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 1nia_1_A DATA FIRST_RESID 8 DATA SEQUENCE DISTLPRVKV DLVKPPFVHA HDQVAKTGPR VVEFTMTIEE KKLVIDREGT DATA SEQUENCE EIHAMTFNGS VPGPLMVVHE NDYVELRLIN PDTNTLLHNI DFHAATGALG DATA SEQUENCE GGALTQVNPG EETTLRFKAT KPGVFVYHCA PEGMVPWHVT SGMNGAIMVL DATA SEQUENCE PRDGLKDEKG QPLTYDKIYY VGEQDFYVPK DEAGNYKKYE TPGEAYEDAV DATA SEQUENCE KAMRTLTPTH IVFNGAVGAL TGDHALTAAV GERVLVVHSQ ANRDTRPHLI DATA SEQUENCE GGHGDYVWAT GKFRNPPDLD QETWLIPGGT AGAAFYTFRQ PGVYAYVNHN DATA SEQUENCE LIEAFELGAA GHFKVTGEWN DDLMTSVVKP ASM 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.248 176.300 -0.086 0.000 2.045 8 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 8 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 9 I N 0.673 121.159 120.570 -0.141 0.000 2.761 9 I HA -0.005 4.162 4.170 -0.005 0.000 0.261 9 I C 0.892 176.903 176.117 -0.175 0.000 1.198 9 I CA 1.036 62.194 61.300 -0.236 0.000 1.482 9 I CB 0.146 37.918 38.000 -0.379 0.000 1.100 9 I HN -0.035 nan 8.210 nan 0.000 0.445 10 S N 0.036 115.664 115.700 -0.121 0.000 2.507 10 S HA -0.115 4.352 4.470 -0.005 0.000 0.235 10 S C 1.662 176.217 174.600 -0.075 0.000 0.988 10 S CA 1.499 59.643 58.200 -0.093 0.000 0.944 10 S CB -0.563 62.595 63.200 -0.070 0.000 0.762 10 S HN 0.686 nan 8.310 nan 0.000 0.526 11 T N -0.422 114.089 114.554 -0.071 0.000 3.086 11 T HA 0.374 4.721 4.350 -0.005 0.000 0.250 11 T C 0.323 174.992 174.700 -0.051 0.000 1.074 11 T CA -0.196 61.872 62.100 -0.053 0.000 0.988 11 T CB -0.308 68.536 68.868 -0.041 0.000 0.988 11 T HN 0.160 nan 8.240 nan 0.000 0.530 12 L N 2.885 124.066 121.223 -0.070 0.000 2.325 12 L HA 0.481 4.818 4.340 -0.005 0.000 0.279 12 L C -2.055 174.780 176.870 -0.058 0.000 1.054 12 L CA -2.574 52.231 54.840 -0.059 0.000 0.804 12 L CB 1.011 43.023 42.059 -0.078 0.000 1.200 12 L HN 0.010 nan 8.230 nan 0.000 0.436 13 P HA 0.219 nan 4.420 nan 0.000 0.275 13 P C -1.150 176.116 177.300 -0.056 0.000 1.228 13 P CA -0.350 62.723 63.100 -0.046 0.000 0.786 13 P CB 0.820 32.499 31.700 -0.036 0.000 0.927 14 R N 0.860 121.321 120.500 -0.064 0.000 2.562 14 R HA 0.669 5.006 4.340 -0.005 0.000 0.298 14 R C -0.942 175.307 176.300 -0.085 0.000 0.961 14 R CA -1.066 54.986 56.100 -0.081 0.000 0.881 14 R CB 2.290 32.539 30.300 -0.084 0.000 1.159 14 R HN 0.290 nan 8.270 nan 0.000 0.450 15 V N 2.778 122.625 119.914 -0.112 0.000 2.709 15 V HA 0.420 4.537 4.120 -0.005 0.000 0.308 15 V C -1.344 174.636 176.094 -0.190 0.000 1.062 15 V CA -0.841 61.385 62.300 -0.124 0.000 0.901 15 V CB 2.109 33.870 31.823 -0.104 0.000 1.003 15 V HN 0.589 nan 8.190 nan 0.000 0.425 16 K N 4.995 125.294 120.400 -0.168 0.000 2.213 16 K HA 0.694 5.011 4.320 -0.005 0.000 0.270 16 K C -1.373 175.091 176.600 -0.226 0.000 1.002 16 K CA -0.259 55.908 56.287 -0.200 0.000 0.868 16 K CB 1.515 33.941 32.500 -0.123 0.000 1.093 16 K HN 0.499 nan 8.250 nan 0.000 0.454 17 V N 4.083 123.783 119.914 -0.356 0.000 2.581 17 V HA 0.359 4.475 4.120 -0.005 0.000 0.303 17 V C -0.614 175.376 176.094 -0.173 0.000 1.041 17 V CA -0.865 61.234 62.300 -0.334 0.000 0.907 17 V CB 1.922 33.364 31.823 -0.635 0.000 0.994 17 V HN 0.802 nan 8.190 nan 0.000 0.442 18 D N 4.353 124.702 120.400 -0.084 0.000 2.329 18 D HA 0.405 5.042 4.640 -0.005 0.000 0.232 18 D C -0.324 176.014 176.300 0.063 0.000 1.088 18 D CA -0.214 53.794 54.000 0.012 0.000 0.835 18 D CB 2.166 42.982 40.800 0.027 0.000 1.078 18 D HN 0.311 nan 8.370 nan 0.000 0.495 19 L N 1.856 123.156 121.223 0.128 0.000 2.426 19 L HA 0.192 4.529 4.340 -0.005 0.000 0.271 19 L C 0.283 177.277 176.870 0.207 0.000 1.169 19 L CA -0.385 54.575 54.840 0.199 0.000 0.836 19 L CB 0.915 43.092 42.059 0.197 0.000 1.112 19 L HN 0.008 nan 8.230 nan 0.000 0.465 20 V N 2.670 122.745 119.914 0.269 0.000 2.630 20 V HA 0.247 4.364 4.120 -0.005 0.000 0.305 20 V C 0.189 176.439 176.094 0.259 0.000 1.046 20 V CA -0.896 61.556 62.300 0.252 0.000 0.934 20 V CB 1.829 33.825 31.823 0.288 0.000 1.003 20 V HN 0.646 nan 8.190 nan 0.000 0.451 21 K N 4.660 125.206 120.400 0.243 0.000 2.350 21 K HA 0.271 4.588 4.320 -0.005 0.000 0.279 21 K C -2.456 174.300 176.600 0.260 0.000 1.027 21 K CA -1.175 55.248 56.287 0.225 0.000 0.969 21 K CB 0.876 33.488 32.500 0.187 0.000 0.954 21 K HN 0.354 nan 8.250 nan 0.000 0.474 22 P HA 0.008 nan 4.420 nan 0.000 0.271 22 P C -2.256 175.000 177.300 -0.074 0.000 1.233 22 P CA -1.057 62.089 63.100 0.077 0.000 0.789 22 P CB 0.291 31.991 31.700 -0.001 0.000 0.951 23 P HA 0.043 nan 4.420 nan 0.000 0.249 23 P C -0.383 176.775 177.300 -0.237 0.000 1.241 23 P CA 0.502 63.396 63.100 -0.344 0.000 0.781 23 P CB -0.044 31.342 31.700 -0.523 0.000 1.088 24 F N -0.044 120.028 119.950 0.203 0.000 2.380 24 F HA 0.301 4.825 4.527 -0.004 0.000 0.325 24 F C 1.066 176.969 175.800 0.173 0.000 1.136 24 F CA -0.764 57.349 58.000 0.190 0.000 1.171 24 F CB 0.446 39.542 39.000 0.160 0.000 1.230 24 F HN -0.359 nan 8.300 nan 0.000 0.554 25 V N 0.625 120.737 119.914 0.330 0.000 2.823 25 V HA 0.254 4.371 4.120 -0.005 0.000 0.312 25 V C -0.111 176.108 176.094 0.209 0.000 1.072 25 V CA -1.121 61.300 62.300 0.202 0.000 0.937 25 V CB 1.682 33.567 31.823 0.103 0.000 1.013 25 V HN 0.827 nan 8.190 nan 0.000 0.430 26 H N 2.418 121.641 119.070 0.254 0.000 2.757 26 H HA 0.570 5.123 4.556 -0.005 0.000 0.370 26 H C 0.192 175.695 175.328 0.293 0.000 1.172 26 H CA 0.007 56.195 56.048 0.235 0.000 1.426 26 H CB 0.970 30.864 29.762 0.221 0.000 1.438 26 H HN 0.801 nan 8.280 nan 0.000 0.612 27 A N 2.317 125.313 122.820 0.294 0.000 2.483 27 A HA 0.296 4.613 4.320 -0.005 0.000 0.238 27 A C -0.341 177.397 177.584 0.256 0.000 1.070 27 A CA 0.602 52.731 52.037 0.152 0.000 0.770 27 A CB -0.677 18.383 19.000 0.100 0.000 1.008 27 A HN 1.067 nan 8.150 nan 0.000 0.497 28 H N -1.295 117.833 119.070 0.096 0.000 3.005 28 H HA 0.516 5.069 4.556 -0.005 0.000 0.311 28 H C -1.855 173.531 175.328 0.096 0.000 1.366 28 H CA -0.971 55.148 56.048 0.119 0.000 1.210 28 H CB 0.591 30.397 29.762 0.074 0.000 1.894 28 H HN 0.428 nan 8.280 nan 0.000 0.520 29 D N 1.449 121.987 120.400 0.229 0.000 2.177 29 D HA 0.098 4.735 4.640 -0.005 0.000 0.247 29 D C 0.417 176.897 176.300 0.302 0.000 1.063 29 D CA -0.381 53.703 54.000 0.140 0.000 0.867 29 D CB 2.313 43.165 40.800 0.087 0.000 1.168 29 D HN 0.677 nan 8.370 nan 0.000 0.445 30 Q N 0.240 120.105 119.800 0.109 0.000 2.096 30 Q HA 0.025 4.362 4.340 -0.005 0.000 0.197 30 Q C 0.388 176.497 176.000 0.181 0.000 0.964 30 Q CA 0.723 56.592 55.803 0.110 0.000 0.838 30 Q CB 0.406 29.038 28.738 -0.176 0.000 0.906 30 Q HN 0.241 nan 8.270 nan 0.000 0.444 31 V N 1.669 121.615 119.914 0.054 0.000 2.350 31 V HA 0.350 4.467 4.120 -0.005 0.000 0.276 31 V C -0.247 175.788 176.094 -0.099 0.000 1.028 31 V CA -0.737 61.559 62.300 -0.007 0.000 0.860 31 V CB 0.946 32.742 31.823 -0.045 0.000 0.990 31 V HN 0.213 nan 8.190 nan 0.000 0.453 32 A N 4.832 127.478 122.820 -0.290 0.000 2.524 32 A HA 0.244 4.561 4.320 -0.005 0.000 0.250 32 A C 1.033 178.483 177.584 -0.224 0.000 1.078 32 A CA 0.077 51.813 52.037 -0.502 0.000 0.761 32 A CB 0.030 18.610 19.000 -0.699 0.000 1.012 32 A HN 0.944 nan 8.150 nan 0.000 0.500 33 K N 0.591 120.893 120.400 -0.165 0.000 2.356 33 K HA 0.059 4.375 4.320 -0.005 0.000 0.195 33 K C 0.739 177.290 176.600 -0.081 0.000 1.037 33 K CA 1.138 57.367 56.287 -0.095 0.000 1.014 33 K CB 0.321 32.782 32.500 -0.064 0.000 0.815 33 K HN 0.891 nan 8.250 nan 0.000 0.507 34 T N -2.760 111.738 114.554 -0.094 0.000 2.940 34 T HA 0.606 4.953 4.350 -0.005 0.000 0.288 34 T C 0.656 175.315 174.700 -0.068 0.000 1.045 34 T CA -0.937 61.125 62.100 -0.065 0.000 1.018 34 T CB 1.788 70.628 68.868 -0.047 0.000 1.151 34 T HN 0.056 nan 8.240 nan 0.000 0.529 35 G N 0.272 109.047 108.800 -0.041 0.000 2.553 35 G HA2 0.558 4.515 3.960 -0.005 0.000 0.278 35 G HA3 0.558 4.515 3.960 -0.005 0.000 0.278 35 G C -2.564 172.329 174.900 -0.011 0.000 1.349 35 G CA -1.533 43.551 45.100 -0.027 0.000 1.037 35 G HN 0.664 nan 8.290 nan 0.000 0.508 36 P HA 0.170 nan 4.420 nan 0.000 0.266 36 P C -0.239 177.097 177.300 0.060 0.000 1.193 36 P CA 0.521 63.652 63.100 0.052 0.000 0.770 36 P CB 0.510 32.264 31.700 0.089 0.000 0.836 37 R N 0.794 121.339 120.500 0.075 0.000 2.869 37 R HA 0.629 4.966 4.340 -0.005 0.000 0.263 37 R C -1.316 175.026 176.300 0.070 0.000 1.066 37 R CA -1.194 54.932 56.100 0.043 0.000 0.960 37 R CB 1.352 31.655 30.300 0.006 0.000 1.221 37 R HN 0.090 nan 8.270 nan 0.000 0.474 38 V N 2.245 122.157 119.914 -0.003 0.000 2.333 38 V HA 0.241 4.358 4.120 -0.005 0.000 0.274 38 V C -0.347 175.692 176.094 -0.091 0.000 1.028 38 V CA -0.640 61.643 62.300 -0.028 0.000 0.851 38 V CB 1.404 33.170 31.823 -0.095 0.000 1.000 38 V HN 0.396 nan 8.190 nan 0.000 0.456 39 V N 5.364 125.206 119.914 -0.119 0.000 2.364 39 V HA 0.341 4.458 4.120 -0.005 0.000 0.272 39 V C 0.242 176.112 176.094 -0.374 0.000 1.036 39 V CA -0.651 61.486 62.300 -0.272 0.000 0.880 39 V CB 1.054 32.720 31.823 -0.261 0.000 0.991 39 V HN 0.893 nan 8.190 nan 0.000 0.460 40 E N 4.659 124.610 120.200 -0.416 0.000 2.227 40 E HA 0.623 4.970 4.350 -0.005 0.000 0.282 40 E C -1.329 174.986 176.600 -0.475 0.000 1.015 40 E CA -0.238 55.978 56.400 -0.305 0.000 0.823 40 E CB 1.456 31.047 29.700 -0.181 0.000 1.081 40 E HN 0.527 nan 8.360 nan 0.000 0.396 41 F N 0.391 120.291 119.950 -0.083 0.000 2.588 41 F HA 0.434 4.959 4.527 -0.003 0.000 0.314 41 F C 0.062 175.836 175.800 -0.043 0.000 1.069 41 F CA -0.725 57.232 58.000 -0.072 0.000 0.931 41 F CB 2.470 41.423 39.000 -0.078 0.000 1.260 41 F HN 0.163 nan 8.300 nan 0.000 0.465 42 T N 3.305 117.971 114.554 0.185 0.000 2.881 42 T HA 0.641 4.988 4.350 -0.005 0.000 0.290 42 T C -0.676 174.086 174.700 0.103 0.000 1.000 42 T CA -0.629 61.536 62.100 0.109 0.000 0.978 42 T CB 1.225 70.134 68.868 0.069 0.000 0.997 42 T HN 0.398 nan 8.240 nan 0.000 0.443 43 M N 2.380 122.030 119.600 0.084 0.000 2.327 43 M HA 0.392 4.869 4.480 -0.005 0.000 0.298 43 M C -0.709 175.657 176.300 0.111 0.000 1.065 43 M CA -0.679 54.676 55.300 0.092 0.000 0.916 43 M CB 2.566 35.197 32.600 0.051 0.000 1.630 43 M HN 0.461 nan 8.290 nan 0.000 0.442 44 T N 3.866 118.488 114.554 0.112 0.000 2.794 44 T HA 0.577 4.924 4.350 -0.005 0.000 0.280 44 T C 0.018 174.770 174.700 0.086 0.000 0.987 44 T CA -0.479 61.675 62.100 0.090 0.000 0.993 44 T CB 0.859 69.766 68.868 0.065 0.000 0.939 44 T HN 0.447 nan 8.240 nan 0.000 0.449 45 I N 3.262 123.860 120.570 0.047 0.000 2.529 45 I HA 0.238 4.405 4.170 -0.005 0.000 0.284 45 I C 0.537 176.601 176.117 -0.089 0.000 1.082 45 I CA 0.001 61.256 61.300 -0.074 0.000 1.406 45 I CB 0.625 38.511 38.000 -0.191 0.000 1.405 45 I HN 0.568 nan 8.210 nan 0.000 0.548 46 E N 5.838 125.959 120.200 -0.131 0.000 2.265 46 E HA 0.307 4.654 4.350 -0.005 0.000 0.262 46 E C -1.309 175.221 176.600 -0.116 0.000 0.889 46 E CA -0.636 55.714 56.400 -0.083 0.000 0.789 46 E CB 1.784 31.463 29.700 -0.035 0.000 1.221 46 E HN 0.501 nan 8.360 nan 0.000 0.414 47 E N 3.593 123.747 120.200 -0.076 0.000 2.200 47 E HA 0.292 4.639 4.350 -0.005 0.000 0.283 47 E C -0.516 176.078 176.600 -0.010 0.000 1.015 47 E CA -0.347 56.020 56.400 -0.054 0.000 0.819 47 E CB 1.002 30.701 29.700 -0.001 0.000 1.081 47 E HN 0.359 nan 8.360 nan 0.000 0.397 48 K N 1.431 121.821 120.400 -0.018 0.000 2.575 48 K HA 0.405 4.722 4.320 -0.005 0.000 0.279 48 K C -1.038 175.508 176.600 -0.090 0.000 0.969 48 K CA -1.096 55.177 56.287 -0.024 0.000 0.868 48 K CB 1.401 33.880 32.500 -0.035 0.000 1.457 48 K HN 0.056 nan 8.250 nan 0.000 0.426 49 K N 0.996 121.305 120.400 -0.151 0.000 2.270 49 K HA 0.340 4.657 4.320 -0.005 0.000 0.276 