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 1as7_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 WHVVSGMNGA 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 0.064 0.000 0.836 4 A CB 0.000 19.025 19.000 0.042 0.000 0.831 5 T N -0.497 114.061 114.554 0.007 0.000 2.898 5 T HA 0.079 nan 4.350 nan 0.000 0.301 5 T C 1.003 175.680 174.700 -0.038 0.000 1.049 5 T CA -1.378 60.716 62.100 -0.010 0.000 1.095 5 T CB 1.110 69.971 68.868 -0.012 0.000 0.976 5 T HN -0.476 7.914 8.240 0.008 -0.145 0.539 6 A N 1.919 124.714 122.820 -0.041 0.000 2.076 6 A HA -0.179 nan 4.320 nan 0.000 0.220 6 A C 2.126 179.664 177.584 -0.078 0.000 1.160 6 A CA 2.624 54.621 52.037 -0.067 0.000 0.653 6 A CB -0.595 18.377 19.000 -0.047 0.000 0.801 6 A HN 0.580 8.715 8.150 -0.026 0.000 0.455 7 A N -1.924 120.862 122.820 -0.056 0.000 1.930 7 A HA -0.127 nan 4.320 nan 0.000 0.215 7 A C 2.324 179.870 177.584 -0.064 0.000 1.176 7 A CA 2.545 54.550 52.037 -0.053 0.000 0.632 7 A CB -0.565 18.414 19.000 -0.036 0.000 0.819 7 A HN 0.238 8.316 8.150 -0.043 0.047 0.445 8 E N -1.096 119.067 120.200 -0.062 0.000 2.152 8 E HA -0.273 nan 4.350 nan 0.000 0.192 8 E C 1.816 178.351 176.600 -0.109 0.000 0.983 8 E CA 2.235 58.598 56.400 -0.061 0.000 0.818 8 E CB 0.075 29.755 29.700 -0.033 0.000 0.758 8 E HN -0.654 7.578 8.360 -0.052 0.097 0.467 9 I N -1.691 118.775 120.570 -0.173 0.000 2.406 9 I HA -0.249 nan 4.170 nan 0.000 0.249 9 I C 1.590 177.550 176.117 -0.262 0.000 1.122 9 I CA 2.695 63.792 61.300 -0.339 0.000 1.431 9 I CB 0.206 37.908 38.000 -0.496 0.000 1.087 9 I HN -0.228 7.883 8.210 -0.142 0.014 0.424 10 A N 0.149 122.866 122.820 -0.172 0.000 2.066 10 A HA -0.122 nan 4.320 nan 0.000 0.218 10 A C 0.733 178.257 177.584 -0.100 0.000 1.157 10 A CA 2.417 54.378 52.037 -0.128 0.000 0.670 10 A CB -0.599 18.345 19.000 -0.094 0.000 0.804 10 A HN -0.090 7.868 8.150 -0.149 0.103 0.453 11 A N -2.548 120.217 122.820 -0.091 0.000 2.238 11 A HA -0.015 nan 4.320 nan 0.000 0.208 11 A C -0.387 177.157 177.584 -0.067 0.000 1.177 11 A CA 0.004 52.001 52.037 -0.067 0.000 0.804 11 A CB 0.300 19.269 19.000 -0.052 0.000 0.823 11 A HN -0.351 7.612 8.150 -0.098 0.128 0.482 12 L N 0.696 121.864 121.223 -0.090 0.000 2.395 12 L HA 0.223 nan 4.340 nan 0.000 0.269 12 L C -1.603 175.226 176.870 -0.068 0.000 1.133 12 L CA -2.015 52.779 54.840 -0.076 0.000 0.812 12 L CB -0.312 41.685 42.059 -0.104 0.000 1.125 12 L HN -0.773 7.187 8.230 -0.121 0.198 0.452 13 P HA 0.072 nan 4.420 nan 0.000 0.271 13 P C -1.613 175.653 177.300 -0.056 0.000 1.218 13 P CA -0.479 62.592 63.100 -0.048 0.000 0.780 13 P CB 0.731 32.408 31.700 -0.037 0.000 0.901 14 R N -0.804 119.658 120.500 -0.064 0.000 2.637 14 R HA 0.598 nan 4.340 nan 0.000 0.291 14 R C -1.079 175.171 176.300 -0.084 0.000 0.963 14 R CA -0.856 55.198 56.100 -0.077 0.000 0.901 14 R CB 2.432 32.682 30.300 -0.083 0.000 1.160 14 R HN 0.102 8.336 8.270 -0.060 0.000 0.457 15 Q N 2.622 122.355 119.800 -0.110 0.000 2.275 15 Q HA 0.299 nan 4.340 nan 0.000 0.266 15 Q C -1.830 174.042 176.000 -0.213 0.000 1.002 15 Q CA -1.098 54.627 55.803 -0.130 0.000 0.761 15 Q CB 2.942 31.620 28.738 -0.099 0.000 1.255 15 Q HN 0.697 8.895 8.270 -0.120 0.000 0.446 16 K N 5.350 125.631 120.400 -0.198 0.000 2.249 16 K HA 0.372 nan 4.320 nan 0.000 0.280 16 K C -0.767 175.658 176.600 -0.291 0.000 1.033 16 K CA -0.240 55.896 56.287 -0.253 0.000 0.946 16 K CB 0.437 32.843 32.500 -0.158 0.000 1.005 16 K HN 0.172 8.335 8.250 -0.145 0.000 0.469 17 V N 6.866 126.509 119.914 -0.451 0.000 2.581 17 V HA 0.191 nan 4.120 nan 0.000 0.303 17 V C -0.878 175.067 176.094 -0.248 0.000 1.041 17 V CA -1.144 60.900 62.300 -0.428 0.000 0.907 17 V CB 2.471 33.812 31.823 -0.804 0.000 0.994 17 V HN 0.321 8.160 8.190 -0.586 0.000 0.442 18 E N 4.994 125.118 120.200 -0.127 0.000 2.081 18 E HA 0.132 nan 4.350 nan 0.000 0.281 18 E C -0.866 175.767 176.600 0.054 0.000 0.986 18 E CA -1.055 55.335 56.400 -0.018 0.000 0.796 18 E CB 0.502 30.205 29.700 0.005 0.000 1.085 18 E HN 0.174 8.463 8.360 -0.120 0.000 0.398 19 L N 2.066 123.360 121.223 0.120 0.000 2.453 19 L HA 0.148 nan 4.340 nan 0.000 0.261 19 L C -0.467 176.529 176.870 0.211 0.000 1.179 19 L CA 0.070 55.045 54.840 0.225 0.000 0.813 19 L CB 0.763 42.968 42.059 0.244 0.000 1.110 19 L HN 0.179 8.474 8.230 0.108 0.000 0.466 20 V N -2.703 117.367 119.914 0.260 0.000 3.001 20 V HA 0.358 nan 4.120 nan 0.000 0.314 20 V C -1.246 174.998 176.094 0.250 0.000 1.099 20 V CA -2.905 59.530 62.300 0.225 0.000 0.989 20 V CB 3.324 35.282 31.823 0.226 0.000 1.040 20 V HN 0.195 8.579 8.190 0.323 0.000 0.434 21 D N 1.632 122.175 120.400 0.238 0.000 2.345 21 D HA 0.378 nan 4.640 nan 0.000 0.247 21 D C -1.381 175.091 176.300 0.287 0.000 1.108 21 D CA -2.015 52.127 54.000 0.238 0.000 0.894 21 D CB -0.083 40.835 40.800 0.196 0.000 1.203 21 D HN 0.123 8.619 8.370 0.210 0.000 0.430 22 P HA 0.083 nan 4.420 nan 0.000 0.270 22 P C -1.722 175.580 177.300 0.003 0.000 1.223 22 P CA -1.052 62.116 63.100 0.114 0.000 0.785 22 P CB -0.349 31.351 31.700 0.000 0.000 0.923 23 P HA 0.105 nan 4.420 nan 0.000 0.249 23 P C -1.295 175.907 177.300 -0.164 0.000 1.241 23 P CA 0.470 63.418 63.100 -0.253 0.000 0.781 23 P CB 0.445 31.902 31.700 -0.405 0.000 1.088 24 F N 0.401 120.461 119.950 0.183 0.000 2.370 24 F HA 0.086 nan 4.527 nan 0.000 0.324 24 F C -1.000 174.880 175.800 0.133 0.000 1.116 24 F CA 0.840 58.922 58.000 0.137 0.000 1.123 24 F CB 1.039 40.104 39.000 0.108 0.000 1.238 24 F HN -0.646 7.627 8.300 0.101 0.088 0.536 25 V N -0.401 119.684 119.914 0.285 0.000 2.680 25 V HA 0.315 nan 4.120 nan 0.000 0.309 25 V C -0.598 175.611 176.094 0.192 0.000 1.052 25 V CA -2.299 60.099 62.300 0.163 0.000 0.908 25 V CB 1.536 33.401 31.823 0.069 0.000 1.001 25 V HN 0.192 8.561 8.190 0.299 0.000 0.431 26 H N 1.216 120.432 119.070 0.243 0.000 2.836 26 H HA 0.051 nan 4.556 nan 0.000 0.368 26 H C -0.171 175.344 175.328 0.313 0.000 1.164 26 H CA -0.460 55.728 56.048 0.233 0.000 1.425 26 H CB 0.729 30.626 29.762 0.224 0.000 1.414 26 H HN 0.389 8.740 8.280 0.118 0.000 0.614 27 A N 3.503 126.567 122.820 0.408 0.000 2.483 27 A HA -0.189 nan 4.320 nan 0.000 0.238 27 A C -1.541 176.308 177.584 0.441 0.000 1.070 27 A CA 1.075 53.276 52.037 0.274 0.000 0.770 27 A CB 0.396 19.484 19.000 0.147 0.000 1.008 27 A HN 0.409 8.771 8.150 0.353 0.000 0.497 28 H N -1.889 117.278 119.070 0.161 0.000 2.876 28 H HA 0.131 nan 4.556 nan 0.000 0.284 28 H C -2.607 172.792 175.328 0.119 0.000 1.445 28 H CA -1.597 54.557 56.048 0.177 0.000 1.141 28 H CB 0.857 30.729 29.762 0.183 0.000 1.816 28 H HN -0.347 7.836 8.280 -0.160 0.000 0.511 29 S N -1.673 114.179 115.700 0.253 0.000 2.503 29 S HA 0.348 nan 4.470 nan 0.000 0.301 29 S C 0.460 175.222 174.600 0.271 0.000 1.087 29 S CA -1.355 56.912 58.200 0.112 0.000 1.042 29 S CB 2.847 66.077 63.200 0.050 0.000 1.043 29 S HN 0.005 8.579 8.310 0.439 0.000 0.489 30 Q N 2.658 122.511 119.800 0.090 0.000 2.016 30 Q HA -0.245 nan 4.340 nan 0.000 0.200 30 Q C -0.425 175.699 176.000 0.207 0.000 0.978 30 Q CA 2.762 58.624 55.803 0.098 0.000 0.833 30 Q CB 0.306 28.928 28.738 -0.192 0.000 0.895 30 Q HN 0.394 8.634 8.270 -0.050 0.000 0.427 31 V N -1.575 118.372 119.914 0.055 0.000 2.498 31 V HA 0.119 nan 4.120 nan 0.000 0.279 31 V C -0.685 175.327 176.094 -0.137 0.000 1.048 31 V CA -1.296 61.007 62.300 0.004 0.000 0.967 31 V CB 0.196 31.997 31.823 -0.036 0.000 0.988 31 V HN -0.529 7.654 8.190 -0.012 0.000 0.473 32 A N 7.430 130.035 122.820 -0.358 0.000 2.540 32 A HA -0.009 nan 4.320 nan 0.000 0.239 32 A C -0.121 177.293 177.584 -0.284 0.000 1.061 32 A CA 0.647 52.290 52.037 -0.657 0.000 0.758 32 A CB 0.368 19.056 19.000 -0.520 0.000 0.991 32 A HN 0.426 8.349 8.150 -0.187 0.115 0.502 33 E N 4.115 124.174 120.200 -0.235 0.000 1.865 33 E HA -0.079 nan 4.350 nan 0.000 0.269 33 E C 0.631 177.175 176.600 -0.092 0.000 1.177 33 E CA -0.489 55.842 56.400 -0.115 0.000 0.932 33 E CB -1.080 28.577 29.700 -0.072 0.000 1.066 33 E HN 0.480 8.663 8.360 -0.295 0.000 0.405 34 G N 5.514 114.268 108.800 -0.078 0.000 2.553 34 G HA2 -0.358 nan 3.960 nan 0.000 0.242 34 G HA3 -0.358 nan 3.960 nan 0.000 0.242 34 G C -0.556 174.313 174.900 -0.052 0.000 1.277 34 G CA -0.474 44.593 45.100 -0.054 0.000 0.910 34 G HN -0.433 7.808 8.290 -0.082 0.000 0.576 35 G N -0.747 108.034 108.800 -0.031 0.000 2.563 35 G HA2 0.321 nan 3.960 nan 0.000 0.283 35 G HA3 0.321 nan 3.960 nan 0.000 0.283 35 G C -2.039 172.859 174.900 -0.004 0.000 1.309 35 G CA -1.650 43.441 45.100 -0.015 0.000 1.022 35 G HN 0.115 8.388 8.290 -0.028 0.000 0.501 36 P HA -0.026 nan 4.420 nan 0.000 0.265 36 P C -1.827 175.511 177.300 0.064 0.000 1.193 36 P CA 0.277 63.414 63.100 0.061 0.000 0.765 36 P CB 0.428 32.189 31.700 0.101 0.000 0.823 37 K N -1.576 118.872 120.400 0.080 0.000 2.509 37 K HA 0.574 nan 4.320 nan 0.000 0.266 37 K C -1.423 175.224 176.600 0.078 0.000 0.987 37 K CA -1.823 54.492 56.287 0.046 0.000 0.868 37 K CB 3.078 35.581 32.500 0.006 0.000 1.421 37 K HN -0.059 8.507 8.250 0.094 -0.259 0.444 38 V N 0.866 120.785 119.914 0.008 0.000 2.348 38 V HA 0.515 nan 4.120 nan 0.000 0.270 38 V C -0.955 175.108 176.094 -0.052 0.000 1.037 38 V CA -0.414 61.883 62.300 -0.005 0.000 0.872 38 V CB -0.608 31.163 31.823 -0.087 0.000 1.002 38 V HN 0.224 8.395 8.190 -0.032 0.000 0.464 39 V N 8.952 128.836 119.914 -0.050 0.000 2.364 39 V HA 0.250 nan 4.120 nan 0.000 0.272 39 V C -0.664 175.277 176.094 -0.255 0.000 1.036 39 V CA -1.313 60.895 62.300 -0.154 0.000 0.880 39 V CB -0.261 31.530 31.823 -0.053 0.000 0.991 39 V HN 1.205 9.293 8.190 -0.006 0.097 0.460 40 E N 7.507 127.467 120.200 -0.401 0.000 2.266 40 E HA 0.733 nan 4.350 nan 0.000 0.277 40 E C -1.353 174.867 176.600 -0.633 0.000 1.018 40 E CA -1.130 55.070 56.400 -0.334 0.000 0.840 40 E CB 1.981 31.559 29.700 -0.203 0.000 1.082 40 E HN 0.375 8.393 8.360 -0.389 0.109 0.395 41 F N 1.518 121.432 119.950 -0.060 0.000 2.626 41 F HA 0.475 nan 4.527 nan 0.000 0.311 41 F C -1.454 174.336 175.800 -0.017 0.000 1.088 41 F CA -0.848 57.123 58.000 -0.047 0.000 0.949 41 F CB 4.527 43.502 39.000 -0.042 0.000 1.322 41 F HN 0.596 8.957 8.300 0.102 0.000 0.461 42 T N 1.963 116.634 114.554 0.195 0.000 2.933 42 T HA 0.757 nan 4.350 nan 0.000 0.305 42 T C -1.173 173.606 174.700 0.132 0.000 1.092 42 T CA -0.249 61.929 62.100 0.128 0.000 1.008 42 T CB 2.270 71.185 68.868 0.077 0.000 1.102 42 T HN 0.246 8.615 8.240 0.215 0.000 0.469 43 M N 5.100 124.774 119.600 0.124 0.000 2.371 43 M HA 0.355 nan 4.480 nan 0.000 0.287 43 M C -2.331 174.053 176.300 0.140 0.000 1.149 43 M CA -0.189 55.195 55.300 0.140 0.000 0.929 43 M CB 5.459 38.153 32.600 0.156 0.000 1.683 43 M HN 0.788 9.151 8.290 0.120 0.000 0.470 44 V N 1.858 121.844 119.914 0.120 0.000 2.435 44 V HA 0.685 nan 4.120 nan 0.000 0.290 44 V C -0.658 175.476 176.094 0.066 0.000 1.030 44 V CA -1.230 61.121 62.300 0.086 0.000 0.881 44 V CB 1.331 33.190 31.823 0.061 0.000 0.983 44 V HN 0.612 8.874 8.190 0.119 0.000 0.445 45 I N 8.043 128.620 120.570 0.011 0.000 2.416 45 I HA 0.094 nan 4.170 nan 0.000 0.288 45 I C -0.729 175.316 176.117 -0.119 0.000 1.051 45 I CA 0.231 61.454 61.300 -0.128 0.000 1.375 45 I CB 0.333 38.163 38.000 -0.283 0.000 1.407 45 I HN 0.556 8.783 8.210 0.029 0.000 0.516 46 E N 7.353 127.471 120.200 -0.136 0.000 2.218 46 E HA 0.316 nan 4.350 nan 0.000 0.263 46 E C -1.657 174.869 176.600 -0.123 0.000 0.879 46 E CA -2.245 54.101 56.400 -0.089 0.000 0.762 46 E CB 2.537 32.214 29.700 -0.038 0.000 1.166 46 E HN 0.693 8.954 8.360 -0.164 0.000 0.415 47 E N 5.517 125.663 120.200 -0.091 0.000 2.044 47 E HA 0.150 nan 4.350 nan 