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 1zds_1_C DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGGNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.608 177.584 0.039 0.000 1.274 4 A CA 0.000 52.078 52.037 0.068 0.000 0.836 4 A CB 0.000 19.062 19.000 0.103 0.000 0.831 5 T N -0.352 114.209 114.554 0.013 0.000 2.788 5 T HA 0.579 4.929 4.350 0.001 0.000 0.287 5 T C 1.521 176.204 174.700 -0.028 0.000 1.007 5 T CA 0.335 62.433 62.100 -0.003 0.000 1.005 5 T CB 1.198 70.062 68.868 -0.006 0.000 1.012 5 T HN 2.033 nan 8.240 nan 0.000 0.530 6 A N 0.899 123.699 122.820 -0.032 0.000 1.940 6 A HA 0.139 4.460 4.320 0.001 0.000 0.219 6 A C 2.609 180.155 177.584 -0.064 0.000 1.176 6 A CA 1.855 53.859 52.037 -0.054 0.000 0.631 6 A CB -1.528 17.449 19.000 -0.038 0.000 0.814 6 A HN 1.207 nan 8.150 nan 0.000 0.446 7 A N -0.474 122.320 122.820 -0.045 0.000 1.898 7 A HA -0.124 4.197 4.320 0.001 0.000 0.216 7 A C 1.916 179.470 177.584 -0.050 0.000 1.181 7 A CA 1.674 53.685 52.037 -0.043 0.000 0.620 7 A CB -0.497 18.486 19.000 -0.028 0.000 0.819 7 A HN 0.581 nan 8.150 nan 0.000 0.442 8 E N -0.283 119.891 120.200 -0.044 0.000 2.085 8 E HA -0.169 4.181 4.350 0.001 0.000 0.194 8 E C 1.810 178.366 176.600 -0.074 0.000 0.994 8 E CA 1.436 57.812 56.400 -0.040 0.000 0.801 8 E CB -0.253 29.438 29.700 -0.015 0.000 0.743 8 E HN 0.702 nan 8.360 nan 0.000 0.453 9 I N 0.427 120.920 120.570 -0.129 0.000 2.252 9 I HA -0.239 3.931 4.170 0.001 0.000 0.245 9 I C 2.372 178.369 176.117 -0.200 0.000 1.102 9 I CA 0.848 61.995 61.300 -0.255 0.000 1.385 9 I CB -0.233 37.522 38.000 -0.408 0.000 1.064 9 I HN 0.111 nan 8.210 nan 0.000 0.414 10 A N 0.595 123.331 122.820 -0.139 0.000 2.019 10 A HA -0.105 4.215 4.320 0.001 0.000 0.219 10 A C 2.383 179.918 177.584 -0.082 0.000 1.164 10 A CA 1.776 53.750 52.037 -0.105 0.000 0.644 10 A CB -0.588 18.366 19.000 -0.077 0.000 0.805 10 A HN 0.447 nan 8.150 nan 0.000 0.449 11 A N -0.815 121.962 122.820 -0.072 0.000 2.132 11 A HA 0.416 4.737 4.320 0.001 0.000 0.213 11 A C 0.939 178.493 177.584 -0.049 0.000 1.154 11 A CA -0.214 51.792 52.037 -0.052 0.000 0.753 11 A CB -0.292 18.684 19.000 -0.039 0.000 0.826 11 A HN 0.428 nan 8.150 nan 0.000 0.469 12 L N 0.946 122.133 121.223 -0.061 0.000 2.461 12 L HA 0.177 4.517 4.340 0.001 0.000 0.272 12 L C -2.166 174.678 176.870 -0.043 0.000 1.197 12 L CA -1.722 53.092 54.840 -0.043 0.000 0.836 12 L CB -0.028 42.006 42.059 -0.041 0.000 1.105 12 L HN 0.067 nan 8.230 nan 0.000 0.477 13 P HA 0.121 nan 4.420 nan 0.000 0.265 13 P C -0.881 176.395 177.300 -0.041 0.000 1.193 13 P CA -0.159 62.921 63.100 -0.034 0.000 0.765 13 P CB 0.519 32.203 31.700 -0.027 0.000 0.823 14 R N 2.011 122.481 120.500 -0.051 0.000 2.428 14 R HA 0.439 4.780 4.340 0.001 0.000 0.294 14 R C -0.044 176.214 176.300 -0.071 0.000 1.000 14 R CA -0.272 55.789 56.100 -0.065 0.000 0.960 14 R CB 0.750 31.009 30.300 -0.069 0.000 1.076 14 R HN 0.422 nan 8.270 nan 0.000 0.475 15 Q N 2.343 122.086 119.800 -0.095 0.000 2.303 15 Q HA 0.251 4.591 4.340 0.001 0.000 0.267 15 Q C -1.121 174.766 176.000 -0.189 0.000 1.011 15 Q CA -0.577 55.159 55.803 -0.113 0.000 0.740 15 Q CB 1.335 30.020 28.738 -0.088 0.000 1.250 15 Q HN 0.406 nan 8.270 nan 0.000 0.458 16 K N 2.544 122.839 120.400 -0.174 0.000 2.316 16 K HA 0.314 4.634 4.320 0.001 0.000 0.289 16 K C -0.596 175.844 176.600 -0.268 0.000 1.070 16 K CA -0.244 55.909 56.287 -0.224 0.000 0.928 16 K CB 1.288 33.703 32.500 -0.143 0.000 1.039 16 K HN 0.319 nan 8.250 nan 0.000 0.480 17 V N 4.044 123.683 119.914 -0.459 0.000 2.617 17 V HA 0.117 4.238 4.120 0.001 0.000 0.298 17 V C 0.091 176.006 176.094 -0.297 0.000 1.048 17 V CA -0.690 61.331 62.300 -0.465 0.000 0.964 17 V CB 1.591 32.890 31.823 -0.874 0.000 1.004 17 V HN 0.739 nan 8.190 nan 0.000 0.466 18 E N 5.309 125.414 120.200 -0.159 0.000 2.113 18 E HA 0.432 4.782 4.350 0.001 0.000 0.273 18 E C -1.012 175.609 176.600 0.035 0.000 0.924 18 E CA -0.645 55.731 56.400 -0.039 0.000 0.764 18 E CB 1.595 31.291 29.700 -0.006 0.000 1.104 18 E HN 0.487 nan 8.360 nan 0.000 0.406 19 L N 2.377 123.658 121.223 0.097 0.000 2.417 19 L HA 0.320 4.660 4.340 0.001 0.000 0.268 19 L C 0.538 177.526 176.870 0.195 0.000 1.158 19 L CA -0.793 54.165 54.840 0.197 0.000 0.819 19 L CB 1.102 43.293 42.059 0.220 0.000 1.112 19 L HN 0.522 nan 8.230 nan 0.000 0.458 20 V N -1.845 118.219 119.914 0.251 0.000 2.960 20 V HA 0.536 4.657 4.120 0.001 0.000 0.315 20 V C -0.719 175.526 176.094 0.251 0.000 1.087 20 V CA -1.055 61.377 62.300 0.221 0.000 0.982 20 V CB 2.025 33.979 31.823 0.219 0.000 1.039 20 V HN 0.527 nan 8.190 nan 0.000 0.437 21 D N 3.007 123.552 120.400 0.240 0.000 2.350 21 D HA 0.405 5.046 4.640 0.001 0.000 0.249 21 D C -2.535 173.939 176.300 0.289 0.000 1.119 21 D CA -1.219 52.925 54.000 0.239 0.000 0.886 21 D CB 1.223 42.143 40.800 0.199 0.000 1.195 21 D HN 0.495 nan 8.370 nan 0.000 0.437 22 P HA -0.005 nan 4.420 nan 0.000 0.266 22 P C -1.865 175.447 177.300 0.020 0.000 1.186 22 P CA -0.666 62.503 63.100 0.115 0.000 0.767 22 P CB 0.123 31.828 31.700 0.007 0.000 0.820 23 P HA 0.079 nan 4.420 nan 0.000 0.257 23 P C -0.284 176.953 177.300 -0.106 0.000 1.281 23 P CA 0.183 63.163 63.100 -0.201 0.000 0.826 23 P CB 0.137 31.627 31.700 -0.351 0.000 1.237 24 F N 0.066 120.121 119.950 0.176 0.000 2.406 24 F HA 0.253 4.780 4.527 0.001 0.000 0.327 24 F C 1.098 176.969 175.800 0.119 0.000 1.153 24 F CA -0.482 57.596 58.000 0.130 0.000 1.218 24 F CB 0.517 39.584 39.000 0.113 0.000 1.215 24 F HN -0.349 nan 8.300 nan 0.000 0.570 25 V N 1.010 121.075 119.914 0.252 0.000 2.656 25 V HA 0.210 4.330 4.120 0.001 0.000 0.307 25 V C -0.034 176.146 176.094 0.143 0.000 1.051 25 V CA -1.083 61.293 62.300 0.126 0.000 0.893 25 V CB 1.513 33.337 31.823 0.001 0.000 0.999 25 V HN 0.797 nan 8.190 nan 0.000 0.426 26 H N 2.789 121.986 119.070 0.212 0.000 2.836 26 H HA 0.488 5.044 4.556 0.001 0.000 0.368 26 H C 0.257 175.761 175.328 0.292 0.000 1.164 26 H CA -0.009 56.167 56.048 0.214 0.000 1.425 26 H CB 0.901 30.785 29.762 0.204 0.000 1.414 26 H HN 0.786 nan 8.280 nan 0.000 0.614 27 A N 3.144 126.185 122.820 0.368 0.000 2.540 27 A HA 0.163 4.483 4.320 0.001 0.000 0.239 27 A C 0.152 177.973 177.584 0.394 0.000 1.061 27 A CA 0.536 52.732 52.037 0.266 0.000 0.758 27 A CB -0.417 18.678 19.000 0.159 0.000 0.991 27 A HN 1.060 nan 8.150 nan 0.000 0.502 28 H N -0.245 118.899 119.070 0.125 0.000 2.987 28 H HA 0.581 5.137 4.556 0.001 0.000 0.316 28 H C -1.321 174.067 175.328 0.100 0.000 1.380 28 H CA -0.120 56.013 56.048 0.141 0.000 1.160 28 H CB 0.631 30.461 29.762 0.113 0.000 1.865 28 H HN 0.599 nan 8.280 nan 0.000 0.521 29 S N -0.051 115.745 115.700 0.159 0.000 2.525 29 S HA 0.165 4.635 4.470 0.001 0.000 0.290 29 S C 0.886 175.622 174.600 0.227 0.000 1.152 29 S CA -0.419 57.820 58.200 0.065 0.000 1.072 29 S CB 1.524 64.756 63.200 0.054 0.000 1.027 29 S HN 0.660 nan 8.310 nan 0.000 0.500 30 Q N 1.979 121.805 119.800 0.043 0.000 2.020 30 Q HA 0.044 4.384 4.340 0.001 0.000 0.198 30 Q C 0.157 176.273 176.000 0.193 0.000 0.974 30 Q CA 0.996 56.838 55.803 0.066 0.000 0.829 30 Q CB -0.030 28.567 28.738 -0.235 0.000 0.894 30 Q HN 0.562 nan 8.270 nan 0.000 0.433 31 V N 1.718 121.667 119.914 0.058 0.000 2.530 31 V HA 0.235 4.355 4.120 0.001 0.000 0.282 31 V C 0.026 176.062 176.094 -0.097 0.000 1.048 31 V CA -0.627 61.683 62.300 0.016 0.000 0.997 31 V CB 0.982 32.784 31.823 -0.036 0.000 0.987 31 V HN 0.270 nan 8.190 nan 0.000 0.477 32 A N 4.531 127.164 122.820 -0.313 0.000 2.548 32 A HA 0.122 4.443 4.320 0.001 0.000 0.247 32 A C 0.490 177.911 177.584 -0.272 0.000 1.067 32 A CA 0.005 51.673 52.037 -0.614 0.000 0.757 32 A CB -0.238 18.465 19.000 -0.495 0.000 0.996 32 A HN 0.877 nan 8.150 nan 0.000 0.504 33 E N 2.185 122.251 120.200 -0.224 0.000 1.941 33 E HA 0.439 4.789 4.350 0.001 0.000 0.275 33 E C 0.837 177.379 176.600 -0.097 0.000 1.113 33 E CA 0.629 56.960 56.400 -0.114 0.000 0.878 33 E CB 0.246 29.905 29.700 -0.069 0.000 1.070 33 E HN 1.254 nan 8.360 nan 0.000 0.399 34 G N 2.378 111.128 108.800 -0.083 0.000 2.660 34 G HA2 -0.172 3.789 3.960 0.001 0.000 0.215 34 G HA3 -0.172 3.789 3.960 0.001 0.000 0.215 34 G C 0.298 175.163 174.900 -0.059 0.000 1.345 34 G CA -0.812 44.253 45.100 -0.059 0.000 0.877 34 G HN 0.662 nan 8.290 nan 0.000 0.549 35 G N -0.153 108.626 108.800 -0.036 0.000 2.588 35 G HA2 0.648 4.609 3.960 0.001 0.000 0.278 35 G HA3 0.648 4.609 3.960 0.001 0.000 0.278 35 G C -2.117 172.776 174.900 -0.012 0.000 1.307 35 G CA -0.191 44.895 45.100 -0.023 0.000 1.016 35 G HN 0.700 nan 8.290 nan 0.000 0.503 36 P HA 0.158 nan 4.420 nan 0.000 0.264 36 P C -0.487 176.849 177.300 0.059 0.000 1.183 36 P CA 0.490 63.614 63.100 0.040 0.000 0.763 36 P CB 0.487 32.231 31.700 0.074 0.000 0.807 37 K N 0.655 121.097 120.400 0.070 0.000 2.433 37 K HA 0.616 4.936 4.320 0.001 0.000 0.252 37 K C -1.191 175.469 176.600 0.101 0.000 1.015 37 K CA -1.211 55.111 56.287 0.058 0.000 0.860 37 K CB 1.313 33.821 32.500 0.014 0.000 1.359 37 K HN -0.042 nan 8.250 nan 0.000 0.452 38 V N 2.084 122.021 119.914 0.039 0.000 2.334 38 V HA 0.132 4.252 4.120 0.001 0.000 0.267 38 V C -0.370 175.698 176.094 -0.044 0.000 1.040 38 V CA -0.802 61.508 62.300 0.017 0.000 0.866 38 V CB 1.061 32.850 31.823 -0.057 0.000 1.019 38 V HN 0.446 nan 8.190 nan 0.000 0.468 39 V N 5.344 125.229 119.914 -0.048 0.000 2.368 39 V HA 0.285 4.405 4.120 0.001 0.000 0.266 39 V C 0.366 176.315 176.094 -0.240 0.000 1.045 39 V CA -0.566 61.641 62.300 -0.155 0.000 0.899 39 V CB 0.737 32.521 31.823 -0.064 0.000 1.006 39 V HN 0.875 nan 8.190 nan 0.000 0.470 40 E N 4.628 124.617 120.200 -0.351 0.000 2.227 40 E HA 0.580 4.931 4.350 0.001 0.000 0.282 40 E C -1.262 175.025 176.600 -0.523 0.000 1.015 40 E CA -0.198 56.037 56.400 -0.275 0.000 0.823 40 E CB 1.298 30.893 29.700 -0.175 0.000 1.081 40 E HN 0.540 nan 8.360 nan 0.000 0.396 41 F N 0.520 120.427 119.950 -0.072 0.000 2.577 41 F HA 0.427 4.955 4.527 0.001 0.000 0.318 41 F C 0.244 176.030 175.800 -0.024 0.000 1.065 41 F CA -0.732 57.233 58.000 -0.060 0.000 0.929 41 F CB 2.331 41.294 39.000 -0.061 0.000 1.237 41 F HN 0.161 nan 8.300 nan 0.000 0.468 42 T N 3.587 118.242 114.554 0.169 0.000 2.861 42 T HA 0.698 5.048 4.350 0.001 0.000 0.287 42 T C -0.650 174.130 174.700 0.132 0.000 1.003 42 T CA -0.690 61.483 62.100 0.121 0.000 0.977 42 T CB 1.280 70.190 68.868 0.069 0.000 0.996 42 T HN 0.399 nan 8.240 nan 0.000 0.448 43 M N 2.612 122.288 119.600 0.126 0.000 2.386 43 M HA 0.477 4.958 4.480 0.001 0.000 0.293 43 M C -1.197 175.180 176.300 0.127 0.000 1.120 43 M CA -1.018 54.366 55.300 0.140 0.000 0.909 43 M CB 2.571 35.276 32.600 0.175 0.000 1.661 43 M HN 0.231 nan 8.290 nan 0.000 0.452 44 V N 4.025 124.001 119.914 0.103 0.000 2.394 44 V HA 0.436 4.557 4.120 0.001 0.000 0.282 44 V C -0.002 176.111 176.094 0.033 0.000 1.031 44 V CA -0.603 61.735 62.300 0.063 0.000 0.881 44 V CB 1.554 33.404 31.823 0.044 0.000 0.982 44 V HN 0.690 nan 8.190 nan 0.000 0.451 45 I N 4.847 125.396 120.570 -0.036 0.000 2.416 45 I HA 0.255 4.426 4.170 0.001 0.000 0.288 45 I C 0.337 176.355 176.117 -0.165 0.000 1.051 45 I CA 0.148 61.331 61.300 -0.195 0.000 1.375 45 I CB 0.473 38.232 38.000 -0.402 0.000 1.407 45 I HN 0.538 nan 8.210 nan 0.000 0.516 46 E N 6.773 126.877 120.200 -0.161 0.000 2.155 46 E HA 0.265 4.615 4.350 0.001 0.000 0.264 46 E C -0.896 175.625 176.600 -0.132 0.000 0.886 46 E CA -0.556 55.782 56.400 -0.104 0.000 0.752 46 E CB 1.527 31.198 29.700 -0.047 0.000 1.133 46 E HN 0.514 nan 8.360 nan 0.000 