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 2ppd_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WAVVSGMNGA 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 VLAPSGT 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 0.000 177.603 177.584 0.032 0.000 1.274 4 A CA 0.000 52.075 52.037 0.063 0.000 0.836 4 A CB 0.000 19.065 19.000 0.109 0.000 0.831 5 T N -0.202 114.355 114.554 0.004 0.000 2.874 5 T HA 0.614 4.964 4.350 -0.000 0.000 0.281 5 T C 1.529 176.204 174.700 -0.042 0.000 0.994 5 T CA 0.255 62.348 62.100 -0.012 0.000 1.015 5 T CB 1.387 70.247 68.868 -0.012 0.000 1.028 5 T HN 2.024 nan 8.240 nan 0.000 0.523 6 A N 1.010 123.803 122.820 -0.044 0.000 1.948 6 A HA 0.072 4.392 4.320 -0.000 0.000 0.220 6 A C 2.583 180.123 177.584 -0.072 0.000 1.177 6 A CA 2.036 54.033 52.037 -0.067 0.000 0.636 6 A CB -1.539 17.432 19.000 -0.048 0.000 0.815 6 A HN 1.221 nan 8.150 nan 0.000 0.449 7 A N -0.385 122.405 122.820 -0.051 0.000 1.898 7 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 7 A C 1.907 179.459 177.584 -0.053 0.000 1.181 7 A CA 1.570 53.579 52.037 -0.046 0.000 0.620 7 A CB -0.485 18.496 19.000 -0.031 0.000 0.819 7 A HN 0.611 nan 8.150 nan 0.000 0.442 8 E N -0.251 119.920 120.200 -0.048 0.000 2.110 8 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 8 E C 1.799 178.351 176.600 -0.079 0.000 0.988 8 E CA 1.226 57.599 56.400 -0.044 0.000 0.804 8 E CB -0.271 29.417 29.700 -0.020 0.000 0.745 8 E HN 0.705 nan 8.360 nan 0.000 0.458 9 I N 0.914 121.403 120.570 -0.135 0.000 2.315 9 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 9 I C 2.458 178.457 176.117 -0.198 0.000 1.117 9 I CA 0.779 61.925 61.300 -0.258 0.000 1.404 9 I CB -0.246 37.492 38.000 -0.438 0.000 1.071 9 I HN 0.080 nan 8.210 nan 0.000 0.419 10 A N 0.746 123.483 122.820 -0.139 0.000 1.972 10 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 10 A C 2.440 179.976 177.584 -0.081 0.000 1.169 10 A CA 1.772 53.747 52.037 -0.104 0.000 0.635 10 A CB -0.632 18.322 19.000 -0.078 0.000 0.810 10 A HN 0.437 nan 8.150 nan 0.000 0.446 11 A N -0.717 122.060 122.820 -0.071 0.000 2.119 11 A HA 0.358 4.678 4.320 -0.000 0.000 0.216 11 A C 0.979 178.534 177.584 -0.048 0.000 1.152 11 A CA -0.072 51.934 52.037 -0.051 0.000 0.708 11 A CB -0.368 18.608 19.000 -0.039 0.000 0.805 11 A HN 0.444 nan 8.150 nan 0.000 0.460 12 L N 0.974 122.161 121.223 -0.060 0.000 2.461 12 L HA 0.195 4.535 4.340 -0.000 0.000 0.272 12 L C -2.128 174.715 176.870 -0.045 0.000 1.197 12 L CA -1.801 53.013 54.840 -0.044 0.000 0.836 12 L CB 0.042 42.075 42.059 -0.044 0.000 1.105 12 L HN 0.075 nan 8.230 nan 0.000 0.477 13 P HA 0.175 nan 4.420 nan 0.000 0.269 13 P C -0.924 176.348 177.300 -0.046 0.000 1.215 13 P CA -0.284 62.794 63.100 -0.036 0.000 0.780 13 P CB 0.564 32.247 31.700 -0.028 0.000 0.898 14 R N 1.161 121.628 120.500 -0.056 0.000 2.589 14 R HA 0.490 4.830 4.340 -0.000 0.000 0.293 14 R C -0.359 175.893 176.300 -0.081 0.000 0.963 14 R CA -0.468 55.588 56.100 -0.073 0.000 0.905 14 R CB 1.253 31.507 30.300 -0.078 0.000 1.144 14 R HN 0.422 nan 8.270 nan 0.000 0.459 15 Q N 2.115 121.848 119.800 -0.112 0.000 2.309 15 Q HA 0.316 4.656 4.340 -0.000 0.000 0.270 15 Q C -1.280 174.593 176.000 -0.211 0.000 1.023 15 Q CA -1.005 54.720 55.803 -0.130 0.000 0.758 15 Q CB 1.326 30.001 28.738 -0.105 0.000 1.247 15 Q HN 0.195 nan 8.270 nan 0.000 0.455 16 K N 2.961 123.252 120.400 -0.181 0.000 2.276 16 K HA 0.356 4.676 4.320 -0.000 0.000 0.285 16 K C -1.567 174.888 176.600 -0.242 0.000 1.062 16 K CA -0.255 55.901 56.287 -0.218 0.000 0.918 16 K CB 1.015 33.434 32.500 -0.135 0.000 1.055 16 K HN 0.369 nan 8.250 nan 0.000 0.477 17 V N 4.220 123.902 119.914 -0.387 0.000 2.435 17 V HA 0.296 4.416 4.120 -0.000 0.000 0.290 17 V C -0.379 175.607 176.094 -0.180 0.000 1.030 17 V CA -0.894 61.189 62.300 -0.362 0.000 0.881 17 V CB 1.456 32.863 31.823 -0.694 0.000 0.983 17 V HN 0.723 nan 8.190 nan 0.000 0.445 18 E N 3.795 123.948 120.200 -0.079 0.000 2.152 18 E HA 0.438 4.788 4.350 -0.000 0.000 0.285 18 E C -0.477 176.171 176.600 0.081 0.000 1.043 18 E CA -0.067 56.342 56.400 0.015 0.000 0.839 18 E CB 0.934 30.651 29.700 0.028 0.000 1.069 18 E HN 0.494 nan 8.360 nan 0.000 0.399 19 L N 2.948 124.255 121.223 0.141 0.000 2.452 19 L HA 0.277 4.617 4.340 -0.000 0.000 0.267 19 L C 0.140 177.132 176.870 0.202 0.000 1.188 19 L CA -0.439 54.529 54.840 0.214 0.000 0.821 19 L CB 0.403 42.587 42.059 0.208 0.000 1.102 19 L HN 0.343 nan 8.230 nan 0.000 0.470 20 V N -1.751 118.313 119.914 0.251 0.000 2.960 20 V HA 0.520 4.640 4.120 -0.000 0.000 0.315 20 V C -0.695 175.543 176.094 0.241 0.000 1.087 20 V CA -1.086 61.346 62.300 0.220 0.000 0.982 20 V CB 1.997 33.953 31.823 0.220 0.000 1.039 20 V HN 0.543 nan 8.190 nan 0.000 0.437 21 D N 3.191 123.730 120.400 0.232 0.000 2.389 21 D HA 0.393 5.033 4.640 -0.000 0.000 0.247 21 D C -2.501 173.967 176.300 0.281 0.000 1.128 21 D CA -1.117 53.021 54.000 0.231 0.000 0.884 21 D CB 1.093 42.011 40.800 0.196 0.000 1.194 21 D HN 0.519 nan 8.370 nan 0.000 0.441 22 P HA 0.051 nan 4.420 nan 0.000 0.268 22 P C -1.868 175.423 177.300 -0.015 0.000 1.208 22 P CA -0.837 62.320 63.100 0.095 0.000 0.777 22 P CB 0.187 31.883 31.700 -0.006 0.000 0.875 23 P HA 0.063 nan 4.420 nan 0.000 0.253 23 P C -0.275 176.934 177.300 -0.151 0.000 1.260 23 P CA 0.265 63.208 63.100 -0.262 0.000 0.800 23 P CB 0.083 31.526 31.700 -0.429 0.000 1.162 24 F N 0.001 120.055 119.950 0.174 0.000 2.403 24 F HA 0.261 4.788 4.527 0.000 0.000 0.320 24 F C 1.107 176.984 175.800 0.129 0.000 1.176 24 F CA -0.471 57.612 58.000 0.139 0.000 1.206 24 F CB 0.421 39.488 39.000 0.112 0.000 1.235 24 F HN -0.358 nan 8.300 nan 0.000 0.565 25 V N 0.581 120.662 119.914 0.278 0.000 2.709 25 V HA 0.195 4.315 4.120 -0.000 0.000 0.308 25 V C -0.125 176.076 176.094 0.179 0.000 1.062 25 V CA -1.096 61.296 62.300 0.153 0.000 0.901 25 V CB 1.564 33.419 31.823 0.053 0.000 1.003 25 V HN 0.814 nan 8.190 nan 0.000 0.425 26 H N 2.884 122.096 119.070 0.236 0.000 2.929 26 H HA 0.440 4.996 4.556 -0.000 0.000 0.358 26 H C 0.268 175.773 175.328 0.294 0.000 1.111 26 H CA 0.019 56.205 56.048 0.230 0.000 1.409 26 H CB 0.898 30.797 29.762 0.227 0.000 1.373 26 H HN 0.804 nan 8.280 nan 0.000 0.610 27 A N 3.712 126.751 122.820 0.365 0.000 2.565 27 A HA 0.127 4.447 4.320 -0.000 0.000 0.237 27 A C 0.173 177.982 177.584 0.376 0.000 1.053 27 A CA 0.501 52.679 52.037 0.236 0.000 0.755 27 A CB -0.407 18.679 19.000 0.143 0.000 0.980 27 A HN 1.034 nan 8.150 nan 0.000 0.506 28 H N -0.304 118.855 119.070 0.149 0.000 2.981 28 H HA 0.676 5.232 4.556 -0.000 0.000 0.327 28 H C -0.886 174.513 175.328 0.118 0.000 1.342 28 H CA -0.281 55.865 56.048 0.163 0.000 1.123 28 H CB 0.721 30.556 29.762 0.122 0.000 1.851 28 H HN 0.751 nan 8.280 nan 0.000 0.531 29 S N 0.063 115.897 115.700 0.224 0.000 2.608 29 S HA 0.226 4.696 4.470 -0.000 0.000 0.291 29 S C 0.671 175.439 174.600 0.279 0.000 1.146 29 S CA -0.761 57.509 58.200 0.116 0.000 1.043 29 S CB 2.807 66.055 63.200 0.079 0.000 1.037 29 S HN 0.735 nan 8.310 nan 0.000 0.520 30 Q N 0.430 120.287 119.800 0.096 0.000 2.062 30 Q HA 0.115 4.454 4.340 -0.000 0.000 0.196 30 Q C -0.003 176.116 176.000 0.199 0.000 0.967 30 Q CA 0.828 56.694 55.803 0.106 0.000 0.832 30 Q CB -0.042 28.575 28.738 -0.202 0.000 0.899 30 Q HN 0.619 nan 8.270 nan 0.000 0.442 31 V N 1.781 121.720 119.914 0.042 0.000 2.461 31 V HA 0.297 4.417 4.120 -0.000 0.000 0.275 31 V C -0.029 175.959 176.094 -0.177 0.000 1.047 31 V CA -0.701 61.579 62.300 -0.033 0.000 0.955 31 V CB 0.964 32.753 31.823 -0.057 0.000 0.988 31 V HN 0.253 nan 8.190 nan 0.000 0.471 32 A N 5.038 127.597 122.820 -0.435 0.000 2.546 32 A HA 0.190 4.510 4.320 -0.000 0.000 0.243 32 A C 0.500 177.915 177.584 -0.282 0.000 1.063 32 A CA -0.110 51.514 52.037 -0.687 0.000 0.757 32 A CB -0.064 18.568 19.000 -0.613 0.000 0.991 32 A HN 0.846 nan 8.150 nan 0.000 0.503 33 E N 2.297 122.375 120.200 -0.204 0.000 2.001 33 E HA 0.452 4.802 4.350 -0.000 0.000 0.279 33 E C 0.758 177.309 176.600 -0.081 0.000 1.045 33 E CA 0.504 56.843 56.400 -0.101 0.000 0.833 33 E CB 0.388 30.055 29.700 -0.056 0.000 1.077 33 E HN 1.305 nan 8.360 nan 0.000 0.397 34 G N 2.730 111.487 108.800 -0.071 0.000 2.660 34 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 34 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 34 G C 0.282 175.151 174.900 -0.050 0.000 1.345 34 G CA -0.701 44.368 45.100 -0.050 0.000 0.877 34 G HN 0.689 nan 8.290 nan 0.000 0.549 35 G N -0.168 108.614 108.800 -0.030 0.000 2.563 35 G HA2 0.663 4.623 3.960 -0.000 0.000 0.283 35 G HA3 0.663 4.623 3.960 -0.000 0.000 0.283 35 G C -2.158 172.739 174.900 -0.006 0.000 1.309 35 G CA -0.229 44.860 45.100 -0.017 0.000 1.022 35 G HN 0.703 nan 8.290 nan 0.000 0.501 36 P HA 0.124 nan 4.420 nan 0.000 0.263 36 P C -0.419 176.917 177.300 0.061 0.000 1.175 36 P CA 0.568 63.696 63.100 0.046 0.000 0.761 36 P CB 0.419 32.167 31.700 0.081 0.000 0.794 37 K N 0.598 121.040 120.400 0.070 0.000 2.433 37 K HA 0.617 4.937 4.320 -0.000 0.000 0.252 37 K C -1.276 175.374 176.600 0.084 0.000 1.015 37 K CA -1.169 55.150 56.287 0.054 0.000 0.860 37 K CB 1.143 33.650 32.500 0.012 0.000 1.359 37 K HN -0.032 nan 8.250 nan 0.000 0.452 38 V N 1.948 121.875 119.914 0.021 0.000 2.334 38 V HA 0.159 4.279 4.120 -0.000 0.000 0.267 38 V C -0.463 175.584 176.094 -0.078 0.000 1.040 38 V CA -0.757 61.538 62.300 -0.009 0.000 0.866 38 V CB 1.103 32.883 31.823 -0.072 0.000 1.019 38 V HN 0.466 nan 8.190 nan 0.000 0.468 39 V N 5.345 125.197 119.914 -0.103 0.000 2.370 39 V HA 0.380 4.500 4.120 -0.000 0.000 0.279 39 V C 0.145 176.014 176.094 -0.376 0.000 1.029 39 V CA -0.644 61.514 62.300 -0.238 0.000 0.870 39 V CB 1.300 33.023 31.823 -0.166 0.000 0.984 39 V HN 0.878 nan 8.190 nan 0.000 0.451 40 E N 4.635 124.539 120.200 -0.494 0.000 2.151 40 E HA 0.631 4.981 4.350 -0.000 0.000 0.275 40 E C -1.419 174.819 176.600 -0.604 0.000 0.936 40 E CA -0.271 55.898 56.400 -0.385 0.000 0.777 40 E CB 1.729 31.297 29.700 -0.219 0.000 1.108 40 E HN 0.547 nan 8.360 nan 0.000 0.401 41 F N 0.494 120.404 119.950 -0.067 0.000 2.577 41 F HA 0.453 4.980 4.527 -0.000 0.000 0.318 41 F C 0.189 175.975 175.800 -0.024 0.000 1.065 41 F CA -0.778 57.189 58.000 -0.055 0.000 0.929 41 F CB 2.416 41.384 39.000 -0.052 0.000 1.237 41 F HN 0.150 nan 8.300 nan 0.000 0.468 42 T N 3.483 118.147 114.554 0.184 0.000 2.848 42 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 42 T C -0.649 174.125 174.700 0.123 0.000 0.995 42 T CA -0.662 61.511 62.100 0.121 0.000 0.970 42 T CB 1.247 70.160 68.868 0.074 0.000 0.976 42 T HN 0.409 nan 8.240 nan 0.000 0.441 43 M N 2.706 122.374 119.600 0.112 0.000 2.393 43 M HA 0.506 4.986 4.480 -0.000 0.000 0.299 43 M C -1.116 175.259 176.300 0.125 0.000 1.103 43 M CA -1.032 54.341 55.300 0.123 0.000 0.910 43 M CB 2.591 35.269 32.600 0.130 0.000 1.659 43 M HN 0.238 nan 8.290 nan 0.000 0.445 44 V N 4.033 124.013 119.914 0.109 0.000 2.394 44 V HA 0.445 4.565 4.120 -0.000 0.000 0.282 44 V C -0.067 176.066 176.094 0.065 0.000 1.031 44 V CA -0.608 61.740 62.300 0.081 0.000 0.881 44 V CB 1.606 33.465 31.823 0.060 0.000 0.982 44 V HN 0.684 nan 8.190 nan 0.000 0.451 45 I N 4.740 125.320 120.570 0.017 0.000 2.441 45 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 45 I C 0.223 176.275 176.117 -0.108 0.000 1.049 45 I CA 0.030 61.262 61.300 -0.113 0.000 1.381 45 I CB 0.643 38.479 38.000 -0.273 0.000 1.409 45 I HN 0.514 nan 8.210 nan 0.000 0.523 46 E N 6.329 126.456 120.200 -0.122 0.000 2.165 46 E HA 0.306 4.656 4.350 -0.000 0.000 0.266 46 E C -0.948 175.589 176.600 -0.104 0.000 0.889 46 E CA -0.598 55.757 56.400 -0.075 0.000 0.756 46 E CB 1.705 31.388 29.700 -0.027 0.000 1.131 46 E HN 0.484 nan 8.360 nan 0.000 0.411 47 