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 2eft_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYTKIIGTGS YLPEQVRTNA DLEKMVDTSD EWIVTRTGIR ERHIAAPNET DATA SEQUENCE VSTMGFEAAT RAIEMAGIEK DQIGLIVVAT TSATHAFPSA ACQIQSMLGI DATA SEQUENCE KGCPAFDVAA ACAGFTYALS VADQYVKSGA VKYALVVGSD VLARTCDPTD DATA SEQUENCE RGTIIIFGDG AGAAVLAASE EPGIISTHLH ADGSYGELLT LPNADRVNPE DATA SEQUENCE NSIHLTMAGN EVFKVAVTEL AHIVDETLAA NNLDRSQLDW LVPHQANLRI DATA SEQUENCE ISATAKKLGM SMDNVVVTLD RHGNTSAASV PCALDEAVRD GRIKPGQLVL DATA SEQUENCE LEAFGGGFTW GSALVRF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.975 176.300 -0.541 0.000 1.140 1 M CA 0.000 55.113 55.300 -0.312 0.000 0.988 1 M CB 0.000 32.478 32.600 -0.204 0.000 1.302 2 Y N -0.063 120.213 120.300 -0.039 0.000 2.662 2 Y HA 0.764 5.314 4.550 -0.000 0.000 0.335 2 Y C 0.638 176.512 175.900 -0.044 0.000 1.066 2 Y CA -0.704 57.371 58.100 -0.042 0.000 1.116 2 Y CB 1.877 40.313 38.460 -0.039 0.000 1.308 2 Y HN 0.478 nan 8.280 nan 0.000 0.502 3 T N 1.073 115.708 114.554 0.135 0.000 2.779 3 T HA 0.669 5.019 4.350 -0.000 0.000 0.280 3 T C -0.357 174.356 174.700 0.021 0.000 0.987 3 T CA -0.882 61.249 62.100 0.052 0.000 0.966 3 T CB 0.815 69.698 68.868 0.025 0.000 0.933 3 T HN 0.663 nan 8.240 nan 0.000 0.442 4 K N 2.656 123.060 120.400 0.007 0.000 2.221 4 K HA 0.705 5.025 4.320 -0.000 0.000 0.258 4 K C -0.310 176.280 176.600 -0.018 0.000 0.944 4 K CA -0.815 55.448 56.287 -0.041 0.000 0.823 4 K CB 0.615 33.102 32.500 -0.021 0.000 1.113 4 K HN 0.789 nan 8.250 nan 0.000 0.431 5 I N 3.468 123.991 120.570 -0.078 0.000 2.379 5 I HA 0.192 4.361 4.170 -0.000 0.000 0.290 5 I C 1.207 177.388 176.117 0.106 0.000 1.063 5 I CA -0.084 61.237 61.300 0.036 0.000 1.351 5 I CB 0.651 38.700 38.000 0.081 0.000 1.410 5 I HN 0.818 nan 8.210 nan 0.000 0.505 6 I N 2.413 123.057 120.570 0.124 0.000 4.057 6 I HA 0.531 4.701 4.170 -0.000 0.000 0.334 6 I C 0.686 176.870 176.117 0.112 0.000 1.308 6 I CA -0.134 61.239 61.300 0.122 0.000 1.125 6 I CB 0.508 38.579 38.000 0.118 0.000 1.034 6 I HN 0.500 nan 8.210 nan 0.000 0.401 7 G N 1.115 109.987 108.800 0.119 0.000 2.759 7 G HA2 0.560 4.520 3.960 -0.000 0.000 0.297 7 G HA3 0.560 4.520 3.960 -0.000 0.000 0.297 7 G C -0.974 173.986 174.900 0.099 0.000 1.434 7 G CA -0.125 45.026 45.100 0.085 0.000 0.980 7 G HN 0.177 nan 8.290 nan 0.000 0.531 8 T N -1.340 113.253 114.554 0.066 0.000 2.906 8 T HA 0.899 5.249 4.350 -0.000 0.000 0.295 8 T C 0.032 174.737 174.700 0.008 0.000 1.061 8 T CA -0.407 61.724 62.100 0.051 0.000 1.000 8 T CB 2.380 71.268 68.868 0.034 0.000 1.103 8 T HN 1.661 nan 8.240 nan 0.000 0.486 9 G N 0.351 109.150 108.800 -0.001 0.000 2.718 9 G HA2 0.677 4.637 3.960 -0.000 0.000 0.295 9 G HA3 0.677 4.637 3.960 -0.000 0.000 0.295 9 G C -1.085 173.802 174.900 -0.021 0.000 1.421 9 G CA -0.617 44.472 45.100 -0.018 0.000 0.902 9 G HN 1.401 nan 8.290 nan 0.000 0.501 10 S N -0.751 114.940 115.700 -0.014 0.000 2.556 10 S HA 0.742 5.212 4.470 -0.000 0.000 0.271 10 S C -1.808 172.822 174.600 0.049 0.000 1.135 10 S CA -0.874 57.323 58.200 -0.005 0.000 0.858 10 S CB 2.152 65.328 63.200 -0.040 0.000 1.114 10 S HN 1.319 nan 8.310 nan 0.000 0.468 11 Y N 1.185 121.429 120.300 -0.093 0.000 2.329 11 Y HA 0.624 5.174 4.550 -0.000 0.000 0.328 11 Y C -0.843 174.965 175.900 -0.153 0.000 0.992 11 Y CA -0.748 57.291 58.100 -0.102 0.000 1.151 11 Y CB 1.181 39.603 38.460 -0.062 0.000 1.150 11 Y HN 1.080 nan 8.280 nan 0.000 0.450 12 L N 6.702 127.423 121.223 -0.838 0.000 2.298 12 L HA 0.791 5.131 4.340 -0.000 0.000 0.284 12 L C -2.610 173.656 176.870 -1.007 0.000 1.013 12 L CA -2.340 51.959 54.840 -0.902 0.000 0.824 12 L CB 0.458 41.842 42.059 -1.124 0.000 1.221 12 L HN 0.551 nan 8.230 nan 0.000 0.418 13 P HA 0.324 nan 4.420 nan 0.000 0.265 13 P C 1.232 178.502 177.300 -0.050 0.000 1.187 13 P CA 0.992 63.944 63.100 -0.247 0.000 0.766 13 P CB 0.592 32.300 31.700 0.014 0.000 0.820 14 E N 2.481 122.674 120.200 -0.011 0.000 2.110 14 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 14 E C 1.053 177.686 176.600 0.054 0.000 0.988 14 E CA 1.081 57.503 56.400 0.037 0.000 0.804 14 E CB -0.779 28.942 29.700 0.035 0.000 0.745 14 E HN 0.661 nan 8.360 nan 0.000 0.458 15 Q N 0.327 120.151 119.800 0.039 0.000 2.297 15 Q HA 0.347 4.687 4.340 -0.000 0.000 0.267 15 Q C -1.124 174.829 176.000 -0.079 0.000 1.006 15 Q CA -0.206 55.593 55.803 -0.006 0.000 0.896 15 Q CB 0.989 29.732 28.738 0.009 0.000 1.186 15 Q HN 0.305 nan 8.270 nan 0.000 0.392 16 V N 5.340 125.163 119.914 -0.152 0.000 2.409 16 V HA 0.388 4.508 4.120 -0.000 0.000 0.291 16 V C -0.252 175.749 176.094 -0.156 0.000 1.020 16 V CA -0.741 61.385 62.300 -0.290 0.000 0.848 16 V CB 1.557 33.158 31.823 -0.370 0.000 0.990 16 V HN 0.721 nan 8.190 nan 0.000 0.430 17 R N 3.225 123.648 120.500 -0.129 0.000 2.207 17 R HA 0.526 4.866 4.340 -0.000 0.000 0.334 17 R C 0.390 176.657 176.300 -0.056 0.000 1.013 17 R CA -0.146 55.916 56.100 -0.064 0.000 0.858 17 R CB 0.965 31.250 30.300 -0.026 0.000 1.094 17 R HN 0.943 nan 8.270 nan 0.000 0.457 18 T N 0.778 115.307 114.554 -0.042 0.000 2.862 18 T HA 0.197 4.547 4.350 -0.000 0.000 0.276 18 T C 0.954 175.651 174.700 -0.005 0.000 0.974 18 T CA -0.882 61.202 62.100 -0.027 0.000 0.966 18 T CB 1.009 69.861 68.868 -0.027 0.000 1.072 18 T HN 0.463 nan 8.240 nan 0.000 0.538 19 N N 0.580 119.284 118.700 0.007 0.000 2.188 19 N HA -0.031 4.709 4.740 -0.000 0.000 0.184 19 N C 2.150 177.669 175.510 0.015 0.000 1.018 19 N CA 1.401 54.464 53.050 0.023 0.000 0.858 19 N CB -1.017 37.492 38.487 0.036 0.000 0.989 19 N HN 0.818 nan 8.380 nan 0.000 0.426 20 A N 1.059 123.883 122.820 0.007 0.000 2.019 20 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 20 A C 1.692 179.275 177.584 -0.002 0.000 1.164 20 A CA 1.456 53.494 52.037 0.003 0.000 0.644 20 A CB -0.238 18.762 19.000 -0.001 0.000 0.805 20 A HN 0.128 nan 8.150 nan 0.000 0.449 21 D N 0.085 120.483 120.400 -0.005 0.000 2.103 21 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 21 D C 1.896 178.193 176.300 -0.005 0.000 0.978 21 D CA 0.981 54.976 54.000 -0.007 0.000 0.829 21 D CB -0.341 40.452 40.800 -0.011 0.000 0.981 21 D HN 0.452 nan 8.370 nan 0.000 0.464 22 L N 0.964 122.187 121.223 -0.000 0.000 2.201 22 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 22 L C 2.775 179.639 176.870 -0.011 0.000 1.105 22 L CA 1.482 56.321 54.840 -0.001 0.000 0.775 22 L CB -0.704 41.362 42.059 0.012 0.000 0.913 22 L HN 0.054 nan 8.230 nan 0.000 0.440 23 E N 0.957 121.153 120.200 -0.006 0.000 2.204 23 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 23 E C 2.343 178.932 176.600 -0.018 0.000 0.989 23 E CA 1.685 58.077 56.400 -0.012 0.000 0.824 23 E CB -0.673 29.025 29.700 -0.002 0.000 0.756 23 E HN 0.605 nan 8.360 nan 0.000 0.477 24 K N -0.444 119.947 120.400 -0.014 0.000 2.314 24 K HA 0.398 4.717 4.320 -0.000 0.000 0.198 24 K C 2.157 178.746 176.600 -0.019 0.000 1.045 24 K CA 0.950 57.228 56.287 -0.015 0.000 0.988 24 K CB -0.194 32.300 32.500 -0.011 0.000 0.783 24 K HN 0.499 nan 8.250 nan 0.000 0.484 25 M N 0.235 119.823 119.600 -0.020 0.000 2.155 25 M HA 0.072 4.551 4.480 -0.000 0.000 0.258 25 M C 1.104 177.383 176.300 -0.034 0.000 1.092 25 M CA 1.169 56.455 55.300 -0.023 0.000 1.153 25 M CB 0.249 32.837 32.600 -0.019 0.000 1.316 25 M HN 0.238 nan 8.290 nan 0.000 0.431 26 V N -2.870 117.019 119.914 -0.041 0.000 3.019 26 V HA 0.585 4.705 4.120 -0.000 0.000 0.317 26 V C -0.535 175.516 176.094 -0.071 0.000 1.094 26 V CA -0.863 61.401 62.300 -0.060 0.000 1.000 26 V CB 0.856 32.636 31.823 -0.072 0.000 1.060 26 V HN 0.350 nan 8.190 nan 0.000 0.443 27 D N 0.531 120.877 120.400 -0.089 0.000 2.498 27 D HA 0.518 5.157 4.640 -0.000 0.000 0.229 27 D C 0.189 176.398 176.300 -0.151 0.000 1.188 27 D CA 0.769 54.710 54.000 -0.099 0.000 1.028 27 D CB 0.278 41.023 40.800 -0.092 0.000 1.087 27 D HN 1.046 nan 8.370 nan 0.000 0.510 28 T N -0.961 113.517 114.554 -0.126 0.000 2.669 28 T HA 0.750 5.100 4.350 -0.000 0.000 0.283 28 T C -0.841 173.826 174.700 -0.054 0.000 1.019 28 T CA 0.314 62.319 62.100 -0.158 0.000 1.039 28 T CB 1.700 70.480 68.868 -0.146 0.000 1.374 28 T HN 0.804 nan 8.240 nan 0.000 0.523 29 S N 0.000 115.713 115.700 0.021 0.000 2.556 29 S HA 0.381 4.851 4.470 -0.000 0.000 0.271 29 S C 0.310 174.988 174.600 0.129 0.000 1.135 29 S CA -0.464 57.782 58.200 0.077 0.000 0.858 29 S CB 1.542 64.797 63.200 0.092 0.000 1.114 29 S HN 0.786 nan 8.310 nan 0.000 0.468 30 D N 1.387 121.839 120.400 0.086 0.000 2.133 30 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 30 D C 2.126 178.482 176.300 0.095 0.000 0.997 30 D CA 2.565 56.613 54.000 0.080 0.000 0.840 30 D CB -0.196 40.631 40.800 0.046 0.000 0.947 30 D HN 0.816 nan 8.370 nan 0.000 0.452 31 E N -0.205 120.052 120.200 0.094 0.000 2.085 31 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 31 E C 1.870 178.531 176.600 0.101 0.000 0.994 31 E CA 1.549 57.996 56.400 0.078 0.000 0.801 31 E CB -1.785 27.958 29.700 0.071 0.000 0.743 31 E HN 0.679 nan 8.360 nan 0.000 0.453 32 W N 0.269 121.565 121.300 -0.007 0.000 2.378 32 W HA -0.051 4.609 4.660 -0.000 0.000 0.313 32 W C 2.259 178.775 176.519 -0.006 0.000 1.197 32 W CA 2.074 59.414 57.345 -0.008 0.000 1.304 32 W CB -0.178 29.279 29.460 -0.006 0.000 1.148 32 W HN 0.262 nan 8.180 nan 0.000 0.494 33 I N -0.325 120.473 120.570 0.381 0.000 2.163 33 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 33 I C 2.107 178.254 176.117 0.051 0.000 1.085 33 I CA 1.398 62.854 61.300 0.260 0.000 1.347 33 I CB -1.207 36.924 38.000 0.218 0.000 1.044 33 I HN -0.176 nan 8.210 nan 0.000 0.408 34 V N 0.952 120.882 119.914 0.028 0.000 2.343 34 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 34 V C 2.696 178.748 176.094 -0.070 0.000 1.051 34 V CA 2.529 64.820 62.300 -0.015 0.000 1.036 34 V CB -1.202 30.619 31.823 -0.004 0.000 0.654 34 V HN 0.665 nan 8.190 nan 0.000 0.451 35 T N -1.257 113.224 114.554 -0.122 0.000 2.937 35 T HA -0.062 4.288 4.350 -0.000 0.000 0.260 35 T C 2.113 176.655 174.700 -0.263 0.000 1.051 35 T CA 1.409 63.403 62.100 -0.177 0.000 1.141 35 T CB -0.324 68.429 68.868 -0.192 0.000 0.879 35 T HN 0.472 nan 8.240 nan 0.000 0.459 36 R N 1.366 121.613 120.500 -0.422 0.000 2.127 36 R HA 0.195 4.535 4.340 -0.000 0.000 0.217 36 R C 2.588 178.735 176.300 -0.256 0.000 1.074 36 R CA 1.850 57.625 56.100 -0.542 0.000 0.991 36 R CB -1.455 28.079 30.300 -1.276 0.000 0.895 36 R HN 0.789 nan 8.270 nan 0.000 0.450 37 T N -6.183 108.289 114.554 -0.137 0.000 2.964 37 T HA 0.359 4.709 4.350 -0.000 0.000 0.250 37 T C 1.798 176.483 174.700 -0.024 0.000 0.982 37 T CA 1.157 63.240 62.100 -0.028 0.000 0.959 37 T CB 0.667 69.558 68.868 0.037 0.000 1.141 37 T HN 1.452 nan 8.240 nan 0.000 0.494 38 G N 1.803 110.582 108.800 -0.035 0.000 2.179 38 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.260 38 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.260 38 G C -0.014 174.877 174.900 -0.015 0.000 0.977 38 G CA 0.220 45.303 45.100 -0.028 0.000 0.641 38 G HN 0.698 nan 8.290 nan 0.000 0.533 39 I N -0.288 120.282 120.570 -0.000 0.000 2.440 39 I HA 0.491 4.661 4.170 -0.000 0.000 0.294 39 I C 1.486 177.614 176.117 0.019 0.000 0.995 39 I CA -0.595 60.710 61.300 0.008 0.000 1.306 39 I CB 1.401 39.410 38.000 