0.000 0.282 47 E C -1.134 175.451 176.600 -0.025 0.000 1.031 47 E CA 0.007 56.361 56.400 -0.077 0.000 0.824 47 E CB 0.530 30.211 29.700 -0.032 0.000 1.076 47 E HN -0.258 8.274 8.360 -0.057 -0.206 0.395 48 K N 3.403 123.783 120.400 -0.034 0.000 2.477 48 K HA 0.375 nan 4.320 nan 0.000 0.255 48 K C -1.510 175.054 176.600 -0.059 0.000 0.952 48 K CA -1.935 54.337 56.287 -0.024 0.000 0.826 48 K CB 2.861 35.340 32.500 -0.035 0.000 1.331 48 K HN -0.003 8.210 8.250 -0.061 0.000 0.437 49 K N 2.555 122.897 120.400 -0.096 0.000 2.298 49 K HA 0.452 nan 4.320 nan 0.000 0.280 49 K C -0.533 175.963 176.600 -0.174 0.000 1.032 49 K CA 0.479 56.629 56.287 -0.229 0.000 0.958 49 K CB 0.664 33.002 32.500 -0.271 0.000 0.978 49 K HN 0.103 8.317 8.250 -0.060 0.000 0.472 50 I N -2.210 118.233 120.570 -0.212 0.000 3.042 50 I HA 0.500 nan 4.170 nan 0.000 0.310 50 I C -1.782 174.204 176.117 -0.219 0.000 1.117 50 I CA -1.683 59.512 61.300 -0.175 0.000 1.003 50 I CB 3.727 41.638 38.000 -0.148 0.000 1.228 50 I HN 0.500 8.442 8.210 -0.273 0.104 0.443 51 V N 3.675 123.483 119.914 -0.177 0.000 2.417 51 V HA 0.494 nan 4.120 nan 0.000 0.291 51 V C -0.238 175.735 176.094 -0.202 0.000 1.024 51 V CA -0.292 61.896 62.300 -0.186 0.000 0.861 51 V CB 1.479 33.229 31.823 -0.121 0.000 0.985 51 V HN -0.021 8.087 8.190 -0.136 0.000 0.436 52 I N 0.332 120.727 120.570 -0.292 0.000 3.956 52 I HA 0.480 nan 4.170 nan 0.000 0.333 52 I C -1.244 174.765 176.117 -0.179 0.000 1.302 52 I CA -0.612 60.515 61.300 -0.289 0.000 1.122 52 I CB 0.706 38.375 38.000 -0.552 0.000 1.013 52 I HN 1.036 8.936 8.210 -0.343 0.105 0.405 53 D N -0.915 119.407 120.400 -0.129 0.000 2.692 53 D HA 0.060 nan 4.640 nan 0.000 0.290 53 D C -0.834 175.448 176.300 -0.029 0.000 1.281 53 D CA -0.725 53.250 54.000 -0.040 0.000 0.804 53 D CB 1.304 42.124 40.800 0.033 0.000 1.331 53 D HN -0.729 7.554 8.370 -0.146 0.000 0.432 54 D N -0.900 119.497 120.400 -0.004 0.000 2.350 54 D HA -0.157 nan 4.640 nan 0.000 0.216 54 D C 0.104 176.407 176.300 0.005 0.000 0.968 54 D CA 2.439 56.439 54.000 -0.001 0.000 0.894 54 D CB -0.537 40.267 40.800 0.006 0.000 0.909 54 D HN 0.453 8.827 8.370 0.006 0.000 0.520 55 A N -3.009 119.823 122.820 0.019 0.000 2.218 55 A HA 0.138 nan 4.320 nan 0.000 0.209 55 A C 0.429 178.022 177.584 0.014 0.000 1.168 55 A CA 0.036 52.093 52.037 0.032 0.000 0.804 55 A CB 0.187 19.231 19.000 0.074 0.000 0.834 55 A HN -0.602 7.657 8.150 0.027 -0.093 0.482 56 G N -2.474 106.317 108.800 -0.015 0.000 2.159 56 G HA2 -0.228 nan 3.960 nan 0.000 0.227 56 G HA3 -0.228 nan 3.960 nan 0.000 0.227 56 G C -0.010 174.848 174.900 -0.071 0.000 0.986 56 G CA -0.321 44.754 45.100 -0.041 0.000 0.651 56 G HN -0.535 7.650 8.290 -0.022 0.092 0.523 57 T N 2.184 116.685 114.554 -0.088 0.000 2.822 57 T HA -0.154 nan 4.350 nan 0.000 0.288 57 T C -0.791 173.760 174.700 -0.250 0.000 0.991 57 T CA 2.054 64.053 62.100 -0.167 0.000 1.176 57 T CB -0.161 68.508 68.868 -0.331 0.000 0.951 57 T HN -0.381 8.135 8.240 -0.057 -0.310 0.526 58 E N 4.122 124.196 120.200 -0.209 0.000 2.207 58 E HA 0.801 nan 4.350 nan 0.000 0.270 58 E C -1.296 175.129 176.600 -0.291 0.000 0.927 58 E CA -1.500 54.745 56.400 -0.257 0.000 0.799 58 E CB 2.682 32.252 29.700 -0.217 0.000 1.172 58 E HN 0.005 8.282 8.360 -0.139 0.000 0.404 59 V N 0.920 120.611 119.914 -0.372 0.000 2.709 59 V HA 0.293 nan 4.120 nan 0.000 0.308 59 V C -1.017 174.903 176.094 -0.290 0.000 1.062 59 V CA -1.093 61.000 62.300 -0.344 0.000 0.901 59 V CB 3.706 35.152 31.823 -0.627 0.000 1.003 59 V HN 0.688 8.653 8.190 -0.375 0.000 0.425 60 H N 6.264 125.270 119.070 -0.107 0.000 3.067 60 H HA 0.266 nan 4.556 nan 0.000 0.265 60 H C -0.798 174.436 175.328 -0.157 0.000 1.234 60 H CA -0.094 55.896 56.048 -0.097 0.000 1.452 60 H CB -1.214 28.521 29.762 -0.045 0.000 1.527 60 H HN 0.373 8.711 8.280 0.096 0.000 0.486 61 A N 4.677 127.449 122.820 -0.079 0.000 2.287 61 A HA 0.285 nan 4.320 nan 0.000 0.273 61 A C -1.630 175.862 177.584 -0.153 0.000 1.091 61 A CA -0.889 51.092 52.037 -0.093 0.000 0.817 61 A CB 2.266 21.234 19.000 -0.053 0.000 1.069 61 A HN 0.758 8.847 8.150 -0.102 0.000 0.492 62 M N 0.232 119.704 119.600 -0.213 0.000 1.987 62 M HA 0.239 nan 4.480 nan 0.000 0.298 62 M C -1.701 174.411 176.300 -0.314 0.000 0.892 62 M CA -0.580 54.521 55.300 -0.332 0.000 0.885 62 M CB 1.202 33.527 32.600 -0.458 0.000 1.469 62 M HN 0.031 8.221 8.290 -0.167 0.000 0.389 63 A N 2.865 125.533 122.820 -0.252 0.000 2.304 63 A HA 0.626 nan 4.320 nan 0.000 0.323 63 A C -1.817 175.675 177.584 -0.153 0.000 1.195 63 A CA -1.692 50.252 52.037 -0.155 0.000 0.826 63 A CB 2.823 21.800 19.000 -0.039 0.000 1.184 63 A HN 0.706 8.719 8.150 -0.227 0.000 0.496 64 F N 2.060 122.020 119.950 0.017 0.000 2.456 64 F HA -0.006 nan 4.527 nan 0.000 0.358 64 F C 0.568 176.407 175.800 0.065 0.000 1.095 64 F CA 0.574 58.603 58.000 0.049 0.000 1.216 64 F CB 0.473 39.562 39.000 0.148 0.000 1.125 64 F HN 0.275 8.665 8.300 0.150 0.000 0.549 65 N N 4.055 122.900 118.700 0.242 0.000 2.713 65 N HA -0.388 nan 4.740 nan 0.000 0.251 65 N C -0.038 175.544 175.510 0.121 0.000 1.117 65 N CA 0.973 54.125 53.050 0.170 0.000 0.770 65 N CB -0.678 37.926 38.487 0.195 0.000 1.137 65 N HN 0.497 9.016 8.380 0.232 0.000 0.566 66 G N -6.902 101.948 108.800 0.083 0.000 2.168 66 G HA2 -0.419 nan 3.960 nan 0.000 0.263 66 G HA3 -0.419 nan 3.960 nan 0.000 0.263 66 G C -1.179 173.756 174.900 0.058 0.000 0.977 66 G CA 0.772 45.900 45.100 0.047 0.000 0.659 66 G HN -0.369 7.913 8.290 0.073 0.052 0.533 67 T N -4.574 110.037 114.554 0.096 0.000 2.908 67 T HA 0.468 nan 4.350 nan 0.000 0.290 67 T C -1.968 172.789 174.700 0.096 0.000 1.034 67 T CA -2.236 59.920 62.100 0.093 0.000 1.010 67 T CB 2.994 71.930 68.868 0.113 0.000 1.068 67 T HN -0.250 7.918 8.240 0.134 0.152 0.481 68 V N 1.533 121.487 119.914 0.067 0.000 2.376 68 V HA 0.466 nan 4.120 nan 0.000 0.287 68 V C -1.738 174.362 176.094 0.010 0.000 1.015 68 V CA -3.956 58.377 62.300 0.054 0.000 0.834 68 V CB 0.756 32.630 31.823 0.085 0.000 1.001 68 V HN 0.380 8.604 8.190 0.056 0.000 0.428 69 P HA 0.336 nan 4.420 nan 0.000 0.277 69 P C -0.601 176.778 177.300 0.133 0.000 1.271 69 P CA -1.210 61.902 63.100 0.020 0.000 0.795 69 P CB 1.670 33.338 31.700 -0.054 0.000 1.101 70 G N -1.925 106.994 108.800 0.198 0.000 2.667 70 G HA2 0.054 nan 3.960 nan 0.000 0.250 70 G HA3 0.054 nan 3.960 nan 0.000 0.250 70 G C -1.686 173.412 174.900 0.330 0.000 1.212 70 G CA -1.722 43.572 45.100 0.322 0.000 0.874 70 G HN 0.001 8.264 8.290 0.138 0.110 0.561 71 P HA -0.011 nan 4.420 nan 0.000 0.274 71 P C -1.373 176.066 177.300 0.232 0.000 1.246 71 P CA -0.585 62.693 63.100 0.297 0.000 0.795 71 P CB 0.861 32.712 31.700 0.252 0.000 1.006 72 L N 0.421 121.722 121.223 0.131 0.000 2.265 72 L HA 0.303 nan 4.340 nan 0.000 0.288 72 L C -1.447 175.424 176.870 0.003 0.000 1.058 72 L CA -0.825 53.954 54.840 -0.101 0.000 0.809 72 L CB 1.158 43.034 42.059 -0.305 0.000 1.179 72 L HN 0.241 8.602 8.230 0.218 0.000 0.429 73 M N 7.011 126.573 119.600 -0.064 0.000 2.264 73 M HA 0.237 nan 4.480 nan 0.000 0.352 73 M C -1.673 174.608 176.300 -0.033 0.000 1.173 73 M CA -0.078 55.133 55.300 -0.150 0.000 1.075 73 M CB 1.450 33.571 32.600 -0.799 0.000 1.621 73 M HN -0.368 7.891 8.290 -0.051 0.000 0.457 74 V N 1.648 121.709 119.914 0.246 0.000 2.588 74 V HA 0.824 nan 4.120 nan 0.000 0.304 74 V C -0.984 175.239 176.094 0.215 0.000 1.042 74 V CA -1.375 60.936 62.300 0.018 0.000 0.877 74 V CB 1.118 32.694 31.823 -0.411 0.000 0.996 74 V HN 0.091 8.799 8.190 0.864 0.000 0.425 75 V N 1.301 121.244 119.914 0.048 0.000 3.165 75 V HA 0.802 nan 4.120 nan 0.000 0.309 75 V C -1.946 174.087 176.094 -0.101 0.000 1.267 75 V CA -2.705 59.649 62.300 0.090 0.000 1.067 75 V CB 3.450 35.324 31.823 0.085 0.000 1.082 75 V HN 0.858 9.020 8.190 -0.046 0.000 0.451 76 H N -1.026 118.076 119.070 0.054 0.000 2.616 76 H HA 0.625 nan 4.556 nan 0.000 0.353 76 H C -1.040 174.298 175.328 0.016 0.000 1.170 76 H CA -1.783 54.293 56.048 0.047 0.000 1.212 76 H CB 3.057 32.846 29.762 0.044 0.000 1.653 76 H HN 0.178 8.887 8.280 0.216 -0.300 0.537 77 Q N 0.856 120.736 119.800 0.133 0.000 2.283 77 Q HA -0.530 nan 4.340 nan 0.000 0.301 77 Q C 0.175 176.191 176.000 0.026 0.000 1.063 77 Q CA 2.650 58.493 55.803 0.066 0.000 0.952 77 Q CB 0.330 29.119 28.738 0.085 0.000 1.166 77 Q HN 0.165 8.532 8.270 0.161 0.000 0.381 78 D N 3.286 123.649 120.400 -0.060 0.000 2.876 78 D HA -0.446 nan 4.640 nan 0.000 0.196 78 D C -0.800 175.398 176.300 -0.170 0.000 1.014 78 D CA 2.138 56.063 54.000 -0.124 0.000 1.012 78 D CB -0.942 39.834 40.800 -0.041 0.000 1.080 78 D HN 0.949 9.156 8.370 -0.080 0.115 0.438 79 D N -2.494 117.833 120.400 -0.122 0.000 2.387 79 D HA 0.377 nan 4.640 nan 0.000 0.251 79 D C -0.816 175.326 176.300 -0.263 0.000 1.141 79 D CA -0.306 53.660 54.000 -0.056 0.000 0.987 79 D CB 1.538 42.352 40.800 0.023 0.000 1.116 79 D HN -0.407 7.841 8.370 -0.080 0.074 0.491 80 Y N -2.443 117.762 120.300 -0.158 0.000 2.335 80 Y HA 0.492 nan 4.550 nan 0.000 0.338 80 Y C -1.085 174.616 175.900 -0.332 0.000 0.977 80 Y CA -1.196 56.744 58.100 -0.267 0.000 1.114 80 Y CB 2.371 40.721 38.460 -0.184 0.000 1.182 80 Y HN 0.409 8.810 8.280 0.201 0.000 0.463 81 L N 3.606 124.511 121.223 -0.531 0.000 2.265 81 L HA 0.442 nan 4.340 nan 0.000 0.289 81 L C -2.057 174.600 176.870 -0.354 0.000 1.033 81 L CA -1.122 53.443 54.840 -0.458 0.000 0.814 81 L CB 1.699 43.248 42.059 -0.850 0.000 1.203 81 L HN 0.549 8.224 8.230 -0.924 0.000 0.423 82 E N 7.870 128.020 120.200 -0.083 0.000 2.102 82 E HA 0.492 nan 4.350 nan 0.000 0.263 82 E C -2.462 174.179 176.600 0.068 0.000 0.894 82 E CA -1.513 54.868 56.400 -0.032 0.000 0.746 82 E CB 2.416 32.094 29.700 -0.037 0.000 1.129 82 E HN 0.715 8.957 8.360 -0.011 0.112 0.416 83 L N 7.831 129.106 121.223 0.087 0.000 2.296 83 L HA 0.633 nan 4.340 nan 0.000 0.286 83 L C -1.976 174.968 176.870 0.123 0.000 1.023 83 L CA -1.289 53.643 54.840 0.152 0.000 0.812 83 L CB 2.325 44.506 42.059 0.204 0.000 1.223 83 L HN 0.536 8.796 8.230 0.050 0.000 0.421 84 T N 9.086 123.707 114.554 0.111 0.000 2.738 84 T HA 0.365 nan 4.350 nan 0.000 0.298 84 T C -2.009 172.756 174.700 0.108 0.000 0.962 84 T CA 0.507 62.662 62.100 0.091 0.000 0.972 84 T CB -0.043 68.864 68.868 0.066 0.000 0.928 84 T HN 0.673 8.985 8.240 0.121 0.000 0.474 85 L N 8.354 129.647 121.223 0.117 0.000 2.296 85 L HA 0.907 nan 4.340 nan 0.000 0.286 85 L C -2.412 174.530 176.870 0.121 0.000 1.023 85 L CA -1.361 53.562 54.840 0.138 0.000 0.812 85 L CB 3.045 45.205 42.059 0.169 0.000 1.223 85 L HN 0.582 8.879 8.230 0.112 0.000 0.421 86 I N 5.347 125.986 120.570 0.115 0.000 2.465 86 I HA 0.415 nan 4.170 nan 0.000 0.291 86 I C -2.447 173.723 176.117 0.089 0.000 1.014 86 I CA -1.352 60.003 61.300 0.092 0.000 1.093 86 I CB 2.889 40.933 38.000 0.073 0.000 1.267 86 I HN 0.792 9.078 8.210 0.126 0.000 0.431 87 N N 7.231 125.986 118.700 0.091 0.000 2.564 87 N HA 0.512 nan 4.740 nan 0.000 0.248 87 N C -2.725 172.832 175.510 0.078 0.000 0.986 87 N CA -3.281 49.831 53.050 0.102 0.000 0.921 87 N CB 2.302 40.885 38.487 0.159 0.000 1.136 87 N HN 0.543 8.976 8.380 0.088 0.000 0.509 88 P HA 0.002 nan 4.420 nan 0.000 0.269 88 P C 0.463 177.793 177.300 0.049 0.000 1.217 88 P CA 0.034 63.162 63.100 0.046 0.000 0.783 88 P CB 0.730 32.451 31.700 0.034 0.000 0.898 89 E N 0.695 120.919 120.200 0.040 0.000 2.208 89 E HA -0.166 nan 4.350 nan 0.000 0.193 89 E C 0.252 176.873 176.600 0.035 0.000 0.988 89 E CA 2.529 58.951 56.400 0.036 0.000 0.828 89 E CB -0.757 28.961 29.700 0.029 0.000 0.763 89 E HN 0.525 8.907 8.360 0.036 0.000 0.478 90 T N -7.713 106.861 