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 3fgb_1_A DATA FIRST_RESID 35 DATA SEQUENCE DLTXIVGTYT SGDSKGLYSF RFNEENGTAT ALSEAEVENP SYLVPSADGK DATA SEQUENCE FIYAVSEFSN EQAAANAFAF NKEEGTFRLL NTQKTGGEDP CYIITNGSNV DATA SEQUENCE VTANYSGGSI SVFPIDKDGS LLPASEVVKF KGSGADKERQ EKPHLHCVRI DATA SEQUENCE TPDGKYLFAD DLGTDQIHKF IVNPNAKADN EDVFLKEGSP ASYKVEAGSG DATA SEQUENCE PRHLTFAPNG SYAYLINELS GTVIAFEYND GELKEIQTIA ADTVGAKGSG DATA SEQUENCE DIHISPDGKF LYASNRLKAD GLAIFSIHPE NGXLTKVGYQ LTGIHPRNFI DATA SEQUENCE ITPNGKYLLV ACRDSNVIQV YERDTDTGLL TDIRKDIKVD KPVCIKFVP 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 35 D HA 0.000 nan 4.640 nan 0.000 0.175 35 D C 0.000 176.319 176.300 0.032 0.000 2.045 35 D CA 0.000 54.004 54.000 0.006 0.000 0.868 35 D CB 0.000 40.804 40.800 0.007 0.000 0.688 36 L N 0.148 121.399 121.223 0.047 0.000 2.439 36 L HA 0.662 5.002 4.340 -0.001 0.000 0.259 36 L C 0.964 177.940 176.870 0.176 0.000 1.129 36 L CA -0.253 54.618 54.840 0.053 0.000 0.803 36 L CB 0.893 42.878 42.059 -0.124 0.000 1.161 36 L HN 0.223 nan 8.230 nan 0.000 0.462 40 V N 3.749 123.718 119.914 0.092 0.000 2.487 40 V HA 0.819 4.938 4.120 -0.001 0.000 0.298 40 V C 0.547 176.644 176.094 0.004 0.000 1.028 40 V CA -0.476 61.850 62.300 0.043 0.000 0.860 40 V CB 1.942 33.875 31.823 0.184 0.000 0.991 40 V HN 0.931 nan 8.190 nan 0.000 0.427 41 G N 2.596 111.335 108.800 -0.101 0.000 2.412 41 G HA2 0.752 4.711 3.960 -0.001 0.000 0.318 41 G HA3 0.752 4.711 3.960 -0.001 0.000 0.318 41 G C -0.206 174.629 174.900 -0.109 0.000 1.146 41 G CA -0.016 45.000 45.100 -0.141 0.000 0.882 41 G HN 0.847 nan 8.290 nan 0.000 0.501 42 T N -2.141 112.340 114.554 -0.122 0.000 2.812 42 T HA 0.581 4.931 4.350 -0.001 0.000 0.294 42 T C -1.472 173.112 174.700 -0.194 0.000 1.159 42 T CA -0.817 61.225 62.100 -0.098 0.000 1.008 42 T CB 1.557 70.467 68.868 0.070 0.000 1.289 42 T HN 0.296 nan 8.240 nan 0.000 0.514 43 Y N 1.236 121.534 120.300 -0.003 0.000 2.328 43 Y HA 0.458 5.008 4.550 -0.001 0.000 0.337 43 Y C 1.632 177.523 175.900 -0.015 0.000 1.008 43 Y CA -0.714 57.365 58.100 -0.034 0.000 1.129 43 Y CB 1.736 40.173 38.460 -0.038 0.000 1.185 43 Y HN 0.926 nan 8.280 nan 0.000 0.476 44 T N -2.842 111.795 114.554 0.138 0.000 3.244 44 T HA 0.019 4.369 4.350 -0.001 0.000 0.254 44 T C 1.392 176.146 174.700 0.090 0.000 1.024 44 T CA 0.373 62.530 62.100 0.094 0.000 0.920 44 T CB -0.349 68.553 68.868 0.058 0.000 1.042 44 T HN 0.569 nan 8.240 nan 0.000 0.572 45 S N 0.257 116.010 115.700 0.088 0.000 2.428 45 S HA 0.209 4.678 4.470 -0.001 0.000 0.230 45 S C 1.554 176.185 174.600 0.052 0.000 1.014 45 S CA 0.372 58.609 58.200 0.062 0.000 0.957 45 S CB -0.556 62.662 63.200 0.030 0.000 0.784 45 S HN 0.648 nan 8.310 nan 0.000 0.499 46 G N 1.039 109.873 108.800 0.056 0.000 3.329 46 G HA2 0.408 4.367 3.960 -0.001 0.000 0.180 46 G HA3 0.408 4.367 3.960 -0.001 0.000 0.180 46 G C 0.946 175.877 174.900 0.053 0.000 1.640 46 G CA 0.397 45.525 45.100 0.046 0.000 1.018 46 G HN 0.355 nan 8.290 nan 0.000 0.581 47 D N -0.266 120.165 120.400 0.051 0.000 2.183 47 D HA 0.206 4.845 4.640 -0.001 0.000 0.203 47 D C 1.646 178.001 176.300 0.092 0.000 0.969 47 D CA 1.189 55.223 54.000 0.056 0.000 0.842 47 D CB -0.266 40.556 40.800 0.038 0.000 0.957 47 D HN 0.322 nan 8.370 nan 0.000 0.484 48 S N 0.075 115.845 115.700 0.116 0.000 2.560 48 S HA 0.212 4.682 4.470 -0.001 0.000 0.284 48 S C 1.052 175.741 174.600 0.147 0.000 1.327 48 S CA -0.220 58.106 58.200 0.209 0.000 1.055 48 S CB 1.310 64.647 63.200 0.228 0.000 0.868 48 S HN 0.404 nan 8.310 nan 0.000 0.506 49 K N 1.356 121.832 120.400 0.128 0.000 2.353 49 K HA 0.247 4.566 4.320 -0.001 0.000 0.195 49 K C 1.187 177.697 176.600 -0.150 0.000 1.031 49 K CA 0.434 56.705 56.287 -0.026 0.000 1.079 49 K CB 0.740 33.205 32.500 -0.059 0.000 0.857 49 K HN 0.831 nan 8.250 nan 0.000 0.535 50 G N 1.182 109.847 108.800 -0.225 0.000 2.011 50 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.054 50 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.054 50 G C -1.267 173.350 174.900 -0.471 0.000 0.853 50 G CA -0.856 44.063 45.100 -0.301 0.000 1.135 50 G HN 0.008 nan 8.290 nan 0.000 0.372 51 L N 0.748 121.534 121.223 -0.728 0.000 2.379 51 L HA 0.749 5.089 4.340 -0.001 0.000 0.269 51 L C -0.900 175.376 176.870 -0.989 0.000 1.084 51 L CA -0.810 53.562 54.840 -0.780 0.000 0.802 51 L CB 1.297 42.706 42.059 -1.084 0.000 1.175 51 L HN 0.483 nan 8.230 nan 0.000 0.448 52 Y N -0.052 120.133 120.300 -0.192 0.000 2.386 52 Y HA 0.346 4.896 4.550 -0.001 0.000 0.334 52 Y C -0.031 175.929 175.900 0.099 0.000 1.002 52 Y CA -0.874 57.184 58.100 -0.070 0.000 1.068 52 Y CB 2.292 40.770 38.460 0.030 0.000 1.203 52 Y HN 0.522 nan 8.280 nan 0.000 0.443 53 S N 2.479 118.292 115.700 0.189 0.000 2.549 53 S HA 0.908 5.378 4.470 -0.001 0.000 0.297 53 S C -1.159 173.361 174.600 -0.133 0.000 1.115 53 S CA -0.542 57.777 58.200 0.199 0.000 1.059 53 S CB 1.311 64.653 63.200 0.237 0.000 1.046 53 S HN 0.359 nan 8.310 nan 0.000 0.506 54 F N -0.212 119.845 119.950 0.178 0.000 2.664 54 F HA 0.622 5.148 4.527 -0.001 0.000 0.317 54 F C 0.185 176.089 175.800 0.173 0.000 1.108 54 F CA -1.159 56.938 58.000 0.162 0.000 0.957 54 F CB 1.392 40.494 39.000 0.169 0.000 1.365 54 F HN 0.340 nan 8.300 nan 0.000 0.475 55 R N 1.022 121.739 120.500 0.362 0.000 2.407 55 R HA 0.513 4.852 4.340 -0.001 0.000 0.303 55 R C -1.720 174.762 176.300 0.303 0.000 0.981 55 R CA -0.638 55.613 56.100 0.251 0.000 0.905 55 R CB 1.404 31.782 30.300 0.131 0.000 1.099 55 R HN 0.652 nan 8.270 nan 0.000 0.459 56 F N 2.424 122.440 119.950 0.110 0.000 2.539 56 F HA 0.268 4.795 4.527 -0.001 0.000 0.328 56 F C -0.120 175.668 175.800 -0.020 0.000 1.148 56 F CA -0.843 57.188 58.000 0.052 0.000 0.940 56 F CB 1.378 40.453 39.000 0.125 0.000 1.194 56 F HN 0.309 nan 8.300 nan 0.000 0.438 57 N N 5.002 123.365 118.700 -0.562 0.000 2.415 57 N HA 0.012 4.752 4.740 -0.001 0.000 0.250 57 N C 0.653 175.906 175.510 -0.429 0.000 1.127 57 N CA 0.063 52.888 53.050 -0.375 0.000 0.945 57 N CB 0.727 39.019 38.487 -0.325 0.000 1.196 57 N HN 0.881 nan 8.380 nan 0.000 0.499 58 E N 1.849 122.007 120.200 -0.069 0.000 2.512 58 E HA -0.033 4.317 4.350 -0.001 0.000 0.195 58 E C -0.072 176.692 176.600 0.274 0.000 1.083 58 E CA 0.583 57.090 56.400 0.179 0.000 0.873 58 E CB 0.239 30.038 29.700 0.165 0.000 0.897 58 E HN 0.378 nan 8.360 nan 0.000 0.514 59 E N 1.148 121.422 120.200 0.124 0.000 2.389 59 E HA 0.006 4.356 4.350 -0.001 0.000 0.199 59 E C 0.996 177.715 176.600 0.197 0.000 0.978 59 E CA 0.769 57.261 56.400 0.154 0.000 0.912 59 E CB 0.214 29.941 29.700 0.045 0.000 0.907 59 E HN 0.712 nan 8.360 nan 0.000 0.494 60 N N -1.617 117.105 118.700 0.035 0.000 2.118 60 N HA 0.108 4.847 4.740 -0.001 0.000 0.226 60 N C 0.969 176.281 175.510 -0.329 0.000 1.305 60 N CA 0.451 53.484 53.050 -0.030 0.000 0.890 60 N CB 1.250 39.697 38.487 -0.066 0.000 1.118 60 N HN 0.023 nan 8.380 nan 0.000 0.511 61 G N 0.739 109.082 108.800 -0.762 0.000 2.168 61 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.257 61 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.257 61 G C -0.126 174.261 174.900 -0.854 0.000 0.997 61 G CA 0.787 45.221 45.100 -1.110 0.000 0.708 61 G HN 0.412 nan 8.290 nan 0.000 0.520 62 T N 0.727 114.847 114.554 -0.724 0.000 2.845 62 T HA 0.668 5.018 4.350 -0.001 0.000 0.288 62 T C 0.443 174.841 174.700 -0.503 0.000 0.980 62 T CA 0.573 62.403 62.100 -0.451 0.000 1.071 62 T CB 1.636 70.346 68.868 -0.264 0.000 0.941 62 T HN 1.298 nan 8.240 nan 0.000 0.487 63 A N 2.735 125.433 122.820 -0.203 0.000 2.342 63 A HA 0.754 5.073 4.320 -0.001 0.000 0.323 63 A C 0.253 177.908 177.584 0.117 0.000 1.125 63 A CA -0.876 51.179 52.037 0.030 0.000 0.785 63 A CB 0.877 19.982 19.000 0.176 0.000 1.221 63 A HN 0.803 nan 8.150 nan 0.000 0.463 64 T N 0.098 114.773 114.554 0.201 0.000 2.809 64 T HA 0.692 5.042 4.350 -0.001 0.000 0.284 64 T C 0.090 174.949 174.700 0.265 0.000 0.992 64 T CA 0.029 62.237 62.100 0.180 0.000 0.957 64 T CB 1.203 70.121 68.868 0.084 0.000 0.942 64 T HN 1.535 nan 8.240 nan 0.000 0.439 65 A N 3.822 126.771 122.820 0.216 0.000 2.498 65 A HA 0.607 4.927 4.320 -0.001 0.000 0.239 65 A C 0.529 178.058 177.584 -0.093 0.000 1.068 65 A CA -0.406 51.600 52.037 -0.053 0.000 0.766 65 A CB -0.055 18.907 19.000 -0.064 0.000 1.003 65 A HN 0.980 nan 8.150 nan 0.000 0.497 66 L N 0.910 122.014 121.223 -0.197 0.000 3.405 66 L HA 0.307 4.647 4.340 -0.001 0.000 0.176 66 L C 0.982 177.818 176.870 -0.057 0.000 1.340 66 L CA 0.138 54.930 54.840 -0.080 0.000 0.975 66 L CB -0.222 41.816 42.059 -0.034 0.000 1.509 66 L HN 0.689 nan 8.230 nan 0.000 0.646 67 S N -1.542 114.153 115.700 -0.008 0.000 2.900 67 S HA 0.539 5.009 4.470 -0.001 0.000 0.320 67 S C -1.450 173.221 174.600 0.118 0.000 1.130 67 S CA -0.678 57.566 58.200 0.073 0.000 0.863 67 S CB 2.204 65.480 63.200 0.125 0.000 1.295 67 S HN 0.394 nan 8.310 nan 0.000 0.596 68 E N -0.827 119.406 120.200 0.055 0.000 2.430 68 E HA 0.755 5.105 4.350 -0.001 0.000 0.279 68 E C -1.703 174.644 176.600 -0.421 0.000 1.003 68 E CA -1.389 54.831 56.400 -0.300 0.000 0.801 68 E CB 1.779 31.268 29.700 -0.351 0.000 1.313 68 E HN 0.633 nan 8.360 nan 0.000 0.459 69 A N 1.364 123.688 122.820 -0.828 0.000 2.381 69 A HA 0.422 4.741 4.320 -0.001 0.000 0.299 69 A C -1.012 176.293 177.584 -0.465 0.000 1.049 69 A CA -0.688 50.958 52.037 -0.652 0.000 0.715 69 A CB 1.519 19.810 19.000 -1.181 0.000 1.222 69 A HN 0.698 nan 8.150 nan 0.000 0.428 70 E N 1.851 121.930 120.200 -0.202 0.000 2.129 70 E HA 0.456 4.806 4.350 -0.001 0.000 0.283 70 E C -1.063 175.527 176.600 -0.017 0.000 1.080 70 E CA -0.125 56.205 56.400 -0.117 0.000 0.867 70 E CB 0.807 30.478 29.700 -0.048 0.000 1.056 70 E HN 0.688 nan 8.360 nan 0.000 0.404 71 V N 4.052 123.946 119.914 -0.033 0.000 2.969 71 V HA 0.234 4.353 4.120 -0.001 0.000 0.304 71 V C -1.335 174.776 176.094 0.028 0.000 1.192 71 V CA -0.719 61.616 62.300 0.059 0.000 0.962 71 V CB 2.179 34.096 31.823 0.155 0.000 1.045 71 V HN 0.778 nan 8.190 nan 0.000 0.428 72 E N 3.826 124.082 120.200 0.094 0.000 2.313 72 E HA 0.319 4.668 4.350 -0.001 0.000 0.276 72 E C 0.094 176.655 176.600 -0.065 0.000 1.031 72 E CA 0.003 56.453 56.400 0.083 0.000 0.857 72 E CB 0.336 30.223 29.700 0.312 0.000 1.040 72 E HN 0.784 nan 8.360 nan 0.000 0.408 73 N N 2.032 120.660 118.700 -0.120 0.000 2.699 73 N HA -0.144 4.595 4.740 -0.001 0.000 0.256 73 N C -2.368 173.042 175.510 -0.168 0.000 0.993 73 N CA -0.303 52.648 53.050 -0.166 0.000 0.759 73 N CB -0.472 37.813 38.487 -0.337 0.000 0.906 73 N HN 0.361 nan 8.380 nan 0.000 0.541 74 P HA 0.030 nan 4.420 nan 0.000 0.230 74 P C 0.537 177.727 177.300 -0.183 0.000 1.791 74 P CA 0.087 63.112 63.100 -0.125 0.000 1.020 74 P CB 1.156 32.772 31.700 -0.139 0.000 1.977 75 S N 1.859 117.438 115.700 -0.202 0.000 2.383 75 S HA -0.138 4.331 4.470 -0.001 0.000 0.229 75 S C 0.385 174.961 174.600 -0.040 0.000 1.030 75 S CA 1.197 59.244 58.200 -0.256 0.000 1.002 75 S CB -0.391 62.717 63.200 -0.154 0.000 0.829 75 S HN 0.366 nan 8.310 nan 0.000 0.467 76 Y N -0.515 119.715 120.300 -0.117 0.000 2.562 76 Y HA 0.578 5.127 4.550 -0.001 0.000 0.345 76 Y C -1.085 174.751 175.900 -0.106 0.000 1.045 76 Y CA -1.384 56.646 58.100 -0.118 0.000 1.028 76 Y CB 1.563 39.952 38.460 -0.120 0.000 1.297 76 Y HN 0.236 nan 8.280 nan 0.000 0.463 77 L N 2.036 123.062 121.223 -0.327 0.000 2.671 77 L HA 0.959 5.299 4.340 -0.001 0.000 0.259 77 L C -2.084 174.691 176.870 -0.158 0.000 1.021 77 L CA -1.144 53.608 54.840 -0.148 0.000 0.871 77 L CB 1.929 43.884 42.059 -0.173 0.000 1.472 77 L HN 0.443 nan 8.230 nan 0.000 0.410 78 V N 1.505 121.414 119.914 -0.007 0.000 2.752 78 V HA 0.730 4.849 4.120 -0.001 0.000 0.302 78 V C -2.662 173.481 176.094 0.082 0.000 1.133 78 V CA -1.130 61.189 62.300 0.032 0.000 0.919 78 V CB 2.785 34.678 31.823 0.116 0.000 1.026 78 V HN 0.903 nan 8.190 nan 0.000 0.429 79 P HA 0.347 nan 4.420 nan 0.000 0.279 79 P C -0.313 177.072 177.300 0.143 0.000 1.252 79 P CA -0.125 62.992 63.100 0.029 0.000 0.811 79 P CB 1.462 33.136 31.700 -0.043 0.000 1.035 80 S N 0.237 116.051 115.700 0.190 0.000 2.600 80 S HA 0.310 4.780 4.470 -0.001 0.000 0.265 80 S C 1.602 176.308 174.600 0.178 0.000 1.325 80 S CA 0.001 58.358 58.200 0.261 0.000 1.002 80 S CB 0.166 63.595 63.200 0.382 0.000 0.921 80 S HN 0.553 nan 8.310 nan 0.000 0.554 81 A N 1.114 124.032 122.820 0.164 0.000 1.978 81 A HA -0.129 4.190 4.320 -0.001 0.000 0.220 81 A C 1.643 179.295 177.584 0.113 0.000 1.170 81 A CA 1.787 53.898 52.037 0.124 0.000 0.636 81 A CB -1.134 17.931 19.000 0.109 0.000 0.810 81 A HN 0.978 nan 8.150 nan 0.000 0.448 82 D N -2.524 117.952 120.400 0.127 0.000 2.349 82 D HA 0.280 4.920 4.640 -0.001 0.000 0.215 82 D C 1.180 177.531 176.300 0.085 0.000 1.016 82 D CA 0.848 54.907 54.000 0.099 0.000 0.870 82 D CB -0.661 40.200 40.800 0.102 0.000 0.917 82 D HN 0.780 nan 8.370 nan 0.000 0.524 83 G N 0.717 109.580 108.800 0.105 0.000 2.153 83 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.252 83 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.252 83 G C 1.082 176.033 174.900 0.084 0.000 0.994 83 G CA 0.458 45.623 45.100 0.107 0.000 0.698 83 G HN 0.329 nan 8.290 nan 0.000 0.521 84 K N -1.146 119.236 120.400 -0.031 0.000 2.400 84 K HA 0.331 4.650 4.320 -0.001 0.000 0.194 84 K C 0.258 176.398 176.600 -0.767 0.000 1.033 84 K CA 0.594 56.654 56.287 -0.378 0.000 1.021 84 K CB 0.256 32.461 32.500 -0.491 0.000 0.808 84 K HN 0.458 nan 8.250 nan 0.000 0.505 85 F N -0.273 119.702 119.950 0.042 0.000 2.626 85 F HA 0.490 5.016 4.527 -0.001 0.000 0.311 85 F C -0.265 175.398 175.800 -0.229 0.000 1.088 85 F CA -1.034 56.904 58.000 -0.104 0.000 0.949 85 F CB 1.587 40.466 39.000 -0.202 0.000 1.322 85 F HN -0.337 nan 8.300 nan 0.000 0.461 86 I N 1.943 122.419 120.570 -0.158 0.000 2.534 86 I HA 0.332 4.502 4.170 -0.001 0.000 0.288 86 I C -1.607 174.337 176.117 -0.288 0.000 1.077 86 I CA -0.780 60.407 61.300 -0.188 0.000 1.051 86 I CB 2.094 40.030 38.000 -0.108 0.000 1.234 86 I HN 0.445 nan 8.210 nan 0.000 0.425 87 Y N 4.657 125.045 120.300 0.147 0.000 2.335 87 Y HA 0.749 5.298 4.550 -0.001 0.000 0.338 87 Y C 0.261 176.211 175.900 0.084 0.000 0.977 87 Y CA -0.760 57.408 58.100 0.114 0.000 1.114 87 Y CB 1.938 40.429 38.460 0.051 0.000 1.182 87 Y HN 0.557 nan 8.280 nan 0.000 0.463 88 A N 2.605 125.560 122.820 0.226 0.000 2.414 88 A HA 0.780 5.099 4.320 -0.001 0.000 0.306 88 A C -0.485 177.167 177.584 0.112 0.000 1.054 88 A CA -0.794 51.323 52.037 0.133 0.000 0.724 88 A CB 0.776 19.831 19.000 0.091 0.000 1.267 88 A HN 0.741 nan 8.150 nan 0.000 0.418 89 V N -0.107 119.861 119.914 0.091 0.000 3.385 89 V HA 0.759 4.879 4.120 -0.001 0.000 0.301 89 V C 0.273 176.400 176.094 0.056 0.000 1.082 89 V CA -0.120 62.231 62.300 0.084 0.000 1.085 89 V CB 1.447 33.337 31.823 0.112 0.000 1.152 89 V HN 0.803 nan 8.190 nan 0.000 0.465 90 S N 0.958 116.698 115.700 0.067 0.000 2.395 90 S HA 0.289 4.758 4.470 -0.001 0.000 0.207 90 S C -0.287 174.302 174.600 -0.018 0.000 1.454 90 S CA -0.395 57.822 58.200 0.028 0.000 1.211 90 S CB 0.121 63.429 63.200 0.182 0.000 1.093 90 S HN 0.938 nan 8.310 nan 0.000 0.472 91 E N 3.047 123.175 120.200 -0.120 0.000 2.161 91 E HA 0.186 4.536 4.350 -0.001 0.000 0.263 91 E C -1.238 175.217 176.600 -0.243 0.000 1.185 91 E CA 0.382 56.745 56.400 -0.061 0.000 0.938 91 E CB 0.232 29.959 29.700 0.045 0.000 1.023 91 E HN 0.308 nan 8.360 nan 0.000 0.433 92 F N 0.969 120.990 119.950 0.118 0.000 2.576 92 F HA 0.145 4.671 4.527 -0.001 0.000 0.313 92 F C 0.853 176.708 175.800 0.092 0.000 1.078 92 F CA -0.937 57.119 58.000 0.094 0.000 0.921 92 F CB 2.135 41.182 39.000 0.079 0.000 1.232 92 F HN 0.334 nan 8.300 nan 0.000 0.459 93 S N 0.597 116.476 115.700 0.299 0.000 2.763 93 S HA 0.223 4.692 4.470 -0.001 0.000 0.237 93 S C -0.149 174.550 174.600 0.166 0.000 0.966 93 S CA -0.275 58.044 58.200 0.199 0.000 1.017 93 S CB -1.282 62.008 63.200 0.151 0.000 0.780 93 S HN 0.696 nan 8.310 nan 0.000 0.476 94 N N 0.374 119.180 118.700 0.176 0.000 3.479 94 N HA 0.175 4.915 4.740 -0.001 0.000 0.336 94 N C 0.347 175.910 175.510 0.087 0.000 1.623 94 N CA -0.602 52.506 53.050 0.097 0.000 0.759 94 N CB 0.029 38.539 38.487 0.037 0.000 2.016 94 N HN 0.008 nan 8.380 nan 0.000 0.637 95 E N -0.540 119.682 120.200 0.037 0.000 2.516 95 E HA -0.095 4.255 4.350 -0.001 0.000 0.199 95 E C 0.369 176.984 176.600 0.025 0.000 1.069 95 E CA 0.887 57.308 56.400 0.035 0.000 0.876 95 E CB -0.343 29.365 29.700 0.014 0.000 0.843 95 E HN 0.701 nan 8.360 nan 0.000 0.530 96 Q N 0.328 120.124 119.800 -0.008 0.000 2.424 96 Q HA 0.244 4.583 4.340 -0.001 0.000 0.204 96 Q C 0.506 176.615 176.000 0.182 0.000 0.933 96 Q CA 0.343 56.119 55.803 -0.044 0.000 0.929 96 Q CB 0.403 28.869 28.738 -0.454 0.000 1.037 96 Q HN 0.335 nan 8.270 nan 0.000 0.511 97 A N 1.092 124.064 122.820 0.253 0.000 2.580 97 A HA 0.350 4.670 4.320 -0.001 0.000 0.244 97 A C 0.033 177.751 177.584 0.223 0.000 1.045 97 A CA 0.880 53.090 52.037 0.289 0.000 0.761 97 A CB -0.092 19.048 19.000 0.233 0.000 0.962 97 A HN 0.333 nan 8.150 nan 0.000 0.512 98 A N 1.518 124.463 122.820 0.208 0.000 2.557 98 A HA 0.886 5.206 4.320 -0.001 0.000 0.292 98 A C -0.402 177.217 177.584 0.057 0.000 1.139 98 A CA -0.071 52.047 52.037 0.135 0.000 0.665 98 A CB 0.666 19.726 19.000 0.099 0.000 1.285 98 A HN 2.475 nan 8.150 nan 0.000 0.433 99 A N 0.910 123.660 122.820 -0.117 0.000 2.343 99 A HA 0.720 5.040 4.320 -0.001 0.000 0.316 99 A C -0.888 176.578 177.584 -0.196 0.000 1.104 99 A CA -0.712 51.185 52.037 -0.234 0.000 0.768 99 A CB 0.697 19.265 19.000 -0.721 0.000 1.213 99 A HN 0.667 nan 8.150 nan 0.000 0.456 100 N N 0.963 119.631 118.700 -0.053 0.000 2.405 100 N HA 0.595 5.334 4.740 -0.001 0.000 0.299 100 N C -0.673 174.836 175.510 -0.003 0.000 1.075 100 N CA -0.229 52.779 53.050 -0.071 0.000 0.884 100 N CB 2.242 40.721 38.487 -0.012 0.000 1.194 100 N HN 0.750 nan 8.380 nan 0.000 0.491 101 A N 2.159 124.900 122.820 -0.131 0.000 2.287 101 A HA 0.695 5.015 4.320 -0.001 0.000 0.317 101 A C -1.176 176.258 177.584 -0.250 0.000 1.220 101 A CA -0.487 51.529 52.037 -0.036 0.000 0.835 101 A CB 0.094 19.157 19.000 0.105 0.000 1.180 101 A HN 0.556 nan 8.150 nan 0.000 0.500 102 F N 1.489 121.406 119.950 -0.054 0.000 2.520 102 F HA 0.623 5.149 4.527 -0.001 0.000 0.322 102 F C 0.698 176.575 175.800 0.129 0.000 1.103 102 F CA -0.308 57.731 58.000 0.065 0.000 0.926 102 F CB 2.266 41.340 39.000 0.123 0.000 1.154 102 F HN 0.708 nan 8.300 nan 0.000 0.453 103 A N 3.328 126.351 122.820 0.338 0.000 2.327 103 A HA 0.631 4.951 4.320 -0.001 0.000 0.283 103 A C -1.548 176.100 177.584 0.108 0.000 1.127 103 A CA -0.219 51.890 52.037 0.120 0.000 0.810 103 A CB 0.264 19.308 19.000 0.074 0.000 1.066 103 A HN 0.610 nan 8.150 nan 0.000 0.492 104 F N 2.915 122.697 119.950 -0.280 0.000 2.536 104 F HA 0.411 4.938 4.527 -0.001 0.000 0.322 104 F C -0.431 175.187 175.800 -0.305 0.000 1.144 104 F CA -1.028 56.790 58.000 -0.302 0.000 0.924 104 F CB 1.667 40.479 39.000 -0.313 0.000 1.181 104 F HN 0.542 nan 8.300 nan 0.000 0.438 105 N N 5.834 123.963 118.700 -0.951 0.000 2.589 105 N HA 0.112 4.851 4.740 -0.001 0.000 0.232 105 N C 0.662 175.504 175.510 -1.112 0.000 1.015 105 N CA -0.171 52.422 53.050 -0.762 0.000 0.931 105 N CB 1.037 39.248 38.487 -0.460 0.000 1.150 105 N HN 0.886 nan 8.380 nan 0.000 0.512 106 K N 2.088 121.904 120.400 -0.973 0.000 2.288 106 K HA -0.021 4.298 4.320 -0.001 0.000 0.201 106 K C 0.653 177.053 176.600 -0.332 0.000 1.048 106 K CA 1.208 57.094 56.287 -0.669 0.000 0.956 106 K CB 0.283 32.718 32.500 -0.107 0.000 0.746 106 K HN 0.194 nan 8.250 nan 0.000 0.461 107 E N 1.321 121.353 120.200 -0.280 0.000 2.150 107 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 107 E C 1.367 177.860 176.600 -0.178 0.000 0.985 107 E CA 1.453 57.748 56.400 -0.174 0.000 0.814 107 E CB 0.116 29.732 29.700 -0.140 0.000 0.752 107 E HN 0.529 nan 8.360 nan 0.000 0.466 108 E N -1.291 118.759 120.200 -0.250 0.000 2.364 108 E HA 0.152 4.502 4.350 -0.001 0.000 0.196 108 E C 0.899 177.358 176.600 -0.235 0.000 0.990 108 E CA 0.384 56.659 56.400 -0.208 0.000 0.886 108 E CB 0.557 30.136 29.700 -0.202 0.000 0.866 108 E HN 0.267 nan 8.360 nan 0.000 0.493 109 G N 2.528 111.092 108.800 -0.393 0.000 2.147 109 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.244 109 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.244 109 G C 0.378 175.057 174.900 -0.369 0.000 1.005 109 G CA 0.663 45.547 45.100 -0.360 0.000 0.713 109 G HN 0.347 nan 8.290 nan 0.000 0.515 110 T N -1.711 112.559 114.554 -0.472 0.000 2.929 110 T HA 0.765 5.114 4.350 -0.001 0.000 0.284 110 T C -0.137 174.374 174.700 -0.315 0.000 1.014 110 T CA -0.867 61.076 62.100 -0.262 0.000 1.051 110 T CB 1.974 70.759 68.868 -0.137 0.000 1.028 110 T HN 0.315 nan 8.240 nan 0.000 0.485 111 F N 0.433 120.398 119.950 0.026 0.000 2.458 111 F HA 0.671 5.197 4.527 -0.001 0.000 0.330 111 F C 0.827 176.717 175.800 0.151 0.000 1.082 111 F CA -1.148 56.916 58.000 0.106 0.000 0.995 111 F CB 1.967 40.924 39.000 -0.073 0.000 1.170 111 F HN 0.485 nan 8.300 nan 0.000 0.478 112 R N 3.180 123.952 120.500 0.454 0.000 2.539 112 R HA 0.420 4.759 4.340 -0.001 0.000 0.295 112 R C -1.705 174.783 176.300 0.314 0.000 1.138 112 R CA -0.942 55.340 56.100 0.304 0.000 0.936 112 R CB 1.082 31.468 30.300 0.144 0.000 1.182 112 R HN 0.726 nan 8.270 nan 0.000 0.459 113 L N 5.568 126.912 121.223 0.201 0.000 2.513 113 L HA 0.092 4.432 4.340 -0.001 0.000 0.272 113 L C 0.068 176.840 176.870 -0.165 0.000 1.187 113 L CA 0.643 55.312 54.840 -0.283 0.000 0.895 113 L CB 0.597 42.478 42.059 -0.297 0.000 1.147 113 L HN 0.831 nan 8.230 nan 0.000 0.483 114 L N 3.899 124.999 121.223 -0.206 0.000 2.185 114 L HA 0.243 4.583 4.340 -0.001 0.000 0.198 114 L C 0.389 177.194 176.870 -0.108 0.000 1.079 114 L CA 0.351 55.143 54.840 -0.079 0.000 0.780 114 L CB -0.280 41.775 42.059 -0.007 0.000 0.955 114 L HN 0.917 nan 8.230 nan 0.000 0.462 115 N N -1.786 116.816 118.700 -0.163 0.000 3.227 115 N HA 0.157 4.896 4.740 -0.001 0.000 0.241 115 N C -1.235 174.181 175.510 -0.156 0.000 1.480 115 N CA -0.487 52.486 53.050 -0.129 0.000 0.886 115 N CB 1.634 40.079 38.487 -0.070 0.000 1.406 115 N HN -0.259 nan 8.380 nan 0.000 0.514 116 T N 0.726 115.215 114.554 -0.108 0.000 2.921 116 T HA 0.501 4.850 4.350 -0.001 0.000 0.297 116 T C -1.342 173.321 174.700 -0.062 0.000 1.013 116 T CA -0.592 61.448 62.100 -0.099 0.000 0.990 116 T CB 1.507 70.335 68.868 -0.066 0.000 1.023 116 T HN 0.376 nan 8.240 nan 0.000 0.447 117 Q N 2.022 121.767 119.800 -0.092 0.000 2.356 117 Q HA 0.408 4.747 4.340 -0.001 0.000 0.270 117 Q C -0.631 175.427 176.000 0.096 0.000 1.058 117 Q CA -1.064 54.746 55.803 0.011 0.000 0.802 117 Q CB 2.269 31.039 28.738 0.053 0.000 1.303 117 Q HN 0.376 nan 8.270 nan 0.000 0.444 118 K N 2.000 122.503 120.400 0.171 0.000 2.401 118 K HA 0.155 4.474 4.320 -0.001 0.000 0.278 118 K C 0.522 177.327 176.600 0.341 0.000 1.018 118 K CA 0.067 56.472 56.287 0.197 0.000 0.981 118 K CB 0.264 32.840 32.500 0.127 0.000 0.933 118 K HN 0.765 nan 8.250 nan 0.000 0.477 119 T N -1.923 112.829 114.554 0.330 0.000 2.816 119 T HA 0.255 4.604 4.350 -0.001 0.000 0.282 119 T C 1.494 176.279 174.700 0.142 0.000 0.993 119 T CA -0.348 61.960 62.100 0.346 0.000 0.994 119 T CB 1.182 70.237 68.868 0.311 0.000 1.025 119 T HN 0.535 nan 8.240 nan 0.000 0.529 120 G N -0.708 108.120 108.800 0.046 0.000 2.572 120 G HA2 0.455 4.415 3.960 -0.001 0.000 0.216 120 G HA3 0.455 4.415 3.960 -0.001 0.000 0.216 120 G C 0.571 175.497 174.900 0.043 0.000 1.133 120 G CA 0.072 45.179 45.100 0.011 0.000 0.791 120 G HN 1.146 nan 8.290 nan 0.000 0.538 121 G N -0.827 108.022 108.800 0.082 0.000 2.694 121 G HA2 0.541 4.500 3.960 -0.001 0.000 0.290 121 G HA3 0.541 4.500 3.960 -0.001 0.000 0.290 121 G C -0.946 174.035 174.900 0.135 0.000 1.386 121 G CA -0.782 44.375 45.100 0.096 0.000 0.872 121 G HN 0.196 nan 8.290 nan 0.000 0.475 122 E N 0.718 121.002 120.200 0.140 0.000 2.390 122 E HA 0.216 4.565 4.350 -0.001 0.000 0.261 122 E C -0.739 175.980 176.600 0.198 0.000 1.076 122 E CA -0.157 56.345 