0.015 0.000 1.407 39 I HN 0.035 nan 8.210 nan 0.000 0.501 40 R N 2.708 123.216 120.500 0.013 0.000 2.412 40 R HA 0.310 4.649 4.340 -0.000 0.000 0.212 40 R C -0.218 176.083 176.300 0.001 0.000 0.878 40 R CA 0.055 56.161 56.100 0.011 0.000 1.022 40 R CB 0.831 31.134 30.300 0.005 0.000 1.265 40 R HN 0.619 nan 8.270 nan 0.000 0.620 41 E N 0.298 120.496 120.200 -0.002 0.000 2.390 41 E HA 0.414 4.764 4.350 -0.000 0.000 0.277 41 E C -1.386 175.199 176.600 -0.025 0.000 0.939 41 E CA -0.813 55.565 56.400 -0.036 0.000 0.769 41 E CB 2.415 32.075 29.700 -0.068 0.000 1.251 41 E HN -0.098 nan 8.360 nan 0.000 0.450 42 R N 0.717 121.176 120.500 -0.069 0.000 2.698 42 R HA 0.433 4.773 4.340 -0.000 0.000 0.275 42 R C -0.940 175.280 176.300 -0.133 0.000 1.001 42 R CA -0.823 55.259 56.100 -0.029 0.000 0.896 42 R CB 1.192 31.513 30.300 0.035 0.000 1.218 42 R HN 0.435 nan 8.270 nan 0.000 0.462 43 H N 2.388 121.420 119.070 -0.063 0.000 2.502 43 H HA 0.360 4.916 4.556 -0.000 0.000 0.327 43 H C -0.188 175.121 175.328 -0.031 0.000 1.099 43 H CA -0.209 55.791 56.048 -0.081 0.000 1.323 43 H CB 1.417 31.077 29.762 -0.169 0.000 1.450 43 H HN 0.180 nan 8.280 nan 0.000 0.502 44 I N 2.107 122.719 120.570 0.070 0.000 2.382 44 I HA 0.179 4.349 4.170 -0.000 0.000 0.286 44 I C 0.651 176.812 176.117 0.072 0.000 1.002 44 I CA -0.832 60.506 61.300 0.063 0.000 1.135 44 I CB 0.914 38.935 38.000 0.036 0.000 1.288 44 I HN 0.561 nan 8.210 nan 0.000 0.448 45 A N 5.177 128.047 122.820 0.085 0.000 2.546 45 A HA 0.499 4.819 4.320 -0.000 0.000 0.243 45 A C 0.787 178.420 177.584 0.082 0.000 1.063 45 A CA -0.059 52.038 52.037 0.100 0.000 0.757 45 A CB 0.080 19.142 19.000 0.105 0.000 0.991 45 A HN 0.910 nan 8.150 nan 0.000 0.503 46 A N 4.546 127.421 122.820 0.091 0.000 2.425 46 A HA 0.497 4.817 4.320 -0.000 0.000 0.242 46 A C -0.930 176.688 177.584 0.057 0.000 1.077 46 A CA -0.910 51.169 52.037 0.069 0.000 0.781 46 A CB -0.370 18.676 19.000 0.076 0.000 1.020 46 A HN 0.643 nan 8.150 nan 0.000 0.494 47 P HA -0.216 nan 4.420 nan 0.000 0.218 47 P C 0.816 178.134 177.300 0.030 0.000 1.152 47 P CA 1.962 65.081 63.100 0.032 0.000 0.857 47 P CB -0.034 31.681 31.700 0.025 0.000 0.787 48 N N -1.553 117.167 118.700 0.034 0.000 2.270 48 N HA -0.000 4.740 4.740 -0.000 0.000 0.198 48 N C 0.042 175.572 175.510 0.033 0.000 1.117 48 N CA 0.231 53.298 53.050 0.028 0.000 0.845 48 N CB 0.099 38.599 38.487 0.022 0.000 0.980 48 N HN 0.232 nan 8.380 nan 0.000 0.486 49 E N 0.940 121.170 120.200 0.050 0.000 2.204 49 E HA 0.313 4.663 4.350 -0.000 0.000 0.276 49 E C -0.199 176.435 176.600 0.058 0.000 0.974 49 E CA -0.529 55.908 56.400 0.061 0.000 0.815 49 E CB 1.693 31.459 29.700 0.110 0.000 1.119 49 E HN 0.315 nan 8.360 nan 0.000 0.393 50 T N -2.446 112.140 114.554 0.053 0.000 2.838 50 T HA 0.210 4.560 4.350 -0.000 0.000 0.292 50 T C 1.002 175.742 174.700 0.066 0.000 1.113 50 T CA -0.781 61.351 62.100 0.054 0.000 1.008 50 T CB 0.960 69.856 68.868 0.046 0.000 1.259 50 T HN 0.110 nan 8.240 nan 0.000 0.520 51 V N 1.274 121.229 119.914 0.069 0.000 2.380 51 V HA -0.176 3.944 4.120 -0.000 0.000 0.251 51 V C 2.829 178.968 176.094 0.075 0.000 1.063 51 V CA 2.632 64.978 62.300 0.078 0.000 1.055 51 V CB -1.079 30.789 31.823 0.075 0.000 0.657 51 V HN 0.990 nan 8.190 nan 0.000 0.455 52 S N -0.224 115.515 115.700 0.066 0.000 2.377 52 S HA -0.150 4.319 4.470 -0.000 0.000 0.223 52 S C 2.202 176.841 174.600 0.066 0.000 1.030 52 S CA 1.632 59.869 58.200 0.062 0.000 0.970 52 S CB -0.329 62.898 63.200 0.043 0.000 0.830 52 S HN 0.874 nan 8.310 nan 0.000 0.473 53 T N 0.874 115.449 114.554 0.035 0.000 2.821 53 T HA 0.010 4.360 4.350 -0.000 0.000 0.267 53 T C 1.792 176.492 174.700 0.000 0.000 1.046 53 T CA 1.016 63.128 62.100 0.020 0.000 1.139 53 T CB -0.430 68.425 68.868 -0.022 0.000 0.871 53 T HN 0.238 nan 8.240 nan 0.000 0.454 54 M N 0.985 120.575 119.600 -0.017 0.000 2.156 54 M HA 0.145 4.625 4.480 -0.000 0.000 0.264 54 M C 2.894 179.200 176.300 0.011 0.000 1.067 54 M CA 1.608 56.874 55.300 -0.056 0.000 1.131 54 M CB -0.868 31.822 32.600 0.151 0.000 1.368 54 M HN 0.512 nan 8.290 nan 0.000 0.416 55 G N 0.377 109.219 108.800 0.069 0.000 2.440 55 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 55 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 55 G C 1.348 176.293 174.900 0.075 0.000 1.154 55 G CA 0.776 45.923 45.100 0.079 0.000 0.767 55 G HN 0.427 nan 8.290 nan 0.000 0.552 56 F N 1.813 121.733 119.950 -0.051 0.000 2.095 56 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 56 F C 2.625 178.376 175.800 -0.081 0.000 1.104 56 F CA 2.022 59.986 58.000 -0.061 0.000 1.232 56 F CB -0.050 38.908 39.000 -0.071 0.000 0.987 56 F HN 0.100 nan 8.300 nan 0.000 0.475 57 E N 0.868 120.907 120.200 -0.268 0.000 2.031 57 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 57 E C 2.489 178.956 176.600 -0.222 0.000 0.994 57 E CA 1.339 57.516 56.400 -0.371 0.000 0.800 57 E CB -1.118 28.288 29.700 -0.490 0.000 0.752 57 E HN 0.505 nan 8.360 nan 0.000 0.447 58 A N 1.576 124.345 122.820 -0.086 0.000 1.908 58 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 58 A C 2.432 179.975 177.584 -0.068 0.000 1.181 58 A CA 2.319 54.341 52.037 -0.025 0.000 0.627 58 A CB -0.624 18.394 19.000 0.029 0.000 0.818 58 A HN 0.278 nan 8.150 nan 0.000 0.445 59 A N -1.161 121.600 122.820 -0.098 0.000 1.930 59 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 59 A C 2.289 179.779 177.584 -0.157 0.000 1.175 59 A CA 2.213 54.195 52.037 -0.091 0.000 0.627 59 A CB -1.207 17.760 19.000 -0.054 0.000 0.815 59 A HN 0.434 nan 8.150 nan 0.000 0.443 60 T N -0.185 114.186 114.554 -0.305 0.000 2.746 60 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 60 T C 2.060 176.655 174.700 -0.175 0.000 1.039 60 T CA 1.754 63.667 62.100 -0.312 0.000 1.142 60 T CB -0.221 68.333 68.868 -0.523 0.000 0.866 60 T HN 0.541 nan 8.240 nan 0.000 0.444 61 R N 0.902 121.316 120.500 -0.143 0.000 2.115 61 R HA 0.149 4.489 4.340 -0.000 0.000 0.230 61 R C 2.749 179.016 176.300 -0.055 0.000 1.111 61 R CA 1.092 57.143 56.100 -0.082 0.000 0.976 61 R CB -0.361 29.904 30.300 -0.058 0.000 0.870 61 R HN 0.344 nan 8.270 nan 0.000 0.445 62 A N 0.950 123.742 122.820 -0.048 0.000 1.930 62 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 62 A C 2.099 179.670 177.584 -0.023 0.000 1.175 62 A CA 1.059 53.087 52.037 -0.015 0.000 0.627 62 A CB -0.358 18.648 19.000 0.011 0.000 0.815 62 A HN 0.166 nan 8.150 nan 0.000 0.443 63 I N -0.175 120.365 120.570 -0.049 0.000 2.315 63 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 63 I C 3.053 179.132 176.117 -0.062 0.000 1.117 63 I CA 1.367 62.629 61.300 -0.063 0.000 1.404 63 I CB -0.532 37.422 38.000 -0.076 0.000 1.071 63 I HN 0.527 nan 8.210 nan 0.000 0.419 64 E N 0.978 121.142 120.200 -0.060 0.000 2.058 64 E HA -0.313 4.037 4.350 -0.000 0.000 0.194 64 E C 2.146 178.725 176.600 -0.035 0.000 0.997 64 E CA 1.883 58.254 56.400 -0.049 0.000 0.801 64 E CB -0.811 28.859 29.700 -0.051 0.000 0.746 64 E HN 0.542 nan 8.360 nan 0.000 0.450 65 M N -0.109 119.475 119.600 -0.026 0.000 2.117 65 M HA -0.022 4.458 4.480 -0.000 0.000 0.262 65 M C 2.664 178.962 176.300 -0.003 0.000 1.065 65 M CA 1.851 57.145 55.300 -0.009 0.000 1.114 65 M CB -0.167 32.434 32.600 0.001 0.000 1.361 65 M HN 0.422 nan 8.290 nan 0.000 0.408 66 A N -0.195 122.619 122.820 -0.010 0.000 1.978 66 A HA 0.015 4.335 4.320 -0.000 0.000 0.220 66 A C 1.863 179.423 177.584 -0.040 0.000 1.170 66 A CA 1.637 53.665 52.037 -0.014 0.000 0.636 66 A CB -1.320 17.658 19.000 -0.037 0.000 0.810 66 A HN 0.867 nan 8.150 nan 0.000 0.448 67 G N -0.999 107.770 108.800 -0.052 0.000 2.162 67 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 67 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 67 G C 0.300 175.145 174.900 -0.092 0.000 0.976 67 G CA 0.469 45.536 45.100 -0.054 0.000 0.655 67 G HN 1.416 nan 8.290 nan 0.000 0.533 68 I N -2.386 118.088 120.570 -0.160 0.000 2.713 68 I HA 0.741 4.911 4.170 -0.000 0.000 0.300 68 I C 0.243 176.257 176.117 -0.172 0.000 1.009 68 I CA -1.250 59.899 61.300 -0.252 0.000 1.305 68 I CB 0.854 38.521 38.000 -0.555 0.000 1.430 68 I HN -0.130 nan 8.210 nan 0.000 0.546 69 E N 3.780 123.892 120.200 -0.147 0.000 2.360 69 E HA 0.029 4.378 4.350 -0.000 0.000 0.269 69 E C 0.567 177.111 176.600 -0.094 0.000 1.022 69 E CA -0.188 56.158 56.400 -0.089 0.000 0.887 69 E CB 1.221 30.889 29.700 -0.052 0.000 0.990 69 E HN 0.703 nan 8.360 nan 0.000 0.426 70 K N 1.686 122.052 120.400 -0.057 0.000 2.280 70 K HA -0.165 4.155 4.320 -0.000 0.000 0.202 70 K C 0.640 177.230 176.600 -0.016 0.000 1.047 70 K CA 1.502 57.766 56.287 -0.038 0.000 0.942 70 K CB 0.034 32.527 32.500 -0.012 0.000 0.739 70 K HN 0.264 nan 8.250 nan 0.000 0.457 71 D N 1.253 121.648 120.400 -0.010 0.000 2.363 71 D HA -0.140 4.500 4.640 -0.000 0.000 0.220 71 D C 1.447 177.761 176.300 0.023 0.000 0.994 71 D CA 0.729 54.735 54.000 0.009 0.000 0.890 71 D CB -0.097 40.709 40.800 0.011 0.000 0.906 71 D HN 0.404 nan 8.370 nan 0.000 0.530 72 Q N -0.160 119.646 119.800 0.010 0.000 2.435 72 Q HA 0.157 4.497 4.340 -0.000 0.000 0.207 72 Q C 0.505 176.595 176.000 0.149 0.000 0.956 72 Q CA 0.034 55.882 55.803 0.074 0.000 0.917 72 Q CB 0.386 29.121 28.738 -0.005 0.000 0.997 72 Q HN 0.395 nan 8.270 nan 0.000 0.497 73 I N 0.567 121.180 120.570 0.072 0.000 2.598 73 I HA -0.032 4.138 4.170 -0.000 0.000 0.284 73 I C 1.167 177.333 176.117 0.082 0.000 1.140 73 I CA 0.196 61.553 61.300 0.094 0.000 1.420 73 I CB 1.013 39.037 38.000 0.039 0.000 1.387 73 I HN 0.103 nan 8.210 nan 0.000 0.553 74 G N 6.739 115.591 108.800 0.086 0.000 3.192 74 G HA2 0.367 4.327 3.960 -0.000 0.000 0.239 74 G HA3 0.367 4.327 3.960 -0.000 0.000 0.239 74 G C -0.292 174.600 174.900 -0.012 0.000 1.084 74 G CA 0.145 45.267 45.100 0.038 0.000 0.784 74 G HN 0.394 nan 8.290 nan 0.000 0.540 75 L N 0.422 121.633 121.223 -0.020 0.000 2.611 75 L HA 0.599 4.939 4.340 -0.000 0.000 0.260 75 L C -1.891 174.933 176.870 -0.076 0.000 0.924 75 L CA -0.794 53.999 54.840 -0.078 0.000 0.901 75 L CB 1.879 43.850 42.059 -0.146 0.000 1.369 75 L HN -0.016 nan 8.230 nan 0.000 0.415 76 I N 5.479 125.983 120.570 -0.110 0.000 2.410 76 I HA 0.592 4.762 4.170 -0.000 0.000 0.286 76 I C -0.977 174.957 176.117 -0.304 0.000 1.009 76 I CA -0.902 60.318 61.300 -0.133 0.000 1.111 76 I CB 1.966 39.928 38.000 -0.064 0.000 1.262 76 I HN 0.269 nan 8.210 nan 0.000 0.443 77 V N 7.030 126.748 119.914 -0.326 0.000 2.407 77 V HA 0.366 4.486 4.120 -0.000 0.000 0.291 77 V C -0.114 175.835 176.094 -0.240 0.000 1.018 77 V CA -0.708 61.284 62.300 -0.514 0.000 0.842 77 V CB 1.996 33.482 31.823 -0.561 0.000 0.996 77 V HN 0.398 nan 8.190 nan 0.000 0.426 78 V N 4.208 124.010 119.914 -0.186 0.000 2.370 78 V HA 0.664 4.784 4.120 -0.000 0.000 0.279 78 V C 0.632 176.726 176.094 0.001 0.000 1.029 78 V CA -0.448 61.830 62.300 -0.037 0.000 0.870 78 V CB 1.661 33.486 31.823 0.004 0.000 0.984 78 V HN 0.961 nan 8.190 nan 0.000 0.451 79 A N 3.993 126.852 122.820 0.065 0.000 2.279 79 A HA 0.715 5.034 4.320 -0.000 0.000 0.306 79 A C 0.126 177.773 177.584 0.105 0.000 1.300 79 A CA -0.130 51.962 52.037 0.092 0.000 0.925 79 A CB 0.637 19.725 19.000 0.147 0.000 1.152 79 A HN 0.791 nan 8.150 nan 0.000 0.544 80 T N 0.498 115.100 