E N 3.003 123.169 120.200 -0.057 0.000 2.152 47 E HA 0.185 4.535 4.350 -0.000 0.000 0.285 47 E C -0.192 176.416 176.600 0.014 0.000 1.043 47 E CA -0.135 56.254 56.400 -0.019 0.000 0.839 47 E CB 0.683 30.408 29.700 0.042 0.000 1.069 47 E HN 0.293 nan 8.360 nan 0.000 0.399 48 K N 1.864 122.268 120.400 0.007 0.000 2.527 48 K HA 0.398 4.718 4.320 -0.000 0.000 0.260 48 K C -0.941 175.640 176.600 -0.032 0.000 0.937 48 K CA -1.079 55.209 56.287 0.003 0.000 0.826 48 K CB 1.696 34.186 32.500 -0.016 0.000 1.359 48 K HN 0.040 nan 8.250 nan 0.000 0.434 49 K N 2.800 123.158 120.400 -0.069 0.000 2.379 49 K HA 0.246 4.566 4.320 -0.000 0.000 0.284 49 K C 0.109 176.619 176.600 -0.152 0.000 1.044 49 K CA -0.240 55.932 56.287 -0.192 0.000 0.974 49 K CB 0.219 32.587 32.500 -0.220 0.000 0.962 49 K HN 0.610 nan 8.250 nan 0.000 0.474 50 I N -1.028 119.427 120.570 -0.191 0.000 2.740 50 I HA 0.460 4.630 4.170 -0.000 0.000 0.303 50 I C -0.603 175.384 176.117 -0.216 0.000 1.044 50 I CA -1.310 59.890 61.300 -0.167 0.000 1.064 50 I CB 1.856 39.774 38.000 -0.137 0.000 1.249 50 I HN 0.077 nan 8.210 nan 0.000 0.433 51 V N 5.463 125.274 119.914 -0.172 0.000 2.427 51 V HA 0.302 4.422 4.120 -0.000 0.000 0.286 51 V C 0.862 176.837 176.094 -0.200 0.000 1.034 51 V CA -0.328 61.863 62.300 -0.182 0.000 0.893 51 V CB 1.456 33.209 31.823 -0.118 0.000 0.982 51 V HN 0.834 nan 8.190 nan 0.000 0.452 52 I N 0.351 120.754 120.570 -0.278 0.000 4.082 52 I HA 0.480 4.650 4.170 -0.000 0.000 0.337 52 I C 0.019 176.040 176.117 -0.160 0.000 1.352 52 I CA -0.136 60.992 61.300 -0.287 0.000 1.097 52 I CB 0.638 38.284 38.000 -0.589 0.000 1.048 52 I HN 0.668 nan 8.210 nan 0.000 0.393 53 D N -1.311 119.018 120.400 -0.117 0.000 2.643 53 D HA 0.196 4.836 4.640 -0.000 0.000 0.283 53 D C -0.225 176.061 176.300 -0.023 0.000 1.242 53 D CA -0.547 53.437 54.000 -0.027 0.000 0.863 53 D CB 0.612 41.448 40.800 0.060 0.000 1.382 53 D HN -0.221 nan 8.370 nan 0.000 0.444 54 D N -0.491 119.908 120.400 -0.002 0.000 2.264 54 D HA 0.063 4.703 4.640 -0.000 0.000 0.208 54 D C 1.780 178.083 176.300 0.005 0.000 0.966 54 D CA 1.478 55.477 54.000 -0.002 0.000 0.864 54 D CB -0.243 40.559 40.800 0.004 0.000 0.933 54 D HN 0.507 nan 8.370 nan 0.000 0.499 55 A N -0.349 122.484 122.820 0.021 0.000 2.119 55 A HA 0.343 4.663 4.320 -0.000 0.000 0.216 55 A C 1.868 179.461 177.584 0.016 0.000 1.152 55 A CA 1.322 53.379 52.037 0.033 0.000 0.708 55 A CB -0.165 18.881 19.000 0.078 0.000 0.805 55 A HN 0.271 nan 8.150 nan 0.000 0.460 56 G N -1.856 106.937 108.800 -0.012 0.000 2.144 56 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 56 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 56 G C 0.284 175.147 174.900 -0.062 0.000 0.988 56 G CA 0.153 45.231 45.100 -0.036 0.000 0.659 56 G HN 0.576 nan 8.290 nan 0.000 0.522 57 T N 1.698 116.206 114.554 -0.075 0.000 2.908 57 T HA 0.369 4.719 4.350 -0.000 0.000 0.301 57 T C 0.389 174.944 174.700 -0.242 0.000 1.019 57 T CA 0.747 62.758 62.100 -0.149 0.000 1.152 57 T CB 0.902 69.600 68.868 -0.283 0.000 0.966 57 T HN 0.474 nan 8.240 nan 0.000 0.540 58 E N 1.591 121.666 120.200 -0.209 0.000 2.202 58 E HA 0.596 4.946 4.350 -0.000 0.000 0.272 58 E C -0.886 175.542 176.600 -0.288 0.000 0.951 58 E CA -0.868 55.383 56.400 -0.248 0.000 0.813 58 E CB 1.906 31.488 29.700 -0.197 0.000 1.151 58 E HN 0.240 nan 8.360 nan 0.000 0.398 59 V N 2.490 122.185 119.914 -0.364 0.000 2.656 59 V HA 0.118 4.238 4.120 -0.000 0.000 0.307 59 V C -0.552 175.377 176.094 -0.274 0.000 1.051 59 V CA -0.845 61.263 62.300 -0.319 0.000 0.893 59 V CB 1.819 33.290 31.823 -0.587 0.000 0.999 59 V HN 0.702 nan 8.190 nan 0.000 0.426 60 H N 3.744 122.784 119.070 -0.050 0.000 3.157 60 H HA 0.392 4.948 4.556 -0.000 0.000 0.260 60 H C 0.449 175.728 175.328 -0.083 0.000 1.232 60 H CA 0.218 56.246 56.048 -0.032 0.000 1.488 60 H CB 0.813 30.595 29.762 0.034 0.000 1.548 60 H HN 0.771 nan 8.280 nan 0.000 0.487 61 A N 4.160 126.960 122.820 -0.033 0.000 2.322 61 A HA 0.472 4.792 4.320 -0.000 0.000 0.269 61 A C 0.375 177.911 177.584 -0.080 0.000 1.094 61 A CA -0.482 51.528 52.037 -0.045 0.000 0.807 61 A CB 0.538 19.518 19.000 -0.033 0.000 1.047 61 A HN 0.701 nan 8.150 nan 0.000 0.487 62 M N 1.789 121.307 119.600 -0.136 0.000 2.078 62 M HA 0.517 4.997 4.480 -0.000 0.000 0.320 62 M C -0.329 175.808 176.300 -0.271 0.000 0.969 62 M CA -0.005 55.155 55.300 -0.234 0.000 0.929 62 M CB 1.847 34.283 32.600 -0.273 0.000 1.504 62 M HN 0.727 nan 8.290 nan 0.000 0.419 63 A N 3.360 126.021 122.820 -0.265 0.000 2.332 63 A HA 0.758 5.078 4.320 -0.000 0.000 0.300 63 A C -1.053 176.445 177.584 -0.143 0.000 1.153 63 A CA -0.556 51.389 52.037 -0.154 0.000 0.764 63 A CB 0.530 19.503 19.000 -0.045 0.000 1.174 63 A HN 0.672 nan 8.150 nan 0.000 0.467 64 F N 2.335 122.281 119.950 -0.007 0.000 2.571 64 F HA 0.140 4.667 4.527 -0.000 0.000 0.384 64 F C 1.483 177.314 175.800 0.052 0.000 1.058 64 F CA 1.319 59.338 58.000 0.031 0.000 1.200 64 F CB 0.180 39.261 39.000 0.137 0.000 1.077 64 F HN 0.855 nan 8.300 nan 0.000 0.558 65 N N 1.996 120.831 118.700 0.226 0.000 2.778 65 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 65 N C 1.012 176.590 175.510 0.112 0.000 1.069 65 N CA 1.470 54.614 53.050 0.158 0.000 0.831 65 N CB -1.104 37.490 38.487 0.177 0.000 1.142 65 N HN 1.128 nan 8.380 nan 0.000 0.573 66 G N -2.607 106.242 108.800 0.080 0.000 2.179 66 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 66 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 66 G C 0.128 175.061 174.900 0.055 0.000 0.977 66 G CA 1.415 46.543 45.100 0.048 0.000 0.641 66 G HN 1.397 nan 8.290 nan 0.000 0.533 67 T N -2.559 112.048 114.554 0.087 0.000 2.924 67 T HA 0.730 5.080 4.350 -0.000 0.000 0.291 67 T C -0.596 174.154 174.700 0.085 0.000 1.045 67 T CA -0.522 61.627 62.100 0.082 0.000 1.015 67 T CB 3.003 71.931 68.868 0.100 0.000 1.103 67 T HN 0.823 nan 8.240 nan 0.000 0.496 68 V N 3.943 123.892 119.914 0.059 0.000 2.376 68 V HA 0.474 4.594 4.120 -0.000 0.000 0.287 68 V C -2.089 174.002 176.094 -0.005 0.000 1.015 68 V CA -1.877 60.452 62.300 0.047 0.000 0.834 68 V CB 1.337 33.210 31.823 0.084 0.000 1.001 68 V HN 0.843 nan 8.190 nan 0.000 0.428 69 P HA 0.218 nan 4.420 nan 0.000 0.274 69 P C 0.398 177.766 177.300 0.115 0.000 1.256 69 P CA 0.023 63.124 63.100 0.001 0.000 0.795 69 P CB 0.882 32.538 31.700 -0.074 0.000 1.038 70 G N 0.759 109.673 108.800 0.190 0.000 2.664 70 G HA2 0.246 4.206 3.960 -0.000 0.000 0.242 70 G HA3 0.246 4.206 3.960 -0.000 0.000 0.242 70 G C -2.257 172.827 174.900 0.307 0.000 1.225 70 G CA -0.795 44.489 45.100 0.306 0.000 0.849 70 G HN 0.425 nan 8.290 nan 0.000 0.581 71 P HA 0.119 nan 4.420 nan 0.000 0.272 71 P C -0.391 177.025 177.300 0.194 0.000 1.223 71 P CA -0.567 62.691 63.100 0.264 0.000 0.784 71 P CB 1.149 32.976 31.700 0.212 0.000 0.923 72 L N 3.013 124.289 121.223 0.089 0.000 2.313 72 L HA 0.255 4.595 4.340 -0.000 0.000 0.282 72 L C 0.241 177.080 176.870 -0.051 0.000 1.092 72 L CA 0.160 54.909 54.840 -0.151 0.000 0.831 72 L CB -0.212 41.654 42.059 -0.323 0.000 1.159 72 L HN 0.290 nan 8.230 nan 0.000 0.442 73 M N 5.136 124.656 119.600 -0.134 0.000 2.209 73 M HA 0.423 4.903 4.480 -0.000 0.000 0.355 73 M C -0.889 175.371 176.300 -0.068 0.000 1.171 73 M CA -0.546 54.581 55.300 -0.289 0.000 1.069 73 M CB 1.568 33.595 32.600 -0.955 0.000 1.622 73 M HN 0.270 nan 8.290 nan 0.000 0.459 74 V N 4.658 124.715 119.914 0.237 0.000 2.409 74 V HA 0.693 4.813 4.120 -0.000 0.000 0.291 74 V C -0.189 176.023 176.094 0.197 0.000 1.020 74 V CA -0.696 61.615 62.300 0.019 0.000 0.848 74 V CB 1.552 33.130 31.823 -0.409 0.000 0.990 74 V HN 0.759 nan 8.190 nan 0.000 0.430 75 V N 2.001 121.934 119.914 0.031 0.000 3.156 75 V HA 0.746 4.866 4.120 -0.000 0.000 0.310 75 V C -0.956 175.042 176.094 -0.160 0.000 1.234 75 V CA -0.855 61.469 62.300 0.039 0.000 1.065 75 V CB 2.277 34.136 31.823 0.058 0.000 1.088 75 V HN 0.823 nan 8.190 nan 0.000 0.451 76 H N -0.335 118.765 119.070 0.050 0.000 2.651 76 H HA 0.549 5.104 4.556 -0.000 0.000 0.353 76 H C -0.181 175.152 175.328 0.009 0.000 1.178 76 H CA -0.328 55.745 56.048 0.042 0.000 1.224 76 H CB 1.184 30.967 29.762 0.036 0.000 1.702 76 H HN 0.892 nan 8.280 nan 0.000 0.550 77 Q N 1.217 121.106 119.800 0.148 0.000 2.283 77 Q HA -0.112 4.228 4.340 -0.000 0.000 0.301 77 Q C -0.360 175.645 176.000 0.008 0.000 1.063 77 Q CA 0.680 56.524 55.803 0.068 0.000 0.952 77 Q CB 0.129 28.920 28.738 0.088 0.000 1.166 77 Q HN 0.724 nan 8.270 nan 0.000 0.381 78 D N 1.587 121.937 120.400 -0.083 0.000 2.911 78 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 78 D C -0.801 175.349 176.300 -0.251 0.000 1.041 78 D CA 1.072 54.966 54.000 -0.177 0.000 1.013 78 D CB -0.596 40.150 40.800 -0.090 0.000 1.093 78 D HN 0.603 nan 8.370 nan 0.000 0.431 79 D N -0.617 119.687 120.400 -0.161 0.000 2.361 79 D HA 0.181 4.821 4.640 -0.000 0.000 0.239 79 D C 0.366 176.454 176.300 -0.353 0.000 1.200 79 D CA 0.375 54.299 54.000 -0.127 0.000 0.915 79 D CB 0.217 41.006 40.800 -0.018 0.000 1.170 79 D HN 0.071 nan 8.370 nan 0.000 0.444 80 Y N 0.164 120.370 120.300 -0.156 0.000 2.331 80 Y HA 0.349 4.899 4.550 0.000 0.000 0.338 80 Y C 0.266 175.966 175.900 -0.334 0.000 0.992 80 Y CA -0.745 57.201 58.100 -0.257 0.000 1.121 80 Y CB 1.198 39.551 38.460 -0.178 0.000 1.184 80 Y HN 0.125 nan 8.280 nan 0.000 0.469 81 L N 4.071 124.982 121.223 -0.520 0.000 2.265 81 L HA 0.414 4.754 4.340 -0.000 0.000 0.288 81 L C -0.413 176.240 176.870 -0.362 0.000 1.058 81 L CA -0.291 54.258 54.840 -0.484 0.000 0.809 81 L CB 0.746 42.280 42.059 -0.875 0.000 1.179 81 L HN 0.706 nan 8.230 nan 0.000 0.429 82 E N 5.148 125.277 120.200 -0.119 0.000 2.141 82 E HA 0.295 4.645 4.350 -0.000 0.000 0.259 82 E C -1.564 175.059 176.600 0.038 0.000 0.883 82 E CA -0.811 55.556 56.400 -0.055 0.000 0.744 82 E CB 1.428 31.092 29.700 -0.060 0.000 1.150 82 E HN 0.494 nan 8.360 nan 0.000 0.420 83 L N 4.262 125.530 121.223 0.074 0.000 2.287 83 L HA 0.436 4.776 4.340 -0.000 0.000 0.287 83 L C -0.754 176.185 176.870 0.116 0.000 1.022 83 L CA -0.072 54.857 54.840 0.147 0.000 0.814 83 L CB 1.755 43.945 42.059 0.218 0.000 1.217 83 L HN 0.372 nan 8.230 nan 0.000 0.420 84 T N 6.574 121.189 114.554 0.101 0.000 2.727 84 T HA 0.438 4.788 4.350 -0.000 0.000 0.298 84 T C -0.484 174.275 174.700 0.099 0.000 0.942 84 T CA -0.028 62.123 62.100 0.084 0.000 0.997 84 T CB 0.339 69.242 68.868 0.059 0.000 0.917 84 T HN 0.461 nan 8.240 nan 0.000 0.487 85 L N 5.638 126.924 121.223 0.106 0.000 2.322 85 L HA 0.675 5.015 4.340 -0.000 0.000 0.281 85 L C -1.077 175.857 176.870 0.107 0.000 1.014 85 L CA -0.537 54.377 54.840 0.122 0.000 0.815 85 L CB 0.850 42.999 42.059 0.150 0.000 1.247 85 L HN 0.589 nan 8.230 nan 0.000 0.421 86 I N 4.471 125.102 120.570 0.102 0.000 2.436 86 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 86 I C -0.632 175.532 176.117 0.079 0.000 1.010 86 I CA -0.615 60.734 61.300 0.081 0.000 1.098 86 I CB 1.805 39.845 38.000 0.067 0.000 1.266 86 I HN 0.534 nan 8.210 nan 0.000 0.434 87 N N 8.165 126.913 118.700 0.080 0.000 2.558 87 N HA 0.427 5.167 4.740 -0.000 0.000 0.242 87 N C -2.745 172.807 175.510 0.070 0.000 0.979 87 N CA -2.157 50.947 53.050 0.090 0.000 0.931 87 N CB 1.266 39.830 38.487 0.128 0.000 1.122 87 N HN 0.145 nan 8.380 nan 0.000 0.508 88 P HA 0.094 nan 4.420 nan 0.000 0.272 88 P C 0.536 177.864 177.300 0.046 0.000 1.223 88 P CA -0.029 63.098 63.100 0.045 0.000 0.784 88 P CB 0.577 32.299 31.700 0.037 0.000 0.923 89 E N 0.165 120.388 120.200 0.037 0.000 2.333 89 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 89 E C 0.855 177.475 176.600 0.032 0.000 1.007 89 E CA 1.481 57.900 56.400 0.032 0.000 0.845 89 E CB -0.990 28.726 29.700 0.026 0.000 0.766 89 E HN 0.485 nan 8.360 nan 0.000 