56.400 0.171 0.000 0.905 122 E CB 0.619 30.417 29.700 0.163 0.000 0.984 122 E HN 0.414 nan 8.360 nan 0.000 0.427 123 D N 1.234 121.756 120.400 0.203 0.000 2.737 123 D HA -0.108 4.531 4.640 -0.001 0.000 0.238 123 D C -2.320 174.093 176.300 0.188 0.000 1.157 123 D CA 0.331 54.445 54.000 0.189 0.000 0.694 123 D CB -0.996 39.924 40.800 0.200 0.000 1.021 123 D HN 0.274 nan 8.370 nan 0.000 0.420 124 P HA 0.025 nan 4.420 nan 0.000 0.271 124 P C 1.051 178.450 177.300 0.166 0.000 1.226 124 P CA -0.171 63.039 63.100 0.185 0.000 0.765 124 P CB 0.745 32.561 31.700 0.194 0.000 0.835 125 C N 1.866 121.271 119.300 0.174 0.000 3.386 125 C HA 0.528 4.988 4.460 -0.001 0.000 0.279 125 C C -0.293 174.818 174.990 0.203 0.000 1.508 125 C CA -0.818 58.302 59.018 0.170 0.000 1.801 125 C CB -1.667 26.116 27.740 0.072 0.000 2.798 125 C HN 0.516 nan 8.230 nan 0.000 0.605 126 Y N 0.027 120.332 120.300 0.009 0.000 2.521 126 Y HA 0.687 5.237 4.550 -0.001 0.000 0.328 126 Y C -1.437 174.486 175.900 0.038 0.000 1.151 126 Y CA -0.935 57.038 58.100 -0.212 0.000 1.054 126 Y CB 1.260 39.559 38.460 -0.268 0.000 1.338 126 Y HN 0.337 nan 8.280 nan 0.000 0.453 127 I N 7.239 127.820 120.570 0.018 0.000 2.752 127 I HA 0.693 4.862 4.170 -0.001 0.000 0.295 127 I C -1.636 174.577 176.117 0.160 0.000 1.219 127 I CA -0.884 60.522 61.300 0.176 0.000 1.030 127 I CB 1.711 39.823 38.000 0.187 0.000 1.259 127 I HN 0.661 nan 8.210 nan 0.000 0.423 128 I N 2.432 123.120 120.570 0.196 0.000 3.191 128 I HA 0.742 4.911 4.170 -0.001 0.000 0.313 128 I C -1.247 174.947 176.117 0.128 0.000 1.193 128 I CA -0.543 60.868 61.300 0.185 0.000 0.968 128 I CB 2.419 40.560 38.000 0.235 0.000 1.262 128 I HN 0.526 nan 8.210 nan 0.000 0.456 129 T N 0.993 115.617 114.554 0.116 0.000 2.956 129 T HA 0.341 4.690 4.350 -0.001 0.000 0.312 129 T C -0.491 174.253 174.700 0.074 0.000 1.151 129 T CA -0.570 61.557 62.100 0.045 0.000 1.024 129 T CB 1.258 70.141 68.868 0.025 0.000 1.140 129 T HN 0.939 nan 8.240 nan 0.000 0.473 130 N N 2.381 121.104 118.700 0.038 0.000 2.204 130 N HA 0.260 4.999 4.740 -0.001 0.000 0.219 130 N C 1.342 176.863 175.510 0.018 0.000 1.151 130 N CA 0.781 53.871 53.050 0.067 0.000 0.867 130 N CB 0.406 38.983 38.487 0.150 0.000 1.043 130 N HN 1.159 nan 8.380 nan 0.000 0.516 131 G N -0.209 108.586 108.800 -0.010 0.000 2.284 131 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.230 131 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.230 131 G C 0.966 175.818 174.900 -0.081 0.000 1.021 131 G CA 0.462 45.557 45.100 -0.008 0.000 0.619 131 G HN 0.416 nan 8.290 nan 0.000 0.510 132 S N 0.230 115.838 115.700 -0.154 0.000 2.527 132 S HA 0.298 4.768 4.470 -0.001 0.000 0.227 132 S C 0.541 174.938 174.600 -0.338 0.000 1.059 132 S CA 0.844 58.910 58.200 -0.224 0.000 0.919 132 S CB 0.296 63.355 63.200 -0.235 0.000 0.805 132 S HN 0.682 nan 8.310 nan 0.000 0.500 133 N N -0.315 118.120 118.700 -0.441 0.000 2.329 133 N HA 0.557 5.296 4.740 -0.001 0.000 0.282 133 N C -1.655 173.682 175.510 -0.289 0.000 1.198 133 N CA -0.574 52.202 53.050 -0.456 0.000 0.790 133 N CB 1.997 39.967 38.487 -0.861 0.000 1.579 133 N HN -0.159 nan 8.380 nan 0.000 0.475 134 V N 1.180 120.988 119.914 -0.177 0.000 2.547 134 V HA 0.608 4.728 4.120 -0.001 0.000 0.299 134 V C -0.582 175.594 176.094 0.138 0.000 1.040 134 V CA -0.602 61.647 62.300 -0.086 0.000 0.913 134 V CB 1.694 33.373 31.823 -0.239 0.000 0.992 134 V HN 0.414 nan 8.190 nan 0.000 0.449 135 V N 3.125 123.142 119.914 0.171 0.000 2.656 135 V HA 0.563 4.683 4.120 -0.001 0.000 0.307 135 V C -0.072 176.164 176.094 0.236 0.000 1.051 135 V CA -0.399 62.024 62.300 0.204 0.000 0.893 135 V CB 2.128 34.064 31.823 0.189 0.000 0.999 135 V HN 0.889 nan 8.190 nan 0.000 0.426 136 T N 3.047 117.749 114.554 0.247 0.000 2.856 136 T HA 0.747 5.096 4.350 -0.001 0.000 0.283 136 T C -0.400 174.423 174.700 0.205 0.000 1.008 136 T CA -0.182 62.075 62.100 0.261 0.000 0.997 136 T CB 1.449 70.528 68.868 0.351 0.000 0.992 136 T HN 1.004 nan 8.240 nan 0.000 0.454 137 A N 3.959 126.910 122.820 0.218 0.000 2.271 137 A HA 0.614 4.933 4.320 -0.001 0.000 0.317 137 A C -0.299 177.398 177.584 0.188 0.000 1.245 137 A CA -0.740 51.408 52.037 0.186 0.000 0.857 137 A CB 0.045 19.148 19.000 0.172 0.000 1.175 137 A HN 0.920 nan 8.150 nan 0.000 0.512 138 N N 2.072 120.877 118.700 0.174 0.000 2.457 138 N HA 0.273 5.012 4.740 -0.001 0.000 0.250 138 N C 0.125 175.744 175.510 0.181 0.000 0.982 138 N CA -0.497 52.661 53.050 0.180 0.000 0.941 138 N CB 0.993 39.575 38.487 0.159 0.000 1.120 138 N HN 0.743 nan 8.380 nan 0.000 0.505 139 Y N 2.472 122.818 120.300 0.077 0.000 2.114 139 Y HA -0.215 4.334 4.550 -0.001 0.000 0.284 139 Y C 1.943 177.981 175.900 0.230 0.000 1.143 139 Y CA 1.748 59.897 58.100 0.082 0.000 1.135 139 Y CB 0.184 38.602 38.460 -0.071 0.000 0.980 139 Y HN 0.448 nan 8.280 nan 0.000 0.499 140 S N -0.645 115.286 115.700 0.385 0.000 2.470 140 S HA 0.022 4.491 4.470 -0.001 0.000 0.225 140 S C 1.972 176.677 174.600 0.175 0.000 1.006 140 S CA 0.679 59.074 58.200 0.325 0.000 0.934 140 S CB -0.330 63.048 63.200 0.295 0.000 0.778 140 S HN 0.659 nan 8.310 nan 0.000 0.517 141 G N 0.778 109.665 108.800 0.145 0.000 2.623 141 G HA2 0.320 4.279 3.960 -0.001 0.000 0.214 141 G HA3 0.320 4.279 3.960 -0.001 0.000 0.214 141 G C 0.951 175.889 174.900 0.063 0.000 1.138 141 G CA 0.255 45.412 45.100 0.095 0.000 0.794 141 G HN 0.756 nan 8.290 nan 0.000 0.535 142 G N -0.223 108.611 108.800 0.057 0.000 2.314 142 G HA2 0.053 4.013 3.960 -0.001 0.000 0.292 142 G HA3 0.053 4.013 3.960 -0.001 0.000 0.292 142 G C 0.268 175.295 174.900 0.211 0.000 1.059 142 G CA 1.046 46.182 45.100 0.060 0.000 0.982 142 G HN 1.705 nan 8.290 nan 0.000 0.505 143 S N -1.432 114.401 115.700 0.222 0.000 2.661 143 S HA 0.826 5.296 4.470 -0.001 0.000 0.268 143 S C -0.539 174.195 174.600 0.224 0.000 1.162 143 S CA -0.530 57.809 58.200 0.231 0.000 0.817 143 S CB 2.112 65.333 63.200 0.035 0.000 1.141 143 S HN 1.736 nan 8.310 nan 0.000 0.477 144 I N -1.525 119.130 120.570 0.142 0.000 2.730 144 I HA 0.866 5.035 4.170 -0.001 0.000 0.298 144 I C -1.101 174.992 176.117 -0.041 0.000 1.089 144 I CA -0.761 60.587 61.300 0.080 0.000 1.041 144 I CB 2.333 40.374 38.000 0.067 0.000 1.235 144 I HN 0.549 nan 8.210 nan 0.000 0.423 145 S N 3.674 119.346 115.700 -0.046 0.000 2.500 145 S HA 0.703 5.172 4.470 -0.001 0.000 0.301 145 S C -0.506 173.922 174.600 -0.286 0.000 1.092 145 S CA -0.674 57.396 58.200 -0.216 0.000 1.030 145 S CB 2.181 65.223 63.200 -0.265 0.000 1.031 145 S HN 0.483 nan 8.310 nan 0.000 0.483 146 V N 3.186 122.863 119.914 -0.395 0.000 2.459 146 V HA 0.545 4.664 4.120 -0.001 0.000 0.295 146 V C -1.293 174.516 176.094 -0.474 0.000 1.029 146 V CA -0.557 61.587 62.300 -0.259 0.000 0.874 146 V CB 0.778 32.568 31.823 -0.055 0.000 0.985 146 V HN 0.820 nan 8.190 nan 0.000 0.438 147 F N 6.154 126.050 119.950 -0.089 0.000 2.445 147 F HA 0.492 5.019 4.527 -0.001 0.000 0.348 147 F C -2.150 173.536 175.800 -0.191 0.000 1.125 147 F CA -2.570 55.358 58.000 -0.120 0.000 0.983 147 F CB 1.959 40.889 39.000 -0.117 0.000 1.198 147 F HN 0.299 nan 8.300 nan 0.000 0.436 148 P HA 0.169 nan 4.420 nan 0.000 0.271 148 P C -0.288 176.950 177.300 -0.103 0.000 1.218 148 P CA 0.066 63.094 63.100 -0.119 0.000 0.780 148 P CB 1.396 33.035 31.700 -0.101 0.000 0.901 149 I N 2.236 122.709 120.570 -0.162 0.000 2.342 149 I HA 0.194 4.364 4.170 -0.001 0.000 0.291 149 I C 1.143 177.187 176.117 -0.122 0.000 1.010 149 I CA -0.399 60.803 61.300 -0.163 0.000 1.308 149 I CB 0.575 38.446 38.000 -0.214 0.000 1.400 149 I HN 0.248 nan 8.210 nan 0.000 0.488 150 D N 4.604 124.943 120.400 -0.101 0.000 2.371 150 D HA 0.122 4.761 4.640 -0.001 0.000 0.242 150 D C 1.204 177.449 176.300 -0.091 0.000 1.218 150 D CA 0.136 54.090 54.000 -0.078 0.000 0.945 150 D CB 1.136 41.903 40.800 -0.055 0.000 1.137 150 D HN 0.552 nan 8.370 nan 0.000 0.464 151 K N 0.824 121.189 120.400 -0.058 0.000 2.103 151 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 151 K C 1.177 177.751 176.600 -0.043 0.000 1.048 151 K CA 2.261 58.522 56.287 -0.042 0.000 0.930 151 K CB -0.799 31.692 32.500 -0.016 0.000 0.716 151 K HN 0.708 nan 8.250 nan 0.000 0.444 152 D N -2.389 117.987 120.400 -0.041 0.000 2.328 152 D HA 0.203 4.842 4.640 -0.001 0.000 0.226 152 D C 1.155 177.378 176.300 -0.129 0.000 1.066 152 D CA 0.808 54.806 54.000 -0.003 0.000 0.861 152 D CB -0.200 40.621 40.800 0.035 0.000 0.912 152 D HN 0.685 nan 8.370 nan 0.000 0.521 153 G N 0.105 108.685 108.800 -0.366 0.000 2.195 153 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.246 153 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.246 153 G C 0.507 175.211 174.900 -0.327 0.000 0.984 153 G CA 0.455 45.045 45.100 -0.849 0.000 0.633 153 G HN 0.814 nan 8.290 nan 0.000 0.525 154 S N -0.045 115.579 115.700 -0.128 0.000 2.634 154 S HA 0.738 5.208 4.470 -0.001 0.000 0.261 154 S C 0.342 174.927 174.600 -0.024 0.000 1.271 154 S CA -0.633 57.552 58.200 -0.025 0.000 0.985 154 S CB 1.424 64.611 63.200 -0.022 0.000 0.968 154 S HN 0.682 nan 8.310 nan 0.000 0.568 155 L N 1.168 122.379 121.223 -0.019 0.000 2.295 155 L HA 0.450 4.790 4.340 -0.001 0.000 0.285 155 L C -0.299 176.573 176.870 0.003 0.000 1.035 155 L CA -0.773 54.042 54.840 -0.040 0.000 0.806 155 L CB 1.038 43.018 42.059 -0.131 0.000 1.214 155 L HN 0.600 nan 8.230 nan 0.000 0.426 156 L N 3.924 125.167 121.223 0.033 0.000 2.456 156 L HA 0.378 4.717 4.340 -0.001 0.000 0.257 156 L C -2.032 174.920 176.870 0.136 0.000 1.162 156 L CA -1.563 53.306 54.840 0.048 0.000 0.808 156 L CB 0.351 42.418 42.059 0.013 0.000 1.136 156 L HN 0.348 nan 8.230 nan 0.000 0.466 157 P HA 0.021 nan 4.420 nan 0.000 0.270 157 P C -0.976 176.389 177.300 0.108 0.000 1.223 157 P CA -0.376 62.814 63.100 0.150 0.000 0.785 157 P CB 0.410 32.152 31.700 0.069 0.000 0.923 158 A N 2.249 125.093 122.820 0.040 0.000 2.583 158 A HA -0.028 4.292 4.320 -0.001 0.000 0.249 158 A C 1.653 179.103 177.584 -0.223 0.000 1.035 158 A CA 0.748 52.553 52.037 -0.386 0.000 0.777 158 A CB -0.669 18.085 19.000 -0.410 0.000 0.942 158 A HN 0.498 nan 8.150 nan 0.000 0.516 159 S N 1.560 117.112 115.700 -0.246 0.000 2.387 159 S HA 0.063 4.532 4.470 -0.001 0.000 0.221 159 S C 0.529 175.047 174.600 -0.137 0.000 1.041 159 S CA 1.043 59.158 58.200 -0.142 0.000 0.959 159 S CB -0.034 63.100 63.200 -0.110 0.000 0.843 159 S HN 0.835 nan 8.310 nan 0.000 0.488 160 E N 0.274 120.368 120.200 -0.176 0.000 2.275 160 E HA 0.521 4.870 4.350 -0.001 0.000 0.270 160 E C -1.755 174.728 176.600 -0.194 0.000 0.882 160 E CA -0.442 55.870 56.400 -0.148 0.000 0.758 160 E CB 2.569 32.206 29.700 -0.105 0.000 1.195 160 E HN -0.071 nan 8.360 nan 0.000 0.419 161 V N 3.189 123.001 119.914 -0.170 0.000 2.380 161 V HA 0.214 4.334 4.120 -0.001 0.000 0.286 161 V C -0.595 175.388 176.094 -0.185 0.000 1.015 161 V CA -0.787 61.410 62.300 -0.172 0.000 0.834 161 V CB 1.655 33.394 31.823 -0.141 0.000 1.009 161 V HN 0.478 nan 8.190 nan 0.000 0.428 162 V N 6.013 125.785 119.914 -0.236 0.000 2.364 162 V HA 0.385 4.505 4.120 -0.001 0.000 0.272 162 V C 0.275 176.046 176.094 -0.537 0.000 1.036 162 V CA -0.652 61.430 62.300 -0.363 0.000 0.880 162 V CB 1.246 32.839 31.823 -0.383 0.000 0.991 162 V HN 0.748 nan 8.190 nan 0.000 0.460 163 K N 4.709 124.809 120.400 -0.500 0.000 2.159 163 K HA 0.650 4.969 4.320 -0.001 0.000 0.266 163 K C -1.111 175.111 176.600 -0.629 0.000 0.975 163 K CA -0.297 55.735 56.287 -0.424 0.000 0.865 163 K CB 1.565 33.949 32.500 -0.193 0.000 1.087 163 K HN 0.413 nan 8.250 nan 0.000 0.446 164 F N 1.189 121.083 119.950 -0.094 0.000 2.541 164 F HA 0.503 5.030 4.527 -0.001 0.000 0.331 164 F C 0.202 175.960 175.800 -0.069 0.000 1.057 164 F CA -0.859 57.070 58.000 -0.118 0.000 0.975 164 F CB 1.453 40.326 39.000 -0.211 0.000 1.246 164 F HN 0.189 nan 8.300 nan 0.000 0.484 165 K N -0.005 120.485 120.400 0.150 0.000 2.443 165 K HA 0.845 5.164 4.320 -0.001 0.000 0.251 165 K C -0.501 176.148 176.600 0.081 0.000 0.972 165 K CA -0.823 55.508 56.287 0.073 0.000 0.833 165 K CB 2.467 34.986 32.500 