114.554 0.080 0.000 2.889 80 T HA 0.557 4.907 4.350 -0.000 0.000 0.315 80 T C 0.230 174.967 174.700 0.062 0.000 1.291 80 T CA 0.315 62.463 62.100 0.080 0.000 1.028 80 T CB 1.368 70.283 68.868 0.078 0.000 1.235 80 T HN 0.979 nan 8.240 nan 0.000 0.491 81 T N -0.474 114.116 114.554 0.060 0.000 3.288 81 T HA 0.330 4.680 4.350 -0.000 0.000 0.293 81 T C 0.589 175.310 174.700 0.035 0.000 1.008 81 T CA 0.238 62.364 62.100 0.042 0.000 0.929 81 T CB -0.286 68.603 68.868 0.035 0.000 1.152 81 T HN 0.676 nan 8.240 nan 0.000 0.517 82 S N -0.203 115.522 115.700 0.041 0.000 3.041 82 S HA 0.676 5.146 4.470 -0.000 0.000 0.250 82 S C 0.523 175.141 174.600 0.030 0.000 0.898 82 S CA -0.334 57.884 58.200 0.030 0.000 1.100 82 S CB -0.181 63.042 63.200 0.037 0.000 1.149 82 S HN 0.697 nan 8.310 nan 0.000 0.540 83 A N 1.893 124.735 122.820 0.036 0.000 2.425 83 A HA 0.528 4.848 4.320 -0.000 0.000 0.242 83 A C 1.665 179.253 177.584 0.007 0.000 1.077 83 A CA 0.336 52.399 52.037 0.044 0.000 0.781 83 A CB -0.007 19.034 19.000 0.068 0.000 1.020 83 A HN 0.784 nan 8.150 nan 0.000 0.494 84 T N -0.824 113.738 114.554 0.014 0.000 2.951 84 T HA 0.023 4.373 4.350 -0.000 0.000 0.268 84 T C 0.496 174.986 174.700 -0.349 0.000 1.073 84 T CA 1.658 63.685 62.100 -0.121 0.000 1.134 84 T CB -0.420 68.417 68.868 -0.052 0.000 0.884 84 T HN 0.726 nan 8.240 nan 0.000 0.479 85 H N -1.229 117.821 119.070 -0.035 0.000 2.717 85 H HA 0.753 5.309 4.556 -0.000 0.000 0.366 85 H C 0.887 176.183 175.328 -0.053 0.000 1.132 85 H CA -0.266 55.737 56.048 -0.074 0.000 1.180 85 H CB 1.826 31.543 29.762 -0.075 0.000 1.678 85 H HN 0.072 nan 8.280 nan 0.000 0.537 86 A N 2.651 125.467 122.820 -0.008 0.000 1.872 86 A HA 0.077 4.397 4.320 -0.000 0.000 0.214 86 A C 0.072 177.760 177.584 0.174 0.000 1.187 86 A CA 1.179 53.236 52.037 0.034 0.000 0.614 86 A CB -0.303 18.678 19.000 -0.032 0.000 0.826 86 A HN 0.517 nan 8.150 nan 0.000 0.442 87 F N -2.040 117.969 119.950 0.098 0.000 2.591 87 F HA 0.694 5.221 4.527 -0.000 0.000 0.309 87 F C -3.002 172.827 175.800 0.047 0.000 1.098 87 F CA -3.516 54.525 58.000 0.067 0.000 0.937 87 F CB 0.534 39.558 39.000 0.040 0.000 1.250 87 F HN -0.173 nan 8.300 nan 0.000 0.447 88 P HA 0.148 nan 4.420 nan 0.000 0.271 88 P C -0.232 177.146 177.300 0.130 0.000 1.216 88 P CA -0.215 62.967 63.100 0.136 0.000 0.776 88 P CB 1.295 33.004 31.700 0.015 0.000 0.881 89 S N 1.394 117.183 115.700 0.149 0.000 2.569 89 S HA 0.152 4.622 4.470 -0.000 0.000 0.274 89 S C 1.556 176.211 174.600 0.090 0.000 1.353 89 S CA -0.011 58.267 58.200 0.129 0.000 1.023 89 S CB 0.260 63.541 63.200 0.135 0.000 0.876 89 S HN 0.583 nan 8.310 nan 0.000 0.540 90 A N 2.273 125.145 122.820 0.086 0.000 1.940 90 A HA 0.114 4.434 4.320 -0.000 0.000 0.219 90 A C 2.450 180.064 177.584 0.051 0.000 1.176 90 A CA 1.867 53.946 52.037 0.069 0.000 0.631 90 A CB -1.713 17.330 19.000 0.071 0.000 0.814 90 A HN 1.401 nan 8.150 nan 0.000 0.446 91 A N -0.842 122.004 122.820 0.042 0.000 1.883 91 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 91 A C 2.342 179.943 177.584 0.028 0.000 1.186 91 A CA 1.827 53.874 52.037 0.017 0.000 0.624 91 A CB -1.381 17.608 19.000 -0.020 0.000 0.822 91 A HN 0.608 nan 8.150 nan 0.000 0.444 92 C N -1.063 118.262 119.300 0.042 0.000 2.429 92 C HA -0.132 4.328 4.460 -0.000 0.000 0.277 92 C C 2.946 177.945 174.990 0.014 0.000 1.262 92 C CA 1.233 60.271 59.018 0.033 0.000 1.733 92 C CB -1.452 26.314 27.740 0.043 0.000 2.010 92 C HN 0.685 nan 8.230 nan 0.000 0.483 93 Q N 0.209 120.015 119.800 0.011 0.000 2.084 93 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 93 Q C 2.068 178.061 176.000 -0.013 0.000 0.978 93 Q CA 1.497 57.292 55.803 -0.014 0.000 0.844 93 Q CB -0.203 28.529 28.738 -0.010 0.000 0.898 93 Q HN 0.688 nan 8.270 nan 0.000 0.426 94 I N 0.521 121.106 120.570 0.025 0.000 2.252 94 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 94 I C 2.672 178.830 176.117 0.069 0.000 1.102 94 I CA 1.057 62.398 61.300 0.068 0.000 1.385 94 I CB -0.318 37.743 38.000 0.103 0.000 1.064 94 I HN 0.302 nan 8.210 nan 0.000 0.414 95 Q N 0.410 120.235 119.800 0.041 0.000 2.077 95 Q HA -0.280 4.060 4.340 -0.000 0.000 0.206 95 Q C 2.371 178.383 176.000 0.020 0.000 0.989 95 Q CA 2.432 58.255 55.803 0.034 0.000 0.853 95 Q CB -0.104 28.647 28.738 0.022 0.000 0.907 95 Q HN 0.415 nan 8.270 nan 0.000 0.418 96 S N -0.407 115.289 115.700 -0.006 0.000 2.356 96 S HA -0.141 4.329 4.470 -0.000 0.000 0.223 96 S C 1.974 176.536 174.600 -0.064 0.000 1.032 96 S CA 1.419 59.600 58.200 -0.032 0.000 1.005 96 S CB -0.160 63.013 63.200 -0.046 0.000 0.867 96 S HN 0.414 nan 8.310 nan 0.000 0.449 97 M N 0.583 120.116 119.600 -0.113 0.000 2.149 97 M HA -0.084 4.396 4.480 -0.000 0.000 0.261 97 M C 1.867 178.094 176.300 -0.121 0.000 1.064 97 M CA 1.363 56.490 55.300 -0.289 0.000 1.102 97 M CB -0.455 31.826 32.600 -0.531 0.000 1.369 97 M HN 0.316 nan 8.290 nan 0.000 0.408 98 L N -0.500 120.786 121.223 0.106 0.000 2.478 98 L HA 0.037 4.377 4.340 -0.000 0.000 0.223 98 L C 1.275 178.205 176.870 0.101 0.000 1.140 98 L CA 0.347 55.314 54.840 0.212 0.000 0.842 98 L CB -0.628 41.533 42.059 0.170 0.000 0.953 98 L HN 0.630 nan 8.230 nan 0.000 0.452 99 G N 1.431 110.255 108.800 0.040 0.000 2.176 99 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.252 99 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.252 99 G C 0.154 175.066 174.900 0.021 0.000 1.024 99 G CA 0.604 45.716 45.100 0.020 0.000 0.755 99 G HN 0.486 nan 8.290 nan 0.000 0.507 100 I N -3.025 117.559 120.570 0.023 0.000 2.846 100 I HA 0.985 5.155 4.170 -0.000 0.000 0.307 100 I C -0.222 175.904 176.117 0.014 0.000 1.053 100 I CA -1.471 59.841 61.300 0.019 0.000 1.050 100 I CB 2.422 40.436 38.000 0.023 0.000 1.239 100 I HN 0.227 nan 8.210 nan 0.000 0.439 101 K N 1.934 122.342 120.400 0.012 0.000 2.551 101 K HA 0.771 5.091 4.320 -0.000 0.000 0.269 101 K C -0.050 176.557 176.600 0.011 0.000 0.949 101 K CA -0.387 55.906 56.287 0.010 0.000 0.849 101 K CB 2.049 34.552 32.500 0.006 0.000 1.411 101 K HN 1.052 nan 8.250 nan 0.000 0.432 102 G N 0.489 109.295 108.800 0.010 0.000 2.659 102 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.202 102 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.202 102 G C 0.309 175.215 174.900 0.010 0.000 1.186 102 G CA -0.245 44.861 45.100 0.010 0.000 0.783 102 G HN 1.325 nan 8.290 nan 0.000 0.521 103 C N 3.098 122.405 119.300 0.011 0.000 2.676 103 C HA 0.635 5.094 4.460 -0.000 0.000 0.416 103 C C -1.046 173.950 174.990 0.010 0.000 1.299 103 C CA -1.552 57.470 59.018 0.007 0.000 2.048 103 C CB 0.655 28.399 27.740 0.007 0.000 2.713 103 C HN 0.598 nan 8.230 nan 0.000 0.624 104 P HA 0.338 nan 4.420 nan 0.000 0.266 104 P C -0.433 176.909 177.300 0.069 0.000 1.195 104 P CA 0.823 63.951 63.100 0.047 0.000 0.768 104 P CB 0.514 32.231 31.700 0.027 0.000 0.838 105 A N 3.436 126.334 122.820 0.130 0.000 2.429 105 A HA 0.740 5.060 4.320 -0.000 0.000 0.289 105 A C -1.026 176.680 177.584 0.205 0.000 1.043 105 A CA -0.529 51.554 52.037 0.077 0.000 0.722 105 A CB 0.735 19.756 19.000 0.035 0.000 1.243 105 A HN 0.495 nan 8.150 nan 0.000 0.415 106 F N -0.293 119.658 119.950 0.001 0.000 2.668 106 F HA 0.784 5.311 4.527 -0.000 0.000 0.309 106 F C -1.243 174.578 175.800 0.035 0.000 1.117 106 F CA -1.207 56.805 58.000 0.020 0.000 0.951 106 F CB 0.921 39.928 39.000 0.013 0.000 1.323 106 F HN 0.304 nan 8.300 nan 0.000 0.451 107 D N 1.427 121.944 120.400 0.195 0.000 2.225 107 D HA 0.568 5.208 4.640 -0.000 0.000 0.249 107 D C -0.849 175.572 176.300 0.201 0.000 1.052 107 D CA -0.236 53.830 54.000 0.110 0.000 0.909 107 D CB 2.334 43.201 40.800 0.111 0.000 1.186 107 D HN 0.484 nan 8.370 nan 0.000 0.431 108 V N 1.067 121.050 119.914 0.116 0.000 2.495 108 V HA 0.651 4.770 4.120 -0.000 0.000 0.298 108 V C -0.359 175.775 176.094 0.067 0.000 1.031 108 V CA -0.786 61.597 62.300 0.138 0.000 0.871 108 V CB 1.704 33.610 31.823 0.140 0.000 0.988 108 V HN 0.692 nan 8.190 nan 0.000 0.432 109 A N 4.170 127.012 122.820 0.037 0.000 2.277 109 A HA 0.813 5.133 4.320 -0.000 0.000 0.318 109 A C 0.293 177.809 177.584 -0.113 0.000 1.339 109 A CA 0.141 52.171 52.037 -0.012 0.000 0.875 109 A CB 0.915 19.922 19.000 0.011 0.000 1.158 109 A HN 1.405 nan 8.150 nan 0.000 0.514 110 A N 2.269 124.984 122.820 -0.174 0.000 2.709 110 A HA 0.692 5.012 4.320 -0.000 0.000 0.241 110 A C 0.873 178.333 177.584 -0.208 0.000 0.879 110 A CA 0.890 52.716 52.037 -0.352 0.000 1.120 110 A CB -1.075 17.379 19.000 -0.909 0.000 1.226 110 A HN 2.732 nan 8.150 nan 0.000 0.468 111 A N -1.104 121.665 122.820 -0.085 0.000 5.578 111 A HA -0.360 3.960 4.320 -0.000 0.000 0.312 111 A C 1.765 179.345 177.584 -0.005 0.000 1.861 111 A CA 1.348 53.373 52.037 -0.020 0.000 0.719 111 A CB -2.004 16.986 19.000 -0.016 0.000 1.323 111 A HN 1.412 nan 8.150 nan 0.000 0.387 112 C N -0.193 119.090 119.300 -0.029 0.000 2.419 112 C HA 0.218 4.678 4.460 -0.000 0.000 0.283 112 C C 2.989 177.907 174.990 -0.121 0.000 1.373 112 C CA 1.470 60.420 59.018 -0.114 0.000 1.781 112 C CB -1.897 25.603 27.740 -0.401 0.000 1.886 112 C HN 1.353 nan 8.230 nan 0.000 0.520 113 A N 0.593 123.372 122.820 -0.068 0.000 2.238 113 A HA 0.333 4.652 4.320 -0.000 0.000 0.208 113 A C 2.234 179.915 177.584 0.163 0.000 1.177 113 A CA 1.090 53.174 52.037 0.078 0.000 0.804 113 A CB -0.695 18.373 19.000 0.113 0.000 0.823 113 A HN 0.516 nan 8.150 nan 0.000 0.482 114 G N -0.100 108.747 108.800 0.078 0.000 2.513 114 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.219 114 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.219 114 G C 1.382 176.411 174.900 0.214 0.000 1.160 114 G CA 1.364 46.520 45.100 0.094 0.000 0.767 114 G HN 0.542 nan 8.290 nan 0.000 0.571 115 F N 2.582 122.608 119.950 0.126 0.000 2.134 115 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 115 F C 3.082 178.971 175.800 0.149 0.000 1.097 115 F CA 2.420 60.496 58.000 0.127 0.000 1.264 115 F CB -0.557 38.517 39.000 0.123 0.000 1.001 115 F HN 0.249 nan 8.300 nan 0.000 0.479 116 T N -2.154 112.540 114.554 0.234 0.000 2.788 116 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 116 T C 1.854 176.574 174.700 0.032 0.000 1.044 116 T CA 1.581 63.754 62.100 0.120 0.000 1.139 116 T CB -1.240 67.762 68.868 0.222 0.000 0.867 116 T HN 0.360 nan 8.240 nan 0.000 0.454 117 Y N 2.248 122.529 120.300 -0.032 0.000 2.097 117 Y HA 0.085 4.635 4.550 -0.000 0.000 0.282 117 Y C 3.161 179.017 175.900 -0.074 0.000 1.152 117 Y CA 1.087 59.162 58.100 -0.042 0.000 1.136 117 Y CB -1.087 37.367 38.460 -0.010 0.000 0.975 117 Y HN 0.331 nan 8.280 nan 0.000 0.498 118 A N -0.530 122.323 122.820 0.054 0.000 1.933 118 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 118 A C 2.213 179.687 177.584 -0.184 0.000 1.175 118 A CA 1.713 53.708 52.037 -0.070 0.000 0.628 118 A CB -1.132 17.799 19.000 -0.116 0.000 0.814 118 A HN 0.452 nan 8.150 nan 0.000 0.444 119 L N -0.337 120.673 121.223 -0.355 0.000 2.046 119 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 119 L C 2.661 179.439 176.870 -0.152 0.000 1.077 119 L CA 2.468 57.102 54.840 -0.344 0.000 0.747 119 L CB -0.608 41.168 42.059 -0.471 0.000 0.896 119 L HN 0.357 nan 8.230 nan 0.000 0.432 120 S N -1.554 114.069 115.700 -0.127 0.000 2.368 120 