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 3cpa_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAQHP ELVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTENY GQNPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPNGFAFTH SENRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKNHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.632 177.584 0.081 0.000 1.274 1 A CA 0.000 52.092 52.037 0.092 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 R N 0.273 120.808 120.500 0.058 0.000 2.223 2 R HA 0.248 4.629 4.340 0.069 0.000 0.198 2 R C 0.682 176.999 176.300 0.028 0.000 0.984 2 R CA 1.103 57.223 56.100 0.034 0.000 1.018 2 R CB 0.446 30.759 30.300 0.022 0.000 0.945 2 R HN 0.637 nan 8.270 nan 0.000 0.479 3 S N -1.937 113.796 115.700 0.055 0.000 2.671 3 S HA 0.069 4.581 4.470 0.069 0.000 0.277 3 S C 0.871 175.528 174.600 0.096 0.000 1.165 3 S CA -0.283 57.940 58.200 0.039 0.000 0.822 3 S CB 1.495 64.710 63.200 0.026 0.000 1.150 3 S HN 0.112 nan 8.310 nan 0.000 0.479 4 T N -0.187 114.403 114.554 0.060 0.000 3.007 4 T HA -0.032 4.360 4.350 0.069 0.000 0.270 4 T C 0.978 175.860 174.700 0.302 0.000 1.107 4 T CA 1.680 63.884 62.100 0.174 0.000 1.118 4 T CB -1.045 67.863 68.868 0.066 0.000 0.889 4 T HN 0.672 nan 8.240 nan 0.000 0.506 5 N N -0.016 118.804 118.700 0.200 0.000 2.422 5 N HA 0.103 4.884 4.740 0.069 0.000 0.181 5 N C 1.623 177.250 175.510 0.194 0.000 1.080 5 N CA 0.670 53.842 53.050 0.203 0.000 0.893 5 N CB 0.102 38.659 38.487 0.117 0.000 0.973 5 N HN 0.275 nan 8.380 nan 0.000 0.456 6 T N -0.264 114.390 114.554 0.168 0.000 3.040 6 T HA 0.118 4.509 4.350 0.069 0.000 0.252 6 T C 0.082 174.847 174.700 0.109 0.000 1.064 6 T CA -0.279 61.893 62.100 0.120 0.000 1.110 6 T CB -0.089 68.830 68.868 0.085 0.000 0.921 6 T HN 0.110 nan 8.240 nan 0.000 0.480 7 F N 3.682 123.595 119.950 -0.061 0.000 2.607 7 F HA 0.212 4.777 4.527 0.064 0.000 0.374 7 F C 0.470 176.063 175.800 -0.345 0.000 1.104 7 F CA -0.776 57.080 58.000 -0.241 0.000 1.296 7 F CB 0.353 39.151 39.000 -0.338 0.000 1.085 7 F HN -0.072 nan 8.300 nan 0.000 0.584 8 N N 5.570 123.869 118.700 -0.668 0.000 2.415 8 N HA 0.033 4.815 4.740 0.069 0.000 0.246 8 N C -0.220 175.119 175.510 -0.285 0.000 1.078 8 N CA -0.020 52.839 53.050 -0.318 0.000 0.942 8 N CB 0.031 38.386 38.487 -0.219 0.000 1.140 8 N HN 0.602 nan 8.380 nan 0.000 0.501 9 Y N 1.495 121.883 120.300 0.146 0.000 2.511 9 Y HA 0.212 4.804 4.550 0.071 0.000 0.279 9 Y C 1.748 177.689 175.900 0.068 0.000 1.157 9 Y CA 0.241 58.485 58.100 0.240 0.000 1.300 9 Y CB 0.320 38.993 38.460 0.355 0.000 1.052 9 Y HN 0.675 nan 8.280 nan 0.000 0.529 10 A N -0.765 122.114 122.820 0.097 0.000 2.415 10 A HA 0.276 4.637 4.320 0.069 0.000 0.248 10 A C 0.765 178.249 177.584 -0.167 0.000 1.299 10 A CA 0.448 52.467 52.037 -0.030 0.000 0.899 10 A CB -0.175 18.823 19.000 -0.003 0.000 0.997 10 A HN 0.167 nan 8.150 nan 0.000 0.506 11 T N -1.854 112.560 114.554 -0.235 0.000 2.864 11 T HA 0.571 4.963 4.350 0.069 0.000 0.299 11 T C -1.487 172.903 174.700 -0.516 0.000 1.166 11 T CA -0.440 61.435 62.100 -0.374 0.000 1.007 11 T CB 0.680 69.345 68.868 -0.339 0.000 1.219 11 T HN 0.125 nan 8.240 nan 0.000 0.506 12 Y N 2.192 122.355 120.300 -0.229 0.000 2.301 12 Y HA 0.504 5.094 4.550 0.067 0.000 0.325 12 Y C 1.181 176.813 175.900 -0.446 0.000 1.203 12 Y CA -0.341 57.658 58.100 -0.169 0.000 1.255 12 Y CB 0.761 39.257 38.460 0.060 0.000 1.232 12 Y HN 0.519 nan 8.280 nan 0.000 0.501 13 H N -0.417 118.725 119.070 0.120 0.000 2.771 13 H HA 0.363 4.960 4.556 0.068 0.000 0.367 13 H C -0.161 175.111 175.328 -0.094 0.000 1.172 13 H CA -0.607 55.447 56.048 0.011 0.000 1.186 13 H CB 2.002 31.800 29.762 0.061 0.000 1.790 13 H HN 0.693 nan 8.280 nan 0.000 0.556 14 T N -1.390 113.074 114.554 -0.151 0.000 2.810 14 T HA 0.121 4.513 4.350 0.069 0.000 0.277 14 T C 1.564 176.190 174.700 -0.123 0.000 0.973 14 T CA -0.856 60.884 62.100 -0.600 0.000 0.949 14 T CB 0.764 69.324 68.868 -0.514 0.000 1.075 14 T HN 0.350 nan 8.240 nan 0.000 0.537 15 L N 0.451 121.567 121.223 -0.178 0.000 2.012 15 L HA -0.134 4.247 4.340 0.069 0.000 0.210 15 L C 1.954 178.716 176.870 -0.179 0.000 1.073 15 L CA 2.414 57.206 54.840 -0.080 0.000 0.748 15 L CB -1.319 40.653 42.059 -0.146 0.000 0.891 15 L HN 0.778 nan 8.230 nan 0.000 0.431 16 D N -0.533 119.804 120.400 -0.105 0.000 2.144 16 D HA -0.211 4.470 4.640 0.069 0.000 0.199 16 D C 2.015 178.378 176.300 0.104 0.000 0.984 16 D CA 1.321 55.324 54.000 0.005 0.000 0.834 16 D CB 0.052 40.850 40.800 -0.003 0.000 0.955 16 D HN 0.483 nan 8.370 nan 0.000 0.465 17 E N 0.325 120.583 120.200 0.097 0.000 2.072 17 E HA -0.108 4.284 4.350 0.069 0.000 0.190 17 E C 2.113 178.867 176.600 0.256 0.000 0.982 17 E CA 0.286 56.789 56.400 0.172 0.000 0.803 17 E CB -0.020 29.772 29.700 0.154 0.000 0.755 17 E HN 0.279 nan 8.360 nan 0.000 0.453 18 I N 0.669 121.382 120.570 0.237 0.000 2.226 18 I HA -0.254 3.957 4.170 0.069 0.000 0.245 18 I C 1.698 178.073 176.117 0.431 0.000 1.100 18 I CA 1.627 63.093 61.300 0.276 0.000 1.374 18 I CB -0.306 37.815 38.000 0.202 0.000 1.057 18 I HN 0.082 nan 8.210 nan 0.000 0.413 19 Y N 1.693 122.098 120.300 0.175 0.000 2.200 19 Y HA -0.200 4.370 4.550 0.034 0.000 0.290 19 Y C 2.551 178.501 175.900 0.083 0.000 1.137 19 Y CA 1.184 59.382 58.100 0.164 0.000 1.163 19 Y CB -1.103 37.485 38.460 0.214 0.000 0.988 19 Y HN 0.280 nan 8.280 nan 0.000 0.518 20 D N -0.688 119.864 120.400 0.253 0.000 2.117 20 D HA -0.193 4.488 4.640 0.069 0.000 0.197 20 D C 2.152 178.482 176.300 0.051 0.000 0.987 20 D CA 0.962 55.036 54.000 0.124 0.000 0.829 20 D CB -0.826 40.050 40.800 0.126 0.000 0.961 20 D HN 0.307 nan 8.370 nan 0.000 0.460 21 F N 1.252 121.175 119.950 -0.045 0.000 2.120 21 F HA -0.258 4.307 4.527 0.063 0.000 0.300 21 F C 2.282 177.972 175.800 -0.183 0.000 1.095 21 F CA 1.509 59.372 58.000 -0.228 0.000 1.249 21 F CB -0.248 38.414 39.000 -0.563 0.000 0.995 21 F HN -0.137 nan 8.300 nan 0.000 0.480 22 M N 0.091 119.603 119.600 -0.147 0.000 2.117 22 M HA -0.222 4.299 4.480 0.069 0.000 0.262 22 M C 1.820 177.909 176.300 -0.352 0.000 1.065 22 M CA 1.865 57.007 55.300 -0.263 0.000 1.114 22 M CB -0.669 31.829 32.600 -0.169 0.000 1.361 22 M HN 0.080 nan 8.290 nan 0.000 0.408 23 D N 0.799 121.041 120.400 -0.264 0.000 2.104 23 D HA -0.131 4.550 4.640 0.069 0.000 0.194 23 D C 2.105 178.256 176.300 -0.248 0.000 0.994 23 D CA 1.311 55.175 54.000 -0.228 0.000 0.830 23 D CB -0.478 40.236 40.800 -0.144 0.000 0.959 23 D HN 0.336 nan 8.370 nan 0.000 0.452 24 L N 0.055 121.107 121.223 -0.285 0.000 2.012 24 L HA -0.192 4.190 4.340 0.069 0.000 0.210 24 L C 2.528 179.216 176.870 -0.304 0.000 1.073 24 L CA 0.633 55.313 54.840 -0.266 0.000 0.748 24 L CB -0.457 41.452 42.059 -0.250 0.000 0.891 24 L HN 0.075 nan 8.230 nan 0.000 0.431 25 L N -0.563 120.378 121.223 -0.470 0.000 2.046 25 L HA -0.158 4.224 4.340 0.069 0.000 0.208 25 L C 2.368 179.125 176.870 -0.188 0.000 1.077 25 L CA 1.492 56.119 54.840 -0.354 0.000 0.747 25 L CB -0.269 41.457 42.059 -0.555 0.000 0.896 25 L HN -0.081 nan 8.230 nan 0.000 0.432 26 V N -0.272 119.495 119.914 -0.245 0.000 2.358 26 V HA -0.265 3.896 4.120 0.069 0.000 0.246 26 V C 2.730 178.731 176.094 -0.155 0.000 1.047 26 V CA 1.547 63.728 62.300 -0.198 0.000 1.035 26 V CB -1.221 30.464 31.823 -0.229 0.000 0.658 26 V HN 0.582 nan 8.190 nan 0.000 0.452 27 A N -0.754 121.967 122.820 -0.164 0.000 1.933 27 A HA -0.278 4.084 4.320 0.069 0.000 0.218 27 A C 2.158 179.644 177.584 -0.163 0.000 1.175 27 A CA 1.870 53.822 52.037 -0.143 0.000 0.628 27 A CB -0.439 18.483 19.000 -0.132 0.000 0.814 27 A HN 0.625 nan 8.150 nan 0.000 0.444 28 Q N -1.389 118.286 119.800 -0.208 0.000 2.230 28 Q HA -0.045 4.336 4.340 0.069 0.000 0.202 28 Q C -0.028 175.602 176.000 -0.617 0.000 0.963 28 Q CA 0.992 56.573 55.803 -0.371 0.000 0.866 28 Q CB 0.125 28.640 28.738 -0.372 0.000 0.931 28 Q HN 0.791 nan 8.270 nan 0.000 0.452 29 H N -1.347 117.663 119.070 -0.099 0.000 2.712 29 H HA 0.144 4.741 4.556 0.068 0.000 0.226 29 H C -2.016 173.251 175.328 -0.102 0.000 1.422 29 H CA -1.346 54.655 56.048 -0.079 0.000 1.270 29 H CB 0.963 30.692 29.762 -0.056 0.000 1.891 29 H HN 0.136 nan 8.280 nan 0.000 0.518 30 P HA -0.128 nan 4.420 nan 0.000 0.220 30 P C 1.204 178.469 177.300 -0.059 0.000 1.148 30 P CA 1.084 64.144 63.100 -0.067 0.000 0.803 30 P CB 0.661 32.319 31.700 -0.069 0.000 0.782 31 E N -1.385 118.795 120.200 -0.032 0.000 2.435 31 E HA -0.010 4.382 4.350 0.069 0.000 0.195 31 E C 1.518 178.082 176.600 -0.061 0.000 1.029 31 E CA 0.296 56.673 56.400 -0.037 0.000 0.865 31 E CB -0.446 29.247 29.700 -0.012 0.000 0.833 31 E HN 0.123 nan 8.360 nan 0.000 0.510 32 L N -1.209 119.978 121.223 -0.061 0.000 2.653 32 L HA 0.316 4.698 4.340 0.069 0.000 0.230 32 L C -0.154 176.605 176.870 -0.186 0.000 1.055 32 L CA 0.243 55.022 54.840 -0.102 0.000 0.880 32 L CB 1.114 43.145 42.059 -0.048 0.000 1.195 32 L HN -0.083 nan 8.230 nan 0.000 0.492 33 V N -0.094 119.688 119.914 -0.221 0.000 2.588 33 V HA 0.736 4.897 4.120 0.069 0.000 0.304 33 V C -0.885 175.014 176.094 -0.324 0.000 1.042 33 V CA -0.129 61.907 62.300 -0.440 0.000 0.877 33 V CB 1.891 33.364 31.823 -0.582 0.000 0.996 33 V HN 0.183 nan 8.190 nan 0.000 0.425 34 S N 5.813 121.302 115.700 -0.352 0.000 2.500 34 S HA 0.538 5.050 4.470 0.069 0.000 0.301 34 S C -0.807 173.646 174.600 -0.245 0.000 1.092 34 S CA -0.680 57.382 58.200 -0.231 0.000 1.030 34 S CB 1.562 64.673 63.200 -0.148 0.000 1.031 34 S HN 0.885 nan 8.310 nan 0.000 0.483 35 K N 3.806 124.078 120.400 -0.214 0.000 2.240 35 K HA 0.521 4.883 4.320 0.069 0.000 0.271 35 K C -1.254 175.280 176.600 -0.109 0.000 1.018 35 K CA -0.460 55.692 56.287 -0.225 0.000 0.874 35 K CB 0.364 32.633 32.500 -0.385 0.000 1.098 35 K HN 0.559 nan 8.250 nan 0.000 0.458 36 L N 3.605 124.824 121.223 -0.006 0.000 2.334 36 L HA 0.388 4.770 4.340 0.069 0.000 0.276 36 L C -0.238 176.748 176.870 0.193 0.000 1.014 36 L CA -0.913 53.982 54.840 0.091 0.000 0.815 36 L CB 1.805 43.936 42.059 0.119 0.000 1.268 36 L HN 0.641 nan 8.230 nan 0.000 0.428 37 Q N 3.129 123.048 119.800 0.199 0.000 2.400 37 Q HA 0.308 4.689 4.340 0.069 0.000 0.255 37 Q C 0.419 176.477 176.000 0.095 0.000 1.008 37 Q CA -0.355 55.557 55.803 0.183 0.000 0.841 37 Q CB 1.281 30.137 28.738 0.196 0.000 1.220 37 Q HN 0.805 nan 8.270 nan 0.000 0.474 38 I N 0.210 120.812 120.570 0.053 0.000 3.883 38 I HA 0.530 4.741 4.170 0.069 0.000 0.326 38 I C 0.545 176.706 176.117 0.072 0.000 1.283 38 I CA 0.029 61.370 61.300 0.067 0.000 1.161 38 I CB 0.602 38.587 38.000 -0.025 0.000 1.012 38 I HN 0.510 nan 8.210 nan 0.000 0.421 39 G N 0.640 109.459 108.800 0.032 0.000 2.320 39 G HA2 0.506 4.508 3.960 0.069 0.000 