0.032 0.000 1.317 165 K HN 0.928 nan 8.250 nan 0.000 0.441 166 G N -0.039 108.783 108.800 0.037 0.000 2.361 166 G HA2 0.277 4.236 3.960 -0.001 0.000 0.331 166 G HA3 0.277 4.236 3.960 -0.001 0.000 0.331 166 G C -1.409 173.493 174.900 0.004 0.000 1.324 166 G CA -0.338 44.780 45.100 0.030 0.000 0.984 166 G HN 0.835 nan 8.290 nan 0.000 0.586 167 S N -1.664 114.040 115.700 0.007 0.000 2.688 167 S HA 0.984 5.454 4.470 -0.001 0.000 0.275 167 S C 0.218 174.826 174.600 0.013 0.000 1.175 167 S CA 0.386 58.588 58.200 0.004 0.000 0.818 167 S CB 1.531 64.737 63.200 0.010 0.000 1.157 167 S HN 2.443 nan 8.310 nan 0.000 0.482 168 G N -0.702 108.112 108.800 0.024 0.000 3.243 168 G HA2 0.702 4.661 3.960 -0.001 0.000 0.248 168 G HA3 0.702 4.661 3.960 -0.001 0.000 0.248 168 G C 0.720 175.636 174.900 0.028 0.000 1.267 168 G CA -0.228 44.887 45.100 0.026 0.000 0.906 168 G HN 1.160 nan 8.290 nan 0.000 0.592 169 A N -0.900 121.936 122.820 0.027 0.000 1.854 169 A HA 0.138 4.458 4.320 -0.001 0.000 0.214 169 A C 1.195 178.798 177.584 0.032 0.000 1.192 169 A CA 1.510 53.562 52.037 0.025 0.000 0.611 169 A CB -0.494 18.518 19.000 0.021 0.000 0.832 169 A HN 0.472 nan 8.150 nan 0.000 0.442 170 D N 0.417 120.842 120.400 0.041 0.000 2.346 170 D HA 0.341 4.980 4.640 -0.001 0.000 0.260 170 D C 1.362 177.695 176.300 0.055 0.000 1.252 170 D CA 0.741 54.770 54.000 0.048 0.000 0.895 170 D CB 1.193 42.028 40.800 0.057 0.000 1.097 170 D HN 0.269 nan 8.370 nan 0.000 0.489 171 K N 3.876 124.304 120.400 0.047 0.000 2.147 171 K HA -0.201 4.118 4.320 -0.001 0.000 0.205 171 K C 1.766 178.403 176.600 0.062 0.000 1.049 171 K CA 1.832 58.148 56.287 0.049 0.000 0.936 171 K CB -0.471 32.052 32.500 0.038 0.000 0.722 171 K HN 0.732 nan 8.250 nan 0.000 0.446 172 E N -0.655 119.583 120.200 0.064 0.000 2.060 172 E HA -0.096 4.254 4.350 -0.001 0.000 0.189 172 E C 1.980 178.639 176.600 0.099 0.000 0.974 172 E CA 0.243 56.687 56.400 0.072 0.000 0.808 172 E CB 0.182 29.917 29.700 0.058 0.000 0.768 172 E HN 0.354 nan 8.360 nan 0.000 0.453 173 R N 0.047 120.609 120.500 0.103 0.000 2.265 173 R HA 0.142 4.482 4.340 -0.001 0.000 0.194 173 R C 0.526 176.947 176.300 0.201 0.000 0.931 173 R CA 0.410 56.587 56.100 0.128 0.000 1.032 173 R CB 0.382 30.746 30.300 0.106 0.000 0.980 173 R HN 0.306 nan 8.270 nan 0.000 0.497 174 Q N 1.098 120.996 119.800 0.164 0.000 2.324 174 Q HA 0.053 4.392 4.340 -0.001 0.000 0.373 174 Q C 0.711 176.770 176.000 0.099 0.000 0.909 174 Q CA -0.202 55.693 55.803 0.153 0.000 1.135 174 Q CB 1.015 29.812 28.738 0.098 0.000 1.313 174 Q HN 0.197 nan 8.270 nan 0.000 0.417 175 E N 1.463 121.739 120.200 0.126 0.000 2.216 175 E HA -0.100 4.250 4.350 -0.001 0.000 0.192 175 E C 0.259 176.862 176.600 0.005 0.000 0.988 175 E CA 1.030 57.473 56.400 0.071 0.000 0.834 175 E CB 0.241 29.998 29.700 0.096 0.000 0.772 175 E HN 0.402 nan 8.360 nan 0.000 0.479 176 K N -0.718 119.632 120.400 -0.083 0.000 2.556 176 K HA 0.530 4.849 4.320 -0.001 0.000 0.289 176 K C -3.208 173.132 176.600 -0.434 0.000 1.040 176 K CA -2.234 53.938 56.287 -0.191 0.000 0.894 176 K CB 1.089 33.492 32.500 -0.162 0.000 1.547 176 K HN -0.320 nan 8.250 nan 0.000 0.417 177 P HA 0.062 nan 4.420 nan 0.000 0.269 177 P C -1.201 175.732 177.300 -0.611 0.000 1.209 177 P CA 0.092 63.013 63.100 -0.297 0.000 0.776 177 P CB 0.207 31.880 31.700 -0.045 0.000 0.876 178 H N 2.450 121.400 119.070 -0.200 0.000 3.108 178 H HA 0.204 4.760 4.556 -0.001 0.000 0.301 178 H C -0.584 174.578 175.328 -0.275 0.000 1.139 178 H CA -0.520 55.234 56.048 -0.491 0.000 1.552 178 H CB 0.648 29.795 29.762 -1.026 0.000 1.663 178 H HN 0.235 nan 8.280 nan 0.000 0.517 179 L N 3.090 124.292 121.223 -0.035 0.000 2.361 179 L HA 0.054 4.394 4.340 -0.001 0.000 0.278 179 L C 1.263 178.217 176.870 0.139 0.000 1.113 179 L CA 0.353 55.226 54.840 0.055 0.000 0.849 179 L CB 0.493 42.605 42.059 0.088 0.000 1.155 179 L HN 0.660 nan 8.230 nan 0.000 0.452 180 H N 2.129 121.268 119.070 0.115 0.000 2.986 180 H HA 0.190 4.746 4.556 -0.001 0.000 0.267 180 H C -0.279 175.056 175.328 0.011 0.000 1.072 180 H CA 0.028 56.187 56.048 0.185 0.000 1.202 180 H CB 1.209 31.109 29.762 0.231 0.000 1.535 180 H HN 0.612 nan 8.280 nan 0.000 0.522 181 C N 0.670 119.952 119.300 -0.030 0.000 3.283 181 C HA 0.522 4.981 4.460 -0.001 0.000 0.359 181 C C -1.622 173.176 174.990 -0.320 0.000 1.160 181 C CA -0.524 58.147 59.018 -0.579 0.000 1.232 181 C CB 0.429 27.779 27.740 -0.649 0.000 1.571 181 C HN 0.113 nan 8.230 nan 0.000 0.522 182 V N 3.567 123.268 119.914 -0.354 0.000 2.686 182 V HA 0.831 4.951 4.120 -0.001 0.000 0.306 182 V C -0.973 175.157 176.094 0.060 0.000 1.065 182 V CA -0.593 61.700 62.300 -0.012 0.000 0.894 182 V CB 1.796 33.685 31.823 0.109 0.000 1.004 182 V HN 0.930 nan 8.190 nan 0.000 0.424 183 R N 4.038 124.622 120.500 0.141 0.000 2.564 183 R HA 0.610 4.950 4.340 -0.001 0.000 0.284 183 R C -1.363 175.047 176.300 0.183 0.000 1.031 183 R CA -0.597 55.636 56.100 0.222 0.000 0.904 183 R CB 2.739 33.244 30.300 0.342 0.000 1.199 183 R HN 0.836 nan 8.270 nan 0.000 0.443 184 I N 2.831 123.463 120.570 0.104 0.000 2.342 184 I HA 0.078 4.248 4.170 -0.001 0.000 0.291 184 I C 1.216 177.242 176.117 -0.152 0.000 1.010 184 I CA -0.229 61.071 61.300 0.000 0.000 1.308 184 I CB 1.556 39.572 38.000 0.027 0.000 1.400 184 I HN 0.629 nan 8.210 nan 0.000 0.488 185 T N 3.491 117.903 114.554 -0.237 0.000 2.855 185 T HA 0.051 4.400 4.350 -0.001 0.000 0.322 185 T C -1.774 172.656 174.700 -0.450 0.000 1.088 185 T CA -1.058 60.697 62.100 -0.574 0.000 1.104 185 T CB 0.331 69.056 68.868 -0.238 0.000 0.996 185 T HN 0.375 nan 8.240 nan 0.000 0.549 186 P HA -0.117 nan 4.420 nan 0.000 0.216 186 P C 1.052 178.317 177.300 -0.059 0.000 1.150 186 P CA 1.399 64.357 63.100 -0.237 0.000 0.843 186 P CB -0.129 31.478 31.700 -0.155 0.000 0.787 187 D N -2.177 118.235 120.400 0.019 0.000 2.347 187 D HA 0.043 4.683 4.640 -0.001 0.000 0.215 187 D C 1.489 177.797 176.300 0.013 0.000 0.976 187 D CA 0.937 54.972 54.000 0.060 0.000 0.884 187 D CB -1.178 39.707 40.800 0.141 0.000 0.915 187 D HN 0.206 nan 8.370 nan 0.000 0.526 188 G N 0.443 109.231 108.800 -0.020 0.000 2.162 188 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.260 188 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.260 188 G C 0.976 175.824 174.900 -0.088 0.000 0.976 188 G CA 0.592 45.670 45.100 -0.037 0.000 0.655 188 G HN 0.481 nan 8.290 nan 0.000 0.533 189 K N -1.250 119.067 120.400 -0.138 0.000 2.379 189 K HA 0.321 4.640 4.320 -0.001 0.000 0.194 189 K C 0.161 176.340 176.600 -0.702 0.000 1.031 189 K CA 0.499 56.538 56.287 -0.413 0.000 1.037 189 K CB 0.483 32.666 32.500 -0.529 0.000 0.824 189 K HN 0.510 nan 8.250 nan 0.000 0.516 190 Y N -0.197 120.030 120.300 -0.122 0.000 2.609 190 Y HA 0.502 5.051 4.550 -0.001 0.000 0.342 190 Y C -0.872 174.856 175.900 -0.287 0.000 1.058 190 Y CA -1.282 56.684 58.100 -0.224 0.000 1.055 190 Y CB 1.707 39.991 38.460 -0.294 0.000 1.292 190 Y HN -0.230 nan 8.280 nan 0.000 0.476 191 L N 1.568 122.702 121.223 -0.147 0.000 2.436 191 L HA 0.678 5.018 4.340 -0.001 0.000 0.268 191 L C -2.134 174.667 176.870 -0.117 0.000 0.974 191 L CA -0.468 54.309 54.840 -0.104 0.000 0.826 191 L CB 1.165 43.192 42.059 -0.054 0.000 1.291 191 L HN 0.510 nan 8.230 nan 0.000 0.406 192 F N 3.658 123.725 119.950 0.195 0.000 2.458 192 F HA 0.734 5.260 4.527 -0.001 0.000 0.336 192 F C 0.391 176.260 175.800 0.116 0.000 1.114 192 F CA -0.589 57.506 58.000 0.159 0.000 0.987 192 F CB 2.128 41.178 39.000 0.084 0.000 1.130 192 F HN 0.491 nan 8.300 nan 0.000 0.458 193 A N 2.957 125.982 122.820 0.341 0.000 2.310 193 A HA 0.540 4.859 4.320 -0.001 0.000 0.304 193 A C -1.062 176.575 177.584 0.088 0.000 1.231 193 A CA -0.846 51.303 52.037 0.187 0.000 0.799 193 A CB 0.179 19.317 19.000 0.231 0.000 1.162 193 A HN 0.582 nan 8.150 nan 0.000 0.486 194 D N 1.904 122.313 120.400 0.015 0.000 2.383 194 D HA 0.242 4.882 4.640 -0.001 0.000 0.252 194 D C -0.758 175.544 176.300 0.003 0.000 1.166 194 D CA 0.762 54.750 54.000 -0.020 0.000 0.879 194 D CB 1.388 42.173 40.800 -0.024 0.000 1.164 194 D HN 0.461 nan 8.370 nan 0.000 0.462 195 D N 2.536 122.910 120.400 -0.044 0.000 2.464 195 D HA 0.032 4.672 4.640 -0.001 0.000 0.243 195 D C 0.934 177.237 176.300 0.006 0.000 1.104 195 D CA -0.652 53.333 54.000 -0.025 0.000 0.883 195 D CB 0.863 41.635 40.800 -0.048 0.000 1.050 195 D HN 0.091 nan 8.370 nan 0.000 0.524 196 L N 3.802 125.071 121.223 0.078 0.000 2.191 196 L HA 0.144 4.483 4.340 -0.001 0.000 0.212 196 L C 1.750 178.686 176.870 0.110 0.000 1.103 196 L CA 2.211 57.120 54.840 0.114 0.000 0.769 196 L CB -0.690 41.508 42.059 0.230 0.000 0.908 196 L HN 0.423 nan 8.230 nan 0.000 0.438 197 G N -1.559 107.297 108.800 0.092 0.000 2.511 197 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.217 197 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.217 197 G C 1.214 176.125 174.900 0.019 0.000 1.133 197 G CA 0.903 46.049 45.100 0.076 0.000 0.792 197 G HN 0.545 nan 8.290 nan 0.000 0.539 198 T N -3.104 111.449 114.554 -0.001 0.000 3.145 198 T HA 0.216 4.566 4.350 -0.001 0.000 0.281 198 T C 0.262 174.944 174.700 -0.029 0.000 1.003 198 T CA 0.378 62.474 62.100 -0.007 0.000 0.901 198 T CB 0.275 69.147 68.868 0.006 0.000 1.112 198 T HN 0.083 nan 8.240 nan 0.000 0.535 199 D N 1.677 122.062 120.400 -0.025 0.000 2.689 199 D HA -0.130 4.509 4.640 -0.001 0.000 0.237 199 D C -0.192 176.061 176.300 -0.079 0.000 1.148 199 D CA 0.998 54.978 54.000 -0.033 0.000 0.656 199 D CB -1.003 39.790 40.800 -0.012 0.000 1.050 199 D HN 0.699 nan 8.370 nan 0.000 0.426 200 Q N -0.732 118.973 119.800 -0.159 0.000 2.456 200 Q HA 0.730 5.070 4.340 -0.001 0.000 0.283 200 Q C -0.029 175.768 176.000 -0.339 0.000 1.084 200 Q CA -0.838 54.796 55.803 -0.282 0.000 0.801 200 Q CB 2.237 30.680 28.738 -0.492 0.000 1.434 200 Q HN 0.121 nan 8.270 nan 0.000 0.419 201 I N 1.886 122.270 120.570 -0.310 0.000 2.437 201 I HA 0.265 4.435 4.170 -0.001 0.000 0.279 201 I C -0.815 175.193 176.117 -0.181 0.000 1.028 201 I CA -0.553 60.620 61.300 -0.212 0.000 1.142 201 I CB 0.849 38.718 38.000 -0.218 0.000 1.266 201 I HN 0.530 nan 8.210 nan 0.000 0.461 202 H N 4.830 123.880 119.070 -0.033 0.000 2.732 202 H HA 0.211 4.767 4.556 -0.001 0.000 0.351 202 H C -0.049 175.336 175.328 0.095 0.000 1.090 202 H CA 0.152 56.170 56.048 -0.050 0.000 1.431 202 H CB 0.826 30.518 29.762 -0.116 0.000 1.447 202 H HN 0.402 nan 8.280 nan 0.000 0.582 203 K N 3.290 123.677 120.400 -0.022 0.000 2.244 203 K HA 0.386 4.705 4.320 -0.001 0.000 0.260 203 K C -1.612 174.752 176.600 -0.394 0.000 0.951 203 K CA -0.500 55.750 56.287 -0.062 0.000 0.826 203 K CB 0.765 33.245 32.500 -0.033 0.000 1.108 203 K HN 0.382 nan 8.250 nan 0.000 0.433 204 F N 3.299 123.221 119.950 -0.047 0.000 2.588 204 F HA 0.476 5.002 4.527 -0.001 0.000 0.314 204 F C -0.043 175.732 175.800 -0.043 0.000 1.069 204 F CA -0.931 57.045 58.000 -0.040 0.000 0.931 204 F CB 1.505 40.463 39.000 -0.070 0.000 1.260 204 F HN 0.261 nan 8.300 nan 0.000 0.465 205 I N 2.760 123.406 120.570 0.127 0.000 2.342 205 I HA 0.325 4.494 4.170 -0.001 0.000 0.291 205 I C -0.735 175.281 176.117 -0.168 0.000 1.010 205 I CA -0.799 60.477 61.300 -0.039 0.000 1.308 205 I CB 1.273 39.246 38.000 -0.045 0.000 1.400 205 I HN 0.159 nan 8.210 nan 0.000 0.488 206 V N 6.077 125.813 119.914 -0.296 0.000 2.407 206 V HA 0.174 4.293 4.120 -0.001 0.000 0.278 206 V C 0.265 176.204 176.094 -0.257 0.000 1.037 206 V CA -0.592 61.469 62.300 -0.398 0.000 0.900 206 V CB 1.355 32.958 31.823 -0.367 0.000 0.983 206 V HN 0.632 nan 8.190 nan 0.000 0.459 207 N N 7.941 126.524 118.700 -0.195 0.000 2.469 207 N HA 0.270 5.009 4.740 -0.001 0.000 0.239 207 N C -1.233 174.370 175.510 0.154 0.000 1.053 207 N CA -2.096 50.953 53.050 -0.001 0.000 0.937 207 N CB 1.718 40.236 38.487 0.052 0.000 1.163 207 N HN 0.331 nan 8.380 nan 0.000 0.509 208 P HA -0.053 nan 4.420 nan 0.000 0.228 208 P C 0.068 177.419 177.300 0.085 0.000 1.151 208 P CA 0.874 64.040 63.100 0.109 0.000 0.770 208 P CB 0.555 32.278 31.700 0.039 0.000 0.786 209 N N -0.203 118.538 118.700 0.069 0.000 2.280 209 N HA 0.103 4.842 4.740 -0.001 0.000 0.192 209 N C 0.641 176.174 175.510 0.037 0.000 1.109 209 N CA 0.024 53.097 53.050 0.039 0.000 0.855 209 N CB 0.165 38.666 38.487 0.022 0.000 0.974 209 N HN 0.098 nan 8.380 nan 0.000 0.482 210 A N 1.120 123.992 122.820 0.086 0.000 2.404 210 A HA 0.555 4.875 4.320 -0.001 0.000 0.273 210 A C 0.709 178.249 177.584 -0.073 0.000 1.144 210 A CA -0.037 52.034 52.037 0.057 0.000 0.806 210 A CB -0.011 19.116 19.000 0.211 0.000 1.080 210 A HN 0.305 nan 8.150 nan 0.000 0.509 211 K N 0.593 120.947 120.400 -0.076 0.000 2.430 211 K HA 0.804 5.124 4.320 -0.001 0.000 0.268 211 K C 0.770 177.317 176.600 -0.090 0.000 1.043 211 K CA 0.088 56.307 56.287 -0.114 0.000 0.899 211 K CB 0.540 32.990 32.500 -0.082 0.000 1.472 211 K HN 1.689 nan 8.250 nan 0.000 0.451 212 A N -0.129 122.637 122.820 -0.090 0.000 2.121 212 A HA 0.135 4.454 4.320 -0.001 0.000 0.218 212 A C 2.021 179.578 177.584 -0.045 0.000 1.154 212 A CA 2.532 54.529 52.037 -0.067 0.000 0.679 212 A CB -1.247 17.714 19.000 -0.065 0.000 0.795 212 A HN 1.202 nan 8.150 nan 0.000 0.458 213 D N 0.004 120.379 120.400 -0.041 0.000 2.224 213 D HA 0.080 4.719 4.640 -0.001 0.000 0.205 213 D C 0.808 177.095 176.300 -0.023 0.000 0.965 213 D CA 1.135 55.118 54.000 -0.028 0.000 0.852 213 D CB -0.525 40.261 40.800 -0.025 0.000 0.947 213 D HN 0.816 nan 8.370 nan 0.000 0.494 214 N N -2.720 115.966 118.700 -0.024 0.000 3.002 214 N HA 0.516 5.255 4.740 -0.001 0.000 0.331 214 N C 0.331 175.832 175.510 -0.016 0.000 1.384 214 N CA 0.316 53.357 53.050 -0.016 0.000 0.780 214 N CB 0.834 39.315 38.487 -0.011 0.000 1.492 214 N HN 0.088 nan 8.380 nan 0.000 0.608 215 E N -1.411 118.783 120.200 -0.010 0.000 2.558 215 E HA 0.153 4.503 4.350 -0.001 0.000 0.205 215 E C -0.792 175.808 176.600 0.001 0.000 1.006 215 E CA -0.449 55.946 56.400 -0.008 0.000 0.961 215 E CB -0.703 28.991 29.700 -0.009 0.000 1.044 215 E HN 0.567 nan 8.360 nan 0.000 0.465 216 D N 0.561 120.966 120.400 0.007 0.000 2.434 216 D HA 0.070 4.709 4.640 -0.001 0.000 0.252 216 D C 0.279 176.604 176.300 0.043 0.000 1.185 216 D CA 0.082 54.095 54.000 0.022 0.000 0.886 216 D CB 1.725 42.542 40.800 0.028 0.000 1.148 216 D HN 0.254 nan 8.370 nan 0.000 0.483 217 V N 4.803 124.739 119.914 0.037 0.000 2.493 217 V HA -0.137 3.982 4.120 -0.001 0.000 0.292 217 V C 0.892 177.045 176.094 0.099 0.000 1.016 217 V CA 0.147 62.475 62.300 0.048 0.000 1.097 217 V CB 0.026 31.860 31.823 0.018 0.000 0.947 217 V HN 0.460 nan 8.190 nan 0.000 0.479 218 F N 7.114 127.031 119.950 -0.056 0.000 2.149 218 F HA 0.248 4.774 4.527 -0.001 0.000 0.294 218 F C 0.734 176.501 175.800 -0.055 0.000 1.095 218 F CA 1.014 58.978 58.000 -0.060 0.000 1.276 218 F CB 0.237 39.192 39.000 -0.075 0.000 1.023 218 F HN 0.380 nan 8.300 nan 0.000 0.480 219 L N 1.201 122.297 121.223 -0.211 0.000 2.341 219 L HA 0.632 4.971 4.340 -0.001 0.000 0.278 219 L C -0.227 176.626 176.870 -0.027 0.000 1.005 219 L CA -0.614 54.052 54.840 -0.290 0.000 0.818 219 L CB 1.332 43.114 42.059 -0.462 0.000 1.259 219 L HN -0.093 nan 8.230 nan 0.000 0.418 220 K N 2.165 122.628 120.400 0.106 0.000 2.427 220 K HA 0.405 4.725 4.320 -0.001 0.000 0.252 220 K C -0.500 176.246 176.600 0.244 0.000 0.931 220 K CA -0.787 55.595 56.287 0.159 0.000 0.793 220 K CB 1.890 34.416 32.500 0.044 0.000 1.211 220 K HN 0.698 nan 8.250 nan 0.000 0.426 221 E N 1.380 121.661 120.200 0.134 0.000 2.493 221 E HA 0.210 4.559 4.350 -0.001 0.000 0.255 221 E C 0.698 177.218 176.600 -0.133 0.000 0.999 221 E CA 0.496 56.797 56.400 -0.164 0.000 0.934 221 E CB 0.337 29.957 29.700 -0.134 0.000 0.940 221 E HN 0.743 nan 8.360 nan 0.000 0.473 222 G N 2.477 111.154 108.800 -0.206 0.000 2.510 222 G HA2 0.267 4.226 3.960 -0.001 0.000 0.280 222 G HA3 0.267 4.226 3.960 -0.001 0.000 0.280 222 G C -0.855 173.979 174.900 -0.110 0.000 1.386 222 G CA -0.468 44.581 45.100 -0.086 0.000 1.047 222 G HN 0.462 nan 8.290 nan 0.000 0.527 223 S N 0.657 116.313 115.700 -0.075 0.000 2.707 223 S HA 0.611 5.080 4.470 -0.001 0.000 0.303 223 S C -2.400 172.130 174.600 -0.117 0.000 1.132 223 S CA -1.133 57.012 58.200 -0.092 0.000 1.046 223 S CB 1.740 64.914 63.200 -0.044 0.000 1.004 223 S HN 0.511 nan 8.310 nan 0.000 0.483 224 P HA 0.309 nan 4.420 nan 0.000 0.275 224 P C 0.744 177.875 177.300 -0.282 0.000 1.266 224 P CA -0.418 62.543 63.100 -0.232 0.000 0.793 224 P CB 0.625 32.166 31.700 -0.265 0.000 1.074 225 A N 0.705 123.398 122.820 -0.212 0.000 2.024 225 A HA -0.004 4.315 4.320 -0.001 0.000 0.220 225 A C 1.096 178.554 177.584 -0.211 0.000 1.164 225 A CA 1.852 53.773 52.037 -0.193 0.000 0.643 225 A CB -0.853 18.091 19.000 -0.093 0.000 0.806 225 A HN 0.816 nan 8.150 nan 0.000 0.451 226 S N -3.842 111.677 115.700 -0.302 0.000 2.636 226 S HA 0.618 5.087 4.470 -0.001 0.000 0.266 226 S C -1.477 172.823 174.600 -0.499 0.000 1.147 226 S CA -0.854 57.137 58.200 -0.349 0.000 0.815 226 S CB 0.542 63.556 63.200 -0.311 0.000 1.119 226 S HN 0.197 nan 8.310 nan 0.000 0.470 227 Y N 0.906 121.116 120.300 -0.150 0.000 2.350 227 Y HA 0.575 5.124 4.550 -0.001 0.000 0.338 227 Y C 0.324 176.138 175.900 -0.143 0.000 0.961 227 Y CA -0.772 57.241 58.100 -0.144 0.000 1.100 227 Y CB 1.825 40.150 38.460 -0.225 0.000 1.179 227 Y HN 0.589 nan 8.280 nan 0.000 0.454 228 K N 2.888 123.329 120.400 0.069 0.000 2.118 228 K HA 0.696 5.016 4.320 -0.001 0.000 0.267 228 K C -0.543 176.089 176.600 0.053 0.000 0.991 228 K CA -0.830 55.467 56.287 0.018 0.000 0.916 228 K CB 1.705 34.206 32.500 0.002 0.000 1.041 228 K HN 0.498 nan 8.250 nan 0.000 0.455 229 V N -1.465 118.466 119.914 0.028 0.000 3.113 229 V HA 0.385 4.504 4.120 -0.001 0.000 0.316 229 V C -0.291 175.807 176.094 0.006 0.000 1.125 229 V CA -1.185 61.136 62.300 0.035 0.000 1.026 229 V CB 1.661 33.515 31.823 0.052 0.000 1.080 229 V HN 0.721 nan 8.190 nan 0.000 0.444 230 E N 1.880 122.076 120.200 -0.007 0.000 2.608 230 E HA 0.299 4.648 4.350 -0.001 0.000 0.259 230 E C 0.485 177.083 176.600 -0.004 0.000 0.951 230 E CA 0.995 57.389 56.400 -0.011 0.000 0.945 230 E CB 0.368 30.056 29.700 -0.021 0.000 0.916 230 E HN 1.321 nan 8.360 nan 0.000 0.477 231 A N 3.826 126.645 122.820 -0.002 0.000 2.565 231 A HA 0.412 4.732 4.320 -0.001 0.000 0.237 231 A C 1.416 179.004 177.584 0.007 0.000 1.053 231 A CA 0.632 52.671 52.037 0.003 0.000 0.755 231 A CB -0.540 18.462 19.000 0.004 0.000 0.980 231 A HN 1.339 nan 8.150 nan 0.000 0.506 232 G N 1.641 110.450 108.800 0.014 0.000 2.176 232 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.253 232 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.253 232 G C 1.266 176.178 174.900 0.020 0.000 0.979 232 G CA 0.930 46.043 45.100 0.021 0.000 0.641 232 G HN 1.004 nan 8.290 nan 0.000 0.530 233 S N -0.060 115.648 115.700 0.014 0.000 2.348 233 S HA 0.289 4.758 4.470 -0.001 0.000 0.221 233 S C 2.057 176.669 174.600 0.021 0.000 1.033 233 S CA 1.990 60.197 58.200 0.011 0.000 1.010 233 S CB -0.469 62.733 63.200 0.004 0.000 0.891 233 S HN 2.353 nan 8.310 nan 0.000 0.442 234 G N 2.215 111.033 108.800 0.030 0.000 2.452 234 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.275 234 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.275 234 G C -2.966 171.956 174.900 0.036 0.000 1.131 234 G CA -0.711 44.419 45.100 0.050 0.000 1.031 234 G HN 0.339 nan 8.290 nan 0.000 0.511 235 P HA 0.090 nan 4.420 nan 0.000 0.258 235 P C 0.859 178.161 177.300 0.004 0.000 1.172 235 P CA 0.532 63.635 63.100 0.005 0.000 0.762 235 P CB 0.748 32.442 31.700 -0.010 0.000 0.764 236 R N 3.429 123.895 120.500 -0.057 0.000 1.850 236 R HA 0.217 4.557 4.340 -0.001 0.000 0.152 236 R C 0.202 176.487 176.300 -0.024 0.000 2.001 236 R CA -0.085 55.906 56.100 -0.182 0.000 1.578 236 R CB 0.281 30.345 30.300 -0.393 0.000 1.261 236 R HN 0.543 nan 8.270 nan 0.000 0.478 237 H N -0.171 118.784 119.070 -0.191 0.000 2.499 237 H HA 0.381 4.937 4.556 -0.001 0.000 0.340 237 H C -1.283 173.951 175.328 -0.156 0.000 1.148 237 H CA -0.978 54.955 56.048 -0.190 0.000 1.215 237 H CB 2.187 31.869 29.762 -0.133 0.000 1.529 237 H HN 0.064 nan 8.280 nan 0.000 0.510 238 L N 1.878 123.046 121.223 -0.092 0.000 2.365 238 L HA 0.414 4.754 4.340 -0.001 0.000 0.273 238 L C -0.484 176.302 176.870 -0.139 0.000 1.000 238 L CA -0.139 54.613 54.840 -0.147 0.000 0.819 238 L CB 2.203 44.131 42.059 -0.218 0.000 1.284 238 L HN 0.614 nan 8.230 nan 0.000 0.418 239 T N 3.331 117.791 114.554 -0.156 0.000 2.906 239 T HA 0.690 5.040 4.350 -0.001 0.000 0.295 239 T C -1.264 173.346 174.700 -0.149 0.000 1.075 239 T CA -0.292 61.784 62.100 -0.041 0.000 1.005 239 T CB 0.656 69.531 68.868 0.011 0.000 1.136 239 T HN 0.295 nan 8.240 nan 0.000 0.498 240 F N 1.542 121.572 119.950 0.132 0.000 2.522 240 F HA 0.736 5.262 4.527 -0.001 0.000 0.324 240 F C 0.798 176.735 175.800 0.229 0.000 1.077 240 F CA -0.937 57.158 58.000 0.157 0.000 0.944 240 F CB 1.613 40.652 39.000 0.066 0.000 1.175 240 F HN 0.720 nan 8.300 nan 0.000 0.468 241 A N 3.234 126.342 122.820 0.480 0.000 2.351 241 A HA 0.393 4.713 4.320 -0.001 0.000 0.257 241 A C -1.808 175.968 177.584 0.320 0.000 1.087 241 A CA -1.179 51.096 52.037 0.398 0.000 0.798 241 A CB 0.041 19.331 19.000 0.483 0.000 1.033 241 A HN 0.631 nan 8.150 nan 0.000 0.488 242 P HA -0.190 nan 4.420 nan 0.000 0.217 242 P C 0.867 178.279 177.300 0.187 0.000 1.148 242 P CA 1.836 65.054 63.100 0.196 0.000 0.828 242 P CB -0.095 31.703 31.700 0.164 0.000 0.783 243 N N -1.123 117.704 118.700 0.212 0.000 2.520 243 N HA -0.031 4.708 4.740 -0.001 0.000 0.185 243 N C 1.358 176.983 175.510 0.192 0.000 1.068 243 N CA 1.280 54.446 53.050 0.194 0.000 0.911 243 N CB -1.429 37.193 38.487 0.225 0.000 0.961 243 N HN 0.160 nan 8.380 nan 0.000 0.446 244 G N -1.450 107.493 108.800 0.238 0.000 2.175 244 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.265 244 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.265 244 G C 0.791 175.857 174.900 0.277 0.000 0.979 244 G CA 0.674 45.919 45.100 0.241 0.000 0.663 244 G HN 0.452 nan 8.290 nan 0.000 0.533 245 S N -1.228 114.588 115.700 0.192 0.000 2.539 245 S HA 0.490 4.959 4.470 -0.001 0.000 0.221 245 S C -0.082 174.331 174.600 -0.313 0.000 0.987 245 S CA 0.114 58.282 58.200 -0.054 0.000 0.929 245 S CB 0.377 63.450 63.200 -0.211 0.000 0.832 245 S HN 0.508 nan 8.310 nan 0.000 0.492 246 Y N 0.273 120.711 120.300 0.230 0.000 2.562 246 Y HA 0.696 5.245 4.550 -0.001 0.000 0.345 246 Y C -0.272 175.606 175.900 -0.035 0.000 1.045 246 Y CA -1.334 56.794 58.100 0.047 0.000 1.028 246 Y CB 1.479 39.942 38.460 0.005 0.000 1.297 246 Y HN -0.010 nan 8.280 nan 0.000 0.463 247 A N 1.481 124.168 122.820 -0.221 0.000 2.475 247 A HA 0.894 5.213 4.320 -0.001 0.000 0.301 247 A C -2.327 174.901 177.584 -0.594 0.000 1.059 247 A CA -0.732 51.025 52.037 -0.468 0.000 0.710 247 A CB 1.063 19.589 19.000 -0.789 0.000 1.288 247 A HN 0.619 nan 8.150 nan 0.000 0.408 248 Y N 0.375 120.599 120.300 -0.127 0.000 2.442 248 Y HA 0.621 5.170 4.550 -0.001 0.000 0.344 248 Y C -0.490 175.367 175.900 -0.071 0.000 0.976 248 Y CA -0.833 57.234 58.100 -0.055 0.000 1.040 248 Y CB 2.127 40.532 38.460 -0.090 0.000 1.228 248 Y HN 0.657 nan 8.280 nan 0.000 0.451 249 L N 4.559 125.852 121.223 0.117 0.000 2.329 249 L HA 0.720 5.059 4.340 -0.001 0.000 0.279 249 L C -1.401 175.486 176.870 0.028 0.000 1.014 249 L CA -0.816 54.062 54.840 0.063 0.000 0.814 249 L CB 1.345 43.490 42.059 0.143 0.000 1.257 249 L HN 0.637 nan 8.230 nan 0.000 0.424 250 I N 4.694 125.271 120.570 0.012 0.000 2.354 250 I HA 0.444 4.614 4.170 -0.001 0.000 0.292 250 I C -0.883 175.221 176.117 -0.021 0.000 0.989 250 I CA -0.130 61.170 61.300 0.000 0.000 1.188 250 I CB 0.945 38.953 38.000 0.014 0.000 1.342 250 I HN 0.581 nan 8.210 nan 0.000 0.457 251 N N 6.729 125.420 118.700 -0.014 0.000 2.426 251 N HA 0.127 4.867 4.740 -0.001 0.000 0.257 251 N C 0.647 176.148 175.510 -0.016 0.000 1.002 251 N CA -0.161 52.880 53.050 -0.014 0.000 0.942 251 N CB 1.623 40.108 38.487 -0.004 0.000 1.112 251 N HN 0.731 nan 8.380 nan 0.000 0.499 252 E N 2.892 123.074 120.200 -0.030 0.000 