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 3p8l_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLTNFSQQHL PLVEKVMVDF IAEYTENERL KEAMLYSIHA GGKRLRPLLV DATA SEQUENCE LTTVAAFQKE METQDYQVAA SLEMIHTYSL IHDDLPAMDD DDLRRGKPTN DATA SEQUENCE HKVFGEATAI LAGDGLLTGA FQLLSLSQLG LSEKVLLMQQ LAKAAGNQGM DATA SEQUENCE VSGQMGDIEG EKVSLTLEEL AAVHEKKTGA LIEFALIAGG VLANQTEEVI DATA SEQUENCE GLLTQFAHHY GLAFQIRDDL LDATXXXXXX XXXXXXXXXX XXSTYPALLG DATA SEQUENCE IAGAKDALTH QLAEGSAVLE KIKANVPNFS EEHLANLLTQ LQL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.744 174.600 0.241 0.000 1.055 0 S CA 0.000 58.314 58.200 0.190 0.000 1.107 0 S CB 0.000 63.263 63.200 0.105 0.000 0.593 1 L N 4.791 126.137 121.223 0.205 0.000 2.093 1 L HA 0.160 4.498 4.340 -0.004 0.000 0.208 1 L C 2.264 179.185 176.870 0.084 0.000 1.085 1 L CA 2.693 57.567 54.840 0.057 0.000 0.755 1 L CB -0.983 41.141 42.059 0.109 0.000 0.904 1 L HN 0.893 nan 8.230 nan 0.000 0.435 2 T N -0.537 114.069 114.554 0.087 0.000 2.821 2 T HA -0.135 4.213 4.350 -0.004 0.000 0.267 2 T C 1.675 176.413 174.700 0.064 0.000 1.046 2 T CA 1.740 63.882 62.100 0.070 0.000 1.139 2 T CB -0.480 68.419 68.868 0.052 0.000 0.871 2 T HN 0.486 nan 8.240 nan 0.000 0.454 3 N N 0.310 119.055 118.700 0.075 0.000 2.084 3 N HA -0.055 4.682 4.740 -0.004 0.000 0.190 3 N C 1.579 177.114 175.510 0.042 0.000 1.030 3 N CA 1.012 54.092 53.050 0.051 0.000 0.849 3 N CB -0.256 38.271 38.487 0.068 0.000 1.012 3 N HN 0.248 nan 8.380 nan 0.000 0.423 4 F N 1.786 121.701 119.950 -0.057 0.000 2.046 4 F HA -0.242 4.282 4.527 -0.005 0.000 0.297 4 F C 2.781 178.587 175.800 0.011 0.000 1.123 4 F CA 1.740 59.719 58.000 -0.035 0.000 1.199 4 F CB -0.640 38.248 39.000 -0.186 0.000 0.972 4 F HN 0.012 nan 8.300 nan 0.000 0.474 5 S N -0.491 115.313 115.700 0.174 0.000 2.368 5 S HA -0.285 4.183 4.470 -0.004 0.000 0.225 5 S C 1.935 176.532 174.600 -0.004 0.000 1.030 5 S CA 1.600 59.860 58.200 0.099 0.000 0.999 5 S CB -0.755 62.515 63.200 0.118 0.000 0.844 5 S HN 0.656 nan 8.310 nan 0.000 0.459 6 Q N 0.212 119.995 119.800 -0.027 0.000 2.230 6 Q HA 0.027 4.365 4.340 -0.004 0.000 0.202 6 Q C 2.439 178.366 176.000 -0.122 0.000 0.963 6 Q CA 1.138 56.909 55.803 -0.053 0.000 0.866 6 Q CB -0.122 28.596 28.738 -0.032 0.000 0.931 6 Q HN 0.738 nan 8.270 nan 0.000 0.452 7 Q N -0.804 118.859 119.800 -0.228 0.000 2.096 7 Q HA -0.153 4.185 4.340 -0.004 0.000 0.197 7 Q C 1.362 177.120 176.000 -0.402 0.000 0.964 7 Q CA 0.973 56.548 55.803 -0.380 0.000 0.838 7 Q CB 0.336 28.706 28.738 -0.613 0.000 0.906 7 Q HN 0.527 nan 8.270 nan 0.000 0.444 8 H N -0.506 118.437 119.070 -0.211 0.000 2.476 8 H HA 0.093 4.646 4.556 -0.005 0.000 0.292 8 H C 2.158 177.449 175.328 -0.062 0.000 1.019 8 H CA 0.431 56.386 56.048 -0.155 0.000 1.330 8 H CB 0.240 29.798 29.762 -0.340 0.000 1.451 8 H HN 0.206 nan 8.280 nan 0.000 0.535 9 L N 0.792 122.048 121.223 0.055 0.000 2.083 9 L HA -0.086 4.251 4.340 -0.004 0.000 0.209 9 L C -0.521 176.353 176.870 0.006 0.000 1.083 9 L CA 0.998 55.867 54.840 0.048 0.000 0.752 9 L CB -1.412 40.675 42.059 0.047 0.000 0.899 9 L HN 0.189 nan 8.230 nan 0.000 0.433 10 P HA -0.132 nan 4.420 nan 0.000 0.220 10 P C 1.848 179.096 177.300 -0.087 0.000 1.148 10 P CA 1.166 64.238 63.100 -0.047 0.000 0.803 10 P CB 0.114 31.778 31.700 -0.061 0.000 0.782 11 L N -1.550 119.572 121.223 -0.167 0.000 2.072 11 L HA -0.111 4.227 4.340 -0.004 0.000 0.205 11 L C 2.334 179.077 176.870 -0.212 0.000 1.079 11 L CA 1.132 55.777 54.840 -0.324 0.000 0.752 11 L CB -1.189 40.406 42.059 -0.772 0.000 0.906 11 L HN -0.149 nan 8.230 nan 0.000 0.436 12 V N 0.135 120.015 119.914 -0.057 0.000 2.287 12 V HA -0.321 3.796 4.120 -0.004 0.000 0.248 12 V C 2.442 178.553 176.094 0.029 0.000 1.053 12 V CA 2.119 64.457 62.300 0.062 0.000 1.027 12 V CB -0.444 31.445 31.823 0.110 0.000 0.646 12 V HN 0.450 nan 8.190 nan 0.000 0.447 13 E N -0.271 119.941 120.200 0.020 0.000 2.204 13 E HA -0.225 4.122 4.350 -0.004 0.000 0.194 13 E C 2.295 178.914 176.600 0.033 0.000 0.989 13 E CA 1.054 57.474 56.400 0.033 0.000 0.824 13 E CB -0.071 29.653 29.700 0.041 0.000 0.756 13 E HN 0.514 nan 8.360 nan 0.000 0.477 14 K N -0.044 120.358 120.400 0.003 0.000 2.025 14 K HA -0.122 4.196 4.320 -0.004 0.000 0.207 14 K C 1.956 178.576 176.600 0.034 0.000 1.049 14 K CA 1.252 57.544 56.287 0.009 0.000 0.933 14 K CB 0.036 32.516 32.500 -0.033 0.000 0.714 14 K HN 0.024 nan 8.250 nan 0.000 0.438 15 V N 1.814 121.742 119.914 0.023 0.000 2.287 15 V HA -0.329 3.789 4.120 -0.004 0.000 0.248 15 V C 2.426 178.575 176.094 0.091 0.000 1.053 15 V CA 2.064 64.398 62.300 0.056 0.000 1.027 15 V CB -0.410 31.438 31.823 0.041 0.000 0.646 15 V HN 0.395 nan 8.190 nan 0.000 0.447 16 M N -0.750 118.889 119.600 0.065 0.000 2.065 16 M HA -0.178 4.299 4.480 -0.004 0.000 0.259 16 M C 2.266 178.634 176.300 0.113 0.000 1.071 16 M CA 1.882 57.229 55.300 0.079 0.000 1.109 16 M CB -0.660 31.965 32.600 0.041 0.000 1.313 16 M HN 0.212 nan 8.290 nan 0.000 0.408 17 V N 0.604 120.564 119.914 0.077 0.000 2.332 17 V HA -0.290 3.827 4.120 -0.004 0.000 0.248 17 V C 1.778 177.929 176.094 0.094 0.000 1.055 17 V CA 2.000 64.341 62.300 0.067 0.000 1.038 17 V CB -0.738 31.139 31.823 0.090 0.000 0.651 17 V HN 0.421 nan 8.190 nan 0.000 0.450 18 D N -0.976 119.493 120.400 0.114 0.000 2.183 18 D HA -0.135 4.503 4.640 -0.004 0.000 0.203 18 D C 1.843 178.254 176.300 0.184 0.000 0.969 18 D CA 1.053 55.127 54.000 0.124 0.000 0.842 18 D CB -0.234 40.637 40.800 0.119 0.000 0.957 18 D HN 0.478 nan 8.370 nan 0.000 0.484 19 F N 1.137 121.137 119.950 0.084 0.000 2.146 19 F HA -0.161 4.362 4.527 -0.006 0.000 0.298 19 F C 2.063 177.953 175.800 0.149 0.000 1.096 19 F CA 0.933 59.003 58.000 0.117 0.000 1.275 19 F CB 0.091 39.085 39.000 -0.009 0.000 1.008 19 F HN -0.170 nan 8.300 nan 0.000 0.480 20 I N 0.783 121.439 120.570 0.143 0.000 2.179 20 I HA -0.257 3.911 4.170 -0.004 0.000 0.242 20 I C 2.741 178.847 176.117 -0.018 0.000 1.088 20 I CA 1.570 62.894 61.300 0.039 0.000 1.357 20 I CB -2.031 36.005 38.000 0.060 0.000 1.051 20 I HN 0.239 nan 8.210 nan 0.000 0.409 21 A N 0.109 122.936 122.820 0.010 0.000 1.969 21 A HA -0.175 4.142 4.320 -0.004 0.000 0.218 21 A C 2.169 179.723 177.584 -0.050 0.000 1.169 21 A CA 1.424 53.456 52.037 -0.007 0.000 0.635 21 A CB -0.468 18.544 19.000 0.020 0.000 0.810 21 A HN 0.501 nan 8.150 nan 0.000 0.445 22 E N -2.450 117.715 120.200 -0.059 0.000 2.340 22 E HA 0.025 4.372 4.350 -0.004 0.000 0.194 22 E C -0.033 176.338 176.600 -0.381 0.000 0.996 22 E CA 0.426 56.725 56.400 -0.169 0.000 0.869 22 E CB 0.100 29.737 29.700 -0.104 0.000 0.835 22 E HN 0.761 nan 8.360 nan 0.000 0.493 23 Y N 0.010 120.088 120.300 -0.370 0.000 2.716 23 Y HA 0.251 4.798 4.550 -0.005 0.000 0.260 23 Y C -0.353 175.376 175.900 -0.285 0.000 1.141 23 Y CA -0.180 57.667 58.100 -0.423 0.000 1.168 23 Y CB 1.207 39.142 38.460 -0.874 0.000 1.189 23 Y HN -0.223 nan 8.280 nan 0.000 0.549 24 T N 0.073 114.568 114.554 -0.099 0.000 2.840 24 T HA 0.187 4.535 4.350 -0.004 0.000 0.287 24 T C 0.688 175.352 174.700 -0.060 0.000 0.991 24 T CA -0.620 61.444 62.100 -0.061 0.000 0.964 24 T CB 1.867 70.706 68.868 -0.048 0.000 0.954 24 T HN 0.084 nan 8.240 nan 0.000 0.438 25 E N 1.904 122.076 120.200 -0.046 0.000 2.051 25 E HA -0.017 4.330 4.350 -0.004 0.000 0.189 25 E C 0.893 177.474 176.600 -0.031 0.000 0.979 25 E CA 0.592 56.967 56.400 -0.042 0.000 0.803 25 E CB 0.092 29.772 29.700 -0.032 0.000 0.761 25 E HN 0.526 nan 8.360 nan 0.000 0.451 26 N N 1.806 120.491 118.700 -0.025 0.000 2.458 26 N HA -0.047 4.690 4.740 -0.004 0.000 0.270 26 N C 0.660 176.156 175.510 -0.022 0.000 1.102 26 N CA 0.119 53.157 53.050 -0.020 0.000 0.967 26 N CB 1.116 39.593 38.487 -0.016 0.000 1.078 26 N HN -0.083 nan 8.380 nan 0.000 0.471 27 E N 3.354 123.546 120.200 -0.014 0.000 2.106 27 E HA -0.167 4.181 4.350 -0.004 0.000 0.192 27 E C 1.548 178.142 176.600 -0.010 0.000 0.984 27 E CA 0.806 57.202 56.400 -0.007 0.000 0.806 27 E CB 0.012 29.715 29.700 0.006 0.000 0.750 27 E HN 0.666 nan 8.360 nan 0.000 0.458 28 R N 0.675 121.170 120.500 -0.009 0.000 2.075 28 R HA -0.124 4.213 4.340 -0.004 0.000 0.232 28 R C 2.462 178.694 176.300 -0.113 0.000 1.126 28 R CA 0.855 56.941 56.100 -0.022 0.000 0.963 28 R CB -0.296 30.012 30.300 0.012 0.000 0.858 28 R HN 0.095 nan 8.270 nan 0.000 0.435 29 L N 1.875 123.047 121.223 -0.085 0.000 2.012 29 L HA -0.211 4.127 4.340 -0.004 0.000 0.210 29 L C 2.342 179.144 176.870 -0.114 0.000 1.073 29 L CA 2.026 56.805 54.840 -0.102 0.000 0.748 29 L CB -0.611 41.417 42.059 -0.052 0.000 0.891 29 L HN 0.133 nan 8.230 nan 0.000 0.431 30 K N -0.592 119.765 120.400 -0.072 0.000 2.032 30 K HA -0.254 4.064 4.320 -0.004 0.000 0.209 30 K C 2.085 178.648 176.600 -0.061 0.000 1.048 30 K CA 2.054 58.309 56.287 -0.053 0.000 0.927 30 K CB -0.220 32.263 32.500 -0.027 0.000 0.712 30 K HN 0.497 nan 8.250 nan 0.000 0.441 31 E N -0.341 119.821 120.200 -0.064 0.000 2.085 31 E HA -0.212 4.136 4.350 -0.004 0.000 0.194 31 E C 1.923 178.425 176.600 -0.165 0.000 0.994 31 E CA 1.134 57.520 56.400 -0.023 0.000 0.801 31 E CB -0.114 29.617 29.700 0.053 0.000 0.743 31 E HN 0.460 nan 8.360 nan 0.000 0.453 32 A N 0.804 123.304 122.820 -0.533 0.000 1.877 32 A HA -0.204 4.114 4.320 -0.004 0.000 0.216 32 A C 2.135 179.572 177.584 -0.245 0.000 1.186 32 A CA 1.545 53.071 52.037 -0.853 0.000 0.620 32 A CB -0.445 18.049 19.000 -0.843 0.000 0.822 32 A HN 0.167 nan 8.150 nan 0.000 0.443 33 M N -0.781 118.732 119.600 -0.146 0.000 2.175 33 M HA -0.032 4.445 4.480 -0.004 0.000 0.264 33 M C 2.069 178.342 176.300 -0.045 0.000 1.063 33 M CA 1.111 56.380 55.300 -0.052 0.000 