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 2e86_1_C DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP 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 VLAPSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.606 177.584 0.037 0.000 1.274 4 A CA 0.000 52.077 52.037 0.067 0.000 0.836 4 A CB 0.000 19.073 19.000 0.122 0.000 0.831 5 T N -0.143 114.418 114.554 0.012 0.000 2.816 5 T HA 0.602 4.952 4.350 0.001 0.000 0.282 5 T C 1.545 176.227 174.700 -0.030 0.000 0.993 5 T CA 0.322 62.419 62.100 -0.005 0.000 0.994 5 T CB 1.299 70.162 68.868 -0.007 0.000 1.025 5 T HN 2.015 nan 8.240 nan 0.000 0.529 6 A N 1.151 123.951 122.820 -0.034 0.000 1.908 6 A HA 0.104 4.425 4.320 0.001 0.000 0.218 6 A C 2.653 180.198 177.584 -0.065 0.000 1.181 6 A CA 2.044 54.048 52.037 -0.056 0.000 0.627 6 A CB -1.596 17.380 19.000 -0.041 0.000 0.818 6 A HN 1.260 nan 8.150 nan 0.000 0.445 7 A N -0.411 122.382 122.820 -0.046 0.000 1.902 7 A HA -0.171 4.149 4.320 0.001 0.000 0.217 7 A C 1.926 179.480 177.584 -0.050 0.000 1.181 7 A CA 1.710 53.721 52.037 -0.044 0.000 0.623 7 A CB -0.541 18.441 19.000 -0.029 0.000 0.818 7 A HN 0.634 nan 8.150 nan 0.000 0.443 8 E N -0.337 119.837 120.200 -0.043 0.000 2.077 8 E HA -0.160 4.190 4.350 0.001 0.000 0.193 8 E C 1.852 178.409 176.600 -0.072 0.000 0.989 8 E CA 1.342 57.718 56.400 -0.039 0.000 0.800 8 E CB -0.292 29.400 29.700 -0.014 0.000 0.746 8 E HN 0.712 nan 8.360 nan 0.000 0.452 9 I N 0.917 121.411 120.570 -0.127 0.000 2.226 9 I HA -0.249 3.921 4.170 0.001 0.000 0.245 9 I C 2.456 178.451 176.117 -0.204 0.000 1.100 9 I CA 0.897 62.043 61.300 -0.257 0.000 1.374 9 I CB -0.263 37.483 38.000 -0.424 0.000 1.057 9 I HN 0.083 nan 8.210 nan 0.000 0.413 10 A N 0.604 123.340 122.820 -0.141 0.000 2.019 10 A HA -0.053 4.268 4.320 0.001 0.000 0.219 10 A C 2.391 179.925 177.584 -0.083 0.000 1.164 10 A CA 1.661 53.634 52.037 -0.107 0.000 0.644 10 A CB -0.580 18.372 19.000 -0.080 0.000 0.805 10 A HN 0.436 nan 8.150 nan 0.000 0.449 11 A N -0.824 121.953 122.820 -0.071 0.000 2.178 11 A HA 0.422 4.743 4.320 0.001 0.000 0.211 11 A C 0.899 178.454 177.584 -0.048 0.000 1.157 11 A CA -0.198 51.808 52.037 -0.051 0.000 0.780 11 A CB -0.299 18.679 19.000 -0.038 0.000 0.828 11 A HN 0.427 nan 8.150 nan 0.000 0.476 12 L N 0.925 122.112 121.223 -0.061 0.000 2.439 12 L HA 0.211 4.551 4.340 0.001 0.000 0.269 12 L C -2.158 174.686 176.870 -0.044 0.000 1.179 12 L CA -1.832 52.983 54.840 -0.043 0.000 0.828 12 L CB 0.163 42.199 42.059 -0.039 0.000 1.106 12 L HN 0.063 nan 8.230 nan 0.000 0.467 13 P HA 0.163 nan 4.420 nan 0.000 0.269 13 P C -0.959 176.315 177.300 -0.044 0.000 1.209 13 P CA -0.249 62.829 63.100 -0.035 0.000 0.776 13 P CB 0.569 32.253 31.700 -0.028 0.000 0.876 14 R N 1.532 122.000 120.500 -0.054 0.000 2.532 14 R HA 0.487 4.827 4.340 0.001 0.000 0.295 14 R C -0.341 175.913 176.300 -0.077 0.000 0.968 14 R CA -0.441 55.617 56.100 -0.070 0.000 0.916 14 R CB 1.139 31.395 30.300 -0.074 0.000 1.124 14 R HN 0.422 nan 8.270 nan 0.000 0.463 15 Q N 2.185 121.922 119.800 -0.105 0.000 2.292 15 Q HA 0.303 4.644 4.340 0.001 0.000 0.270 15 Q C -1.129 174.751 176.000 -0.201 0.000 1.024 15 Q CA -0.665 55.063 55.803 -0.125 0.000 0.768 15 Q CB 1.412 30.089 28.738 -0.102 0.000 1.250 15 Q HN 0.377 nan 8.270 nan 0.000 0.447 16 K N 2.452 122.744 120.400 -0.179 0.000 2.258 16 K HA 0.378 4.698 4.320 0.001 0.000 0.284 16 K C -0.857 175.588 176.600 -0.258 0.000 1.051 16 K CA -0.352 55.801 56.287 -0.222 0.000 0.923 16 K CB 1.489 33.906 32.500 -0.140 0.000 1.046 16 K HN 0.334 nan 8.250 nan 0.000 0.474 17 V N 3.209 122.873 119.914 -0.415 0.000 2.483 17 V HA 0.167 4.287 4.120 0.001 0.000 0.295 17 V C -0.407 175.548 176.094 -0.231 0.000 1.035 17 V CA -0.837 61.218 62.300 -0.409 0.000 0.896 17 V CB 1.726 33.081 31.823 -0.779 0.000 0.986 17 V HN 0.657 nan 8.190 nan 0.000 0.447 18 E N 3.749 123.881 120.200 -0.114 0.000 2.115 18 E HA 0.488 4.838 4.350 0.001 0.000 0.282 18 E C -0.627 176.010 176.600 0.061 0.000 0.987 18 E CA -0.112 56.282 56.400 -0.009 0.000 0.797 18 E CB 1.103 30.810 29.700 0.013 0.000 1.086 18 E HN 0.484 nan 8.360 nan 0.000 0.397 19 L N 2.909 124.206 121.223 0.124 0.000 2.436 19 L HA 0.394 4.735 4.340 0.001 0.000 0.265 19 L C 0.075 177.062 176.870 0.196 0.000 1.168 19 L CA -0.662 54.305 54.840 0.212 0.000 0.815 19 L CB 0.533 42.726 42.059 0.224 0.000 1.109 19 L HN 0.335 nan 8.230 nan 0.000 0.462 20 V N -2.041 118.018 119.914 0.242 0.000 2.960 20 V HA 0.521 4.642 4.120 0.001 0.000 0.315 20 V C -0.733 175.501 176.094 0.234 0.000 1.087 20 V CA -1.122 61.303 62.300 0.209 0.000 0.982 20 V CB 1.946 33.890 31.823 0.203 0.000 1.039 20 V HN 0.519 nan 8.190 nan 0.000 0.437 21 D N 2.968 123.501 120.400 0.222 0.000 2.389 21 D HA 0.382 5.023 4.640 0.001 0.000 0.247 21 D C -2.469 173.993 176.300 0.270 0.000 1.128 21 D CA -1.038 53.095 54.000 0.222 0.000 0.884 21 D CB 1.005 41.916 40.800 0.187 0.000 1.194 21 D HN 0.508 nan 8.370 nan 0.000 0.441 22 P HA 0.040 nan 4.420 nan 0.000 0.268 22 P C -1.848 175.464 177.300 0.021 0.000 1.208 22 P CA -0.833 62.343 63.100 0.127 0.000 0.777 22 P CB 0.127 31.854 31.700 0.045 0.000 0.875 23 P HA 0.053 nan 4.420 nan 0.000 0.249 23 P C -0.189 177.081 177.300 -0.050 0.000 1.229 23 P CA 0.260 63.265 63.100 -0.158 0.000 0.788 23 P CB 0.063 31.578 31.700 -0.309 0.000 1.072 24 F N 0.071 120.125 119.950 0.173 0.000 2.444 24 F HA 0.201 4.729 4.527 0.000 0.000 0.331 24 F C 1.139 177.009 175.800 0.116 0.000 1.167 24 F CA -0.346 57.728 58.000 0.123 0.000 1.262 24 F CB 0.474 39.536 39.000 0.104 0.000 1.196 24 F HN -0.347 nan 8.300 nan 0.000 0.583 25 V N 1.005 121.083 119.914 0.274 0.000 2.656 25 V HA 0.191 4.312 4.120 0.001 0.000 0.307 25 V C -0.012 176.187 176.094 0.174 0.000 1.051 25 V CA -1.087 61.303 62.300 0.150 0.000 0.893 25 V CB 1.468 33.316 31.823 0.042 0.000 0.999 25 V HN 0.797 nan 8.190 nan 0.000 0.426 26 H N 2.923 122.129 119.070 0.227 0.000 2.913 26 H HA 0.410 4.966 4.556 0.001 0.000 0.365 26 H C 0.253 175.760 175.328 0.297 0.000 1.155 26 H CA 0.010 56.192 56.048 0.224 0.000 1.417 26 H CB 0.892 30.786 29.762 0.220 0.000 1.386 26 H HN 0.793 nan 8.280 nan 0.000 0.614 27 A N 3.517 126.573 122.820 0.392 0.000 2.546 27 A HA 0.152 4.473 4.320 0.001 0.000 0.243 27 A C 0.139 177.967 177.584 0.406 0.000 1.063 27 A CA 0.435 52.631 52.037 0.266 0.000 0.757 27 A CB -0.439 18.654 19.000 0.154 0.000 0.991 27 A HN 1.027 nan 8.150 nan 0.000 0.503 28 H N -0.147 119.012 119.070 0.149 0.000 2.981 28 H HA 0.663 5.219 4.556 0.001 0.000 0.327 28 H C -1.335 174.060 175.328 0.112 0.000 1.342 28 H CA -0.225 55.919 56.048 0.160 0.000 1.123 28 H CB 0.891 30.726 29.762 0.121 0.000 1.851 28 H HN 0.570 nan 8.280 nan 0.000 0.531 29 S N -0.133 115.687 115.700 0.199 0.000 2.472 29 S HA 0.172 4.642 4.470 0.001 0.000 0.303 29 S C 0.800 175.556 174.600 0.260 0.000 1.099 29 S CA -0.480 57.777 58.200 0.094 0.000 1.077 29 S CB 1.711 64.945 63.200 0.057 0.000 1.031 29 S HN 0.673 nan 8.310 nan 0.000 0.487 30 Q N 2.025 121.872 119.800 0.079 0.000 2.046 30 Q HA 0.017 4.358 4.340 0.001 0.000 0.200 30 Q C 0.179 176.296 176.000 0.194 0.000 0.975 30 Q CA 1.080 56.937 55.803 0.090 0.000 0.836 30 Q CB -0.032 28.576 28.738 -0.217 0.000 0.896 30 Q HN 0.563 nan 8.270 nan 0.000 0.428 31 V N 1.643 121.584 119.914 0.045 0.000 2.498 31 V HA 0.255 4.376 4.120 0.001 0.000 0.279 31 V C 0.025 176.029 176.094 -0.149 0.000 1.048 31 V CA -0.631 61.660 62.300 -0.015 0.000 0.967 31 V CB 0.949 32.740 31.823 -0.052 0.000 0.988 31 V HN 0.268 nan 8.190 nan 0.000 0.473 32 A N 4.651 127.230 122.820 -0.402 0.000 2.540 32 A HA 0.175 4.495 4.320 0.001 0.000 0.239 32 A C 0.406 177.821 177.584 -0.282 0.000 1.061 32 A CA -0.043 51.586 52.037 -0.680 0.000 0.758 32 A CB -0.129 18.508 19.000 -0.605 0.000 0.991 32 A HN 0.875 nan 8.150 nan 0.000 0.502 33 E N 1.825 121.896 120.200 -0.215 0.000 2.001 33 E HA 0.455 4.805 4.350 0.001 0.000 0.279 33 E C 0.828 177.374 176.600 -0.090 0.000 1.045 33 E CA 0.559 56.894 56.400 -0.109 0.000 0.833 33 E CB 0.586 30.247 29.700 -0.064 0.000 1.077 33 E HN 1.283 nan 8.360 nan 0.000 0.397 34 G N 2.616 111.371 108.800 -0.076 0.000 2.693 34 G HA2 -0.210 3.750 3.960 0.001 0.000 0.226 34 G HA3 -0.210 3.750 3.960 0.001 0.000 0.226 34 G C 0.358 175.225 174.900 -0.056 0.000 1.354 34 G CA -0.762 44.306 45.100 -0.054 0.000 0.873 34 G HN 0.693 nan 8.290 nan 0.000 0.562 35 G N -0.189 108.591 108.800 -0.034 0.000 2.535 35 G HA2 0.658 4.618 3.960 0.001 0.000 0.282 35 G HA3 0.658 4.618 3.960 0.001 0.000 0.282 35 G C -2.146 172.748 174.900 -0.009 0.000 1.350 35 G CA -0.185 44.903 45.100 -0.020 0.000 1.039 35 G HN 0.715 nan 8.290 nan 0.000 0.509 36 P HA 0.174 nan 4.420 nan 0.000 0.265 36 P C -0.471 176.865 177.300 0.061 0.000 1.187 36 P CA 0.408 63.533 63.100 0.043 0.000 0.766 36 P CB 0.483 32.228 31.700 0.075 0.000 0.820 37 K N 0.293 120.736 120.400 0.072 0.000 2.444 37 K HA 0.642 4.963 4.320 0.001 0.000 0.252 37 K C -1.324 175.333 176.600 0.093 0.000 0.993 37 K CA -1.193 55.127 56.287 0.055 0.000 0.847 37 K CB 1.177 33.683 32.500 0.011 0.000 1.340 37 K HN -0.039 nan 8.250 nan 0.000 0.446 38 V N 2.162 122.093 119.914 0.029 0.000 2.353 38 V HA 0.145 4.265 4.120 0.001 0.000 0.264 38 V C -0.449 175.608 176.094 -0.062 0.000 1.049 38 V CA -0.740 61.560 62.300 0.001 0.000 0.896 38 V CB 1.021 32.799 31.823 -0.075 0.000 1.025 38 V HN 0.496 nan 8.190 nan 0.000 0.475 39 V N 5.366 125.235 119.914 -0.076 0.000 2.406 39 V HA 0.328 4.448 4.120 0.001 0.000 0.272 39 V C 0.237 176.148 176.094 -0.305 0.000 1.043 39 V CA -0.587 61.596 62.300 -0.195 0.000 0.915 39 V CB 1.097 32.847 31.823 -0.123 0.000 0.988 39 V HN 0.879 nan 8.190 nan 0.000 0.466 40 E N 4.576 124.518 120.200 -0.431 0.000 2.156 40 E HA 0.614 4.965 4.350 0.001 0.000 0.279 40 E C -1.345 174.922 176.600 -0.556 0.000 0.965 40 E CA -0.228 55.971 56.400 -0.335 0.000 0.789 40 E CB 1.548 31.129 29.700 -0.198 0.000 1.098 40 E HN 0.551 nan 8.360 nan 0.000 0.397 41 F N 0.598 120.506 119.950 -0.071 0.000 2.563 41 F HA 0.463 4.990 4.527 0.000 0.000 0.316 41 F C 0.177 175.962 175.800 -0.025 0.000 1.076 41 F CA -0.757 57.209 58.000 -0.057 0.000 0.921 41 F CB 2.388 41.355 39.000 -0.056 0.000 1.209 41 F HN 0.152 nan 8.300 nan 0.000 0.462 42 T N 3.513 118.175 114.554 0.181 0.000 2.848 42 T HA 0.648 4.998 4.350 0.001 0.000 0.285 42 T C -0.644 174.132 174.700 0.126 0.000 0.995 42 T CA -0.661 61.512 62.100 0.121 0.000 0.970 42 T CB 1.241 70.152 68.868 0.072 0.000 0.976 42 T HN 0.406 nan 8.240 nan 0.000 0.441 43 M N 2.832 122.502 119.600 0.117 0.000 2.327 43 M HA 0.484 4.965 4.480 0.001 0.000 0.298 43 M C -1.049 175.329 176.300 0.131 0.000 1.065 43 M CA -1.010 54.368 55.300 0.131 0.000 0.916 43 M CB 2.495 35.182 32.600 0.146 0.000 1.630 43 M HN 0.249 nan 8.290 nan 0.000 0.442 44 V N 4.212 124.192 119.914 0.111 0.000 2.439 44 V HA 0.437 4.557 4.120 0.001 0.000 0.282 44 V C 0.020 176.151 176.094 0.063 0.000 1.039 44 V CA -0.608 61.740 62.300 0.080 0.000 0.913 44 V CB 1.538 33.395 31.823 0.058 0.000 0.983 44 V HN 0.691 nan 8.190 nan 0.000 0.460 45 I N 4.689 125.266 120.570 0.011 0.000 2.416 45 I HA 0.291 4.461 4.170 0.001 0.000 0.288 45 I C 0.237 176.289 176.117 -0.108 0.000 1.051 45 I CA 0.044 61.272 61.300 -0.120 0.000 1.375 45 I CB 0.587 38.420 38.000 -0.278 0.000 1.407 45 I HN 0.543 nan 8.210 nan 0.000 0.516 46 E N 6.623 126.749 120.200 -0.123 0.000 2.185 46 E HA 0.294 4.644 4.350 0.001 0.000 0.261 46 E C -0.962 175.571 176.600 -0.111 0.000 0.879 46 E CA -0.545 55.807 56.400 -0.080 0.000 0.756 46 E CB 1.591 31.270 29.700 -0.035 0.000 1.152 46 E HN 0.512 nan 8.360 nan 0.000 0.416 47 E N 3.161 123.314 120.200 -0.078 0.000 2.180 47 E HA 0.172 4.522 4.350 0.001 0.000 0.283 47 E C -0.094 176.491 176.600 -0.025 0.000 1.061 47 E CA -0.046 56.322 56.400 -0.053 0.000 0.861 47 E CB 0.706 30.410 29.700 0.007 0.000 1.056 47 E HN 0.326 nan 8.360 nan 0.000 0.407 48 K N 1.854 122.227 120.400 -0.046 0.000 2.551 48 K HA 0.388 4.708 4.320 0.001 0.000 0.269 48 K C -0.958 175.566 176.600 -0.126 0.000 0.949 48 K CA -1.065 55.186 56.287 -0.060 0.000 0.849 48 K CB 1.563 34.031 32.500 -0.054 0.000 1.411 48 K HN 0.043 nan 8.250 nan 0.000 0.432 49 K N 2.414 122.707 120.400 -0.179 0.000 2.350 49 K HA 0.257 4.578 4.320 0.001 0.000 0.279 49 K C 0.083 176.565 176.600 -0.196 0.000 1.027 49 K CA -0.272 55.846 56.287 -0.282 0.000 0.969 49 K CB 0.323 32.653 32.500 -0.283 0.000 0.954 49 K HN 0.602 nan 8.250 nan 0.000 0.474 50 I N -0.990 119.444 120.570 -0.226 0.000 2.646 50 I HA 0.419 4.589 4.170 0.001 0.000 0.299 50 I C -0.592 175.392 176.117 -0.223 0.000 1.036 50 I CA -1.301 59.888 61.300 -0.186 0.000 1.074 50 I CB 1.897 39.802 38.000 -0.157 0.000 1.258 50 I HN 0.069 nan 8.210 nan 0.000 0.430 51 V N 6.000 125.812 119.914 -0.170 0.000 2.370 51 V HA 0.275 4.395 4.120 0.001 0.000 0.279 51 V C 0.934 176.921 176.094 -0.178 0.000 1.029 51 V CA -0.326 61.870 62.300 -0.172 0.000 0.870 51 V CB 1.302 33.057 31.823 -0.113 0.000 0.984 51 V HN 0.859 nan 8.190 nan 0.000 0.451 52 I N 0.441 120.861 120.570 -0.251 0.000 4.057 52 I HA 0.437 4.608 4.170 0.001 0.000 0.334 52 I C 0.203 176.229 176.117 -0.153 0.000 1.308 52 I CA -0.008 61.144 61.300 -0.248 0.000 1.125 52 I CB 0.606 38.325 38.000 -0.469 0.000 1.034 52 I HN 0.667 nan 8.210 nan 0.000 0.401 53 D N -0.280 120.049 120.400 -0.120 0.000 2.664 53 D HA 0.125 4.765 4.640 0.001 0.000 0.292 53 D C -0.129 176.161 176.300 -0.017 0.000 1.214 53 D CA -0.267 53.719 54.000 -0.023 0.000 0.932 53 D CB 0.463 41.306 40.800 0.071 0.000 1.420 53 D HN 0.041 nan 8.370 nan 0.000 0.471 54 D N -0.954 119.451 120.400 0.009 0.000 2.363 54 D HA 0.112 4.752 4.640 0.001 0.000 0.226 54 D C 1.209 177.520 176.300 0.018 0.000 1.020 54 D CA 0.453 54.458 54.000 0.008 0.000 0.892 54 D CB -0.324 40.483 40.800 0.011 0.000 0.900 54 D HN 0.437 nan 8.370 nan 0.000 0.531 55 A N -0.095 122.746 122.820 0.036 0.000 2.307 55 A HA 0.556 4.876 4.320 0.001 0.000 0.218 55 A C 1.876 179.481 177.584 0.035 0.000 1.228 55 A CA 0.267 52.337 52.037 0.054 0.000 0.857 55 A CB -0.638 18.431 19.000 0.114 0.000 0.897 55 A HN 0.510 nan 8.150 nan 0.000 0.495 56 G N -0.593 108.206 108.800 -0.002 0.000 2.143 56 G HA2 -0.245 3.716 3.960 0.001 0.000 0.248 56 G HA3 -0.245 3.716 3.960 0.001 0.000 0.248 56 G C 0.338 175.206 174.900 -0.052 0.000 0.991 56 G CA 0.421 45.504 45.100 -0.028 0.000 0.689 56 G HN 0.611 nan 8.290 nan 0.000 0.522 57 T N 1.109 115.617 114.554 -0.077 0.000 2.902 57 T HA 0.399 4.749 4.350 0.001 0.000 0.301 57 T C 0.406 174.960 174.700 -0.243 0.000 1.012 57 T CA 0.595 62.596 62.100 -0.165 0.000 1.151 57 T CB 1.121 69.776 68.868 -0.355 0.000 0.946 57 T HN 0.487 nan 8.240 nan 0.000 0.542 58 E N 1.388 121.465 120.200 -0.205 0.000 2.207 58 E HA 0.601 4.952 4.350 0.001 0.000 0.270 58 E C -0.953 175.480 176.600 -0.278 0.000 0.927 58 E CA -0.865 55.396 56.400 -0.231 0.000 0.799 58 E CB 1.952 31.558 29.700 -0.157 0.000 1.172 58 E HN 0.243 nan 8.360 nan 0.000 0.404 59 V N 2.380 122.068 119.914 -0.377 0.000 2.604 59 V HA 0.132 4.252 4.120 0.001 0.000 0.305 59 V C -0.502 175.419 176.094 -0.289 0.000 1.043 59 V CA -0.796 61.278 62.300 -0.377 0.000 0.888 59 V CB 1.759 33.099 31.823 -0.806 0.000 0.995 59 V HN 0.707 nan 8.190 nan 0.000 0.429 60 H N 3.707 122.696 119.070 -0.134 0.000 3.109 60 H HA 0.379 4.935 4.556 0.001 0.000 0.266 60 H C 0.462 175.691 175.328 -0.164 0.000 1.334 60 H CA 0.096 56.079 56.048 -0.108 0.000 1.456 60 H CB 0.833 30.566 29.762 -0.049 0.000 1.587 60 H HN 0.775 nan 8.280 nan 0.000 0.500 61 A N 4.229 126.981 122.820 -0.112 0.000 2.407 61 A HA 0.362 4.683 4.320 0.001 0.000 0.248 61 A C 0.436 177.940 177.584 -0.134 0.000 1.082 61 A CA -0.292 51.684 52.037 -0.102 0.000 0.785 61 A CB 0.338 19.291 19.000 -0.078 0.000 1.020 61 A HN 0.715 nan 8.150 nan 0.000 0.489 62 M N 2.438 121.929 119.600 -0.182 0.000 2.023 62 M HA 0.471 4.952 4.480 0.001 0.000 0.325 62 M C -0.218 175.904 176.300 -0.296 0.000 0.963 62 M CA 0.057 55.191 55.300 -0.277 0.000 0.928 62 M CB 1.659 34.055 32.600 -0.342 0.000 1.429 62 M HN 0.713 nan 8.290 nan 0.000 0.404 63 A N 3.268 125.929 122.820 -0.264 0.000 2.285 63 A HA 0.750 5.070 4.320 0.001 0.000 0.310 63 A C -0.849 176.653 177.584 -0.137 0.000 1.266 63 A CA -0.552 51.395 52.037 -0.150 0.000 0.832 63 A CB 0.338 19.311 19.000 -0.045 0.000 1.163 63 A HN 0.668 nan 8.150 nan 0.000 0.499 64 F N 2.215 122.172 119.950 0.012 0.000 2.590 64 F HA 0.082 4.609 4.527 0.001 0.000 0.389 64 F C 1.478 177.316 175.800 0.064 0.000 1.049 64 F CA 1.483 59.512 58.000 0.048 0.000 1.199 64 F CB 0.038 39.129 39.000 0.152 0.000 1.058 64 F HN 0.858 nan 8.300 nan 0.000 0.556 65 N N 1.885 120.723 118.700 0.230 0.000 2.753 65 N HA -0.223 4.517 4.740 0.001 0.000 0.251 65 N C 0.953 176.532 175.510 0.115 0.000 1.097 65 N CA 1.375 54.522 53.050 0.162 0.000 0.786 65 N CB -1.087 37.511 38.487 0.186 0.000 1.137 65 N HN 1.157 nan 8.380 nan 0.000 0.566 66 G N -2.463 106.384 108.800 0.079 0.000 2.159 66 G HA2 -0.284 3.676 3.960 0.001 0.000 0.256 66 G HA3 -0.284 3.676 3.960 0.001 0.000 0.256 66 G C 0.117 175.048 174.900 0.052 0.000 0.977 66 G CA 1.353 46.480 45.100 0.045 0.000 0.652 66 G HN 1.386 nan 8.290 nan 0.000 0.531 67 T N -2.795 111.810 114.554 0.085 0.000 2.916 67 T HA 0.726 5.077 4.350 0.001 0.000 0.292 67 T C -0.673 174.079 174.700 0.087 0.000 1.055 67 T CA -0.517 61.633 62.100 0.083 0.000 1.009 67 T CB 3.016 71.946 68.868 0.104 0.000 1.118 67 T HN 0.844 nan 8.240 nan 0.000 0.497 68 V N 3.903 123.855 119.914 0.063 0.000 2.376 68 V HA 0.481 4.601 4.120 0.001 0.000 0.287 68 V C -2.109 173.990 176.094 0.008 0.000 1.015 68 V CA -1.843 60.491 62.300 0.057 0.000 0.834 68 V CB 1.364 33.243 31.823 0.093 0.000 1.001 68 V HN 0.841 nan 8.190 nan 0.000 0.428 69 P HA 0.226 nan 4.420 nan 0.000 0.275 69 P C 0.393 177.774 177.300 0.136 0.000 1.266 69 P CA 0.008 63.123 63.100 0.025 0.000 0.793 69 P CB 0.924 32.598 31.700 -0.043 0.000 1.074 70 G N 0.695 109.620 108.800 0.208 0.000 2.664 70 G HA2 0.258 4.218 3.960 0.001 0.000 0.242 70 G HA3 0.258 4.218 3.960 0.001 0.000 0.242 70 G C -2.260 172.834 174.900 0.324 0.000 1.225 70 G CA -0.787 44.507 45.100 0.324 0.000 0.849 70 G HN 0.422 nan 8.290 nan 0.000 0.581 71 P HA 0.143 nan 4.420 nan 0.000 0.274 71 P C -0.373 177.053 177.300 0.209 0.000 1.237 71 P CA -0.619 62.648 63.100 0.279 0.000 0.793 71 P CB 1.152 32.992 31.700 0.233 0.000 0.977 72 L N 2.585 123.870 121.223 0.104 0.000 2.319 72 L HA 0.257 4.598 4.340 0.001 0.000 0.280 72 L C 0.215 177.083 176.870 -0.003 0.000 1.099 72 L CA 0.242 55.007 54.840 -0.125 0.000 0.828 72 L CB -0.192 41.684 42.059 -0.304 0.000 1.150 72 L HN 0.288 nan 8.230 nan 0.000 0.442 73 M N 5.234 124.782 119.600 -0.087 0.000 2.238 73 M HA 0.435 4.915 4.480 0.001 0.000 0.350 73 M C -1.006 175.280 176.300 -0.023 0.000 1.138 73 M CA -0.635 54.542 55.300 -0.204 0.000 1.040 73 M CB 1.663 33.768 32.600 -0.825 0.000 1.639 73 M HN 0.268 nan 8.290 nan 0.000 0.451 74 V N 4.761 124.854 119.914 0.298 0.000 2.409 74 V HA 0.667 4.787 4.120 0.001 0.000 0.291 74 V C -0.148 176.087 176.094 0.235 0.000 1.020 74 V CA -0.707 61.629 62.300 0.059 0.000 0.848 74 V CB 1.488 33.089 31.823 -0.370 0.000 0.990 74 V HN 0.756 nan 8.190 nan 0.000 0.430 75 V N 1.976 121.929 119.914 0.065 0.000 3.156 75 V HA 0.750 4.870 4.120 0.001 0.000 0.311 75 V C -0.930 175.089 176.094 -0.125 0.000 1.208 75 V CA -0.882 61.460 62.300 0.070 0.000 1.063 75 V CB 2.247 34.114 31.823 0.073 0.000 1.098 75 V HN 0.814 nan 8.190 nan 0.000 0.452 76 H N -0.389 118.714 119.070 0.054 0.000 2.616 76 H HA 0.546 5.103 4.556 0.000 0.000 0.353 76 H C -0.214 175.121 175.328 0.011 0.000 1.170 76 H CA -0.332 55.743 56.048 0.046 0.000 1.212 76 H CB 1.284 31.069 29.762 0.039 0.000 1.653 76 H HN 0.895 nan 8.280 nan 0.000 0.537 77 Q N 1.343 121.230 119.800 0.145 0.000 2.283 77 Q HA -0.118 4.223 4.340 0.001 0.000 0.301 77 Q C -0.353 175.651 176.000 0.007 0.000 1.063 77 Q CA 0.675 56.518 55.803 0.067 0.000 0.952 77 Q CB 0.139 28.929 28.738 0.087 0.000 1.166 77 Q HN 0.730 nan 8.270 nan 0.000 0.381 78 D N 1.630 121.979 120.400 -0.084 0.000 3.028 78 D HA -0.170 4.470 4.640 0.001 0.000 0.207 78 D C -0.808 175.341 176.300 -0.251 0.000 1.100 78 D CA 1.123 55.015 54.000 -0.179 0.000 0.995 78 D CB -0.571 40.172 40.800 -0.094 0.000 1.108 78 D HN 0.607 nan 8.370 nan 0.000 0.421 79 D N -0.662 119.639 120.400 -0.165 0.000 2.371 79 D HA 0.204 4.844 4.640 0.001 0.000 0.242 79 D C 0.432 176.506 176.300 -0.376 0.000 1.218 79 D CA 0.312 54.229 54.000 -0.138 0.000 0.945 79 D CB 0.246 41.035 40.800 -0.017 0.000 1.137 79 D HN 0.063 nan 8.370 nan 0.000 0.464 80 Y N 0.030 120.237 120.300 -0.156 0.000 2.360 80 Y HA 0.378 4.928 4.550 0.000 0.000 0.337 80 Y C 0.243 175.940 175.900 -0.338 0.000 1.039 80 Y CA -0.782 57.159 58.100 -0.264 0.000 1.109 80 Y CB 1.248 39.596 38.460 -0.186 0.000 1.201 80 Y HN 0.110 nan 8.280 nan 0.000 0.458 81 L N 3.675 124.581 121.223 -0.529 0.000 2.257 81 L HA 0.435 4.776 4.340 0.001 0.000 0.290 81 L C -0.534 176.114 176.870 -0.370 0.000 1.044 81 L CA -0.333 54.206 54.840 -0.503 0.000 0.810 81 L CB 0.795 42.281 42.059 -0.955 0.000 1.193 81 L HN 0.708 nan 8.230 nan 0.000 0.425 82 E N 4.982 125.118 120.200 -0.108 0.000 2.102 82 E HA 0.290 4.640 4.350 0.001 0.000 0.263 82 E C -1.486 175.144 176.600 0.050 0.000 0.894 82 E CA -0.782 55.590 56.400 -0.046 0.000 0.746 82 E CB 1.401 31.070 29.700 -0.051 0.000 1.129 82 E HN 0.490 nan 8.360 nan 0.000 0.416 83 L N 4.136 125.405 121.223 0.077 0.000 2.282 83 L HA 0.428 4.769 4.340 0.001 0.000 0.288 83 L C -0.731 176.208 176.870 0.114 0.000 1.033 83 L CA -0.019 54.907 54.840 0.144 0.000 0.807 83 L CB 1.749 43.933 42.059 0.208 0.000 1.209 83 L HN 0.352 nan 8.230 nan 0.000 0.423 84 T N 6.565 121.181 114.554 0.102 0.000 2.727 84 T HA 0.441 4.792 4.350 0.001 0.000 0.298 84 T C -0.557 174.202 174.700 0.099 0.000 0.942 84 T CA -0.077 62.073 62.100 0.084 0.000 0.997 84 T CB 0.451 69.355 68.868 0.060 0.000 0.917 84 T HN 0.441 nan 8.240 nan 0.000 0.487 85 L N 5.624 126.910 121.223 0.105 0.000 2.296 85 L HA 0.661 5.001 4.340 0.001 0.000 0.286 85 L C -1.050 175.884 176.870 0.107 0.000 1.023 85 L CA -0.535 54.379 54.840 0.122 0.000 0.812 85 L CB 0.792 42.940 42.059 0.148 0.000 1.223 85 L HN 0.592 nan 8.230 nan 0.000 0.421 86 I N 4.589 125.221 120.570 0.103 0.000 2.406 86 I HA 0.380 4.550 4.170 0.001 0.000 0.290 86 I C -0.539 175.625 176.117 0.078 0.000 0.999 86 I CA -0.550 60.799 61.300 0.081 0.000 1.124 86 I CB 1.728 39.768 38.000 0.066 0.000 1.289 86 I HN 0.539 nan 8.210 nan 0.000 0.441 87 N N 8.272 127.021 118.700 0.081 0.000 2.621 87 N HA 0.423 5.164 4.740 0.001 0.000 0.237 87 N C -2.728 172.825 175.510 0.072 0.000 0.997 87 N CA -2.172 50.931 53.050 0.089 0.000 0.918 87 N CB 1.153 39.723 38.487 0.138 0.000 1.122 87 N HN 0.130 nan 8.380 nan 0.000 0.510 88 P HA 0.060 nan 4.420 nan 0.000 0.269 88 P C 0.483 177.811 177.300 0.048 0.000 1.215 88 P CA -0.003 63.124 63.100 0.045 0.000 0.780 88 P CB 0.558 32.279 31.700 0.035 0.000 0.898 89 E N 0.001 120.225 120.200 0.039 0.000 2.265 89 E HA -0.187 4.164 4.350 0.001 0.000 0.196 89 E C 0.969 177.591 176.600 