2.051 252 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 252 E C 1.127 177.732 176.600 0.009 0.000 0.991 252 E CA 1.102 57.487 56.400 -0.025 0.000 0.799 252 E CB 0.255 29.937 29.700 -0.030 0.000 0.748 252 E HN 0.538 nan 8.360 nan 0.000 0.449 253 L N 0.198 121.436 121.223 0.025 0.000 2.049 253 L HA -0.082 4.258 4.340 -0.001 0.000 0.203 253 L C 2.863 179.747 176.870 0.023 0.000 1.074 253 L CA 1.198 56.057 54.840 0.032 0.000 0.749 253 L CB -0.553 41.533 42.059 0.044 0.000 0.907 253 L HN 0.190 nan 8.230 nan 0.000 0.439 254 S N -0.051 115.660 115.700 0.018 0.000 2.428 254 S HA -0.032 4.438 4.470 -0.001 0.000 0.230 254 S C 1.674 176.284 174.600 0.017 0.000 1.014 254 S CA 0.834 59.042 58.200 0.014 0.000 0.957 254 S CB -0.156 63.048 63.200 0.006 0.000 0.784 254 S HN 0.609 nan 8.310 nan 0.000 0.499 255 G N 1.035 109.846 108.800 0.020 0.000 2.148 255 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.254 255 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.254 255 G C 0.227 175.152 174.900 0.041 0.000 0.981 255 G CA 0.722 45.843 45.100 0.034 0.000 0.670 255 G HN 1.294 nan 8.290 nan 0.000 0.528 256 T N -2.544 112.019 114.554 0.015 0.000 2.927 256 T HA 0.727 5.076 4.350 -0.001 0.000 0.281 256 T C -0.092 174.589 174.700 -0.031 0.000 0.998 256 T CA -0.530 61.568 62.100 -0.003 0.000 1.019 256 T CB 2.876 71.727 68.868 -0.028 0.000 1.061 256 T HN 0.728 nan 8.240 nan 0.000 0.518 257 V N 2.090 121.954 119.914 -0.083 0.000 2.417 257 V HA 0.462 4.582 4.120 -0.001 0.000 0.291 257 V C -0.176 175.821 176.094 -0.162 0.000 1.024 257 V CA -0.887 61.337 62.300 -0.127 0.000 0.861 257 V CB 1.230 32.895 31.823 -0.264 0.000 0.985 257 V HN 0.815 nan 8.190 nan 0.000 0.436 258 I N 4.125 124.594 120.570 -0.168 0.000 2.354 258 I HA 0.668 4.837 4.170 -0.001 0.000 0.292 258 I C 0.381 176.233 176.117 -0.441 0.000 0.989 258 I CA -0.479 60.606 61.300 -0.358 0.000 1.188 258 I CB 1.802 39.522 38.000 -0.467 0.000 1.342 258 I HN 0.665 nan 8.210 nan 0.000 0.457 259 A N 6.981 129.509 122.820 -0.487 0.000 2.292 259 A HA 0.812 5.131 4.320 -0.001 0.000 0.319 259 A C -1.067 176.120 177.584 -0.661 0.000 1.206 259 A CA -0.195 51.555 52.037 -0.478 0.000 0.835 259 A CB 0.350 19.228 19.000 -0.203 0.000 1.164 259 A HN 0.554 nan 8.150 nan 0.000 0.505 260 F N 0.338 120.035 119.950 -0.422 0.000 2.546 260 F HA 0.425 4.952 4.527 -0.001 0.000 0.320 260 F C 0.541 176.257 175.800 -0.140 0.000 1.076 260 F CA -0.417 57.416 58.000 -0.278 0.000 0.928 260 F CB 2.050 40.846 39.000 -0.340 0.000 1.189 260 F HN 0.597 nan 8.300 nan 0.000 0.465 261 E N 1.113 121.379 120.200 0.110 0.000 2.266 261 E HA 0.240 4.589 4.350 -0.001 0.000 0.277 261 E C -1.741 174.836 176.600 -0.038 0.000 1.018 261 E CA -0.663 55.717 56.400 -0.033 0.000 0.840 261 E CB 1.793 31.444 29.700 -0.083 0.000 1.082 261 E HN 0.516 nan 8.360 nan 0.000 0.395 262 Y N 2.784 122.967 120.300 -0.195 0.000 2.425 262 Y HA 0.465 5.014 4.550 -0.001 0.000 0.344 262 Y C -1.319 174.537 175.900 -0.073 0.000 0.969 262 Y CA -0.902 57.147 58.100 -0.086 0.000 1.052 262 Y CB 1.547 40.058 38.460 0.084 0.000 1.215 262 Y HN 0.542 nan 8.280 nan 0.000 0.451 263 N N 3.974 121.991 118.700 -1.138 0.000 2.600 263 N HA 0.185 4.925 4.740 -0.001 0.000 0.272 263 N C -1.887 173.172 175.510 -0.751 0.000 1.095 263 N CA -0.299 52.249 53.050 -0.837 0.000 0.993 263 N CB 1.154 39.414 38.487 -0.378 0.000 1.603 263 N HN 0.738 nan 8.380 nan 0.000 0.526 264 D N 3.659 123.742 120.400 -0.527 0.000 2.810 264 D HA -0.144 4.496 4.640 -0.001 0.000 0.224 264 D C 1.034 177.142 176.300 -0.321 0.000 1.222 264 D CA 2.689 56.607 54.000 -0.136 0.000 0.698 264 D CB -1.060 39.725 40.800 -0.025 0.000 0.961 264 D HN 1.127 nan 8.370 nan 0.000 0.403 265 G N -0.523 107.977 108.800 -0.500 0.000 2.184 265 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.264 265 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.264 265 G C 0.214 175.091 174.900 -0.037 0.000 0.975 265 G CA 1.045 45.641 45.100 -0.840 0.000 0.642 265 G HN 1.188 nan 8.290 nan 0.000 0.536 266 E N 0.097 120.220 120.200 -0.129 0.000 2.151 266 E HA 0.797 5.147 4.350 -0.001 0.000 0.275 266 E C -0.291 176.157 176.600 -0.254 0.000 0.936 266 E CA -0.612 55.732 56.400 -0.093 0.000 0.777 266 E CB 1.296 30.915 29.700 -0.135 0.000 1.108 266 E HN 0.746 nan 8.360 nan 0.000 0.401 267 L N 2.143 122.943 121.223 -0.706 0.000 2.305 267 L HA 0.594 4.934 4.340 -0.001 0.000 0.284 267 L C -0.195 176.353 176.870 -0.538 0.000 1.013 267 L CA -1.057 53.356 54.840 -0.711 0.000 0.819 267 L CB 1.962 43.260 42.059 -1.268 0.000 1.227 267 L HN 0.490 nan 8.230 nan 0.000 0.417 268 K N 3.116 123.432 120.400 -0.140 0.000 2.413 268 K HA 0.267 4.587 4.320 -0.001 0.000 0.257 268 K C -0.573 176.059 176.600 0.054 0.000 0.946 268 K CA -0.461 55.794 56.287 -0.054 0.000 0.823 268 K CB 1.387 33.838 32.500 -0.081 0.000 1.109 268 K HN 0.402 nan 8.250 nan 0.000 0.427 269 E N 4.044 124.246 120.200 0.004 0.000 2.417 269 E HA 0.033 4.382 4.350 -0.001 0.000 0.261 269 E C 0.547 177.024 176.600 -0.204 0.000 1.000 269 E CA 0.236 56.481 56.400 -0.258 0.000 0.919 269 E CB 0.359 29.906 29.700 -0.256 0.000 0.955 269 E HN 0.691 nan 8.360 nan 0.000 0.455 270 I N 0.796 121.214 120.570 -0.253 0.000 4.323 270 I HA 0.279 4.448 4.170 -0.001 0.000 0.328 270 I C 0.193 176.207 176.117 -0.172 0.000 1.310 270 I CA -0.364 60.843 61.300 -0.155 0.000 1.186 270 I CB 0.575 38.528 38.000 -0.079 0.000 1.130 270 I HN 0.377 nan 8.210 nan 0.000 0.411 271 Q N 0.984 120.638 119.800 -0.243 0.000 2.617 271 Q HA 0.373 4.713 4.340 -0.001 0.000 0.270 271 Q C -1.706 174.151 176.000 -0.238 0.000 0.967 271 Q CA -0.443 55.241 55.803 -0.198 0.000 0.887 271 Q CB 2.481 31.130 28.738 -0.148 0.000 1.516 271 Q HN 0.183 nan 8.270 nan 0.000 0.395 272 T N 3.430 117.879 114.554 -0.175 0.000 2.848 272 T HA 0.741 5.090 4.350 -0.001 0.000 0.285 272 T C -1.045 173.592 174.700 -0.105 0.000 0.995 272 T CA -0.470 61.534 62.100 -0.159 0.000 0.970 272 T CB 0.971 69.758 68.868 -0.135 0.000 0.976 272 T HN 0.525 nan 8.240 nan 0.000 0.441 273 I N 1.601 122.111 120.570 -0.100 0.000 2.827 273 I HA 0.717 4.887 4.170 -0.001 0.000 0.298 273 I C -1.018 175.109 176.117 0.016 0.000 1.235 273 I CA -1.110 60.171 61.300 -0.033 0.000 1.021 273 I CB 1.625 39.606 38.000 -0.032 0.000 1.259 273 I HN 0.742 nan 8.210 nan 0.000 0.427 274 A N 4.697 127.572 122.820 0.091 0.000 2.409 274 A HA 0.653 4.972 4.320 -0.001 0.000 0.267 274 A C 0.557 178.298 177.584 0.261 0.000 1.127 274 A CA 0.443 52.552 52.037 0.120 0.000 0.795 274 A CB 0.964 20.011 19.000 0.079 0.000 1.061 274 A HN 1.004 nan 8.150 nan 0.000 0.502 275 A N 2.037 125.008 122.820 0.251 0.000 1.963 275 A HA 0.281 4.600 4.320 -0.001 0.000 0.207 275 A C 0.676 178.414 177.584 0.257 0.000 1.243 275 A CA 1.003 53.267 52.037 0.378 0.000 0.728 275 A CB -0.111 19.076 19.000 0.313 0.000 0.895 275 A HN 0.758 nan 8.150 nan 0.000 0.467 276 D N -0.509 119.988 120.400 0.162 0.000 2.233 276 D HA 0.412 5.052 4.640 -0.001 0.000 0.240 276 D C 0.820 177.150 176.300 0.050 0.000 1.074 276 D CA 0.522 54.589 54.000 0.110 0.000 0.838 276 D CB 1.366 42.216 40.800 0.083 0.000 1.124 276 D HN 0.130 nan 8.370 nan 0.000 0.475 277 T N -0.124 114.427 114.554 -0.006 0.000 3.054 277 T HA 0.082 4.431 4.350 -0.001 0.000 0.255 277 T C 1.184 175.860 174.700 -0.040 0.000 1.035 277 T CA 0.301 62.383 62.100 -0.030 0.000 0.941 277 T CB -0.125 68.701 68.868 -0.069 0.000 1.026 277 T HN 0.239 nan 8.240 nan 0.000 0.533 278 V N -2.098 117.794 119.914 -0.037 0.000 3.483 278 V HA 0.664 4.783 4.120 -0.001 0.000 0.301 278 V C 1.482 177.569 176.094 -0.011 0.000 1.389 278 V CA -0.168 62.113 62.300 -0.032 0.000 1.101 278 V CB -0.915 30.882 31.823 -0.043 0.000 0.971 278 V HN 0.575 nan 8.190 nan 0.000 0.434 279 G N 0.788 109.588 108.800 -0.001 0.000 2.273 279 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.280 279 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.280 279 G C 0.891 175.798 174.900 0.011 0.000 1.047 279 G CA 0.550 45.654 45.100 0.007 0.000 0.869 279 G HN 1.413 nan 8.290 nan 0.000 0.502 280 A N -0.106 122.723 122.820 0.015 0.000 2.066 280 A HA 0.371 4.690 4.320 -0.001 0.000 0.218 280 A C 1.720 179.316 177.584 0.020 0.000 1.157 280 A CA 1.760 53.808 52.037 0.018 0.000 0.670 280 A CB -0.244 18.769 19.000 0.022 0.000 0.804 280 A HN 1.304 nan 8.150 nan 0.000 0.453 281 K N -1.953 118.460 120.400 0.021 0.000 3.077 281 K HA -0.189 4.131 4.320 -0.001 0.000 0.264 281 K C 0.479 177.091 176.600 0.019 0.000 1.008 281 K CA 0.374 56.674 56.287 0.023 0.000 0.740 281 K CB -2.059 30.457 32.500 0.027 0.000 1.273 281 K HN 0.673 nan 8.250 nan 0.000 0.477 282 G N -0.032 108.773 108.800 0.009 0.000 4.773 282 G HA2 0.165 4.125 3.960 -0.001 0.000 0.269 282 G HA3 0.165 4.125 3.960 -0.001 0.000 0.269 282 G C -0.153 174.726 174.900 -0.035 0.000 0.992 282 G CA -0.307 44.785 45.100 -0.014 0.000 0.775 282 G HN 0.155 nan 8.290 nan 0.000 0.471 283 S N -0.529 115.162 115.700 -0.016 0.000 2.576 283 S HA 0.508 4.977 4.470 -0.001 0.000 0.272 283 S C 1.308 175.871 174.600 -0.062 0.000 1.352 283 S CA 0.597 58.789 58.200 -0.013 0.000 1.021 283 S CB 1.585 64.790 63.200 0.009 0.000 0.887 283 S HN 0.556 nan 8.310 nan 0.000 0.542 284 G N 0.895 109.670 108.800 -0.041 0.000 2.443 284 G HA2 0.253 4.212 3.960 -0.001 0.000 0.188 284 G HA3 0.253 4.212 3.960 -0.001 0.000 0.188 284 G C -0.506 174.308 174.900 -0.143 0.000 1.654 284 G CA 0.015 45.055 45.100 -0.101 0.000 0.685 284 G HN 0.588 nan 8.290 nan 0.000 0.694 285 D N -0.595 119.850 120.400 0.075 0.000 2.384 285 D HA 0.694 5.333 4.640 -0.001 0.000 0.250 285 D C -0.981 175.401 176.300 0.136 0.000 1.029 285 D CA -0.477 53.573 54.000 0.084 0.000 0.990 285 D CB 2.096 42.922 40.800 0.045 0.000 1.175 285 D HN 0.162 nan 8.370 nan 0.000 0.532 286 I N 0.846 121.359 120.570 -0.095 0.000 2.649 286 I HA 0.327 4.497 4.170 -0.001 0.000 0.289 286 I C -1.779 174.110 176.117 -0.380 0.000 1.222 286 I CA -0.391 60.893 61.300 -0.027 0.000 1.046 286 I CB 1.217 39.229 38.000 0.019 0.000 1.272 286 I HN 0.456 nan 8.210 nan 0.000 0.425 287 H N 5.880 125.044 119.070 0.156 0.000 2.996 287 H HA 0.608 5.163 4.556 -0.001 0.000 0.368 287 H C -1.158 174.346 175.328 0.293 0.000 1.185 287 H CA -0.442 55.702 56.048 0.159 0.000 1.160 287 H CB 2.464 32.257 29.762 0.051 0.000 1.820 287 H HN 0.362 nan 8.280 nan 0.000 0.547 288 I N 1.816 122.591 120.570 0.342 0.000 2.441 288 I HA 0.249 4.419 4.170 -0.001 0.000 0.295 288 I C 0.115 176.427 176.117 0.326 0.000 0.994 288 I CA -0.828 60.637 61.300 0.275 0.000 1.144 288 I CB 1.767 39.849 38.000 0.137 0.000 1.314 288 I HN 0.641 nan 8.210 nan 0.000 0.445 289 S N 4.955 120.877 115.700 0.371 0.000 2.568 289 S HA 0.135 4.604 4.470 -0.001 0.000 0.282 289 S C -1.892 172.844 174.600 0.227 0.000 1.338 289 S CA -0.879 57.516 58.200 0.325 0.000 1.045 289 S CB 0.494 63.934 63.200 0.401 0.000 0.873 289 S HN 0.430 nan 8.310 nan 0.000 0.516 290 P HA -0.194 nan 4.420 nan 0.000 0.217 290 P C 0.813 178.194 177.300 0.135 0.000 1.151 290 P CA 1.761 64.951 63.100 0.150 0.000 0.849 290 P CB -0.186 31.587 31.700 0.122 0.000 0.787 291 D N -2.134 118.348 120.400 0.136 0.000 2.363 291 D HA 0.045 4.685 4.640 -0.001 0.000 0.220 291 D C 1.387 177.744 176.300 0.095 0.000 0.994 291 D CA 0.859 54.925 54.000 0.110 0.000 0.890 291 D CB -1.245 39.621 40.800 0.109 0.000 0.906 291 D HN 0.222 nan 8.370 nan 0.000 0.530 292 G N 0.534 109.402 108.800 0.113 0.000 2.153 292 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.252 292 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.252 292 G C 0.919 175.812 174.900 -0.012 0.000 0.994 292 G CA 0.601 45.749 45.100 0.079 0.000 0.698 292 G HN 0.479 nan 8.290 nan 0.000 0.521 293 K N -1.457 118.921 120.400 -0.037 0.000 2.352 293 K HA 0.370 4.689 4.320 -0.001 0.000 0.194 293 K C -0.012 176.188 176.600 -0.667 0.000 1.038 293 K CA 0.449 56.550 56.287 -0.309 0.000 1.023 293 K CB 0.540 32.869 32.500 -0.284 0.000 0.840 293 K HN 0.357 nan 8.250 nan 0.000 0.519 294 F N 0.449 120.387 119.950 -0.020 0.000 2.591 294 F HA 0.410 4.937 4.527 -0.001 0.000 0.309 294 F C -0.732 174.972 