150 nan 0.000 0.443 202 T N -5.489 109.061 114.554 -0.006 0.000 2.864 202 T HA 0.492 4.842 4.350 -0.000 0.000 0.289 202 T C 0.663 175.362 174.700 -0.002 0.000 1.082 202 T CA -0.102 61.998 62.100 0.001 0.000 1.009 202 T CB 0.822 69.692 68.868 0.002 0.000 1.234 202 T HN 0.192 nan 8.240 nan 0.000 0.526 203 L N 1.105 122.329 121.223 0.001 0.000 2.012 203 L HA 0.194 4.534 4.340 -0.000 0.000 0.210 203 L C 0.730 177.600 176.870 -0.000 0.000 1.073 203 L CA 1.782 56.623 54.840 0.001 0.000 0.748 203 L CB -0.355 41.705 42.059 0.002 0.000 0.891 203 L HN 0.624 nan 8.230 nan 0.000 0.431 204 V N 1.016 120.930 119.914 0.000 0.000 2.304 204 V HA 0.192 4.312 4.120 -0.000 0.000 0.262 204 V C 0.497 176.587 176.094 -0.006 0.000 1.061 204 V CA -0.128 62.172 62.300 -0.000 0.000 0.872 204 V CB 0.163 31.988 31.823 0.003 0.000 1.077 204 V HN 0.331 nan 8.190 nan 0.000 0.480 205 S N 3.428 119.121 115.700 -0.012 0.000 2.494 205 S HA 0.047 4.517 4.470 -0.000 0.000 0.312 205 S C 1.644 176.229 174.600 -0.025 0.000 1.121 205 S CA 0.259 58.444 58.200 -0.025 0.000 1.068 205 S CB 0.537 63.715 63.200 -0.035 0.000 1.141 205 S HN 0.976 nan 8.310 nan 0.000 0.527 206 T N 3.424 117.964 114.554 -0.025 0.000 2.929 206 T HA -0.046 4.304 4.350 -0.000 0.000 0.271 206 T C 1.593 176.270 174.700 -0.038 0.000 1.085 206 T CA 1.321 63.409 62.100 -0.019 0.000 1.125 206 T CB -0.290 68.576 68.868 -0.004 0.000 0.874 206 T HN 0.653 nan 8.240 nan 0.000 0.494 207 A N 0.116 122.895 122.820 -0.069 0.000 2.238 207 A HA 0.586 4.906 4.320 -0.000 0.000 0.208 207 A C 1.499 179.042 177.584 -0.068 0.000 1.177 207 A CA 0.746 52.727 52.037 -0.093 0.000 0.804 207 A CB -1.128 17.790 19.000 -0.137 0.000 0.823 207 A HN 1.370 nan 8.150 nan 0.000 0.482 208 G N -1.773 106.998 108.800 -0.048 0.000 2.698 208 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.225 208 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.225 208 G C 0.627 175.497 174.900 -0.050 0.000 1.345 208 G CA 0.310 45.388 45.100 -0.036 0.000 0.871 208 G HN 1.449 nan 8.290 nan 0.000 0.540 209 V N -3.275 116.617 119.914 -0.038 0.000 3.643 209 V HA 0.602 4.722 4.120 -0.000 0.000 0.280 209 V C 0.554 176.596 176.094 -0.088 0.000 1.351 209 V CA 1.600 63.859 62.300 -0.068 0.000 1.073 209 V CB 0.151 31.978 31.823 0.006 0.000 0.863 209 V HN 0.725 nan 8.190 nan 0.000 0.436 210 E N 0.452 120.630 120.200 -0.037 0.000 2.383 210 E HA 0.623 4.973 4.350 -0.000 0.000 0.275 210 E C -1.362 175.226 176.600 -0.020 0.000 0.918 210 E CA -0.933 55.462 56.400 -0.007 0.000 0.764 210 E CB 2.291 32.014 29.700 0.039 0.000 1.252 210 E HN 0.059 nan 8.360 nan 0.000 0.449 211 K N 1.136 121.530 120.400 -0.010 0.000 2.545 211 K HA 0.527 4.847 4.320 -0.000 0.000 0.252 211 K C -1.189 175.413 176.600 0.003 0.000 0.948 211 K CA -0.616 55.660 56.287 -0.017 0.000 0.827 211 K CB 1.990 34.471 32.500 -0.032 0.000 1.128 211 K HN 0.583 nan 8.250 nan 0.000 0.429 212 A N 4.547 127.368 122.820 0.003 0.000 2.331 212 A HA 0.598 4.918 4.320 -0.000 0.000 0.283 212 A C -0.065 177.527 177.584 0.014 0.000 1.142 212 A CA -0.558 51.488 52.037 0.014 0.000 0.812 212 A CB 0.373 19.382 19.000 0.015 0.000 1.074 212 A HN 0.665 nan 8.150 nan 0.000 0.497 213 L N 2.088 123.327 121.223 0.028 0.000 2.360 213 L HA 0.409 4.749 4.340 -0.000 0.000 0.271 213 L C 1.144 178.042 176.870 0.047 0.000 1.057 213 L CA -0.583 54.280 54.840 0.038 0.000 0.803 213 L CB 1.685 43.776 42.059 0.052 0.000 1.207 213 L HN 0.931 nan 8.230 nan 0.000 0.445 214 S N 1.293 117.030 115.700 0.062 0.000 2.608 214 S HA 0.230 4.700 4.470 -0.000 0.000 0.261 214 S C 1.112 175.756 174.600 0.073 0.000 1.314 214 S CA -0.645 57.597 58.200 0.070 0.000 0.992 214 S CB 0.749 64.007 63.200 0.095 0.000 0.935 214 S HN 0.570 nan 8.310 nan 0.000 0.564 215 L N 1.037 122.299 121.223 0.065 0.000 2.046 215 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 215 L C 2.873 179.785 176.870 0.070 0.000 1.077 215 L CA 1.562 56.437 54.840 0.058 0.000 0.747 215 L CB -1.311 40.776 42.059 0.046 0.000 0.896 215 L HN 0.997 nan 8.230 nan 0.000 0.432 216 G N -0.615 108.236 108.800 0.085 0.000 2.418 216 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 216 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 216 G C 1.550 176.529 174.900 0.132 0.000 1.158 216 G CA 0.927 46.086 45.100 0.098 0.000 0.771 216 G HN 0.210 nan 8.290 nan 0.000 0.545 217 V N 0.876 120.885 119.914 0.158 0.000 2.453 217 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 217 V C 3.095 179.267 176.094 0.130 0.000 1.048 217 V CA 2.109 64.513 62.300 0.173 0.000 1.049 217 V CB -0.791 31.123 31.823 0.152 0.000 0.672 217 V HN 0.360 nan 8.190 nan 0.000 0.457 218 T N -0.204 114.410 114.554 0.101 0.000 2.665 218 T HA -0.310 4.040 4.350 -0.000 0.000 0.268 218 T C 1.975 176.726 174.700 0.086 0.000 1.035 218 T CA 2.047 64.197 62.100 0.083 0.000 1.151 218 T CB -0.235 68.670 68.868 0.063 0.000 0.862 218 T HN 0.382 nan 8.240 nan 0.000 0.438 219 K N 0.395 120.845 120.400 0.083 0.000 2.103 219 K HA 0.017 4.337 4.320 -0.000 0.000 0.207 