0.036 0.000 0.996 89 E CA 1.568 57.990 56.400 0.036 0.000 0.832 89 E CB -1.011 28.706 29.700 0.029 0.000 0.756 89 E HN 0.481 nan 8.360 nan 0.000 0.491 90 T N -1.587 112.989 114.554 0.035 0.000 3.035 90 T HA -0.029 4.322 4.350 0.001 0.000 0.268 90 T C 0.793 175.518 174.700 0.042 0.000 1.109 90 T CA 0.110 62.230 62.100 0.034 0.000 1.119 90 T CB -0.249 68.636 68.868 0.029 0.000 0.900 90 T HN -0.024 nan 8.240 nan 0.000 0.503 91 N N 2.006 120.738 118.700 0.053 0.000 2.424 91 N HA 0.272 5.013 4.740 0.001 0.000 0.257 91 N C 1.407 176.959 175.510 0.070 0.000 1.250 91 N CA 0.510 53.605 53.050 0.075 0.000 0.946 91 N CB 1.402 39.958 38.487 0.116 0.000 1.175 91 N HN 0.483 nan 8.380 nan 0.000 0.477 92 T N -2.877 111.722 114.554 0.075 0.000 2.969 92 T HA 0.331 4.681 4.350 0.001 0.000 0.250 92 T C 0.696 175.413 174.700 0.028 0.000 1.021 92 T CA 0.114 62.243 62.100 0.049 0.000 1.003 92 T CB 0.053 68.949 68.868 0.047 0.000 1.040 92 T HN 0.218 nan 8.240 nan 0.000 0.492 93 L N 1.558 122.789 121.223 0.012 0.000 2.322 93 L HA 0.608 4.949 4.340 0.001 0.000 0.269 93 L C 0.193 176.907 176.870 -0.259 0.000 1.012 93 L CA -1.407 53.368 54.840 -0.108 0.000 0.815 93 L CB 1.821 43.795 42.059 -0.141 0.000 1.295 93 L HN 0.132 nan 8.230 nan 0.000 0.438 94 M N 2.138 121.600 119.600 -0.230 0.000 2.238 94 M HA 0.253 4.733 4.480 0.001 0.000 0.347 94 M C -1.000 175.032 176.300 -0.448 0.000 1.173 94 M CA 0.481 55.652 55.300 -0.215 0.000 1.147 94 M CB 0.146 32.684 32.600 -0.103 0.000 1.547 94 M HN 0.544 nan 8.290 nan 0.000 0.455 95 H N 2.926 122.011 119.070 0.025 0.000 2.946 95 H HA 0.585 5.142 4.556 0.001 0.000 0.365 95 H C -0.876 174.464 175.328 0.020 0.000 1.197 95 H CA -0.700 55.350 56.048 0.004 0.000 1.131 95 H CB 1.852 31.619 29.762 0.008 0.000 1.849 95 H HN 0.780 nan 8.280 nan 0.000 0.555 96 N N 0.466 119.271 118.700 0.176 0.000 3.439 96 N HA 0.396 5.136 4.740 0.001 0.000 0.313 96 N C -1.430 174.201 175.510 0.202 0.000 1.598 96 N CA -0.721 52.418 53.050 0.148 0.000 0.830 96 N CB 1.865 40.395 38.487 0.072 0.000 1.849 96 N HN 0.618 nan 8.380 nan 0.000 0.598 97 I N -0.405 120.223 120.570 0.097 0.000 2.610 97 I HA 0.309 4.479 4.170 0.001 0.000 0.289 97 I C -1.861 174.165 176.117 -0.151 0.000 1.163 97 I CA -0.492 60.784 61.300 -0.040 0.000 1.044 97 I CB 1.768 39.626 38.000 -0.236 0.000 1.251 97 I HN 0.598 nan 8.210 nan 0.000 0.424 98 D N 7.471 127.700 120.400 -0.286 0.000 2.414 98 D HA 0.303 4.943 4.640 0.001 0.000 0.232 98 D C -1.397 174.692 176.300 -0.352 0.000 1.070 98 D CA -0.043 53.791 54.000 -0.278 0.000 0.839 98 D CB 0.674 41.259 40.800 -0.360 0.000 1.079 98 D HN 0.192 nan 8.370 nan 0.000 0.521 99 F N 3.002 122.813 119.950 -0.231 0.000 2.404 99 F HA 0.228 4.755 4.527 0.001 0.000 0.358 99 F C 1.905 177.604 175.800 -0.169 0.000 1.120 99 F CA -0.419 57.425 58.000 -0.260 0.000 1.144 99 F CB 0.969 39.609 39.000 -0.600 0.000 1.133 99 F HN 0.524 nan 8.300 nan 0.000 0.495 100 H N 2.014 121.092 119.070 0.015 0.000 2.518 100 H HA -0.121 4.435 4.556 0.001 0.000 0.289 100 H C 1.916 177.174 175.328 -0.117 0.000 1.051 100 H CA 0.570 56.648 56.048 0.050 0.000 1.280 100 H CB 0.438 30.337 29.762 0.227 0.000 1.380 100 H HN 0.762 nan 8.280 nan 0.000 0.566 101 A N 1.035 123.674 122.820 -0.301 0.000 2.119 101 A HA 0.246 4.566 4.320 0.001 0.000 0.216 101 A C 1.413 178.609 177.584 -0.647 0.000 1.152 101 A CA 0.562 51.994 52.037 -1.007 0.000 0.708 101 A CB -0.024 18.456 19.000 -0.868 0.000 0.805 101 A HN 0.317 nan 8.150 nan 0.000 0.460 102 A N -0.812 121.599 122.820 -0.682 0.000 2.279 102 A HA 0.612 4.932 4.320 0.001 0.000 0.303 102 A C -0.050 177.352 177.584 -0.304 0.000 1.108 102 A CA -0.164 51.432 52.037 -0.734 0.000 0.830 102 A CB 0.444 18.702 19.000 -1.236 0.000 1.106 102 A HN 0.151 nan 8.150 nan 0.000 0.493 103 T N 0.699 115.148 114.554 -0.176 0.000 2.815 103 T HA 0.675 5.025 4.350 0.001 0.000 0.289 103 T C 0.035 174.706 174.700 -0.048 0.000 1.000 103 T CA 0.528 62.579 62.100 -0.082 0.000 0.958 103 T CB 0.850 69.694 68.868 -0.040 0.000 0.944 103 T HN 2.141 nan 8.240 nan 0.000 0.442 104 G N 1.909 110.685 108.800 -0.040 0.000 2.484 104 G HA2 0.434 4.394 3.960 0.001 0.000 0.685 104 G HA3 0.434 4.394 3.960 0.001 0.000 0.685 104 G C 0.114 175.005 174.900 -0.015 0.000 1.294 104 G CA -0.311 44.780 45.100 -0.016 0.000 0.879 104 G HN 1.694 nan 8.290 nan 0.000 0.646 105 A N -0.260 122.560 122.820 -0.000 0.000 2.511 105 A HA 0.100 4.421 4.320 0.001 0.000 0.297 105 A C 1.448 179.034 177.584 0.003 0.000 1.476 105 A CA 1.675 53.716 52.037 0.006 0.000 0.757 105 A CB -1.867 17.143 19.000 0.016 0.000 1.072 105 A HN 2.540 nan 8.150 nan 0.000 0.413 106 L N -3.530 117.693 121.223 -0.001 0.000 3.678 106 L HA -0.265 4.076 4.340 0.001 0.000 0.425 106 L C 1.587 178.450 176.870 -0.012 0.000 1.240 106 L CA 0.798 55.639 54.840 0.001 0.000 0.876 106 L CB -2.026 40.042 42.059 0.014 0.000 1.766 106 L HN 2.352 nan 8.230 nan 0.000 0.917 107 G N -1.649 107.131 108.800 -0.032 0.000 2.155 107 G HA2 0.023 3.984 3.960 0.001 0.000 0.257 107 G HA3 0.023 3.984 3.960 0.001 0.000 0.257 107 G C 1.151 176.028 174.900 -0.039 0.000 0.983 107 G CA 0.719 45.783 45.100 -0.059 0.000 0.676 107 G HN 1.875 nan 8.290 nan 0.000 0.528 108 G N -1.881 106.915 108.800 -0.006 0.000 2.231 108 G HA2 0.119 4.079 3.960 0.001 0.000 0.206 108 G HA3 0.119 4.079 3.960 0.001 0.000 0.206 108 G C 1.962 176.889 174.900 0.046 0.000 0.996 108 G CA 1.049 46.178 45.100 0.048 0.000 0.645 108 G HN 1.835 nan 8.290 nan 0.000 0.498 109 G N 0.898 109.707 108.800 0.015 0.000 2.442 109 G HA2 0.181 4.141 3.960 0.001 0.000 0.219 109 G HA3 0.181 4.141 3.960 0.001 0.000 0.219 109 G C 1.745 176.660 174.900 0.026 0.000 1.141 109 G CA 1.850 46.959 45.100 0.015 0.000 0.763 109 G HN 1.502 nan 8.290 nan 0.000 0.554 110 G N 0.129 108.943 108.800 0.023 0.000 2.559 110 G HA2 0.072 4.032 3.960 0.001 0.000 0.216 110 G HA3 0.072 4.032 3.960 0.001 0.000 0.216 110 G C 1.442 176.360 174.900 0.029 0.000 1.126 110 G CA 0.345 45.458 45.100 0.023 0.000 0.778 110 G HN 0.453 nan 8.290 nan 0.000 0.543 111 L N 0.458 121.704 121.223 0.039 0.000 2.766 111 L HA 0.201 4.542 4.340 0.001 0.000 0.242 111 L C 1.699 178.602 176.870 0.055 0.000 1.136 111 L CA 0.780 55.647 54.840 0.045 0.000 0.933 111 L CB 0.637 42.726 42.059 0.050 0.000 1.241 111 L HN 0.230 nan 8.230 nan 0.000 0.522 112 T N -4.915 109.676 114.554 0.061 0.000 3.252 112 T HA 0.209 4.559 4.350 0.001 0.000 0.286 112 T C 0.335 175.079 174.700 0.072 0.000 1.013 112 T CA -0.415 61.731 62.100 0.077 0.000 0.914 112 T CB -0.061 68.867 68.868 0.100 0.000 1.131 112 T HN 0.071 nan 8.240 nan 0.000 0.529 113 E N 2.745 122.976 120.200 0.051 0.000 2.159 113 E HA 0.297 4.648 4.350 0.001 0.000 0.272 113 E C -0.015 176.612 176.600 0.044 0.000 1.138 113 E CA -0.185 56.239 56.400 0.040 0.000 0.915 113 E CB 0.221 29.933 29.700 0.018 0.000 1.028 113 E HN 0.707 nan 8.360 nan 0.000 0.423 114 I N 0.618 121.225 120.570 0.061 0.000 2.389 114 I HA 0.372 4.542 4.170 0.001 0.000 0.288 114 I C -0.297 175.854 176.117 0.056 0.000 0.999 114 I CA -1.012 60.327 61.300 0.064 0.000 1.129 114 I CB 1.313 39.364 38.000 0.086 0.000 1.288 114 I HN 0.153 nan 8.210 nan 0.000 0.444 115 N N 6.161 124.883 118.700 0.037 0.000 2.424 115 N HA 0.307 5.048 4.740 0.001 0.000 0.257 115 N C -2.571 172.969 175.510 0.050 0.000 1.250 115 N CA -1.096 51.971 53.050 0.028 0.000 0.946 115 N CB 0.247 38.744 38.487 0.017 0.000 1.175 115 N HN 0.451 nan 8.380 nan 0.000 0.477 116 P HA 0.002 nan 4.420 nan 0.000 0.262 116 P C 0.597 177.925 177.300 0.045 0.000 1.182 116 P CA 1.005 64.141 63.100 0.059 0.000 0.761 116 P CB 0.358 32.088 31.700 0.050 0.000 0.795 117 G N 1.619 110.447 108.800 0.047 0.000 2.175 117 G HA2 -0.201 3.760 3.960 0.001 0.000 0.244 117 G HA3 -0.201 3.760 3.960 0.001 0.000 0.244 117 G C -0.046 174.877 174.900 0.039 0.000 0.982 117 G CA -0.311 44.812 45.100 0.038 0.000 0.641 117 G HN 0.542 nan 8.290 nan 0.000 0.527 118 E N 0.069 120.297 120.200 0.046 0.000 2.235 118 E HA 0.633 4.983 4.350 0.001 0.000 0.265 118 E C 0.071 176.704 176.600 0.055 0.000 0.940 118 E CA -0.755 55.673 56.400 0.046 0.000 0.819 118 E CB 1.494 31.221 29.700 0.045 0.000 1.206 118 E HN 0.492 nan 8.360 nan 0.000 0.409 119 K N -0.297 120.134 120.400 0.051 0.000 2.433 119 K HA 0.713 5.034 4.320 0.001 0.000 0.252 119 K C -1.005 175.629 176.600 0.057 0.000 1.015 119 K CA -0.735 55.587 56.287 0.059 0.000 0.860 119 K CB 2.411 34.942 32.500 0.052 0.000 1.359 119 K HN 0.389 nan 8.250 nan 0.000 0.452 120 T N 0.498 115.091 114.554 0.066 0.000 2.853 120 T HA 0.545 4.895 4.350 0.001 0.000 0.311 120 T C -1.701 173.040 174.700 0.068 0.000 1.307 120 T CA -0.833 61.305 62.100 0.064 0.000 1.019 120 T CB 0.953 69.864 68.868 0.072 0.000 1.264 120 T HN 0.577 nan 8.240 nan 0.000 0.497 121 I N 3.816 124.422 120.570 0.060 0.000 2.439 121 I HA 0.518 4.688 4.170 0.001 0.000 0.285 121 I C -1.102 175.054 176.117 0.065 0.000 1.021 121 I CA -0.923 60.412 61.300 0.059 0.000 1.091 121 I CB 1.811 39.832 38.000 0.035 0.000 1.242 121 I HN 0.398 nan 8.210 nan 0.000 0.439 122 L N 7.272 128.549 121.223 0.090 0.000 2.322 122 L HA 0.605 4.945 4.340 0.001 0.000 0.281 122 L C -0.567 176.352 176.870 0.082 0.000 1.014 122 L CA -0.178 54.725 54.840 0.106 0.000 0.815 122 L CB 1.504 43.665 42.059 0.170 0.000 1.247 122 L HN 0.588 nan 8.230 nan 0.000 0.421 123 R N 4.749 125.292 120.500 0.072 0.000 2.534 123 R HA 0.617 4.958 4.340 0.001 0.000 0.301 123 R C -1.794 174.580 176.300 0.122 0.000 0.961 123 R CA -0.568 55.550 56.100 0.030 0.000 0.871 123 R CB 1.174 31.473 30.300 -0.003 0.000 1.170 123 R HN 0.675 nan 8.270 nan 0.000 0.446 124 F N 0.869 120.789 119.950 -0.051 0.000 2.599 124 F HA 0.517 5.044 4.527 0.000 0.000 0.311 124 F C -1.117 174.649 175.800 -0.057 0.000 1.076 124 F CA -1.245 56.719 58.000 -0.059 0.000 0.937 124 F CB 1.304 40.201 39.000 -0.171 0.000 1.282 124 F HN 0.263 nan 8.300 nan 0.000 0.460 125 K N 2.259 122.690 120.400 0.052 0.000 2.258 125 K HA 0.640 4.960 4.320 0.001 0.000 0.284 125 K C -0.389 176.132 176.600 -0.131 0.000 1.051 125 K CA -0.506 55.597 56.287 -0.307 0.000 0.923 125 K CB 1.127 33.449 32.500 -0.296 0.000 1.046 125 K HN 0.926 nan 8.250 nan 0.000 0.474 126 A N 3.974 126.622 122.820 -0.287 0.000 3.004 126 A HA 0.070 4.390 4.320 0.001 0.000 0.286 126 A C 1.047 178.573 177.584 -0.098 0.000 1.632 126 A CA -0.337 51.628 52.037 -0.120 0.000 1.339 126 A CB -0.619 18.282 19.000 -0.164 0.000 1.136 126 A HN 0.919 nan 8.150 nan 0.000 0.577 127 T N -1.309 113.204 114.554 -0.068 0.000 3.023 127 T HA 0.086 4.437 4.350 0.001 0.000 0.266 127 T C 0.647 175.353 174.700 0.009 0.000 1.093 127 T CA 0.856 62.929 62.100 -0.045 0.000 1.129 127 T CB -0.154 68.694 68.868 -0.033 0.000 0.899 127 T HN 0.506 nan 8.240 nan 0.000 0.491 128 K N 2.592 123.011 120.400 0.032 0.000 2.376 128 K HA 0.451 4.771 4.320 0.001 0.000 0.257 128 K C -3.053 173.697 176.600 0.249 0.000 0.939 128 K CA -2.467 53.904 56.287 0.141 0.000 0.809 128 K CB 2.174 34.799 32.500 0.208 0.000 1.121 128 K HN 0.085 nan 8.250 nan 0.000 0.425 129 P HA 0.301 nan 4.420 nan 0.000 0.285 129 P C -0.249 177.087 177.300 0.061 0.000 1.259 129 P CA -0.029 63.222 63.100 0.251 0.000 0.794 129 P CB 1.527 33.389 31.700 0.270 0.000 0.940 130 G N 1.063 109.775 108.800 -0.147 0.000 2.356 130 G HA2 0.320 4.281 3.960 0.001 0.000 0.300 130 G HA3 0.320 4.281 3.960 0.001 0.000 0.300 130 G C -1.124 173.366 174.900 -0.684 0.000 1.331 130 G CA -0.399 44.029 45.100 -1.121 0.000 0.905 130 G HN 0.488 nan 8.290 nan 0.000 0.587 131 V N -1.955 117.457 119.914 -0.838 0.000 2.509 131 