1.119 33 M CB -0.409 32.171 32.600 -0.033 0.000 1.377 33 M HN 0.348 nan 8.290 nan 0.000 0.415 34 L N -1.358 119.826 121.223 -0.064 0.000 2.093 34 L HA -0.216 4.121 4.340 -0.004 0.000 0.208 34 L C 2.562 179.343 176.870 -0.148 0.000 1.085 34 L CA 1.230 55.959 54.840 -0.184 0.000 0.755 34 L CB -0.730 41.262 42.059 -0.112 0.000 0.904 34 L HN 0.243 nan 8.230 nan 0.000 0.435 35 Y N 0.364 120.668 120.300 0.008 0.000 2.165 35 Y HA -0.309 4.234 4.550 -0.011 0.000 0.286 35 Y C 2.702 178.671 175.900 0.115 0.000 1.155 35 Y CA 1.978 60.174 58.100 0.161 0.000 1.164 35 Y CB -0.078 38.590 38.460 0.347 0.000 0.978 35 Y HN 0.059 nan 8.280 nan 0.000 0.513 36 S N 0.064 115.838 115.700 0.123 0.000 2.414 36 S HA -0.062 4.405 4.470 -0.004 0.000 0.227 36 S C 1.947 176.525 174.600 -0.037 0.000 1.022 36 S CA 1.216 59.440 58.200 0.039 0.000 0.958 36 S CB -0.283 62.982 63.200 0.108 0.000 0.797 36 S HN 0.469 nan 8.310 nan 0.000 0.493 37 I N 0.828 121.354 120.570 -0.074 0.000 2.252 37 I HA -0.152 4.015 4.170 -0.004 0.000 0.245 37 I C 2.083 178.173 176.117 -0.045 0.000 1.102 37 I CA 1.076 62.325 61.300 -0.085 0.000 1.385 37 I CB -0.390 37.521 38.000 -0.147 0.000 1.064 37 I HN 0.278 nan 8.210 nan 0.000 0.414 38 H N 0.755 119.797 119.070 -0.047 0.000 2.524 38 H HA 0.097 4.650 4.556 -0.004 0.000 0.282 38 H C 2.222 177.472 175.328 -0.130 0.000 1.016 38 H CA 0.878 56.883 56.048 -0.071 0.000 1.270 38 H CB -0.176 29.554 29.762 -0.053 0.000 1.394 38 H HN 0.311 nan 8.280 nan 0.000 0.568 39 A N 0.587 123.351 122.820 -0.094 0.000 2.121 39 A HA 0.224 4.541 4.320 -0.004 0.000 0.218 39 A C 1.562 179.126 177.584 -0.034 0.000 1.154 39 A CA 1.062 53.017 52.037 -0.137 0.000 0.679 39 A CB -0.603 18.276 19.000 -0.203 0.000 0.795 39 A HN 0.569 nan 8.150 nan 0.000 0.458 40 G N -2.635 106.170 108.800 0.009 0.000 2.782 40 G HA2 0.419 4.377 3.960 -0.004 0.000 0.228 40 G HA3 0.419 4.377 3.960 -0.004 0.000 0.228 40 G C 0.378 175.309 174.900 0.053 0.000 1.372 40 G CA -0.230 44.892 45.100 0.037 0.000 0.862 40 G HN 2.297 nan 8.290 nan 0.000 0.547 41 G N -2.032 106.808 108.800 0.066 0.000 2.320 41 G HA2 0.582 4.540 3.960 -0.004 0.000 0.297 41 G HA3 0.582 4.540 3.960 -0.004 0.000 0.297 41 G C 0.345 175.296 174.900 0.084 0.000 1.344 41 G CA 0.560 45.714 45.100 0.090 0.000 0.851 41 G HN 0.810 nan 8.290 nan 0.000 0.567 42 K N -0.054 120.402 120.400 0.093 0.000 2.209 42 K HA -0.022 4.296 4.320 -0.004 0.000 0.204 42 K C 1.091 177.731 176.600 0.065 0.000 1.048 42 K CA 0.729 57.066 56.287 0.084 0.000 0.940 42 K CB -0.175 32.390 32.500 0.109 0.000 0.729 42 K HN 0.559 nan 8.250 nan 0.000 0.451 43 R N -0.125 120.407 120.500 0.053 0.000 3.525 43 R HA -0.202 4.135 4.340 -0.004 0.000 0.276 43 R C 1.143 177.448 176.300 0.008 0.000 1.116 43 R CA 0.445 56.566 56.100 0.035 0.000 0.745 43 R CB -2.557 27.775 30.300 0.053 0.000 1.185 43 R HN 0.212 nan 8.270 nan 0.000 0.454 44 L N 0.794 122.002 121.223 -0.025 0.000 2.042 44 L HA -0.159 4.179 4.340 -0.004 0.000 0.210 44 L C 2.481 179.300 176.870 -0.086 0.000 1.076 44 L CA 2.174 56.989 54.840 -0.041 0.000 0.749 44 L CB -0.152 41.869 42.059 -0.063 0.000 0.893 44 L HN 0.239 nan 8.230 nan 0.000 0.432 45 R N -0.281 120.145 120.500 -0.124 0.000 2.066 45 R HA -0.076 4.261 4.340 -0.004 0.000 0.232 45 R C -0.392 175.890 176.300 -0.030 0.000 1.131 45 R CA 1.724 57.768 56.100 -0.094 0.000 0.955 45 R CB -1.813 28.426 30.300 -0.102 0.000 0.851 45 R HN 0.428 nan 8.270 nan 0.000 0.432 46 P HA -0.171 nan 4.420 nan 0.000 0.217 46 P C 1.301 178.620 177.300 0.031 0.000 1.150 46 P CA 1.003 64.118 63.100 0.025 0.000 0.832 46 P CB 0.028 31.756 31.700 0.046 0.000 0.787 47 L N -0.512 120.733 121.223 0.036 0.000 2.012 47 L HA -0.135 4.202 4.340 -0.004 0.000 0.210 47 L C 2.579 179.464 176.870 0.026 0.000 1.073 47 L CA 1.683 56.564 54.840 0.068 0.000 0.748 47 L CB -1.449 40.649 42.059 0.065 0.000 0.891 47 L HN -0.177 nan 8.230 nan 0.000 0.431 48 L N -1.886 119.313 121.223 -0.039 0.000 2.083 48 L HA -0.225 4.113 4.340 -0.004 0.000 0.209 48 L C 2.366 179.200 176.870 -0.060 0.000 1.083 48 L CA 0.964 55.755 54.840 -0.082 0.000 0.752 48 L CB -0.527 41.446 42.059 -0.143 0.000 0.899 48 L HN 0.142 nan 8.230 nan 0.000 0.433 49 V N 0.035 119.921 119.914 -0.046 0.000 2.261 49 V HA -0.299 3.818 4.120 -0.004 0.000 0.246 49 V C 2.329 178.396 176.094 -0.045 0.000 1.047 49 V CA 1.766 64.028 62.300 -0.062 0.000 1.015 49 V CB -0.419 31.368 31.823 -0.060 0.000 0.642 49 V HN 0.341 nan 8.190 nan 0.000 0.446 50 L N 0.513 121.731 121.223 -0.008 0.000 2.056 50 L HA -0.141 4.197 4.340 -0.004 0.000 0.207 50 L C 2.874 179.816 176.870 0.119 0.000 1.078 50 L CA 2.016 56.874 54.840 0.030 0.000 0.749 50 L CB -1.307 40.770 42.059 0.030 0.000 0.901 50 L HN 0.585 nan 8.230 nan 0.000 0.433 51 T N -4.015 110.564 114.554 0.042 0.000 2.788 51 T HA -0.180 4.168 4.350 -0.004 0.000 0.268 51 T C 1.795 176.399 174.700 -0.160 0.000 1.044 51 T CA 1.803 63.758 62.100 -0.242 0.000 1.139 51 T CB -0.775 67.931 68.868 -0.271 0.000 0.867 51 T HN 0.222 nan 8.240 nan 0.000 0.454 52 T N 1.881 116.390 114.554 -0.075 0.000 2.746 52 T HA -0.047 4.301 4.350 -0.004 0.000 0.267 52 T C 2.148 176.914 174.700 0.109 0.000 1.039 52 T CA 1.299 63.397 62.100 -0.003 0.000 1.142 52 T CB -0.656 68.225 68.868 0.021 0.000 0.866 52 T HN 0.283 nan 8.240 nan 0.000 0.444 53 V N 1.867 121.818 119.914 0.063 0.000 2.287 53 V HA -0.190 3.927 4.120 -0.004 0.000 0.248 53 V C 2.934 179.087 176.094 0.097 0.000 1.053 53 V CA 1.783 64.135 62.300 0.086 0.000 1.027 53 V CB -1.271 30.538 31.823 -0.022 0.000 0.646 53 V HN 0.542 nan 8.190 nan 0.000 0.447 54 A N -0.009 122.831 122.820 0.035 0.000 1.972 54 A HA -0.104 4.213 4.320 -0.004 0.000 0.219 54 A C 2.419 179.950 177.584 -0.090 0.000 1.169 54 A CA 1.924 53.969 52.037 0.012 0.000 0.635 54 A CB -0.779 18.224 19.000 0.006 0.000 0.810 54 A HN 0.607 nan 8.150 nan 0.000 0.446 55 A N -1.334 121.369 122.820 -0.194 0.000 2.032 55 A HA -0.065 4.252 4.320 -0.004 0.000 0.221 55 A C 1.594 178.881 177.584 -0.495 0.000 1.165 55 A CA 1.419 53.175 52.037 -0.469 0.000 0.645 55 A CB -0.682 17.982 19.000 -0.559 0.000 0.807 55 A HN 0.531 nan 8.150 nan 0.000 0.453 56 F N -0.923 119.032 119.950 0.009 0.000 2.641 56 F HA 0.156 4.680 4.527 -0.005 0.000 0.302 56 F C 0.736 176.542 175.800 0.010 0.000 1.098 56 F CA 0.199 58.234 58.000 0.060 0.000 1.318 56 F CB 0.473 39.511 39.000 0.063 0.000 1.035 56 F HN 0.157 nan 8.300 nan 0.000 0.551 57 Q N 0.200 120.051 119.800 0.085 0.000 2.494 57 Q HA -0.273 4.065 4.340 -0.004 0.000 0.266 57 Q C 0.171 176.213 176.000 0.070 0.000 1.053 57 Q CA 0.769 56.604 55.803 0.053 0.000 1.029 57 Q CB -1.795 26.961 28.738 0.030 0.000 1.423 57 Q HN 0.590 nan 8.270 nan 0.000 0.516 58 K N 1.039 121.491 120.400 0.086 0.000 2.205 58 K HA 0.324 4.642 4.320 -0.004 0.000 0.279 58 K C -0.056 176.567 176.600 0.038 0.000 1.027 58 K CA -0.302 56.016 56.287 0.052 0.000 0.932 58 K CB 0.898 33.422 32.500 0.041 0.000 1.032 58 K HN -0.074 nan 8.250 nan 0.000 0.466 59 E N 3.083 123.300 120.200 0.029 0.000 2.349 59 E HA 0.108 4.456 4.350 -0.004 0.000 0.265 59 E C -0.311 176.278 176.600 -0.018 0.000 1.064 59 E CA -0.404 56.014 56.400 0.030 0.000 0.886 59 E CB 0.613 30.340 29.700 0.045 0.000 1.036 59 E HN 0.490 nan 8.360 nan 0.000 0.413 60 M N 2.570 122.141 119.600 -0.048 0.000 2.252 60 M HA 0.110 4.588 4.480 -0.004 0.000 0.348 60 M C -0.089 176.156 176.300 -0.093 0.000 1.334 60 M CA 0.944 56.133 55.300 -0.186 0.000 1.071 60 M CB -0.113 32.303 32.600 -0.308 0.000 1.763 60 M HN 0.476 nan 8.290 nan 0.000 0.452 61 E N 0.761 120.864 120.200 -0.162 0.000 2.316 61 E HA 0.368 4.715 4.350 -0.004 0.000 0.258 61 E C 0.608 177.206 176.600 -0.003 0.000 0.952 61 E CA -0.718 55.660 56.400 -0.037 0.000 0.818 61 E CB 1.214 30.892 29.700 -0.036 0.000 1.260 61 E HN 0.556 nan 8.360 nan 0.000 0.416 62 T N 0.868 115.489 114.554 0.112 0.000 2.684 62 T HA -0.253 4.094 4.350 -0.004 0.000 0.267 62 T C 1.759 176.511 174.700 0.088 0.000 1.036 62 T CA 2.062 64.270 62.100 0.180 0.000 1.148 62 T CB -0.234 68.704 68.868 0.117 0.000 0.863 62 T HN 0.574 nan 8.240 nan 0.000 0.436 63 Q N 0.969 120.774 119.800 0.009 0.000 2.297 63 Q HA -0.167 4.170 4.340 -0.004 0.000 0.208 63 Q C 1.373 177.329 176.000 -0.074 0.000 0.981 63 Q CA 1.592 57.380 55.803 -0.026 0.000 0.876 63 Q CB -0.265 28.454 28.738 -0.032 0.000 0.921 63 Q HN 0.411 nan 8.270 nan 0.000 0.446 64 D N 0.355 120.657 120.400 -0.164 0.000 2.137 64 D HA -0.103 4.534 4.640 -0.004 0.000 0.202 64 D C 1.557 177.708 176.300 -0.249 0.000 0.970 64 D CA 1.046 54.886 54.000 -0.268 0.000 0.837 64 D CB -0.274 40.262 40.800 -0.440 0.000 0.981 64 D HN 0.371 nan 8.370 nan 0.000 0.475 65 Y N 1.563 121.838 120.300 -0.042 0.000 2.352 65 Y HA -0.055 4.492 4.550 -0.005 0.000 0.292 65 Y C 2.530 178.405 175.900 -0.041 0.000 1.136 65 Y CA 0.720 58.798 58.100 -0.036 0.000 1.227 65 Y CB -0.389 38.058 38.460 -0.022 0.000 0.991 65 Y HN 0.027 nan 8.280 nan 0.000 0.545 66 Q N -0.724 119.124 119.800 0.079 0.000 2.083 66 Q HA -0.105 4.232 4.340 -0.004 0.000 0.198 66 Q C 2.362 178.334 176.000 -0.047 0.000 0.969 66 Q CA 1.508 57.308 55.803 -0.005 0.000 0.838 66 Q CB -0.240 28.482 28.738 -0.027 0.000 0.900 66 Q HN 0.324 nan 8.270 nan 0.000 0.436 67 V N 1.040 120.937 119.914 -0.028 0.000 2.307 67 V HA -0.253 3.865 4.120 -0.004 0.000 0.245 67 V C 2.284 178.395 176.094 0.029 0.000 1.045 67 V CA 1.836 64.136 62.300 0.001 0.000 1.024 67 V CB -0.940 30.885 31.823 0.003 0.000 0.651 67 V HN 0.376 nan 8.190 nan 0.000 0.449 68 A N -0.028 122.802 122.820 0.016 0.000 1.940 68 A HA -0.128 4.189 4.320 -0.004 0.000 0.219 68 A C 2.393 179.995 177.584 0.030 0.000 1.176 68 A CA 2.140 54.197 