49 K C -0.993 175.495 176.600 -0.187 0.000 1.023 49 K CA -0.584 55.538 56.287 -0.275 0.000 0.955 49 K CB 0.580 32.907 32.500 -0.289 0.000 0.975 49 K HN 0.406 nan 8.250 nan 0.000 0.471 50 L N 2.660 123.753 121.223 -0.216 0.000 2.436 50 L HA 0.265 4.602 4.340 -0.005 0.000 0.268 50 L C -1.243 175.496 176.870 -0.219 0.000 0.974 50 L CA -0.688 54.041 54.840 -0.185 0.000 0.826 50 L CB 2.235 44.184 42.059 -0.183 0.000 1.291 50 L HN 0.278 nan 8.230 nan 0.000 0.406 51 V N 5.752 125.563 119.914 -0.171 0.000 2.385 51 V HA 0.209 4.325 4.120 -0.005 0.000 0.269 51 V C 1.191 177.171 176.094 -0.190 0.000 1.043 51 V CA -0.063 62.134 62.300 -0.173 0.000 0.906 51 V CB 1.096 32.851 31.823 -0.113 0.000 0.995 51 V HN 0.765 nan 8.190 nan 0.000 0.467 52 I N 0.778 121.184 120.570 -0.274 0.000 3.860 52 I HA 0.342 4.509 4.170 -0.005 0.000 0.319 52 I C 0.270 176.287 176.117 -0.167 0.000 1.279 52 I CA 0.116 61.250 61.300 -0.276 0.000 1.220 52 I CB 0.326 38.006 38.000 -0.534 0.000 1.027 52 I HN 0.658 nan 8.210 nan 0.000 0.428 53 D N -0.146 120.181 120.400 -0.122 0.000 2.664 53 D HA 0.259 4.896 4.640 -0.005 0.000 0.292 53 D C 0.449 176.740 176.300 -0.015 0.000 1.214 53 D CA -0.817 53.166 54.000 -0.028 0.000 0.932 53 D CB 0.948 41.786 40.800 0.064 0.000 1.420 53 D HN -0.263 nan 8.370 nan 0.000 0.471 54 R N -0.336 120.170 120.500 0.009 0.000 2.193 54 R HA 0.057 4.394 4.340 -0.005 0.000 0.229 54 R C 0.923 177.234 176.300 0.017 0.000 1.110 54 R CA 1.100 57.206 56.100 0.011 0.000 0.988 54 R CB -0.186 30.124 30.300 0.017 0.000 0.871 54 R HN 0.532 nan 8.270 nan 0.000 0.458 55 E N -0.434 119.787 120.200 0.035 0.000 2.403 55 E HA 0.124 4.471 4.350 -0.005 0.000 0.188 55 E C 0.467 177.086 176.600 0.033 0.000 1.056 55 E CA 0.321 56.749 56.400 0.047 0.000 0.892 55 E CB 0.456 30.211 29.700 0.090 0.000 1.049 55 E HN 0.449 nan 8.360 nan 0.000 0.465 56 G N 2.088 110.888 108.800 0.000 0.000 2.168 56 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.257 56 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.257 56 G C 0.440 175.314 174.900 -0.042 0.000 0.997 56 G CA 0.608 45.694 45.100 -0.024 0.000 0.708 56 G HN 0.270 nan 8.290 nan 0.000 0.520 57 T N 0.581 115.105 114.554 -0.051 0.000 2.871 57 T HA 0.376 4.723 4.350 -0.005 0.000 0.296 57 T C 0.270 174.849 174.700 -0.202 0.000 0.998 57 T CA 0.881 62.913 62.100 -0.114 0.000 1.162 57 T CB 1.430 70.150 68.868 -0.247 0.000 0.947 57 T HN 0.509 nan 8.240 nan 0.000 0.536 58 E N 2.641 122.739 120.200 -0.169 0.000 2.212 58 E HA 0.650 4.997 4.350 -0.005 0.000 0.268 58 E C -0.568 175.908 176.600 -0.207 0.000 0.902 58 E CA -0.888 55.393 56.400 -0.198 0.000 0.779 58 E CB 1.041 30.654 29.700 -0.144 0.000 1.172 58 E HN 0.696 nan 8.360 nan 0.000 0.409 59 I N -0.418 119.988 120.570 -0.274 0.000 3.074 59 I HA 0.472 4.639 4.170 -0.005 0.000 0.310 59 I C -1.140 174.823 176.117 -0.257 0.000 1.153 59 I CA -1.095 60.075 61.300 -0.216 0.000 0.993 59 I CB 2.075 39.869 38.000 -0.342 0.000 1.237 59 I HN 0.493 nan 8.210 nan 0.000 0.443 60 H N 2.883 121.930 119.070 -0.039 0.000 2.787 60 H HA 0.648 5.201 4.556 -0.005 0.000 0.275 60 H C 0.152 175.419 175.328 -0.102 0.000 1.183 60 H CA 0.020 56.042 56.048 -0.044 0.000 1.290 60 H CB 0.910 30.677 29.762 0.008 0.000 1.438 60 H HN 0.785 nan 8.280 nan 0.000 0.487 61 A N 3.787 126.564 122.820 -0.072 0.000 2.371 61 A HA 0.443 4.760 4.320 -0.005 0.000 0.257 61 A C -0.024 177.493 177.584 -0.113 0.000 1.089 61 A CA -0.442 51.549 52.037 -0.077 0.000 0.794 61 A CB 0.320 19.279 19.000 -0.069 0.000 1.029 61 A HN 0.710 nan 8.150 nan 0.000 0.488 62 M N 2.529 122.024 119.600 -0.175 0.000 2.078 62 M HA 0.353 4.829 4.480 -0.005 0.000 0.320 62 M C -0.095 176.025 176.300 -0.301 0.000 0.969 62 M CA -0.191 54.945 55.300 -0.274 0.000 0.929 62 M CB 1.970 34.347 32.600 -0.372 0.000 1.504 62 M HN 0.868 nan 8.290 nan 0.000 0.419 63 T N -0.605 113.769 114.554 -0.299 0.000 2.924 63 T HA 0.710 5.057 4.350 -0.005 0.000 0.291 63 T C -0.841 173.683 174.700 -0.293 0.000 1.045 63 T CA -0.673 61.279 62.100 -0.247 0.000 1.015 63 T CB 1.365 70.184 68.868 -0.082 0.000 1.103 63 T HN 0.253 nan 8.240 nan 0.000 0.496 64 F N 2.189 122.140 119.950 0.001 0.000 2.361 64 F HA 0.475 4.999 4.527 -0.005 0.000 0.364 64 F C 1.034 176.863 175.800 0.048 0.000 1.120 64 F CA -0.762 57.255 58.000 0.028 0.000 1.102 64 F CB 0.410 39.482 39.000 0.120 0.000 1.183 64 F HN 0.763 nan 8.300 nan 0.000 0.476 65 N N 2.102 120.926 118.700 0.208 0.000 2.800 65 N HA -0.192 4.545 4.740 -0.005 0.000 0.250 65 N C 1.045 176.616 175.510 0.101 0.000 1.078 65 N CA 1.335 54.472 53.050 0.145 0.000 0.804 65 N CB -1.182 37.404 38.487 0.164 0.000 1.135 65 N HN 1.066 nan 8.380 nan 0.000 0.565 66 G N -2.250 106.590 108.800 0.066 0.000 2.179 66 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.260 66 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.260 66 G C 0.025 174.948 174.900 0.039 0.000 0.977 66 G CA 1.162 46.285 45.100 0.037 0.000 0.641 66 G HN 1.521 nan 8.290 nan 0.000 0.533 67 S N -1.689 114.050 115.700 0.065 0.000 2.632 67 S HA 0.826 5.293 4.470 -0.005 0.000 0.289 67 S C -0.845 173.790 174.600 0.057 0.000 1.115 67 S CA -0.477 57.757 58.200 0.057 0.000 0.889 67 S CB 3.136 66.381 63.200 0.075 0.000 1.116 67 S HN 1.071 nan 8.310 nan 0.000 0.486 68 V N 3.072 123.005 119.914 0.032 0.000 2.409 68 V HA 0.520 4.637 4.120 -0.005 0.000 0.290 68 V C -2.205 173.873 176.094 -0.027 0.000 1.017 68 V CA -1.620 60.694 62.300 0.023 0.000 0.841 68 V CB 1.427 33.285 31.823 0.058 0.000 1.003 68 V HN 0.870 nan 8.190 nan 0.000 0.426 69 P HA 0.291 nan 4.420 nan 0.000 0.289 69 P C 0.333 177.704 177.300 0.118 0.000 1.299 69 P CA -0.029 63.072 63.100 0.002 0.000 0.766 69 P CB 0.905 32.565 31.700 -0.067 0.000 1.226 70 G N -0.280 108.647 108.800 0.210 0.000 2.599 70 G HA2 0.378 4.335 3.960 -0.005 0.000 0.264 70 G HA3 0.378 4.335 3.960 -0.005 0.000 0.264 70 G C -2.312 172.788 174.900 0.332 0.000 1.200 70 G CA -1.209 44.091 45.100 0.333 0.000 0.896 70 G HN 0.423 nan 8.290 nan 0.000 0.536 71 P HA 0.110 nan 4.420 nan 0.000 0.272 71 P C -0.447 176.993 177.300 0.233 0.000 1.223 71 P CA -0.476 62.796 63.100 0.287 0.000 0.784 71 P CB 1.224 33.065 31.700 0.235 0.000 0.923 72 L N 2.980 124.284 121.223 0.134 0.000 2.331 72 L HA 0.299 4.636 4.340 -0.005 0.000 0.278 72 L C 0.105 176.995 176.870 0.035 0.000 1.106 72 L CA 0.112 54.885 54.840 -0.112 0.000 0.824 72 L CB 0.020 41.887 42.059 -0.319 0.000 1.142 72 L HN 0.305 nan 8.230 nan 0.000 0.443 73 M N 4.906 124.495 119.600 -0.017 0.000 2.300 73 M HA 0.545 5.022 4.480 -0.005 0.000 0.348 73 M C -1.027 175.300 176.300 0.045 0.000 1.151 73 M CA -0.593 54.678 55.300 -0.048 0.000 1.046 73 M CB 1.913 34.180 32.600 -0.555 0.000 1.647 73 M HN 0.298 nan 8.290 nan 0.000 0.451 74 V N 3.818 123.884 119.914 0.253 0.000 2.531 74 V HA 0.801 4.918 4.120 -0.005 0.000 0.301 74 V C -0.462 175.729 176.094 0.161 0.000 1.034 74 V CA -0.712 61.587 62.300 -0.000 0.000 0.865 74 V CB 1.752 33.304 31.823 -0.450 0.000 0.995 74 V HN 0.773 nan 8.190 nan 0.000 0.424 75 V N 1.039 120.964 119.914 0.019 0.000 3.165 75 V HA 0.698 4.815 4.120 -0.005 0.000 0.309 75 V C -1.018 174.989 176.094 -0.146 0.000 1.267 75 V CA -0.810 61.513 62.300 0.039 0.000 1.067 75 V CB 2.495 34.370 31.823 0.086 0.000 1.082 75 V HN 0.810 nan 8.190 nan 0.000 0.451 76 H N -0.120 118.981 119.070 0.052 0.000 2.616 76 H HA 0.476 5.029 4.556 -0.005 0.000 0.353 76 H C -0.447 174.890 175.328 0.015 0.000 1.170 76 H CA -0.357 55.716 56.048 0.042 0.000 1.212 76 H CB 2.075 31.858 29.762 0.034 0.000 1.653 76 H HN 0.932 nan 8.280 nan 0.000 0.537 77 E N 0.924 121.211 120.200 0.145 0.000 2.558 77 E HA -0.160 4.187 4.350 -0.005 0.000 0.255 77 E C -0.275 176.339 176.600 0.023 0.000 0.968 77 E CA 0.567 57.009 56.400 0.070 0.000 0.939 77 E CB 0.007 29.755 29.700 0.081 0.000 0.921 77 E HN 0.734 nan 8.360 nan 0.000 0.477 78 N N 1.918 120.585 118.700 -0.056 0.000 2.948 78 N HA -0.173 4.564 4.740 -0.005 0.000 0.239 78 N C -1.097 174.302 175.510 -0.184 0.000 0.954 78 N CA 0.786 53.756 53.050 -0.134 0.000 0.941 78 N CB -0.482 37.965 38.487 -0.067 0.000 1.101 78 N HN 0.504 nan 8.380 nan 0.000 0.579 79 D N -0.466 119.862 120.400 -0.121 0.000 2.354 79 D HA 0.247 4.884 4.640 -0.005 0.000 0.247 79 D C -0.136 176.013 176.300 -0.250 0.000 1.138 79 D CA 0.328 54.289 54.000 -0.065 0.000 0.958 79 D CB 0.393 41.199 40.800 0.009 0.000 1.144 79 D HN 0.049 nan 8.370 nan 0.000 0.458 80 Y N -0.405 119.803 120.300 -0.153 0.000 2.341 80 Y HA 0.382 4.929 4.550 -0.005 0.000 0.337 80 Y C 0.136 175.839 175.900 -0.329 0.000 1.014 80 Y CA -0.799 57.152 58.100 -0.248 0.000 1.111 80 Y CB 1.417 39.770 38.460 -0.177 0.000 1.194 80 Y HN -0.074 nan 8.280 nan 0.000 0.462 81 V N 3.474 123.092 119.914 -0.494 0.000 2.370 81 V HA 0.283 4.400 4.120 -0.005 0.000 0.279 81 V C -0.378 175.488 176.094 -0.381 0.000 1.029 81 V CA -0.882 61.116 62.300 -0.503 0.000 0.870 81 V CB 1.363 32.592 31.823 -0.991 0.000 0.984 81 V HN 0.732 nan 8.190 nan 0.000 0.451 82 E N 4.107 124.224 120.200 -0.139 0.000 2.145 82 E HA 0.520 4.867 4.350 -0.005 0.000 0.262 82 E C -1.450 175.161 176.600 0.017 0.000 0.883 82 E CA -0.704 55.654 56.400 -0.070 0.000 0.748 82 E CB 1.639 31.301 29.700 -0.064 0.000 1.140 82 E HN 0.580 nan 8.360 nan 0.000 0.417 83 L N 4.444 125.691 121.223 0.040 0.000 2.307 83 L HA 0.473 4.810 4.340 -0.005 0.000 0.284 83 L C -0.841 176.077 176.870 0.079 0.000 1.023 83 L CA -0.430 54.468 54.840 0.096 0.000 0.810 83 L CB 1.345 43.474 42.059 0.118 0.000 1.231 83 L HN 0.462 nan 8.230 nan 0.000 0.423 84 R N 4.876 125.422 120.500 0.077 0.000 2.215 84 R HA 0.508 4.845 4.340 -0.005 0.000 0.336 84 R C -1.617 174.726 176.300 0.072 0.000 0.996 84 R CA -0.726 55.412 56.100 0.063 0.000 0.847 84 R CB 0.828 31.156 30.300 0.048 0.000 1.127 84 R HN 0.680 nan 8.270 nan 0.000 0.465 85 L N 6.844 128.114 121.223 0.077 0.000 2.272 85 L HA 0.489 4.826 4.340 -0.005 0.000 0.289 85 L C -1.017 175.906 176.870 0.089 0.000 1.032 85 L CA -0.272 54.623 54.840 0.091 0.000 0.810 85 L CB 1.279 43.402 42.059 0.106 0.000 1.205 85 L HN 0.599 nan 8.230 nan 0.000 0.422 86 I N 4.620 125.244 120.570 0.090 0.000 2.404 86 I HA 0.387 4.554 4.170 -0.005 0.000 0.293 86 I C -0.396 175.768 176.117 0.079 0.000 0.992 86 I CA -0.620 60.725 61.300 0.076 0.000 1.149 86 I CB 1.716 39.754 38.000 0.063 0.000 1.315 86 I HN 0.539 nan 8.210 nan 0.000 0.446 87 N N 7.973 126.719 118.700 0.078 0.000 2.696 87 N HA 0.369 5.106 4.740 -0.005 0.000 0.246 87 N C -2.707 172.843 175.510 0.067 0.000 1.057 87 N CA -2.081 51.019 53.050 0.084 0.000 0.867 87 N CB 1.435 39.996 38.487 0.124 0.000 1.141 87 N HN 0.208 nan 8.380 nan 0.000 0.517 88 P HA 0.105 nan 4.420 nan 0.000 0.269 88 P C 0.224 177.551 177.300 0.045 0.000 1.215 88 P CA -0.033 63.093 63.100 0.043 0.000 0.780 88 P CB 1.063 32.785 31.700 0.035 0.000 0.898 89 D N 0.597 121.019 120.400 0.038 0.000 2.389 89 D HA -0.129 4.508 4.640 -0.005 0.000 0.221 89 D C 1.032 177.352 176.300 0.033 0.000 0.974 89 D CA 1.310 55.331 54.000 0.035 0.000 0.923 89 D CB -0.974 39.843 40.800 0.029 0.000 0.892 89 D HN 0.423 nan 8.370 nan 0.000 0.518 90 T N -2.455 112.119 114.554 0.033 0.000 3.055 90 T HA -0.049 4.298 4.350 -0.005 0.000 0.265 90 T C 1.036 175.758 174.700 0.037 0.000 1.111 90 T CA -0.115 62.004 62.100 0.032 0.000 1.118 90 T CB -0.072 68.813 68.868 0.028 0.000 0.909 90 T HN -0.049 nan 8.240 nan 0.000 0.501 91 N N 1.962 120.689 118.700 0.045 0.000 2.408 91 N HA 0.278 5.015 4.740 -0.005 0.000 0.260 91 N C 1.358 176.900 175.510 0.052 0.000 1.242 91 N CA 0.569 53.654 53.050 0.059 0.000 0.959 91 N CB 1.407 39.950 38.487 0.093 0.000 