114.554 0.033 0.000 3.163 90 T HA -0.097 nan 4.350 nan 0.000 0.260 90 T C 0.184 174.907 174.700 0.037 0.000 1.156 90 T CA -0.047 62.072 62.100 0.031 0.000 1.072 90 T CB -0.485 68.399 68.868 0.026 0.000 0.937 90 T HN -0.224 8.009 8.240 0.032 0.026 0.528 91 N N 1.448 120.178 118.700 0.049 0.000 2.493 91 N HA 0.059 nan 4.740 nan 0.000 0.275 91 N C 0.482 176.030 175.510 0.064 0.000 1.186 91 N CA -0.327 52.764 53.050 0.069 0.000 0.978 91 N CB 1.563 40.118 38.487 0.113 0.000 1.184 91 N HN -0.692 7.534 8.380 0.050 0.184 0.487 92 T N -2.791 111.801 114.554 0.065 0.000 2.990 92 T HA 0.165 nan 4.350 nan 0.000 0.250 92 T C 0.027 174.743 174.700 0.028 0.000 1.041 92 T CA 0.216 62.341 62.100 0.042 0.000 1.010 92 T CB 0.827 69.716 68.868 0.035 0.000 1.003 92 T HN 0.124 8.828 8.240 0.075 -0.419 0.499 93 L N 0.310 121.547 121.223 0.024 0.000 2.303 93 L HA 0.329 nan 4.340 nan 0.000 0.266 93 L C -1.133 175.560 176.870 -0.296 0.000 1.011 93 L CA -1.724 53.054 54.840 -0.104 0.000 0.818 93 L CB 2.624 44.617 42.059 -0.109 0.000 1.326 93 L HN -0.409 8.170 8.230 0.096 -0.292 0.435 94 M N 0.124 119.540 119.600 -0.306 0.000 2.274 94 M HA 0.103 nan 4.480 nan 0.000 0.344 94 M C -1.510 174.484 176.300 -0.511 0.000 1.161 94 M CA 0.022 55.172 55.300 -0.250 0.000 1.126 94 M CB 0.815 33.347 32.600 -0.112 0.000 1.522 94 M HN -0.186 7.982 8.290 -0.203 0.000 0.461 95 H N 2.051 121.168 119.070 0.078 0.000 3.008 95 H HA 0.592 nan 4.556 nan 0.000 0.354 95 H C -1.978 173.398 175.328 0.080 0.000 1.252 95 H CA -0.796 55.304 56.048 0.086 0.000 1.117 95 H CB 4.503 34.306 29.762 0.069 0.000 1.857 95 H HN 0.668 8.982 8.280 0.057 0.000 0.547 96 N N -0.431 118.406 118.700 0.230 0.000 3.316 96 N HA 0.698 nan 4.740 nan 0.000 0.300 96 N C -1.822 173.830 175.510 0.237 0.000 1.567 96 N CA -1.356 51.804 53.050 0.183 0.000 0.821 96 N CB 2.969 41.519 38.487 0.105 0.000 1.748 96 N HN -0.087 8.446 8.380 0.255 0.000 0.603 97 I N -0.793 119.862 120.570 0.141 0.000 2.644 97 I HA 0.072 nan 4.170 nan 0.000 0.291 97 I C -2.162 173.894 176.117 -0.101 0.000 1.180 97 I CA -0.791 60.529 61.300 0.032 0.000 1.040 97 I CB 3.410 41.328 38.000 -0.136 0.000 1.255 97 I HN 0.057 8.331 8.210 0.108 0.000 0.422 98 D N 8.137 128.391 120.400 -0.242 0.000 2.414 98 D HA 0.269 nan 4.640 nan 0.000 0.232 98 D C -1.627 174.479 176.300 -0.322 0.000 1.070 98 D CA -2.072 51.777 54.000 -0.251 0.000 0.839 98 D CB 1.201 41.798 40.800 -0.339 0.000 1.079 98 D HN 0.830 8.915 8.370 -0.282 0.115 0.521 99 F N 5.460 125.273 119.950 -0.228 0.000 2.390 99 F HA 0.233 nan 4.527 nan 0.000 0.361 99 F C 1.030 176.730 175.800 -0.168 0.000 1.124 99 F CA -0.187 57.649 58.000 -0.273 0.000 1.149 99 F CB 0.698 39.325 39.000 -0.620 0.000 1.160 99 F HN 0.691 8.917 8.300 0.051 0.104 0.501 100 H N 7.658 126.734 119.070 0.010 0.000 2.521 100 H HA -0.283 nan 4.556 nan 0.000 0.286 100 H C 0.566 175.831 175.328 -0.105 0.000 1.034 100 H CA 2.264 58.343 56.048 0.052 0.000 1.278 100 H CB -0.037 29.864 29.762 0.232 0.000 1.386 100 H HN 0.564 8.897 8.280 0.089 0.000 0.567 101 A N -2.265 120.355 122.820 -0.334 0.000 2.169 101 A HA -0.028 nan 4.320 nan 0.000 0.212 101 A C -0.984 176.220 177.584 -0.633 0.000 1.153 101 A CA 0.433 51.841 52.037 -1.048 0.000 0.756 101 A CB 0.019 18.352 19.000 -1.111 0.000 0.813 101 A HN 0.243 8.271 8.150 -0.130 0.044 0.471 102 A N -1.568 120.866 122.820 -0.644 0.000 2.279 102 A HA 0.268 nan 4.320 nan 0.000 0.303 102 A C -0.725 176.694 177.584 -0.276 0.000 1.108 102 A CA -0.652 50.995 52.037 -0.649 0.000 0.830 102 A CB 1.202 19.523 19.000 -1.131 0.000 1.106 102 A HN -0.638 7.029 8.150 -0.518 0.172 0.493 103 T N 3.208 117.664 114.554 -0.164 0.000 2.809 103 T HA 0.264 nan 4.350 nan 0.000 0.296 103 T C -0.015 174.657 174.700 -0.046 0.000 1.015 103 T CA 0.019 62.072 62.100 -0.078 0.000 0.954 103 T CB -0.123 68.721 68.868 -0.041 0.000 0.950 103 T HN 0.417 8.574 8.240 -0.137 0.000 0.450 104 G N 3.983 112.759 108.800 -0.039 0.000 2.355 104 G HA2 -0.144 nan 3.960 nan 0.000 0.619 104 G HA3 -0.144 nan 3.960 nan 0.000 0.619 104 G C -1.795 173.097 174.900 -0.014 0.000 1.337 104 G CA -0.571 44.520 45.100 -0.016 0.000 0.993 104 G HN -0.242 8.021 8.290 -0.045 0.000 0.599 105 A N -0.398 122.423 122.820 0.002 0.000 2.022 105 A HA -0.284 nan 4.320 nan 0.000 0.259 105 A C 0.505 178.093 177.584 0.007 0.000 1.281 105 A CA 1.131 53.173 52.037 0.009 0.000 0.771 105 A CB -1.544 17.468 19.000 0.020 0.000 1.107 105 A HN 0.276 8.430 8.150 0.005 0.000 0.331 106 L N -6.327 114.897 121.223 0.003 0.000 3.742 106 L HA -0.583 nan 4.340 nan 0.000 0.431 106 L C 0.496 177.363 176.870 -0.004 0.000 1.220 106 L CA 0.571 55.414 54.840 0.005 0.000 0.863 106 L CB -2.681 39.389 42.059 0.019 0.000 1.751 106 L HN 0.252 8.483 8.230 0.001 0.000 0.922 107 G N -4.259 104.525 108.800 -0.025 0.000 2.162 107 G HA2 -0.429 nan 3.960 nan 0.000 0.260 107 G HA3 -0.429 nan 3.960 nan 0.000 0.260 107 G C -0.011 174.869 174.900 -0.033 0.000 0.976 107 G CA 0.501 45.572 45.100 -0.047 0.000 0.655 107 G HN 0.733 8.909 8.290 -0.032 0.096 0.533 108 G N -2.671 106.128 108.800 -0.001 0.000 2.253 108 G HA2 -0.324 nan 3.960 nan 0.000 0.209 108 G HA3 -0.324 nan 3.960 nan 0.000 0.209 108 G C 1.052 175.989 174.900 0.061 0.000 0.997 108 G CA -0.051 45.079 45.100 0.051 0.000 0.640 108 G HN 0.145 8.225 8.290 -0.004 0.207 0.496 109 G N 3.293 112.114 108.800 0.034 0.000 2.469 109 G HA2 -0.337 nan 3.960 nan 0.000 0.220 109 G HA3 -0.337 nan 3.960 nan 0.000 0.220 109 G C 1.146 176.072 174.900 0.043 0.000 1.136 109 G CA 1.953 47.075 45.100 0.038 0.000 0.759 109 G HN -0.442 7.781 8.290 0.014 0.075 0.562 110 G N -0.059 108.762 108.800 0.035 0.000 2.598 110 G HA2 -0.048 nan 3.960 nan 0.000 0.215 110 G HA3 -0.048 nan 3.960 nan 0.000 0.215 110 G C 0.399 175.322 174.900 0.038 0.000 1.131 110 G CA 0.683 45.802 45.100 0.032 0.000 0.785 110 G HN -0.435 7.856 8.290 0.030 0.016 0.539 111 L N -2.030 119.223 121.223 0.049 0.000 2.808 111 L HA 0.276 nan 4.340 nan 0.000 0.246 111 L C -0.532 176.379 176.870 0.068 0.000 1.153 111 L CA -0.553 54.319 54.840 0.054 0.000 0.956 111 L CB 0.886 42.980 42.059 0.057 0.000 1.270 111 L HN -0.570 7.523 8.230 0.054 0.170 0.528 112 T N -6.946 107.653 114.554 0.076 0.000 3.288 112 T HA 0.225 nan 4.350 nan 0.000 0.293 112 T C -0.071 174.683 174.700 0.090 0.000 1.008 112 T CA -1.707 60.449 62.100 0.094 0.000 0.929 112 T CB 0.880 69.821 68.868 0.123 0.000 1.152 112 T HN -0.858 7.371 8.240 0.070 0.053 0.517 113 E N 2.533 122.772 120.200 0.066 0.000 2.161 113 E HA -0.023 nan 4.350 nan 0.000 0.263 113 E C -0.467 176.167 176.600 0.056 0.000 1.185 113 E CA 0.585 57.018 56.400 0.055 0.000 0.938 113 E CB -0.900 28.819 29.700 0.031 0.000 1.023 113 E HN -0.121 8.273 8.360 0.057 0.000 0.433 114 I N 0.967 121.582 120.570 0.075 0.000 2.474 114 I HA 0.389 nan 4.170 nan 0.000 0.294 114 I C -1.633 174.522 176.117 0.063 0.000 1.005 114 I CA -2.263 59.081 61.300 0.073 0.000 1.113 114 I CB 2.245 40.302 38.000 0.095 0.000 1.289 114 I HN 0.493 8.762 8.210 0.098 0.000 0.436 115 N N 6.443 125.169 118.700 0.045 0.000 2.434 115 N HA 0.401 nan 4.740 nan 0.000 0.266 115 N C -2.641 172.902 175.510 0.055 0.000 1.223 115 N CA -1.688 51.381 53.050 0.031 0.000 0.972 115 N CB 0.287 38.785 38.487 0.018 0.000 1.207 115 N HN 0.342 9.140 8.380 0.042 -0.392 0.525 116 P HA -0.332 nan 4.420 nan 0.000 0.264 116 P C -0.364 176.965 177.300 0.049 0.000 1.193 116 P CA 1.479 64.618 63.100 0.064 0.000 0.763 116 P CB -0.145 31.587 31.700 0.053 0.000 0.810 117 G N 4.223 113.053 108.800 0.051 0.000 2.176 117 G HA2 -0.362 nan 3.960 nan 0.000 0.232 117 G HA3 -0.362 nan 3.960 nan 0.000 0.232 117 G C -0.875 174.051 174.900 0.042 0.000 0.986 117 G CA -0.107 45.017 45.100 0.041 0.000 0.643 117 G HN 0.603 8.739 8.290 0.059 0.189 0.522 118 E N -1.099 119.132 120.200 0.052 0.000 2.320 118 E HA 0.383 nan 4.350 nan 0.000 0.264 118 E C -1.867 174.771 176.600 0.063 0.000 0.923 118 E CA -1.544 54.887 56.400 0.052 0.000 0.796 118 E CB 3.554 33.284 29.700 0.051 0.000 1.262 118 E HN -0.390 7.956 8.360 0.060 0.050 0.428 119 K N -2.411 118.024 120.400 0.060 0.000 2.495 119 K HA 0.723 nan 4.320 nan 0.000 0.268 119 K C -1.668 174.971 176.600 0.066 0.000 1.008 119 K CA -1.346 54.981 56.287 0.068 0.000 0.882 119 K CB 3.720 36.255 32.500 0.059 0.000 1.443 119 K HN -0.131 8.150 8.250 0.052 0.000 0.447 120 T N -0.074 114.525 114.554 0.075 0.000 2.802 120 T HA 0.342 nan 4.350 nan 0.000 0.311 120 T C -2.386 172.361 174.700 0.077 0.000 1.405 120 T CA -0.619 61.524 62.100 0.073 0.000 1.016 120 T CB 2.616 71.534 68.868 0.083 0.000 1.352 120 T HN 0.503 8.793 8.240 0.083 0.000 0.498 121 I N 2.977 123.588 120.570 0.069 0.000 2.468 121 I HA 0.646 nan 4.170 nan 0.000 0.285 121 I C -1.473 174.687 176.117 0.071 0.000 1.039 121 I CA -0.620 60.720 61.300 0.067 0.000 1.074 121 I CB 2.350 40.376 38.000 0.043 0.000 1.228 121 I HN 0.263 8.510 8.210 0.062 0.000 0.436 122 L N 8.182 129.462 121.223 0.094 0.000 2.346 122 L HA 0.482 nan 4.340 nan 0.000 0.276 122 L C -2.518 174.402 176.870 0.083 0.000 1.006 122 L CA -1.431 53.472 54.840 0.106 0.000 0.817 122 L CB 3.955 46.112 42.059 0.162 0.000 1.272 122 L HN 0.502 8.797 8.230 0.108 0.000 0.421 123 R N 5.302 125.846 120.500 0.074 0.000 2.561 123 R HA 0.686 nan 4.340 nan 0.000 0.297 123 R C -1.526 174.833 176.300 0.099 0.000 0.969 123 R CA -0.997 55.117 56.100 0.022 0.000 0.879 123 R CB 2.673 32.982 30.300 0.015 0.000 1.178 123 R HN 0.210 8.531 8.270 0.086 0.000 0.445 124 F N 1.356 121.258 119.950 -0.080 0.000 2.613 124 F HA 0.334 nan 4.527 nan 0.000 0.310 124 F C -2.484 173.217 175.800 -0.165 0.000 1.085 124 F CA -2.288 55.644 58.000 -0.113 0.000 0.945 124 F CB 3.384 42.255 39.000 -0.215 0.000 1.298 124 F HN 0.144 8.136 8.300 -0.514 0.000 0.455 125 K N 1.430 121.758 120.400 -0.120 0.000 2.258 125 K HA 0.187 nan 4.320 nan 0.000 0.284 125 K C -0.129 176.345 176.600 -0.211 0.000 1.051 125 K CA -0.629 55.369 56.287 -0.481 0.000 0.923 125 K CB 0.923 33.109 32.500 -0.524 0.000 1.046 125 K HN 0.276 8.563 8.250 0.062 0.000 0.474 126 A N 8.187 130.816 122.820 -0.317 0.000 2.990 126 A HA 0.331 nan 4.320 nan 0.000 0.282 126 A C 0.192 177.713 177.584 -0.105 0.000 1.688 126 A CA -0.524 51.436 52.037 -0.128 0.000 1.391 126 A CB -0.932 17.977 19.000 -0.150 0.000 1.112 126 A HN 0.813 8.680 8.150 -0.472 0.000 0.588 127 T N -1.877 112.630 114.554 -0.079 0.000 2.951 127 T HA -0.157 nan 4.350 nan 0.000 0.268 127 T C 0.287 174.992 174.700 0.008 0.000 1.073 127 T CA 1.462 63.532 62.100 -0.049 0.000 1.134 127 T CB 0.084 68.927 68.868 -0.042 0.000 0.884 127 T HN 0.055 8.232 8.240 -0.058 0.029 0.479 128 K N 0.613 121.033 120.400 0.032 0.000 2.323 128 K HA 0.497 nan 4.320 nan 0.000 0.259 128 K C -2.760 173.989 176.600 0.248 0.000 0.947 128 K CA -3.179 53.194 56.287 0.144 0.000 0.819 128 K CB 1.667 34.299 32.500 0.220 0.000 1.109 128 K HN -0.316 7.916 8.250 -0.030 0.000 0.429 129 P HA 0.051 nan 4.420 nan 0.000 0.280 129 P C -1.282 176.085 177.300 0.112 0.000 1.244 129 P CA -0.886 62.372 63.100 0.263 0.000 0.784 129 P CB 0.797 32.658 31.700 0.268 0.000 0.913 130 G N -0.203 108.571 108.800 -0.044 0.000 2.368 130 G HA2 -0.097 nan 3.960 nan 0.000 0.302 130 G HA3 -0.097 nan 3.960 nan 0.000 0.302 130 G C -2.347 172.245 174.900 -0.513 0.000 1.329 130 G CA 0.031 44.545 45.100 -0.977 0.000 0.935 130 G HN 0.079 8.402 8.290 0.237 0.109 0.590 131 V N -4.815 114.674 119.914 -0.708 0.000 2.539 131 V HA 1.019 nan 4.120 nan 0.000 0.292 131 V C -1.610 174.264 176.094 -0.367 0.000 1.045 131 V CA -3.021 59.120 62.300 -0.265 0.000 0.945 131 V CB 0.502 32.216 31.823 -0.182 0.000 0.993 131 V HN 0.390 8.005 8.190 -0.959 