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 1ei1_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNSSDSSSIK VLKGLDAVRK RPGMYIGDTD DGTGLHHMVF EVVDNAIDEA DATA SEQUENCE LAGHCKEIIV TIHADNSVSV QDDGRGIPTG IHPEEGVSAA EVIMTVLHAG DATA SEQUENCE GKFDDNSYKV SGGLHGVGVS VVNALSQKLE LVIQREGKIH RQIYEHGVPQ DATA SEQUENCE APLAVTGETE KTGTMVRFWP SLETFTNVTE FEYEILAKRL RELSFLDSGV DATA SEQUENCE SIRLRDKRDG KEDHFHYEGG IKAFVEYLNK NKTPIHPNIF YFSTEKDGIG DATA SEQUENCE VEVALQWNDG FQENIYCFTN NIPQRDGGTH LAGFRAAMTR TLNAYMDKEG DATA SEQUENCE YSKKAKVSAT GDDAREGLIA VVSVKVPDPK FSSQTKDKLV SSEVKSAVEQ DATA SEQUENCE QMNELLAEYL LENPTDAKIV VGKIIDAARA REAARRAREM T 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 3 N N 0.742 119.441 118.700 -0.001 0.000 1.872 3 N HA 0.172 4.912 4.740 0.000 0.000 0.223 3 N C -1.125 174.385 175.510 -0.001 0.000 1.424 3 N CA 0.417 53.467 53.050 -0.001 0.000 0.710 3 N CB 1.271 39.758 38.487 -0.000 0.000 1.074 3 N HN 0.279 nan 8.380 nan 0.000 0.544 4 S N 1.330 117.030 115.700 -0.001 0.000 3.455 4 S HA 0.229 4.699 4.470 0.000 0.000 0.288 4 S C 0.131 174.731 174.600 -0.000 0.000 1.231 4 S CA -0.374 57.826 58.200 -0.001 0.000 1.031 4 S CB -0.503 62.696 63.200 -0.001 0.000 1.570 4 S HN 0.281 nan 8.310 nan 0.000 0.519 5 S N 0.440 116.140 115.700 -0.000 0.000 2.486 5 S HA 0.347 4.817 4.470 0.000 0.000 0.144 5 S C -0.954 173.646 174.600 0.000 0.000 1.542 5 S CA -1.074 57.126 58.200 -0.000 0.000 1.262 5 S CB 0.171 63.371 63.200 -0.000 0.000 1.462 5 S HN 0.597 nan 8.310 nan 0.000 0.381 6 D N 0.571 120.971 120.400 0.000 0.000 2.506 6 D HA 0.465 5.105 4.640 0.000 0.000 0.254 6 D C 1.362 177.663 176.300 0.001 0.000 1.089 6 D CA -0.466 53.534 54.000 0.000 0.000 1.050 6 D CB 0.518 41.318 40.800 0.000 0.000 1.221 6 D HN 0.215 nan 8.370 nan 0.000 0.589 7 S N -0.409 115.291 115.700 0.001 0.000 2.400 7 S HA -0.192 4.278 4.470 0.000 0.000 0.232 7 S C 1.642 176.243 174.600 0.001 0.000 1.025 7 S CA 1.240 59.441 58.200 0.001 0.000 0.993 7 S CB -0.808 62.393 63.200 0.002 0.000 0.808 7 S HN 0.413 nan 8.310 nan 0.000 0.478 8 S N 1.618 117.319 115.700 0.001 0.000 2.474 8 S HA -0.022 4.449 4.470 0.000 0.000 0.235 8 S C 1.999 176.600 174.600 0.001 0.000 0.997 8 S CA 0.898 59.099 58.200 0.001 0.000 0.949 8 S CB -0.533 62.667 63.200 0.000 0.000 0.766 8 S HN 0.719 nan 8.310 nan 0.000 0.517 9 S N 1.126 116.826 115.700 0.001 0.000 2.382 9 S HA -0.011 4.459 4.470 0.000 0.000 0.228 9 S C 0.713 175.314 174.600 0.001 0.000 1.027 9 S CA 0.510 58.710 58.200 0.000 0.000 0.991 9 S CB -0.308 62.892 63.200 0.000 0.000 0.823 9 S HN 0.253 nan 8.310 nan 0.000 0.469 10 I N 2.904 123.475 120.570 0.002 0.000 2.517 10 I HA 0.268 4.439 4.170 0.000 0.000 0.285 10 I C 0.233 176.352 176.117 0.003 0.000 1.106 10 I CA 0.260 61.561 61.300 0.003 0.000 1.402 10 I CB 0.348 38.350 38.000 0.003 0.000 1.399 10 I HN 0.282 nan 8.210 nan 0.000 0.535 11 K N 5.618 126.020 120.400 0.004 0.000 2.164 11 K HA 0.622 4.942 4.320 0.000 0.000 0.258 11 K C -1.318 175.286 176.600 0.007 0.000 0.951 11 K CA -0.564 55.725 56.287 0.004 0.000 0.844 11 K CB 1.677 34.178 32.500 0.002 0.000 1.099 11 K HN 0.341 nan 8.250 nan 0.000 0.435 12 V N 5.878 125.796 119.914 0.007 0.000 2.350 12 V HA 0.290 4.410 4.120 0.000 0.000 0.285 12 V C -0.411 175.689 176.094 0.009 0.000 1.014 12 V CA -0.846 61.461 62.300 0.010 0.000 0.831 12 V CB 1.078 32.908 31.823 0.011 0.000 1.000 12 V HN 0.696 nan 8.190 nan 0.000 0.433 13 L N 6.081 127.311 121.223 0.011 0.000 2.295 13 L HA 0.430 4.770 4.340 0.000 0.000 0.288 13 L C 0.433 177.307 176.870 0.007 0.000 1.079 13 L CA -0.350 54.493 54.840 0.006 0.000 0.830 13 L CB 0.333 42.394 42.059 0.005 0.000 1.200 13 L HN 0.505 nan 8.230 nan 0.000 0.438 14 K N 2.275 122.677 120.400 0.004 0.000 2.098 14 K HA 0.556 4.876 4.320 0.000 0.000 0.257 14 K C 0.849 177.448 176.600 -0.002 0.000 0.999 14 K CA 0.306 56.596 56.287 0.006 0.000 0.924 14 K CB 1.521 34.026 32.500 0.009 0.000 1.028 14 K HN 0.706 nan 8.250 nan 0.000 0.466 15 G N 0.920 109.721 108.800 0.001 0.000 2.602 15 G HA2 -0.297 3.663 3.960 0.000 0.000 0.310 15 G HA3 -0.297 3.663 3.960 0.000 0.000 0.310 15 G C 0.262 175.140 174.900 -0.037 0.000 1.183 15 G CA 0.049 45.145 45.100 -0.007 0.000 0.979 15 G HN 0.426 nan 8.290 nan 0.000 0.545 16 L N 1.974 123.170 121.223 -0.046 0.000 2.728 16 L HA 0.270 4.610 4.340 0.000 0.000 0.238 16 L C 1.959 178.772 176.870 -0.095 0.000 1.143 16 L CA 0.891 55.674 54.840 -0.095 0.000 0.937 16 L CB -0.353 41.656 42.059 -0.083 0.000 1.225 16 L HN 0.438 nan 8.230 nan 0.000 0.507 17 D N 1.217 121.582 120.400 -0.058 0.000 2.182 17 D HA -0.157 4.483 4.640 0.000 0.000 0.201 17 D C 2.206 178.472 176.300 -0.056 0.000 0.986 17 D CA 1.460 55.430 54.000 -0.050 0.000 0.847 17 D CB 0.360 41.143 40.800 -0.029 0.000 0.942 17 D HN 0.271 nan 8.370 nan 0.000 0.467 18 A N 0.430 123.215 122.820 -0.058 0.000 1.877 18 A HA -0.158 4.162 4.320 0.000 0.000 0.216 18 A C 2.520 180.063 177.584 -0.068 0.000 1.186 18 A CA 1.526 53.546 52.037 -0.028 0.000 0.620 18 A CB -0.757 18.250 19.000 0.012 0.000 0.822 18 A HN 0.161 nan 8.150 nan 0.000 0.443 19 V N -0.066 119.703 119.914 -0.242 0.000 2.295 19 V HA -0.281 3.839 4.120 0.000 0.000 0.246 19 V C 2.584 178.593 176.094 -0.142 0.000 1.049 19 V CA 2.257 64.344 62.300 -0.353 0.000 1.024 19 V CB -0.918 30.597 31.823 -0.514 0.000 0.648 19 V HN 0.505 nan 8.190 nan 0.000 0.447 20 R N -0.002 120.429 120.500 -0.115 0.000 2.096 20 R HA -0.196 4.144 4.340 0.000 0.000 0.235 20 R C 2.399 178.658 176.300 -0.069 0.000 1.127 20 R CA 1.643 57.691 56.100 -0.087 0.000 0.968 20 R CB -0.260 29.994 30.300 -0.077 0.000 0.861 20 R HN 0.394 nan 8.270 nan 0.000 0.440 21 K N 0.512 120.884 120.400 -0.047 0.000 2.001 21 K HA -0.050 4.270 4.320 0.000 0.000 0.208 21 K C 0.414 177.009 176.600 -0.008 0.000 1.048 21 K CA 1.355 57.627 56.287 -0.026 0.000 0.932 21 K CB 0.379 32.873 32.500 -0.009 0.000 0.715 21 K HN -0.143 nan 8.250 nan 0.000 0.437 22 R N 0.313 120.831 120.500 0.029 0.000 3.057 22 R HA 0.233 4.573 4.340 0.000 0.000 0.291 22 R C -2.329 174.043 176.300 0.120 0.000 1.394 22 R CA -1.950 54.189 56.100 0.064 0.000 1.630 22 R CB 0.533 30.890 30.300 0.094 0.000 1.268 22 R HN 0.194 nan 8.270 nan 0.000 0.621 23 P HA -0.116 nan 4.420 nan 0.000 0.218 23 P C 1.496 178.850 177.300 0.089 0.000 1.148 23 P CA 1.257 64.381 63.100 0.040 0.000 0.822 23 P CB 0.337 31.970 31.700 -0.111 0.000 0.784 24 G N 1.288 110.110 108.800 0.036 0.000 2.529 24 G HA2 -0.333 3.627 3.960 0.000 0.000 0.219 24 G HA3 -0.333 3.627 3.960 0.000 0.000 0.219 24 G C 1.365 176.261 174.900 -0.007 0.000 1.177 24 G CA 1.699 46.807 45.100 0.015 0.000 0.773 24 G HN 0.399 nan 8.290 nan 0.000 0.573 25 M N -1.811 117.766 119.600 -0.038 0.000 2.700 25 M HA 0.282 4.762 4.480 0.000 0.000 0.249 25 M C 1.781 177.876 176.300 -0.342 0.000 1.082 25 M CA 1.240 56.427 55.300 -0.189 0.000 1.077 25 M CB -0.167 32.277 32.600 -0.260 0.000 1.477 25 M HN 0.266 nan 8.290 nan 0.000 0.529 26 Y N -0.772 119.505 120.300 -0.039 0.000 2.594 26 Y HA 0.298 4.847 4.550 -0.000 0.000 0.283 26 Y C 1.713 177.593 175.900 -0.033 0.000 1.140 26 Y CA 0.009 58.089 58.100 -0.034 0.000 1.261 26 Y CB 0.510 38.953 38.460 -0.029 0.000 1.358 26 Y HN 0.160 nan 8.280 nan 0.000 0.513 27 I N -0.863 119.788 120.570 0.134 0.000 4.181 27 I HA 0.391 4.561 4.170 0.000 0.000 0.331 27 I C 0.968 177.081 176.117 -0.006 0.000 1.312 27 I CA 0.930 62.276 61.300 0.076 0.000 1.146 27 I CB 0.137 38.264 38.000 0.212 0.000 1.074 27 I HN 0.282 nan 8.210 nan 0.000 0.402 28 G N 0.407 109.204 108.800 -0.005 0.000 2.484 28 G HA2 -0.241 3.719 3.960 0.000 0.000 0.225 28 G HA3 -0.241 3.719 3.960 0.000 0.000 0.225 28 G C -0.527 174.397 174.900 0.040 0.000 1.250 28 G CA -0.066 45.029 45.100 -0.008 0.000 0.926 28 G HN 0.216 nan 8.290 nan 0.000 0.581 29 D N 1.640 122.075 120.400 0.059 0.000 2.358 29 D HA 0.386 5.026 4.640 0.000 0.000 0.258 29 D C 1.854 178.236 176.300 0.137 0.000 1.223 29 D CA 0.833 54.878 54.000 0.075 0.000 0.886 29 D CB 0.695 41.537 40.800 0.070 0.000 1.120 29 D HN 0.706 nan 8.370 nan 0.000 0.482 30 T N 0.036 114.652 114.554 0.103 0.000 3.144 30 T HA 0.027 4.377 4.350 0.000 0.000 0.249 30 T C 0.875 175.688 174.700 0.189 0.000 1.089 30 T CA -0.207 61.981 62.100 0.146 0.000 0.989 30 T CB 0.526 69.310 68.868 -0.141 0.000 0.992 30 T HN 0.414 nan 8.240 nan 0.000 0.540 31 D N 1.236 121.717 120.400 0.134 0.000 2.457 31 D HA -0.062 4.578 4.640 0.000 0.000 0.254 31 D C 0.887 177.244 176.300 0.095 0.000 1.097 31 D CA 0.535 54.598 54.000 0.105 0.000 0.870 31 D CB 0.454 41.291 40.800 0.061 0.000 1.253 31 D HN 0.432 nan 8.370 nan 0.000 0.500 32 D N -0.339 120.118 120.400 0.094 0.000 2.339 32 D HA 0.120 4.760 4.640 0.000 0.000 0.217 32 D C 1.491 177.844 176.300 0.089 0.000 1.050 32 D CA 1.054 55.100 54.000 0.077 0.000 0.856 32 D CB 0.402 41.239 40.800 0.061 0.000 0.922 32 D HN 0.348 nan 8.370 nan 0.000 0.518 33 G N -0.332 108.542 108.800 0.123 0.000 2.234 33 G HA2 -0.361 3.600 3.960 0.000 0.000 0.235 33 G HA3 -0.361 3.600 3.960 0.000 0.000 0.235 33 G C 1.261 176.301 174.900 0.234 0.000 0.997 33 G CA 0.539 45.737 45.100 0.163 0.000 0.623 33 G HN 0.353 nan 8.290 nan 0.000 0.514 34 T N 0.910 115.565 114.554 0.169 0.000 2.580 34 T HA -0.018 4.332 4.350 0.000 0.000 0.265 34 T C 2.528 177.371 174.700 0.238 0.000 1.063 34 T CA 2.700 64.909 62.100 0.181 0.000 1.170 34 T CB -0.887 68.060 68.868 0.132 0.000 0.863 34 T HN 1.063 nan 8.240 nan 0.000 0.418 35 G N 1.045 109.989 108.800 0.239 0.000 2.422 35 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 35 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 35 G C 1.561 176.593 174.900 0.220 0.000 1.146 35 G CA 0.865 46.155 45.100 0.316 0.000 0.769 35 G HN 0.398 nan 8.290 nan 0.000 0.547 36 L N 0.321 121.534 121.223 -0.015 0.000 1.990 36 L HA -0.115 4.225 4.340 0.000 0.000 0.213 36 L C 2.652 179.373 176.870 -0.248 0.000 1.072 36 L CA 2.322 56.839 54.840 -0.538 0.000 0.755 36 L CB -0.740 40.964 42.059 -0.591 0.000 0.889 36 L HN 0.339 nan 8.230 nan 0.000 0.432 37 H N -2.615 116.386 119.070 -0.115 0.000 2.457 37 H HA -0.116 4.440 4.556 -0.000 0.000 0.294 37 H C 2.014 176.983 175.328 -0.598 0.000 1.064 37 H CA 1.497 57.374 56.048 -0.285 0.000 1.330 37 H CB -0.306 29.301 29.762 -0.259 0.000 1.395 37 H HN 0.556 nan 8.280 nan 0.000 0.541 38 H N -0.183 118.829 119.070 -0.096 0.000 2.456 38 H HA -0.090 4.466 4.556 0.000 0.000 0.296 38 H C 1.927 177.234 175.328 -0.034 0.000 1.079 38 H CA 1.121 57.203 56.048 0.057 0.000 1.322 38 H CB 0.086 29.950 29.762 0.171 0.000 1.388 38 H HN 0.171 nan 8.280 nan 0.000 0.538 39 M N -0.485 119.101 119.600 -0.023 0.000 2.080 39 M HA -0.172 4.308 4.480 0.000 0.000 0.260 39 M C 2.207 178.327 176.300 -0.299 0.000 1.068 39 M CA 1.011 56.205 55.300 -0.178 0.000 1.109 39 M CB -0.563 31.909 32.600 -0.214 0.000 1.342 39 M HN 0.245 nan 8.290 nan 0.000 0.405 40 V N -0.093 119.729 119.914 -0.154 0.000 2.307 40 V HA -0.247 3.873 4.120 0.000 0.000 0.245 40 V C 2.229 178.287 176.094 -0.061 0.000 1.045 40 V CA 1.610 63.862 62.300 -0.079 0.000 1.024 40 V CB -0.968 30.683 31.823 -0.287 0.000 0.651 40 V HN 0.177 nan 8.190 nan 0.000 0.449 41 F N 0.471 120.353 119.950 -0.114 0.000 2.216 41 F HA -0.072 4.455 4.527 -0.000 0.000 0.300 41 F C 2.492 178.141 175.800 -0.252 0.000 1.085 41 F CA 0.617 58.495 58.000 -0.204 0.000 1.326 41 F CB -0.966 37.858 39.000 -0.293 0.000 1.027 41 F HN 0.204 nan 8.300 nan 0.000 0.497 42 E N 0.378 120.512 120.200 -0.109 0.000 2.077 42 E HA -0.126 4.224 4.350 0.000 0.000 0.193 42 E C 2.570 179.121 176.600 -0.083 0.000 0.989 42 E CA 1.200 57.540 56.400 -0.101 0.000 0.800 42 E CB -0.665 28.988 29.700 -0.077 0.000 0.746 42 E HN 0.261 nan 8.360 nan 0.000 0.452 43 V N 1.125 120.984 119.914 -0.090 0.000 2.244 43 V HA -0.211 3.909 4.120 0.000 0.000 0.244 43 V C 2.656 178.738 176.094 -0.021 0.000 1.042 43 V CA 1.426 63.691 62.300 -0.059 0.000 1.006 43 V CB -0.804 30.999 31.823 -0.033 0.000 0.641 43 V HN 0.035 nan 8.190 nan 0.000 0.446 44 V N 0.612 120.533 119.914 0.011 0.000 2.317 44 V HA -0.332 3.788 4.120 0.000 0.000 0.251 44 V C 2.333 178.417 176.094 -0.017 0.000 1.065 44 V CA 2.367 64.676 62.300 0.016 0.000 1.049 44 V CB -0.908 30.954 31.823 0.065 0.000 0.651 44 V HN 0.561 nan 8.190 nan 0.000 0.450 45 D N 0.155 120.534 120.400 -0.035 0.000 2.158 45 D HA -0.159 4.481 4.640 0.000 0.000 0.197 45 D C 2.060 178.313 176.300 -0.078 0.000 0.995 45 D CA 1.269 55.228 54.000 -0.067 0.000 0.846 45 D CB -0.454 40.294 40.800 -0.087 0.000 0.941 45 D HN 0.419 nan 8.370 nan 0.000 0.456 46 N N 0.548 119.204 118.700 -0.073 0.000 2.166 46 N HA -0.091 4.649 4.740 0.000 0.000 0.186 46 N C 1.718 177.212 175.510 -0.027 0.000 1.019 46 N CA 1.230 54.232 53.050 -0.081 0.000 0.856 46 N CB -0.311 38.138 38.487 -0.063 0.000 0.993 46 N HN 0.148 nan 8.380 nan 0.000 0.426 47 A N 1.105 123.921 122.820 -0.008 0.000 1.930 47 A HA -0.027 4.293 4.320 0.000 0.000 0.217 47 A C 2.086 179.682 177.584 0.020 0.000 1.175 47 A CA 0.705 52.754 52.037 0.019 0.000 0.627 47 A CB -0.338 18.668 19.000 0.011 0.000 0.815 47 A HN 0.109 nan 8.150 nan 0.000 0.443 48 I N 0.655 121.219 120.570 -0.011 0.000 2.361 48 I HA -0.181 3.989 4.170 0.000 0.000 0.251 48 I C 1.444 177.561 176.117 0.001 0.000 1.133 48 I CA 1.467 62.755 61.300 -0.020 0.000 1.413 48 I CB -1.282 36.686 38.000 -0.053 0.000 1.073 48 I HN 0.277 nan 8.210 nan 0.000 0.424 49 D N 0.598 120.992 120.400 -0.010 0.000 2.144 49 D HA -0.142 4.498 4.640 0.000 0.000 0.200 49 D C 2.115 178.550 176.300 0.226 0.000 0.978 49 D CA 0.780 54.784 54.000 0.007 0.000 0.833 49 D CB -0.051 40.595 40.800 -0.256 0.000 0.961 49 D HN 0.246 nan 8.370 nan 0.000 0.470 50 E N 0.540 120.886 120.200 0.243 0.000 2.150 50 E HA -0.080 4.270 4.350 0.000 