52.037 0.034 0.000 0.631 68 A CB -0.694 18.327 19.000 0.034 0.000 0.814 68 A HN 0.573 nan 8.150 nan 0.000 0.446 69 A N -0.887 121.941 122.820 0.013 0.000 1.898 69 A HA -0.056 4.262 4.320 -0.004 0.000 0.216 69 A C 2.472 180.014 177.584 -0.071 0.000 1.181 69 A CA 2.029 54.057 52.037 -0.015 0.000 0.620 69 A CB -0.964 18.019 19.000 -0.027 0.000 0.819 69 A HN 0.587 nan 8.150 nan 0.000 0.442 70 S N -0.556 115.070 115.700 -0.123 0.000 2.359 70 S HA -0.176 4.292 4.470 -0.004 0.000 0.224 70 S C 1.971 176.471 174.600 -0.165 0.000 1.035 70 S CA 1.694 59.771 58.200 -0.206 0.000 1.018 70 S CB -0.485 62.567 63.200 -0.246 0.000 0.876 70 S HN 0.487 nan 8.310 nan 0.000 0.448 71 L N 1.940 123.117 121.223 -0.075 0.000 2.042 71 L HA -0.008 4.329 4.340 -0.004 0.000 0.210 71 L C 2.311 179.184 176.870 0.006 0.000 1.076 71 L CA 2.517 57.338 54.840 -0.031 0.000 0.749 71 L CB -1.019 41.118 42.059 0.131 0.000 0.893 71 L HN 0.375 nan 8.230 nan 0.000 0.432 72 E N -0.968 119.247 120.200 0.025 0.000 2.208 72 E HA -0.179 4.168 4.350 -0.004 0.000 0.193 72 E C 2.090 178.734 176.600 0.073 0.000 0.988 72 E CA 1.268 57.710 56.400 0.071 0.000 0.828 72 E CB -0.203 29.534 29.700 0.062 0.000 0.763 72 E HN 0.538 nan 8.360 nan 0.000 0.478 73 M N -0.222 119.388 119.600 0.016 0.000 2.159 73 M HA -0.133 4.344 4.480 -0.004 0.000 0.263 73 M C 1.753 178.090 176.300 0.062 0.000 1.063 73 M CA 0.950 56.259 55.300 0.016 0.000 1.110 73 M CB -0.173 32.405 32.600 -0.037 0.000 1.374 73 M HN 0.172 nan 8.290 nan 0.000 0.411 74 I N -0.476 120.118 120.570 0.042 0.000 2.127 74 I HA -0.324 3.844 4.170 -0.004 0.000 0.241 74 I C 2.482 178.688 176.117 0.149 0.000 1.075 74 I CA 2.029 63.422 61.300 0.154 0.000 1.334 74 I CB -1.547 36.464 38.000 0.018 0.000 1.040 74 I HN 0.377 nan 8.210 nan 0.000 0.405 75 H N 1.250 120.322 119.070 0.003 0.000 2.352 75 H HA -0.150 4.407 4.556 0.002 0.000 0.299 75 H C 2.169 177.473 175.328 -0.041 0.000 1.097 75 H CA 2.531 58.560 56.048 -0.031 0.000 1.311 75 H CB -0.180 29.573 29.762 -0.013 0.000 1.377 75 H HN 0.217 nan 8.280 nan 0.000 0.504 76 T N 0.156 114.664 114.554 -0.077 0.000 2.708 76 T HA -0.228 4.119 4.350 -0.004 0.000 0.266 76 T C 1.716 176.354 174.700 -0.104 0.000 1.037 76 T CA 1.572 63.607 62.100 -0.109 0.000 1.146 76 T CB -0.819 68.049 68.868 0.001 0.000 0.865 76 T HN 0.636 nan 8.240 nan 0.000 0.435 77 Y N 3.307 123.530 120.300 -0.129 0.000 2.128 77 Y HA -0.209 4.343 4.550 0.002 0.000 0.284 77 Y C 2.578 178.350 175.900 -0.214 0.000 1.154 77 Y CA 1.529 59.517 58.100 -0.186 0.000 1.149 77 Y CB -1.072 37.266 38.460 -0.202 0.000 0.976 77 Y HN 0.269 nan 8.280 nan 0.000 0.505 78 S N 0.833 115.914 115.700 -1.031 0.000 2.383 78 S HA -0.214 4.253 4.470 -0.004 0.000 0.229 78 S C 1.927 176.291 174.600 -0.393 0.000 1.030 78 S CA 1.623 59.285 58.200 -0.897 0.000 1.002 78 S CB -1.192 61.641 63.200 -0.610 0.000 0.829 78 S HN 0.596 nan 8.310 nan 0.000 0.467 79 L N 0.672 121.700 121.223 -0.325 0.000 2.056 79 L HA 0.008 4.346 4.340 -0.004 0.000 0.207 79 L C 2.649 179.496 176.870 -0.039 0.000 1.078 79 L CA 1.251 55.989 54.840 -0.170 0.000 0.749 79 L CB -0.686 41.253 42.059 -0.201 0.000 0.901 79 L HN 0.288 nan 8.230 nan 0.000 0.433 80 I N -0.805 119.756 120.570 -0.015 0.000 2.208 80 I HA -0.347 3.820 4.170 -0.004 0.000 0.245 80 I C 2.488 178.735 176.117 0.216 0.000 1.097 80 I CA 1.578 62.954 61.300 0.126 0.000 1.363 80 I CB -0.497 37.590 38.000 0.146 0.000 1.051 80 I HN 0.311 nan 8.210 nan 0.000 0.413 81 H N -0.045 119.025 119.070 0.000 0.000 2.363 81 H HA -0.130 4.421 4.556 -0.008 0.000 0.301 81 H C 1.703 177.015 175.328 -0.027 0.000 1.074 81 H CA 0.890 56.940 56.048 0.003 0.000 1.354 81 H CB 0.141 29.916 29.762 0.022 0.000 1.397 81 H HN 0.279 nan 8.280 nan 0.000 0.516 82 D N 0.491 120.936 120.400 0.075 0.000 2.178 82 D HA -0.122 4.516 4.640 -0.004 0.000 0.201 82 D C 1.519 177.844 176.300 0.042 0.000 0.980 82 D CA 0.908 54.928 54.000 0.033 0.000 0.842 82 D CB -0.307 40.496 40.800 0.006 0.000 0.948 82 D HN 0.343 nan 8.370 nan 0.000 0.472 83 D N 0.025 120.470 120.400 0.075 0.000 2.264 83 D HA -0.030 4.607 4.640 -0.004 0.000 0.208 83 D C 0.781 177.102 176.300 0.035 0.000 0.966 83 D CA 0.125 54.201 54.000 0.127 0.000 0.864 83 D CB -0.015 40.928 40.800 0.239 0.000 0.933 83 D HN 0.250 nan 8.370 nan 0.000 0.499 84 L N 1.081 122.229 121.223 -0.124 0.000 2.506 84 L HA -0.032 4.306 4.340 -0.004 0.000 0.281 84 L C -1.025 175.680 176.870 -0.275 0.000 1.228 84 L CA -1.069 53.528 54.840 -0.405 0.000 0.850 84 L CB 0.097 42.011 42.059 -0.240 0.000 1.110 84 L HN -0.159 nan 8.230 nan 0.000 0.496 85 P HA -0.257 nan 4.420 nan 0.000 0.216 85 P C 1.203 178.460 177.300 -0.072 0.000 1.154 85 P CA 1.849 64.879 63.100 -0.116 0.000 0.865 85 P CB 0.142 31.790 31.700 -0.086 0.000 0.789 86 A N -2.366 120.403 122.820 -0.086 0.000 2.070 86 A HA -0.138 4.180 4.320 -0.004 0.000 0.220 86 A C 1.786 179.346 177.584 -0.039 0.000 1.159 86 A CA 1.447 53.451 52.037 -0.055 0.000 0.656 86 A CB -0.801 18.162 19.000 -0.062 0.000 0.800 86 A HN 0.090 nan 8.150 nan 0.000 0.453 87 M N -1.778 117.796 119.600 -0.043 0.000 2.276 87 M HA 0.173 4.650 4.480 -0.004 0.000 0.202 87 M C 0.740 177.040 176.300 -0.001 0.000 1.530 87 M CA 0.062 55.352 55.300 -0.017 0.000 1.810 87 M CB -1.074 31.520 32.600 -0.011 0.000 1.057 87 M HN 0.086 nan 8.290 nan 0.000 0.864 88 D N 0.540 120.948 120.400 0.013 0.000 2.269 88 D HA -0.075 4.563 4.640 -0.004 0.000 0.208 88 D C -0.217 176.105 176.300 0.036 0.000 0.963 88 D CA 0.992 55.009 54.000 0.029 0.000 0.864 88 D CB -0.160 40.666 40.800 0.043 0.000 0.936 88 D HN 0.468 nan 8.370 nan 0.000 0.505 89 D N 1.522 121.939 120.400 0.029 0.000 2.828 89 D HA -0.140 4.497 4.640 -0.004 0.000 0.241 89 D C -1.305 175.059 176.300 0.106 0.000 1.142 89 D CA 0.431 54.462 54.000 0.051 0.000 0.755 89 D CB -0.863 39.956 40.800 0.032 0.000 1.014 89 D HN 0.084 nan 8.370 nan 0.000 0.420 90 D N 0.891 121.385 120.400 0.157 0.000 2.233 90 D HA 0.172 4.809 4.640 -0.004 0.000 0.240 90 D C 0.963 177.360 176.300 0.162 0.000 1.074 90 D CA -0.505 53.579 54.000 0.139 0.000 0.838 90 D CB 1.236 42.105 40.800 0.114 0.000 1.124 90 D HN 0.109 nan 8.370 nan 0.000 0.475 91 D N 1.203 121.657 120.400 0.090 0.000 2.289 91 D HA 0.068 4.705 4.640 -0.004 0.000 0.207 91 D C 0.425 176.731 176.300 0.011 0.000 0.966 91 D CA 0.706 54.723 54.000 0.029 0.000 0.868 91 D CB 0.964 41.780 40.800 0.026 0.000 0.943 91 D HN 0.321 nan 8.370 nan 0.000 0.514 92 L N -0.080 121.167 121.223 0.040 0.000 2.422 92 L HA 0.509 4.847 4.340 -0.004 0.000 0.264 92 L C -0.309 176.595 176.870 0.056 0.000 0.984 92 L CA -0.851 54.015 54.840 0.043 0.000 0.819 92 L CB 3.046 45.126 42.059 0.035 0.000 1.330 92 L HN -0.324 nan 8.230 nan 0.000 0.410 93 R N 2.512 123.047 120.500 0.059 0.000 2.533 93 R HA 0.450 4.788 4.340 -0.004 0.000 0.288 93 R C -0.622 175.702 176.300 0.040 0.000 1.039 93 R CA -0.599 55.534 56.100 0.055 0.000 0.909 93 R CB 1.143 31.483 30.300 0.067 0.000 1.195 93 R HN 0.606 nan 8.270 nan 0.000 0.438 94 R N 2.687 123.209 120.500 0.036 0.000 3.525 94 R HA -0.193 4.144 4.340 -0.004 0.000 0.276 94 R C 0.556 176.868 176.300 0.021 0.000 1.116 94 R CA 1.091 57.207 56.100 0.026 0.000 0.745 94 R CB -2.094 28.215 30.300 0.016 0.000 1.185 94 R HN 1.227 nan 8.270 nan 0.000 0.454 95 G N -0.722 108.094 108.800 0.026 0.000 2.189 95 G HA2 -0.387 3.570 3.960 -0.004 0.000 0.267 95 G HA3 -0.387 3.570 3.960 -0.004 0.000 0.267 95 G C 0.183 175.101 174.900 0.030 0.000 0.975 95 G CA 1.281 46.395 45.100 0.025 0.000 0.644 95 G HN 0.445 nan 8.290 nan 0.000 0.537 96 K N 0.713 121.137 120.400 0.040 0.000 2.281 96 K HA 0.547 4.864 4.320 -0.004 0.000 0.242 96 K C -2.450 174.208 176.600 0.096 0.000 0.971 96 K CA -2.251 54.077 56.287 0.068 0.000 0.834 96 K CB 2.293 34.829 32.500 0.060 0.000 1.181 96 K HN -0.062 nan 8.250 nan 0.000 0.435 97 P HA -0.056 nan 4.420 nan 0.000 0.269 97 P C -0.347 177.041 177.300 0.147 0.000 1.215 97 P CA -0.090 63.055 63.100 0.074 0.000 0.780 97 P CB 0.225 31.927 31.700 0.002 0.000 0.898 98 T N -1.366 113.204 114.554 0.027 0.000 2.788 98 T HA 0.062 4.410 4.350 -0.004 0.000 0.287 98 T C 1.407 176.148 174.700 0.069 0.000 1.007 98 T CA -0.551 61.590 62.100 0.069 0.000 1.005 98 T CB 0.232 69.105 68.868 0.009 0.000 1.012 98 T HN 0.374 nan 8.240 nan 0.000 0.530 99 N N 1.121 119.958 118.700 0.229 0.000 2.069 99 N HA -0.231 4.506 4.740 -0.004 0.000 0.191 99 N C 1.851 177.496 175.510 0.224 0.000 1.031 99 N CA 2.071 55.309 53.050 0.313 0.000 0.852 99 N CB -0.475 38.218 38.487 0.343 0.000 1.018 99 N HN 0.900 nan 8.380 nan 0.000 0.423 100 H N -0.628 118.538 119.070 0.160 0.000 2.495 100 H HA 0.102 4.673 4.556 0.025 0.000 0.287 100 H C 1.245 176.606 175.328 0.055 0.000 1.033 100 H CA 0.527 56.645 56.048 0.116 0.000 1.307 100 H CB 0.009 29.824 29.762 0.088 0.000 1.401 100 H HN 0.042 nan 8.280 nan 0.000 0.555 101 K N 1.124 121.231 120.400 -0.489 0.000 2.097 101 K HA 0.011 4.328 4.320 -0.004 0.000 0.205 101 K C 2.384 178.846 176.600 -0.230 0.000 1.050 101 K CA 0.846 56.951 56.287 -0.302 0.000 0.938 101 K CB -0.288 32.027 32.500 -0.308 0.000 0.718 101 K HN 0.239 nan 8.250 nan 0.000 0.442 102 V N -0.110 119.614 119.914 -0.316 0.000 2.407 102 V HA -0.107 4.011 4.120 -0.004 0.000 0.245 102 V C 1.633 177.361 176.094 -0.609 0.000 1.041 102 V CA 1.453 63.402 62.300 -0.585 0.000 1.040 102 V CB -0.360 30.821 31.823 -1.070 0.000 0.671 102 V HN 0.063 nan 8.190 nan 0.000 0.455 103 F N -0.007 119.867 119.950 -0.127 0.000 2.682 103 F HA 0.599 5.119 4.527 -0.012 0.000 0.308 103 F C 1.254 177.047 175.800 -0.011 0.000 1.093 103 F CA 0.391 58.350 58.000 -0.068 0.000 1.244 103 F CB 0.219 39.184 39.000 -0.058 0.000 