1.201 91 N HN 0.484 nan 8.380 nan 0.000 0.511 92 T N -3.102 111.481 114.554 0.049 0.000 2.959 92 T HA 0.340 4.687 4.350 -0.005 0.000 0.254 92 T C 0.674 175.373 174.700 -0.001 0.000 1.003 92 T CA 0.006 62.119 62.100 0.022 0.000 0.950 92 T CB 0.063 68.938 68.868 0.012 0.000 1.090 92 T HN 0.203 nan 8.240 nan 0.000 0.503 93 L N 1.503 122.710 121.223 -0.025 0.000 2.322 93 L HA 0.658 4.995 4.340 -0.005 0.000 0.269 93 L C -0.420 176.299 176.870 -0.251 0.000 1.012 93 L CA -1.552 53.194 54.840 -0.157 0.000 0.815 93 L CB 2.157 44.038 42.059 -0.297 0.000 1.295 93 L HN 0.165 nan 8.230 nan 0.000 0.438 94 L N 1.179 122.263 121.223 -0.233 0.000 2.349 94 L HA 0.418 4.755 4.340 -0.005 0.000 0.275 94 L C -0.701 175.980 176.870 -0.316 0.000 1.115 94 L CA 0.057 54.801 54.840 -0.160 0.000 0.820 94 L CB 0.339 42.349 42.059 -0.081 0.000 1.135 94 L HN 0.520 nan 8.230 nan 0.000 0.445 95 H N 3.194 122.299 119.070 0.058 0.000 2.941 95 H HA 0.599 5.152 4.556 -0.005 0.000 0.344 95 H C -0.953 174.410 175.328 0.058 0.000 1.235 95 H CA -0.805 55.280 56.048 0.061 0.000 1.149 95 H CB 2.040 31.846 29.762 0.073 0.000 1.885 95 H HN 0.809 nan 8.280 nan 0.000 0.558 96 N N 0.257 119.096 118.700 0.231 0.000 3.449 96 N HA 0.343 5.080 4.740 -0.005 0.000 0.312 96 N C -1.545 174.088 175.510 0.205 0.000 1.557 96 N CA -0.645 52.504 53.050 0.166 0.000 0.864 96 N CB 1.887 40.424 38.487 0.083 0.000 1.799 96 N HN 0.638 nan 8.380 nan 0.000 0.554 97 I N -0.533 120.093 120.570 0.093 0.000 2.722 97 I HA 0.367 4.534 4.170 -0.005 0.000 0.292 97 I C -1.976 174.057 176.117 -0.139 0.000 1.267 97 I CA -0.442 60.836 61.300 -0.037 0.000 1.036 97 I CB 1.941 39.809 38.000 -0.220 0.000 1.281 97 I HN 0.632 nan 8.210 nan 0.000 0.423 98 D N 6.884 127.110 120.400 -0.289 0.000 2.492 98 D HA 0.396 5.033 4.640 -0.005 0.000 0.248 98 D C -1.709 174.359 176.300 -0.386 0.000 1.101 98 D CA -0.031 53.807 54.000 -0.269 0.000 0.840 98 D CB 1.178 41.794 40.800 -0.306 0.000 1.209 98 D HN 0.206 nan 8.370 nan 0.000 0.524 99 F N 2.182 122.003 119.950 -0.215 0.000 2.436 99 F HA 0.311 4.835 4.527 -0.005 0.000 0.340 99 F C 1.781 177.529 175.800 -0.087 0.000 1.113 99 F CA -0.609 57.273 58.000 -0.198 0.000 1.022 99 F CB 1.648 40.347 39.000 -0.502 0.000 1.128 99 F HN 0.507 nan 8.300 nan 0.000 0.466 100 H N 1.664 120.766 119.070 0.053 0.000 2.547 100 H HA 0.020 4.573 4.556 -0.005 0.000 0.272 100 H C 1.621 176.888 175.328 -0.102 0.000 0.989 100 H CA 0.574 56.674 56.048 0.086 0.000 1.214 100 H CB 0.530 30.456 29.762 0.274 0.000 1.389 100 H HN 0.740 nan 8.280 nan 0.000 0.577 101 A N 1.008 123.665 122.820 -0.270 0.000 2.132 101 A HA 0.322 4.639 4.320 -0.005 0.000 0.213 101 A C 1.381 178.605 177.584 -0.601 0.000 1.154 101 A CA 0.350 51.817 52.037 -0.951 0.000 0.753 101 A CB 0.078 18.618 19.000 -0.768 0.000 0.826 101 A HN 0.280 nan 8.150 nan 0.000 0.469 102 A N -0.461 121.984 122.820 -0.625 0.000 2.286 102 A HA 0.581 4.898 4.320 -0.005 0.000 0.286 102 A C 0.037 177.442 177.584 -0.298 0.000 1.097 102 A CA -0.055 51.583 52.037 -0.665 0.000 0.821 102 A CB 0.225 18.543 19.000 -1.135 0.000 1.076 102 A HN 0.161 nan 8.150 nan 0.000 0.490 103 T N 0.889 115.335 114.554 -0.180 0.000 2.770 103 T HA 0.659 5.006 4.350 -0.005 0.000 0.283 103 T C 0.203 174.864 174.700 -0.064 0.000 0.988 103 T CA 0.696 62.738 62.100 -0.097 0.000 0.957 103 T CB 0.860 69.694 68.868 -0.056 0.000 0.930 103 T HN 2.169 nan 8.240 nan 0.000 0.443 104 G N 2.068 110.835 108.800 -0.055 0.000 2.619 104 G HA2 0.378 4.335 3.960 -0.005 0.000 0.686 104 G HA3 0.378 4.335 3.960 -0.005 0.000 0.686 104 G C 0.206 175.087 174.900 -0.031 0.000 1.256 104 G CA -0.350 44.731 45.100 -0.031 0.000 0.826 104 G HN 1.826 nan 8.290 nan 0.000 0.619 105 A N -0.360 122.452 122.820 -0.014 0.000 2.640 105 A HA 0.177 4.494 4.320 -0.005 0.000 0.300 105 A C 1.508 179.085 177.584 -0.011 0.000 1.499 105 A CA 1.314 53.347 52.037 -0.007 0.000 0.759 105 A CB -1.406 17.596 19.000 0.004 0.000 1.048 105 A HN 2.669 nan 8.150 nan 0.000 0.450 106 L N -3.341 117.872 121.223 -0.016 0.000 3.678 106 L HA -0.215 4.122 4.340 -0.005 0.000 0.425 106 L C 1.815 178.667 176.870 -0.030 0.000 1.240 106 L CA 2.204 57.035 54.840 -0.015 0.000 0.876 106 L CB -2.334 39.725 42.059 0.001 0.000 1.766 106 L HN 2.413 nan 8.230 nan 0.000 0.917 107 G N -1.854 106.913 108.800 -0.054 0.000 2.168 107 G HA2 0.056 4.013 3.960 -0.005 0.000 0.263 107 G HA3 0.056 4.013 3.960 -0.005 0.000 0.263 107 G C 1.595 176.458 174.900 -0.062 0.000 0.977 107 G CA 1.028 46.079 45.100 -0.081 0.000 0.659 107 G HN 2.029 nan 8.290 nan 0.000 0.533 108 G N -1.766 107.017 108.800 -0.028 0.000 2.253 108 G HA2 0.128 4.085 3.960 -0.005 0.000 0.209 108 G HA3 0.128 4.085 3.960 -0.005 0.000 0.209 108 G C 2.011 176.929 174.900 0.030 0.000 0.997 108 G CA 1.042 46.154 45.100 0.021 0.000 0.640 108 G HN 1.839 nan 8.290 nan 0.000 0.496 109 G N 1.137 109.939 108.800 0.004 0.000 2.469 109 G HA2 0.141 4.098 3.960 -0.005 0.000 0.220 109 G HA3 0.141 4.098 3.960 -0.005 0.000 0.220 109 G C 1.909 176.821 174.900 0.020 0.000 1.136 109 G CA 2.655 47.761 45.100 0.009 0.000 0.759 109 G HN 1.639 nan 8.290 nan 0.000 0.562 110 A N -0.503 122.327 122.820 0.016 0.000 2.119 110 A HA 0.308 4.625 4.320 -0.005 0.000 0.217 110 A C 2.001 179.599 177.584 0.024 0.000 1.153 110 A CA 0.881 52.928 52.037 0.017 0.000 0.692 110 A CB -0.060 18.947 19.000 0.012 0.000 0.799 110 A HN 0.300 nan 8.150 nan 0.000 0.458 111 L N -0.715 120.527 121.223 0.032 0.000 2.616 111 L HA 0.112 4.449 4.340 -0.005 0.000 0.229 111 L C 1.611 178.511 176.870 0.051 0.000 1.110 111 L CA 1.719 56.583 54.840 0.040 0.000 0.884 111 L CB 0.172 42.258 42.059 0.044 0.000 1.115 111 L HN 0.469 nan 8.230 nan 0.000 0.481 112 T N -4.560 110.028 114.554 0.057 0.000 3.228 112 T HA 0.229 4.576 4.350 -0.005 0.000 0.278 112 T C 0.544 175.288 174.700 0.073 0.000 1.014 112 T CA -0.384 61.758 62.100 0.071 0.000 0.904 112 T CB -0.231 68.692 68.868 0.091 0.000 1.110 112 T HN 0.097 nan 8.240 nan 0.000 0.541 113 Q N 2.221 122.053 119.800 0.054 0.000 2.262 113 Q HA 0.402 4.739 4.340 -0.005 0.000 0.272 113 Q C -0.269 175.764 176.000 0.055 0.000 1.076 113 Q CA -0.347 55.485 55.803 0.049 0.000 0.905 113 Q CB 0.774 29.527 28.738 0.025 0.000 1.182 113 Q HN 0.558 nan 8.270 nan 0.000 0.390 114 V N 0.465 120.424 119.914 0.076 0.000 2.531 114 V HA 0.500 4.617 4.120 -0.005 0.000 0.301 114 V C -0.331 175.809 176.094 0.077 0.000 1.034 114 V CA -1.210 61.136 62.300 0.078 0.000 0.865 114 V CB 1.740 33.621 31.823 0.098 0.000 0.995 114 V HN 0.578 nan 8.190 nan 0.000 0.424 115 N N 3.545 122.277 118.700 0.053 0.000 2.434 115 N HA 0.490 5.227 4.740 -0.005 0.000 0.266 115 N C -2.742 172.804 175.510 0.059 0.000 1.223 115 N CA -1.571 51.504 53.050 0.042 0.000 0.972 115 N CB 1.168 39.670 38.487 0.025 0.000 1.207 115 N HN 0.449 nan 8.380 nan 0.000 0.525 116 P HA 0.062 nan 4.420 nan 0.000 0.264 116 P C 0.572 177.900 177.300 0.047 0.000 1.193 116 P CA 0.843 63.979 63.100 0.060 0.000 0.763 116 P CB 0.249 31.978 31.700 0.047 0.000 0.810 117 G N 1.661 110.490 108.800 0.048 0.000 2.175 117 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.244 117 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.244 117 G C -0.025 174.898 174.900 0.040 0.000 0.982 117 G CA -0.294 44.830 45.100 0.039 0.000 0.641 117 G HN 0.535 nan 8.290 nan 0.000 0.527 118 E N 0.103 120.332 120.200 0.048 0.000 2.299 118 E HA 0.652 4.999 4.350 -0.005 0.000 0.260 118 E C 0.024 176.657 176.600 0.055 0.000 0.944 118 E CA -0.535 55.893 56.400 0.047 0.000 0.815 118 E CB 1.458 31.186 29.700 0.046 0.000 1.252 118 E HN 0.604 nan 8.360 nan 0.000 0.418 119 E N -0.307 119.923 120.200 0.051 0.000 2.449 119 E HA 0.661 5.008 4.350 -0.005 0.000 0.278 119 E C -1.205 175.427 176.600 0.053 0.000 0.992 119 E CA -0.829 55.605 56.400 0.056 0.000 0.807 119 E CB 2.461 32.191 29.700 0.049 0.000 1.350 119 E HN 0.342 nan 8.360 nan 0.000 0.462 120 T N -0.402 114.187 114.554 0.058 0.000 2.786 120 T HA 0.482 4.829 4.350 -0.005 0.000 0.316 120 T C -1.660 173.074 174.700 0.057 0.000 1.503 120 T CA -0.421 61.712 62.100 0.055 0.000 1.019 120 T CB 2.082 70.987 68.868 0.061 0.000 1.415 120 T HN 0.500 nan 8.240 nan 0.000 0.496 121 T N 2.927 117.512 114.554 0.050 0.000 2.881 121 T HA 0.640 4.987 4.350 -0.005 0.000 0.291 121 T C -1.256 173.477 174.700 0.055 0.000 0.990 121 T CA -0.479 61.650 62.100 0.049 0.000 0.976 121 T CB 1.162 70.047 68.868 0.029 0.000 0.970 121 T HN 0.571 nan 8.240 nan 0.000 0.438 122 L N 2.976 124.244 121.223 0.075 0.000 2.334 122 L HA 0.839 5.176 4.340 -0.005 0.000 0.273 122 L C -0.423 176.495 176.870 0.079 0.000 1.013 122 L CA -0.646 54.252 54.840 0.096 0.000 0.816 122 L CB 1.599 43.748 42.059 0.149 0.000 1.278 122 L HN 0.624 nan 8.230 nan 0.000 0.431 123 R N 3.809 124.361 120.500 0.087 0.000 2.628 123 R HA 0.702 5.039 4.340 -0.005 0.000 0.288 123 R C -1.913 174.467 176.300 0.133 0.000 0.980 123 R CA -0.541 55.583 56.100 0.039 0.000 0.891 123 R CB 1.364 31.676 30.300 0.019 0.000 1.188 123 R HN 0.679 nan 8.270 nan 0.000 0.450 124 F N 0.368 120.293 119.950 -0.042 0.000 2.645 124 F HA 0.513 5.037 4.527 -0.004 0.000 0.310 124 F C -1.520 174.200 175.800 -0.133 0.000 1.102 124 F CA -1.207 56.745 58.000 -0.080 0.000 0.952 124 F CB 1.421 40.323 39.000 -0.164 0.000 1.326 124 F HN 0.292 nan 8.300 nan 0.000 0.456 125 K N 2.002 122.365 120.400 -0.063 0.000 2.227 125 K HA 0.715 5.032 4.320 -0.005 0.000 0.280 125 K C -0.472 176.039 176.600 -0.147 0.000 1.041 125 K CA -0.690 55.357 56.287 -0.400 0.000 0.905 125 K CB 1.412 33.622 32.500 -0.484 0.000 1.068 125 K HN 0.940 nan 8.250 nan 0.000 0.470 126 A N 3.793 126.468 122.820 -0.242 0.000 2.915 126 A HA 0.061 4.378 4.320 -0.005 0.000 0.292 126 A C 1.046 178.566 177.584 -0.107 0.000 1.632 126 A CA -0.255 51.723 52.037 -0.098 0.000 1.337 126 A CB -0.688 18.245 19.000 -0.110 0.000 1.111 126 A HN 0.915 nan 8.150 nan 0.000 0.569 127 T N -1.181 113.318 114.554 -0.093 0.000 3.055 127 T HA 0.092 4.439 4.350 -0.005 0.000 0.265 127 T C 0.635 175.325 174.700 -0.016 0.000 1.111 127 T CA 0.853 62.914 62.100 -0.066 0.000 1.118 127 T CB -0.157 68.676 68.868 -0.057 0.000 0.909 127 T HN 0.505 nan 8.240 nan 0.000 0.501 128 K N 2.558 122.953 120.400 -0.008 0.000 2.376 128 K HA 0.452 4.769 4.320 -0.005 0.000 0.257 128 K C -2.961 173.761 176.600 0.203 0.000 0.939 128 K CA -2.490 53.856 56.287 0.098 0.000 0.809 128 K CB 2.240 34.836 32.500 0.160 0.000 1.121 128 K HN 0.095 nan 8.250 nan 0.000 0.425 129 P HA 0.300 nan 4.420 nan 0.000 0.278 129 P C -0.172 177.182 177.300 0.090 0.000 1.238 129 P CA 0.020 63.248 63.100 0.213 0.000 0.794 129 P CB 1.473 33.291 31.700 0.196 0.000 0.955 130 G N 0.533 109.271 108.800 -0.103 0.000 2.369 130 G HA2 0.257 4.214 3.960 -0.005 0.000 0.307 130 G HA3 0.257 4.214 3.960 -0.005 0.000 0.307 130 G C -1.175 173.341 174.900 -0.638 0.000 1.327 130 G CA -0.379 44.119 45.100 -1.004 0.000 0.963 130 G HN 0.490 nan 8.290 nan 0.000 0.590 131 V N -1.829 117.597 119.914 -0.813 0.000 2.427 131 V HA 0.898 5.014 4.120 -0.005 0.000 0.286 131 V C -0.372 175.459 176.094 -0.438 0.000 1.034 131 V CA -0.942 61.157 62.300 -0.336 0.000 0.893 131 V CB 0.760 32.461 31.823 -0.203 0.000 0.982 131 V HN 0.740 nan 8.190 nan 0.000 0.452 132 F N 2.039 121.958 119.950 -0.051 0.000 2.579 132 F HA 0.742 5.266 4.527 -0.005 0.000 0.324 132 F C 0.186 175.967 175.800 -0.031 0.000 1.058 132 F CA -1.084 56.923 58.000 0.012 0.000 0.944 132 F CB 2.120 41.173 39.000 0.089 0.000 1.245 132 F HN 0.356 nan 8.300 nan 0.000 0.477 133 V N 1.862 121.822 119.914 0.077 0.000 2.644 133 V HA 0.325 4.442 4.120 -0.005 0.000 0.295 133 V C -1.071 174.876 