0.296 39 G HA3 0.506 4.508 3.960 0.069 0.000 0.296 39 G C -1.704 173.184 174.900 -0.019 0.000 1.306 39 G CA -1.102 44.009 45.100 0.019 0.000 0.836 39 G HN 0.114 nan 8.290 nan 0.000 0.517 40 R N -0.212 120.284 120.500 -0.007 0.000 2.686 40 R HA 0.674 5.056 4.340 0.069 0.000 0.286 40 R C 0.700 177.007 176.300 0.011 0.000 0.969 40 R CA -0.267 55.824 56.100 -0.015 0.000 0.898 40 R CB 2.047 32.336 30.300 -0.019 0.000 1.183 40 R HN 0.896 nan 8.270 nan 0.000 0.456 41 S N 1.174 116.893 115.700 0.031 0.000 2.617 41 S HA -0.042 4.470 4.470 0.069 0.000 0.259 41 S C 1.064 175.705 174.600 0.069 0.000 1.301 41 S CA -0.358 57.890 58.200 0.080 0.000 0.984 41 S CB 0.289 63.559 63.200 0.116 0.000 0.954 41 S HN 0.713 nan 8.310 nan 0.000 0.572 42 Y N 1.039 121.357 120.300 0.029 0.000 2.151 42 Y HA -0.115 4.478 4.550 0.072 0.000 0.284 42 Y C 2.013 177.924 175.900 0.018 0.000 1.166 42 Y CA 2.226 60.337 58.100 0.019 0.000 1.163 42 Y CB -0.289 38.183 38.460 0.022 0.000 0.974 42 Y HN 0.804 nan 8.280 nan 0.000 0.511 43 E N -1.052 119.166 120.200 0.031 0.000 2.463 43 E HA 0.203 4.594 4.350 0.069 0.000 0.193 43 E C 1.167 177.751 176.600 -0.028 0.000 1.041 43 E CA 0.448 56.838 56.400 -0.016 0.000 0.879 43 E CB 0.126 29.879 29.700 0.089 0.000 0.997 43 E HN 0.629 nan 8.360 nan 0.000 0.478 44 G N 2.168 110.948 108.800 -0.033 0.000 2.159 44 G HA2 -0.270 3.731 3.960 0.069 0.000 0.227 44 G HA3 -0.270 3.731 3.960 0.069 0.000 0.227 44 G C 0.187 175.090 174.900 0.005 0.000 0.986 44 G CA -0.453 44.630 45.100 -0.028 0.000 0.651 44 G HN 0.140 nan 8.290 nan 0.000 0.523 45 R N 1.382 121.903 120.500 0.034 0.000 2.491 45 R HA 0.382 4.764 4.340 0.069 0.000 0.283 45 R C -2.124 174.177 176.300 0.002 0.000 1.072 45 R CA -1.378 54.759 56.100 0.060 0.000 1.048 45 R CB 0.507 30.871 30.300 0.107 0.000 0.983 45 R HN 0.128 nan 8.270 nan 0.000 0.450 46 P HA -0.035 nan 4.420 nan 0.000 0.266 46 P C -0.461 176.586 177.300 -0.423 0.000 1.195 46 P CA 0.637 63.517 63.100 -0.367 0.000 0.768 46 P CB 0.488 31.767 31.700 -0.701 0.000 0.838 47 I N 3.622 123.973 120.570 -0.365 0.000 2.355 47 I HA 0.250 4.462 4.170 0.069 0.000 0.288 47 I C -0.240 175.750 176.117 -0.212 0.000 0.999 47 I CA -0.772 60.406 61.300 -0.203 0.000 1.163 47 I CB 0.609 38.597 38.000 -0.019 0.000 1.316 47 I HN 0.228 nan 8.210 nan 0.000 0.454 48 Y N 5.321 125.596 120.300 -0.042 0.000 2.360 48 Y HA 0.563 5.144 4.550 0.052 0.000 0.337 48 Y C 0.058 175.938 175.900 -0.034 0.000 1.039 48 Y CA -1.090 56.947 58.100 -0.105 0.000 1.109 48 Y CB 1.887 40.183 38.460 -0.274 0.000 1.201 48 Y HN 0.139 nan 8.280 nan 0.000 0.458 49 V N 4.988 125.000 119.914 0.163 0.000 2.540 49 V HA 0.398 4.559 4.120 0.069 0.000 0.302 49 V C -0.392 175.729 176.094 0.045 0.000 1.035 49 V CA -1.066 61.293 62.300 0.098 0.000 0.873 49 V CB 1.857 33.738 31.823 0.097 0.000 0.992 49 V HN 0.552 nan 8.190 nan 0.000 0.428 50 L N 4.478 125.716 121.223 0.026 0.000 2.276 50 L HA 0.519 4.901 4.340 0.069 0.000 0.286 50 L C 0.197 176.971 176.870 -0.160 0.000 1.061 50 L CA -0.266 54.494 54.840 -0.134 0.000 0.807 50 L CB 1.120 43.109 42.059 -0.116 0.000 1.177 50 L HN 0.587 nan 8.230 nan 0.000 0.429 51 K N 3.882 124.062 120.400 -0.368 0.000 2.263 51 K HA 0.426 4.788 4.320 0.069 0.000 0.272 51 K C -1.332 174.925 176.600 -0.571 0.000 1.033 51 K CA -0.506 55.467 56.287 -0.523 0.000 0.884 51 K CB 0.684 32.920 32.500 -0.440 0.000 1.107 51 K HN 0.226 nan 8.250 nan 0.000 0.460 52 F N 2.276 122.042 119.950 -0.306 0.000 2.404 52 F HA 0.350 4.919 4.527 0.070 0.000 0.354 52 F C 0.496 176.133 175.800 -0.272 0.000 1.122 52 F CA -0.332 57.540 58.000 -0.214 0.000 1.080 52 F CB 1.867 40.794 39.000 -0.122 0.000 1.131 52 F HN 0.362 nan 8.300 nan 0.000 0.471 53 S N 0.657 116.276 115.700 -0.135 0.000 2.537 53 S HA 0.431 4.943 4.470 0.069 0.000 0.270 53 S C 0.246 174.738 174.600 -0.181 0.000 1.142 53 S CA -0.246 57.864 58.200 -0.150 0.000 0.870 53 S CB 1.368 64.495 63.200 -0.123 0.000 1.112 53 S HN 0.715 nan 8.310 nan 0.000 0.466 54 T N 0.314 114.753 114.554 -0.191 0.000 3.069 54 T HA 0.624 5.015 4.350 0.069 0.000 0.252 54 T C 1.058 175.701 174.700 -0.096 0.000 1.053 54 T CA 0.691 62.676 62.100 -0.192 0.000 0.964 54 T CB -0.174 68.544 68.868 -0.250 0.000 1.005 54 T HN 1.655 nan 8.240 nan 0.000 0.532 55 G N -0.291 108.464 108.800 -0.074 0.000 2.250 55 G HA2 0.466 4.467 3.960 0.069 0.000 0.252 55 G HA3 0.466 4.467 3.960 0.069 0.000 0.252 55 G C 0.015 174.900 174.900 -0.026 0.000 1.325 55 G CA -0.173 44.902 45.100 -0.042 0.000 1.091 55 G HN 1.705 nan 8.290 nan 0.000 0.476 56 G N -1.446 107.344 108.800 -0.016 0.000 2.758 56 G HA2 0.287 4.289 3.960 0.069 0.000 0.686 56 G HA3 0.287 4.289 3.960 0.069 0.000 0.686 56 G C 0.866 175.762 174.900 -0.005 0.000 1.389 56 G CA 0.628 45.722 45.100 -0.010 0.000 0.845 56 G HN 1.970 nan 8.290 nan 0.000 0.572 57 S N -0.371 115.324 115.700 -0.009 0.000 2.191 57 S HA -0.054 4.458 4.470 0.069 0.000 0.225 57 S C 1.342 175.927 174.600 -0.026 0.000 1.389 57 S CA 1.571 59.761 58.200 -0.017 0.000 2.444 57 S CB -0.249 62.940 63.200 -0.018 0.000 0.434 57 S HN 1.432 nan 8.310 nan 0.000 0.350 58 N N 0.367 119.038 118.700 -0.048 0.000 2.851 58 N HA 0.274 5.056 4.740 0.069 0.000 0.248 58 N C -0.720 174.767 175.510 -0.038 0.000 1.221 58 N CA -0.276 52.712 53.050 -0.103 0.000 0.847 58 N CB 0.414 38.766 38.487 -0.227 0.000 1.150 58 N HN 0.154 nan 8.380 nan 0.000 0.507 59 R N 1.879 122.397 120.500 0.029 0.000 2.679 59 R HA 0.181 4.562 4.340 0.069 0.000 0.268 59 R C -2.061 174.300 176.300 0.100 0.000 1.044 59 R CA -1.303 54.828 56.100 0.052 0.000 1.105 59 R CB 0.296 30.626 30.300 0.051 0.000 0.989 59 R HN 0.459 nan 8.270 nan 0.000 0.447 60 P HA -0.055 nan 4.420 nan 0.000 0.261 60 P C -1.343 176.016 177.300 0.098 0.000 1.173 60 P CA 0.382 63.533 63.100 0.086 0.000 0.760 60 P CB 0.730 32.477 31.700 0.079 0.000 0.783 61 A N 4.001 126.841 122.820 0.033 0.000 2.423 61 A HA 0.738 5.099 4.320 0.069 0.000 0.304 61 A C -0.724 177.071 177.584 0.352 0.000 1.104 61 A CA -0.744 51.360 52.037 0.112 0.000 0.757 61 A CB 1.155 20.081 19.000 -0.124 0.000 1.313 61 A HN 0.380 nan 8.150 nan 0.000 0.423 62 I N 1.409 122.279 120.570 0.501 0.000 2.336 62 I HA 0.219 4.430 4.170 0.069 0.000 0.292 62 I C -0.381 176.198 176.117 0.770 0.000 0.991 62 I CA -0.365 61.266 61.300 0.552 0.000 1.227 62 I CB 1.063 39.248 38.000 0.308 0.000 1.366 62 I HN 0.790 nan 8.210 nan 0.000 0.466 63 W N 8.427 130.023 121.300 0.492 0.000 2.417 63 W HA 0.601 5.301 4.660 0.066 0.000 0.317 63 W C -1.549 174.985 176.519 0.026 0.000 1.121 63 W CA -0.594 56.828 57.345 0.128 0.000 1.208 63 W CB 1.491 30.697 29.460 -0.424 0.000 1.253 63 W HN 0.340 nan 8.180 nan 0.000 0.533 64 I N 5.254 125.341 120.570 -0.805 0.000 2.512 64 I HA 0.112 4.323 4.170 0.069 0.000 0.287 64 I C -0.987 174.665 176.117 -0.775 0.000 1.069 64 I CA -0.622 60.376 61.300 -0.502 0.000 1.056 64 I CB 2.050 40.034 38.000 -0.026 0.000 1.229 64 I HN 0.336 nan 8.210 nan 0.000 0.429 65 D N 6.633 126.814 120.400 -0.366 0.000 2.342 65 D HA 0.782 5.464 4.640 0.069 0.000 0.243 65 D C -1.019 175.296 176.300 0.025 0.000 1.019 65 D CA -0.490 53.471 54.000 -0.065 0.000 0.864 65 D CB 2.009 43.005 40.800 0.327 0.000 1.315 65 D HN 0.248 nan 8.370 nan 0.000 0.468 66 L N 0.706 121.934 121.223 0.009 0.000 2.327 66 L HA 0.734 5.116 4.340 0.069 0.000 0.258 66 L C 1.228 178.082 176.870 -0.025 0.000 1.024 66 L CA -0.769 54.063 54.840 -0.013 0.000 0.825 66 L CB 2.050 44.087 42.059 -0.037 0.000 1.386 66 L HN 0.811 nan 8.230 nan 0.000 0.417 67 G N 0.489 109.264 108.800 -0.042 0.000 2.168 67 G HA2 -0.305 3.696 3.960 0.069 0.000 0.257 67 G HA3 -0.305 3.696 3.960 0.069 0.000 0.257 67 G C 0.888 175.802 174.900 0.024 0.000 0.997 67 G CA 0.784 45.881 45.100 -0.005 0.000 0.708 67 G HN 0.706 nan 8.290 nan 0.000 0.520 68 I N -0.346 120.188 120.570 -0.061 0.000 2.335 68 I HA -0.071 4.140 4.170 0.069 0.000 0.251 68 I C 1.174 177.295 176.117 0.007 0.000 1.129 68 I CA 1.111 62.398 61.300 -0.022 0.000 1.402 68 I CB 0.051 38.023 38.000 -0.047 0.000 1.069 68 I HN 0.464 nan 8.210 nan 0.000 0.424 69 H N -0.462 118.647 119.070 0.066 0.000 2.597 69 H HA 0.136 4.733 4.556 0.068 0.000 0.303 69 H C 1.452 176.866 175.328 0.142 0.000 1.057 69 H CA -0.104 56.002 56.048 0.098 0.000 1.261 69 H CB 1.107 30.933 29.762 0.108 0.000 1.397 69 H HN 0.150 nan 8.280 nan 0.000 0.461 70 S N 3.488 119.382 115.700 0.324 0.000 2.399 70 S HA -0.233 4.279 4.470 0.069 0.000 0.231 70 S C 1.892 176.803 174.600 0.519 0.000 1.022 70 S CA 0.971 59.441 58.200 0.450 0.000 0.983 70 S CB -0.100 63.422 63.200 0.538 0.000 0.803 70 S HN 0.718 nan 8.310 nan 0.000 0.480 71 R N 1.651 122.299 120.500 0.247 0.000 2.276 71 R HA 0.184 4.565 4.340 0.069 0.000 0.203 71 R C 0.339 176.708 176.300 0.115 0.000 1.017 71 R CA 0.674 56.798 56.100 0.039 0.000 1.010 71 R CB -0.601 29.517 30.300 -0.304 0.000 0.900 71 R HN 0.373 nan 8.270 nan 0.000 0.469 72 E N 1.130 121.502 120.200 0.288 0.000 2.222 72 E HA -0.053 4.338 4.350 0.069 0.000 0.312 72 E C -0.293 176.599 176.600 0.488 0.000 1.263 72 E CA -0.409 56.246 56.400 0.425 0.000 1.356 72 E CB -0.079 29.864 29.700 0.406 0.000 1.180 72 E HN 0.352 nan 8.360 nan 0.000 0.494 73 W N 0.723 122.115 121.300 0.154 0.000 2.342 73 W HA -0.191 4.514 4.660 0.074 0.000 0.297 73 W C 1.823 178.504 176.519 0.270 0.000 1.213 73 W CA 0.235 57.653 57.345 0.121 0.000 1.251 73 W CB -0.530 28.757 29.460 -0.289 0.000 1.136 73 W HN 0.445 nan 8.180 nan 0.000 0.526 74 I N 1.077 121.950 120.570 0.505 0.000 2.315 74 I HA -0.327 3.885 4.170 0.069 0.000 0.251 74 I C 2.642 178.911 176.117 0.253 0.000 1.125 74 I CA 2.462 64.027 61.300 0.441 0.000 1.392 74 I CB -0.980 37.222 38.000 0.338 0.000 1.065 74 I HN 0.070 nan 8.210 nan 0.000 0.424 75 T N -1.987 112.698 114.554 0.219 0.000 2.737 75 T HA -0.227 4.164 4.350 0.069 0.000 0.265 75 T C 1.824 176.525 174.700 0.003 0.000 1.038 75 T CA 1.561 63.713 62.100 0.087 0.000 1.144 75 T CB -0.574 68.354 68.868 0.100 0.000 0.866 75 T HN 0.395 nan 8.240 nan 0.000 0.434 76 Q N 1.518 121.328 119.800 0.016 0.000 2.124 76 Q HA 0.270 4.652 4.340 0.069 0.000 0.202 76 Q C 2.709 178.689 176.000 -0.033 0.000 0.977 76 Q CA 1.588 57.330 55.803 -0.101 0.000 0.850 76 Q CB -0.795 27.728 28.738 -0.358 0.000 0.901 76 Q HN 0.744 nan 8.270 nan 0.000 0.429 77 A N 0.164 123.039 122.820 0.092 0.000 1.858 77 A HA -0.216 4.146 4.320 0.069 0.000 0.216 77 A C 2.277 179.866 177.584 0.008 0.000 1.190 77 A CA 1.999 54.102 52.037 0.110 0.000 0.617 77 A CB -1.146 17.956 19.000 0.170 0.000 0.827 77 A HN 0.380 nan 8.150 nan 0.000 0.443 78 T N -0.081 114.416 114.554 -0.095 0.000 2.720 78 T HA -0.093 4.298 4.350 0.069 0.000 0.268 78 T C 1.965 176.386 174.700 -0.465 0.000 1.037 78 T CA 1.618 63.519 62.100 -0.332 