219 K C 2.137 178.795 176.600 0.098 0.000 1.048 219 K CA 0.937 57.270 56.287 0.076 0.000 0.930 219 K CB -0.247 32.291 32.500 0.063 0.000 0.716 219 K HN 0.301 nan 8.250 nan 0.000 0.444 220 L N -0.249 121.048 121.223 0.123 0.000 2.056 220 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 220 L C 2.175 179.161 176.870 0.194 0.000 1.078 220 L CA 0.730 55.662 54.840 0.153 0.000 0.749 220 L CB -0.316 41.848 42.059 0.175 0.000 0.901 220 L HN 0.011 nan 8.230 nan 0.000 0.433 221 V N -0.353 119.670 119.914 0.182 0.000 2.379 221 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 221 V C 2.331 178.525 176.094 0.167 0.000 1.044 221 V CA 1.523 63.948 62.300 0.207 0.000 1.036 221 V CB -0.462 31.452 31.823 0.152 0.000 0.664 221 V HN 0.412 nan 8.190 nan 0.000 0.453 222 E N 0.090 120.352 120.200 0.104 0.000 2.070 222 E HA -0.294 4.056 4.350 -0.000 0.000 0.197 222 E C 2.453 179.086 176.600 0.055 0.000 1.004 222 E CA 1.649 58.082 56.400 0.056 0.000 0.805 222 E CB -0.235 29.491 29.700 0.044 0.000 0.744 222 E HN 0.415 nan 8.360 nan 0.000 0.451 223 R N 0.431 120.989 120.500 0.096 0.000 2.091 223 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 223 R C 2.268 178.651 176.300 0.139 0.000 1.136 223 R CA 1.723 57.884 56.100 0.102 0.000 0.959 223 R CB -0.358 30.014 30.300 0.120 0.000 0.856 223 R HN 0.466 nan 8.270 nan 0.000 0.437 224 W N 0.988 122.299 121.300 0.018 0.000 2.388 224 W HA -0.174 4.486 4.660 -0.000 0.000 0.294 224 W C 1.382 177.886 176.519 -0.025 0.000 1.212 224 W CA 0.930 58.280 57.345 0.009 0.000 1.271 224 W CB -0.162 29.310 29.460 0.020 0.000 1.126 224 W HN 0.108 nan 8.180 nan 0.000 0.535 225 I N 1.813 122.212 120.570 -0.284 0.000 2.286 225 I HA -0.342 3.828 4.170 -0.000 0.000 0.248 225 I C 2.780 178.693 176.117 -0.341 0.000 1.115 225 I CA 1.941 62.997 61.300 -0.406 0.000 1.392 225 I CB -0.551 37.340 38.000 -0.183 0.000 1.065 225 I HN -0.009 nan 8.210 nan 0.000 0.418 226 S N 0.444 116.024 115.700 -0.200 0.000 2.414 226 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 226 S C 1.909 176.414 174.600 -0.159 0.000 1.022 226 S CA 0.842 58.955 58.200 -0.145 0.000 0.958 226 S CB -0.738 62.420 63.200 -0.071 0.000 0.797 226 S HN 0.386 nan 8.310 nan 0.000 0.493 227 V N 0.955 120.767 119.914 -0.170 0.000 3.129 227 V HA 0.115 4.235 4.120 -0.000 0.000 0.259 227 V C 2.326 178.280 176.094 -0.234 0.000 1.116 227 V CA 1.179 63.404 62.300 -0.125 0.000 1.127 227 V CB -0.743 31.083 31.823 0.005 0.000 0.742 227 V HN 0.658 nan 8.190 nan 0.000 0.474 228 S N 0.305 115.687 115.700 -0.531 0.000 2.441 228 S HA 0.363 4.832 4.470 -0.000 0.000 0.224 228 S C 1.875 176.246 174.600 -0.382 0.000 1.043 228 S CA 0.861 58.669 58.200 -0.654 0.000 0.948 228 S CB -0.113 62.142 63.200 -1.574 0.000 0.810 228 S HN 1.831 nan 8.310 nan 0.000 0.504 229 G N 1.147 109.735 108.800 -0.353 0.000 2.160 229 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 229 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 229 G C 0.720 175.499 174.900 -0.201 0.000 1.022 229 G CA 0.580 45.548 45.100 -0.220 0.000 0.741 229 G HN 1.424 nan 8.290 nan 0.000 0.508 230 V N -3.113 116.635 119.914 -0.277 0.000 2.809 230 V HA 0.413 4.533 4.120 -0.000 0.000 0.256 230 V C 2.497 178.512 176.094 -0.132 0.000 1.080 230 V CA 2.055 64.246 62.300 -0.182 0.000 1.102 230 V CB -0.327 31.386 31.823 -0.183 0.000 0.705 230 V HN 1.468 nan 8.190 nan 0.000 0.475 231 A N 0.170 122.901 122.820 -0.147 0.000 2.252 231 A HA 0.031 4.351 4.320 -0.000 0.000 0.207 231 A C 1.563 179.098 177.584 -0.081 0.000 1.194 231 A CA 0.865 52.840 52.037 -0.103 0.000 0.809 231 A CB -0.683 18.256 19.000 -0.102 0.000 0.814 231 A HN 0.532 nan 8.150 nan 0.000 0.482 232 D N 0.328 120.680 120.400 -0.081 0.000 2.219 232 D HA -0.036 4.604 4.640 -0.000 0.000 0.205 232 D C 0.038 176.308 176.300 -0.050 0.000 0.970 232 D CA 1.131 55.095 54.000 -0.061 0.000 0.851 232 D CB 0.180 40.945 40.800 -0.058 0.000 0.943 232 D HN 0.434 nan 8.370 nan 0.000 0.488 233 D N -1.548 118.821 120.400 -0.053 0.000 2.686 233 D HA 0.162 4.802 4.640 -0.000 0.000 0.249 233 D C -2.216 174.050 176.300 -0.057 0.000 1.260 233 D CA -2.071 51.900 54.000 -0.048 0.000 0.910 233 D CB 2.252 43.027 40.800 -0.042 0.000 1.323 233 D HN -0.254 nan 8.370 nan 0.000 0.561 234 P HA -0.023 nan 4.420 nan 0.000 0.223 234 P C 0.800 178.054 177.300 -0.076 0.000 1.144 234 P CA 0.653 63.718 63.100 -0.058 0.000 0.783 234 P CB 0.329 32.001 31.700 -0.048 0.000 0.771 235 N N -1.110 117.538 118.700 -0.087 0.000 2.461 235 N HA 0.009 4.749 4.740 -0.000 0.000 0.188 235 N C 0.283 175.677 175.510 -0.193 0.000 1.134 235 N CA 0.326 53.297 53.050 -0.131 0.000 0.878 235 N CB -0.280 38.144 38.487 -0.104 0.000 0.972 235 N HN 0.171 nan 8.380 nan 0.000 0.456 236 N N 0.791 119.416 118.700 -0.125 0.000 2.518 236 N HA 0.020 4.760 4.740 -0.000 0.000 0.266 236 N C -0.351 175.099 175.510 -0.099 0.000 1.196 236 N CA 0.183 53.180 53.050 -0.089 0.000 0.947 236 N CB 0.330 38.801 38.487 -0.027 0.000 1.098 236 N HN 0.066 nan 8.380 nan 0.000 0.450 237 Y N 