176.094 -0.244 0.000 1.053 133 V CA -0.572 61.609 62.300 -0.198 0.000 0.987 133 V CB 1.228 32.834 31.823 -0.360 0.000 1.006 133 V HN 0.623 nan 8.190 nan 0.000 0.472 134 Y N 2.957 123.106 120.300 -0.252 0.000 2.442 134 Y HA 0.873 5.420 4.550 -0.005 0.000 0.344 134 Y C -0.679 175.060 175.900 -0.269 0.000 0.976 134 Y CA -1.530 56.292 58.100 -0.464 0.000 1.040 134 Y CB 1.201 39.172 38.460 -0.815 0.000 1.228 134 Y HN 0.868 nan 8.280 nan 0.000 0.451 135 H N 0.745 119.814 119.070 -0.002 0.000 3.037 135 H HA 0.532 5.085 4.556 -0.005 0.000 0.355 135 H C -1.343 174.123 175.328 0.230 0.000 1.263 135 H CA -1.557 54.590 56.048 0.166 0.000 1.129 135 H CB 0.862 30.657 29.762 0.055 0.000 1.861 135 H HN 1.116 nan 8.280 nan 0.000 0.546 136 C N 2.004 121.596 119.300 0.487 0.000 2.652 136 C HA 0.755 5.212 4.460 -0.005 0.000 0.412 136 C C 0.744 175.923 174.990 0.315 0.000 1.294 136 C CA 0.628 59.858 59.018 0.355 0.000 2.127 136 C CB -1.190 26.718 27.740 0.281 0.000 2.691 136 C HN 0.992 nan 8.230 nan 0.000 0.615 137 A N 6.604 129.515 122.820 0.153 0.000 3.422 137 A HA 0.540 4.857 4.320 -0.005 0.000 0.271 137 A C -2.880 174.698 177.584 -0.010 0.000 1.104 137 A CA -0.720 51.390 52.037 0.122 0.000 0.899 137 A CB 0.156 19.270 19.000 0.190 0.000 1.309 137 A HN 0.740 nan 8.150 nan 0.000 0.580 138 P HA 0.303 nan 4.420 nan 0.000 0.276 138 P C -0.016 177.229 177.300 -0.092 0.000 1.230 138 P CA -0.052 62.937 63.100 -0.184 0.000 0.776 138 P CB 0.772 32.209 31.700 -0.438 0.000 0.888 139 E N 2.664 122.836 120.200 -0.047 0.000 2.558 139 E HA 0.183 4.530 4.350 -0.005 0.000 0.255 139 E C 1.445 178.038 176.600 -0.012 0.000 0.968 139 E CA 1.802 58.192 56.400 -0.015 0.000 0.939 139 E CB -0.748 28.946 29.700 -0.011 0.000 0.921 139 E HN 0.722 nan 8.360 nan 0.000 0.477 140 G N 3.918 112.726 108.800 0.015 0.000 2.284 140 G HA2 -0.301 3.655 3.960 -0.005 0.000 0.247 140 G HA3 -0.301 3.655 3.960 -0.005 0.000 0.247 140 G C 0.580 175.527 174.900 0.079 0.000 1.012 140 G CA 0.564 45.684 45.100 0.034 0.000 0.618 140 G HN 0.672 nan 8.290 nan 0.000 0.521 141 M N 0.019 119.666 119.600 0.079 0.000 3.114 141 M HA 0.608 5.085 4.480 -0.005 0.000 0.386 141 M C 1.132 177.561 176.300 0.215 0.000 1.417 141 M CA -0.477 54.958 55.300 0.225 0.000 0.785 141 M CB 0.714 33.510 32.600 0.327 0.000 1.413 141 M HN -0.065 nan 8.290 nan 0.000 0.498 142 V N 1.999 121.989 119.914 0.127 0.000 2.223 142 V HA -0.114 4.003 4.120 -0.005 0.000 0.244 142 V C -0.112 176.080 176.094 0.163 0.000 1.045 142 V CA 2.191 64.559 62.300 0.113 0.000 1.000 142 V CB -1.786 30.093 31.823 0.094 0.000 0.635 142 V HN 0.441 nan 8.190 nan 0.000 0.445 143 P HA -0.211 nan 4.420 nan 0.000 0.221 143 P C 1.410 178.856 177.300 0.242 0.000 1.145 143 P CA 1.725 64.902 63.100 0.128 0.000 0.795 143 P CB -0.139 31.599 31.700 0.065 0.000 0.775 144 W N 1.136 122.525 121.300 0.149 0.000 2.409 144 W HA -0.094 4.564 4.660 -0.004 0.000 0.299 144 W C 2.459 179.104 176.519 0.210 0.000 1.203 144 W CA 1.376 58.839 57.345 0.196 0.000 1.298 144 W CB -1.196 28.451 29.460 0.312 0.000 1.127 144 W HN 0.075 nan 8.180 nan 0.000 0.528 145 H N -1.272 117.786 119.070 -0.020 0.000 2.363 145 H HA -0.111 4.442 4.556 -0.005 0.000 0.301 145 H C 2.163 177.444 175.328 -0.079 0.000 1.074 145 H CA 1.841 57.784 56.048 -0.176 0.000 1.354 145 H CB -0.286 29.443 29.762 -0.056 0.000 1.397 145 H HN -0.043 nan 8.280 nan 0.000 0.516 146 V N 0.993 120.989 119.914 0.136 0.000 2.295 146 V HA -0.220 3.897 4.120 -0.005 0.000 0.246 146 V C 2.681 178.793 176.094 0.030 0.000 1.049 146 V CA 2.219 64.554 62.300 0.058 0.000 1.024 146 V CB -0.754 31.057 31.823 -0.020 0.000 0.648 146 V HN 0.612 nan 8.190 nan 0.000 0.447 147 T N -3.141 111.462 114.554 0.082 0.000 3.163 147 T HA -0.028 4.318 4.350 -0.005 0.000 0.260 147 T C 1.452 176.263 174.700 0.185 0.000 1.156 147 T CA 1.090 63.269 62.100 0.132 0.000 1.072 147 T CB -0.139 68.892 68.868 0.273 0.000 0.937 147 T HN 0.341 nan 8.240 nan 0.000 0.528 148 S N 0.507 116.259 115.700 0.088 0.000 2.605 148 S HA 0.474 4.941 4.470 -0.005 0.000 0.217 148 S C 1.668 176.333 174.600 0.109 0.000 0.958 148 S CA 0.103 58.355 58.200 0.086 0.000 0.919 148 S CB -0.150 62.910 63.200 -0.233 0.000 0.780 148 S HN 0.942 nan 8.310 nan 0.000 0.507 149 G N 1.585 110.416 108.800 0.053 0.000 2.157 149 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.239 149 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.239 149 G C 0.196 175.077 174.900 -0.032 0.000 0.982 149 G CA 0.048 45.153 45.100 0.008 0.000 0.650 149 G HN 0.491 nan 8.290 nan 0.000 0.527 150 M N 1.683 121.243 119.600 -0.067 0.000 3.422 150 M HA 0.412 4.889 4.480 -0.005 0.000 0.248 150 M C 0.302 176.681 176.300 0.132 0.000 1.433 150 M CA 0.202 55.418 55.300 -0.140 0.000 1.592 150 M CB -0.609 31.830 32.600 -0.268 0.000 1.078 150 M HN 0.591 nan 8.290 nan 0.000 0.578 151 N N 0.217 119.037 118.700 0.200 0.000 2.961 151 N HA 0.876 5.613 4.740 -0.005 0.000 0.245 151 N C -0.823 174.635 175.510 -0.088 0.000 1.404 151 N CA -0.838 52.299 53.050 0.145 0.000 0.880 151 N CB 1.260 39.773 38.487 0.044 0.000 1.461 151 N HN 0.208 nan 8.380 nan 0.000 0.510 152 G N -0.944 107.470 108.800 -0.642 0.000 2.677 152 G HA2 0.883 4.840 3.960 -0.005 0.000 0.283 152 G HA3 0.883 4.840 3.960 -0.005 0.000 0.283 152 G C -1.842 172.495 174.900 -0.938 0.000 1.221 152 G CA -0.235 44.394 45.100 -0.785 0.000 0.851 152 G HN 1.106 nan 8.290 nan 0.000 0.504 153 A N -1.028 121.317 122.820 -0.791 0.000 2.609 153 A HA 0.811 5.127 4.320 -0.005 0.000 0.291 153 A C -1.737 175.834 177.584 -0.021 0.000 1.096 153 A CA -0.443 51.372 52.037 -0.369 0.000 0.684 153 A CB 1.621 20.373 19.000 -0.415 0.000 1.282 153 A HN 1.617 nan 8.150 nan 0.000 0.412 154 I N 0.964 121.610 120.570 0.127 0.000 2.569 154 I HA 0.617 4.784 4.170 -0.005 0.000 0.290 154 I C -1.022 175.167 176.117 0.120 0.000 1.088 154 I CA -0.851 60.541 61.300 0.153 0.000 1.047 154 I CB 1.589 39.763 38.000 0.290 0.000 1.237 154 I HN 0.853 nan 8.210 nan 0.000 0.421 155 M N 8.104 127.720 119.600 0.028 0.000 2.180 155 M HA 0.483 4.960 4.480 -0.005 0.000 0.350 155 M C -1.732 174.607 176.300 0.065 0.000 1.125 155 M CA -0.609 54.717 55.300 0.043 0.000 1.031 155 M CB 1.383 33.959 32.600 -0.039 0.000 1.623 155 M HN 0.426 nan 8.290 nan 0.000 0.451 156 V N 7.115 127.121 119.914 0.154 0.000 2.275 156 V HA 0.329 4.446 4.120 -0.005 0.000 0.272 156 V C -0.109 176.076 176.094 0.151 0.000 1.028 156 V CA -0.609 61.763 62.300 0.120 0.000 0.810 156 V CB 0.856 32.786 31.823 0.178 0.000 1.043 156 V HN 0.820 nan 8.190 nan 0.000 0.453 157 L N 7.145 128.363 121.223 -0.007 0.000 2.397 157 L HA 0.354 4.691 4.340 -0.005 0.000 0.271 157 L C -2.123 174.809 176.870 0.102 0.000 1.148 157 L CA -1.565 53.274 54.840 -0.001 0.000 0.825 157 L CB 1.164 43.088 42.059 -0.224 0.000 1.117 157 L HN 0.360 nan 8.230 nan 0.000 0.456 158 P HA 0.090 nan 4.420 nan 0.000 0.269 158 P C 0.107 177.505 177.300 0.165 0.000 1.209 158 P CA -0.191 62.975 63.100 0.110 0.000 0.776 158 P CB 0.529 32.253 31.700 0.040 0.000 0.876 159 R N 1.698 122.281 120.500 0.137 0.000 2.159 159 R HA -0.137 4.200 4.340 -0.005 0.000 0.237 159 R C 0.695 177.013 176.300 0.031 0.000 1.131 159 R CA 1.641 57.797 56.100 0.093 0.000 0.982 159 R CB -0.426 29.886 30.300 0.020 0.000 0.868 159 R HN 0.640 nan 8.270 nan 0.000 0.453 160 D N -0.816 119.598 120.400 0.024 0.000 2.388 160 D HA 0.163 4.800 4.640 -0.005 0.000 0.221 160 D C 0.762 177.049 176.300 -0.021 0.000 1.133 160 D CA 0.372 54.367 54.000 -0.009 0.000 0.831 160 D CB 0.087 40.877 40.800 -0.017 0.000 0.962 160 D HN 0.214 nan 8.370 nan 0.000 0.502 161 G N 0.273 109.072 108.800 -0.003 0.000 2.782 161 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.228 161 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.228 161 G C -0.540 174.272 174.900 -0.145 0.000 1.372 161 G CA -0.440 44.625 45.100 -0.058 0.000 0.862 161 G HN 0.317 nan 8.290 nan 0.000 0.547 162 L N 0.336 121.433 121.223 -0.211 0.000 2.417 162 L HA 0.548 4.885 4.340 -0.005 0.000 0.268 162 L C 0.566 177.326 176.870 -0.183 0.000 1.158 162 L CA -0.404 54.251 54.840 -0.308 0.000 0.819 162 L CB 0.822 42.671 42.059 -0.350 0.000 1.112 162 L HN 0.457 nan 8.230 nan 0.000 0.458 163 K N 1.035 121.366 120.400 -0.115 0.000 2.435 163 K HA 0.361 4.678 4.320 -0.005 0.000 0.251 163 K C -1.013 175.548 176.600 -0.064 0.000 0.954 163 K CA -0.812 55.421 56.287 -0.091 0.000 0.820 163 K CB 2.168 34.646 32.500 -0.037 0.000 1.292 163 K HN 0.576 nan 8.250 nan 0.000 0.436 164 D N -0.123 120.152 120.400 -0.207 0.000 2.469 164 D HA -0.017 4.620 4.640 -0.005 0.000 0.278 164 D C 1.055 177.295 176.300 -0.100 0.000 1.231 164 D CA -0.231 53.584 54.000 -0.307 0.000 1.075 164 D CB 0.303 40.782 40.800 -0.536 0.000 1.121 164 D HN 0.495 nan 8.370 nan 0.000 0.571 165 E N 0.191 120.357 120.200 -0.057 0.000 2.219 165 E HA -0.285 4.062 4.350 -0.005 0.000 0.198 165 E C 0.501 177.097 176.600 -0.007 0.000 0.998 165 E CA 1.305 57.700 56.400 -0.008 0.000 0.818 165 E CB -0.371 29.335 29.700 0.011 0.000 0.741 165 E HN 0.558 nan 8.360 nan 0.000 0.477 166 K N -0.246 120.140 120.400 -0.024 0.000 2.498 166 K HA 0.284 4.601 4.320 -0.005 0.000 0.207 166 K C 0.705 177.289 176.600 -0.027 0.000 1.033 166 K CA 0.303 56.578 56.287 -0.020 0.000 1.138 166 K CB 0.757 33.245 32.500 -0.020 0.000 0.860 166 K HN 0.268 nan 8.250 nan 0.000 0.490 167 G N 1.039 109.822 108.800 -0.028 0.000 2.189 167 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.267 167 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.267 167 G C 0.003 174.873 174.900 -0.050 0.000 0.975 167 G CA 0.174 45.257 45.100 -0.028 0.000 0.644 167 G HN 0.244 nan 8.290 nan 0.000 0.537 168 Q N 0.353 120.108 119.800 -0.075 0.000 2.260 168 Q HA 0.431 4.768 4.340 -0.005 0.000 0.242 168 Q C -2.342 173.581 176.000 -0.127 0.000 0.932 168 Q CA -2.140 53.610 55.803 -0.089 0.000 0.891 168 Q CB 0.626 29.312 28.738 -0.087 0.000 1.222 168 Q HN 0.191 nan 8.270 nan 0.000 0.453 169 P HA 0.061 nan 4.420 nan 0.000 0.265 169 P C -0.668 176.520 177.300 -0.187 0.000 1.193 169 P CA 0.387 63.411 63.100 -0.128 0.000 0.765 169 P CB 0.419 32.065 31.700 -0.089 0.000 0.823 170 L N 3.245 124.336 121.223 -0.221 0.000 2.372 170 L HA 0.361 4.698 4.340 -0.005 0.000 0.273 170 L C -0.218 176.602 176.870 -0.084 0.000 0.989 170 L CA -0.227 54.417 54.840 -0.326 0.000 0.841 170 L CB 1.788 43.463 42.059 -0.641 0.000 1.225 170 L HN 0.269 nan 8.230 nan 0.000 0.414 171 T N 1.952 116.552 114.554 0.076 0.000 2.779 171 T HA 0.479 4.825 4.350 -0.005 0.000 0.280 171 T C -0.746 174.132 174.700 0.297 0.000 0.987 171 T CA -0.378 61.766 62.100 0.073 0.000 0.966 171 T CB 0.799 69.653 68.868 -0.022 0.000 0.933 171 T HN 0.304 nan 8.240 nan 0.000 0.442 172 Y N 0.459 120.903 120.300 0.239 0.000 2.361 172 Y HA 0.579 5.126 4.550 -0.005 0.000 0.332 172 Y C 0.520 176.417 175.900 -0.006 0.000 1.101 172 Y CA -1.382 56.752 58.100 0.056 0.000 1.137 172 Y CB 0.691 39.146 38.460 -0.009 0.000 1.207 172 Y HN 0.431 nan 8.280 nan 0.000 0.463 173 D N 1.611 122.082 120.400 0.118 0.000 2.271 173 D HA 0.046 4.683 4.640 -0.005 0.000 0.206 173 D C -0.103 176.255 176.300 0.097 0.000 0.967 173 D CA 1.016 55.055 54.000 0.064 0.000 0.867 173 D CB 0.435 41.262 40.800 0.044 0.000 0.960 173 D HN 0.565 nan 8.370 nan 0.000 0.509 174 K N 0.200 120.673 120.400 0.120 0.000 2.477 174 K HA 0.602 4.919 4.320 -0.005 0.000 0.255 174 K C -1.024 175.535 176.600 -0.067 0.000 0.952 174 K CA -0.673 55.612 56.287 -0.004 0.000 0.826 174 K CB 3.317 35.773 32.500 -0.073 0.000 1.331 174 K HN -0.119 nan 8.250 nan 0.000 0.437 175 I N 1.684 122.109 120.570 -0.242 0.000 2.619 175 I HA 