V HA 0.910 5.031 4.120 0.001 0.000 0.284 131 V C -0.529 175.262 176.094 -0.505 0.000 1.047 131 V CA -0.858 61.214 62.300 -0.380 0.000 0.952 131 V CB 0.803 32.495 31.823 -0.218 0.000 0.988 131 V HN 0.755 nan 8.190 nan 0.000 0.469 132 F N 1.757 121.671 119.950 -0.060 0.000 2.578 132 F HA 0.619 5.147 4.527 0.001 0.000 0.311 132 F C 0.092 175.878 175.800 -0.024 0.000 1.094 132 F CA -1.001 57.006 58.000 0.012 0.000 0.923 132 F CB 2.205 41.250 39.000 0.075 0.000 1.230 132 F HN 0.416 nan 8.300 nan 0.000 0.450 133 V N 2.972 122.950 119.914 0.106 0.000 2.843 133 V HA 0.065 4.185 4.120 0.001 0.000 0.305 133 V C -0.670 175.295 176.094 -0.215 0.000 1.065 133 V CA -0.049 62.159 62.300 -0.152 0.000 1.116 133 V CB 0.535 32.199 31.823 -0.265 0.000 0.968 133 V HN 0.639 nan 8.190 nan 0.000 0.487 134 Y N 2.992 123.133 120.300 -0.265 0.000 2.536 134 Y HA 0.875 5.426 4.550 0.001 0.000 0.347 134 Y C -0.542 175.201 175.900 -0.262 0.000 1.000 134 Y CA -1.490 56.341 58.100 -0.449 0.000 1.051 134 Y CB 1.488 39.491 38.460 -0.762 0.000 1.259 134 Y HN 0.859 nan 8.280 nan 0.000 0.468 135 H N -0.095 118.942 119.070 -0.054 0.000 3.037 135 H HA 0.474 5.031 4.556 0.001 0.000 0.336 135 H C -1.528 173.944 175.328 0.240 0.000 1.323 135 H CA -1.483 54.644 56.048 0.133 0.000 1.159 135 H CB 0.684 30.467 29.762 0.035 0.000 1.882 135 H HN 1.137 nan 8.280 nan 0.000 0.535 136 C N 1.986 121.597 119.300 0.519 0.000 2.652 136 C HA 0.757 5.217 4.460 0.001 0.000 0.412 136 C C 0.702 175.884 174.990 0.320 0.000 1.294 136 C CA 0.718 59.947 59.018 0.351 0.000 2.127 136 C CB -1.030 26.875 27.740 0.274 0.000 2.691 136 C HN 1.003 nan 8.230 nan 0.000 0.615 137 A N 6.403 129.312 122.820 0.148 0.000 3.277 137 A HA 0.521 4.841 4.320 0.001 0.000 0.281 137 A C -2.951 174.637 177.584 0.008 0.000 1.179 137 A CA -0.680 51.436 52.037 0.132 0.000 0.879 137 A CB 0.272 19.389 19.000 0.195 0.000 1.374 137 A HN 0.707 nan 8.150 nan 0.000 0.590 138 P HA 0.380 nan 4.420 nan 0.000 0.276 138 P C -2.703 174.569 177.300 -0.046 0.000 1.243 138 P CA -1.185 61.833 63.100 -0.138 0.000 0.768 138 P CB 0.247 31.747 31.700 -0.333 0.000 0.856 139 P HA -0.031 nan 4.420 nan 0.000 0.260 139 P C 1.176 178.486 177.300 0.017 0.000 1.172 139 P CA 1.578 64.685 63.100 0.012 0.000 0.760 139 P CB -0.048 31.657 31.700 0.007 0.000 0.773 140 G N 3.089 111.913 108.800 0.040 0.000 2.205 140 G HA2 -0.265 3.696 3.960 0.001 0.000 0.261 140 G HA3 -0.265 3.696 3.960 0.001 0.000 0.261 140 G C 0.518 175.473 174.900 0.093 0.000 0.980 140 G CA 0.084 45.214 45.100 0.050 0.000 0.632 140 G HN 0.493 nan 8.290 nan 0.000 0.533 141 M N 0.589 120.260 119.600 0.118 0.000 2.687 141 M HA 0.307 4.788 4.480 0.001 0.000 0.413 141 M C 1.858 178.340 176.300 0.303 0.000 1.216 141 M CA -0.026 55.430 55.300 0.260 0.000 0.871 141 M CB 0.410 33.179 32.600 0.282 0.000 1.481 141 M HN 0.049 nan 8.290 nan 0.000 0.521 142 V N 2.496 122.527 119.914 0.194 0.000 2.223 142 V HA -0.148 3.973 4.120 0.001 0.000 0.244 142 V C -0.294 175.930 176.094 0.217 0.000 1.045 142 V CA 2.232 64.638 62.300 0.177 0.000 1.000 142 V CB -1.777 30.130 31.823 0.141 0.000 0.635 142 V HN 0.255 nan 8.190 nan 0.000 0.445 143 P HA -0.197 nan 4.420 nan 0.000 0.220 143 P C 1.433 178.879 177.300 0.243 0.000 1.148 143 P CA 1.603 64.790 63.100 0.145 0.000 0.803 143 P CB -0.183 31.561 31.700 0.074 0.000 0.782 144 W N 1.387 122.777 121.300 0.150 0.000 2.335 144 W HA -0.177 4.483 4.660 0.000 0.000 0.311 144 W C 2.477 179.108 176.519 0.186 0.000 1.213 144 W CA 1.648 59.099 57.345 0.178 0.000 1.274 144 W CB -1.289 28.353 29.460 0.303 0.000 1.148 144 W HN 0.101 nan 8.180 nan 0.000 0.498 145 H N -1.371 117.721 119.070 0.037 0.000 2.357 145 H HA -0.132 4.424 4.556 0.001 0.000 0.301 145 H C 2.186 177.487 175.328 -0.045 0.000 1.082 145 H CA 1.993 57.972 56.048 -0.114 0.000 1.342 145 H CB -0.486 29.287 29.762 0.018 0.000 1.389 145 H HN 0.008 nan 8.280 nan 0.000 0.511 146 V N 1.319 121.326 119.914 0.154 0.000 2.295 146 V HA -0.197 3.924 4.120 0.001 0.000 0.246 146 V C 2.703 178.822 176.094 0.041 0.000 1.049 146 V CA 1.736 64.079 62.300 0.073 0.000 1.024 146 V CB -0.533 31.277 31.823 -0.023 0.000 0.648 146 V HN 0.388 nan 8.190 nan 0.000 0.447 147 V N -2.773 117.189 119.914 0.080 0.000 3.573 147 V HA 0.111 4.231 4.120 0.001 0.000 0.270 147 V C 1.610 177.829 176.094 0.209 0.000 1.221 147 V CA 1.351 63.737 62.300 0.143 0.000 1.163 147 V CB -0.152 31.835 31.823 0.274 0.000 0.847 147 V HN 0.413 nan 8.190 nan 0.000 0.468 148 S N 0.901 116.636 115.700 0.059 0.000 2.605 148 S HA 0.467 4.938 4.470 0.001 0.000 0.217 148 S C 1.590 176.253 174.600 0.104 0.000 0.958 148 S CA 0.669 58.884 58.200 0.025 0.000 0.919 148 S CB 0.185 63.172 63.200 -0.356 0.000 0.780 148 S HN 1.334 nan 8.310 nan 0.000 0.507 149 G N 1.558 110.420 108.800 0.103 0.000 2.157 149 G HA2 -0.258 3.702 3.960 0.001 0.000 0.239 149 G HA3 -0.258 3.702 3.960 0.001 0.000 0.239 149 G C 0.212 175.130 174.900 0.029 0.000 0.982 149 G CA 0.045 45.185 45.100 0.067 0.000 0.650 149 G HN 0.490 nan 8.290 nan 0.000 0.527 150 M N 1.653 121.258 119.600 0.009 0.000 3.586 150 M HA 0.403 4.883 4.480 0.001 0.000 0.225 150 M C 0.321 176.791 176.300 0.284 0.000 1.428 150 M CA 0.206 55.509 55.300 0.006 0.000 1.613 150 M CB -0.653 31.869 32.600 -0.130 0.000 1.063 150 M HN 0.581 nan 8.290 nan 0.000 0.593 151 N N -0.177 118.684 118.700 0.268 0.000 2.710 151 N HA 0.869 5.610 4.740 0.001 0.000 0.257 151 N C -0.805 174.610 175.510 -0.159 0.000 1.327 151 N CA -0.876 52.238 53.050 0.107 0.000 0.861 151 N CB 1.382 39.881 38.487 0.021 0.000 1.532 151 N HN 0.168 nan 8.380 nan 0.000 0.499 152 G N -0.802 107.531 108.800 -0.778 0.000 2.772 152 G HA2 0.889 4.849 3.960 0.001 0.000 0.284 152 G HA3 0.889 4.849 3.960 0.001 0.000 0.284 152 G C -1.774 172.585 174.900 -0.903 0.000 1.217 152 G CA -0.304 44.293 45.100 -0.839 0.000 0.831 152 G HN 1.060 nan 8.290 nan 0.000 0.523 153 A N -0.945 121.427 122.820 -0.747 0.000 2.609 153 A HA 0.810 5.130 4.320 0.001 0.000 0.291 153 A C -1.020 176.515 177.584 -0.081 0.000 1.096 153 A CA -0.216 51.595 52.037 -0.378 0.000 0.684 153 A CB 1.263 20.017 19.000 -0.411 0.000 1.282 153 A HN 1.870 nan 8.150 nan 0.000 0.412 154 I N -1.639 118.981 120.570 0.082 0.000 2.846 154 I HA 0.850 5.020 4.170 0.001 0.000 0.307 154 I C -0.704 175.445 176.117 0.053 0.000 1.053 154 I CA -1.132 60.216 61.300 0.079 0.000 1.050 154 I CB 2.194 40.311 38.000 0.195 0.000 1.239 154 I HN 0.770 nan 8.210 nan 0.000 0.439 155 M N 5.140 124.740 119.600 0.000 0.000 2.181 155 M HA 0.528 5.009 4.480 0.001 0.000 0.323 155 M C -1.823 174.514 176.300 0.063 0.000 1.004 155 M CA -0.696 54.622 55.300 0.030 0.000 0.941 155 M CB 1.720 34.291 32.600 -0.048 0.000 1.579 155 M HN 0.549 nan 8.290 nan 0.000 0.427 156 V N 6.861 126.875 119.914 0.168 0.000 2.304 156 V HA 0.322 4.443 4.120 0.001 0.000 0.269 156 V C 0.029 176.237 176.094 0.192 0.000 1.036 156 V CA -0.561 61.823 62.300 0.140 0.000 0.840 156 V CB 0.641 32.583 31.823 0.197 0.000 1.036 156 V HN 0.829 nan 8.190 nan 0.000 0.466 157 L N 7.189 128.417 121.223 0.008 0.000 2.417 157 L HA 0.347 4.687 4.340 0.001 0.000 0.268 157 L C -2.057 174.878 176.870 0.107 0.000 1.158 157 L CA -1.571 53.266 54.840 -0.005 0.000 0.819 157 L CB 1.058 42.962 42.059 -0.259 0.000 1.112 157 L HN 0.371 nan 8.230 nan 0.000 0.458 158 P HA 0.085 nan 4.420 nan 0.000 0.269 158 P C -0.005 177.421 177.300 0.210 0.000 1.209 158 P CA -0.184 63.002 63.100 0.143 0.000 0.776 158 P CB 0.495 32.255 31.700 0.100 0.000 0.876 159 R N 1.508 122.111 120.500 0.170 0.000 2.159 159 R HA -0.121 4.219 4.340 0.001 0.000 0.237 159 R C 0.817 177.159 176.300 0.070 0.000 1.131 159 R CA 1.156 57.326 56.100 0.117 0.000 0.982 159 R CB -0.168 30.155 30.300 0.038 0.000 0.868 159 R HN 0.535 nan 8.270 nan 0.000 0.453 160 E N 0.285 120.546 120.200 0.102 0.000 2.419 160 E HA 0.152 4.502 4.350 0.001 0.000 0.190 160 E C 0.718 177.381 176.600 0.104 0.000 1.040 160 E CA 0.249 56.719 56.400 0.116 0.000 0.900 160 E CB 0.382 30.183 29.700 0.168 0.000 1.054 160 E HN 0.422 nan 8.360 nan 0.000 0.462 161 G N 0.893 109.728 108.800 0.058 0.000 2.741 161 G HA2 -0.288 3.673 3.960 0.001 0.000 0.222 161 G HA3 -0.288 3.673 3.960 0.001 0.000 0.222 161 G C -0.246 174.527 174.900 -0.210 0.000 1.364 161 G CA -0.528 44.521 45.100 -0.084 0.000 0.866 161 G HN 0.200 nan 8.290 nan 0.000 0.555 162 L N 0.537 121.542 121.223 -0.363 0.000 2.417 162 L HA 0.624 4.964 4.340 0.001 0.000 0.268 162 L C 0.651 177.212 176.870 -0.516 0.000 1.158 162 L CA -0.376 54.205 54.840 -0.433 0.000 0.819 162 L CB 0.955 42.746 42.059 -0.446 0.000 1.112 162 L HN 0.697 nan 8.230 nan 0.000 0.458 163 H N -1.243 117.757 119.070 -0.118 0.000 2.928 163 H HA 0.291 4.848 4.556 0.001 0.000 0.371 163 H C -0.892 174.412 175.328 -0.040 0.000 1.186 163 H CA -0.977 55.016 56.048 -0.090 0.000 1.134 163 H CB 1.369 31.101 29.762 -0.051 0.000 1.824 163 H HN 0.621 nan 8.280 nan 0.000 0.554 164 D N -0.086 120.277 120.400 -0.061 0.000 2.447 164 D HA 0.120 4.760 4.640 0.001 0.000 0.265 164 D C 1.583 177.900 176.300 0.029 0.000 1.250 164 D CA -0.290 53.626 54.000 -0.140 0.000 1.046 164 D CB 0.057 40.691 40.800 -0.277 0.000 1.095 164 D HN 0.660 nan 8.370 nan 0.000 0.555 165 G N -1.238 107.580 108.800 0.029 0.000 2.559 165 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 165 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 165 G C 0.934 175.855 174.900 0.034 0.000 1.126 165 G CA 0.376 45.503 45.100 0.045 0.000 0.778 165 G HN 0.388 nan 8.290 nan 0.000 0.543 166 K N -0.698 119.717 120.400 0.026 0.000 2.387 166 K HA 0.390 4.710 4.320 0.001 0.000 0.203 166 K C 1.373 177.979 176.600 0.009 0.000 1.030 166 K CA 0.439 56.735 56.287 0.015 0.000 1.099 166 K CB 0.854 33.363 32.500 0.014 0.000 0.863 166 K HN 0.173 nan 8.250 nan 0.000 0.529 167 G N 1.212 110.023 108.800 0.018 0.000 2.176 167 G HA2 -0.343 3.617 3.960 0.001 0.000 0.253 167 G HA3 -0.343 3.617 3.960 0.001 0.000 0.253 167 G C -0.056 174.904 174.900 0.100 0.000 0.979 167 G CA 0.152 45.250 45.100 -0.004 0.000 0.641 167 G HN 0.279 nan 8.290 nan 0.000 0.530 168 K N 1.109 121.555 120.400 0.076 0.000 2.322 168 K HA 0.656 4.976 4.320 0.001 0.000 0.283 168 K C 1.010 177.615 176.600 0.009 0.000 1.042 168 K CA 0.059 56.377 56.287 0.051 0.000 0.958 168 K CB 0.546 33.036 32.500 -0.017 0.000 0.984 168 K HN 0.625 nan 8.250 nan 0.000 0.473 169 A N 4.828 127.619 122.820 -0.049 0.000 2.511 169 A HA 0.186 4.507 4.320 0.001 0.000 0.242 169 A C -0.444 176.938 177.584 -0.336 0.000 1.069 169 A CA 0.064 51.904 52.037 -0.328 0.000 0.763 169 A CB -0.057 18.783 19.000 -0.266 0.000 1.001 169 A HN 0.744 nan 8.150 nan 0.000 0.498 170 L N 2.918 123.876 121.223 -0.441 0.000 2.316 170 L HA 0.388 4.728 4.340 0.001 0.000 0.280 170 L C -0.331 176.400 176.870 -0.230 0.000 1.006 170 L CA -0.198 54.346 54.840 -0.494 0.000 0.836 170 L CB 1.948 43.497 42.059 -0.851 0.000 1.221 170 L HN 0.704 nan 8.230 nan 0.000 0.418 171 T N 1.933 116.473 114.554 -0.023 0.000 2.791 171 T HA 0.426 4.776 4.350 0.001 0.000 0.288 171 T C -0.576 174.266 174.700 0.236 0.000 0.999 171 T CA -0.445 61.655 62.100 0.000 0.000 0.952 171 T CB 0.540 69.352 68.868 -0.094 0.000 0.938 171 T HN 0.293 nan 8.240 nan 0.000 0.444 172 Y N 0.836 121.289 120.300 0.256 0.000 2.307 172 Y HA 0.525 5.075 4.550 0.000 0.000 0.324 172 Y C 0.701 176.608 175.900 0.011 0.000 1.238 172 Y CA -1.139 57.013 58.100 0.087 0.000 1.280 172 Y CB 0.592 39.057 38.460 0.008 0.000 1.248 172 Y HN 0.420 nan 8.280 nan 0.000 0.508 173 D N 1.185 121.674 120.400 0.148 0.000 2.216 173 D HA 0.043 4.684 4.640 