0.414 47 E N 3.327 123.468 120.200 -0.099 0.000 2.166 47 E HA 0.101 4.451 4.350 0.001 0.000 0.279 47 E C -0.052 176.534 176.600 -0.022 0.000 1.095 47 E CA 0.147 56.512 56.400 -0.058 0.000 0.888 47 E CB 0.496 30.200 29.700 0.005 0.000 1.041 47 E HN 0.319 nan 8.360 nan 0.000 0.414 48 K N 1.896 122.273 120.400 -0.037 0.000 2.532 48 K HA 0.423 4.744 4.320 0.001 0.000 0.265 48 K C -0.835 175.706 176.600 -0.098 0.000 0.948 48 K CA -1.091 55.170 56.287 -0.043 0.000 0.842 48 K CB 1.736 34.209 32.500 -0.045 0.000 1.392 48 K HN 0.017 nan 8.250 nan 0.000 0.436 49 K N 2.224 122.535 120.400 -0.148 0.000 2.350 49 K HA 0.267 4.588 4.320 0.001 0.000 0.279 49 K C 0.057 176.546 176.600 -0.184 0.000 1.027 49 K CA -0.312 55.820 56.287 -0.258 0.000 0.969 49 K CB 0.376 32.715 32.500 -0.268 0.000 0.954 49 K HN 0.610 nan 8.250 nan 0.000 0.474 50 I N -1.080 119.359 120.570 -0.219 0.000 2.646 50 I HA 0.439 4.610 4.170 0.001 0.000 0.299 50 I C -0.641 175.339 176.117 -0.228 0.000 1.036 50 I CA -1.298 59.891 61.300 -0.185 0.000 1.074 50 I CB 1.927 39.833 38.000 -0.157 0.000 1.258 50 I HN 0.076 nan 8.210 nan 0.000 0.430 51 V N 5.771 125.579 119.914 -0.177 0.000 2.370 51 V HA 0.280 4.400 4.120 0.001 0.000 0.279 51 V C 0.900 176.880 176.094 -0.190 0.000 1.029 51 V CA -0.338 61.853 62.300 -0.182 0.000 0.870 51 V CB 1.322 33.073 31.823 -0.119 0.000 0.984 51 V HN 0.847 nan 8.190 nan 0.000 0.451 52 I N 0.533 120.939 120.570 -0.272 0.000 4.070 52 I HA 0.431 4.601 4.170 0.001 0.000 0.328 52 I C 0.263 176.277 176.117 -0.172 0.000 1.298 52 I CA 0.028 61.165 61.300 -0.271 0.000 1.173 52 I CB 0.531 38.220 38.000 -0.518 0.000 1.051 52 I HN 0.661 nan 8.210 nan 0.000 0.409 53 D N -0.225 120.094 120.400 -0.135 0.000 2.664 53 D HA 0.131 4.772 4.640 0.001 0.000 0.292 53 D C -0.208 176.079 176.300 -0.021 0.000 1.214 53 D CA -0.249 53.733 54.000 -0.031 0.000 0.932 53 D CB 0.418 41.257 40.800 0.066 0.000 1.420 53 D HN 0.047 nan 8.370 nan 0.000 0.471 54 D N -1.120 119.285 120.400 0.008 0.000 2.340 54 D HA 0.171 4.811 4.640 0.001 0.000 0.220 54 D C 1.178 177.489 176.300 0.019 0.000 1.039 54 D CA 0.303 54.307 54.000 0.007 0.000 0.866 54 D CB -0.254 40.552 40.800 0.010 0.000 0.913 54 D HN 0.435 nan 8.370 nan 0.000 0.523 55 A N 0.095 122.938 122.820 0.039 0.000 2.278 55 A HA 0.548 4.868 4.320 0.001 0.000 0.212 55 A C 1.861 179.467 177.584 0.037 0.000 1.213 55 A CA 0.234 52.305 52.037 0.057 0.000 0.840 55 A CB -0.765 18.308 19.000 0.120 0.000 0.866 55 A HN 0.506 nan 8.150 nan 0.000 0.489 56 G N -0.475 108.324 108.800 -0.002 0.000 2.160 56 G HA2 -0.246 3.714 3.960 0.001 0.000 0.251 56 G HA3 -0.246 3.714 3.960 0.001 0.000 0.251 56 G C 0.323 175.193 174.900 -0.051 0.000 1.008 56 G CA 0.471 45.554 45.100 -0.028 0.000 0.724 56 G HN 0.597 nan 8.290 nan 0.000 0.514 57 T N 1.053 115.561 114.554 -0.078 0.000 2.888 57 T HA 0.415 4.766 4.350 0.001 0.000 0.301 57 T C 0.404 174.954 174.700 -0.249 0.000 1.001 57 T CA 0.467 62.469 62.100 -0.163 0.000 1.147 57 T CB 1.143 69.804 68.868 -0.345 0.000 0.931 57 T HN 0.481 nan 8.240 nan 0.000 0.541 58 E N 1.484 121.558 120.200 -0.210 0.000 2.207 58 E HA 0.595 4.946 4.350 0.001 0.000 0.270 58 E C -0.938 175.493 176.600 -0.282 0.000 0.927 58 E CA -0.884 55.372 56.400 -0.239 0.000 0.799 58 E CB 1.941 31.540 29.700 -0.168 0.000 1.172 58 E HN 0.245 nan 8.360 nan 0.000 0.404 59 V N 2.292 121.979 119.914 -0.378 0.000 2.680 59 V HA 0.147 4.267 4.120 0.001 0.000 0.309 59 V C -0.447 175.477 176.094 -0.283 0.000 1.052 59 V CA -0.862 61.230 62.300 -0.347 0.000 0.908 59 V CB 1.753 33.153 31.823 -0.705 0.000 1.001 59 V HN 0.692 nan 8.190 nan 0.000 0.431 60 H N 3.426 122.441 119.070 -0.092 0.000 3.004 60 H HA 0.446 5.003 4.556 0.001 0.000 0.267 60 H C 0.314 175.560 175.328 -0.136 0.000 1.165 60 H CA 0.109 56.109 56.048 -0.081 0.000 1.450 60 H CB 1.076 30.823 29.762 -0.024 0.000 1.488 60 H HN 0.777 nan 8.280 nan 0.000 0.478 61 A N 4.368 127.142 122.820 -0.076 0.000 2.316 61 A HA 0.329 4.650 4.320 0.001 0.000 0.284 61 A C 0.378 177.888 177.584 -0.123 0.000 1.115 61 A CA -0.660 51.331 52.037 -0.077 0.000 0.812 61 A CB 0.779 19.747 19.000 -0.053 0.000 1.064 61 A HN 0.747 nan 8.150 nan 0.000 0.489 62 M N 3.218 122.717 119.600 -0.167 0.000 2.055 62 M HA 0.508 4.989 4.480 0.001 0.000 0.347 62 M C -0.299 175.865 176.300 -0.226 0.000 1.123 62 M CA -0.286 54.858 55.300 -0.260 0.000 1.035 62 M CB 0.511 32.922 32.600 -0.316 0.000 1.484 62 M HN 0.726 nan 8.290 nan 0.000 0.428 63 A N 5.882 128.577 122.820 -0.208 0.000 2.394 63 A HA 0.519 4.839 4.320 0.001 0.000 0.333 63 A C -0.859 176.670 177.584 -0.091 0.000 1.397 63 A CA -0.561 51.424 52.037 -0.087 0.000 0.884 63 A CB -0.167 18.817 19.000 -0.027 0.000 1.147 63 A HN 0.793 nan 8.150 nan 0.000 0.505 64 F N 1.973 121.935 119.950 0.019 0.000 2.604 64 F HA -0.024 4.504 4.527 0.001 0.000 0.393 64 F C 1.521 177.364 175.800 0.072 0.000 1.043 64 F CA 1.735 59.769 58.000 0.056 0.000 1.227 64 F CB -0.065 39.034 39.000 0.165 0.000 1.016 64 F HN 0.852 nan 8.300 nan 0.000 0.556 65 N N 1.919 120.761 118.700 0.238 0.000 2.713 65 N HA -0.240 4.500 4.740 0.001 0.000 0.251 65 N C 0.937 176.519 175.510 0.121 0.000 1.117 65 N CA 1.431 54.582 53.050 0.168 0.000 0.770 65 N CB -1.037 37.568 38.487 0.197 0.000 1.137 65 N HN 1.175 nan 8.380 nan 0.000 0.566 66 G N -2.797 106.053 108.800 0.084 0.000 2.179 66 G HA2 -0.281 3.680 3.960 0.001 0.000 0.260 66 G HA3 -0.281 3.680 3.960 0.001 0.000 0.260 66 G C 0.149 175.087 174.900 0.063 0.000 0.977 66 G CA 1.276 46.408 45.100 0.053 0.000 0.641 66 G HN 1.380 nan 8.290 nan 0.000 0.533 67 T N -2.763 111.851 114.554 0.099 0.000 2.916 67 T HA 0.742 5.093 4.350 0.001 0.000 0.292 67 T C -0.739 174.024 174.700 0.104 0.000 1.064 67 T CA -0.482 61.675 62.100 0.095 0.000 1.011 67 T CB 3.046 71.983 68.868 0.115 0.000 1.152 67 T HN 0.887 nan 8.240 nan 0.000 0.510 68 V N 3.486 123.445 119.914 0.075 0.000 2.409 68 V HA 0.479 4.599 4.120 0.001 0.000 0.290 68 V C -2.192 173.910 176.094 0.013 0.000 1.017 68 V CA -1.809 60.532 62.300 0.067 0.000 0.841 68 V CB 1.500 33.380 31.823 0.095 0.000 1.003 68 V HN 0.851 nan 8.190 nan 0.000 0.426 69 P HA 0.223 nan 4.420 nan 0.000 0.275 69 P C 0.392 177.773 177.300 0.135 0.000 1.266 69 P CA 0.064 63.177 63.100 0.022 0.000 0.793 69 P CB 0.945 32.608 31.700 -0.062 0.000 1.074 70 G N 0.530 109.458 108.800 0.213 0.000 2.667 70 G HA2 0.307 4.267 3.960 0.001 0.000 0.250 70 G HA3 0.307 4.267 3.960 0.001 0.000 0.250 70 G C -2.297 172.802 174.900 0.332 0.000 1.212 70 G CA -0.934 44.361 45.100 0.326 0.000 0.874 70 G HN 0.423 nan 8.290 nan 0.000 0.561 71 P HA 0.157 nan 4.420 nan 0.000 0.274 71 P C -0.398 177.052 177.300 0.249 0.000 1.237 71 P CA -0.663 62.621 63.100 0.308 0.000 0.793 71 P CB 1.236 33.093 31.700 0.262 0.000 0.977 72 L N 2.751 124.060 121.223 0.143 0.000 2.418 72 L HA 0.188 4.529 4.340 0.001 0.000 0.274 72 L C 0.281 177.179 176.870 0.047 0.000 1.135 72 L CA 0.506 55.292 54.840 -0.089 0.000 0.870 72 L CB -0.419 41.477 42.059 -0.272 0.000 1.154 72 L HN 0.291 nan 8.230 nan 0.000 0.462 73 M N 5.248 124.821 119.600 -0.044 0.000 2.238 73 M HA 0.464 4.945 4.480 0.001 0.000 0.350 73 M C -0.946 175.340 176.300 -0.023 0.000 1.138 73 M CA -0.676 54.525 55.300 -0.166 0.000 1.040 73 M CB 1.712 33.804 32.600 -0.846 0.000 1.639 73 M HN 0.248 nan 8.290 nan 0.000 0.451 74 V N 4.359 124.443 119.914 0.283 0.000 2.444 74 V HA 0.669 4.789 4.120 0.001 0.000 0.294 74 V C -0.190 176.032 176.094 0.214 0.000 1.022 74 V CA -0.710 61.624 62.300 0.057 0.000 0.850 74 V CB 1.572 33.196 31.823 -0.333 0.000 0.992 74 V HN 0.778 nan 8.190 nan 0.000 0.426 75 V N 1.913 121.859 119.914 0.053 0.000 3.119 75 V HA 0.761 4.881 4.120 0.001 0.000 0.311 75 V C -0.895 175.135 176.094 -0.107 0.000 1.259 75 V CA -0.847 61.497 62.300 0.074 0.000 1.067 75 V CB 2.263 34.125 31.823 0.065 0.000 1.123 75 V HN 0.807 nan 8.190 nan 0.000 0.463 76 H N -0.455 118.644 119.070 0.048 0.000 2.651 76 H HA 0.561 5.117 4.556 0.001 0.000 0.353 76 H C -0.220 175.111 175.328 0.005 0.000 1.178 76 H CA -0.339 55.733 56.048 0.040 0.000 1.224 76 H CB 1.132 30.914 29.762 0.034 0.000 1.702 76 H HN 0.891 nan 8.280 nan 0.000 0.550 77 Q N 1.043 120.928 119.800 0.141 0.000 2.315 77 Q HA -0.088 4.252 4.340 0.001 0.000 0.289 77 Q C -0.349 175.654 176.000 0.005 0.000 1.044 77 Q CA 0.503 56.342 55.803 0.061 0.000 0.920 77 Q CB 0.194 28.980 28.738 0.080 0.000 1.214 77 Q HN 0.714 nan 8.270 nan 0.000 0.392 78 D N 1.493 121.843 120.400 -0.084 0.000 3.028 78 D HA -0.173 4.467 4.640 0.001 0.000 0.207 78 D C -0.802 175.354 176.300 -0.240 0.000 1.100 78 D CA 1.206 55.101 54.000 -0.175 0.000 0.995 78 D CB -0.560 40.186 40.800 -0.090 0.000 1.108 78 D HN 0.606 nan 8.370 nan 0.000 0.421 79 D N -0.688 119.617 120.400 -0.159 0.000 2.371 79 D HA 0.193 4.833 4.640 0.001 0.000 0.242 79 D C 0.451 176.526 176.300 -0.375 0.000 1.218 79 D CA 0.295 54.214 54.000 -0.135 0.000 0.945 79 D CB 0.219 41.011 40.800 -0.014 0.000 1.137 79 D HN 0.071 nan 8.370 nan 0.000 0.464 80 Y N 0.057 120.268 120.300 -0.150 0.000 2.341 80 Y HA 0.362 4.912 4.550 0.000 0.000 0.337 80 Y C 0.268 175.975 175.900 -0.321 0.000 1.014 80 Y CA -0.771 57.174 58.100 -0.257 0.000 1.111 80 Y CB 1.211 39.564 38.460 -0.177 0.000 1.194 80 Y HN 0.115 nan 8.280 nan 0.000 0.462 81 L N 3.833 124.751 121.223 -0.510 0.000 2.264 81 L HA 0.430 4.771 4.340 0.001 0.000 0.289 81 L C -0.464 176.199 176.870 -0.345 0.000 1.044 81 L CA -0.318 54.243 54.840 -0.465 0.000 0.807 81 L CB 0.830 42.350 42.059 -0.898 0.000 1.192 81 L HN 0.718 nan 8.230 nan 0.000 0.425 82 E N 5.082 125.233 120.200 -0.081 0.000 2.141 82 E HA 0.291 4.642 4.350 0.001 0.000 0.259 82 E C -1.564 175.077 176.600 0.069 0.000 0.883 82 E CA -0.804 55.581 56.400 -0.024 0.000 0.744 82 E CB 1.437 31.119 29.700 -0.030 0.000 1.150 82 E HN 0.498 nan 8.360 nan 0.000 0.420 83 L N 4.301 125.579 121.223 0.091 0.000 2.272 83 L HA 0.428 4.769 4.340 0.001 0.000 0.289 83 L C -0.724 176.219 176.870 0.122 0.000 1.032 83 L CA -0.019 54.912 54.840 0.152 0.000 0.810 83 L CB 1.670 43.855 42.059 0.210 0.000 1.205 83 L HN 0.375 nan 8.230 nan 0.000 0.422 84 T N 6.651 121.268 114.554 0.106 0.000 2.723 84 T HA 0.417 4.768 4.350 0.001 0.000 0.297 84 T C -0.476 174.284 174.700 0.100 0.000 0.925 84 T CA -0.013 62.139 62.100 0.086 0.000 1.030 84 T CB 0.289 69.194 68.868 0.061 0.000 0.905 84 T HN 0.459 nan 8.240 nan 0.000 0.502 85 L N 5.662 126.947 121.223 0.104 0.000 2.307 85 L HA 0.676 5.017 4.340 0.001 0.000 0.284 85 L C -1.051 175.877 176.870 0.097 0.000 1.023 85 L CA -0.519 54.392 54.840 0.117 0.000 0.810 85 L CB 0.876 43.018 42.059 0.139 0.000 1.231 85 L HN 0.591 nan 8.230 nan 0.000 0.423 86 I N 4.610 125.233 120.570 0.089 0.000 2.436 86 I HA 0.368 4.539 4.170 0.001 0.000 0.289 86 I C -0.639 175.510 176.117 0.054 0.000 1.010 86 I CA -0.562 60.778 61.300 0.066 0.000 1.098 86 I CB 1.750 39.783 38.000 0.055 0.000 1.266 86 I HN 0.552 nan 8.210 nan 0.000 0.434 87 N N 8.789 127.524 118.700 0.058 0.000 2.546 87 N HA 0.398 5.138 4.740 0.001 0.000 0.238 87 N C -2.650 172.891 175.510 0.053 0.000 0.984 87 N CA -2.154 50.933 53.050 0.062 0.000 0.935 87 N CB 1.250 39.806 38.487 0.114 0.000 1.122 87 N HN 0.175 nan 8.380 nan 0.000 0.510 88 P HA 0.092 nan 4.420 nan 0.000 0.272 88 P C 0.405 177.727 177.300 0.037 0.000 1.230 88 P CA -0.025 63.094 63.100 0.032 0.000 0.788 88 P CB 0.824 32.536 31.700 0.021 0.000 0.949 89 E N 0.170 120.389 120.200 0.031 0.000 2.265 89 E HA -0.157 4.194 4.350 0.001 0.000 0.196 89 E C 0.982 177.600 176.600 0.031 0.000 0.996 89 E CA 1.578 57.996 56.400 0.030 