0.000 0.193 50 E C 1.998 178.705 176.600 0.179 0.000 0.985 50 E CA 0.676 57.249 56.400 0.288 0.000 0.814 50 E CB -0.103 29.714 29.700 0.195 0.000 0.752 50 E HN 0.217 nan 8.360 nan 0.000 0.466 51 A N 0.757 123.636 122.820 0.099 0.000 1.897 51 A HA -0.078 4.242 4.320 0.000 0.000 0.215 51 A C 2.334 179.932 177.584 0.023 0.000 1.181 51 A CA 0.756 52.817 52.037 0.040 0.000 0.620 51 A CB -0.582 18.425 19.000 0.012 0.000 0.821 51 A HN 0.184 nan 8.150 nan 0.000 0.443 52 L N -0.734 120.517 121.223 0.047 0.000 2.141 52 L HA -0.131 4.209 4.340 0.000 0.000 0.209 52 L C 2.737 179.636 176.870 0.048 0.000 1.094 52 L CA 0.916 55.779 54.840 0.039 0.000 0.763 52 L CB -0.219 41.870 42.059 0.051 0.000 0.908 52 L HN 0.418 nan 8.230 nan 0.000 0.437 53 A N -0.582 122.300 122.820 0.103 0.000 2.235 53 A HA 0.228 4.548 4.320 0.000 0.000 0.208 53 A C 1.600 179.040 177.584 -0.240 0.000 1.172 53 A CA 0.678 52.752 52.037 0.061 0.000 0.786 53 A CB -0.614 18.527 19.000 0.236 0.000 0.804 53 A HN 0.502 nan 8.150 nan 0.000 0.479 54 G N -1.465 107.209 108.800 -0.211 0.000 2.198 54 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 54 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 54 G C 0.209 174.809 174.900 -0.501 0.000 1.042 54 G CA 0.862 45.772 45.100 -0.316 0.000 0.791 54 G HN 0.787 nan 8.290 nan 0.000 0.502 55 H N -2.010 117.062 119.070 0.004 0.000 3.205 55 H HA 0.362 4.918 4.556 0.000 0.000 0.252 55 H C 1.414 176.744 175.328 0.004 0.000 1.015 55 H CA 0.430 56.477 56.048 -0.003 0.000 1.192 55 H CB 0.925 30.678 29.762 -0.014 0.000 1.474 55 H HN 0.618 nan 8.280 nan 0.000 0.484 56 C N 1.224 120.580 119.300 0.093 0.000 2.351 56 C HA 0.451 4.911 4.460 0.000 0.000 0.326 56 C C 0.474 175.478 174.990 0.023 0.000 1.272 56 C CA -0.394 58.660 59.018 0.059 0.000 1.650 56 C CB 0.680 28.459 27.740 0.065 0.000 2.257 56 C HN 0.400 nan 8.230 nan 0.000 0.505 57 K N 1.821 122.230 120.400 0.014 0.000 2.425 57 K HA 0.309 4.630 4.320 0.000 0.000 0.201 57 K C 0.016 176.618 176.600 0.002 0.000 1.128 57 K CA 0.369 56.658 56.287 0.003 0.000 1.000 57 K CB 0.382 32.881 32.500 -0.001 0.000 0.961 57 K HN 0.837 nan 8.250 nan 0.000 0.555 58 E N 0.549 120.748 120.200 -0.001 0.000 2.292 58 E HA 0.457 4.807 4.350 0.000 0.000 0.272 58 E C -1.352 175.243 176.600 -0.009 0.000 0.881 58 E CA -0.554 55.840 56.400 -0.010 0.000 0.754 58 E CB 1.384 31.064 29.700 -0.035 0.000 1.201 58 E HN -0.053 nan 8.360 nan 0.000 0.425 59 I N 5.228 125.792 120.570 -0.010 0.000 2.499 59 I HA 0.402 4.572 4.170 0.000 0.000 0.288 59 I C -0.793 175.310 176.117 -0.023 0.000 1.048 59 I CA -0.715 60.579 61.300 -0.011 0.000 1.062 59 I CB 1.780 39.779 38.000 -0.003 0.000 1.238 59 I HN 0.475 nan 8.210 nan 0.000 0.426 60 I N 6.892 127.439 120.570 -0.039 0.000 2.418 60 I HA 0.401 4.571 4.170 0.000 0.000 0.287 60 I C -0.548 175.530 176.117 -0.065 0.000 1.008 60 I CA -0.928 60.336 61.300 -0.061 0.000 1.104 60 I CB 2.101 40.055 38.000 -0.077 0.000 1.264 60 I HN 0.265 nan 8.210 nan 0.000 0.438 61 V N 5.554 125.421 119.914 -0.077 0.000 2.417 61 V HA 0.637 4.757 4.120 0.000 0.000 0.291 61 V C -0.388 175.605 176.094 -0.169 0.000 1.024 61 V CA 0.284 62.517 62.300 -0.112 0.000 0.861 61 V CB 1.896 33.666 31.823 -0.087 0.000 0.985 61 V HN 0.771 nan 8.190 nan 0.000 0.436 62 T N 8.062 122.465 114.554 -0.251 0.000 2.824 62 T HA 0.589 4.939 4.350 0.000 0.000 0.282 62 T C -0.332 174.048 174.700 -0.534 0.000 0.993 62 T CA -0.148 61.720 62.100 -0.387 0.000 0.967 62 T CB 1.228 69.795 68.868 -0.502 0.000 0.960 62 T HN 0.631 nan 8.240 nan 0.000 0.441 63 I N 4.217 124.528 120.570 -0.431 0.000 2.304 63 I HA 0.282 4.452 4.170 0.000 0.000 0.291 63 I C 0.678 176.561 176.117 -0.388 0.000 1.018 63 I CA -0.803 60.270 61.300 -0.379 0.000 1.260 63 I CB 0.545 38.452 38.000 -0.155 0.000 1.390 63 I HN 0.517 nan 8.210 nan 0.000 0.475 64 H N 4.299 123.238 119.070 -0.219 0.000 2.508 64 H HA 0.265 4.821 4.556 0.000 0.000 0.358 64 H C 0.905 176.190 175.328 -0.072 0.000 1.212 64 H CA -0.312 55.647 56.048 -0.148 0.000 1.356 64 H CB 1.459 31.098 29.762 -0.205 0.000 1.525 64 H HN 0.724 nan 8.280 nan 0.000 0.578 65 A N 1.250 124.124 122.820 0.090 0.000 2.019 65 A HA -0.186 4.135 4.320 0.000 0.000 0.219 65 A C 1.502 179.132 177.584 0.077 0.000 1.164 65 A CA 1.665 53.740 52.037 0.064 0.000 0.644 65 A CB -0.424 18.609 19.000 0.055 0.000 0.805 65 A HN 0.767 nan 8.150 nan 0.000 0.449 66 D N -1.601 118.860 120.400 0.101 0.000 2.336 66 D HA -0.051 4.589 4.640 0.000 0.000 0.229 66 D C 0.200 176.569 176.300 0.114 0.000 1.061 66 D CA 0.290 54.363 54.000 0.122 0.000 0.875 66 D CB -0.666 40.252 40.800 0.195 0.000 0.904 66 D HN 0.238 nan 8.370 nan 0.000 0.525 67 N N -0.328 118.422 118.700 0.084 0.000 2.815 67 N HA -0.149 4.591 4.740 0.000 0.000 0.248 67 N C -0.921 174.641 175.510 0.087 0.000 1.110 67 N CA 0.962 54.082 53.050 0.117 0.000 0.699 67 N CB -1.484 37.056 38.487 0.089 0.000 1.040 67 N HN 0.569 nan 8.380 nan 0.000 0.555 68 S N -2.000 113.594 115.700 -0.176 0.000 2.704 68 S HA 0.865 5.335 4.470 0.000 0.000 0.305 68 S C 0.036 174.225 174.600 -0.685 0.000 1.107 68 S CA -0.613 57.216 58.200 -0.618 0.000 0.993 68 S CB 3.324 65.694 63.200 -1.383 0.000 1.110 68 S HN -0.008 nan 8.310 nan 0.000 0.534 69 V N 1.604 120.843 119.914 -1.125 0.000 2.841 69 V HA 0.763 4.883 4.120 0.000 0.000 0.310 69 V C -0.452 175.221 176.094 -0.703 0.000 1.090 69 V CA -0.613 61.128 62.300 -0.931 0.000 0.930 69 V CB 2.068 33.125 31.823 -1.278 0.000 1.014 69 V HN 1.192 nan 8.190 nan 0.000 0.425 70 S N 2.723 118.234 115.700 -0.315 0.000 2.536 70 S HA 0.910 5.380 4.470 0.000 0.000 0.298 70 S C -1.091 173.452 174.600 -0.096 0.000 1.083 70 S CA -0.771 57.342 58.200 -0.145 0.000 0.995 70 S CB 2.052 65.250 63.200 -0.003 0.000 1.058 70 S HN 0.535 nan 8.310 nan 0.000 0.488 71 V N 2.178 122.074 119.914 -0.030 0.000 2.525 71 V HA 0.597 4.717 4.120 0.000 0.000 0.299 71 V C -0.692 175.399 176.094 -0.004 0.000 1.034 71 V CA -0.510 61.778 62.300 -0.020 0.000 0.863 71 V CB 1.371 33.197 31.823 0.006 0.000 0.999 71 V HN 0.988 nan 8.190 nan 0.000 0.423 72 Q N 3.533 123.325 119.800 -0.013 0.000 2.333 72 Q HA 0.642 4.982 4.340 0.000 0.000 0.267 72 Q C -1.175 174.823 176.000 -0.003 0.000 1.012 72 Q CA -0.408 55.393 55.803 -0.004 0.000 0.824 72 Q CB 2.036 30.767 28.738 -0.012 0.000 1.290 72 Q HN 0.982 nan 8.270 nan 0.000 0.449 73 D N 0.769 121.174 120.400 0.008 0.000 2.547 73 D HA 0.292 4.932 4.640 0.000 0.000 0.231 73 D C -0.919 175.391 176.300 0.017 0.000 1.099 73 D CA -0.782 53.225 54.000 0.012 0.000 0.901 73 D CB 1.198 42.013 40.800 0.024 0.000 1.478 73 D HN 0.500 nan 8.370 nan 0.000 0.471 74 D N 0.501 120.911 120.400 0.018 0.000 3.179 74 D HA 0.280 4.920 4.640 0.000 0.000 0.267 74 D C 0.486 176.809 176.300 0.039 0.000 1.348 74 D CA -0.639 53.374 54.000 0.020 0.000 0.897 74 D CB 0.068 40.873 40.800 0.009 0.000 1.062 74 D HN 0.459 nan 8.370 nan 0.000 0.494 75 G N 0.141 108.969 108.800 0.046 0.000 2.606 75 G HA2 0.182 4.142 3.960 0.000 0.000 0.262 75 G HA3 0.182 4.142 3.960 0.000 0.000 0.262 75 G C 0.895 175.813 174.900 0.030 0.000 1.394 75 G CA -0.856 44.284 45.100 0.066 0.000 1.044 75 G HN 0.104 nan 8.290 nan 0.000 0.553 76 R N -0.553 119.939 120.500 -0.013 0.000 2.105 76 R HA 0.161 4.501 4.340 0.000 0.000 0.239 76 R C 1.295 177.572 176.300 -0.039 0.000 1.135 76 R CA 1.142 57.190 56.100 -0.086 0.000 0.967 76 R CB -0.469 29.702 30.300 -0.216 0.000 0.861 76 R HN 1.017 nan 8.270 nan 0.000 0.442 77 G N 0.287 109.082 108.800 -0.009 0.000 2.712 77 G HA2 -0.189 3.771 3.960 0.000 0.000 0.686 77 G HA3 -0.189 3.771 3.960 0.000 0.000 0.686 77 G C -0.443 174.454 174.900 -0.006 0.000 1.181 77 G CA -0.934 44.170 45.100 0.006 0.000 0.762 77 G HN 0.115 nan 8.290 nan 0.000 0.641 78 I N 2.513 123.086 120.570 0.004 0.000 2.618 78 I HA 0.132 4.302 4.170 0.000 0.000 0.284 78 I C -1.549 174.548 176.117 -0.035 0.000 1.146 78 I CA -1.327 59.972 61.300 -0.000 0.000 1.425 78 I CB 0.919 38.925 38.000 0.011 0.000 1.383 78 I HN 0.210 nan 8.210 nan 0.000 0.562 79 P HA -0.048 nan 4.420 nan 0.000 0.261 79 P C 0.633 177.893 177.300 -0.067 0.000 1.183 79 P CA 0.304 63.380 63.100 -0.041 0.000 0.761 79 P CB 0.461 32.161 31.700 0.000 0.000 0.785 80 T N -0.152 114.317 114.554 -0.141 0.000 3.037 80 T HA 0.144 4.494 4.350 0.000 0.000 0.252 80 T C 1.119 175.764 174.700 -0.092 0.000 1.073 80 T CA 0.087 62.066 62.100 -0.202 0.000 1.091 80 T CB -0.530 67.992 68.868 -0.577 0.000 0.935 80 T HN 0.404 nan 8.240 nan 0.000 0.488 81 G N 2.692 111.461 108.800 -0.052 0.000 2.414 81 G HA2 0.393 4.353 3.960 0.000 0.000 0.236 81 G HA3 0.393 4.353 3.960 0.000 0.000 0.236 81 G C 0.149 175.065 174.900 0.027 0.000 1.293 81 G CA -0.603 44.492 45.100 -0.007 0.000 0.869 81 G HN 0.364 nan 8.290 nan 0.000 0.556 82 I N 1.682 122.271 120.570 0.033 0.000 2.815 82 I HA -0.049 4.121 4.170 0.000 0.000 0.291 82 I C 1.118 177.283 176.117 0.080 0.000 1.209 82 I CA 0.233 61.568 61.300 0.058 0.000 1.431 82 I CB 0.398 38.422 38.000 0.040 0.000 1.351 82 I HN 0.508 nan 8.210 nan 0.000 0.585 83 H N 7.969 127.051 119.070 0.021 0.000 2.690 83 H HA 0.099 4.655 4.556 -0.000 0.000 0.314 83 H C -1.606 173.738 175.328 0.026 0.000 1.069 83 H CA -1.356 54.708 56.048 0.027 0.000 1.436 83 H CB 1.520 31.305 29.762 0.037 0.000 1.462 83 H HN 0.308 nan 8.280 nan 0.000 0.511 84 P HA -0.236 nan 4.420 nan 0.000 0.219 84 P C 0.881 178.100 177.300 -0.135 0.000 1.158 84 P CA 1.492 64.448 63.100 -0.241 0.000 0.895 84 P CB 0.450 31.969 31.700 -0.302 0.000 0.792 85 E N -1.784 118.333 120.200 -0.139 0.000 2.340 85 E HA -0.013 4.337 4.350 0.000 0.000 0.198 85 E C 1.780 178.469 176.600 0.149 0.000 0.961 85 E CA 0.512 56.939 56.400 0.045 0.000 0.905 85 E CB -0.298 29.446 29.700 0.074 0.000 0.884 85 E HN 0.317 nan 8.360 nan 0.000 0.491 86 E N 0.232 120.619 120.200 0.312 0.000 2.285 86 E HA 0.001 4.351 4.350 0.000 0.000 0.194 86 E C 1.192 177.870 176.600 0.129 0.000 0.997 86 E CA 0.755 57.285 56.400 0.217 0.000 0.845 86 E CB -0.005 29.818 29.700 0.205 0.000 0.782 86 E HN 0.337 nan 8.360 nan 0.000 0.491 87 G N 1.100 109.969 108.800 0.114 0.000 2.187 87 G HA2 -0.280 3.680 3.960 0.000 0.000 0.261 87 G HA3 -0.280 3.680 3.960 0.000 0.000 0.261 87 G C 0.211 175.152 174.900 0.068 0.000 1.000 87 G CA 0.774 45.917 45.100 0.071 0.000 0.718 87 G HN 0.261 nan 8.290 nan 0.000 0.519 88 V N -0.186 119.782 119.914 0.090 0.000 3.130 88 V HA 0.783 4.903 4.120 0.000 0.000 0.310 88 V C 0.902 177.048 176.094 0.088 0.000 1.158 88 V CA 0.010 62.354 62.300 0.073 0.000 1.029 88 V CB 2.100 33.962 31.823 0.065 0.000 1.057 88 V HN 1.232 nan 8.190 nan 0.000 0.436 89 S N 2.713 118.453 115.700 0.067 0.000 2.558 89 S HA 0.248 4.718 4.470 0.000 0.000 0.288 89 S C 1.305 175.947 174.600 0.071 0.000 1.318 89 S CA 0.384 58.620 58.200 0.061 0.000 1.056 89 S CB 1.209 64.432 63.200 0.040 0.000 0.853 89 S HN 1.598 nan 8.310 nan 0.000 0.505 90 A N 3.622 126.487 122.820 0.076 0.000 1.948 90 A HA 0.046 4.366 4.320 0.000 0.000 0.220 90 A C 2.445 180.046 177.584 0.030 0.000 1.177 90 A CA 1.947 54.027 52.037 0.070 0.000 0.636 90 A CB -1.621 17.432 19.000 0.087 0.000 0.815 90 A HN 1.446 nan 8.150 nan 0.000 0.449 91 A N -0.515 122.323 122.820 0.030 0.000 1.902 91 A HA -0.207 4.113 4.320 0.000 0.000 0.217 91 A C 2.055 179.689 177.584 0.084 0.000 1.181 91 A CA 1.843 53.905 52.037 0.042 0.000 0.623 91 A CB -0.507 18.518 19.000 0.040 0.000 0.818 91 A HN 0.683 nan 8.150 nan 0.000 0.443 92 E N -0.310 119.959 120.200 0.114 0.000 2.152 92 E HA -0.081 4.269 4.350 0.000 0.000 0.192 92 E C 1.816 178.476 176.600 0.099 0.000 0.983 92 E CA 1.031 57.540 56.400 0.182 0.000 0.818 92 E CB -0.053 29.741 29.700 0.156 0.000 0.758 92 E HN 0.341 nan 8.360 nan 0.000 0.467 93 V N 1.788 121.722 119.914 0.033 0.000 2.261 93 V HA -0.268 3.852 4.120 0.000 0.000 0.246 93 V C 2.523 178.595 176.094 -0.037 0.000 1.047 93 V CA 1.902 64.184 62.300 -0.030 0.000 1.015 93 V CB -0.618 31.115 31.823 -0.151 0.000 0.642 93 V HN 0.496 nan 8.190 nan 0.000 0.446 94 I N -2.000 118.548 120.570 -0.035 0.000 2.361 94 I HA -0.206 3.964 4.170 0.000 0.000 0.251 94 I C 2.212 178.289 176.117 -0.066 0.000 1.133 94 I CA 1.996 63.271 61.300 -0.042 0.000 1.413 94 I CB -0.494 37.487 38.000 -0.032 0.000 1.073 94 I HN 0.239 nan 8.210 nan 0.000 0.424 95 M N 1.232 120.786 119.600 -0.077 0.000 2.447 95 M HA 0.001 4.481 4.480 0.000 0.000 0.264 95 M C 1.801 177.985 176.300 -0.193 0.000 1.095 95 M CA 1.897 57.077 55.300 -0.200 0.000 1.125 95 M CB -0.439 31.941 32.600 -0.365 0.000 1.389 95 M HN 0.594 nan 8.290 nan 0.000 0.459 96 T N -4.402 110.111 114.554 -0.068 0.000 3.003 96 T HA 0.361 4.711 4.350 0.000 0.000 0.261 96 T C 0.156 174.842 174.700 -0.023 0.000 1.003 96 T CA -0.315 61.769 62.100 -0.027 0.000 0.917 96 T CB -0.080 68.832 68.868 0.074 0.000 1.084 96 T HN -0.038 nan 8.240 nan 0.000 0.522 97 V N 3.126 123.024 119.914 -0.026 0.000 2.357 97 V HA 0.445 4.565 4.120 0.000 0.000 0.284 97 V C 0.077 176.162 176.094 -0.015 0.000 1.018 97 V CA -1.131 61.163 62.300 -0.010 0.000 0.841 97 V CB 1.434 33.258 31.823 0.003 0.000 0.991 97 V HN 0.441 nan 8.190 nan 0.000 0.437 98 L N 5.469 126.674 121.223 -0.030 0.000 2.453 98 L HA 0.327 4.667 4.340 0.000 0.000 0.272 98 L C 0.788 177.678 176.870 0.033 0.000 1.182 98 L CA -0.049 54.738 54.840 -0.088 0.000 0.858 98 L CB -0.154 41.835 42.059 -0.116 0.000 1.120 98 L HN 0.772 nan 8.230 nan 0.000 0.474 99 H N 0.694 119.878 119.070 0.189 0.000 2.889 99 H HA -0.117 4.439 4.556 -0.000 0.000 0.324 99 H C -0.325 175.231 175.328 0.379 0.000 1.274 99 H CA 0.633 56.880 56.048 0.332 0.000 1.176 99 H CB -1.116 28.774 29.762 0.213 0.000 1.479 99 H HN 0.716 nan 8.280 nan 0.000 0.438 100 A N 0.382 123.407 122.820 0.341 0.000 2.414 100 A HA 0.750 5.070 4.320 0.000 0.000 