1.052 103 F HN 0.257 nan 8.300 nan 0.000 0.573 104 G N 0.831 109.718 108.800 0.146 0.000 2.712 104 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.686 104 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.686 104 G C 0.382 175.387 174.900 0.176 0.000 1.321 104 G CA -0.357 44.824 45.100 0.135 0.000 0.813 104 G HN 0.261 nan 8.290 nan 0.000 0.599 105 E N 0.466 120.749 120.200 0.137 0.000 2.072 105 E HA -0.041 4.306 4.350 -0.004 0.000 0.191 105 E C 3.010 179.655 176.600 0.075 0.000 0.985 105 E CA 1.492 57.954 56.400 0.103 0.000 0.801 105 E CB -0.128 29.592 29.700 0.033 0.000 0.750 105 E HN 0.862 nan 8.360 nan 0.000 0.452 106 A N 0.989 123.845 122.820 0.061 0.000 1.873 106 A HA -0.237 4.081 4.320 -0.004 0.000 0.218 106 A C 2.412 180.031 177.584 0.059 0.000 1.193 106 A CA 2.255 54.320 52.037 0.046 0.000 0.629 106 A CB -1.117 17.906 19.000 0.039 0.000 0.826 106 A HN 0.216 nan 8.150 nan 0.000 0.447 107 T N 0.328 114.929 114.554 0.078 0.000 2.746 107 T HA -0.022 4.326 4.350 -0.004 0.000 0.267 107 T C 2.201 176.941 174.700 0.066 0.000 1.039 107 T CA 1.654 63.789 62.100 0.060 0.000 1.142 107 T CB -0.521 68.393 68.868 0.076 0.000 0.866 107 T HN 0.633 nan 8.240 nan 0.000 0.444 108 A N 1.244 124.143 122.820 0.132 0.000 1.877 108 A HA -0.049 4.268 4.320 -0.004 0.000 0.216 108 A C 2.295 179.999 177.584 0.200 0.000 1.186 108 A CA 1.330 53.472 52.037 0.176 0.000 0.620 108 A CB -0.857 18.293 19.000 0.249 0.000 0.822 108 A HN 0.510 nan 8.150 nan 0.000 0.443 109 I N -0.262 120.394 120.570 0.144 0.000 2.163 109 I HA -0.295 3.872 4.170 -0.004 0.000 0.243 109 I C 2.398 178.667 176.117 0.254 0.000 1.085 109 I CA 1.356 62.742 61.300 0.142 0.000 1.347 109 I CB -0.341 37.651 38.000 -0.013 0.000 1.044 109 I HN 0.301 nan 8.210 nan 0.000 0.408 110 L N 0.211 121.511 121.223 0.128 0.000 2.093 110 L HA -0.181 4.156 4.340 -0.004 0.000 0.208 110 L C 2.826 179.740 176.870 0.073 0.000 1.085 110 L CA 1.191 56.083 54.840 0.087 0.000 0.755 110 L CB -0.766 41.317 42.059 0.039 0.000 0.904 110 L HN 0.254 nan 8.230 nan 0.000 0.435 111 A N 0.451 123.308 122.820 0.063 0.000 1.902 111 A HA -0.114 4.204 4.320 -0.004 0.000 0.217 111 A C 2.414 180.030 177.584 0.054 0.000 1.181 111 A CA 1.718 53.772 52.037 0.028 0.000 0.623 111 A CB -1.211 17.783 19.000 -0.010 0.000 0.818 111 A HN 0.429 nan 8.150 nan 0.000 0.443 112 G N -0.049 108.818 108.800 0.112 0.000 2.433 112 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.216 112 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.216 112 G C 1.133 175.970 174.900 -0.105 0.000 1.186 112 G CA 1.244 46.340 45.100 -0.008 0.000 0.779 112 G HN 0.447 nan 8.290 nan 0.000 0.543 113 D N 0.698 121.119 120.400 0.035 0.000 2.116 113 D HA -0.086 4.552 4.640 -0.004 0.000 0.193 113 D C 2.637 178.894 176.300 -0.072 0.000 0.998 113 D CA 1.399 55.377 54.000 -0.036 0.000 0.836 113 D CB -0.870 39.968 40.800 0.063 0.000 0.951 113 D HN 0.315 nan 8.370 nan 0.000 0.449 114 G N 0.567 109.357 108.800 -0.017 0.000 2.421 114 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.216 114 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.216 114 G C 1.796 176.696 174.900 0.000 0.000 1.171 114 G CA 0.360 45.459 45.100 -0.002 0.000 0.775 114 G HN 0.257 nan 8.290 nan 0.000 0.543 115 L N -0.318 120.897 121.223 -0.013 0.000 2.083 115 L HA -0.020 4.317 4.340 -0.004 0.000 0.209 115 L C 2.667 179.497 176.870 -0.067 0.000 1.083 115 L CA 0.487 55.328 54.840 0.001 0.000 0.752 115 L CB -0.331 41.755 42.059 0.044 0.000 0.899 115 L HN 0.256 nan 8.230 nan 0.000 0.433 116 L N -0.677 120.397 121.223 -0.248 0.000 1.994 116 L HA -0.170 4.167 4.340 -0.004 0.000 0.208 116 L C 2.419 179.261 176.870 -0.048 0.000 1.071 116 L CA 2.205 56.829 54.840 -0.360 0.000 0.745 116 L CB -0.961 40.551 42.059 -0.911 0.000 0.892 116 L HN 0.146 nan 8.230 nan 0.000 0.431 117 T N -0.320 114.214 114.554 -0.032 0.000 2.746 117 T HA -0.093 4.254 4.350 -0.004 0.000 0.267 117 T C 1.778 176.546 174.700 0.115 0.000 1.039 117 T CA 1.207 63.349 62.100 0.070 0.000 1.142 117 T CB -1.122 67.764 68.868 0.029 0.000 0.866 117 T HN 0.582 nan 8.240 nan 0.000 0.444 118 G N 1.388 110.248 108.800 0.100 0.000 2.469 118 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.219 118 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.219 118 G C 1.839 176.722 174.900 -0.029 0.000 1.150 118 G CA 1.025 46.244 45.100 0.199 0.000 0.763 118 G HN 0.603 nan 8.290 nan 0.000 0.561 119 A N 0.283 123.027 122.820 -0.127 0.000 1.902 119 A HA 0.113 4.431 4.320 -0.004 0.000 0.217 119 A C 2.177 179.503 177.584 -0.430 0.000 1.181 119 A CA 1.485 53.324 52.037 -0.330 0.000 0.623 119 A CB -0.512 18.259 19.000 -0.382 0.000 0.818 119 A HN 0.311 nan 8.150 nan 0.000 0.443 120 F N -0.356 119.511 119.950 -0.138 0.000 2.206 120 F HA -0.107 4.416 4.527 -0.007 0.000 0.298 120 F C 2.599 178.334 175.800 -0.108 0.000 1.090 120 F CA 1.585 59.515 58.000 -0.116 0.000 1.323 120 F CB -0.464 38.481 39.000 -0.091 0.000 1.028 120 F HN 0.324 nan 8.300 nan 0.000 0.492 121 Q N 0.320 120.159 119.800 0.065 0.000 2.020 121 Q HA -0.234 4.103 4.340 -0.004 0.000 0.202 121 Q C 2.256 178.177 176.000 -0.132 0.000 0.982 121 Q CA 1.675 57.509 55.803 0.052 0.000 0.838 121 Q CB -0.390 28.479 28.738 0.219 0.000 0.899 121 Q HN 0.385 nan 8.270 nan 0.000 0.423 122 L N 0.531 121.449 121.223 -0.508 0.000 2.013 122 L HA -0.200 4.137 4.340 -0.004 0.000 0.212 122 L C 2.151 178.802 176.870 -0.364 0.000 1.073 122 L CA 1.610 55.973 54.840 -0.794 0.000 0.753 122 L CB -0.906 40.443 42.059 -1.183 0.000 0.890 122 L HN 0.365 nan 8.230 nan 0.000 0.432 123 L N -0.497 120.561 121.223 -0.273 0.000 2.079 123 L HA -0.181 4.157 4.340 -0.004 0.000 0.210 123 L C 2.801 179.631 176.870 -0.067 0.000 1.081 123 L CA 2.087 56.837 54.840 -0.149 0.000 0.752 123 L CB -0.960 41.010 42.059 -0.147 0.000 0.896 123 L HN 0.665 nan 8.230 nan 0.000 0.433 124 S N -1.830 113.847 115.700 -0.040 0.000 2.428 124 S HA -0.065 4.402 4.470 -0.004 0.000 0.230 124 S C 1.641 176.239 174.600 -0.004 0.000 1.014 124 S CA 0.756 58.959 58.200 0.004 0.000 0.957 124 S CB -0.441 62.782 63.200 0.037 0.000 0.784 124 S HN 0.450 nan 8.310 nan 0.000 0.499 125 L N 2.413 123.616 121.223 -0.034 0.000 2.700 125 L HA 0.311 4.648 4.340 -0.004 0.000 0.234 125 L C 1.081 177.941 176.870 -0.018 0.000 1.156 125 L CA -0.252 54.582 54.840 -0.010 0.000 0.946 125 L CB 0.016 42.073 42.059 -0.003 0.000 1.216 125 L HN 0.380 nan 8.230 nan 0.000 0.493 126 S N -1.136 114.539 115.700 -0.041 0.000 2.641 126 S HA 0.123 4.591 4.470 -0.004 0.000 0.261 126 S C 0.522 175.119 174.600 -0.005 0.000 1.257 126 S CA -0.519 57.660 58.200 -0.034 0.000 0.983 126 S CB 0.756 63.924 63.200 -0.054 0.000 0.990 126 S HN 0.257 nan 8.310 nan 0.000 0.572 127 Q N 0.280 120.080 119.800 0.001 0.000 2.296 127 Q HA 0.347 4.684 4.340 -0.004 0.000 0.273 127 Q C -0.752 175.247 176.000 -0.001 0.000 0.900 127 Q CA -0.144 55.664 55.803 0.008 0.000 0.993 127 Q CB -0.334 28.415 28.738 0.019 0.000 1.132 127 Q HN 0.513 nan 8.270 nan 0.000 0.439 128 L N -0.230 120.990 121.223 -0.006 0.000 2.399 128 L HA 0.407 4.744 4.340 -0.004 0.000 0.266 128 L C 0.984 177.852 176.870 -0.004 0.000 1.114 128 L CA -0.683 54.151 54.840 -0.010 0.000 0.804 128 L CB 0.756 42.809 42.059 -0.011 0.000 1.146 128 L HN 0.146 nan 8.230 nan 0.000 0.451 129 G N 0.764 109.560 108.800 -0.006 0.000 2.606 129 G HA2 0.302 4.259 3.960 -0.004 0.000 0.252 129 G HA3 0.302 4.259 3.960 -0.004 0.000 0.252 129 G C 0.901 175.801 174.900 -0.000 0.000 1.206 129 G CA -0.586 44.513 45.100 -0.003 0.000 0.861 129 G HN 0.660 nan 8.290 nan 0.000 0.561 130 L N 0.657 121.882 121.223 0.003 0.000 2.043 130 L HA -0.164 4.174 4.340 -0.004 0.000 0.212 130 L C 3.090 179.963 176.870 0.006 0.000 1.075 130 L CA 1.746 56.590 54.840 0.006 0.000 0.752 130 L CB -0.440 41.622 42.059 0.006 0.000 0.891 130 L HN 0.579 nan 8.230 nan 0.000 0.432 131 S N -0.552 115.149 115.700 0.001 0.000 2.383 131 S HA -0.160 4.307 4.470 -0.004 0.000 0.227 131 S C 1.847 176.447 174.600 -0.000 0.000 1.026 131 S CA 1.325 59.525 58.200 -0.001 0.000 0.981 131 S CB -0.034 63.162 63.200 -0.007 0.000 0.818 131 S HN 0.456 nan 8.310 nan 0.000 0.472 132 E N 0.504 120.701 120.200 -0.005 0.000 2.216 132 E HA -0.020 4.327 4.350 -0.004 0.000 0.192 132 E C 2.035 178.640 176.600 0.009 0.000 0.988 132 E CA 0.574 56.969 56.400 -0.008 0.000 0.834 132 E CB -0.012 29.674 29.700 -0.022 0.000 0.772 132 E HN 0.424 nan 8.360 nan 0.000 0.479 133 K N 0.823 121.230 120.400 0.012 0.000 2.057 133 K HA -0.123 4.194 4.320 -0.004 0.000 0.206 133 K C 1.978 178.603 176.600 0.040 0.000 1.050 133 K CA 1.019 57.319 56.287 0.022 0.000 0.935 133 K CB 0.069 32.578 32.500 0.016 0.000 0.715 133 K HN -0.042 nan 8.250 nan 0.000 0.439 134 V N 1.544 121.478 119.914 0.033 0.000 2.358 134 V HA -0.229 3.889 4.120 -0.004 0.000 0.246 134 V C 2.269 178.394 176.094 0.051 0.000 1.047 134 V CA 1.462 63.786 62.300 0.040 0.000 1.035 134 V CB -0.399 31.439 31.823 0.025 0.000 0.658 134 V HN 0.365 nan 8.190 nan 0.000 0.452 135 L N -0.332 120.916 121.223 0.042 0.000 2.012 135 L HA -0.158 4.179 4.340 -0.004 0.000 0.210 135 L C 2.153 179.080 176.870 0.094 0.000 1.073 135 L CA 2.009 56.878 54.840 0.049 0.000 0.748 135 L CB -0.504 41.567 42.059 0.021 0.000 0.891 135 L HN 0.203 nan 8.230 nan 0.000 0.431 136 L N -1.799 119.489 121.223 0.107 0.000 2.156 136 L HA -0.154 4.183 4.340 -0.004 0.000 0.208 136 L C 2.539 179.553 176.870 0.240 0.000 1.095 136 L CA 1.099 56.068 54.840 0.214 0.000 0.770 136 L CB -0.386 41.777 42.059 0.173 0.000 0.914 136 L HN 0.332 nan 8.230 nan 0.000 0.439 137 M N -0.643 119.051 119.600 0.156 0.000 2.117 137 M HA -0.259 4.219 4.480 -0.004 