0.507 90 T N -1.318 113.256 114.554 0.033 0.000 3.035 90 T HA -0.039 4.311 4.350 -0.000 0.000 0.268 90 T C 0.871 175.595 174.700 0.041 0.000 1.109 90 T CA 0.164 62.284 62.100 0.033 0.000 1.119 90 T CB -0.232 68.654 68.868 0.031 0.000 0.900 90 T HN -0.023 nan 8.240 nan 0.000 0.503 91 N N 1.996 120.726 118.700 0.051 0.000 2.381 91 N HA 0.276 5.016 4.740 -0.000 0.000 0.254 91 N C 1.324 176.867 175.510 0.055 0.000 1.264 91 N CA 0.578 53.671 53.050 0.071 0.000 0.942 91 N CB 1.321 39.877 38.487 0.116 0.000 1.190 91 N HN 0.502 nan 8.380 nan 0.000 0.495 92 T N -3.143 111.443 114.554 0.053 0.000 2.975 92 T HA 0.346 4.696 4.350 -0.000 0.000 0.261 92 T C 0.638 175.328 174.700 -0.017 0.000 0.984 92 T CA -0.041 62.072 62.100 0.020 0.000 0.911 92 T CB 0.022 68.903 68.868 0.022 0.000 1.127 92 T HN 0.178 nan 8.240 nan 0.000 0.514 93 L N 1.856 123.045 121.223 -0.057 0.000 2.334 93 L HA 0.593 4.933 4.340 -0.000 0.000 0.272 93 L C 0.374 177.025 176.870 -0.366 0.000 1.020 93 L CA -1.365 53.343 54.840 -0.219 0.000 0.812 93 L CB 1.738 43.610 42.059 -0.312 0.000 1.264 93 L HN 0.176 nan 8.230 nan 0.000 0.439 94 M N 2.230 121.649 119.600 -0.302 0.000 2.238 94 M HA 0.210 4.690 4.480 -0.000 0.000 0.347 94 M C -0.963 175.056 176.300 -0.468 0.000 1.173 94 M CA 0.493 55.648 55.300 -0.243 0.000 1.147 94 M CB 0.163 32.698 32.600 -0.108 0.000 1.547 94 M HN 0.516 nan 8.290 nan 0.000 0.455 95 H N 2.904 121.980 119.070 0.009 0.000 2.894 95 H HA 0.584 5.140 4.556 -0.000 0.000 0.368 95 H C -0.879 174.474 175.328 0.043 0.000 1.181 95 H CA -0.690 55.358 56.048 0.000 0.000 1.146 95 H CB 1.844 31.574 29.762 -0.054 0.000 1.839 95 H HN 0.778 nan 8.280 nan 0.000 0.557 96 N N 0.563 119.388 118.700 0.209 0.000 3.344 96 N HA 0.400 5.140 4.740 -0.000 0.000 0.296 96 N C -1.448 174.198 175.510 0.226 0.000 1.571 96 N CA -0.728 52.428 53.050 0.177 0.000 0.844 96 N CB 1.903 40.462 38.487 0.120 0.000 1.718 96 N HN 0.621 nan 8.380 nan 0.000 0.589 97 I N -0.666 119.989 120.570 0.143 0.000 2.656 97 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 97 I C -1.787 174.279 176.117 -0.085 0.000 1.144 97 I CA -0.524 60.794 61.300 0.030 0.000 1.038 97 I CB 1.916 39.819 38.000 -0.162 0.000 1.244 97 I HN 0.570 nan 8.210 nan 0.000 0.420 98 D N 7.291 127.554 120.400 -0.228 0.000 2.440 98 D HA 0.305 4.945 4.640 -0.000 0.000 0.239 98 D C -1.412 174.696 176.300 -0.320 0.000 1.084 98 D CA -0.110 53.744 54.000 -0.244 0.000 0.843 98 D CB 0.737 41.309 40.800 -0.380 0.000 1.097 98 D HN 0.204 nan 8.370 nan 0.000 0.531 99 F N 2.961 122.781 119.950 -0.217 0.000 2.404 99 F HA 0.228 4.755 4.527 -0.000 0.000 0.358 99 F C 1.956 177.663 175.800 -0.155 0.000 1.120 99 F CA -0.426 57.428 58.000 -0.243 0.000 1.144 99 F CB 0.965 39.621 39.000 -0.573 0.000 1.133 99 F HN 0.498 nan 8.300 nan 0.000 0.495 100 H N 2.017 121.099 119.070 0.020 0.000 2.518 100 H HA -0.114 4.442 4.556 -0.000 0.000 0.289 100 H C 1.928 177.181 175.328 -0.124 0.000 1.051 100 H CA 0.569 56.648 56.048 0.051 0.000 1.280 100 H CB 0.429 30.331 29.762 0.233 0.000 1.380 100 H HN 0.761 nan 8.280 nan 0.000 0.566 101 A N 1.046 123.693 122.820 -0.289 0.000 2.119 101 A HA 0.239 4.559 4.320 -0.000 0.000 0.217 101 A C 1.395 178.602 177.584 -0.628 0.000 1.153 101 A CA 0.592 52.029 52.037 -0.999 0.000 0.692 101 A CB -0.038 18.511 19.000 -0.753 0.000 0.799 101 A HN 0.320 nan 8.150 nan 0.000 0.458 102 A N -0.920 121.509 122.820 -0.652 0.000 2.282 102 A HA 0.625 4.945 4.320 -0.000 0.000 0.319 102 A C -0.077 177.319 177.584 -0.314 0.000 1.121 102 A CA -0.221 51.374 52.037 -0.738 0.000 0.836 102 A CB 0.536 18.748 19.000 -1.312 0.000 1.146 102 A HN 0.136 nan 8.150 nan 0.000 0.494 103 T N 0.721 115.163 114.554 -0.186 0.000 2.791 103 T HA 0.676 5.026 4.350 -0.000 0.000 0.288 103 T C 0.055 174.722 174.700 -0.055 0.000 0.999 103 T CA 0.565 62.611 62.100 -0.089 0.000 0.952 103 T CB 0.864 69.705 68.868 -0.045 0.000 0.938 103 T HN 2.152 nan 8.240 nan 0.000 0.444 104 G N 1.921 110.694 108.800 -0.045 0.000 2.539 104 G HA2 0.426 4.386 3.960 -0.000 0.000 0.686 104 G HA3 0.426 4.386 3.960 -0.000 0.000 0.686 104 G C 0.129 175.020 174.900 -0.015 0.000 1.258 104 G CA -0.296 44.793 45.100 -0.019 0.000 0.846 104 G HN 1.732 nan 8.290 nan 0.000 0.647 105 A N -0.261 122.560 122.820 0.001 0.000 2.640 105 A HA 0.105 4.425 4.320 -0.000 0.000 0.300 105 A C 1.421 179.011 177.584 0.010 0.000 1.499 105 A CA 1.578 53.622 52.037 0.011 0.000 0.759 105 A CB -1.913 17.099 19.000 0.020 0.000 1.048 105 A HN 2.567 nan 8.150 nan 0.000 0.450 106 L N -3.684 117.542 121.223 0.006 0.000 3.678 106 L HA -0.261 4.079 4.340 -0.000 0.000 0.425 106 L C 1.622 178.491 176.870 -0.003 0.000 1.240 106 L CA 0.816 55.662 54.840 0.009 0.000 0.876 106 L CB -2.022 40.054 42.059 0.028 0.000 1.766 106 L HN 2.361 nan 8.230 nan 0.000 0.917 107 G N -1.640 107.143 108.800 -0.028 0.000 2.168 107 G HA2 0.008 3.968 3.960 -0.000 0.000 0.263 107 G HA3 0.008 3.968 3.960 -0.000 0.000 0.263 107 G C 1.133 176.014 174.900 -0.032 0.000 0.977 107 G CA 0.747 45.813 45.100 -0.056 0.000 0.659 107 G HN 1.876 nan 8.290 nan 0.000 0.533 108 G N -1.942 106.859 108.800 0.003 0.000 2.255 108 G HA2 0.152 4.112 3.960 -0.000 0.000 0.196 108 G HA3 0.152 4.112 3.960 -0.000 0.000 0.196 108 G C 1.896 176.835 174.900 0.064 0.000 0.998 108 G CA 1.047 46.181 45.100 0.057 0.000 0.656 108 G HN 1.799 nan 8.290 nan 0.000 0.490 109 G N 0.909 109.733 108.800 0.039 0.000 2.442 109 G HA2 0.172 4.132 3.960 -0.000 0.000 0.219 109 G HA3 0.172 4.132 3.960 -0.000 0.000 0.219 109 G C 1.741 176.673 174.900 0.054 0.000 1.141 109 G CA 1.860 46.989 45.100 0.047 0.000 0.763 109 G HN 1.471 nan 8.290 nan 0.000 0.554 110 G N 0.101 108.928 108.800 0.044 0.000 2.534 110 G HA2 0.077 4.037 3.960 -0.000 0.000 0.217 110 G HA3 0.077 4.037 3.960 -0.000 0.000 0.217 110 G C 1.435 176.362 174.900 0.044 0.000 1.128 110 G CA 0.366 45.490 45.100 0.041 0.000 0.784 110 G HN 0.451 nan 8.290 nan 0.000 0.542 111 L N 0.488 121.743 121.223 0.053 0.000 2.858 111 L HA 0.207 4.547 4.340 -0.000 0.000 0.251 111 L C 1.625 178.535 176.870 0.068 0.000 1.149 111 L CA 0.723 55.596 54.840 0.056 0.000 0.955 111 L CB 0.722 42.816 42.059 0.058 0.000 1.289 111 L HN 0.224 nan 8.230 nan 0.000 0.542 112 T N -4.949 109.651 114.554 0.078 0.000 3.252 112 T HA 0.218 4.568 4.350 -0.000 0.000 0.286 112 T C 0.334 175.088 174.700 0.090 0.000 1.013 112 T CA -0.406 61.750 62.100 0.093 0.000 0.914 112 T CB -0.036 68.904 68.868 0.120 0.000 1.131 112 T HN 0.062 nan 8.240 nan 0.000 0.529 113 E N 2.642 122.885 120.200 0.071 0.000 2.159 113 E HA 0.339 4.689 4.350 -0.000 0.000 0.272 113 E C -0.069 176.564 176.600 0.056 0.000 1.138 113 E CA -0.221 56.217 56.400 0.062 0.000 0.915 113 E CB 0.353 30.080 29.700 0.045 0.000 1.028 113 E HN 0.699 nan 8.360 nan 0.000 0.423 114 I N 0.591 121.200 120.570 0.066 0.000 2.436 114 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 114 I C -0.334 175.810 176.117 0.044 0.000 1.010 114 I CA -1.014 60.322 61.300 0.061 0.000 1.098 114 I CB 1.483 39.532 38.000 0.082 0.000 1.266 114 I HN 0.163 nan 8.210 nan 0.000 0.434 115 N N 5.902 124.619 118.700 0.028 0.000 2.445 115 N HA 0.356 5.096 4.740 -0.000 0.000 0.264 115 N C -2.573 172.956 175.510 0.030 0.000 1.227 115 N CA -1.187 51.870 53.050 0.011 0.000 0.963 115 N CB 0.427 38.917 38.487 0.005 0.000 1.188 115 N HN 0.439 nan 8.380 nan 0.000 0.491 116 P HA -0.022 nan 4.420 nan 0.000 0.263 116 P C 0.604 177.925 177.300 0.035 0.000 1.175 116 P CA 1.049 64.174 63.100 0.041 0.000 0.761 116 P CB 0.333 32.051 31.700 0.031 0.000 0.794 117 G N 1.315 110.139 108.800 0.040 0.000 2.176 117 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.253 117 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.253 117 G C -0.035 174.886 174.900 0.035 0.000 0.979 117 G CA -0.221 44.899 45.100 0.033 0.000 0.641 117 G HN 0.556 nan 8.290 nan 0.000 0.530 118 E N -0.052 120.173 120.200 0.042 0.000 2.235 118 E HA 0.647 4.997 4.350 -0.000 0.000 0.265 118 E C 0.106 176.738 176.600 0.053 0.000 0.940 118 E CA -0.751 55.675 56.400 0.043 0.000 0.819 118 E CB 1.508 31.233 29.700 0.041 0.000 1.206 118 E HN 0.504 nan 8.360 nan 0.000 0.409 119 K N -0.441 119.989 120.400 0.051 0.000 2.466 119 K HA 0.718 5.038 4.320 -0.000 0.000 0.260 119 K C -1.015 175.620 176.600 0.058 0.000 1.011 119 K CA -0.759 55.563 56.287 0.059 0.000 0.871 119 K CB 2.384 34.915 32.500 0.052 0.000 1.404 119 K HN 0.387 nan 8.250 nan 0.000 0.450 120 T N 0.382 114.977 114.554 0.068 0.000 2.889 120 T HA 0.536 4.886 4.350 -0.000 0.000 0.315 120 T C -1.724 173.018 174.700 0.071 0.000 1.291 120 T CA -0.799 61.341 62.100 0.067 0.000 1.028 120 T CB 0.956 69.870 68.868 0.076 0.000 1.235 120 T HN 0.567 nan 8.240 nan 0.000 0.491 121 I N 3.798 124.405 120.570 0.062 0.000 2.418 121 I HA 0.535 4.705 4.170 -0.000 0.000 0.287 121 I C -1.012 175.146 176.117 0.068 0.000 1.008 121 I CA -0.921 60.416 61.300 0.061 0.000 1.104 121 I CB 1.837 39.859 38.000 0.036 0.000 1.264 121 I HN 0.408 nan 8.210 nan 0.000 0.438 122 L N 7.291 128.570 121.223 0.093 0.000 2.329 122 L HA 0.605 4.945 4.340 -0.000 0.000 0.279 122 L C -0.549 176.371 176.870 0.083 0.000 1.014 122 L CA -0.180 54.725 54.840 0.109 0.000 0.814 122 L CB 1.463 43.625 42.059 0.172 0.000 1.257 122 L HN 0.581 nan 8.230 nan 0.000 0.424 123 R N 4.586 125.132 120.500 0.077 0.000 2.534 123 R HA 0.633 4.973 4.340 -0.000 0.000 0.301 123 R C -1.760 174.620 176.300 0.133 0.000 0.961 123 R CA -0.568 55.555 56.100 0.038 0.000 0.871 123 R CB 1.156 31.461 30.300 0.009 0.000 1.170 123 R HN 0.668 nan 8.270 nan 0.000 0.446 124 F N 0.729 120.641 119.950 -0.062 0.000 2.599 124 F HA 0.520 5.047 4.527 -0.000 0.000 0.311 124 F C -1.113 174.637 175.800 -0.083 0.000 1.076 124 F CA -1.253 56.705 58.000 -0.070 0.000 0.937 124 F CB 1.315 40.205 39.000 -0.183 0.000 1.282 124 F HN 0.247 nan 8.300 nan 0.000 0.460 125 K N 2.191 122.597 120.400 0.011 0.000 2.276 125 K HA 0.639 4.959 4.320 -0.000 0.000 0.285 125 K C -0.437 176.077 176.600 -0.145 0.000 1.062 125 K CA -0.530 55.541 56.287 -0.361 0.000 0.918 125 K CB 1.122 33.408 32.500 -0.356 0.000 1.055 125 K HN 0.925 nan 8.250 nan 0.000 0.477 126 A N 3.978 126.627 122.820 -0.285 0.000 2.915 126 A HA 0.072 4.392 4.320 -0.000 0.000 0.292 126 A C 1.039 178.566 177.584 -0.096 0.000 1.632 126 A CA -0.354 51.612 52.037 -0.118 0.000 1.337 126 A CB -0.580 18.320 19.000 -0.167 0.000 1.111 126 A HN 0.912 nan 8.150 nan 0.000 0.569 127 T N -1.220 113.293 114.554 -0.067 0.000 3.055 127 T HA 0.102 4.452 4.350 -0.000 0.000 0.265 127 T C 0.609 175.314 174.700 0.008 0.000 1.111 127 T CA 0.848 62.921 62.100 -0.046 0.000 1.118 127 T CB -0.175 68.672 68.868 -0.034 0.000 0.909 127 T HN 0.515 nan 8.240 nan 0.000 0.501 128 K N 2.246 122.665 120.400 0.031 0.000 2.397 128 K HA 0.493 4.813 4.320 -0.000 0.000 0.253 128 K C -3.119 173.633 176.600 0.254 0.000 0.932 128 K CA -2.453 53.919 56.287 0.141 0.000 0.795 128 K CB 2.380 35.001 32.500 0.203 0.000 1.159 128 K HN 0.018 nan 8.250 nan 0.000 0.424 129 P HA 0.361 nan 4.420 nan 0.000 0.285 129 P C -0.361 176.992 177.300 0.087 0.000 1.259 129 P CA -0.148 63.117 63.100 0.276 0.000 0.794 129 P CB 1.586 33.464 31.700 0.296 0.000 0.940 130 G N 0.999 109.722 108.800 -0.129 0.000 2.337 130 G HA2 0.350 4.310 3.960 -0.000 0.000 0.298 130 G HA3 0.350 4.310 3.960 -0.000 0.000 0.298 130 G C -1.139 173.351 174.900 -0.683 0.000 1.335 130 G CA -0.394 44.027 45.100 -1.132 0.000 0.875 130 G HN 0.492 nan 8.290 nan 0.000 0.579 131 V N -2.050 117.365 119.914 -0.831 0.000 2.539 131 V HA 0.935 5.055 4.120 -0.000 0.000 0.292 131 V C -0.556 175.231 176.094 -0.513 0.000 1.045 131 V CA -0.920 61.157 62.300 -0.371 0.000 0.945 131 V CB 0.982 32.669 31.823 -0.227 0.000 0.993 131 V HN 0.792 nan 8.190 nan 0.000 0.464 132 F N 1.333 121.241 119.950 -0.071 0.000 2.591 132 F HA 0.609 5.136 4.527 0.000 0.000 0.309 132 F C 0.016 175.787 175.800 -0.047 0.000 1.098 132 F CA -0.978 57.021 58.000 -0.002 0.000 0.937 132 F CB 2.194 41.238 39.000 0.072 0.000 1.250 132 F HN 0.433 nan 8.300 nan 0.000 0.447 133 V N 2.924 122.879 119.914 0.067 0.000 2.843 133 V HA 0.068 4.188 4.120 -0.000 0.000 0.305 133 V C -0.663 175.280 176.094 -0.252 0.000 1.065 133 V CA -0.049 62.133 62.300 -0.195 0.000 1.116 133 V CB 0.430 32.062 31.823 -0.318 0.000 0.968 133 V HN 0.639 nan 8.190 nan 0.000 0.487 134 Y N 2.854 122.981 120.300 -0.289 0.000 2.536 134 Y HA 0.879 5.429 4.550 -0.000 0.000 0.347 134 Y C -0.536 175.204 175.900 -0.267 0.000 1.000 134 Y CA -1.451 56.367 58.100 -0.471 0.000 1.051 134 Y CB 1.502 39.476 38.460 -0.810 0.000 1.259 134 Y HN 0.861 nan 8.280 nan 0.000 0.468 135 H N -0.135 118.922 119.070 -0.023 0.000 3.037 135 H HA 0.477 5.033 4.556 -0.000 0.000 0.336 135 H C -1.528 173.959 175.328 0.264 0.000 1.323 135 H CA -1.521 54.620 56.048 0.156 0.000 1.159 135 H CB 0.696 30.476 29.762 0.029 0.000 1.882 135 H HN 1.130 nan 8.280 nan 0.000 0.535 136 C N 1.872 121.476 119.300 0.506 0.000 2.652 136 C HA 0.759 5.219 4.460 -0.000 0.000 0.412 136 C C 0.703 175.906 174.990 0.355 0.000 1.294 136 C CA 0.679 59.899 59.018 0.337 0.000 2.127 136 C CB -1.102 26.733 27.740 0.158 0.000 2.691 136 C HN 0.970 nan 8.230 nan 0.000 0.615 137 A N 6.733 129.698 122.820 0.242 0.000 3.307 137 A HA 0.539 4.859 4.320 -0.000 0.000 0.289 137 A C -2.928 174.747 177.584 0.152 0.000 1.138 137 A CA -0.730 51.447 52.037 0.232 0.000 0.860 137 A CB 0.320 19.477 19.000 0.261 0.000 1.318 137 A HN 0.724 nan 8.150 nan 0.000 0.551 138 P HA 0.402 nan 4.420 nan 0.000 0.282 138 P C -2.748 174.606 177.300 0.091 0.000 1.274 138 P CA -1.345 61.810 63.100 0.092 0.000 0.770 138 P CB 0.311 32.049 31.700 0.064 0.000 0.867 139 P HA -0.002 nan 4.420 nan 0.000 0.261 139 P C 1.201 178.535 177.300 0.057 0.000 1.173 139 P CA 1.440 64.578 63.100 0.062 0.000 0.760 139 P CB -0.004 31.722 31.700 0.044 0.000 0.783 140 G N 2.837 111.676 108.800 0.064 0.000 2.253 140 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.251 140 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.251 140 G C 0.496 175.456 174.900 0.099 0.000 0.998 140 G CA 0.147 45.282 45.100 0.059 0.000 0.621 140 G HN 0.512 nan 8.290 nan 0.000 0.524 141 M N 0.751 120.435 119.600 0.140 0.000 2.848 141 M HA 0.289 4.769 4.480 -0.000 0.000 0.420 141 M C 1.764 178.222 176.300 0.264 0.000 1.304 141 M CA 0.049 55.498 55.300 0.250 0.000 0.844 141 M CB 0.759 33.531 32.600 0.286 0.000 1.451 141 M HN 0.048 nan 8.290 nan 0.000 0.511 142 V N 2.289 122.313 119.914 0.184 0.000 2.233 142 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 142 V C -0.307 175.872 176.094 0.141 0.000 1.050 142 V CA 2.280 64.677 62.300 0.162 0.000 1.010 142 V CB -1.720 30.186 31.823 0.139 0.000 0.637 142 V HN 0.281 nan 8.190 nan 0.000 0.444 143 P HA -0.181 nan 4.420 nan 0.000 0.219 143 P C 1.420 178.811 177.300 0.152 0.000 1.150 143 P CA 1.511 64.658 63.100 0.078 0.000 0.814 143 P CB -0.183 31.535 31.700 0.031 0.000 0.787 144 W N 1.637 122.960 121.300 0.039 0.000 2.338 144 W HA -0.090 4.570 4.660 -0.000 0.000 0.304 144 W C 2.436 179.014 176.519 0.099 0.000 1.212 144 W CA 2.261 59.652 57.345 0.077 0.000 1.264 144 W CB -1.109 28.463 29.460 0.188 0.000 1.142 144 W HN -0.052 nan 8.180 nan 0.000 0.512 145 A N -0.455 122.403 122.820 0.062 0.000 1.902 145 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 145 A C 2.072 179.610 177.584 -0.077 0.000 1.181 145 A CA 2.422 54.406 52.037 -0.088 0.000 0.623 145 A CB -1.152 17.880 19.000 0.053 0.000 0.818 145 A HN 0.139 nan 8.150 nan 0.000 0.443 146 V N 0.264 120.172 119.914 -0.010 0.000 2.307 146 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 146 V C 2.532 178.597 176.094 -0.049 0.000 1.045 146 V CA 1.925 64.205 62.300 -0.034 0.000 1.024 146 V CB -0.733 31.028 31.823 -0.104 0.000 0.651 146 V HN 0.607 nan 8.190 nan 0.000 0.449 147 V N -2.836 117.074 119.914 -0.007 0.000 3.510 147 V HA 0.089 4.209 4.120 -0.000 0.000 0.270 147 V C 1.669 177.815 176.094 0.086 0.000 1.201 147 V CA 1.375 63.703 62.300 0.047 0.000 1.166 147 V CB -0.207 31.744 31.823 0.213 0.000 0.825 147 V HN 0.405 nan 8.190 nan 0.000 0.484 148 S N 0.754 116.442 115.700 -0.021 0.000 2.575 148 S HA 0.464 4.934 4.470 -0.000 0.000 0.215 148 S C 1.604 176.239 174.600 0.058 0.000 0.966 148 S CA 0.745 58.935 58.200 -0.016 0.000 0.911 148 S CB 0.277 63.263 63.200 -0.357 0.000 0.780 148 S HN 1.287 nan 8.310 nan 0.000 0.514 149 G N 1.325 110.128 108.800 0.005 0.000 2.179 149 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 149 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 149 G C 0.201 175.085 174.900 -0.026 0.000 0.990 149 G CA -0.069 45.029 45.100 -0.005 0.000 0.646 149 G HN 0.462 nan 8.290 nan 0.000 0.517 150 M N 1.862 121.426 119.600 -0.061 0.000 3.422 150 M HA 0.430 4.910 4.480 -0.000 0.000 0.248 150 M C 0.230 176.653 176.300 0.205 0.000 1.433 150 M CA 0.104 55.354 55.300 -0.083 0.000 1.592 150 M CB -0.589 31.834 32.600 -0.296 0.000 1.078 150 M HN 0.573 nan 8.290 nan 0.000 0.578 151 N N 0.156 118.996 118.700 0.234 0.000 2.710 151 N HA 0.876 5.615 4.740 -0.000 0.000 0.257 151 N C -0.848 174.561 175.510 -0.169 0.000 1.327 151 N CA -0.866 52.240 53.050 0.093 0.000 0.861 151 N CB 1.364 39.849 38.487 -0.002 0.000 1.532 151 N HN 0.201 nan 8.380 nan 0.000 0.499 152 G N -0.897 107.450 108.800 -0.755 0.000 2.664 152 G HA2 0.890 4.850 3.960 -0.000 0.000 0.303 152 G HA3 0.890 4.850 3.960 -0.000 0.000 0.303 152 G C -1.821 172.532 174.900 -0.912 0.000 1.243 152 G CA -0.302 44.290 45.100 -0.846 0.000 0.826 152 G HN 1.071 nan 8.290 nan 0.000 0.498 153 A N -0.940 121.430 122.820 -0.749 0.000 2.609 153 A HA 0.825 5.145 4.320 -0.000 0.000 0.291 153 A C -0.981 176.526 177.584 -0.128 0.000 1.096 153 A CA -0.205 51.585 52.037 -0.412 0.000 0.684 153 A CB 1.295 20.026 19.000 -0.447 0.000 1.282 153 A HN 1.914 nan 8.150 nan 0.000 0.412 154 I N -1.611 118.991 120.570 0.053 0.000 2.892 154 I HA 0.858 5.028 4.170 -0.000 0.000 0.306 154 I C -0.694 175.447 176.117 0.039 0.000 1.078 154 I CA -1.127 60.212 61.300 0.064 0.000 1.032 154 I CB 2.221 40.342 38.000 0.201 0.000 1.229 154 I HN 0.776 nan 8.210 nan 0.000 0.435 155 M N 4.929 124.522 119.600 -0.012 0.000 2.253 155 M HA 0.550 5.030 4.480 -0.000 0.000 0.314 155 M C -1.858 174.476 176.300 0.056 0.000 1.019 155 M CA -0.704 54.610 55.300 0.023 0.000 0.932 155 M CB 1.825 34.389 32.600 -0.061 0.000 1.606 155 M HN 0.547 nan 8.290 nan 0.000 0.430 156 V N 6.802 126.817 119.914 0.169 0.000 2.277 156 V HA 0.324 4.444 4.120 -0.000 0.000 0.269 156 V C 0.005 176.218 176.094 0.198 0.000 1.036 156 V CA -0.567 61.817 62.300 0.140 0.000 0.821 156 V CB 0.647 32.587 31.823 0.196 0.000 1.052 156 V HN 0.830 nan 8.190 nan 0.000 0.462 157 L N 7.217 128.447 121.223 0.012 0.000 2.417 157 L HA 0.334 4.674 4.340 -0.000 0.000 0.268 157 L C -2.045 174.899 176.870 0.124 0.000 1.158 157 L CA -1.531 53.312 54.840 0.005 0.000 0.819 157 L CB 1.037 42.963 42.059 -0.222 0.000 1.112 157 L HN 0.370 nan 8.230 nan 0.000 0.458 158 P HA 0.087 nan 4.420 nan 0.000 0.269 158 P C -0.005 177.415 177.300 0.199 0.000 1.215 158 P CA -0.210 62.973 63.100 0.139 0.000 0.780 158 P CB 0.495 32.245 31.700 0.084 0.000 0.898 159 R N 1.465 122.055 120.500 0.151 0.000 2.152 159 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 159 R C 0.815 177.137 176.300 0.037 0.000 1.117 159 R CA 1.127 57.276 56.100 0.081 0.000 0.981 159 R CB -0.172 30.139 30.300 0.018 0.000 0.870 159 R HN 0.555 nan 8.270 nan 0.000 0.451 160 E N 0.538 120.782 120.200 0.073 0.000 2.368 160 E HA 0.139 4.489 4.350 -0.000 0.000 0.188 160 E C 0.794 177.457 176.600 0.104 0.000 1.061 160 E CA 0.292 56.748 56.400 0.093 0.000 0.933 160 E CB 0.343 30.121 29.700 0.130 0.000 1.091 160 E HN 0.409 nan 8.360 nan 0.000 0.458 161 G N 1.188 110.025 108.800 0.062 0.000 2.752 161 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.234 161 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.234 161 G C -0.181 174.642 174.900 -0.128 0.000 1.367 161 G CA -0.518 44.557 45.100 -0.042 0.000 0.879 161 G HN 0.219 nan 8.290 nan 0.000 0.563 162 L N 0.458 121.512 121.223 -0.281 0.000 2.417 162 L HA 0.640 4.980 4.340 -0.000 0.000 0.268 162 L C 0.610 177.251 176.870 -0.381 0.000 1.158 162 L CA -0.401 54.225 54.840 -0.357 0.000 0.819 162 L CB 1.051 42.868 42.059 -0.402 0.000 1.112 162 L HN 0.692 nan 8.230 nan 0.000 0.458 163 H N -1.096 117.903 119.070 -0.118 0.000 2.928 163 H HA 0.273 4.829 4.556 -0.000 0.000 0.371 163 H C -0.829 174.480 175.328 -0.032 0.000 1.186 163 H CA -0.892 55.100 56.048 -0.093 0.000 1.134 163 H CB 1.475 31.205 29.762 -0.053 0.000 1.824 163 H HN 0.645 nan 8.280 nan 0.000 0.554 164 D N -0.086 120.284 120.400 -0.050 0.000 2.440 164 D HA 0.105 4.745 4.640 -0.000 0.000 0.269 164 D C 1.530 177.860 176.300 0.050 0.000 1.249 164 D CA -0.257 53.675 54.000 -0.112 0.000 1.055 164 D CB -0.020 40.608 40.800 -0.287 0.000 1.104 164 D HN 0.666 nan 8.370 nan 0.000 0.561 165 G N -1.436 107.387 108.800 0.038 0.000 2.776 165 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.209 165 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.209 165 G C 0.774 175.699 174.900 0.041 0.000 1.145 165 G CA 0.144 45.277 45.100 0.056 0.000 0.791 165 G HN 0.282 nan 8.290 nan 0.000 0.530 166 K N -0.485 119.935 120.400 0.032 0.000 2.619 166 K HA 0.269 4.589 4.320 -0.000 0.000 0.201 166 K C 1.246 177.855 176.600 0.014 0.000 1.090 166 K CA 0.221 56.520 56.287 0.019 0.000 1.063 166 K CB 0.996 33.507 32.500 0.018 0.000 0.810 166 K HN 0.266 nan 8.250 nan 0.000 0.506 167 G N 1.473 110.286 108.800 0.021 0.000 2.195 167 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.246 167 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.246 167 G C 0.091 175.075 174.900 0.140 0.000 0.984 167 G CA 0.048 45.152 45.100 0.007 0.000 0.633 167 G HN 0.217 nan 8.290 nan 0.000 0.525 168 K N 1.547 122.004 120.400 0.095 0.000 2.339 168 K HA 0.660 4.980 4.320 -0.000 0.000 0.286 168 K C 0.851 177.446 176.600 -0.008 0.000 1.050 168 K CA 0.627 56.945 56.287 0.051 0.000 0.956 168 K CB 1.024 33.506 32.500 -0.029 0.000 0.990 168 K HN 0.723 nan 8.250 nan 0.000 0.475 169 A N 4.371 127.130 122.820 -0.101 0.000 2.546 169 A HA 0.169 4.489 4.320 -0.000 0.000 0.243 169 A C -0.488 176.864 177.584 -0.385 0.000 1.063 169 A CA 0.109 51.870 52.037 -0.459 0.000 0.757 169 A CB -0.247 18.548 19.000 -0.341 0.000 0.991 169 A HN 0.687 nan 8.150 nan 0.000 0.503 170 L N 3.221 124.160 121.223 -0.473 0.000 2.316 170 L HA 0.379 4.719 4.340 -0.000 0.000 0.280 170 L C -0.255 176.489 176.870 -0.210 0.000 1.006 170 L CA -0.201 54.345 54.840 -0.490 0.000 0.836 170 L CB 1.872 43.423 42.059 -0.848 0.000 1.221 170 L HN 0.683 nan 8.230 nan 0.000 0.418 171 T N 1.943 116.491 114.554 -0.010 0.000 2.791 171 T HA 0.428 4.778 4.350 -0.000 0.000 0.288 171 T C -0.528 174.304 174.700 0.220 0.000 0.999 171 T CA -0.435 61.660 62.100 -0.008 0.000 0.952 171 T CB 0.490 69.301 68.868 -0.096 0.000 0.938 171 T HN 0.283 nan 8.240 nan 0.000 0.444 172 Y N 0.826 121.273 120.300 0.246 0.000 2.307 172 Y HA 0.493 5.042 4.550 -0.000 0.000 0.324 172 Y C 0.803 176.700 175.900 -0.006 0.000 1.238 172 Y CA -1.142 56.992 58.100 0.056 0.000 1.280 172 Y CB 0.508 38.952 38.460 -0.027 0.000 1.248 172 Y HN 0.405 nan 8.280 nan 0.000 0.508 173 D N 0.855 121.327 120.400 0.120 0.000 2.183 173 D HA -0.020 4.620 4.640 -0.000 0.000 0.205 173 D C 0.126 176.488 176.300 0.103 0.000 0.962 173 D CA 1.190 55.228 54.000 0.064 0.000 0.849 173 D CB 0.264 41.085 40.800 0.034 0.000 0.978 173 D HN 0.746 nan 8.370 nan 0.000 0.488 174 K N -0.400 120.087 120.400 0.144 0.000 2.533 174 K HA 0.588 