0.286 100 A C 0.530 178.168 177.584 0.089 0.000 1.073 100 A CA 0.267 52.452 52.037 0.247 0.000 0.727 100 A CB 1.902 20.945 19.000 0.072 0.000 1.215 100 A HN 0.898 nan 8.150 nan 0.000 0.430 101 G N -0.129 108.692 108.800 0.035 0.000 2.430 101 G HA2 0.527 4.487 3.960 0.000 0.000 0.300 101 G HA3 0.527 4.487 3.960 0.000 0.000 0.300 101 G C 0.154 174.990 174.900 -0.106 0.000 1.330 101 G CA 0.234 45.270 45.100 -0.108 0.000 0.813 101 G HN 1.346 nan 8.290 nan 0.000 0.487 102 G N -0.889 107.886 108.800 -0.043 0.000 3.448 102 G HA2 0.394 4.354 3.960 0.000 0.000 0.261 102 G HA3 0.394 4.354 3.960 0.000 0.000 0.261 102 G C 0.505 175.438 174.900 0.056 0.000 1.173 102 G CA 0.038 45.182 45.100 0.075 0.000 0.835 102 G HN 0.386 nan 8.290 nan 0.000 0.534 103 K N 0.150 120.410 120.400 -0.233 0.000 2.514 103 K HA 0.337 4.657 4.320 0.000 0.000 0.207 103 K C 0.196 176.674 176.600 -0.203 0.000 1.035 103 K CA -0.344 55.817 56.287 -0.209 0.000 1.113 103 K CB 0.210 32.529 32.500 -0.301 0.000 0.846 103 K HN 0.171 nan 8.250 nan 0.000 0.491 104 F N 1.056 121.065 119.950 0.099 0.000 2.732 104 F HA 0.170 4.697 4.527 0.000 0.000 0.303 104 F C -0.190 175.655 175.800 0.075 0.000 1.110 104 F CA -0.891 57.160 58.000 0.085 0.000 1.355 104 F CB -0.352 38.699 39.000 0.085 0.000 1.081 104 F HN 0.093 nan 8.300 nan 0.000 0.565 105 D N -3.530 116.990 120.400 0.200 0.000 2.710 105 D HA 0.148 4.788 4.640 0.000 0.000 0.276 105 D C -0.883 175.493 176.300 0.126 0.000 1.267 105 D CA -0.811 53.279 54.000 0.149 0.000 0.772 105 D CB 0.260 41.144 40.800 0.139 0.000 1.299 105 D HN -0.138 nan 8.370 nan 0.000 0.421 106 D N -0.838 119.624 120.400 0.104 0.000 2.434 106 D HA 0.129 4.769 4.640 0.000 0.000 0.232 106 D C 0.139 176.487 176.300 0.081 0.000 1.166 106 D CA -0.283 53.777 54.000 0.100 0.000 0.830 106 D CB -0.245 40.604 40.800 0.081 0.000 0.960 106 D HN 0.224 nan 8.370 nan 0.000 0.497 107 N N 0.236 118.981 118.700 0.075 0.000 2.109 107 N HA -0.087 4.653 4.740 0.000 0.000 0.188 107 N C 1.307 176.810 175.510 -0.011 0.000 1.034 107 N CA 1.156 54.229 53.050 0.038 0.000 0.846 107 N CB -0.142 38.370 38.487 0.041 0.000 1.010 107 N HN 0.137 nan 8.380 nan 0.000 0.425 108 S N -0.940 114.735 115.700 -0.041 0.000 2.470 108 S HA 0.140 4.610 4.470 0.000 0.000 0.222 108 S C -0.296 174.028 174.600 -0.459 0.000 1.024 108 S CA 0.344 58.377 58.200 -0.280 0.000 0.931 108 S CB 0.144 63.119 63.200 -0.376 0.000 0.791 108 S HN 0.285 nan 8.310 nan 0.000 0.513 109 Y N 0.700 121.021 120.300 0.035 0.000 2.354 109 Y HA 0.457 5.007 4.550 0.000 0.000 0.330 109 Y C 0.802 176.723 175.900 0.034 0.000 1.011 109 Y CA -1.164 56.960 58.100 0.039 0.000 1.099 109 Y CB 1.208 39.679 38.460 0.019 0.000 1.179 109 Y HN -0.293 nan 8.280 nan 0.000 0.442 110 K N 1.380 121.878 120.400 0.163 0.000 2.025 110 K HA 0.097 4.417 4.320 0.000 0.000 0.207 110 K C -0.054 176.610 176.600 0.108 0.000 1.049 110 K CA 1.015 57.367 56.287 0.107 0.000 0.933 110 K CB 0.148 32.692 32.500 0.073 0.000 0.714 110 K HN 0.457 nan 8.250 nan 0.000 0.438 111 V N 0.133 120.116 119.914 0.115 0.000 2.876 111 V HA 0.436 4.556 4.120 0.000 0.000 0.312 111 V C -0.855 175.287 176.094 0.079 0.000 1.085 111 V CA -0.774 61.576 62.300 0.084 0.000 0.945 111 V CB 2.038 33.900 31.823 0.064 0.000 1.017 111 V HN 0.372 nan 8.190 nan 0.000 0.428 112 S N 0.894 116.610 115.700 0.027 0.000 2.558 112 S HA 0.516 4.986 4.470 0.000 0.000 0.277 112 S C 0.432 175.005 174.600 -0.045 0.000 1.143 112 S CA -0.027 58.141 58.200 -0.053 0.000 0.865 112 S CB 1.274 64.344 63.200 -0.216 0.000 1.102 112 S HN 1.156 nan 8.310 nan 0.000 0.454 113 G N 1.087 109.849 108.800 -0.062 0.000 2.403 113 G HA2 0.351 4.311 3.960 0.000 0.000 0.216 113 G HA3 0.351 4.311 3.960 0.000 0.000 0.216 113 G C 0.798 175.639 174.900 -0.099 0.000 1.154 113 G CA 0.269 45.347 45.100 -0.038 0.000 0.784 113 G HN 1.293 nan 8.290 nan 0.000 0.538 114 G N -0.326 108.370 108.800 -0.174 0.000 2.441 114 G HA2 0.437 4.397 3.960 0.000 0.000 0.243 114 G HA3 0.437 4.397 3.960 0.000 0.000 0.243 114 G C 0.552 175.326 174.900 -0.211 0.000 1.281 114 G CA 0.297 45.268 45.100 -0.214 0.000 0.854 114 G HN 0.938 nan 8.290 nan 0.000 0.560 115 L N -1.625 119.465 121.223 -0.222 0.000 4.379 115 L HA 0.323 4.663 4.340 0.000 0.000 0.437 115 L C 1.234 178.083 176.870 -0.034 0.000 0.984 115 L CA -0.180 54.565 54.840 -0.158 0.000 1.693 115 L CB -0.072 41.947 42.059 -0.067 0.000 1.966 115 L HN 0.545 nan 8.230 nan 0.000 0.629 116 H N 1.739 120.865 119.070 0.094 0.000 2.535 116 H HA 0.308 4.865 4.556 0.000 0.000 0.273 116 H C 1.361 176.844 175.328 0.259 0.000 0.983 116 H CA 0.557 56.757 56.048 0.254 0.000 1.238 116 H CB 0.315 30.206 29.762 0.215 0.000 1.412 116 H HN 0.566 nan 8.280 nan 0.000 0.562 117 G N 0.791 109.627 108.800 0.059 0.000 2.295 117 G HA2 -0.256 3.704 3.960 0.000 0.000 0.287 117 G HA3 -0.256 3.704 3.960 0.000 0.000 0.287 117 G C 0.432 175.359 174.900 0.046 0.000 1.055 117 G CA 0.664 45.765 45.100 0.002 0.000 0.922 117 G HN 0.384 nan 8.290 nan 0.000 0.503 118 V N -1.398 118.531 119.914 0.025 0.000 3.119 118 V HA 0.243 4.363 4.120 0.000 0.000 0.245 118 V C 2.741 178.837 176.094 0.003 0.000 1.598 118 V CA 1.489 63.778 62.300 -0.019 0.000 1.116 118 V CB -0.452 31.367 31.823 -0.006 0.000 0.981 118 V HN 0.813 nan 8.190 nan 0.000 0.430 119 G N 0.453 109.272 108.800 0.032 0.000 2.812 119 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 119 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 119 G C 1.607 176.479 174.900 -0.046 0.000 1.287 119 G CA 1.695 46.804 45.100 0.014 0.000 0.796 119 G HN 0.389 nan 8.290 nan 0.000 0.649 120 V N 1.533 121.399 119.914 -0.080 0.000 2.759 120 V HA -0.110 4.010 4.120 0.000 0.000 0.256 120 V C 3.120 179.129 176.094 -0.141 0.000 1.080 120 V CA 2.552 64.780 62.300 -0.120 0.000 1.101 120 V CB -0.262 31.496 31.823 -0.108 0.000 0.698 120 V HN 0.634 nan 8.190 nan 0.000 0.477 121 S N -1.417 114.209 115.700 -0.124 0.000 2.414 121 S HA -0.097 4.373 4.470 0.000 0.000 0.227 121 S C 1.878 176.390 174.600 -0.148 0.000 1.022 121 S CA 1.327 59.440 58.200 -0.146 0.000 0.958 121 S CB -0.066 63.058 63.200 -0.126 0.000 0.797 121 S HN 0.348 nan 8.310 nan 0.000 0.493 122 V N 1.907 121.745 119.914 -0.127 0.000 2.343 122 V HA -0.135 3.985 4.120 0.000 0.000 0.247 122 V C 2.637 178.679 176.094 -0.087 0.000 1.051 122 V CA 1.552 63.779 62.300 -0.123 0.000 1.036 122 V CB -0.740 31.062 31.823 -0.034 0.000 0.654 122 V HN 0.429 nan 8.190 nan 0.000 0.451 123 V N 0.755 120.598 119.914 -0.119 0.000 2.233 123 V HA -0.326 3.794 4.120 0.000 0.000 0.247 123 V C 2.419 178.434 176.094 -0.133 0.000 1.050 123 V CA 2.632 64.812 62.300 -0.200 0.000 1.010 123 V CB -0.998 30.597 31.823 -0.381 0.000 0.637 123 V HN 0.687 nan 8.190 nan 0.000 0.444 124 N N 0.668 119.281 118.700 -0.146 0.000 2.094 124 N HA -0.196 4.544 4.740 0.000 0.000 0.191 124 N C 1.701 177.192 175.510 -0.033 0.000 1.023 124 N CA 2.035 55.018 53.050 -0.112 0.000 0.857 124 N CB -0.434 37.894 38.487 -0.264 0.000 1.013 124 N HN 0.446 nan 8.380 nan 0.000 0.426 125 A N -0.236 122.551 122.820 -0.055 0.000 1.908 125 A HA -0.070 4.250 4.320 0.000 0.000 0.218 125 A C 1.593 179.208 177.584 0.053 0.000 1.181 125 A CA 1.126 53.149 52.037 -0.023 0.000 0.627 125 A CB -0.477 18.460 19.000 -0.104 0.000 0.818 125 A HN 0.307 nan 8.150 nan 0.000 0.445 126 L N 0.225 121.489 121.223 0.068 0.000 2.653 126 L HA 0.258 4.598 4.340 0.000 0.000 0.231 126 L C 0.164 177.202 176.870 0.279 0.000 1.153 126 L CA 0.316 55.246 54.840 0.150 0.000 0.933 126 L CB -0.376 41.770 42.059 0.145 0.000 1.175 126 L HN 0.080 nan 8.230 nan 0.000 0.473 127 S N -0.288 115.543 115.700 0.218 0.000 2.437 127 S HA 0.202 4.672 4.470 0.000 0.000 0.305 127 S C 1.162 175.787 174.600 0.041 0.000 1.109 127 S CA -0.663 57.683 58.200 0.243 0.000 1.099 127 S CB 1.516 64.881 63.200 0.275 0.000 1.004 127 S HN 0.377 nan 8.310 nan 0.000 0.475 128 Q N 2.173 121.922 119.800 -0.086 0.000 2.291 128 Q HA 0.040 4.380 4.340 0.000 0.000 0.206 128 Q C 0.328 176.081 176.000 -0.411 0.000 0.976 128 Q CA 1.114 56.487 55.803 -0.717 0.000 0.875 128 Q CB 0.113 28.649 28.738 -0.335 0.000 0.927 128 Q HN 0.490 nan 8.270 nan 0.000 0.450 129 K N -0.140 120.233 120.400 -0.045 0.000 2.557 129 K HA 0.529 4.849 4.320 0.000 0.000 0.261 129 K C -2.393 174.431 176.600 0.374 0.000 0.932 129 K CA -0.701 55.595 56.287 0.015 0.000 0.829 129 K CB 2.101 34.385 32.500 -0.359 0.000 1.358 129 K HN 0.137 nan 8.250 nan 0.000 0.430 130 L N 2.758 124.189 121.223 0.345 0.000 2.476 130 L HA 0.440 4.780 4.340 0.000 0.000 0.269 130 L C -1.316 175.809 176.870 0.425 0.000 0.965 130 L CA -0.307 54.793 54.840 0.434 0.000 0.845 130 L CB 1.792 43.991 42.059 0.234 0.000 1.259 130 L HN 0.767 nan 8.230 nan 0.000 0.403 131 E N 4.643 125.128 120.200 0.475 0.000 2.156 131 E HA 0.403 4.753 4.350 0.000 0.000 0.279 131 E C -1.803 174.943 176.600 0.243 0.000 0.965 131 E CA -0.811 55.795 56.400 0.343 0.000 0.789 131 E CB 1.845 31.773 29.700 0.379 0.000 1.098 131 E HN 0.538 nan 8.360 nan 0.000 0.397 132 L N 5.338 126.696 121.223 0.225 0.000 2.333 132 L HA 0.447 4.787 4.340 0.000 0.000 0.280 132 L C -1.718 175.237 176.870 0.141 0.000 1.004 132 L CA -0.699 54.248 54.840 0.179 0.000 0.820 132 L CB 1.786 43.980 42.059 0.224 0.000 1.247 132 L HN 0.327 nan 8.230 nan 0.000 0.416 133 V N 6.781 126.762 119.914 0.111 0.000 2.482 133 V HA 0.493 4.613 4.120 0.000 0.000 0.295 133 V C -0.339 175.814 176.094 0.098 0.000 1.026 133 V CA -0.345 62.015 62.300 0.100 0.000 0.856 133 V CB 1.528 33.396 31.823 0.075 0.000 1.001 133 V HN 0.614 nan 8.190 nan 0.000 0.424 134 I N 4.220 124.868 120.570 0.131 0.000 2.382 134 I HA 0.413 4.583 4.170 0.000 0.000 0.286 134 I C 0.087 176.324 176.117 0.200 0.000 1.002 134 I CA -0.259 61.116 61.300 0.126 0.000 1.135 134 I CB 1.657 39.703 38.000 0.077 0.000 1.288 134 I HN 0.552 nan 8.210 nan 0.000 0.448 135 Q N 6.748 126.626 119.800 0.129 0.000 2.406 135 Q HA 0.488 4.828 4.340 0.000 0.000 0.242 135 Q C -0.515 175.560 176.000 0.125 0.000 1.036 135 Q CA -0.272 55.603 55.803 0.120 0.000 0.904 135 Q CB 1.428 30.201 28.738 0.058 0.000 1.244 135 Q HN 0.476 nan 8.270 nan 0.000 0.478 136 R N 1.566 122.191 120.500 0.208 0.000 2.725 136 R HA 0.105 4.445 4.340 0.000 0.000 0.277 136 R C -0.900 175.500 176.300 0.167 0.000 0.987 136 R CA -0.693 55.490 56.100 0.139 0.000 0.901 136 R CB 1.246 31.576 30.300 0.051 0.000 1.207 136 R HN 0.641 nan 8.270 nan 0.000 0.463 137 E N 1.427 121.676 120.200 0.082 0.000 2.103 137 E HA -0.254 4.097 4.350 0.000 0.000 0.186 137 E C 0.572 177.211 176.600 0.064 0.000 1.392 137 E CA 1.194 57.633 56.400 0.065 0.000 0.691 137 E CB -2.084 27.650 29.700 0.056 0.000 1.068 137 E HN 1.027 nan 8.360 nan 0.000 0.328 138 G N -1.023 107.802 108.800 0.042 0.000 2.189 138 G HA2 -0.383 3.577 3.960 0.000 0.000 0.267 138 G HA3 -0.383 3.577 3.960 0.000 0.000 0.267 138 G C 0.128 175.022 174.900 -0.011 0.000 0.975 138 G CA 0.735 45.844 45.100 0.015 0.000 0.644 138 G HN 0.492 nan 8.290 nan 0.000 0.537 139 K N -0.243 120.149 120.400 -0.014 0.000 2.375 139 K HA 0.645 4.965 4.320 0.000 0.000 0.249 139 K C -0.136 176.296 176.600 -0.280 0.000 0.942 139 K CA -0.886 55.294 56.287 -0.178 0.000 0.806 139 K CB 2.194 34.520 32.500 -0.291 0.000 1.227 139 K HN 0.178 nan 8.250 nan 0.000 0.430 140 I N 3.309 123.694 120.570 -0.309 0.000 2.331 140 I HA 0.212 4.382 4.170 0.000 0.000 0.292 140 I C 0.077 175.998 176.117 -0.327 0.000 0.998 140 I CA -0.523 60.665 61.300 -0.186 0.000 1.267 140 I CB 0.683 38.633 38.000 -0.083 0.000 1.386 140 I HN 0.275 nan 8.210 nan 0.000 0.476 141 H N 6.366 125.448 119.070 0.019 0.000 2.547 141 H HA 0.539 5.095 4.556 0.000 0.000 0.342 141 H C -0.822 174.526 175.328 0.032 0.000 1.048 141 H CA -0.799 55.263 56.048 0.023 0.000 1.204 141 H CB 2.399 32.177 29.762 0.027 0.000 1.493 141 H HN 0.509 nan 8.280 nan 0.000 0.511 142 R N 1.832 122.406 120.500 0.124 0.000 2.807 142 R HA 0.374 4.715 4.340 0.000 0.000 0.276 142 R C -1.389 174.955 176.300 0.073 0.000 0.979 142 R CA -0.619 55.536 56.100 0.093 0.000 0.928 142 R CB 2.463 32.797 30.300 0.056 0.000 1.191 142 R HN 0.747 nan 8.270 nan 0.000 0.471 143 Q N 3.719 123.564 119.800 0.076 0.000 2.438 143 Q HA 0.336 4.676 4.340 0.000 0.000 0.272 143 Q C -1.720 174.300 176.000 0.035 0.000 0.994 143 Q CA -0.777 55.031 55.803 0.009 0.000 0.887 143 Q CB 1.593 30.329 28.738 -0.002 0.000 1.432 143 Q HN 0.441 nan 8.270 nan 0.000 0.392 144 I N 3.116 123.636 120.570 -0.082 0.000 2.530 144 I HA 0.467 4.637 4.170 0.000 0.000 0.297 144 I C -0.906 175.122 176.117 -0.147 0.000 1.011 144 I CA -0.557 60.738 61.300 -0.009 0.000 1.107 144 I CB 1.278 39.258 38.000 -0.032 0.000 1.285 144 I HN 0.660 nan 8.210 nan 0.000 0.436 145 Y N 2.622 122.936 120.300 0.023 0.000 2.536 145 Y HA 0.475 5.025 4.550 -0.000 0.000 0.347 145 Y C 0.007 175.901 175.900 -0.010 0.000 1.000 145 Y CA -0.737 57.375 58.100 0.019 0.000 1.051 145 Y CB 2.156 40.642 38.460 0.043 0.000 1.259 145 Y HN 0.443 nan 8.280 nan 0.000 0.468 146 E N 1.216 121.504 120.200 0.146 0.000 2.279 146 E HA 0.283 4.633 4.350 0.000 0.000 0.252 146 E C -1.338 175.342 176.600 0.132 0.000 0.894 146 E CA -0.551 55.872 56.400 0.039 0.000 0.785 146 E CB 0.429 30.136 29.700 0.010 0.000 1.237 146 E HN 0.770 nan 8.360 nan 0.000 0.418 147 H N 1.728 120.860 119.070 0.104 0.000 2.819 147 H HA -0.239 4.318 4.556 0.001 0.000 0.315 147 H C 1.042 176.415 175.328 0.075 0.000 1.242 147 H CA 0.840 56.935 56.048 0.079 0.000 1.157 147 H CB -1.003 28.789 29.762 0.049 0.000 1.451 147 H HN 0.985 nan 8.280 nan 0.000 0.430 148 G N -1.623 107.286 108.800 0.182 0.000 2.205 148 G HA2 -0.330 3.630 3.960 0.000 0.000 0.261 148 G HA3 -0.330 3.630 3.960 0.000 0.000 0.261 148 G C 0.258 175.318 174.900 0.268 0.000 0.980 148 G