0.001 0.000 0.208 173 D C -0.143 176.233 176.300 0.126 0.000 0.960 173 D CA 1.069 55.120 54.000 0.085 0.000 0.861 173 D CB 0.352 41.184 40.800 0.053 0.000 0.985 173 D HN 0.566 nan 8.370 nan 0.000 0.493 174 K N 0.208 120.701 120.400 0.154 0.000 2.477 174 K HA 0.591 4.911 4.320 0.001 0.000 0.255 174 K C -0.977 175.596 176.600 -0.045 0.000 0.952 174 K CA -0.651 55.658 56.287 0.037 0.000 0.826 174 K CB 3.322 35.802 32.500 -0.033 0.000 1.331 174 K HN -0.114 nan 8.250 nan 0.000 0.437 175 I N 1.812 122.259 120.570 -0.204 0.000 2.582 175 I HA 0.431 4.601 4.170 0.001 0.000 0.292 175 I C -1.793 174.107 176.117 -0.361 0.000 1.066 175 I CA -0.766 60.355 61.300 -0.298 0.000 1.053 175 I CB 1.203 38.999 38.000 -0.340 0.000 1.241 175 I HN 0.568 nan 8.210 nan 0.000 0.421 176 Y N 6.188 126.465 120.300 -0.037 0.000 2.499 176 Y HA 0.412 4.962 4.550 0.001 0.000 0.347 176 Y C -1.085 174.811 175.900 -0.007 0.000 0.987 176 Y CA -0.556 57.506 58.100 -0.063 0.000 1.044 176 Y CB 1.800 40.178 38.460 -0.136 0.000 1.245 176 Y HN 0.429 nan 8.280 nan 0.000 0.461 177 Y N 2.608 122.916 120.300 0.013 0.000 2.356 177 Y HA 0.658 5.209 4.550 0.001 0.000 0.334 177 Y C -1.428 174.389 175.900 -0.138 0.000 0.958 177 Y CA -1.774 56.292 58.100 -0.056 0.000 1.196 177 Y CB 0.820 39.255 38.460 -0.043 0.000 1.137 177 Y HN 0.354 nan 8.280 nan 0.000 0.485 178 V N 6.587 126.212 119.914 -0.481 0.000 2.318 178 V HA 0.510 4.630 4.120 0.001 0.000 0.271 178 V C 0.558 176.085 176.094 -0.945 0.000 1.030 178 V CA -0.450 61.395 62.300 -0.759 0.000 0.844 178 V CB 0.997 32.345 31.823 -0.792 0.000 1.015 178 V HN 1.000 nan 8.190 nan 0.000 0.460 179 G N 3.569 111.798 108.800 -0.951 0.000 2.320 179 G HA2 0.497 4.458 3.960 0.001 0.000 0.300 179 G HA3 0.497 4.458 3.960 0.001 0.000 0.300 179 G C -0.430 174.312 174.900 -0.263 0.000 1.126 179 G CA -0.296 44.454 45.100 -0.584 0.000 0.896 179 G HN 0.717 nan 8.290 nan 0.000 0.436 180 E N 1.460 121.589 120.200 -0.117 0.000 2.197 180 E HA 0.418 4.768 4.350 0.001 0.000 0.281 180 E C -0.705 175.853 176.600 -0.069 0.000 0.995 180 E CA -0.666 55.786 56.400 0.086 0.000 0.808 180 E CB 1.176 31.072 29.700 0.327 0.000 1.093 180 E HN 0.349 nan 8.360 nan 0.000 0.394 181 Q N 3.535 123.221 119.800 -0.191 0.000 2.321 181 Q HA 0.194 4.535 4.340 0.001 0.000 0.270 181 Q C -1.783 173.915 176.000 -0.503 0.000 1.032 181 Q CA -0.837 54.715 55.803 -0.418 0.000 0.784 181 Q CB 1.320 29.641 28.738 -0.695 0.000 1.264 181 Q HN 0.550 nan 8.270 nan 0.000 0.448 182 D N 3.367 123.536 120.400 -0.385 0.000 2.295 182 D HA 0.270 4.910 4.640 0.001 0.000 0.248 182 D C -0.783 175.266 176.300 -0.419 0.000 1.154 182 D CA -0.104 53.686 54.000 -0.350 0.000 0.857 182 D CB 0.389 41.100 40.800 -0.147 0.000 1.117 182 D HN 0.200 nan 8.370 nan 0.000 0.468 183 F N 1.086 120.859 119.950 -0.294 0.000 2.507 183 F HA 0.364 4.891 4.527 0.001 0.000 0.327 183 F C -0.372 175.173 175.800 -0.425 0.000 1.068 183 F CA -1.145 56.736 58.000 -0.198 0.000 0.965 183 F CB 1.508 40.416 39.000 -0.154 0.000 1.192 183 F HN 0.202 nan 8.300 nan 0.000 0.476 184 Y N 1.497 121.978 120.300 0.301 0.000 2.748 184 Y HA 0.465 5.015 4.550 0.001 0.000 0.359 184 Y C -0.635 175.383 175.900 0.197 0.000 1.030 184 Y CA -0.922 57.306 58.100 0.213 0.000 1.169 184 Y CB 0.919 39.475 38.460 0.160 0.000 1.127 184 Y HN 0.135 nan 8.280 nan 0.000 0.644 185 V N 4.274 124.357 119.914 0.283 0.000 2.406 185 V HA 0.309 4.430 4.120 0.001 0.000 0.272 185 V C -1.883 174.443 176.094 0.387 0.000 1.043 185 V CA -1.992 60.463 62.300 0.259 0.000 0.915 185 V CB 0.855 32.699 31.823 0.035 0.000 0.988 185 V HN 0.399 nan 8.190 nan 0.000 0.466 186 P HA 0.558 nan 4.420 nan 0.000 0.000 186 P C 0.016 177.482 177.300 0.278 0.000 0.000 186 P CA 0.134 63.409 63.100 0.291 0.000 0.000 186 P CB 0.397 32.289 31.700 0.321 0.000 0.000 187 R N -0.533 nan 120.500 nan 0.000 0.000 187 R HA 0.656 4.996 4.340 0.001 0.000 0.000 187 R C -1.645 nan 176.300 nan 0.000 0.000 187 R CA -0.101 55.994 56.100 -0.008 0.000 0.000 187 R CB -0.388 29.926 30.300 0.024 0.000 0.000 187 R HN 0.751 nan 8.270 nan 0.000 0.000 188 D N -2.581 117.800 120.400 -0.031 0.000 0.000 188 D HA 0.160 4.800 4.640 0.001 0.000 0.000 188 D C -0.033 176.245 176.300 -0.036 0.000 0.000 188 D CA -0.144 53.840 54.000 -0.027 0.000 0.000 188 D CB 0.052 40.831 40.800 -0.034 0.000 0.000 188 D HN 0.406 nan 8.370 nan 0.000 0.000 189 E N -0.290 119.894 120.200 -0.027 0.000 2.209 189 E HA -0.109 4.241 4.350 0.001 0.000 0.196 189 E C 0.571 177.148 176.600 -0.037 0.000 0.993 189 E CA 1.073 57.457 56.400 -0.027 0.000 0.819 189 E CB -0.516 29.172 29.700 -0.019 0.000 0.745 189 E HN 0.492 nan 8.360 nan 0.000 0.477 190 N N -0.537 118.136 118.700 -0.045 0.000 2.398 190 N HA 0.090 4.830 4.740 0.001 0.000 0.188 190 N C 0.898 176.363 175.510 -0.076 0.000 1.122 190 N CA 0.439 53.459 53.050 -0.051 0.000 0.866 190 N CB 0.808 39.269 38.487 -0.044 0.000 0.970 190 N HN 0.192 nan 8.380 nan 0.000 0.462 191 G N 1.378 110.118 108.800 -0.100 0.000 2.143 191 G HA2 -0.332 3.629 3.960 0.001 0.000 0.249 191 G HA3 -0.332 3.629 3.960 0.001 0.000 0.249 191 G C 0.041 174.788 174.900 -0.255 0.000 0.981 191 G CA -0.055 44.947 45.100 -0.163 0.000 0.665 191 G HN 0.387 nan 8.290 nan 0.000 0.528 192 K N 0.283 120.573 120.400 -0.183 0.000 2.205 192 K HA 0.502 4.822 4.320 0.001 0.000 0.279 192 K C 0.054 176.557 176.600 -0.162 0.000 1.027 192 K CA -0.822 55.364 56.287 -0.168 0.000 0.932 192 K CB 0.375 32.834 32.500 -0.068 0.000 1.032 192 K HN 0.159 nan 8.250 nan 0.000 0.466 193 Y N 3.064 123.376 120.300 0.020 0.000 2.526 193 Y HA -0.009 4.541 4.550 0.001 0.000 0.330 193 Y C 0.612 176.507 175.900 -0.008 0.000 1.156 193 Y CA 0.144 58.265 58.100 0.034 0.000 1.419 193 Y CB 0.603 39.098 38.460 0.058 0.000 1.250 193 Y HN 0.351 nan 8.280 nan 0.000 0.540 194 K N 4.085 124.575 120.400 0.150 0.000 2.185 194 K HA 0.292 4.613 4.320 0.001 0.000 0.271 194 K C -0.517 175.999 176.600 -0.140 0.000 1.013 194 K CA -0.657 55.587 56.287 -0.073 0.000 0.943 194 K CB 0.824 33.222 32.500 -0.170 0.000 0.998 194 K HN 0.521 nan 8.250 nan 0.000 0.468 195 K N 1.903 122.124 120.400 -0.298 0.000 2.208 195 K HA 0.413 4.733 4.320 0.001 0.000 0.247 195 K C -1.128 175.218 176.600 -0.424 0.000 0.953 195 K CA -0.738 55.435 56.287 -0.190 0.000 0.837 195 K CB 1.214 33.673 32.500 -0.068 0.000 1.131 195 K HN 0.391 nan 8.250 nan 0.000 0.431 196 Y N -0.171 120.235 120.300 0.177 0.000 2.581 196 Y HA 0.205 4.756 4.550 0.001 0.000 0.345 196 Y C 0.487 176.541 175.900 0.257 0.000 1.036 196 Y CA -0.887 57.313 58.100 0.167 0.000 1.042 196 Y CB 1.805 40.317 38.460 0.086 0.000 1.289 196 Y HN 0.498 nan 8.280 nan 0.000 0.471 197 E N 0.878 121.251 120.200 0.289 0.000 2.548 197 E HA 0.507 4.858 4.350 0.001 0.000 0.206 197 E C -0.731 175.979 176.600 0.184 0.000 1.005 197 E CA -0.094 56.443 56.400 0.229 0.000 0.951 197 E CB 0.949 30.726 29.700 0.129 0.000 1.035 197 E HN 0.570 nan 8.360 nan 0.000 0.470 198 A N 1.147 124.002 122.820 0.058 0.000 2.566 198 A HA 0.483 4.803 4.320 0.001 0.000 0.297 198 A C -2.296 175.037 177.584 -0.418 0.000 1.059 198 A CA -1.056 50.939 52.037 -0.071 0.000 0.691 198 A CB 1.462 20.462 19.000 0.000 0.000 1.282 198 A HN -0.206 nan 8.150 nan 0.000 0.401 199 P HA -0.119 nan 4.420 nan 0.000 0.215 199 P C 1.609 178.944 177.300 0.058 0.000 1.153 199 P CA 2.166 65.113 63.100 -0.256 0.000 0.853 199 P CB 0.036 31.725 31.700 -0.019 0.000 0.788 200 G N 0.299 109.147 108.800 0.079 0.000 2.432 200 G HA2 -0.226 3.734 3.960 0.001 0.000 0.219 200 G HA3 -0.226 3.734 3.960 0.001 0.000 0.219 200 G C 1.111 175.977 174.900 -0.056 0.000 1.135 200 G CA 0.716 45.843 45.100 0.046 0.000 0.767 200 G HN 0.171 nan 8.290 nan 0.000 0.550 201 D N 0.797 121.147 120.400 -0.083 0.000 2.263 201 D HA 0.022 4.662 4.640 0.001 0.000 0.208 201 D C 2.531 178.665 176.300 -0.276 0.000 0.971 201 D CA 1.053 55.010 54.000 -0.071 0.000 0.867 201 D CB -0.134 40.702 40.800 0.060 0.000 0.929 201 D HN 0.367 nan 8.370 nan 0.000 0.492 202 A N -0.726 121.787 122.820 -0.510 0.000 2.195 202 A HA -0.005 4.316 4.320 0.001 0.000 0.210 202 A C 1.831 179.196 177.584 -0.365 0.000 1.165 202 A CA -0.048 51.459 52.037 -0.884 0.000 0.806 202 A CB -0.540 17.943 19.000 -0.862 0.000 0.847 202 A HN 0.262 nan 8.150 nan 0.000 0.482 203 Y N 0.892 120.946 120.300 -0.410 0.000 2.030 203 Y HA -0.316 4.235 4.550 0.001 0.000 0.274 203 Y C 2.356 177.983 175.900 -0.455 0.000 1.153 203 Y CA 2.561 60.253 58.100 -0.681 0.000 1.115 203 Y CB -0.198 37.690 38.460 -0.955 0.000 0.969 203 Y HN 0.460 nan 8.280 nan 0.000 0.488 204 E N -0.227 119.770 120.200 -0.339 0.000 2.058 204 E HA -0.272 4.079 4.350 0.001 0.000 0.194 204 E C 1.753 178.201 176.600 -0.255 0.000 0.997 204 E CA 1.758 57.973 56.400 -0.308 0.000 0.801 204 E CB -0.194 29.445 29.700 -0.102 0.000 0.746 204 E HN 0.560 nan 8.360 nan 0.000 0.450 205 D N -0.465 119.841 120.400 -0.156 0.000 2.117 205 D HA -0.117 4.523 4.640 0.001 0.000 0.197 205 D C 1.937 178.202 176.300 -0.057 0.000 0.987 205 D CA 1.539 55.509 54.000 -0.049 0.000 0.829 205 D CB -0.482 40.368 40.800 0.082 0.000 0.961 205 D HN 0.191 nan 8.370 nan 0.000 0.460 206 T N 0.377 114.859 114.554 -0.121 0.000 2.777 206 T HA -0.070 4.280 4.350 0.001 0.000 0.266 206 T C 2.256 176.885 174.700 -0.118 0.000 1.040 206 T CA 0.534 62.615 62.100 -0.031 0.000 1.141 206 T CB -0.284 68.629 68.868 0.075 0.000 0.868 206 T HN -0.033 nan 8.240 nan 0.000 0.444 207 V N 1.686 121.395 119.914 -0.342 0.000 2.332 207 V HA -0.212 3.909 4.120 0.001 0.000 0.248 207 V C 2.520 178.496 176.094 -0.196 0.000 1.055 207 V CA 1.713 63.799 62.300 -0.358 0.000 1.038 207 V CB -0.543 30.923 31.823 -0.595 0.000 0.651 207 V HN 0.456 nan 8.190 nan 0.000 0.450 208 K N -0.109 120.204 120.400 -0.145 0.000 2.063 208 K HA -0.178 4.142 4.320 0.001 0.000 0.208 208 K C 1.987 178.576 176.600 -0.017 0.000 1.048 208 K CA 1.863 58.110 56.287 -0.068 0.000 0.928 208 K CB -0.157 32.319 32.500 -0.040 0.000 0.713 208 K HN 0.375 nan 8.250 nan 0.000 0.442 209 V N 1.229 121.159 119.914 0.026 0.000 2.379 209 V HA -0.241 3.879 4.120 0.001 0.000 0.245 209 V C 2.340 178.493 176.094 0.099 0.000 1.044 209 V CA 1.774 64.147 62.300 0.121 0.000 1.036 209 V CB -0.413 31.548 31.823 0.230 0.000 0.664 209 V HN 0.364 nan 8.190 nan 0.000 0.453 210 M N -0.337 119.209 119.600 -0.090 0.000 2.106 210 M HA -0.211 4.269 4.480 0.001 0.000 0.259 210 M C 2.360 178.518 176.300 -0.238 0.000 1.068 210 M CA 1.930 56.964 55.300 -0.443 0.000 1.100 210 M CB -0.479 31.862 32.600 -0.431 0.000 1.351 210 M HN 0.179 nan 8.290 nan 0.000 0.404 211 R N -0.339 120.089 120.500 -0.121 0.000 2.285 211 R HA -0.068 4.272 4.340 0.001 0.000 0.213 211 R C 2.147 178.436 176.300 -0.018 0.000 1.068 211 R CA 1.588 57.646 56.100 -0.069 0.000 1.004 211 R CB -0.606 29.657 30.300 -0.061 0.000 0.873 211 R HN 0.533 nan 8.270 nan 0.000 0.467 212 T N -1.431 113.134 114.554 0.019 0.000 3.085 212 T HA 0.028 4.378 4.350 0.001 0.000 0.263 212 T C 1.110 175.859 174.700 0.081 0.000 1.127 212 T CA 0.279 62.413 62.100 0.056 0.000 1.103 212 T CB -0.201 68.718 68.868 0.084 0.000 0.921 212 T HN 0.290 nan 8.240 nan 0.000 0.510 213 L N 0.311 121.588 121.223 0.091 0.000 4.001 213 L HA -0.142 4.199 4.340 0.001 0.000 0.413 213 L C -0.486 176.515 176.870 0.218 0.000 1.185 213 L CA 0.641 55.564 54.840 0.138 0.000 0.963 213 L CB -2.847 39.257 42.059 0.076 0.000 1.976 213 L HN 0.393 nan 8.230 nan 0.000 0.939 214 T N 0.431 115.149 114.554 0.273 0.000 2.991 214 T HA 0.419 4.770 4.350 0.001 0.000 0.347 214 T C -2.174 172.611 174.700 0.141 0.000 1.122 214 T CA -1.045 61.157 62.100 