0.000 0.262 137 M C 2.343 178.766 176.300 0.205 0.000 1.065 137 M CA 1.880 57.297 55.300 0.194 0.000 1.114 137 M CB -0.279 32.431 32.600 0.184 0.000 1.361 137 M HN 0.255 nan 8.290 nan 0.000 0.408 138 Q N -0.349 119.533 119.800 0.137 0.000 2.061 138 Q HA -0.221 4.117 4.340 -0.004 0.000 0.204 138 Q C 2.173 178.252 176.000 0.132 0.000 0.984 138 Q CA 1.270 57.136 55.803 0.106 0.000 0.846 138 Q CB -0.159 28.624 28.738 0.075 0.000 0.902 138 Q HN 0.488 nan 8.270 nan 0.000 0.421 139 Q N 0.165 120.077 119.800 0.188 0.000 2.119 139 Q HA -0.120 4.218 4.340 -0.004 0.000 0.201 139 Q C 2.152 178.268 176.000 0.193 0.000 0.972 139 Q CA 0.839 56.801 55.803 0.265 0.000 0.847 139 Q CB -0.263 28.707 28.738 0.387 0.000 0.903 139 Q HN 0.281 nan 8.270 nan 0.000 0.433 140 L N 0.598 121.800 121.223 -0.034 0.000 2.056 140 L HA -0.034 4.304 4.340 -0.004 0.000 0.207 140 L C 2.090 178.930 176.870 -0.050 0.000 1.078 140 L CA 1.886 56.393 54.840 -0.554 0.000 0.749 140 L CB -0.769 40.820 42.059 -0.784 0.000 0.901 140 L HN 0.110 nan 8.230 nan 0.000 0.433 141 A N -0.637 122.315 122.820 0.220 0.000 1.898 141 A HA -0.235 4.082 4.320 -0.004 0.000 0.216 141 A C 2.431 180.070 177.584 0.092 0.000 1.181 141 A CA 1.778 53.941 52.037 0.210 0.000 0.620 141 A CB -0.586 18.441 19.000 0.045 0.000 0.819 141 A HN 0.480 nan 8.150 nan 0.000 0.442 142 K N -0.162 120.284 120.400 0.078 0.000 2.032 142 K HA -0.134 4.184 4.320 -0.004 0.000 0.209 142 K C 2.121 178.763 176.600 0.070 0.000 1.048 142 K CA 1.417 57.745 56.287 0.068 0.000 0.927 142 K CB -0.343 32.204 32.500 0.078 0.000 0.712 142 K HN 0.351 nan 8.250 nan 0.000 0.441 143 A N 0.750 123.610 122.820 0.067 0.000 1.873 143 A HA -0.011 4.306 4.320 -0.004 0.000 0.215 143 A C 2.247 179.863 177.584 0.054 0.000 1.186 143 A CA 1.721 53.797 52.037 0.065 0.000 0.616 143 A CB -0.618 18.425 19.000 0.072 0.000 0.823 143 A HN 0.486 nan 8.150 nan 0.000 0.442 144 A N -0.837 122.011 122.820 0.047 0.000 2.072 144 A HA 0.449 4.767 4.320 -0.004 0.000 0.216 144 A C 1.602 179.264 177.584 0.130 0.000 1.156 144 A CA 1.174 53.270 52.037 0.099 0.000 0.701 144 A CB -0.702 18.376 19.000 0.131 0.000 0.816 144 A HN 0.667 nan 8.150 nan 0.000 0.458 145 G N -1.050 107.811 108.800 0.101 0.000 2.695 145 G HA2 0.272 4.230 3.960 -0.004 0.000 0.213 145 G HA3 0.272 4.230 3.960 -0.004 0.000 0.213 145 G C 0.500 175.438 174.900 0.064 0.000 1.406 145 G CA 0.020 45.169 45.100 0.081 0.000 1.049 145 G HN 0.182 nan 8.290 nan 0.000 0.573 146 N N -0.116 118.610 118.700 0.043 0.000 2.258 146 N HA -0.114 4.624 4.740 -0.004 0.000 0.187 146 N C 2.034 177.565 175.510 0.035 0.000 1.012 146 N CA 0.935 54.006 53.050 0.035 0.000 0.870 146 N CB -0.058 38.442 38.487 0.020 0.000 0.977 146 N HN 0.518 nan 8.380 nan 0.000 0.434 147 Q N -0.744 119.078 119.800 0.037 0.000 2.403 147 Q HA 0.170 4.508 4.340 -0.004 0.000 0.203 147 Q C 1.062 177.091 176.000 0.049 0.000 0.932 147 Q CA 0.331 56.157 55.803 0.038 0.000 0.945 147 Q CB 0.575 29.335 28.738 0.037 0.000 1.045 147 Q HN 0.338 nan 8.270 nan 0.000 0.511 148 G N -0.296 108.538 108.800 0.057 0.000 3.420 148 G HA2 0.047 4.004 3.960 -0.004 0.000 0.183 148 G HA3 0.047 4.004 3.960 -0.004 0.000 0.183 148 G C 0.510 175.451 174.900 0.069 0.000 1.315 148 G CA -0.209 44.931 45.100 0.066 0.000 0.958 148 G HN 0.071 nan 8.290 nan 0.000 0.745 149 M N 0.518 120.163 119.600 0.076 0.000 2.106 149 M HA -0.115 4.362 4.480 -0.004 0.000 0.259 149 M C 2.419 178.762 176.300 0.071 0.000 1.068 149 M CA 1.816 57.161 55.300 0.075 0.000 1.100 149 M CB -0.248 32.397 32.600 0.074 0.000 1.351 149 M HN 0.147 nan 8.290 nan 0.000 0.404 150 V N -0.539 119.425 119.914 0.083 0.000 2.358 150 V HA -0.225 3.892 4.120 -0.004 0.000 0.246 150 V C 2.321 178.452 176.094 0.061 0.000 1.047 150 V CA 2.022 64.372 62.300 0.083 0.000 1.035 150 V CB -0.780 31.106 31.823 0.105 0.000 0.658 150 V HN 0.498 nan 8.190 nan 0.000 0.452 151 S N 0.519 116.250 115.700 0.053 0.000 2.368 151 S HA -0.091 4.377 4.470 -0.004 0.000 0.224 151 S C 2.111 176.733 174.600 0.036 0.000 1.029 151 S CA 1.302 59.526 58.200 0.039 0.000 0.988 151 S CB -0.623 62.598 63.200 0.036 0.000 0.838 151 S HN 0.690 nan 8.310 nan 0.000 0.462 152 G N 1.032 109.860 108.800 0.046 0.000 2.446 152 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.217 152 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.217 152 G C 1.315 176.241 174.900 0.043 0.000 1.168 152 G CA 0.788 45.916 45.100 0.047 0.000 0.771 152 G HN 0.483 nan 8.290 nan 0.000 0.551 153 Q N -1.013 118.816 119.800 0.048 0.000 2.084 153 Q HA -0.068 4.269 4.340 -0.004 0.000 0.202 153 Q C 2.465 178.484 176.000 0.032 0.000 0.978 153 Q CA 1.554 57.382 55.803 0.043 0.000 0.844 153 Q CB -0.219 28.544 28.738 0.042 0.000 0.898 153 Q HN 0.471 nan 8.270 nan 0.000 0.426 154 M N 0.030 119.647 119.600 0.029 0.000 2.117 154 M HA -0.065 4.412 4.480 -0.004 0.000 0.262 154 M C 1.914 178.220 176.300 0.009 0.000 1.065 154 M CA 1.945 57.257 55.300 0.020 0.000 1.114 154 M CB -0.632 31.981 32.600 0.021 0.000 1.361 154 M HN 0.226 nan 8.290 nan 0.000 0.408 155 G N -1.029 107.774 108.800 0.005 0.000 2.422 155 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.218 155 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.218 155 G C 1.248 176.134 174.900 -0.024 0.000 1.146 155 G CA 1.259 46.352 45.100 -0.012 0.000 0.769 155 G HN 0.519 nan 8.290 nan 0.000 0.547 156 D N 0.428 120.819 120.400 -0.014 0.000 2.117 156 D HA -0.056 4.581 4.640 -0.004 0.000 0.197 156 D C 2.503 178.802 176.300 -0.001 0.000 0.987 156 D CA 0.603 54.595 54.000 -0.013 0.000 0.829 156 D CB -0.180 40.635 40.800 0.024 0.000 0.961 156 D HN 0.366 nan 8.370 nan 0.000 0.460 157 I N 0.471 121.044 120.570 0.006 0.000 2.252 157 I HA -0.193 3.974 4.170 -0.004 0.000 0.245 157 I C 2.279 178.395 176.117 -0.001 0.000 1.102 157 I CA 1.008 62.312 61.300 0.006 0.000 1.385 157 I CB -0.261 37.745 38.000 0.009 0.000 1.064 157 I HN 0.067 nan 8.210 nan 0.000 0.414 158 E N 0.743 120.940 120.200 -0.005 0.000 2.118 158 E HA -0.198 4.149 4.350 -0.004 0.000 0.195 158 E C 2.201 178.793 176.600 -0.014 0.000 0.992 158 E CA 1.221 57.615 56.400 -0.009 0.000 0.804 158 E CB -0.385 29.309 29.700 -0.010 0.000 0.741 158 E HN 0.599 nan 8.360 nan 0.000 0.458 159 G N 0.808 109.596 108.800 -0.021 0.000 2.653 159 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.212 159 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.212 159 G C 1.030 175.919 174.900 -0.018 0.000 1.138 159 G CA 0.226 45.309 45.100 -0.028 0.000 0.782 159 G HN 0.245 nan 8.290 nan 0.000 0.535 160 E N 0.144 120.339 120.200 -0.009 0.000 2.285 160 E HA -0.043 4.304 4.350 -0.004 0.000 0.194 160 E C 2.255 178.853 176.600 -0.004 0.000 0.997 160 E CA 0.747 57.145 56.400 -0.003 0.000 0.845 160 E CB 0.159 29.860 29.700 0.003 0.000 0.782 160 E HN 0.518 nan 8.360 nan 0.000 0.491 161 K N 0.157 120.553 120.400 -0.007 0.000 2.266 161 K HA 0.137 4.455 4.320 -0.004 0.000 0.209 161 K C 0.992 177.586 176.600 -0.009 0.000 1.065 161 K CA 0.171 56.454 56.287 -0.006 0.000 0.946 161 K CB -0.159 32.338 32.500 -0.005 0.000 1.069 161 K HN -0.123 nan 8.250 nan 0.000 0.472 162 V N 3.540 123.446 119.914 -0.012 0.000 2.811 162 V HA 0.044 4.161 4.120 -0.004 0.000 0.302 162 V C 0.154 176.236 176.094 -0.020 0.000 1.063 162 V CA -0.410 61.880 62.300 -0.015 0.000 1.088 162 V CB 1.210 33.023 31.823 -0.016 0.000 0.982 162 V HN 0.268 nan 8.190 nan 0.000 0.485 163 S N 5.491 121.178 115.700 -0.021 0.000 2.474 163 S HA 0.482 4.949 4.470 -0.004 0.000 0.276 163 S C -0.248 174.331 174.600 -0.035 0.000 1.227 163 S CA -0.520 57.664 58.200 -0.026 0.000 1.050 163 S CB 0.180 63.367 63.200 -0.022 0.000 0.939 163 S HN 0.474 nan 8.310 nan 0.000 0.490 164 L N 3.455 124.649 121.223 -0.049 0.000 2.371 164 L HA 0.312 4.649 4.340 -0.004 0.000 0.272 164 L C 1.395 178.224 176.870 -0.067 0.000 1.124 164 L CA -0.630 54.172 54.840 -0.063 0.000 0.816 164 L CB 0.802 42.808 42.059 -0.089 0.000 1.129 164 L HN 0.704 nan 8.230 nan 0.000 0.448 165 T N -0.635 113.883 114.554 -0.060 0.000 2.754 165 T HA 0.125 4.472 4.350 -0.004 0.000 0.286 165 T C 1.015 175.664 174.700 -0.085 0.000 0.997 165 T CA -0.601 61.465 62.100 -0.057 0.000 0.982 165 T CB 0.924 69.771 68.868 -0.035 0.000 1.027 165 T HN 0.534 nan 8.240 nan 0.000 0.529 166 L N 0.433 121.610 121.223 -0.076 0.000 2.012 166 L HA -0.042 4.295 4.340 -0.004 0.000 0.210 166 L C 2.644 179.477 176.870 -0.062 0.000 1.073 166 L CA 1.963 56.745 54.840 -0.096 0.000 0.748 166 L CB -0.844 41.192 42.059 -0.037 0.000 0.891 166 L HN 0.806 nan 8.230 nan 0.000 0.431 167 E N -0.028 120.160 120.200 -0.020 0.000 2.085 167 E HA -0.232 4.115 4.350 -0.004 0.000 0.194 167 E C 2.152 178.745 176.600 -0.012 0.000 0.994 167 E CA 1.787 58.191 56.400 0.006 0.000 0.801 167 E CB -0.118 29.589 29.700 0.013 0.000 0.743 167 E HN 0.619 nan 8.360 nan 0.000 0.453 168 E N -0.231 119.944 120.200 -0.040 0.000 2.072 168 E HA -0.142 4.205 4.350 -0.004 0.000 0.190 168 E C 2.008 178.547 176.600 -0.101 0.000 0.982 168 E CA 0.574 56.941 56.400 -0.054 0.000 0.803 168 E CB -0.069 29.599 29.700 -0.053 0.000 0.755 168 E HN 0.107 nan 8.360 nan 0.000 0.453 169 L N 1.072 122.205 121.223 -0.150 0.000 2.017 169 L HA -0.154 4.184 4.340 -0.004 0.000 0.208 169 L C 2.229 178.956 176.870 -0.238 0.000 1.073 169 L CA 2.040 56.722 54.840 -0.262 0.000 0.745 169 L CB -0.561 41.311 42.059 -0.312 0.000 0.894 169 L HN 0.049 nan 8.230 nan 0.000 0.432 170 A N -0.505 122.280 122.820 -0.059 0.000 1.908 170 A HA -0.152 4.165 4.320 -0.004 0.000 0.218 170 A C 2.429 180.070 177.584 0.094 0.000 1.181 170 A CA 1.935 54.047 52.037 0.125 0.000 0.627 170 A CB -1.197 17.899 19.000 0.161 0.000 0.818 170 A HN 0.595 