0.436 4.603 4.170 -0.005 0.000 0.292 175 I C -1.920 173.993 176.117 -0.340 0.000 1.100 175 I CA -0.727 60.407 61.300 -0.277 0.000 1.043 175 I CB 1.303 39.164 38.000 -0.232 0.000 1.239 175 I HN 0.579 nan 8.210 nan 0.000 0.420 176 Y N 6.284 126.580 120.300 -0.006 0.000 2.477 176 Y HA 0.402 4.949 4.550 -0.005 0.000 0.347 176 Y C -1.129 174.771 175.900 -0.000 0.000 0.981 176 Y CA -0.656 57.415 58.100 -0.047 0.000 1.033 176 Y CB 1.789 40.166 38.460 -0.137 0.000 1.245 176 Y HN 0.418 nan 8.280 nan 0.000 0.455 177 Y N 2.881 123.185 120.300 0.006 0.000 2.342 177 Y HA 0.675 5.222 4.550 -0.005 0.000 0.338 177 Y C -1.335 174.471 175.900 -0.157 0.000 0.965 177 Y CA -1.872 56.190 58.100 -0.063 0.000 1.159 177 Y CB 0.869 39.304 38.460 -0.042 0.000 1.157 177 Y HN 0.353 nan 8.280 nan 0.000 0.486 178 V N 6.434 126.085 119.914 -0.439 0.000 2.313 178 V HA 0.529 4.646 4.120 -0.005 0.000 0.278 178 V C 0.416 175.970 176.094 -0.900 0.000 1.017 178 V CA -0.564 61.303 62.300 -0.722 0.000 0.823 178 V CB 1.186 32.575 31.823 -0.723 0.000 1.010 178 V HN 0.991 nan 8.190 nan 0.000 0.443 179 G N 3.357 111.627 108.800 -0.883 0.000 2.329 179 G HA2 0.510 4.467 3.960 -0.005 0.000 0.309 179 G HA3 0.510 4.467 3.960 -0.005 0.000 0.309 179 G C -0.453 174.280 174.900 -0.277 0.000 1.110 179 G CA -0.316 44.442 45.100 -0.571 0.000 0.923 179 G HN 0.706 nan 8.290 nan 0.000 0.430 180 E N 1.519 121.636 120.200 -0.138 0.000 2.227 180 E HA 0.374 4.721 4.350 -0.005 0.000 0.282 180 E C -0.563 176.007 176.600 -0.049 0.000 1.015 180 E CA -0.564 55.892 56.400 0.094 0.000 0.823 180 E CB 1.035 30.926 29.700 0.318 0.000 1.081 180 E HN 0.381 nan 8.360 nan 0.000 0.396 181 Q N 3.742 123.447 119.800 -0.158 0.000 2.321 181 Q HA 0.192 4.529 4.340 -0.005 0.000 0.270 181 Q C -1.778 173.911 176.000 -0.518 0.000 1.032 181 Q CA -0.828 54.739 55.803 -0.393 0.000 0.784 181 Q CB 1.271 29.640 28.738 -0.615 0.000 1.264 181 Q HN 0.528 nan 8.270 nan 0.000 0.448 182 D N 3.438 123.596 120.400 -0.404 0.000 2.274 182 D HA 0.301 4.938 4.640 -0.005 0.000 0.239 182 D C -0.809 175.256 176.300 -0.391 0.000 1.104 182 D CA -0.180 53.616 54.000 -0.340 0.000 0.840 182 D CB 0.508 41.217 40.800 -0.153 0.000 1.100 182 D HN 0.225 nan 8.370 nan 0.000 0.477 183 F N 0.958 120.776 119.950 -0.220 0.000 2.507 183 F HA 0.366 4.890 4.527 -0.005 0.000 0.327 183 F C -0.339 175.257 175.800 -0.339 0.000 1.068 183 F CA -1.042 56.881 58.000 -0.128 0.000 0.965 183 F CB 1.498 40.419 39.000 -0.131 0.000 1.192 183 F HN 0.203 nan 8.300 nan 0.000 0.476 184 Y N 1.422 121.900 120.300 0.297 0.000 2.748 184 Y HA 0.441 4.988 4.550 -0.005 0.000 0.359 184 Y C -0.552 175.465 175.900 0.194 0.000 1.030 184 Y CA -0.952 57.274 58.100 0.210 0.000 1.169 184 Y CB 0.764 39.319 38.460 0.160 0.000 1.127 184 Y HN 0.146 nan 8.280 nan 0.000 0.644 185 V N 3.943 124.008 119.914 0.251 0.000 2.488 185 V HA 0.236 4.352 4.120 -0.005 0.000 0.277 185 V C -2.071 174.224 176.094 0.336 0.000 1.046 185 V CA -1.899 60.528 62.300 0.211 0.000 0.986 185 V CB 0.792 32.594 31.823 -0.036 0.000 0.989 185 V HN 0.375 nan 8.190 nan 0.000 0.475 186 P HA 0.342 nan 4.420 nan 0.000 0.275 186 P C -0.555 176.917 177.300 0.286 0.000 1.227 186 P CA -0.279 62.991 63.100 0.282 0.000 0.781 186 P CB 0.722 32.597 31.700 0.291 0.000 0.906 187 K N 1.207 121.709 120.400 0.170 0.000 2.346 187 K HA 0.426 4.742 4.320 -0.005 0.000 0.238 187 K C -0.308 176.303 176.600 0.019 0.000 1.039 187 K CA -0.846 55.472 56.287 0.050 0.000 0.861 187 K CB 0.954 33.412 32.500 -0.070 0.000 1.278 187 K HN 0.428 nan 8.250 nan 0.000 0.460 188 D N -0.695 119.687 120.400 -0.029 0.000 2.507 188 D HA 0.021 4.658 4.640 -0.005 0.000 0.280 188 D C 0.903 177.185 176.300 -0.031 0.000 1.219 188 D CA -0.536 53.451 54.000 -0.023 0.000 1.085 188 D CB 0.072 40.852 40.800 -0.034 0.000 1.134 188 D HN 0.256 nan 8.370 nan 0.000 0.583 189 E N -1.508 118.676 120.200 -0.027 0.000 2.118 189 E HA -0.160 4.186 4.350 -0.005 0.000 0.195 189 E C 2.030 178.607 176.600 -0.038 0.000 0.992 189 E CA 1.478 57.862 56.400 -0.026 0.000 0.804 189 E CB -0.820 28.868 29.700 -0.021 0.000 0.741 189 E HN 0.523 nan 8.360 nan 0.000 0.458 190 A N -1.327 121.463 122.820 -0.050 0.000 1.930 190 A HA 0.360 4.677 4.320 -0.005 0.000 0.215 190 A C 2.159 179.690 177.584 -0.088 0.000 1.176 190 A CA 1.538 53.539 52.037 -0.061 0.000 0.632 190 A CB -0.082 18.882 19.000 -0.060 0.000 0.819 190 A HN 0.865 nan 8.150 nan 0.000 0.445 191 G N -1.406 107.324 108.800 -0.118 0.000 2.234 191 G HA2 -0.130 3.826 3.960 -0.005 0.000 0.153 191 G HA3 -0.130 3.826 3.960 -0.005 0.000 0.153 191 G C -0.397 174.300 174.900 -0.337 0.000 1.013 191 G CA -0.148 44.839 45.100 -0.188 0.000 0.712 191 G HN 0.384 nan 8.290 nan 0.000 0.491 192 N N 0.748 119.299 118.700 -0.249 0.000 2.488 192 N HA 0.364 5.101 4.740 -0.005 0.000 0.274 192 N C -0.436 174.937 175.510 -0.229 0.000 1.111 192 N CA -0.066 52.824 53.050 -0.266 0.000 0.974 192 N CB 0.688 39.100 38.487 -0.126 0.000 1.089 192 N HN 0.144 nan 8.380 nan 0.000 0.465 193 Y N 1.370 121.676 120.300 0.010 0.000 2.526 193 Y HA 0.015 4.562 4.550 -0.005 0.000 0.330 193 Y C 1.099 176.983 175.900 -0.026 0.000 1.156 193 Y CA 0.227 58.338 58.100 0.019 0.000 1.419 193 Y CB 0.239 38.723 38.460 0.040 0.000 1.250 193 Y HN 0.236 nan 8.280 nan 0.000 0.540 194 K N 3.017 123.497 120.400 0.133 0.000 2.168 194 K HA 0.344 4.661 4.320 -0.005 0.000 0.258 194 K C -0.513 175.975 176.600 -0.187 0.000 1.010 194 K CA -0.489 55.737 56.287 -0.102 0.000 0.929 194 K CB 0.631 33.008 32.500 -0.205 0.000 0.998 194 K HN 0.508 nan 8.250 nan 0.000 0.479 195 K N 1.510 121.677 120.400 -0.388 0.000 2.375 195 K HA 0.423 4.739 4.320 -0.005 0.000 0.249 195 K C -1.336 174.974 176.600 -0.484 0.000 0.942 195 K CA -0.776 55.361 56.287 -0.250 0.000 0.806 195 K CB 1.485 33.924 32.500 -0.102 0.000 1.227 195 K HN 0.352 nan 8.250 nan 0.000 0.430 196 Y N -0.271 120.125 120.300 0.159 0.000 2.576 196 Y HA 0.255 4.802 4.550 -0.005 0.000 0.346 196 Y C 1.371 177.416 175.900 0.243 0.000 1.018 196 Y CA -0.654 57.545 58.100 0.165 0.000 1.050 196 Y CB 1.546 40.095 38.460 0.149 0.000 1.280 196 Y HN 0.806 nan 8.280 nan 0.000 0.474 197 E N 0.109 120.473 120.200 0.273 0.000 2.086 197 E HA 0.114 4.461 4.350 -0.005 0.000 0.190 197 E C 0.655 177.310 176.600 0.092 0.000 0.975 197 E CA 1.622 58.136 56.400 0.190 0.000 0.813 197 E CB -0.226 29.538 29.700 0.108 0.000 0.768 197 E HN 0.594 nan 8.360 nan 0.000 0.457 198 T N -4.559 109.933 114.554 -0.103 0.000 2.901 198 T HA 0.509 4.856 4.350 -0.005 0.000 0.293 198 T C -2.401 171.977 174.700 -0.538 0.000 1.084 198 T CA -1.207 60.689 62.100 -0.339 0.000 1.008 198 T CB 2.118 70.926 68.868 -0.100 0.000 1.170 198 T HN -0.141 nan 8.240 nan 0.000 0.509 199 P HA 0.006 nan 4.420 nan 0.000 0.215 199 P C 1.880 179.269 177.300 0.149 0.000 1.153 199 P CA 1.500 64.522 63.100 -0.130 0.000 0.853 199 P CB -0.405 31.272 31.700 -0.039 0.000 0.788 200 G N -0.011 108.847 108.800 0.097 0.000 2.469 200 G HA2 -0.322 3.634 3.960 -0.005 0.000 0.220 200 G HA3 -0.322 3.634 3.960 -0.005 0.000 0.220 200 G C 1.606 176.503 174.900 -0.005 0.000 1.136 200 G CA 0.816 45.964 45.100 0.079 0.000 0.759 200 G HN 0.313 nan 8.290 nan 0.000 0.562 201 E N 0.362 120.545 120.200 -0.029 0.000 2.153 201 E HA -0.024 4.323 4.350 -0.005 0.000 0.194 201 E C 2.683 179.168 176.600 -0.192 0.000 0.988 201 E CA 0.850 57.241 56.400 -0.015 0.000 0.811 201 E CB -0.178 29.585 29.700 0.104 0.000 0.746 201 E HN 0.393 nan 8.360 nan 0.000 0.466 202 A N 0.058 122.609 122.820 -0.449 0.000 2.016 202 A HA -0.132 4.185 4.320 -0.005 0.000 0.217 202 A C 1.817 179.093 177.584 -0.513 0.000 1.162 202 A CA 0.729 52.184 52.037 -0.970 0.000 0.662 202 A CB -0.664 17.846 19.000 -0.817 0.000 0.812 202 A HN 0.499 nan 8.150 nan 0.000 0.450 203 Y N 1.650 121.616 120.300 -0.557 0.000 2.029 203 Y HA -0.342 4.205 4.550 -0.005 0.000 0.269 203 Y C 2.302 177.849 175.900 -0.588 0.000 1.201 203 Y CA 2.492 60.059 58.100 -0.888 0.000 1.115 203 Y CB -0.214 37.663 38.460 -0.970 0.000 0.945 203 Y HN 0.414 nan 8.280 nan 0.000 0.497 204 E N -0.120 119.749 120.200 -0.552 0.000 2.058 204 E HA -0.213 4.133 4.350 -0.005 0.000 0.194 204 E C 1.908 178.279 176.600 -0.381 0.000 0.997 204 E CA 1.608 57.721 56.400 -0.478 0.000 0.801 204 E CB -0.600 28.972 29.700 -0.212 0.000 0.746 204 E HN 0.593 nan 8.360 nan 0.000 0.450 205 D N 0.654 120.898 120.400 -0.261 0.000 2.144 205 D HA -0.054 4.583 4.640 -0.005 0.000 0.200 205 D C 1.865 178.077 176.300 -0.147 0.000 0.978 205 D CA 1.361 55.286 54.000 -0.125 0.000 0.833 205 D CB -0.242 40.579 40.800 0.036 0.000 0.961 205 D HN 0.168 nan 8.370 nan 0.000 0.470 206 A N 0.572 123.236 122.820 -0.260 0.000 1.877 206 A HA -0.150 4.167 4.320 -0.005 0.000 0.216 206 A C 2.523 179.975 177.584 -0.220 0.000 1.186 206 A CA 1.281 53.216 52.037 -0.169 0.000 0.620 206 A CB -0.803 18.081 19.000 -0.194 0.000 0.822 206 A HN 0.141 nan 8.150 nan 0.000 0.443 207 V N 0.344 119.991 119.914 -0.445 0.000 2.287 207 V HA -0.274 3.843 4.120 -0.005 0.000 0.248 207 V C 3.199 179.165 176.094 -0.212 0.000 1.053 207 V CA 2.834 64.911 62.300 -0.372 0.000 1.027 207 V CB -1.271 30.230 31.823 -0.535 0.000 0.646 207 V HN 0.764 nan 8.190 nan 0.000 0.447 208 K N 0.115 120.407 120.400 -0.181 0.000 2.063 208 K HA -0.103 4.213 4.320 -0.005 0.000 0.208 208 K C 2.243 178.821 176.600 -0.038 0.000 1.048 208 K CA 1.956 58.187 56.287 -0.094 0.000 0.928 208 K CB -1.275 31.183 32.500 -0.070 0.000 0.713 208 K HN 0.616 nan 8.250 nan 0.000 0.442 209 A N 0.551 123.369 122.820 -0.003 0.000 1.933 209 A HA -0.025 4.292 4.320 -0.005 0.000 0.218 209 A C 2.530 180.162 177.584 0.081 0.000 1.175 209 A CA 1.845 53.940 52.037 0.096 0.000 0.628 209 A CB -0.343 18.765 19.000 0.180 0.000 0.814 209 A HN 0.562 nan 8.150 nan 0.000 0.444 210 M N -1.050 118.493 119.600 -0.094 0.000 2.175 210 M HA -0.112 4.365 4.480 -0.005 0.000 0.264 210 M C 2.165 178.329 176.300 -0.227 0.000 1.063 210 M CA 1.245 56.316 55.300 -0.382 0.000 1.119 210 M CB -0.279 32.093 32.600 -0.379 0.000 1.377 210 M HN 0.337 nan 8.290 nan 0.000 0.415 211 R N -0.081 120.348 120.500 -0.117 0.000 2.241 211 R HA -0.101 4.236 4.340 -0.005 0.000 0.224 211 R C 2.094 178.382 176.300 -0.021 0.000 1.101 211 R CA 1.688 57.747 56.100 -0.069 0.000 0.995 211 R CB -0.755 29.509 30.300 -0.060 0.000 0.870 211 R HN 0.519 nan 8.270 nan 0.000 0.463 212 T N -1.831 112.734 114.554 0.018 0.000 3.055 212 T HA 0.010 4.357 4.350 -0.005 0.000 0.265 212 T C 0.969 175.720 174.700 0.084 0.000 1.111 212 T CA 0.079 62.213 62.100 0.057 0.000 1.118 212 T CB 0.083 69.006 68.868 0.090 0.000 0.909 212 T HN 0.076 nan 8.240 nan 0.000 0.501 213 L N 0.815 122.096 121.223 0.098 0.000 4.429 213 L HA -0.126 4.210 4.340 -0.005 0.000 0.422 213 L C 0.011 177.031 176.870 0.249 0.000 1.149 213 L CA 1.017 55.946 54.840 0.149 0.000 0.972 213 L CB -2.985 39.118 42.059 0.073 0.000 2.059 213 L HN 0.499 nan 8.230 nan 0.000 0.870 214 T N 0.423 115.152 114.554 0.291 0.000 2.864 214 T HA 0.546 4.893 4.350 -0.005 0.000 0.310 214 T C -2.233 172.526 174.700 0.097 0.000 1.040 214 T CA -1.154 61.047 62.100 0.168 0.000 0.977 214 T CB 1.967 70.893 68.868 0.097 0.000 0.976 214 T HN -0.123 nan 8.240 nan 0.000 0.459 215 P HA 0.168 nan 4.420 nan 0.000 0.271 215 P C 1.125 178.299 177.300 -0.209 0.000 1.218 215 P CA -0.344 62.424 63.100 -0.554 0.000 0.780 215 P CB 0.600 31.983 31.700 -0.529 0.000 0.901 216 T N -1.882 112.598 114.554 -0.122 0.000 3.051 216 T HA 0.077 4.424 4.350 -0.005 0.000 0.255 216 T C 0.214 174.757 174.700 -0.261 0.000 1.085 216 T CA 0.727 62.798 62.100 -0.048 0.000 1.109 216 T CB -0.440 68.526 68.868 0.165 0.000 0.921 216 