0.171 0.000 1.062 214 T CB 1.744 70.674 68.868 0.103 0.000 1.043 214 T HN -0.031 nan 8.240 nan 0.000 0.491 215 P HA 0.120 nan 4.420 nan 0.000 0.271 215 P C 1.130 178.313 177.300 -0.195 0.000 1.218 215 P CA -0.206 62.589 63.100 -0.508 0.000 0.780 215 P CB 0.807 32.169 31.700 -0.564 0.000 0.901 216 T N -0.951 113.533 114.554 -0.117 0.000 3.014 216 T HA -0.013 4.337 4.350 0.001 0.000 0.263 216 T C 0.269 174.818 174.700 -0.251 0.000 1.078 216 T CA 0.935 63.024 62.100 -0.018 0.000 1.135 216 T CB -0.538 68.476 68.868 0.243 0.000 0.895 216 T HN 0.513 nan 8.240 nan 0.000 0.480 217 H N -0.772 118.224 119.070 -0.124 0.000 2.894 217 H HA 0.709 5.265 4.556 0.001 0.000 0.367 217 H C -1.480 173.745 175.328 -0.171 0.000 1.144 217 H CA -0.864 55.121 56.048 -0.105 0.000 1.180 217 H CB 2.282 32.031 29.762 -0.021 0.000 1.758 217 H HN 0.022 nan 8.280 nan 0.000 0.541 218 V N 3.369 123.225 119.914 -0.095 0.000 2.447 218 V HA 0.516 4.636 4.120 0.001 0.000 0.292 218 V C -0.586 175.338 176.094 -0.284 0.000 1.021 218 V CA -0.761 61.415 62.300 -0.206 0.000 0.850 218 V CB 1.359 33.051 31.823 -0.219 0.000 1.005 218 V HN 0.679 nan 8.190 nan 0.000 0.426 219 V N 1.295 121.035 119.914 -0.290 0.000 3.040 219 V HA 0.776 4.896 4.120 0.001 0.000 0.312 219 V C -1.164 174.775 176.094 -0.259 0.000 1.115 219 V CA -0.858 61.255 62.300 -0.311 0.000 0.998 219 V CB 2.388 34.157 31.823 -0.089 0.000 1.042 219 V HN 0.421 nan 8.190 nan 0.000 0.433 220 F N 1.588 121.455 119.950 -0.138 0.000 2.422 220 F HA 0.570 5.097 4.527 0.001 0.000 0.333 220 F C 1.306 177.006 175.800 -0.167 0.000 1.095 220 F CA -0.745 57.147 58.000 -0.180 0.000 1.038 220 F CB 0.571 39.467 39.000 -0.173 0.000 1.156 220 F HN 0.923 nan 8.300 nan 0.000 0.483 221 N N 1.504 120.203 118.700 -0.002 0.000 2.721 221 N HA -0.239 4.502 4.740 0.001 0.000 0.249 221 N C 1.046 176.553 175.510 -0.005 0.000 1.072 221 N CA 0.797 53.814 53.050 -0.054 0.000 0.710 221 N CB -0.695 37.746 38.487 -0.078 0.000 0.993 221 N HN 1.178 nan 8.380 nan 0.000 0.547 222 G N -2.075 106.740 108.800 0.025 0.000 2.179 222 G HA2 -0.063 3.897 3.960 0.001 0.000 0.260 222 G HA3 -0.063 3.897 3.960 0.001 0.000 0.260 222 G C 0.009 174.990 174.900 0.135 0.000 0.977 222 G CA 0.854 46.029 45.100 0.125 0.000 0.641 222 G HN 1.409 nan 8.290 nan 0.000 0.533 223 A N -1.277 121.573 122.820 0.049 0.000 2.605 223 A HA 0.760 5.080 4.320 0.001 0.000 0.294 223 A C -0.140 177.426 177.584 -0.029 0.000 1.062 223 A CA 0.088 52.128 52.037 0.006 0.000 0.682 223 A CB 1.161 20.145 19.000 -0.027 0.000 1.278 223 A HN 1.447 nan 8.150 nan 0.000 0.410 224 V N 1.575 121.471 119.914 -0.030 0.000 2.617 224 V HA 0.362 4.482 4.120 0.001 0.000 0.304 224 V C 1.730 177.788 176.094 -0.060 0.000 1.040 224 V CA 2.022 64.290 62.300 -0.053 0.000 1.149 224 V CB 0.320 32.135 31.823 -0.014 0.000 0.914 224 V HN 2.453 nan 8.190 nan 0.000 0.487 225 G N 3.704 112.450 108.800 -0.090 0.000 2.175 225 G HA2 -0.274 3.687 3.960 0.001 0.000 0.265 225 G HA3 -0.274 3.687 3.960 0.001 0.000 0.265 225 G C 1.037 175.885 174.900 -0.087 0.000 0.979 225 G CA 0.707 45.749 45.100 -0.097 0.000 0.663 225 G HN 1.412 nan 8.290 nan 0.000 0.533 226 A N -0.149 122.631 122.820 -0.066 0.000 1.873 226 A HA 0.124 4.444 4.320 0.001 0.000 0.218 226 A C 1.867 179.404 177.584 -0.077 0.000 1.193 226 A CA 1.663 53.668 52.037 -0.053 0.000 0.629 226 A CB -0.282 18.698 19.000 -0.033 0.000 0.826 226 A HN 0.989 nan 8.150 nan 0.000 0.447 227 L N 1.311 122.478 121.223 -0.093 0.000 2.998 227 L HA 0.203 4.543 4.340 0.001 0.000 0.234 227 L C 0.332 177.086 176.870 -0.194 0.000 1.350 227 L CA -0.033 54.712 54.840 -0.158 0.000 1.202 227 L CB -0.930 41.016 42.059 -0.190 0.000 1.583 227 L HN 0.538 nan 8.230 nan 0.000 0.456 228 T N -4.406 110.047 114.554 -0.168 0.000 2.901 228 T HA 0.765 5.116 4.350 0.001 0.000 0.293 228 T C 0.693 175.371 174.700 -0.037 0.000 1.084 228 T CA 0.036 62.039 62.100 -0.161 0.000 1.008 228 T CB 2.601 71.284 68.868 -0.308 0.000 1.170 228 T HN 0.341 nan 8.240 nan 0.000 0.509 229 G N 2.590 111.419 108.800 0.048 0.000 2.602 229 G HA2 -0.411 3.549 3.960 0.001 0.000 0.310 229 G HA3 -0.411 3.549 3.960 0.001 0.000 0.310 229 G C 0.820 175.738 174.900 0.030 0.000 1.183 229 G CA 1.143 46.273 45.100 0.050 0.000 0.979 229 G HN 1.278 nan 8.290 nan 0.000 0.545 230 D N 0.982 121.397 120.400 0.024 0.000 2.309 230 D HA -0.056 4.584 4.640 0.001 0.000 0.212 230 D C 1.653 177.971 176.300 0.030 0.000 0.968 230 D CA 1.697 55.716 54.000 0.031 0.000 0.882 230 D CB -0.171 40.648 40.800 0.031 0.000 0.918 230 D HN 0.626 nan 8.370 nan 0.000 0.503 231 K N -0.036 120.360 120.400 -0.006 0.000 2.478 231 K HA 0.395 4.716 4.320 0.001 0.000 0.205 231 K C 0.123 176.638 176.600 -0.140 0.000 1.033 231 K CA -0.320 55.940 56.287 -0.046 0.000 1.091 231 K CB 1.488 33.957 32.500 -0.051 0.000 0.844 231 K HN 0.078 nan 8.250 nan 0.000 0.507 232 A N 1.539 124.296 122.820 -0.105 0.000 2.511 232 A HA 0.163 4.483 4.320 0.001 0.000 0.242 232 A C 0.315 177.715 177.584 -0.306 0.000 1.069 232 A CA 0.088 52.026 52.037 -0.164 0.000 0.763 232 A CB -0.026 18.965 19.000 -0.016 0.000 1.001 232 A HN 0.256 nan 8.150 nan 0.000 0.498 233 M N 1.843 121.052 119.600 -0.650 0.000 2.241 233 M HA 0.337 4.818 4.480 0.001 0.000 0.335 233 M C 0.746 176.768 176.300 -0.463 0.000 1.122 233 M CA 0.368 55.079 55.300 -0.982 0.000 1.164 233 M CB 0.927 32.242 32.600 -2.141 0.000 1.459 233 M HN 0.852 nan 8.290 nan 0.000 0.461 234 T N -0.489 114.010 114.554 -0.092 0.000 2.907 234 T HA 0.937 5.287 4.350 0.001 0.000 0.292 234 T C -0.839 173.972 174.700 0.184 0.000 1.043 234 T CA -0.870 61.287 62.100 0.094 0.000 1.003 234 T CB 2.038 70.975 68.868 0.115 0.000 1.084 234 T HN 0.877 nan 8.240 nan 0.000 0.483 235 A N 0.748 123.571 122.820 0.004 0.000 2.557 235 A HA 1.003 5.323 4.320 0.001 0.000 0.292 235 A C -1.163 176.340 177.584 -0.134 0.000 1.139 235 A CA -0.702 51.271 52.037 -0.106 0.000 0.665 235 A CB 0.916 19.646 19.000 -0.450 0.000 1.285 235 A HN 1.789 nan 8.150 nan 0.000 0.433 236 A N -0.526 122.241 122.820 -0.089 0.000 2.469 236 A HA 0.708 5.028 4.320 0.001 0.000 0.299 236 A C -0.486 177.104 177.584 0.010 0.000 1.098 236 A CA -0.509 51.512 52.037 -0.027 0.000 0.737 236 A CB 0.967 19.977 19.000 0.017 0.000 1.312 236 A HN 1.638 nan 8.150 nan 0.000 0.414 237 V N 1.399 121.344 119.914 0.051 0.000 2.617 237 V HA 0.361 4.482 4.120 0.001 0.000 0.304 237 V C 1.616 177.743 176.094 0.056 0.000 1.040 237 V CA 2.250 64.599 62.300 0.082 0.000 1.149 237 V CB 0.159 32.027 31.823 0.075 0.000 0.914 237 V HN 2.155 nan 8.190 nan 0.000 0.487 238 G N 3.685 112.514 108.800 0.048 0.000 2.234 238 G HA2 -0.243 3.718 3.960 0.001 0.000 0.235 238 G HA3 -0.243 3.718 3.960 0.001 0.000 0.235 238 G C 0.206 175.122 174.900 0.027 0.000 0.997 238 G CA 0.257 45.370 45.100 0.022 0.000 0.623 238 G HN 0.758 nan 8.290 nan 0.000 0.514 239 E N 1.248 121.482 120.200 0.057 0.000 2.338 239 E HA 0.503 4.854 4.350 0.001 0.000 0.272 239 E C 0.180 176.806 176.600 0.042 0.000 1.029 239 E CA -0.345 56.092 56.400 0.062 0.000 0.872 239 E CB 0.318 30.065 29.700 0.078 0.000 1.015 239 E HN 0.340 nan 8.360 nan 0.000 0.417 240 K N 2.813 123.203 120.400 -0.016 0.000 2.211 240 K HA 0.361 4.682 4.320 0.001 0.000 0.275 240 K C -1.193 175.280 176.600 -0.213 0.000 1.024 240 K CA -0.653 55.519 56.287 -0.192 0.000 0.887 240 K CB 1.684 34.112 32.500 -0.119 0.000 1.084 240 K HN 0.203 nan 8.250 nan 0.000 0.463 241 V N 4.240 123.959 119.914 -0.326 0.000 2.588 241 V HA 0.298 4.418 4.120 0.001 0.000 0.304 241 V C -0.942 174.988 176.094 -0.274 0.000 1.042 241 V CA -1.033 61.189 62.300 -0.131 0.000 0.877 241 V CB 1.693 33.626 31.823 0.184 0.000 0.996 241 V HN 0.564 nan 8.190 nan 0.000 0.425 242 L N 6.206 127.286 121.223 -0.239 0.000 2.272 242 L HA 0.622 4.962 4.340 0.001 0.000 0.289 242 L C -0.523 176.325 176.870 -0.037 0.000 1.032 242 L CA 0.241 54.974 54.840 -0.178 0.000 0.810 242 L CB 0.953 42.736 42.059 -0.460 0.000 1.205 242 L HN 0.552 nan 8.230 nan 0.000 0.422 243 I N 6.138 126.758 120.570 0.083 0.000 2.330 243 I HA 0.297 4.467 4.170 0.001 0.000 0.286 243 I C -0.542 175.698 176.117 0.205 0.000 1.025 243 I CA -0.754 60.628 61.300 0.137 0.000 1.197 243 I CB 1.427 39.484 38.000 0.095 0.000 1.358 243 I HN 0.218 nan 8.210 nan 0.000 0.467 244 V N 5.828 125.854 119.914 0.186 0.000 2.498 244 V HA 0.221 4.341 4.120 0.001 0.000 0.279 244 V C -0.352 175.949 176.094 0.345 0.000 1.048 244 V CA -0.311 62.137 62.300 0.247 0.000 0.967 244 V CB 1.000 32.918 31.823 0.159 0.000 0.988 244 V HN 0.642 nan 8.190 nan 0.000 0.473 245 H N 2.769 121.994 119.070 0.258 0.000 2.689 245 H HA 0.649 5.205 4.556 0.001 0.000 0.346 245 H C -0.273 175.165 175.328 0.184 0.000 1.037 245 H CA -0.210 55.962 56.048 0.206 0.000 1.234 245 H CB 1.567 31.476 29.762 0.246 0.000 1.572 245 H HN 0.792 nan 8.280 nan 0.000 0.524 246 S N 4.567 120.457 115.700 0.316 0.000 2.568 246 S HA 0.475 4.945 4.470 0.001 0.000 0.293 246 S C -1.140 173.567 174.600 0.179 0.000 1.089 246 S CA -0.947 57.397 58.200 0.240 0.000 0.945 246 S CB 2.465 65.796 63.200 0.220 0.000 1.077 246 S HN 0.616 nan 8.310 nan 0.000 0.485 247 Q N 0.570 120.431 119.800 0.100 0.000 2.334 247 Q HA 0.502 4.843 4.340 0.001 0.000 0.249 247 Q C 0.013 176.014 176.000 0.002 0.000 0.909 247 Q CA -0.346 55.481 55.803 0.041 0.000 0.823 247 Q CB 1.702 30.461 28.738 0.036 0.000 1.353 247 Q HN 0.974 nan 8.270 nan 0.000 0.433 248 A N 3.163 125.963 122.820 -0.033 0.000 2.123 248 A HA -0.017 4.304 4.320 0.001 0.000 0.214 248 A C 1.174 178.712 177.584 -0.076 0.000 1.152 248 A CA 1.478 53.474 52.037 -0.069 0.000 0.728 248 A CB 0.160 19.088 19.000 -0.121 0.000 0.814 248 A HN 0.630 nan 8.150 nan 0.000 0.464 249 N N -1.813 116.862 118.700 -0.041 0.000 2.266 249 N HA 0.152 4.892 4.740 0.001 0.000 0.217 249 N C 0.141 175.661 175.510 0.017 0.000 1.211 249 N CA 0.009 53.049 53.050 -0.017 0.000 0.881 249 N CB 0.542 39.029 38.487 0.001 0.000 1.153 249 N HN 0.311 nan 8.380 nan 0.000 0.489 250 R N 0.173 120.679 120.500 0.009 0.000 2.668 250 R HA 0.252 4.592 4.340 0.001 0.000 0.272 250 R C -1.512 174.770 176.300 -0.030 0.000 1.019 250 R CA -0.649 55.461 56.100 0.017 0.000 0.894 250 R CB 0.953 31.278 30.300 0.042 0.000 1.228 250 R HN 0.038 nan 8.270 nan 0.000 0.460 251 D N 1.149 121.528 120.400 -0.036 0.000 2.449 251 D HA 0.092 4.733 4.640 0.001 0.000 0.236 251 D C -0.132 176.062 176.300 -0.178 0.000 1.149 251 D CA 0.850 54.751 54.000 -0.164 0.000 0.878 251 D CB 1.384 42.181 40.800 -0.005 0.000 1.198 251 D HN 0.403 nan 8.370 nan 0.000 0.446 252 T N -0.329 114.012 114.554 -0.355 0.000 2.841 252 T HA 0.598 4.948 4.350 0.001 0.000 0.296 252 T C -1.414 173.081 174.700 -0.342 0.000 1.166 252 T CA -0.994 60.953 62.100 -0.255 0.000 1.007 252 T CB 1.035 69.798 68.868 -0.175 0.000 1.253 252 T HN 0.518 nan 8.240 nan 0.000 0.511 253 R N 1.883 122.246 120.500 -0.229 0.000 2.718 253 R HA 0.400 4.740 4.340 0.001 0.000 0.266 253 R C -3.212 172.843 176.300 -0.408 0.000 1.776 253 R CA -1.765 54.222 56.100 -0.189 0.000 1.567 253 R CB 0.729 31.064 30.300 0.057 0.000 1.336 253 R HN 0.311 nan 8.270 nan 0.000 0.619 254 P HA 0.052 nan 4.420 nan 0.000 0.269 254 P C -1.095 175.433 177.300 -1.285 0.000 1.209 254 P CA 0.081 62.538 63.100 -1.072 0.000 0.776 254 P CB 0.481 31.472 31.700 -1.181 0.000 0.876 255 H N 1.345 119.823 119.070 -0.986 0.000 3.026 255 H HA 0.494 5.051 4.556 0.001 0.000 0.352 255 H C -1.690 173.473 175.328 -0.274 0.000 1.090 255 H CA -0.892 54.790 56.048 -0.611 0.000 1.268 255 H CB 0.789 30.445 29.762 -0.177 0.000 1.816 255 H HN 0.176 nan 8.280 nan 0.000 0.518 