nan 8.150 nan 0.000 0.445 171 A N -0.788 122.050 122.820 0.029 0.000 1.969 171 A HA 0.090 4.408 4.320 -0.004 0.000 0.218 171 A C 2.208 179.798 177.584 0.010 0.000 1.169 171 A CA 1.546 53.603 52.037 0.034 0.000 0.635 171 A CB -0.747 18.263 19.000 0.017 0.000 0.810 171 A HN 0.344 nan 8.150 nan 0.000 0.445 172 V N -0.222 119.649 119.914 -0.071 0.000 2.261 172 V HA -0.247 3.871 4.120 -0.004 0.000 0.246 172 V C 2.470 178.555 176.094 -0.014 0.000 1.047 172 V CA 2.154 64.396 62.300 -0.097 0.000 1.015 172 V CB -0.995 30.695 31.823 -0.222 0.000 0.642 172 V HN 0.647 nan 8.190 nan 0.000 0.446 173 H N 0.174 119.291 119.070 0.078 0.000 2.387 173 H HA -0.102 4.449 4.556 -0.008 0.000 0.299 173 H C 2.375 177.757 175.328 0.090 0.000 1.090 173 H CA 1.521 57.629 56.048 0.100 0.000 1.332 173 H CB -0.216 29.631 29.762 0.142 0.000 1.386 173 H HN 0.568 nan 8.280 nan 0.000 0.516 174 E N 0.460 120.783 120.200 0.205 0.000 2.118 174 E HA -0.154 4.194 4.350 -0.004 0.000 0.195 174 E C 2.045 178.721 176.600 0.127 0.000 0.992 174 E CA 0.899 57.392 56.400 0.155 0.000 0.804 174 E CB 0.264 30.056 29.700 0.154 0.000 0.741 174 E HN 0.264 nan 8.360 nan 0.000 0.458 175 K N 0.687 121.152 120.400 0.108 0.000 2.044 175 K HA -0.053 4.264 4.320 -0.004 0.000 0.204 175 K C 2.016 178.675 176.600 0.099 0.000 1.045 175 K CA 0.718 57.059 56.287 0.090 0.000 0.951 175 K CB -0.347 32.193 32.500 0.067 0.000 0.738 175 K HN -0.023 nan 8.250 nan 0.000 0.443 176 K N 0.434 120.902 120.400 0.115 0.000 2.097 176 K HA -0.098 4.220 4.320 -0.004 0.000 0.206 176 K C 1.178 177.856 176.600 0.130 0.000 1.049 176 K CA 1.698 58.059 56.287 0.123 0.000 0.933 176 K CB 0.230 32.823 32.500 0.154 0.000 0.717 176 K HN 0.066 nan 8.250 nan 0.000 0.442 177 T N -1.975 112.666 114.554 0.145 0.000 3.125 177 T HA 0.113 4.461 4.350 -0.004 0.000 0.252 177 T C 1.520 176.264 174.700 0.073 0.000 0.981 177 T CA 0.319 62.488 62.100 0.114 0.000 1.069 177 T CB 0.342 69.296 68.868 0.144 0.000 1.091 177 T HN 0.347 nan 8.240 nan 0.000 0.460 178 G N 1.330 110.186 108.800 0.093 0.000 2.443 178 G HA2 0.069 4.026 3.960 -0.004 0.000 0.219 178 G HA3 0.069 4.026 3.960 -0.004 0.000 0.219 178 G C 1.711 176.661 174.900 0.084 0.000 1.131 178 G CA 1.001 46.146 45.100 0.076 0.000 0.775 178 G HN 0.540 nan 8.290 nan 0.000 0.547 179 A N 0.826 123.702 122.820 0.093 0.000 1.877 179 A HA 0.073 4.390 4.320 -0.004 0.000 0.216 179 A C 2.379 180.035 177.584 0.119 0.000 1.186 179 A CA 1.173 53.271 52.037 0.102 0.000 0.620 179 A CB -0.420 18.636 19.000 0.093 0.000 0.822 179 A HN 0.339 nan 8.150 nan 0.000 0.443 180 L N -0.694 120.586 121.223 0.096 0.000 2.141 180 L HA -0.128 4.209 4.340 -0.004 0.000 0.209 180 L C 2.416 179.356 176.870 0.116 0.000 1.094 180 L CA 0.955 55.861 54.840 0.109 0.000 0.763 180 L CB -0.503 41.592 42.059 0.059 0.000 0.908 180 L HN 0.393 nan 8.230 nan 0.000 0.437 181 I N -0.239 120.360 120.570 0.049 0.000 2.252 181 I HA -0.250 3.918 4.170 -0.004 0.000 0.245 181 I C 2.371 178.515 176.117 0.045 0.000 1.102 181 I CA 1.190 62.495 61.300 0.008 0.000 1.385 181 I CB -0.189 37.799 38.000 -0.020 0.000 1.064 181 I HN 0.263 nan 8.210 nan 0.000 0.414 182 E N 0.500 120.749 120.200 0.082 0.000 2.077 182 E HA -0.258 4.089 4.350 -0.004 0.000 0.193 182 E C 2.061 178.709 176.600 0.081 0.000 0.989 182 E CA 1.406 57.857 56.400 0.085 0.000 0.800 182 E CB -0.205 29.552 29.700 0.096 0.000 0.746 182 E HN 0.425 nan 8.360 nan 0.000 0.452 183 F N 1.640 121.594 119.950 0.007 0.000 2.126 183 F HA -0.221 4.305 4.527 -0.003 0.000 0.299 183 F C 2.188 177.979 175.800 -0.015 0.000 1.096 183 F CA 1.420 59.419 58.000 -0.002 0.000 1.255 183 F CB -0.349 38.649 39.000 -0.004 0.000 0.997 183 F HN -0.045 nan 8.300 nan 0.000 0.479 184 A N 0.914 123.724 122.820 -0.017 0.000 1.892 184 A HA -0.200 4.118 4.320 -0.004 0.000 0.218 184 A C 2.256 179.729 177.584 -0.185 0.000 1.188 184 A CA 1.936 53.904 52.037 -0.115 0.000 0.631 184 A CB -1.156 17.823 19.000 -0.034 0.000 0.822 184 A HN 0.453 nan 8.150 nan 0.000 0.447 185 L N -0.640 120.522 121.223 -0.103 0.000 2.109 185 L HA -0.086 4.252 4.340 -0.004 0.000 0.207 185 L C 2.520 179.324 176.870 -0.109 0.000 1.086 185 L CA 1.505 56.312 54.840 -0.055 0.000 0.760 185 L CB -1.079 41.010 42.059 0.051 0.000 0.910 185 L HN 0.429 nan 8.230 nan 0.000 0.437 186 I N -0.142 120.325 120.570 -0.171 0.000 2.179 186 I HA -0.265 3.902 4.170 -0.004 0.000 0.242 186 I C 2.727 178.664 176.117 -0.301 0.000 1.088 186 I CA 1.188 62.369 61.300 -0.198 0.000 1.357 186 I CB -0.392 37.513 38.000 -0.158 0.000 1.051 186 I HN 0.155 nan 8.210 nan 0.000 0.409 187 A N 0.966 123.462 122.820 -0.540 0.000 1.902 187 A HA -0.133 4.185 4.320 -0.004 0.000 0.217 187 A C 2.441 179.854 177.584 -0.286 0.000 1.181 187 A CA 1.907 53.619 52.037 -0.542 0.000 0.623 187 A CB -1.471 17.014 19.000 -0.858 0.000 0.818 187 A HN 0.468 nan 8.150 nan 0.000 0.443 188 G N -0.495 108.174 108.800 -0.219 0.000 2.446 188 G HA2 -0.033 3.925 3.960 -0.004 0.000 0.217 188 G HA3 -0.033 3.925 3.960 -0.004 0.000 0.217 188 G C 1.561 176.409 174.900 -0.087 0.000 1.168 188 G CA 1.333 46.371 45.100 -0.103 0.000 0.771 188 G HN 0.729 nan 8.290 nan 0.000 0.551 189 G N 0.211 108.940 108.800 -0.118 0.000 2.418 189 G HA2 -0.137 3.820 3.960 -0.004 0.000 0.217 189 G HA3 -0.137 3.820 3.960 -0.004 0.000 0.217 189 G C 1.788 176.547 174.900 -0.236 0.000 1.158 189 G CA 1.240 46.208 45.100 -0.220 0.000 0.771 189 G HN 0.339 nan 8.290 nan 0.000 0.545 190 V N 0.854 120.658 119.914 -0.183 0.000 2.307 190 V HA -0.091 4.027 4.120 -0.004 0.000 0.245 190 V C 2.898 178.910 176.094 -0.137 0.000 1.045 190 V CA 1.376 63.585 62.300 -0.151 0.000 1.024 190 V CB -0.393 31.352 31.823 -0.130 0.000 0.651 190 V HN 0.336 nan 8.190 nan 0.000 0.449 191 L N 0.172 121.315 121.223 -0.134 0.000 2.131 191 L HA -0.088 4.250 4.340 -0.004 0.000 0.210 191 L C 2.251 179.059 176.870 -0.103 0.000 1.092 191 L CA 1.380 56.153 54.840 -0.111 0.000 0.759 191 L CB -0.524 41.467 42.059 -0.113 0.000 0.903 191 L HN 0.359 nan 8.230 nan 0.000 0.435 192 A N -0.722 122.021 122.820 -0.129 0.000 2.302 192 A HA 0.053 4.371 4.320 -0.004 0.000 0.219 192 A C 0.668 178.131 177.584 -0.201 0.000 1.243 192 A CA 0.067 52.022 52.037 -0.137 0.000 0.856 192 A CB -0.629 18.288 19.000 -0.138 0.000 0.893 192 A HN 0.606 nan 8.150 nan 0.000 0.491 193 N N -0.534 118.063 118.700 -0.172 0.000 2.725 193 N HA -0.162 4.576 4.740 -0.004 0.000 0.249 193 N C -0.014 175.381 175.510 -0.193 0.000 1.103 193 N CA 0.923 53.883 53.050 -0.150 0.000 0.707 193 N CB -0.748 37.679 38.487 -0.100 0.000 1.043 193 N HN 0.590 nan 8.380 nan 0.000 0.553 194 Q N -0.109 119.519 119.800 -0.286 0.000 2.414 194 Q HA 0.352 4.689 4.340 -0.004 0.000 0.206 194 Q C 1.145 177.019 176.000 -0.209 0.000 1.058 194 Q CA 0.339 55.943 55.803 -0.333 0.000 1.025 194 Q CB 0.458 28.860 28.738 -0.560 0.000 1.196 194 Q HN 0.447 nan 8.270 nan 0.000 0.586 195 T N -2.890 111.554 114.554 -0.183 0.000 2.923 195 T HA 0.315 4.662 4.350 -0.004 0.000 0.281 195 T C 0.714 175.350 174.700 -0.106 0.000 0.995 195 T CA -0.687 61.342 62.100 -0.119 0.000 0.985 195 T CB 0.779 69.593 68.868 -0.090 0.000 1.114 195 T HN 0.268 nan 8.240 nan 0.000 0.548 196 E N 0.090 120.245 120.200 -0.075 0.000 2.208 196 E HA 0.008 4.355 4.350 -0.004 0.000 0.193 196 E C 1.967 178.535 176.600 -0.054 0.000 0.988 196 E CA 0.941 57.304 56.400 -0.061 0.000 0.828 196 E CB -0.251 29.422 29.700 -0.044 0.000 0.763 196 E HN 0.773 nan 8.360 nan 0.000 0.478 197 E N -0.636 119.532 120.200 -0.052 0.000 2.072 197 E HA -0.104 4.243 4.350 -0.004 0.000 0.191 197 E C 1.985 178.554 176.600 -0.052 0.000 0.985 197 E CA 0.961 57.334 56.400 -0.044 0.000 0.801 197 E CB -0.030 29.648 29.700 -0.038 0.000 0.750 197 E HN 0.050 nan 8.360 nan 0.000 0.452 198 V N 0.910 120.779 119.914 -0.075 0.000 2.307 198 V HA -0.236 3.881 4.120 -0.004 0.000 0.245 198 V C 2.177 178.224 176.094 -0.078 0.000 1.045 198 V CA 1.533 63.780 62.300 -0.088 0.000 1.024 198 V CB -0.448 31.290 31.823 -0.142 0.000 0.651 198 V HN 0.254 nan 8.190 nan 0.000 0.449 199 I N 1.071 121.583 120.570 -0.097 0.000 2.194 199 I HA -0.227 3.941 4.170 -0.004 0.000 0.246 199 I C 2.584 178.678 176.117 -0.039 0.000 1.093 199 I CA 1.892 63.145 61.300 -0.077 0.000 1.355 199 I CB -0.915 37.032 38.000 -0.089 0.000 1.046 199 I HN 0.421 nan 8.210 nan 0.000 0.413 200 G N 0.715 109.494 108.800 -0.034 0.000 2.422 200 G HA2 -0.164 3.794 3.960 -0.004 0.000 0.218 200 G HA3 -0.164 3.794 3.960 -0.004 0.000 0.218 200 G C 1.702 176.602 174.900 -0.000 0.000 1.146 200 G CA 0.425 45.514 45.100 -0.018 0.000 0.769 200 G HN 0.266 nan 8.290 nan 0.000 0.547 201 L N -0.154 121.066 121.223 -0.005 0.000 2.027 201 L HA 0.007 4.345 4.340 -0.004 0.000 0.206 201 L C 2.913 179.815 176.870 0.054 0.000 1.074 201 L CA 0.570 55.419 54.840 0.014 0.000 0.745 201 L CB -0.452 41.591 42.059 -0.028 0.000 0.898 201 L HN 0.183 nan 8.230 nan 0.000 0.433 202 L N -0.680 120.564 121.223 0.036 0.000 2.042 202 L HA -0.229 4.108 4.340 -0.004 0.000 0.210 202 L C 2.629 179.580 176.870 0.135 0.000 1.076 202 L CA 1.588 56.477 54.840 0.082 0.000 0.749 202 L CB -1.020 41.070 42.059 0.051 0.000 0.893 202 L HN 0.296 nan 8.230 nan 0.000 0.432 203 T N -1.065 113.533 114.554 0.073 0.000 2.720 203 T HA -0.251 4.097 4.350 -0.004 0.000 0.268 203 T C 1.893 176.642 174.700 0.082 0.000 1.037 203 T CA 1.340 63.479 62.100 0.065 0.000 1.144 203 T CB -0.202 68.679 68.868 0.022 0.000 0.864 203 T HN 0.387 nan 8.240 nan 0.000 0.444 204 Q N -0.180 119.666 119.800 0.077 0.000 2.030 204 Q HA -0.105 4.232 4.340 -0.004 0.000 0.204 204 Q C 2.057 178.150 176.000 0.154 0.000 0.986 204 Q CA 1.621 57.467 55.803 0.071 0.000 0.843 204 Q CB -0.397 