CA 0.198 45.381 45.100 0.138 0.000 0.632 148 G HN 0.542 nan 8.290 nan 0.000 0.533 149 V N 2.308 122.383 119.914 0.268 0.000 2.407 149 V HA 0.478 4.598 4.120 0.000 0.000 0.278 149 V C -1.770 174.404 176.094 0.133 0.000 1.037 149 V CA -1.723 60.697 62.300 0.200 0.000 0.900 149 V CB 1.687 33.575 31.823 0.108 0.000 0.983 149 V HN 0.075 nan 8.190 nan 0.000 0.459 150 P HA 0.135 nan 4.420 nan 0.000 0.268 150 P C 0.195 177.355 177.300 -0.233 0.000 1.205 150 P CA -0.089 62.727 63.100 -0.474 0.000 0.771 150 P CB 0.619 32.089 31.700 -0.384 0.000 0.858 151 Q N 1.206 120.856 119.800 -0.250 0.000 2.376 151 Q HA 0.308 4.648 4.340 0.000 0.000 0.206 151 Q C 0.359 176.289 176.000 -0.116 0.000 0.921 151 Q CA 0.554 56.277 55.803 -0.133 0.000 0.911 151 Q CB 0.300 28.972 28.738 -0.109 0.000 1.032 151 Q HN 0.550 nan 8.270 nan 0.000 0.510 152 A N 0.514 123.243 122.820 -0.151 0.000 2.594 152 A HA 0.566 4.886 4.320 0.000 0.000 0.296 152 A C -2.818 174.693 177.584 -0.123 0.000 1.056 152 A CA -1.186 50.789 52.037 -0.104 0.000 0.693 152 A CB 0.709 19.665 19.000 -0.074 0.000 1.278 152 A HN -0.137 nan 8.150 nan 0.000 0.408 153 P HA 0.225 nan 4.420 nan 0.000 0.270 153 P C -0.077 177.201 177.300 -0.037 0.000 1.221 153 P CA -0.266 62.802 63.100 -0.054 0.000 0.788 153 P CB 0.333 32.022 31.700 -0.018 0.000 0.904 154 L N 1.466 122.686 121.223 -0.006 0.000 2.584 154 L HA 0.276 4.616 4.340 0.000 0.000 0.272 154 L C -0.097 176.810 176.870 0.062 0.000 1.195 154 L CA 0.498 55.360 54.840 0.037 0.000 0.920 154 L CB -1.053 41.043 42.059 0.061 0.000 1.173 154 L HN 0.373 nan 8.230 nan 0.000 0.489 155 A N 4.994 127.852 122.820 0.063 0.000 2.340 155 A HA 0.698 5.018 4.320 0.000 0.000 0.331 155 A C -0.795 176.826 177.584 0.061 0.000 1.140 155 A CA -0.694 51.375 52.037 0.054 0.000 0.801 155 A CB 1.344 20.353 19.000 0.015 0.000 1.234 155 A HN 0.483 nan 8.150 nan 0.000 0.469 156 V N 2.288 122.215 119.914 0.020 0.000 2.432 156 V HA 0.272 4.392 4.120 0.000 0.000 0.271 156 V C 1.428 177.472 176.094 -0.084 0.000 1.046 156 V CA 0.855 63.092 62.300 -0.106 0.000 0.945 156 V CB 0.788 32.535 31.823 -0.127 0.000 0.992 156 V HN 1.139 nan 8.190 nan 0.000 0.471 157 T N 0.946 115.440 114.554 -0.099 0.000 2.990 157 T HA 0.470 4.820 4.350 0.000 0.000 0.250 157 T C 0.671 175.332 174.700 -0.064 0.000 1.041 157 T CA 0.461 62.526 62.100 -0.059 0.000 1.010 157 T CB 0.655 69.503 68.868 -0.033 0.000 1.003 157 T HN 0.942 nan 8.240 nan 0.000 0.499 158 G N 0.172 108.915 108.800 -0.094 0.000 2.548 158 G HA2 0.542 4.502 3.960 0.000 0.000 0.301 158 G HA3 0.542 4.502 3.960 0.000 0.000 0.301 158 G C -2.043 172.803 174.900 -0.090 0.000 1.349 158 G CA -0.785 44.271 45.100 -0.074 0.000 0.792 158 G HN 0.063 nan 8.290 nan 0.000 0.481 159 E N -0.419 119.745 120.200 -0.060 0.000 2.227 159 E HA 0.727 5.077 4.350 0.000 0.000 0.268 159 E C -0.605 175.970 176.600 -0.040 0.000 0.990 159 E CA -0.514 55.855 56.400 -0.052 0.000 0.856 159 E CB 1.962 31.642 29.700 -0.034 0.000 1.159 159 E HN 0.520 nan 8.360 nan 0.000 0.401 160 T N 0.081 114.617 114.554 -0.030 0.000 2.889 160 T HA 0.206 4.556 4.350 0.000 0.000 0.315 160 T C -0.299 174.397 174.700 -0.006 0.000 1.291 160 T CA -0.457 61.634 62.100 -0.016 0.000 1.028 160 T CB 1.146 70.007 68.868 -0.012 0.000 1.235 160 T HN 0.261 nan 8.240 nan 0.000 0.491 161 E N 1.345 121.543 120.200 -0.004 0.000 2.476 161 E HA 0.216 4.566 4.350 0.000 0.000 0.199 161 E C -0.021 176.581 176.600 0.003 0.000 1.021 161 E CA 0.314 56.713 56.400 -0.001 0.000 0.907 161 E CB 0.613 30.310 29.700 -0.005 0.000 0.974 161 E HN 0.470 nan 8.360 nan 0.000 0.489 162 K N 0.371 120.775 120.400 0.005 0.000 2.185 162 K HA 0.357 4.677 4.320 0.000 0.000 0.240 162 K C -0.125 176.487 176.600 0.020 0.000 0.983 162 K CA -0.501 55.792 56.287 0.010 0.000 0.873 162 K CB 1.689 34.192 32.500 0.006 0.000 1.118 162 K HN -0.114 nan 8.250 nan 0.000 0.441 163 T N -1.795 112.772 114.554 0.021 0.000 2.861 163 T HA 0.826 5.176 4.350 0.000 0.000 0.287 163 T C -0.078 174.638 174.700 0.027 0.000 1.003 163 T CA -0.836 61.280 62.100 0.026 0.000 0.977 163 T CB 1.744 70.622 68.868 0.016 0.000 0.996 163 T HN 0.772 nan 8.240 nan 0.000 0.448 164 G N 0.858 109.678 108.800 0.033 0.000 2.316 164 G HA2 0.520 4.480 3.960 0.000 0.000 0.296 164 G HA3 0.520 4.480 3.960 0.000 0.000 0.296 164 G C -1.385 173.539 174.900 0.039 0.000 1.399 164 G CA -0.822 44.297 45.100 0.032 0.000 0.833 164 G HN 0.845 nan 8.290 nan 0.000 0.565 165 T N 1.242 115.817 114.554 0.036 0.000 2.886 165 T HA 0.673 5.024 4.350 0.000 0.000 0.292 165 T C -0.594 174.128 174.700 0.036 0.000 1.012 165 T CA -0.533 61.592 62.100 0.040 0.000 0.982 165 T CB 1.630 70.520 68.868 0.037 0.000 1.018 165 T HN 0.618 nan 8.240 nan 0.000 0.451 166 M N 3.876 123.503 119.600 0.044 0.000 2.263 166 M HA 0.573 5.053 4.480 0.000 0.000 0.295 166 M C -2.034 174.298 176.300 0.054 0.000 1.028 166 M CA -1.060 54.263 55.300 0.039 0.000 0.921 166 M CB 1.452 34.074 32.600 0.037 0.000 1.601 166 M HN 0.419 nan 8.290 nan 0.000 0.440 167 V N 5.950 125.895 119.914 0.052 0.000 2.409 167 V HA 0.547 4.667 4.120 0.000 0.000 0.290 167 V C -0.226 175.910 176.094 0.071 0.000 1.017 167 V CA -0.744 61.605 62.300 0.082 0.000 0.841 167 V CB 1.925 33.795 31.823 0.080 0.000 1.003 167 V HN 0.774 nan 8.190 nan 0.000 0.426 168 R N 4.789 125.304 120.500 0.025 0.000 2.338 168 R HA 0.633 4.974 4.340 0.000 0.000 0.317 168 R C -1.441 174.755 176.300 -0.173 0.000 0.968 168 R CA -0.370 55.593 56.100 -0.229 0.000 0.849 168 R CB 1.627 31.698 30.300 -0.382 0.000 1.128 168 R HN 0.664 nan 8.270 nan 0.000 0.448 169 F N 1.425 121.137 119.950 -0.397 0.000 2.565 169 F HA 0.609 5.136 4.527 0.000 0.000 0.313 169 F C -1.296 174.382 175.800 -0.204 0.000 1.091 169 F CA -1.289 56.636 58.000 -0.125 0.000 0.915 169 F CB 1.259 40.247 39.000 -0.020 0.000 1.208 169 F HN 0.307 nan 8.300 nan 0.000 0.453 170 W N 3.870 125.231 121.300 0.102 0.000 2.299 170 W HA 0.344 5.004 4.660 -0.000 0.000 0.319 170 W C -2.656 173.976 176.519 0.188 0.000 1.008 170 W CA -1.930 55.447 57.345 0.055 0.000 1.384 170 W CB 1.688 31.151 29.460 0.005 0.000 1.220 170 W HN 0.284 nan 8.180 nan 0.000 0.402 171 P HA -0.116 nan 4.420 nan 0.000 0.265 171 P C 0.248 177.781 177.300 0.388 0.000 1.187 171 P CA 0.860 64.222 63.100 0.437 0.000 0.766 171 P CB 0.777 32.615 31.700 0.231 0.000 0.820 172 S N 2.696 118.653 115.700 0.429 0.000 2.481 172 S HA 0.145 4.615 4.470 0.000 0.000 0.276 172 S C 1.319 176.110 174.600 0.317 0.000 1.247 172 S CA -0.459 57.948 58.200 0.345 0.000 1.053 172 S CB -0.522 62.908 63.200 0.383 0.000 0.925 172 S HN 0.298 nan 8.310 nan 0.000 0.491 173 L N 4.434 125.799 121.223 0.238 0.000 2.465 173 L HA 0.025 4.365 4.340 0.000 0.000 0.224 173 L C 2.159 179.100 176.870 0.119 0.000 1.145 173 L CA 0.831 55.777 54.840 0.176 0.000 0.834 173 L CB -0.258 41.880 42.059 0.130 0.000 0.944 173 L HN 0.699 nan 8.230 nan 0.000 0.451 174 E N -0.732 119.537 120.200 0.115 0.000 2.358 174 E HA -0.084 4.266 4.350 0.000 0.000 0.195 174 E C 1.620 178.208 176.600 -0.021 0.000 1.010 174 E CA 0.953 57.377 56.400 0.040 0.000 0.856 174 E CB 0.232 29.943 29.700 0.018 0.000 0.795 174 E HN 0.430 nan 8.360 nan 0.000 0.504 175 T N 0.115 114.641 114.554 -0.046 0.000 3.082 175 T HA 0.093 4.443 4.350 0.000 0.000 0.235 175 T C 0.306 174.808 174.700 -0.331 0.000 0.991 175 T CA 0.140 62.083 62.100 -0.261 0.000 1.220 175 T CB -0.026 68.563 68.868 -0.465 0.000 0.909 175 T HN -0.075 nan 8.240 nan 0.000 0.424 176 F N 2.921 122.898 119.950 0.045 0.000 2.443 176 F HA 0.436 4.964 4.527 0.001 0.000 0.353 176 F C 1.127 176.935 175.800 0.014 0.000 1.101 176 F CA -0.578 57.436 58.000 0.023 0.000 1.226 176 F CB 0.680 39.685 39.000 0.008 0.000 1.140 176 F HN 0.116 nan 8.300 nan 0.000 0.557 177 T N -0.707 113.950 114.554 0.171 0.000 2.864 177 T HA 0.465 4.815 4.350 0.000 0.000 0.289 177 T C 0.146 174.898 174.700 0.087 0.000 1.082 177 T CA -0.526 61.633 62.100 0.098 0.000 1.009 177 T CB 1.857 70.758 68.868 0.054 0.000 1.234 177 T HN 0.664 nan 8.240 nan 0.000 0.526 178 N N -0.343 118.391 118.700 0.057 0.000 2.057 178 N HA -0.243 4.497 4.740 0.000 0.000 0.158 178 N C -0.196 175.334 175.510 0.034 0.000 0.489 178 N CA 2.209 55.285 53.050 0.044 0.000 1.377 178 N CB -1.586 36.928 38.487 0.046 0.000 1.348 178 N HN 0.869 nan 8.380 nan 0.000 0.413 179 V N 1.413 121.350 119.914 0.038 0.000 2.377 179 V HA 0.161 4.281 4.120 0.000 0.000 0.254 179 V C 1.467 177.529 176.094 -0.053 0.000 1.060 179 V CA 1.159 63.465 62.300 0.010 0.000 1.068 179 V CB -0.186 31.662 31.823 0.041 0.000 1.113 179 V HN 0.782 nan 8.190 nan 0.000 0.484 180 T N 0.303 114.797 114.554 -0.101 0.000 3.003 180 T HA 0.275 4.625 4.350 0.000 0.000 0.261 180 T C 0.381 174.863 174.700 -0.362 0.000 1.003 180 T CA -0.270 61.710 62.100 -0.200 0.000 0.917 180 T CB 0.270 69.101 68.868 -0.061 0.000 1.084 180 T HN 0.582 nan 8.240 nan 0.000 0.522 181 E N 0.993 121.036 120.200 -0.263 0.000 2.231 181 E HA 0.484 4.834 4.350 0.000 0.000 0.277 181 E C -1.138 175.275 176.600 -0.311 0.000 0.999 181 E CA -0.845 55.416 56.400 -0.231 0.000 0.827 181 E CB 1.089 30.757 29.700 -0.052 0.000 1.101 181 E HN 0.275 nan 8.360 nan 0.000 0.393 182 F N 1.357 121.247 119.950 -0.101 0.000 2.418 182 F HA 0.094 4.621 4.527 -0.000 0.000 0.341 182 F C 1.013 176.885 175.800 0.121 0.000 1.120 182 F CA -0.077 57.849 58.000 -0.123 0.000 1.232 182 F CB 0.602 39.462 39.000 -0.234 0.000 1.175 182 F HN 0.387 nan 8.300 nan 0.000 0.569 183 E N 2.573 123.124 120.200 0.585 0.000 2.073 183 E HA 0.075 4.425 4.350 0.000 0.000 0.269 183 E C 0.282 177.099 176.600 0.362 0.000 0.917 183 E CA -0.455 56.180 56.400 0.391 0.000 0.757 183 E CB 0.463 30.317 29.700 0.257 0.000 1.111 183 E HN 0.714 nan 8.360 nan 0.000 0.410 184 Y N 4.430 124.834 120.300 0.173 0.000 2.102 184 Y HA -0.335 4.215 4.550 0.000 0.000 0.280 184 Y C 1.979 177.969 175.900 0.149 0.000 1.178 184 Y CA 2.635 60.817 58.100 0.137 0.000 1.146 184 Y CB 0.211 38.726 38.460 0.092 0.000 0.968 184 Y HN 0.715 nan 8.280 nan 0.000 0.504 185 E N 0.060 120.455 120.200 0.324 0.000 2.085 185 E HA -0.241 4.109 4.350 0.000 0.000 0.194 185 E C 2.123 178.799 176.600 0.127 0.000 0.994 185 E CA 1.819 58.350 56.400 0.219 0.000 0.801 185 E CB -0.349 29.464 29.700 0.188 0.000 0.743 185 E HN 0.651 nan 8.360 nan 0.000 0.453 186 I N 0.788 121.433 120.570 0.125 0.000 2.286 186 I HA -0.286 3.885 4.170 0.000 0.000 0.248 186 I C 2.356 178.624 176.117 0.253 0.000 1.115 186 I CA 0.795 62.168 61.300 0.122 0.000 1.392 186 I CB -0.213 37.734 38.000 -0.088 0.000 1.065 186 I HN 0.220 nan 8.210 nan 0.000 0.418 187 L N 0.428 121.779 121.223 0.214 0.000 2.044 187 L HA -0.105 4.235 4.340 0.000 0.000 0.205 187 L C 2.945 179.820 176.870 0.008 0.000 1.075 187 L CA 1.171 56.126 54.840 0.191 0.000 0.747 187 L CB -0.764 41.307 42.059 0.020 0.000 0.903 187 L HN 0.199 nan 8.230 nan 0.000 0.435 188 A N 0.468 123.212 122.820 -0.126 0.000 1.917 188 A HA -0.259 4.061 4.320 0.000 0.000 0.219 188 A C 2.317 179.758 177.584 -0.239 0.000 1.182 188 A CA 1.936 53.904 52.037 -0.114 0.000 0.633 188 A CB -0.432 18.578 19.000 0.016 0.000 0.819 188 A HN 0.325 nan 8.150 nan 0.000 0.448 189 K N -1.181 119.151 120.400 -0.113 0.000 2.032 189 K HA -0.147 4.173 4.320 0.000 0.000 0.209 189 K C 2.446 178.904 176.600 -0.237 0.000 1.048 189 K CA 1.263 57.466 56.287 -0.139 0.000 0.927 189 K CB -0.227 32.269 32.500 -0.006 0.000 0.712 189 K HN 0.230 nan 8.250 nan 0.000 0.441 190 R N 1.338 121.719 120.500 -0.199 0.000 2.073 190 R HA -0.081 4.259 4.340 0.000 0.000 0.234 190 R C 2.290 178.380 176.300 -0.350 0.000 1.134 190 R CA 1.387 57.301 56.100 -0.310 0.000 0.952 190 R CB -0.673 29.310 30.300 -0.529 0.000 0.850 190 R HN 0.214 nan 8.270 nan 0.000 0.433 191 L N -0.078 120.950 121.223 -0.324 0.000 2.046 191 L HA -0.128 4.212 4.340 0.000 0.000 0.208 191 L C 2.830 179.312 176.870 -0.648 0.000 1.077 191 L CA 1.465 56.099 54.840 -0.344 0.000 0.747 191 L CB -0.447 41.536 42.059 -0.126 0.000 0.896 191 L HN 0.179 nan 8.230 nan 0.000 0.432 192 R N 0.861 120.679 120.500 -1.136 0.000 2.096 192 R HA -0.209 4.132 4.340 0.000 0.000 0.235 192 R C 2.225 177.956 176.300 -0.949 0.000 1.127 192 R CA 1.772 57.060 56.100 -1.352 0.000 0.968 192 R CB -0.118 29.332 30.300 -1.416 0.000 0.861 192 R HN 0.603 nan 8.270 nan 0.000 0.440 193 E N -0.101 119.649 120.200 -0.750 0.000 2.208 193 E HA -0.165 4.185 4.350 0.000 0.000 0.193 193 E C 1.770 177.945 176.600 -0.707 0.000 0.988 193 E CA 0.546 56.420 56.400 -0.876 0.000 0.828 193 E CB -0.153 29.213 29.700 -0.556 0.000 0.763 193 E HN 0.230 nan 8.360 nan 0.000 0.478 194 L N 1.492 122.403 121.223 -0.520 0.000 2.141 194 L HA -0.051 4.289 4.340 0.000 0.000 0.209 194 L C 2.522 179.193 176.870 -0.331 0.000 1.094 194 L CA 1.628 56.239 54.840 -0.382 0.000 0.763 194 L CB -0.648 41.243 42.059 -0.279 0.000 0.908 194 L HN 0.263 nan 8.230 nan 0.000 0.437 195 S N -1.375 114.097 115.700 -0.381 0.000 2.371 195 S HA -0.152 4.318 4.470 0.000 0.000 0.224 195 S C 2.047 176.469 174.600 -0.297 0.000 1.029 195 S CA 0.838 58.867 58.200 -0.285 0.000 0.978 195 S CB -0.287 62.770 63.200 -0.237 0.000 0.833 195 S HN 0.327 nan 8.310 nan 0.000 0.466 196 F N 1.232 120.924 119.950 -0.430 0.000 2.146 196 F HA 0.105 4.632 4.527 -0.000 0.000 0.298 196 F C 1.904 177.474 175.800 -0.384 0.000 1.096 196 F CA 0.585 58.293 58.000 -0.485 0.000 1.275 196 F CB -0.658 37.792 39.000 -0.917 0.000 1.008 196 F HN 0.242 nan 8.300 nan 0.000 0.480 197 L N -0.595 120.468 121.223 -0.266 0.000 2.376 197 L HA -0.075 4.265 4.340 0.000 0.000 0.219 197 L C -0.295 176.479 176.870 -0.161 0.000 1.133 197 L CA 1.346 56.033 54.840 -0.255 0.000 0.816 197 L CB -0.978 40.839 42.059 -0.405 0.000 0.933 197 L HN -0.010 nan 8.230 nan 0.000 0.449 198 D N -1.992 