0.000 1.144 78 T CB -0.800 67.772 68.868 -0.494 0.000 0.864 78 T HN 0.624 nan 8.240 nan 0.000 0.444 79 G N 1.167 109.763 108.800 -0.341 0.000 2.491 79 G HA2 -0.222 3.780 3.960 0.069 0.000 0.218 79 G HA3 -0.222 3.780 3.960 0.069 0.000 0.218 79 G C 1.716 176.532 174.900 -0.138 0.000 1.180 79 G CA 1.093 46.062 45.100 -0.219 0.000 0.774 79 G HN 0.442 nan 8.290 nan 0.000 0.562 80 V N -0.538 119.279 119.914 -0.161 0.000 2.332 80 V HA -0.186 3.975 4.120 0.069 0.000 0.248 80 V C 2.265 178.240 176.094 -0.198 0.000 1.055 80 V CA 1.993 64.078 62.300 -0.358 0.000 1.038 80 V CB -0.618 30.867 31.823 -0.563 0.000 0.651 80 V HN 0.619 nan 8.190 nan 0.000 0.450 81 W N 0.007 121.172 121.300 -0.225 0.000 2.335 81 W HA -0.208 4.492 4.660 0.067 0.000 0.311 81 W C 2.299 178.612 176.519 -0.343 0.000 1.213 81 W CA 1.674 58.846 57.345 -0.289 0.000 1.274 81 W CB -0.374 28.956 29.460 -0.215 0.000 1.148 81 W HN 0.212 nan 8.180 nan 0.000 0.498 82 F N 0.580 120.352 119.950 -0.297 0.000 2.095 82 F HA -0.205 4.364 4.527 0.069 0.000 0.298 82 F C 2.527 177.388 175.800 -1.566 0.000 1.104 82 F CA 1.485 58.935 58.000 -0.916 0.000 1.232 82 F CB -1.790 36.812 39.000 -0.663 0.000 0.987 82 F HN 0.007 nan 8.300 nan 0.000 0.475 83 A N -0.283 122.114 122.820 -0.704 0.000 1.908 83 A HA -0.265 4.096 4.320 0.069 0.000 0.218 83 A C 2.241 179.637 177.584 -0.314 0.000 1.181 83 A CA 2.143 53.949 52.037 -0.386 0.000 0.627 83 A CB -0.674 18.482 19.000 0.260 0.000 0.818 83 A HN 0.242 nan 8.150 nan 0.000 0.445 84 K N 0.337 120.545 120.400 -0.320 0.000 2.057 84 K HA -0.152 4.209 4.320 0.069 0.000 0.206 84 K C 1.983 178.208 176.600 -0.624 0.000 1.050 84 K CA 2.068 58.139 56.287 -0.359 0.000 0.935 84 K CB -0.252 32.013 32.500 -0.392 0.000 0.715 84 K HN 0.311 nan 8.250 nan 0.000 0.439 85 K N -0.222 119.561 120.400 -1.028 0.000 2.057 85 K HA -0.070 4.291 4.320 0.069 0.000 0.207 85 K C 1.790 177.896 176.600 -0.823 0.000 1.049 85 K CA 1.447 57.044 56.287 -1.150 0.000 0.931 85 K CB -0.485 30.995 32.500 -1.700 0.000 0.714 85 K HN 0.084 nan 8.250 nan 0.000 0.440 86 F N 1.263 120.682 119.950 -0.886 0.000 2.091 86 F HA -0.194 4.375 4.527 0.069 0.000 0.299 86 F C 2.567 178.266 175.800 -0.169 0.000 1.103 86 F CA 1.774 59.377 58.000 -0.661 0.000 1.228 86 F CB -1.870 36.641 39.000 -0.815 0.000 0.984 86 F HN 0.327 nan 8.300 nan 0.000 0.477 87 T N -2.012 112.496 114.554 -0.077 0.000 2.915 87 T HA -0.142 4.250 4.350 0.069 0.000 0.269 87 T C 1.599 176.202 174.700 -0.163 0.000 1.071 87 T CA 1.501 63.473 62.100 -0.213 0.000 1.132 87 T CB -0.425 68.049 68.868 -0.656 0.000 0.878 87 T HN 0.403 nan 8.240 nan 0.000 0.479 88 E N 0.861 120.945 120.200 -0.194 0.000 2.112 88 E HA 0.013 4.405 4.350 0.069 0.000 0.190 88 E C 1.946 178.517 176.600 -0.047 0.000 0.979 88 E CA 0.767 57.084 56.400 -0.138 0.000 0.814 88 E CB -0.081 29.484 29.700 -0.226 0.000 0.762 88 E HN 0.406 nan 8.360 nan 0.000 0.460 89 N N -0.224 118.460 118.700 -0.026 0.000 2.424 89 N HA -0.049 4.732 4.740 0.069 0.000 0.178 89 N C -0.380 175.307 175.510 0.295 0.000 1.060 89 N CA 0.144 53.250 53.050 0.093 0.000 0.901 89 N CB 0.092 38.568 38.487 -0.018 0.000 0.979 89 N HN 0.091 nan 8.380 nan 0.000 0.451 90 Y N 0.678 121.117 120.300 0.232 0.000 2.496 90 Y HA 0.310 4.902 4.550 0.070 0.000 0.334 90 Y C 1.522 177.465 175.900 0.071 0.000 1.080 90 Y CA 0.558 58.754 58.100 0.160 0.000 1.355 90 Y CB 0.096 38.620 38.460 0.107 0.000 1.193 90 Y HN 0.292 nan 8.280 nan 0.000 0.523 91 G N 4.327 112.693 108.800 -0.722 0.000 2.184 91 G HA2 -0.303 3.698 3.960 0.069 0.000 0.264 91 G HA3 -0.303 3.698 3.960 0.069 0.000 0.264 91 G C 0.895 175.684 174.900 -0.186 0.000 0.975 91 G CA 0.725 45.543 45.100 -0.470 0.000 0.642 91 G HN 0.554 nan 8.290 nan 0.000 0.536 92 Q N -0.510 119.237 119.800 -0.088 0.000 2.387 92 Q HA 0.143 4.525 4.340 0.069 0.000 0.212 92 Q C 0.996 176.994 176.000 -0.002 0.000 0.925 92 Q CA 1.050 56.837 55.803 -0.028 0.000 0.901 92 Q CB -0.012 28.724 28.738 -0.003 0.000 1.020 92 Q HN 0.612 nan 8.270 nan 0.000 0.545 93 N N 1.938 120.664 118.700 0.044 0.000 2.444 93 N HA 0.168 4.949 4.740 0.069 0.000 0.262 93 N C -2.194 173.355 175.510 0.066 0.000 0.974 93 N CA -1.778 51.323 53.050 0.085 0.000 0.933 93 N CB 1.716 40.307 38.487 0.173 0.000 1.137 93 N HN -0.273 nan 8.380 nan 0.000 0.498 94 P HA -0.129 nan 4.420 nan 0.000 0.217 94 P C 1.111 178.414 177.300 0.004 0.000 1.150 94 P CA 0.881 63.976 63.100 -0.009 0.000 0.832 94 P CB 0.296 31.989 31.700 -0.011 0.000 0.787 95 S N -1.601 114.124 115.700 0.042 0.000 2.338 95 S HA -0.146 4.366 4.470 0.069 0.000 0.218 95 S C 1.792 176.451 174.600 0.098 0.000 1.032 95 S CA 0.839 59.070 58.200 0.051 0.000 0.999 95 S CB -1.126 62.104 63.200 0.049 0.000 0.905 95 S HN 0.022 nan 8.310 nan 0.000 0.439 96 F N 1.703 121.683 119.950 0.050 0.000 2.126 96 F HA -0.138 4.430 4.527 0.068 0.000 0.299 96 F C 2.794 178.659 175.800 0.107 0.000 1.096 96 F CA 2.044 60.104 58.000 0.100 0.000 1.255 96 F CB -0.709 38.410 39.000 0.198 0.000 0.997 96 F HN 0.367 nan 8.300 nan 0.000 0.479 97 T N -0.501 114.016 114.554 -0.062 0.000 2.759 97 T HA -0.201 4.190 4.350 0.069 0.000 0.269 97 T C 1.975 176.630 174.700 -0.076 0.000 1.042 97 T CA 1.435 63.462 62.100 -0.121 0.000 1.140 97 T CB -0.573 68.081 68.868 -0.358 0.000 0.864 97 T HN 0.327 nan 8.240 nan 0.000 0.455 98 A N 0.392 123.167 122.820 -0.076 0.000 2.014 98 A HA 0.192 4.553 4.320 0.069 0.000 0.218 98 A C 2.293 179.824 177.584 -0.088 0.000 1.163 98 A CA 1.095 53.097 52.037 -0.059 0.000 0.652 98 A CB -0.634 18.341 19.000 -0.043 0.000 0.808 98 A HN 0.623 nan 8.150 nan 0.000 0.449 99 I N -0.528 119.953 120.570 -0.150 0.000 2.142 99 I HA -0.253 3.958 4.170 0.069 0.000 0.240 99 I C 2.381 178.359 176.117 -0.231 0.000 1.078 99 I CA 1.293 62.484 61.300 -0.182 0.000 1.343 99 I CB -0.182 37.721 38.000 -0.162 0.000 1.046 99 I HN 0.276 nan 8.210 nan 0.000 0.405 100 L N -0.052 120.944 121.223 -0.380 0.000 2.313 100 L HA -0.157 4.225 4.340 0.069 0.000 0.214 100 L C 1.654 178.416 176.870 -0.180 0.000 1.119 100 L CA 0.854 55.487 54.840 -0.345 0.000 0.809 100 L CB -0.440 41.285 42.059 -0.556 0.000 0.933 100 L HN 0.276 nan 8.230 nan 0.000 0.449 101 D N -0.854 119.514 120.400 -0.053 0.000 2.350 101 D HA -0.103 4.579 4.640 0.069 0.000 0.216 101 D C 1.835 178.115 176.300 -0.032 0.000 0.968 101 D CA 0.886 54.884 54.000 -0.004 0.000 0.894 101 D CB 0.443 41.269 40.800 0.043 0.000 0.909 101 D HN 0.189 nan 8.370 nan 0.000 0.520 102 S N -1.403 114.267 115.700 -0.050 0.000 2.663 102 S HA 0.256 4.768 4.470 0.069 0.000 0.247 102 S C 0.710 175.297 174.600 -0.022 0.000 1.074 102 S CA -0.205 57.977 58.200 -0.030 0.000 0.955 102 S CB 1.477 64.662 63.200 -0.025 0.000 0.901 102 S HN 0.049 nan 8.310 nan 0.000 0.505 103 M N 1.528 121.105 119.600 -0.039 0.000 2.619 103 M HA 0.465 4.987 4.480 0.069 0.000 0.297 103 M C -1.812 174.475 176.300 -0.022 0.000 1.229 103 M CA -0.730 54.568 55.300 -0.002 0.000 0.860 103 M CB 1.953 34.559 32.600 0.010 0.000 1.741 103 M HN -0.097 nan 8.290 nan 0.000 0.462 104 D N 1.649 122.075 120.400 0.044 0.000 2.217 104 D HA 0.663 5.344 4.640 0.069 0.000 0.248 104 D C -0.853 175.497 176.300 0.083 0.000 1.008 104 D CA -0.137 53.873 54.000 0.017 0.000 0.914 104 D CB 1.792 42.623 40.800 0.051 0.000 1.182 104 D HN 0.379 nan 8.370 nan 0.000 0.451 105 I N 1.033 121.595 120.570 -0.014 0.000 2.436 105 I HA 0.301 4.512 4.170 0.069 0.000 0.289 105 I C -0.807 175.336 176.117 0.044 0.000 1.010 105 I CA -0.737 60.620 61.300 0.096 0.000 1.098 105 I CB 1.182 39.097 38.000 -0.142 0.000 1.266 105 I HN 0.059 nan 8.210 nan 0.000 0.434 106 F N 6.750 126.904 119.950 0.339 0.000 2.411 106 F HA 0.546 5.113 4.527 0.066 0.000 0.352 106 F C -0.364 175.404 175.800 -0.053 0.000 1.123 106 F CA -0.689 57.470 58.000 0.266 0.000 1.044 106 F CB 1.664 40.994 39.000 0.551 0.000 1.135 106 F HN 0.222 nan 8.300 nan 0.000 0.461 107 L N 3.935 125.240 121.223 0.136 0.000 2.349 107 L HA 0.472 4.853 4.340 0.069 0.000 0.278 107 L C -0.736 176.092 176.870 -0.070 0.000 0.996 107 L CA -0.295 54.565 54.840 0.033 0.000 0.825 107 L CB 1.634 43.919 42.059 0.376 0.000 1.243 107 L HN 0.624 nan 8.230 nan 0.000 0.412 108 E N 4.648 124.695 120.200 -0.254 0.000 2.063 108 E HA 0.266 4.658 4.350 0.069 0.000 0.265 108 E C 0.419 177.017 176.600 -0.003 0.000 0.919 108 E CA -0.177 56.171 56.400 -0.085 0.000 0.756 108 E CB 0.800 30.476 29.700 -0.040 0.000 1.120 108 E HN 0.827 nan 8.360 nan 0.000 0.414 109 I N 3.040 123.639 120.570 0.048 0.000 2.286 109 I HA -0.086 4.125 4.170 0.069 0.000 0.245 109 I C 0.342 176.444 176.117 -0.024 0.000 1.104 109 I CA 0.593 61.905 61.300 0.020 0.000 1.397 109 I CB 0.398 38.423 38.000 0.043 0.000 1.072 109 I HN 0.276 nan 8.210 nan 0.000 0.417 110 V N 0.891 120.829 119.914 0.041 0.000 2.327 110 V HA 0.144 4.305 4.120 0.069 0.000 0.272 110 V C 0.778 176.932 176.094 0.100 0.000 1.019 110 V CA -0.274 62.016 62.300 -0.017 0.000 0.814 110 V CB 0.709 32.499 31.823 -0.055 0.000 1.040 110 V HN 0.162 nan 8.190 nan 0.000 0.440 111 T N 1.382 115.995 114.554 0.098 0.000 2.867 111 T HA -0.107 4.285 4.350 0.069 0.000 0.268 111 T C 0.957 175.755 174.700 0.164 0.000 1.057 111 T CA 1.510 63.707 62.100 0.162 0.000 1.136 111 T CB -0.107 68.875 68.868 0.190 0.000 0.874 111 T HN 0.683 nan 8.240 nan 0.000 0.466 112 N N 1.056 119.852 118.700 0.160 0.000 2.804 112 N HA 0.173 4.954 4.740 0.069 0.000 0.251 112 N C -2.547 173.111 175.510 0.246 0.000 1.250 112 N CA -1.893 51.278 53.050 0.202 0.000 0.820 112 N CB 1.633 40.251 38.487 0.219 0.000 1.156 112 N HN -0.054 nan 8.380 nan 0.000 0.512 113 P HA -0.031 nan 4.420 nan 0.000 0.217 113 P C 0.483 177.947 177.300 0.274 0.000 1.151 113 P CA 1.152 64.401 63.100 0.248 0.000 0.828 113 P CB 0.278 32.105 31.700 0.210 0.000 0.788 114 N N -0.503 118.341 118.700 0.240 0.000 2.106 114 N HA -0.098 4.684 4.740 0.069 0.000 0.188 114 N C 2.080 177.752 175.510 0.269 0.000 1.029 114 N CA 1.112 54.291 53.050 0.214 0.000 0.848 114 N CB -0.732 37.869 38.487 0.189 0.000 1.007 114 N HN 0.112 nan 8.380 nan 0.000 0.423 115 G N 0.816 109.824 108.800 0.347 0.000 2.446 115 G HA2 -0.280 3.722 3.960 0.069 0.000 0.217 115 G HA3 -0.280 3.722 3.960 0.069 0.000 0.217 115 G C 1.279 176.511 174.900 0.553 0.000 1.168 115 G CA 0.331 45.737 45.100 0.510 0.000 0.771 115 G HN 0.275 nan 8.290 nan 0.000 0.551 116 F N 2.194 122.336 119.950 0.321 0.000 2.069 116 F HA -0.068 4.495 4.527 0.059 0.000 0.298 116 F C 2.908 178.912 175.800 0.341 0.000 1.113 116 F CA 1.730 59.917 58.000 0.311 0.000 1.214 116 F CB -0.069 39.046 39.000 0.193 0.000 0.978 116 F HN 0.239 nan 8.300 nan 0.000 0.474 117 A N -0.343 122.620 122.820 0.239 0.000 1.940 117 A HA -0.251 4.110 4.320 0.069 0.000 0.219 117 A C 2.079 179.743 177.584 0.134 0.000 