28.404 28.738 0.105 0.000 0.904 204 Q HN 0.545 nan 8.270 nan 0.000 0.420 205 F N 1.063 121.075 119.950 0.103 0.000 2.091 205 F HA -0.286 4.239 4.527 -0.004 0.000 0.299 205 F C 2.121 178.004 175.800 0.139 0.000 1.103 205 F CA 1.625 59.711 58.000 0.143 0.000 1.228 205 F CB -0.398 38.658 39.000 0.093 0.000 0.984 205 F HN 0.029 nan 8.300 nan 0.000 0.477 206 A N -0.832 122.095 122.820 0.179 0.000 1.933 206 A HA -0.268 4.049 4.320 -0.004 0.000 0.218 206 A C 2.017 179.605 177.584 0.006 0.000 1.175 206 A CA 1.896 53.973 52.037 0.067 0.000 0.628 206 A CB -1.419 17.651 19.000 0.116 0.000 0.814 206 A HN 0.719 nan 8.150 nan 0.000 0.444 207 H N -0.738 118.265 119.070 -0.113 0.000 2.319 207 H HA -0.183 4.371 4.556 -0.004 0.000 0.299 207 H C 2.011 177.202 175.328 -0.229 0.000 1.092 207 H CA 2.363 58.295 56.048 -0.194 0.000 1.302 207 H CB -0.217 29.360 29.762 -0.308 0.000 1.373 207 H HN 0.590 nan 8.280 nan 0.000 0.497 208 H N -1.387 117.569 119.070 -0.190 0.000 2.363 208 H HA -0.122 4.431 4.556 -0.004 0.000 0.301 208 H C 2.032 177.180 175.328 -0.300 0.000 1.074 208 H CA 1.372 57.249 56.048 -0.285 0.000 1.354 208 H CB -0.929 28.711 29.762 -0.203 0.000 1.397 208 H HN 0.477 nan 8.280 nan 0.000 0.516 209 Y N 1.622 121.697 120.300 -0.375 0.000 2.114 209 Y HA -0.222 4.325 4.550 -0.005 0.000 0.282 209 Y C 2.693 178.491 175.900 -0.170 0.000 1.165 209 Y CA 1.782 59.669 58.100 -0.356 0.000 1.148 209 Y CB -0.566 37.583 38.460 -0.520 0.000 0.972 209 Y HN 0.173 nan 8.280 nan 0.000 0.504 210 G N 0.363 109.159 108.800 -0.007 0.000 2.459 210 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.217 210 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.217 210 G C 1.709 176.568 174.900 -0.068 0.000 1.183 210 G CA 1.228 46.319 45.100 -0.015 0.000 0.776 210 G HN 0.453 nan 8.290 nan 0.000 0.552 211 L N 0.562 121.688 121.223 -0.162 0.000 1.994 211 L HA -0.108 4.230 4.340 -0.004 0.000 0.208 211 L C 3.493 180.232 176.870 -0.219 0.000 1.071 211 L CA 1.177 55.917 54.840 -0.167 0.000 0.745 211 L CB -0.536 41.402 42.059 -0.202 0.000 0.892 211 L HN 0.342 nan 8.230 nan 0.000 0.431 212 A N -0.066 122.613 122.820 -0.234 0.000 1.884 212 A HA -0.331 3.986 4.320 -0.004 0.000 0.219 212 A C 2.165 179.586 177.584 -0.271 0.000 1.197 212 A CA 2.057 53.934 52.037 -0.267 0.000 0.637 212 A CB -1.109 17.722 19.000 -0.282 0.000 0.827 212 A HN 0.419 nan 8.150 nan 0.000 0.450 213 F N 0.351 120.030 119.950 -0.451 0.000 2.087 213 F HA -0.301 4.221 4.527 -0.009 0.000 0.299 213 F C 2.529 178.167 175.800 -0.269 0.000 1.100 213 F CA 2.613 60.384 58.000 -0.382 0.000 1.226 213 F CB -0.323 38.456 39.000 -0.369 0.000 0.983 213 F HN 0.334 nan 8.300 nan 0.000 0.479 214 Q N 0.642 120.371 119.800 -0.119 0.000 2.079 214 Q HA -0.126 4.211 4.340 -0.004 0.000 0.200 214 Q C 2.028 177.835 176.000 -0.322 0.000 0.974 214 Q CA 2.137 57.794 55.803 -0.244 0.000 0.840 214 Q CB -0.472 28.086 28.738 -0.301 0.000 0.898 214 Q HN 0.630 nan 8.270 nan 0.000 0.430 215 I N 0.280 120.599 120.570 -0.418 0.000 2.202 215 I HA -0.289 3.879 4.170 -0.004 0.000 0.242 215 I C 2.497 178.440 176.117 -0.291 0.000 1.091 215 I CA 1.576 62.589 61.300 -0.477 0.000 1.368 215 I CB -0.484 37.166 38.000 -0.583 0.000 1.058 215 I HN 0.251 nan 8.210 nan 0.000 0.410 216 R N 1.133 121.457 120.500 -0.294 0.000 2.105 216 R HA -0.231 4.106 4.340 -0.004 0.000 0.239 216 R C 1.688 177.835 176.300 -0.255 0.000 1.135 216 R CA 2.221 58.167 56.100 -0.256 0.000 0.967 216 R CB -0.472 29.660 30.300 -0.280 0.000 0.861 216 R HN 0.226 nan 8.270 nan 0.000 0.442 217 D N 0.452 120.659 120.400 -0.322 0.000 2.117 217 D HA -0.119 4.518 4.640 -0.004 0.000 0.198 217 D C 1.300 177.511 176.300 -0.149 0.000 0.982 217 D CA 1.378 55.209 54.000 -0.280 0.000 0.828 217 D CB -0.228 40.369 40.800 -0.338 0.000 0.967 217 D HN 0.258 nan 8.370 nan 0.000 0.464 218 D N -0.437 119.898 120.400 -0.109 0.000 2.144 218 D HA -0.077 4.561 4.640 -0.004 0.000 0.200 218 D C 2.197 178.481 176.300 -0.026 0.000 0.978 218 D CA 0.382 54.368 54.000 -0.022 0.000 0.833 218 D CB -0.162 40.681 40.800 0.071 0.000 0.961 218 D HN 0.241 nan 8.370 nan 0.000 0.470 219 L N 0.038 121.224 121.223 -0.061 0.000 2.056 219 L HA -0.107 4.230 4.340 -0.004 0.000 0.207 219 L C 2.413 179.252 176.870 -0.052 0.000 1.078 219 L CA 0.629 55.438 54.840 -0.052 0.000 0.749 219 L CB -0.204 41.812 42.059 -0.072 0.000 0.901 219 L HN 0.036 nan 8.230 nan 0.000 0.433 220 L N -0.774 120.404 121.223 -0.074 0.000 2.141 220 L HA -0.217 4.120 4.340 -0.004 0.000 0.209 220 L C 1.939 178.784 176.870 -0.043 0.000 1.094 220 L CA 0.966 55.768 54.840 -0.063 0.000 0.763 220 L CB -0.457 41.551 42.059 -0.085 0.000 0.908 220 L HN 0.228 nan 8.230 nan 0.000 0.437 221 D N 0.148 120.523 120.400 -0.041 0.000 2.178 221 D HA -0.082 4.555 4.640 -0.004 0.000 0.202 221 D C 1.517 177.812 176.300 -0.009 0.000 0.974 221 D CA 1.045 55.033 54.000 -0.021 0.000 0.841 221 D CB 0.137 40.929 40.800 -0.013 0.000 0.953 221 D HN 0.251 nan 8.370 nan 0.000 0.478 222 A N -0.511 122.305 122.820 -0.008 0.000 2.833 222 A HA 0.444 4.762 4.320 -0.004 0.000 0.293 222 A C 0.415 177.996 177.584 -0.005 0.000 1.338 222 A CA -0.135 51.902 52.037 -0.001 0.000 0.959 222 A CB 0.182 19.187 19.000 0.008 0.000 1.094 222 A HN 0.106 nan 8.150 nan 0.000 0.569 243 T N 0.051 114.606 114.554 0.002 0.000 2.841 243 T HA 0.579 4.927 4.350 -0.004 0.000 0.276 243 T C 0.912 175.616 174.700 0.008 0.000 1.003 243 T CA -0.657 61.466 62.100 0.038 0.000 0.995 243 T CB 0.446 69.367 68.868 0.088 0.000 1.260 243 T HN 0.245 nan 8.240 nan 0.000 0.581 244 Y N 0.936 121.267 120.300 0.052 0.000 2.128 244 Y HA 0.044 4.591 4.550 -0.006 0.000 0.284 244 Y C -0.632 175.278 175.900 0.016 0.000 1.154 244 Y CA 1.752 59.873 58.100 0.035 0.000 1.149 244 Y CB -1.811 36.664 38.460 0.024 0.000 0.976 244 Y HN 0.519 nan 8.280 nan 0.000 0.505 245 P HA -0.190 nan 4.420 nan 0.000 0.216 245 P C 1.371 178.703 177.300 0.052 0.000 1.153 245 P CA 2.253 65.402 63.100 0.082 0.000 0.848 245 P CB -0.152 31.582 31.700 0.056 0.000 0.787 246 A N -1.243 121.601 122.820 0.040 0.000 1.972 246 A HA -0.139 4.179 4.320 -0.004 0.000 0.219 246 A C 2.124 179.713 177.584 0.007 0.000 1.169 246 A CA 1.439 53.486 52.037 0.017 0.000 0.635 246 A CB -1.411 17.594 19.000 0.008 0.000 0.810 246 A HN 0.134 nan 8.150 nan 0.000 0.446 247 L N -1.641 119.585 121.223 0.004 0.000 2.189 247 L HA 0.133 4.471 4.340 -0.004 0.000 0.199 247 L C 2.006 178.887 176.870 0.019 0.000 1.074 247 L CA 0.547 55.382 54.840 -0.007 0.000 0.783 247 L CB -0.241 41.787 42.059 -0.052 0.000 0.955 247 L HN 0.256 nan 8.230 nan 0.000 0.460 248 L N -0.321 120.933 121.223 0.050 0.000 2.607 248 L HA 0.306 4.644 4.340 -0.004 0.000 0.228 248 L C 0.687 177.587 176.870 0.050 0.000 1.123 248 L CA 0.028 54.906 54.840 0.064 0.000 0.890 248 L CB -0.378 41.751 42.059 0.116 0.000 1.103 248 L HN 0.386 nan 8.230 nan 0.000 0.468 249 G N 0.345 109.171 108.800 0.043 0.000 2.731 249 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.686 249 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.686 249 G C 0.522 175.443 174.900 0.035 0.000 1.395 249 G CA -0.451 44.668 45.100 0.032 0.000 0.870 249 G HN -0.072 nan 8.290 nan 0.000 0.591 250 I N 0.994 121.578 120.570 0.024 0.000 2.151 250 I HA -0.260 3.907 4.170 -0.004 0.000 0.243 250 I C 3.191 179.314 176.117 0.011 0.000 1.080 250 I CA 2.815 64.125 61.300 0.016 0.000 1.339 250 I CB -1.947 36.058 38.000 0.008 0.000 1.039 250 I HN 0.915 nan 8.210 nan 0.000 0.409 251 A N 1.080 123.906 122.820 0.009 0.000 1.930 251 A HA -0.032 4.286 4.320 -0.004 0.000 0.217 251 A C 2.518 180.107 177.584 0.009 0.000 1.175 251 A CA 1.703 53.743 52.037 0.005 0.000 0.627 251 A CB -1.293 17.709 19.000 0.003 0.000 0.815 251 A HN 0.448 nan 8.150 nan 0.000 0.443 252 G N -0.587 108.224 108.800 0.019 0.000 2.422 252 G HA2 0.055 4.012 3.960 -0.004 0.000 0.218 252 G HA3 0.055 4.012 3.960 -0.004 0.000 0.218 252 G C 1.669 176.593 174.900 0.040 0.000 1.140 252 G CA 1.281 46.398 45.100 0.029 0.000 0.775 252 G HN 0.741 nan 8.290 nan 0.000 0.545 253 A N 0.917 123.763 122.820 0.042 0.000 1.898 253 A HA 0.034 4.351 4.320 -0.004 0.000 0.216 253 A C 2.282 179.850 177.584 -0.027 0.000 1.181 253 A CA 1.776 53.830 52.037 0.028 0.000 0.620 253 A CB -0.315 18.708 19.000 0.039 0.000 0.819 253 A HN 0.341 nan 8.150 nan 0.000 0.442 254 K N -0.311 120.077 120.400 -0.020 0.000 2.147 254 K HA -0.141 4.177 4.320 -0.004 0.000 0.205 254 K C 1.316 177.902 176.600 -0.023 0.000 1.049 254 K CA 1.392 57.659 56.287 -0.032 0.000 0.936 254 K CB -0.203 32.283 32.500 -0.023 0.000 0.722 254 K HN 0.468 nan 8.250 nan 0.000 0.446 255 D N 0.781 121.177 120.400 -0.006 0.000 2.103 255 D HA -0.103 4.534 4.640 -0.004 0.000 0.199 255 D C 1.922 178.239 176.300 0.028 0.000 0.978 255 D CA 1.162 55.165 54.000 0.006 0.000 0.829 255 D CB -0.234 40.568 40.800 0.003 0.000 0.981 255 D HN 0.133 nan 8.370 nan 0.000 0.464 256 A N 1.281 124.116 122.820 0.024 0.000 1.892 256 A HA -0.197 4.121 4.320 -0.004 0.000 0.218 256 A C 2.191 179.759 177.584 -0.027 0.000 1.188 256 A CA 1.395 53.453 52.037 0.035 0.000 0.631 256 A CB -0.847 18.158 19.000 0.009 0.000 0.822 256 A HN 0.250 nan 8.150 nan 0.000 0.447 257 L N -0.113 121.056 121.223 -0.091 0.000 1.989 257 L HA -0.137 4.200 4.340 -0.004 0.000 0.211 257 L C 2.447 179.267 176.870 -0.083 0.000 1.071 257 L CA 3.018 57.782 54.840 -0.126 0.000 0.749 257 L CB -1.276 40.700 42.059 -0.138 0.000 0.890 257 L HN 0.388 nan 8.230 nan 0.000 0.431 258 T N -1.553 112.978 114.554 -0.038 0.000 2.788 258 T HA -0.238 4.109 4.350 -0.004 0.000 0.268 258 T C 1.774 176.480 174.700 0.009 0.000 1.044 258 T CA 1.601 63.690 62.100 -0.018 0.000 1.139 258 