0.000 0.832 89 E CB -1.048 28.666 29.700 0.024 0.000 0.756 89 E HN 0.478 nan 8.360 nan 0.000 0.491 90 T N -1.443 113.128 114.554 0.029 0.000 3.113 90 T HA 0.004 4.354 4.350 0.001 0.000 0.263 90 T C 0.675 175.397 174.700 0.036 0.000 1.143 90 T CA -0.016 62.101 62.100 0.028 0.000 1.090 90 T CB -0.228 68.653 68.868 0.023 0.000 0.922 90 T HN -0.029 nan 8.240 nan 0.000 0.521 91 N N 1.889 120.616 118.700 0.046 0.000 2.463 91 N HA 0.325 5.066 4.740 0.001 0.000 0.270 91 N C 1.328 176.877 175.510 0.065 0.000 1.205 91 N CA 0.221 53.312 53.050 0.068 0.000 0.974 91 N CB 1.541 40.093 38.487 0.107 0.000 1.197 91 N HN 0.427 nan 8.380 nan 0.000 0.504 92 T N -2.855 111.742 114.554 0.070 0.000 2.971 92 T HA 0.358 4.708 4.350 0.001 0.000 0.252 92 T C 0.620 175.335 174.700 0.025 0.000 1.022 92 T CA 0.140 62.267 62.100 0.044 0.000 0.980 92 T CB 0.056 68.947 68.868 0.039 0.000 1.044 92 T HN 0.217 nan 8.240 nan 0.000 0.501 93 L N 1.348 122.579 121.223 0.013 0.000 2.323 93 L HA 0.609 4.949 4.340 0.001 0.000 0.265 93 L C 0.039 176.768 176.870 -0.234 0.000 1.012 93 L CA -1.403 53.371 54.840 -0.109 0.000 0.820 93 L CB 2.061 44.014 42.059 -0.177 0.000 1.334 93 L HN 0.122 nan 8.230 nan 0.000 0.427 94 M N 2.173 121.641 119.600 -0.221 0.000 2.238 94 M HA 0.262 4.743 4.480 0.001 0.000 0.347 94 M C -0.972 175.060 176.300 -0.446 0.000 1.173 94 M CA 0.487 55.664 55.300 -0.204 0.000 1.147 94 M CB 0.146 32.680 32.600 -0.110 0.000 1.547 94 M HN 0.560 nan 8.290 nan 0.000 0.455 95 H N 2.777 121.853 119.070 0.011 0.000 2.949 95 H HA 0.601 5.157 4.556 0.001 0.000 0.356 95 H C -0.869 174.461 175.328 0.003 0.000 1.212 95 H CA -0.733 55.310 56.048 -0.008 0.000 1.136 95 H CB 1.898 31.652 29.762 -0.013 0.000 1.869 95 H HN 0.790 nan 8.280 nan 0.000 0.556 96 N N 0.356 119.157 118.700 0.167 0.000 3.526 96 N HA 0.371 5.112 4.740 0.001 0.000 0.328 96 N C -1.481 174.135 175.510 0.177 0.000 1.601 96 N CA -0.662 52.466 53.050 0.130 0.000 0.834 96 N CB 1.924 40.444 38.487 0.055 0.000 1.983 96 N HN 0.641 nan 8.380 nan 0.000 0.579 97 I N -0.510 120.095 120.570 0.058 0.000 2.722 97 I HA 0.327 4.497 4.170 0.001 0.000 0.292 97 I C -1.968 174.009 176.117 -0.233 0.000 1.267 97 I CA -0.476 60.766 61.300 -0.097 0.000 1.036 97 I CB 1.970 39.806 38.000 -0.273 0.000 1.281 97 I HN 0.638 nan 8.210 nan 0.000 0.423 98 D N 7.188 127.363 120.400 -0.375 0.000 2.440 98 D HA 0.331 4.972 4.640 0.001 0.000 0.239 98 D C -1.545 174.507 176.300 -0.414 0.000 1.084 98 D CA -0.066 53.732 54.000 -0.337 0.000 0.843 98 D CB 0.768 41.336 40.800 -0.386 0.000 1.097 98 D HN 0.208 nan 8.370 nan 0.000 0.531 99 F N 3.088 122.906 119.950 -0.221 0.000 2.390 99 F HA 0.243 4.770 4.527 0.001 0.000 0.361 99 F C 1.921 177.631 175.800 -0.151 0.000 1.124 99 F CA -0.471 57.383 58.000 -0.243 0.000 1.149 99 F CB 0.974 39.644 39.000 -0.551 0.000 1.160 99 F HN 0.517 nan 8.300 nan 0.000 0.501 100 H N 2.050 121.136 119.070 0.028 0.000 2.489 100 H HA -0.163 4.394 4.556 0.001 0.000 0.295 100 H C 1.945 177.220 175.328 -0.090 0.000 1.082 100 H CA 0.621 56.711 56.048 0.070 0.000 1.295 100 H CB 0.395 30.303 29.762 0.244 0.000 1.380 100 H HN 0.762 nan 8.280 nan 0.000 0.548 101 A N 1.020 123.667 122.820 -0.289 0.000 2.119 101 A HA 0.247 4.568 4.320 0.001 0.000 0.216 101 A C 1.431 178.601 177.584 -0.691 0.000 1.152 101 A CA 0.584 51.999 52.037 -1.037 0.000 0.708 101 A CB -0.037 18.424 19.000 -0.900 0.000 0.805 101 A HN 0.330 nan 8.150 nan 0.000 0.460 102 A N -0.969 121.426 122.820 -0.708 0.000 2.269 102 A HA 0.625 4.946 4.320 0.001 0.000 0.319 102 A C -0.060 177.343 177.584 -0.303 0.000 1.110 102 A CA -0.178 51.407 52.037 -0.754 0.000 0.847 102 A CB 0.506 18.789 19.000 -1.196 0.000 1.161 102 A HN 0.142 nan 8.150 nan 0.000 0.497 103 T N 0.596 115.047 114.554 -0.172 0.000 2.864 103 T HA 0.665 5.015 4.350 0.001 0.000 0.310 103 T C -0.018 174.658 174.700 -0.040 0.000 1.040 103 T CA 0.497 62.551 62.100 -0.077 0.000 0.977 103 T CB 0.729 69.576 68.868 -0.036 0.000 0.976 103 T HN 2.123 nan 8.240 nan 0.000 0.459 104 G N 1.867 110.645 108.800 -0.036 0.000 2.406 104 G HA2 0.451 4.411 3.960 0.001 0.000 0.680 104 G HA3 0.451 4.411 3.960 0.001 0.000 0.680 104 G C 0.074 174.968 174.900 -0.010 0.000 1.338 104 G CA -0.260 44.834 45.100 -0.011 0.000 0.941 104 G HN 1.625 nan 8.290 nan 0.000 0.633 105 A N -0.575 122.247 122.820 0.003 0.000 2.511 105 A HA 0.095 4.416 4.320 0.001 0.000 0.297 105 A C 1.444 179.029 177.584 0.002 0.000 1.476 105 A CA 1.682 53.724 52.037 0.008 0.000 0.757 105 A CB -1.902 17.109 19.000 0.019 0.000 1.072 105 A HN 2.524 nan 8.150 nan 0.000 0.413 106 L N -3.524 117.697 121.223 -0.002 0.000 3.678 106 L HA -0.265 4.075 4.340 0.001 0.000 0.425 106 L C 1.560 178.420 176.870 -0.016 0.000 1.240 106 L CA 0.831 55.670 54.840 -0.002 0.000 0.876 106 L CB -2.034 40.031 42.059 0.009 0.000 1.766 106 L HN 2.352 nan 8.230 nan 0.000 0.917 107 G N -1.673 107.107 108.800 -0.034 0.000 2.143 107 G HA2 0.047 4.008 3.960 0.001 0.000 0.248 107 G HA3 0.047 4.008 3.960 0.001 0.000 0.248 107 G C 1.157 176.033 174.900 -0.041 0.000 0.991 107 G CA 0.640 45.704 45.100 -0.060 0.000 0.689 107 G HN 1.870 nan 8.290 nan 0.000 0.522 108 G N -1.756 107.039 108.800 -0.008 0.000 2.213 108 G HA2 0.073 4.033 3.960 0.001 0.000 0.226 108 G HA3 0.073 4.033 3.960 0.001 0.000 0.226 108 G C 2.061 176.977 174.900 0.027 0.000 0.992 108 G CA 1.076 46.201 45.100 0.043 0.000 0.632 108 G HN 1.900 nan 8.290 nan 0.000 0.511 109 G N 0.831 109.626 108.800 -0.008 0.000 2.442 109 G HA2 0.170 4.130 3.960 0.001 0.000 0.219 109 G HA3 0.170 4.130 3.960 0.001 0.000 0.219 109 G C 1.728 176.634 174.900 0.011 0.000 1.141 109 G CA 1.824 46.919 45.100 -0.008 0.000 0.763 109 G HN 1.536 nan 8.290 nan 0.000 0.554 110 G N 0.003 108.811 108.800 0.014 0.000 2.598 110 G HA2 0.115 4.076 3.960 0.001 0.000 0.215 110 G HA3 0.115 4.076 3.960 0.001 0.000 0.215 110 G C 1.395 176.309 174.900 0.023 0.000 1.131 110 G CA 0.241 45.351 45.100 0.017 0.000 0.785 110 G HN 0.448 nan 8.290 nan 0.000 0.539 111 L N 0.475 121.718 121.223 0.033 0.000 2.766 111 L HA 0.203 4.543 4.340 0.001 0.000 0.242 111 L C 1.570 178.471 176.870 0.050 0.000 1.136 111 L CA 0.690 55.555 54.840 0.042 0.000 0.933 111 L CB 0.708 42.798 42.059 0.051 0.000 1.241 111 L HN 0.221 nan 8.230 nan 0.000 0.522 112 T N -4.929 109.656 114.554 0.051 0.000 3.288 112 T HA 0.221 4.571 4.350 0.001 0.000 0.293 112 T C 0.305 175.040 174.700 0.059 0.000 1.008 112 T CA -0.423 61.716 62.100 0.064 0.000 0.929 112 T CB -0.039 68.876 68.868 0.079 0.000 1.152 112 T HN 0.057 nan 8.240 nan 0.000 0.517 113 E N 2.677 122.902 120.200 0.041 0.000 2.220 113 E HA 0.338 4.689 4.350 0.001 0.000 0.272 113 E C -0.078 176.544 176.600 0.036 0.000 1.099 113 E CA -0.180 56.239 56.400 0.030 0.000 0.907 113 E CB 0.399 30.106 29.700 0.011 0.000 1.022 113 E HN 0.701 nan 8.360 nan 0.000 0.428 114 I N 0.625 121.225 120.570 0.050 0.000 2.447 114 I HA 0.370 4.540 4.170 0.001 0.000 0.287 114 I C -0.365 175.783 176.117 0.052 0.000 1.023 114 I CA -1.024 60.309 61.300 0.055 0.000 1.083 114 I CB 1.380 39.425 38.000 0.075 0.000 1.245 114 I HN 0.161 nan 8.210 nan 0.000 0.434 115 N N 6.051 124.771 118.700 0.034 0.000 2.354 115 N HA 0.305 5.045 4.740 0.001 0.000 0.246 115 N C -2.560 172.980 175.510 0.049 0.000 1.285 115 N CA -1.019 52.048 53.050 0.027 0.000 0.925 115 N CB 0.218 38.714 38.487 0.015 0.000 1.174 115 N HN 0.445 nan 8.380 nan 0.000 0.478 116 P HA 0.010 nan 4.420 nan 0.000 0.264 116 P C 0.557 177.881 177.300 0.041 0.000 1.183 116 P CA 0.940 64.073 63.100 0.056 0.000 0.763 116 P CB 0.370 32.099 31.700 0.048 0.000 0.807 117 G N 1.325 110.150 108.800 0.041 0.000 2.157 117 G HA2 -0.217 3.743 3.960 0.001 0.000 0.248 117 G HA3 -0.217 3.743 3.960 0.001 0.000 0.248 117 G C -0.052 174.868 174.900 0.033 0.000 0.979 117 G CA -0.220 44.900 45.100 0.033 0.000 0.650 117 G HN 0.555 nan 8.290 nan 0.000 0.529 118 E N -0.223 120.002 120.200 0.040 0.000 2.263 118 E HA 0.650 5.001 4.350 0.001 0.000 0.264 118 E C 0.053 176.681 176.600 0.047 0.000 0.923 118 E CA -0.782 55.642 56.400 0.040 0.000 0.802 118 E CB 1.568 31.291 29.700 0.039 0.000 1.228 118 E HN 0.493 nan 8.360 nan 0.000 0.417 119 K N -0.498 119.929 120.400 0.045 0.000 2.480 119 K HA 0.709 5.030 4.320 0.001 0.000 0.258 119 K C -1.012 175.619 176.600 0.052 0.000 0.990 119 K CA -0.763 55.555 56.287 0.052 0.000 0.857 119 K CB 2.384 34.911 32.500 0.046 0.000 1.384 119 K HN 0.387 nan 8.250 nan 0.000 0.446 120 T N 0.427 115.017 114.554 0.061 0.000 2.868 120 T HA 0.582 4.932 4.350 0.001 0.000 0.306 120 T C -1.654 173.086 174.700 0.067 0.000 1.224 120 T CA -0.857 61.279 62.100 0.061 0.000 1.012 120 T CB 0.961 69.869 68.868 0.067 0.000 1.221 120 T HN 0.575 nan 8.240 nan 0.000 0.499 121 I N 3.589 124.196 120.570 0.062 0.000 2.447 121 I HA 0.528 4.699 4.170 0.001 0.000 0.287 121 I C -1.223 174.938 176.117 0.074 0.000 1.023 121 I CA -0.984 60.355 61.300 0.064 0.000 1.083 121 I CB 1.870 39.895 38.000 0.040 0.000 1.245 121 I HN 0.407 nan 8.210 nan 0.000 0.434 122 L N 7.202 128.486 121.223 0.102 0.000 2.346 122 L HA 0.625 4.965 4.340 0.001 0.000 0.276 122 L C -0.715 176.221 176.870 0.109 0.000 1.006 122 L CA -0.225 54.691 54.840 0.127 0.000 0.817 122 L CB 1.689 43.865 42.059 0.196 0.000 1.272 122 L HN 0.609 nan 8.230 nan 0.000 0.421 123 R N 4.539 125.097 120.500 0.098 0.000 2.480 123 R HA 0.638 4.978 4.340 0.001 0.000 0.306 123 R C -1.791 174.599 176.300 0.149 0.000 0.958 123 R CA -0.569 55.564 56.100 0.055 0.000 0.861 123 R CB 1.202 31.511 30.300 0.015 0.000 1.171 123 R HN 0.685 nan 8.270 nan 0.000 0.445 124 F N 0.888 120.829 119.950 -0.015 0.000 2.588 124 F HA 0.522 5.050 4.527 0.000 0.000 0.314 124 F C -1.137 174.636 175.800 -0.044 0.000 1.069 124 F CA -1.267 56.716 58.000 -0.028 0.000 0.931 124 F CB 1.289 40.216 39.000 -0.122 0.000 1.260 124 F HN 0.271 nan 8.300 nan 0.000 0.465 125 K N 2.305 122.738 120.400 0.054 0.000 2.276 125 K HA 0.643 4.964 4.320 0.001 0.000 0.285 125 K C -0.318 176.210 176.600 -0.120 0.000 1.062 125 K CA -0.517 55.585 56.287 -0.308 0.000 0.918 125 K CB 1.083 33.407 32.500 -0.293 0.000 1.055 125 K HN 0.928 nan 8.250 nan 0.000 0.477 126 A N 4.124 126.780 122.820 -0.274 0.000 3.026 126 A HA 0.046 4.367 4.320 0.001 0.000 0.272 126 A C 1.082 178.610 177.584 -0.093 0.000 1.782 126 A CA -0.180 51.794 52.037 -0.105 0.000 1.451 126 A CB -0.777 18.128 19.000 -0.159 0.000 1.081 126 A HN 0.927 nan 8.150 nan 0.000 0.611 127 T N -1.483 113.031 114.554 -0.065 0.000 3.055 127 T HA 0.075 4.425 4.350 0.001 0.000 0.265 127 T C 0.640 175.344 174.700 0.007 0.000 1.111 127 T CA 0.844 62.917 62.100 -0.044 0.000 1.118 127 T CB -0.159 68.690 68.868 -0.032 0.000 0.909 127 T HN 0.516 nan 8.240 nan 0.000 0.501 128 K N 2.656 123.070 120.400 0.024 0.000 2.323 128 K HA 0.436 4.756 4.320 0.001 0.000 0.259 128 K C -3.053 173.686 176.600 0.231 0.000 0.947 128 K CA -2.447 53.916 56.287 0.126 0.000 0.819 128 K CB 2.087 34.697 32.500 0.184 0.000 1.109 128 K HN 0.087 nan 8.250 nan 0.000 0.429 129 P HA 0.267 nan 4.420 nan 0.000 0.280 129 P C -0.216 177.153 177.300 0.115 0.000 1.244 129 P CA 0.013 63.271 63.100 0.263 0.000 0.784 129 P CB 1.462 33.328 31.700 0.277 0.000 0.913 130 G N 1.158 109.938 108.800 -0.034 0.000 2.337 130 G HA2 0.328 4.288 3.960 0.001 0.000 0.298 130 G HA3 0.328 4.288 3.960 0.001 0.000 0.298 130 G C -1.104 173.472 174.900 -0.539 0.000 1.335 130 G CA -0.434 44.097 45.100 -0.948 0.000 0.875 130 G HN 0.473 nan 8.290 nan 0.000 0.579 131 V N -1.963 117.502 119.914 -0.750 0.000 2.567 131 V HA 0.903 5.023 4.120 0.001 0.000 0.289 131 V