1.069 121.400 120.300 0.051 0.000 2.397 237 Y HA -0.037 4.513 4.550 -0.000 0.000 0.335 237 Y C 1.571 177.518 175.900 0.078 0.000 1.213 237 Y CA -0.402 57.746 58.100 0.081 0.000 1.391 237 Y CB 0.669 39.196 38.460 0.111 0.000 1.293 237 Y HN 0.436 nan 8.280 nan 0.000 0.557 238 L N 2.391 123.747 121.223 0.223 0.000 2.042 238 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 238 L C -0.233 176.647 176.870 0.016 0.000 1.076 238 L CA 1.654 56.510 54.840 0.026 0.000 0.749 238 L CB -0.379 41.613 42.059 -0.110 0.000 0.893 238 L HN 0.407 nan 8.230 nan 0.000 0.432 239 F N -0.715 119.441 119.950 0.343 0.000 2.450 239 F HA 0.490 5.017 4.527 -0.000 0.000 0.332 239 F C 0.443 176.378 175.800 0.225 0.000 1.093 239 F CA -0.646 57.511 58.000 0.261 0.000 1.003 239 F CB 1.032 40.039 39.000 0.012 0.000 1.151 239 F HN 0.078 nan 8.300 nan 0.000 0.474 240 C N 0.917 120.483 119.300 0.443 0.000 3.291 240 C HA 0.779 5.239 4.460 -0.000 0.000 0.316 240 C C -0.510 174.609 174.990 0.215 0.000 1.391 240 C CA -1.610 57.579 59.018 0.284 0.000 1.394 240 C CB 1.770 29.679 27.740 0.281 0.000 1.744 240 C HN 1.013 nan 8.230 nan 0.000 0.461 241 R N 1.089 121.667 120.500 0.131 0.000 2.643 241 R HA 0.639 4.979 4.340 -0.000 0.000 0.270 241 R C -1.148 175.230 176.300 0.129 0.000 1.061 241 R CA -0.241 55.911 56.100 0.087 0.000 1.107 241 R CB 0.186 30.515 30.300 0.049 0.000 0.999 241 R HN 0.609 nan 8.270 nan 0.000 0.460 242 V N 3.102 123.076 119.914 0.101 0.000 2.483 242 V HA 0.351 4.471 4.120 -0.000 0.000 0.297 242 V C 0.279 176.416 176.094 0.071 0.000 1.027 242 V CA -0.911 61.460 62.300 0.118 0.000 0.855 242 V CB 1.427 33.342 31.823 0.152 0.000 0.995 242 V HN 0.743 nan 8.190 nan 0.000 0.424 243 R N 2.313 122.851 120.500 0.064 0.000 2.580 243 R HA 0.251 4.591 4.340 -0.000 0.000 0.267 243 R C 1.471 177.796 176.300 0.041 0.000 1.125 243 R CA -0.492 55.635 56.100 0.045 0.000 1.188 243 R CB 0.715 31.039 30.300 0.039 0.000 1.155 243 R HN 0.809 nan 8.270 nan 0.000 0.586 244 K N 0.257 120.676 120.400 0.032 0.000 2.281 244 K HA -0.163 4.157 4.320 -0.000 0.000 0.203 244 K C 0.690 177.308 176.600 0.030 0.000 1.046 244 K CA 1.956 58.260 56.287 0.029 0.000 0.938 244 K CB -0.276 32.237 32.500 0.023 0.000 0.737 244 K HN 0.482 nan 8.250 nan 0.000 0.458 245 N N 0.366 119.085 118.700 0.032 0.000 2.322 245 N HA 0.119 4.859 4.740 -0.000 0.000 0.216 245 N C 0.703 176.236 175.510 0.038 0.000 1.144 245 N CA 0.242 53.311 53.050 0.031 0.000 0.830 245 N CB 0.409 38.911 38.487 0.026 0.000 1.034 245 N HN 0.392 nan 8.380 nan 0.000 0.484 246 G N -0.903 107.926 108.800 0.048 0.000 2.203 246 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.263 246 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.263 246 G C -0.418 174.525 174.900 0.071 0.000 1.012 246 G CA 0.517 45.655 45.100 0.064 0.000 0.749 246 G HN 0.333 nan 8.290 nan 0.000 0.512 247 V N 0.749 120.701 119.914 0.062 0.000 2.370 247 V HA 0.724 4.844 4.120 -0.000 0.000 0.279 247 V C 0.865 177.006 176.094 0.078 0.000 1.029 247 V CA -0.384 61.950 62.300 0.056 0.000 0.870 247 V CB 1.315 33.160 31.823 0.037 0.000 0.984 247 V HN 0.944 nan 8.190 nan 0.000 0.451 248 A N 4.200 127.071 122.820 0.084 0.000 2.371 248 A HA 0.739 5.059 4.320 -0.000 0.000 0.257 248 A C 0.502 178.131 177.584 0.075 0.000 1.089 248 A CA 0.100 52.208 52.037 0.119 0.000 0.794 248 A CB 0.632 19.692 19.000 0.101 0.000 1.029 248 A HN 1.379 nan 8.150 nan 0.000 0.488 249 A N 3.881 126.760 122.820 0.098 0.000 2.802 249 A HA 0.634 4.954 4.320 -0.000 0.000 0.344 249 A C -2.653 174.983 177.584 0.086 0.000 1.215 249 A CA -1.444 50.636 52.037 0.072 0.000 0.821 249 A CB -0.259 18.780 19.000 0.066 0.000 1.099 249 A HN 0.590 nan 8.150 nan 0.000 0.479 250 P HA 0.284 nan 4.420 nan 0.000 0.268 250 P C -0.004 177.344 177.300 0.081 0.000 1.205 250 P CA 0.333 63.477 63.100 0.072 0.000 0.771 250 P CB 1.110 32.816 31.700 0.010 0.000 0.858 251 S N 0.829 116.604 115.700 0.125 0.000 2.556 251 S HA 0.650 5.120 4.470 -0.000 0.000 0.271 251 S C 0.121 174.821 174.600 0.167 0.000 1.135 251 S CA -0.169 58.113 58.200 0.136 0.000 0.858 251 S CB 1.224 64.517 63.200 0.156 0.000 1.114 251 S HN 0.317 nan 8.310 nan 0.000 0.468 252 A N 1.724 124.602 122.820 0.096 0.000 2.343 252 A HA 0.258 4.578 4.320 -0.000 0.000 0.223 252 A C 1.529 179.161 177.584 0.080 0.000 1.214 252 A CA 1.023 53.057 52.037 -0.006 0.000 0.900 252 A CB -0.368 18.603 19.000 -0.049 0.000 0.942 252 A HN 1.017 nan 8.150 nan 0.000 0.507 253 T N -4.456 110.215 114.554 0.195 0.000 2.978 253 T HA 0.258 4.608 4.350 -0.000 0.000 0.248 253 T C 0.736 175.586 174.700 0.250 0.000 1.018 253 T CA 0.676 62.897 62.100 0.203 0.000 1.026 253 T CB -0.050 68.881 68.868 0.104 0.000 1.032 253 T HN 0.188 nan 8.240 nan 0.000 0.485 254 S N 1.325 117.157 115.700 0.221 0.000 2.456 254 S HA 0.480 4.950 4.470 -0.000 0.000 0.316 254 S C -0.649 173.934 174.600 -0.029 0.000 1.089 254 S CA -0.722 57.531 58.200 0.088 0.000 1.101 254 S CB 1.034 64.272 63.200 0.063 0.000 0.995 254 S HN 0.456 nan 8.310 nan 0.000 