0.000 0.464 132 F N 2.635 122.549 119.950 -0.060 0.000 2.578 132 F HA 0.548 nan 4.527 nan 0.000 0.311 132 F C -1.189 174.588 175.800 -0.039 0.000 1.094 132 F CA -1.459 56.543 58.000 0.003 0.000 0.923 132 F CB 3.941 42.982 39.000 0.067 0.000 1.230 132 F HN 0.505 8.981 8.300 0.294 0.000 0.450 133 V N -0.327 119.634 119.914 0.079 0.000 3.083 133 V HA 0.621 nan 4.120 nan 0.000 0.306 133 V C -1.876 174.074 176.094 -0.239 0.000 1.077 133 V CA -2.210 60.004 62.300 -0.143 0.000 1.073 133 V CB 1.068 32.786 31.823 -0.174 0.000 1.081 133 V HN 0.652 8.922 8.190 0.134 0.000 0.474 134 Y N -1.142 118.983 120.300 -0.293 0.000 2.512 134 Y HA 1.101 nan 4.550 nan 0.000 0.348 134 Y C -2.425 173.300 175.900 -0.292 0.000 0.990 134 Y CA -2.874 54.922 58.100 -0.506 0.000 1.033 134 Y CB 2.231 40.179 38.460 -0.854 0.000 1.259 134 Y HN -0.023 7.780 8.280 -0.618 0.107 0.461 135 H N -3.316 115.721 119.070 -0.055 0.000 3.014 135 H HA 0.538 nan 4.556 nan 0.000 0.337 135 H C -2.168 173.315 175.328 0.258 0.000 1.320 135 H CA -1.738 54.394 56.048 0.141 0.000 1.128 135 H CB 2.464 32.244 29.762 0.031 0.000 1.862 135 H HN 0.687 8.677 8.280 -0.483 0.000 0.536 136 C N 1.138 120.759 119.300 0.535 0.000 2.601 136 C HA 0.278 nan 4.460 nan 0.000 0.409 136 C C -1.307 173.897 174.990 0.356 0.000 1.293 136 C CA -0.969 58.287 59.018 0.397 0.000 2.101 136 C CB 0.153 28.097 27.740 0.340 0.000 2.639 136 C HN 0.060 8.637 8.230 0.577 0.000 0.592 137 A N 7.176 130.114 122.820 0.196 0.000 3.300 137 A HA 0.491 nan 4.320 nan 0.000 0.300 137 A C -3.070 174.530 177.584 0.027 0.000 1.099 137 A CA -1.892 50.238 52.037 0.155 0.000 0.846 137 A CB 0.494 19.613 19.000 0.198 0.000 1.255 137 A HN 0.621 9.226 8.150 0.151 -0.365 0.519 138 P HA 0.349 nan 4.420 nan 0.000 0.276 138 P C -2.514 174.742 177.300 -0.073 0.000 1.253 138 P CA -1.614 61.399 63.100 -0.144 0.000 0.766 138 P CB -0.305 31.175 31.700 -0.366 0.000 0.845 139 P HA -0.262 nan 4.420 nan 0.000 0.261 139 P C 0.181 177.475 177.300 -0.010 0.000 1.183 139 P CA 1.321 64.418 63.100 -0.005 0.000 0.761 139 P CB -0.231 31.469 31.700 -0.001 0.000 0.785 140 G N 3.379 112.186 108.800 0.011 0.000 2.217 140 G HA2 -0.299 nan 3.960 nan 0.000 0.246 140 G HA3 -0.299 nan 3.960 nan 0.000 0.246 140 G C -0.419 174.508 174.900 0.045 0.000 0.990 140 G CA 0.216 45.326 45.100 0.016 0.000 0.627 140 G HN 0.241 8.545 8.290 0.024 0.000 0.522 141 M N -1.288 118.345 119.600 0.055 0.000 3.039 141 M HA 0.227 nan 4.480 nan 0.000 0.442 141 M C 0.500 176.907 176.300 0.178 0.000 1.408 141 M CA -0.565 54.834 55.300 0.165 0.000 0.804 141 M CB 0.253 32.953 32.600 0.166 0.000 1.471 141 M HN -0.021 8.200 8.290 0.015 0.078 0.516 142 V N 3.797 123.781 119.914 0.117 0.000 2.219 142 V HA -0.287 nan 4.120 nan 0.000 0.248 142 V C 0.076 176.278 176.094 0.180 0.000 1.053 142 V CA 6.112 68.489 62.300 0.129 0.000 1.009 142 V CB -2.896 28.996 31.823 0.115 0.000 0.636 142 V HN 0.354 8.600 8.190 0.093 0.000 0.445 143 P HA -0.167 nan 4.420 nan 0.000 0.218 143 P C 1.027 178.481 177.300 0.257 0.000 1.148 143 P CA 2.940 66.125 63.100 0.141 0.000 0.822 143 P CB -0.316 31.425 31.700 0.069 0.000 0.784 144 W N -0.226 121.168 121.300 0.155 0.000 2.335 144 W HA -0.345 nan 4.660 nan 0.000 0.311 144 W C 1.310 177.982 176.519 0.255 0.000 1.213 144 W CA 3.290 60.767 57.345 0.220 0.000 1.274 144 W CB -0.545 29.135 29.460 0.367 0.000 1.148 144 W HN -0.273 8.176 8.180 0.474 0.015 0.498 145 H N -2.246 116.896 119.070 0.121 0.000 2.326 145 H HA -0.418 nan 4.556 nan 0.000 0.301 145 H C 2.604 177.918 175.328 -0.023 0.000 1.081 145 H CA 4.056 60.078 56.048 -0.043 0.000 1.334 145 H CB 0.440 30.243 29.762 0.068 0.000 1.385 145 H HN -0.625 8.028 8.280 0.622 0.000 0.504 146 V N -0.812 119.203 119.914 0.168 0.000 2.295 146 V HA -0.310 nan 4.120 nan 0.000 0.246 146 V C 2.392 178.504 176.094 0.030 0.000 1.049 146 V CA 4.441 66.783 62.300 0.070 0.000 1.024 146 V CB -0.397 31.410 31.823 -0.026 0.000 0.648 146 V HN -0.412 7.913 8.190 0.225 0.000 0.447 147 V N -7.301 112.660 119.914 0.079 0.000 3.623 147 V HA -0.030 nan 4.120 nan 0.000 0.274 147 V C 0.305 176.497 176.094 0.164 0.000 1.244 147 V CA 1.311 63.687 62.300 0.126 0.000 1.182 147 V CB -2.144 29.859 31.823 0.300 0.000 0.925 147 V HN 0.030 8.287 8.190 0.112 0.000 0.462 148 S N -0.159 115.573 115.700 0.054 0.000 2.568 148 S HA 0.285 nan 4.470 nan 0.000 0.232 148 S C -0.169 174.480 174.600 0.083 0.000 0.975 148 S CA -0.190 58.034 58.200 0.040 0.000 0.949 148 S CB 0.854 63.861 63.200 -0.320 0.000 0.829 148 S HN -0.332 7.759 8.310 -0.003 0.217 0.479 149 G N 0.003 108.830 108.800 0.044 0.000 2.175 149 G HA2 -0.431 nan 3.960 nan 0.000 0.244 149 G HA3 -0.431 nan 3.960 nan 0.000 0.244 149 G C -0.561 174.337 174.900 -0.003 0.000 0.982 149 G CA 0.538 45.645 45.100 0.012 0.000 0.641 149 G HN -0.230 7.974 8.290 -0.005 0.083 0.527 150 M N 3.724 123.309 119.600 -0.026 0.000 3.596 150 M HA -0.078 nan 4.480 nan 0.000 0.219 150 M C -2.607 173.844 176.300 0.252 0.000 1.471 150 M CA -0.295 54.994 55.300 -0.018 0.000 1.644 150 M CB -1.509 30.989 32.600 -0.169 0.000 1.083 150 M HN -0.595 7.621 8.290 -0.039 0.050 0.579 151 N N -2.175 116.676 118.700 0.251 0.000 2.710 151 N HA 0.693 nan 4.740 nan 0.000 0.257 151 N C -1.790 173.628 175.510 -0.154 0.000 1.327 151 N CA -0.600 52.514 53.050 0.106 0.000 0.861 151 N CB 3.292 41.788 38.487 0.015 0.000 1.532 151 N HN -0.286 8.153 8.380 0.189 0.055 0.499 152 G N -2.350 105.967 108.800 -0.806 0.000 2.896 152 G HA2 0.657 nan 3.960 nan 0.000 0.247 152 G HA3 0.657 nan 3.960 nan 0.000 0.247 152 G C -2.966 171.356 174.900 -0.963 0.000 1.187 152 G CA -0.740 43.835 45.100 -0.876 0.000 0.837 152 G HN 0.702 8.373 8.290 -1.033 0.000 0.559 153 A N -2.155 120.181 122.820 -0.806 0.000 2.601 153 A HA 0.969 nan 4.320 nan 0.000 0.291 153 A C -2.524 175.016 177.584 -0.073 0.000 1.075 153 A CA -0.307 51.512 52.037 -0.364 0.000 0.671 153 A CB 3.131 21.898 19.000 -0.387 0.000 1.277 153 A HN -0.318 7.479 8.150 -0.588 0.000 0.417 154 I N -5.973 114.633 120.570 0.062 0.000 3.042 154 I HA 1.030 nan 4.170 nan 0.000 0.310 154 I C -2.495 173.656 176.117 0.056 0.000 1.117 154 I CA -2.364 58.978 61.300 0.069 0.000 1.003 154 I CB 4.480 42.589 38.000 0.182 0.000 1.228 154 I HN 0.767 9.039 8.210 0.104 0.000 0.443 155 M N 1.980 121.587 119.600 0.012 0.000 2.263 155 M HA 0.553 nan 4.480 nan 0.000 0.295 155 M C -2.395 173.939 176.300 0.055 0.000 1.028 155 M CA -1.225 54.100 55.300 0.042 0.000 0.921 155 M CB 3.819 36.392 32.600 -0.045 0.000 1.601 155 M HN 0.328 8.599 8.290 -0.031 0.000 0.440 156 V N 6.966 126.976 119.914 0.159 0.000 2.275 156 V HA 0.552 nan 4.120 nan 0.000 0.272 156 V C -0.876 175.316 176.094 0.163 0.000 1.028 156 V CA -1.167 61.201 62.300 0.113 0.000 0.810 156 V CB -0.428 31.494 31.823 0.164 0.000 1.043 156 V HN 0.963 9.188 8.190 0.240 0.109 0.453 157 L N 7.825 129.018 121.223 -0.050 0.000 2.417 157 L HA 0.305 nan 4.340 nan 0.000 0.268 157 L C -1.967 174.925 176.870 0.036 0.000 1.158 157 L CA -2.206 52.589 54.840 -0.077 0.000 0.819 157 L CB 0.509 42.376 42.059 -0.321 0.000 1.112 157 L HN 0.571 8.659 8.230 -0.236 0.000 0.458 158 P HA 0.050 nan 4.420 nan 0.000 0.269 158 P C -0.117 177.304 177.300 0.201 0.000 1.209 158 P CA 0.092 63.264 63.100 0.121 0.000 0.776 158 P CB 0.550 32.298 31.700 0.080 0.000 0.876 159 R N 2.228 122.842 120.500 0.189 0.000 2.249 159 R HA -0.283 nan 4.340 nan 0.000 0.230 159 R C 0.927 177.289 176.300 0.104 0.000 1.121 159 R CA 2.953 59.153 56.100 0.166 0.000 0.997 159 R CB -0.368 29.975 30.300 0.071 0.000 0.867 159 R HN 0.547 8.901 8.270 0.141 0.000 0.465 160 E N -3.836 116.438 120.200 0.124 0.000 2.499 160 E HA 0.094 nan 4.350 nan 0.000 0.199 160 E C 0.091 176.781 176.600 0.150 0.000 1.016 160 E CA -1.238 55.245 56.400 0.138 0.000 0.933 160 E CB -0.999 28.799 29.700 0.162 0.000 1.050 160 E HN -0.187 8.189 8.360 0.132 0.064 0.462 161 G N -0.272 108.580 108.800 0.087 0.000 2.782 161 G HA2 -0.376 nan 3.960 nan 0.000 0.228 161 G HA3 -0.376 nan 3.960 nan 0.000 0.228 161 G C -1.307 173.511 174.900 -0.136 0.000 1.372 161 G CA -0.340 44.729 45.100 -0.052 0.000 0.862 161 G HN -0.086 8.117 8.290 0.138 0.170 0.547 162 L N -0.349 120.689 121.223 -0.307 0.000 2.436 162 L HA 0.130 nan 4.340 nan 0.000 0.265 162 L C -0.494 176.123 176.870 -0.421 0.000 1.168 162 L CA -0.035 54.584 54.840 -0.368 0.000 0.815 162 L CB 0.386 42.181 42.059 -0.441 0.000 1.109 162 L HN 0.316 8.376 8.230 -0.284 0.000 0.462 163 H N -0.792 118.213 119.070 -0.107 0.000 3.016 163 H HA 0.604 nan 4.556 nan 0.000 0.362 163 H C -1.607 173.714 175.328 -0.011 0.000 1.233 163 H CA -1.042 54.959 56.048 -0.078 0.000 1.124 163 H CB 4.396 34.137 29.762 -0.035 0.000 1.850 163 H HN -0.080 8.246 8.280 0.077 0.000 0.549 164 D N -0.410 119.995 120.400 0.009 0.000 2.447 164 D HA 0.054 nan 4.640 nan 0.000 0.265 164 D C 1.952 178.311 176.300 0.099 0.000 1.250 164 D CA -1.400 52.590 54.000 -0.017 0.000 1.046 164 D CB 0.837 41.610 40.800 -0.045 0.000 1.095 164 D HN 0.497 8.748 8.370 -0.021 0.106 0.555 165 G N -3.710 105.138 108.800 0.081 0.000 2.625 165 G HA2 -0.230 nan 3.960 nan 0.000 0.214 165 G HA3 -0.230 nan 3.960 nan 0.000 0.214 165 G C 0.301 175.234 174.900 0.055 0.000 1.132 165 G CA 1.751 46.894 45.100 0.073 0.000 0.782 165 G HN 0.467 8.802 8.290 0.074 0.000 0.538 166 K N -1.021 119.411 120.400 0.052 0.000 2.399 166 K HA 0.142 nan 4.320 nan 0.000 0.204 166 K C 0.071 176.692 176.600 0.034 0.000 1.023 166 K CA -1.273 55.036 56.287 0.036 0.000 1.127 166 K CB 0.058 32.577 32.500 0.032 0.000 0.856 166 K HN -0.428 8.051 8.250 0.061 -0.193 0.514 167 G N -0.899 107.930 108.800 0.049 0.000 2.241 167 G HA2 -0.456 nan 3.960 nan 0.000 0.244 167 G HA3 -0.456 nan 3.960 nan 0.000 0.244 167 G C -0.406 174.575 174.900 0.134 0.000 0.998 167 G CA 0.008 45.133 45.100 0.042 0.000 0.621 167 G HN -0.355 7.930 8.290 0.067 0.045 0.519 168 K N 3.098 123.550 120.400 0.087 0.000 2.451 168 K HA -0.034 nan 4.320 nan 0.000 0.280 168 K C -0.813 175.798 176.600 0.018 0.000 1.020 168 K CA -0.428 55.892 56.287 0.054 0.000 1.008 168 K CB 0.876 33.382 32.500 0.009 0.000 0.917 168 K HN -0.445 7.896 8.250 0.059 -0.055 0.478 169 A N 5.350 128.141 122.820 -0.049 0.000 2.462 169 A HA 0.141 nan 4.320 nan 0.000 0.243 169 A C -0.721 176.659 177.584 -0.341 0.000 1.076 169 A CA 0.464 52.299 52.037 -0.337 0.000 0.773 169 A CB 0.446 19.250 19.000 -0.326 0.000 1.010 169 A HN 0.379 8.527 8.150 -0.004 0.000 0.493 170 L N 3.512 124.465 121.223 -0.451 0.000 2.353 170 L HA 0.138 nan 4.340 nan 0.000 0.270 170 L C -1.169 175.571 176.870 -0.217 0.000 1.003 170 L CA -0.686 53.858 54.840 -0.493 0.000 0.862 170 L CB 0.895 42.457 42.059 -0.827 0.000 1.221 170 L HN 0.053 7.835 8.230 -0.561 0.112 0.430 171 T N 6.009 120.547 114.554 -0.026 0.000 2.772 171 T HA 0.364 nan 4.350 nan 0.000 0.288 171 T C -0.871 173.938 174.700 0.181 0.000 0.994 171 T CA -0.895 61.187 62.100 -0.030 0.000 0.951 171 T CB 0.444 69.244 68.868 -0.112 0.000 0.933 171 T HN 0.213 8.452 8.240 -0.001 0.000 0.447 172 Y N 3.107 123.548 120.300 0.235 0.000 2.307 172 Y HA 0.086 nan 4.550 nan 0.000 0.324 172 Y C -0.876 175.001 175.900 -0.040 0.000 1.238 172 Y CA -1.730 56.372 58.100 0.003 0.000 1.280 172 Y CB 0.958 39.361 38.460 -0.096 0.000 1.248 172 Y HN 0.038 8.291 8.280 -0.437 -0.235 0.508 173 D N 1.558 122.004 120.400 0.077 0.000 2.216 173 D HA 0.019 nan 4.640 nan 0.000 0.208 173 D C -0.075 176.274 176.300 0.082 0.000 0.960 173 D CA 2.333 56.353 54.000 0.033 0.000 0.861 173 D CB 0.968 41.776 40.800 0.014 0.000 0.985 173 D HN 0.582 8.854 8.370 0.034 0.118 0.493 174 K N -2.430 118.048 120.400 0.131 0.000 2.480 174 K HA 0.420 nan 4.320 