118.322 120.400 -0.143 0.000 2.443 198 D HA 0.130 4.770 4.640 0.000 0.000 0.281 198 D C -0.110 176.148 176.300 -0.069 0.000 1.210 198 D CA -0.008 53.936 54.000 -0.094 0.000 0.875 198 D CB 0.774 41.518 40.800 -0.094 0.000 1.125 198 D HN -0.164 nan 8.370 nan 0.000 0.503 199 S N 0.673 116.344 115.700 -0.049 0.000 2.560 199 S HA 0.403 4.873 4.470 0.000 0.000 0.284 199 S C 1.586 176.171 174.600 -0.025 0.000 1.327 199 S CA 1.014 59.196 58.200 -0.031 0.000 1.055 199 S CB 0.523 63.712 63.200 -0.018 0.000 0.868 199 S HN 0.811 nan 8.310 nan 0.000 0.506 200 G N 2.170 110.960 108.800 -0.016 0.000 2.175 200 G HA2 -0.196 3.764 3.960 0.000 0.000 0.244 200 G HA3 -0.196 3.764 3.960 0.000 0.000 0.244 200 G C -0.098 174.799 174.900 -0.005 0.000 0.982 200 G CA 0.079 45.173 45.100 -0.009 0.000 0.641 200 G HN 1.090 nan 8.290 nan 0.000 0.527 201 V N 1.603 121.512 119.914 -0.009 0.000 2.350 201 V HA 0.653 4.773 4.120 0.000 0.000 0.285 201 V C 0.713 176.820 176.094 0.021 0.000 1.014 201 V CA -0.003 62.296 62.300 -0.002 0.000 0.831 201 V CB 1.534 33.346 31.823 -0.018 0.000 1.000 201 V HN 0.577 nan 8.190 nan 0.000 0.433 202 S N 6.805 122.536 115.700 0.052 0.000 2.443 202 S HA 0.441 4.911 4.470 0.000 0.000 0.284 202 S C -0.312 174.352 174.600 0.107 0.000 1.206 202 S CA -0.304 57.977 58.200 0.135 0.000 1.074 202 S CB -0.363 62.919 63.200 0.138 0.000 0.963 202 S HN 0.528 nan 8.310 nan 0.000 0.501 203 I N 6.459 127.119 120.570 0.149 0.000 2.330 203 I HA 0.430 4.600 4.170 0.000 0.000 0.289 203 I C 0.342 176.555 176.117 0.161 0.000 1.001 203 I CA -0.556 60.821 61.300 0.128 0.000 1.193 203 I CB 1.178 39.252 38.000 0.124 0.000 1.345 203 I HN 0.480 nan 8.210 nan 0.000 0.461 204 R N 6.567 127.094 120.500 0.045 0.000 2.514 204 R HA 0.682 5.022 4.340 0.000 0.000 0.301 204 R C -1.087 175.187 176.300 -0.045 0.000 0.962 204 R CA -0.871 55.202 56.100 -0.045 0.000 0.882 204 R CB 2.518 32.729 30.300 -0.149 0.000 1.143 204 R HN 0.524 nan 8.270 nan 0.000 0.452 205 L N 3.204 124.387 121.223 -0.066 0.000 2.325 205 L HA 0.527 4.867 4.340 0.000 0.000 0.281 205 L C -0.968 175.905 176.870 0.006 0.000 1.004 205 L CA -0.949 53.860 54.840 -0.051 0.000 0.823 205 L CB 1.387 43.397 42.059 -0.082 0.000 1.236 205 L HN 0.465 nan 8.230 nan 0.000 0.415 206 R N 2.310 122.799 120.500 -0.018 0.000 2.451 206 R HA 0.304 4.644 4.340 0.000 0.000 0.307 206 R C -1.188 175.108 176.300 -0.007 0.000 0.965 206 R CA -0.639 55.453 56.100 -0.013 0.000 0.865 206 R CB 1.305 31.544 30.300 -0.101 0.000 1.174 206 R HN 0.321 nan 8.270 nan 0.000 0.455 207 D N 2.497 122.940 120.400 0.073 0.000 2.428 207 D HA 0.121 4.761 4.640 0.000 0.000 0.221 207 D C 0.071 176.339 176.300 -0.054 0.000 1.123 207 D CA -0.238 53.783 54.000 0.036 0.000 0.869 207 D CB 0.929 41.768 40.800 0.064 0.000 1.032 207 D HN 0.234 nan 8.370 nan 0.000 0.506 208 K N 2.665 123.004 120.400 -0.103 0.000 2.555 208 K HA 0.004 4.324 4.320 0.000 0.000 0.193 208 K C 1.321 177.900 176.600 -0.035 0.000 1.032 208 K CA 0.241 56.481 56.287 -0.079 0.000 1.004 208 K CB 0.509 32.950 32.500 -0.099 0.000 0.804 208 K HN 0.421 nan 8.250 nan 0.000 0.496 209 R N 0.826 121.310 120.500 -0.027 0.000 2.112 209 R HA -0.060 4.280 4.340 0.000 0.000 0.216 209 R C 0.997 177.284 176.300 -0.022 0.000 1.080 209 R CA 1.522 57.617 56.100 -0.009 0.000 0.996 209 R CB 0.109 30.415 30.300 0.009 0.000 0.902 209 R HN 0.244 nan 8.270 nan 0.000 0.449 210 D N -2.607 117.766 120.400 -0.045 0.000 2.520 210 D HA 0.140 4.780 4.640 0.000 0.000 0.223 210 D C 1.003 177.259 176.300 -0.072 0.000 1.186 210 D CA 0.543 54.508 54.000 -0.059 0.000 0.821 210 D CB 0.749 41.504 40.800 -0.075 0.000 1.072 210 D HN 0.190 nan 8.370 nan 0.000 0.518 211 G N 0.928 109.684 108.800 -0.075 0.000 2.175 211 G HA2 -0.333 3.627 3.960 0.000 0.000 0.244 211 G HA3 -0.333 3.627 3.960 0.000 0.000 0.244 211 G C 0.210 175.051 174.900 -0.098 0.000 0.982 211 G CA 0.156 45.212 45.100 -0.074 0.000 0.641 211 G HN 0.593 nan 8.290 nan 0.000 0.527 212 K N 1.222 121.527 120.400 -0.158 0.000 2.448 212 K HA 0.427 4.747 4.320 0.000 0.000 0.278 212 K C 0.194 176.720 176.600 -0.125 0.000 1.009 212 K CA 0.500 56.639 56.287 -0.246 0.000 0.995 212 K CB 0.175 32.338 32.500 -0.561 0.000 0.917 212 K HN 0.462 nan 8.250 nan 0.000 0.481 213 E N 2.625 122.797 120.200 -0.045 0.000 2.408 213 E HA 0.315 4.665 4.350 0.000 0.000 0.275 213 E C -1.420 175.211 176.600 0.051 0.000 0.935 213 E CA -0.982 55.446 56.400 0.047 0.000 0.775 213 E CB 2.008 31.688 29.700 -0.034 0.000 1.277 213 E HN 0.541 nan 8.360 nan 0.000 0.455 214 D N 0.282 120.664 120.400 -0.030 0.000 2.661 214 D HA 0.235 4.875 4.640 0.000 0.000 0.228 214 D C -1.521 174.508 176.300 -0.452 0.000 1.210 214 D CA -0.370 53.439 54.000 -0.320 0.000 0.826 214 D CB 1.991 42.499 40.800 -0.487 0.000 1.542 214 D HN 0.445 nan 8.370 nan 0.000 0.447 215 H N 2.193 120.820 119.070 -0.737 0.000 3.177 215 H HA 0.296 4.852 4.556 0.000 0.000 0.314 215 H C -1.194 173.820 175.328 -0.522 0.000 1.059 215 H CA -0.549 55.188 56.048 -0.518 0.000 1.515 215 H CB 0.290 29.863 29.762 -0.315 0.000 1.672 215 H HN 0.096 nan 8.280 nan 0.000 0.514 216 F N 4.155 124.008 119.950 -0.161 0.000 2.410 216 F HA 0.223 4.750 4.527 0.000 0.000 0.349 216 F C 0.616 176.166 175.800 -0.415 0.000 1.117 216 F CA -0.456 57.292 58.000 -0.421 0.000 1.104 216 F CB 0.823 39.651 39.000 -0.287 0.000 1.122 216 F HN 0.659 nan 8.300 nan 0.000 0.483 217 H N 0.110 118.769 119.070 -0.685 0.000 3.345 217 H HA 0.335 4.891 4.556 0.000 0.000 0.215 217 H C -1.530 173.547 175.328 -0.418 0.000 1.368 217 H CA -0.813 54.944 56.048 -0.485 0.000 1.211 217 H CB -1.019 28.416 29.762 -0.546 0.000 2.467 217 H HN 0.425 nan 8.280 nan 0.000 0.530 218 Y N 1.175 121.200 120.300 -0.458 0.000 2.457 218 Y HA 0.143 4.693 4.550 0.000 0.000 0.341 218 Y C 1.246 177.033 175.900 -0.188 0.000 1.240 218 Y CA 0.146 58.018 58.100 -0.380 0.000 1.437 218 Y CB 0.871 39.002 38.460 -0.548 0.000 1.328 218 Y HN 0.529 nan 8.280 nan 0.000 0.588 219 E N 0.617 120.857 120.200 0.065 0.000 2.641 219 E HA 0.115 4.465 4.350 0.000 0.000 0.224 219 E C 1.516 178.136 176.600 0.034 0.000 0.951 219 E CA 0.170 56.588 56.400 0.030 0.000 1.102 219 E CB 0.683 30.381 29.700 -0.003 0.000 1.091 219 E HN 0.959 nan 8.360 nan 0.000 0.507 220 G N 1.263 110.109 108.800 0.078 0.000 2.956 220 G HA2 0.236 4.196 3.960 0.000 0.000 0.207 220 G HA3 0.236 4.196 3.960 0.000 0.000 0.207 220 G C 0.917 175.777 174.900 -0.067 0.000 1.162 220 G CA 0.320 45.419 45.100 -0.001 0.000 0.796 220 G HN 0.352 nan 8.290 nan 0.000 0.527 221 G N 0.745 109.542 108.800 -0.006 0.000 2.598 221 G HA2 -0.337 3.623 3.960 0.000 0.000 0.269 221 G HA3 -0.337 3.623 3.960 0.000 0.000 0.269 221 G C 1.204 176.042 174.900 -0.103 0.000 1.289 221 G CA 0.328 45.394 45.100 -0.058 0.000 0.926 221 G HN 1.011 nan 8.290 nan 0.000 0.567 222 I N -1.603 118.892 120.570 -0.125 0.000 2.916 222 I HA 0.090 4.260 4.170 0.000 0.000 0.267 222 I C 2.175 178.165 176.117 -0.212 0.000 1.263 222 I CA 2.039 63.279 61.300 -0.100 0.000 1.471 222 I CB -0.339 37.644 38.000 -0.029 0.000 1.089 222 I HN 0.442 nan 8.210 nan 0.000 0.468 223 K N 1.658 121.878 120.400 -0.300 0.000 2.103 223 K HA 0.053 4.373 4.320 0.000 0.000 0.204 223 K C 2.365 178.803 176.600 -0.269 0.000 1.052 223 K CA 1.273 57.374 56.287 -0.309 0.000 0.945 223 K CB -0.104 32.153 32.500 -0.406 0.000 0.722 223 K HN 0.488 nan 8.250 nan 0.000 0.443 224 A N 1.116 123.780 122.820 -0.260 0.000 1.969 224 A HA -0.156 4.164 4.320 0.000 0.000 0.218 224 A C 1.884 179.101 177.584 -0.613 0.000 1.169 224 A CA 0.898 52.790 52.037 -0.242 0.000 0.635 224 A CB -0.549 18.448 19.000 -0.004 0.000 0.810 224 A HN 0.280 nan 8.150 nan 0.000 0.445 225 F N 0.915 120.133 119.950 -1.219 0.000 2.134 225 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 225 F C 2.290 177.644 175.800 -0.742 0.000 1.097 225 F CA 1.585 58.617 58.000 -1.614 0.000 1.264 225 F CB -0.699 37.628 39.000 -1.122 0.000 1.001 225 F HN 0.064 nan 8.300 nan 0.000 0.479 226 V N 0.208 119.871 119.914 -0.418 0.000 2.453 226 V HA -0.235 3.885 4.120 0.000 0.000 0.247 226 V C 2.240 178.192 176.094 -0.237 0.000 1.048 226 V CA 1.852 63.941 62.300 -0.352 0.000 1.049 226 V CB -0.589 31.070 31.823 -0.272 0.000 0.672 226 V HN 0.275 nan 8.190 nan 0.000 0.457 227 E N -0.681 119.398 120.200 -0.203 0.000 2.051 227 E HA -0.269 4.081 4.350 0.000 0.000 0.192 227 E C 2.108 178.643 176.600 -0.109 0.000 0.991 227 E CA 1.847 58.169 56.400 -0.130 0.000 0.799 227 E CB -0.313 29.331 29.700 -0.094 0.000 0.748 227 E HN 0.730 nan 8.360 nan 0.000 0.449 228 Y N 1.381 121.551 120.300 -0.217 0.000 2.097 228 Y HA -0.276 4.274 4.550 0.000 0.000 0.282 228 Y C 2.039 177.869 175.900 -0.116 0.000 1.152 228 Y CA 1.293 59.314 58.100 -0.131 0.000 1.136 228 Y CB -0.215 38.159 38.460 -0.142 0.000 0.975 228 Y HN -0.012 nan 8.280 nan 0.000 0.498 229 L N 0.981 122.145 121.223 -0.099 0.000 2.127 229 L HA -0.249 4.091 4.340 0.000 0.000 0.211 229 L C 1.857 178.612 176.870 -0.191 0.000 1.089 229 L CA 1.600 56.334 54.840 -0.176 0.000 0.757 229 L CB -1.332 40.559 42.059 -0.279 0.000 0.899 229 L HN 0.410 nan 8.230 nan 0.000 0.434 230 N N -0.235 118.361 118.700 -0.174 0.000 2.373 230 N HA -0.078 4.662 4.740 0.000 0.000 0.181 230 N C 1.708 177.145 175.510 -0.123 0.000 1.082 230 N CA 0.379 53.355 53.050 -0.124 0.000 0.885 230 N CB 0.241 38.671 38.487 -0.093 0.000 0.977 230 N HN 0.536 nan 8.380 nan 0.000 0.462 231 K N 1.354 121.652 120.400 -0.171 0.000 2.152 231 K HA -0.125 4.195 4.320 0.000 0.000 0.206 231 K C 1.252 177.779 176.600 -0.121 0.000 1.048 231 K CA 1.478 57.679 56.287 -0.143 0.000 0.933 231 K CB -0.255 32.139 32.500 -0.177 0.000 0.721 231 K HN 0.082 nan 8.250 nan 0.000 0.447 232 N N 0.992 119.605 118.700 -0.146 0.000 2.467 232 N HA -0.034 4.706 4.740 0.000 0.000 0.184 232 N C -0.139 175.337 175.510 -0.057 0.000 1.106 232 N CA 0.363 53.357 53.050 -0.094 0.000 0.892 232 N CB 0.243 38.671 38.487 -0.098 0.000 0.969 232 N HN 0.295 nan 8.380 nan 0.000 0.454 233 K N -0.667 119.697 120.400 -0.060 0.000 2.296 233 K HA 0.440 4.760 4.320 0.000 0.000 0.243 233 K C -0.734 175.850 176.600 -0.027 0.000 1.082 233 K CA -0.692 55.573 56.287 -0.035 0.000 0.929 233 K CB 1.085 33.563 32.500 -0.036 0.000 1.353 233 K HN -0.212 nan 8.250 nan 0.000 0.536 234 T N 3.575 118.120 114.554 -0.014 0.000 3.064 234 T HA 0.247 4.597 4.350 0.000 0.000 0.367 234 T C -2.691 172.020 174.700 0.020 0.000 1.202 234 T CA -1.460 60.639 62.100 -0.002 0.000 1.133 234 T CB 0.964 69.833 68.868 0.001 0.000 1.074 234 T HN 0.304 nan 8.240 nan 0.000 0.519 235 P HA 0.124 nan 4.420 nan 0.000 0.264 235 P C 0.908 178.280 177.300 0.119 0.000 1.193 235 P CA -0.238 62.909 63.100 0.079 0.000 0.763 235 P CB 0.713 32.428 31.700 0.024 0.000 0.810 236 I N 0.391 121.094 120.570 0.221 0.000 3.793 236 I HA 0.137 4.307 4.170 0.000 0.000 0.315 236 I C 0.414 176.691 176.117 0.266 0.000 1.275 236 I CA 0.117 61.528 61.300 0.185 0.000 1.214 236 I CB -0.510 37.552 38.000 0.104 0.000 1.018 236 I HN 0.318 nan 8.210 nan 0.000 0.439 237 H N -0.418 118.704 119.070 0.086 0.000 3.026 237 H HA 0.386 4.942 4.556 0.000 0.000 0.352 237 H C -2.730 172.660 175.328 0.104 0.000 1.090 237 H CA -2.377 53.726 56.048 0.092 0.000 1.268 237 H CB 0.790 30.623 29.762 0.119 0.000 1.816 237 H HN -0.217 nan 8.280 nan 0.000 0.518 238 P HA -0.181 nan 4.420 nan 0.000 0.217 238 P C -0.477 176.782 177.300 -0.069 0.000 1.148 238 P CA 0.927 64.009 63.100 -0.031 0.000 0.828 238 P CB 0.350 32.065 31.700 0.024 0.000 0.783 239 N N 0.141 118.814 118.700 -0.046 0.000 2.425 239 N HA 0.331 5.071 4.740 0.000 0.000 0.268 239 N C -0.209 175.316 175.510 0.025 0.000 0.991 239 N CA -0.451 52.643 53.050 0.072 0.000 0.931 239 N CB 0.792 39.447 38.487 0.280 0.000 1.130 239 N HN 0.025 nan 8.380 nan 0.000 0.493 240 I N 2.494 123.067 120.570 0.004 0.000 2.416 240 I HA 0.127 4.297 4.170 0.000 0.000 0.288 240 I C 0.090 176.259 176.117 0.086 0.000 1.051 240 I CA -0.605 60.690 61.300 -0.008 0.000 1.375 240 I CB 0.301 38.262 38.000 -0.065 0.000 1.407 240 I HN 0.416 nan 8.210 nan 0.000 0.516 241 F N 9.047 128.878 119.950 -0.199 0.000 2.495 241 F HA 0.258 4.785 4.527 0.000 0.000 0.365 241 F C -0.873 174.934 175.800 0.011 0.000 1.090 241 F CA -0.323 57.454 58.000 -0.371 0.000 1.235 241 F CB 0.094 38.675 39.000 -0.698 0.000 1.119 241 F HN 0.325 nan 8.300 nan 0.000 0.562 242 Y N 7.638 127.627 120.300 -0.518 0.000 2.552 242 Y HA 0.562 5.112 4.550 0.000 0.000 0.337 242 Y C -1.938 173.796 175.900 -0.277 0.000 1.094 242 Y CA -1.475 56.322 58.100 -0.506 0.000 1.028 242 Y CB 1.443 39.764 38.460 -0.231 0.000 1.321 242 Y HN 0.666 nan 8.280 nan 0.000 0.456 243 F N 1.845 120.948 119.950 -1.413 0.000 2.703 243 F HA 0.679 5.206 4.527 0.000 0.000 0.308 243 F C -1.871 173.356 175.800 -0.955 0.000 1.126 243 F CA -0.867 56.515 58.000 -1.030 0.000 0.959 243 F CB 1.488 40.201 39.000 -0.478 0.000 1.297 243 F HN 0.397 nan 8.300 nan 0.000 0.441 244 S N 1.760 117.198 115.700 -0.437 0.000 2.776 244 S HA 0.727 5.197 4.470 0.000 0.000 0.284 244 S C -0.995 173.619 174.600 0.024 0.000 1.160 244 S CA 0.199 58.251 58.200 -0.248 0.000 1.051 244 S CB 0.832 63.938 63.200 -0.157 0.000 1.037 244 S HN 1.235 nan 8.310 nan 0.000 0.485 245 T N 0.784 115.416 114.554 0.130 0.000 2.916 245 T HA 0.700 5.050 4.350 0.000 0.000 0.292 245 T C -0.980 173.775 174.700 0.091 0.000 1.064 245 T CA -0.779 61.399 62.100 0.130 0.000 1.011 245 T CB 1.972 70.943 68.868 0.171 0.000 1.152 245 T HN 0.531 nan 8.240 nan 0.000 0.510 246 E N 1.045 121.285 120.200 0.068 0.000 2.502 246 E HA 0.304 4.654 4.350 0.000 0.000 0.261 246 E C -1.322 175.306 176.600 0.047 0.000 0.974 246 E CA -0.791 55.642 56.400 0.055 0.000 0.795 246 E CB 0.546 30.271 29.700 0.043 0.000 1.385 246 E HN 0.408 nan 