T HN 0.427 nan 8.240 nan 0.000 0.488 217 H N -0.571 118.437 119.070 -0.104 0.000 2.930 217 H HA 0.703 5.256 4.556 -0.005 0.000 0.371 217 H C -1.225 174.038 175.328 -0.109 0.000 1.169 217 H CA -1.079 54.927 56.048 -0.070 0.000 1.157 217 H CB 1.690 31.459 29.762 0.011 0.000 1.789 217 H HN 0.129 nan 8.280 nan 0.000 0.547 218 I N 2.827 123.381 120.570 -0.028 0.000 2.529 218 I HA 0.377 4.544 4.170 -0.005 0.000 0.284 218 I C -0.756 175.240 176.117 -0.202 0.000 1.088 218 I CA -0.947 60.264 61.300 -0.148 0.000 1.062 218 I CB 1.444 39.335 38.000 -0.182 0.000 1.218 218 I HN 0.365 nan 8.210 nan 0.000 0.442 219 V N 1.932 121.736 119.914 -0.183 0.000 3.074 219 V HA 0.658 4.775 4.120 -0.005 0.000 0.314 219 V C -1.064 174.952 176.094 -0.130 0.000 1.117 219 V CA -0.739 61.438 62.300 -0.206 0.000 1.014 219 V CB 2.513 34.324 31.823 -0.019 0.000 1.057 219 V HN 0.328 nan 8.190 nan 0.000 0.438 220 F N 1.178 121.050 119.950 -0.131 0.000 2.450 220 F HA 0.569 5.093 4.527 -0.005 0.000 0.332 220 F C 1.257 176.949 175.800 -0.179 0.000 1.093 220 F CA -0.917 56.974 58.000 -0.180 0.000 1.003 220 F CB 0.702 39.602 39.000 -0.167 0.000 1.151 220 F HN 0.926 nan 8.300 nan 0.000 0.474 221 N N 1.399 120.084 118.700 -0.025 0.000 2.721 221 N HA -0.244 4.492 4.740 -0.005 0.000 0.249 221 N C 1.034 176.515 175.510 -0.049 0.000 1.072 221 N CA 0.707 53.698 53.050 -0.098 0.000 0.710 221 N CB -0.642 37.765 38.487 -0.133 0.000 0.993 221 N HN 1.157 nan 8.380 nan 0.000 0.547 222 G N -2.016 106.781 108.800 -0.004 0.000 2.184 222 G HA2 -0.070 3.886 3.960 -0.005 0.000 0.264 222 G HA3 -0.070 3.886 3.960 -0.005 0.000 0.264 222 G C 0.006 174.950 174.900 0.073 0.000 0.975 222 G CA 0.825 45.969 45.100 0.073 0.000 0.642 222 G HN 1.352 nan 8.290 nan 0.000 0.536 223 A N -1.617 121.213 122.820 0.017 0.000 2.597 223 A HA 0.746 5.063 4.320 -0.005 0.000 0.292 223 A C -0.259 177.300 177.584 -0.042 0.000 1.057 223 A CA 0.073 52.098 52.037 -0.020 0.000 0.674 223 A CB 1.006 19.971 19.000 -0.058 0.000 1.278 223 A HN 1.427 nan 8.150 nan 0.000 0.416 224 V N 1.469 121.359 119.914 -0.040 0.000 2.599 224 V HA 0.415 4.531 4.120 -0.005 0.000 0.300 224 V C 1.666 177.722 176.094 -0.062 0.000 1.034 224 V CA 1.789 64.054 62.300 -0.058 0.000 1.115 224 V CB 0.459 32.269 31.823 -0.022 0.000 0.934 224 V HN 2.460 nan 8.190 nan 0.000 0.485 225 G N 4.004 112.751 108.800 -0.088 0.000 2.168 225 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.257 225 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.257 225 G C 0.985 175.851 174.900 -0.056 0.000 0.997 225 G CA 0.565 45.620 45.100 -0.075 0.000 0.708 225 G HN 1.401 nan 8.290 nan 0.000 0.520 226 A N -0.755 122.022 122.820 -0.072 0.000 2.019 226 A HA 0.301 4.618 4.320 -0.005 0.000 0.219 226 A C 1.851 179.378 177.584 -0.096 0.000 1.164 226 A CA 1.543 53.515 52.037 -0.109 0.000 0.644 226 A CB -0.077 18.860 19.000 -0.104 0.000 0.805 226 A HN 0.906 nan 8.150 nan 0.000 0.449 227 L N 0.895 122.085 121.223 -0.055 0.000 3.094 227 L HA 0.201 4.538 4.340 -0.005 0.000 0.254 227 L C 0.363 177.200 176.870 -0.056 0.000 1.298 227 L CA -0.018 54.786 54.840 -0.059 0.000 1.050 227 L CB -0.141 41.869 42.059 -0.082 0.000 1.420 227 L HN 0.460 nan 8.230 nan 0.000 0.548 228 T N -4.644 109.900 114.554 -0.017 0.000 2.888 228 T HA 0.778 5.125 4.350 -0.005 0.000 0.288 228 T C 0.786 175.553 174.700 0.111 0.000 1.063 228 T CA 0.078 62.160 62.100 -0.030 0.000 1.010 228 T CB 2.540 71.287 68.868 -0.202 0.000 1.214 228 T HN 0.272 nan 8.240 nan 0.000 0.533 229 G N 0.840 109.748 108.800 0.180 0.000 2.629 229 G HA2 -0.372 3.585 3.960 -0.005 0.000 0.313 229 G HA3 -0.372 3.585 3.960 -0.005 0.000 0.313 229 G C 0.942 175.862 174.900 0.034 0.000 1.217 229 G CA 1.490 46.658 45.100 0.113 0.000 0.994 229 G HN 1.630 nan 8.290 nan 0.000 0.549 230 D N -0.552 119.808 120.400 -0.067 0.000 2.371 230 D HA 0.117 4.754 4.640 -0.005 0.000 0.221 230 D C 1.751 177.853 176.300 -0.330 0.000 0.986 230 D CA 1.796 55.672 54.000 -0.207 0.000 0.899 230 D CB -0.431 40.191 40.800 -0.297 0.000 0.902 230 D HN 0.707 nan 8.370 nan 0.000 0.530 231 H N -1.024 118.061 119.070 0.026 0.000 2.594 231 H HA 0.555 5.108 4.556 -0.005 0.000 0.279 231 H C 1.186 176.477 175.328 -0.061 0.000 1.042 231 H CA 0.255 56.303 56.048 0.000 0.000 1.177 231 H CB 0.173 29.927 29.762 -0.013 0.000 1.524 231 H HN 0.513 nan 8.280 nan 0.000 0.537 232 A N 1.652 124.495 122.820 0.038 0.000 2.520 232 A HA 0.211 4.528 4.320 -0.005 0.000 0.235 232 A C 0.577 178.049 177.584 -0.188 0.000 1.065 232 A CA -0.262 51.759 52.037 -0.026 0.000 0.764 232 A CB 0.116 19.169 19.000 0.089 0.000 1.002 232 A HN 0.330 nan 8.150 nan 0.000 0.502 233 L N 1.652 122.576 121.223 -0.499 0.000 2.426 233 L HA 0.367 4.704 4.340 -0.005 0.000 0.271 233 L C 1.078 177.706 176.870 -0.403 0.000 1.169 233 L CA -0.161 54.152 54.840 -0.878 0.000 0.836 233 L CB 0.698 41.611 42.059 -1.912 0.000 1.112 233 L HN 0.914 nan 8.230 nan 0.000 0.465 234 T N -0.104 114.409 114.554 -0.068 0.000 2.940 234 T HA 0.915 5.262 4.350 -0.005 0.000 0.288 234 T C -0.410 174.470 174.700 0.300 0.000 1.033 234 T CA -0.518 61.675 62.100 0.155 0.000 1.033 234 T CB 2.394 71.353 68.868 0.151 0.000 1.079 234 T HN 0.879 nan 8.240 nan 0.000 0.496 235 A N 0.220 123.122 122.820 0.137 0.000 2.515 235 A HA 0.891 5.208 4.320 -0.005 0.000 0.292 235 A C -1.317 176.243 177.584 -0.039 0.000 1.065 235 A CA -0.674 51.406 52.037 0.071 0.000 0.641 235 A CB 0.535 19.524 19.000 -0.018 0.000 1.306 235 A HN 1.847 nan 8.150 nan 0.000 0.441 236 A N -0.474 122.346 122.820 -0.000 0.000 2.469 236 A HA 0.734 5.051 4.320 -0.005 0.000 0.299 236 A C -0.545 177.074 177.584 0.058 0.000 1.098 236 A CA -0.452 51.597 52.037 0.019 0.000 0.737 236 A CB 1.036 20.066 19.000 0.049 0.000 1.312 236 A HN 1.778 nan 8.150 nan 0.000 0.414 237 V N 1.384 121.344 119.914 0.076 0.000 2.557 237 V HA 0.401 4.518 4.120 -0.005 0.000 0.301 237 V C 1.536 177.678 176.094 0.081 0.000 1.026 237 V CA 2.200 64.566 62.300 0.109 0.000 1.137 237 V CB 0.194 32.071 31.823 0.090 0.000 0.917 237 V HN 2.128 nan 8.190 nan 0.000 0.484 238 G N 3.824 112.668 108.800 0.075 0.000 2.238 238 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.217 238 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.217 238 G C 0.063 174.988 174.900 0.041 0.000 0.996 238 G CA -0.043 45.081 45.100 0.039 0.000 0.632 238 G HN 0.635 nan 8.290 nan 0.000 0.503 239 E N 0.784 121.032 120.200 0.080 0.000 2.331 239 E HA 0.528 4.875 4.350 -0.005 0.000 0.272 239 E C 0.070 176.684 176.600 0.024 0.000 1.036 239 E CA -0.497 55.948 56.400 0.074 0.000 0.864 239 E CB 0.637 30.408 29.700 0.118 0.000 1.035 239 E HN 0.270 nan 8.360 nan 0.000 0.408 240 R N 1.327 121.801 120.500 -0.044 0.000 2.221 240 R HA 0.315 4.652 4.340 -0.005 0.000 0.327 240 R C -0.850 175.271 176.300 -0.299 0.000 1.033 240 R CA -0.332 55.611 56.100 -0.261 0.000 0.887 240 R CB 0.968 31.160 30.300 -0.181 0.000 1.057 240 R HN 0.179 nan 8.270 nan 0.000 0.455 241 V N 4.474 124.151 119.914 -0.394 0.000 2.555 241 V HA 0.391 4.508 4.120 -0.005 0.000 0.302 241 V C -0.891 175.018 176.094 -0.308 0.000 1.038 241 V CA -0.973 61.216 62.300 -0.185 0.000 0.887 241 V CB 1.893 33.797 31.823 0.136 0.000 0.991 241 V HN 0.504 nan 8.190 nan 0.000 0.434 242 L N 5.905 126.984 121.223 -0.241 0.000 2.296 242 L HA 0.683 5.020 4.340 -0.005 0.000 0.286 242 L C -0.582 176.259 176.870 -0.049 0.000 1.023 242 L CA 0.072 54.793 54.840 -0.199 0.000 0.812 242 L CB 1.662 43.410 42.059 -0.518 0.000 1.223 242 L HN 0.459 nan 8.230 nan 0.000 0.421 243 V N 6.263 126.222 119.914 0.075 0.000 2.326 243 V HA 0.369 4.486 4.120 -0.005 0.000 0.281 243 V C -0.129 176.083 176.094 0.196 0.000 1.015 243 V CA -0.721 61.660 62.300 0.135 0.000 0.823 243 V CB 1.496 33.377 31.823 0.097 0.000 1.009 243 V HN 0.514 nan 8.190 nan 0.000 0.436 244 V N 4.691 124.717 119.914 0.187 0.000 2.498 244 V HA 0.343 4.460 4.120 -0.005 0.000 0.279 244 V C -0.217 176.090 176.094 0.356 0.000 1.048 244 V CA -0.246 62.203 62.300 0.248 0.000 0.967 244 V CB 1.036 32.956 31.823 0.161 0.000 0.988 244 V HN 0.934 nan 8.190 nan 0.000 0.473 245 H N 2.868 122.093 119.070 0.259 0.000 2.689 245 H HA 0.623 5.176 4.556 -0.005 0.000 0.346 245 H C -0.275 175.172 175.328 0.199 0.000 1.037 245 H CA -0.248 55.930 56.048 0.217 0.000 1.234 245 H CB 1.467 31.387 29.762 0.264 0.000 1.572 245 H HN 0.782 nan 8.280 nan 0.000 0.524 246 S N 4.513 120.409 115.700 0.327 0.000 2.566 246 S HA 0.458 4.925 4.470 -0.005 0.000 0.298 246 S C -0.984 173.734 174.600 0.197 0.000 1.083 246 S CA -0.961 57.392 58.200 0.256 0.000 0.978 246 S CB 2.433 65.765 63.200 0.219 0.000 1.073 246 S HN 0.619 nan 8.310 nan 0.000 0.491 247 Q N 0.622 120.504 119.800 0.137 0.000 2.526 247 Q HA 0.468 4.805 4.340 -0.005 0.000 0.238 247 Q C 0.021 176.044 176.000 0.038 0.000 0.866 247 Q CA -0.343 55.511 55.803 0.085 0.000 0.801 247 Q CB 1.501 30.305 28.738 0.109 0.000 1.380 247 Q HN 0.981 nan 8.270 nan 0.000 0.446 248 A N 3.049 125.864 122.820 -0.008 0.000 2.206 248 A HA -0.037 4.280 4.320 -0.005 0.000 0.211 248 A C 1.159 178.709 177.584 -0.057 0.000 1.158 248 A CA 1.621 53.630 52.037 -0.047 0.000 0.761 248 A CB 0.077 19.024 19.000 -0.088 0.000 0.801 248 A HN 0.651 nan 8.150 nan 0.000 0.473 249 N N -1.992 116.697 118.700 -0.018 0.000 2.028 249 N HA 0.111 4.848 4.740 -0.005 0.000 0.230 249 N C 0.107 175.637 175.510 0.033 0.000 1.354 249 N CA -0.096 52.952 53.050 -0.003 0.000 0.855 249 N CB 0.544 39.032 38.487 0.001 0.000 1.111 249 N HN 0.303 nan 8.380 nan 0.000 0.480 250 R N 0.392 120.915 120.500 0.039 0.000 2.673 250 R HA 0.286 4.623 4.340 -0.005 0.000 0.281 250 R C -1.420 174.902 176.300 0.037 0.000 0.991 250 R CA -0.596 55.533 56.100 0.047 0.000 0.896 250 R CB 0.958 31.295 30.300 0.060 0.000 1.201 250 R HN 0.027 nan 8.270 nan 0.000 0.457 251 D N 1.247 121.666 120.400 0.030 0.000 2.449 251 D HA 0.087 4.724 4.640 -0.005 0.000 0.236 251 D C -0.184 176.117 176.300 0.002 0.000 1.149 251 D CA 0.956 54.967 54.000 0.018 0.000 0.878 251 D CB 1.346 42.153 40.800 0.011 0.000 1.198 251 D HN 0.441 nan 8.370 nan 0.000 0.446 252 T N -0.147 114.395 114.554 -0.020 0.000 2.843 252 T HA 0.616 4.963 4.350 -0.005 0.000 0.302 252 T C -1.538 173.080 174.700 -0.138 0.000 1.232 252 T CA -0.987 61.076 62.100 -0.061 0.000 1.009 252 T CB 0.977 69.830 68.868 -0.024 0.000 1.254 252 T HN 0.514 nan 8.240 nan 0.000 0.504 253 R N 2.010 122.384 120.500 -0.209 0.000 2.734 253 R HA 0.397 4.734 4.340 -0.005 0.000 0.268 253 R C -3.251 172.764 176.300 -0.475 0.000 1.785 253 R CA -1.765 54.155 56.100 -0.301 0.000 1.461 253 R CB 0.778 30.972 30.300 -0.176 0.000 1.308 253 R HN 0.319 nan 8.270 nan 0.000 0.586 254 P HA 0.019 nan 4.420 nan 0.000 0.269 254 P C -1.049 175.586 177.300 -1.108 0.000 1.215 254 P CA 0.164 62.678 63.100 -0.975 0.000 0.780 254 P CB 0.422 31.529 31.700 -0.989 0.000 0.898 255 H N 1.117 119.701 119.070 -0.811 0.000 3.087 255 H HA 0.490 5.043 4.556 -0.005 0.000 0.348 255 H C -1.927 173.327 175.328 -0.124 0.000 1.092 255 H CA -0.833 54.946 56.048 -0.450 0.000 1.285 255 H CB 0.643 30.323 29.762 -0.137 0.000 1.875 255 H HN 0.177 nan 8.280 nan 0.000 0.512 256 L N 6.699 127.713 121.223 -0.349 0.000 2.272 256 L HA 0.420 4.757 4.340 -0.005 0.000 0.284 256 L C -0.854 175.852 176.870 -0.273 0.000 1.045 256 L CA -0.247 54.558 54.840 -0.060 0.000 0.842 256 L CB -0.008 42.010 42.059 -0.069 0.000 1.224 256 L HN 0.642 nan 8.230 nan 0.000 0.430 257 I N 6.459 127.079 120.570 0.083 0.000 2.664 257 I HA 0.198 4.365 4.170 -0.005 0.000 0.284 257 I C 1.410 177.640 176.117 0.188 0.000 1.154 257 I CA 0.975 62.397 61.300 0.204 0.000 1.402 257 I CB -0.084 38.114 