1.176 117 A CA 1.657 53.752 52.037 0.097 0.000 0.631 117 A CB -1.532 17.529 19.000 0.101 0.000 0.814 117 A HN 0.591 nan 8.150 nan 0.000 0.446 118 F N 1.595 121.574 119.950 0.049 0.000 2.186 118 F HA -0.159 4.406 4.527 0.063 0.000 0.299 118 F C 2.775 178.601 175.800 0.043 0.000 1.090 118 F CA 2.191 60.177 58.000 -0.023 0.000 1.307 118 F CB -0.311 38.567 39.000 -0.202 0.000 1.019 118 F HN 0.361 nan 8.300 nan 0.000 0.489 119 T N -2.721 111.966 114.554 0.222 0.000 2.803 119 T HA -0.258 4.133 4.350 0.069 0.000 0.269 119 T C 1.892 176.598 174.700 0.009 0.000 1.052 119 T CA 1.883 64.075 62.100 0.153 0.000 1.136 119 T CB -0.805 68.291 68.868 0.381 0.000 0.864 119 T HN 0.450 nan 8.240 nan 0.000 0.467 120 H N -0.107 118.970 119.070 0.012 0.000 2.448 120 H HA 0.217 4.818 4.556 0.075 0.000 0.292 120 H C 2.683 177.953 175.328 -0.097 0.000 1.035 120 H CA 1.293 57.324 56.048 -0.027 0.000 1.349 120 H CB 0.053 29.702 29.762 -0.188 0.000 1.425 120 H HN 0.494 nan 8.280 nan 0.000 0.539 121 S N -0.348 115.310 115.700 -0.071 0.000 2.387 121 S HA -0.055 4.456 4.470 0.069 0.000 0.221 121 S C 1.691 176.131 174.600 -0.267 0.000 1.041 121 S CA 1.126 59.239 58.200 -0.144 0.000 0.959 121 S CB 0.488 63.607 63.200 -0.135 0.000 0.843 121 S HN 0.265 nan 8.310 nan 0.000 0.488 122 E N 0.178 120.063 120.200 -0.525 0.000 2.717 122 E HA 0.360 4.751 4.350 0.069 0.000 0.204 122 E C -0.434 175.866 176.600 -0.501 0.000 0.911 122 E CA 0.006 56.032 56.400 -0.623 0.000 1.370 122 E CB 0.567 29.631 29.700 -1.060 0.000 1.315 122 E HN 0.327 nan 8.360 nan 0.000 0.643 123 N N 0.321 118.669 118.700 -0.588 0.000 2.549 123 N HA 0.139 4.921 4.740 0.069 0.000 0.281 123 N C 0.018 175.505 175.510 -0.039 0.000 1.084 123 N CA -0.149 52.806 53.050 -0.157 0.000 0.862 123 N CB 1.239 39.807 38.487 0.136 0.000 1.333 123 N HN -0.140 nan 8.380 nan 0.000 0.523 124 R N 3.366 123.794 120.500 -0.119 0.000 2.152 124 R HA 0.162 4.544 4.340 0.069 0.000 0.232 124 R C 0.669 176.852 176.300 -0.196 0.000 1.117 124 R CA 1.480 57.435 56.100 -0.242 0.000 0.981 124 R CB -0.305 29.787 30.300 -0.347 0.000 0.870 124 R HN 0.705 nan 8.270 nan 0.000 0.451 125 L N 0.084 121.269 121.223 -0.065 0.000 2.685 125 L HA 0.176 4.557 4.340 0.069 0.000 0.233 125 L C 0.178 177.044 176.870 -0.008 0.000 1.173 125 L CA -0.625 54.162 54.840 -0.087 0.000 0.961 125 L CB -0.180 41.834 42.059 -0.075 0.000 1.217 125 L HN 0.229 nan 8.230 nan 0.000 0.478 126 W N 2.548 123.855 121.300 0.013 0.000 2.251 126 W HA 0.020 4.723 4.660 0.072 0.000 0.327 126 W C 0.956 177.506 176.519 0.052 0.000 1.361 126 W CA 0.112 57.520 57.345 0.105 0.000 1.234 126 W CB 0.847 30.528 29.460 0.369 0.000 1.212 126 W HN 0.309 nan 8.180 nan 0.000 0.557 127 R N 2.870 122.989 120.500 -0.636 0.000 2.453 127 R HA 0.235 4.616 4.340 0.069 0.000 0.233 127 R C 0.210 176.378 176.300 -0.220 0.000 0.895 127 R CA 0.018 55.928 56.100 -0.318 0.000 1.028 127 R CB 0.131 30.189 30.300 -0.405 0.000 1.255 127 R HN 0.143 nan 8.270 nan 0.000 0.571 128 K N 1.152 121.174 120.400 -0.630 0.000 2.318 128 K HA 0.172 4.533 4.320 0.069 0.000 0.243 128 K C 0.150 176.924 176.600 0.290 0.000 1.047 128 K CA 0.192 56.385 56.287 -0.156 0.000 0.937 128 K CB 0.797 33.125 32.500 -0.286 0.000 1.225 128 K HN 0.218 nan 8.250 nan 0.000 0.506 129 T N -1.105 113.612 114.554 0.272 0.000 2.801 129 T HA 0.200 4.592 4.350 0.069 0.000 0.324 129 T C 0.751 175.638 174.700 0.312 0.000 1.088 129 T CA -0.391 61.877 62.100 0.278 0.000 0.975 129 T CB 0.476 69.424 68.868 0.135 0.000 1.316 129 T HN 0.379 nan 8.240 nan 0.000 0.533 130 R N 0.423 120.975 120.500 0.086 0.000 2.659 130 R HA 0.260 4.641 4.340 0.069 0.000 0.418 130 R C 0.335 176.397 176.300 -0.397 0.000 1.076 130 R CA -0.259 55.774 56.100 -0.112 0.000 1.093 130 R CB -0.162 30.052 30.300 -0.144 0.000 1.400 130 R HN 0.839 nan 8.270 nan 0.000 0.583 131 S N 0.168 115.509 115.700 -0.597 0.000 2.549 131 S HA 0.258 4.769 4.470 0.069 0.000 0.286 131 S C 0.998 175.207 174.600 -0.651 0.000 1.314 131 S CA -0.612 56.840 58.200 -1.248 0.000 1.062 131 S CB 1.266 64.071 63.200 -0.657 0.000 0.865 131 S HN 0.139 nan 8.310 nan 0.000 0.498 132 V N -0.220 119.319 119.914 -0.625 0.000 3.302 132 V HA 0.962 5.123 4.120 0.069 0.000 0.304 132 V C -0.022 176.033 176.094 -0.065 0.000 1.209 132 V CA -0.394 61.801 62.300 -0.176 0.000 1.032 132 V CB 0.456 32.257 31.823 -0.038 0.000 1.219 132 V HN 1.318 nan 8.190 nan 0.000 0.469 133 T N -0.822 113.728 114.554 -0.006 0.000 0.541 133 T HA 0.318 4.710 4.350 0.069 0.000 0.774 133 T C -0.273 174.436 174.700 0.015 0.000 0.992 133 T CA 0.713 62.829 62.100 0.027 0.000 4.077 133 T CB -1.782 67.126 68.868 0.065 0.000 2.303 133 T HN 2.789 nan 8.240 nan 0.000 0.398 134 S N 0.556 116.269 115.700 0.020 0.000 3.423 134 S HA 0.062 4.573 4.470 0.069 0.000 0.415 134 S C -0.171 174.433 174.600 0.007 0.000 1.163 134 S CA 0.643 58.856 58.200 0.021 0.000 1.786 134 S CB -0.963 62.254 63.200 0.027 0.000 1.133 134 S HN 1.643 nan 8.310 nan 0.000 0.362 135 S N 1.056 116.754 115.700 -0.003 0.000 2.506 135 S HA 0.660 5.171 4.470 0.069 0.000 0.245 135 S C -0.384 174.195 174.600 -0.034 0.000 1.088 135 S CA 0.413 58.607 58.200 -0.011 0.000 1.099 135 S CB 0.242 63.440 63.200 -0.004 0.000 0.805 135 S HN 0.837 nan 8.310 nan 0.000 0.461 136 S N 0.691 116.367 115.700 -0.040 0.000 2.556 136 S HA 0.534 5.046 4.470 0.069 0.000 0.271 136 S C -0.109 174.464 174.600 -0.045 0.000 1.135 136 S CA -0.648 57.515 58.200 -0.062 0.000 0.858 136 S CB 0.675 63.806 63.200 -0.114 0.000 1.114 136 S HN 0.125 nan 8.310 nan 0.000 0.468 137 L N 1.232 122.429 121.223 -0.043 0.000 2.554 137 L HA 0.361 4.742 4.340 0.069 0.000 0.225 137 L C 0.624 177.475 176.870 -0.032 0.000 1.104 137 L CA 0.335 55.157 54.840 -0.030 0.000 0.866 137 L CB -1.534 40.512 42.059 -0.022 0.000 1.047 137 L HN 0.499 nan 8.230 nan 0.000 0.468 138 c N 1.139 119.710 118.600 -0.047 0.000 2.452 138 c HA 0.511 5.122 4.570 0.069 0.000 0.379 138 c C 0.853 174.930 174.090 -0.022 0.000 1.275 138 c CA -0.915 55.397 56.329 -0.029 0.000 2.056 138 c CB 1.947 44.414 42.510 -0.072 0.000 2.506 138 c HN 0.173 nan 8.230 nan 0.000 0.560 139 V N 4.730 124.669 119.914 0.041 0.000 2.547 139 V HA 0.928 5.089 4.120 0.069 0.000 0.299 139 V C 0.147 176.365 176.094 0.206 0.000 1.040 139 V CA 1.115 63.430 62.300 0.024 0.000 0.913 139 V CB 0.968 32.712 31.823 -0.133 0.000 0.992 139 V HN 1.666 nan 8.190 nan 0.000 0.449 140 G N 3.785 112.654 108.800 0.115 0.000 2.692 140 G HA2 0.084 4.085 3.960 0.069 0.000 0.686 140 G HA3 0.084 4.085 3.960 0.069 0.000 0.686 140 G C -1.139 173.893 174.900 0.220 0.000 1.243 140 G CA -0.356 44.861 45.100 0.195 0.000 0.782 140 G HN 1.527 nan 8.290 nan 0.000 0.625 141 V N 1.410 121.418 119.914 0.156 0.000 2.715 141 V HA 0.556 4.718 4.120 0.069 0.000 0.310 141 V C 0.050 176.199 176.094 0.092 0.000 1.054 141 V CA -0.543 61.823 62.300 0.109 0.000 0.928 141 V CB 1.920 33.737 31.823 -0.011 0.000 1.007 141 V HN 0.933 nan 8.190 nan 0.000 0.437 142 D N 2.898 123.348 120.400 0.083 0.000 2.346 142 D HA 0.257 4.939 4.640 0.069 0.000 0.260 142 D C 0.877 177.303 176.300 0.209 0.000 1.252 142 D CA 0.301 54.395 54.000 0.156 0.000 0.895 142 D CB 1.733 42.621 40.800 0.146 0.000 1.097 142 D HN 0.645 nan 8.370 nan 0.000 0.489 143 A N 4.373 127.339 122.820 0.243 0.000 2.119 143 A HA -0.152 4.210 4.320 0.069 0.000 0.217 143 A C 1.735 179.551 177.584 0.387 0.000 1.153 143 A CA 0.492 52.656 52.037 0.212 0.000 0.692 143 A CB -0.178 18.924 19.000 0.170 0.000 0.799 143 A HN 0.530 nan 8.150 nan 0.000 0.458 144 N N -0.566 118.373 118.700 0.397 0.000 2.313 144 N HA 0.104 4.886 4.740 0.069 0.000 0.207 144 N C 0.860 176.610 175.510 0.400 0.000 1.141 144 N CA 0.210 53.524 53.050 0.441 0.000 0.830 144 N CB -0.174 38.506 38.487 0.322 0.000 1.008 144 N HN 0.399 nan 8.380 nan 0.000 0.481 145 R N -1.134 119.586 120.500 0.367 0.000 2.572 145 R HA 0.294 4.675 4.340 0.069 0.000 0.370 145 R C 0.861 177.347 176.300 0.309 0.000 1.005 145 R CA -0.061 56.206 56.100 0.279 0.000 1.146 145 R CB 0.169 30.579 30.300 0.182 0.000 1.390 145 R HN 0.154 nan 8.270 nan 0.000 0.553 146 N N -0.300 118.613 118.700 0.355 0.000 2.299 146 N HA -0.001 4.780 4.740 0.069 0.000 0.187 146 N C -0.541 175.027 175.510 0.098 0.000 1.099 146 N CA 0.009 53.197 53.050 0.230 0.000 0.867 146 N CB 0.405 38.866 38.487 -0.043 0.000 0.974 146 N HN 0.023 nan 8.380 nan 0.000 0.477 147 W N 1.387 122.741 121.300 0.091 0.000 2.184 147 W HA 0.149 4.850 4.660 0.069 0.000 0.338 147 W C 0.641 177.201 176.519 0.067 0.000 1.257 147 W CA -0.476 56.840 57.345 -0.050 0.000 1.243 147 W CB 0.227 29.652 29.460 -0.059 0.000 1.122 147 W HN -0.063 nan 8.180 nan 0.000 0.585 148 D N 1.997 122.503 120.400 0.176 0.000 2.671 148 D HA 0.337 5.018 4.640 0.069 0.000 0.228 148 D C -0.677 175.777 176.300 0.257 0.000 1.102 148 D CA 0.274 54.382 54.000 0.180 0.000 1.044 148 D CB -0.567 40.316 40.800 0.139 0.000 1.113 148 D HN 0.364 nan 8.370 nan 0.000 0.480 149 A N 1.043 123.944 122.820 0.134 0.000 3.005 149 A HA 0.556 4.917 4.320 0.069 0.000 0.308 149 A C 0.913 178.144 177.584 -0.588 0.000 1.173 149 A CA -0.266 51.681 52.037 -0.149 0.000 0.796 149 A CB 0.257 19.341 19.000 0.139 0.000 1.325 149 A HN 0.389 nan 8.150 nan 0.000 0.467 150 G N 0.665 108.972 108.800 -0.822 0.000 2.249 150 G HA2 -0.229 3.772 3.960 0.069 0.000 0.273 150 G HA3 -0.229 3.772 3.960 0.069 0.000 0.273 150 G C 0.148 174.919 174.900 -0.216 0.000 1.036 150 G CA 0.458 45.184 45.100 -0.622 0.000 0.824 150 G HN 1.781 nan 8.290 nan 0.000 0.504 151 F N 0.626 120.449 119.950 -0.212 0.000 2.623 151 F HA 0.349 4.917 4.527 0.069 0.000 0.383 151 F C 1.583 177.263 175.800 -0.200 0.000 1.077 151 F CA 1.612 59.511 58.000 -0.169 0.000 1.268 151 F CB 0.433 39.347 39.000 -0.143 0.000 1.053 151 F HN 1.146 nan 8.300 nan 0.000 0.571 152 G N 3.807 111.916 108.800 -1.152 0.000 2.184 152 G HA2 -0.314 3.687 3.960 0.069 0.000 0.264 152 G HA3 -0.314 3.687 3.960 0.069 0.000 0.264 152 G C 0.590 175.312 174.900 -0.297 0.000 0.975 152 G CA 0.317 44.850 45.100 -0.944 0.000 0.642 152 G HN 0.723 nan 8.290 nan 0.000 0.536 153 K N 0.608 120.890 120.400 -0.195 0.000 2.156 153 K HA 0.576 4.937 4.320 0.069 0.000 0.242 153 K C 1.178 177.769 176.600 -0.014 0.000 1.033 153 K CA -0.066 56.188 56.287 -0.054 0.000 0.878 153 K CB 0.372 32.872 32.500 -0.000 0.000 1.057 153 K HN 0.590 nan 8.250 nan 0.000 0.505 154 A N 0.061 122.894 122.820 0.023 0.000 2.520 154 A HA 0.364 4.726 4.320 0.069 0.000 0.235 154 A C 1.030 178.649 177.584 0.059 0.000 1.065 154 A CA 0.839 52.901 52.037 0.041 0.000 0.764 154 A CB -0.550 18.474 19.000 0.040 0.000 1.002 154 A HN 0.883 nan 8.150 nan 0.000 0.502 155 G N -0.821 108.024 108.800 0.075 0.000 2.148 155 G HA2 0.383 4.384 3.960 0.069 0.000 