8.360 nan 0.000 0.400 247 K N 2.393 122.823 120.400 0.050 0.000 2.328 247 K HA 0.287 4.607 4.320 0.000 0.000 0.246 247 K C -0.230 176.391 176.600 0.035 0.000 0.955 247 K CA -0.668 55.642 56.287 0.038 0.000 0.817 247 K CB 1.250 33.771 32.500 0.035 0.000 1.208 247 K HN 0.538 nan 8.250 nan 0.000 0.432 248 D N 0.754 121.170 120.400 0.027 0.000 2.955 248 D HA -0.224 4.416 4.640 0.000 0.000 0.226 248 D C 0.715 177.030 176.300 0.025 0.000 1.178 248 D CA 1.587 55.601 54.000 0.024 0.000 0.808 248 D CB -0.885 39.929 40.800 0.023 0.000 1.099 248 D HN 0.997 nan 8.370 nan 0.000 0.421 249 G N -0.384 108.433 108.800 0.028 0.000 2.176 249 G HA2 -0.317 3.643 3.960 0.000 0.000 0.253 249 G HA3 -0.317 3.643 3.960 0.000 0.000 0.253 249 G C 0.289 175.208 174.900 0.033 0.000 0.979 249 G CA 0.318 45.435 45.100 0.029 0.000 0.641 249 G HN 0.523 nan 8.290 nan 0.000 0.530 250 I N 1.688 122.280 120.570 0.038 0.000 2.362 250 I HA 0.532 4.702 4.170 0.000 0.000 0.289 250 I C 0.968 177.119 176.117 0.057 0.000 0.994 250 I CA -0.555 60.772 61.300 0.045 0.000 1.158 250 I CB 1.698 39.725 38.000 0.045 0.000 1.315 250 I HN 0.119 nan 8.210 nan 0.000 0.451 251 G N 5.203 114.036 108.800 0.055 0.000 2.372 251 G HA2 0.481 4.441 3.960 0.000 0.000 0.283 251 G HA3 0.481 4.441 3.960 0.000 0.000 0.283 251 G C -0.945 173.994 174.900 0.064 0.000 1.177 251 G CA -0.296 44.837 45.100 0.055 0.000 0.842 251 G HN 0.428 nan 8.290 nan 0.000 0.503 252 V N 1.692 121.648 119.914 0.070 0.000 2.686 252 V HA 0.783 4.903 4.120 0.000 0.000 0.306 252 V C -1.129 174.902 176.094 -0.106 0.000 1.065 252 V CA -0.884 61.451 62.300 0.059 0.000 0.894 252 V CB 1.829 33.758 31.823 0.177 0.000 1.004 252 V HN 0.857 nan 8.190 nan 0.000 0.424 253 E N 4.652 124.704 120.200 -0.248 0.000 2.260 253 E HA 0.714 5.064 4.350 0.000 0.000 0.266 253 E C -2.048 174.232 176.600 -0.532 0.000 0.887 253 E CA -0.529 55.564 56.400 -0.511 0.000 0.777 253 E CB 2.356 31.922 29.700 -0.223 0.000 1.205 253 E HN 0.660 nan 8.360 nan 0.000 0.414 254 V N 1.992 121.329 119.914 -0.962 0.000 2.823 254 V HA 0.888 5.008 4.120 0.000 0.000 0.312 254 V C -0.774 175.037 176.094 -0.472 0.000 1.072 254 V CA -0.646 61.315 62.300 -0.565 0.000 0.937 254 V CB 1.800 33.416 31.823 -0.346 0.000 1.013 254 V HN 0.778 nan 8.190 nan 0.000 0.430 255 A N 4.615 127.302 122.820 -0.221 0.000 2.429 255 A HA 0.911 5.231 4.320 0.000 0.000 0.289 255 A C -1.344 176.169 177.584 -0.119 0.000 1.043 255 A CA -0.396 51.557 52.037 -0.140 0.000 0.722 255 A CB 1.361 20.307 19.000 -0.091 0.000 1.243 255 A HN 1.297 nan 8.150 nan 0.000 0.415 256 L N -0.045 121.142 121.223 -0.061 0.000 2.415 256 L HA 1.030 5.371 4.340 0.000 0.000 0.256 256 L C -0.811 176.031 176.870 -0.046 0.000 1.010 256 L CA -0.752 54.045 54.840 -0.073 0.000 0.826 256 L CB 1.952 43.994 42.059 -0.029 0.000 1.405 256 L HN 0.845 nan 8.230 nan 0.000 0.410 257 Q N 0.564 120.295 119.800 -0.115 0.000 2.403 257 Q HA 0.438 4.778 4.340 0.000 0.000 0.267 257 Q C -2.409 173.626 176.000 0.059 0.000 0.991 257 Q CA -0.438 55.437 55.803 0.119 0.000 0.906 257 Q CB 1.567 30.309 28.738 0.006 0.000 1.422 257 Q HN 0.721 nan 8.270 nan 0.000 0.400 258 W N 3.155 124.644 121.300 0.314 0.000 2.449 258 W HA 0.417 5.077 4.660 0.000 0.000 0.331 258 W C -0.078 176.494 176.519 0.089 0.000 1.119 258 W CA -0.147 57.258 57.345 0.100 0.000 1.240 258 W CB 1.650 31.090 29.460 -0.035 0.000 1.251 258 W HN 0.890 nan 8.180 nan 0.000 0.576 259 N N -0.390 118.439 118.700 0.215 0.000 2.381 259 N HA 0.148 4.888 4.740 0.000 0.000 0.294 259 N C 0.057 175.581 175.510 0.023 0.000 1.216 259 N CA -0.606 52.500 53.050 0.093 0.000 0.803 259 N CB 0.772 39.271 38.487 0.020 0.000 1.372 259 N HN 0.283 nan 8.380 nan 0.000 0.500 260 D N -1.492 118.883 120.400 -0.041 0.000 2.332 260 D HA 0.093 4.733 4.640 0.000 0.000 0.244 260 D C 0.574 176.665 176.300 -0.349 0.000 1.136 260 D CA -0.248 53.660 54.000 -0.154 0.000 0.884 260 D CB -0.815 39.930 40.800 -0.092 0.000 0.906 260 D HN 0.590 nan 8.370 nan 0.000 0.520 261 G N -0.567 108.059 108.800 -0.290 0.000 2.509 261 G HA2 0.385 4.345 3.960 0.000 0.000 0.269 261 G HA3 0.385 4.345 3.960 0.000 0.000 0.269 261 G C -0.271 174.234 174.900 -0.660 0.000 1.416 261 G CA -0.676 44.220 45.100 -0.340 0.000 1.052 261 G HN 0.161 nan 8.290 nan 0.000 0.542 262 F N -1.402 118.579 119.950 0.051 0.000 2.798 262 F HA 0.358 4.885 4.527 -0.000 0.000 0.328 262 F C 0.868 176.693 175.800 0.042 0.000 1.098 262 F CA -0.287 57.744 58.000 0.052 0.000 1.172 262 F CB 0.754 39.777 39.000 0.037 0.000 1.072 262 F HN 0.121 nan 8.300 nan 0.000 0.555 263 Q N 1.191 121.074 119.800 0.138 0.000 2.256 263 Q HA 0.291 4.631 4.340 0.000 0.000 0.232 263 Q C -0.208 175.813 176.000 0.036 0.000 0.965 263 Q CA -0.146 55.706 55.803 0.082 0.000 0.908 263 Q CB 0.871 29.640 28.738 0.052 0.000 1.209 263 Q HN 0.203 nan 8.270 nan 0.000 0.489 264 E N 1.141 121.343 120.200 0.003 0.000 2.165 264 E HA 0.319 4.669 4.350 0.000 0.000 0.266 264 E C -1.273 175.263 176.600 -0.108 0.000 0.889 264 E CA -0.393 55.983 56.400 -0.040 0.000 0.756 264 E CB 0.545 30.233 29.700 -0.019 0.000 1.131 264 E HN 0.593 nan 8.360 nan 0.000 0.411 265 N N 5.328 123.938 118.700 -0.149 0.000 2.746 265 N HA 0.316 5.056 4.740 0.000 0.000 0.250 265 N C -1.081 174.205 175.510 -0.373 0.000 1.146 265 N CA -0.281 52.619 53.050 -0.251 0.000 0.828 265 N CB 1.085 39.539 38.487 -0.055 0.000 1.158 265 N HN 0.335 nan 8.380 nan 0.000 0.519 266 I N 2.071 122.337 120.570 -0.507 0.000 2.330 266 I HA 0.271 4.441 4.170 0.000 0.000 0.289 266 I C -0.738 174.946 176.117 -0.722 0.000 1.001 266 I CA -0.775 60.206 61.300 -0.531 0.000 1.193 266 I CB 0.403 38.116 38.000 -0.479 0.000 1.345 266 I HN 0.281 nan 8.210 nan 0.000 0.461 267 Y N 5.001 125.059 120.300 -0.402 0.000 2.367 267 Y HA 0.366 4.916 4.550 0.000 0.000 0.342 267 Y C 0.178 175.739 175.900 -0.564 0.000 0.979 267 Y CA -0.539 57.301 58.100 -0.433 0.000 1.161 267 Y CB 1.163 39.486 38.460 -0.230 0.000 1.155 267 Y HN 0.497 nan 8.280 nan 0.000 0.503 268 C N 5.087 123.965 119.300 -0.703 0.000 2.351 268 C HA 0.659 5.119 4.460 0.000 0.000 0.326 268 C C -0.555 173.947 174.990 -0.813 0.000 1.272 268 C CA -1.169 57.407 59.018 -0.738 0.000 1.650 268 C CB -0.840 26.337 27.740 -0.938 0.000 2.257 268 C HN 0.648 nan 8.230 nan 0.000 0.505 269 F N 0.867 120.746 119.950 -0.117 0.000 2.565 269 F HA 0.548 5.075 4.527 0.000 0.000 0.313 269 F C 0.401 176.291 175.800 0.151 0.000 1.091 269 F CA -0.489 57.534 58.000 0.040 0.000 0.915 269 F CB 1.796 40.808 39.000 0.020 0.000 1.208 269 F HN 0.324 nan 8.300 nan 0.000 0.453 270 T N 2.635 117.423 114.554 0.390 0.000 2.833 270 T HA 0.258 4.608 4.350 0.000 0.000 0.297 270 T C -0.512 174.349 174.700 0.267 0.000 1.015 270 T CA -0.818 61.494 62.100 0.352 0.000 0.963 270 T CB 0.451 69.598 68.868 0.465 0.000 0.955 270 T HN 0.618 nan 8.240 nan 0.000 0.449 271 N N 3.791 122.600 118.700 0.182 0.000 2.727 271 N HA -0.200 4.540 4.740 0.000 0.000 0.249 271 N C 0.357 175.913 175.510 0.077 0.000 1.048 271 N CA 0.787 53.902 53.050 0.109 0.000 0.714 271 N CB -1.233 37.315 38.487 0.102 0.000 0.959 271 N HN 0.788 nan 8.380 nan 0.000 0.544 272 N N -2.640 116.114 118.700 0.090 0.000 2.900 272 N HA -0.193 4.547 4.740 0.000 0.000 0.240 272 N C -0.452 175.136 175.510 0.131 0.000 0.953 272 N CA 1.140 54.206 53.050 0.026 0.000 0.950 272 N CB -0.834 37.610 38.487 -0.071 0.000 1.102 272 N HN 0.490 nan 8.380 nan 0.000 0.593 273 I N 2.321 122.989 120.570 0.163 0.000 2.325 273 I HA 0.247 4.417 4.170 0.000 0.000 0.291 273 I C -1.768 174.456 176.117 0.179 0.000 1.019 273 I CA -1.993 59.362 61.300 0.090 0.000 1.302 273 I CB 0.637 38.591 38.000 -0.076 0.000 1.401 273 I HN -0.141 nan 8.210 nan 0.000 0.485 274 P HA 0.212 nan 4.420 nan 0.000 0.277 274 P C -0.989 176.235 177.300 -0.127 0.000 1.240 274 P CA -0.621 62.389 63.100 -0.150 0.000 0.798 274 P CB 1.026 32.644 31.700 -0.137 0.000 0.979 275 Q N 1.197 120.884 119.800 -0.188 0.000 2.508 275 Q HA 0.264 4.604 4.340 0.000 0.000 0.247 275 Q C 1.319 177.260 176.000 -0.098 0.000 1.047 275 Q CA -0.227 55.553 55.803 -0.040 0.000 0.783 275 Q CB 0.999 29.834 28.738 0.161 0.000 1.172 275 Q HN 0.366 nan 8.270 nan 0.000 0.515 276 R N 1.695 122.153 120.500 -0.069 0.000 2.083 276 R HA -0.148 4.192 4.340 0.000 0.000 0.237 276 R C -0.157 176.109 176.300 -0.055 0.000 1.137 276 R CA 1.784 57.843 56.100 -0.070 0.000 0.951 276 R CB 0.414 30.700 30.300 -0.023 0.000 0.851 276 R HN 0.504 nan 8.270 nan 0.000 0.434 277 D N -0.306 120.087 120.400 -0.012 0.000 2.319 277 D HA 0.164 4.804 4.640 0.000 0.000 0.230 277 D C 0.974 177.288 176.300 0.023 0.000 1.094 277 D CA 0.840 54.843 54.000 0.004 0.000 0.856 277 D CB 0.377 41.191 40.800 0.023 0.000 0.915 277 D HN 0.513 nan 8.370 nan 0.000 0.517 278 G N 0.367 109.181 108.800 0.023 0.000 2.556 278 G HA2 0.053 4.013 3.960 0.000 0.000 0.283 278 G HA3 0.053 4.013 3.960 0.000 0.000 0.283 278 G C 0.585 175.612 174.900 0.211 0.000 1.177 278 G CA 0.136 45.288 45.100 0.086 0.000 0.978 278 G HN 1.055 nan 8.290 nan 0.000 0.554 279 G N -3.865 105.036 108.800 0.167 0.000 2.278 279 G HA2 0.494 4.454 3.960 0.000 0.000 0.265 279 G HA3 0.494 4.454 3.960 0.000 0.000 0.265 279 G C 1.068 176.002 174.900 0.057 0.000 1.329 279 G CA 1.398 46.534 45.100 0.060 0.000 1.017 279 G HN 2.306 nan 8.290 nan 0.000 0.472 280 T N -1.508 112.993 114.554 -0.089 0.000 2.803 280 T HA -0.167 4.183 4.350 0.000 0.000 0.269 280 T C 1.917 176.660 174.700 0.071 0.000 1.052 280 T CA 2.539 64.616 62.100 -0.038 0.000 1.136 280 T CB -0.835 67.977 68.868 -0.093 0.000 0.864 280 T HN 1.006 nan 8.240 nan 0.000 0.467 281 H N 0.020 119.112 119.070 0.037 0.000 2.428 281 H HA 0.186 4.743 4.556 0.000 0.000 0.296 281 H C 2.365 177.744 175.328 0.085 0.000 1.062 281 H CA 0.604 56.688 56.048 0.061 0.000 1.350 281 H CB -0.290 29.496 29.762 0.041 0.000 1.403 281 H HN 0.296 nan 8.280 nan 0.000 0.533 282 L N 2.042 123.495 121.223 0.384 0.000 2.072 282 L HA 0.088 4.428 4.340 0.000 0.000 0.205 282 L C 2.689 179.687 176.870 0.213 0.000 1.079 282 L CA 1.650 56.592 54.840 0.170 0.000 0.752 282 L CB -0.965 41.145 42.059 0.086 0.000 0.906 282 L HN 0.316 nan 8.230 nan 0.000 0.436 283 A N -0.313 122.609 122.820 0.171 0.000 1.883 283 A HA -0.128 4.192 4.320 0.000 0.000 0.217 283 A C 2.332 179.995 177.584 0.132 0.000 1.186 283 A CA 1.805 53.916 52.037 0.124 0.000 0.624 283 A CB -1.645 17.404 19.000 0.083 0.000 0.822 283 A HN 0.525 nan 8.150 nan 0.000 0.444 284 G N -1.572 107.319 108.800 0.151 0.000 2.408 284 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 284 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 284 G C 1.455 176.454 174.900 0.164 0.000 1.150 284 G CA 1.084 46.266 45.100 0.137 0.000 0.776 284 G HN 0.500 nan 8.290 nan 0.000 0.542 285 F N 1.658 121.654 119.950 0.075 0.000 2.051 285 F HA -0.039 4.488 4.527 0.000 0.000 0.296 285 F C 2.914 178.745 175.800 0.051 0.000 1.122 285 F CA 1.812 59.853 58.000 0.069 0.000 1.201 285 F CB -0.192 38.829 39.000 0.035 0.000 0.978 285 F HN -0.020 nan 8.300 nan 0.000 0.472 286 R N 0.396 121.001 120.500 0.176 0.000 2.096 286 R HA -0.201 4.139 4.340 0.000 0.000 0.240 286 R C 2.469 178.748 176.300 -0.036 0.000 1.139 286 R CA 1.442 57.574 56.100 0.053 0.000 0.952 286 R CB -1.126 29.250 30.300 0.126 0.000 0.854 286 R HN 0.456 nan 8.270 nan 0.000 0.436 287 A N 1.416 124.238 122.820 0.004 0.000 1.841 287 A HA -0.188 4.132 4.320 0.000 0.000 0.216 287 A C 2.435 179.995 177.584 -0.040 0.000 1.199 287 A CA 1.992 54.025 52.037 -0.006 0.000 0.621 287 A CB -0.986 18.025 19.000 0.018 0.000 0.835 287 A HN 0.432 nan 8.150 nan 0.000 0.445 288 A N -1.457 121.330 122.820 -0.055 0.000 1.940 288 A HA -0.138 4.182 4.320 0.000 0.000 0.219 288 A C 2.196 179.706 177.584 -0.122 0.000 1.176 288 A CA 2.387 54.381 52.037 -0.071 0.000 0.631 288 A CB -0.514 18.457 19.000 -0.049 0.000 0.814 288 A HN 0.613 nan 8.150 nan 0.000 0.446 289 M N -0.262 119.206 119.600 -0.220 0.000 2.067 289 M HA -0.105 4.376 4.480 0.000 0.000 0.260 289 M C 2.111 178.354 176.300 -0.096 0.000 1.069 289 M CA 2.570 57.732 55.300 -0.230 0.000 1.117 289 M CB -0.942 31.417 32.600 -0.401 0.000 1.334 289 M HN 0.357 nan 8.290 nan 0.000 0.407 290 T N 0.693 115.206 114.554 -0.068 0.000 2.652 290 T HA -0.200 4.150 4.350 0.000 0.000 0.267 290 T C 1.956 176.642 174.700 -0.024 0.000 1.039 290 T CA 1.747 63.832 62.100 -0.026 0.000 1.153 290 T CB -0.442 68.418 68.868 -0.012 0.000 0.863 290 T HN 0.370 nan 8.240 nan 0.000 0.428 291 R N 0.624 121.108 120.500 -0.028 0.000 2.094 291 R HA -0.149 4.191 4.340 0.000 0.000 0.239 291 R C 2.412 178.702 176.300 -0.017 0.000 1.137 291 R CA 2.146 58.235 56.100 -0.019 0.000 0.943 291 R CB -1.021 29.267 30.300 -0.019 0.000 0.850 291 R HN 0.392 nan 8.270 nan 0.000 0.433 292 T N 2.390 116.924 114.554 -0.033 0.000 2.652 292 T HA -0.135 4.215 4.350 0.000 0.000 0.267 292 T C 1.880 176.574 174.700 -0.009 0.000 1.039 292 T CA 1.167 63.248 62.100 -0.031 0.000 1.153 292 T CB -0.198 68.626 68.868 -0.073 0.000 0.863 292 T HN 0.067 nan 8.240 nan 0.000 0.428 293 L N 1.737 122.941 121.223 -0.031 0.000 1.989 293 L HA -0.076 4.264 4.340 0.000 0.000 0.211 293 L C 2.393 179.269 176.870 0.011 0.000 1.071 293 L CA 1.763 56.581 54.840 -0.036 0.000 0.749 293 L CB -1.714 40.305 42.059 -0.066 0.000 0.890 293 L HN 0.242 nan 8.230 nan 0.000 0.431 294 N N 0.175 118.874 118.700 -0.002 0.000 2.094 294 N HA -0.169 4.571 4.740 0.000 0.000 0.191 294 N C 1.836 177.358 175.510 0.021 0.000 1.023 294 N CA 1.659 54.711 53.050 0.004 0.000 0.857 294 N CB -0.272 38.215 38.487 -0.001 0.000 1.013 294 N HN 0.359 nan 8.380 nan 0.000 0.426 295 A N -0.113 122.724 122.820 0.028 0.000 1.908 295 A HA -0.201 4.119 4.320 0.000 0.000 0.218 295 A C 2.196 179.812 177.584 0.054 0.000 1.181 295 A CA 