nan 0.000 0.258 174 K C -2.161 174.446 176.600 0.011 0.000 0.990 174 K CA -1.477 54.835 56.287 0.042 0.000 0.857 174 K CB 4.790 37.252 32.500 -0.063 0.000 1.384 174 K HN -0.424 7.903 8.250 0.128 0.000 0.446 175 I N -0.434 120.031 120.570 -0.176 0.000 2.644 175 I HA 0.561 nan 4.170 nan 0.000 0.291 175 I C -2.702 173.233 176.117 -0.304 0.000 1.180 175 I CA -0.838 60.310 61.300 -0.254 0.000 1.040 175 I CB 2.489 40.323 38.000 -0.276 0.000 1.255 175 I HN -0.041 8.019 8.210 -0.249 0.000 0.422 176 Y N 4.670 124.946 120.300 -0.040 0.000 2.524 176 Y HA 0.437 nan 4.550 nan 0.000 0.344 176 Y C -2.249 173.645 175.900 -0.011 0.000 1.012 176 Y CA -2.212 55.844 58.100 -0.073 0.000 1.068 176 Y CB 4.065 42.443 38.460 -0.138 0.000 1.249 176 Y HN 0.413 8.734 8.280 0.069 0.000 0.468 177 Y N 2.407 122.716 120.300 0.014 0.000 2.345 177 Y HA 0.472 nan 4.550 nan 0.000 0.331 177 Y C -1.715 174.097 175.900 -0.146 0.000 0.959 177 Y CA -2.299 55.766 58.100 -0.058 0.000 1.204 177 Y CB 1.019 39.454 38.460 -0.041 0.000 1.135 177 Y HN 0.395 8.661 8.280 0.181 0.123 0.477 178 V N 9.913 129.559 119.914 -0.447 0.000 2.318 178 V HA 0.208 nan 4.120 nan 0.000 0.271 178 V C -1.232 174.324 176.094 -0.896 0.000 1.030 178 V CA -1.397 60.449 62.300 -0.757 0.000 0.844 178 V CB -0.092 31.246 31.823 -0.809 0.000 1.015 178 V HN 0.921 8.942 8.190 -0.109 0.103 0.460 179 G N 6.887 115.135 108.800 -0.920 0.000 2.327 179 G HA2 0.267 nan 3.960 nan 0.000 0.302 179 G HA3 0.267 nan 3.960 nan 0.000 0.302 179 G C -2.448 172.307 174.900 -0.241 0.000 1.113 179 G CA -1.138 43.635 45.100 -0.546 0.000 0.921 179 G HN 0.245 7.986 8.290 -0.916 0.000 0.425 180 E N 6.018 126.167 120.200 -0.084 0.000 2.227 180 E HA 0.286 nan 4.350 nan 0.000 0.282 180 E C -1.872 174.704 176.600 -0.040 0.000 1.015 180 E CA -1.066 55.408 56.400 0.123 0.000 0.823 180 E CB 1.853 31.771 29.700 0.364 0.000 1.081 180 E HN -0.257 8.065 8.360 -0.064 0.000 0.396 181 Q N 6.972 126.680 119.800 -0.153 0.000 2.321 181 Q HA 0.273 nan 4.340 nan 0.000 0.270 181 Q C -1.873 173.847 176.000 -0.467 0.000 1.032 181 Q CA -1.969 53.606 55.803 -0.380 0.000 0.784 181 Q CB 3.546 31.898 28.738 -0.643 0.000 1.264 181 Q HN 0.951 9.040 8.270 -0.118 0.110 0.448 182 D N 4.610 124.779 120.400 -0.385 0.000 2.274 182 D HA 0.321 nan 4.640 nan 0.000 0.239 182 D C -1.121 174.916 176.300 -0.438 0.000 1.104 182 D CA -0.992 52.804 54.000 -0.340 0.000 0.840 182 D CB 0.188 40.898 40.800 -0.151 0.000 1.100 182 D HN 0.115 8.308 8.370 -0.295 0.000 0.477 183 F N 2.186 121.950 119.950 -0.310 0.000 2.458 183 F HA 0.297 nan 4.527 nan 0.000 0.330 183 F C -1.416 174.105 175.800 -0.464 0.000 1.082 183 F CA -1.196 56.665 58.000 -0.232 0.000 0.995 183 F CB 3.919 42.809 39.000 -0.185 0.000 1.170 183 F HN 0.518 8.681 8.300 -0.228 0.000 0.478 184 Y N 1.677 122.157 120.300 0.299 0.000 2.749 184 Y HA 0.210 nan 4.550 nan 0.000 0.343 184 Y C -0.879 175.143 175.900 0.202 0.000 1.015 184 Y CA -1.023 57.206 58.100 0.215 0.000 1.270 184 Y CB -0.298 38.259 38.460 0.162 0.000 1.097 184 Y HN 0.381 8.971 8.280 0.515 0.000 0.571 185 V N 5.904 125.986 119.914 0.280 0.000 2.350 185 V HA 0.224 nan 4.120 nan 0.000 0.276 185 V C -1.259 175.070 176.094 0.391 0.000 1.028 185 V CA -3.450 59.014 62.300 0.274 0.000 0.860 185 V CB -0.085 31.788 31.823 0.084 0.000 0.990 185 V HN 0.091 8.439 8.190 0.262 0.000 0.453 186 P HA 0.055 nan 4.420 nan 0.000 0.268 186 P C -1.880 175.589 177.300 0.282 0.000 1.208 186 P CA 0.027 63.305 63.100 0.297 0.000 0.777 186 P CB 0.680 32.583 31.700 0.338 0.000 0.875 187 R N -0.614 119.973 120.500 0.144 0.000 2.888 187 R HA 0.776 nan 4.340 nan 0.000 0.266 187 R C -1.086 175.221 176.300 0.011 0.000 1.020 187 R CA -1.474 54.636 56.100 0.018 0.000 0.963 187 R CB 3.952 34.182 30.300 -0.117 0.000 1.197 187 R HN -0.001 8.345 8.270 0.126 0.000 0.481 188 D N 0.483 120.865 120.400 -0.029 0.000 2.478 188 D HA 0.057 nan 4.640 nan 0.000 0.269 188 D C 1.522 177.804 176.300 -0.030 0.000 1.232 188 D CA -1.433 52.554 54.000 -0.022 0.000 1.059 188 D CB 0.583 41.362 40.800 -0.034 0.000 1.104 188 D HN 0.565 8.792 8.370 -0.061 0.106 0.566 189 E N -2.413 117.773 120.200 -0.022 0.000 2.401 189 E HA -0.252 nan 4.350 nan 0.000 0.199 189 E C 0.249 176.829 176.600 -0.033 0.000 1.023 189 E CA 2.364 58.751 56.400 -0.022 0.000 0.859 189 E CB -0.416 29.275 29.700 -0.015 0.000 0.780 189 E HN 0.388 8.737 8.360 -0.018 0.000 0.523 190 N N -3.359 115.314 118.700 -0.044 0.000 2.236 190 N HA 0.031 nan 4.740 nan 0.000 0.196 190 N C 0.324 175.788 175.510 -0.076 0.000 1.114 190 N CA 0.032 53.051 53.050 -0.051 0.000 0.859 190 N CB 0.900 39.361 38.487 -0.044 0.000 0.982 190 N HN -0.576 7.934 8.380 -0.045 -0.158 0.493 191 G N -0.244 108.496 108.800 -0.099 0.000 2.176 191 G HA2 -0.478 nan 3.960 nan 0.000 0.253 191 G HA3 -0.478 nan 3.960 nan 0.000 0.253 191 G C -1.355 173.388 174.900 -0.261 0.000 0.979 191 G CA 0.318 45.322 45.100 -0.160 0.000 0.641 191 G HN 0.051 8.150 8.290 -0.082 0.141 0.530 192 K N 0.843 121.128 120.400 -0.192 0.000 2.174 192 K HA 0.170 nan 4.320 nan 0.000 0.275 192 K C -0.309 176.173 176.600 -0.197 0.000 1.015 192 K CA -2.072 54.098 56.287 -0.194 0.000 0.933 192 K CB 1.440 33.892 32.500 -0.081 0.000 1.025 192 K HN -0.552 7.808 8.250 -0.128 -0.187 0.463 193 Y N 2.251 122.562 120.300 0.019 0.000 2.597 193 Y HA -0.105 nan 4.550 nan 0.000 0.336 193 Y C 0.404 176.298 175.900 -0.009 0.000 1.216 193 Y CA 1.475 59.594 58.100 0.032 0.000 1.463 193 Y CB 0.645 39.136 38.460 0.052 0.000 1.303 193 Y HN 0.173 8.360 8.280 -0.156 0.000 0.576 194 K N 3.875 124.370 120.400 0.157 0.000 2.098 194 K HA 0.109 nan 4.320 nan 0.000 0.261 194 K C -0.987 175.539 176.600 -0.125 0.000 0.987 194 K CA -0.761 55.493 56.287 -0.055 0.000 0.916 194 K CB 1.302 33.713 32.500 -0.147 0.000 1.039 194 K HN 0.169 8.579 8.250 0.267 0.000 0.455 195 K N 0.733 120.949 120.400 -0.306 0.000 2.324 195 K HA 0.260 nan 4.320 nan 0.000 0.253 195 K C -0.746 175.617 176.600 -0.395 0.000 0.932 195 K CA -0.789 55.381 56.287 -0.195 0.000 0.799 195 K CB 2.133 34.583 32.500 -0.083 0.000 1.154 195 K HN 0.108 8.156 8.250 -0.337 0.000 0.425 196 Y N 1.720 122.127 120.300 0.179 0.000 2.485 196 Y HA 0.223 nan 4.550 nan 0.000 0.345 196 Y C 0.850 176.895 175.900 0.242 0.000 0.998 196 Y CA -1.164 57.045 58.100 0.182 0.000 1.059 196 Y CB 2.414 40.969 38.460 0.159 0.000 1.234 196 Y HN 0.503 8.993 8.280 0.350 0.000 0.461 197 E N 3.377 123.730 120.200 0.255 0.000 2.015 197 E HA -0.290 nan 4.350 nan 0.000 0.191 197 E C -0.133 176.546 176.600 0.132 0.000 0.991 197 E CA 2.742 59.250 56.400 0.180 0.000 0.802 197 E CB 0.535 30.299 29.700 0.107 0.000 0.759 197 E HN 0.587 9.080 8.360 0.222 0.000 0.447 198 A N -3.279 119.549 122.820 0.015 0.000 2.340 198 A HA 0.487 nan 4.320 nan 0.000 0.331 198 A C -1.677 175.676 177.584 -0.385 0.000 1.140 198 A CA -3.235 48.713 52.037 -0.149 0.000 0.801 198 A CB 0.491 19.470 19.000 -0.036 0.000 1.234 198 A HN -0.637 7.829 8.150 0.075 -0.271 0.469 199 P HA -0.198 nan 4.420 nan 0.000 0.216 199 P C 1.415 178.755 177.300 0.067 0.000 1.150 199 P CA 2.256 65.142 63.100 -0.357 0.000 0.837 199 P CB 0.201 31.797 31.700 -0.173 0.000 0.786 200 G N -1.834 107.016 108.800 0.083 0.000 2.469 200 G HA2 -0.351 nan 3.960 nan 0.000 0.219 200 G HA3 -0.351 nan 3.960 nan 0.000 0.219 200 G C 1.075 175.987 174.900 0.019 0.000 1.150 200 G CA 2.047 47.205 45.100 0.096 0.000 0.763 200 G HN 0.595 8.891 8.290 0.017 0.003 0.561 201 D N 1.490 121.888 120.400 -0.003 0.000 2.351 201 D HA -0.158 nan 4.640 nan 0.000 0.216 201 D C 0.510 176.686 176.300 -0.208 0.000 0.968 201 D CA 1.916 55.922 54.000 0.010 0.000 0.899 201 D CB -0.723 40.169 40.800 0.154 0.000 0.907 201 D HN -0.518 7.732 8.370 -0.009 0.114 0.514 202 A N -2.623 119.978 122.820 -0.366 0.000 2.169 202 A HA 0.071 nan 4.320 nan 0.000 0.210 202 A C 0.929 178.342 177.584 -0.286 0.000 1.168 202 A CA 0.946 52.508 52.037 -0.791 0.000 0.813 202 A CB 0.264 18.916 19.000 -0.580 0.000 0.861 202 A HN 0.044 7.917 8.150 -0.140 0.192 0.481 203 Y N 0.722 120.856 120.300 -0.277 0.000 2.014 203 Y HA -0.657 nan 4.550 nan 0.000 0.272 203 Y C 1.141 176.793 175.900 -0.414 0.000 1.164 203 Y CA 4.786 62.537 58.100 -0.581 0.000 1.114 203 Y CB 0.133 38.023 38.460 -0.950 0.000 0.961 203 Y HN -0.507 7.676 8.280 0.016 0.107 0.489 204 E N -3.043 116.977 120.200 -0.299 0.000 2.049 204 E HA -0.469 nan 4.350 nan 0.000 0.198 204 E C 2.470 178.920 176.600 -0.250 0.000 1.007 204 E CA 3.579 59.811 56.400 -0.281 0.000 0.809 204 E CB -0.991 28.662 29.700 -0.078 0.000 0.749 204 E HN 0.392 8.715 8.360 -0.061 0.000 0.450 205 D N -2.196 118.112 120.400 -0.154 0.000 2.144 205 D HA -0.180 nan 4.640 nan 0.000 0.200 205 D C 2.435 178.701 176.300 -0.056 0.000 0.978 205 D CA 2.868 56.836 54.000 -0.054 0.000 0.833 205 D CB -0.376 40.464 40.800 0.067 0.000 0.961 205 D HN 0.235 8.516 8.370 -0.149 0.000 0.470 206 T N 3.328 117.814 114.554 -0.114 0.000 2.821 206 T HA -0.167 nan 4.350 nan 0.000 0.267 206 T C 2.121 176.761 174.700 -0.100 0.000 1.046 206 T CA 4.385 66.476 62.100 -0.014 0.000 1.139 206 T CB -0.191 68.741 68.868 0.107 0.000 0.871 206 T HN -0.216 7.805 8.240 -0.197 0.101 0.454 207 V N 2.411 122.126 119.914 -0.331 0.000 2.332 207 V HA -0.505 nan 4.120 nan 0.000 0.248 207 V C 1.464 177.440 176.094 -0.196 0.000 1.055 207 V CA 4.849 66.932 62.300 -0.361 0.000 1.038 207 V CB -1.063 30.393 31.823 -0.611 0.000 0.651 207 V HN 0.286 8.181 8.190 -0.492 0.000 0.450 208 K N -1.310 119.004 120.400 -0.144 0.000 2.063 208 K HA -0.381 nan 4.320 nan 0.000 0.208 208 K C 2.253 178.843 176.600 -0.015 0.000 1.048 208 K CA 3.383 59.630 56.287 -0.067 0.000 0.928 208 K CB -0.373 32.105 32.500 -0.038 0.000 0.713 208 K HN -0.606 7.540 8.250 -0.174 0.000 0.442 209 V N -1.164 118.768 119.914 0.030 0.000 2.379 209 V HA -0.285 nan 4.120 nan 0.000 0.245 209 V C 2.501 178.654 176.094 0.098 0.000 1.044 209 V CA 3.454 65.829 62.300 0.125 0.000 1.036 209 V CB -0.492 31.474 31.823 0.240 0.000 0.664 209 V HN -0.711 7.404 8.190 0.021 0.088 0.453 210 M N -0.287 119.256 119.600 -0.095 0.000 2.106 210 M HA -0.490 nan 4.480 nan 0.000 0.259 210 M C 2.493 178.649 176.300 -0.240 0.000 1.068 210 M CA 4.414 59.433 55.300 -0.469 0.000 1.100 210 M CB -0.454 31.861 32.600 -0.475 0.000 1.351 210 M HN 0.064 8.312 8.290 -0.070 0.000 0.404 211 R N -2.495 117.931 120.500 -0.125 0.000 2.193 211 R HA -0.237 nan 4.340 nan 0.000 0.229 211 R C 1.633 177.923 176.300 -0.018 0.000 1.110 211 R CA 2.656 58.715 56.100 -0.070 0.000 0.988 211 R CB -0.383 29.881 30.300 -0.059 0.000 0.871 211 R HN -0.109 8.081 8.270 -0.120 0.008 0.458 212 T N -5.034 109.532 114.554 0.020 0.000 3.035 212 T HA -0.097 nan 4.350 nan 0.000 0.268 212 T C 0.861 175.610 174.700 0.081 0.000 1.109 212 T CA 0.466 62.600 62.100 0.056 0.000 1.119 212 T CB 0.107 69.027 68.868 0.086 0.000 0.900 212 T HN -0.277 7.812 8.240 0.025 0.166 0.503 213 L N -3.189 118.090 121.223 0.093 0.000 4.179 213 L HA -0.421 nan 4.340 nan 0.000 0.418 213 L C -1.262 175.736 176.870 0.212 0.000 1.168 213 L CA 0.441 55.363 54.840 0.137 0.000 0.972 213 L CB -2.421 39.682 42.059 0.074 0.000 2.005 213 L HN -0.162 7.913 8.230 0.047 0.183 0.935 214 T N 0.894 115.600 114.554 0.253 0.000 2.977 214 T HA 0.417 nan 4.350 nan 0.000 0.346 214 T C -2.161 172.627 174.700 0.146 0.000 1.140 214 T CA -1.947 60.252 62.100 0.164 0.000 1.040 214 T CB 0.644 69.572 68.868 0.101 0.000 1.046 214 T HN -0.599 7.752 8.240 0.269 0.050 0.494 215 P HA 0.127 nan 4.420 nan 0.000 0.271 215 P C -0.220 176.975 177.300 -0.175 0.000 1.218 215 P CA -0.377 62.444 63.100 -0.466 0.000 0.780 215 P CB 0.884 32.219 31.700 -0.608 0.000 0.901 216 T N -3.607 