4.908 4.320 -0.000 0.000 0.272 174 K C -1.501 175.068 176.600 -0.052 0.000 0.985 174 K CA -0.849 55.466 56.287 0.047 0.000 0.876 174 K CB 2.431 34.875 32.500 -0.094 0.000 1.452 174 K HN -0.064 nan 8.250 nan 0.000 0.439 175 I N 1.199 121.640 120.570 -0.216 0.000 2.619 175 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 175 I C -1.918 173.989 176.117 -0.350 0.000 1.100 175 I CA -0.861 60.255 61.300 -0.308 0.000 1.043 175 I CB 1.667 39.460 38.000 -0.345 0.000 1.239 175 I HN 0.710 nan 8.210 nan 0.000 0.420 176 Y N 5.889 126.158 120.300 -0.051 0.000 2.536 176 Y HA 0.436 4.986 4.550 -0.000 0.000 0.347 176 Y C -1.142 174.746 175.900 -0.021 0.000 1.000 176 Y CA -0.545 57.507 58.100 -0.081 0.000 1.051 176 Y CB 1.804 40.171 38.460 -0.155 0.000 1.259 176 Y HN 0.419 nan 8.280 nan 0.000 0.468 177 Y N 2.362 122.663 120.300 0.001 0.000 2.345 177 Y HA 0.656 5.206 4.550 -0.000 0.000 0.331 177 Y C -1.481 174.328 175.900 -0.152 0.000 0.959 177 Y CA -1.864 56.195 58.100 -0.069 0.000 1.204 177 Y CB 0.771 39.198 38.460 -0.056 0.000 1.135 177 Y HN 0.339 nan 8.280 nan 0.000 0.477 178 V N 6.587 126.240 119.914 -0.435 0.000 2.318 178 V HA 0.516 4.636 4.120 -0.000 0.000 0.271 178 V C 0.595 176.152 176.094 -0.895 0.000 1.030 178 V CA -0.433 61.429 62.300 -0.729 0.000 0.844 178 V CB 0.962 32.333 31.823 -0.753 0.000 1.015 178 V HN 0.995 nan 8.190 nan 0.000 0.460 179 G N 3.556 111.794 108.800 -0.937 0.000 2.320 179 G HA2 0.505 4.465 3.960 -0.000 0.000 0.300 179 G HA3 0.505 4.465 3.960 -0.000 0.000 0.300 179 G C -0.468 174.269 174.900 -0.271 0.000 1.126 179 G CA -0.292 44.459 45.100 -0.582 0.000 0.896 179 G HN 0.709 nan 8.290 nan 0.000 0.436 180 E N 1.318 121.441 120.200 -0.128 0.000 2.175 180 E HA 0.431 4.781 4.350 -0.000 0.000 0.278 180 E C -0.754 175.803 176.600 -0.072 0.000 0.969 180 E CA -0.685 55.758 56.400 0.071 0.000 0.796 180 E CB 1.254 31.130 29.700 0.294 0.000 1.104 180 E HN 0.358 nan 8.360 nan 0.000 0.395 181 Q N 3.533 123.225 119.800 -0.179 0.000 2.321 181 Q HA 0.201 4.541 4.340 -0.000 0.000 0.270 181 Q C -1.816 173.901 176.000 -0.472 0.000 1.032 181 Q CA -0.837 54.730 55.803 -0.393 0.000 0.784 181 Q CB 1.313 29.668 28.738 -0.637 0.000 1.264 181 Q HN 0.536 nan 8.270 nan 0.000 0.448 182 D N 3.387 123.552 120.400 -0.392 0.000 2.280 182 D HA 0.281 4.921 4.640 -0.000 0.000 0.243 182 D C -0.808 175.209 176.300 -0.472 0.000 1.129 182 D CA -0.103 53.679 54.000 -0.363 0.000 0.848 182 D CB 0.374 41.069 40.800 -0.174 0.000 1.107 182 D HN 0.218 nan 8.370 nan 0.000 0.471 183 F N 1.103 120.870 119.950 -0.305 0.000 2.492 183 F HA 0.366 4.893 4.527 0.000 0.000 0.327 183 F C -0.416 175.120 175.800 -0.441 0.000 1.079 183 F CA -1.050 56.820 58.000 -0.218 0.000 0.967 183 F CB 1.530 40.416 39.000 -0.189 0.000 1.169 183 F HN 0.194 nan 8.300 nan 0.000 0.472 184 Y N 1.786 122.253 120.300 0.278 0.000 2.749 184 Y HA 0.512 5.062 4.550 -0.000 0.000 0.343 184 Y C -0.676 175.342 175.900 0.196 0.000 1.015 184 Y CA -0.967 57.255 58.100 0.202 0.000 1.270 184 Y CB 1.104 39.653 38.460 0.148 0.000 1.097 184 Y HN 0.149 nan 8.280 nan 0.000 0.571 185 V N 4.805 124.885 119.914 0.277 0.000 2.370 185 V HA 0.384 4.504 4.120 -0.000 0.000 0.279 185 V C -2.193 174.127 176.094 0.377 0.000 1.029 185 V CA -2.458 59.994 62.300 0.252 0.000 0.870 185 V CB 1.317 33.154 31.823 0.023 0.000 0.984 185 V HN 0.438 nan 8.190 nan 0.000 0.451 186 P HA 0.262 nan 4.420 nan 0.000 0.267 186 P C -0.425 177.048 177.300 0.289 0.000 1.200 186 P CA -0.004 63.278 63.100 0.304 0.000 0.772 186 P CB 0.570 32.478 31.700 0.348 0.000 0.855 187 R N 1.408 122.005 120.500 0.161 0.000 2.778 187 R HA 0.377 4.717 4.340 -0.000 0.000 0.277 187 R C 0.108 176.417 176.300 0.016 0.000 0.977 187 R CA -0.778 55.341 56.100 0.032 0.000 0.950 187 R CB 1.006 31.259 30.300 -0.078 0.000 1.165 187 R HN 0.498 nan 8.270 nan 0.000 0.474 188 D N 0.048 120.433 120.400 -0.026 0.000 2.440 188 D HA 0.010 4.650 4.640 -0.000 0.000 0.269 188 D C 0.459 176.740 176.300 -0.031 0.000 1.249 188 D CA -0.382 53.605 54.000 -0.022 0.000 1.055 188 D CB 0.519 41.299 40.800 -0.033 0.000 1.104 188 D HN 0.297 nan 8.370 nan 0.000 0.561 189 E N -0.822 119.363 120.200 -0.024 0.000 2.347 189 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 189 E C 1.186 177.765 176.600 -0.035 0.000 1.008 189 E CA 0.324 56.710 56.400 -0.024 0.000 0.852 189 E CB -0.253 29.438 29.700 -0.015 0.000 0.783 189 E HN 0.382 nan 8.360 nan 0.000 0.505 190 N N 0.278 118.952 118.700 -0.043 0.000 2.381 190 N HA -0.091 4.648 4.740 -0.000 0.000 0.182 190 N C 1.277 176.742 175.510 -0.075 0.000 1.025 190 N CA 1.242 54.261 53.050 -0.052 0.000 0.888 190 N CB 0.255 38.711 38.487 -0.052 0.000 0.965 190 N HN 0.331 nan 8.380 nan 0.000 0.438 191 G N -0.059 108.684 108.800 -0.096 0.000 2.141 191 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.231 191 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.231 191 G C -0.092 174.651 174.900 -0.261 0.000 0.984 191 G CA -0.117 44.892 45.100 -0.151 0.000 0.660 191 G HN 0.135 nan 8.290 nan 0.000 0.525 192 K N -0.013 120.261 120.400 -0.210 0.000 2.110 192 K HA 0.498 4.818 4.320 -0.000 0.000 0.263 192 K C 0.074 176.546 176.600 -0.213 0.000 0.975 192 K CA -0.799 55.347 56.287 -0.235 0.000 0.895 192 K CB 0.817 33.257 32.500 -0.100 0.000 1.060 192 K HN 0.247 nan 8.250 nan 0.000 0.448 193 Y N 1.542 121.852 120.300 0.017 0.000 2.425 193 Y HA 0.040 4.590 4.550 -0.000 0.000 0.331 193 Y C 1.023 176.911 175.900 -0.019 0.000 1.157 193 Y CA 0.193 58.310 58.100 0.028 0.000 1.372 193 Y CB 0.566 39.059 38.460 0.053 0.000 1.253 193 Y HN 0.179 nan 8.280 nan 0.000 0.536 194 K N 3.771 124.247 120.400 0.127 0.000 2.144 194 K HA 0.348 4.668 4.320 -0.000 0.000 0.270 194 K C -0.690 175.799 176.600 -0.186 0.000 1.005 194 K CA -0.816 55.411 56.287 -0.100 0.000 0.932 194 K CB 0.934 33.306 32.500 -0.213 0.000 1.021 194 K HN 0.514 nan 8.250 nan 0.000 0.462 195 K N 1.800 122.016 120.400 -0.306 0.000 2.203 195 K HA 0.388 4.708 4.320 -0.000 0.000 0.251 195 K C -1.161 175.195 176.600 -0.407 0.000 0.944 195 K CA -0.727 55.431 56.287 -0.215 0.000 0.829 195 K CB 1.125 33.576 32.500 -0.081 0.000 1.125 195 K HN 0.357 nan 8.250 nan 0.000 0.430 196 Y N 0.286 120.689 120.300 0.172 0.000 2.499 196 Y HA 0.157 4.707 4.550 -0.000 0.000 0.347 196 Y C 1.036 177.094 175.900 0.262 0.000 0.987 196 Y CA -0.784 57.430 58.100 0.190 0.000 1.044 196 Y CB 1.913 40.479 38.460 0.177 0.000 1.245 196 Y HN 0.649 nan 8.280 nan 0.000 0.461 197 E N 1.666 122.030 120.200 0.273 0.000 2.072 197 E HA 0.070 4.420 4.350 -0.000 0.000 0.190 197 E C 0.075 176.746 176.600 0.120 0.000 0.982 197 E CA 1.032 57.542 56.400 0.183 0.000 0.803 197 E CB 0.204 29.969 29.700 0.109 0.000 0.755 197 E HN 0.547 nan 8.360 nan 0.000 0.453 198 A N 0.362 123.168 122.820 -0.023 0.000 2.413 198 A HA 0.406 4.726 4.320 -0.000 0.000 0.307 198 A C -2.220 175.089 177.584 -0.458 0.000 1.087 198 A CA -1.491 50.419 52.037 -0.212 0.000 0.750 198 A CB 1.079 20.041 19.000 -0.063 0.000 1.296 198 A HN -0.209 nan 8.150 nan 0.000 0.423 199 P HA -0.143 nan 4.420 nan 0.000 0.215 199 P C 1.687 179.039 177.300 0.085 0.000 1.157 199 P CA 2.291 65.254 63.100 -0.229 0.000 0.874 199 P CB 0.144 31.853 31.700 0.015 0.000 0.790 200 G N -0.135 108.702 108.800 0.061 0.000 2.450 200 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 200 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 200 G C 1.100 175.961 174.900 -0.065 0.000 1.130 200 G CA 0.902 46.004 45.100 0.003 0.000 0.760 200 G HN 0.190 nan 8.290 nan 0.000 0.557 201 D N 0.878 121.236 120.400 -0.069 0.000 2.221 201 D HA -0.022 4.618 4.640 -0.000 0.000 0.204 201 D C 2.560 178.684 176.300 -0.294 0.000 0.982 201 D CA 1.139 55.106 54.000 -0.055 0.000 0.857 201 D CB -0.195 40.671 40.800 0.109 0.000 0.934 201 D HN 0.384 nan 8.370 nan 0.000 0.475 202 A N -0.685 121.840 122.820 -0.491 0.000 2.178 202 A HA -0.022 4.298 4.320 -0.000 0.000 0.211 202 A C 1.877 179.238 177.584 -0.372 0.000 1.157 202 A CA 0.004 51.507 52.037 -0.890 0.000 0.780 202 A CB -0.540 18.055 19.000 -0.675 0.000 0.828 202 A HN 0.246 nan 8.150 nan 0.000 0.476 203 Y N 1.298 121.354 120.300 -0.407 0.000 2.053 203 Y HA -0.280 4.270 4.550 -0.000 0.000 0.277 203 Y C 2.350 177.999 175.900 -0.417 0.000 1.159 203 Y CA 2.414 60.140 58.100 -0.623 0.000 1.125 203 Y CB 0.076 38.035 38.460 -0.836 0.000 0.969 203 Y HN 0.336 nan 8.280 nan 0.000 0.492 204 E N 0.094 120.151 120.200 -0.239 0.000 2.072 204 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 204 E C 1.823 178.304 176.600 -0.200 0.000 0.985 204 E CA 1.406 57.673 56.400 -0.222 0.000 0.801 204 E CB -0.466 29.197 29.700 -0.063 0.000 0.750 204 E HN 0.605 nan 8.360 nan 0.000 0.452 205 D N 0.299 120.621 120.400 -0.130 0.000 2.144 205 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 205 D C 1.889 178.161 176.300 -0.047 0.000 0.984 205 D CA 1.334 55.312 54.000 -0.036 0.000 0.834 205 D CB -0.365 40.484 40.800 0.082 0.000 0.955 205 D HN 0.135 nan 8.370 nan 0.000 0.465 206 T N 0.408 114.892 114.554 -0.117 0.000 2.737 206 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 206 T C 2.269 176.891 174.700 -0.129 0.000 1.038 206 T CA 0.634 62.710 62.100 -0.041 0.000 1.144 206 T CB -0.321 68.573 68.868 0.044 0.000 0.866 206 T HN -0.036 nan 8.240 nan 0.000 0.434 207 V N 1.782 121.483 119.914 -0.355 0.000 2.392 207 V HA -0.215 3.905 4.120 -0.000 0.000 0.249 207 V C 2.503 178.480 176.094 -0.195 0.000 1.059 207 V CA 1.741 63.823 62.300 -0.362 0.000 1.051 207 V CB -0.572 30.902 31.823 -0.581 0.000 0.658 207 V HN 0.464 nan 8.190 nan 0.000 0.455 208 K N -0.086 120.230 120.400 -0.139 0.000 2.063 208 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 208 K C 1.999 178.589 176.600 -0.017 0.000 1.048 208 K CA 1.861 58.110 56.287 -0.063 0.000 0.928 208 K CB -0.161 32.320 32.500 -0.032 0.000 0.713 208 K HN 0.366 nan 8.250 nan 0.000 0.442 209 V N 1.319 121.248 119.914 0.024 0.000 2.379 209 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 209 V C 2.352 178.498 176.094 0.087 0.000 1.044 209 V CA 1.821 64.191 62.300 0.117 0.000 1.036 209 V CB -0.406 31.551 31.823 0.223 0.000 0.664 209 V HN 0.372 nan 8.190 nan 0.000 0.453 210 M N -0.465 119.078 119.600 -0.096 0.000 2.106 210 M HA -0.238 4.242 4.480 -0.000 0.000 0.259 210 M C 2.372 178.533 176.300 -0.232 0.000 1.068 210 M CA 1.939 56.979 55.300 -0.433 0.000 1.100 210 M CB -0.540 31.796 32.600 -0.441 0.000 1.351 210 M HN 0.185 nan 8.290 nan 0.000 0.404 211 R N -0.251 120.177 120.500 -0.120 0.000 2.189 211 R HA -0.093 4.247 4.340 -0.000 0.000 0.223 211 R C 2.225 178.513 176.300 -0.020 0.000 1.092 211 R CA 1.731 57.790 56.100 -0.069 0.000 0.989 211 R CB -0.661 29.605 30.300 -0.057 0.000 0.876 211 R HN 0.556 nan 8.270 nan 0.000 0.457 212 T N -1.454 113.111 114.554 0.017 0.000 3.072 212 T HA 0.006 4.356 4.350 -0.000 0.000 0.266 212 T C 1.176 175.921 174.700 0.075 0.000 1.127 212 T CA 0.401 62.532 62.100 0.053 0.000 1.107 212 T CB -0.211 68.708 68.868 0.085 0.000 0.910 212 T HN 0.314 nan 8.240 nan 0.000 0.513 213 L N 0.245 121.514 121.223 0.077 0.000 4.179 213 L HA -0.143 4.197 4.340 -0.000 0.000 0.418 213 L C -0.482 176.523 176.870 0.224 0.000 1.168 213 L CA 0.646 55.560 54.840 0.123 0.000 0.972 213 L CB -2.842 39.258 42.059 0.069 0.000 2.005 213 L HN 0.397 nan 8.230 nan 0.000 0.935 214 T N 0.465 115.189 114.554 0.282 0.000 2.912 214 T HA 0.450 4.800 4.350 -0.000 0.000 0.326 214 T C -2.209 172.586 174.700 0.158 0.000 1.080 214 T CA -1.089 61.123 62.100 0.187 0.000 1.000 214 T CB 1.850 70.784 68.868 0.110 0.000 1.008 214 T HN -0.052 nan 8.240 nan 0.000 0.473 215 P HA 0.154 nan 4.420 nan 0.000 0.271 215 P C 1.114 178.303 177.300 -0.184 0.000 1.218 215 P CA -0.287 62.503 63.100 -0.518 0.000 0.780 215 P CB 0.730 32.083 31.700 -0.579 0.000 0.901 216 T N -1.490 113.006 114.554 -0.098 0.000 3.043 216 T HA 0.008 4.358 4.350 -0.000 0.000 0.263 216 T C 0.239 174.825 174.700 -0.190 0.000 1.094 216 T CA 0.916 63.026 62.100 0.015 0.000 1.127 216 T CB -0.546 68.487 68.868 0.275 0.000 0.905 216 T HN 0.483 nan 8.240 nan 0.000 0.490 217 H N -0.671 118.322 119.070 -0.128 0.000 2.771 217 H HA 0.706 5.262 4.556 -0.000 0.000 0.361 217 H C -1.476 173.762 175.328 -0.151 0.000 1.108 217 H CA -0.821 55.166 56.048 -0.102 0.000 1.201 217 H CB 2.284 32.031 29.762 -0.026 0.000 1.681 217 H HN 0.023 nan 8.280 nan 0.000 0.534 218 V N 3.604 123.466 119.914 -0.086 0.000 2.447 218 V HA 0.513 4.633 4.120 -0.000 0.000 0.292 218 V C -0.647 175.284 176.094 -0.273 0.000 1.021 218 V CA -0.775 61.411 62.300 -0.189 0.000 0.850 218 V CB 1.452 33.147 31.823 -0.213 0.000 1.005 218 V HN 0.673 nan 8.190 nan 0.000 0.426 219 V N 1.342 121.100 119.914 -0.261 0.000 3.007 219 V HA 0.781 4.901 4.120 -0.000 0.000 0.311 219 V C -1.262 174.700 176.094 -0.220 0.000 1.120 219 V CA -0.811 61.324 62.300 -0.275 0.000 0.980 219 V CB 2.415 34.214 31.823 -0.041 0.000 1.033 219 V HN 0.425 nan 8.190 nan 0.000 0.429 220 F N 1.610 121.482 119.950 -0.130 0.000 2.421 220 F HA 0.573 5.100 4.527 -0.000 0.000 0.337 220 F C 1.264 176.961 175.800 -0.172 0.000 1.105 220 F CA -0.697 57.194 58.000 -0.182 0.000 1.049 220 F CB 0.688 39.583 39.000 -0.175 0.000 1.139 220 F HN 0.945 nan 8.300 nan 0.000 0.479 221 N N 1.482 120.173 118.700 -0.015 0.000 2.721 221 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 221 N C 0.998 176.499 175.510 -0.014 0.000 1.072 221 N CA 0.623 53.631 53.050 -0.070 0.000 0.710 221 N CB -0.710 37.720 38.487 -0.095 0.000 0.993 221 N HN 1.172 nan 8.380 nan 0.000 0.547 222 G N -2.027 106.785 108.800 0.020 0.000 2.199 222 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.254 222 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.254 222 G C -0.033 174.941 174.900 0.123 0.000 0.982 222 G CA 0.641 45.803 45.100 0.105 0.000 0.632 222 G HN 1.366 nan 8.290 nan 0.000 0.529 223 A N -1.225 121.625 122.820 0.050 0.000 2.594 223 A HA 0.736 5.056 4.320 -0.000 0.000 0.296 223 A C -0.155 177.412 177.584 -0.028 0.000 1.061 223 A CA 0.102 52.142 52.037 0.005 0.000 0.689 223 A CB 1.084 20.066 19.000 -0.030 0.000 1.280 223 A HN 1.484 nan 8.150 nan 0.000 0.406 224 V N 1.749 121.646 119.914 -0.027 0.000 2.584 224 V HA 0.344 4.464 4.120 -0.000 0.000 0.303 224 V C 1.707 177.761 176.094 -0.067 0.000 1.035 224 V CA 2.165 64.431 62.300 -0.058 0.000 1.172 224 V CB 0.242 32.052 31.823 -0.022 0.000 0.896 224 V HN 2.489 nan 8.190 nan 0.000 0.486 225 G N 4.016 112.755 108.800 -0.100 0.000 2.155 225 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.257 225 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.257 225 G C 0.972 175.820 174.900 -0.087 0.000 0.983 225 G CA 0.500 45.537 45.100 -0.105 0.000 0.676 225 G HN 1.422 nan 8.290 nan 0.000 0.528 226 A N -0.651 122.130 122.820 -0.065 0.000 1.972 226 A HA 0.318 4.638 4.320 -0.000 0.000 0.219 226 A C 1.768 179.308 177.584 -0.073 0.000 1.169 226 A CA 1.533 53.539 52.037 -0.051 0.000 0.635 226 A CB -0.090 18.890 19.000 -0.034 0.000 0.810 226 A HN 0.930 nan 8.150 nan 0.000 0.446 227 L N 1.186 122.354 121.223 -0.091 0.000 3.084 227 L HA 0.232 4.572 4.340 -0.000 0.000 0.238 227 L C 0.330 177.100 176.870 -0.167 0.000 1.327 227 L CA -0.118 54.632 54.840 -0.150 0.000 1.094 227 L CB -0.128 41.819 42.059 -0.186 0.000 1.477 227 L HN 0.454 nan 8.230 nan 0.000 0.514 228 T N -4.368 110.101 114.554 -0.141 0.000 2.831 228 T HA 0.809 5.159 4.350 -0.000 0.000 0.287 228 T C 0.664 175.359 174.700 -0.010 0.000 1.070 228 T CA 0.017 62.038 62.100 -0.131 0.000 1.010 228 T CB 2.332 71.024 68.868 -0.293 0.000 1.264 228 T HN 0.327 nan 8.240 nan 0.000 0.532 229 G N 2.011 110.858 108.800 0.078 0.000 2.611 229 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.301 229 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.301 229 G C 0.426 175.356 174.900 0.050 0.000 1.233 229 G CA 1.033 46.173 45.100 0.068 0.000 0.993 229 G HN 1.352 nan 8.290 nan 0.000 0.553 230 D N 0.456 120.879 120.400 0.038 0.000 2.363 230 D HA 0.090 4.730 4.640 -0.000 0.000 0.226 230 D C 1.559 177.884 176.300 0.041 0.000 1.020 230 D CA 1.073 55.098 54.000 0.041 0.000 0.892 230 D CB 0.101 40.925 40.800 0.040 0.000 0.900 230 D HN 0.380 nan 8.370 nan 0.000 0.531 231 K N 0.249 120.659 120.400 0.017 0.000 2.373 231 K HA 0.343 4.663 4.320 -0.000 0.000 0.202 231 K C 0.520 177.068 176.600 -0.088 0.000 1.025 231 K CA -0.243 56.041 56.287 -0.005 0.000 1.115 231 K CB 0.710 33.201 32.500 -0.015 0.000 0.858 231 K HN 0.194 nan 8.250 nan 0.000 0.525 232 A N 1.568 124.348 122.820 -0.067 0.000 2.531 232 A HA 0.126 4.446 4.320 -0.000 0.000 0.236 232 A C 0.529 177.948 177.584 -0.275 0.000 1.062 232 A CA 0.102 52.060 52.037 -0.131 0.000 0.760 232 A CB -0.036 18.968 19.000 0.007 0.000 0.995 232 A HN 0.231 nan 8.150 nan 0.000 0.501 233 M N 1.400 120.632 119.600 -0.614 0.000 2.226 233 M HA 0.335 4.815 4.480 -0.000 0.000 0.324 233 M C 0.735 176.774 176.300 -0.434 0.000 1.112 233 M CA 0.507 55.240 55.300 -0.946 0.000 1.176 233 M CB 0.725 32.054 32.600 -2.118 0.000 1.430 233 M HN 0.879 nan 8.290 nan 0.000 0.462 234 T N -0.847 113.669 114.554 -0.064 0.000 2.906 234 T HA 0.926 5.276 4.350 -0.000 0.000 0.295 234 T C -0.913 173.901 174.700 0.189 0.000 1.061 234 T CA -0.886 61.274 62.100 0.101 0.000 1.000 234 T CB 2.068 71.001 68.868 0.108 0.000 1.103 234 T HN 0.883 nan 8.240 nan 0.000 0.486 235 A N 0.648 123.467 122.820 -0.002 0.000 2.557 235 A HA 1.022 5.342 4.320 -0.000 0.000 0.292 235 A C -1.182 176.304 177.584 -0.163 0.000 1.139 235 A CA -0.681 51.272 52.037 -0.140 0.000 0.665 235 A CB 0.911 19.598 19.000 -0.522 0.000 1.285 235 A HN 1.834 nan 8.150 nan 0.000 0.433 236 A N -0.621 122.125 122.820 -0.123 0.000 2.469 236 A HA 0.708 5.028 4.320 -0.000 0.000 0.299 236 A C -0.542 177.039 177.584 -0.006 0.000 1.098 236 A CA -0.500 51.511 52.037 -0.044 0.000 0.737 236 A CB 0.951 19.954 19.000 0.005 0.000 1.312 236 A HN 1.606 nan 8.150 nan 0.000 0.414 237 V N 1.305 121.246 119.914 0.044 0.000 2.617 237 V HA 0.376 4.496 4.120 -0.000 0.000 0.304 237 V C 1.617 177.742 176.094 0.052 0.000 1.040 237 V CA 2.177 64.524 62.300 0.078 0.000 1.149 237 V CB 0.275 32.143 31.823 0.075 0.000 0.914 237 V HN 2.171 nan 8.190 nan 0.000 0.487 238 G N 3.590 112.417 108.800 0.045 0.000 2.195 238 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.246 238 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.246 238 G C 0.198 175.111 174.900 0.022 0.000 0.984 238 G CA 0.307 45.418 45.100 0.017 0.000 0.633 238 G HN 0.759 nan 8.290 nan 0.000 0.525 239 E N 1.016 121.246 120.200 0.051 0.000 2.283 239 E HA 0.510 4.860 4.350 -0.000 0.000 0.278 239 E C 0.131 176.755 176.600 0.040 0.000 1.027 239 E CA -0.548 55.884 56.400 0.052 0.000 0.843 239 E CB 0.362 30.098 29.700 0.059 0.000 1.062 239 E HN 0.318 nan 8.360 nan 0.000 0.401 240 K N 2.809 123.194 120.400 -0.025 0.000 2.248 240 K HA 0.343 4.663 4.320 -0.000 0.000 0.281 240 K C -1.132 175.336 176.600 -0.220 0.000 1.054 240 K CA -0.615 55.553 56.287 -0.199 0.000 0.903 240 K CB 1.651 34.056 32.500 -0.158 0.000 1.077 240 K HN 0.203 nan 8.250 nan 0.000 0.474 241 V N 4.308 124.040 119.914 -0.304 0.000 2.540 241 V HA 0.300 4.420 4.120 -0.000 0.000 0.302 241 V C -0.852 175.081 176.094 -0.269 0.000 1.035 241 V CA -1.051 61.175 62.300 -0.123 0.000 0.873 241 V CB 1.660 33.597 31.823 0.190 0.000 0.992 241 V HN 0.566 nan 8.190 nan 0.000 0.428 242 L N 6.124 127.205 121.223 -0.236 0.000 2.275 242 L HA 0.625 4.965 4.340 -0.000 0.000 0.288 242 L C -0.542 176.309 176.870 -0.032 0.000 1.046 242 L CA 0.248 54.992 54.840 -0.161 0.000 0.805 242 L CB 0.979 42.785 42.059 -0.421 0.000 1.193 242 L HN 0.553 nan 8.230 nan 0.000 0.426 243 I N 6.065 126.691 120.570 0.094 0.000 2.359 243 I HA 0.307 4.477 4.170 -0.000 0.000 0.284 243 I C -0.600 175.643 176.117 0.211 0.000 1.018 243 I CA -0.737 60.648 61.300 0.142 0.000 1.173 243 I CB 1.527 39.586 38.000 0.099 0.000 1.326 243 I HN 0.226 nan 8.210 nan 0.000 0.462 244 V N 5.846 125.873 119.914 0.187 0.000 2.498 244 V HA 0.250 4.370 4.120 -0.000 0.000 0.279 244 V C -0.399 175.903 176.094 0.346 0.000 1.048 244 V CA -0.334 62.109 62.300 0.239 0.000 0.967 244 V CB 1.169 33.077 31.823 0.142 0.000 0.988 244 V HN 0.647 nan 8.190 nan 0.000 0.473 245 H N 2.686 121.904 119.070 0.246 0.000 2.667 245 H HA 0.658 5.214 4.556 0.000 0.000 0.353 245 H C -0.312 175.122 175.328 0.176 0.000 1.072 245 H CA -0.237 55.932 56.048 0.202 0.000 1.214 245 H CB 1.624 31.526 29.762 0.234 0.000 1.600 245 H HN 0.785 nan 8.280 nan 0.000 0.527 246 S N 4.567 120.457 115.700 0.315 0.000 2.568 246 S HA 0.473 4.943 4.470 -0.000 0.000 0.293 246 S C -1.157 173.545 174.600 0.170 0.000 1.089 246 S CA -0.936 57.403 58.200 0.231 0.000 0.945 246 S CB 2.456 65.776 63.200 0.200 0.000 1.077 246 S HN 0.616 nan 8.310 nan 0.000 0.485 247 Q N 0.566 120.421 119.800 0.092 0.000 2.334 247 Q HA 0.504 4.844 4.340 -0.000 0.000 0.249 247 Q C -0.078 175.918 176.000 -0.007 0.000 0.909 247 Q CA -0.334 55.489 55.803 0.034 0.000 0.823 247 Q CB 1.692 30.452 28.738 0.037 0.000 1.353 247 Q HN 0.978 nan 8.270 nan 0.000 0.433 248 A N 3.166 125.960 122.820 -0.044 0.000 2.169 248 A HA 0.006 4.326 4.320 -0.000 0.000 0.212 248 A C 1.138 178.673 177.584 -0.083 0.000 1.153 248 A CA 1.355 53.347 52.037 -0.074 0.000 0.756 248 A CB 0.157 19.081 19.000 -0.126 0.000 0.813 248 A HN 0.628 nan 8.150 nan 0.000 0.471 249 N N -1.686 116.984 118.700 -0.051 0.000 2.325 249 N HA 0.151 4.891 4.740 -0.000 0.000 0.220 249 N C 0.206 175.721 175.510 0.009 0.000 1.176 249 N CA 0.056 53.089 53.050 -0.028 0.000 0.861 249 N CB 0.535 39.013 38.487 -0.016 0.000 1.230 249 N HN 0.314 nan 8.380 nan 0.000 0.479 250 R N 0.193 120.696 120.500 0.005 0.000 2.698 250 R HA 0.270 4.610 4.340 -0.000 0.000 0.275 250 R C -1.469 174.817 176.300 -0.023 0.000 1.001 250 R CA -0.654 55.458 56.100 0.019 0.000 0.896 250 R CB 0.985 31.312 30.300 0.045 0.000 1.218 250 R HN 0.032 nan 8.270 nan 0.000 0.462 251 D N 1.066 121.452 120.400 -0.023 0.000 2.400 251 D HA 0.095 4.735 4.640 -0.000 0.000 0.238 251 D C -0.169 176.041 176.300 -0.149 0.000 1.157 251 D CA 0.776 54.693 54.000 -0.139 0.000 0.889 251 D CB 1.394 42.209 40.800 0.025 0.000 1.199 251 D HN 0.397 nan 8.370 nan 0.000 0.436 252 T N -0.463 113.899 114.554 -0.320 0.000 2.864 252 T HA 0.576 4.926 4.350 -0.000 0.000 0.299 252 T C -1.357 173.161 174.700 -0.303 0.000 1.166 252 T CA -1.002 60.964 62.100 -0.223 0.000 1.007 252 T CB 1.018 69.799 68.868 -0.146 0.000 1.219 252 T HN 0.502 nan 8.240 nan 0.000 0.506 253 R N 2.095 122.481 120.500 -0.191 0.000 2.629 253 R HA 0.413 4.753 4.340 -0.000 0.000 0.275 253 R C -3.192 172.880 176.300 -0.380 0.000 1.719 253 R CA -1.810 54.194 56.100 -0.160 0.000 1.472 253 R CB 0.732 31.077 30.300 0.075 0.000 1.237 253 R HN 0.307 nan 8.270 nan 0.000 0.589 254 P HA 0.057 nan 4.420 nan 0.000 0.271 254 P C -1.107 175.432 177.300 -1.269 0.000 1.218 254 P CA 0.078 62.536 63.100 -1.070 0.000 0.780 254 P CB 0.496 31.456 31.700 -1.233 0.000 0.901 255 H N 1.464 119.944 119.070 -0.983 0.000 3.026 255 H HA 0.540 5.096 4.556 -0.000 0.000 0.352 255 H C -1.822 173.346 175.328 -0.266 0.000 1.090 255 H CA -0.881 54.820 56.048 -0.578 0.000 1.268 255 H CB 0.823 30.502 29.762 -0.138 0.000 1.816 255 H HN 0.184 nan 8.280 nan 0.000 0.518 256 L N 6.534 127.513 121.223 -0.408 0.000 2.262 256 L HA 0.442 4.782 4.340 -0.000 0.000 0.288 256 L C -1.015 175.774 176.870 -0.134 0.000 1.035 256 L CA -0.240 54.584 54.840 -0.027 0.000 0.820 256 L CB 0.247 42.298 42.059 -0.012 0.000 1.204 256 L HN 0.650 nan 8.230 nan 0.000 0.424 257 I N 6.613 127.333 120.570 0.250 0.000 2.505 257 