38.000 0.329 0.000 1.395 257 I HN 0.926 nan 8.210 nan 0.000 0.545 258 G N 4.118 112.968 108.800 0.084 0.000 2.176 258 G HA2 -0.144 3.813 3.960 -0.005 0.000 0.232 258 G HA3 -0.144 3.813 3.960 -0.005 0.000 0.232 258 G C 0.239 175.258 174.900 0.198 0.000 0.986 258 G CA -0.232 44.920 45.100 0.087 0.000 0.643 258 G HN 1.006 nan 8.290 nan 0.000 0.522 259 G N -1.485 107.290 108.800 -0.042 0.000 3.135 259 G HA2 0.791 4.748 3.960 -0.005 0.000 0.278 259 G HA3 0.791 4.748 3.960 -0.005 0.000 0.278 259 G C -0.963 173.484 174.900 -0.755 0.000 1.302 259 G CA -0.110 44.802 45.100 -0.314 0.000 0.880 259 G HN 0.603 nan 8.290 nan 0.000 0.574 260 H N -2.443 116.151 119.070 -0.793 0.000 2.928 260 H HA 0.589 5.142 4.556 -0.005 0.000 0.285 260 H C -0.118 174.970 175.328 -0.400 0.000 1.438 260 H CA -0.106 55.737 56.048 -0.342 0.000 1.176 260 H CB 1.757 31.473 29.762 -0.076 0.000 1.864 260 H HN 0.807 nan 8.280 nan 0.000 0.567 261 G N 0.186 108.993 108.800 0.010 0.000 2.873 261 G HA2 0.169 4.126 3.960 -0.005 0.000 0.340 261 G HA3 0.169 4.126 3.960 -0.005 0.000 0.340 261 G C -0.317 174.485 174.900 -0.164 0.000 1.171 261 G CA -0.409 44.557 45.100 -0.224 0.000 1.113 261 G HN 0.535 nan 8.290 nan 0.000 0.471 262 D N 1.089 121.477 120.400 -0.021 0.000 2.123 262 D HA -0.091 4.546 4.640 -0.005 0.000 0.196 262 D C -0.139 175.702 176.300 -0.765 0.000 0.992 262 D CA 1.640 55.445 54.000 -0.325 0.000 0.833 262 D CB 0.088 40.737 40.800 -0.250 0.000 0.954 262 D HN 0.481 nan 8.370 nan 0.000 0.455 263 Y N -0.646 119.570 120.300 -0.140 0.000 2.327 263 Y HA 0.444 4.991 4.550 -0.005 0.000 0.325 263 Y C -0.454 175.144 175.900 -0.503 0.000 0.999 263 Y CA -0.808 57.054 58.100 -0.397 0.000 1.195 263 Y CB 2.000 40.202 38.460 -0.429 0.000 1.132 263 Y HN -0.397 nan 8.280 nan 0.000 0.455 264 V N 2.782 122.360 119.914 -0.560 0.000 2.588 264 V HA 0.334 4.451 4.120 -0.005 0.000 0.304 264 V C -0.961 174.821 176.094 -0.521 0.000 1.042 264 V CA -1.073 60.902 62.300 -0.541 0.000 0.877 264 V CB 2.153 33.518 31.823 -0.763 0.000 0.996 264 V HN 0.754 nan 8.190 nan 0.000 0.425 265 W N 3.506 124.767 121.300 -0.064 0.000 2.313 265 W HA 0.405 5.063 4.660 -0.004 0.000 0.315 265 W C 1.002 177.499 176.519 -0.037 0.000 0.917 265 W CA -0.411 56.933 57.345 -0.001 0.000 1.626 265 W CB 1.247 30.766 29.460 0.098 0.000 1.574 265 W HN 0.848 nan 8.180 nan 0.000 0.395 266 A N 1.533 124.403 122.820 0.083 0.000 1.948 266 A HA -0.229 4.088 4.320 -0.005 0.000 0.220 266 A C 1.895 179.567 177.584 0.147 0.000 1.177 266 A CA 2.574 54.703 52.037 0.152 0.000 0.636 266 A CB -0.558 18.547 19.000 0.175 0.000 0.815 266 A HN 0.404 nan 8.150 nan 0.000 0.449 267 T N -4.244 110.371 114.554 0.101 0.000 3.163 267 T HA 0.427 4.774 4.350 -0.005 0.000 0.252 267 T C 1.263 175.931 174.700 -0.054 0.000 1.056 267 T CA 0.897 63.020 62.100 0.039 0.000 0.947 267 T CB -0.032 68.853 68.868 0.028 0.000 1.016 267 T HN 1.660 nan 8.240 nan 0.000 0.554 268 G N 2.071 110.856 108.800 -0.025 0.000 2.187 268 G HA2 -0.252 3.704 3.960 -0.005 0.000 0.261 268 G HA3 -0.252 3.704 3.960 -0.005 0.000 0.261 268 G C -0.109 174.406 174.900 -0.643 0.000 1.000 268 G CA -0.014 44.928 45.100 -0.264 0.000 0.718 268 G HN 0.545 nan 8.290 nan 0.000 0.519 269 K N 0.101 120.273 120.400 -0.379 0.000 2.316 269 K HA 0.490 4.807 4.320 -0.005 0.000 0.267 269 K C 0.659 177.125 176.600 -0.223 0.000 1.025 269 K CA -1.260 54.777 56.287 -0.417 0.000 0.896 269 K CB 0.580 32.970 32.500 -0.184 0.000 1.124 269 K HN 0.001 nan 8.250 nan 0.000 0.451 270 F N 1.003 120.804 119.950 -0.248 0.000 2.408 270 F HA -0.014 4.509 4.527 -0.005 0.000 0.300 270 F C 1.821 177.599 175.800 -0.037 0.000 1.090 270 F CA 0.633 58.433 58.000 -0.333 0.000 1.427 270 F CB -0.362 38.380 39.000 -0.431 0.000 1.070 270 F HN 0.356 nan 8.300 nan 0.000 0.549 271 R N 0.067 120.666 120.500 0.163 0.000 2.280 271 R HA -0.009 4.328 4.340 -0.005 0.000 0.207 271 R C 0.214 176.617 176.300 0.173 0.000 1.043 271 R CA 0.276 56.464 56.100 0.147 0.000 1.006 271 R CB -0.258 30.103 30.300 0.102 0.000 0.885 271 R HN 0.228 nan 8.270 nan 0.000 0.467 272 N N 1.689 120.529 118.700 0.232 0.000 2.509 272 N HA 0.193 4.930 4.740 -0.005 0.000 0.287 272 N C -2.471 173.236 175.510 0.329 0.000 1.121 272 N CA -1.384 51.804 53.050 0.230 0.000 0.977 272 N CB 1.166 39.779 38.487 0.210 0.000 1.167 272 N HN -0.034 nan 8.380 nan 0.000 0.476 273 P HA 0.203 nan 4.420 nan 0.000 0.275 273 P C -2.564 174.701 177.300 -0.059 0.000 1.228 273 P CA -0.936 62.236 63.100 0.120 0.000 0.786 273 P CB 0.249 31.975 31.700 0.044 0.000 0.927 274 P HA 0.159 nan 4.420 nan 0.000 0.274 274 P C -0.532 176.519 177.300 -0.415 0.000 1.246 274 P CA 0.005 62.591 63.100 -0.858 0.000 0.795 274 P CB 0.718 31.606 31.700 -1.352 0.000 1.006 275 D N 0.908 121.062 120.400 -0.410 0.000 2.210 275 D HA 0.324 4.960 4.640 -0.005 0.000 0.249 275 D C 0.283 176.418 176.300 -0.275 0.000 1.078 275 D CA -0.088 53.764 54.000 -0.247 0.000 0.875 275 D CB 0.855 41.544 40.800 -0.184 0.000 1.175 275 D HN 0.222 nan 8.370 nan 0.000 0.440 276 L N 1.434 122.527 121.223 -0.216 0.000 2.375 276 L HA 0.238 4.575 4.340 -0.005 0.000 0.268 276 L C 0.578 177.317 176.870 -0.218 0.000 1.058 276 L CA -0.837 53.838 54.840 -0.275 0.000 0.803 276 L CB 0.665 42.584 42.059 -0.233 0.000 1.212 276 L HN 0.275 nan 8.230 nan 0.000 0.451 277 D N 0.459 120.704 120.400 -0.259 0.000 2.737 277 D HA -0.159 4.478 4.640 -0.005 0.000 0.233 277 D C -0.080 176.196 176.300 -0.039 0.000 1.155 277 D CA 0.816 54.712 54.000 -0.173 0.000 0.667 277 D CB -0.716 39.975 40.800 -0.182 0.000 1.060 277 D HN 0.482 nan 8.370 nan 0.000 0.427 278 Q N 0.206 119.991 119.800 -0.025 0.000 2.313 278 Q HA 0.069 4.406 4.340 -0.005 0.000 0.266 278 Q C 1.777 177.971 176.000 0.322 0.000 0.989 278 Q CA 0.308 56.189 55.803 0.131 0.000 0.890 278 Q CB 0.895 29.695 28.738 0.103 0.000 1.200 278 Q HN 0.615 nan 8.270 nan 0.000 0.396 279 E N 1.059 121.452 120.200 0.320 0.000 2.102 279 E HA 0.030 4.377 4.350 -0.005 0.000 0.190 279 E C -0.300 176.512 176.600 0.353 0.000 0.971 279 E CA 0.579 57.161 56.400 0.304 0.000 0.821 279 E CB 0.424 30.257 29.700 0.221 0.000 0.777 279 E HN 0.366 nan 8.360 nan 0.000 0.460 280 T N 0.698 115.419 114.554 0.280 0.000 2.993 280 T HA 0.439 4.786 4.350 -0.005 0.000 0.312 280 T C -1.820 172.989 174.700 0.182 0.000 1.115 280 T CA -0.801 61.314 62.100 0.026 0.000 1.027 280 T CB 1.113 69.901 68.868 -0.133 0.000 1.116 280 T HN 0.385 nan 8.240 nan 0.000 0.464 281 W N 2.635 123.938 121.300 0.005 0.000 2.864 281 W HA 0.826 5.482 4.660 -0.005 0.000 0.343 281 W C -1.490 175.016 176.519 -0.022 0.000 1.109 281 W CA -1.333 56.007 57.345 -0.007 0.000 1.192 281 W CB 0.957 30.419 29.460 0.003 0.000 1.426 281 W HN 0.415 nan 8.180 nan 0.000 0.529 282 L N 4.316 125.623 121.223 0.140 0.000 2.275 282 L HA 0.544 4.881 4.340 -0.005 0.000 0.288 282 L C -0.932 175.996 176.870 0.097 0.000 1.046 282 L CA -0.879 53.987 54.840 0.044 0.000 0.805 282 L CB 0.864 42.945 42.059 0.037 0.000 1.193 282 L HN 0.701 nan 8.230 nan 0.000 0.426 283 I N 7.416 128.014 120.570 0.046 0.000 2.354 283 I HA 0.294 4.461 4.170 -0.005 0.000 0.286 283 I C -2.109 174.039 176.117 0.052 0.000 1.007 283 I CA -1.910 59.438 61.300 0.079 0.000 1.167 283 I CB 1.819 39.865 38.000 0.076 0.000 1.320 283 I HN 0.426 nan 8.210 nan 0.000 0.458 284 P HA 0.034 nan 4.420 nan 0.000 0.269 284 P C 0.270 177.606 177.300 0.060 0.000 1.215 284 P CA -0.171 62.960 63.100 0.052 0.000 0.780 284 P CB 0.542 32.275 31.700 0.055 0.000 0.898 285 G N 0.797 109.629 108.800 0.053 0.000 2.380 285 G HA2 0.354 4.311 3.960 -0.005 0.000 0.242 285 G HA3 0.354 4.311 3.960 -0.005 0.000 0.242 285 G C 0.856 175.802 174.900 0.077 0.000 1.298 285 G CA 0.234 45.367 45.100 0.055 0.000 0.878 285 G HN 0.883 nan 8.290 nan 0.000 0.542 286 G N 0.960 109.812 108.800 0.087 0.000 2.132 286 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.228 286 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.228 286 G C 0.280 175.311 174.900 0.217 0.000 1.000 286 G CA 0.483 45.686 45.100 0.172 0.000 0.693 286 G HN 1.177 nan 8.290 nan 0.000 0.515 287 T N -0.555 114.074 114.554 0.126 0.000 2.896 287 T HA 0.840 5.187 4.350 -0.005 0.000 0.297 287 T C -0.171 174.573 174.700 0.075 0.000 1.108 287 T CA 0.196 62.359 62.100 0.106 0.000 1.004 287 T CB 2.195 71.112 68.868 0.082 0.000 1.159 287 T HN 1.537 nan 8.240 nan 0.000 0.499 288 A N 0.604 123.443 122.820 0.031 0.000 2.365 288 A HA 0.952 5.269 4.320 -0.005 0.000 0.318 288 A C 0.041 177.646 177.584 0.035 0.000 1.091 288 A CA -0.575 51.490 52.037 0.047 0.000 0.763 288 A CB 1.472 20.463 19.000 -0.015 0.000 1.248 288 A HN 1.104 nan 8.150 nan 0.000 0.442 289 G N -0.672 108.214 108.800 0.143 0.000 2.730 289 G HA2 0.845 4.802 3.960 -0.005 0.000 0.289 289 G HA3 0.845 4.802 3.960 -0.005 0.000 0.289 289 G C -0.851 174.194 174.900 0.243 0.000 1.341 289 G CA -0.123 45.084 45.100 0.179 0.000 0.932 289 G HN 1.808 nan 8.290 nan 0.000 0.481 290 A N -1.028 121.964 122.820 0.287 0.000 2.488 290 A HA 0.907 5.224 4.320 -0.005 0.000 0.298 290 A C -0.461 177.315 177.584 0.320 0.000 1.044 290 A CA 0.015 52.255 52.037 0.339 0.000 0.693 290 A CB 1.561 20.800 19.000 0.398 0.000 1.272 290 A HN 2.129 nan 8.150 nan 0.000 0.402 291 A N 1.282 124.241 122.820 0.232 0.000 2.371 291 A HA 0.808 5.125 4.320 -0.005 0.000 0.311 291 A C -1.353 176.364 177.584 0.221 0.000 1.068 291 A CA -0.403 51.668 52.037 0.057 0.000 0.744 291 A CB 0.866 19.760 19.000 -0.177 0.000 1.239 291 A HN 1.466 nan 8.150 nan 0.000 0.435 292 F N 2.228 122.239 119.950 0.102 0.000 2.482 292 F HA 0.714 5.237 4.527 -0.005 0.000 0.331 292 F C -1.186 174.704 175.800 0.150 0.000 1.115 292 F CA -0.613 57.493 58.000 0.177 0.000 0.955 292 F CB 1.487 40.681 39.000 0.323 0.000 1.136 292 F HN 0.616 nan 8.300 nan 0.000 0.452 293 Y N 3.160 123.336 120.300 -0.208 0.000 2.519 293 Y HA 0.457 5.004 4.550 -0.005 0.000 0.336 293 Y C -1.268 174.389 175.900 -0.405 0.000 1.089 293 Y CA -0.868 57.085 58.100 -0.245 0.000 1.025 293 Y CB 1.954 40.154 38.460 -0.433 0.000 1.318 293 Y HN 0.535 nan 8.280 nan 0.000 0.452 294 T N 6.600 120.606 114.554 -0.913 0.000 2.758 294 T HA 0.390 4.737 4.350 -0.005 0.000 0.285 294 T C -0.795 173.286 174.700 -1.031 0.000 0.981 294 T CA -0.282 61.408 62.100 -0.683 0.000 0.965 294 T CB -0.136 68.548 68.868 -0.307 0.000 0.927 294 T HN 0.346 nan 8.240 nan 0.000 0.448 295 F N 2.464 122.138 119.950 -0.461 0.000 2.543 295 F HA 0.247 4.770 4.527 -0.005 0.000 0.375 295 F C 1.711 177.418 175.800 -0.155 0.000 1.075 295 F CA -0.242 57.602 58.000 -0.261 0.000 1.225 295 F CB 0.629 39.552 39.000 -0.128 0.000 1.099 295 F HN 0.470 nan 8.300 nan 0.000 0.561 296 R N 0.655 121.219 120.500 0.107 0.000 2.404 296 R HA 0.194 4.531 4.340 -0.005 0.000 0.237 296 R C -0.344 175.991 176.300 0.059 0.000 0.907 296 R CA 0.146 56.274 56.100 0.047 0.000 1.063 296 R CB 0.500 30.790 30.300 -0.016 0.000 1.134 296 R HN 0.530 nan 8.270 nan 0.000 0.529 297 Q N 0.302 120.225 119.800 0.205 0.000 2.315 297 Q HA 0.358 4.695 4.340 -0.005 0.000 0.273 297 Q C -2.645 173.549 176.000 0.325 0.000 1.053 297 Q CA -2.069 53.798 55.803 0.107 0.000 0.817 297 Q CB 2.863 31.551 28.738 -0.082 0.000 1.326 297 Q HN -0.057 nan 8.270 nan 0.000 0.423 298 P HA 0.482 nan 4.420 nan 0.000 0.289 298 P C 0.120 177.611 177.300 0.318 0.000 1.299 298 P CA 0.323 63.595 63.100 0.287 0.000 0.766 298 P CB 0.836 32.682 31.700 0.244 0.000 1.226 299 G N -2.161 106.773 108.800 0.223 0.000 2.422 299 G HA2 -0.019 3.938 3.960 -0.005 0.000 0.607 299 G HA3 -0.019 3.938 3.960 -0.005 0.000 0.607 299 G C -1.404 173.571 174.900 0.126 0.000 1.270 299 G CA -0.536 44.642 45.100 