1.300 53.355 52.037 0.031 0.000 0.627 295 A CB -1.049 17.968 19.000 0.029 0.000 0.818 295 A HN 0.469 nan 8.150 nan 0.000 0.445 296 Y N 0.230 120.498 120.300 -0.052 0.000 2.145 296 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 296 Y C 2.383 178.268 175.900 -0.025 0.000 1.145 296 Y CA 2.222 60.290 58.100 -0.053 0.000 1.148 296 Y CB -0.265 38.129 38.460 -0.109 0.000 0.981 296 Y HN 0.284 nan 8.280 nan 0.000 0.507 297 M N -0.216 119.401 119.600 0.029 0.000 2.213 297 M HA -0.213 4.267 4.480 0.000 0.000 0.263 297 M C 1.219 177.556 176.300 0.063 0.000 1.062 297 M CA 1.714 57.009 55.300 -0.008 0.000 1.105 297 M CB -0.321 32.261 32.600 -0.030 0.000 1.385 297 M HN 0.250 nan 8.290 nan 0.000 0.417 298 D N 0.870 121.276 120.400 0.010 0.000 2.110 298 D HA -0.103 4.537 4.640 0.000 0.000 0.202 298 D C 1.927 178.208 176.300 -0.032 0.000 0.975 298 D CA 1.312 55.311 54.000 -0.001 0.000 0.839 298 D CB -0.387 40.411 40.800 -0.004 0.000 0.996 298 D HN 0.450 nan 8.370 nan 0.000 0.464 299 K N 0.846 121.209 120.400 -0.063 0.000 2.097 299 K HA -0.082 4.238 4.320 0.000 0.000 0.206 299 K C 0.986 177.507 176.600 -0.132 0.000 1.049 299 K CA 1.044 57.278 56.287 -0.088 0.000 0.933 299 K CB -0.091 32.359 32.500 -0.084 0.000 0.717 299 K HN -0.030 nan 8.250 nan 0.000 0.442 300 E N 0.620 120.708 120.200 -0.187 0.000 2.403 300 E HA 0.052 4.402 4.350 0.000 0.000 0.187 300 E C 0.847 177.341 176.600 -0.177 0.000 1.073 300 E CA 0.542 56.820 56.400 -0.203 0.000 0.888 300 E CB 0.275 29.812 29.700 -0.271 0.000 1.035 300 E HN 0.628 nan 8.360 nan 0.000 0.471 301 G N 1.201 109.944 108.800 -0.095 0.000 2.200 301 G HA2 -0.388 3.572 3.960 0.000 0.000 0.267 301 G HA3 -0.388 3.572 3.960 0.000 0.000 0.267 301 G C 0.783 175.634 174.900 -0.081 0.000 0.993 301 G CA 1.017 46.060 45.100 -0.095 0.000 0.701 301 G HN 0.360 nan 8.290 nan 0.000 0.524 302 Y N 1.143 121.383 120.300 -0.099 0.000 2.165 302 Y HA -0.128 4.422 4.550 0.000 0.000 0.286 302 Y C 3.082 178.953 175.900 -0.048 0.000 1.155 302 Y CA 2.029 60.089 58.100 -0.067 0.000 1.164 302 Y CB -0.430 37.996 38.460 -0.057 0.000 0.978 302 Y HN 0.362 nan 8.280 nan 0.000 0.513 303 S N -0.438 115.336 115.700 0.123 0.000 2.383 303 S HA -0.171 4.299 4.470 0.000 0.000 0.227 303 S C 1.881 176.494 174.600 0.022 0.000 1.026 303 S CA 1.256 59.490 58.200 0.057 0.000 0.981 303 S CB -0.259 62.964 63.200 0.037 0.000 0.818 303 S HN 0.208 nan 8.310 nan 0.000 0.472 304 K N 1.705 122.108 120.400 0.004 0.000 2.442 304 K HA 0.008 4.328 4.320 0.000 0.000 0.198 304 K C 1.821 178.409 176.600 -0.020 0.000 1.044 304 K CA 1.094 57.372 56.287 -0.015 0.000 0.948 304 K CB 0.012 32.492 32.500 -0.032 0.000 0.762 304 K HN 0.029 nan 8.250 nan 0.000 0.472 305 K N -0.797 119.593 120.400 -0.017 0.000 2.214 305 K HA 0.235 4.555 4.320 0.000 0.000 0.210 305 K C 1.873 178.472 176.600 -0.002 0.000 1.036 305 K CA 0.954 57.229 56.287 -0.020 0.000 0.958 305 K CB -0.390 32.086 32.500 -0.040 0.000 0.973 305 K HN 0.038 nan 8.250 nan 0.000 0.466 306 A N 1.511 124.340 122.820 0.016 0.000 1.892 306 A HA -0.110 4.210 4.320 0.000 0.000 0.218 306 A C 0.644 178.237 177.584 0.014 0.000 1.188 306 A CA 1.873 53.924 52.037 0.022 0.000 0.631 306 A CB -0.211 18.814 19.000 0.042 0.000 0.822 306 A HN 0.458 nan 8.150 nan 0.000 0.447 307 K N -1.453 118.955 120.400 0.013 0.000 3.224 307 K HA -0.109 4.211 4.320 0.000 0.000 0.270 307 K C -0.550 176.056 176.600 0.010 0.000 1.165 307 K CA 0.874 57.166 56.287 0.008 0.000 0.801 307 K CB -2.203 30.300 32.500 0.004 0.000 1.286 307 K HN 1.157 nan 8.250 nan 0.000 0.500 308 V N -2.261 117.661 119.914 0.013 0.000 3.040 308 V HA 0.631 4.751 4.120 0.000 0.000 0.312 308 V C 1.340 177.440 176.094 0.010 0.000 1.115 308 V CA 0.096 62.403 62.300 0.011 0.000 0.998 308 V CB 2.026 33.856 31.823 0.013 0.000 1.042 308 V HN 0.185 nan 8.190 nan 0.000 0.433 309 S N 1.164 116.869 115.700 0.008 0.000 2.458 309 S HA 0.390 4.860 4.470 0.000 0.000 0.223 309 S C 1.212 175.815 174.600 0.006 0.000 1.019 309 S CA 0.648 58.852 58.200 0.007 0.000 0.937 309 S CB -0.275 62.929 63.200 0.007 0.000 0.788 309 S HN 2.799 nan 8.310 nan 0.000 0.511 310 A N 1.127 123.950 122.820 0.006 0.000 1.977 310 A HA -0.054 4.266 4.320 0.000 0.000 0.256 310 A C 0.309 177.897 177.584 0.007 0.000 1.365 310 A CA 0.753 52.791 52.037 0.003 0.000 0.721 310 A CB -2.422 16.573 19.000 -0.010 0.000 1.192 310 A HN 0.708 nan 8.150 nan 0.000 0.289 311 T N 1.017 115.580 114.554 0.015 0.000 2.882 311 T HA 0.523 4.873 4.350 0.000 0.000 0.287 311 T C 1.861 176.578 174.700 0.028 0.000 1.014 311 T CA 0.870 62.982 62.100 0.019 0.000 1.049 311 T CB 0.929 69.809 68.868 0.021 0.000 1.001 311 T HN 1.657 nan 8.240 nan 0.000 0.525 312 G N 2.144 110.961 108.800 0.028 0.000 2.476 312 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 312 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 312 G C 1.096 176.032 174.900 0.060 0.000 1.164 312 G CA 1.166 46.289 45.100 0.039 0.000 0.768 312 G HN 0.831 nan 8.290 nan 0.000 0.560 313 D N 0.219 120.650 120.400 0.053 0.000 2.271 313 D HA -0.063 4.577 4.640 0.000 0.000 0.207 313 D C 2.021 178.369 176.300 0.079 0.000 0.983 313 D CA 1.461 55.497 54.000 0.061 0.000 0.878 313 D CB -0.099 40.729 40.800 0.046 0.000 0.920 313 D HN 0.636 nan 8.370 nan 0.000 0.479 314 D N -0.629 119.815 120.400 0.074 0.000 2.277 314 D HA 0.082 4.722 4.640 0.000 0.000 0.209 314 D C 1.839 178.202 176.300 0.105 0.000 0.970 314 D CA 0.621 54.672 54.000 0.085 0.000 0.874 314 D CB -0.070 40.764 40.800 0.056 0.000 0.982 314 D HN 0.054 nan 8.370 nan 0.000 0.504 315 A N 0.350 123.231 122.820 0.103 0.000 2.066 315 A HA 0.017 4.337 4.320 0.000 0.000 0.218 315 A C 2.116 179.898 177.584 0.330 0.000 1.157 315 A CA 0.631 52.758 52.037 0.151 0.000 0.670 315 A CB -0.373 18.690 19.000 0.106 0.000 0.804 315 A HN 0.190 nan 8.150 nan 0.000 0.453 316 R N 0.151 120.788 120.500 0.229 0.000 2.359 316 R HA 0.132 4.472 4.340 0.000 0.000 0.231 316 R C -0.434 175.975 176.300 0.182 0.000 0.913 316 R CA -0.118 56.103 56.100 0.202 0.000 1.075 316 R CB 0.241 30.613 30.300 0.120 0.000 1.087 316 R HN 0.561 nan 8.270 nan 0.000 0.515 317 E N 0.440 120.778 120.200 0.229 0.000 2.316 317 E HA 0.099 4.449 4.350 0.000 0.000 0.275 317 E C 0.598 177.324 176.600 0.210 0.000 1.029 317 E CA 0.244 56.762 56.400 0.197 0.000 0.871 317 E CB 0.899 30.729 29.700 0.217 0.000 1.022 317 E HN 0.363 nan 8.360 nan 0.000 0.418 318 G N 2.896 111.757 108.800 0.102 0.000 2.179 318 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 318 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 318 G C -0.125 174.807 174.900 0.053 0.000 1.010 318 G CA 0.523 45.653 45.100 0.051 0.000 0.736 318 G HN 0.383 nan 8.290 nan 0.000 0.513 319 L N 0.166 121.341 121.223 -0.080 0.000 2.343 319 L HA 0.856 5.196 4.340 0.000 0.000 0.275 319 L C 0.019 176.727 176.870 -0.270 0.000 1.056 319 L CA -0.964 53.613 54.840 -0.438 0.000 0.804 319 L CB 1.055 42.787 42.059 -0.545 0.000 1.203 319 L HN 0.137 nan 8.230 nan 0.000 0.440 320 I N 4.711 125.098 120.570 -0.305 0.000 2.512 320 I HA 0.704 4.874 4.170 0.000 0.000 0.287 320 I C -0.747 175.234 176.117 -0.227 0.000 1.069 320 I CA -0.495 60.689 61.300 -0.193 0.000 1.056 320 I CB 1.765 39.684 38.000 -0.135 0.000 1.229 320 I HN 0.828 nan 8.210 nan 0.000 0.429 321 A N 5.746 128.442 122.820 -0.206 0.000 2.539 321 A HA 0.888 5.209 4.320 0.000 0.000 0.296 321 A C -1.535 175.903 177.584 -0.244 0.000 1.073 321 A CA -0.538 51.365 52.037 -0.223 0.000 0.700 321 A CB 2.151 21.035 19.000 -0.193 0.000 1.296 321 A HN 0.343 nan 8.150 nan 0.000 0.405 322 V N 1.397 121.169 119.914 -0.237 0.000 2.483 322 V HA 0.518 4.638 4.120 0.000 0.000 0.297 322 V C -0.776 175.216 176.094 -0.170 0.000 1.027 322 V CA -0.487 61.720 62.300 -0.155 0.000 0.855 322 V CB 1.591 33.315 31.823 -0.165 0.000 0.995 322 V HN 0.686 nan 8.190 nan 0.000 0.424 323 V N 3.695 123.503 119.914 -0.177 0.000 2.349 323 V HA 0.468 4.588 4.120 0.000 0.000 0.284 323 V C 0.103 176.184 176.094 -0.022 0.000 1.014 323 V CA -0.239 61.947 62.300 -0.190 0.000 0.826 323 V CB 1.603 33.196 31.823 -0.383 0.000 1.009 323 V HN 0.827 nan 8.190 nan 0.000 0.431 324 S N 4.820 120.535 115.700 0.026 0.000 2.474 324 S HA 0.700 5.171 4.470 0.000 0.000 0.321 324 S C -0.477 174.171 174.600 0.079 0.000 1.080 324 S CA -0.544 57.723 58.200 0.112 0.000 1.106 324 S CB 1.157 64.390 63.200 0.056 0.000 0.984 324 S HN 0.810 nan 8.310 nan 0.000 0.464 325 V N 2.947 122.953 119.914 0.153 0.000 2.547 325 V HA 0.792 4.912 4.120 0.000 0.000 0.299 325 V C -0.542 175.625 176.094 0.122 0.000 1.040 325 V CA -0.909 61.475 62.300 0.141 0.000 0.913 325 V CB 1.496 33.435 31.823 0.195 0.000 0.992 325 V HN 0.682 nan 8.190 nan 0.000 0.449 326 K N 3.334 123.784 120.400 0.084 0.000 2.530 326 K HA 0.601 4.921 4.320 0.000 0.000 0.230 326 K C -0.873 175.763 176.600 0.060 0.000 1.002 326 K CA -0.298 56.031 56.287 0.070 0.000 1.014 326 K CB 1.133 33.663 32.500 0.050 0.000 1.286 326 K HN 0.992 nan 8.250 nan 0.000 0.480 327 V N 3.270 123.219 119.914 0.058 0.000 2.630 327 V HA 0.622 4.742 4.120 0.000 0.000 0.305 327 V C -2.083 174.029 176.094 0.031 0.000 1.046 327 V CA -2.097 60.222 62.300 0.033 0.000 0.934 327 V CB 1.974 33.797 31.823 -0.000 0.000 1.003 327 V HN 0.498 nan 8.190 nan 0.000 0.451 328 P HA 0.002 nan 4.420 nan 0.000 0.212 328 P C -0.144 177.174 177.300 0.030 0.000 1.180 328 P CA 1.346 64.466 63.100 0.034 0.000 0.906 328 P CB 0.159 31.877 31.700 0.031 0.000 0.782 329 D N -1.293 119.113 120.400 0.011 0.000 2.434 329 D HA 0.260 4.900 4.640 0.000 0.000 0.275 329 D C -2.558 173.712 176.300 -0.050 0.000 1.172 329 D CA -2.181 51.823 54.000 0.008 0.000 0.916 329 D CB 0.046 40.860 40.800 0.023 0.000 1.041 329 D HN -0.011 nan 8.370 nan 0.000 0.501 330 P HA 0.205 nan 4.420 nan 0.000 0.272 330 P C -0.838 176.222 177.300 -0.399 0.000 1.223 330 P CA -0.232 62.695 63.100 -0.288 0.000 0.784 330 P CB 0.768 32.319 31.700 -0.248 0.000 0.923 331 K N 1.729 121.747 120.400 -0.637 0.000 2.397 331 K HA 0.569 4.889 4.320 0.000 0.000 0.253 331 K C -1.085 175.093 176.600 -0.704 0.000 0.932 331 K CA -0.367 55.656 56.287 -0.441 0.000 0.795 331 K CB 1.424 33.792 32.500 -0.220 0.000 1.159 331 K HN 0.335 nan 8.250 nan 0.000 0.424 332 F N 0.136 120.133 119.950 0.078 0.000 2.565 332 F HA 0.146 4.673 4.527 -0.000 0.000 0.313 332 F C 1.228 177.073 175.800 0.075 0.000 1.091 332 F CA -0.916 57.129 58.000 0.075 0.000 0.915 332 F CB 2.197 41.267 39.000 0.117 0.000 1.208 332 F HN 0.533 nan 8.300 nan 0.000 0.453 333 S N -0.420 115.407 115.700 0.213 0.000 2.650 333 S HA 0.199 4.669 4.470 0.000 0.000 0.219 333 S C 0.169 174.819 174.600 0.085 0.000 0.960 333 S CA 0.288 58.554 58.200 0.110 0.000 0.925 333 S CB -0.622 62.617 63.200 0.065 0.000 0.775 333 S HN 0.640 nan 8.310 nan 0.000 0.525 334 S N -1.007 114.768 115.700 0.125 0.000 2.565 334 S HA 0.405 4.875 4.470 0.000 0.000 0.269 334 S C 0.163 174.807 174.600 0.072 0.000 1.153 334 S CA -0.752 57.472 58.200 0.041 0.000 0.835 334 S CB 1.325 64.534 63.200 0.016 0.000 1.122 334 S HN -0.063 nan 8.310 nan 0.000 0.462 335 Q N 1.198 120.976 119.800 -0.036 0.000 2.170 335 Q HA -0.079 4.261 4.340 0.000 0.000 0.203 335 Q C 1.929 177.996 176.000 0.112 0.000 0.976 335 Q CA 2.509 58.311 55.803 -0.001 0.000 0.858 335 Q CB -0.821 27.851 28.738 -0.111 0.000 0.907 335 Q HN 1.015 nan 8.270 nan 0.000 0.433 336 T N -2.002 112.544 114.554 -0.012 0.000 3.072 336 T HA -0.002 4.348 4.350 0.000 0.000 0.266 336 T C 0.353 175.049 174.700 -0.006 0.000 1.127 336 T CA 0.554 62.612 62.100 -0.070 0.000 1.107 336 T CB -0.083 68.616 68.868 -0.281 0.000 0.910 336 T HN 0.360 nan 8.240 nan 0.000 0.513 337 K N 1.132 121.494 120.400 -0.063 0.000 3.161 337 K HA -0.142 4.178 4.320 0.000 0.000 0.270 337 K C -0.315 176.210 176.600 -0.126 0.000 1.115 337 K CA 0.806 56.911 56.287 -0.304 0.000 0.789 337 K CB -1.770 30.187 32.500 -0.905 0.000 1.256 337 K HN 0.517 nan 8.250 nan 0.000 0.492 338 D N 0.681 121.091 120.400 0.017 0.000 2.347 338 D HA -0.042 4.598 4.640 0.000 0.000 0.213 338 D C 0.455 176.812 176.300 0.096 0.000 0.985 338 D CA 0.732 54.756 54.000 0.041 0.000 0.879 338 D CB 0.321 41.139 40.800 0.029 0.000 0.919 338 D HN 0.183 nan 8.370 nan 0.000 0.526 339 K N 1.291 121.797 120.400 0.177 0.000 2.553 339 K HA 0.199 4.519 4.320 0.000 0.000 0.250 339 K C -1.602 175.144 176.600 0.242 0.000 0.953 339 K CA -0.749 55.641 56.287 0.173 0.000 0.800 339 K CB 2.422 34.981 32.500 0.098 0.000 1.243 339 K HN -0.044 nan 8.250 nan 0.000 0.435 340 L N 5.254 126.544 121.223 0.112 0.000 2.331 340 L HA 0.253 4.593 4.340 0.000 0.000 0.278 340 L C 0.553 177.316 176.870 -0.178 0.000 1.106 340 L CA 0.227 54.988 54.840 -0.132 0.000 0.824 340 L CB 1.206 42.993 42.059 -0.452 0.000 1.142 340 L HN 0.452 nan 8.230 nan 0.000 0.443 341 V N 0.191 119.983 119.914 -0.203 0.000 3.528 341 V HA 0.346 4.466 4.120 0.000 0.000 0.294 341 V C 0.706 176.716 176.094 -0.139 0.000 1.404 341 V CA 0.049 62.272 62.300 -0.128 0.000 1.065 341 V CB -0.212 31.572 31.823 -0.065 0.000 0.904 341 V HN 0.740 nan 8.190 nan 0.000 0.435 342 S N 2.928 118.507 115.700 -0.201 0.000 2.457 342 S HA 0.146 4.616 4.470 0.000 0.000 0.294 342 S C 1.615 176.152 174.600 -0.105 0.000 1.201 342 S CA 0.606 58.714 58.200 -0.153 0.000 1.112 342 S CB 0.890 63.978 63.200 -0.187 0.000 1.018 342 S HN 0.886 nan 8.310 nan 0.000 0.511 343 S N 2.932 118.592 115.700 -0.067 0.000 2.383 343 S HA -0.226 4.244 4.470 0.000 0.000 0.229 343 S C 1.824 176.408 174.600 -0.027 0.000 1.030 343 S CA 1.188 59.364 58.200 -0.040 0.000 1.002 343 S CB -0.372 62.812 63.200 -0.026 0.000 0.829 343 S HN 0.845 nan 8.310 nan 0.000 0.467 344 E N 1.696 121.880 120.200 -0.028 0.000 2.331 344 E HA -0.101 4.249 4.350 0.000 0.000 0.199 344 E C 1.851 178.449 