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 120 S C 1.963 176.530 174.600 -0.054 0.000 1.030 120 S CA 1.444 59.580 58.200 -0.107 0.000 0.999 120 S CB -0.361 62.735 63.200 -0.174 0.000 0.844 120 S HN 0.300 nan 8.310 nan 0.000 0.459 121 V N 2.157 122.072 119.914 0.001 0.000 2.261 121 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 121 V C 2.909 179.122 176.094 0.198 0.000 1.047 121 V CA 1.887 64.258 62.300 0.119 0.000 1.015 121 V CB -1.405 30.554 31.823 0.227 0.000 0.642 121 V HN 0.617 nan 8.190 nan 0.000 0.446 122 A N -0.041 122.850 122.820 0.119 0.000 1.933 122 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 122 A C 2.040 179.689 177.584 0.107 0.000 1.175 122 A CA 2.117 54.230 52.037 0.128 0.000 0.628 122 A CB -0.765 18.241 19.000 0.010 0.000 0.814 122 A HN 0.600 nan 8.150 nan 0.000 0.444 123 D N -0.671 119.747 120.400 0.030 0.000 2.158 123 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 123 D C 2.056 178.351 176.300 -0.007 0.000 0.995 123 D CA 1.618 55.619 54.000 0.002 0.000 0.846 123 D CB -0.074 40.707 40.800 -0.031 0.000 0.941 123 D HN 0.392 nan 8.370 nan 0.000 0.456 124 Q N -0.764 119.021 119.800 -0.023 0.000 2.084 124 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 124 Q C 2.290 178.210 176.000 -0.133 0.000 0.978 124 Q CA 1.139 56.873 55.803 -0.116 0.000 0.844 124 Q CB -0.767 27.853 28.738 -0.197 0.000 0.898 124 Q HN 0.548 nan 8.270 nan 0.000 0.426 125 Y N 0.280 120.567 120.300 -0.021 0.000 2.200 125 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 125 Y C 2.517 178.396 175.900 -0.033 0.000 1.137 125 Y CA 0.855 58.945 58.100 -0.015 0.000 1.163 125 Y CB -0.282 38.188 38.460 0.016 0.000 0.988 125 Y HN -0.137 nan 8.280 nan 0.000 0.518 126 V N 0.030 120.013 119.914 0.115 0.000 2.307 126 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 126 V C 2.090 178.170 176.094 -0.023 0.000 1.045 126 V CA 1.833 64.151 62.300 0.031 0.000 1.024 126 V CB -0.546 31.288 31.823 0.019 0.000 0.651 126 V HN 0.312 nan 8.190 nan 0.000 0.449 127 K N 1.047 121.419 120.400 -0.047 0.000 2.103 127 K HA -0.165 4.154 4.320 -0.000 0.000 0.207 127 K C 2.247 178.776 176.600 -0.118 0.000 1.048 127 K CA 1.804 58.026 56.287 -0.108 0.000 0.930 127 K CB -0.343 32.082 32.500 -0.126 0.000 0.716 127 K HN 0.638 nan 8.250 nan 0.000 0.444 128 S N -0.791 114.852 115.700 -0.095 0.000 2.561 128 S HA 0.054 4.524 4.470 -0.000 0.000 0.225 128 S C 1.447 176.009 174.600 -0.063 0.000 0.977 128 S CA 0.585 58.729 58.200 -0.094 0.000 0.926 128 S CB 0.184 63.316 63.200 -0.113 0.000 0.769 128 S HN 0.467 nan 8.310 nan 0.000 0.533 129 G N 0.493 109.264 108.800 -0.048 0.000 2.176 129 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.253 129 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.253 129 G C 0.949 175.843 174.900 -0.009 0.000 0.979 129 G CA 0.176 45.253 45.100 -0.038 0.000 0.641 129 G HN 1.166 nan 8.290 nan 0.000 0.530 130 A N -1.012 121.825 122.820 0.028 0.000 1.968 130 A HA 0.563 4.882 4.320 -0.000 0.000 0.217 130 A C 1.137 178.763 177.584 0.071 0.000 1.169 130 A CA 1.915 53.998 52.037 0.076 0.000 0.638 130 A CB 0.243 19.347 19.000 0.174 0.000 0.812 130 A HN 1.170 nan 8.150 nan 0.000 0.446 131 V N -0.473 119.479 119.914 0.065 0.000 2.638 131 V HA 0.263 4.383 4.120 -0.000 0.000 0.306 131 V C 0.838 176.907 176.094 -0.042 0.000 1.052 131 V CA -0.672 61.644 62.300 0.026 0.000 0.885 131 V CB 1.782 33.633 31.823 0.047 0.000 0.999 131 V HN 0.458 nan 8.190 nan 0.000 0.424 132 K N 2.742 123.078 120.400 -0.107 0.000 2.128 132 K HA 0.154 4.474 4.320 -0.000 0.000 0.202 132 K C -0.502 175.808 176.600 -0.483 0.000 1.050 132 K CA 0.940 57.036 56.287 -0.318 0.000 0.966 132 K CB 0.251 32.513 32.500 -0.396 0.000 0.759 132 K HN 0.665 nan 8.250 nan 0.000 0.454 133 Y N -0.258 120.051 120.300 0.015 0.000 2.391 133 Y HA 0.509 5.059 4.550 -0.000 0.000 0.341 133 Y C -0.537 175.364 175.900 0.003 0.000 0.965 133 Y CA -1.287 56.821 58.100 0.012 0.000 1.067 133 Y CB 2.208 40.675 38.460 0.011 0.000 1.199 133 Y HN -0.039 nan 8.280 nan 0.000 0.450 134 A N 3.247 126.162 122.820 0.158 0.000 2.365 134 A HA 0.763 5.082 4.320 -0.000 0.000 0.318 134 A C -1.968 175.654 177.584 0.063 0.000 1.091 134 A CA -0.697 51.383 52.037 0.071 0.000 0.763 134 A CB 1.383 20.405 19.000 0.036 0.000 1.248 134 A HN 0.676 nan 8.150 nan 0.000 0.442 135 L N 2.958 124.195 121.223 0.024 0.000 2.287 135 L HA 0.666 5.006 4.340 -0.000 0.000 0.287 135 L C -1.033 175.837 176.870 -0.001 0.000 1.022 135 L CA -0.192 54.663 54.840 0.024 0.000 0.814 135 L CB 1.550 43.618 42.059 0.016 0.000 1.217 135 L HN 0.401 nan 8.230 nan 0.000 0.420 136 V N 6.030 125.967 119.914 0.039 0.000 2.409 136 V HA 0.581 4.701 4.120 -0.000 0.000 0.291 136 V C -0.368 175.842 176.094 0.193 0.000 1.020 136 V CA -0.636 61.682 62.300 0.030 0.000 0.848 136 V CB 1.736 33.506 31.823 -0.088 0.000 0.990 136 V HN 0.522 nan 8.190 nan 0.000 0.430 137 V N 3.273 123.287 119.914 0.166 0.000 2.604 137 V HA 0.834 4.954 4.120 -0.000 0.000 0.305 137 V C 0.521 176.795 176.094 0.300 0.000 1.043 137 V CA -0.408 62.023 62.300 0.219 0.000 0.888 137 V CB 2.140 34.030 31.823 0.112 0.000 0.995 137 V HN 0.949 nan 8.190 nan 0.000 0.429 138 G N 1.536 110.523 108.800 0.312 0.000 2.574 138 G HA2 0.594 4.554 3.960 -0.000 0.000 0.306 138 G HA3 0.594 4.554 3.960 -0.000 0.000 0.306 138 G C -0.819 174.164 174.900 0.138 0.000 1.334 138 G CA -0.374 44.882 45.100 0.260 0.000 0.954 138 G HN 0.705 nan 8.290 nan 0.000 0.500 139 S N 1.698 117.477 115.700 0.132 0.000 2.572 139 S HA 0.673 5.143 4.470 -0.000 0.000 0.274 139 S C -2.019 172.649 174.600 0.113 0.000 1.150 139 S CA -0.760 57.507 58.200 0.113 0.000 0.944 139 S CB 1.970 65.232 63.200 0.104 0.000 1.071 139 S HN 0.516 nan 8.310 nan 0.000 0.479 140 D N 1.748 122.218 120.400 0.116 0.000 2.803 140 D HA 0.292 4.932 4.640 -0.000 0.000 0.218 140 D C -0.558 175.811 176.300 0.114 0.000 1.245 140 D CA -0.279 53.790 54.000 0.116 0.000 0.821 140 D CB 2.171 43.056 40.800 0.142 0.000 1.626 140 D HN 0.524 nan 8.370 nan 0.000 0.487 141 V N 0.779 120.749 119.914 0.095 0.000 2.622 141 V HA 0.315 4.435 4.120 -0.000 0.000 0.296 141 V C 1.303 177.442 176.094 0.075 0.000 1.174 141 V CA -0.386 61.966 62.300 0.088 0.000 1.391 141 V CB -0.233 31.632 31.823 0.069 0.000 1.553 141 V HN 0.490 nan 8.190 nan 0.000 0.581 142 L N 0.933 122.216 121.223 0.101 0.000 2.291 142 L HA 0.066 4.405 4.340 -0.000 0.000 0.214 142 L C 2.779 179.649 176.870 0.000 0.000 1.120 142 L CA 1.416 56.273 54.840 0.029 0.000 0.799 142 L CB -0.438 41.652 42.059 0.052 0.000 0.925 142 L HN 0.622 nan 8.230 nan 0.000 0.446 143 A N 0.425 123.311 122.820 0.110 0.000 1.933 143 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 143 A C 2.431 180.046 177.584 0.053 0.000 1.175 143 A CA 1.494 53.594 52.037 0.106 0.000 0.628 143 A CB -0.506 18.573 19.000 0.131 0.000 0.814 143 A HN 0.344 nan 8.150 nan 0.000 0.444 144 R N -0.091 120.440 120.500 0.051 0.000 2.148 144 R HA -0.116 4.224 4.340 -0.000 0.000 0.227 144 R C 2.063 178.391 176.300 0.046 0.000 1.103 144 R CA 1.928 58.055 56.100 0.045 0.000 0.983 144 R CB -0.392 29.934 30.300 0.043 0.000 0.874 144 R HN 0.637 nan 8.270 nan 0.000 0.451 145 T N -2.530 112.037 114.554 0.021 0.000 3.088 145 T HA 0.090 4.440 4.350 -0.000 0.000 0.259 145 T C 0.944 175.694 174.700 0.083 0.000 1.122 145 T CA -0.093 62.024 62.100 0.028 0.000 1.095 145 T CB -0.409 68.437 68.868 -0.038 0.000 0.930 145 T HN 0.112 nan 8.240 nan 0.000 0.508 146 C N 2.962 122.267 119.300 0.007 0.000 2.605 146 C HA 0.394 4.854 4.460 -0.000 0.000 0.404 146 C C 0.748 175.650 174.990 -0.146 0.000 1.284 146 C CA -0.760 58.228 59.018 -0.050 0.000 2.199 146 C CB 0.098 27.802 27.740 -0.059 0.000 2.647 146 C HN 0.572 nan 8.230 nan 0.000 0.604 147 D N 3.806 123.946 120.400 -0.433 0.000 2.358 147 D HA 0.107 4.747 4.640 -0.000 0.000 0.258 147 D C -1.038 175.091 176.300 -0.284 0.000 1.223 147 D CA -1.561 52.000 54.000 -0.732 0.000 0.886 147 D CB 0.816 41.228 40.800 -0.646 0.000 1.120 147 D HN 0.322 nan 8.370 nan 0.000 0.482 148 P HA -0.060 nan 4.420 nan 0.000 0.230 148 P C 0.964 178.216 177.300 -0.081 0.000 1.158 148 P CA 1.050 64.094 63.100 -0.092 0.000 0.769 148 P CB 0.021 31.687 31.700 -0.055 0.000 0.807 149 T N -1.700 112.790 114.554 -0.106 0.000 3.060 149 T HA 0.036 4.386 4.350 -0.000 0.000 0.249 149 T C 0.533 175.187 174.700 -0.077 0.000 1.079 149 T CA 0.032 62.085 62.100 -0.078 0.000 1.013 149 T CB -0.536 68.291 68.868 -0.069 0.000 0.975 149 T HN -0.022 nan 8.240 nan 0.000 0.518 150 D N 0.498 120.844 120.400 -0.091 0.000 2.339 150 D HA 0.504 5.144 4.640 -0.000 0.000 0.241 150 D C 1.581 177.851 176.300 -0.049 0.000 1.183 150 D CA 0.003 53.963 54.000 -0.067 0.000 0.859 150 D CB 1.036 41.795 40.800 -0.068 0.000 1.067 150 D HN 0.200 nan 8.370 nan 0.000 0.484 151 R N 2.998 123.460 120.500 -0.064 0.000 2.096 151 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 151 R C 2.106 178.378 176.300 -0.046 0.000 1.127 151 R CA 1.670 57.719 56.100 -0.085 0.000 0.968 151 R CB -1.584 28.617 30.300 -0.165 0.000 0.861 151 R HN 0.585 nan 8.270 nan 0.000 0.440 152 G N -0.017 108.774 108.800 -0.014 0.000 2.470 152 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 152 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 152 G C 1.700 176.682 174.900 0.137 0.000 1.121 152 G CA 1.901 47.035 45.100 0.058 0.000 0.766 152 G HN 0.677 nan 8.290 nan 0.000 0.553 153 T N -2.543 112.087 114.554 0.127 0.000 2.987 153 T HA 0.182 4.532 4.350 -0.000 0.000 0.248 153 T C 2.118 176.966 174.700 0.247 0.000 0.997 153 T CA 0.214 62.444 62.100 0.218 0.000 1.013 153 T CB -0.056 68.891 68.868 0.131 0.000 1.077 153 T HN -0.013 nan 8.240 nan 0.000 0.483 154 I N 3.046 123.693 120.570 0.128 0.000 2.394 154 I HA 0.139 4.309 4.170 -0.000 0.000 0.251 154 I C 2.006 178.202 176.117 0.132 0.000 1.136 154 I CA 0.446 61.811 61.300 0.109 0.000 1.425 154 I CB -0.331 37.688 38.000 0.032 0.000 1.079 154 I HN 0.533 nan 8.210 nan 0.000 0.425 155 I N -2.672 117.973 120.570 0.125 0.000 3.001 155 I HA -0.056 4.113 4.170 -0.000 0.000 0.268 155 I C 1.899 178.091 176.117 0.125 0.000 1.267 155 I CA 1.297 62.668 61.300 0.118 0.000 1.472 155 I CB -0.375 37.703 38.000 0.130 0.000 1.089 155 I HN 0.068 nan 8.210 nan 0.000 0.468 156 I N -0.445 120.221 120.570 0.160 0.000 2.729 156 I HA 0.137 4.307 4.170 -0.000 0.000 0.256 156 I C 0.464 176.563 176.117 -0.030 0.000 1.115 156 I CA 0.218 61.548 61.300 0.049 0.000 1.446 156 I CB 0.028 38.034 38.000 0.010 0.000 1.176 156 I HN -0.029 nan 8.210 nan 0.000 0.446 157 F N 1.199 121.198 119.950 0.081 0.000 2.399 157 F HA 0.532 5.059 4.527 -0.000 0.000 0.342 157 F C 0.852 176.693 175.800 0.067 0.000 1.106 157 F CA -0.302 57.748 58.000 0.082 0.000 1.196 157 F CB 0.969 40.022 39.000 0.087 0.000 1.163 157 F HN -0.141 nan 8.300 nan 0.000 0.547 158 G N 1.237 110.177 108.800 0.233 0.000 2.733 158 G HA2 0.528 4.488 3.960 -0.000 0.000 0.288 158 G HA3 0.528 4.488 3.960 -0.000 0.000 0.288 158 G C -1.835 173.166 174.900 0.168 0.000 1.373 158 G CA -0.791 44.407 45.100 0.163 0.000 0.895 158 G HN 0.410 nan 8.290 nan 0.000 0.479 159 D N -0.943 119.531 120.400 0.124 0.000 2.272 159 D HA 0.757 5.397 4.640 -0.000 0.000 0.247 159 D C 0.451 176.780 176.300 0.048 0.000 0.990 159 D CA 0.364 54.428 54.000 0.106 0.000 