0.203 155 G HA3 0.383 4.384 3.960 0.069 0.000 0.203 155 G C 0.136 175.100 174.900 0.107 0.000 0.993 155 G CA 0.460 45.626 45.100 0.111 0.000 0.661 155 G HN 2.529 nan 8.290 nan 0.000 0.518 156 A N -1.283 121.588 122.820 0.084 0.000 2.608 156 A HA 0.939 5.300 4.320 0.069 0.000 0.292 156 A C -0.355 177.270 177.584 0.068 0.000 1.066 156 A CA 0.572 52.663 52.037 0.091 0.000 0.676 156 A CB 1.128 20.197 19.000 0.114 0.000 1.277 156 A HN 1.772 nan 8.150 nan 0.000 0.413 157 S N -0.284 115.401 115.700 -0.025 0.000 2.501 157 S HA 0.570 5.081 4.470 0.069 0.000 0.301 157 S C 0.850 175.242 174.600 -0.347 0.000 1.096 157 S CA 0.297 58.444 58.200 -0.088 0.000 1.063 157 S CB 1.234 64.415 63.200 -0.033 0.000 1.042 157 S HN 1.817 nan 8.310 nan 0.000 0.494 158 S N 2.437 118.016 115.700 -0.201 0.000 2.577 158 S HA 0.253 4.764 4.470 0.069 0.000 0.219 158 S C 0.077 174.672 174.600 -0.008 0.000 0.962 158 S CA -0.510 57.582 58.200 -0.180 0.000 0.921 158 S CB -0.148 63.085 63.200 0.056 0.000 0.789 158 S HN 0.466 nan 8.310 nan 0.000 0.497 159 S N 4.027 119.687 115.700 -0.067 0.000 2.475 159 S HA 0.366 4.878 4.470 0.069 0.000 0.281 159 S C -1.811 172.423 174.600 -0.610 0.000 1.198 159 S CA -1.141 56.921 58.200 -0.229 0.000 1.063 159 S CB 1.391 64.507 63.200 -0.141 0.000 0.972 159 S HN 0.154 nan 8.310 nan 0.000 0.486 160 P HA -0.081 nan 4.420 nan 0.000 0.216 160 P C 0.915 177.864 177.300 -0.585 0.000 1.153 160 P CA 1.059 63.336 63.100 -1.372 0.000 0.858 160 P CB -0.042 31.178 31.700 -0.799 0.000 0.789 161 c N -1.357 117.049 118.600 -0.323 0.000 2.437 161 c HA 0.054 4.665 4.570 0.069 0.000 0.283 161 c C 1.708 175.733 174.090 -0.109 0.000 1.424 161 c CA 0.165 56.403 56.329 -0.152 0.000 1.782 161 c CB -1.695 40.748 42.510 -0.113 0.000 1.833 161 c HN 0.242 nan 8.230 nan 0.000 0.532 162 S N 0.806 116.437 115.700 -0.115 0.000 2.562 162 S HA 0.009 4.521 4.470 0.069 0.000 0.281 162 S C 1.248 175.816 174.600 -0.053 0.000 1.333 162 S CA -0.090 58.073 58.200 -0.062 0.000 1.052 162 S CB 0.440 63.620 63.200 -0.034 0.000 0.884 162 S HN 0.417 nan 8.310 nan 0.000 0.506 163 E N 2.115 122.259 120.200 -0.093 0.000 2.268 163 E HA -0.079 4.312 4.350 0.069 0.000 0.195 163 E C 1.532 178.071 176.600 -0.102 0.000 0.995 163 E CA 1.306 57.615 56.400 -0.153 0.000 0.836 163 E CB -0.218 29.379 29.700 -0.171 0.000 0.763 163 E HN 0.820 nan 8.360 nan 0.000 0.491 164 T N -2.063 112.471 114.554 -0.035 0.000 3.269 164 T HA 0.057 4.448 4.350 0.069 0.000 0.269 164 T C 0.131 174.860 174.700 0.048 0.000 0.993 164 T CA -0.712 61.397 62.100 0.014 0.000 0.909 164 T CB -0.599 68.282 68.868 0.022 0.000 1.115 164 T HN -0.117 nan 8.240 nan 0.000 0.543 165 Y N 4.299 124.542 120.300 -0.095 0.000 2.620 165 Y HA 0.166 4.756 4.550 0.068 0.000 0.330 165 Y C 1.329 177.209 175.900 -0.033 0.000 1.186 165 Y CA -0.644 57.371 58.100 -0.142 0.000 1.467 165 Y CB 0.544 38.935 38.460 -0.115 0.000 1.262 165 Y HN 0.538 nan 8.280 nan 0.000 0.550 166 H N 3.176 121.957 119.070 -0.482 0.000 2.551 166 H HA 0.439 5.036 4.556 0.068 0.000 0.266 166 H C 0.990 176.068 175.328 -0.417 0.000 0.964 166 H CA -0.360 55.458 56.048 -0.384 0.000 1.180 166 H CB -0.339 29.156 29.762 -0.446 0.000 1.408 166 H HN 0.850 nan 8.280 nan 0.000 0.563 167 G N 0.836 109.104 108.800 -0.887 0.000 2.655 167 G HA2 -0.264 3.738 3.960 0.069 0.000 0.680 167 G HA3 -0.264 3.738 3.960 0.069 0.000 0.680 167 G C 0.694 175.554 174.900 -0.068 0.000 1.302 167 G CA -0.223 44.497 45.100 -0.633 0.000 0.872 167 G HN 0.539 nan 8.290 nan 0.000 0.540 168 K N -0.854 119.497 120.400 -0.081 0.000 2.057 168 K HA 0.129 4.490 4.320 0.069 0.000 0.207 168 K C 1.032 177.684 176.600 0.085 0.000 1.049 168 K CA 1.997 58.307 56.287 0.038 0.000 0.931 168 K CB -0.053 32.419 32.500 -0.047 0.000 0.714 168 K HN 1.373 nan 8.250 nan 0.000 0.440 169 Y N -2.423 117.827 120.300 -0.084 0.000 2.656 169 Y HA 0.622 5.213 4.550 0.069 0.000 0.334 169 Y C -1.141 174.133 175.900 -1.043 0.000 1.179 169 Y CA -1.990 55.814 58.100 -0.493 0.000 1.050 169 Y CB 0.693 38.977 38.460 -0.294 0.000 1.308 169 Y HN -0.008 nan 8.280 nan 0.000 0.456 170 A N 1.544 123.576 122.820 -1.314 0.000 2.520 170 A HA 0.314 4.675 4.320 0.069 0.000 0.245 170 A C 0.374 177.696 177.584 -0.437 0.000 1.072 170 A CA 0.473 51.817 52.037 -1.155 0.000 0.761 170 A CB -1.205 17.349 19.000 -0.744 0.000 1.004 170 A HN 1.075 nan 8.150 nan 0.000 0.499 171 N N 0.564 119.011 118.700 -0.422 0.000 2.782 171 N HA -0.269 4.513 4.740 0.069 0.000 0.251 171 N C 1.121 176.491 175.510 -0.233 0.000 1.101 171 N CA 0.734 53.574 53.050 -0.350 0.000 0.764 171 N CB -1.477 36.829 38.487 -0.302 0.000 1.122 171 N HN 0.917 nan 8.380 nan 0.000 0.561 172 S N -0.828 114.645 115.700 -0.378 0.000 2.383 172 S HA -0.154 4.357 4.470 0.069 0.000 0.229 172 S C 0.716 175.162 174.600 -0.257 0.000 1.030 172 S CA 0.965 58.854 58.200 -0.519 0.000 1.002 172 S CB 0.155 62.812 63.200 -0.904 0.000 0.829 172 S HN 0.232 nan 8.310 nan 0.000 0.467 173 E N 1.100 121.161 120.200 -0.231 0.000 2.259 173 E HA 0.281 4.673 4.350 0.069 0.000 0.281 173 E C 0.892 177.417 176.600 -0.124 0.000 1.027 173 E CA -0.242 56.076 56.400 -0.137 0.000 0.838 173 E CB 1.685 31.314 29.700 -0.119 0.000 1.066 173 E HN 0.072 nan 8.360 nan 0.000 0.401 174 V N 3.670 123.566 119.914 -0.030 0.000 2.490 174 V HA -0.277 3.885 4.120 0.069 0.000 0.250 174 V C 1.307 177.380 176.094 -0.035 0.000 1.061 174 V CA 2.004 64.293 62.300 -0.017 0.000 1.064 174 V CB -0.024 31.826 31.823 0.044 0.000 0.670 174 V HN 0.558 nan 8.190 nan 0.000 0.461 175 E N -0.364 119.830 120.200 -0.011 0.000 2.204 175 E HA -0.137 4.254 4.350 0.069 0.000 0.195 175 E C 1.969 178.529 176.600 -0.067 0.000 0.990 175 E CA 1.404 57.811 56.400 0.012 0.000 0.821 175 E CB -0.262 29.481 29.700 0.072 0.000 0.750 175 E HN 0.556 nan 8.360 nan 0.000 0.477 176 V N 0.561 120.339 119.914 -0.227 0.000 2.283 176 V HA -0.143 4.018 4.120 0.069 0.000 0.239 176 V C 2.122 177.866 176.094 -0.583 0.000 1.035 176 V CA 1.295 63.249 62.300 -0.577 0.000 1.018 176 V CB -0.405 30.891 31.823 -0.879 0.000 0.658 176 V HN 0.084 nan 8.190 nan 0.000 0.459 177 K N 1.100 121.250 120.400 -0.416 0.000 2.160 177 K HA -0.157 4.204 4.320 0.069 0.000 0.206 177 K C 2.263 178.754 176.600 -0.180 0.000 1.047 177 K CA 1.898 58.005 56.287 -0.301 0.000 0.930 177 K CB -0.850 31.541 32.500 -0.181 0.000 0.720 177 K HN 0.430 nan 8.250 nan 0.000 0.450 178 S N 0.240 115.875 115.700 -0.108 0.000 2.383 178 S HA -0.123 4.389 4.470 0.069 0.000 0.229 178 S C 1.686 176.304 174.600 0.031 0.000 1.030 178 S CA 1.322 59.519 58.200 -0.006 0.000 1.002 178 S CB -0.277 62.940 63.200 0.028 0.000 0.829 178 S HN 0.181 nan 8.310 nan 0.000 0.467 179 I N 1.115 121.653 120.570 -0.052 0.000 2.233 179 I HA -0.060 4.151 4.170 0.069 0.000 0.243 179 I C 2.297 178.352 176.117 -0.103 0.000 1.093 179 I CA 0.418 61.677 61.300 -0.069 0.000 1.380 179 I CB -1.369 36.614 38.000 -0.027 0.000 1.067 179 I HN 0.072 nan 8.210 nan 0.000 0.413 180 V N 1.165 120.911 119.914 -0.279 0.000 2.231 180 V HA -0.358 3.803 4.120 0.069 0.000 0.250 180 V C 2.264 178.378 176.094 0.033 0.000 1.058 180 V CA 2.336 64.481 62.300 -0.257 0.000 1.022 180 V CB -0.817 30.714 31.823 -0.487 0.000 0.640 180 V HN 0.350 nan 8.190 nan 0.000 0.445 181 D N -0.787 119.623 120.400 0.016 0.000 2.116 181 D HA -0.205 4.476 4.640 0.069 0.000 0.193 181 D C 1.877 178.237 176.300 0.100 0.000 0.998 181 D CA 1.648 55.687 54.000 0.066 0.000 0.836 181 D CB -0.448 40.388 40.800 0.059 0.000 0.951 181 D HN 0.465 nan 8.370 nan 0.000 0.449 182 F N 1.256 121.226 119.950 0.034 0.000 2.046 182 F HA -0.261 4.311 4.527 0.074 0.000 0.297 182 F C 2.308 178.190 175.800 0.137 0.000 1.123 182 F CA 1.347 59.394 58.000 0.079 0.000 1.199 182 F CB -0.247 38.796 39.000 0.072 0.000 0.972 182 F HN -0.195 nan 8.300 nan 0.000 0.474 183 V N 0.586 120.498 119.914 -0.003 0.000 2.358 183 V HA -0.294 3.867 4.120 0.069 0.000 0.246 183 V C 2.325 178.507 176.094 0.146 0.000 1.047 183 V CA 2.188 64.512 62.300 0.041 0.000 1.035 183 V CB -0.697 31.100 31.823 -0.044 0.000 0.658 183 V HN 0.288 nan 8.190 nan 0.000 0.452 184 K N 0.058 120.551 120.400 0.156 0.000 2.057 184 K HA -0.168 4.194 4.320 0.069 0.000 0.207 184 K C 2.086 178.721 176.600 0.058 0.000 1.049 184 K CA 1.573 57.934 56.287 0.123 0.000 0.931 184 K CB -0.285 32.299 32.500 0.141 0.000 0.714 184 K HN 0.410 nan 8.250 nan 0.000 0.440 185 N N 0.420 119.125 118.700 0.007 0.000 2.084 185 N HA -0.176 4.605 4.740 0.069 0.000 0.190 185 N C 1.712 177.195 175.510 -0.044 0.000 1.030 185 N CA 1.309 54.338 53.050 -0.035 0.000 0.849 185 N CB -0.482 37.970 38.487 -0.058 0.000 1.012 185 N HN 0.377 nan 8.380 nan 0.000 0.423 186 H N -0.616 118.323 119.070 -0.218 0.000 2.293 186 H HA -0.006 4.591 4.556 0.068 0.000 0.300 186 H C 1.166 176.430 175.328 -0.107 0.000 1.082 186 H CA 2.036 57.950 56.048 -0.223 0.000 1.308 186 H CB -0.285 29.296 29.762 -0.302 0.000 1.375 186 H HN 0.308 nan 8.280 nan 0.000 0.495 187 G N -0.054 108.886 108.800 0.234 0.000 2.148 187 G HA2 -0.325 3.677 3.960 0.069 0.000 0.254 187 G HA3 -0.325 3.677 3.960 0.069 0.000 0.254 187 G C 0.498 175.496 174.900 0.164 0.000 0.981 187 G CA 0.649 45.834 45.100 0.141 0.000 0.670 187 G HN 0.588 nan 8.290 nan 0.000 0.528 188 N N -0.683 118.207 118.700 0.317 0.000 2.466 188 N HA 0.328 5.109 4.740 0.069 0.000 0.272 188 N C -0.219 175.308 175.510 0.029 0.000 1.455 188 N CA -0.589 52.563 53.050 0.169 0.000 0.875 188 N CB 0.113 38.674 38.487 0.123 0.000 1.372 188 N HN 0.186 nan 8.380 nan 0.000 0.492 189 F N 1.063 121.063 119.950 0.082 0.000 2.456 189 F HA 0.241 4.809 4.527 0.068 0.000 0.358 189 F C 1.777 177.667 175.800 0.150 0.000 1.095 189 F CA 0.081 58.134 58.000 0.087 0.000 1.216 189 F CB 1.180 40.245 39.000 0.108 0.000 1.125 189 F HN -0.140 nan 8.300 nan 0.000 0.549 190 K N 2.339 122.961 120.400 0.369 0.000 2.365 190 K HA 0.390 4.751 4.320 0.069 0.000 0.195 190 K C 0.212 177.087 176.600 0.459 0.000 1.079 190 K CA 0.308 56.794 56.287 0.332 0.000 0.979 190 K CB 0.640 33.320 32.500 0.300 0.000 0.929 190 K HN 0.537 nan 8.250 nan 0.000 0.523 191 A N 0.944 124.087 122.820 0.538 0.000 2.469 191 A HA 0.739 5.100 4.320 0.069 0.000 0.299 191 A C -1.798 176.185 177.584 0.664 0.000 1.098 191 A CA -0.544 51.853 52.037 0.600 0.000 0.737 191 A CB 1.319 20.641 19.000 0.537 0.000 1.312 191 A HN 0.128 nan 8.150 nan 0.000 0.414 192 F N 1.516 121.750 119.950 0.474 0.000 2.831 192 F HA 0.603 5.172 4.527 0.069 0.000 0.346 192 F C -2.080 174.015 175.800 0.492 0.000 1.224 192 F CA -0.568 57.719 58.000 0.479 0.000 1.048 192 F CB 1.348 40.527 39.000 0.298 0.000 1.339 192 F HN 0.358 nan 8.300 nan 0.000 0.514 193 L N 4.642 126.046 121.223 0.302 0.000 2.349 193 L HA 0.588 4.969 4.340 0.069 0.000 0.278 193 L C -0.442 