176.600 -0.002 0.000 1.008 344 E CA 1.160 57.553 56.400 -0.012 0.000 0.843 344 E CB -0.755 28.937 29.700 -0.012 0.000 0.761 344 E HN 0.552 nan 8.360 nan 0.000 0.507 345 V N 1.225 121.129 119.914 -0.017 0.000 2.719 345 V HA -0.141 3.979 4.120 0.000 0.000 0.252 345 V C 2.588 178.708 176.094 0.044 0.000 1.065 345 V CA 1.631 63.935 62.300 0.007 0.000 1.086 345 V CB -0.579 31.225 31.823 -0.031 0.000 0.700 345 V HN 0.232 nan 8.190 nan 0.000 0.467 346 K N 0.555 120.972 120.400 0.029 0.000 2.002 346 K HA -0.210 4.110 4.320 0.000 0.000 0.209 346 K C 2.523 179.160 176.600 0.061 0.000 1.048 346 K CA 1.834 58.154 56.287 0.056 0.000 0.930 346 K CB -0.372 32.150 32.500 0.036 0.000 0.714 346 K HN 0.381 nan 8.250 nan 0.000 0.438 347 S N 0.041 115.765 115.700 0.040 0.000 2.359 347 S HA -0.193 4.277 4.470 0.000 0.000 0.224 347 S C 1.988 176.617 174.600 0.049 0.000 1.035 347 S CA 1.465 59.687 58.200 0.037 0.000 1.018 347 S CB -0.472 62.742 63.200 0.023 0.000 0.876 347 S HN 0.477 nan 8.310 nan 0.000 0.448 348 A N 1.011 123.864 122.820 0.056 0.000 1.841 348 A HA -0.060 4.260 4.320 0.000 0.000 0.216 348 A C 2.427 180.077 177.584 0.110 0.000 1.199 348 A CA 2.151 54.231 52.037 0.072 0.000 0.621 348 A CB -1.376 17.666 19.000 0.071 0.000 0.835 348 A HN 0.493 nan 8.150 nan 0.000 0.445 349 V N 0.110 120.109 119.914 0.142 0.000 2.343 349 V HA -0.289 3.831 4.120 0.000 0.000 0.247 349 V C 2.580 178.783 176.094 0.182 0.000 1.051 349 V CA 2.492 64.917 62.300 0.208 0.000 1.036 349 V CB -0.817 31.151 31.823 0.241 0.000 0.654 349 V HN 0.812 nan 8.190 nan 0.000 0.451 350 E N 0.431 120.705 120.200 0.123 0.000 2.051 350 E HA -0.307 4.044 4.350 0.000 0.000 0.192 350 E C 2.331 178.956 176.600 0.042 0.000 0.991 350 E CA 1.757 58.203 56.400 0.076 0.000 0.799 350 E CB -0.177 29.556 29.700 0.055 0.000 0.748 350 E HN 0.840 nan 8.360 nan 0.000 0.449 351 Q N -0.201 119.620 119.800 0.035 0.000 2.020 351 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 351 Q C 2.215 178.198 176.000 -0.029 0.000 0.982 351 Q CA 1.142 56.948 55.803 0.005 0.000 0.838 351 Q CB -0.352 28.391 28.738 0.008 0.000 0.899 351 Q HN 0.198 nan 8.270 nan 0.000 0.423 352 Q N 0.353 120.140 119.800 -0.021 0.000 2.061 352 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 352 Q C 2.212 178.032 176.000 -0.300 0.000 0.984 352 Q CA 1.514 57.224 55.803 -0.156 0.000 0.846 352 Q CB -0.388 28.342 28.738 -0.014 0.000 0.902 352 Q HN 0.496 nan 8.270 nan 0.000 0.421 353 M N 0.411 119.976 119.600 -0.057 0.000 2.086 353 M HA -0.151 4.329 4.480 0.000 0.000 0.261 353 M C 1.741 178.016 176.300 -0.042 0.000 1.067 353 M CA 1.285 56.611 55.300 0.043 0.000 1.116 353 M CB -1.146 31.543 32.600 0.148 0.000 1.348 353 M HN 0.303 nan 8.290 nan 0.000 0.407 354 N N -0.241 118.431 118.700 -0.047 0.000 2.205 354 N HA -0.193 4.547 4.740 0.000 0.000 0.186 354 N C 1.750 177.220 175.510 -0.066 0.000 1.015 354 N CA 1.127 54.145 53.050 -0.053 0.000 0.862 354 N CB 0.054 38.522 38.487 -0.033 0.000 0.986 354 N HN 0.423 nan 8.380 nan 0.000 0.429 355 E N 0.888 121.035 120.200 -0.090 0.000 2.024 355 E HA -0.067 4.283 4.350 0.000 0.000 0.190 355 E C 1.896 178.444 176.600 -0.087 0.000 0.974 355 E CA 0.538 56.887 56.400 -0.085 0.000 0.810 355 E CB 0.054 29.695 29.700 -0.097 0.000 0.775 355 E HN 0.259 nan 8.360 nan 0.000 0.453 356 L N 1.197 122.336 121.223 -0.141 0.000 2.141 356 L HA -0.138 4.202 4.340 0.000 0.000 0.209 356 L C 2.716 179.593 176.870 0.012 0.000 1.094 356 L CA 0.536 55.357 54.840 -0.032 0.000 0.763 356 L CB -0.306 41.636 42.059 -0.197 0.000 0.908 356 L HN 0.272 nan 8.230 nan 0.000 0.437 357 L N -0.304 120.812 121.223 -0.178 0.000 2.056 357 L HA -0.176 4.164 4.340 0.000 0.000 0.207 357 L C 2.826 179.543 176.870 -0.254 0.000 1.078 357 L CA 1.209 55.695 54.840 -0.590 0.000 0.749 357 L CB -0.282 41.523 42.059 -0.422 0.000 0.901 357 L HN 0.257 nan 8.230 nan 0.000 0.433 358 A N -0.040 122.704 122.820 -0.128 0.000 1.851 358 A HA -0.291 4.029 4.320 0.000 0.000 0.216 358 A C 2.011 179.577 177.584 -0.030 0.000 1.195 358 A CA 2.055 54.058 52.037 -0.057 0.000 0.622 358 A CB -0.695 18.290 19.000 -0.025 0.000 0.831 358 A HN 0.534 nan 8.150 nan 0.000 0.444 359 E N -1.712 118.483 120.200 -0.008 0.000 2.070 359 E HA -0.265 4.085 4.350 0.000 0.000 0.197 359 E C 1.884 178.504 176.600 0.034 0.000 1.004 359 E CA 1.656 58.072 56.400 0.026 0.000 0.805 359 E CB -0.397 29.336 29.700 0.054 0.000 0.744 359 E HN 0.794 nan 8.360 nan 0.000 0.451 360 Y N 1.379 121.623 120.300 -0.094 0.000 2.114 360 Y HA -0.289 4.261 4.550 0.000 0.000 0.282 360 Y C 1.998 177.820 175.900 -0.130 0.000 1.165 360 Y CA 1.289 59.334 58.100 -0.092 0.000 1.148 360 Y CB -0.104 38.191 38.460 -0.275 0.000 0.972 360 Y HN -0.012 nan 8.280 nan 0.000 0.504 361 L N -0.447 120.620 121.223 -0.262 0.000 2.079 361 L HA -0.239 4.101 4.340 0.000 0.000 0.210 361 L C 2.281 178.983 176.870 -0.279 0.000 1.081 361 L CA 1.389 55.937 54.840 -0.487 0.000 0.752 361 L CB -1.721 39.900 42.059 -0.730 0.000 0.896 361 L HN 0.360 nan 8.230 nan 0.000 0.433 362 L N -0.386 120.781 121.223 -0.094 0.000 2.023 362 L HA -0.120 4.220 4.340 0.000 0.000 0.205 362 L C 2.434 179.277 176.870 -0.045 0.000 1.073 362 L CA 1.409 56.254 54.840 0.007 0.000 0.745 362 L CB -0.858 41.223 42.059 0.036 0.000 0.900 362 L HN 0.301 nan 8.230 nan 0.000 0.435 363 E N -0.405 119.751 120.200 -0.073 0.000 2.418 363 E HA -0.034 4.316 4.350 0.000 0.000 0.197 363 E C -0.042 176.485 176.600 -0.122 0.000 1.026 363 E CA 0.364 56.729 56.400 -0.058 0.000 0.862 363 E CB -0.019 29.681 29.700 0.001 0.000 0.799 363 E HN 0.490 nan 8.360 nan 0.000 0.518 364 N N 0.577 119.116 118.700 -0.268 0.000 2.752 364 N HA 0.113 4.853 4.740 0.000 0.000 0.260 364 N C -2.425 172.926 175.510 -0.265 0.000 1.562 364 N CA -0.926 51.934 53.050 -0.316 0.000 0.788 364 N CB 1.534 39.642 38.487 -0.632 0.000 1.192 364 N HN -0.068 nan 8.380 nan 0.000 0.503 365 P HA -0.138 nan 4.420 nan 0.000 0.213 365 P C 1.490 178.774 177.300 -0.027 0.000 1.170 365 P CA 1.709 64.788 63.100 -0.034 0.000 0.902 365 P CB 0.292 31.999 31.700 0.012 0.000 0.789 366 T N -0.403 114.141 114.554 -0.018 0.000 2.624 366 T HA -0.227 4.123 4.350 0.000 0.000 0.268 366 T C 1.289 175.986 174.700 -0.006 0.000 1.041 366 T CA 2.257 64.359 62.100 0.004 0.000 1.159 366 T CB -1.482 67.397 68.868 0.019 0.000 0.863 366 T HN 0.238 nan 8.240 nan 0.000 0.434 367 D N 1.399 121.794 120.400 -0.009 0.000 2.104 367 D HA -0.019 4.621 4.640 0.000 0.000 0.194 367 D C 2.400 178.614 176.300 -0.143 0.000 0.994 367 D CA 1.254 55.276 54.000 0.036 0.000 0.830 367 D CB -0.394 40.514 40.800 0.180 0.000 0.959 367 D HN 0.416 nan 8.370 nan 0.000 0.452 368 A N 1.384 124.065 122.820 -0.231 0.000 1.865 368 A HA -0.293 4.027 4.320 0.000 0.000 0.217 368 A C 2.036 179.471 177.584 -0.248 0.000 1.191 368 A CA 2.524 54.337 52.037 -0.373 0.000 0.623 368 A CB -0.765 17.916 19.000 -0.531 0.000 0.826 368 A HN 0.378 nan 8.150 nan 0.000 0.444 369 K N -0.219 120.151 120.400 -0.049 0.000 2.063 369 K HA -0.105 4.215 4.320 0.000 0.000 0.208 369 K C 1.800 178.364 176.600 -0.061 0.000 1.048 369 K CA 1.888 58.206 56.287 0.052 0.000 0.928 369 K CB -0.632 31.951 32.500 0.139 0.000 0.713 369 K HN 0.456 nan 8.250 nan 0.000 0.442 370 I N 1.490 122.003 120.570 -0.096 0.000 2.099 370 I HA -0.282 3.888 4.170 0.000 0.000 0.239 370 I C 2.428 178.391 176.117 -0.256 0.000 1.066 370 I CA 1.227 62.454 61.300 -0.123 0.000 1.324 370 I CB -0.380 37.574 38.000 -0.077 0.000 1.037 370 I HN 0.005 nan 8.210 nan 0.000 0.401 371 V N 0.592 120.250 119.914 -0.426 0.000 2.287 371 V HA -0.268 3.852 4.120 0.000 0.000 0.248 371 V C 2.459 178.194 176.094 -0.599 0.000 1.053 371 V CA 1.788 63.655 62.300 -0.723 0.000 1.027 371 V CB -0.515 30.647 31.823 -1.101 0.000 0.646 371 V HN 0.262 nan 8.190 nan 0.000 0.447 372 V N 0.861 120.485 119.914 -0.483 0.000 2.392 372 V HA -0.220 3.900 4.120 0.000 0.000 0.249 372 V C 2.596 178.522 176.094 -0.281 0.000 1.059 372 V CA 2.129 64.173 62.300 -0.427 0.000 1.051 372 V CB -1.446 30.018 31.823 -0.597 0.000 0.658 372 V HN 0.636 nan 8.190 nan 0.000 0.455 373 G N -0.482 108.200 108.800 -0.197 0.000 2.418 373 G HA2 -0.324 3.636 3.960 0.000 0.000 0.217 373 G HA3 -0.324 3.636 3.960 0.000 0.000 0.217 373 G C 1.637 176.468 174.900 -0.115 0.000 1.158 373 G CA 1.136 46.181 45.100 -0.092 0.000 0.771 373 G HN 0.499 nan 8.290 nan 0.000 0.545 374 K N 0.058 120.342 120.400 -0.193 0.000 2.026 374 K HA 0.005 4.325 4.320 0.000 0.000 0.208 374 K C 2.521 179.033 176.600 -0.146 0.000 1.048 374 K CA 1.074 57.254 56.287 -0.180 0.000 0.929 374 K CB -0.278 32.055 32.500 -0.279 0.000 0.713 374 K HN 0.367 nan 8.250 nan 0.000 0.439 375 I N 1.190 121.628 120.570 -0.220 0.000 2.151 375 I HA -0.333 3.837 4.170 0.000 0.000 0.243 375 I C 2.238 178.312 176.117 -0.070 0.000 1.080 375 I CA 0.898 62.110 61.300 -0.147 0.000 1.339 375 I CB -0.380 37.501 38.000 -0.199 0.000 1.039 375 I HN 0.227 nan 8.210 nan 0.000 0.409 376 I N 1.041 121.567 120.570 -0.075 0.000 2.091 376 I HA -0.331 3.839 4.170 0.000 0.000 0.239 376 I C 2.290 178.409 176.117 0.004 0.000 1.061 376 I CA 1.934 63.221 61.300 -0.022 0.000 1.317 376 I CB -1.333 36.668 38.000 0.002 0.000 1.031 376 I HN 0.313 nan 8.210 nan 0.000 0.401 377 D N 0.867 121.271 120.400 0.007 0.000 2.149 377 D HA -0.151 4.489 4.640 0.000 0.000 0.198 377 D C 2.200 178.538 176.300 0.063 0.000 0.990 377 D CA 1.579 55.602 54.000 0.038 0.000 0.839 377 D CB -0.166 40.664 40.800 0.049 0.000 0.948 377 D HN 0.372 nan 8.370 nan 0.000 0.460 378 A N 1.075 123.935 122.820 0.067 0.000 1.898 378 A HA 0.041 4.361 4.320 0.000 0.000 0.216 378 A C 2.339 179.959 177.584 0.059 0.000 1.181 378 A CA 2.029 54.126 52.037 0.099 0.000 0.620 378 A CB -0.638 18.428 19.000 0.110 0.000 0.819 378 A HN 0.241 nan 8.150 nan 0.000 0.442 379 A N -0.432 122.409 122.820 0.034 0.000 1.930 379 A HA -0.104 4.216 4.320 0.000 0.000 0.217 379 A C 2.248 179.845 177.584 0.021 0.000 1.175 379 A CA 1.437 53.489 52.037 0.024 0.000 0.627 379 A CB -0.417 18.590 19.000 0.012 0.000 0.815 379 A HN 0.520 nan 8.150 nan 0.000 0.443 380 R N -0.603 119.910 120.500 0.022 0.000 2.070 380 R HA -0.085 4.255 4.340 0.000 0.000 0.233 380 R C 2.485 178.795 176.300 0.017 0.000 1.137 380 R CA 1.293 57.404 56.100 0.019 0.000 0.945 380 R CB -0.461 29.852 30.300 0.021 0.000 0.845 380 R HN 0.491 nan 8.270 nan 0.000 0.430 381 A N 1.271 124.106 122.820 0.024 0.000 2.024 381 A HA -0.216 4.104 4.320 0.000 0.000 0.220 381 A C 2.083 179.668 177.584 0.003 0.000 1.164 381 A CA 1.535 53.579 52.037 0.012 0.000 0.643 381 A CB -0.563 18.448 19.000 0.019 0.000 0.806 381 A HN 0.328 nan 8.150 nan 0.000 0.451 382 R N -0.468 120.040 120.500 0.013 0.000 2.096 382 R HA -0.148 4.192 4.340 0.000 0.000 0.235 382 R C 1.458 177.760 176.300 0.004 0.000 1.127 382 R CA 1.734 57.840 56.100 0.009 0.000 0.968 382 R CB -0.181 30.130 30.300 0.018 0.000 0.861 382 R HN 0.412 nan 8.270 nan 0.000 0.440 383 E N 0.262 120.465 120.200 0.005 0.000 2.170 383 E HA -0.004 4.346 4.350 0.000 0.000 0.191 383 E C 1.828 178.428 176.600 -0.000 0.000 0.981 383 E CA 0.942 57.344 56.400 0.003 0.000 0.830 383 E CB 0.009 29.712 29.700 0.005 0.000 0.775 383 E HN 0.474 nan 8.360 nan 0.000 0.470 384 A N 1.738 124.557 122.820 -0.001 0.000 1.855 384 A HA -0.042 4.279 4.320 0.000 0.000 0.215 384 A C 2.431 180.009 177.584 -0.010 0.000 1.191 384 A CA 1.988 54.022 52.037 -0.004 0.000 0.613 384 A CB -0.702 18.295 19.000 -0.004 0.000 0.829 384 A HN 0.246 nan 8.150 nan 0.000 0.442 385 A N -0.355 122.456 122.820 -0.015 0.000 1.940 385 A HA -0.194 4.126 4.320 0.000 0.000 0.219 385 A C 2.269 179.845 177.584 -0.014 0.000 1.176 385 A CA 1.796 53.820 52.037 -0.020 0.000 0.631 385 A CB -0.553 18.428 19.000 -0.030 0.000 0.814 385 A HN 0.466 nan 8.150 nan 0.000 0.446 386 R N -0.110 120.385 120.500 -0.009 0.000 2.096 386 R HA -0.170 4.170 4.340 0.000 0.000 0.235 386 R C 2.167 178.464 176.300 -0.005 0.000 1.127 386 R CA 1.951 58.048 56.100 -0.005 0.000 0.968 386 R CB -0.487 29.812 30.300 -0.002 0.000 0.861 386 R HN 0.422 nan 8.270 nan 0.000 0.440 387 R N 0.558 121.055 120.500 -0.005 0.000 2.075 387 R HA -0.010 4.330 4.340 0.000 0.000 0.230 387 R C 2.269 178.565 176.300 -0.006 0.000 1.140 387 R CA 2.304 58.401 56.100 -0.004 0.000 0.928 387 R CB -1.011 29.287 30.300 -0.004 0.000 0.834 387 R HN 0.294 nan 8.270 nan 0.000 0.429 388 A N 0.231 123.047 122.820 -0.008 0.000 1.978 388 A HA -0.194 4.126 4.320 0.000 0.000 0.220 388 A C 2.166 179.745 177.584 -0.009 0.000 1.170 388 A CA 1.806 53.837 52.037 -0.009 0.000 0.636 388 A CB -0.557 18.437 19.000 -0.011 0.000 0.810 388 A HN 0.307 nan 8.150 nan 0.000 0.448 389 R N 0.333 120.827 120.500 -0.009 0.000 2.103 389 R HA -0.103 4.237 4.340 0.000 0.000 0.234 389 R C 0.893 177.189 176.300 -0.006 0.000 1.132 389 R CA 1.838 57.933 56.100 -0.009 0.000 0.925 389 R CB -0.303 29.992 30.300 -0.009 0.000 0.842 389 R HN 0.364 nan 8.270 nan 0.000 0.430 390 E N -0.258 119.939 120.200 -0.005 0.000 2.303 390 E HA 0.011 4.361 4.350 0.000 0.000 0.211 390 E C -0.050 176.547 176.600 -0.004 0.000 1.223 390 E CA 0.161 56.559 56.400 -0.004 0.000 1.344 390 E CB 0.197 29.895 29.700 -0.003 0.000 1.299 390 E HN 0.362 nan 8.360 nan 0.000 0.441 391 M N -0.048 119.550 119.600 -0.004 0.000 2.875 391 M HA 0.068 4.548 4.480 0.000 0.000 0.403 391 M C -0.396 175.902 176.300 -0.004 0.000 1.304 391 M CA 0.084 55.382 55.300 -0.004 0.000 0.854 391 M CB 0.457 33.054 32.600 -0.004 0.000 1.415 391 M HN -0.007 nan 8.290 nan 0.000 0.505 392 T N 0.000 114.552 114.554 -0.004 0.000 3.816 392 T HA 0.000 4.350 4.350 0.000 0.000 0.228 392 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 392 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 392 T HN 0.000 nan 8.240 nan 0.000 0.658