T CB -0.575 68.292 68.868 -0.003 0.000 0.867 258 T HN 0.600 nan 8.240 nan 0.000 0.454 259 H N 1.577 120.607 119.070 -0.066 0.000 2.293 259 H HA -0.043 4.510 4.556 -0.004 0.000 0.300 259 H C 2.392 177.657 175.328 -0.104 0.000 1.082 259 H CA 1.621 57.628 56.048 -0.067 0.000 1.308 259 H CB -0.330 29.406 29.762 -0.043 0.000 1.375 259 H HN 0.103 nan 8.280 nan 0.000 0.495 260 Q N 0.413 120.048 119.800 -0.276 0.000 2.061 260 Q HA -0.126 4.212 4.340 -0.004 0.000 0.204 260 Q C 2.789 178.624 176.000 -0.275 0.000 0.984 260 Q CA 1.558 57.167 55.803 -0.324 0.000 0.846 260 Q CB -0.571 28.050 28.738 -0.195 0.000 0.902 260 Q HN 0.535 nan 8.270 nan 0.000 0.421 261 L N -0.116 121.002 121.223 -0.175 0.000 2.131 261 L HA -0.175 4.162 4.340 -0.004 0.000 0.210 261 L C 2.409 179.221 176.870 -0.096 0.000 1.092 261 L CA 1.071 55.842 54.840 -0.115 0.000 0.759 261 L CB -0.666 41.350 42.059 -0.073 0.000 0.903 261 L HN 0.123 nan 8.230 nan 0.000 0.435 262 A N -0.317 122.435 122.820 -0.114 0.000 1.873 262 A HA -0.157 4.160 4.320 -0.004 0.000 0.215 262 A C 2.222 179.726 177.584 -0.133 0.000 1.186 262 A CA 1.155 53.145 52.037 -0.078 0.000 0.616 262 A CB -0.315 18.671 19.000 -0.024 0.000 0.823 262 A HN 0.335 nan 8.150 nan 0.000 0.442 263 E N -0.319 119.692 120.200 -0.315 0.000 2.070 263 E HA -0.193 4.154 4.350 -0.004 0.000 0.197 263 E C 2.171 178.598 176.600 -0.288 0.000 1.004 263 E CA 1.347 57.454 56.400 -0.489 0.000 0.805 263 E CB -0.710 28.257 29.700 -1.222 0.000 0.744 263 E HN 0.587 nan 8.360 nan 0.000 0.451 264 G N 0.824 109.506 108.800 -0.196 0.000 2.440 264 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.218 264 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.218 264 G C 1.832 176.873 174.900 0.235 0.000 1.154 264 G CA 1.098 46.245 45.100 0.078 0.000 0.767 264 G HN 0.203 nan 8.290 nan 0.000 0.552 265 S N 0.931 116.704 115.700 0.121 0.000 2.383 265 S HA 0.076 4.544 4.470 -0.004 0.000 0.227 265 S C 2.756 177.410 174.600 0.090 0.000 1.026 265 S CA 0.997 59.270 58.200 0.121 0.000 0.981 265 S CB -0.286 62.955 63.200 0.068 0.000 0.818 265 S HN 0.576 nan 8.310 nan 0.000 0.472 266 A N 1.011 123.860 122.820 0.048 0.000 1.972 266 A HA -0.021 4.297 4.320 -0.004 0.000 0.219 266 A C 2.267 179.892 177.584 0.068 0.000 1.169 266 A CA 1.224 53.285 52.037 0.040 0.000 0.635 266 A CB -0.685 18.319 19.000 0.007 0.000 0.810 266 A HN 0.348 nan 8.150 nan 0.000 0.446 267 V N -0.123 119.860 119.914 0.116 0.000 2.323 267 V HA -0.197 3.921 4.120 -0.004 0.000 0.244 267 V C 2.499 178.659 176.094 0.109 0.000 1.041 267 V CA 1.726 64.115 62.300 0.148 0.000 1.025 267 V CB -0.639 31.344 31.823 0.267 0.000 0.656 267 V HN 0.577 nan 8.190 nan 0.000 0.451 268 L N -0.044 121.271 121.223 0.153 0.000 2.131 268 L HA -0.205 4.132 4.340 -0.004 0.000 0.210 268 L C 2.584 179.509 176.870 0.092 0.000 1.092 268 L CA 1.554 56.459 54.840 0.109 0.000 0.759 268 L CB -0.469 41.678 42.059 0.147 0.000 0.903 268 L HN 0.401 nan 8.230 nan 0.000 0.435 269 E N 0.964 121.208 120.200 0.073 0.000 2.038 269 E HA -0.248 4.099 4.350 -0.004 0.000 0.195 269 E C 2.077 178.692 176.600 0.025 0.000 1.000 269 E CA 1.683 58.113 56.400 0.051 0.000 0.803 269 E CB 0.014 29.739 29.700 0.041 0.000 0.750 269 E HN 0.282 nan 8.360 nan 0.000 0.448 270 K N -0.096 120.308 120.400 0.007 0.000 2.103 270 K HA -0.122 4.196 4.320 -0.004 0.000 0.207 270 K C 2.301 178.860 176.600 -0.068 0.000 1.048 270 K CA 1.629 57.906 56.287 -0.017 0.000 0.930 270 K CB -0.315 32.180 32.500 -0.008 0.000 0.716 270 K HN 0.281 nan 8.250 nan 0.000 0.444 271 I N 1.160 121.634 120.570 -0.160 0.000 2.315 271 I HA -0.239 3.929 4.170 -0.004 0.000 0.248 271 I C 2.551 178.509 176.117 -0.265 0.000 1.117 271 I CA 1.116 62.188 61.300 -0.380 0.000 1.404 271 I CB -0.232 37.212 38.000 -0.926 0.000 1.071 271 I HN 0.122 nan 8.210 nan 0.000 0.419 272 K N 1.368 121.759 120.400 -0.014 0.000 2.097 272 K HA -0.110 4.207 4.320 -0.004 0.000 0.205 272 K C 2.228 178.865 176.600 0.060 0.000 1.050 272 K CA 1.253 57.632 56.287 0.154 0.000 0.938 272 K CB -0.049 32.561 32.500 0.184 0.000 0.718 272 K HN 0.301 nan 8.250 nan 0.000 0.442 273 A N 1.160 123.994 122.820 0.022 0.000 2.015 273 A HA -0.109 4.208 4.320 -0.004 0.000 0.219 273 A C 1.473 179.061 177.584 0.006 0.000 1.163 273 A CA 1.432 53.477 52.037 0.014 0.000 0.646 273 A CB -0.214 18.790 19.000 0.007 0.000 0.806 273 A HN 0.328 nan 8.150 nan 0.000 0.448 274 N N -1.189 117.506 118.700 -0.009 0.000 2.322 274 N HA 0.141 4.879 4.740 -0.004 0.000 0.181 274 N C -0.496 175.019 175.510 0.007 0.000 1.088 274 N CA 0.474 53.518 53.050 -0.010 0.000 0.885 274 N CB 0.949 39.419 38.487 -0.028 0.000 1.013 274 N HN 0.168 nan 8.380 nan 0.000 0.472 275 V N 3.286 123.216 119.914 0.026 0.000 2.409 275 V HA 0.260 4.378 4.120 -0.004 0.000 0.290 275 V C -1.695 174.469 176.094 0.116 0.000 1.017 275 V CA -1.177 61.177 62.300 0.089 0.000 0.841 275 V CB 2.806 34.738 31.823 0.181 0.000 1.003 275 V HN -0.058 nan 8.190 nan 0.000 0.426 276 P HA -0.064 nan 4.420 nan 0.000 0.225 276 P C 0.996 178.342 177.300 0.076 0.000 1.156 276 P CA 0.960 64.103 63.100 0.070 0.000 0.787 276 P CB 0.325 32.051 31.700 0.044 0.000 0.802 277 N N -1.338 117.424 118.700 0.103 0.000 2.494 277 N HA -0.056 4.682 4.740 -0.004 0.000 0.182 277 N C 0.036 175.590 175.510 0.072 0.000 1.076 277 N CA -0.295 52.807 53.050 0.087 0.000 0.908 277 N CB -0.176 38.379 38.487 0.113 0.000 0.967 277 N HN -0.030 nan 8.380 nan 0.000 0.449 278 F N 1.694 121.598 119.950 -0.076 0.000 2.543 278 F HA 0.118 4.642 4.527 -0.005 0.000 0.375 278 F C 0.066 175.724 175.800 -0.237 0.000 1.075 278 F CA -0.209 57.650 58.000 -0.235 0.000 1.225 278 F CB 0.979 39.827 39.000 -0.254 0.000 1.099 278 F HN -0.268 nan 8.300 nan 0.000 0.561 279 S N 5.479 120.553 115.700 -1.044 0.000 2.566 279 S HA 0.219 4.687 4.470 -0.004 0.000 0.324 279 S C 0.496 174.350 174.600 -1.244 0.000 1.081 279 S CA -0.527 57.144 58.200 -0.881 0.000 1.105 279 S CB 0.411 63.296 63.200 -0.526 0.000 0.981 279 S HN 0.821 nan 8.310 nan 0.000 0.464 280 E N 3.773 123.389 120.200 -0.973 0.000 2.489 280 E HA -0.035 4.312 4.350 -0.004 0.000 0.193 280 E C 1.324 177.660 176.600 -0.440 0.000 1.057 280 E CA 0.144 56.117 56.400 -0.713 0.000 0.866 280 E CB -0.043 29.483 29.700 -0.290 0.000 0.916 280 E HN 0.883 nan 8.360 nan 0.000 0.500 281 E N 1.745 121.664 120.200 -0.469 0.000 2.051 281 E HA -0.268 4.079 4.350 -0.004 0.000 0.192 281 E C 1.493 177.883 176.600 -0.350 0.000 0.991 281 E CA 1.241 57.402 56.400 -0.398 0.000 0.799 281 E CB -0.431 28.998 29.700 -0.452 0.000 0.748 281 E HN 0.432 nan 8.360 nan 0.000 0.449 282 H N 0.876 119.786 119.070 -0.267 0.000 2.363 282 H HA 0.041 4.595 4.556 -0.004 0.000 0.301 282 H C 2.508 177.732 175.328 -0.174 0.000 1.074 282 H CA 1.247 57.153 56.048 -0.237 0.000 1.354 282 H CB -0.226 29.311 29.762 -0.375 0.000 1.397 282 H HN 0.205 nan 8.280 nan 0.000 0.516 283 L N 0.326 121.474 121.223 -0.126 0.000 2.046 283 L HA -0.140 4.197 4.340 -0.004 0.000 0.208 283 L C 2.885 179.782 176.870 0.045 0.000 1.077 283 L CA 1.035 55.795 54.840 -0.133 0.000 0.747 283 L CB -0.566 41.229 42.059 -0.439 0.000 0.896 283 L HN 0.201 nan 8.230 nan 0.000 0.432 284 A N 0.177 122.989 122.820 -0.013 0.000 1.940 284 A HA -0.263 4.054 4.320 -0.004 0.000 0.219 284 A C 2.098 179.738 177.584 0.092 0.000 1.176 284 A CA 2.176 54.255 52.037 0.070 0.000 0.631 284 A CB -0.680 18.317 19.000 -0.005 0.000 0.814 284 A HN 0.485 nan 8.150 nan 0.000 0.446 285 N N 0.245 118.979 118.700 0.056 0.000 2.080 285 N HA -0.079 4.658 4.740 -0.004 0.000 0.189 285 N C 1.596 177.186 175.510 0.132 0.000 1.036 285 N CA 1.705 54.801 53.050 0.076 0.000 0.846 285 N CB -0.506 38.020 38.487 0.065 0.000 1.015 285 N HN 0.451 nan 8.380 nan 0.000 0.423 286 L N 0.014 121.338 121.223 0.168 0.000 2.042 286 L HA -0.181 4.157 4.340 -0.004 0.000 0.210 286 L C 2.331 179.438 176.870 0.395 0.000 1.076 286 L CA 0.771 55.764 54.840 0.256 0.000 0.749 286 L CB -0.466 41.719 42.059 0.210 0.000 0.893 286 L HN 0.240 nan 8.230 nan 0.000 0.432 287 L N -0.731 120.737 121.223 0.408 0.000 2.005 287 L HA -0.187 4.150 4.340 -0.004 0.000 0.207 287 L C 2.501 179.464 176.870 0.155 0.000 1.072 287 L CA 2.077 57.131 54.840 0.356 0.000 0.744 287 L CB -0.705 41.595 42.059 0.401 0.000 0.895 287 L HN 0.128 nan 8.230 nan 0.000 0.433 288 T N -0.643 113.989 114.554 0.130 0.000 2.699 288 T HA -0.287 4.060 4.350 -0.004 0.000 0.268 288 T C 1.773 176.501 174.700 0.048 0.000 1.036 288 T CA 1.844 63.984 62.100 0.067 0.000 1.147 288 T CB -0.287 68.615 68.868 0.057 0.000 0.862 288 T HN 0.470 nan 8.240 nan 0.000 0.446 289 Q N 0.140 119.985 119.800 0.075 0.000 2.443 289 Q HA 0.044 4.381 4.340 -0.004 0.000 0.213 289 Q C 1.908 177.920 176.000 0.019 0.000 0.982 289 Q CA 0.669 56.506 55.803 0.057 0.000 0.894 289 Q CB -0.327 28.467 28.738 0.093 0.000 0.947 289 Q HN 0.526 nan 8.270 nan 0.000 0.480 290 L N -0.114 121.104 121.223 -0.009 0.000 2.492 290 L HA -0.008 4.329 4.340 -0.004 0.000 0.223 290 L C 1.070 177.884 176.870 -0.094 0.000 1.132 290 L CA -0.078 54.709 54.840 -0.087 0.000 0.850 290 L CB -0.077 41.875 42.059 -0.179 0.000 0.966 290 L HN 0.187 nan 8.230 nan 0.000 0.454 291 Q N 0.785 120.551 119.800 -0.057 0.000 2.492 291 Q HA 0.323 4.661 4.340 -0.004 0.000 0.238 291 Q C -0.157 175.813 176.000 -0.050 0.000 1.045 291 Q CA 0.439 56.211 55.803 -0.053 0.000 0.934 291 Q CB 1.085 29.805 28.738 -0.030 0.000 1.276 291 Q HN 0.164 nan 8.270 nan 0.000 0.521 292 L N 0.000 121.195 121.223 -0.047 0.000 2.949 292 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 292 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 292 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502