175.800 -0.160 0.000 1.098 294 F CA -1.053 56.871 58.000 -0.127 0.000 0.937 294 F CB 1.671 40.576 39.000 -0.158 0.000 1.250 294 F HN -0.271 nan 8.300 nan 0.000 0.447 295 L N 2.970 124.138 121.223 -0.093 0.000 2.365 295 L HA 0.670 5.010 4.340 -0.001 0.000 0.273 295 L C -1.827 174.976 176.870 -0.111 0.000 1.000 295 L CA -0.536 54.262 54.840 -0.070 0.000 0.819 295 L CB 1.538 43.456 42.059 -0.234 0.000 1.284 295 L HN 0.591 nan 8.230 nan 0.000 0.418 296 Y N 3.397 123.869 120.300 0.288 0.000 2.409 296 Y HA 0.779 5.329 4.550 -0.001 0.000 0.343 296 Y C 0.007 176.158 175.900 0.418 0.000 0.973 296 Y CA -0.694 57.584 58.100 0.296 0.000 1.064 296 Y CB 2.238 40.842 38.460 0.239 0.000 1.207 296 Y HN 0.626 nan 8.280 nan 0.000 0.452 297 A N 1.714 124.792 122.820 0.430 0.000 2.374 297 A HA 0.718 5.038 4.320 -0.001 0.000 0.305 297 A C -0.680 177.039 177.584 0.225 0.000 1.053 297 A CA -0.764 51.502 52.037 0.381 0.000 0.726 297 A CB 0.948 20.117 19.000 0.283 0.000 1.229 297 A HN 0.706 nan 8.150 nan 0.000 0.431 298 S N 2.457 118.333 115.700 0.293 0.000 2.617 298 S HA 0.726 5.195 4.470 -0.001 0.000 0.283 298 S C -0.462 174.183 174.600 0.074 0.000 1.189 298 S CA -0.775 57.489 58.200 0.107 0.000 1.036 298 S CB 0.997 64.323 63.200 0.211 0.000 1.014 298 S HN 0.632 nan 8.310 nan 0.000 0.522 299 N N 1.005 119.719 118.700 0.023 0.000 2.240 299 N HA 0.541 5.280 4.740 -0.001 0.000 0.302 299 N C -0.792 174.713 175.510 -0.007 0.000 1.106 299 N CA -0.672 52.401 53.050 0.038 0.000 0.778 299 N CB 2.117 40.673 38.487 0.116 0.000 1.431 299 N HN 0.646 nan 8.380 nan 0.000 0.479 300 R N 0.501 120.974 120.500 -0.044 0.000 2.950 300 R HA 0.612 4.952 4.340 -0.001 0.000 0.253 300 R C 0.703 176.986 176.300 -0.027 0.000 1.168 300 R CA -0.852 55.188 56.100 -0.099 0.000 1.014 300 R CB 1.521 31.622 30.300 -0.332 0.000 1.228 300 R HN 0.509 nan 8.270 nan 0.000 0.487 301 L N -1.984 119.244 121.223 0.007 0.000 3.271 301 L HA -0.355 3.984 4.340 -0.001 0.000 0.385 301 L C 0.191 177.086 176.870 0.042 0.000 0.696 301 L CA 1.532 56.400 54.840 0.046 0.000 3.118 301 L CB -0.974 41.106 42.059 0.036 0.000 0.639 301 L HN 0.605 nan 8.230 nan 0.000 0.752 302 K N -0.309 120.112 120.400 0.035 0.000 2.535 302 K HA 0.588 4.908 4.320 -0.001 0.000 0.251 302 K C 0.032 176.656 176.600 0.040 0.000 0.942 302 K CA 0.196 56.501 56.287 0.031 0.000 0.798 302 K CB 1.957 34.468 32.500 0.018 0.000 1.267 302 K HN 0.490 nan 8.250 nan 0.000 0.434 303 A N 2.593 125.438 122.820 0.042 0.000 2.791 303 A HA -0.177 4.143 4.320 -0.001 0.000 0.292 303 A C -0.829 176.844 177.584 0.148 0.000 1.487 303 A CA 1.131 53.209 52.037 0.067 0.000 0.760 303 A CB -2.134 16.865 19.000 -0.003 0.000 1.031 303 A HN 0.911 nan 8.150 nan 0.000 0.503 304 D N -0.490 119.968 120.400 0.097 0.000 2.662 304 D HA 0.416 5.056 4.640 -0.001 0.000 0.233 304 D C 0.970 177.304 176.300 0.057 0.000 1.129 304 D CA 2.195 56.236 54.000 0.070 0.000 0.851 304 D CB 0.370 41.201 40.800 0.052 0.000 1.152 304 D HN 1.356 nan 8.370 nan 0.000 0.507 305 G N 0.488 109.272 108.800 -0.027 0.000 2.323 305 G HA2 0.379 4.339 3.960 -0.001 0.000 0.291 305 G HA3 0.379 4.339 3.960 -0.001 0.000 0.291 305 G C -2.027 172.626 174.900 -0.411 0.000 1.278 305 G CA -1.015 43.944 45.100 -0.235 0.000 0.860 305 G HN 0.291 nan 8.290 nan 0.000 0.504 306 L N 0.801 121.628 121.223 -0.661 0.000 2.346 306 L HA 0.812 5.152 4.340 -0.001 0.000 0.276 306 L C 0.760 177.195 176.870 -0.725 0.000 1.006 306 L CA -0.553 53.944 54.840 -0.571 0.000 0.817 306 L CB 1.646 43.370 42.059 -0.559 0.000 1.272 306 L HN 1.057 nan 8.230 nan 0.000 0.421 307 A N 4.524 127.127 122.820 -0.362 0.000 2.309 307 A HA 0.789 5.108 4.320 -0.001 0.000 0.298 307 A C -0.383 177.026 177.584 -0.292 0.000 1.165 307 A CA -0.308 51.556 52.037 -0.288 0.000 0.821 307 A CB 0.075 19.104 19.000 0.047 0.000 1.102 307 A HN 0.633 nan 8.150 nan 0.000 0.500 308 I N 2.232 122.506 120.570 -0.494 0.000 2.362 308 I HA 0.467 4.636 4.170 -0.001 0.000 0.289 308 I C -1.206 174.579 176.117 -0.553 0.000 0.994 308 I CA -0.161 60.865 61.300 -0.456 0.000 1.158 308 I CB 1.183 38.985 38.000 -0.330 0.000 1.315 308 I HN 0.509 nan 8.210 nan 0.000 0.451 309 F N 3.013 122.860 119.950 -0.172 0.000 2.561 309 F HA 0.488 5.014 4.527 -0.001 0.000 0.321 309 F C 0.502 176.294 175.800 -0.014 0.000 1.065 309 F CA -0.918 57.038 58.000 -0.073 0.000 0.934 309 F CB 1.950 40.886 39.000 -0.108 0.000 1.215 309 F HN 0.296 nan 8.300 nan 0.000 0.471 310 S N 1.973 117.755 115.700 0.137 0.000 2.541 310 S HA 0.700 5.170 4.470 -0.001 0.000 0.283 310 S C -0.710 173.783 174.600 -0.179 0.000 1.196 310 S CA -0.508 57.586 58.200 -0.178 0.000 1.062 310 S CB 0.260 63.373 63.200 -0.144 0.000 1.009 310 S HN 0.480 nan 8.310 nan 0.000 0.502 311 I N 3.995 124.373 120.570 -0.320 0.000 2.321 311 I HA 0.229 4.398 4.170 -0.001 0.000 0.291 311 I C 0.262 176.279 176.117 -0.167 0.000 0.998 311 I CA -0.752 60.418 61.300 -0.216 0.000 1.227 311 I CB 1.004 38.861 38.000 -0.238 0.000 1.368 311 I HN 0.761 nan 8.210 nan 0.000 0.466 312 H N 8.865 127.835 119.070 -0.165 0.000 3.004 312 H HA 0.062 4.618 4.556 -0.001 0.000 0.316 312 H C -1.371 173.888 175.328 -0.114 0.000 1.014 312 H CA -0.769 55.203 56.048 -0.127 0.000 1.454 312 H CB 1.055 30.754 29.762 -0.105 0.000 1.472 312 H HN 0.358 nan 8.280 nan 0.000 0.571 313 P HA -0.143 nan 4.420 nan 0.000 0.225 313 P C 0.209 177.574 177.300 0.108 0.000 1.148 313 P CA 1.081 64.150 63.100 -0.051 0.000 0.779 313 P CB 0.632 32.256 31.700 -0.126 0.000 0.780 314 E N 0.222 120.620 120.200 0.329 0.000 2.288 314 E HA -0.000 4.349 4.350 -0.001 0.000 0.200 314 E C 1.322 178.046 176.600 0.208 0.000 0.880 314 E CA 0.797 57.364 56.400 0.277 0.000 0.971 314 E CB -0.684 29.183 29.700 0.278 0.000 0.954 314 E HN 0.470 nan 8.360 nan 0.000 0.489 315 N N 0.484 119.244 118.700 0.100 0.000 2.205 315 N HA 0.164 4.904 4.740 -0.001 0.000 0.201 315 N C 0.849 176.197 175.510 -0.270 0.000 1.128 315 N CA 0.547 53.570 53.050 -0.045 0.000 0.867 315 N CB 0.755 39.107 38.487 -0.226 0.000 0.996 315 N HN 0.115 nan 8.380 nan 0.000 0.503 319 T N 1.069 115.721 114.554 0.163 0.000 2.949 319 T HA 0.254 4.603 4.350 -0.001 0.000 0.300 319 T C -0.584 174.237 174.700 0.202 0.000 0.988 319 T CA -0.596 61.601 62.100 0.161 0.000 0.993 319 T CB 1.956 70.872 68.868 0.079 0.000 0.984 319 T HN 0.457 nan 8.240 nan 0.000 0.442 320 K N 2.446 122.946 120.400 0.167 0.000 2.448 320 K HA 0.267 4.586 4.320 -0.001 0.000 0.278 320 K C 0.992 177.526 176.600 -0.110 0.000 1.009 320 K CA -0.039 56.151 56.287 -0.160 0.000 0.995 320 K CB 0.388 32.758 32.500 -0.218 0.000 0.917 320 K HN 0.481 nan 8.250 nan 0.000 0.481 321 V N 0.234 120.053 119.914 -0.159 0.000 3.497 321 V HA 0.463 4.582 4.120 -0.001 0.000 0.272 321 V C 0.426 176.463 176.094 -0.096 0.000 1.474 321 V CA 0.468 62.728 62.300 -0.067 0.000 1.025 321 V CB 0.360 32.202 31.823 0.030 0.000 0.820 321 V HN 0.794 nan 8.190 nan 0.000 0.437 322 G N -1.054 107.650 108.800 -0.160 0.000 2.550 322 G HA2 0.563 4.523 3.960 -0.001 0.000 0.293 322 G HA3 0.563 4.523 3.960 -0.001 0.000 0.293 322 G C -2.521 172.329 174.900 -0.084 0.000 1.402 322 G CA -0.583 44.453 45.100 -0.105 0.000 0.784 322 G HN 0.327 nan 8.290 nan 0.000 0.482 323 Y N -0.084 120.117 120.300 -0.165 0.000 2.442 323 Y HA 0.639 5.188 4.550 -0.001 0.000 0.330 323 Y C -0.927 174.894 175.900 -0.131 0.000 1.100 323 Y CA -0.793 57.213 58.100 -0.158 0.000 1.034 323 Y CB 2.649 41.027 38.460 -0.137 0.000 1.285 323 Y HN 0.644 nan 8.280 nan 0.000 0.440 324 Q N 5.489 125.023 119.800 -0.443 0.000 2.341 324 Q HA 0.508 4.848 4.340 -0.001 0.000 0.268 324 Q C -1.894 173.935 176.000 -0.284 0.000 1.013 324 Q CA -0.420 55.208 55.803 -0.292 0.000 0.798 324 Q CB 1.206 29.697 28.738 -0.412 0.000 1.253 324 Q HN 0.795 nan 8.270 nan 0.000 0.457 325 L N 3.608 124.814 121.223 -0.028 0.000 2.367 325 L HA 0.431 4.770 4.340 -0.001 0.000 0.275 325 L C 0.709 177.575 176.870 -0.006 0.000 1.129 325 L CA -0.083 54.780 54.840 0.038 0.000 0.839 325 L CB 0.650 42.770 42.059 0.102 0.000 1.133 325 L HN 0.854 nan 8.230 nan 0.000 0.453 326 T N -0.278 114.270 114.554 -0.009 0.000 2.718 326 T HA 0.606 4.955 4.350 -0.001 0.000 0.267 326 T C 0.431 175.179 174.700 0.081 0.000 0.957 326 T CA -0.332 61.800 62.100 0.054 0.000 1.025 326 T CB 1.134 69.989 68.868 -0.022 0.000 1.355 326 T HN 0.552 nan 8.240 nan 0.000 0.572 327 G N -0.058 108.801 108.800 0.098 0.000 2.684 327 G HA2 0.463 4.422 3.960 -0.001 0.000 0.255 327 G HA3 0.463 4.422 3.960 -0.001 0.000 0.255 327 G C -0.116 174.829 174.900 0.076 0.000 1.219 327 G CA -0.795 44.351 45.100 0.077 0.000 0.901 327 G HN 0.689 nan 8.290 nan 0.000 0.548 328 I N 0.140 120.759 120.570 0.082 0.000 2.441 328 I HA 0.170 4.339 4.170 -0.001 0.000 0.287 328 I C 0.627 176.854 176.117 0.182 0.000 1.049 328 I CA 0.093 61.458 61.300 0.108 0.000 1.381 328 I CB 0.154 38.212 38.000 0.096 0.000 1.409 328 I HN 0.854 nan 8.210 nan 0.000 0.523 329 H N 5.004 124.104 119.070 0.050 0.000 2.904 329 H HA -0.068 4.487 4.556 -0.001 0.000 0.333 329 H C -2.162 173.211 175.328 0.075 0.000 1.271 329 H CA -0.103 55.981 56.048 0.060 0.000 1.183 329 H CB -0.639 29.159 29.762 0.061 0.000 1.519 329 H HN 0.471 nan 8.280 nan 0.000 0.441 330 P HA 0.049 nan 4.420 nan 0.000 0.237 330 P C 0.738 178.095 177.300 0.095 0.000 1.788 330 P CA 0.127 63.273 63.100 0.077 0.000 1.061 330 P CB 0.119 31.832 31.700 0.023 0.000 1.967 331 R N 2.537 123.110 120.500 0.121 0.000 2.189 331 R HA -0.047 4.293 4.340 -0.001 0.000 0.218 331 R C 0.129 176.546 176.300 0.194 0.000 1.074 331 R CA 0.860 57.036 56.100 0.127 0.000 0.991 331 R CB 0.123 30.561 30.300 0.229 0.000 0.883 331 R HN 0.316 nan 8.270 nan 0.000 0.457 332 N N -1.219 117.622 118.700 0.237 0.000 2.484 332 N HA 0.313 5.052 4.740 -0.001 0.000 0.269 332 N C -1.554 174.137 175.510 0.302 0.000 1.237 332 N CA -0.858 52.334 53.050 0.237 0.000 0.838 332 N CB 1.261 39.845 38.487 0.161 0.000 1.593 332 N HN 0.022 nan 8.380 nan 0.000 0.485 333 F N 0.677 120.672 119.950 0.075 0.000 2.779 333 F HA 0.742 5.268 4.527 -0.001 0.000 0.316 333 F C -1.745 173.926 175.800 -0.215 0.000 1.164 333 F CA -0.954 57.016 58.000 -0.050 0.000 0.924 333 F CB 1.053 40.038 39.000 -0.026 0.000 1.348 333 F HN 0.419 nan 8.300 nan 0.000 0.467 334 I N 1.126 121.650 120.570 -0.078 0.000 2.984 334 I HA 0.606 4.775 4.170 -0.001 0.000 0.303 334 I C -1.919 174.169 176.117 -0.048 0.000 1.381 334 I CA -0.991 60.108 61.300 -0.335 0.000 0.988 334 I CB 2.480 40.237 38.000 -0.405 0.000 1.307 334 I HN 0.686 nan 8.210 nan 0.000 0.460 335 I N 3.685 124.246 120.570 -0.016 0.000 2.433 335 I HA 0.318 4.488 4.170 -0.001 0.000 0.292 335 I C 0.115 176.351 176.117 0.198 0.000 1.001 335 I CA -0.623 60.735 61.300 0.096 0.000 1.119 335 I CB 2.187 40.238 38.000 0.085 0.000 1.289 335 I HN 0.593 nan 8.210 nan 0.000 0.438 336 T N 2.563 117.231 114.554 0.191 0.000 2.903 336 T HA 0.106 4.455 4.350 -0.001 0.000 0.314 336 T C -1.882 172.835 174.700 0.028 0.000 1.078 336 T CA -1.113 61.022 62.100 0.058 0.000 1.114 336 T CB 0.616 69.528 68.868 0.074 0.000 0.987 336 T HN 0.339 nan 8.240 nan 0.000 0.548 337 P HA -0.181 nan 4.420 nan 0.000 0.216 337 P C 1.362 178.677 177.300 0.026 0.000 1.157 337 P CA 1.361 64.461 63.100 0.001 0.000 0.880 337 P CB -0.145 31.527 31.700 -0.046 0.000 0.791 338 N N -1.206 117.502 118.700 0.013 0.000 2.521 338 N HA 0.014 4.753 4.740 -0.001 0.000 0.188 338 N C 1.242 176.769 175.510 0.028 0.000 1.146 338 N CA 1.085 54.148 53.050 0.023 0.000 0.893 338 N CB -1.355 37.142 38.487 0.016 0.000 0.975 338 N HN 0.209 nan 8.380 nan 0.000 0.451 339 G N 0.531 109.357 108.800 0.044 0.000 2.166 339 G HA2 -0.428 3.531 3.960 -0.001 0.000 0.260 339 G HA3 -0.428 3.531 3.960 -0.001 0.000 0.260 339 G C 0.794 175.687 174.900 -0.011 0.000 0.986 339 G CA 0.798 45.927 45.100 0.049 0.000 0.683 339 G HN 0.595 nan 8.290 nan 0.000 0.527 340 K N -1.166 119.193 120.400 -0.067 0.000 2.116 340 K HA 0.187 4.507 4.320 -0.001 0.000 0.203 340 K C 0.291 176.621 176.600 -0.449 0.000 1.052 340 K CA 0.653 56.768 56.287 -0.287 0.000 0.952 340 K CB 0.047 32.304 32.500 -0.405 0.000 0.729 340 