176.591 176.870 0.272 0.000 0.996 193 L CA -0.464 54.615 54.840 0.399 0.000 0.825 193 L CB 1.973 44.261 42.059 0.382 0.000 1.243 193 L HN 0.497 nan 8.230 nan 0.000 0.412 194 S N 4.432 120.379 115.700 0.411 0.000 2.472 194 S HA 0.726 5.238 4.470 0.069 0.000 0.303 194 S C -0.446 174.439 174.600 0.473 0.000 1.099 194 S CA -0.567 57.865 58.200 0.387 0.000 1.077 194 S CB 1.580 65.054 63.200 0.457 0.000 1.031 194 S HN 0.266 nan 8.310 nan 0.000 0.487 195 I N 3.715 124.481 120.570 0.326 0.000 2.406 195 I HA 0.453 4.664 4.170 0.069 0.000 0.290 195 I C 0.155 176.400 176.117 0.213 0.000 0.999 195 I CA -0.276 61.213 61.300 0.314 0.000 1.124 195 I CB 1.015 39.109 38.000 0.155 0.000 1.289 195 I HN 0.637 nan 8.210 nan 0.000 0.441 196 H N 3.046 122.286 119.070 0.283 0.000 2.908 196 H HA 0.672 5.270 4.556 0.071 0.000 0.350 196 H C -0.522 174.994 175.328 0.312 0.000 1.217 196 H CA -0.557 55.668 56.048 0.295 0.000 1.168 196 H CB 2.727 32.667 29.762 0.298 0.000 1.891 196 H HN 0.643 nan 8.280 nan 0.000 0.566 197 S N 0.144 116.138 115.700 0.489 0.000 2.607 197 S HA 0.535 5.047 4.470 0.069 0.000 0.273 197 S C -1.426 173.426 174.600 0.421 0.000 1.148 197 S CA -0.854 57.599 58.200 0.422 0.000 0.833 197 S CB 1.929 65.382 63.200 0.421 0.000 1.130 197 S HN 0.633 nan 8.310 nan 0.000 0.470 198 Y N -0.677 119.701 120.300 0.130 0.000 2.659 198 Y HA 0.879 5.470 4.550 0.068 0.000 0.333 198 Y C 0.626 176.515 175.900 -0.018 0.000 1.064 198 Y CA -0.437 57.672 58.100 0.015 0.000 1.141 198 Y CB 1.531 39.906 38.460 -0.140 0.000 1.316 198 Y HN 1.457 nan 8.280 nan 0.000 0.509 199 S N -1.895 113.835 115.700 0.050 0.000 4.614 199 S HA -0.137 4.375 4.470 0.069 0.000 0.057 199 S C -0.408 174.106 174.600 -0.144 0.000 0.887 199 S CA -0.047 58.141 58.200 -0.020 0.000 0.905 199 S CB -1.888 61.218 63.200 -0.156 0.000 0.418 199 S HN 0.948 nan 8.310 nan 0.000 0.797 200 Q N 0.725 120.342 119.800 -0.305 0.000 2.447 200 Q HA -0.092 4.289 4.340 0.069 0.000 0.316 200 Q C -0.947 174.614 176.000 -0.732 0.000 1.448 200 Q CA 1.185 56.403 55.803 -0.976 0.000 0.804 200 Q CB -1.725 26.616 28.738 -0.662 0.000 1.107 200 Q HN 0.803 nan 8.270 nan 0.000 0.373 201 L N 0.541 121.544 121.223 -0.365 0.000 2.388 201 L HA 0.732 5.114 4.340 0.069 0.000 0.264 201 L C -0.369 176.629 176.870 0.214 0.000 0.998 201 L CA -0.928 53.919 54.840 0.012 0.000 0.817 201 L CB 1.943 43.997 42.059 -0.009 0.000 1.338 201 L HN 0.217 nan 8.230 nan 0.000 0.414 202 L N 3.292 124.631 121.223 0.193 0.000 2.349 202 L HA 0.580 4.961 4.340 0.069 0.000 0.278 202 L C -1.572 175.355 176.870 0.095 0.000 0.996 202 L CA -0.651 54.181 54.840 -0.013 0.000 0.825 202 L CB 1.729 43.663 42.059 -0.208 0.000 1.243 202 L HN 0.399 nan 8.230 nan 0.000 0.412 203 L N 4.976 126.253 121.223 0.090 0.000 2.370 203 L HA 0.592 4.973 4.340 0.069 0.000 0.266 203 L C -0.553 176.361 176.870 0.073 0.000 1.002 203 L CA -0.562 54.266 54.840 -0.020 0.000 0.818 203 L CB 1.860 43.870 42.059 -0.083 0.000 1.325 203 L HN 0.466 nan 8.230 nan 0.000 0.418 204 Y N 0.019 120.289 120.300 -0.049 0.000 2.662 204 Y HA 0.881 5.472 4.550 0.069 0.000 0.335 204 Y C -2.727 172.984 175.900 -0.315 0.000 1.066 204 Y CA -3.326 54.605 58.100 -0.283 0.000 1.116 204 Y CB 0.278 38.507 38.460 -0.386 0.000 1.308 204 Y HN 0.375 nan 8.280 nan 0.000 0.502 205 P HA 0.184 nan 4.420 nan 0.000 0.274 205 P C -1.440 175.543 177.300 -0.529 0.000 1.237 205 P CA 0.099 62.900 63.100 -0.498 0.000 0.793 205 P CB 0.418 31.583 31.700 -0.892 0.000 0.977 206 Y N -0.915 119.221 120.300 -0.272 0.000 2.534 206 Y HA 0.499 5.090 4.550 0.068 0.000 0.329 206 Y C 1.819 177.571 175.900 -0.247 0.000 1.154 206 Y CA -0.265 57.660 58.100 -0.293 0.000 1.192 206 Y CB 1.222 39.389 38.460 -0.488 0.000 1.275 206 Y HN 0.400 nan 8.280 nan 0.000 0.491 207 G N -0.264 108.562 108.800 0.044 0.000 2.608 207 G HA2 -0.144 3.857 3.960 0.069 0.000 0.210 207 G HA3 -0.144 3.857 3.960 0.069 0.000 0.210 207 G C 0.957 175.858 174.900 0.002 0.000 1.139 207 G CA 0.288 45.374 45.100 -0.024 0.000 0.812 207 G HN 0.801 nan 8.290 nan 0.000 0.529 208 Y N -0.024 120.277 120.300 0.002 0.000 2.510 208 Y HA 0.463 5.055 4.550 0.069 0.000 0.273 208 Y C 0.753 176.614 175.900 -0.065 0.000 1.119 208 Y CA 0.362 58.440 58.100 -0.037 0.000 1.286 208 Y CB -0.057 38.380 38.460 -0.039 0.000 1.061 208 Y HN 0.020 nan 8.280 nan 0.000 0.542 209 T N 0.045 114.313 114.554 -0.476 0.000 2.909 209 T HA 0.284 4.675 4.350 0.069 0.000 0.299 209 T C 0.833 175.399 174.700 -0.224 0.000 1.073 209 T CA -0.001 61.851 62.100 -0.414 0.000 0.999 209 T CB 1.556 69.987 68.868 -0.729 0.000 1.098 209 T HN 0.308 nan 8.240 nan 0.000 0.477 210 T N 0.868 115.346 114.554 -0.127 0.000 3.023 210 T HA 0.070 4.461 4.350 0.069 0.000 0.266 210 T C 0.995 175.668 174.700 -0.044 0.000 1.093 210 T CA 0.321 62.380 62.100 -0.069 0.000 1.129 210 T CB -0.214 68.628 68.868 -0.043 0.000 0.899 210 T HN 0.677 nan 8.240 nan 0.000 0.491 211 Q N 1.951 121.714 119.800 -0.062 0.000 2.283 211 Q HA 0.035 4.416 4.340 0.069 0.000 0.301 211 Q C -0.787 175.273 176.000 0.100 0.000 1.063 211 Q CA 0.197 56.002 55.803 0.004 0.000 0.952 211 Q CB 0.254 28.971 28.738 -0.035 0.000 1.166 211 Q HN 0.310 nan 8.270 nan 0.000 0.381 212 S N 4.974 120.711 115.700 0.062 0.000 2.488 212 S HA 0.176 4.687 4.470 0.069 0.000 0.278 212 S C 0.435 175.056 174.600 0.035 0.000 1.259 212 S CA -0.525 57.697 58.200 0.036 0.000 1.061 212 S CB -0.124 63.090 63.200 0.023 0.000 0.910 212 S HN 0.568 nan 8.310 nan 0.000 0.491 213 I N 2.199 122.709 120.570 -0.100 0.000 2.813 213 I HA 0.195 4.407 4.170 0.069 0.000 0.287 213 I C -1.606 174.496 176.117 -0.025 0.000 1.196 213 I CA -1.630 59.572 61.300 -0.164 0.000 1.421 213 I CB 0.127 37.738 38.000 -0.648 0.000 1.365 213 I HN 0.344 nan 8.210 nan 0.000 0.591 214 P HA -0.103 nan 4.420 nan 0.000 0.222 214 P C 0.410 177.728 177.300 0.030 0.000 1.147 214 P CA 1.220 64.353 63.100 0.056 0.000 0.790 214 P CB -0.016 31.729 31.700 0.074 0.000 0.780 215 D N -0.791 119.625 120.400 0.027 0.000 2.388 215 D HA 0.006 4.687 4.640 0.069 0.000 0.221 215 D C 1.635 177.884 176.300 -0.085 0.000 1.133 215 D CA -0.049 53.951 54.000 0.000 0.000 0.831 215 D CB 0.198 41.031 40.800 0.055 0.000 0.962 215 D HN 0.190 nan 8.370 nan 0.000 0.502 216 K N 0.929 121.270 120.400 -0.099 0.000 2.057 216 K HA -0.100 4.262 4.320 0.069 0.000 0.206 216 K C 1.420 177.931 176.600 -0.147 0.000 1.050 216 K CA 0.996 57.186 56.287 -0.161 0.000 0.935 216 K CB 0.097 32.573 32.500 -0.041 0.000 0.715 216 K HN -0.038 nan 8.250 nan 0.000 0.439 217 T N 1.278 115.798 114.554 -0.057 0.000 2.665 217 T HA -0.213 4.178 4.350 0.069 0.000 0.268 217 T C 1.764 176.436 174.700 -0.046 0.000 1.035 217 T CA 1.945 64.028 62.100 -0.029 0.000 1.151 217 T CB -0.214 68.654 68.868 0.001 0.000 0.862 217 T HN 0.486 nan 8.240 nan 0.000 0.438 218 E N 0.244 120.426 120.200 -0.030 0.000 2.046 218 E HA -0.104 4.288 4.350 0.069 0.000 0.190 218 E C 2.060 178.635 176.600 -0.042 0.000 0.982 218 E CA 0.730 57.139 56.400 0.015 0.000 0.800 218 E CB -0.093 29.683 29.700 0.126 0.000 0.756 218 E HN 0.213 nan 8.360 nan 0.000 0.449 219 L N 2.065 123.216 121.223 -0.120 0.000 2.083 219 L HA -0.167 4.215 4.340 0.069 0.000 0.209 219 L C 2.250 178.917 176.870 -0.339 0.000 1.083 219 L CA 1.477 56.208 54.840 -0.181 0.000 0.752 219 L CB -1.104 40.664 42.059 -0.484 0.000 0.899 219 L HN 0.299 nan 8.230 nan 0.000 0.433 220 N N -0.427 118.005 118.700 -0.446 0.000 2.069 220 N HA -0.264 4.517 4.740 0.069 0.000 0.191 220 N C 1.914 177.412 175.510 -0.020 0.000 1.031 220 N CA 1.446 54.424 53.050 -0.121 0.000 0.852 220 N CB 0.189 38.696 38.487 0.033 0.000 1.018 220 N HN 0.337 nan 8.380 nan 0.000 0.423 221 Q N 0.796 120.549 119.800 -0.078 0.000 2.172 221 Q HA 0.009 4.391 4.340 0.069 0.000 0.200 221 Q C 1.980 177.853 176.000 -0.212 0.000 0.964 221 Q CA 0.990 56.730 55.803 -0.103 0.000 0.855 221 Q CB -0.190 28.503 28.738 -0.075 0.000 0.918 221 Q HN 0.180 nan 8.270 nan 0.000 0.444 222 V N 0.781 120.541 119.914 -0.256 0.000 2.295 222 V HA -0.265 3.896 4.120 0.069 0.000 0.246 222 V C 2.298 178.149 176.094 -0.405 0.000 1.049 222 V CA 1.849 63.920 62.300 -0.381 0.000 1.024 222 V CB -1.308 30.278 31.823 -0.396 0.000 0.648 222 V HN 0.512 nan 8.190 nan 0.000 0.447 223 A N -0.298 122.337 122.820 -0.308 0.000 1.902 223 A HA -0.258 4.103 4.320 0.069 0.000 0.217 223 A C 2.328 179.507 177.584 -0.676 0.000 1.181 223 A CA 2.175 54.003 52.037 -0.348 0.000 0.623 223 A CB -0.485 18.575 19.000 0.100 0.000 0.818 223 A HN 0.538 nan 8.150 nan 0.000 0.443 224 K N -0.159 119.762 120.400 -0.798 0.000 1.991 224 K HA -0.152 4.210 4.320 0.069 0.000 0.212 224 K C 2.289 178.635 176.600 -0.425 0.000 1.049 224 K CA 1.778 57.591 56.287 -0.791 0.000 0.932 224 K CB -0.311 31.950 32.500 -0.398 0.000 0.717 224 K HN 0.386 nan 8.250 nan 0.000 0.441 225 S N 0.289 115.800 115.700 -0.316 0.000 2.372 225 S HA -0.228 4.284 4.470 0.069 0.000 0.227 225 S C 1.977 176.428 174.600 -0.248 0.000 1.044 225 S CA 1.543 59.599 58.200 -0.240 0.000 1.050 225 S CB -0.380 62.687 63.200 -0.222 0.000 0.901 225 S HN 0.568 nan 8.310 nan 0.000 0.447 226 A N 0.506 123.143 122.820 -0.305 0.000 1.929 226 A HA 0.047 4.409 4.320 0.069 0.000 0.216 226 A C 2.306 179.743 177.584 -0.246 0.000 1.176 226 A CA 1.093 52.971 52.037 -0.265 0.000 0.628 226 A CB -0.666 18.156 19.000 -0.296 0.000 0.816 226 A HN 0.344 nan 8.150 nan 0.000 0.444 227 V N -0.020 119.715 119.914 -0.300 0.000 2.407 227 V HA -0.235 3.926 4.120 0.069 0.000 0.248 227 V C 3.025 179.022 176.094 -0.162 0.000 1.055 227 V CA 1.822 63.974 62.300 -0.246 0.000 1.049 227 V CB -1.077 30.606 31.823 -0.234 0.000 0.662 227 V HN 0.603 nan 8.190 nan 0.000 0.455 228 A N 0.028 122.753 122.820 -0.158 0.000 1.877 228 A HA -0.117 4.244 4.320 0.069 0.000 0.216 228 A C 2.460 179.986 177.584 -0.097 0.000 1.186 228 A CA 2.075 54.052 52.037 -0.100 0.000 0.620 228 A CB -0.867 18.076 19.000 -0.094 0.000 0.822 228 A HN 0.554 nan 8.150 nan 0.000 0.443 229 A N -0.191 122.554 122.820 -0.126 0.000 1.859 229 A HA -0.174 4.187 4.320 0.069 0.000 0.217 229 A C 2.251 179.767 177.584 -0.114 0.000 1.198 229 A CA 1.755 53.718 52.037 -0.124 0.000 0.629 229 A CB -0.904 18.004 19.000 -0.154 0.000 0.830 229 A HN 0.707 nan 8.150 nan 0.000 0.446 230 L N -0.484 120.662 121.223 -0.128 0.000 2.013 230 L HA -0.229 4.153 4.340 0.069 0.000 0.212 230 L C 2.486 179.319 176.870 -0.061 0.000 1.073 230 L CA 2.449 57.222 54.840 -0.112 0.000 0.753 230 L CB -0.229 41.699 42.059 -0.217 0.000 0.890 230 L HN 0.485 nan 8.230 nan 0.000 0.432 231 K N -0.667 119.704 120.400 -0.048 0.000 2.504 231 K HA -0.100 4.262 4.320 0.069 0.000 0.195 231 K C 1.960 178.554 176.600 -0.010 0.000 1.036 231 K CA 0.987 57.284 56.287 0.015 0.000 0.984 231 K CB 0.029 