110.891 114.554 -0.094 0.000 3.043 216 T HA -0.055 nan 4.350 nan 0.000 0.263 216 T C 0.011 174.578 174.700 -0.222 0.000 1.094 216 T CA 0.923 63.031 62.100 0.012 0.000 1.127 216 T CB 0.396 69.430 68.868 0.277 0.000 0.905 216 T HN 0.281 8.427 8.240 -0.156 0.000 0.490 217 H N -2.248 116.752 119.070 -0.117 0.000 2.974 217 H HA 0.313 nan 4.556 nan 0.000 0.366 217 H C -2.375 172.867 175.328 -0.144 0.000 1.155 217 H CA -0.672 55.318 56.048 -0.097 0.000 1.186 217 H CB 3.711 33.457 29.762 -0.026 0.000 1.799 217 H HN -0.695 7.556 8.280 0.014 0.037 0.541 218 V N 3.776 123.649 119.914 -0.069 0.000 2.447 218 V HA 0.624 nan 4.120 nan 0.000 0.292 218 V C -1.870 174.079 176.094 -0.241 0.000 1.021 218 V CA -0.831 61.365 62.300 -0.172 0.000 0.850 218 V CB 1.064 32.770 31.823 -0.194 0.000 1.005 218 V HN 0.322 8.336 8.190 -0.086 0.125 0.426 219 V N -0.264 119.513 119.914 -0.228 0.000 3.141 219 V HA 0.821 nan 4.120 nan 0.000 0.312 219 V C -1.838 174.157 176.094 -0.166 0.000 1.157 219 V CA -3.229 58.910 62.300 -0.268 0.000 1.041 219 V CB 3.734 35.519 31.823 -0.062 0.000 1.071 219 V HN 0.573 8.637 8.190 -0.210 0.000 0.441 220 F N -0.321 119.554 119.950 -0.125 0.000 2.469 220 F HA 0.539 nan 4.527 nan 0.000 0.332 220 F C 0.555 176.258 175.800 -0.162 0.000 1.103 220 F CA -3.684 54.212 58.000 -0.173 0.000 0.979 220 F CB 1.753 40.653 39.000 -0.168 0.000 1.137 220 F HN -0.117 8.083 8.300 -0.166 0.000 0.463 221 N N 4.096 122.795 118.700 -0.002 0.000 2.727 221 N HA -0.436 nan 4.740 nan 0.000 0.249 221 N C 0.132 175.641 175.510 -0.003 0.000 1.048 221 N CA 0.872 53.888 53.050 -0.057 0.000 0.714 221 N CB -0.511 37.927 38.487 -0.082 0.000 0.959 221 N HN 0.687 9.033 8.380 -0.057 0.000 0.544 222 G N -5.023 103.793 108.800 0.026 0.000 2.245 222 G HA2 -0.367 nan 3.960 nan 0.000 0.264 222 G HA3 -0.367 nan 3.960 nan 0.000 0.264 222 G C -1.613 173.358 174.900 0.119 0.000 0.985 222 G CA 0.643 45.808 45.100 0.109 0.000 0.625 222 G HN 0.523 8.812 8.290 -0.002 0.000 0.536 223 A N -2.534 120.313 122.820 0.045 0.000 2.612 223 A HA 0.191 nan 4.320 nan 0.000 0.293 223 A C -1.397 176.171 177.584 -0.027 0.000 1.075 223 A CA -0.858 51.183 52.037 0.006 0.000 0.680 223 A CB 2.394 21.377 19.000 -0.029 0.000 1.279 223 A HN -0.812 7.293 8.150 0.024 0.059 0.411 224 V N -0.078 119.819 119.914 -0.028 0.000 2.509 224 V HA -0.342 nan 4.120 nan 0.000 0.297 224 V C 1.123 177.181 176.094 -0.060 0.000 1.014 224 V CA 2.310 64.579 62.300 -0.052 0.000 1.127 224 V CB -1.440 30.377 31.823 -0.011 0.000 0.925 224 V HN 0.351 8.531 8.190 -0.015 0.000 0.480 225 G N 6.400 115.144 108.800 -0.095 0.000 2.155 225 G HA2 -0.450 nan 3.960 nan 0.000 0.257 225 G HA3 -0.450 nan 3.960 nan 0.000 0.257 225 G C 0.293 175.151 174.900 -0.070 0.000 0.983 225 G CA 0.383 45.428 45.100 -0.093 0.000 0.676 225 G HN 0.644 8.853 8.290 -0.136 0.000 0.528 226 A N 1.729 124.519 122.820 -0.050 0.000 1.948 226 A HA -0.225 nan 4.320 nan 0.000 0.220 226 A C 0.583 178.135 177.584 -0.053 0.000 1.177 226 A CA 2.622 54.637 52.037 -0.036 0.000 0.636 226 A CB -0.216 18.772 19.000 -0.020 0.000 0.815 226 A HN -0.040 7.947 8.150 -0.051 0.133 0.449 227 L N -2.646 118.536 121.223 -0.068 0.000 3.064 227 L HA 0.169 nan 4.340 nan 0.000 0.233 227 L C -1.036 175.752 176.870 -0.135 0.000 1.333 227 L CA -1.473 53.294 54.840 -0.121 0.000 1.140 227 L CB -1.592 40.376 42.059 -0.152 0.000 1.519 227 L HN -0.167 8.024 8.230 -0.042 0.014 0.493 228 T N -6.657 107.838 114.554 -0.099 0.000 2.888 228 T HA 0.585 nan 4.350 nan 0.000 0.288 228 T C 0.750 175.471 174.700 0.035 0.000 1.063 228 T CA -2.506 59.562 62.100 -0.053 0.000 1.010 228 T CB 3.433 72.219 68.868 -0.137 0.000 1.214 228 T HN -0.426 7.694 8.240 -0.073 0.076 0.533 229 G N 1.690 110.561 108.800 0.118 0.000 2.622 229 G HA2 -0.496 nan 3.960 nan 0.000 0.307 229 G HA3 -0.496 nan 3.960 nan 0.000 0.307 229 G C 0.077 175.012 174.900 0.058 0.000 1.226 229 G CA 1.838 46.990 45.100 0.085 0.000 0.997 229 G HN 0.399 8.830 8.290 0.235 0.000 0.551 230 D N 3.290 123.716 120.400 0.043 0.000 2.371 230 D HA -0.080 nan 4.640 nan 0.000 0.221 230 D C 0.505 176.830 176.300 0.042 0.000 0.986 230 D CA 1.436 55.461 54.000 0.042 0.000 0.899 230 D CB -0.853 39.970 40.800 0.039 0.000 0.902 230 D HN 0.507 8.902 8.370 0.041 0.000 0.530 231 K N -1.849 118.566 120.400 0.024 0.000 2.358 231 K HA 0.081 nan 4.320 nan 0.000 0.197 231 K C -0.538 176.021 176.600 -0.068 0.000 1.025 231 K CA -0.814 55.478 56.287 0.008 0.000 1.104 231 K CB 0.661 33.161 32.500 -0.001 0.000 0.855 231 K HN -0.183 7.922 8.250 0.021 0.157 0.531 232 A N 0.465 123.251 122.820 -0.058 0.000 2.462 232 A HA 0.017 nan 4.320 nan 0.000 0.243 232 A C -0.367 177.048 177.584 -0.281 0.000 1.076 232 A CA 0.452 52.410 52.037 -0.132 0.000 0.773 232 A CB 0.656 19.659 19.000 0.005 0.000 1.010 232 A HN -0.555 7.411 8.150 -0.005 0.181 0.493 233 M N 2.329 121.540 119.600 -0.648 0.000 2.232 233 M HA 0.001 nan 4.480 nan 0.000 0.321 233 M C 0.069 176.054 176.300 -0.525 0.000 1.101 233 M CA 1.349 56.061 55.300 -0.979 0.000 1.181 233 M CB 1.001 32.300 32.600 -2.167 0.000 1.432 233 M HN -0.238 7.620 8.290 -0.719 0.000 0.457 234 T N -5.275 109.201 114.554 -0.130 0.000 2.916 234 T HA 0.975 nan 4.350 nan 0.000 0.292 234 T C -1.565 173.237 174.700 0.171 0.000 1.064 234 T CA -2.368 59.772 62.100 0.067 0.000 1.011 234 T CB 3.185 72.110 68.868 0.095 0.000 1.152 234 T HN 0.142 8.423 8.240 0.067 0.000 0.510 235 A N 0.277 123.102 122.820 0.010 0.000 2.467 235 A HA 0.489 nan 4.320 nan 0.000 0.301 235 A C -3.154 174.349 177.584 -0.135 0.000 1.126 235 A CA -0.124 51.849 52.037 -0.106 0.000 0.632 235 A CB 2.211 20.942 19.000 -0.449 0.000 1.331 235 A HN 0.375 8.514 8.150 -0.019 0.000 0.482 236 A N -3.648 119.103 122.820 -0.114 0.000 2.587 236 A HA 0.766 nan 4.320 nan 0.000 0.293 236 A C -1.140 176.448 177.584 0.008 0.000 1.087 236 A CA -1.260 50.756 52.037 -0.035 0.000 0.692 236 A CB 2.919 21.924 19.000 0.008 0.000 1.291 236 A HN -0.263 7.884 8.150 -0.102 -0.059 0.407 237 V N -0.010 119.936 119.914 0.053 0.000 2.540 237 V HA -0.322 nan 4.120 nan 0.000 0.297 237 V C 0.939 177.064 176.094 0.051 0.000 1.024 237 V CA 2.501 64.850 62.300 0.082 0.000 1.105 237 V CB -1.377 30.493 31.823 0.078 0.000 0.938 237 V HN 0.111 8.334 8.190 0.054 0.000 0.482 238 G N 7.321 116.146 108.800 0.042 0.000 2.195 238 G HA2 -0.401 nan 3.960 nan 0.000 0.246 238 G HA3 -0.401 nan 3.960 nan 0.000 0.246 238 G C -1.119 173.790 174.900 0.016 0.000 0.984 238 G CA -0.317 44.793 45.100 0.017 0.000 0.633 238 G HN 0.700 8.909 8.290 0.051 0.112 0.525 239 E N 2.131 122.354 120.200 0.039 0.000 2.289 239 E HA -0.003 nan 4.350 nan 0.000 0.278 239 E C -1.046 175.566 176.600 0.021 0.000 1.032 239 E CA -0.645 55.778 56.400 0.038 0.000 0.854 239 E CB 0.860 30.588 29.700 0.047 0.000 1.046 239 E HN -0.201 8.020 8.360 0.062 0.177 0.409 240 K N 6.274 126.644 120.400 -0.049 0.000 2.267 240 K HA 0.398 nan 4.320 nan 0.000 0.282 240 K C -1.273 175.181 176.600 -0.243 0.000 1.078 240 K CA -0.356 55.792 56.287 -0.231 0.000 0.903 240 K CB 0.726 33.099 32.500 -0.213 0.000 1.111 240 K HN 0.252 8.839 8.250 -0.024 -0.351 0.475 241 V N 5.537 125.296 119.914 -0.258 0.000 2.495 241 V HA 0.638 nan 4.120 nan 0.000 0.298 241 V C -1.653 174.310 176.094 -0.218 0.000 1.031 241 V CA -1.407 60.834 62.300 -0.097 0.000 0.871 241 V CB 2.195 34.140 31.823 0.204 0.000 0.988 241 V HN 0.954 8.966 8.190 -0.296 0.000 0.432 242 L N 7.528 128.617 121.223 -0.223 0.000 2.272 242 L HA 0.747 nan 4.340 nan 0.000 0.289 242 L C -2.064 174.770 176.870 -0.059 0.000 1.032 242 L CA -1.089 53.632 54.840 -0.199 0.000 0.810 242 L CB 2.593 44.284 42.059 -0.613 0.000 1.205 242 L HN 0.416 8.510 8.230 -0.227 0.000 0.422 243 I N 7.931 128.545 120.570 0.073 0.000 2.359 243 I HA 0.327 nan 4.170 nan 0.000 0.284 243 I C -0.987 175.241 176.117 0.186 0.000 1.018 243 I CA -1.135 60.236 61.300 0.117 0.000 1.173 243 I CB 0.367 38.400 38.000 0.056 0.000 1.326 243 I HN 0.946 9.113 8.210 0.111 0.110 0.462 244 V N 8.308 128.328 119.914 0.177 0.000 2.546 244 V HA 0.345 nan 4.120 nan 0.000 0.284 244 V C -1.882 174.417 176.094 0.342 0.000 1.050 244 V CA -0.609 61.831 62.300 0.235 0.000 0.981 244 V CB 0.374 32.282 31.823 0.142 0.000 0.990 244 V HN 0.841 9.118 8.190 0.145 0.000 0.474 245 H N 7.715 126.937 119.070 0.252 0.000 2.679 245 H HA 0.773 nan 4.556 nan 0.000 0.360 245 H C -2.176 173.261 175.328 0.182 0.000 1.105 245 H CA -2.178 53.996 56.048 0.210 0.000 1.196 245 H CB 3.550 33.461 29.762 0.248 0.000 1.636 245 H HN 1.066 9.573 8.280 0.378 0.000 0.531 246 S N 3.258 119.197 115.700 0.399 0.000 2.595 246 S HA 0.723 nan 4.470 nan 0.000 0.281 246 S C -2.063 172.662 174.600 0.207 0.000 1.117 246 S CA -1.457 56.901 58.200 0.263 0.000 0.873 246 S CB 3.023 66.352 63.200 0.216 0.000 1.108 246 S HN 0.451 8.892 8.310 0.217 0.000 0.477 247 Q N 1.291 121.149 119.800 0.098 0.000 2.759 247 Q HA 0.255 nan 4.340 nan 0.000 0.225 247 Q C -0.971 175.027 176.000 -0.002 0.000 0.823 247 Q CA -0.275 55.552 55.803 0.039 0.000 0.828 247 Q CB 2.796 31.548 28.738 0.024 0.000 1.425 247 Q HN 0.274 8.587 8.270 0.072 0.000 0.449 248 A N 7.270 130.071 122.820 -0.032 0.000 2.172 248 A HA -0.150 nan 4.320 nan 0.000 0.216 248 A C 0.528 178.059 177.584 -0.089 0.000 1.154 248 A CA 2.212 54.207 52.037 -0.070 0.000 0.701 248 A CB 0.028 18.954 19.000 -0.123 0.000 0.789 248 A HN 0.716 8.843 8.150 -0.039 0.000 0.465 249 N N -5.171 113.500 118.700 -0.048 0.000 2.104 249 N HA 0.050 nan 4.740 nan 0.000 0.227 249 N C -1.411 174.108 175.510 0.015 0.000 1.321 249 N CA 0.447 53.482 53.050 -0.025 0.000 0.877 249 N CB 3.094 41.573 38.487 -0.013 0.000 1.117 249 N HN -0.259 8.348 8.380 -0.035 -0.248 0.486 250 R N -0.670 119.835 120.500 0.008 0.000 2.707 250 R HA 0.162 nan 4.340 nan 0.000 0.272 250 R C -1.960 174.322 176.300 -0.030 0.000 1.011 250 R CA -0.949 55.162 56.100 0.019 0.000 0.893 250 R CB 2.559 32.889 30.300 0.050 0.000 1.233 250 R HN -0.504 8.036 8.270 -0.009 -0.276 0.464 251 D N 0.518 120.900 120.400 -0.029 0.000 2.368 251 D HA 0.101 nan 4.640 nan 0.000 0.240 251 D C -0.761 175.439 176.300 -0.168 0.000 1.169 251 D CA 0.501 54.410 54.000 -0.152 0.000 0.906 251 D CB 0.579 41.404 40.800 0.043 0.000 1.187 251 D HN 0.061 8.448 8.370 0.028 0.000 0.435 252 T N -0.098 114.239 114.554 -0.361 0.000 2.821 252 T HA 0.370 nan 4.350 nan 0.000 0.306 252 T C -2.717 171.782 174.700 -0.337 0.000 1.313 252 T CA -1.426 60.523 62.100 -0.251 0.000 1.012 252 T CB 1.998 70.737 68.868 -0.214 0.000 1.298 252 T HN 0.398 8.230 8.240 -0.679 0.000 0.502 253 R N 0.651 121.018 120.500 -0.221 0.000 2.721 253 R HA 0.633 nan 4.340 nan 0.000 0.272 253 R C -3.004 173.044 176.300 -0.420 0.000 1.721 253 R CA -3.037 52.947 56.100 -0.194 0.000 1.325 253 R CB 0.534 30.873 30.300 0.065 0.000 1.271 253 R HN 0.283 8.570 8.270 -0.188 -0.130 0.556 254 P HA 0.178 nan 4.420 nan 0.000 0.271 254 P C -2.169 174.339 177.300 -1.321 0.000 1.218 254 P CA 0.237 62.695 63.100 -1.070 0.000 0.780 254 P CB 0.393 31.466 31.700 -1.045 0.000 0.901 255 H N 2.838 121.332 119.070 -0.960 0.000 3.042 255 H HA 0.287 nan 4.556 nan 0.000 0.345 255 H C -2.394 172.808 175.328 -0.210 0.000 1.052 255 H CA -0.520 55.187 56.048 -0.570 0.000 1.311 255 H CB 3.823 33.500 29.762 -0.140 0.000 1.810 255 H HN 0.506 8.332 8.280 -0.757 0.000 0.505 256 L N 7.531 128.653 121.223 -0.168 0.000 2.302 256 L HA 0.377 nan 4.340 nan 0.000 0.285 256 L C -1.171 175.740 176.870 0.069 0.000 1.090 256 L CA -1.166 53.750 54.840 0.127 0.000 0.866 256 L CB 0.974 43.034 42.059 0.002 0.000 1.244 256 L HN 0.597 8.605 8.230 -0.371 0.000 0.435 257 I N 7.532 128.334 120.570 0.387 0.000 2.664 257 I HA -0.289 