C -0.533 175.281 176.094 -0.468 0.000 1.049 131 V CA -0.816 61.283 62.300 -0.334 0.000 0.969 131 V CB 0.805 32.500 31.823 -0.213 0.000 0.995 131 V HN 0.741 nan 8.190 nan 0.000 0.471 132 F N 1.644 121.558 119.950 -0.060 0.000 2.581 132 F HA 0.587 5.114 4.527 0.001 0.000 0.311 132 F C 0.072 175.864 175.800 -0.014 0.000 1.113 132 F CA -0.967 57.042 58.000 0.015 0.000 0.935 132 F CB 2.163 41.206 39.000 0.073 0.000 1.232 132 F HN 0.417 nan 8.300 nan 0.000 0.445 133 V N 3.189 123.170 119.914 0.111 0.000 2.872 133 V HA 0.017 4.138 4.120 0.001 0.000 0.307 133 V C -0.613 175.374 176.094 -0.179 0.000 1.072 133 V CA 0.099 62.314 62.300 -0.142 0.000 1.148 133 V CB 0.355 32.016 31.823 -0.271 0.000 0.954 133 V HN 0.639 nan 8.190 nan 0.000 0.490 134 Y N 3.025 123.181 120.300 -0.239 0.000 2.536 134 Y HA 0.874 5.424 4.550 0.001 0.000 0.347 134 Y C -0.518 175.201 175.900 -0.300 0.000 1.000 134 Y CA -1.481 56.360 58.100 -0.433 0.000 1.051 134 Y CB 1.475 39.526 38.460 -0.682 0.000 1.259 134 Y HN 0.861 nan 8.280 nan 0.000 0.468 135 H N -0.146 118.864 119.070 -0.100 0.000 3.003 135 H HA 0.510 5.066 4.556 0.001 0.000 0.327 135 H C -1.562 173.880 175.328 0.190 0.000 1.353 135 H CA -1.515 54.575 56.048 0.070 0.000 1.142 135 H CB 0.793 30.559 29.762 0.006 0.000 1.864 135 H HN 1.112 nan 8.280 nan 0.000 0.529 136 C N 1.603 121.212 119.300 0.515 0.000 2.605 136 C HA 0.810 5.270 4.460 0.001 0.000 0.404 136 C C 0.578 175.772 174.990 0.340 0.000 1.284 136 C CA 0.661 59.905 59.018 0.377 0.000 2.199 136 C CB -0.830 27.119 27.740 0.349 0.000 2.647 136 C HN 0.994 nan 8.230 nan 0.000 0.604 137 A N 6.323 129.234 122.820 0.152 0.000 3.277 137 A HA 0.506 4.827 4.320 0.001 0.000 0.281 137 A C -2.963 174.618 177.584 -0.004 0.000 1.179 137 A CA -0.653 51.459 52.037 0.126 0.000 0.879 137 A CB 0.206 19.318 19.000 0.187 0.000 1.374 137 A HN 0.702 nan 8.150 nan 0.000 0.590 138 P HA 0.361 nan 4.420 nan 0.000 0.276 138 P C -2.665 174.594 177.300 -0.069 0.000 1.253 138 P CA -1.046 61.956 63.100 -0.163 0.000 0.766 138 P CB 0.174 31.644 31.700 -0.384 0.000 0.845 139 P HA -0.040 nan 4.420 nan 0.000 0.261 139 P C 1.190 178.492 177.300 0.003 0.000 1.165 139 P CA 1.602 64.702 63.100 0.000 0.000 0.759 139 P CB -0.004 31.695 31.700 -0.001 0.000 0.772 140 G N 2.926 111.744 108.800 0.029 0.000 2.225 140 G HA2 -0.251 3.710 3.960 0.001 0.000 0.254 140 G HA3 -0.251 3.710 3.960 0.001 0.000 0.254 140 G C 0.463 175.413 174.900 0.083 0.000 0.988 140 G CA 0.100 45.225 45.100 0.041 0.000 0.625 140 G HN 0.494 nan 8.290 nan 0.000 0.527 141 M N 0.706 120.368 119.600 0.104 0.000 2.848 141 M HA 0.335 4.816 4.480 0.001 0.000 0.420 141 M C 1.716 178.184 176.300 0.280 0.000 1.304 141 M CA -0.064 55.382 55.300 0.243 0.000 0.844 141 M CB 0.299 33.051 32.600 0.253 0.000 1.451 141 M HN 0.042 nan 8.290 nan 0.000 0.511 142 V N 2.168 122.190 119.914 0.180 0.000 2.244 142 V HA -0.121 4.000 4.120 0.001 0.000 0.244 142 V C -0.351 175.865 176.094 0.203 0.000 1.042 142 V CA 2.117 64.515 62.300 0.164 0.000 1.006 142 V CB -1.722 30.180 31.823 0.131 0.000 0.641 142 V HN 0.237 nan 8.190 nan 0.000 0.446 143 P HA -0.203 nan 4.420 nan 0.000 0.216 143 P C 1.406 178.850 177.300 0.240 0.000 1.150 143 P CA 1.651 64.833 63.100 0.136 0.000 0.837 143 P CB -0.201 31.541 31.700 0.070 0.000 0.786 144 W N 1.001 122.390 121.300 0.147 0.000 2.335 144 W HA -0.186 4.474 4.660 0.001 0.000 0.311 144 W C 2.468 179.104 176.519 0.195 0.000 1.213 144 W CA 1.656 59.113 57.345 0.187 0.000 1.274 144 W CB -1.380 28.276 29.460 0.326 0.000 1.148 144 W HN 0.130 nan 8.180 nan 0.000 0.498 145 H N -1.464 117.619 119.070 0.021 0.000 2.389 145 H HA -0.116 4.441 4.556 0.001 0.000 0.299 145 H C 2.163 177.467 175.328 -0.040 0.000 1.081 145 H CA 1.875 57.845 56.048 -0.130 0.000 1.345 145 H CB -0.304 29.456 29.762 -0.004 0.000 1.393 145 H HN 0.014 nan 8.280 nan 0.000 0.520 146 V N 1.196 121.198 119.914 0.147 0.000 2.307 146 V HA -0.177 3.943 4.120 0.001 0.000 0.245 146 V C 2.639 178.755 176.094 0.037 0.000 1.045 146 V CA 1.600 63.943 62.300 0.073 0.000 1.024 146 V CB -0.389 31.415 31.823 -0.031 0.000 0.651 146 V HN 0.374 nan 8.190 nan 0.000 0.449 147 V N -2.738 117.219 119.914 0.071 0.000 3.573 147 V HA 0.118 4.239 4.120 0.001 0.000 0.270 147 V C 1.559 177.772 176.094 0.197 0.000 1.221 147 V CA 1.306 63.680 62.300 0.124 0.000 1.163 147 V CB -0.158 31.813 31.823 0.246 0.000 0.847 147 V HN 0.408 nan 8.190 nan 0.000 0.468 148 S N 0.863 116.609 115.700 0.077 0.000 2.605 148 S HA 0.491 4.962 4.470 0.001 0.000 0.217 148 S C 1.565 176.242 174.600 0.128 0.000 0.958 148 S CA 0.651 58.893 58.200 0.071 0.000 0.919 148 S CB 0.302 63.316 63.200 -0.310 0.000 0.780 148 S HN 1.312 nan 8.310 nan 0.000 0.507 149 G N 1.116 109.974 108.800 0.097 0.000 2.159 149 G HA2 -0.173 3.787 3.960 0.001 0.000 0.227 149 G HA3 -0.173 3.787 3.960 0.001 0.000 0.227 149 G C 0.415 175.355 174.900 0.066 0.000 0.986 149 G CA -0.369 44.776 45.100 0.075 0.000 0.651 149 G HN 0.668 nan 8.290 nan 0.000 0.523 150 G N 0.604 109.441 108.800 0.062 0.000 3.316 150 G HA2 0.529 4.490 3.960 0.001 0.000 0.255 150 G HA3 0.529 4.490 3.960 0.001 0.000 0.255 150 G C 0.105 175.241 174.900 0.393 0.000 0.880 150 G CA 0.478 45.665 45.100 0.145 0.000 1.956 150 G HN 1.395 nan 8.290 nan 0.000 0.634 151 N N -0.836 118.049 118.700 0.308 0.000 2.710 151 N HA 0.738 5.479 4.740 0.001 0.000 0.257 151 N C -0.044 175.345 175.510 -0.202 0.000 1.327 151 N CA -0.387 52.702 53.050 0.066 0.000 0.861 151 N CB 1.279 39.766 38.487 0.000 0.000 1.532 151 N HN 0.198 nan 8.380 nan 0.000 0.499 152 G N -0.691 107.608 108.800 -0.835 0.000 2.793 152 G HA2 0.907 4.868 3.960 0.001 0.000 0.248 152 G HA3 0.907 4.868 3.960 0.001 0.000 0.248 152 G C -1.727 172.631 174.900 -0.903 0.000 1.198 152 G CA -0.289 44.309 45.100 -0.838 0.000 0.865 152 G HN 1.105 nan 8.290 nan 0.000 0.534 153 A N -1.037 121.348 122.820 -0.724 0.000 2.610 153 A HA 0.785 5.105 4.320 0.001 0.000 0.291 153 A C -1.141 176.414 177.584 -0.048 0.000 1.086 153 A CA -0.080 51.761 52.037 -0.328 0.000 0.677 153 A CB 1.083 19.867 19.000 -0.359 0.000 1.278 153 A HN 1.930 nan 8.150 nan 0.000 0.414 154 I N -1.740 118.880 120.570 0.084 0.000 3.002 154 I HA 0.873 5.044 4.170 0.001 0.000 0.310 154 I C -0.725 175.414 176.117 0.037 0.000 1.087 154 I CA -1.196 60.140 61.300 0.061 0.000 1.017 154 I CB 2.249 40.332 38.000 0.138 0.000 1.226 154 I HN 0.791 nan 8.210 nan 0.000 0.443 155 M N 4.664 124.259 119.600 -0.009 0.000 2.190 155 M HA 0.535 5.015 4.480 0.001 0.000 0.312 155 M C -1.851 174.482 176.300 0.056 0.000 0.990 155 M CA -0.697 54.622 55.300 0.031 0.000 0.927 155 M CB 1.765 34.337 32.600 -0.046 0.000 1.571 155 M HN 0.534 nan 8.290 nan 0.000 0.427 156 V N 6.807 126.818 119.914 0.162 0.000 2.288 156 V HA 0.320 4.441 4.120 0.001 0.000 0.266 156 V C 0.047 176.254 176.094 0.188 0.000 1.048 156 V CA -0.571 61.805 62.300 0.127 0.000 0.842 156 V CB 0.487 32.407 31.823 0.163 0.000 1.064 156 V HN 0.828 nan 8.190 nan 0.000 0.472 157 L N 6.917 128.136 121.223 -0.008 0.000 2.439 157 L HA 0.336 4.676 4.340 0.001 0.000 0.269 157 L C -2.038 174.869 176.870 0.062 0.000 1.179 157 L CA -1.578 53.232 54.840 -0.050 0.000 0.828 157 L CB 0.845 42.728 42.059 -0.294 0.000 1.106 157 L HN 0.361 nan 8.230 nan 0.000 0.467 158 P HA 0.061 nan 4.420 nan 0.000 0.269 158 P C -0.006 177.410 177.300 0.193 0.000 1.209 158 P CA -0.123 63.043 63.100 0.110 0.000 0.776 158 P CB 0.457 32.193 31.700 0.060 0.000 0.876 159 R N 2.137 122.735 120.500 0.162 0.000 2.193 159 R HA -0.128 4.212 4.340 0.001 0.000 0.229 159 R C 1.354 177.698 176.300 0.074 0.000 1.110 159 R CA 1.171 57.342 56.100 0.118 0.000 0.988 159 R CB -0.194 30.127 30.300 0.035 0.000 0.871 159 R HN 0.643 nan 8.270 nan 0.000 0.458 160 E N 0.658 120.915 120.200 0.094 0.000 2.451 160 E HA 0.125 4.475 4.350 0.001 0.000 0.194 160 E C 0.533 177.209 176.600 0.128 0.000 1.027 160 E CA 0.466 56.931 56.400 0.108 0.000 0.914 160 E CB 0.216 29.993 29.700 0.127 0.000 1.054 160 E HN 0.242 nan 8.360 nan 0.000 0.461 161 G N 1.237 110.080 108.800 0.073 0.000 2.782 161 G HA2 -0.259 3.702 3.960 0.001 0.000 0.228 161 G HA3 -0.259 3.702 3.960 0.001 0.000 0.228 161 G C -0.442 174.383 174.900 -0.125 0.000 1.372 161 G CA -0.226 44.846 45.100 -0.047 0.000 0.862 161 G HN 0.235 nan 8.290 nan 0.000 0.547 162 L N 0.467 121.521 121.223 -0.282 0.000 2.436 162 L HA 0.647 4.988 4.340 0.001 0.000 0.265 162 L C 0.642 177.274 176.870 -0.397 0.000 1.168 162 L CA -0.429 54.202 54.840 -0.348 0.000 0.815 162 L CB 1.028 42.846 42.059 -0.403 0.000 1.109 162 L HN 0.702 nan 8.230 nan 0.000 0.462 163 H N -1.156 117.856 119.070 -0.098 0.000 2.928 163 H HA 0.283 4.839 4.556 0.001 0.000 0.371 163 H C -0.862 174.452 175.328 -0.023 0.000 1.186 163 H CA -0.941 55.059 56.048 -0.080 0.000 1.134 163 H CB 1.378 31.110 29.762 -0.050 0.000 1.824 163 H HN 0.624 nan 8.280 nan 0.000 0.554 164 D N 0.003 120.362 120.400 -0.069 0.000 2.440 164 D HA 0.095 4.735 4.640 0.001 0.000 0.269 164 D C 1.538 177.852 176.300 0.022 0.000 1.249 164 D CA -0.212 53.696 54.000 -0.153 0.000 1.055 164 D CB 0.083 40.666 40.800 -0.361 0.000 1.104 164 D HN 0.668 nan 8.370 nan 0.000 0.561 165 G N -1.199 107.613 108.800 0.019 0.000 2.559 165 G HA2 -0.178 3.782 3.960 0.001 0.000 0.216 165 G HA3 -0.178 3.782 3.960 0.001 0.000 0.216 165 G C 0.935 175.854 174.900 0.032 0.000 1.126 165 G CA 0.375 45.500 45.100 0.042 0.000 0.778 165 G HN 0.418 nan 8.290 nan 0.000 0.543 166 K N -0.819 119.594 120.400 0.023 0.000 2.413 166 K HA 0.394 4.714 4.320 0.001 0.000 0.204 166 K C 1.268 177.874 176.600 0.009 0.000 1.041 166 K CA 0.412 56.707 56.287 0.014 0.000 1.082 166 K CB 0.995 33.502 32.500 0.012 0.000 0.871 166 K HN 0.164 nan 8.250 nan 0.000 0.535 167 G N 1.252 110.065 108.800 0.022 0.000 2.157 167 G HA2 -0.247 3.713 3.960 0.001 0.000 0.248 167 G HA3 -0.247 3.713 3.960 0.001 0.000 0.248 167 G C -0.396 174.584 174.900 0.133 0.000 0.979 167 G CA -0.270 44.839 45.100 0.015 0.000 0.650 167 G HN 0.075 nan 8.290 nan 0.000 0.529 168 K N 0.792 121.242 120.400 0.084 0.000 2.298 168 K HA 0.663 4.983 4.320 0.001 0.000 0.280 168 K C 0.741 177.339 176.600 -0.003 0.000 1.032 168 K CA 0.243 56.556 56.287 0.043 0.000 0.958 168 K CB 1.060 33.541 32.500 -0.033 0.000 0.978 168 K HN 0.808 nan 8.250 nan 0.000 0.472 169 A N 3.612 126.371 122.820 -0.102 0.000 2.462 169 A HA 0.327 4.648 4.320 0.001 0.000 0.243 169 A C -0.163 177.197 177.584 -0.373 0.000 1.076 169 A CA -0.272 51.516 52.037 -0.414 0.000 0.773 169 A CB -0.026 18.783 19.000 -0.318 0.000 1.010 169 A HN 0.645 nan 8.150 nan 0.000 0.493 170 L N 2.424 123.371 121.223 -0.460 0.000 2.343 170 L HA 0.435 4.775 4.340 0.001 0.000 0.278 170 L C -0.500 176.248 176.870 -0.204 0.000 0.996 170 L CA -0.216 54.330 54.840 -0.490 0.000 0.831 170 L CB 2.177 43.749 42.059 -0.813 0.000 1.232 170 L HN 0.717 nan 8.230 nan 0.000 0.413 171 T N 1.790 116.362 114.554 0.031 0.000 2.847 171 T HA 0.422 4.773 4.350 0.001 0.000 0.291 171 T C -0.635 174.212 174.700 0.244 0.000 0.998 171 T CA -0.500 61.621 62.100 0.035 0.000 0.967 171 T CB 0.592 69.408 68.868 -0.087 0.000 0.954 171 T HN 0.300 nan 8.240 nan 0.000 0.441 172 Y N 0.742 121.184 120.300 0.237 0.000 2.301 172 Y HA 0.524 5.074 4.550 0.001 0.000 0.325 172 Y C 0.708 176.599 175.900 -0.016 0.000 1.203 172 Y CA -1.032 57.085 58.100 0.028 0.000 1.255 172 Y CB 0.609 39.030 38.460 -0.066 0.000 1.232 172 Y HN 0.420 nan 8.280 nan 0.000 0.501 173 D N 1.152 121.614 120.400 0.103 0.000 2.240 173 D HA 0.045 4.685 4.640 0.001 0.000 0.206 173 D C -0.069 176.291 176.300 0.101 0.000 0.963 