0.468 255 Q N 2.165 121.805 119.800 -0.267 0.000 2.260 255 Q HA 0.394 4.734 4.340 -0.000 0.000 0.238 255 Q C -0.608 175.278 176.000 -0.190 0.000 0.948 255 Q CA -0.776 54.737 55.803 -0.483 0.000 0.895 255 Q CB 0.944 29.343 28.738 -0.564 0.000 1.218 255 Q HN 0.616 nan 8.270 nan 0.000 0.470 256 L N 1.685 122.823 121.223 -0.142 0.000 2.367 256 L HA 0.109 4.449 4.340 -0.000 0.000 0.275 256 L C -0.145 176.657 176.870 -0.113 0.000 1.129 256 L CA 0.463 55.252 54.840 -0.085 0.000 0.839 256 L CB 0.843 42.865 42.059 -0.061 0.000 1.133 256 L HN 0.724 nan 8.230 nan 0.000 0.453 257 S N 1.883 117.530 115.700 -0.088 0.000 2.573 257 S HA 0.034 4.504 4.470 -0.000 0.000 0.277 257 S C 1.375 175.925 174.600 -0.082 0.000 1.346 257 S CA 0.106 58.265 58.200 -0.068 0.000 1.034 257 S CB 0.517 63.693 63.200 -0.041 0.000 0.879 257 S HN 0.864 nan 8.310 nan 0.000 0.528 258 T N 0.124 114.651 114.554 -0.044 0.000 2.962 258 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 258 T C 1.722 176.404 174.700 -0.030 0.000 1.088 258 T CA 0.945 63.026 62.100 -0.032 0.000 1.127 258 T CB -0.349 68.528 68.868 0.015 0.000 0.883 258 T HN 0.639 nan 8.240 nan 0.000 0.493 259 R N 2.157 122.642 120.500 -0.025 0.000 2.073 259 R HA 0.177 4.517 4.340 -0.000 0.000 0.234 259 R C 2.642 178.915 176.300 -0.046 0.000 1.134 259 R CA 1.735 57.824 56.100 -0.019 0.000 0.952 259 R CB -1.271 29.023 30.300 -0.011 0.000 0.850 259 R HN 0.477 nan 8.270 nan 0.000 0.433 260 A N 0.424 123.194 122.820 -0.084 0.000 1.908 260 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 260 A C 2.246 179.695 177.584 -0.224 0.000 1.181 260 A CA 1.608 53.567 52.037 -0.131 0.000 0.627 260 A CB -0.655 18.260 19.000 -0.143 0.000 0.818 260 A HN 0.361 nan 8.150 nan 0.000 0.445 261 L N -0.984 120.061 121.223 -0.297 0.000 2.141 261 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 261 L C 2.494 179.288 176.870 -0.127 0.000 1.094 261 L CA 1.508 56.035 54.840 -0.521 0.000 0.763 261 L CB -0.646 41.096 42.059 -0.529 0.000 0.908 261 L HN 0.460 nan 8.230 nan 0.000 0.437 262 E N 0.327 120.548 120.200 0.034 0.000 2.072 262 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 262 E C 2.280 178.969 176.600 0.149 0.000 0.985 262 E CA 0.987 57.488 56.400 0.168 0.000 0.801 262 E CB -0.293 29.468 29.700 0.101 0.000 0.750 262 E HN 0.523 nan 8.360 nan 0.000 0.452 263 G N 1.402 110.225 108.800 0.039 0.000 2.440 263 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 263 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 263 G C 1.583 176.509 174.900 0.042 0.000 1.154 263 G CA 0.842 45.961 45.100 0.031 0.000 0.767 263 G HN 0.122 nan 8.290 nan 0.000 0.552 264 I N -0.373 120.168 120.570 -0.049 0.000 2.091 264 I HA -0.199 3.971 4.170 -0.000 0.000 0.239 264 I C 2.533 178.698 176.117 0.081 0.000 1.061 264 I CA 1.282 62.539 61.300 -0.072 0.000 1.317 264 I CB -0.407 37.409 38.000 -0.307 0.000 1.031 264 I HN 0.123 nan 8.210 nan 0.000 0.401 265 F N 0.865 120.898 119.950 0.137 0.000 2.091 265 F HA -0.325 4.202 4.527 -0.000 0.000 0.299 265 F C 2.738 178.734 175.800 0.327 0.000 1.103 265 F CA 2.090 60.211 58.000 0.202 0.000 1.228 265 F CB -0.266 38.837 39.000 0.171 0.000 0.984 265 F HN 0.147 nan 8.300 nan 0.000 0.477 266 E N 0.171 120.623 120.200 0.420 0.000 2.051 266 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 266 E C 2.254 179.027 176.600 0.288 0.000 0.991 266 E CA 1.000 57.582 56.400 0.305 0.000 0.799 266 E CB -0.207 29.599 29.700 0.176 0.000 0.748 266 E HN 0.348 nan 8.360 nan 0.000 0.449 267 A N 0.184 123.135 122.820 0.219 0.000 1.972 267 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 267 A C 2.311 180.024 177.584 0.216 0.000 1.169 267 A CA 1.868 54.007 52.037 0.170 0.000 0.635 267 A CB -0.736 18.324 19.000 0.099 0.000 0.810 267 A HN 0.339 nan 8.150 nan 0.000 0.446 268 T N -1.434 113.302 114.554 0.304 0.000 2.857 268 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 268 T C 1.878 176.887 174.700 0.515 0.000 1.048 268 T CA 1.263 63.591 62.100 0.380 0.000 1.139 268 T CB -0.424 68.694 68.868 0.417 0.000 0.874 268 T HN 0.670 nan 8.240 nan 0.000 0.455 269 H N 1.230 120.589 119.070 0.482 0.000 2.423 269 H HA 0.095 4.651 4.556 -0.000 0.000 0.297 269 H C 2.569 177.993 175.328 0.159 0.000 1.075 269 H CA 1.125 57.291 56.048 0.198 0.000 1.342 269 H CB 0.032 29.750 29.762 -0.073 0.000 1.395 269 H HN 0.215 nan 8.280 nan 0.000 0.530 270 R N 0.485 121.123 120.500 0.230 0.000 2.075 270 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 270 R C 2.520 178.856 176.300 0.060 0.000 1.126 270 R CA 0.694 56.875 56.100 0.135 0.000 0.963 270 R CB -0.186 30.192 30.300 0.130 0.000 0.858 270 R HN 0.268 nan 8.270 nan 0.000 0.435 271 L N 1.310 122.579 121.223 0.076 0.000 2.013 271 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 271 L C 1.916 178.760 176.870 -0.044 0.000 1.073 271 L CA 1.950 56.810 54.840 0.033 0.000 0.753 271 L CB -0.666 41.434 42.059 0.070 0.000 0.890 271 L HN 0.267 nan 8.230 nan 0.000 0.432 272 I N -1.612 118.894 120.570 -0.106 0.000 2.206 272 I