0.931 159 D CB 1.987 42.849 40.800 0.104 0.000 1.195 159 D HN 0.930 nan 8.370 nan 0.000 0.477 160 G N -1.189 107.647 108.800 0.060 0.000 0.000 160 G HA2 0.578 4.538 3.960 -0.000 0.000 0.000 160 G HA3 0.578 4.538 3.960 -0.000 0.000 0.000 160 G C -2.047 172.901 174.900 0.082 0.000 0.000 160 G CA -0.174 44.939 45.100 0.022 0.000 0.000 160 G HN 0.636 nan 8.290 nan 0.000 0.000 161 A N -1.197 121.674 122.820 0.086 0.000 2.520 161 A HA 0.993 5.313 4.320 -0.000 0.000 0.298 161 A C -0.017 177.590 177.584 0.038 0.000 1.051 161 A CA 0.295 52.383 52.037 0.085 0.000 0.690 161 A CB 1.761 20.834 19.000 0.122 0.000 1.281 161 A HN 2.288 nan 8.150 nan 0.000 0.402 162 G N -0.354 108.442 108.800 -0.007 0.000 2.533 162 G HA2 0.887 4.847 3.960 -0.000 0.000 0.304 162 G HA3 0.887 4.847 3.960 -0.000 0.000 0.304 162 G C -0.615 174.271 174.900 -0.022 0.000 1.263 162 G CA -0.041 45.015 45.100 -0.072 0.000 0.964 162 G HN 1.902 nan 8.290 nan 0.000 0.479 163 A N -0.597 122.225 122.820 0.004 0.000 2.572 163 A HA 0.975 5.295 4.320 -0.000 0.000 0.295 163 A C -0.553 177.121 177.584 0.150 0.000 1.072 163 A CA -0.112 51.994 52.037 0.115 0.000 0.691 163 A CB 1.733 20.777 19.000 0.073 0.000 1.291 163 A HN 2.192 nan 8.150 nan 0.000 0.404 164 A N 0.529 123.500 122.820 0.251 0.000 2.414 164 A HA 0.721 5.040 4.320 -0.000 0.000 0.306 164 A C -1.110 176.565 177.584 0.151 0.000 1.054 164 A CA -0.480 51.694 52.037 0.228 0.000 0.724 164 A CB 1.464 20.683 19.000 0.365 0.000 1.267 164 A HN 1.359 nan 8.150 nan 0.000 0.418 165 V N 2.763 122.748 119.914 0.120 0.000 2.394 165 V HA 0.448 4.568 4.120 -0.000 0.000 0.282 165 V C -0.681 175.487 176.094 0.123 0.000 1.031 165 V CA -0.333 62.027 62.300 0.100 0.000 0.881 165 V CB 1.028 32.888 31.823 0.061 0.000 0.982 165 V HN 0.722 nan 8.190 nan 0.000 0.451 166 L N 4.265 125.564 121.223 0.127 0.000 2.334 166 L HA 0.918 5.258 4.340 -0.000 0.000 0.273 166 L C 0.171 177.138 176.870 0.161 0.000 1.013 166 L CA -0.083 54.825 54.840 0.112 0.000 0.816 166 L CB 1.785 43.884 42.059 0.068 0.000 1.278 166 L HN 0.802 nan 8.230 nan 0.000 0.431 167 A N 1.733 124.621 122.820 0.114 0.000 2.486 167 A HA 0.874 5.194 4.320 -0.000 0.000 0.300 167 A C -0.681 176.889 177.584 -0.024 0.000 1.048 167 A CA -0.442 51.635 52.037 0.066 0.000 0.696 167 A CB 1.285 20.415 19.000 0.217 0.000 1.278 167 A HN 0.828 nan 8.150 nan 0.000 0.405 168 A N 1.291 124.034 122.820 -0.128 0.000 2.540 168 A HA 0.571 4.891 4.320 -0.000 0.000 0.239 168 A C 0.483 178.050 177.584 -0.028 0.000 1.061 168 A CA 0.687 52.673 52.037 -0.084 0.000 0.758 168 A CB -0.241 18.676 19.000 -0.137 0.000 0.991 168 A HN 1.226 nan 8.150 nan 0.000 0.502 169 S N 0.716 116.432 115.700 0.027 0.000 2.588 169 S HA 0.346 4.816 4.470 -0.000 0.000 0.275 169 S C 0.454 175.131 174.600 0.128 0.000 1.130 169 S CA -0.622 57.617 58.200 0.065 0.000 0.855 169 S CB 1.774 65.014 63.200 0.067 0.000 1.116 169 S HN 0.777 nan 8.310 nan 0.000 0.472 170 E N 0.935 121.202 120.200 0.111 0.000 2.230 170 E HA 0.093 4.443 4.350 -0.000 0.000 0.192 170 E C 0.718 177.444 176.600 0.210 0.000 0.987 170 E CA 0.669 57.161 56.400 0.153 0.000 0.841 170 E CB 0.199 29.945 29.700 0.077 0.000 0.783 170 E HN 0.746 nan 8.360 nan 0.000 0.481 171 E N 2.267 122.501 120.200 0.057 0.000 2.212 171 E HA 0.280 4.630 4.350 -0.000 0.000 0.268 171 E C -2.762 173.637 176.600 -0.336 0.000 0.902 171 E CA -2.719 53.571 56.400 -0.183 0.000 0.779 171 E CB 0.524 30.154 29.700 -0.117 0.000 1.172 171 E HN -0.152 nan 8.360 nan 0.000 0.409 172 P HA 0.125 nan 4.420 nan 0.000 0.267 172 P C 0.660 177.819 177.300 -0.234 0.000 1.209 172 P CA 0.606 63.375 63.100 -0.551 0.000 0.763 172 P CB 1.312 32.629 31.700 -0.639 0.000 0.816 173 G N 3.901 112.616 108.800 -0.141 0.000 2.695 173 G HA2 0.067 4.027 3.960 -0.000 0.000 0.219 173 G HA3 0.067 4.027 3.960 -0.000 0.000 0.219 173 G C 0.466 175.275 174.900 -0.152 0.000 1.295 173 G CA -0.273 44.717 45.100 -0.182 0.000 0.882 173 G HN 0.486 nan 8.290 nan 0.000 0.570 174 I N 2.424 122.940 120.570 -0.089 0.000 2.471 174 I HA 0.097 4.267 4.170 -0.000 0.000 0.294 174 I C 1.071 177.199 176.117 0.018 0.000 1.123 174 I CA -0.053 61.226 61.300 -0.035 0.000 1.336 174 I CB 0.863 38.854 38.000 -0.016 0.000 1.430 174 I HN 0.193 nan 8.210 nan 0.000 0.533 175 I N 3.980 124.556 120.570 0.011 0.000 2.353 175 I HA -0.112 4.058 4.170 -0.000 0.000 0.248 175 I C 0.937 177.091 176.117 0.062 0.000 1.119 175 I CA 0.848 62.168 61.300 0.033 0.000 1.417 175 I CB -0.097 37.916 38.000 0.021 0.000 1.078 175 I HN 0.740 nan 8.210 nan 0.000 0.421 176 S N -0.510 115.224 115.700 0.057 0.000 2.565 176 S HA 0.482 4.952 4.470 -0.000 0.000 0.274 176 S C -0.460 174.138 174.600 -0.003 0.000 1.144 176 S CA -0.743 57.459 58.200 0.003 0.000 0.849 176 S CB 1.701 64.929 63.200 0.046 0.000 1.103 176 S HN 0.166 nan 8.310 nan 0.000 0.455 177 T N -0.714 113.735 114.554 -0.175 0.000 2.916 177 T HA 0.752 5.101 4.350 -0.000 0.000 0.292 177 T C -1.325 173.118 174.700 -0.428 0.000 1.055 177 T CA -0.700 61.323 62.100 -0.129 0.000 1.009 177 T CB 1.513 70.309 68.868 -0.120 0.000 1.118 177 T HN 0.809 nan 8.240 nan 0.000 0.497 178 H N 1.404 120.418 119.070 -0.092 0.000 2.934 178 H HA 0.475 5.030 4.556 -0.000 0.000 0.340 178 H C -1.136 174.033 175.328 -0.265 0.000 1.008 178 H CA -0.671 55.294 56.048 -0.138 0.000 1.317 178 H CB 1.803 31.576 29.762 0.017 0.000 1.670 178 H HN 0.480 nan 8.280 nan 0.000 0.516 179 L N 3.912 124.862 121.223 -0.454 0.000 2.386 179 L HA 0.497 4.837 4.340 -0.000 0.000 0.271 179 L C -0.325 176.014 176.870 -0.885 0.000 0.993 179 L CA -0.701 53.750 54.840 -0.649 0.000 0.819 179 L CB 2.177 43.699 42.059 -0.895 0.000 1.294 179 L HN 0.570 nan 8.230 nan 0.000 0.414 180 H N 1.319 120.072 119.070 -0.528 0.000 2.985 180 H HA 0.848 5.403 4.556 -0.000 0.000 0.360 180 H C -1.100 173.685 175.328 -0.905 0.000 1.221 180 H CA -0.812 54.762 56.048 -0.790 0.000 1.121 180 H CB 2.466 31.511 29.762 -1.196 0.000 1.854 180 H HN 0.722 nan 8.280 nan 0.000 0.551 181 A N 1.019 123.491 122.820 -0.580 0.000 2.604 181 A HA 0.433 4.752 4.320 -0.000 0.000 0.295 181 A C -1.694 175.912 177.584 0.038 0.000 1.067 181 A CA -0.573 51.300 52.037 -0.273 0.000 0.683 181 A CB 2.161 21.151 19.000 -0.017 0.000 1.281 181 A HN 0.597 nan 8.150 nan 0.000 0.407 182 D N 1.001 121.624 120.400 0.371 0.000 2.323 182 D HA 0.397 5.037 4.640 -0.000 0.000 0.242 182 D C 0.948 177.449 176.300 0.335 0.000 1.347 182 D CA 0.424 54.682 54.000 0.431 0.000 0.988 182 D CB 1.056 42.297 40.800 0.736 0.000 1.314 182 D HN 0.695 nan 8.370 nan 0.000 0.564 183 G N 1.285 110.180 108.800 0.158 0.000 2.679 183 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.212 183 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.212 183 G C 1.346 176.244 174.900 -0.002 0.000 1.137 183 G CA 0.897 46.048 45.100 0.085 0.000 0.787 183 G HN 0.481 nan 8.290 nan 0.000 0.534 184 S N -0.465 115.184 115.700 -0.085 0.000 2.507 184 S HA -0.024 4.446 4.470 -0.000 0.000 0.235 184 S C 1.483 175.886 174.600 -0.329 0.000 0.988 184 S CA 0.382 58.446 58.200 -0.226 0.000 0.944 184 S CB -0.414 62.598 63.200 -0.314 0.000 0.762 184 S HN 0.376 nan 8.310 nan 0.000 0.526 185 Y N 1.886 122.101 120.300 -0.142 0.000 2.524 185 Y HA 0.457 5.007 4.550 -0.000 0.000 0.266 185 Y C 2.242 177.846 175.900 -0.494 0.000 1.180 185 Y CA -0.904 56.928 58.100 -0.446 0.000 1.244 185 Y CB -0.708 37.190 38.460 -0.936 0.000 1.125 185 Y HN 0.317 nan 8.280 nan 0.000 0.524 186 G N 0.485 109.222 108.800 -0.106 0.000 2.513 186 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 186 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 186 G C 1.471 176.346 174.900 -0.041 0.000 1.160 186 G CA 1.050 46.121 45.100 -0.049 0.000 0.767 186 G HN 0.437 nan 8.290 nan 0.000 0.571 187 E N 0.003 120.179 120.200 -0.041 0.000 2.478 187 E HA 0.104 4.454 4.350 -0.000 0.000 0.198 187 E C 2.216 178.825 176.600 0.014 0.000 1.046 187 E CA -0.080 56.317 56.400 -0.004 0.000 0.870 187 E CB -0.021 29.679 29.700 0.000 0.000 0.818 187 E HN 0.437 nan 8.360 nan 0.000 0.527 188 L N 0.315 121.524 121.223 -0.024 0.000 2.492 188 L HA 0.094 4.434 4.340 -0.000 0.000 0.223 188 L C 0.325 177.298 176.870 0.171 0.000 1.132 188 L CA 0.142 55.010 54.840 0.047 0.000 0.850 188 L CB 0.339 42.380 42.059 -0.029 0.000 0.966 188 L HN 0.085 nan 8.230 nan 0.000 0.454 189 L N 0.277 121.603 121.223 0.171 0.000 2.753 189 L HA 0.335 4.675 4.340 -0.000 0.000 0.259 189 L C -0.577 176.390 176.870 0.163 0.000 0.958 189 L CA -0.018 54.969 54.840 0.245 0.000 0.955 189 L CB 1.580 43.904 42.059 0.441 0.000 1.317 189 L HN 0.005 nan 8.230 nan 0.000 0.436 190 T N 2.314 116.934 114.554 0.110 0.000 2.909 190 T HA 0.791 5.141 4.350 -0.000 0.000 0.299 190 T C -1.550 173.174 174.700 0.040 0.000 1.073 190 T CA -0.670 61.470 62.100 0.067 0.000 0.999 190 T CB 1.771 70.668 68.868 0.049 0.000 1.098 190 T HN 0.688 nan 8.240 nan 0.000 0.477 191 L N 3.433 124.670 121.223 0.023 0.000 2.457 191 L HA 0.651 4.991 4.340 -0.000 0.000 0.266 191 L C -2.748 174.121 176.870 -0.002 0.000 0.979 191 L CA -1.509 53.331 54.840 0.000 0.000 0.857 191 L CB 1.262 43.310 42.059 -0.018 0.000 1.213 191 L HN 0.570 nan 8.230 nan 0.000 0.418 192 P HA 0.300 nan 4.420 nan 0.000 0.271 192 P C -0.768 176.517 177.300 -0.025 0.000 1.218 192 P CA -0.274 62.819 63.100 -0.013 0.000 0.780 192 P CB 0.516 32.206 31.700 -0.017 0.000 0.901 193 N N 0.179 118.866 118.700 -0.022 0.000 2.381 193 N HA 0.296 5.036 4.740 -0.000 0.000 0.254 193 N C -0.106 175.380 175.510 -0.041 0.000 1.264 193 N CA -0.357 52.675 53.050 -0.030 0.000 0.942 193 N CB 0.215 38.690 38.487 -0.020 0.000 1.190 193 N HN 0.446 nan 8.380 nan 0.000 0.495 194 A N 0.431 123.221 122.820 -0.051 0.000 2.548 194 A HA -0.050 4.270 4.320 -0.000 0.000 0.247 194 A C 0.300 177.860 177.584 -0.040 0.000 1.067 194 A CA 0.091 52.095 52.037 -0.054 0.000 0.757 194 A CB -0.216 18.747 19.000 -0.062 0.000 0.996 194 A HN 0.563 nan 8.150 nan 0.000 0.504 195 D N 2.500 122.878 120.400 -0.037 0.000 2.352 195 D HA 0.132 4.772 4.640 -0.000 0.000 0.245 195 D C 1.064 177.349 176.300 -0.025 0.000 1.224 195 D CA -0.078 53.907 54.000 -0.026 0.000 0.879 195 D CB 0.390 41.176 40.800 -0.024 0.000 1.057 195 D HN 0.592 nan 8.370 nan 0.000 0.491 196 R N 2.416 122.904 120.500 -0.020 0.000 2.161 196 R HA -0.000 4.340 4.340 -0.000 0.000 0.213 196 R C 2.162 178.455 176.300 -0.012 0.000 1.055 196 R CA 0.150 56.239 56.100 -0.018 0.000 0.996 196 R CB 0.076 30.366 30.300 -0.016 0.000 0.901 196 R HN 0.300 nan 8.270 nan 0.000 0.456 197 V N 1.214 121.123 119.914 -0.009 0.000 2.311 197 V HA -0.378 3.742 4.120 -0.000 0.000 0.256 197 V C 1.727 177.816 176.094 -0.008 0.000 1.077 197 V CA 2.582 64.879 62.300 -0.006 0.000 1.067 197 V CB -1.095 30.725 31.823 -0.005 0.000 0.659 197 V HN 0.797 nan 8.190 nan 0.000 0.451 198 N N -1.771 116.922 118.700 -0.012 0.000 2.576 198 N HA 0.069 4.809 4.740 -0.000 0.000 0.322 198 N C -2.128 173.372 175.510 -0.018 0.000 0.629 198 N CA 0.115 53.157 53.050 -0.013 0.000 1.300 198 N CB -0.784 37.697 38.487 -0.010 0.000 1.918 198 N HN 0.493 nan 8.380 nan 0.000 1.665 199 P HA 0.372 nan 4.420 nan 0.000 0.277 199 P C -1.072 176.212 177.300 -0.026 0.000 1.271 199 P CA 0.171 63.260 63.100 -0.018 0.000 0.795 199 P CB 0.498 32.189 31.700 -0.014 0.000 1.101 200 E N 0.691 