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 257 I C 1.365 177.592 176.117 0.183 0.000 1.104 257 I CA 0.863 62.349 61.300 0.310 0.000 1.387 257 I CB 0.261 38.467 38.000 0.344 0.000 1.404 257 I HN 0.928 nan 8.210 nan 0.000 0.528 258 G N 4.115 112.958 108.800 0.072 0.000 2.213 258 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.236 258 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.236 258 G C 0.310 175.265 174.900 0.091 0.000 0.991 258 G CA -0.207 44.886 45.100 -0.010 0.000 0.629 258 G HN 0.941 nan 8.290 nan 0.000 0.517 259 G N -1.355 107.410 108.800 -0.058 0.000 3.257 259 G HA2 0.771 4.731 3.960 -0.000 0.000 0.205 259 G HA3 0.771 4.731 3.960 -0.000 0.000 0.205 259 G C -0.855 173.454 174.900 -0.986 0.000 1.234 259 G CA -0.160 44.693 45.100 -0.411 0.000 0.918 259 G HN 0.645 nan 8.290 nan 0.000 0.602 260 H N -2.616 115.923 119.070 -0.885 0.000 2.960 260 H HA 0.541 5.097 4.556 -0.000 0.000 0.323 260 H C -0.115 174.907 175.328 -0.510 0.000 1.326 260 H CA -0.197 55.584 56.048 -0.445 0.000 1.124 260 H CB 1.733 31.377 29.762 -0.196 0.000 1.853 260 H HN 0.793 nan 8.280 nan 0.000 0.536 261 G N 0.275 108.986 108.800 -0.148 0.000 2.504 261 G HA2 0.147 4.107 3.960 -0.000 0.000 0.326 261 G HA3 0.147 4.107 3.960 -0.000 0.000 0.326 261 G C -0.230 174.515 174.900 -0.259 0.000 1.073 261 G CA -0.369 44.441 45.100 -0.483 0.000 1.030 261 G HN 0.577 nan 8.290 nan 0.000 0.448 262 D N 1.207 121.565 120.400 -0.071 0.000 2.117 262 D HA -0.048 4.592 4.640 -0.000 0.000 0.197 262 D C -0.077 175.818 176.300 -0.675 0.000 0.987 262 D CA 1.538 55.384 54.000 -0.257 0.000 0.829 262 D CB 0.097 40.838 40.800 -0.099 0.000 0.961 262 D HN 0.506 nan 8.370 nan 0.000 0.460 263 Y N -0.804 119.381 120.300 -0.192 0.000 2.361 263 Y HA 0.491 5.041 4.550 -0.000 0.000 0.337 263 Y C -0.424 175.121 175.900 -0.592 0.000 0.965 263 Y CA -0.959 56.862 58.100 -0.465 0.000 1.091 263 Y CB 2.251 40.329 38.460 -0.636 0.000 1.182 263 Y HN -0.419 nan 8.280 nan 0.000 0.450 264 V N 2.724 122.313 119.914 -0.542 0.000 2.482 264 V HA 0.220 4.340 4.120 -0.000 0.000 0.295 264 V C -1.005 174.866 176.094 -0.371 0.000 1.026 264 V CA -1.154 60.854 62.300 -0.486 0.000 0.856 264 V CB 1.473 32.925 31.823 -0.619 0.000 1.001 264 V HN 0.786 nan 8.190 nan 0.000 0.424 265 W N 4.056 125.363 121.300 0.013 0.000 2.247 265 W HA 0.348 5.008 4.660 0.000 0.000 0.394 265 W C 1.066 177.592 176.519 0.011 0.000 0.939 265 W CA -0.315 57.057 57.345 0.046 0.000 1.548 265 W CB 0.714 30.242 29.460 0.113 0.000 1.610 265 W HN 0.818 nan 8.180 nan 0.000 0.336 266 A N 1.748 124.658 122.820 0.151 0.000 2.015 266 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 266 A C 2.101 179.772 177.584 0.144 0.000 1.163 266 A CA 2.202 54.343 52.037 0.173 0.000 0.646 266 A CB -0.536 18.574 19.000 0.184 0.000 0.806 266 A HN 0.481 nan 8.150 nan 0.000 0.448 267 T N -4.667 109.956 114.554 0.114 0.000 3.088 267 T HA 0.361 4.711 4.350 -0.000 0.000 0.259 267 T C 1.502 176.174 174.700 -0.047 0.000 1.122 267 T CA 1.155 63.284 62.100 0.048 0.000 1.095 267 T CB -0.066 68.829 68.868 0.045 0.000 0.930 267 T HN 1.664 nan 8.240 nan 0.000 0.508 268 G N 1.425 110.208 108.800 -0.029 0.000 2.179 268 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 268 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 268 G C -0.071 174.480 174.900 -0.582 0.000 0.977 268 G CA 0.131 45.087 45.100 -0.241 0.000 0.641 268 G HN 0.618 nan 8.290 nan 0.000 0.533 269 K N 0.106 120.293 120.400 -0.355 0.000 2.265 269 K HA 0.575 4.895 4.320 -0.000 0.000 0.267 269 K C 0.634 177.132 176.600 -0.169 0.000 0.994 269 K CA -1.116 54.929 56.287 -0.404 0.000 0.860 269 K CB 0.827 33.211 32.500 -0.194 0.000 1.099 269 K HN 0.151 nan 8.250 nan 0.000 0.448 270 F N 0.655 120.539 119.950 -0.111 0.000 2.502 270 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 270 F C 1.407 177.255 175.800 0.079 0.000 1.111 270 F CA 0.246 58.160 58.000 -0.144 0.000 1.445 270 F CB 0.169 38.997 39.000 -0.287 0.000 1.081 270 F HN 0.421 nan 8.300 nan 0.000 0.558 271 N N -0.381 118.451 118.700 0.220 0.000 2.467 271 N HA -0.018 4.722 4.740 -0.000 0.000 0.184 271 N C 0.083 175.694 175.510 0.168 0.000 1.106 271 N CA 0.557 53.712 53.050 0.174 0.000 0.892 271 N CB -0.175 38.385 38.487 0.121 0.000 0.969 271 N HN -0.010 nan 8.380 nan 0.000 0.454 272 T N 3.069 117.742 114.554 0.199 0.000 2.733 272 T HA 0.310 4.660 4.350 -0.000 0.000 0.294 272 T C -2.501 172.353 174.700 0.256 0.000 0.956 272 T CA -1.354 60.853 62.100 0.180 0.000 0.987 272 T CB 1.822 70.774 68.868 0.141 0.000 0.920 272 T HN -0.045 nan 8.240 nan 0.000 0.470 273 P HA 0.154 nan 4.420 nan 0.000 0.266 273 P C -2.345 174.962 177.300 0.012 0.000 1.195 273 P CA -1.123 62.055 63.100 0.129 0.000 0.768 273 P CB -0.276 31.464 31.700 0.067 0.000 0.838 274 P HA 0.138 nan 4.420 nan 0.000 0.275 274 P C -0.519 176.624 177.300 -0.261 0.000 1.228 274 P CA -0.050 62.747 63.100 -0.505 0.000 0.786 274 P CB 0.673 31.667 31.700 -1.177 0.000 0.927 275 D N 0.072 120.336 120.400 -0.227 0.000 2.357 275 D HA 0.240 4.880 4.640 -0.000 0.000 0.242 275 D C 0.208 176.369 176.300 -0.231 0.000 1.153 275 D CA 0.151 54.054 54.000 -0.161 0.000 0.918 275 D CB 0.703 41.443 40.800 -0.100 0.000 1.181 275 D HN 0.190 nan 8.370 nan 0.000 0.435 276 V N -2.471 117.322 119.914 -0.202 0.000 3.001 276 V HA 0.446 4.566 4.120 -0.000 0.000 0.314 276 V C -0.451 175.505 176.094 -0.231 0.000 1.099 276 V CA -0.981 61.144 62.300 -0.291 0.000 0.989 276 V CB 2.061 33.700 31.823 -0.307 0.000 1.040 276 V HN 0.496 nan 8.190 nan 0.000 0.434 277 D N 0.278 120.511 120.400 -0.279 0.000 2.772 277 D HA -0.138 4.502 4.640 -0.000 0.000 0.233 277 D C 0.220 176.461 176.300 -0.099 0.000 1.143 277 D CA 1.062 54.933 54.000 -0.215 0.000 0.700 277 D CB -0.676 40.001 40.800 -0.204 0.000 1.076 277 D HN 0.800 nan 8.370 nan 0.000 0.430 278 Q N 0.077 119.843 119.800 -0.056 0.000 2.327 278 Q HA 0.138 4.478 4.340 -0.000 0.000 0.254 278 Q C 1.787 177.948 176.000 0.269 0.000 0.952 278 Q CA 0.148 56.009 55.803 0.097 0.000 0.884 278 Q CB 0.994 29.790 28.738 0.097 0.000 1.224 278 Q HN 0.581 nan 8.270 nan 0.000 0.422 279 E N 0.652 121.022 120.200 0.283 0.000 2.075 279 E HA 0.036 4.386 4.350 -0.000 0.000 0.190 279 E C -0.311 176.477 176.600 0.312 0.000 0.969 279 E CA 0.582 57.151 56.400 0.281 0.000 0.815 279 E CB 0.385 30.224 29.700 0.233 0.000 0.776 279 E HN 0.369 nan 8.360 nan 0.000 0.457 280 T N 1.143 115.881 114.554 0.307 0.000 3.071 280 T HA 0.370 4.720 4.350 -0.000 0.000 0.311 280 T C -1.437 173.421 174.700 0.263 0.000 1.042 280 T CA -0.883 61.300 62.100 0.138 0.000 1.028 280 T CB 0.792 69.668 68.868 0.014 0.000 1.068 280 T HN 0.362 nan 8.240 nan 0.000 0.451 281 W N 2.264 123.604 121.300 0.067 0.000 2.594 281 W HA 0.880 5.540 4.660 -0.000 0.000 0.365 281 W C -1.173 175.430 176.519 0.141 0.000 1.196 281 W CA -1.430 55.966 57.345 0.085 0.000 1.258 281 W CB 0.626 30.120 29.460 0.057 0.000 1.405 281 W HN 0.513 nan 8.180 nan 0.000 0.640 282 F N 1.968 122.028 119.950 0.182 0.000 2.539 282 F HA 0.609 5.136 4.527 0.000 0.000 0.318 282 F C -1.225 174.626 175.800 0.085 0.000 1.135 282 F CA -1.675 56.359 58.000 0.056 0.000 0.915 282 F CB 0.999 40.026 39.000 0.044 0.000 1.176 282 F HN 0.258 nan 8.300 nan 0.000 0.440 283 I N 8.425 128.590 120.570 -0.675 0.000 2.411 283 I HA 0.348 4.518 4.170 -0.000 0.000 0.284 283 I C -2.360 173.331 176.117 -0.709 0.000 1.012 283 I CA -2.092 58.938 61.300 -0.450 0.000 1.119 283 I CB 1.974 39.845 38.000 -0.215 0.000 1.261 283 I HN 0.361 nan 8.210 nan 0.000 0.448 284 P HA 0.103 nan 4.420 nan 0.000 0.274 284 P C 0.205 177.430 177.300 -0.126 0.000 1.231 284 P CA -0.100 62.838 63.100 -0.269 0.000 0.790 284 P CB 0.719 32.432 31.700 0.022 0.000 0.951 285 G N 0.367 109.128 108.800 -0.065 0.000 2.265 285 G HA2 0.285 4.245 3.960 -0.000 0.000 0.240 285 G HA3 0.285 4.245 3.960 -0.000 0.000 0.240 285 G C 1.000 175.919 174.900 0.032 0.000 1.270 285 G CA 0.370 45.462 45.100 -0.013 0.000 0.901 285 G HN 0.906 nan 8.290 nan 0.000 0.507 286 G N -0.189 108.643 108.800 0.054 0.000 2.131 286 G HA2 0.286 4.246 3.960 -0.000 0.000 0.223 286 G HA3 0.286 4.246 3.960 -0.000 0.000 0.223 286 G C 0.302 175.335 174.900 0.222 0.000 0.990 286 G CA 0.655 45.857 45.100 0.171 0.000 0.671 286 G HN 2.107 nan 8.290 nan 0.000 0.521 287 A N -1.235 121.646 122.820 0.103 0.000 2.569 287 A HA 1.112 5.432 4.320 -0.000 0.000 0.290 287 A C -0.104 177.503 177.584 0.039 0.000 1.136 287 A CA 0.242 52.331 52.037 0.085 0.000 0.710 287 A CB 1.285 20.310 19.000 0.042 0.000 1.303 287 A HN 2.082 nan 8.150 nan 0.000 0.413 288 A N -0.487 122.337 122.820 0.005 0.000 2.356 288 A HA 0.932 5.252 4.320 -0.000 0.000 0.323 288 A C 0.147 177.733 177.584 0.003 0.000 1.119 288 A CA -0.073 51.976 52.037 0.021 0.000 0.790 288 A CB 1.508 20.495 19.000 -0.021 0.000 1.273 288 A HN 2.182 nan 8.150 nan 0.000 0.452 289 G N -1.099 107.763 108.800 0.104 0.000 2.730 289 G HA2 0.829 4.789 3.960 -0.000 0.000 0.289 289 G HA3 0.829 4.789 3.960 -0.000 0.000 0.289 289 G C -0.901 174.140 174.900 0.236 0.000 1.341 289 G CA -0.086 45.107 45.100 0.156 0.000 0.932 289 G HN 1.805 nan 8.290 nan 0.000 0.481 290 A N -1.051 121.951 122.820 0.304 0.000 2.488 290 A HA 0.928 5.248 4.320 -0.000 0.000 0.298 290 A C -0.471 177.346 177.584 0.389 0.000 1.044 290 A CA 0.012 52.272 52.037 0.373 0.000 0.693 290 A CB 1.603 20.833 19.000 0.384 0.000 1.272 290 A HN 2.162 nan 8.150 nan 0.000 0.402 291 A N 1.086 124.068 122.820 0.270 0.000 2.386 291 A HA 0.809 5.129 4.320 -0.000 0.000 0.311 291 A C -1.397 176.326 177.584 0.230 0.000 1.068 291 A CA -0.405 51.645 52.037 0.021 0.000 0.743 291 A CB 0.919 19.689 19.000 -0.384 0.000 1.258 291 A HN 1.497 nan 8.150 nan 0.000 0.429 292 F N 2.253 122.260 119.950 0.095 0.000 2.467 292 F HA 0.692 5.219 4.527 -0.000 0.000 0.336 292 F C -1.302 174.596 175.800 0.164 0.000 1.123 292 F CA -0.627 57.494 58.000 0.202 0.000 0.964 292 F CB 1.436 40.637 39.000 0.336 0.000 1.136 292 F HN 0.598 nan 8.300 nan 0.000 0.447 293 Y N 3.471 123.668 120.300 -0.172 0.000 2.504 293 Y HA 0.470 5.020 4.550 -0.000 0.000 0.344 293 Y C -1.067 174.650 175.900 -0.305 0.000 1.023 293 Y CA -1.077 56.893 58.100 -0.215 0.000 1.020 293 Y CB 2.040 40.239 38.460 -0.436 0.000 1.282 293 Y HN 0.521 nan 8.280 nan 0.000 0.454 294 T N 7.067 121.183 114.554 -0.730 0.000 2.753 294 T HA 0.366 4.716 4.350 -0.000 0.000 0.297 294 T C -0.621 173.449 174.700 -1.050 0.000 0.981 294 T CA -0.244 61.489 62.100 -0.611 0.000 0.956 294 T CB -0.406 68.320 68.868 -0.238 0.000 0.936 294 T HN 0.362 nan 8.240 nan 0.000 0.463 295 F N 2.748 122.317 119.950 -0.635 0.000 2.578 295 F HA 0.101 4.628 4.527 0.000 0.000 0.376 295 F C 1.839 177.497 175.800 -0.237 0.000 1.085 295 F CA 0.194 57.937 58.000 -0.429 0.000 1.260 295 F CB 0.788 39.657 39.000 -0.219 0.000 1.095 295 F HN 0.496 nan 8.300 nan 0.000 0.573 296 Q N 1.352 121.177 119.800 0.041 0.000 2.316 296 Q HA 0.156 4.496 4.340 -0.000 0.000 0.235 296 Q C -0.179 175.855 176.000 0.057 0.000 0.863 296 Q CA 0.374 56.193 55.803 0.027 0.000 0.939 296 Q CB 0.998 29.727 28.738 -0.016 0.000 1.108 296 Q HN 0.615 nan 8.270 nan 0.000 0.522 297 Q N 1.112 121.038 119.800 0.210 0.000 2.372 297 Q HA 0.462 4.802 4.340 -0.000 0.000 0.273 297 Q C -2.474 173.766 176.000 0.399 0.000 1.078 297 Q CA -1.826 54.075 55.803 0.164 0.000 0.806 297 Q CB 2.894 31.640 28.738 0.014 0.000 1.332 297 Q HN -0.004 nan 8.270 nan 0.000 0.435 298 P HA 0.517 nan 4.420 nan 0.000 0.278 298 P C 0.033 177.583 177.300 0.416 0.000 1.266 298 P CA 0.262 63.580 63.100 0.364 0.000 0.807 298 P CB 1.140 33.017 31.700 0.296 0.000 1.094 299 G N -0.361 108.630 108.800 0.318 0.000 2.362 299 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.517 299 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.517 299 G C -1.205 