173 D CA 1.049 55.083 54.000 0.057 0.000 0.863 173 D CB 0.369 41.192 40.800 0.038 0.000 0.973 173 D HN 0.559 nan 8.370 nan 0.000 0.501 174 K N 0.120 120.600 120.400 0.134 0.000 2.443 174 K HA 0.630 4.950 4.320 0.001 0.000 0.251 174 K C -1.046 175.527 176.600 -0.045 0.000 0.972 174 K CA -0.687 55.618 56.287 0.029 0.000 0.833 174 K CB 3.306 35.798 32.500 -0.014 0.000 1.317 174 K HN -0.125 nan 8.250 nan 0.000 0.441 175 I N 1.453 121.876 120.570 -0.244 0.000 2.656 175 I HA 0.440 4.611 4.170 0.001 0.000 0.292 175 I C -1.899 173.953 176.117 -0.443 0.000 1.144 175 I CA -0.694 60.419 61.300 -0.311 0.000 1.038 175 I CB 1.373 39.209 38.000 -0.273 0.000 1.244 175 I HN 0.569 nan 8.210 nan 0.000 0.420 176 Y N 6.011 126.297 120.300 -0.023 0.000 2.524 176 Y HA 0.448 4.999 4.550 0.001 0.000 0.347 176 Y C -1.293 174.609 175.900 0.003 0.000 1.005 176 Y CA -0.626 57.444 58.100 -0.051 0.000 1.025 176 Y CB 1.901 40.303 38.460 -0.097 0.000 1.275 176 Y HN 0.411 nan 8.280 nan 0.000 0.460 177 Y N 2.529 122.833 120.300 0.006 0.000 2.338 177 Y HA 0.689 5.239 4.550 0.001 0.000 0.328 177 Y C -1.593 174.221 175.900 -0.143 0.000 0.965 177 Y CA -1.865 56.199 58.100 -0.061 0.000 1.208 177 Y CB 0.877 39.310 38.460 -0.044 0.000 1.132 177 Y HN 0.356 nan 8.280 nan 0.000 0.469 178 V N 6.327 125.973 119.914 -0.447 0.000 2.333 178 V HA 0.573 4.693 4.120 0.001 0.000 0.274 178 V C 0.525 176.081 176.094 -0.897 0.000 1.028 178 V CA -0.433 61.423 62.300 -0.741 0.000 0.851 178 V CB 1.140 32.486 31.823 -0.796 0.000 1.000 178 V HN 0.985 nan 8.190 nan 0.000 0.456 179 G N 3.534 111.799 108.800 -0.890 0.000 2.319 179 G HA2 0.536 4.496 3.960 0.001 0.000 0.308 179 G HA3 0.536 4.496 3.960 0.001 0.000 0.308 179 G C -0.530 174.228 174.900 -0.237 0.000 1.117 179 G CA -0.318 44.466 45.100 -0.527 0.000 0.903 179 G HN 0.720 nan 8.290 nan 0.000 0.436 180 E N 1.425 121.569 120.200 -0.093 0.000 2.175 180 E HA 0.432 4.782 4.350 0.001 0.000 0.278 180 E C -0.785 175.784 176.600 -0.051 0.000 0.969 180 E CA -0.699 55.762 56.400 0.101 0.000 0.796 180 E CB 1.282 31.187 29.700 0.342 0.000 1.104 180 E HN 0.334 nan 8.360 nan 0.000 0.395 181 Q N 3.543 123.243 119.800 -0.166 0.000 2.321 181 Q HA 0.209 4.549 4.340 0.001 0.000 0.270 181 Q C -1.787 173.933 176.000 -0.467 0.000 1.032 181 Q CA -0.827 54.748 55.803 -0.380 0.000 0.784 181 Q CB 1.373 29.741 28.738 -0.617 0.000 1.264 181 Q HN 0.558 nan 8.270 nan 0.000 0.448 182 D N 3.364 123.541 120.400 -0.372 0.000 2.280 182 D HA 0.300 4.941 4.640 0.001 0.000 0.243 182 D C -0.782 175.271 176.300 -0.412 0.000 1.129 182 D CA -0.145 53.658 54.000 -0.328 0.000 0.848 182 D CB 0.418 41.143 40.800 -0.125 0.000 1.107 182 D HN 0.212 nan 8.370 nan 0.000 0.471 183 F N 0.996 120.802 119.950 -0.241 0.000 2.507 183 F HA 0.392 4.919 4.527 0.001 0.000 0.327 183 F C -0.379 175.175 175.800 -0.411 0.000 1.068 183 F CA -1.054 56.852 58.000 -0.155 0.000 0.965 183 F CB 1.468 40.394 39.000 -0.123 0.000 1.192 183 F HN 0.195 nan 8.300 nan 0.000 0.476 184 Y N 1.307 121.797 120.300 0.317 0.000 2.681 184 Y HA 0.491 5.042 4.550 0.001 0.000 0.347 184 Y C -0.749 175.276 175.900 0.209 0.000 1.029 184 Y CA -0.935 57.299 58.100 0.223 0.000 1.279 184 Y CB 1.106 39.667 38.460 0.169 0.000 1.096 184 Y HN 0.146 nan 8.280 nan 0.000 0.580 185 V N 4.533 124.618 119.914 0.284 0.000 2.383 185 V HA 0.377 4.497 4.120 0.001 0.000 0.275 185 V C -2.154 174.170 176.094 0.382 0.000 1.036 185 V CA -2.352 60.097 62.300 0.250 0.000 0.889 185 V CB 1.249 33.071 31.823 -0.002 0.000 0.985 185 V HN 0.405 nan 8.190 nan 0.000 0.459 186 P HA 0.261 nan 4.420 nan 0.000 0.267 186 P C -0.398 177.080 177.300 0.298 0.000 1.200 186 P CA -0.012 63.270 63.100 0.303 0.000 0.772 186 P CB 0.583 32.478 31.700 0.325 0.000 0.855 187 R N 1.281 121.875 120.500 0.157 0.000 2.803 187 R HA 0.361 4.701 4.340 0.001 0.000 0.276 187 R C 0.020 176.329 176.300 0.014 0.000 0.978 187 R CA -0.824 55.292 56.100 0.027 0.000 0.939 187 R CB 1.147 31.388 30.300 -0.098 0.000 1.179 187 R HN 0.508 nan 8.270 nan 0.000 0.472 188 D N 0.167 120.553 120.400 -0.024 0.000 2.440 188 D HA -0.005 4.635 4.640 0.001 0.000 0.269 188 D C 0.499 176.779 176.300 -0.034 0.000 1.249 188 D CA -0.309 53.677 54.000 -0.023 0.000 1.055 188 D CB 0.543 41.323 40.800 -0.033 0.000 1.104 188 D HN 0.289 nan 8.370 nan 0.000 0.561 189 E N -0.913 119.270 120.200 -0.028 0.000 2.347 189 E HA -0.074 4.277 4.350 0.001 0.000 0.196 189 E C 0.702 177.280 176.600 -0.038 0.000 1.008 189 E CA 0.601 56.984 56.400 -0.027 0.000 0.852 189 E CB -0.574 29.115 29.700 -0.019 0.000 0.783 189 E HN 0.523 nan 8.360 nan 0.000 0.505 190 N N -0.384 118.288 118.700 -0.045 0.000 2.322 190 N HA 0.134 4.874 4.740 0.001 0.000 0.194 190 N C 0.876 176.340 175.510 -0.077 0.000 1.126 190 N CA 0.484 53.503 53.050 -0.052 0.000 0.845 190 N CB 0.975 39.436 38.487 -0.043 0.000 0.976 190 N HN 0.185 nan 8.380 nan 0.000 0.475 191 G N 1.127 109.866 108.800 -0.102 0.000 2.175 191 G HA2 -0.329 3.632 3.960 0.001 0.000 0.244 191 G HA3 -0.329 3.632 3.960 0.001 0.000 0.244 191 G C 0.105 174.848 174.900 -0.262 0.000 0.982 191 G CA -0.114 44.887 45.100 -0.166 0.000 0.641 191 G HN 0.395 nan 8.290 nan 0.000 0.527 192 K N 0.352 120.641 120.400 -0.184 0.000 2.218 192 K HA 0.491 4.811 4.320 0.001 0.000 0.276 192 K C -0.004 176.494 176.600 -0.170 0.000 1.022 192 K CA -0.745 55.439 56.287 -0.173 0.000 0.946 192 K CB 0.289 32.748 32.500 -0.070 0.000 1.000 192 K HN 0.174 nan 8.250 nan 0.000 0.468 193 Y N 2.942 123.252 120.300 0.017 0.000 2.425 193 Y HA 0.025 4.576 4.550 0.001 0.000 0.331 193 Y C 0.534 176.428 175.900 -0.009 0.000 1.157 193 Y CA 0.036 58.155 58.100 0.032 0.000 1.372 193 Y CB 0.730 39.224 38.460 0.056 0.000 1.253 193 Y HN 0.380 nan 8.280 nan 0.000 0.536 194 K N 3.890 124.382 120.400 0.154 0.000 2.185 194 K HA 0.325 4.645 4.320 0.001 0.000 0.271 194 K C -0.617 175.904 176.600 -0.132 0.000 1.013 194 K CA -0.712 55.531 56.287 -0.072 0.000 0.943 194 K CB 0.846 33.241 32.500 -0.175 0.000 0.998 194 K HN 0.509 nan 8.250 nan 0.000 0.468 195 K N 1.903 122.132 120.400 -0.286 0.000 2.208 195 K HA 0.415 4.736 4.320 0.001 0.000 0.247 195 K C -1.131 175.237 176.600 -0.386 0.000 0.953 195 K CA -0.784 55.400 56.287 -0.172 0.000 0.837 195 K CB 1.301 33.764 32.500 -0.062 0.000 1.131 195 K HN 0.392 nan 8.250 nan 0.000 0.431 196 Y N -0.179 120.230 120.300 0.182 0.000 2.553 196 Y HA 0.172 4.723 4.550 0.001 0.000 0.347 196 Y C 0.547 176.602 175.900 0.259 0.000 1.019 196 Y CA -0.840 57.370 58.100 0.183 0.000 1.032 196 Y CB 2.001 40.539 38.460 0.131 0.000 1.284 196 Y HN 0.609 nan 8.280 nan 0.000 0.466 197 E N 0.979 121.349 120.200 0.284 0.000 2.479 197 E HA 0.462 4.813 4.350 0.001 0.000 0.193 197 E C -0.435 176.265 176.600 0.167 0.000 1.049 197 E CA 0.097 56.622 56.400 0.207 0.000 0.870 197 E CB 0.654 30.425 29.700 0.119 0.000 0.944 197 E HN 0.500 nan 8.360 nan 0.000 0.492 198 A N 0.509 123.343 122.820 0.024 0.000 2.589 198 A HA 0.403 4.723 4.320 0.001 0.000 0.296 198 A C -2.431 174.873 177.584 -0.466 0.000 1.062 198 A CA -1.262 50.698 52.037 -0.127 0.000 0.686 198 A CB 1.043 20.031 19.000 -0.021 0.000 1.282 198 A HN -0.187 nan 8.150 nan 0.000 0.404 199 P HA -0.109 nan 4.420 nan 0.000 0.214 199 P C 1.743 179.066 177.300 0.038 0.000 1.163 199 P CA 2.366 65.296 63.100 -0.283 0.000 0.889 199 P CB 0.180 31.858 31.700 -0.037 0.000 0.790 200 G N -0.293 108.551 108.800 0.074 0.000 2.462 200 G HA2 -0.257 3.703 3.960 0.001 0.000 0.220 200 G HA3 -0.257 3.703 3.960 0.001 0.000 0.220 200 G C 1.077 175.932 174.900 -0.076 0.000 1.121 200 G CA 0.889 46.007 45.100 0.030 0.000 0.758 200 G HN 0.186 nan 8.290 nan 0.000 0.559 201 D N 0.689 121.033 120.400 -0.094 0.000 2.218 201 D HA 0.022 4.662 4.640 0.001 0.000 0.204 201 D C 2.491 178.619 176.300 -0.286 0.000 0.976 201 D CA 1.096 55.051 54.000 -0.074 0.000 0.853 201 D CB -0.131 40.713 40.800 0.074 0.000 0.939 201 D HN 0.366 nan 8.370 nan 0.000 0.481 202 A N -0.966 121.514 122.820 -0.566 0.000 2.275 202 A HA 0.040 4.361 4.320 0.001 0.000 0.212 202 A C 1.691 179.042 177.584 -0.388 0.000 1.201 202 A CA -0.211 51.269 52.037 -0.927 0.000 0.843 202 A CB -0.538 17.822 19.000 -1.066 0.000 0.873 202 A HN 0.280 nan 8.150 nan 0.000 0.492 203 Y N 0.801 120.816 120.300 -0.475 0.000 2.049 203 Y HA -0.284 4.267 4.550 0.001 0.000 0.277 203 Y C 2.404 178.031 175.900 -0.456 0.000 1.143 203 Y CA 2.413 60.078 58.100 -0.724 0.000 1.115 203 Y CB -0.077 37.839 38.460 -0.908 0.000 0.975 203 Y HN 0.466 nan 8.280 nan 0.000 0.487 204 E N -0.080 119.915 120.200 -0.342 0.000 2.085 204 E HA -0.275 4.076 4.350 0.001 0.000 0.194 204 E C 1.626 178.075 176.600 -0.252 0.000 0.994 204 E CA 1.838 58.053 56.400 -0.309 0.000 0.801 204 E CB -0.211 29.424 29.700 -0.109 0.000 0.743 204 E HN 0.570 nan 8.360 nan 0.000 0.453 205 D N -0.413 119.894 120.400 -0.155 0.000 2.144 205 D HA -0.100 4.541 4.640 0.001 0.000 0.200 205 D C 1.907 178.173 176.300 -0.057 0.000 0.978 205 D CA 1.436 55.409 54.000 -0.044 0.000 0.833 205 D CB -0.437 40.419 40.800 0.093 0.000 0.961 205 D HN 0.181 nan 8.370 nan 0.000 0.470 206 T N 0.338 114.814 114.554 -0.130 0.000 2.857 206 T HA -0.052 4.299 4.350 0.001 0.000 0.266 206 T C 2.238 176.855 174.700 -0.139 0.000 1.048 206 T CA 0.432 62.503 62.100 -0.048 0.000 1.139 206 T CB -0.172 68.713 68.868 0.029 0.000 0.874 206 T HN -0.039 nan 8.240 nan 0.000 0.455 207 V N 1.647 121.340 119.914 -0.367 0.000 2.407 207 V HA -0.190 3.931 4.120 0.001 0.000 0.248 207 V C 2.485 178.459 176.094 -0.200 0.000 1.055 207 V CA 1.683 63.760 62.300 -0.371 0.000 1.049 207 V CB -0.517 30.941 31.823 -0.609 0.000 0.662 207 V HN 0.441 nan 8.190 nan 0.000 0.455 208 K N -0.053 120.257 120.400 -0.150 0.000 2.063 208 K HA -0.171 4.150 4.320 0.001 0.000 0.208 208 K C 1.987 178.578 176.600 -0.015 0.000 1.048 208 K CA 1.789 58.034 56.287 -0.069 0.000 0.928 208 K CB -0.189 32.286 32.500 -0.041 0.000 0.713 208 K HN 0.339 nan 8.250 nan 0.000 0.442 209 V N 1.234 121.166 119.914 0.030 0.000 2.358 209 V HA -0.241 3.879 4.120 0.001 0.000 0.246 209 V C 2.311 178.479 176.094 0.124 0.000 1.047 209 V CA 1.834 64.211 62.300 0.127 0.000 1.035 209 V CB -0.397 31.563 31.823 0.228 0.000 0.658 209 V HN 0.382 nan 8.190 nan 0.000 0.452 210 M N -0.606 118.966 119.600 -0.048 0.000 2.149 210 M HA -0.189 4.292 4.480 0.001 0.000 0.261 210 M C 2.338 178.531 176.300 -0.178 0.000 1.064 210 M CA 1.802 56.890 55.300 -0.353 0.000 1.102 210 M CB -0.458 31.902 32.600 -0.399 0.000 1.369 210 M HN 0.169 nan 8.290 nan 0.000 0.408 211 R N -0.271 120.176 120.500 -0.089 0.000 2.237 211 R HA -0.071 4.269 4.340 0.001 0.000 0.219 211 R C 2.149 178.448 176.300 -0.003 0.000 1.080 211 R CA 1.632 57.702 56.100 -0.050 0.000 0.995 211 R CB -0.514 29.758 30.300 -0.048 0.000 0.875 211 R HN 0.518 nan 8.270 nan 0.000 0.462 212 T N -1.569 113.007 114.554 0.036 0.000 3.118 212 T HA 0.039 4.390 4.350 0.001 0.000 0.260 212 T C 1.112 175.865 174.700 0.089 0.000 1.139 212 T CA 0.231 62.369 62.100 0.064 0.000 1.085 212 T CB -0.210 68.710 68.868 0.088 0.000 0.934 212 T HN 0.292 nan 8.240 nan 0.000 0.518 213 L N 0.220 121.505 121.223 0.104 0.000 4.179 213 L HA -0.145 4.195 4.340 0.001 0.000 0.418 213 L C -0.460 176.537 176.870 0.212 0.000 1.168 213 L CA 0.641 55.567 54.840 0.144 0.000 0.972 213 L CB -2.897 39.210 42.059 0.080 0.000 2.005 213 L HN 0.389 nan 8.230 nan 0.000 0.935 214 T N 0.456 115.166 114.554 0.259 0.000 2.912 214 T HA 0.445 4.796 4.350 0.001 0.000 0.326 214 T C -2.202 172.557 174.700 0.098 0.000 1.080 214 T CA -1.080 61.111 62.100 0.152 0.000 1.000 214 T CB 1.828 70.752 68.868 0.093 