120.874 120.200 -0.028 0.000 2.261 200 E HA 0.123 4.473 4.350 -0.000 0.000 0.308 200 E C 0.329 176.908 176.600 -0.036 0.000 1.400 200 E CA -0.087 56.289 56.400 -0.039 0.000 1.542 200 E CB -1.137 28.541 29.700 -0.038 0.000 1.369 200 E HN 0.386 nan 8.360 nan 0.000 0.493 201 N N 0.517 119.197 118.700 -0.033 0.000 2.503 201 N HA -0.012 4.728 4.740 -0.000 0.000 0.267 201 N C -0.018 175.465 175.510 -0.045 0.000 1.214 201 N CA -0.076 52.957 53.050 -0.027 0.000 0.959 201 N CB 0.739 39.215 38.487 -0.019 0.000 1.142 201 N HN 0.029 nan 8.380 nan 0.000 0.455 202 S N 1.694 117.376 115.700 -0.030 0.000 2.673 202 S HA -0.042 4.428 4.470 -0.000 0.000 0.308 202 S C 1.129 175.681 174.600 -0.080 0.000 1.246 202 S CA -0.144 58.029 58.200 -0.044 0.000 1.077 202 S CB -0.445 62.768 63.200 0.021 0.000 0.814 202 S HN 0.508 nan 8.310 nan 0.000 0.503 203 I N 2.061 122.521 120.570 -0.184 0.000 3.974 203 I HA 0.407 4.576 4.170 -0.000 0.000 0.334 203 I C 0.173 176.191 176.117 -0.166 0.000 1.437 203 I CA -0.656 60.545 61.300 -0.165 0.000 1.113 203 I CB -0.163 37.736 38.000 -0.169 0.000 1.063 203 I HN 0.523 nan 8.210 nan 0.000 0.400 204 H N 1.864 120.918 119.070 -0.026 0.000 2.582 204 H HA 0.400 4.956 4.556 -0.000 0.000 0.345 204 H C -0.119 175.185 175.328 -0.040 0.000 1.104 204 H CA -0.719 55.308 56.048 -0.035 0.000 1.390 204 H CB 1.625 31.371 29.762 -0.027 0.000 1.461 204 H HN 0.231 nan 8.280 nan 0.000 0.551 205 L N 3.142 124.411 121.223 0.077 0.000 2.559 205 L HA 0.033 4.373 4.340 -0.000 0.000 0.274 205 L C 0.275 177.160 176.870 0.025 0.000 1.205 205 L CA 0.201 55.036 54.840 -0.009 0.000 0.907 205 L CB 0.178 42.147 42.059 -0.150 0.000 1.153 205 L HN 0.766 nan 8.230 nan 0.000 0.490 206 T N 3.684 118.264 114.554 0.045 0.000 2.942 206 T HA 0.686 5.035 4.350 -0.000 0.000 0.289 206 T C -0.515 174.245 174.700 0.101 0.000 1.044 206 T CA -0.931 61.209 62.100 0.067 0.000 1.023 206 T CB 1.815 70.721 68.868 0.063 0.000 1.123 206 T HN 0.755 nan 8.240 nan 0.000 0.512 207 M N 1.727 121.400 119.600 0.121 0.000 2.346 207 M HA 0.537 5.016 4.480 -0.000 0.000 0.287 207 M C -1.875 174.520 176.300 0.158 0.000 1.100 207 M CA -0.659 54.743 55.300 0.170 0.000 0.950 207 M CB 1.675 34.406 32.600 0.219 0.000 1.815 207 M HN 0.980 nan 8.290 nan 0.000 0.497 208 A N 3.384 126.307 122.820 0.171 0.000 2.798 208 A HA 0.575 4.895 4.320 -0.000 0.000 0.316 208 A C 0.999 178.691 177.584 0.180 0.000 1.506 208 A CA 0.233 52.361 52.037 0.152 0.000 1.162 208 A CB -0.432 18.649 19.000 0.135 0.000 1.138 208 A HN 1.166 nan 8.150 nan 0.000 0.532 209 G N 1.784 110.686 108.800 0.170 0.000 2.586 209 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.218 209 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.218 209 G C 1.498 176.506 174.900 0.180 0.000 1.216 209 G CA 1.723 46.935 45.100 0.186 0.000 0.786 209 G HN 0.897 nan 8.290 nan 0.000 0.583 210 N N 0.592 119.367 118.700 0.125 0.000 2.104 210 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 210 N C 2.185 177.774 175.510 0.132 0.000 1.024 210 N CA 1.984 55.083 53.050 0.083 0.000 0.853 210 N CB -0.614 37.891 38.487 0.030 0.000 1.008 210 N HN 0.664 nan 8.380 nan 0.000 0.424 211 E N -0.500 119.784 120.200 0.139 0.000 2.152 211 E HA -0.035 4.314 4.350 -0.000 0.000 0.192 211 E C 1.896 178.603 176.600 0.178 0.000 0.983 211 E CA 0.716 57.202 56.400 0.143 0.000 0.818 211 E CB 0.051 29.836 29.700 0.142 0.000 0.758 211 E HN 0.448 nan 8.360 nan 0.000 0.467 212 V N 0.821 120.880 119.914 0.242 0.000 2.427 212 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 212 V C 1.952 178.040 176.094 -0.009 0.000 1.051 212 V CA 1.649 64.106 62.300 0.263 0.000 1.048 212 V CB -0.548 31.480 31.823 0.342 0.000 0.666 212 V HN 0.346 nan 8.190 nan 0.000 0.456 213 F N 1.103 121.003 119.950 -0.083 0.000 2.095 213 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 213 F C 2.411 178.069 175.800 -0.237 0.000 1.104 213 F CA 1.921 59.824 58.000 -0.162 0.000 1.232 213 F CB -0.240 38.707 39.000 -0.089 0.000 0.987 213 F HN 0.002 nan 8.300 nan 0.000 0.475 214 K N -0.190 120.277 120.400 0.112 0.000 2.009 214 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 214 K C 2.006 178.457 176.600 -0.248 0.000 1.049 214 K CA 1.901 58.182 56.287 -0.010 0.000 0.929 214 K CB -0.747 31.772 32.500 0.032 0.000 0.714 214 K HN 0.189 nan 8.250 nan 0.000 0.440 215 V N 1.372 121.106 119.914 -0.300 0.000 2.343 215 V HA -0.248 3.871 4.120 -0.000 0.000 0.247 215 V C 2.397 177.985 176.094 -0.844 0.000 1.051 215 V CA 1.955 63.978 62.300 -0.462 0.000 1.036 215 V CB -0.770 30.844 31.823 -0.348 0.000 0.654 215 V HN 0.363 nan 8.190 nan 0.000 0.451 216 A N 0.121 122.186 122.820 -1.258 0.000 1.865 216 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 216 A C 2.411 179.393 177.584 -1.005 0.000 1.191 216 A CA 2.391 53.342 52.037 -1.810 0.000 0.623 216 A CB -0.854 17.119 19.000 -1.710 0.000 0.826 216 A HN 0.334 nan 8.150 nan 0.000 0.444 217 V N -0.338 119.110 119.914 -0.777 0.000 2.287 217 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 217 V C 2.740 178.543 176.094 -0.486 0.000 1.053 217 V CA 2.541 64.503 62.300 -0.563 0.000 1.027 217 V CB -1.455 30.072 31.823 -0.493 0.000 0.646 217 V HN 0.621 nan 8.190 nan 0.000 0.447 218 T N -0.344 113.909 114.554 -0.503 0.000 2.652 218 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 218 T C 1.903 176.141 174.700 -0.770 0.000 1.039 218 T CA 1.723 63.484 62.100 -0.564 0.000 1.153 218 T CB -0.268 68.329 68.868 -0.452 0.000 0.863 218 T HN 0.459 nan 8.240 nan 0.000 0.428 219 E N 0.908 120.665 120.200 -0.739 0.000 2.107 219 E HA 0.086 4.436 4.350 -0.000 0.000 0.191 219 E C 2.344 178.637 176.600 -0.511 0.000 0.982 219 E CA 0.496 56.420 56.400 -0.793 0.000 0.809 219 E CB -0.442 28.374 29.700 -1.472 0.000 0.756 219 E HN 0.457 nan 8.360 nan 0.000 0.459 220 L N 0.538 121.502 121.223 -0.430 0.000 2.141 220 L HA -0.104 4.235 4.340 -0.000 0.000 0.209 220 L C 2.453 179.246 176.870 -0.129 0.000 1.094 220 L CA 0.927 55.656 54.840 -0.184 0.000 0.763 220 L CB -0.478 41.463 42.059 -0.196 0.000 0.908 220 L HN 0.050 nan 8.230 nan 0.000 0.437 221 A N -0.424 122.264 122.820 -0.220 0.000 1.877 221 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 221 A C 2.002 179.576 177.584 -0.018 0.000 1.186 221 A CA 1.644 53.595 52.037 -0.143 0.000 0.620 221 A CB -0.933 17.939 19.000 -0.213 0.000 0.822 221 A HN 0.460 nan 8.150 nan 0.000 0.443 222 H N -1.268 117.758 119.070 -0.073 0.000 2.290 222 H HA -0.113 4.443 4.556 -0.000 0.000 0.298 222 H C 2.130 177.477 175.328 0.031 0.000 1.087 222 H CA 1.371 57.405 56.048 -0.022 0.000 1.291 222 H CB -0.102 29.645 29.762 -0.025 0.000 1.369 222 H HN 0.489 nan 8.280 nan 0.000 0.492 223 I N 0.434 121.136 120.570 0.219 0.000 2.226 223 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 223 I C 1.959 178.130 176.117 0.089 0.000 1.100 223 I CA 0.793 62.233 61.300 0.234 0.000 1.374 223 I CB 0.049 38.302 38.000 0.421 0.000 1.057 223 I HN 0.048 nan 8.210 nan 0.000 0.413 224 V N 0.723 120.678 119.914 0.067 0.000 2.407 224 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 224 V C 2.058 178.153 176.094 0.002 0.000 1.055 224 V CA 2.000 64.315 62.300 0.026 0.000 1.049 224 V CB -0.863 30.975 31.823 0.025 0.000 0.662 224 V HN 0.429 nan 8.190 nan 0.000 0.455 225 D N -0.243 120.169 120.400 0.020 0.000 2.117 225 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 225 D C 2.193 178.489 176.300 -0.007 0.000 0.987 225 D CA 1.399 55.407 54.000 0.014 0.000 0.829 225 D CB -0.165 40.657 40.800 0.037 0.000 0.961 225 D HN 0.580 nan 8.370 nan 0.000 0.460 226 E N 0.145 120.339 120.200 -0.011 0.000 2.058 226 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 226 E C 1.630 178.121 176.600 -0.181 0.000 0.997 226 E CA 1.493 57.868 56.400 -0.042 0.000 0.801 226 E CB 0.119 29.830 29.700 0.020 0.000 0.746 226 E HN 0.149 nan 8.360 nan 0.000 0.450 227 T N 1.656 116.011 114.554 -0.330 0.000 2.746 227 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 227 T C 1.963 176.599 174.700 -0.106 0.000 1.039 227 T CA 1.206 63.046 62.100 -0.432 0.000 1.142 227 T CB -0.180 68.517 68.868 -0.285 0.000 0.866 227 T HN 0.156 nan 8.240 nan 0.000 0.444 228 L N 0.624 121.816 121.223 -0.052 0.000 2.056 228 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 228 L C 3.084 179.958 176.870 0.007 0.000 1.078 228 L CA 1.183 56.019 54.840 -0.006 0.000 0.749 228 L CB -0.678 41.380 42.059 -0.001 0.000 0.901 228 L HN 0.247 nan 8.230 nan 0.000 0.433 229 A N 0.082 122.904 122.820 0.003 0.000 1.898 229 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 229 A C 2.521 180.127 177.584 0.036 0.000 1.181 229 A CA 1.492 53.540 52.037 0.018 0.000 0.620 229 A CB -0.676 18.334 19.000 0.017 0.000 0.819 229 A HN 0.379 nan 8.150 nan 0.000 0.442 230 A N -0.040 122.813 122.820 0.055 0.000 2.024 230 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 230 A C 1.543 179.178 177.584 0.085 0.000 1.164 230 A CA 1.601 53.699 52.037 0.101 0.000 0.643 230 A CB -0.401 18.730 19.000 0.220 0.000 0.806 230 A HN 0.560 nan 8.150 nan 0.000 0.451 231 N N -0.603 118.139 118.700 0.069 0.000 2.234 231 N HA 0.014 4.754 4.740 -0.000 0.000 0.227 231 N C -0.089 175.443 175.510 0.036 0.000 1.151 231 N CA 0.266 53.351 53.050 0.058 0.000 0.865 231 N CB 0.115 38.642 38.487 0.066 0.000 1.066 231 N HN 0.506 nan 8.380 nan 0.000 0.515 232 N N 0.918 119.637 118.700 0.031 0.000 2.714 232 N HA -0.187 4.553 4.740 -0.000 0.000 0.252 232 N C -1.305 174.215 175.510 0.016 0.000 1.014 232 N CA 0.510 53.573 53.050 0.021 0.000 0.735 232 N CB -1.148 37.351 38.487 0.019 0.000 0.924 232 N HN 0.335 nan 8.380 nan 0.000 0.540 233 L N -0.562 120.670 121.223 0.016 0.000 2.330 233 L HA 0.496 4.836 4.340 -0.000 0.000 0.271 233 L C 0.441 177.314 176.870 0.006 0.000 1.013 233 L CA -0.986 53.861 54.840 0.012 0.000 0.816 233 L CB 1.498 43.567 42.059 0.016 0.000 1.287 233 L HN 0.182 nan 8.230 nan 0.000 0.435 234 D N 1.314 121.715 120.400 0.002 0.000 2.229 234 D HA 0.116 4.756 4.640 -0.000 0.000 0.249 234 D C 0.760 177.056 176.300 -0.006 0.000 1.027 234 D CA -0.514 53.484 54.000 -0.003 0.000 0.923 234 D CB 1.794 42.590 40.800 -0.006 0.000 1.174 234 D HN 0.514 nan 8.370 nan 0.000 0.443 235 R N 1.575 122.070 120.500 -0.010 0.000 2.189 235 R HA -0.112 4.228 4.340 -0.000 0.000 0.223 235 R C 1.342 177.626 176.300 -0.026 0.000 1.092 235 R CA 1.509 57.601 56.100 -0.014 0.000 0.989 235 R CB -0.846 29.445 30.300 -0.015 0.000 0.876 235 R HN 0.370 nan 8.270 nan 0.000 0.457 236 S N 0.408 116.092 115.700 -0.028 0.000 2.453 236 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 236 S C 1.675 176.250 174.600 -0.041 0.000 1.005 236 S CA 0.581 58.758 58.200 -0.040 0.000 0.949 236 S CB -0.090 63.090 63.200 -0.034 0.000 0.774 236 S HN 0.514 nan 8.310 nan 0.000 0.510 237 Q N 0.324 120.108 119.800 -0.026 0.000 2.432 237 Q HA 0.295 4.635 4.340 -0.000 0.000 0.205 237 Q C 0.017 176.006 176.000 -0.018 0.000 0.945 237 Q CA 0.118 55.909 55.803 -0.019 0.000 0.924 237 Q CB -0.126 28.608 28.738 -0.006 0.000 1.016 237 Q HN 0.542 nan 8.270 nan 0.000 0.503 238 L N 1.672 122.881 121.223 -0.024 0.000 2.367 238 L HA 0.021 4.361 4.340 -0.000 0.000 0.275 238 L C 0.646 177.463 176.870 -0.087 0.000 1.129 238 L CA -0.209 54.619 54.840 -0.020 0.000 0.839 238 L CB 0.737 42.792 42.059 -0.007 0.000 1.133 238 L HN 0.105 nan 8.230 nan 0.000 0.453 239 D N 1.900 122.248 120.400 -0.087 0.000 2.323 239 D HA 0.023 4.663 4.640 -0.000 0.000 0.218 239 D C -0.451 175.505 176.300 -0.575 0.000 0.973 239 D CA 0.996 54.820 54.000 -0.292 0.000 0.890 239 D CB 0.386 41.097 40.800 -0.149 0.000 1.011 239 D HN 0.358 nan 8.370 nan 0.000 0.499 240 W N 0.719 122.033 121.300 0.023 0.000 3.097 240 W HA 0.436 5.096 4.660 -0.000 0.000 0.335 240 W C -1.052 175.484 176.519 0.027 0.000 1.114 240 W CA -0.931 56.422 57.345 0.012 0.000 1.231 240 W CB 1.481 30.939 29.460 -0.004 0.000 1.388 240 W HN -0.284 nan 8.180 nan 0.000 0.485 241 L N 4.095 125.489 121.223 0.283 0.000 2.282 241 L HA 0.703 5.043 4.340 -0.000 0.000 0.288 241 L C -0.755 176.224 176.870 0.182 0.000 1.033 241 L CA -0.568 54.385 54.840 0.187 0.000 0.807 241 L CB 1.302 43.428 42.059 0.111 0.000 1.209 241 L HN 0.256 nan 8.230 nan 0.000 0.423 242 V N 7.504 127.504 119.914 0.143 0.000 2.235 242 V HA 0.403 4.523 4.120 -0.000 0.000 0.266 242 V C -2.128 174.020 176.094 0.090 0.000 1.055 242 V CA -1.172 61.180 62.300 0.086 0.000 0.844 242 V CB 0.530 32.392 31.823 0.066 0.000 1.097 242 V HN 0.691 nan 8.190 nan 0.000 0.453 243 P HA 0.229 nan 4.420 nan 0.000 0.279 243 P C -0.412 176.937 177.300 0.082 0.000 1.252 243 P CA -0.413 62.737 63.100 0.082 0.000 0.811 243 P CB 0.920 32.645 31.700 0.041 0.000 1.035 244 H N 1.278 120.378 119.070 0.050 0.000 2.897 244 H HA 0.025 4.581 4.556 -0.000 0.000 0.347 244 H C 0.287 175.613 175.328 -0.003 0.000 1.068 244 H CA 0.723 56.796 56.048 0.042 0.000 1.426 244 H CB 0.362 30.175 29.762 0.085 0.000 1.410 244 H HN 0.159 nan 8.280 nan 0.000 0.597 245 Q N 4.705 124.116 119.800 -0.648 0.000 2.901 245 Q HA 0.255 4.595 4.340 -0.000 0.000 0.265 245 Q C 0.332 176.093 176.000 -0.398 0.000 1.263 245 Q CA 0.153 55.721 55.803 -0.391 0.000 1.088 245 Q CB 1.179 29.743 28.738 -0.291 0.000 1.339 245 Q HN 0.783 nan 8.270 nan 0.000 0.546 246 A N 2.553 125.248 122.820 -0.209 0.000 1.871 246 A HA 0.032 4.352 4.320 -0.000 0.000 0.211 246 A C 0.781 178.308 177.584 -0.095 0.000 1.207 246 A CA 1.251 53.232 52.037 -0.094 0.000 0.620 246 A CB 0.229 19.291 19.000 0.103 0.000 0.860 246 A HN 0.624 nan 8.150 nan 0.000 0.450 247 N N -2.641 116.020 118.700 -0.066 0.000 2.555 247 N HA 0.241 4.981 4.740 -0.000 0.000 0.265 247 N C -0.154 175.334 175.510 -0.037 0.000 1.135 247 N CA -0.579 52.451 53.050 -0.034 0.000 0.925 247 N CB 0.298 38.802 38.487 0.028 0.000 1.662 247 N HN -0.006 nan 8.380 nan 0.000 0.489 248 L N 1.317 122.522 121.223 -0.029 0.000 2.127 248 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 248 L C 2.029 178.888 176.870 -0.018 0.000 1.089 248 L CA 1.317 56.138 54.840 -0.032 0.000 0.757 248 L CB -0.128 41.912 42.059 -0.031 0.000 0.899 248 L HN 0.650 nan 8.230 nan 0.000 0.434 249 R N -0.385 120.131 120.500 0.027 0.000 2.115 249 R HA -0.139 4.201 4.340 -0.000 0.000 0.230 249 R C 2.126 178.438 176.300 0.020 0.000 1.111 249 R CA 1.244 57.396 56.100 0.087 0.000 0.976 249 R CB -0.291 30.143 30.300 0.222 0.000 0.870 249 R HN 0.401 nan 8.270 nan 0.000 0.445 250 I N 0.800 121.292 120.570 -0.130 0.000 2.163 250 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 250 I C 2.320 178.311 176.117 -0.210 0.000 1.081 250 I CA 1.369 62.450 61.300 -0.365 0.000 1.353 250 I CB -0.296 37.418 38.000 -0.477 0.000 1.054 250 I HN 0.072 nan 8.210 nan 0.000 0.407 251 I N 0.366 120.859 120.570 -0.128 0.000 2.151 251 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 251 I C 2.665 178.743 176.117 -0.064 0.000 1.080 251 I CA 1.522 62.774 61.300 -0.081 0.000 1.339 251 I CB -0.446 37.521 38.000 -0.055 0.000 1.039 251 I HN 0.183 nan 8.210 nan 0.000 0.409 252 S N 0.640 116.309 115.700 -0.051 0.000 2.370 252 S HA -0.214 4.256 4.470 -0.000 0.000 0.226 252 S C 2.250 176.825 174.600 -0.042 0.000 1.033 252 S CA 1.415 59.595 58.200 -0.035 0.000 1.011 252 S CB -0.449 62.740 63.200 -0.019 0.000 0.852 252 S HN 0.575 nan 8.310 nan 0.000 0.457 253 A N 1.348 124.133 122.820 -0.058 0.000 1.877 253 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 253 A C 2.361 179.892 177.584 -0.089 0.000 1.186 253 A CA 2.107 54.102 52.037 -0.070 0.000 0.620 253 A CB -1.371 17.565 19.000 -0.107 0.000 0.822 253 A HN 0.495 nan 8.150 nan 0.000 0.443 254 T N 0.367 114.855 114.554 -0.109 0.000 2.674 254 T HA -0.003 4.346 4.350 -0.000 0.000 0.265 254 T C 2.269 176.935 174.700 -0.056 0.000 1.039 254 T CA 1.668 63.712 62.100 -0.094 0.000 1.150 254 T CB -0.560 68.252 68.868 -0.094 0.000 0.864 254 T HN 0.598 nan 8.240 nan 0.000 0.427 255 A N 1.668 124.461 122.820 -0.044 0.000 1.908 255 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 255 A C 2.552 180.118 177.584 -0.030 0.000 1.181 255 A CA 2.517 54.536 52.037 -0.029 0.000 0.627 255 A CB -1.081 17.906 19.000 -0.022 0.000 0.818 255 A HN 0.565 nan 8.150 nan 0.000 0.445 256 K N 0.247 120.627 120.400 -0.033 0.000 2.155 256 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 256 K C 2.073 178.655 176.600 -0.030 0.000 1.052 256 K CA 1.732 58.002 56.287 -0.029 0.000 0.948 256 K CB -0.579 31.905 32.500 -0.026 0.000 0.728 256 K HN 0.635 nan 8.250 nan 0.000 0.448 257 K N -0.011 120.367 120.400 -0.036 0.000 2.026 257 K HA 0.012 4.332 4.320 -0.000 0.000 0.208 257 K C 2.188 178.772 176.600 -0.027 0.000 1.048 257 K CA 1.297 57.564 56.287 -0.034 0.000 0.929 257 K CB -0.254 32.217 32.500 -0.048 0.000 0.713 257 K HN 0.316 nan 8.250 nan 0.000 0.439 258 L N -0.401 120.806 121.223 -0.027 0.000 2.131 258 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 258 L C 1.400 178.258 176.870 -0.021 0.000 1.092 258 L CA 1.402 56.229 54.840 -0.020 0.000 0.759 258 L CB -0.190 41.858 42.059 -0.018 0.000 0.903 258 L HN 0.737 nan 8.230 nan 0.000 0.435 259 G N -1.226 107.559 108.800 -0.024 0.000 2.175 259 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 259 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 259 G C 0.336 175.217 174.900 -0.031 0.000 0.982 259 G CA -0.061 45.024 45.100 -0.025 0.000 0.641 259 G HN 0.185 nan 8.290 nan 0.000 0.527 260 M N 1.524 121.105 119.600 -0.032 0.000 2.233 260 M HA 0.394 4.874 4.480 -0.000 0.000 0.350 260 M C 1.142 177.417 176.300 -0.041 0.000 1.176 260 M CA 0.058 55.334 55.300 -0.040 0.000 1.150 260 M CB 1.258 33.837 32.600 -0.034 0.000 1.530 260 M HN 0.222 nan 8.290 nan 0.000 0.459 261 S N 1.992 117.658 115.700 -0.056 0.000 2.572 261 S HA 0.109 4.579 4.470 -0.000 0.000 0.279 261 S C 1.277 175.853 174.600 -0.041 0.000 1.341 261 S CA -0.607 57.562 58.200 -0.051 0.000 1.043 261 S CB 0.578 63.737 63.200 -0.068 0.000 0.887 261 S HN 0.703 nan 8.310 nan 0.000 0.516 262 M N 2.715 122.302 119.600 -0.022 0.000 2.460 262 M HA -0.044 4.436 4.480 -0.000 0.000 0.263 262 M C 0.955 177.269 176.300 0.023 0.000 1.071 262 M CA 1.001 56.303 55.300 0.002 0.000 1.096 262 M CB -1.436 31.164 32.600 0.001 0.000 1.408 262 M HN 0.616 nan 8.290 nan 0.000 0.463 263 D N 0.422 120.816 120.400 -0.010 0.000 2.309 263 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 263 D C 0.862 177.103 176.300 -0.099 0.000 0.968 263 D CA 0.937 54.929 54.000 -0.013 0.000 0.882 263 D CB -0.394 40.373 40.800 -0.056 0.000 0.918 263 D HN 0.463 nan 8.370 nan 0.000 0.503 264 N N -0.739 117.866 118.700 -0.159 0.000 2.214 264 N HA 0.108 4.848 4.740 -0.000 0.000 0.214 264 N C -0.912 174.633 175.510 0.059 0.000 1.132 264 N CA -0.072 52.760 53.050 -0.362 0.000 0.856 264 N CB 1.336 39.616 38.487 -0.345 0.000 1.020 264 N HN -0.128 nan 8.380 nan 0.000 0.509 265 V N 1.152 121.199 119.914 0.222 0.000 2.495 265 V HA 0.323 4.443 4.120 -0.000 0.000 0.298 265 V C 0.042 176.299 176.094 0.272 0.000 1.031 265 V CA -0.995 61.450 62.300 0.240 0.000 0.871 265 V CB 2.118 33.998 31.823 0.096 0.000 0.988 265 V HN -0.193 nan 8.190 nan 0.000 0.432 266 V N 5.703 125.721 119.914 0.174 0.000 2.405 266 V HA 0.242 4.361 4.120 -0.000 0.000 0.264 266 V C 0.110 176.169 176.094 -0.057 0.000 1.048 266 V CA -0.157 62.127 62.300 -0.025 0.000 0.966 266 V CB 1.156 32.882 31.823 -0.161 0.000 1.015 266 V HN 0.606 nan 8.190 nan 0.000 0.477 267 V N 5.283 125.155 119.914 -0.070 0.000 2.398 267 V HA 0.488 4.608 4.120 -0.000 0.000 0.286 267 V C 0.882 176.880 176.094 -0.159 0.000 1.026 267 V CA 0.330 62.574 62.300 -0.093 0.000 0.868 267 V CB 1.780 33.572 31.823 -0.053 0.000 0.982 267 V HN 1.030 nan 8.190 nan 0.000 0.443 268 T N 0.485 114.909 114.554 -0.217 0.000 3.046 268 T HA 0.045 4.395 4.350 -0.000 0.000 0.270 268 T C 1.308 175.852 174.700 -0.261 0.000 0.920 268 T CA 0.355 62.238 62.100 -0.361 0.000 0.874 268 T CB -0.082 68.380 68.868 -0.677 0.000 1.214 268 T HN 0.423 nan 8.240 nan 0.000 0.536 269 L N 2.023 123.154 121.223 -0.153 0.000 2.191 269 L HA 0.109 4.449 4.340 -0.000 0.000 0.212 269 L C 1.945 178.805 176.870 -0.017 0.000 1.103 269 L CA 1.967 56.763 54.840 -0.074 0.000 0.769 269 L CB -1.205 40.794 42.059 -0.100 0.000 0.908 269 L HN 0.278 nan 8.230 nan 0.000 0.438 270 D N 0.375 120.759 120.400 -0.026 0.000 2.263 270 D HA -0.239 4.401 4.640 -0.000 0.000 0.208 270 D C 1.839 178.158 176.300 0.031 0.000 0.971 270 D CA 1.347 55.345 54.000 -0.003 0.000 0.867 270 D CB -0.129 40.663 40.800 -0.014 0.000 0.929 270 D HN 0.549 nan 8.370 nan 0.000 0.492 271 R N -1.315 119.232 120.500 0.078 0.000 2.344 271 R HA 0.234 4.573 4.340 -0.000 0.000 0.209 271 R C 1.829 178.319 176.300 0.317 0.000 0.886 271 R CA -0.005 56.197 56.100 0.171 0.000 1.040 271 R CB 0.423 30.851 30.300 0.212 0.000 1.114 271 R HN 0.354 nan 8.270 nan 0.000 0.547 272 H N -0.609 118.482 119.070 0.036 0.000 2.695 272 H HA 0.222 4.778 4.556 -0.000 0.000 0.267 272 H C 0.990 176.332 175.328 0.024 0.000 0.973 272 H CA 0.166 56.251 56.048 0.062 0.000 1.223 272 H CB 1.053 30.803 29.762 -0.020 0.000 1.442 272 H HN 0.267 nan 8.280 nan 0.000 0.478 273 G N 1.908 110.768 108.800 0.100 0.000 2.645 273 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.246 273 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.246 273 G C -0.198 174.664 174.900 -0.063 0.000 1.322 273 G CA -0.102 45.001 45.100 0.004 0.000 0.898 273 G HN 0.417 nan 8.290 nan 0.000 0.573 274 N N 1.144 119.745 118.700 -0.165 0.000 2.415 274 N HA 0.405 5.145 4.740 -0.000 0.000 0.246 274 N C 1.332 176.805 175.510 -0.061 0.000 1.078 274 N CA 0.642 53.531 53.050 -0.268 0.000 0.942 274 N CB 0.544 38.643 38.487 -0.648 0.000 1.140 274 N HN 0.961 nan 8.380 nan 0.000 0.501 275 T N 0.195 114.773 114.554 0.040 0.000 3.223 275 T HA 0.177 4.527 4.350 -0.000 0.000 0.259 275 T C 0.889 175.734 174.700 0.241 0.000 1.015 275 T CA 0.051 62.242 62.100 0.152 0.000 0.908 275 T CB -0.251 68.673 68.868 0.093 0.000 1.054 275 T HN 0.417 nan 8.240 nan 0.000 0.567 276 S N 1.502 117.417 115.700 0.358 0.000 3.949 276 S HA -0.356 4.113 4.470 -0.000 0.000 0.626 276 S C 1.738 176.547 174.600 0.348 0.000 2.168 276 S CA 1.298 59.736 58.200 0.397 0.000 4.124 276 S CB -1.665 61.725 63.200 0.317 0.000 0.220 276 S HN 1.582 nan 8.310 nan 0.000 0.750 277 A N 0.750 123.707 122.820 0.228 0.000 2.259 277 A HA 0.399 4.719 4.320 -0.000 0.000 0.212 277 A C 2.142 179.838 177.584 0.185 0.000 1.178 277 A CA 2.070 54.240 52.037 0.222 0.000 0.734 277 A CB -1.080 18.040 19.000 0.200 0.000 0.774 277 A HN 1.602 nan 8.150 nan 0.000 0.481 278 A N -1.642 121.263 122.820 0.142 