K HN 0.416 nan 8.250 nan 0.000 0.446 341 Y N -0.136 120.206 120.300 0.070 0.000 2.524 341 Y HA 0.443 4.993 4.550 -0.001 0.000 0.344 341 Y C -0.845 175.084 175.900 0.049 0.000 1.012 341 Y CA -1.077 57.076 58.100 0.088 0.000 1.068 341 Y CB 1.803 40.377 38.460 0.190 0.000 1.249 341 Y HN -0.154 nan 8.280 nan 0.000 0.468 342 L N 3.840 125.189 121.223 0.210 0.000 2.372 342 L HA 0.592 4.931 4.340 -0.001 0.000 0.273 342 L C -1.947 175.005 176.870 0.136 0.000 0.989 342 L CA -0.769 54.117 54.840 0.077 0.000 0.841 342 L CB 0.668 42.641 42.059 -0.143 0.000 1.225 342 L HN 0.510 nan 8.230 nan 0.000 0.414 343 L N 5.945 127.211 121.223 0.071 0.000 2.295 343 L HA 0.535 4.875 4.340 -0.001 0.000 0.285 343 L C -0.325 176.584 176.870 0.065 0.000 1.035 343 L CA -0.366 54.485 54.840 0.018 0.000 0.806 343 L CB 1.684 43.639 42.059 -0.173 0.000 1.214 343 L HN 0.230 nan 8.230 nan 0.000 0.426 344 V N 2.581 122.553 119.914 0.097 0.000 2.378 344 V HA 0.652 4.772 4.120 -0.001 0.000 0.288 344 V C 0.284 176.422 176.094 0.074 0.000 1.016 344 V CA -0.893 61.475 62.300 0.113 0.000 0.840 344 V CB 1.513 33.392 31.823 0.093 0.000 0.994 344 V HN 0.856 nan 8.190 nan 0.000 0.431 345 A N 4.355 127.221 122.820 0.078 0.000 2.350 345 A HA 0.389 4.709 4.320 -0.001 0.000 0.293 345 A C 0.106 177.744 177.584 0.090 0.000 1.231 345 A CA -0.153 51.913 52.037 0.047 0.000 0.883 345 A CB -0.294 18.723 19.000 0.028 0.000 1.133 345 A HN 0.877 nan 8.150 nan 0.000 0.533 346 C N 3.991 123.336 119.300 0.075 0.000 2.176 346 C HA 0.318 4.778 4.460 -0.001 0.000 0.329 346 C C 1.931 176.983 174.990 0.104 0.000 1.113 346 C CA -0.546 58.533 59.018 0.102 0.000 1.562 346 C CB -0.726 27.062 27.740 0.080 0.000 2.040 346 C HN 1.166 nan 8.230 nan 0.000 0.460 347 R N 1.701 122.296 120.500 0.157 0.000 2.096 347 R HA -0.166 4.173 4.340 -0.001 0.000 0.240 347 R C 1.203 177.537 176.300 0.056 0.000 1.139 347 R CA 2.058 58.229 56.100 0.119 0.000 0.952 347 R CB 0.066 30.453 30.300 0.146 0.000 0.854 347 R HN 0.660 nan 8.270 nan 0.000 0.436 348 D N -0.605 119.832 120.400 0.062 0.000 2.234 348 D HA -0.026 4.614 4.640 -0.001 0.000 0.205 348 D C 1.455 177.775 176.300 0.033 0.000 0.962 348 D CA 0.977 54.992 54.000 0.026 0.000 0.855 348 D CB 0.100 40.923 40.800 0.039 0.000 0.951 348 D HN 0.148 nan 8.370 nan 0.000 0.500 349 S N 0.519 116.248 115.700 0.048 0.000 2.593 349 S HA -0.012 4.458 4.470 -0.001 0.000 0.217 349 S C 0.214 174.825 174.600 0.018 0.000 0.966 349 S CA -0.284 57.936 58.200 0.032 0.000 0.914 349 S CB -0.017 63.206 63.200 0.038 0.000 0.776 349 S HN 0.167 nan 8.310 nan 0.000 0.523 350 N N 1.379 120.091 118.700 0.020 0.000 2.714 350 N HA -0.136 4.603 4.740 -0.001 0.000 0.252 350 N C -0.599 174.905 175.510 -0.010 0.000 1.014 350 N CA 1.103 54.156 53.050 0.006 0.000 0.735 350 N CB -1.649 36.838 38.487 0.001 0.000 0.924 350 N HN 0.480 nan 8.380 nan 0.000 0.540 351 V N -3.530 116.379 119.914 -0.008 0.000 3.178 351 V HA 0.654 4.773 4.120 -0.001 0.000 0.302 351 V C 0.006 176.079 176.094 -0.034 0.000 1.262 351 V CA -1.114 61.168 62.300 -0.031 0.000 1.030 351 V CB 2.772 34.578 31.823 -0.029 0.000 1.074 351 V HN 0.019 nan 8.190 nan 0.000 0.438 352 I N 2.303 122.829 120.570 -0.072 0.000 2.359 352 I HA 0.411 4.580 4.170 -0.001 0.000 0.284 352 I C 0.142 176.212 176.117 -0.078 0.000 1.018 352 I CA -0.213 61.037 61.300 -0.083 0.000 1.173 352 I CB 1.513 39.414 38.000 -0.164 0.000 1.326 352 I HN 0.736 nan 8.210 nan 0.000 0.462 353 Q N 4.513 124.290 119.800 -0.038 0.000 2.299 353 Q HA 0.476 4.815 4.340 -0.001 0.000 0.246 353 Q C -0.868 175.069 176.000 -0.106 0.000 0.935 353 Q CA -0.526 55.217 55.803 -0.101 0.000 0.887 353 Q CB 2.447 31.139 28.738 -0.077 0.000 1.223 353 Q HN 0.398 nan 8.270 nan 0.000 0.439 354 V N 2.887 122.668 119.914 -0.222 0.000 2.409 354 V HA 0.325 4.444 4.120 -0.001 0.000 0.291 354 V C -1.230 174.745 176.094 -0.199 0.000 1.020 354 V CA -0.744 61.498 62.300 -0.097 0.000 0.848 354 V CB 0.435 32.236 31.823 -0.037 0.000 0.990 354 V HN 0.613 nan 8.190 nan 0.000 0.430 355 Y N 2.203 122.556 120.300 0.088 0.000 2.341 355 Y HA 0.467 5.017 4.550 -0.001 0.000 0.338 355 Y C 0.419 176.413 175.900 0.157 0.000 0.965 355 Y CA -0.653 57.490 58.100 0.072 0.000 1.108 355 Y CB 1.709 40.146 38.460 -0.038 0.000 1.180 355 Y HN 0.714 nan 8.280 nan 0.000 0.458 356 E N 3.843 124.200 120.200 0.262 0.000 2.331 356 E HA 0.324 4.673 4.350 -0.001 0.000 0.272 356 E C -0.749 175.846 176.600 -0.007 0.000 1.036 356 E CA -0.610 55.833 56.400 0.072 0.000 0.864 356 E CB 0.738 30.451 29.700 0.022 0.000 1.035 356 E HN 0.589 nan 8.360 nan 0.000 0.408 357 R N 2.970 123.404 120.500 -0.111 0.000 2.428 357 R HA 0.163 4.503 4.340 -0.001 0.000 0.294 357 R C -0.529 175.710 176.300 -0.102 0.000 1.000 357 R CA -0.742 55.301 56.100 -0.095 0.000 0.960 357 R CB 0.940 31.186 30.300 -0.090 0.000 1.076 357 R HN 0.587 nan 8.270 nan 0.000 0.475 358 D N 1.639 121.978 120.400 -0.102 0.000 2.313 358 D HA -0.022 4.617 4.640 -0.001 0.000 0.239 358 D C 0.971 177.218 176.300 -0.088 0.000 1.142 358 D CA 0.136 54.083 54.000 -0.089 0.000 0.847 358 D CB 1.764 42.512 40.800 -0.088 0.000 1.082 358 D HN 0.512 nan 8.370 nan 0.000 0.480 359 T N 2.661 117.194 114.554 -0.035 0.000 2.699 359 T HA -0.200 4.149 4.350 -0.001 0.000 0.268 359 T C 0.990 175.751 174.700 0.100 0.000 1.036 359 T CA 1.685 63.801 62.100 0.028 0.000 1.147 359 T CB 0.056 68.942 68.868 0.030 0.000 0.862 359 T HN 0.475 nan 8.240 nan 0.000 0.446 360 D N 0.074 120.516 120.400 0.069 0.000 2.240 360 D HA 0.018 4.657 4.640 -0.001 0.000 0.206 360 D C 2.256 178.665 176.300 0.182 0.000 0.963 360 D CA 1.651 55.734 54.000 0.139 0.000 0.863 360 D CB -0.124 40.722 40.800 0.077 0.000 0.973 360 D HN 0.642 nan 8.370 nan 0.000 0.501 361 T N -3.216 111.323 114.554 -0.025 0.000 3.014 361 T HA 0.328 4.677 4.350 -0.001 0.000 0.250 361 T C 1.774 176.078 174.700 -0.661 0.000 1.060 361 T CA 0.927 62.960 62.100 -0.112 0.000 1.040 361 T CB 0.847 69.662 68.868 -0.087 0.000 0.971 361 T HN 0.167 nan 8.240 nan 0.000 0.497 362 G N 1.672 109.862 108.800 -1.016 0.000 2.245 362 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.264 362 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.264 362 G C 0.119 174.740 174.900 -0.465 0.000 0.985 362 G CA 0.369 44.653 45.100 -1.359 0.000 0.625 362 G HN 0.651 nan 8.290 nan 0.000 0.536 363 L N 0.614 121.646 121.223 -0.318 0.000 2.482 363 L HA 0.464 4.804 4.340 -0.001 0.000 0.273 363 L C 1.064 177.875 176.870 -0.098 0.000 1.228 363 L CA -0.032 54.714 54.840 -0.156 0.000 0.827 363 L CB 0.374 42.364 42.059 -0.116 0.000 1.099 363 L HN 0.139 nan 8.230 nan 0.000 0.494 364 L N 1.021 122.200 121.223 -0.073 0.000 2.330 364 L HA 0.603 4.942 4.340 -0.001 0.000 0.271 364 L C -0.404 176.516 176.870 0.082 0.000 1.013 364 L CA -0.517 54.308 54.840 -0.024 0.000 0.816 364 L CB 1.939 43.904 42.059 -0.157 0.000 1.287 364 L HN 0.519 nan 8.230 nan 0.000 0.435 365 T N -0.300 114.362 114.554 0.179 0.000 2.949 365 T HA 0.146 4.496 4.350 -0.001 0.000 0.300 365 T C -0.927 173.872 174.700 0.165 0.000 0.988 365 T CA -0.558 61.642 62.100 0.167 0.000 0.993 365 T CB 1.484 70.394 68.868 0.070 0.000 0.984 365 T HN 0.457 nan 8.240 nan 0.000 0.442 366 D N 2.994 123.443 120.400 0.081 0.000 2.382 366 D HA 0.039 4.678 4.640 -0.001 0.000 0.259 366 D C 1.327 177.541 176.300 -0.144 0.000 1.224 366 D CA -0.564 53.261 54.000 -0.291 0.000 0.894 366 D CB 0.526 41.146 40.800 -0.300 0.000 1.127 366 D HN 0.670 nan 8.370 nan 0.000 0.487 367 I N 0.489 120.978 120.570 -0.136 0.000 3.735 367 I HA 0.174 4.344 4.170 -0.001 0.000 0.310 367 I C 0.324 176.390 176.117 -0.086 0.000 1.270 367 I CA -0.400 60.866 61.300 -0.056 0.000 1.207 367 I CB -0.112 37.897 38.000 0.015 0.000 1.013 367 I HN 0.287 nan 8.210 nan 0.000 0.452 368 R N 1.670 122.091 120.500 -0.132 0.000 3.332 368 R HA -0.117 4.222 4.340 -0.001 0.000 0.263 368 R C -0.605 175.637 176.300 -0.096 0.000 1.053 368 R CA 0.561 56.596 56.100 -0.109 0.000 0.705 368 R CB -1.888 28.369 30.300 -0.072 0.000 1.166 368 R HN 0.562 nan 8.270 nan 0.000 0.427 369 K N 0.928 121.260 120.400 -0.114 0.000 3.271 369 K HA 0.120 4.440 4.320 -0.001 0.000 0.192 369 K C -0.755 175.792 176.600 -0.088 0.000 1.108 369 K CA -0.698 55.533 56.287 -0.095 0.000 0.902 369 K CB 0.816 33.251 32.500 -0.107 0.000 0.889 369 K HN 0.073 nan 8.250 nan 0.000 0.520 370 D N 1.502 121.848 120.400 -0.090 0.000 2.488 370 D HA 0.026 4.665 4.640 -0.001 0.000 0.238 370 D C 0.080 176.336 176.300 -0.074 0.000 1.138 370 D CA 0.504 54.454 54.000 -0.084 0.000 0.873 370 D CB 0.789 41.547 40.800 -0.071 0.000 1.183 370 D HN 0.250 nan 8.370 nan 0.000 0.458 371 I N 2.765 123.279 120.570 -0.094 0.000 2.307 371 I HA 0.121 4.290 4.170 -0.001 0.000 0.289 371 I C 0.735 176.796 176.117 -0.094 0.000 1.021 371 I CA -0.598 60.633 61.300 -0.114 0.000 1.224 371 I CB 0.751 38.607 38.000 -0.240 0.000 1.376 371 I HN -0.064 nan 8.210 nan 0.000 0.470 372 K N 5.424 125.790 120.400 -0.057 0.000 2.339 372 K HA 0.543 4.862 4.320 -0.001 0.000 0.286 372 K C -0.796 175.762 176.600 -0.070 0.000 1.050 372 K CA -0.144 56.112 56.287 -0.052 0.000 0.956 372 K CB 1.687 34.167 32.500 -0.035 0.000 0.990 372 K HN 0.386 nan 8.250 nan 0.000 0.475 373 V N 2.572 122.438 119.914 -0.079 0.000 3.023 373 V HA 0.096 4.215 4.120 -0.001 0.000 0.294 373 V C -1.848 174.210 176.094 -0.060 0.000 1.324 373 V CA -0.920 61.308 62.300 -0.119 0.000 0.979 373 V CB 2.243 33.976 31.823 -0.150 0.000 1.093 373 V HN 0.807 nan 8.190 nan 0.000 0.434 374 D N 4.635 125.009 120.400 -0.043 0.000 2.339 374 D HA 0.399 5.038 4.640 -0.001 0.000 0.256 374 D C 0.183 176.508 176.300 0.042 0.000 1.214 374 D CA 0.553 54.558 54.000 0.009 0.000 0.877 374 D CB 0.383 41.199 40.800 0.027 0.000 1.111 374 D HN 0.664 nan 8.370 nan 0.000 0.478 375 K N 2.004 122.432 120.400 0.047 0.000 3.419 375 K HA -0.125 4.195 4.320 -0.001 0.000 0.272 375 K C -2.393 174.249 176.600 0.070 0.000 0.973 375 K CA 0.188 56.525 56.287 0.084 0.000 0.749 375 K CB -1.093 31.491 32.500 0.140 0.000 1.403 375 K HN 0.477 nan 8.250 nan 0.000 0.456 376 P HA 0.041 nan 4.420 nan 0.000 0.281 376 P C 0.360 177.668 177.300 0.014 0.000 1.252 376 P CA -0.065 63.039 63.100 0.007 0.000 0.778 376 P CB 1.420 33.111 31.700 -0.015 0.000 0.895 377 V N 0.159 120.047 119.914 -0.043 0.000 3.372 377 V HA 0.357 4.477 4.120 -0.001 0.000 0.304 377 V C 0.034 176.110 176.094 -0.031 0.000 1.530 377 V CA -0.327 61.966 62.300 -0.011 0.000 1.080 377 V CB -0.136 31.637 31.823 -0.085 0.000 0.929 377 V HN 0.646 nan 8.190 nan 0.000 0.455 378 C N 1.025 120.258 119.300 -0.111 0.000 3.046 378 C HA 0.763 5.223 4.460 -0.001 0.000 0.388 378 C C -1.263 173.573 174.990 -0.257 0.000 1.041 378 C CA -0.366 58.522 59.018 -0.216 0.000 1.241 378 C CB 0.896 28.421 27.740 -0.359 0.000 1.638 378 C HN 0.533 nan 8.230 nan 0.000 0.539 379 I N 6.132 126.513 120.570 -0.315 0.000 2.533 379 I HA 0.595 4.765 4.170 -0.001 0.000 0.290 379 I C -0.637 175.180 176.117 -0.499 0.000 1.056 379 I CA -0.463 60.602 61.300 -0.392 0.000 1.057 379 I CB 1.869 39.619 38.000 -0.416 0.000 1.240 379 I HN 0.457 nan 8.210 nan 0.000 0.423 380 K N 4.735 124.818 120.400 -0.528 0.000 2.512 380 K HA 0.633 4.953 4.320 -0.001 0.000 0.263 380 K C -1.444 174.841 176.600 -0.525 0.000 0.966 380 K CA -0.757 55.239 56.287 -0.485 0.000 0.851 380 K CB 2.688 35.003 32.500 -0.308 0.000 1.395 380 K HN 0.233 nan 8.250 nan 0.000 0.440 381 F N -0.025 119.871 119.950 -0.090 0.000 2.507 381 F HA 0.370 4.897 4.527 -0.001 0.000 0.327 381 F C 0.343 176.120 175.800 -0.037 0.000 1.068 381 F CA -1.120 56.850 58.000 -0.050 0.000 0.965 381 F CB 1.464 40.449 39.000 -0.025 0.000 1.192 381 F HN -0.018 nan 8.300 nan 0.000 0.476 382 V N 3.171 123.201 119.914 0.193 0.000 2.339 382 V HA 0.399 4.519 4.120 -0.001 0.000 0.261 382 V C -1.113 175.056 176.094 0.125 0.000 1.058 382 V CA -1.338 61.027 62.300 0.107 0.000 0.897 382 V CB -0.628 31.258 31.823 0.105 0.000 1.052 382 V HN 0.917 nan 8.190 nan 0.000 0.480 383 P HA 0.000 nan 4.420 nan 0.000 0.216 383 P CA 0.000 63.158 63.100 0.097 0.000 0.800 383 P CB 0.000 31.755 31.700 0.092 0.000 0.726