HA -0.295 3.875 4.170 -0.000 0.000 0.239 272 I C 2.047 177.869 176.117 -0.491 0.000 1.078 272 I CA 1.166 62.259 61.300 -0.345 0.000 1.367 272 I CB -0.422 37.268 38.000 -0.516 0.000 1.078 272 I HN 0.127 nan 8.210 nan 0.000 0.413 273 Y N 0.971 121.106 120.300 -0.274 0.000 2.482 273 Y HA 0.375 4.925 4.550 -0.000 0.000 0.270 273 Y C 1.358 177.174 175.900 -0.140 0.000 1.152 273 Y CA 0.287 58.226 58.100 -0.269 0.000 1.292 273 Y CB -0.092 38.052 38.460 -0.527 0.000 1.070 273 Y HN 0.275 nan 8.280 nan 0.000 0.528 274 G N 0.648 109.458 108.800 0.016 0.000 2.698 274 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.225 274 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.225 274 G C -0.223 174.719 174.900 0.070 0.000 1.345 274 G CA -0.909 44.213 45.100 0.036 0.000 0.871 274 G HN 0.547 nan 8.290 nan 0.000 0.540 275 A N -0.083 122.771 122.820 0.056 0.000 2.466 275 A HA 0.560 4.880 4.320 -0.000 0.000 0.238 275 A C 0.914 178.535 177.584 0.061 0.000 1.074 275 A CA 1.294 53.366 52.037 0.058 0.000 0.774 275 A CB 0.129 19.152 19.000 0.038 0.000 1.015 275 A HN 0.873 nan 8.150 nan 0.000 0.498 276 K N 0.637 121.070 120.400 0.055 0.000 2.120 276 K HA 0.217 4.537 4.320 -0.000 0.000 0.245 276 K C -0.576 176.036 176.600 0.019 0.000 1.024 276 K CA -0.385 55.925 56.287 0.037 0.000 0.906 276 K CB 0.320 32.831 32.500 0.018 0.000 1.051 276 K HN 0.726 nan 8.250 nan 0.000 0.491 277 D N 1.380 121.784 120.400 0.007 0.000 2.414 277 D HA -0.063 4.577 4.640 -0.000 0.000 0.242 277 D C 0.325 176.623 176.300 -0.003 0.000 1.129 277 D CA 0.233 54.234 54.000 0.000 0.000 0.885 277 D CB 0.568 41.364 40.800 -0.007 0.000 1.198 277 D HN 0.467 nan 8.370 nan 0.000 0.437 278 D N 0.753 121.151 120.400 -0.002 0.000 2.323 278 D HA -0.101 4.539 4.640 -0.000 0.000 0.239 278 D C 1.144 177.438 176.300 -0.010 0.000 1.129 278 D CA 0.102 54.099 54.000 -0.005 0.000 0.865 278 D CB -0.194 40.606 40.800 -0.001 0.000 0.913 278 D HN 0.254 nan 8.370 nan 0.000 0.517 279 S N 0.091 115.783 115.700 -0.013 0.000 2.368 279 S HA 0.071 4.541 4.470 -0.000 0.000 0.224 279 S C 1.989 176.575 174.600 -0.022 0.000 1.029 279 S CA 1.292 59.482 58.200 -0.016 0.000 0.988 279 S CB -0.586 62.603 63.200 -0.017 0.000 0.838 279 S HN 0.571 nan 8.310 nan 0.000 0.462 280 G N 0.136 108.919 108.800 -0.029 0.000 2.184 280 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.206 280 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.206 280 G C -0.074 174.793 174.900 -0.055 0.000 0.995 280 G CA 0.059 45.136 45.100 -0.039 0.000 0.651 280 G HN 0.622 nan 8.290 nan 0.000 0.511 281 Q N 0.484 120.252 119.800 -0.052 0.000 2.428 281 Q HA 0.339 4.679 4.340 -0.000 0.000 0.276 281 Q C 0.780 176.718 176.000 -0.103 0.000 1.059 281 Q CA 0.258 56.023 55.803 -0.063 0.000 0.923 281 Q CB 0.459 29.173 28.738 -0.040 0.000 1.283 281 Q HN 0.423 nan 8.270 nan 0.000 0.447 282 R N 0.978 121.386 120.500 -0.153 0.000 2.500 282 R HA 0.135 4.475 4.340 -0.000 0.000 0.275 282 R C -0.485 175.694 176.300 -0.202 0.000 1.051 282 R CA -0.282 55.624 56.100 -0.323 0.000 1.088 282 R CB 0.595 30.542 30.300 -0.587 0.000 1.063 282 R HN 0.756 nan 8.270 nan 0.000 0.511 283 Y N -0.359 119.898 120.300 -0.072 0.000 4.032 283 Y HA -0.266 4.284 4.550 -0.000 0.000 0.230 283 Y C 0.986 176.795 175.900 -0.152 0.000 1.202 283 Y CA -0.312 57.730 58.100 -0.098 0.000 1.878 283 Y CB -1.833 36.586 38.460 -0.068 0.000 1.586 283 Y HN 0.604 nan 8.280 nan 0.000 0.673 284 L N -0.783 120.401 121.223 -0.065 0.000 2.240 284 L HA 0.157 4.497 4.340 -0.000 0.000 0.211 284 L C 1.573 178.226 176.870 -0.362 0.000 1.106 284 L CA 0.908 55.664 54.840 -0.140 0.000 0.793 284 L CB -0.040 41.967 42.059 -0.088 0.000 0.927 284 L HN 0.407 nan 8.230 nan 0.000 0.446 285 A N -1.846 120.724 122.820 -0.416 0.000 2.387 285 A HA 0.460 4.780 4.320 -0.000 0.000 0.303 285 A C -1.055 176.265 177.584 -0.440 0.000 1.145 285 A CA -0.644 50.870 52.037 -0.872 0.000 0.801 285 A CB 0.491 19.275 19.000 -0.360 0.000 1.342 285 A HN 0.008 nan 8.150 nan 0.000 0.440 286 W N 0.932 122.086 121.300 -0.243 0.000 2.160 286 W HA 0.396 5.056 4.660 -0.000 0.000 0.352 286 W C 0.756 177.239 176.519 -0.060 0.000 1.288 286 W CA 0.709 58.028 57.345 -0.043 0.000 1.279 286 W CB 0.268 29.857 29.460 0.214 0.000 1.181 286 W HN 0.950 nan 8.180 nan 0.000 0.593 287 S N -0.881 114.813 115.700 -0.010 0.000 2.819 287 S HA 0.567 5.037 4.470 -0.000 0.000 0.299 287 S C 0.762 175.081 174.600 -0.468 0.000 1.192 287 S CA -0.294 57.865 58.200 -0.069 0.000 0.847 287 S CB 1.110 64.372 63.200 0.105 0.000 1.224 287 S HN 0.523 nan 8.310 nan 0.000 0.537 288 G N -0.246 108.492 108.800 -0.105 0.000 2.469 288 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 288 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 288 G C 1.008 175.820 174.900 -0.148 0.000 1.136 288 G CA 0.881 45.965 45.100 -0.026 0.000 0.759 288 G HN 0.829 nan 8.290 nan 0.000 0.562 289 H N -0.118 118.825 119.070 -0.212 0.000 2.539 289 H HA 0.204 4.760 4.556 -0.000 0.000 0.269 289 H C 2.314 177.470 175.328 -0.286 0.000 