0.130 0.000 0.992 299 G HN 0.462 nan 8.290 nan 0.000 0.499 300 V N 0.675 120.599 119.914 0.017 0.000 2.481 300 V HA 0.697 4.814 4.120 -0.005 0.000 0.286 300 V C -0.519 175.584 176.094 0.016 0.000 1.042 300 V CA -0.310 62.021 62.300 0.051 0.000 0.928 300 V CB 1.166 32.944 31.823 -0.075 0.000 0.986 300 V HN 0.650 nan 8.190 nan 0.000 0.462 301 Y N 1.764 122.161 120.300 0.161 0.000 2.499 301 Y HA 0.733 5.280 4.550 -0.005 0.000 0.347 301 Y C 0.282 176.382 175.900 0.334 0.000 0.987 301 Y CA -0.753 57.494 58.100 0.244 0.000 1.044 301 Y CB 2.088 40.733 38.460 0.310 0.000 1.245 301 Y HN 0.677 nan 8.280 nan 0.000 0.461 302 A N 2.345 125.464 122.820 0.498 0.000 2.288 302 A HA 0.543 4.860 4.320 -0.005 0.000 0.320 302 A C -2.029 175.870 177.584 0.524 0.000 1.217 302 A CA -0.552 51.809 52.037 0.539 0.000 0.840 302 A CB 0.205 19.480 19.000 0.459 0.000 1.179 302 A HN 0.664 nan 8.150 nan 0.000 0.504 303 Y N 3.675 124.212 120.300 0.395 0.000 2.369 303 Y HA 0.506 5.053 4.550 -0.005 0.000 0.337 303 Y C -0.153 175.940 175.900 0.321 0.000 0.961 303 Y CA -0.677 57.623 58.100 0.333 0.000 1.186 303 Y CB 1.196 39.868 38.460 0.352 0.000 1.139 303 Y HN 0.814 nan 8.280 nan 0.000 0.494 304 V N 3.290 123.117 119.914 -0.145 0.000 3.102 304 V HA 0.571 4.688 4.120 -0.005 0.000 0.312 304 V C -0.944 175.025 176.094 -0.209 0.000 1.135 304 V CA -1.217 60.997 62.300 -0.143 0.000 1.022 304 V CB 2.066 33.735 31.823 -0.256 0.000 1.056 304 V HN 0.773 nan 8.190 nan 0.000 0.436 305 N N 1.282 119.891 118.700 -0.151 0.000 2.406 305 N HA 0.149 4.886 4.740 -0.005 0.000 0.251 305 N C 0.471 175.869 175.510 -0.187 0.000 1.069 305 N CA 0.008 52.971 53.050 -0.145 0.000 0.947 305 N CB 0.248 38.663 38.487 -0.120 0.000 1.111 305 N HN 0.946 nan 8.380 nan 0.000 0.497 306 H N 2.988 121.917 119.070 -0.234 0.000 2.606 306 H HA -0.032 4.521 4.556 -0.005 0.000 0.283 306 H C -0.430 174.802 175.328 -0.160 0.000 1.084 306 H CA 0.382 56.298 56.048 -0.219 0.000 1.191 306 H CB -0.299 29.285 29.762 -0.296 0.000 1.289 306 H HN 0.612 nan 8.280 nan 0.000 0.628 307 N N 0.691 119.351 118.700 -0.067 0.000 2.558 307 N HA 0.056 4.793 4.740 -0.005 0.000 0.233 307 N C 1.171 176.619 175.510 -0.104 0.000 1.038 307 N CA -0.311 52.710 53.050 -0.047 0.000 0.934 307 N CB 0.366 38.819 38.487 -0.056 0.000 1.175 307 N HN 0.144 nan 8.380 nan 0.000 0.512 308 L N 2.855 124.023 121.223 -0.092 0.000 2.137 308 L HA -0.253 4.084 4.340 -0.005 0.000 0.213 308 L C 1.727 178.601 176.870 0.007 0.000 1.085 308 L CA 1.158 55.968 54.840 -0.052 0.000 0.760 308 L CB -0.434 41.638 42.059 0.021 0.000 0.893 308 L HN 0.694 nan 8.230 nan 0.000 0.434 309 I N -0.330 120.229 120.570 -0.018 0.000 2.252 309 I HA -0.247 3.920 4.170 -0.005 0.000 0.245 309 I C 2.450 178.524 176.117 -0.071 0.000 1.102 309 I CA 1.336 62.625 61.300 -0.019 0.000 1.385 309 I CB -0.307 37.678 38.000 -0.024 0.000 1.064 309 I HN 0.255 nan 8.210 nan 0.000 0.414 310 E N 0.909 121.043 120.200 -0.111 0.000 2.150 310 E HA -0.177 4.170 4.350 -0.005 0.000 0.193 310 E C 2.296 178.744 176.600 -0.254 0.000 0.985 310 E CA 1.188 57.493 56.400 -0.158 0.000 0.814 310 E CB -0.127 29.487 29.700 -0.144 0.000 0.752 310 E HN 0.534 nan 8.360 nan 0.000 0.466 311 A N 0.590 123.209 122.820 -0.335 0.000 1.855 311 A HA -0.072 4.245 4.320 -0.005 0.000 0.213 311 A C 1.654 178.857 177.584 -0.636 0.000 1.195 311 A CA 0.946 52.625 52.037 -0.597 0.000 0.610 311 A CB -0.406 18.090 19.000 -0.840 0.000 0.837 311 A HN 0.157 nan 8.150 nan 0.000 0.444 312 F N -0.398 119.470 119.950 -0.137 0.000 2.698 312 F HA 0.178 4.702 4.527 -0.005 0.000 0.295 312 F C 2.203 177.947 175.800 -0.092 0.000 1.124 312 F CA 0.633 58.571 58.000 -0.104 0.000 1.426 312 F CB 0.272 39.221 39.000 -0.085 0.000 1.120 312 F HN 0.141 nan 8.300 nan 0.000 0.583 313 E N -0.467 119.748 120.200 0.026 0.000 2.175 313 E HA 0.135 4.481 4.350 -0.005 0.000 0.195 313 E C 1.971 178.527 176.600 -0.073 0.000 0.934 313 E CA 0.574 56.966 56.400 -0.013 0.000 0.870 313 E CB -0.301 29.388 29.700 -0.018 0.000 0.838 313 E HN 0.214 nan 8.360 nan 0.000 0.474 314 L N -0.613 120.540 121.223 -0.116 0.000 2.446 314 L HA 0.263 4.600 4.340 -0.005 0.000 0.219 314 L C 1.521 178.302 176.870 -0.150 0.000 1.116 314 L CA 1.255 56.006 54.840 -0.149 0.000 0.844 314 L CB 0.040 42.009 42.059 -0.149 0.000 0.970 314 L HN 0.348 nan 8.230 nan 0.000 0.457 315 G N -1.552 107.127 108.800 -0.201 0.000 2.229 315 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.189 315 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.189 315 G C 0.662 175.281 174.900 -0.468 0.000 1.000 315 G CA -0.143 44.808 45.100 -0.247 0.000 0.663 315 G HN 0.443 nan 8.290 nan 0.000 0.493 316 A N 0.399 122.859 122.820 -0.599 0.000 3.048 316 A HA 0.810 5.127 4.320 -0.005 0.000 0.264 316 A C 0.735 177.673 177.584 -1.077 0.000 1.796 316 A CA 1.394 52.776 52.037 -1.091 0.000 1.445 316 A CB -0.888 17.669 19.000 -0.739 0.000 1.074 316 A HN 2.073 nan 8.150 nan 0.000 0.621 317 A N 0.329 122.632 122.820 -0.862 0.000 2.488 317 A HA 0.810 5.127 4.320 -0.005 0.000 0.298 317 A C -0.011 177.520 177.584 -0.087 0.000 1.044 317 A CA 0.097 51.914 52.037 -0.366 0.000 0.693 317 A CB 1.121 19.833 19.000 -0.480 0.000 1.272 317 A HN 1.444 nan 8.150 nan 0.000 0.402 318 G N 0.387 109.304 108.800 0.194 0.000 2.798 318 G HA2 0.701 4.658 3.960 -0.005 0.000 0.286 318 G HA3 0.701 4.658 3.960 -0.005 0.000 0.286 318 G C -1.488 173.500 174.900 0.148 0.000 1.389 318 G CA -0.510 44.657 45.100 0.112 0.000 0.894 318 G HN 0.732 nan 8.290 nan 0.000 0.488 319 H N -1.276 117.868 119.070 0.123 0.000 2.834 319 H HA 0.682 5.235 4.556 -0.005 0.000 0.369 319 H C -1.516 173.845 175.328 0.054 0.000 1.174 319 H CA -1.200 54.945 56.048 0.162 0.000 1.165 319 H CB 1.984 31.823 29.762 0.128 0.000 1.820 319 H HN 0.291 nan 8.280 nan 0.000 0.558 320 F N 0.669 120.779 119.950 0.266 0.000 2.547 320 F HA 0.362 4.885 4.527 -0.005 0.000 0.316 320 F C -0.127 175.740 175.800 0.112 0.000 1.121 320 F CA -0.584 57.482 58.000 0.109 0.000 0.911 320 F CB 1.644 40.705 39.000 0.102 0.000 1.179 320 F HN 0.131 nan 8.300 nan 0.000 0.443 321 K N 4.016 124.551 120.400 0.224 0.000 2.425 321 K HA 0.606 4.923 4.320 -0.005 0.000 0.259 321 K C -1.416 175.235 176.600 0.084 0.000 0.978 321 K CA -0.586 55.791 56.287 0.149 0.000 0.883 321 K CB 1.958 34.514 32.500 0.094 0.000 1.110 321 K HN 0.316 nan 8.250 nan 0.000 0.436 322 V N 2.701 122.659 119.914 0.073 0.000 2.435 322 V HA 0.301 4.418 4.120 -0.005 0.000 0.290 322 V C 0.406 176.535 176.094 0.059 0.000 1.030 322 V CA -0.768 61.511 62.300 -0.035 0.000 0.881 322 V CB 1.535 33.251 31.823 -0.179 0.000 0.983 322 V HN 0.850 nan 8.190 nan 0.000 0.445 323 T N 1.218 115.798 114.554 0.043 0.000 2.943 323 T HA 0.935 5.282 4.350 -0.005 0.000 0.284 323 T C 0.131 174.879 174.700 0.080 0.000 1.015 323 T CA 0.080 62.221 62.100 0.069 0.000 1.042 323 T CB 1.836 70.738 68.868 0.057 0.000 1.055 323 T HN 1.626 nan 8.240 nan 0.000 0.500 324 G N 0.339 109.195 108.800 0.094 0.000 2.362 324 G HA2 0.272 4.228 3.960 -0.005 0.000 0.288 324 G HA3 0.272 4.228 3.960 -0.005 0.000 0.288 324 G C -1.668 173.305 174.900 0.122 0.000 1.305 324 G CA -0.815 44.343 45.100 0.096 0.000 0.910 324 G HN 0.980 nan 8.290 nan 0.000 0.518 325 E N -0.098 120.170 120.200 0.114 0.000 2.216 325 E HA 0.380 4.726 4.350 -0.005 0.000 0.279 325 E C -0.301 176.406 176.600 0.177 0.000 0.997 325 E CA -0.965 55.520 56.400 0.141 0.000 0.817 325 E CB 1.052 30.812 29.700 0.099 0.000 1.096 325 E HN 0.565 nan 8.360 nan 0.000 0.393 326 W N 4.894 126.222 121.300 0.046 0.000 2.190 326 W HA 0.092 4.749 4.660 -0.005 0.000 0.330 326 W C -0.485 176.062 176.519 0.048 0.000 1.299 326 W CA -0.203 57.172 57.345 0.049 0.000 1.215 326 W CB 0.881 30.363 29.460 0.036 0.000 1.147 326 W HN 0.508 nan 8.180 nan 0.000 0.563 327 N N 4.542 122.859 118.700 -0.638 0.000 2.699 327 N HA 0.019 4.756 4.740 -0.005 0.000 0.232 327 N C 0.458 175.711 175.510 -0.427 0.000 1.027 327 N CA -0.025 52.792 53.050 -0.388 0.000 0.920 327 N CB 0.284 38.585 38.487 -0.311 0.000 1.148 327 N HN 0.376 nan 8.380 nan 0.000 0.509 328 D N 1.263 121.652 120.400 -0.018 0.000 2.309 328 D HA -0.179 4.458 4.640 -0.005 0.000 0.212 328 D C 0.686 177.033 176.300 0.078 0.000 0.968 328 D CA 0.938 55.050 54.000 0.186 0.000 0.882 328 D CB 0.415 41.371 40.800 0.259 0.000 0.918 328 D HN 0.658 nan 8.370 nan 0.000 0.503 329 D N -0.105 120.298 120.400 0.004 0.000 2.183 329 D HA -0.119 4.518 4.640 -0.005 0.000 0.203 329 D C 1.930 178.222 176.300 -0.013 0.000 0.969 329 D CA 0.393 54.395 54.000 0.004 0.000 0.842 329 D CB 0.139 40.934 40.800 -0.008 0.000 0.957 329 D HN -0.028 nan 8.370 nan 0.000 0.484 330 L N -0.316 120.865 121.223 -0.071 0.000 2.095 330 L HA 0.317 4.654 4.340 -0.005 0.000 0.204 330 L C 0.791 177.650 176.870 -0.017 0.000 1.080 330 L CA 1.099 55.894 54.840 -0.074 0.000 0.759 330 L CB -0.298 41.660 42.059 -0.169 0.000 0.914 330 L HN 0.228 nan 8.230 nan 0.000 0.439 331 M N -2.025 117.582 119.600 0.012 0.000 2.414 331 M HA 0.398 4.875 4.480 -0.005 0.000 0.287 331 M C -1.332 175.206 176.300 0.396 0.000 1.181 331 M CA -0.129 55.287 55.300 0.193 0.000 0.933 331 M CB 2.110 34.868 32.600 0.263 0.000 1.732 331 M HN -0.104 nan 8.290 nan 0.000 0.486 332 T N 1.106 115.837 114.554 0.294 0.000 2.893 332 T HA 0.347 4.694 4.350 -0.005 0.000 0.337 332 T C -1.794 172.983 174.700 0.128 0.000 1.587 332 T CA -0.408 61.842 62.100 0.250 0.000 1.066 332 T CB 1.870 70.863 68.868 0.208 0.000 1.414 332 T HN 0.665 nan 8.240 nan 0.000 0.488 333 S N 2.416 118.156 115.700 0.066 0.000 2.439 333 S HA 0.529 4.996 4.470 -0.005 0.000 0.282 333 S C 0.108 174.726 174.600 0.031 0.000 1.170 333 S CA -0.548 57.669 58.200 0.028 0.000 1.054 333 S CB -0.053 63.138 63.200 -0.015 0.000 0.956 333 S HN 0.570 nan 8.310 nan 0.000 0.490 334 V N 6.168 126.102 119.914 0.033 0.000 2.637 334 V HA 0.199 4.316 4.120 -0.005 0.000 0.296 334 V C 0.180 176.285 176.094 0.018 0.000 1.046 334 V CA -0.432 61.886 62.300 0.030 0.000 1.066 334 V CB 1.179 33.020 31.823 0.031 0.000 0.968 334 V HN 0.651 nan 8.190 nan 0.000 0.483 335 V N 5.610 125.535 119.914 0.018 0.000 2.407 335 V HA 0.371 4.488 4.120 -0.005 0.000 0.278 335 V C 0.504 176.606 176.094 0.012 0.000 1.037 335 V CA -0.812 61.495 62.300 0.012 0.000 0.900 335 V CB 1.466 33.296 31.823 0.012 0.000 0.983 335 V HN 0.775 nan 8.190 nan 0.000 0.459 336 K N 4.065 124.470 120.400 0.009 0.000 2.827 336 K HA 0.299 4.616 4.320 -0.005 0.000 0.222 336 K C -2.072 174.533 176.600 0.008 0.000 1.114 336 K CA -1.181 55.112 56.287 0.009 0.000 1.206 336 K CB -0.277 32.228 32.500 0.008 0.000 1.035 336 K HN 0.524 nan 8.250 nan 0.000 0.464 337 P HA 0.396 nan 4.420 nan 0.000 0.208 337 P C -1.091 176.214 177.300 0.008 0.000 1.863 337 P CA -0.278 62.826 63.100 0.007 0.000 1.037 337 P CB 0.874 32.578 31.700 0.007 0.000 1.881 338 A N -0.294 122.530 122.820 0.008 0.000 2.549 338 A HA 0.563 4.880 4.320 -0.005 0.000 0.291 338 A C 0.106 177.695 177.584 0.008 0.000 1.034 338 A CA -0.416 51.626 52.037 0.008 0.000 0.655 338 A CB 0.394 19.399 19.000 0.010 0.000 1.299 338 A HN -0.062 nan 8.150 nan 0.000 0.427 339 S N -0.467 115.238 115.700 0.008 0.000 2.728 339 S HA 0.374 4.841 4.470 -0.005 0.000 0.257 339 S C 0.243 174.847 174.600 0.008 0.000 1.060 339 S CA 0.789 58.994 58.200 0.007 0.000 1.126 339 S CB -0.044 63.160 63.200 0.006 0.000 1.099 339 S HN 1.114 nan 8.310 nan 0.000 0.617 340 M N 0.000 119.605 119.600 0.008 0.000 2.572 340 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 340 M CA 0.000 55.305 55.300 0.008 0.000 0.988 340 M CB 0.000 32.604 32.600 0.007 0.000 1.302 340 M HN 0.000 nan 8.290 nan 0.000 0.411