nan 4.170 nan 0.000 0.284 257 I C 0.549 176.806 176.117 0.234 0.000 1.154 257 I CA 2.065 63.596 61.300 0.385 0.000 1.402 257 I CB -1.119 37.083 38.000 0.335 0.000 1.395 257 I HN 0.828 9.298 8.210 0.432 0.000 0.545 258 G N 6.360 115.231 108.800 0.119 0.000 2.213 258 G HA2 -0.287 nan 3.960 nan 0.000 0.226 258 G HA3 -0.287 nan 3.960 nan 0.000 0.226 258 G C -1.024 173.926 174.900 0.084 0.000 0.992 258 G CA -0.409 44.709 45.100 0.032 0.000 0.632 258 G HN 0.502 8.870 8.290 0.130 0.000 0.511 259 G N -0.637 108.107 108.800 -0.093 0.000 3.243 259 G HA2 0.377 nan 3.960 nan 0.000 0.248 259 G HA3 0.377 nan 3.960 nan 0.000 0.248 259 G C -3.007 171.282 174.900 -1.019 0.000 1.267 259 G CA -0.923 43.903 45.100 -0.456 0.000 0.906 259 G HN -0.220 7.829 8.290 -0.106 0.177 0.592 260 H N -3.090 115.485 119.070 -0.825 0.000 2.942 260 H HA 0.263 nan 4.556 nan 0.000 0.316 260 H C -1.030 173.974 175.328 -0.539 0.000 1.323 260 H CA -0.855 54.937 56.048 -0.426 0.000 1.144 260 H CB 3.667 33.342 29.762 -0.146 0.000 1.866 260 H HN -0.098 7.017 8.280 -1.942 0.000 0.545 261 G N -0.561 108.166 108.800 -0.123 0.000 2.873 261 G HA2 0.191 nan 3.960 nan 0.000 0.340 261 G HA3 0.191 nan 3.960 nan 0.000 0.340 261 G C -0.784 173.998 174.900 -0.196 0.000 1.171 261 G CA -0.630 44.230 45.100 -0.401 0.000 1.113 261 G HN 0.494 8.703 8.290 0.047 0.109 0.471 262 D N 6.913 127.340 120.400 0.046 0.000 2.133 262 D HA -0.300 nan 4.640 nan 0.000 0.195 262 D C 0.170 176.185 176.300 -0.476 0.000 0.997 262 D CA 3.579 57.520 54.000 -0.099 0.000 0.840 262 D CB 0.514 41.380 40.800 0.109 0.000 0.947 262 D HN -0.247 8.286 8.370 0.272 0.000 0.452 263 Y N -4.948 115.245 120.300 -0.179 0.000 2.331 263 Y HA 0.210 nan 4.550 nan 0.000 0.326 263 Y C -2.039 173.520 175.900 -0.568 0.000 1.020 263 Y CA -1.070 56.764 58.100 -0.445 0.000 1.136 263 Y CB 2.370 40.473 38.460 -0.596 0.000 1.157 263 Y HN -0.595 7.776 8.280 0.151 0.000 0.444 264 V N 2.582 122.199 119.914 -0.495 0.000 2.376 264 V HA 0.533 nan 4.120 nan 0.000 0.287 264 V C -0.669 175.216 176.094 -0.347 0.000 1.015 264 V CA -1.091 60.929 62.300 -0.465 0.000 0.834 264 V CB 1.395 32.837 31.823 -0.635 0.000 1.001 264 V HN 1.078 8.881 8.190 -0.458 0.112 0.428 265 W N 7.323 128.619 121.300 -0.007 0.000 1.864 265 W HA 0.208 nan 4.660 nan 0.000 0.425 265 W C 0.229 176.737 176.519 -0.018 0.000 0.791 265 W CA -0.754 56.606 57.345 0.025 0.000 1.650 265 W CB -1.587 27.925 29.460 0.087 0.000 1.791 265 W HN 0.794 9.207 8.180 0.389 0.000 0.266 266 A N 3.742 126.627 122.820 0.109 0.000 1.978 266 A HA -0.316 nan 4.320 nan 0.000 0.220 266 A C 0.413 178.067 177.584 0.116 0.000 1.170 266 A CA 3.078 55.197 52.037 0.137 0.000 0.636 266 A CB -0.371 18.721 19.000 0.154 0.000 0.810 266 A HN -0.258 7.872 8.150 0.028 0.036 0.448 267 T N -7.984 106.622 114.554 0.087 0.000 3.100 267 T HA 0.066 nan 4.350 nan 0.000 0.253 267 T C 1.344 176.004 174.700 -0.068 0.000 1.118 267 T CA -1.034 61.082 62.100 0.026 0.000 1.058 267 T CB -0.459 68.424 68.868 0.026 0.000 0.953 267 T HN -0.167 8.117 8.240 0.105 0.019 0.515 268 G N 1.634 110.407 108.800 -0.044 0.000 2.189 268 G HA2 -0.490 nan 3.960 nan 0.000 0.267 268 G HA3 -0.490 nan 3.960 nan 0.000 0.267 268 G C -1.375 173.186 174.900 -0.565 0.000 0.975 268 G CA 1.002 45.958 45.100 -0.240 0.000 0.644 268 G HN 0.177 8.298 8.290 0.081 0.218 0.537 269 K N 0.689 120.878 120.400 -0.351 0.000 2.263 269 K HA 0.327 nan 4.320 nan 0.000 0.272 269 K C 0.405 176.908 176.600 -0.163 0.000 1.033 269 K CA -2.838 53.220 56.287 -0.381 0.000 0.884 269 K CB -0.305 32.084 32.500 -0.184 0.000 1.107 269 K HN -0.896 7.211 8.250 -0.132 0.064 0.460 270 F N 4.392 124.281 119.950 -0.102 0.000 2.365 270 F HA -0.347 nan 4.527 nan 0.000 0.300 270 F C 1.179 177.042 175.800 0.105 0.000 1.090 270 F CA 2.704 60.626 58.000 -0.130 0.000 1.408 270 F CB 0.040 38.867 39.000 -0.287 0.000 1.060 270 F HN -0.105 7.786 8.300 -0.682 0.000 0.534 271 N N -2.589 116.241 118.700 0.218 0.000 2.461 271 N HA -0.032 nan 4.740 nan 0.000 0.188 271 N C -0.243 175.367 175.510 0.168 0.000 1.134 271 N CA 0.757 53.913 53.050 0.176 0.000 0.878 271 N CB 0.325 38.884 38.487 0.119 0.000 0.972 271 N HN -0.073 8.356 8.380 0.133 0.030 0.456 272 T N 3.545 118.223 114.554 0.207 0.000 2.770 272 T HA 0.394 nan 4.350 nan 0.000 0.297 272 T C -2.532 172.314 174.700 0.242 0.000 0.997 272 T CA -1.925 60.278 62.100 0.172 0.000 0.949 272 T CB 0.573 69.517 68.868 0.128 0.000 0.941 272 T HN -0.568 7.626 8.240 0.249 0.196 0.457 273 P HA 0.006 nan 4.420 nan 0.000 0.264 273 P C -2.219 175.060 177.300 -0.035 0.000 1.179 273 P CA -1.137 62.021 63.100 0.098 0.000 0.763 273 P CB 0.015 31.744 31.700 0.047 0.000 0.806 274 P HA 0.007 nan 4.420 nan 0.000 0.277 274 P C -1.122 175.998 177.300 -0.301 0.000 1.240 274 P CA -0.747 62.015 63.100 -0.563 0.000 0.798 274 P CB 1.194 32.172 31.700 -1.204 0.000 0.979 275 D N 0.319 120.558 120.400 -0.270 0.000 2.344 275 D HA 0.166 nan 4.640 nan 0.000 0.244 275 D C 0.176 176.321 176.300 -0.258 0.000 1.134 275 D CA -0.236 53.651 54.000 -0.187 0.000 0.930 275 D CB 1.579 42.306 40.800 -0.121 0.000 1.175 275 D HN -0.203 7.990 8.370 -0.295 0.000 0.437 276 V N -6.087 113.688 119.914 -0.232 0.000 3.046 276 V HA 0.402 nan 4.120 nan 0.000 0.316 276 V C -0.849 175.105 176.094 -0.234 0.000 1.104 276 V CA -2.204 59.905 62.300 -0.319 0.000 1.006 276 V CB 3.042 34.643 31.823 -0.369 0.000 1.058 276 V HN -0.160 7.927 8.190 -0.173 0.000 0.440 277 D N -1.192 119.054 120.400 -0.256 0.000 2.811 277 D HA -0.352 nan 4.640 nan 0.000 0.231 277 D C -0.128 176.120 176.300 -0.087 0.000 1.157 277 D CA 1.742 55.630 54.000 -0.187 0.000 0.716 277 D CB -1.486 39.195 40.800 -0.199 0.000 1.077 277 D HN 0.016 8.086 8.370 -0.346 0.093 0.428 278 Q N -1.736 118.035 119.800 -0.049 0.000 2.337 278 Q HA -0.085 nan 4.340 nan 0.000 0.270 278 Q C 0.664 176.818 176.000 0.257 0.000 1.002 278 Q CA 0.065 55.927 55.803 0.097 0.000 0.888 278 Q CB 0.198 28.998 28.738 0.102 0.000 1.222 278 Q HN -0.520 7.651 8.270 -0.132 0.020 0.400 279 E N 3.499 123.859 120.200 0.266 0.000 2.132 279 E HA -0.090 nan 4.350 nan 0.000 0.193 279 E C -0.963 175.768 176.600 0.219 0.000 0.951 279 E CA 1.283 57.827 56.400 0.241 0.000 0.843 279 E CB 0.885 30.721 29.700 0.227 0.000 0.807 279 E HN 0.366 8.853 8.360 0.213 0.000 0.467 280 T N -0.446 114.268 114.554 0.267 0.000 3.109 280 T HA 0.344 nan 4.350 nan 0.000 0.311 280 T C -1.380 173.455 174.700 0.225 0.000 1.011 280 T CA -0.753 61.407 62.100 0.101 0.000 1.026 280 T CB 0.786 69.666 68.868 0.020 0.000 1.047 280 T HN -0.507 7.888 8.240 0.257 0.000 0.448 281 W N 4.740 126.081 121.300 0.068 0.000 2.492 281 W HA 0.325 nan 4.660 nan 0.000 0.373 281 W C -2.132 174.474 176.519 0.146 0.000 1.323 281 W CA -2.509 54.887 57.345 0.084 0.000 1.406 281 W CB 1.274 30.768 29.460 0.057 0.000 1.398 281 W HN 0.100 7.924 8.180 -0.595 0.000 0.671 282 F N 0.090 120.155 119.950 0.192 0.000 2.547 282 F HA 0.387 nan 4.527 nan 0.000 0.316 282 F C -1.479 174.372 175.800 0.084 0.000 1.121 282 F CA -1.571 56.465 58.000 0.060 0.000 0.911 282 F CB 3.389 42.412 39.000 0.039 0.000 1.179 282 F HN -0.319 8.272 8.300 0.484 0.000 0.443 283 I N 7.053 127.233 120.570 -0.650 0.000 2.439 283 I HA 0.433 nan 4.170 nan 0.000 0.283 283 I C -2.274 173.437 176.117 -0.676 0.000 1.023 283 I CA -3.374 57.668 61.300 -0.430 0.000 1.100 283 I CB 3.242 41.111 38.000 -0.220 0.000 1.238 283 I HN 0.638 8.286 8.210 -0.937 0.000 0.445 284 P HA 0.154 nan 4.420 nan 0.000 0.271 284 P C -0.208 177.023 177.300 -0.115 0.000 1.218 284 P CA -0.760 62.200 63.100 -0.234 0.000 0.780 284 P CB 0.480 32.193 31.700 0.023 0.000 0.901 285 G N -0.878 107.887 108.800 -0.058 0.000 2.321 285 G HA2 -0.433 nan 3.960 nan 0.000 0.237 285 G HA3 -0.433 nan 3.960 nan 0.000 0.237 285 G C 0.134 175.052 174.900 0.030 0.000 1.282 285 G CA 0.223 45.315 45.100 -0.014 0.000 0.886 285 G HN -0.090 8.483 8.290 -0.037 -0.304 0.528 286 G N 2.533 111.365 108.800 0.052 0.000 2.134 286 G HA2 -0.451 nan 3.960 nan 0.000 0.209 286 G HA3 -0.451 nan 3.960 nan 0.000 0.209 286 G C -1.820 173.211 174.900 0.219 0.000 0.993 286 G CA -0.043 45.157 45.100 0.167 0.000 0.669 286 G HN 0.733 8.863 8.290 0.021 0.172 0.519 287 A N -2.621 120.261 122.820 0.103 0.000 2.593 287 A HA 0.709 nan 4.320 nan 0.000 0.290 287 A C -2.797 174.811 177.584 0.040 0.000 1.126 287 A CA -1.082 51.008 52.037 0.088 0.000 0.695 287 A CB 3.201 22.226 19.000 0.041 0.000 1.290 287 A HN -0.705 7.474 8.150 0.048 0.000 0.414 288 A N -2.144 120.683 122.820 0.011 0.000 2.384 288 A HA 1.022 nan 4.320 nan 0.000 0.312 288 A C -1.735 175.855 177.584 0.010 0.000 1.113 288 A CA -2.065 49.992 52.037 0.033 0.000 0.779 288 A CB 2.595 21.598 19.000 0.006 0.000 1.307 288 A HN 0.369 8.502 8.150 -0.028 0.000 0.436 289 G N -2.905 105.958 108.800 0.105 0.000 2.680 289 G HA2 0.631 nan 3.960 nan 0.000 0.290 289 G HA3 0.631 nan 3.960 nan 0.000 0.290 289 G C -3.118 171.915 174.900 0.221 0.000 1.355 289 G CA -1.216 43.970 45.100 0.143 0.000 0.903 289 G HN 0.568 8.859 8.290 0.179 0.106 0.474 290 A N -1.979 121.004 122.820 0.272 0.000 2.486 290 A HA 0.982 nan 4.320 nan 0.000 0.300 290 A C -2.902 174.896 177.584 0.358 0.000 1.048 290 A CA -1.424 50.818 52.037 0.341 0.000 0.696 290 A CB 3.391 22.612 19.000 0.367 0.000 1.278 290 A HN -0.060 8.260 8.150 0.284 0.000 0.405 291 A N 1.673 124.651 122.820 0.263 0.000 2.374 291 A HA 0.908 nan 4.320 nan 0.000 0.305 291 A C -2.819 174.916 177.584 0.252 0.000 1.053 291 A CA -1.705 50.373 52.037 0.069 0.000 0.726 291 A CB 2.774 21.637 19.000 -0.228 0.000 1.229 291 A HN 0.354 8.670 8.150 0.276 0.000 0.431 292 F N 5.957 125.995 119.950 0.146 0.000 2.427 292 F HA 0.816 nan 4.527 nan 0.000 0.346 292 F C -2.755 173.170 175.800 0.209 0.000 1.120 292 F CA -1.805 56.327 58.000 0.219 0.000 1.033 292 F CB 3.341 42.532 39.000 0.318 0.000 1.126 292 F HN 0.409 8.909 8.300 0.334 0.000 0.462 293 Y N 8.426 128.665 120.300 -0.101 0.000 2.479 293 Y HA 0.356 nan 4.550 nan 0.000 0.338 293 Y C -2.574 173.182 175.900 -0.239 0.000 1.055 293 Y CA -1.252 56.761 58.100 -0.145 0.000 1.023 293 Y CB 4.101 42.353 38.460 -0.346 0.000 1.287 293 Y HN 0.734 8.891 8.280 -0.205 0.000 0.447 294 T N 9.637 123.727 114.554 -0.774 0.000 2.753 294 T HA 0.342 nan 4.350 nan 0.000 0.297 294 T C -0.709 173.425 174.700 -0.943 0.000 0.981 294 T CA -0.314 61.439 62.100 -0.578 0.000 0.956 294 T CB -0.258 68.475 68.868 -0.225 0.000 0.936 294 T HN -0.134 7.962 8.240 -0.682 -0.266 0.463 295 F N 7.703 127.294 119.950 -0.598 0.000 2.572 295 F HA -0.105 nan 4.527 nan 0.000 0.370 295 F C 0.871 176.548 175.800 -0.205 0.000 1.103 295 F CA 0.984 58.754 58.000 -0.384 0.000 1.286 295 F CB 0.650 39.532 39.000 -0.197 0.000 1.105 295 F HN 0.177 8.450 8.300 -0.044 0.000 0.583 296 Q N 2.185 122.034 119.800 0.082 0.000 2.288 296 Q HA 0.200 nan 4.340 nan 0.000 0.256 296 Q C -0.281 175.759 176.000 0.067 0.000 0.835 296 Q CA 0.507 56.338 55.803 0.047 0.000 0.958 296 Q CB 1.741 30.480 28.738 0.002 0.000 1.125 296 Q HN 0.647 9.017 8.270 0.167 0.000 0.513 297 Q N -0.708 119.214 119.800 0.203 0.000 2.387 297 Q HA 0.626 nan 4.340 nan 0.000 0.273 297 Q C -2.095 174.137 176.000 0.386 0.000 1.089 297 Q CA -3.036 52.852 55.803 0.141 0.000 0.824 297 Q CB 1.884 30.631 28.738 0.015 0.000 1.367 297 Q HN -0.605 7.892 8.270 0.379 0.000 0.443 298 P HA 0.511 nan 4.420 nan 0.000 0.284 298 P C -0.750 176.788 177.300 0.397 0.000 1.287 298 P CA -1.360 61.962 63.100 0.369 0.000 0.824 298 P CB 1.669 33.544 31.700 0.292 0.000 1.180 299 G N -1.993 106.986 108.800 0.299 0.000 2.409 299 G HA2 -0.225 nan 3.960 nan 0.000 0.421 299 G HA3 -0.225 nan 3.960 nan 0.000 0.421 299 G C -2.532 172.506 174.900 0.229 0.000 1.259 299 G CA -0.727 44.494 45.100 0.201 0.000 1.011 299 G HN 0.073 8.417 8.290 0.263 0.104 0.497 300 I N -2.508 118.126 120.570 0.107 0.000 2.440 300 I HA 0.695 nan 4.170 nan 0.000 0.294 300 I C -1.292 174.888 176.117 0.104 0.000 0.995 300 I CA -0.866 60.516 61.300 0.137 0.000 1.306 300 I CB 0.949 38.940 38.000 -0.015 0.000 1.407 300 I HN -0.036 8.196 8.210 0.038 0.000 0.501 301 Y N 4.482 124.925 120.300 0.239 0.000 2.485 301 Y HA 0.352 nan 4.550 nan 0.000 0.345 301 Y C -1.583 174.546 175.900 0.383 0.000 0.998 301 Y CA -1.499 56.793 58.100 0.319 0.000 1.059 301 Y CB 4.247 42.963 38.460 0.426 0.000 1.234 301 Y HN 0.507 9.029 8.280 0.571 0.100 0.461 302 A N 1.628 124.764 122.820 0.527 0.000 2.287 302 A HA 0.453 nan 4.320 nan 0.000 0.317 302 A C -2.711 175.198 177.584 0.542 0.000 1.220 302 A CA -1.832 50.547 52.037 0.571 0.000 0.835 302 A CB 1.908 21.209 19.000 0.501 0.000 1.180 302 A HN 0.638 9.055 8.150 0.444 0.000 0.500 303 Y N 7.106 127.657 120.300 0.418 0.000 2.353 303 Y HA 0.559 nan 4.550 nan 0.000 0.340 303 Y C -2.237 173.847 175.900 0.307 0.000 0.972 303 Y CA -0.949 57.349 58.100 0.330 0.000 1.157 303 Y CB 1.284 39.960 38.460 0.360 0.000 1.157 303 Y HN 0.483 9.042 8.280 0.663 0.119 0.495 304 V N 1.997 121.833 119.914 -0.130 0.000 3.167 304 V HA 0.691 nan 4.120 nan 0.000 0.310 304 V C -2.706 173.256 176.094 -0.219 0.000 1.207 304 V CA -3.629 58.588 62.300 -0.138 0.000 1.059 304 V CB 4.214 35.834 31.823 -0.337 0.000 1.079 304 V HN 0.887 8.961 8.190 -0.194 0.000 0.446 305 N N 0.318 118.928 118.700 -0.151 0.000 2.426 305 N HA 0.191 nan 4.740 nan 0.000 0.257 305 N C -0.059 175.346 175.510 -0.174 0.000 1.002 305 N CA -0.971 51.994 53.050 -0.141 0.000 0.942 305 N CB 0.773 39.202 38.487 -0.096 0.000 1.112 305 N HN -0.257 7.989 8.380 -0.224 0.000 0.499 306 H N 5.585 124.530 119.070 -0.208 0.000 2.606 306 H HA -0.203 nan 4.556 nan 0.000 0.283 306 H C -0.344 174.913 175.328 -0.120 0.000 1.084 306 H CA 1.151 57.090 56.048 -0.181 0.000 1.191 306 H CB -0.380 29.256 29.762 -0.212 0.000 1.289 306 H HN 0.640 8.785 8.280 -0.054 0.103 0.628 307 N N 0.924 119.615 118.700 -0.016 0.000 2.558 307 N HA 0.045 nan 4.740 nan 0.000 0.233 307 N C 0.272 175.739 175.510 -0.072 0.000 1.038 307 N CA -1.709 51.340 53.050 -0.001 0.000 0.934 307 N CB -0.387 38.094 38.487 -0.010 0.000 1.175 307 N HN -0.718 7.746 8.380 -0.070 -0.125 0.512 308 L N 4.101 125.289 121.223 -0.058 0.000 2.270 308 L HA -0.406 nan 4.340 nan 0.000 0.217 308 L C 1.537 178.421 176.870 0.023 0.000 1.107 308 L CA 2.850 57.672 54.840 -0.030 0.000 0.772 308 L CB -0.287 41.800 42.059 0.047 0.000 0.902 308 L HN 0.119 8.351 8.230 0.003 0.000 0.439 309 I N -1.702 118.863 120.570 -0.008 0.000 2.353 309 I HA -0.515 nan 4.170 nan 0.000 0.248 309 I C 1.744 177.823 176.117 -0.063 0.000 1.119 309 I CA 3.801 65.095 61.300 -0.010 0.000 1.417 309 I CB -0.450 37.542 38.000 -0.013 0.000 1.078 309 I HN -0.447 7.885 8.210 -0.013 -0.130 0.421 310 E N -0.484 119.654 120.200 -0.103 0.000 2.047 310 E HA -0.351 nan 4.350 nan 0.000 0.191 310 E C 2.473 178.919 176.600 -0.258 0.000 0.987 310 E CA 3.257 59.563 56.400 -0.156 0.000 0.799 310 E CB -0.236 29.380 29.700 -0.141 0.000 0.752 310 E HN -0.716 7.698 8.360 -0.085 -0.105 0.449 311 A N -0.308 122.304 122.820 -0.347 0.000 1.851 311 A HA -0.179 nan 4.320 nan 0.000 0.216 311 A C 1.899 179.066 177.584 -0.695 0.000 1.195 311 A CA 2.923 54.575 52.037 -0.643 0.000 0.622 311 A CB -0.219 18.233 19.000 -0.913 0.000 0.831 311 A HN 0.040 8.022 8.150 -0.280 0.000 0.444 312 F N -5.726 114.144 119.950 -0.133 0.000 2.721 312 F HA 0.085 nan 4.527 nan 0.000 0.301 312 F C 1.177 176.922 175.800 -0.090 0.000 1.096 312 F CA 1.480 59.419 58.000 -0.102 0.000 1.308 312 F CB 0.954 39.904 39.000 -0.082 0.000 1.086 312 F HN -0.254 7.843 8.300 -0.157 0.109 0.587 313 E N -1.471 118.743 120.200 0.024 0.000 2.306 313 E HA 0.084 nan 4.350 nan 0.000 0.201 313 E C 1.048 177.598 176.600 -0.083 0.000 0.874 313 E CA 0.680 57.072 56.400 -0.014 0.000 0.972 313 E CB 1.248 30.938 29.700 -0.017 0.000 0.957 313 E HN -0.122 8.128 8.360 -0.026 0.095 0.492 314 L N -3.119 118.029 121.223 -0.126 0.000 2.509 314 L HA 0.086 nan 4.340 nan 0.000 0.222 314 L C 0.660 177.424 176.870 -0.176 0.000 1.123 314 L CA 0.121 54.860 54.840 -0.169 0.000 0.856 314 L CB 0.996 42.959 42.059 -0.160 0.000 0.985 314 L HN -0.174 7.981 8.230 -0.125 0.000 0.456 315 G N -3.090 105.586 108.800 -0.207 0.000 2.168 315 G HA2 -0.312 nan 3.960 nan 0.000 0.197 315 G HA3 -0.312 nan 3.960 nan 0.000 0.197 315 G C -0.939 173.685 174.900 -0.460 0.000 0.997 315 G CA -0.186 44.769 45.100 -0.243 0.000 0.658 315 G HN -0.425 7.740 8.290 -0.209 0.000 0.513 316 A N 1.236 123.698 122.820 -0.597 0.000 3.126 316 A HA 0.279 nan 4.320 nan 0.000 0.268 316 A C -2.547 174.454 177.584 -0.971 0.000 1.605 316 A CA -1.117 50.279 52.037 -1.069 0.000 1.305 316 A CB -1.111 17.412 19.000 -0.796 0.000 1.160 316 A HN -0.242 7.628 8.150 -0.466 0.000 0.609 317 A N 0.305 122.686 122.820 -0.731 0.000 2.427 317 A HA 0.892 nan 4.320 nan 0.000 0.298 317 A C -2.685 174.880 177.584 -0.031 0.000 1.036 317 A CA -0.929 50.937 52.037 -0.285 0.000 0.701 317 A CB 3.097 21.872 19.000 -0.375 0.000 1.250 317 A HN -0.463 7.199 8.150 -0.707 0.064 0.412 318 A N 1.832 124.812 122.820 0.267 0.000 2.435 318 A HA 0.945 nan 4.320 nan 0.000 0.296 318 A C -1.888 175.808 177.584 0.187 0.000 1.147 318 A CA -1.835 50.306 52.037 0.173 0.000 0.775 318 A CB 3.078 22.258 19.000 0.299 0.000 1.340 318 A HN 0.931 9.211 8.150 0.392 0.105 0.427 319 H N -2.394 116.744 119.070 0.114 0.000 2.731 319 H HA 0.727 nan 4.556 nan 0.000 0.368 319 H C -1.832 173.505 175.328 0.014 0.000 1.168 319 H CA -2.686 53.457 56.048 0.158 0.000 1.181 319 H CB 4.599 34.428 29.762 0.113 0.000 1.743 319 H HN 0.372 8.634 8.280 -0.029 0.000 0.547 320 F N -0.518 119.598 119.950 0.277 0.000 2.518 320 F HA 0.352 nan 4.527 nan 0.000 0.323 320 F C -1.586 174.298 175.800 0.140 0.000 1.129 320 F CA -1.075 56.998 58.000 0.122 0.000 0.920 320 F CB 3.748 42.817 39.000 0.115 0.000 1.160 320 F HN 0.704 9.272 8.300 0.605 0.095 0.440 321 K N 4.571 125.079 120.400 0.180 0.000 2.293 321 K HA 0.629 nan 4.320 nan 0.000 0.267 321 K C -1.654 175.003 176.600 0.095 0.000 1.010 321 K CA -0.734 55.639 56.287 0.143 0.000 0.875 321 K CB 1.164 33.712 32.500 0.079 0.000 1.106 321 K HN 0.808 9.095 8.250 0.062 0.000 0.450 322 V N 5.344 125.331 119.914 0.122 0.000 2.487 322 V HA 0.646 nan 4.120 nan 0.000 0.298 322 V C -0.345 175.804 176.094 0.092 0.000 1.028 322 V CA -1.686 60.631 62.300 0.029 0.000 0.860 322 V CB 2.205 34.015 31.823 -0.022 0.000 0.991 322 V HN 0.204 8.519 8.190 0.208 0.000 0.427 323 T N 4.159 118.745 114.554 0.054 0.000 2.934 323 T HA 0.615 nan 4.350 nan 0.000 0.283 323 T C -0.651 174.099 174.700 0.083 0.000 1.005 323 T CA -2.028 60.115 62.100 0.072 0.000 1.041 323 T CB 1.526 70.425 68.868 0.052 0.000 1.042 323 T HN 0.494 8.743 8.240 0.015 0.000 0.505 324 G N -0.931 107.926 108.800 0.095 0.000 2.347 324 G HA2 -0.170 nan 3.960 nan 0.000 0.341 324 G HA3 -0.170 nan 3.960 nan 0.000 0.341 324 G C -2.305 172.671 174.900 0.126 0.000 1.287 324 G CA -0.492 44.666 45.100 0.097 0.000 0.984 324 G HN -0.127 8.220 8.290 0.095 0.000 0.526 325 E N 0.194 120.463 120.200 0.115 0.000 2.249 325 E HA 0.137 nan 4.350 nan 0.000 0.280 325 E C -0.745 175.960 176.600 0.175 0.000 1.016 325 E CA -1.518 54.967 56.400 0.141 0.000 0.830 325 E CB 0.869 30.630 29.700 0.101 0.000 1.081 325 E HN 0.011 8.425 8.360 0.089 0.000 0.395 326 W N 3.593 124.929 121.300 0.060 0.000 2.210 326 W HA -0.196 nan 4.660 nan 0.000 0.330 326 W C -1.295 175.260 176.519 0.059 0.000 1.334 326 W CA -0.160 57.223 57.345 0.064 0.000 1.227 326 W CB 0.927 30.417 29.460 0.050 0.000 1.178 326 W HN 0.079 8.474 8.180 0.358 0.000 0.560 327 N N 8.490 126.798 118.700 -0.653 0.000 2.527 327 N HA 0.149 nan 4.740 nan 0.000 0.236 327 N C -0.133 175.077 175.510 -0.499 0.000 0.999 327 N CA -1.009 51.781 53.050 -0.434 0.000 0.935 327 N CB 0.795 39.072 38.487 -0.349 0.000 1.132 327 N HN 0.324 8.436 8.380 -1.101 -0.392 0.511 328 D N 6.677 127.015 120.400 -0.103 0.000 2.264 328 D HA -0.215 nan 4.640 nan 0.000 0.208 328 D C 0.684 177.008 176.300 0.040 0.000 0.966 328 D CA 2.683 56.742 54.000 0.099 0.000 0.864 328 D CB 0.045 40.965 40.800 0.201 0.000 0.933 328 D HN 0.576 8.945 8.370 -0.002 0.000 0.499 329 D N -0.300 120.091 120.400 -0.015 0.000 2.097 329 D HA -0.129 nan 4.640 nan 0.000 0.195 329 D C 1.595 177.882 176.300 -0.022 0.000 0.989 329 D CA 2.056 56.051 54.000 -0.008 0.000 0.827 329 D CB 0.401 41.190 40.800 -0.018 0.000 0.966 329 D HN -0.494 7.932 8.370 -0.040 -0.081 0.456 330 L N -2.718 118.457 121.223 -0.080 0.000 2.056 330 L HA -0.232 nan 4.340 nan 0.000 0.207 330 L C 0.793 177.643 176.870 -0.035 0.000 1.078 330 L CA 1.316 56.111 54.840 -0.074 0.000 0.749 330 L CB 0.761 42.739 42.059 -0.135 0.000 0.901 330 L HN -0.337 8.152 8.230 -0.129 -0.337 0.433 331 M N -4.258 115.319 119.600 -0.038 0.000 2.365 331 M HA 0.129 nan 4.480 nan 0.000 0.288 331 M C -2.587 173.941 176.300 0.380 0.000 1.152 331 M CA 0.547 55.935 55.300 0.148 0.000 0.948 331 M CB 3.656 36.375 32.600 0.199 0.000 1.729 331 M HN -0.650 7.563 8.290 -0.129 0.000 0.487 332 T N 3.237 117.980 114.554 0.316 0.000 2.942 332 T HA 0.168 nan 4.350 nan 0.000 0.327 332 T C -1.112 173.683 174.700 0.159 0.000 1.360 332 T CA -0.174 62.103 62.100 0.297 0.000 1.055 332 T CB 2.108 71.110 68.868 0.222 0.000 1.261 332 T HN 0.059 8.434 8.240 0.224 0.000 0.485 333 S N 5.539 121.293 115.700 0.091 0.000 2.473 333 S HA 0.214 nan 4.470 nan 0.000 0.312 333 S C 0.962 175.583 174.600 0.034 0.000 1.087 333 S CA -0.786 57.436 58.200 0.037 0.000 1.077 333 S CB 0.087 63.276 63.200 -0.018 0.000 1.065 333 S HN 0.381 8.734 8.310 0.072 0.000 0.510 334 V N 6.552 126.490 119.914 0.041 0.000 2.343 334 V HA -0.160 nan 4.120 nan 0.000 0.247 334 V C 0.135 176.241 176.094 0.019 0.000 1.051 334 V CA 1.220 63.540 62.300 0.033 0.000 1.036 334 V CB 0.169 32.013 31.823 0.034 0.000 0.654 334 V HN 0.269 8.488 8.190 0.048 0.000 0.451 335 L N -1.358 119.873 121.223 0.013 0.000 2.441 335 L HA 0.245 nan 4.340 nan 0.000 0.270 335 L C -1.310 175.558 176.870 -0.002 0.000 0.973 335 L CA -0.554 54.289 54.840 0.005 0.000 0.842 335 L CB 2.197 44.260 42.059 0.006 0.000 1.239 335 L HN -0.715 7.524 8.230 0.017 0.000 0.406 336 A N 5.894 128.707 122.820 -0.011 0.000 2.366 336 A HA 0.226 nan 4.320 nan 0.000 0.249 336 A C -1.567 176.007 177.584 -0.017 0.000 1.084 336 A CA -1.677 50.348 52.037 -0.020 0.000 0.794 336 A CB -0.564 18.418 19.000 -0.030 0.000 1.034 336 A HN 0.078 8.221 8.150 -0.011 0.000 0.491 337 P HA -0.106 nan 4.420 nan 0.000 0.255 337 P C -1.744 175.546 177.300 -0.016 0.000 1.161 337 P CA 0.987 64.077 63.100 -0.017 0.000 0.768 337 P CB -0.260 31.427 31.700 -0.022 0.000 0.746 338 S N 2.010 117.703 115.700 -0.012 0.000 2.656 338 S HA 0.216 nan 4.470 nan 0.000 0.273 338 S C -0.499 174.096 174.600 -0.008 0.000 1.168 338 S CA -1.178 57.016 58.200 -0.010 0.000 0.817 338 S CB 1.405 64.600 63.200 -0.009 0.000 1.146 338 S HN -0.267 8.037 8.310 -0.010 0.000 0.475 339 G N 0.492 109.288 108.800 -0.007 0.000 2.349 339 G HA2 0.044 nan 3.960 nan 0.000 0.232 339 G HA3 0.044 nan 3.960 nan 0.000 0.232 339 G C -0.210 174.687 174.900 -0.005 0.000 1.240 339 G CA 0.510 45.606 45.100 -0.006 0.000 0.870 339 G HN 0.296 8.581 8.290 -0.008 0.000 0.528 340 T N 0.000 114.551 114.554 -0.005 0.000 3.816 340 T HA 0.000 nan 4.350 nan 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 -0.004 0.000 0.612 340 T HN 0.000 8.237 8.240 -0.005 0.000 0.658