0.980 289 H CA 0.411 56.348 56.048 -0.184 0.000 1.152 289 H CB 0.544 30.253 29.762 -0.088 0.000 1.407 289 H HN 0.319 nan 8.280 nan 0.000 0.564 290 S N 0.558 116.024 115.700 -0.389 0.000 2.368 290 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 290 S C 2.381 176.891 174.600 -0.149 0.000 1.030 290 S CA 1.000 59.017 58.200 -0.305 0.000 0.999 290 S CB 0.004 62.955 63.200 -0.416 0.000 0.844 290 S HN 0.532 nan 8.310 nan 0.000 0.459 291 A N 1.407 124.123 122.820 -0.174 0.000 1.968 291 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 291 A C 2.117 179.689 177.584 -0.019 0.000 1.169 291 A CA 0.861 52.953 52.037 0.092 0.000 0.638 291 A CB -0.320 18.745 19.000 0.108 0.000 0.812 291 A HN 0.369 nan 8.150 nan 0.000 0.446 292 R N -0.661 119.761 120.500 -0.129 0.000 2.066 292 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 292 R C 2.041 178.336 176.300 -0.010 0.000 1.131 292 R CA 1.491 57.546 56.100 -0.074 0.000 0.955 292 R CB -0.495 29.716 30.300 -0.148 0.000 0.851 292 R HN 0.370 nan 8.270 nan 0.000 0.432 293 V N 0.119 119.895 119.914 -0.230 0.000 2.295 293 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 293 V C 2.371 178.379 176.094 -0.143 0.000 1.049 293 V CA 2.178 64.192 62.300 -0.477 0.000 1.024 293 V CB -0.969 30.494 31.823 -0.599 0.000 0.648 293 V HN 0.572 nan 8.190 nan 0.000 0.447 294 G N -0.420 108.371 108.800 -0.016 0.000 2.446 294 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 294 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 294 G C 1.775 176.759 174.900 0.141 0.000 1.168 294 G CA 1.129 46.297 45.100 0.112 0.000 0.771 294 G HN 0.618 nan 8.290 nan 0.000 0.551 295 A N 1.107 123.949 122.820 0.038 0.000 1.933 295 A HA 0.279 4.599 4.320 -0.000 0.000 0.218 295 A C 2.822 180.396 177.584 -0.016 0.000 1.175 295 A CA 2.223 54.160 52.037 -0.168 0.000 0.628 295 A CB -0.782 17.931 19.000 -0.479 0.000 0.814 295 A HN 0.829 nan 8.150 nan 0.000 0.444 296 A N 0.002 122.864 122.820 0.070 0.000 1.908 296 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 296 A C 2.235 179.846 177.584 0.045 0.000 1.181 296 A CA 1.666 53.757 52.037 0.090 0.000 0.627 296 A CB -0.465 18.592 19.000 0.095 0.000 0.818 296 A HN 0.569 nan 8.150 nan 0.000 0.445 297 R N -0.500 120.029 120.500 0.048 0.000 2.092 297 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 297 R C 1.461 177.792 176.300 0.052 0.000 1.119 297 R CA 1.347 57.474 56.100 0.045 0.000 0.970 297 R CB -0.293 30.035 30.300 0.047 0.000 0.864 297 R HN 0.467 nan 8.270 nan 0.000 0.440 298 D N 0.353 120.797 120.400 0.073 0.000 2.149 298 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 298 D C 1.908 178.244 176.300 0.060 0.000 0.972 298 D CA 1.166 55.218 54.000 0.087 0.000 0.835 298 D CB 0.014 40.913 40.800 0.165 0.000 0.966 298 D HN 0.205 nan 8.370 nan 0.000 0.476 299 M N 0.515 120.140 119.600 0.043 0.000 2.132 299 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 299 M C 2.344 178.661 176.300 0.028 0.000 1.065 299 M CA 1.132 56.452 55.300 0.033 0.000 1.122 299 M CB -0.163 32.456 32.600 0.031 0.000 1.365 299 M HN -0.051 nan 8.290 nan 0.000 0.411 300 A N 0.711 123.545 122.820 0.023 0.000 1.908 300 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 300 A C 2.161 179.754 177.584 0.017 0.000 1.181 300 A CA 1.653 53.697 52.037 0.013 0.000 0.627 300 A CB -0.670 18.333 19.000 0.004 0.000 0.818 300 A HN 0.431 nan 8.150 nan 0.000 0.445 301 R N -0.669 119.846 120.500 0.025 0.000 2.096 301 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 301 R C 2.125 178.440 176.300 0.025 0.000 1.127 301 R CA 1.138 57.254 56.100 0.025 0.000 0.968 301 R CB -0.398 29.921 30.300 0.033 0.000 0.861 301 R HN 0.494 nan 8.270 nan 0.000 0.440 302 A N 0.051 122.889 122.820 0.029 0.000 2.235 302 A HA 0.173 4.493 4.320 -0.000 0.000 0.208 302 A C 1.400 178.996 177.584 0.021 0.000 1.172 302 A CA 0.786 52.839 52.037 0.028 0.000 0.786 302 A CB -0.222 18.798 19.000 0.035 0.000 0.804 302 A HN 0.474 nan 8.150 nan 0.000 0.479 303 G N -1.282 107.528 108.800 0.017 0.000 2.148 303 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 303 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 303 G C 0.242 175.150 174.900 0.013 0.000 0.981 303 G CA 0.174 45.282 45.100 0.013 0.000 0.670 303 G HN 0.815 nan 8.290 nan 0.000 0.528 304 V N 1.925 121.849 119.914 0.016 0.000 2.599 304 V HA 0.385 4.505 4.120 -0.000 0.000 0.300 304 V C 1.453 177.555 176.094 0.014 0.000 1.034 304 V CA 0.387 62.697 62.300 0.018 0.000 1.115 304 V CB 1.062 32.899 31.823 0.023 0.000 0.934 304 V HN 1.030 nan 8.190 nan 0.000 0.485 305 S N 5.780 121.489 115.700 0.014 0.000 2.576 305 S HA 0.252 4.722 4.470 -0.000 0.000 0.276 305 S C 1.228 175.834 174.600 0.011 0.000 1.339 305 S CA -0.750 57.456 58.200 0.009 0.000 1.039 305 S CB 0.732 63.938 63.200 0.009 0.000 0.902 305 S HN 0.439 nan 8.310 nan 0.000 0.516 306 I N 1.750 122.320 120.570 0.000 0.000 2.145 306 I HA -0.109 4.061 4.170 -0.000 0.000 0.244 306 I C -0.606 175.522 176.117 0.018 0.000 1.075 306 I CA 1.184 62.480 61.300 -0.007 0.000 1.332 306 I CB -3.186 34.798 38.000 -0.027 0.000 1.033 306 I HN 0.499 nan 8.210 nan 0.000 0.410 307 P HA -0.152 nan 4.420 nan 0.000 0.216 307 P C 1.578 178.910 177.300 0.054 0.000 1.150 307 P CA 1.496 64.618 63.100 0.037 0.000 0.837 307 P CB -0.055 31.660 31.700 0.025 0.000 0.786 308 E N -0.740 119.487 120.200 0.045 0.000 2.107 308 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 308 E C 2.050 178.696 176.600 0.077 0.000 0.982 308 E CA 0.725 57.155 56.400 0.049 0.000 0.809 308 E CB -0.521 29.199 29.700 0.033 0.000 0.756 308 E HN 0.252 nan 8.360 nan 0.000 0.459 309 I N 0.904 121.526 120.570 0.086 0.000 2.208 309 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 309 I C 2.530 178.825 176.117 0.298 0.000 1.097 309 I CA 1.227 62.613 61.300 0.143 0.000 1.363 309 I CB -0.230 37.816 38.000 0.075 0.000 1.051 309 I HN 0.162 nan 8.210 nan 0.000 0.413 310 M N -0.382 119.371 119.600 0.254 0.000 2.175 310 M HA -0.219 4.261 4.480 -0.000 0.000 0.264 310 M C 2.423 178.888 176.300 0.275 0.000 1.063 310 M CA 1.541 57.075 55.300 0.391 0.000 1.119 310 M CB -0.456 32.275 32.600 0.219 0.000 1.377 310 M HN 0.279 nan 8.290 nan 0.000 0.415 311 Q N 0.699 120.583 119.800 0.140 0.000 2.079 311 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 311 Q C 1.983 177.990 176.000 0.013 0.000 0.974 311 Q CA 1.963 57.800 55.803 0.058 0.000 0.840 311 Q CB -0.186 28.575 28.738 0.038 0.000 0.898 311 Q HN 0.522 nan 8.270 nan 0.000 0.430 312 A N -0.134 122.711 122.820 0.042 0.000 1.940 312 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 312 A C 2.118 179.621 177.584 -0.135 0.000 1.176 312 A CA 1.795 53.822 52.037 -0.016 0.000 0.631 312 A CB -0.765 18.251 19.000 0.028 0.000 0.814 312 A HN 0.524 nan 8.150 nan 0.000 0.446 313 G N -2.560 106.100 108.800 -0.233 0.000 2.887 313 G HA2 0.383 4.343 3.960 -0.000 0.000 0.211 313 G HA3 0.383 4.343 3.960 -0.000 0.000 0.211 313 G C 1.075 175.475 174.900 -0.834 0.000 1.152 313 G CA 0.502 45.078 45.100 -0.873 0.000 0.769 313 G HN 1.640 nan 8.290 nan 0.000 0.541 314 G N -0.813 107.745 108.800 -0.402 0.000 2.160 314 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 314 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 314 G C 0.194 174.974 174.900 -0.199 0.000 1.022 314 G CA -0.183 44.762 45.100 -0.258 0.000 0.741 314 G HN 0.240 nan 8.290 nan 0.000 0.508 315 W N 0.347 121.651 121.300 0.007 0.000 2.272 315 W HA 0.475 5.135 4.660 -0.000 0.000 0.318 315 W C 1.465 177.982 176.519 -0.004 0.000 1.255 315 W CA 0.375 57.723 57.345 0.005 0.000 1.200 315 W CB 0.934 30.395 29.460 0.002 0.000 1.170 315 W HN 0.348 nan 8.180 nan 0.000 0.549 316 T N -1.954 112.730 114.554 0.217 0.000 3.000 316 T HA -0.017 4.333 4.350 -0.000 0.000 0.248 316 T C 0.462 175.219 174.700 0.095 0.000 1.034 316 T CA 0.025 62.198 62.100 0.121 0.000 1.060 316 T CB 0.162 69.075 68.868 0.074 0.000 0.983 316 T HN 0.242 nan 8.240 nan 0.000 0.482 317 N N 2.122 120.888 118.700 0.110 0.000 2.437 317 N HA 0.166 4.906 4.740 -0.000 0.000 0.243 317 N C 1.043 176.534 175.510 -0.031 0.000 1.041 317 N CA -0.066 53.006 53.050 0.036 0.000 0.940 317 N CB 1.579 40.085 38.487 0.032 0.000 1.133 317 N HN 0.057 nan 8.380 nan 0.000 0.506 318 V N 4.327 124.207 119.914 -0.056 0.000 2.568 318 V HA -0.187 3.933 4.120 -0.000 0.000 0.253 318 V C 1.474 177.447 176.094 -0.201 0.000 1.072 318 V CA 1.569 63.797 62.300 -0.120 0.000 1.084 318 V CB -0.349 31.427 31.823 -0.079 0.000 0.676 318 V HN 0.601 nan 8.190 nan 0.000 0.469 319 N N -0.102 118.495 118.700 -0.170 0.000 2.459 319 N HA 0.049 4.789 4.740 -0.000 0.000 0.181 319 N C 1.542 176.872 175.510 -0.300 0.000 1.046 319 N CA 1.263 54.196 53.050 -0.195 0.000 0.904 319 N CB -0.150 38.261 38.487 -0.127 0.000 0.964 319 N HN 0.520 nan 8.380 nan 0.000 0.444 320 I N -0.182 120.168 120.570 -0.366 0.000 2.286 320 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 320 I C 1.955 177.452 176.117 -1.035 0.000 1.104 320 I CA 0.581 61.538 61.300 -0.572 0.000 1.397 320 I CB -0.125 37.658 38.000 -0.360 0.000 1.072 320 I HN -0.121 nan 8.210 nan 0.000 0.417 321 V N 0.460 119.812 119.914 -0.936 0.000 2.261 321 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 321 V C 2.577 178.354 176.094 -0.528 0.000 1.047 321 V CA 1.519 63.276 62.300 -0.906 0.000 1.015 321 V CB -0.561 30.809 31.823 -0.755 0.000 0.642 321 V HN 0.354 nan 8.190 nan 0.000 0.446 322 M N 0.228 119.601 119.600 -0.379 0.000 2.144 322 M HA -0.215 4.265 4.480 -0.000 0.000 0.260 322 M C 1.973 178.147 176.300 -0.210 0.000 1.067 322 M CA 1.647 56.807 55.300 -0.233 0.000 1.095 322 M CB -1.873 30.622 32.600 -0.176 0.000 1.365 322 M HN 0.489 nan 8.290 nan 0.000 0.406 323 N N -0.857 117.665 118.700 -0.298 0.000 2.205 323 N HA -0.206 4.534 4.740 -0.000 0.000 0.186 323 N C 1.417 176.886 175.510 -0.069 0.000 1.015 323 N CA 1.045 53.966 53.050 -0.215 0.000 0.862 323 N CB -0.096 38.223 38.487 -0.280 0.000 0.986 323 N HN 0.282 nan 8.380 nan 0.000 0.429 324 Y N 0.611 120.823 120.300 -0.147 0.000 2.337 324 Y HA 0.066 4.616 