0.000 1.008 214 T HN -0.049 nan 8.240 nan 0.000 0.473 215 P HA 0.140 nan 4.420 nan 0.000 0.271 215 P C 1.145 178.309 177.300 -0.226 0.000 1.218 215 P CA -0.249 62.516 63.100 -0.558 0.000 0.780 215 P CB 0.730 32.077 31.700 -0.588 0.000 0.901 216 T N -1.028 113.439 114.554 -0.145 0.000 2.985 216 T HA -0.017 4.333 4.350 0.001 0.000 0.266 216 T C 0.240 174.755 174.700 -0.309 0.000 1.076 216 T CA 0.948 63.010 62.100 -0.064 0.000 1.135 216 T CB -0.574 68.403 68.868 0.181 0.000 0.890 216 T HN 0.511 nan 8.240 nan 0.000 0.480 217 H N -0.754 118.243 119.070 -0.123 0.000 2.894 217 H HA 0.700 5.256 4.556 0.001 0.000 0.367 217 H C -1.486 173.754 175.328 -0.147 0.000 1.144 217 H CA -0.851 55.142 56.048 -0.093 0.000 1.180 217 H CB 2.288 32.044 29.762 -0.009 0.000 1.758 217 H HN 0.025 nan 8.280 nan 0.000 0.541 218 V N 3.365 123.238 119.914 -0.067 0.000 2.482 218 V HA 0.539 4.659 4.120 0.001 0.000 0.295 218 V C -0.579 175.368 176.094 -0.246 0.000 1.026 218 V CA -0.777 61.417 62.300 -0.177 0.000 0.856 218 V CB 1.412 33.114 31.823 -0.202 0.000 1.001 218 V HN 0.683 nan 8.190 nan 0.000 0.424 219 V N 1.326 121.090 119.914 -0.249 0.000 3.078 219 V HA 0.788 4.908 4.120 0.001 0.000 0.311 219 V C -1.270 174.689 176.094 -0.226 0.000 1.138 219 V CA -0.821 61.317 62.300 -0.270 0.000 1.007 219 V CB 2.444 34.236 31.823 -0.051 0.000 1.045 219 V HN 0.428 nan 8.190 nan 0.000 0.432 220 F N 1.246 121.126 119.950 -0.118 0.000 2.422 220 F HA 0.571 5.098 4.527 0.001 0.000 0.333 220 F C 1.322 177.030 175.800 -0.153 0.000 1.095 220 F CA -0.627 57.275 58.000 -0.164 0.000 1.038 220 F CB 0.653 39.557 39.000 -0.159 0.000 1.156 220 F HN 0.934 nan 8.300 nan 0.000 0.483 221 N N 1.216 119.919 118.700 0.004 0.000 2.708 221 N HA -0.250 4.490 4.740 0.001 0.000 0.249 221 N C 1.014 176.525 175.510 0.001 0.000 1.097 221 N CA 0.626 53.645 53.050 -0.051 0.000 0.710 221 N CB -0.692 37.751 38.487 -0.074 0.000 1.032 221 N HN 1.165 nan 8.380 nan 0.000 0.551 222 G N -2.123 106.698 108.800 0.035 0.000 2.199 222 G HA2 -0.047 3.913 3.960 0.001 0.000 0.254 222 G HA3 -0.047 3.913 3.960 0.001 0.000 0.254 222 G C -0.021 174.952 174.900 0.121 0.000 0.982 222 G CA 0.666 45.835 45.100 0.115 0.000 0.632 222 G HN 1.326 nan 8.290 nan 0.000 0.529 223 A N -1.349 121.500 122.820 0.049 0.000 2.608 223 A HA 0.762 5.082 4.320 0.001 0.000 0.292 223 A C -0.156 177.414 177.584 -0.024 0.000 1.066 223 A CA 0.110 52.149 52.037 0.004 0.000 0.676 223 A CB 0.970 19.951 19.000 -0.033 0.000 1.277 223 A HN 1.471 nan 8.150 nan 0.000 0.413 224 V N 1.417 121.313 119.914 -0.030 0.000 2.694 224 V HA 0.363 4.484 4.120 0.001 0.000 0.306 224 V C 1.759 177.822 176.094 -0.052 0.000 1.054 224 V CA 2.067 64.339 62.300 -0.047 0.000 1.161 224 V CB 0.436 32.249 31.823 -0.016 0.000 0.916 224 V HN 2.493 nan 8.190 nan 0.000 0.490 225 G N 3.766 112.521 108.800 -0.076 0.000 2.175 225 G HA2 -0.286 3.674 3.960 0.001 0.000 0.265 225 G HA3 -0.286 3.674 3.960 0.001 0.000 0.265 225 G C 1.039 175.897 174.900 -0.070 0.000 0.979 225 G CA 0.686 45.737 45.100 -0.082 0.000 0.663 225 G HN 1.428 nan 8.290 nan 0.000 0.533 226 A N -0.491 122.298 122.820 -0.051 0.000 1.940 226 A HA 0.247 4.567 4.320 0.001 0.000 0.219 226 A C 1.945 179.493 177.584 -0.061 0.000 1.176 226 A CA 1.646 53.659 52.037 -0.040 0.000 0.631 226 A CB -0.152 18.834 19.000 -0.023 0.000 0.814 226 A HN 0.930 nan 8.150 nan 0.000 0.446 227 L N 0.861 122.038 121.223 -0.077 0.000 3.034 227 L HA 0.187 4.527 4.340 0.001 0.000 0.245 227 L C 0.409 177.178 176.870 -0.169 0.000 1.295 227 L CA -0.027 54.731 54.840 -0.136 0.000 1.068 227 L CB -0.247 41.717 42.059 -0.158 0.000 1.426 227 L HN 0.480 nan 8.230 nan 0.000 0.531 228 T N -4.543 109.916 114.554 -0.158 0.000 2.907 228 T HA 0.791 5.141 4.350 0.001 0.000 0.290 228 T C 0.735 175.412 174.700 -0.038 0.000 1.066 228 T CA 0.041 62.038 62.100 -0.172 0.000 1.012 228 T CB 2.585 71.219 68.868 -0.390 0.000 1.184 228 T HN 0.269 nan 8.240 nan 0.000 0.522 229 G N 2.303 111.131 108.800 0.047 0.000 2.574 229 G HA2 -0.390 3.570 3.960 0.001 0.000 0.301 229 G HA3 -0.390 3.570 3.960 0.001 0.000 0.301 229 G C 0.755 175.679 174.900 0.039 0.000 1.166 229 G CA 0.949 46.081 45.100 0.053 0.000 0.971 229 G HN 1.242 nan 8.290 nan 0.000 0.542 230 D N 0.938 121.356 120.400 0.030 0.000 2.309 230 D HA -0.038 4.603 4.640 0.001 0.000 0.212 230 D C 1.686 178.010 176.300 0.040 0.000 0.968 230 D CA 1.654 55.676 54.000 0.037 0.000 0.882 230 D CB -0.084 40.737 40.800 0.034 0.000 0.918 230 D HN 0.566 nan 8.370 nan 0.000 0.503 231 K N -0.214 120.192 120.400 0.010 0.000 2.506 231 K HA 0.379 4.700 4.320 0.001 0.000 0.204 231 K C -0.041 176.498 176.600 -0.102 0.000 1.045 231 K CA -0.228 56.049 56.287 -0.017 0.000 1.074 231 K CB 1.469 33.955 32.500 -0.024 0.000 0.842 231 K HN 0.112 nan 8.250 nan 0.000 0.514 232 A N 1.357 124.133 122.820 -0.073 0.000 2.546 232 A HA 0.137 4.457 4.320 0.001 0.000 0.243 232 A C 0.189 177.620 177.584 -0.256 0.000 1.063 232 A CA 0.129 52.088 52.037 -0.130 0.000 0.757 232 A CB -0.090 18.915 19.000 0.008 0.000 0.991 232 A HN 0.279 nan 8.150 nan 0.000 0.503 233 M N 1.941 121.193 119.600 -0.580 0.000 2.240 233 M HA 0.329 4.810 4.480 0.001 0.000 0.333 233 M C 0.782 176.863 176.300 -0.365 0.000 1.110 233 M CA 0.500 55.291 55.300 -0.849 0.000 1.173 233 M CB 0.801 32.262 32.600 -1.899 0.000 1.458 233 M HN 0.847 nan 8.290 nan 0.000 0.458 234 T N -0.547 113.967 114.554 -0.067 0.000 2.907 234 T HA 0.942 5.293 4.350 0.001 0.000 0.292 234 T C -0.831 173.977 174.700 0.180 0.000 1.043 234 T CA -0.865 61.294 62.100 0.099 0.000 1.003 234 T CB 2.041 70.981 68.868 0.119 0.000 1.084 234 T HN 0.884 nan 8.240 nan 0.000 0.483 235 A N 0.697 123.515 122.820 -0.005 0.000 2.515 235 A HA 1.015 5.336 4.320 0.001 0.000 0.299 235 A C -1.245 176.256 177.584 -0.137 0.000 1.179 235 A CA -0.678 51.302 52.037 -0.094 0.000 0.656 235 A CB 0.854 19.637 19.000 -0.363 0.000 1.306 235 A HN 1.842 nan 8.150 nan 0.000 0.459 236 A N -0.679 122.084 122.820 -0.095 0.000 2.469 236 A HA 0.703 5.024 4.320 0.001 0.000 0.299 236 A C -0.618 176.968 177.584 0.002 0.000 1.098 236 A CA -0.481 51.535 52.037 -0.036 0.000 0.737 236 A CB 0.959 19.966 19.000 0.013 0.000 1.312 236 A HN 1.634 nan 8.150 nan 0.000 0.414 237 V N 1.381 121.320 119.914 0.043 0.000 2.557 237 V HA 0.391 4.511 4.120 0.001 0.000 0.301 237 V C 1.564 177.691 176.094 0.054 0.000 1.026 237 V CA 2.197 64.543 62.300 0.078 0.000 1.137 237 V CB 0.176 32.042 31.823 0.072 0.000 0.917 237 V HN 2.156 nan 8.190 nan 0.000 0.484 238 G N 3.788 112.618 108.800 0.049 0.000 2.232 238 G HA2 -0.189 3.772 3.960 0.001 0.000 0.226 238 G HA3 -0.189 3.772 3.960 0.001 0.000 0.226 238 G C 0.090 175.006 174.900 0.027 0.000 0.996 238 G CA 0.037 45.151 45.100 0.023 0.000 0.626 238 G HN 0.643 nan 8.290 nan 0.000 0.509 239 E N 1.222 121.454 120.200 0.055 0.000 2.338 239 E HA 0.410 4.760 4.350 0.001 0.000 0.272 239 E C 0.055 176.675 176.600 0.032 0.000 1.029 239 E CA -0.140 56.294 56.400 0.057 0.000 0.872 239 E CB 0.627 30.373 29.700 0.076 0.000 1.015 239 E HN 0.305 nan 8.360 nan 0.000 0.417 240 K N 1.852 122.237 120.400 -0.025 0.000 2.234 240 K HA 0.357 4.677 4.320 0.001 0.000 0.282 240 K C -0.913 175.538 176.600 -0.247 0.000 1.039 240 K CA -0.429 55.737 56.287 -0.202 0.000 0.928 240 K CB 1.315 33.750 32.500 -0.109 0.000 1.039 240 K HN 0.153 nan 8.250 nan 0.000 0.470 241 V N 4.295 123.973 119.914 -0.394 0.000 2.577 241 V HA 0.256 4.376 4.120 0.001 0.000 0.303 241 V C -1.024 174.880 176.094 -0.317 0.000 1.042 241 V CA -1.001 61.191 62.300 -0.180 0.000 0.872 241 V CB 1.684 33.576 31.823 0.116 0.000 0.998 241 V HN 0.565 nan 8.190 nan 0.000 0.423 242 L N 6.344 127.403 121.223 -0.273 0.000 2.275 242 L HA 0.632 4.973 4.340 0.001 0.000 0.288 242 L C -0.535 176.307 176.870 -0.046 0.000 1.046 242 L CA 0.290 55.011 54.840 -0.198 0.000 0.805 242 L CB 0.935 42.701 42.059 -0.488 0.000 1.193 242 L HN 0.555 nan 8.230 nan 0.000 0.426 243 I N 6.074 126.691 120.570 0.078 0.000 2.354 243 I HA 0.314 4.484 4.170 0.001 0.000 0.286 243 I C -0.614 175.627 176.117 0.206 0.000 1.007 243 I CA -0.784 60.604 61.300 0.147 0.000 1.167 243 I CB 1.548 39.628 38.000 0.134 0.000 1.320 243 I HN 0.229 nan 8.210 nan 0.000 0.458 244 V N 5.776 125.803 119.914 0.188 0.000 2.465 244 V HA 0.274 4.394 4.120 0.001 0.000 0.279 244 V C -0.433 175.875 176.094 0.356 0.000 1.045 244 V CA -0.363 62.081 62.300 0.240 0.000 0.938 244 V CB 1.196 33.098 31.823 0.132 0.000 0.986 244 V HN 0.657 nan 8.190 nan 0.000 0.467 245 H N 2.567 121.794 119.070 0.263 0.000 2.759 245 H HA 0.664 5.220 4.556 0.001 0.000 0.354 245 H C -0.374 175.071 175.328 0.195 0.000 1.074 245 H CA -0.200 55.982 56.048 0.223 0.000 1.226 245 H CB 1.678 31.597 29.762 0.261 0.000 1.648 245 H HN 0.794 nan 8.280 nan 0.000 0.529 246 S N 4.610 120.508 115.700 0.329 0.000 2.570 246 S HA 0.476 4.946 4.470 0.001 0.000 0.286 246 S C -1.252 173.459 174.600 0.185 0.000 1.099 246 S CA -0.933 57.413 58.200 0.243 0.000 0.913 246 S CB 2.484 65.813 63.200 0.216 0.000 1.085 246 S HN 0.612 nan 8.310 nan 0.000 0.480 247 Q N 0.667 120.530 119.800 0.105 0.000 2.334 247 Q HA 0.501 4.841 4.340 0.001 0.000 0.249 247 Q C -0.005 175.997 176.000 0.003 0.000 0.909 247 Q CA -0.332 55.499 55.803 0.046 0.000 0.823 247 Q CB 1.732 30.497 28.738 0.046 0.000 1.353 247 Q HN 0.984 nan 8.270 nan 0.000 0.433 248 A N 3.135 125.935 122.820 -0.033 0.000 2.169 248 A HA -0.006 4.314 4.320 0.001 0.000 0.212 248 A C 1.127 178.664 177.584 -0.079 0.000 1.153 248 A CA 1.447 53.441 52.037 -0.072 0.000 0.756 248 A CB 0.150 19.076 19.000 -0.123 0.000 0.813 248 A HN 0.634 nan 8.150 nan 0.000 0.471 249 N N -1.850 116.825 118.700 -0.041 0.000 2.104 249 N HA 0.146 4.886 4.740 0.001 0.000 0.227 249 N C 0.044 175.563 175.510 0.015 0.000 1.321 249 N CA 0.003 53.041 53.050 -0.020 0.000 0.877 249 N CB 0.594 39.077 38.487 -0.007 0.000 1.117 249 N HN 0.313 nan 8.380 nan 0.000 0.486 250 R N 0.195 120.701 120.500 0.010 0.000 2.643 250 R HA 0.255 4.595 4.340 0.001 0.000 0.269 250 R C -1.547 174.738 176.300 -0.026 0.000 1.037 250 R CA -0.620 55.491 56.100 0.019 0.000 0.894 250 R CB 0.922 31.248 30.300 0.045 0.000 1.238 250 R HN 0.014 nan 8.270 nan 0.000 0.459 251 D N 1.198 121.580 120.400 -0.031 0.000 2.449 251 D HA 0.108 4.749 4.640 0.001 0.000 0.236 251 D C -0.119 176.083 176.300 -0.165 0.000 1.149 251 D CA 0.840 54.748 54.000 -0.153 0.000 0.878 251 D CB 1.423 42.223 40.800 -0.000 0.000 1.198 251 D HN 0.430 nan 8.370 nan 0.000 0.446 252 T N -0.431 113.925 114.554 -0.331 0.000 2.841 252 T HA 0.589 4.940 4.350 0.001 0.000 0.296 252 T C -1.460 173.047 174.700 -0.321 0.000 1.166 252 T CA -1.005 60.957 62.100 -0.229 0.000 1.007 252 T CB 1.076 69.860 68.868 -0.140 0.000 1.253 252 T HN 0.522 nan 8.240 nan 0.000 0.511 253 R N 1.894 122.264 120.500 -0.217 0.000 2.718 253 R HA 0.406 4.746 4.340 0.001 0.000 0.266 253 R C -3.210 172.856 176.300 -0.389 0.000 1.776 253 R CA -1.753 54.240 56.100 -0.179 0.000 1.567 253 R CB 0.755 31.091 30.300 0.060 0.000 1.336 253 R HN 0.322 nan 8.270 nan 0.000 0.619 254 P HA 0.089 nan 4.420 nan 0.000 0.272 254 P C -1.109 175.447 177.300 -1.240 0.000 1.223 254 P CA 0.004 62.496 63.100 -1.014 0.000 0.784 254 P CB 0.502 31.537 31.700 -1.108 0.000 0.923 255 H N 0.885 119.355 119.070 -0.999 0.000 3.099 255 H HA 0.470 5.026 4.556 0.001 0.000 0.342 255 H C -1.757 173.406 175.328 -0.275 0.000 1.054 255 H CA -0.846 54.827 56.048 -0.625 0.000 1.328 255 H CB 0.714 30.350 29.762 -0.211 0.000 1.876 255 H HN 0.184 nan 8.280 nan 0.000 0.495 256 L N 6.840 127.866 121.223 -0.328 0.000 2.268 