256 L N 6.842 127.868 121.223 -0.328 0.000 2.259 256 L HA 0.396 4.736 4.340 0.001 0.000 0.288 256 L C -0.894 175.960 176.870 -0.027 0.000 1.051 256 L CA -0.142 54.719 54.840 0.035 0.000 0.824 256 L CB -0.092 41.964 42.059 -0.005 0.000 1.206 256 L HN 0.623 nan 8.230 nan 0.000 0.429 257 I N 6.526 127.295 120.570 0.332 0.000 2.494 257 I HA 0.261 4.432 4.170 0.001 0.000 0.289 257 I C 1.400 177.649 176.117 0.219 0.000 1.106 257 I CA 0.838 62.353 61.300 0.358 0.000 1.369 257 I CB 0.014 38.220 38.000 0.343 0.000 1.410 257 I HN 0.910 nan 8.210 nan 0.000 0.523 258 G N 4.128 112.990 108.800 0.103 0.000 2.213 258 G HA2 -0.157 3.803 3.960 0.001 0.000 0.226 258 G HA3 -0.157 3.803 3.960 0.001 0.000 0.226 258 G C 0.306 175.273 174.900 0.111 0.000 0.992 258 G CA -0.237 44.867 45.100 0.007 0.000 0.632 258 G HN 0.949 nan 8.290 nan 0.000 0.511 259 G N -1.356 107.422 108.800 -0.036 0.000 3.262 259 G HA2 0.766 4.727 3.960 0.001 0.000 0.229 259 G HA3 0.766 4.727 3.960 0.001 0.000 0.229 259 G C -0.880 173.452 174.900 -0.947 0.000 1.280 259 G CA -0.217 44.635 45.100 -0.413 0.000 0.951 259 G HN 0.597 nan 8.290 nan 0.000 0.589 260 H N -2.582 115.952 119.070 -0.893 0.000 2.966 260 H HA 0.560 5.116 4.556 0.001 0.000 0.330 260 H C -0.097 174.940 175.328 -0.485 0.000 1.292 260 H CA -0.198 55.589 56.048 -0.435 0.000 1.127 260 H CB 1.865 31.534 29.762 -0.156 0.000 1.863 260 H HN 0.784 nan 8.280 nan 0.000 0.543 261 G N 0.252 108.987 108.800 -0.109 0.000 2.607 261 G HA2 0.136 4.097 3.960 0.001 0.000 0.332 261 G HA3 0.136 4.097 3.960 0.001 0.000 0.332 261 G C -0.227 174.538 174.900 -0.224 0.000 1.046 261 G CA -0.388 44.457 45.100 -0.426 0.000 1.099 261 G HN 0.577 nan 8.290 nan 0.000 0.451 262 D N 1.206 121.587 120.400 -0.032 0.000 2.097 262 D HA -0.067 4.574 4.640 0.001 0.000 0.195 262 D C -0.096 175.837 176.300 -0.611 0.000 0.989 262 D CA 1.591 55.462 54.000 -0.214 0.000 0.827 262 D CB 0.098 40.871 40.800 -0.046 0.000 0.966 262 D HN 0.506 nan 8.370 nan 0.000 0.456 263 Y N -0.844 119.353 120.300 -0.173 0.000 2.373 263 Y HA 0.469 5.020 4.550 0.001 0.000 0.336 263 Y C -0.456 175.113 175.900 -0.553 0.000 0.979 263 Y CA -0.926 56.913 58.100 -0.435 0.000 1.080 263 Y CB 2.303 40.406 38.460 -0.595 0.000 1.190 263 Y HN -0.415 nan 8.280 nan 0.000 0.446 264 V N 2.774 122.387 119.914 -0.502 0.000 2.443 264 V HA 0.198 4.318 4.120 0.001 0.000 0.293 264 V C -0.933 174.953 176.094 -0.348 0.000 1.021 264 V CA -1.153 60.873 62.300 -0.458 0.000 0.848 264 V CB 1.299 32.759 31.823 -0.605 0.000 0.998 264 V HN 0.784 nan 8.190 nan 0.000 0.424 265 W N 4.109 125.421 121.300 0.020 0.000 2.081 265 W HA 0.312 4.973 4.660 0.001 0.000 0.433 265 W C 1.126 177.652 176.519 0.012 0.000 0.876 265 W CA -0.204 57.173 57.345 0.053 0.000 1.631 265 W CB 0.388 29.930 29.460 0.137 0.000 1.757 265 W HN 0.818 nan 8.180 nan 0.000 0.298 266 A N 1.835 124.743 122.820 0.146 0.000 1.969 266 A HA -0.199 4.121 4.320 0.001 0.000 0.218 266 A C 2.130 179.802 177.584 0.148 0.000 1.169 266 A CA 2.241 54.378 52.037 0.167 0.000 0.635 266 A CB -0.621 18.485 19.000 0.178 0.000 0.810 266 A HN 0.476 nan 8.150 nan 0.000 0.445 267 T N -4.353 110.271 114.554 0.117 0.000 3.088 267 T HA 0.346 4.696 4.350 0.001 0.000 0.259 267 T C 1.486 176.165 174.700 -0.035 0.000 1.122 267 T CA 1.174 63.307 62.100 0.055 0.000 1.095 267 T CB -0.185 68.711 68.868 0.048 0.000 0.930 267 T HN 1.708 nan 8.240 nan 0.000 0.508 268 G N 1.372 110.164 108.800 -0.014 0.000 2.184 268 G HA2 -0.215 3.745 3.960 0.001 0.000 0.264 268 G HA3 -0.215 3.745 3.960 0.001 0.000 0.264 268 G C -0.083 174.486 174.900 -0.550 0.000 0.975 268 G CA 0.156 45.129 45.100 -0.212 0.000 0.642 268 G HN 0.622 nan 8.290 nan 0.000 0.536 269 K N 0.017 120.213 120.400 -0.339 0.000 2.307 269 K HA 0.558 4.878 4.320 0.001 0.000 0.263 269 K C 0.665 177.166 176.600 -0.166 0.000 0.973 269 K CA -1.108 54.937 56.287 -0.403 0.000 0.846 269 K CB 0.846 33.228 32.500 -0.197 0.000 1.100 269 K HN 0.141 nan 8.250 nan 0.000 0.438 270 F N 0.649 120.527 119.950 -0.120 0.000 2.502 270 F HA -0.091 4.437 4.527 0.000 0.000 0.298 270 F C 1.449 177.296 175.800 0.078 0.000 1.111 270 F CA 0.262 58.166 58.000 -0.159 0.000 1.445 270 F CB 0.155 38.967 39.000 -0.313 0.000 1.081 270 F HN 0.424 nan 8.300 nan 0.000 0.558 271 N N -0.379 118.450 118.700 0.215 0.000 2.467 271 N HA -0.018 4.722 4.740 0.001 0.000 0.184 271 N C 0.141 175.751 175.510 0.167 0.000 1.106 271 N CA 0.557 53.711 53.050 0.173 0.000 0.892 271 N CB -0.159 38.399 38.487 0.118 0.000 0.969 271 N HN -0.006 nan 8.380 nan 0.000 0.454 272 T N 3.277 117.948 114.554 0.195 0.000 2.728 272 T HA 0.289 4.639 4.350 0.001 0.000 0.296 272 T C -2.472 172.378 174.700 0.251 0.000 0.940 272 T CA -1.292 60.915 62.100 0.178 0.000 1.013 272 T CB 1.693 70.645 68.868 0.139 0.000 0.912 272 T HN -0.031 nan 8.240 nan 0.000 0.484 273 P HA 0.124 nan 4.420 nan 0.000 0.265 273 P C -2.316 174.991 177.300 0.011 0.000 1.187 273 P CA -1.069 62.105 63.100 0.123 0.000 0.766 273 P CB -0.285 31.453 31.700 0.064 0.000 0.820 274 P HA 0.119 nan 4.420 nan 0.000 0.275 274 P C -0.526 176.618 177.300 -0.259 0.000 1.228 274 P CA 0.000 62.795 63.100 -0.508 0.000 0.786 274 P CB 0.699 31.713 31.700 -1.143 0.000 0.927 275 D N 0.254 120.519 120.400 -0.224 0.000 2.357 275 D HA 0.240 4.881 4.640 0.001 0.000 0.242 275 D C 0.212 176.377 176.300 -0.226 0.000 1.153 275 D CA 0.118 54.023 54.000 -0.158 0.000 0.918 275 D CB 0.837 41.580 40.800 -0.095 0.000 1.181 275 D HN 0.181 nan 8.370 nan 0.000 0.435 276 V N -2.303 117.491 119.914 -0.199 0.000 3.001 276 V HA 0.444 4.565 4.120 0.001 0.000 0.314 276 V C -0.392 175.568 176.094 -0.224 0.000 1.099 276 V CA -0.965 61.162 62.300 -0.289 0.000 0.989 276 V CB 2.043 33.680 31.823 -0.311 0.000 1.040 276 V HN 0.514 nan 8.190 nan 0.000 0.434 277 D N 0.200 120.441 120.400 -0.265 0.000 2.772 277 D HA -0.138 4.503 4.640 0.001 0.000 0.233 277 D C 0.166 176.415 176.300 -0.085 0.000 1.143 277 D CA 1.005 54.886 54.000 -0.199 0.000 0.700 277 D CB -0.701 39.983 40.800 -0.193 0.000 1.076 277 D HN 0.804 nan 8.370 nan 0.000 0.430 278 Q N 0.194 119.967 119.800 -0.045 0.000 2.332 278 Q HA 0.117 4.457 4.340 0.001 0.000 0.263 278 Q C 1.775 177.935 176.000 0.267 0.000 0.979 278 Q CA 0.236 56.101 55.803 0.103 0.000 0.885 278 Q CB 0.985 29.781 28.738 0.097 0.000 1.218 278 Q HN 0.599 nan 8.270 nan 0.000 0.405 279 E N 1.018 121.381 120.200 0.271 0.000 2.075 279 E HA 0.019 4.369 4.350 0.001 0.000 0.190 279 E C -0.309 176.437 176.600 0.243 0.000 0.969 279 E CA 0.612 57.163 56.400 0.252 0.000 0.815 279 E CB 0.356 30.190 29.700 0.224 0.000 0.776 279 E HN 0.358 nan 8.360 nan 0.000 0.457 280 T N 1.013 115.726 114.554 0.266 0.000 2.991 280 T HA 0.386 4.737 4.350 0.001 0.000 0.303 280 T C -1.483 173.356 174.700 0.232 0.000 1.015 280 T CA -0.870 61.281 62.100 0.086 0.000 1.007 280 T CB 0.844 69.707 68.868 -0.007 0.000 1.034 280 T HN 0.369 nan 8.240 nan 0.000 0.446 281 W N 2.179 123.514 121.300 0.059 0.000 2.594 281 W HA 0.878 5.538 4.660 0.001 0.000 0.365 281 W C -1.233 175.368 176.519 0.137 0.000 1.196 281 W CA -1.450 55.944 57.345 0.082 0.000 1.258 281 W CB 0.656 30.149 29.460 0.056 0.000 1.405 281 W HN 0.513 nan 8.180 nan 0.000 0.640 282 F N 2.031 122.093 119.950 0.187 0.000 2.539 282 F HA 0.616 5.143 4.527 0.000 0.000 0.318 282 F C -1.169 174.686 175.800 0.092 0.000 1.135 282 F CA -1.640 56.397 58.000 0.061 0.000 0.915 282 F CB 0.972 40.000 39.000 0.046 0.000 1.176 282 F HN 0.248 nan 8.300 nan 0.000 0.440 283 I N 8.404 128.622 120.570 -0.587 0.000 2.410 283 I HA 0.360 4.530 4.170 0.001 0.000 0.286 283 I C -2.332 173.389 176.117 -0.660 0.000 1.009 283 I CA -2.124 58.941 61.300 -0.392 0.000 1.111 283 I CB 1.953 39.849 38.000 -0.174 0.000 1.262 283 I HN 0.369 nan 8.210 nan 0.000 0.443 284 P HA 0.103 nan 4.420 nan 0.000 0.275 284 P C 0.199 177.431 177.300 -0.113 0.000 1.228 284 P CA -0.122 62.837 63.100 -0.236 0.000 0.786 284 P CB 0.724 32.446 31.700 0.037 0.000 0.927 285 G N 0.720 109.481 108.800 -0.064 0.000 2.224 285 G HA2 0.267 4.227 3.960 0.001 0.000 0.239 285 G HA3 0.267 4.227 3.960 0.001 0.000 0.239 285 G C 1.024 175.947 174.900 0.038 0.000 1.240 285 G CA 0.404 45.498 45.100 -0.010 0.000 0.896 285 G HN 0.915 nan 8.290 nan 0.000 0.496 286 G N -0.102 108.734 108.800 0.060 0.000 2.131 286 G HA2 0.287 4.247 3.960 0.001 0.000 0.223 286 G HA3 0.287 4.247 3.960 0.001 0.000 0.223 286 G C 0.298 175.337 174.900 0.232 0.000 0.990 286 G CA 0.652 45.857 45.100 0.175 0.000 0.671 286 G HN 2.127 nan 8.290 nan 0.000 0.521 287 A N -1.219 121.670 122.820 0.115 0.000 2.566 287 A HA 1.106 5.427 4.320 0.001 0.000 0.292 287 A C -0.088 177.530 177.584 0.057 0.000 1.112 287 A CA 0.274 52.371 52.037 0.100 0.000 0.707 287 A CB 1.328 20.361 19.000 0.055 0.000 1.302 287 A HN 2.078 nan 8.150 nan 0.000 0.409 288 A N -0.363 122.473 122.820 0.027 0.000 2.356 288 A HA 0.934 5.254 4.320 0.001 0.000 0.323 288 A C 0.177 177.773 177.584 0.020 0.000 1.119 288 A CA -0.063 51.997 52.037 0.039 0.000 0.790 288 A CB 1.475 20.477 19.000 0.004 0.000 1.273 288 A HN 2.179 nan 8.150 nan 0.000 0.452 289 G N -1.114 107.756 108.800 0.118 0.000 2.733 289 G HA2 0.822 4.783 3.960 0.001 0.000 0.288 289 G HA3 0.822 4.783 3.960 0.001 0.000 0.288 289 G C -0.931 174.110 174.900 0.236 0.000 1.373 289 G CA -0.081 45.115 45.100 0.160 0.000 0.895 289 G HN 1.800 nan 8.290 nan 0.000 0.479 290 A N -1.020 121.974 122.820 0.291 0.000 2.488 290 A HA 0.911 5.231 4.320 0.001 0.000 0.298 290 A C -0.460 177.337 177.584 0.354 0.000 1.044 290 A CA 0.017 52.267 52.037 0.355 0.000 0.693 290 A CB 1.568 20.799 19.000 0.384 0.000 1.272 290 A HN 2.145 nan 8.150 nan 0.000 0.402 291 A N 1.267 124.222 122.820 0.225 0.000 2.355 291 A HA 0.785 5.106 4.320 0.001 0.000 0.317 291 A C -1.312 176.389 177.584 0.195 0.000 1.094 291 A CA -0.398 51.634 52.037 -0.009 0.000 0.764 291 A CB 0.789 19.534 19.000 -0.424 0.000 1.230 291 A HN 1.419 nan 8.150 nan 0.000 0.448 292 F N 2.513 122.512 119.950 0.083 0.000 2.444 292 F HA 0.673 5.200 4.527 0.001 0.000 0.342 292 F C -1.185 174.704 175.800 0.148 0.000 1.121 292 F CA -0.513 57.596 58.000 0.182 0.000 0.997 292 F CB 1.264 40.446 39.000 0.305 0.000 1.130 292 F HN 0.590 nan 8.300 nan 0.000 0.454 293 Y N 3.612 123.756 120.300 -0.259 0.000 2.470 293 Y HA 0.451 5.002 4.550 0.001 0.000 0.341 293 Y C -1.035 174.645 175.900 -0.367 0.000 1.021 293 Y CA -1.014 56.923 58.100 -0.272 0.000 1.025 293 Y CB 1.970 40.154 38.460 -0.459 0.000 1.266 293 Y HN 0.518 nan 8.280 nan 0.000 0.448 294 T N 7.054 121.129 114.554 -0.798 0.000 2.743 294 T HA 0.372 4.722 4.350 0.001 0.000 0.292 294 T C -0.614 173.460 174.700 -1.043 0.000 0.972 294 T CA -0.240 61.482 62.100 -0.630 0.000 0.967 294 T CB -0.318 68.398 68.868 -0.253 0.000 0.926 294 T HN 0.366 nan 8.240 nan 0.000 0.459 295 F N 2.362 121.961 119.950 -0.585 0.000 2.529 295 F HA 0.129 4.656 4.527 0.001 0.000 0.365 295 F C 1.790 177.463 175.800 -0.213 0.000 1.102 295 F CA 0.271 58.045 58.000 -0.377 0.000 1.271 295 F CB 0.757 39.640 39.000 -0.194 0.000 1.120 295 F HN 0.602 nan 8.300 nan 0.000 0.579 296 Q N 0.930 120.771 119.800 0.069 0.000 2.211 296 Q HA 0.161 4.501 4.340 0.001 0.000 0.242 296 Q C -0.348 175.677 176.000 0.041 0.000 0.825 296 Q CA 0.071 55.889 55.803 0.024 0.000 0.951 296 Q CB 1.077 29.799 28.738 -0.027 0.000 1.130 296 Q HN 0.560 nan 8.270 nan 0.000 0.496 297 Q N 0.960 120.873 119.800 0.189 0.000 2.372 297 Q HA 0.433 4.773 4.340 0.001 0.000 0.273 297 Q C -2.583 173.631 176.000 0.357 0.000 1.078 297 Q CA -1.880 53.994 55.803 0.118 0.000 0.806 297 Q CB 2.570 31.284 