0.000 2.147 278 A HA 0.225 4.545 4.320 -0.000 0.000 0.211 278 A C 2.205 179.788 177.584 -0.003 0.000 1.160 278 A CA 1.144 53.208 52.037 0.044 0.000 0.781 278 A CB -0.424 18.614 19.000 0.063 0.000 0.842 278 A HN 0.392 nan 8.150 nan 0.000 0.475 279 S N -0.243 115.494 115.700 0.062 0.000 2.343 279 S HA -0.141 4.329 4.470 -0.000 0.000 0.219 279 S C 1.977 176.541 174.600 -0.060 0.000 1.033 279 S CA 1.762 59.951 58.200 -0.018 0.000 1.014 279 S CB -0.354 62.728 63.200 -0.197 0.000 0.915 279 S HN 0.313 nan 8.310 nan 0.000 0.435 280 V N 3.784 123.695 119.914 -0.004 0.000 2.255 280 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 280 V C -0.701 175.262 176.094 -0.218 0.000 1.051 280 V CA 2.155 64.433 62.300 -0.038 0.000 1.018 280 V CB -1.718 30.181 31.823 0.126 0.000 0.641 280 V HN 0.489 nan 8.190 nan 0.000 0.445 281 P HA -0.099 nan 4.420 nan 0.000 0.220 281 P C 1.712 178.839 177.300 -0.289 0.000 1.148 281 P CA 1.413 64.122 63.100 -0.651 0.000 0.803 281 P CB -0.208 30.765 31.700 -1.212 0.000 0.782 282 C N -0.043 119.144 119.300 -0.188 0.000 2.466 282 C HA 0.129 4.589 4.460 -0.000 0.000 0.278 282 C C 3.144 178.077 174.990 -0.095 0.000 1.288 282 C CA 1.114 60.086 59.018 -0.077 0.000 1.722 282 C CB -1.612 26.149 27.740 0.035 0.000 2.017 282 C HN 0.241 nan 8.230 nan 0.000 0.488 283 A N 0.200 122.934 122.820 -0.145 0.000 1.930 283 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 283 A C 2.017 179.486 177.584 -0.193 0.000 1.175 283 A CA 1.491 53.409 52.037 -0.198 0.000 0.627 283 A CB -0.607 18.280 19.000 -0.188 0.000 0.815 283 A HN 0.490 nan 8.150 nan 0.000 0.443 284 L N 0.452 121.578 121.223 -0.162 0.000 1.994 284 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 284 L C 1.991 178.749 176.870 -0.186 0.000 1.071 284 L CA 2.870 57.613 54.840 -0.161 0.000 0.745 284 L CB -0.779 41.238 42.059 -0.071 0.000 0.892 284 L HN 0.478 nan 8.230 nan 0.000 0.431 285 D N -0.700 119.615 120.400 -0.142 0.000 2.104 285 D HA -0.293 4.347 4.640 -0.000 0.000 0.194 285 D C 2.136 178.351 176.300 -0.142 0.000 0.994 285 D CA 1.705 55.634 54.000 -0.119 0.000 0.830 285 D CB -0.129 40.621 40.800 -0.083 0.000 0.959 285 D HN 0.577 nan 8.370 nan 0.000 0.452 286 E N -0.683 119.429 120.200 -0.147 0.000 2.058 286 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 286 E C 1.936 178.410 176.600 -0.211 0.000 0.997 286 E CA 1.228 57.535 56.400 -0.155 0.000 0.801 286 E CB -0.235 29.370 29.700 -0.158 0.000 0.746 286 E HN 0.354 nan 8.360 nan 0.000 0.450 287 A N 0.172 122.820 122.820 -0.287 0.000 1.968 287 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 287 A C 2.317 179.670 177.584 -0.386 0.000 1.169 287 A CA 0.938 52.732 52.037 -0.405 0.000 0.638 287 A CB -0.260 18.399 19.000 -0.569 0.000 0.812 287 A HN 0.217 nan 8.150 nan 0.000 0.446 288 V N 0.035 119.749 119.914 -0.333 0.000 2.307 288 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 288 V C 2.571 178.554 176.094 -0.185 0.000 1.045 288 V CA 2.115 64.242 62.300 -0.288 0.000 1.024 288 V CB -0.701 30.964 31.823 -0.263 0.000 0.651 288 V HN 0.519 nan 8.190 nan 0.000 0.449 289 R N 0.807 121.216 120.500 -0.153 0.000 2.189 289 R HA -0.093 4.247 4.340 -0.000 0.000 0.218 289 R C 1.499 177.741 176.300 -0.096 0.000 1.074 289 R CA 1.389 57.426 56.100 -0.104 0.000 0.991 289 R CB -0.240 30.009 30.300 -0.085 0.000 0.883 289 R HN 0.770 nan 8.270 nan 0.000 0.457 290 D N -1.470 118.857 120.400 -0.122 0.000 2.340 290 D HA 0.091 4.731 4.640 -0.000 0.000 0.217 290 D C 0.976 177.219 176.300 -0.097 0.000 1.081 290 D CA 0.492 54.432 54.000 -0.100 0.000 0.842 290 D CB 0.554 41.292 40.800 -0.103 0.000 0.934 290 D HN 0.168 nan 8.370 nan 0.000 0.511 291 G N 0.602 109.334 108.800 -0.112 0.000 2.157 291 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.248 291 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.248 291 G C 1.227 176.074 174.900 -0.087 0.000 0.979 291 G CA 0.282 45.333 45.100 -0.082 0.000 0.650 291 G HN 0.388 nan 8.290 nan 0.000 0.529 292 R N -0.355 120.031 120.500 -0.190 0.000 2.066 292 R HA 0.160 4.500 4.340 -0.000 0.000 0.232 292 R C 1.260 177.382 176.300 -0.298 0.000 1.131 292 R CA 1.123 57.061 56.100 -0.271 0.000 0.955 292 R CB -0.072 29.845 30.300 -0.638 0.000 0.851 292 R HN 0.497 nan 8.270 nan 0.000 0.432 293 I N 2.423 122.717 120.570 -0.461 0.000 2.322 293 I HA 0.054 4.224 4.170 -0.000 0.000 0.292 293 I C -0.350 175.687 176.117 -0.133 0.000 1.060 293 I CA 0.064 61.153 61.300 -0.351 0.000 1.309 293 I CB 0.951 38.593 38.000 -0.597 0.000 1.415 293 I HN -0.013 nan 8.210 nan 0.000 0.492 294 K N 7.356 127.788 120.400 0.053 0.000 2.118 294 K HA 0.487 4.807 4.320 -0.000 0.000 0.254 294 K C -2.475 174.191 176.600 0.109 0.000 0.961 294 K CA -1.712 54.618 56.287 0.071 0.000 0.876 294 K CB 0.689 33.252 32.500 0.106 0.000 1.077 294 K HN 0.189 nan 8.250 nan 0.000 0.440 295 P HA -0.036 nan 4.420 nan 0.000 0.264 295 P C 0.460 177.830 177.300 0.117 0.000 1.183 295 P CA 0.924 64.100 63.100 0.125 0.000 0.763 295 P CB 0.508 32.260 31.700 0.087 0.000 0.807 296 G N 1.354 110.232 108.800 0.128 0.000 2.195 296 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 296 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 296 G C 0.082 175.049 174.900 0.112 0.000 0.984 296 G CA -0.338 44.819 45.100 0.095 0.000 0.633 296 G HN 0.574 nan 8.290 nan 0.000 0.525 297 Q N -0.259 119.644 119.800 0.171 0.000 2.259 297 Q HA 0.626 4.966 4.340 -0.000 0.000 0.249 297 Q C 0.217 176.351 176.000 0.224 0.000 0.914 297 Q CA -0.540 55.375 55.803 0.187 0.000 0.904 297 Q CB 1.665 30.551 28.738 0.246 0.000 1.213 297 Q HN 0.345 nan 8.270 nan 0.000 0.428 298 L N 2.867 124.189 121.223 0.164 0.000 2.313 298 L HA 0.306 4.646 4.340 -0.000 0.000 0.282 298 L C -0.925 176.081 176.870 0.226 0.000 1.092 298 L CA -0.458 54.478 54.840 0.161 0.000 0.831 298 L CB 0.851 42.962 42.059 0.088 0.000 1.159 298 L HN 0.348 nan 8.230 nan 0.000 0.442 299 V N 5.447 125.530 119.914 0.282 0.000 2.531 299 V HA 0.349 4.469 4.120 -0.000 0.000 0.301 299 V C -0.528 175.716 176.094 0.249 0.000 1.034 299 V CA -0.666 61.828 62.300 0.323 0.000 0.865 299 V CB 2.178 34.270 31.823 0.449 0.000 0.995 299 V HN 0.443 nan 8.190 nan 0.000 0.424 300 L N 6.740 128.090 121.223 0.211 0.000 2.294 300 L HA 0.622 4.962 4.340 -0.000 0.000 0.283 300 L C -0.646 176.332 176.870 0.180 0.000 1.015 300 L CA 0.073 55.016 54.840 0.172 0.000 0.831 300 L CB 1.028 43.162 42.059 0.126 0.000 1.217 300 L HN 0.542 nan 8.230 nan 0.000 0.420 301 L N 4.737 126.079 121.223 0.197 0.000 2.350 301 L HA 0.671 5.011 4.340 -0.000 0.000 0.275 301 L C -0.343 176.646 176.870 0.199 0.000 1.099 301 L CA -0.589 54.374 54.840 0.206 0.000 0.808 301 L CB 1.145 43.357 42.059 0.254 0.000 1.149 301 L HN 0.698 nan 8.230 nan 0.000 0.442 302 E N 1.823 122.142 120.200 0.199 0.000 2.366 302 E HA 0.877 5.227 4.350 -0.000 0.000 0.278 302 E C -1.490 175.255 176.600 0.242 0.000 0.923 302 E CA -0.950 55.577 56.400 0.212 0.000 0.761 302 E CB 2.215 32.019 29.700 0.173 0.000 1.231 302 E HN 0.676 nan 8.360 nan 0.000 0.443 303 A N 1.711 124.695 122.820 0.273 0.000 2.589 303 A HA 0.741 5.061 4.320 -0.000 0.000 0.296 303 A C -2.043 175.714 177.584 0.289 0.000 1.062 303 A CA -0.829 51.364 52.037 0.259 0.000 0.686 303 A CB 1.161 20.296 19.000 0.224 0.000 1.282 303 A HN 0.656 nan 8.150 nan 0.000 0.404 304 F N 1.009 120.951 119.950 -0.014 0.000 2.565 304 F HA 0.792 5.319 4.527 -0.000 0.000 0.313 304 F C 0.239 175.950 175.800 -0.148 0.000 1.091 304 F CA 0.453 58.441 58.000 -0.019 0.000 0.915 304 F CB 2.165 41.082 39.000 -0.139 0.000 1.208 304 F HN 1.061 nan 8.300 nan 0.000 0.453 305 G N 2.098 110.465 108.800 -0.722 0.000 2.682 305 G HA2 0.475 4.435 3.960 -0.000 0.000 0.290 305 G HA3 0.475 4.435 3.960 -0.000 0.000 0.290 305 G C -0.706 173.959 174.900 -0.392 0.000 1.425 305 G CA -0.442 44.402 45.100 -0.428 0.000 0.807 305 G HN 0.996 nan 8.290 nan 0.000 0.482 306 G N -1.676 107.096 108.800 -0.046 0.000 2.562 306 G HA2 0.466 4.426 3.960 -0.000 0.000 0.233 306 G HA3 0.466 4.426 3.960 -0.000 0.000 0.233 306 G C 1.353 176.333 174.900 0.133 0.000 1.266 306 G CA 1.240 46.427 45.100 0.144 0.000 0.852 306 G HN 2.210 nan 8.290 nan 0.000 0.581 307 G N 0.208 109.143 108.800 0.225 0.000 2.268 307 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.240 307 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.240 307 G C 0.561 175.661 174.900 0.332 0.000 1.010 307 G CA 0.376 45.578 45.100 0.170 0.000 0.618 307 G HN 1.775 nan 8.290 nan 0.000 0.516 308 F N 0.596 120.566 119.950 0.033 0.000 2.267 308 F HA -0.077 4.449 4.527 -0.000 0.000 0.352 308 F C 0.873 176.788 175.800 0.193 0.000 1.111 308 F CA 0.864 58.907 58.000 0.071 0.000 1.207 308 F CB -2.260 36.964 39.000 0.373 0.000 1.743 308 F HN 1.079 nan 8.300 nan 0.000 0.776 309 T N 0.078 114.698 114.554 0.110 0.000 2.893 309 T HA 0.867 5.217 4.350 -0.000 0.000 0.291 309 T C -0.756 174.086 174.700 0.236 0.000 1.028 309 T CA -0.728 61.417 62.100 0.074 0.000 0.995 309 T CB 2.949 71.721 68.868 -0.160 0.000 1.051 309 T HN 0.858 nan 8.240 nan 0.000 0.470 310 W N 0.013 121.427 121.300 0.189 0.000 3.213 310 W HA 0.817 5.477 4.660 -0.000 0.000 0.318 310 W C -0.761 175.944 176.519 0.309 0.000 1.248 310 W CA -1.295 56.184 57.345 0.224 0.000 1.187 310 W CB 1.066 30.697 29.460 0.286 0.000 1.403 310 W HN 1.038 nan 8.180 nan 0.000 0.556 311 G N 0.783 109.826 108.800 0.404 0.000 2.698 311 G HA2 0.659 4.619 3.960 -0.000 0.000 0.293 311 G HA3 0.659 4.619 3.960 -0.000 0.000 0.293 311 G C -1.472 173.579 174.900 0.251 0.000 1.437 311 G CA -0.460 44.772 45.100 0.221 0.000 0.852 311 G HN 1.217 nan 8.290 nan 0.000 0.499 312 S N -1.155 114.667 115.700 0.203 0.000 2.618 312 S HA 0.937 5.407 4.470 -0.000 0.000 0.277 312 S C -0.658 174.059 174.600 0.195 0.000 1.138 312 S CA -0.200 58.126 58.200 0.210 0.000 0.844 312 S CB 2.082 65.400 63.200 0.196 0.000 1.127 312 S HN 2.353 nan 8.310 nan 0.000 0.474 313 A N 0.888 123.822 122.820 0.190 0.000 2.437 313 A HA 0.693 5.013 4.320 -0.000 0.000 0.293 313 A C -1.546 176.136 177.584 0.163 0.000 1.038 313 A CA -0.548 51.588 52.037 0.164 0.000 0.708 313 A CB 1.302 20.379 19.000 0.129 0.000 1.251 313 A HN 1.110 nan 8.150 nan 0.000 0.409 314 L N 3.411 124.725 121.223 0.152 0.000 2.265 314 L HA 0.729 5.069 4.340 -0.000 0.000 0.289 314 L C -0.990 175.928 176.870 0.080 0.000 1.033 314 L CA -0.086 54.828 54.840 0.124 0.000 0.814 314 L CB 1.386 43.518 42.059 0.122 0.000 1.203 314 L HN 0.471 nan 8.230 nan 0.000 0.423 315 V N 5.156 125.118 119.914 0.081 0.000 2.638 315 V HA 0.533 4.653 4.120 -0.000 0.000 0.306 315 V C -0.293 175.798 176.094 -0.005 0.000 1.052 315 V CA -0.822 61.462 62.300 -0.027 0.000 0.885 315 V CB 1.777 33.532 31.823 -0.113 0.000 0.999 315 V HN 0.722 nan 8.190 nan 0.000 0.424 316 R N 3.126 123.573 120.500 -0.088 0.000 2.229 316 R HA 0.606 4.946 4.340 -0.000 0.000 0.328 316 R C -1.117 175.117 176.300 -0.111 0.000 1.009 316 R CA -0.215 55.873 56.100 -0.019 0.000 0.864 316 R CB 0.593 30.876 30.300 -0.028 0.000 1.085 316 R HN 0.538 nan 8.270 nan 0.000 0.453 317 F N 0.000 119.981 119.950 0.052 0.000 2.286 317 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 317 F CA 0.000 58.029 58.000 0.049 0.000 1.383 317 F CB 0.000 39.034 39.000 0.057 0.000 1.145 317 F HN 0.000 nan 8.300 nan 0.000 0.574