256 L HA 0.405 4.746 4.340 0.001 0.000 0.289 256 L C -0.879 175.967 176.870 -0.041 0.000 1.064 256 L CA -0.128 54.741 54.840 0.048 0.000 0.824 256 L CB -0.083 41.997 42.059 0.035 0.000 1.202 256 L HN 0.624 nan 8.230 nan 0.000 0.433 257 I N 6.508 127.266 120.570 0.314 0.000 2.505 257 I HA 0.261 4.432 4.170 0.001 0.000 0.287 257 I C 1.387 177.633 176.117 0.215 0.000 1.104 257 I CA 0.857 62.364 61.300 0.346 0.000 1.387 257 I CB 0.119 38.329 38.000 0.351 0.000 1.404 257 I HN 0.912 nan 8.210 nan 0.000 0.528 258 G N 4.095 112.954 108.800 0.098 0.000 2.213 258 G HA2 -0.153 3.807 3.960 0.001 0.000 0.226 258 G HA3 -0.153 3.807 3.960 0.001 0.000 0.226 258 G C 0.281 175.248 174.900 0.111 0.000 0.992 258 G CA -0.236 44.863 45.100 -0.001 0.000 0.632 258 G HN 0.958 nan 8.290 nan 0.000 0.511 259 G N -1.334 107.447 108.800 -0.032 0.000 3.247 259 G HA2 0.770 4.730 3.960 0.001 0.000 0.226 259 G HA3 0.770 4.730 3.960 0.001 0.000 0.226 259 G C -0.926 173.424 174.900 -0.916 0.000 1.220 259 G CA -0.133 44.765 45.100 -0.337 0.000 0.875 259 G HN 0.656 nan 8.290 nan 0.000 0.606 260 H N -2.528 116.010 119.070 -0.888 0.000 2.960 260 H HA 0.537 5.094 4.556 0.001 0.000 0.323 260 H C -0.038 174.988 175.328 -0.502 0.000 1.326 260 H CA -0.182 55.594 56.048 -0.453 0.000 1.124 260 H CB 1.676 31.326 29.762 -0.187 0.000 1.853 260 H HN 0.788 nan 8.280 nan 0.000 0.536 261 G N 0.390 109.130 108.800 -0.101 0.000 2.571 261 G HA2 0.111 4.071 3.960 0.001 0.000 0.327 261 G HA3 0.111 4.071 3.960 0.001 0.000 0.327 261 G C -0.121 174.650 174.900 -0.215 0.000 1.008 261 G CA -0.366 44.485 45.100 -0.414 0.000 1.136 261 G HN 0.587 nan 8.290 nan 0.000 0.444 262 D N 1.280 121.660 120.400 -0.033 0.000 2.104 262 D HA -0.081 4.559 4.640 0.001 0.000 0.194 262 D C -0.042 175.873 176.300 -0.641 0.000 0.994 262 D CA 1.592 55.452 54.000 -0.234 0.000 0.830 262 D CB 0.079 40.824 40.800 -0.091 0.000 0.959 262 D HN 0.519 nan 8.370 nan 0.000 0.452 263 Y N -0.937 119.255 120.300 -0.181 0.000 2.391 263 Y HA 0.486 5.037 4.550 0.001 0.000 0.341 263 Y C -0.403 175.171 175.900 -0.544 0.000 0.965 263 Y CA -0.947 56.891 58.100 -0.437 0.000 1.067 263 Y CB 2.346 40.444 38.460 -0.602 0.000 1.199 263 Y HN -0.415 nan 8.280 nan 0.000 0.450 264 V N 2.629 122.244 119.914 -0.500 0.000 2.482 264 V HA 0.185 4.306 4.120 0.001 0.000 0.295 264 V C -1.009 174.876 176.094 -0.348 0.000 1.026 264 V CA -1.183 60.845 62.300 -0.454 0.000 0.856 264 V CB 1.362 32.825 31.823 -0.601 0.000 1.001 264 V HN 0.787 nan 8.190 nan 0.000 0.424 265 W N 4.101 125.404 121.300 0.004 0.000 2.081 265 W HA 0.314 4.975 4.660 0.001 0.000 0.433 265 W C 1.097 177.612 176.519 -0.008 0.000 0.876 265 W CA -0.171 57.194 57.345 0.034 0.000 1.631 265 W CB 0.454 29.977 29.460 0.105 0.000 1.757 265 W HN 0.816 nan 8.180 nan 0.000 0.298 266 A N 1.811 124.710 122.820 0.132 0.000 1.969 266 A HA -0.176 4.145 4.320 0.001 0.000 0.218 266 A C 2.124 179.790 177.584 0.136 0.000 1.169 266 A CA 2.119 54.250 52.037 0.156 0.000 0.635 266 A CB -0.535 18.573 19.000 0.179 0.000 0.810 266 A HN 0.474 nan 8.150 nan 0.000 0.445 267 T N -4.604 110.012 114.554 0.103 0.000 3.067 267 T HA 0.354 4.704 4.350 0.001 0.000 0.261 267 T C 1.475 176.144 174.700 -0.052 0.000 1.110 267 T CA 1.227 63.352 62.100 0.041 0.000 1.113 267 T CB -0.061 68.829 68.868 0.037 0.000 0.917 267 T HN 1.679 nan 8.240 nan 0.000 0.499 268 G N 1.224 110.002 108.800 -0.037 0.000 2.176 268 G HA2 -0.183 3.777 3.960 0.001 0.000 0.253 268 G HA3 -0.183 3.777 3.960 0.001 0.000 0.253 268 G C -0.134 174.428 174.900 -0.562 0.000 0.979 268 G CA 0.003 44.964 45.100 -0.231 0.000 0.641 268 G HN 0.612 nan 8.290 nan 0.000 0.530 269 K N 0.045 120.231 120.400 -0.356 0.000 2.307 269 K HA 0.581 4.902 4.320 0.001 0.000 0.263 269 K C 0.558 177.056 176.600 -0.171 0.000 0.973 269 K CA -1.132 54.912 56.287 -0.404 0.000 0.846 269 K CB 0.895 33.276 32.500 -0.199 0.000 1.100 269 K HN 0.130 nan 8.250 nan 0.000 0.438 270 F N 0.605 120.492 119.950 -0.105 0.000 2.558 270 F HA -0.056 4.472 4.527 0.001 0.000 0.298 270 F C 1.413 177.257 175.800 0.074 0.000 1.119 270 F CA 0.186 58.097 58.000 -0.148 0.000 1.451 270 F CB 0.210 39.029 39.000 -0.302 0.000 1.091 270 F HN 0.411 nan 8.300 nan 0.000 0.563 271 N N -0.380 118.450 118.700 0.217 0.000 2.467 271 N HA -0.009 4.731 4.740 0.001 0.000 0.184 271 N C 0.108 175.717 175.510 0.164 0.000 1.106 271 N CA 0.534 53.687 53.050 0.171 0.000 0.892 271 N CB -0.076 38.482 38.487 0.118 0.000 0.969 271 N HN -0.017 nan 8.380 nan 0.000 0.454 272 T N 3.424 118.093 114.554 0.193 0.000 2.738 272 T HA 0.285 4.635 4.350 0.001 0.000 0.298 272 T C -2.466 172.383 174.700 0.248 0.000 0.962 272 T CA -1.312 60.893 62.100 0.175 0.000 0.972 272 T CB 1.695 70.646 68.868 0.137 0.000 0.928 272 T HN -0.022 nan 8.240 nan 0.000 0.474 273 P HA 0.100 nan 4.420 nan 0.000 0.265 273 P C -2.341 174.965 177.300 0.009 0.000 1.187 273 P CA -1.050 62.125 63.100 0.126 0.000 0.766 273 P CB -0.316 31.423 31.700 0.064 0.000 0.820 274 P HA 0.114 nan 4.420 nan 0.000 0.275 274 P C -0.509 176.634 177.300 -0.262 0.000 1.228 274 P CA -0.029 62.755 63.100 -0.527 0.000 0.786 274 P CB 0.690 31.679 31.700 -1.185 0.000 0.927 275 D N 0.270 120.537 120.400 -0.221 0.000 2.368 275 D HA 0.218 4.858 4.640 0.001 0.000 0.240 275 D C 0.259 176.428 176.300 -0.218 0.000 1.169 275 D CA 0.172 54.079 54.000 -0.155 0.000 0.906 275 D CB 0.698 41.442 40.800 -0.093 0.000 1.187 275 D HN 0.189 nan 8.370 nan 0.000 0.435 276 V N -2.387 117.413 119.914 -0.191 0.000 2.914 276 V HA 0.447 4.567 4.120 0.001 0.000 0.314 276 V C -0.410 175.553 176.094 -0.219 0.000 1.084 276 V CA -0.960 61.170 62.300 -0.283 0.000 0.963 276 V CB 2.069 33.705 31.823 -0.312 0.000 1.025 276 V HN 0.510 nan 8.190 nan 0.000 0.432 277 D N 0.268 120.511 120.400 -0.262 0.000 2.800 277 D HA -0.135 4.505 4.640 0.001 0.000 0.232 277 D C 0.171 176.429 176.300 -0.070 0.000 1.137 277 D CA 1.009 54.891 54.000 -0.196 0.000 0.718 277 D CB -0.685 40.001 40.800 -0.192 0.000 1.084 277 D HN 0.806 nan 8.370 nan 0.000 0.432 278 Q N 0.193 119.978 119.800 -0.025 0.000 2.332 278 Q HA 0.110 4.451 4.340 0.001 0.000 0.263 278 Q C 1.776 177.952 176.000 0.292 0.000 0.979 278 Q CA 0.261 56.140 55.803 0.127 0.000 0.885 278 Q CB 0.973 29.782 28.738 0.118 0.000 1.218 278 Q HN 0.597 nan 8.270 nan 0.000 0.405 279 E N 0.981 121.352 120.200 0.284 0.000 2.075 279 E HA 0.025 4.376 4.350 0.001 0.000 0.190 279 E C -0.293 176.457 176.600 0.251 0.000 0.969 279 E CA 0.581 57.132 56.400 0.251 0.000 0.815 279 E CB 0.357 30.189 29.700 0.220 0.000 0.776 279 E HN 0.345 nan 8.360 nan 0.000 0.457 280 T N 1.153 115.862 114.554 0.258 0.000 3.011 280 T HA 0.374 4.724 4.350 0.001 0.000 0.303 280 T C -1.485 173.334 174.700 0.198 0.000 0.997 280 T CA -0.873 61.266 62.100 0.065 0.000 1.007 280 T CB 0.773 69.634 68.868 -0.012 0.000 1.017 280 T HN 0.354 nan 8.240 nan 0.000 0.443 281 W N 2.364 123.703 121.300 0.065 0.000 2.594 281 W HA 0.877 5.537 4.660 0.001 0.000 0.365 281 W C -1.166 175.437 176.519 0.140 0.000 1.196 281 W CA -1.442 55.954 57.345 0.085 0.000 1.258 281 W CB 0.627 30.122 29.460 0.058 0.000 1.405 281 W HN 0.505 nan 8.180 nan 0.000 0.640 282 F N 1.953 122.018 119.950 0.193 0.000 2.539 282 F HA 0.604 5.131 4.527 0.001 0.000 0.318 282 F C -1.202 174.655 175.800 0.094 0.000 1.135 282 F CA -1.627 56.411 58.000 0.063 0.000 0.915 282 F CB 0.960 39.988 39.000 0.047 0.000 1.176 282 F HN 0.244 nan 8.300 nan 0.000 0.440 283 I N 8.454 128.682 120.570 -0.571 0.000 2.410 283 I HA 0.359 4.529 4.170 0.001 0.000 0.286 283 I C -2.317 173.408 176.117 -0.654 0.000 1.009 283 I CA -2.121 58.943 61.300 -0.394 0.000 1.111 283 I CB 1.895 39.791 38.000 -0.175 0.000 1.262 283 I HN 0.366 nan 8.210 nan 0.000 0.443 284 P HA 0.100 nan 4.420 nan 0.000 0.275 284 P C 0.212 177.442 177.300 -0.116 0.000 1.228 284 P CA -0.116 62.839 63.100 -0.241 0.000 0.786 284 P CB 0.718 32.434 31.700 0.027 0.000 0.927 285 G N 0.787 109.548 108.800 -0.066 0.000 2.224 285 G HA2 0.267 4.227 3.960 0.001 0.000 0.239 285 G HA3 0.267 4.227 3.960 0.001 0.000 0.239 285 G C 1.029 175.950 174.900 0.035 0.000 1.240 285 G CA 0.390 45.484 45.100 -0.011 0.000 0.896 285 G HN 0.910 nan 8.290 nan 0.000 0.496 286 G N -0.188 108.647 108.800 0.059 0.000 2.131 286 G HA2 0.281 4.241 3.960 0.001 0.000 0.223 286 G HA3 0.281 4.241 3.960 0.001 0.000 0.223 286 G C 0.319 175.355 174.900 0.226 0.000 0.990 286 G CA 0.725 45.930 45.100 0.175 0.000 0.671 286 G HN 2.139 nan 8.290 nan 0.000 0.521 287 A N -1.278 121.608 122.820 0.109 0.000 2.593 287 A HA 1.113 5.433 4.320 0.001 0.000 0.290 287 A C -0.145 177.468 177.584 0.049 0.000 1.126 287 A CA 0.210 52.301 52.037 0.091 0.000 0.695 287 A CB 1.238 20.263 19.000 0.043 0.000 1.290 287 A HN 2.093 nan 8.150 nan 0.000 0.414 288 A N -0.510 122.319 122.820 0.014 0.000 2.380 288 A HA 0.931 5.251 4.320 0.001 0.000 0.315 288 A C 0.121 177.711 177.584 0.010 0.000 1.101 288 A CA -0.070 51.986 52.037 0.031 0.000 0.771 288 A CB 1.536 20.532 19.000 -0.007 0.000 1.287 288 A HN 2.191 nan 8.150 nan 0.000 0.436 289 G N -1.030 107.834 108.800 0.108 0.000 2.730 289 G HA2 0.836 4.797 3.960 0.001 0.000 0.289 289 G HA3 0.836 4.797 3.960 0.001 0.000 0.289 289 G C -0.877 174.152 174.900 0.215 0.000 1.341 289 G CA -0.103 45.083 45.100 0.143 0.000 0.932 289 G HN 1.821 nan 8.290 nan 0.000 0.481 290 A N -1.063 121.913 122.820 0.260 0.000 2.488 290 A HA 0.909 5.230 4.320 0.001 0.000 0.298 290 A C -0.505 177.270 177.584 0.317 0.000 1.044 290 A CA -0.002 52.227 52.037 0.321 0.000 0.693 290 A CB 1.603 20.806 19.000 0.340 0.000 1.272 290 A HN 2.147 nan 8.150 nan 0.000 0.402 291 A N 1.206 124.143 122.820 0.196 0.000 2.343 291 A HA 0.769 5.089 4.320 0.001 0.000 0.316 291 A C -1.323 176.370 177.584 0.181 0.000 1.104 291 A CA -0.385 51.633 52.037 -0.033 0.000 0.768 291 A CB 0.745 19.481 19.000 -0.441 0.000 1.213 291 A HN 1.415 nan 8.150 nan 0.000 0.456 292 F N 2.664 122.664 119.950 0.083 0.000 2.427 292 F HA 0.675 5.202 4.527 0.001 0.000 0.346 292 F C -1.166 174.718 175.800 0.139 0.000 1.120 292 F CA -0.538 57.567 58.000 0.175 0.000 1.033 292 F CB 1.237 40.422 39.000 0.309 0.000 1.126 292 F HN 0.586 nan 8.300 nan 0.000 0.462 293 Y N 3.593 123.779 120.300 -0.189 0.000 2.470 293 Y HA 0.433 4.984 4.550 0.001 0.000 0.341 293 Y C -1.005 174.700 175.900 -0.324 0.000 1.021 293 Y CA -1.082 56.881 58.100 -0.228 0.000 1.025 293 Y CB 1.952 40.149 38.460 -0.438 0.000 1.266 293 Y HN 0.512 nan 8.280 nan 0.000 0.448 294 T N 7.241 121.333 114.554 -0.770 0.000 2.753 294 T HA 0.354 4.705 4.350 0.001 0.000 0.297 294 T C -0.564 173.521 174.700 -1.025 0.000 0.981 294 T CA -0.222 61.506 62.100 -0.620 0.000 0.956 294 T CB -0.499 68.224 68.868 -0.242 0.000 0.936 294 T HN 0.367 nan 8.240 nan 0.000 0.463 295 F N 2.696 122.292 119.950 -0.590 0.000 2.578 295 F HA 0.085 4.612 4.527 0.001 0.000 0.376 295 F C 1.887 177.564 175.800 -0.205 0.000 1.085 295 F CA 0.264 58.045 58.000 -0.364 0.000 1.260 295 F CB 0.741 39.631 39.000 -0.184 0.000 1.095 295 F HN 0.547 nan 8.300 nan 0.000 0.573 296 Q N 1.430 121.277 119.800 0.077 0.000 2.280 296 Q HA 0.162 4.503 4.340 0.001 0.000 0.244 296 Q C -0.219 175.812 176.000 0.053 0.000 0.847 296 Q CA 0.174 55.998 55.803 0.035 0.000 0.945 296 Q CB 1.247 29.978 28.738 -0.012 0.000 1.115 296 Q HN 0.606 nan 8.270 nan 0.000 0.513 297 Q N 1.243 121.163 119.800 0.199 0.000 2.397 297 Q HA 0.473 4.813 4.340 0.001 0.000 0.275 297 Q C -2.538 173.680 176.000 0.363 0.000 1.090 297 Q CA -1.841 54.040 55.803 0.130 0.000 0.809 297 Q CB 2.771 31.500 28.738 -0.015 0.000 1.362 297 Q HN -0.025 nan 