173.848 174.900 0.255 0.000 1.256 299 G CA -0.773 44.458 45.100 0.219 0.000 1.027 299 G HN 0.464 nan 8.290 nan 0.000 0.491 300 I N 0.468 121.117 120.570 0.131 0.000 2.472 300 I HA 0.542 4.712 4.170 -0.000 0.000 0.290 300 I C -0.270 175.935 176.117 0.147 0.000 1.016 300 I CA -0.382 61.010 61.300 0.153 0.000 1.348 300 I CB 0.683 38.677 38.000 -0.010 0.000 1.417 300 I HN 0.438 nan 8.210 nan 0.000 0.521 301 Y N 2.867 123.282 120.300 0.193 0.000 2.499 301 Y HA 0.662 5.212 4.550 -0.000 0.000 0.347 301 Y C 0.283 176.370 175.900 0.312 0.000 0.987 301 Y CA -1.025 57.234 58.100 0.265 0.000 1.044 301 Y CB 1.991 40.667 38.460 0.360 0.000 1.245 301 Y HN 0.632 nan 8.280 nan 0.000 0.461 302 A N 2.033 125.136 122.820 0.472 0.000 2.324 302 A HA 0.610 4.930 4.320 -0.000 0.000 0.330 302 A C -2.105 175.795 177.584 0.527 0.000 1.165 302 A CA -0.602 51.751 52.037 0.527 0.000 0.813 302 A CB 0.469 19.755 19.000 0.476 0.000 1.197 302 A HN 0.683 nan 8.150 nan 0.000 0.484 303 Y N 2.880 123.412 120.300 0.387 0.000 2.328 303 Y HA 0.534 5.084 4.550 -0.000 0.000 0.337 303 Y C -0.308 175.759 175.900 0.278 0.000 0.966 303 Y CA -0.627 57.653 58.100 0.300 0.000 1.136 303 Y CB 1.500 40.163 38.460 0.338 0.000 1.170 303 Y HN 0.871 nan 8.280 nan 0.000 0.470 304 V N 3.320 123.107 119.914 -0.212 0.000 3.078 304 V HA 0.544 4.664 4.120 -0.000 0.000 0.311 304 V C -0.968 175.008 176.094 -0.197 0.000 1.138 304 V CA -1.223 61.004 62.300 -0.121 0.000 1.007 304 V CB 1.967 33.641 31.823 -0.248 0.000 1.045 304 V HN 0.828 nan 8.190 nan 0.000 0.432 305 N N 1.705 120.363 118.700 -0.070 0.000 2.420 305 N HA 0.103 4.843 4.740 -0.000 0.000 0.262 305 N C 0.376 175.798 175.510 -0.148 0.000 1.144 305 N CA 0.163 53.143 53.050 -0.116 0.000 0.952 305 N CB 0.247 38.685 38.487 -0.082 0.000 1.081 305 N HN 0.960 nan 8.380 nan 0.000 0.480 306 H N 3.159 122.122 119.070 -0.178 0.000 2.607 306 H HA 0.039 4.595 4.556 0.000 0.000 0.288 306 H C -0.292 174.977 175.328 -0.097 0.000 1.058 306 H CA 0.040 55.996 56.048 -0.153 0.000 1.178 306 H CB -0.121 29.521 29.762 -0.201 0.000 1.340 306 H HN 0.523 nan 8.280 nan 0.000 0.591 307 N N 1.471 120.173 118.700 0.004 0.000 2.415 307 N HA -0.019 4.721 4.740 -0.000 0.000 0.250 307 N C 1.106 176.569 175.510 -0.078 0.000 1.127 307 N CA -0.136 52.910 53.050 -0.007 0.000 0.945 307 N CB 0.419 38.901 38.487 -0.007 0.000 1.196 307 N HN 0.353 nan 8.380 nan 0.000 0.499 308 L N 3.851 125.035 121.223 -0.065 0.000 2.201 308 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 308 L C 1.940 178.825 176.870 0.026 0.000 1.105 308 L CA 0.718 55.532 54.840 -0.044 0.000 0.775 308 L CB -0.109 41.952 42.059 0.004 0.000 0.913 308 L HN 0.574 nan 8.230 nan 0.000 0.440 309 I N -0.160 120.408 120.570 -0.002 0.000 2.179 309 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 309 I C 2.418 178.499 176.117 -0.060 0.000 1.088 309 I CA 1.399 62.694 61.300 -0.008 0.000 1.357 309 I CB -0.374 37.618 38.000 -0.013 0.000 1.051 309 I HN 0.255 nan 8.210 nan 0.000 0.409 310 E N 1.178 121.320 120.200 -0.096 0.000 2.058 310 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 310 E C 2.371 178.821 176.600 -0.251 0.000 0.997 310 E CA 1.421 57.729 56.400 -0.153 0.000 0.801 310 E CB -0.269 29.348 29.700 -0.138 0.000 0.746 310 E HN 0.548 nan 8.360 nan 0.000 0.450 311 A N 0.563 123.190 122.820 -0.322 0.000 1.858 311 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 311 A C 1.803 179.002 177.584 -0.640 0.000 1.190 311 A CA 1.363 53.040 52.037 -0.599 0.000 0.617 311 A CB -0.538 17.952 19.000 -0.851 0.000 0.827 311 A HN 0.229 nan 8.150 nan 0.000 0.443 312 F N -1.546 118.328 119.950 -0.126 0.000 2.717 312 F HA 0.174 4.701 4.527 -0.000 0.000 0.297 312 F C 2.327 178.074 175.800 -0.088 0.000 1.113 312 F CA 0.264 58.207 58.000 -0.095 0.000 1.319 312 F CB 0.469 39.422 39.000 -0.079 0.000 1.097 312 F HN 0.098 nan 8.300 nan 0.000 0.595 313 E N 0.160 120.385 120.200 0.041 0.000 2.201 313 E HA 0.164 4.514 4.350 -0.000 0.000 0.193 313 E C 2.060 178.613 176.600 -0.078 0.000 0.957 313 E CA 0.713 57.107 56.400 -0.010 0.000 0.858 313 E CB 0.190 29.881 29.700 -0.015 0.000 0.816 313 E HN 0.366 nan 8.360 nan 0.000 0.475 314 L N -0.972 120.176 121.223 -0.125 0.000 2.556 314 L HA 0.279 4.619 4.340 -0.000 0.000 0.226 314 L C 1.261 178.018 176.870 -0.189 0.000 1.089 314 L CA 0.638 55.374 54.840 -0.173 0.000 0.864 314 L CB 0.465 42.426 42.059 -0.163 0.000 1.067 314 L HN 0.246 nan 8.230 nan 0.000 0.477 315 G N 0.095 108.761 108.800 -0.223 0.000 2.183 315 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.168 315 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.168 315 G C 0.384 175.009 174.900 -0.458 0.000 1.008 315 G CA -0.145 44.802 45.100 -0.255 0.000 0.677 315 G HN 0.288 nan 8.290 nan 0.000 0.498 316 A N 0.186 122.652 122.820 -0.589 0.000 3.126 316 A HA 0.864 5.184 4.320 -0.000 0.000 0.268 316 A C 0.667 177.699 177.584 -0.921 0.000 1.605 316 A CA 1.064 52.476 52.037 -1.042 0.000 1.305 316 A CB -0.574 17.980 19.000 -0.743 0.000 1.160 316 A HN 2.035 nan 8.150 nan 0.000 0.609 317 A N 0.371 122.795 122.820 -0.659 0.000 2.459 317 A HA 0.816 5.136 4.320 -0.000 0.000 0.296 317 A C -0.245 177.373 177.584 0.057 0.000 1.039 317 A CA 0.187 52.105 52.037 -0.198 0.000 0.698 317 A CB 1.042 19.809 19.000 -0.388 0.000 1.261 317 A HN 1.683 nan 8.150 nan 0.000 0.405 318 A N 1.568 124.581 122.820 0.321 0.000 2.387 318 A HA 0.896 5.216 4.320 -0.000 0.000 0.303 318 A C -0.689 177.033 177.584 0.230 0.000 1.145 318 A CA -0.547 51.599 52.037 0.181 0.000 0.801 318 A CB 0.939 20.062 19.000 0.206 0.000 1.342 318 A HN 0.956 nan 8.150 nan 0.000 0.440 319 H N -1.085 118.027 119.070 0.069 0.000 2.622 319 H HA 0.557 5.113 4.556 -0.000 0.000 0.363 319 H C -1.683 173.626 175.328 -0.032 0.000 1.151 319 H CA -0.388 55.733 56.048 0.122 0.000 1.184 319 H CB 1.890 31.709 29.762 0.095 0.000 1.643 319 H HN 0.517 nan 8.280 nan 0.000 0.531 320 F N 1.666 121.753 119.950 0.227 0.000 2.469 320 F HA 0.339 4.866 4.527 0.000 0.000 0.332 320 F C -0.035 175.830 175.800 0.108 0.000 1.103 320 F CA -0.778 57.266 58.000 0.074 0.000 0.979 320 F CB 1.476 40.483 39.000 0.011 0.000 1.137 320 F HN 0.227 nan 8.300 nan 0.000 0.463 321 K N 3.346 123.858 120.400 0.186 0.000 2.265 321 K HA 0.629 4.949 4.320 -0.000 0.000 0.267 321 K C -1.329 175.327 176.600 0.094 0.000 0.994 321 K CA -0.699 55.678 56.287 0.149 0.000 0.860 321 K CB 2.078 34.633 32.500 0.093 0.000 1.099 321 K HN 0.297 nan 8.250 nan 0.000 0.448 322 V N 2.684 122.666 119.914 0.113 0.000 2.448 322 V HA 0.257 4.377 4.120 -0.000 0.000 0.295 322 V C 0.254 176.397 176.094 0.081 0.000 1.025 322 V CA -0.891 61.413 62.300 0.008 0.000 0.859 322 V CB 1.520 33.307 31.823 -0.059 0.000 0.988 322 V HN 0.912 nan 8.190 nan 0.000 0.431 323 T N 1.268 115.849 114.554 0.044 0.000 2.918 323 T HA 0.905 5.254 4.350 -0.000 0.000 0.283 323 T C 0.301 175.050 174.700 0.081 0.000 1.001 323 T CA 0.141 62.282 62.100 0.069 0.000 1.041 323 T CB 1.746 70.645 68.868 0.050 0.000 1.028 323 T HN 1.807 nan 8.240 nan 0.000 0.511 324 G N 0.692 109.548 108.800 0.094 0.000 2.343 324 G HA2 0.147 4.107 3.960 -0.000 0.000 0.465 324 G HA3 0.147 4.107 3.960 -0.000 0.000 0.465 324 G C -1.523 173.456 174.900 0.131 0.000 1.282 324 G CA -1.077 44.081 45.100 0.097 0.000 0.996 324 G HN 0.888 nan 8.290 nan 0.000 0.521 325 E N -0.079 120.193 120.200 0.121 0.000 2.249 325 E HA 0.316 4.666 4.350 -0.000 0.000 0.280 325 E C 0.012 176.727 176.600 0.191 0.000 1.016 325 E CA -0.657 55.831 56.400 0.147 0.000 0.830 325 E CB 1.497 31.258 29.700 0.102 0.000 1.081 325 E HN 0.509 nan 8.360 nan 0.000 0.395 326 W N 3.771 125.104 121.300 0.055 0.000 2.170 326 W HA 0.104 4.764 4.660 -0.000 0.000 0.336 326 W C -0.438 176.114 176.519 0.054 0.000 1.283 326 W CA -0.133 57.248 57.345 0.059 0.000 1.224 326 W CB 0.874 30.363 29.460 0.047 0.000 1.132 326 W HN 0.431 nan 8.180 nan 0.000 0.571 327 N N 4.213 122.488 118.700 -0.708 0.000 2.558 327 N HA 0.038 4.778 4.740 -0.000 0.000 0.242 327 N C 0.171 175.373 175.510 -0.514 0.000 0.979 327 N CA -0.085 52.697 53.050 -0.446 0.000 0.931 327 N CB 0.568 38.844 38.487 -0.352 0.000 1.122 327 N HN 0.373 nan 8.380 nan 0.000 0.508 328 D N 1.421 121.774 120.400 -0.078 0.000 2.347 328 D HA -0.120 4.520 4.640 -0.000 0.000 0.215 328 D C 0.722 177.049 176.300 0.044 0.000 0.976 328 D CA 0.503 54.576 54.000 0.122 0.000 0.884 328 D CB 0.515 41.453 40.800 0.230 0.000 0.915 328 D HN 0.600 nan 8.370 nan 0.000 0.526 329 D N 0.841 121.231 120.400 -0.017 0.000 2.097 329 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 329 D C 2.312 178.594 176.300 -0.029 0.000 0.984 329 D CA 0.613 54.605 54.000 -0.014 0.000 0.826 329 D CB -0.085 40.702 40.800 -0.023 0.000 0.973 329 D HN 0.154 nan 8.370 nan 0.000 0.460 330 L N -1.045 120.123 121.223 -0.092 0.000 2.056 330 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 330 L C 1.306 178.149 176.870 -0.045 0.000 1.078 330 L CA 0.616 55.401 54.840 -0.091 0.000 0.749 330 L CB -0.067 41.893 42.059 -0.164 0.000 0.901 330 L HN 0.168 nan 8.230 nan 0.000 0.433 331 M N -1.356 118.217 119.600 -0.045 0.000 2.365 331 M HA 0.312 4.792 4.480 -0.000 0.000 0.287 331 M C -1.399 175.104 176.300 0.338 0.000 1.154 331 M CA -0.136 55.247 55.300 0.138 0.000 0.941 331 M CB 2.397 35.116 32.600 0.198 0.000 1.704 331 M HN -0.248 nan 8.290 nan 0.000 0.479 332 T N 1.473 116.190 114.554 0.272 0.000 2.923 332 T HA 0.387 4.737 4.350 -0.000 0.000 0.311 332 T C -1.398 173.396 174.700 0.157 0.000 1.183 332 T CA -0.360 61.906 62.100 0.278 0.000 1.020 332 T CB 1.895 70.892 68.868 0.215 0.000 1.165 332 T HN 0.663 nan 8.240 nan 0.000 0.482 333 S N 3.225 118.985 115.700 0.099 0.000 2.494 333 S HA 0.250 4.720 4.470 -0.000 0.000 0.312 333 S C 1.493 176.115 174.600 0.036 0.000 1.121 333 S CA -0.648 57.577 58.200 0.042 0.000 1.068 333 S CB -0.334 62.858 63.200 -0.012 0.000 1.141 333 S HN 0.547 nan 8.310 nan 0.000 0.527 334 V N 5.025 124.964 119.914 0.041 0.000 2.407 334 V HA 0.027 4.147 4.120 -0.000 0.000 0.248 334 V C 0.707 176.812 176.094 0.019 0.000 1.055 334 V CA 1.168 63.488 62.300 0.033 0.000 1.049 334 V CB -0.520 31.323 31.823 0.034 0.000 0.662 334 V HN 0.737 nan 8.190 nan 0.000 0.455 335 L N 0.010 121.241 121.223 0.013 0.000 2.491 335 L HA 0.772 5.112 4.340 -0.000 0.000 0.267 335 L C -0.137 176.732 176.870 -0.002 0.000 0.971 335 L CA -0.513 54.330 54.840 0.005 0.000 0.857 335 L CB 1.078 43.140 42.059 0.006 0.000 1.226 335 L HN 0.018 nan 8.230 nan 0.000 0.408 336 A N 5.629 128.443 122.820 -0.010 0.000 2.425 336 A HA 0.614 4.934 4.320 -0.000 0.000 0.242 336 A C -2.194 175.381 177.584 -0.016 0.000 1.077 336 A CA -0.956 51.069 52.037 -0.020 0.000 0.781 336 A CB -0.751 18.231 19.000 -0.030 0.000 1.020 336 A HN 0.675 nan 8.150 nan 0.000 0.494 337 P HA 0.035 nan 4.420 nan 0.000 0.257 337 P C -0.359 176.932 177.300 -0.015 0.000 1.153 337 P CA 1.159 64.249 63.100 -0.016 0.000 0.762 337 P CB 0.108 31.795 31.700 -0.021 0.000 0.743 338 S N 1.543 117.236 115.700 -0.011 0.000 2.547 338 S HA 0.631 5.101 4.470 -0.000 0.000 0.270 338 S C -0.073 174.522 174.600 -0.008 0.000 1.150 338 S CA -0.789 57.405 58.200 -0.010 0.000 0.850 338 S CB 1.129 64.324 63.200 -0.009 0.000 1.118 338 S HN 0.483 nan 8.310 nan 0.000 0.461 339 G N 2.130 110.926 108.800 -0.008 0.000 2.321 339 G HA2 0.394 4.354 3.960 -0.000 0.000 0.237 339 G HA3 0.394 4.354 3.960 -0.000 0.000 0.237 339 G C 0.566 175.463 174.900 -0.005 0.000 1.282 339 G CA 0.362 45.458 45.100 -0.007 0.000 0.886 339 G HN 1.252 nan 8.290 nan 0.000 0.528 340 T N 0.000 114.551 114.554 -0.005 0.000 3.816 340 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 340 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 340 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 340 T HN 0.000 nan 8.240 nan 0.000 0.658