4.550 -0.000 0.000 0.293 324 Y C 1.916 177.759 175.900 -0.095 0.000 1.123 324 Y CA 0.235 58.262 58.100 -0.122 0.000 1.201 324 Y CB -0.348 38.018 38.460 -0.156 0.000 1.011 324 Y HN 0.167 nan 8.280 nan 0.000 0.545 325 I N -1.297 119.294 120.570 0.035 0.000 4.082 325 I HA 0.221 4.391 4.170 -0.000 0.000 0.337 325 I C 2.004 178.112 176.117 -0.014 0.000 1.352 325 I CA 0.031 61.334 61.300 0.005 0.000 1.097 325 I CB -0.093 37.893 38.000 -0.022 0.000 1.048 325 I HN -0.080 nan 8.210 nan 0.000 0.393 326 R N 2.541 123.026 120.500 -0.024 0.000 2.237 326 R HA -0.102 4.238 4.340 -0.000 0.000 0.219 326 R C 0.761 177.051 176.300 -0.017 0.000 1.080 326 R CA 1.660 57.742 56.100 -0.031 0.000 0.995 326 R CB -0.790 29.484 30.300 -0.044 0.000 0.875 326 R HN 0.560 nan 8.270 nan 0.000 0.462 327 N N 0.956 119.652 118.700 -0.006 0.000 2.268 327 N HA 0.060 4.800 4.740 -0.000 0.000 0.204 327 N C 0.017 175.528 175.510 0.001 0.000 1.124 327 N CA -0.062 52.986 53.050 -0.002 0.000 0.838 327 N CB 0.051 38.539 38.487 0.002 0.000 0.994 327 N HN 0.198 nan 8.380 nan 0.000 0.489 328 L N 0.357 121.581 121.223 0.000 0.000 2.334 328 L HA 0.233 4.573 4.340 -0.000 0.000 0.277 328 L C 0.903 177.773 176.870 -0.000 0.000 1.075 328 L CA -0.600 54.242 54.840 0.003 0.000 0.804 328 L CB 1.044 43.107 42.059 0.005 0.000 1.174 328 L HN -0.022 nan 8.230 nan 0.000 0.438 329 D N 0.453 120.855 120.400 0.002 0.000 2.182 329 D HA -0.142 4.497 4.640 -0.000 0.000 0.201 329 D C 1.848 178.147 176.300 -0.001 0.000 0.986 329 D CA 1.726 55.726 54.000 0.001 0.000 0.847 329 D CB 0.259 41.061 40.800 0.003 0.000 0.942 329 D HN 0.682 nan 8.370 nan 0.000 0.467 330 S N 0.363 116.062 115.700 -0.001 0.000 2.515 330 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 330 S C 1.359 175.954 174.600 -0.008 0.000 0.987 330 S CA 0.506 58.704 58.200 -0.002 0.000 0.936 330 S CB 0.179 63.379 63.200 0.000 0.000 0.766 330 S HN 0.098 nan 8.310 nan 0.000 0.528 331 E N 1.697 121.891 120.200 -0.010 0.000 2.476 331 E HA 0.082 4.432 4.350 -0.000 0.000 0.196 331 E C 1.508 178.098 176.600 -0.017 0.000 1.029 331 E CA 0.684 57.074 56.400 -0.017 0.000 0.896 331 E CB -0.120 29.566 29.700 -0.023 0.000 1.012 331 E HN 0.825 nan 8.360 nan 0.000 0.475 332 T N -1.518 113.029 114.554 -0.012 0.000 2.977 332 T HA 0.138 4.488 4.350 -0.000 0.000 0.271 332 T C 1.156 175.848 174.700 -0.013 0.000 1.105 332 T CA 0.614 62.707 62.100 -0.012 0.000 1.116 332 T CB -0.048 68.816 68.868 -0.008 0.000 0.878 332 T HN 0.263 nan 8.240 nan 0.000 0.509 333 G N 0.112 108.904 108.800 -0.013 0.000 2.661 333 G HA2 0.236 4.196 3.960 -0.000 0.000 0.685 333 G HA3 0.236 4.196 3.960 -0.000 0.000 0.685 333 G C 0.612 175.506 174.900 -0.010 0.000 1.298 333 G CA -0.367 44.724 45.100 -0.013 0.000 0.855 333 G HN 0.840 nan 8.290 nan 0.000 0.560 334 A N -0.698 122.116 122.820 -0.010 0.000 1.968 334 A HA 0.229 4.549 4.320 -0.000 0.000 0.217 334 A C 2.519 180.098 177.584 -0.007 0.000 1.169 334 A CA 2.503 54.535 52.037 -0.008 0.000 0.638 334 A CB -0.314 18.681 19.000 -0.009 0.000 0.812 334 A HN 0.755 nan 8.150 nan 0.000 0.446 335 M N -0.286 119.309 119.600 -0.008 0.000 2.229 335 M HA -0.065 4.415 4.480 -0.000 0.000 0.264 335 M C 2.114 178.411 176.300 -0.006 0.000 1.063 335 M CA 1.108 56.404 55.300 -0.007 0.000 1.114 335 M CB -1.212 31.383 32.600 -0.008 0.000 1.387 335 M HN 0.235 nan 8.290 nan 0.000 0.420 336 V N -0.075 119.835 119.914 -0.007 0.000 2.358 336 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 336 V C 2.502 178.594 176.094 -0.004 0.000 1.047 336 V CA 1.509 63.806 62.300 -0.005 0.000 1.035 336 V CB -0.621 31.198 31.823 -0.006 0.000 0.658 336 V HN 0.427 nan 8.190 nan 0.000 0.452 337 R N -0.617 119.880 120.500 -0.005 0.000 2.081 337 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 337 R C 2.245 178.543 176.300 -0.003 0.000 1.131 337 R CA 1.295 57.393 56.100 -0.004 0.000 0.960 337 R CB -0.530 29.767 30.300 -0.004 0.000 0.856 337 R HN 0.315 nan 8.270 nan 0.000 0.436 338 L N 0.672 121.893 121.223 -0.004 0.000 2.046 338 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 338 L C 2.256 179.124 176.870 -0.003 0.000 1.077 338 L CA 1.564 56.401 54.840 -0.004 0.000 0.747 338 L CB -0.448 41.608 42.059 -0.004 0.000 0.896 338 L HN 0.146 nan 8.230 nan 0.000 0.432 339 L N -1.252 119.969 121.223 -0.003 0.000 2.156 339 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 339 L C 1.860 178.729 176.870 -0.002 0.000 1.095 339 L CA 0.918 55.757 54.840 -0.003 0.000 0.770 339 L CB -0.242 41.815 42.059 -0.004 0.000 0.914 339 L HN 0.296 nan 8.230 nan 0.000 0.439 340 E N -0.668 119.531 120.200 -0.002 0.000 2.465 340 E HA 0.032 4.382 4.350 -0.000 0.000 0.191 340 E C -0.443 176.157 176.600 -0.001 0.000 1.053 340 E CA -0.067 56.332 56.400 -0.002 0.000 0.869 340 E CB 0.336 30.035 29.700 -0.002 0.000 0.977 340 E HN 0.438 nan 8.360 nan 0.000 0.483 341 D N 0.000 120.399 120.400 -0.002 0.000 6.856 341 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 341 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683