8.270 nan 0.000 0.431 298 P HA 0.554 nan 4.420 nan 0.000 0.279 298 P C -0.016 177.524 177.300 0.399 0.000 1.276 298 P CA 0.217 63.525 63.100 0.347 0.000 0.801 298 P CB 1.141 33.012 31.700 0.285 0.000 1.127 299 G N -0.621 108.356 108.800 0.295 0.000 2.373 299 G HA2 -0.055 3.906 3.960 0.001 0.000 0.634 299 G HA3 -0.055 3.906 3.960 0.001 0.000 0.634 299 G C -1.161 173.879 174.900 0.233 0.000 1.267 299 G CA -0.732 44.489 45.100 0.202 0.000 1.008 299 G HN 0.494 nan 8.290 nan 0.000 0.497 300 I N 0.925 121.563 120.570 0.114 0.000 2.371 300 I HA 0.432 4.603 4.170 0.001 0.000 0.290 300 I C -0.365 175.826 176.117 0.123 0.000 1.028 300 I CA -0.469 60.904 61.300 0.121 0.000 1.345 300 I CB 0.696 38.673 38.000 -0.037 0.000 1.407 300 I HN 0.374 nan 8.210 nan 0.000 0.501 301 Y N 4.421 124.832 120.300 0.186 0.000 2.420 301 Y HA 0.667 5.218 4.550 0.001 0.000 0.334 301 Y C 0.424 176.506 175.900 0.304 0.000 1.094 301 Y CA -0.909 57.353 58.100 0.270 0.000 1.126 301 Y CB 1.716 40.410 38.460 0.390 0.000 1.217 301 Y HN 0.565 nan 8.280 nan 0.000 0.462 302 A N 2.503 125.598 122.820 0.459 0.000 2.324 302 A HA 0.605 4.925 4.320 0.001 0.000 0.330 302 A C -2.031 175.887 177.584 0.557 0.000 1.165 302 A CA -0.589 51.765 52.037 0.527 0.000 0.813 302 A CB 0.430 19.713 19.000 0.472 0.000 1.197 302 A HN 0.715 nan 8.150 nan 0.000 0.484 303 Y N 2.574 123.117 120.300 0.404 0.000 2.326 303 Y HA 0.537 5.087 4.550 0.001 0.000 0.331 303 Y C -0.493 175.587 175.900 0.299 0.000 0.962 303 Y CA -0.684 57.617 58.100 0.335 0.000 1.167 303 Y CB 1.681 40.376 38.460 0.392 0.000 1.148 303 Y HN 0.904 nan 8.280 nan 0.000 0.463 304 V N 3.113 122.907 119.914 -0.201 0.000 3.078 304 V HA 0.552 4.672 4.120 0.001 0.000 0.311 304 V C -1.027 174.952 176.094 -0.192 0.000 1.138 304 V CA -1.190 61.042 62.300 -0.114 0.000 1.007 304 V CB 1.958 33.628 31.823 -0.255 0.000 1.045 304 V HN 0.837 nan 8.190 nan 0.000 0.432 305 N N 1.836 120.492 118.700 -0.072 0.000 2.431 305 N HA 0.094 4.834 4.740 0.001 0.000 0.265 305 N C 0.311 175.720 175.510 -0.169 0.000 1.184 305 N CA 0.211 53.186 53.050 -0.125 0.000 0.943 305 N CB 0.245 38.668 38.487 -0.106 0.000 1.080 305 N HN 0.969 nan 8.380 nan 0.000 0.477 306 H N 3.248 122.201 119.070 -0.194 0.000 2.592 306 H HA 0.072 4.629 4.556 0.001 0.000 0.291 306 H C -0.327 174.933 175.328 -0.113 0.000 1.052 306 H CA -0.082 55.863 56.048 -0.172 0.000 1.175 306 H CB -0.121 29.511 29.762 -0.216 0.000 1.378 306 H HN 0.520 nan 8.280 nan 0.000 0.576 307 N N 1.581 120.277 118.700 -0.006 0.000 2.415 307 N HA -0.022 4.718 4.740 0.001 0.000 0.250 307 N C 1.137 176.585 175.510 -0.104 0.000 1.127 307 N CA -0.116 52.922 53.050 -0.020 0.000 0.945 307 N CB 0.377 38.853 38.487 -0.019 0.000 1.196 307 N HN 0.375 nan 8.380 nan 0.000 0.499 308 L N 3.803 124.969 121.223 -0.095 0.000 2.275 308 L HA -0.100 4.241 4.340 0.001 0.000 0.215 308 L C 1.935 178.801 176.870 -0.006 0.000 1.119 308 L CA 0.724 55.514 54.840 -0.083 0.000 0.790 308 L CB -0.111 41.941 42.059 -0.011 0.000 0.919 308 L HN 0.577 nan 8.230 nan 0.000 0.443 309 I N -0.169 120.388 120.570 -0.021 0.000 2.202 309 I HA -0.257 3.913 4.170 0.001 0.000 0.242 309 I C 2.403 178.475 176.117 -0.076 0.000 1.091 309 I CA 1.353 62.640 61.300 -0.022 0.000 1.368 309 I CB -0.303 37.684 38.000 -0.022 0.000 1.058 309 I HN 0.253 nan 8.210 nan 0.000 0.410 310 E N 1.087 121.220 120.200 -0.112 0.000 2.085 310 E HA -0.224 4.126 4.350 0.001 0.000 0.194 310 E C 2.340 178.780 176.600 -0.267 0.000 0.994 310 E CA 1.361 57.661 56.400 -0.165 0.000 0.801 310 E CB -0.215 29.397 29.700 -0.147 0.000 0.743 310 E HN 0.535 nan 8.360 nan 0.000 0.453 311 A N 0.398 123.003 122.820 -0.358 0.000 1.873 311 A HA -0.105 4.216 4.320 0.001 0.000 0.215 311 A C 1.723 178.919 177.584 -0.647 0.000 1.186 311 A CA 1.197 52.849 52.037 -0.642 0.000 0.616 311 A CB -0.416 18.008 19.000 -0.960 0.000 0.823 311 A HN 0.230 nan 8.150 nan 0.000 0.442 312 F N -1.669 118.205 119.950 -0.127 0.000 2.724 312 F HA 0.198 4.726 4.527 0.001 0.000 0.306 312 F C 2.229 177.980 175.800 -0.082 0.000 1.100 312 F CA 0.072 58.016 58.000 -0.094 0.000 1.255 312 F CB 0.601 39.553 39.000 -0.081 0.000 1.072 312 F HN 0.092 nan 8.300 nan 0.000 0.589 313 E N 0.149 120.375 120.200 0.043 0.000 2.244 313 E HA 0.192 4.542 4.350 0.001 0.000 0.196 313 E C 2.005 178.565 176.600 -0.065 0.000 0.939 313 E CA 0.677 57.075 56.400 -0.004 0.000 0.884 313 E CB 0.257 29.949 29.700 -0.014 0.000 0.850 313 E HN 0.365 nan 8.360 nan 0.000 0.481 314 L N -1.032 120.123 121.223 -0.112 0.000 2.556 314 L HA 0.307 4.648 4.340 0.001 0.000 0.226 314 L C 1.315 178.097 176.870 -0.148 0.000 1.089 314 L CA 0.639 55.389 54.840 -0.150 0.000 0.864 314 L CB 0.513 42.478 42.059 -0.158 0.000 1.067 314 L HN 0.246 nan 8.230 nan 0.000 0.477 315 G N -0.006 108.677 108.800 -0.194 0.000 2.227 315 G HA2 -0.148 3.813 3.960 0.001 0.000 0.168 315 G HA3 -0.148 3.813 3.960 0.001 0.000 0.168 315 G C 0.391 175.035 174.900 -0.427 0.000 1.006 315 G CA -0.165 44.802 45.100 -0.221 0.000 0.684 315 G HN 0.269 nan 8.290 nan 0.000 0.489 316 A N 0.304 122.777 122.820 -0.577 0.000 3.091 316 A HA 0.855 5.175 4.320 0.001 0.000 0.264 316 A C 0.656 177.682 177.584 -0.931 0.000 1.673 316 A CA 1.059 52.464 52.037 -1.053 0.000 1.362 316 A CB -0.607 17.911 19.000 -0.804 0.000 1.137 316 A HN 1.989 nan 8.150 nan 0.000 0.617 317 A N 0.466 122.913 122.820 -0.621 0.000 2.427 317 A HA 0.830 5.151 4.320 0.001 0.000 0.298 317 A C -0.166 177.493 177.584 0.124 0.000 1.036 317 A CA 0.161 52.107 52.037 -0.151 0.000 0.701 317 A CB 1.127 19.949 19.000 -0.296 0.000 1.250 317 A HN 1.649 nan 8.150 nan 0.000 0.412 318 A N 1.534 124.576 122.820 0.369 0.000 2.387 318 A HA 0.892 5.212 4.320 0.001 0.000 0.303 318 A C -0.630 177.084 177.584 0.218 0.000 1.145 318 A CA -0.548 51.601 52.037 0.187 0.000 0.801 318 A CB 0.907 20.008 19.000 0.167 0.000 1.342 318 A HN 0.958 nan 8.150 nan 0.000 0.440 319 H N -1.171 117.913 119.070 0.023 0.000 2.622 319 H HA 0.564 5.120 4.556 0.001 0.000 0.363 319 H C -1.712 173.532 175.328 -0.141 0.000 1.151 319 H CA -0.414 55.675 56.048 0.067 0.000 1.184 319 H CB 1.903 31.708 29.762 0.071 0.000 1.643 319 H HN 0.508 nan 8.280 nan 0.000 0.531 320 F N 1.528 121.605 119.950 0.211 0.000 2.458 320 F HA 0.339 4.867 4.527 0.001 0.000 0.336 320 F C 0.042 175.889 175.800 0.078 0.000 1.114 320 F CA -0.759 57.269 58.000 0.046 0.000 0.987 320 F CB 1.527 40.525 39.000 -0.003 0.000 1.130 320 F HN 0.202 nan 8.300 nan 0.000 0.458 321 K N 3.308 123.801 120.400 0.154 0.000 2.293 321 K HA 0.627 4.948 4.320 0.001 0.000 0.267 321 K C -1.335 175.297 176.600 0.054 0.000 1.010 321 K CA -0.626 55.732 56.287 0.117 0.000 0.875 321 K CB 2.012 34.557 32.500 0.076 0.000 1.106 321 K HN 0.323 nan 8.250 nan 0.000 0.450 322 V N 2.800 122.754 119.914 0.068 0.000 2.487 322 V HA 0.240 4.360 4.120 0.001 0.000 0.298 322 V C 0.298 176.425 176.094 0.055 0.000 1.028 322 V CA -0.887 61.390 62.300 -0.039 0.000 0.860 322 V CB 1.635 33.372 31.823 -0.144 0.000 0.991 322 V HN 0.898 nan 8.190 nan 0.000 0.427 323 T N 1.365 115.936 114.554 0.029 0.000 2.902 323 T HA 0.911 5.262 4.350 0.001 0.000 0.280 323 T C 0.288 175.033 174.700 0.074 0.000 0.992 323 T CA 0.189 62.325 62.100 0.061 0.000 1.015 323 T CB 1.777 70.673 68.868 0.047 0.000 1.044 323 T HN 1.769 nan 8.240 nan 0.000 0.520 324 G N 0.055 108.909 108.800 0.090 0.000 2.334 324 G HA2 0.166 4.127 3.960 0.001 0.000 0.315 324 G HA3 0.166 4.127 3.960 0.001 0.000 0.315 324 G C -1.426 173.548 174.900 0.123 0.000 1.284 324 G CA -0.818 44.338 45.100 0.093 0.000 0.985 324 G HN 0.965 nan 8.290 nan 0.000 0.504 325 E N 0.121 120.389 120.200 0.113 0.000 2.227 325 E HA 0.286 4.636 4.350 0.001 0.000 0.282 325 E C -0.116 176.590 176.600 0.177 0.000 1.015 325 E CA -0.841 55.641 56.400 0.138 0.000 0.823 325 E CB 0.779 30.535 29.700 0.093 0.000 1.081 325 E HN 0.540 nan 8.360 nan 0.000 0.396 326 W N 5.074 126.406 121.300 0.053 0.000 2.193 326 W HA 0.035 4.695 4.660 0.001 0.000 0.338 326 W C -0.434 176.117 176.519 0.053 0.000 1.310 326 W CA -0.015 57.364 57.345 0.057 0.000 1.243 326 W CB 0.752 30.238 29.460 0.044 0.000 1.165 326 W HN 0.486 nan 8.180 nan 0.000 0.566 327 N N 4.331 122.560 118.700 -0.786 0.000 2.558 327 N HA 0.034 4.775 4.740 0.001 0.000 0.242 327 N C 0.259 175.467 175.510 -0.504 0.000 0.979 327 N CA -0.083 52.681 53.050 -0.477 0.000 0.931 327 N CB 0.590 38.855 38.487 -0.370 0.000 1.122 327 N HN 0.386 nan 8.380 nan 0.000 0.508 328 D N 1.481 121.825 120.400 -0.093 0.000 2.317 328 D HA -0.128 4.513 4.640 0.001 0.000 0.211 328 D C 0.704 177.028 176.300 0.041 0.000 0.966 328 D CA 0.602 54.665 54.000 0.105 0.000 0.876 328 D CB 0.511 41.428 40.800 0.196 0.000 0.927 328 D HN 0.615 nan 8.370 nan 0.000 0.519 329 D N 0.813 121.202 120.400 -0.018 0.000 2.097 329 D HA -0.081 4.559 4.640 0.001 0.000 0.197 329 D C 2.304 178.590 176.300 -0.024 0.000 0.984 329 D CA 0.644 54.637 54.000 -0.012 0.000 0.826 329 D CB -0.093 40.694 40.800 -0.021 0.000 0.973 329 D HN 0.150 nan 8.370 nan 0.000 0.460 330 L N -1.081 120.094 121.223 -0.080 0.000 2.093 330 L HA 0.053 4.393 4.340 0.001 0.000 0.208 330 L C 1.258 178.112 176.870 -0.027 0.000 1.085 330 L CA 0.513 55.310 54.840 -0.071 0.000 0.755 330 L CB -0.069 41.912 42.059 -0.130 0.000 0.904 330 L HN 0.164 nan 8.230 nan 0.000 0.435 331 M N -1.450 118.137 119.600 -0.021 0.000 2.365 331 M HA 0.318 4.799 4.480 0.001 0.000 0.288 331 M C -1.538 174.962 176.300 0.334 0.000 1.152 331 M CA -0.132 55.257 55.300 0.148 0.000 0.948 331 M CB 2.460 35.191 32.600 0.217 0.000 1.729 331 M HN -0.280 nan 8.290 nan 0.000 0.487 332 T N 1.479 116.200 114.554 0.278 0.000 2.982 332 T HA 0.342 4.692 4.350 0.001 0.000 0.321 332 T C -1.509 173.282 174.700 0.152 0.000 1.229 332 T CA -0.355 61.907 62.100 0.270 0.000 1.044 332 T CB 1.834 70.823 68.868 0.202 0.000 1.184 332 T HN 0.649 nan 8.240 nan 0.000 0.477 333 S N 3.277 119.033 115.700 0.094 0.000 2.416 333 S HA 0.253 4.724 4.470 0.001 0.000 0.302 333 S C 1.476 176.097 174.600 0.034 0.000 1.120 333 S CA -0.615 57.608 58.200 0.039 0.000 1.067 333 S CB -0.194 62.997 63.200 -0.014 0.000 1.057 333 S HN 0.535 nan 8.310 nan 0.000 0.518 334 V N 5.168 125.105 119.914 0.039 0.000 2.358 334 V HA 0.055 4.176 4.120 0.001 0.000 0.246 334 V C 0.718 176.823 176.094 0.018 0.000 1.047 334 V CA 1.125 63.444 62.300 0.032 0.000 1.035 334 V CB -0.398 31.445 31.823 0.033 0.000 0.658 334 V HN 0.727 nan 8.190 nan 0.000 0.452 335 L N 0.152 121.383 121.223 0.013 0.000 2.404 335 L HA 0.774 5.114 4.340 0.001 0.000 0.272 335 L C -0.042 176.826 176.870 -0.003 0.000 0.980 335 L CA -0.500 54.342 54.840 0.004 0.000 0.836 335 L CB 1.049 43.111 42.059 0.005 0.000 1.238 335 L HN 0.053 nan 8.230 nan 0.000 0.408 336 A N 5.722 128.535 122.820 -0.011 0.000 2.425 336 A HA 0.607 4.927 4.320 0.001 0.000 0.242 336 A C -2.228 175.346 177.584 -0.017 0.000 1.077 336 A CA -1.001 51.024 52.037 -0.020 0.000 0.781 336 A CB -0.740 18.242 19.000 -0.029 0.000 1.020 336 A HN 0.673 nan 8.150 nan 0.000 0.494 337 P HA 0.082 nan 4.420 nan 0.000 0.257 337 P C -0.467 176.824 177.300 -0.016 0.000 1.162 337 P CA 1.060 64.149 63.100 -0.018 0.000 0.762 337 P CB 0.152 31.838 31.700 -0.023 0.000 0.753 338 S N 1.315 117.008 115.700 -0.012 0.000 2.565 338 S HA 0.632 5.103 4.470 0.001 0.000 0.274 338 S C 0.131 174.726 174.600 -0.009 0.000 1.144 338 S CA -0.719 57.475 58.200 -0.011 0.000 0.849 338 S CB 0.900 64.094 63.200 -0.010 0.000 1.103 338 S HN 0.513 nan 8.310 nan 0.000 0.455 339 G N 0.000 108.795 108.800 -0.008 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925