32.546 32.500 0.029 0.000 0.788 231 K HN 0.565 nan 8.250 nan 0.000 0.488 232 S N -0.070 115.598 115.700 -0.054 0.000 2.489 232 S HA -0.039 4.473 4.470 0.069 0.000 0.228 232 S C 1.803 176.330 174.600 -0.122 0.000 0.995 232 S CA 0.254 58.412 58.200 -0.070 0.000 0.934 232 S CB -0.078 63.078 63.200 -0.072 0.000 0.771 232 S HN 0.285 nan 8.310 nan 0.000 0.522 233 L N -1.188 119.920 121.223 -0.192 0.000 2.145 233 L HA 0.211 4.592 4.340 0.069 0.000 0.201 233 L C 1.444 177.981 176.870 -0.555 0.000 1.075 233 L CA 1.196 55.757 54.840 -0.465 0.000 0.773 233 L CB -0.049 41.597 42.059 -0.688 0.000 0.936 233 L HN 0.380 nan 8.230 nan 0.000 0.451 234 Y N -1.809 118.507 120.300 0.026 0.000 2.563 234 Y HA 0.302 4.893 4.550 0.069 0.000 0.250 234 Y C 1.276 177.201 175.900 0.041 0.000 1.126 234 Y CA 0.219 58.338 58.100 0.032 0.000 1.231 234 Y CB 1.140 39.621 38.460 0.034 0.000 1.288 234 Y HN 0.197 nan 8.280 nan 0.000 0.537 235 G N 1.102 109.985 108.800 0.138 0.000 2.136 235 G HA2 -0.263 3.739 3.960 0.069 0.000 0.242 235 G HA3 -0.263 3.739 3.960 0.069 0.000 0.242 235 G C -0.022 174.965 174.900 0.144 0.000 0.989 235 G CA 0.305 45.475 45.100 0.117 0.000 0.682 235 G HN 0.204 nan 8.290 nan 0.000 0.522 236 T N 1.753 116.419 114.554 0.188 0.000 2.794 236 T HA 0.513 4.904 4.350 0.069 0.000 0.296 236 T C 0.520 175.389 174.700 0.281 0.000 0.949 236 T CA 0.585 62.827 62.100 0.236 0.000 1.101 236 T CB 1.237 70.287 68.868 0.302 0.000 0.905 236 T HN 0.465 nan 8.240 nan 0.000 0.516 237 S N 3.507 119.364 115.700 0.262 0.000 2.422 237 S HA 0.476 4.987 4.470 0.069 0.000 0.308 237 S C -0.883 173.914 174.600 0.328 0.000 1.097 237 S CA -0.835 57.513 58.200 0.247 0.000 1.099 237 S CB 0.205 63.493 63.200 0.146 0.000 0.976 237 S HN 0.510 nan 8.310 nan 0.000 0.471 238 Y N 1.581 121.939 120.300 0.097 0.000 2.453 238 Y HA 0.573 5.164 4.550 0.068 0.000 0.326 238 Y C 0.543 176.520 175.900 0.129 0.000 1.186 238 Y CA -1.082 57.081 58.100 0.106 0.000 1.200 238 Y CB 1.080 39.598 38.460 0.098 0.000 1.247 238 Y HN 0.438 nan 8.280 nan 0.000 0.482 239 K N 1.178 121.723 120.400 0.242 0.000 2.166 239 K HA 0.528 4.890 4.320 0.069 0.000 0.245 239 K C -1.641 175.116 176.600 0.262 0.000 0.967 239 K CA -0.582 55.812 56.287 0.178 0.000 0.863 239 K CB 1.319 33.835 32.500 0.027 0.000 1.107 239 K HN 0.553 nan 8.250 nan 0.000 0.436 240 Y N -2.306 118.023 120.300 0.049 0.000 2.571 240 Y HA 0.841 5.432 4.550 0.069 0.000 0.341 240 Y C -0.129 175.767 175.900 -0.006 0.000 1.076 240 Y CA -1.164 56.961 58.100 0.042 0.000 1.029 240 Y CB 1.836 40.355 38.460 0.098 0.000 1.308 240 Y HN 0.672 nan 8.280 nan 0.000 0.461 241 G N 0.415 109.180 108.800 -0.059 0.000 2.337 241 G HA2 0.398 4.400 3.960 0.069 0.000 0.298 241 G HA3 0.398 4.400 3.960 0.069 0.000 0.298 241 G C -1.292 173.042 174.900 -0.944 0.000 1.335 241 G CA -0.610 44.243 45.100 -0.411 0.000 0.875 241 G HN 1.323 nan 8.290 nan 0.000 0.579 242 S N -0.788 114.327 115.700 -0.974 0.000 2.579 242 S HA 0.364 4.875 4.470 0.069 0.000 0.275 242 S C 1.755 176.096 174.600 -0.432 0.000 1.345 242 S CA 0.221 57.960 58.200 -0.768 0.000 1.031 242 S CB 0.637 63.577 63.200 -0.433 0.000 0.892 242 S HN 0.728 nan 8.310 nan 0.000 0.529 243 I N 1.941 122.309 120.570 -0.337 0.000 2.118 243 I HA -0.197 4.014 4.170 0.069 0.000 0.241 243 I C 2.437 178.407 176.117 -0.245 0.000 1.070 243 I CA 1.786 62.924 61.300 -0.270 0.000 1.327 243 I CB -0.438 37.422 38.000 -0.233 0.000 1.034 243 I HN 0.737 nan 8.210 nan 0.000 0.405 244 I N 0.096 120.549 120.570 -0.196 0.000 2.286 244 I HA -0.304 3.908 4.170 0.069 0.000 0.248 244 I C 2.462 178.513 176.117 -0.110 0.000 1.115 244 I CA 1.623 62.840 61.300 -0.138 0.000 1.392 244 I CB -0.037 37.903 38.000 -0.100 0.000 1.065 244 I HN 0.241 nan 8.210 nan 0.000 0.418 245 T N -0.545 113.931 114.554 -0.131 0.000 2.904 245 T HA -0.134 4.257 4.350 0.069 0.000 0.267 245 T C 1.778 176.418 174.700 -0.100 0.000 1.059 245 T CA 1.926 63.962 62.100 -0.106 0.000 1.137 245 T CB -0.187 68.605 68.868 -0.128 0.000 0.879 245 T HN 0.622 nan 8.240 nan 0.000 0.467 246 T N -0.944 113.532 114.554 -0.130 0.000 3.010 246 T HA 0.260 4.652 4.350 0.069 0.000 0.252 246 T C 1.699 176.369 174.700 -0.051 0.000 1.047 246 T CA 0.224 62.262 62.100 -0.104 0.000 1.140 246 T CB -0.113 68.676 68.868 -0.133 0.000 0.885 246 T HN 0.302 nan 8.240 nan 0.000 0.464 247 I N -0.715 119.816 120.570 -0.066 0.000 4.791 247 I HA 0.402 4.614 4.170 0.069 0.000 0.235 247 I C -0.279 175.974 176.117 0.227 0.000 1.007 247 I CA -0.790 60.553 61.300 0.071 0.000 1.764 247 I CB 0.581 38.474 38.000 -0.178 0.000 1.526 247 I HN 0.357 nan 8.210 nan 0.000 0.462 248 Y N -0.908 119.363 120.300 -0.049 0.000 2.687 248 Y HA 0.377 4.968 4.550 0.068 0.000 0.338 248 Y C -0.665 175.222 175.900 -0.022 0.000 1.189 248 Y CA -1.578 56.502 58.100 -0.034 0.000 1.097 248 Y CB 0.085 38.528 38.460 -0.028 0.000 1.342 248 Y HN 0.113 nan 8.280 nan 0.000 0.461 249 Q N 1.468 121.312 119.800 0.073 0.000 2.283 249 Q HA 0.484 4.865 4.340 0.069 0.000 0.301 249 Q C -0.916 175.109 176.000 0.041 0.000 1.063 249 Q CA 0.917 56.738 55.803 0.030 0.000 0.952 249 Q CB 0.420 29.193 28.738 0.059 0.000 1.166 249 Q HN 0.966 nan 8.270 nan 0.000 0.381 250 A N 3.043 125.857 122.820 -0.011 0.000 2.465 250 A HA 0.505 4.867 4.320 0.069 0.000 0.292 250 A C -1.012 176.621 177.584 0.083 0.000 1.041 250 A CA -0.506 51.541 52.037 0.017 0.000 0.718 250 A CB 1.576 20.492 19.000 -0.141 0.000 1.266 250 A HN 0.735 nan 8.150 nan 0.000 0.403 251 S N 0.962 116.720 115.700 0.096 0.000 2.549 251 S HA 0.744 5.255 4.470 0.069 0.000 0.297 251 S C 0.768 175.417 174.600 0.082 0.000 1.115 251 S CA 0.170 58.425 58.200 0.093 0.000 1.059 251 S CB 1.460 64.666 63.200 0.010 0.000 1.046 251 S HN 2.680 nan 8.310 nan 0.000 0.506 252 G N 0.832 109.693 108.800 0.102 0.000 2.149 252 G HA2 -0.001 4.001 3.960 0.069 0.000 0.235 252 G HA3 -0.001 4.001 3.960 0.069 0.000 0.235 252 G C 0.385 175.475 174.900 0.316 0.000 1.018 252 G CA -0.259 44.980 45.100 0.231 0.000 0.728 252 G HN 1.343 nan 8.290 nan 0.000 0.508 253 G N -0.900 108.016 108.800 0.193 0.000 2.425 253 G HA2 0.582 4.583 3.960 0.069 0.000 0.302 253 G HA3 0.582 4.583 3.960 0.069 0.000 0.302 253 G C 1.086 175.855 174.900 -0.218 0.000 1.159 253 G CA 0.965 46.091 45.100 0.044 0.000 0.865 253 G HN 0.682 nan 8.290 nan 0.000 0.515 254 S N 0.179 115.459 115.700 -0.701 0.000 2.401 254 S HA -0.206 4.305 4.470 0.069 0.000 0.236 254 S C 2.348 176.685 174.600 -0.438 0.000 1.058 254 S CA 1.313 58.862 58.200 -1.084 0.000 1.151 254 S CB -0.261 62.722 63.200 -0.362 0.000 1.049 254 S HN 0.459 nan 8.310 nan 0.000 0.432 255 I N 1.532 122.032 120.570 -0.116 0.000 2.315 255 I HA -0.105 4.106 4.170 0.069 0.000 0.248 255 I C 1.878 178.012 176.117 0.028 0.000 1.117 255 I CA 1.322 62.623 61.300 0.001 0.000 1.404 255 I CB -1.491 36.544 38.000 0.057 0.000 1.071 255 I HN 0.280 nan 8.210 nan 0.000 0.419 256 D N -0.336 120.143 120.400 0.132 0.000 2.117 256 D HA -0.225 4.456 4.640 0.069 0.000 0.198 256 D C 1.831 178.337 176.300 0.344 0.000 0.982 256 D CA 0.920 55.149 54.000 0.383 0.000 0.828 256 D CB -0.392 40.761 40.800 0.589 0.000 0.967 256 D HN 0.380 nan 8.370 nan 0.000 0.464 257 W N 2.222 123.544 121.300 0.037 0.000 2.332 257 W HA -0.251 4.452 4.660 0.072 0.000 0.321 257 W C 2.699 179.156 176.519 -0.104 0.000 1.219 257 W CA 2.948 60.295 57.345 0.002 0.000 1.277 257 W CB -0.713 28.772 29.460 0.042 0.000 1.161 257 W HN 0.036 nan 8.180 nan 0.000 0.476 258 S N -1.182 114.312 115.700 -0.344 0.000 2.382 258 S HA -0.326 4.185 4.470 0.069 0.000 0.228 258 S C 1.892 176.226 174.600 -0.443 0.000 1.027 258 S CA 1.398 59.143 58.200 -0.759 0.000 0.991 258 S CB -1.550 60.981 63.200 -1.115 0.000 0.823 258 S HN 0.491 nan 8.310 nan 0.000 0.469 259 Y N 3.011 123.127 120.300 -0.307 0.000 2.242 259 Y HA 0.012 4.603 4.550 0.068 0.000 0.291 259 Y C 1.938 177.724 175.900 -0.190 0.000 1.137 259 Y CA 1.586 59.554 58.100 -0.221 0.000 1.181 259 Y CB -0.496 37.838 38.460 -0.209 0.000 0.989 259 Y HN 0.204 nan 8.280 nan 0.000 0.527 260 N N -0.009 118.651 118.700 -0.067 0.000 2.459 260 N HA -0.114 4.668 4.740 0.069 0.000 0.181 260 N C 1.111 176.433 175.510 -0.314 0.000 1.046 260 N CA 0.800 53.792 53.050 -0.097 0.000 0.904 260 N CB -0.179 38.335 38.487 0.045 0.000 0.964 260 N HN 0.463 nan 8.380 nan 0.000 0.444 261 Q N -0.546 118.941 119.800 -0.521 0.000 2.444 261 Q HA 0.191 4.572 4.340 0.069 0.000 0.206 261 Q C 1.001 176.789 176.000 -0.354 0.000 0.948 261 Q CA 0.348 55.839 55.803 -0.520 0.000 0.946 261 Q CB -0.131 28.124 28.738 -0.806 0.000 1.027 261 Q HN 0.372 nan 8.270 nan 0.000 0.513 262 G N 1.210 109.783 108.800 -0.378 0.000 2.143 262 G HA2 -0.267 3.735 3.960 0.069 0.000 0.249 262 G HA3 -0.267 3.735 3.960 0.069 0.000 0.249 262 G C 0.090 174.799 174.900 -0.319 0.000 0.981 262 G CA -0.053 44.832 45.100 -0.358 0.000 0.665 262 G HN 0.369 nan 8.290 nan 0.000 0.528 263 I N 0.954 121.345 120.570 -0.298 0.000 2.308 263 I HA 0.216 4.428 4.170 0.069 0.000 0.293 263 I C 1.530 177.551 176.117 -0.160 0.000 1.078 263 I CA -0.191 61.034 61.300 -0.125 0.000 1.292 263 I CB 1.287 39.292 38.000 0.007 0.000 1.423 263 I HN 0.132 nan 8.210 nan 0.000 0.493 264 K N 5.639 125.892 120.400 -0.245 0.000 2.103 264 K HA -0.073 4.288 4.320 0.069 0.000 0.204 264 K C 0.186 176.674 176.600 -0.187 0.000 1.052 264 K CA 1.157 57.236 56.287 -0.346 0.000 0.945 264 K CB 0.145 32.239 32.500 -0.677 0.000 0.722 264 K HN 0.512 nan 8.250 nan 0.000 0.443 265 Y N 1.412 121.845 120.300 0.221 0.000 2.724 265 Y HA 0.158 4.749 4.550 0.068 0.000 0.332 265 Y C -0.540 175.534 175.900 0.291 0.000 1.276 265 Y CA -0.789 57.513 58.100 0.338 0.000 1.597 265 Y CB 0.782 39.541 38.460 0.498 0.000 1.584 265 Y HN -0.143 nan 8.280 nan 0.000 0.478 266 S N 3.406 119.113 115.700 0.011 0.000 2.520 266 S HA 0.549 5.060 4.470 0.069 0.000 0.324 266 S C -0.896 173.572 174.600 -0.219 0.000 1.069 266 S CA -0.563 57.700 58.200 0.105 0.000 1.121 266 S CB 0.105 63.363 63.200 0.096 0.000 0.971 266 S HN 0.333 nan 8.310 nan 0.000 0.463 267 F N 0.980 121.148 119.950 0.364 0.000 2.565 267 F HA 0.500 5.067 4.527 0.068 0.000 0.313 267 F C 0.454 176.459 175.800 0.342 0.000 1.091 267 F CA -0.736 57.443 58.000 0.297 0.000 0.915 267 F CB 2.141 41.302 39.000 0.267 0.000 1.208 267 F HN 0.215 nan 8.300 nan 0.000 0.453 268 T N 2.299 117.095 114.554 0.403 0.000 2.823 268 T HA 0.569 4.961 4.350 0.069 0.000 0.279 268 T C -0.891 174.049 174.700 0.400 0.000 0.998 268 T CA -0.565 61.777 62.100 0.403 0.000 0.994 268 T CB 0.902 69.886 68.868 0.195 0.000 0.960 268 T HN 0.243 nan 8.240 nan 0.000 0.448 269 F N 1.561 121.714 119.950 0.338 0.000 2.443 269 F HA 0.388 4.957 4.527 0.070 0.000 0.335 269 F C 0.938 176.937 175.800 0.332 0.000 1.104 269 F CA -0.959 57.253 58.000 0.353 0.000 1.013 269 F CB 1.478 40.697 39.000 0.364 0.000 1.136 269 F HN 0.436 nan 8.300 nan 0.000 0.470 270 E N 4.304 124.767 120.200 0.439 0.000 2.145 270 E HA 0.293 4.685 4.350 0.069 0.000 0.262 270 E C -0.767 175.997 176.600 0.274 0.000 0.883 270 E CA -0.719 55.865 56.400 0.307 0.000 0.748 270 E CB 2.086 31.862 29.700 0.128 0.000 1.140 270 E HN 0.310 nan 8.360 nan 0.000 0.417 271 L N 1.661 123.092 121.223 0.347 0.000 2.777 271 L HA 0.281 4.663 4.340 0.069 0.000 0.195 271 L C 1.152 178.148 176.870 0.211 0.000 1.190 271 L CA -0.159 54.889 54.840 0.346 0.000 0.933 271 L CB -0.112 42.148 42.059 0.334 0.000 1.758 271 L HN 0.398 nan 8.230 nan 0.000 0.515 272 R N 0.570 121.201 120.500 0.218 0.000 2.734 272 R HA 0.122 4.503 4.340 0.069 0.000 0.266 272 R C -0.685 175.716 176.300 0.167 0.000 1.044 272 R CA -0.171 56.020 56.100 0.152 0.000 1.128 272 R CB 0.073 30.454 30.300 0.134 0.000 1.010 272 R HN 0.662 nan 8.270 nan 0.000 0.461 273 D N -0.613 119.836 120.400 0.081 0.000 2.602 273 D HA 0.015 4.697 4.640 0.069 0.000 0.228 273 D C 0.764 177.120 176.300 0.094 0.000 1.202 273 D CA -0.374 53.653 54.000 0.045 0.000 1.084 273 D CB -0.430 40.367 40.800 -0.004 0.000 1.204 273 D HN 0.451 nan 8.370 nan 0.000 0.629 274 T N -4.853 109.715 114.554 0.023 0.000 3.144 274 T HA 0.469 4.861 4.350 0.069 0.000 0.249 274 T C 1.298 176.026 174.700 0.046 0.000 1.089 274 T CA 0.580 62.719 62.100 0.065 0.000 0.989 274 T CB -0.321 68.557 68.868 0.016 0.000 0.992 274 T HN 0.957 nan 8.240 nan 0.000 0.540 275 G N 1.107 109.782 108.800 -0.209 0.000 2.421 275 G HA2 -0.204 3.797 3.960 0.069 0.000 0.188 275 G HA3 -0.204 3.797 3.960 0.069 0.000 0.188 275 G C 1.081 175.755 174.900 -0.376 0.000 1.001 275 G CA 0.133 45.028 45.100 -0.341 0.000 0.693 275 G HN 0.307 nan 8.290 nan 0.000 0.479 276 R N -0.226 120.074 120.500 -0.333 0.000 2.094 276 R HA -0.062 4.320 4.340 0.069 0.000 0.239 276 R C 1.856 177.735 176.300 -0.703 0.000 1.137 276 R CA 2.385 58.203 56.100 -0.471 0.000 0.943 276 R CB -0.369 29.657 30.300 -0.456 0.000 0.850 276 R HN 0.558 nan 8.270 nan 0.000 0.433 277 Y N -1.870 118.276 120.300 -0.256 0.000 2.535 277 Y HA 0.240 4.832 4.550 0.069 0.000 0.264 277 Y C 1.582 177.240 175.900 -0.404 0.000 1.087 277 Y CA 0.499 58.450 58.100 -0.249 0.000 1.285 277 Y CB 0.111 38.476 38.460 -0.158 0.000 1.200 277 Y HN 0.368 nan 8.280 nan 0.000 0.514 278 G N 0.842 109.273 108.800 -0.614 0.000 2.531 278 G HA2 -0.358 3.643 3.960 0.069 0.000 0.274 278 G HA3 -0.358 3.643 3.960 0.069 0.000 0.274 278 G C 0.617 175.112 174.900 -0.675 0.000 1.159 278 G CA 0.401 44.731 45.100 -1.284 0.000 0.969 278 G HN 0.129 nan 8.290 nan 0.000 0.554 279 F N -0.004 119.890 119.950 -0.094 0.000 2.293 279 F HA 0.239 4.808 4.527 0.070 0.000 0.300 279 F C 2.154 177.889 175.800 -0.108 0.000 1.086 279 F CA 1.010 59.014 58.000 0.007 0.000 1.375 279 F CB -0.262 38.736 39.000 -0.003 0.000 1.045 279 F HN 0.115 nan 8.300 nan 0.000 0.516 280 L N 0.873 122.094 121.223 -0.004 0.000 2.990 280 L HA 0.167 4.548 4.340 0.069 0.000 0.231 280 L C 0.123 176.983 176.870 -0.017 0.000 1.341 280 L CA -0.016 54.780 54.840 -0.074 0.000 1.208 280 L CB -0.495 41.526 42.059 -0.064 0.000 1.571 280 L HN 0.001 nan 8.230 nan 0.000 0.453 281 L N 2.005 123.242 121.223 0.024 0.000 2.455 281 L HA 0.221 4.602 4.340 0.069 0.000 0.272 281 L C -1.841 175.072 176.870 0.072 0.000 1.174 281 L CA -1.117 53.753 54.840 0.050 0.000 0.869 281 L CB 1.015 43.154 42.059 0.132 0.000 1.130 281 L HN 0.167 nan 8.230 nan 0.000 0.474 282 P HA -0.010 nan 4.420 nan 0.000 0.265 282 P C 0.150 177.463 177.300 0.021 0.000 1.187 282 P CA 0.084 63.093 63.100 -0.152 0.000 0.766 282 P CB 0.675 32.136 31.700 -0.399 0.000 0.820 283 A N 2.904 125.756 122.820 0.053 0.000 2.076 283 A HA -0.172 4.189 4.320 0.069 0.000 0.220 283 A C 1.951 179.438 177.584 -0.161 0.000 1.160 283 A CA 2.005 53.963 52.037 -0.133 0.000 0.653 283 A CB -1.343 17.563 19.000 -0.156 0.000 0.801 283 A HN 0.598 nan 8.150 nan 0.000 0.455 284 S N -1.169 114.460 115.700 -0.118 0.000 2.561 284 S HA -0.036 4.475 4.470 0.069 0.000 0.225 284 S C 1.391 175.913 174.600 -0.130 0.000 0.977 284 S CA 0.808 58.938 58.200 -0.116 0.000 0.926 284 S CB -0.149 62.988 63.200 -0.105 0.000 0.769 284 S HN 0.699 nan 8.310 nan 0.000 0.533 285 Q N -0.080 119.645 119.800 -0.126 0.000 2.282 285 Q HA 0.362 4.743 4.340 0.069 0.000 0.206 285 Q C 1.316 177.244 176.000 -0.120 0.000 0.878 285 Q CA -0.170 55.559 55.803 -0.123 0.000 0.944 285 Q CB -0.063 28.628 28.738 -0.077 0.000 1.100 285 Q HN 0.556 nan 8.270 nan 0.000 0.509 286 I N 0.763 121.244 120.570 -0.147 0.000 2.052 286 I HA -0.343 3.868 4.170 0.069 0.000 0.235 286 I C 1.898 177.878 176.117 -0.229 0.000 1.046 286 I CA 1.267 62.462 61.300 -0.176 0.000 1.308 286 I CB -0.224 37.617 38.000 -0.265 0.000 1.031 286 I HN 0.216 nan 8.210 nan 0.000 0.395 287 I N 0.743 121.180 120.570 -0.222 0.000 2.127 287 I HA -0.165 4.047 4.170 0.069 0.000 0.241 287 I C -0.202 175.721 176.117 -0.324 0.000 1.075 287 I CA 1.769 62.877 61.300 -0.319 0.000 1.334 287 I CB -3.004 34.923 38.000 -0.121 0.000 1.040 287 I HN 0.170 nan 8.210 nan 0.000 0.405 288 P HA -0.140 nan 4.420 nan 0.000 0.216 288 P C 1.700 178.940 177.300 -0.100 0.000 1.153 288 P CA 1.876 64.820 63.100 -0.259 0.000 0.858 288 P CB -0.382 30.907 31.700 -0.685 0.000 0.789 289 T N 0.229 114.703 114.554 -0.134 0.000 2.684 289 T HA -0.143 4.248 4.350 0.069 0.000 0.267 289 T C 2.073 176.707 174.700 -0.110 0.000 1.036 289 T CA 1.957 64.031 62.100 -0.043 0.000 1.148 289 T CB -1.004 67.859 68.868 -0.009 0.000 0.863 289 T HN 0.110 nan 8.240 nan 0.000 0.436 290 A N 1.311 123.927 122.820 -0.341 0.000 1.865 290 A HA -0.203 4.158 4.320 0.069 0.000 0.217 290 A C 2.324 179.553 177.584 -0.593 0.000 1.191 290 A CA 1.833 53.512 52.037 -0.597 0.000 0.623 290 A CB -0.826 17.599 19.000 -0.959 0.000 0.826 290 A HN 0.545 nan 8.150 nan 0.000 0.444 291 Q N -0.425 118.974 119.800 -0.667 0.000 2.061 291 Q HA -0.245 4.137 4.340 0.069 0.000 0.204 291 Q C 2.165 178.206 176.000 0.067 0.000 0.984 291 Q CA 1.975 57.623 55.803 -0.258 0.000 0.846 291 Q CB -0.246 28.462 28.738 -0.050 0.000 0.902 291 Q HN 0.952 nan 8.270 nan 0.000 0.421 292 E N -0.463 119.800 120.200 0.105 0.000 2.072 292 E HA -0.161 4.231 4.350 0.069 0.000 0.190 292 E C 1.987 178.641 176.600 0.090 0.000 0.982 292 E CA 1.548 58.005 56.400 0.096 0.000 0.803 292 E CB -0.518 29.281 29.700 0.165 0.000 0.755 292 E HN 0.091 nan 8.360 nan 0.000 0.453 293 T N 0.341 114.978 114.554 0.138 0.000 2.803 293 T HA -0.217 4.174 4.350 0.069 0.000 0.269 293 T C 1.234 176.068 174.700 0.222 0.000 1.052 293 T CA 1.426 63.622 62.100 0.159 0.000 1.136 293 T CB -0.616 68.351 68.868 0.165 0.000 0.864 293 T HN 0.525 nan 8.240 nan 0.000 0.467 294 W N 0.543 121.944 121.300 0.168 0.000 2.338 294 W HA -0.163 4.539 4.660 0.070 0.000 0.304 294 W C 1.514 177.998 176.519 -0.058 0.000 1.212 294 W CA 0.518 57.869 57.345 0.009 0.000 1.264 294 W CB -0.297 29.268 29.460 0.176 0.000 1.142 294 W HN 0.269 nan 8.180 nan 0.000 0.512 295 L N 1.084 122.174 121.223 -0.221 0.000 2.156 295 L HA 0.014 4.395 4.340 0.069 0.000 0.208 295 L C 2.848 179.526 176.870 -0.320 0.000 1.095 295 L CA 2.201 56.843 54.840 -0.330 0.000 0.770 295 L CB -1.585 40.387 42.059 -0.145 0.000 0.914 295 L HN 0.038 nan 8.230 nan 0.000 0.439 296 G N -1.431 107.257 108.800 -0.187 0.000 2.404 296 G HA2 -0.148 3.853 3.960 0.069 0.000 0.215 296 G HA3 -0.148 3.853 3.960 0.069 0.000 0.215 296 G C 1.639 176.483 174.900 -0.093 0.000 1.174 296 G CA 0.903 45.962 45.100 -0.068 0.000 0.780 296 G HN 0.233 nan 8.290 nan 0.000 0.537 297 V N 0.925 120.686 119.914 -0.253 0.000 2.295 297 V HA -0.098 4.063 4.120 0.069 0.000 0.246 297 V C 2.710 178.514 176.094 -0.484 0.000 1.049 297 V CA 1.310 63.419 62.300 -0.320 0.000 1.024 297 V CB -0.459 31.163 31.823 -0.335 0.000 0.648 297 V HN 0.334 nan 8.190 nan 0.000 0.447 298 L N -0.063 120.608 121.223 -0.919 0.000 2.043 298 L HA -0.259 4.122 4.340 0.069 0.000 0.212 298 L C 2.568 179.200 176.870 -0.396 0.000 1.075 298 L CA 2.514 56.855 54.840 -0.831 0.000 0.752 298 L CB -0.687 40.740 42.059 -1.054 0.000 0.891 298 L HN 0.433 nan 8.230 nan 0.000 0.432 299 T N 0.303 114.650 114.554 -0.345 0.000 2.684 299 T HA -0.215 4.177 4.350 0.069 0.000 0.267 299 T C 1.859 176.437 174.700 -0.203 0.000 1.036 299 T CA 1.777 63.736 62.100 -0.235 0.000 1.148 299 T CB -0.261 68.470 68.868 -0.227 0.000 0.863 299 T HN 0.300 nan 8.240 nan 0.000 0.436 300 I N 0.637 121.076 120.570 -0.219 0.000 2.179 300 I HA -0.182 4.029 4.170 0.069 0.000 0.242 300 I C 2.606 178.650 176.117 -0.122 0.000 1.088 300 I CA 1.344 62.523 61.300 -0.202 0.000 1.357 300 I CB -0.445 37.439 38.000 -0.195 0.000 1.051 300 I HN 0.237 nan 8.210 nan 0.000 0.409 301 M N 0.118 119.658 119.600 -0.100 0.000 2.108 301 M HA -0.256 4.266 4.480 0.069 0.000 0.261 301 M C 2.221 178.480 176.300 -0.068 0.000 1.066 301 M CA 1.921 57.191 55.300 -0.050 0.000 1.107 301 M CB -0.509 32.069 32.600 -0.036 0.000 1.356 301 M HN 0.200 nan 8.290 nan 0.000 0.406 302 E N -0.792 119.355 120.200 -0.088 0.000 2.051 302 E HA -0.254 4.137 4.350 0.069 0.000 0.192 302 E C 1.866 178.416 176.600 -0.083 0.000 0.991 302 E CA 1.484 57.839 56.400 -0.075 0.000 0.799 302 E CB -0.156 29.498 29.700 -0.075 0.000 0.748 302 E HN 0.476 nan 8.360 nan 0.000 0.449 303 H N 0.084 119.034 119.070 -0.201 0.000 2.319 303 H HA -0.116 4.482 4.556 0.069 0.000 0.299 303 H C 1.985 177.135 175.328 -0.297 0.000 1.092 303 H CA 2.329 58.229 56.048 -0.247 0.000 1.302 303 H CB -0.322 29.241 29.762 -0.330 0.000 1.373 303 H HN 0.048 nan 8.280 nan 0.000 0.497 304 T N -0.297 114.046 114.554 -0.352 0.000 2.665 304 T HA -0.217 4.175 4.350 0.069 0.000 0.268 304 T C 2.150 176.783 174.700 -0.112 0.000 1.035 304 T CA 1.537 63.460 62.100 -0.295 0.000 1.151 304 T CB -0.893 67.929 68.868 -0.076 0.000 0.862 304 T HN 0.256 nan 8.240 nan 0.000 0.438 305 V N 1.986 121.847 119.914 -0.088 0.000 2.720 305 V HA -0.129 4.032 4.120 0.069 0.000 0.256 305 V C 1.761 177.814 176.094 -0.068 0.000 1.082 305 V CA 1.636 63.906 62.300 -0.050 0.000 1.101 305 V CB -0.521 31.274 31.823 -0.047 0.000 0.693 305 V HN 0.410 nan 8.190 nan 0.000 0.479 306 N N 0.711 119.332 118.700 -0.132 0.000 2.325 306 N HA 0.108 4.889 4.740 0.069 0.000 0.182 306 N C 0.202 175.620 175.510 -0.153 0.000 1.088 306 N CA 0.428 53.392 53.050 -0.142 0.000 0.879 306 N CB 0.132 38.518 38.487 -0.168 0.000 0.983 306 N HN 0.767 nan 8.380 nan 0.000 0.471 307 N N 0.000 118.607 118.700 -0.156 0.000 1.763 307 N HA 0.000 4.781 4.740 0.069 0.000 0.220 307 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 307 N CB 0.000 38.433 38.487 -0.090 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667