28.738 -0.041 0.000 1.332 297 Q HN -0.005 nan 8.270 nan 0.000 0.435 298 P HA 0.554 nan 4.420 nan 0.000 0.279 298 P C 0.026 177.561 177.300 0.392 0.000 1.276 298 P CA 0.238 63.543 63.100 0.341 0.000 0.801 298 P CB 1.078 32.944 31.700 0.277 0.000 1.127 299 G N -0.713 108.266 108.800 0.299 0.000 2.373 299 G HA2 -0.055 3.906 3.960 0.001 0.000 0.634 299 G HA3 -0.055 3.906 3.960 0.001 0.000 0.634 299 G C -1.159 173.883 174.900 0.237 0.000 1.267 299 G CA -0.733 44.493 45.100 0.210 0.000 1.008 299 G HN 0.492 nan 8.290 nan 0.000 0.497 300 I N 0.769 121.411 120.570 0.119 0.000 2.395 300 I HA 0.474 4.644 4.170 0.001 0.000 0.289 300 I C -0.349 175.840 176.117 0.120 0.000 1.023 300 I CA -0.453 60.930 61.300 0.138 0.000 1.350 300 I CB 0.811 38.808 38.000 -0.004 0.000 1.409 300 I HN 0.398 nan 8.210 nan 0.000 0.507 301 Y N 4.153 124.574 120.300 0.201 0.000 2.468 301 Y HA 0.685 5.236 4.550 0.001 0.000 0.342 301 Y C 0.313 176.402 175.900 0.315 0.000 1.021 301 Y CA -0.969 57.295 58.100 0.273 0.000 1.079 301 Y CB 1.836 40.519 38.460 0.371 0.000 1.226 301 Y HN 0.549 nan 8.280 nan 0.000 0.460 302 A N 2.317 125.414 122.820 0.463 0.000 2.317 302 A HA 0.595 4.915 4.320 0.001 0.000 0.327 302 A C -2.052 175.864 177.584 0.553 0.000 1.178 302 A CA -0.579 51.773 52.037 0.524 0.000 0.817 302 A CB 0.384 19.661 19.000 0.461 0.000 1.189 302 A HN 0.698 nan 8.150 nan 0.000 0.489 303 Y N 2.839 123.384 120.300 0.409 0.000 2.328 303 Y HA 0.531 5.082 4.550 0.001 0.000 0.333 303 Y C -0.373 175.708 175.900 0.302 0.000 0.958 303 Y CA -0.678 57.618 58.100 0.327 0.000 1.167 303 Y CB 1.596 40.277 38.460 0.368 0.000 1.151 303 Y HN 0.859 nan 8.280 nan 0.000 0.470 304 V N 3.189 122.991 119.914 -0.187 0.000 3.040 304 V HA 0.559 4.680 4.120 0.001 0.000 0.312 304 V C -0.920 175.056 176.094 -0.197 0.000 1.115 304 V CA -1.203 61.024 62.300 -0.122 0.000 0.998 304 V CB 1.962 33.624 31.823 -0.267 0.000 1.042 304 V HN 0.829 nan 8.190 nan 0.000 0.433 305 N N 1.665 120.318 118.700 -0.077 0.000 2.420 305 N HA 0.103 4.843 4.740 0.001 0.000 0.262 305 N C 0.355 175.761 175.510 -0.173 0.000 1.144 305 N CA 0.154 53.126 53.050 -0.130 0.000 0.952 305 N CB 0.272 38.699 38.487 -0.100 0.000 1.081 305 N HN 0.961 nan 8.380 nan 0.000 0.480 306 H N 3.173 122.124 119.070 -0.198 0.000 2.607 306 H HA 0.046 4.603 4.556 0.001 0.000 0.288 306 H C -0.301 174.961 175.328 -0.110 0.000 1.058 306 H CA 0.001 55.948 56.048 -0.168 0.000 1.178 306 H CB -0.110 29.532 29.762 -0.200 0.000 1.340 306 H HN 0.528 nan 8.280 nan 0.000 0.591 307 N N 1.484 120.175 118.700 -0.015 0.000 2.402 307 N HA -0.022 4.718 4.740 0.001 0.000 0.252 307 N C 1.070 176.516 175.510 -0.107 0.000 1.118 307 N CA -0.139 52.896 53.050 -0.024 0.000 0.945 307 N CB 0.456 38.931 38.487 -0.021 0.000 1.147 307 N HN 0.355 nan 8.380 nan 0.000 0.495 308 L N 3.895 125.061 121.223 -0.095 0.000 2.362 308 L HA -0.066 4.275 4.340 0.001 0.000 0.219 308 L C 1.915 178.783 176.870 -0.003 0.000 1.134 308 L CA 0.633 55.425 54.840 -0.080 0.000 0.807 308 L CB -0.086 41.968 42.059 -0.008 0.000 0.927 308 L HN 0.582 nan 8.230 nan 0.000 0.447 309 I N -0.246 120.310 120.570 -0.023 0.000 2.202 309 I HA -0.244 3.926 4.170 0.001 0.000 0.242 309 I C 2.381 178.450 176.117 -0.079 0.000 1.091 309 I CA 1.306 62.591 61.300 -0.024 0.000 1.368 309 I CB -0.296 37.690 38.000 -0.022 0.000 1.058 309 I HN 0.247 nan 8.210 nan 0.000 0.410 310 E N 1.130 121.261 120.200 -0.116 0.000 2.110 310 E HA -0.214 4.136 4.350 0.001 0.000 0.193 310 E C 2.347 178.784 176.600 -0.272 0.000 0.988 310 E CA 1.328 57.626 56.400 -0.170 0.000 0.804 310 E CB -0.196 29.413 29.700 -0.151 0.000 0.745 310 E HN 0.535 nan 8.360 nan 0.000 0.458 311 A N 0.495 123.100 122.820 -0.359 0.000 1.855 311 A HA -0.097 4.223 4.320 0.001 0.000 0.215 311 A C 1.688 178.871 177.584 -0.667 0.000 1.191 311 A CA 1.162 52.807 52.037 -0.653 0.000 0.613 311 A CB -0.417 18.009 19.000 -0.957 0.000 0.829 311 A HN 0.223 nan 8.150 nan 0.000 0.442 312 F N -1.555 118.320 119.950 -0.126 0.000 2.706 312 F HA 0.219 4.746 4.527 0.001 0.000 0.308 312 F C 2.164 177.915 175.800 -0.083 0.000 1.095 312 F CA 0.042 57.986 58.000 -0.093 0.000 1.244 312 F CB 0.646 39.598 39.000 -0.080 0.000 1.063 312 F HN 0.109 nan 8.300 nan 0.000 0.582 313 E N 0.038 120.258 120.200 0.033 0.000 2.290 313 E HA 0.213 4.563 4.350 0.001 0.000 0.199 313 E C 1.957 178.512 176.600 -0.075 0.000 0.912 313 E CA 0.586 56.980 56.400 -0.011 0.000 0.924 313 E CB 0.357 30.047 29.700 -0.017 0.000 0.901 313 E HN 0.367 nan 8.360 nan 0.000 0.487 314 L N -0.843 120.306 121.223 -0.122 0.000 2.590 314 L HA 0.299 4.639 4.340 0.001 0.000 0.227 314 L C 1.278 178.046 176.870 -0.170 0.000 1.099 314 L CA 0.644 55.385 54.840 -0.165 0.000 0.872 314 L CB 0.511 42.470 42.059 -0.167 0.000 1.088 314 L HN 0.244 nan 8.230 nan 0.000 0.479 315 G N 0.108 108.783 108.800 -0.208 0.000 2.205 315 G HA2 -0.172 3.789 3.960 0.001 0.000 0.180 315 G HA3 -0.172 3.789 3.960 0.001 0.000 0.180 315 G C 0.423 175.056 174.900 -0.445 0.000 1.004 315 G CA -0.146 44.812 45.100 -0.237 0.000 0.670 315 G HN 0.292 nan 8.290 nan 0.000 0.496 316 A N 0.233 122.702 122.820 -0.585 0.000 3.118 316 A HA 0.834 5.154 4.320 0.001 0.000 0.256 316 A C 0.715 177.750 177.584 -0.915 0.000 1.667 316 A CA 1.141 52.555 52.037 -1.038 0.000 1.338 316 A CB -0.647 17.893 19.000 -0.767 0.000 1.127 316 A HN 2.016 nan 8.150 nan 0.000 0.634 317 A N 0.440 122.876 122.820 -0.641 0.000 2.408 317 A HA 0.811 5.131 4.320 0.001 0.000 0.295 317 A C -0.166 177.467 177.584 0.081 0.000 1.040 317 A CA 0.179 52.108 52.037 -0.179 0.000 0.707 317 A CB 1.069 19.894 19.000 -0.290 0.000 1.235 317 A HN 1.618 nan 8.150 nan 0.000 0.418 318 A N 1.738 124.770 122.820 0.353 0.000 2.386 318 A HA 0.888 5.208 4.320 0.001 0.000 0.308 318 A C -0.632 177.097 177.584 0.241 0.000 1.128 318 A CA -0.560 51.589 52.037 0.186 0.000 0.789 318 A CB 0.895 20.018 19.000 0.206 0.000 1.325 318 A HN 0.961 nan 8.150 nan 0.000 0.437 319 H N -1.073 118.035 119.070 0.064 0.000 2.622 319 H HA 0.570 5.127 4.556 0.001 0.000 0.363 319 H C -1.658 173.628 175.328 -0.070 0.000 1.151 319 H CA -0.435 55.679 56.048 0.109 0.000 1.184 319 H CB 1.901 31.719 29.762 0.094 0.000 1.643 319 H HN 0.520 nan 8.280 nan 0.000 0.531 320 F N 1.375 121.460 119.950 0.226 0.000 2.469 320 F HA 0.348 4.876 4.527 0.001 0.000 0.332 320 F C 0.019 175.883 175.800 0.106 0.000 1.103 320 F CA -0.780 57.260 58.000 0.066 0.000 0.979 320 F CB 1.546 40.547 39.000 0.001 0.000 1.137 320 F HN 0.224 nan 8.300 nan 0.000 0.463 321 K N 3.203 123.706 120.400 0.172 0.000 2.293 321 K HA 0.607 4.928 4.320 0.001 0.000 0.267 321 K C -1.364 175.284 176.600 0.081 0.000 1.010 321 K CA -0.617 55.753 56.287 0.138 0.000 0.875 321 K CB 1.960 34.512 32.500 0.086 0.000 1.106 321 K HN 0.307 nan 8.250 nan 0.000 0.450 322 V N 2.746 122.721 119.914 0.103 0.000 2.448 322 V HA 0.267 4.387 4.120 0.001 0.000 0.295 322 V C 0.321 176.461 176.094 0.077 0.000 1.025 322 V CA -0.872 61.427 62.300 -0.001 0.000 0.859 322 V CB 1.578 33.343 31.823 -0.098 0.000 0.988 322 V HN 0.894 nan 8.190 nan 0.000 0.431 323 T N 1.309 115.889 114.554 0.044 0.000 2.902 323 T HA 0.911 5.262 4.350 0.001 0.000 0.280 323 T C 0.293 175.042 174.700 0.082 0.000 0.992 323 T CA 0.167 62.309 62.100 0.070 0.000 1.015 323 T CB 1.760 70.660 68.868 0.053 0.000 1.044 323 T HN 1.792 nan 8.240 nan 0.000 0.520 324 G N 0.068 108.924 108.800 0.094 0.000 2.331 324 G HA2 0.139 4.099 3.960 0.001 0.000 0.402 324 G HA3 0.139 4.099 3.960 0.001 0.000 0.402 324 G C -1.315 173.660 174.900 0.126 0.000 1.275 324 G CA -0.704 44.453 45.100 0.096 0.000 1.003 324 G HN 0.995 nan 8.290 nan 0.000 0.500 325 E N 0.041 120.310 120.200 0.115 0.000 2.227 325 E HA 0.308 4.659 4.350 0.001 0.000 0.282 325 E C -0.119 176.588 176.600 0.178 0.000 1.015 325 E CA -0.865 55.618 56.400 0.139 0.000 0.823 325 E CB 0.727 30.484 29.700 0.094 0.000 1.081 325 E HN 0.554 nan 8.360 nan 0.000 0.396 326 W N 5.297 126.630 121.300 0.055 0.000 2.210 326 W HA 0.065 4.725 4.660 0.001 0.000 0.330 326 W C -0.508 176.044 176.519 0.054 0.000 1.334 326 W CA -0.169 57.212 57.345 0.059 0.000 1.227 326 W CB 0.786 30.274 29.460 0.046 0.000 1.178 326 W HN 0.497 nan 8.180 nan 0.000 0.560 327 N N 4.576 122.859 118.700 -0.694 0.000 2.546 327 N HA 0.023 4.764 4.740 0.001 0.000 0.238 327 N C 0.335 175.571 175.510 -0.457 0.000 0.984 327 N CA -0.013 52.777 53.050 -0.433 0.000 0.935 327 N CB 0.563 38.843 38.487 -0.345 0.000 1.122 327 N HN 0.391 nan 8.380 nan 0.000 0.510 328 D N 1.523 121.901 120.400 -0.037 0.000 2.277 328 D HA -0.132 4.508 4.640 0.001 0.000 0.208 328 D C 0.802 177.142 176.300 0.067 0.000 0.962 328 D CA 0.594 54.688 54.000 0.156 0.000 0.865 328 D CB 0.466 41.407 40.800 0.236 0.000 0.939 328 D HN 0.618 nan 8.370 nan 0.000 0.510 329 D N 0.944 121.345 120.400 0.003 0.000 2.097 329 D HA -0.105 4.535 4.640 0.001 0.000 0.195 329 D C 2.301 178.592 176.300 -0.014 0.000 0.989 329 D CA 0.722 54.722 54.000 -0.000 0.000 0.827 329 D CB -0.151 40.641 40.800 -0.013 0.000 0.966 329 D HN 0.150 nan 8.370 nan 0.000 0.456 330 L N -1.153 120.027 121.223 -0.070 0.000 2.056 330 L HA 0.029 4.370 4.340 0.001 0.000 0.207 330 L C 1.277 178.133 176.870 -0.024 0.000 1.078 330 L CA 0.570 55.368 54.840 -0.070 0.000 0.749 330 L CB -0.092 41.883 42.059 -0.139 0.000 0.901 330 L HN 0.181 nan 8.230 nan 0.000 0.433 331 M N -1.311 118.284 119.600 -0.009 0.000 2.333 331 M HA 0.294 4.775 4.480 0.001 0.000 0.286 331 M C -1.452 175.069 176.300 0.367 0.000 1.113 331 M CA -0.102 55.295 55.300 0.162 0.000 0.959 331 M CB 2.308 35.036 32.600 0.214 0.000 1.776 331 M HN -0.250 nan 8.290 nan 0.000 0.492 332 T N 1.451 116.175 114.554 0.284 0.000 2.923 332 T HA 0.404 4.754 4.350 0.001 0.000 0.311 332 T C -1.437 173.352 174.700 0.147 0.000 1.183 332 T CA -0.360 61.903 62.100 0.271 0.000 1.020 332 T CB 1.915 70.908 68.868 0.209 0.000 1.165 332 T HN 0.650 nan 8.240 nan 0.000 0.482 333 S N 3.201 118.952 115.700 0.084 0.000 2.485 333 S HA 0.274 4.745 4.470 0.001 0.000 0.312 333 S C 1.448 176.065 174.600 0.028 0.000 1.102 333 S CA -0.650 57.569 58.200 0.032 0.000 1.066 333 S CB -0.258 62.929 63.200 -0.021 0.000 1.102 333 S HN 0.542 nan 8.310 nan 0.000 0.519 334 V N 5.008 124.943 119.914 0.036 0.000 2.358 334 V HA 0.035 4.155 4.120 0.001 0.000 0.246 334 V C 0.739 176.842 176.094 0.016 0.000 1.047 334 V CA 1.192 63.510 62.300 0.029 0.000 1.035 334 V CB -0.400 31.442 31.823 0.031 0.000 0.658 334 V HN 0.730 nan 8.190 nan 0.000 0.452 335 L N 0.217 121.447 121.223 0.010 0.000 2.406 335 L HA 0.758 5.098 4.340 0.001 0.000 0.270 335 L C -0.002 176.865 176.870 -0.005 0.000 0.982 335 L CA -0.492 54.349 54.840 0.002 0.000 0.843 335 L CB 0.977 43.038 42.059 0.003 0.000 1.225 335 L HN 0.049 nan 8.230 nan 0.000 0.412 336 A N 5.826 128.638 122.820 -0.014 0.000 2.483 336 A HA 0.538 4.858 4.320 0.001 0.000 0.238 336 A C -2.175 175.397 177.584 -0.019 0.000 1.070 336 A CA -0.854 51.169 52.037 -0.023 0.000 0.770 336 A CB -0.784 18.197 19.000 -0.033 0.000 1.008 336 A HN 0.668 nan 8.150 nan 0.000 0.497 337 P HA 0.058 nan 4.420 nan 0.000 0.257 337 P C -0.368 176.922 177.300 -0.018 0.000 1.162 337 P CA 1.070 64.158 63.100 -0.019 0.000 0.762 337 P CB 0.144 31.830 31.700 -0.024 0.000 0.753 338 S N 1.391 117.083 115.700 -0.013 0.000 2.565 338 S HA 0.690 5.160 4.470 0.001 0.000 0.269 338 S C 0.152 174.746 174.600 -0.010 0.000 1.153 338 S CA -0.724 57.469 58.200 -0.012 0.000 0.835 338 S CB 1.113 64.307 63.200 -0.011 0.000 1.122 338 S HN 0.485 nan 8.310 nan 0.000 0.462 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925