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 3h3a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFRDVSKL LVERVDPKIL NLFRLLGKFG DEVNMPVYVV GGFVRDLLLG DATA SEQUENCE IKNLDIDIVV EGNALEFAEY AKRFLPGKLV KHDKFMTASL FLKGGLRIDI DATA SEQUENCE ATAXXXXXXX XXXXXXXEMS TIKKDLYRRD FTINAMAIKL NPKDFGLLID DATA SEQUENCE FFGGYRDLKE GVIRVLHTLS FVDDPTRILR AIRFEQRFDF RIEETTERLL DATA SEQUENCE KQAVEEGYLE RTTGPRLRQE LEKILEEKNP LKSIRRMAQF DVIKHLFPKT DATA SEQUENCE YYTPSMDEKM ENLFRNIPWV EENFGEVDRF YAVLHVFLEF YDDESWKEVR DATA SEQUENCE DRYSLRRNLI NEIRHVEKSA PALLEMLSER VPASFVYPLV KGVSNETICH DATA SEQUENCE FLAYLSGEKE GLFKSYLLKI KNTKLEKING EYLIRKGITS GKIIGEVLEK DATA SEQUENCE ILMKKLDGDT RDEEEILEEV LASLETEGKL A 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 0.000 176.235 176.300 -0.109 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 Q N 1.634 121.354 119.800 -0.134 0.000 2.296 2 Q HA 0.342 4.681 4.340 -0.002 0.000 0.262 2 Q C 0.105 175.921 176.000 -0.306 0.000 0.981 2 Q CA 0.028 55.722 55.803 -0.182 0.000 0.905 2 Q CB 0.702 29.336 28.738 -0.174 0.000 1.186 2 Q HN 0.606 nan 8.270 nan 0.000 0.399 3 I N 3.265 123.559 120.570 -0.459 0.000 3.035 3 I HA 0.057 4.226 4.170 -0.002 0.000 0.271 3 I C -0.100 175.447 176.117 -0.949 0.000 1.190 3 I CA 0.223 61.010 61.300 -0.855 0.000 1.472 3 I CB 0.330 37.559 38.000 -1.285 0.000 1.116 3 I HN 0.455 nan 8.210 nan 0.000 0.443 4 F N 0.368 120.165 119.950 -0.255 0.000 2.522 4 F HA 0.659 5.184 4.527 -0.003 0.000 0.324 4 F C 0.183 175.853 175.800 -0.216 0.000 1.077 4 F CA -0.757 57.105 58.000 -0.230 0.000 0.944 4 F CB 1.603 40.495 39.000 -0.179 0.000 1.175 4 F HN -0.259 nan 8.300 nan 0.000 0.468 5 R N 0.540 121.038 120.500 -0.005 0.000 2.643 5 R HA 0.171 4.510 4.340 -0.002 0.000 0.269 5 R C -1.925 174.338 176.300 -0.060 0.000 1.037 5 R CA -0.769 55.274 56.100 -0.095 0.000 0.894 5 R CB 1.831 31.988 30.300 -0.238 0.000 1.238 5 R HN 0.626 nan 8.270 nan 0.000 0.459 6 D N 3.406 123.771 120.400 -0.057 0.000 2.563 6 D HA 0.046 4.684 4.640 -0.002 0.000 0.222 6 D C 0.856 177.137 176.300 -0.033 0.000 1.145 6 D CA -0.077 53.899 54.000 -0.040 0.000 1.001 6 D CB 0.925 41.708 40.800 -0.028 0.000 1.049 6 D HN 0.379 nan 8.370 nan 0.000 0.515 7 V N 1.231 121.119 119.914 -0.043 0.000 3.623 7 V HA -0.012 4.106 4.120 -0.002 0.000 0.274 7 V C 1.926 178.003 176.094 -0.028 0.000 1.244 7 V CA 0.682 62.963 62.300 -0.032 0.000 1.182 7 V CB -0.307 31.491 31.823 -0.041 0.000 0.925 7 V HN 0.301 nan 8.190 nan 0.000 0.462 8 S N 2.122 117.816 115.700 -0.011 0.000 2.374 8 S HA -0.260 4.208 4.470 -0.002 0.000 0.227 8 S C 2.056 176.711 174.600 0.092 0.000 1.037 8 S CA 2.274 60.511 58.200 0.062 0.000 1.024 8 S CB -0.258 63.011 63.200 0.114 0.000 0.861 8 S HN 0.892 nan 8.310 nan 0.000 0.456 9 K N 0.520 120.953 120.400 0.055 0.000 2.026 9 K HA -0.069 4.249 4.320 -0.002 0.000 0.208 9 K C 2.141 178.770 176.600 0.049 0.000 1.048 9 K CA 1.170 57.487 56.287 0.050 0.000 0.929 9 K CB -0.842 31.676 32.500 0.031 0.000 0.713 9 K HN 0.366 nan 8.250 nan 0.000 0.439 10 L N 1.992 123.234 121.223 0.032 0.000 2.127 10 L HA -0.087 4.252 4.340 -0.002 0.000 0.211 10 L C 2.184 179.076 176.870 0.037 0.000 1.089 10 L CA 1.261 56.115 54.840 0.023 0.000 0.757 10 L CB -0.422 41.639 42.059 0.003 0.000 0.899 10 L HN 0.153 nan 8.230 nan 0.000 0.434 11 L N -1.415 119.837 121.223 0.050 0.000 1.970 11 L HA -0.220 4.119 4.340 -0.002 0.000 0.212 11 L C 2.616 179.571 176.870 0.143 0.000 1.071 11 L CA 1.751 56.647 54.840 0.093 0.000 0.751 11 L CB -0.838 41.277 42.059 0.093 0.000 0.889 11 L HN 0.363 nan 8.230 nan 0.000 0.432 12 V N -1.977 118.023 119.914 0.143 0.000 2.515 12 V HA -0.213 3.906 4.120 -0.002 0.000 0.250 12 V C 2.062 178.211 176.094 0.092 0.000 1.058 12 V CA 1.631 64.007 62.300 0.126 0.000 1.064 12 V CB -0.464 31.419 31.823 0.099 0.000 0.675 12 V HN 0.493 nan 8.190 nan 0.000 0.461 13 E N 0.299 120.542 120.200 0.073 0.000 2.031 13 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 13 E C 2.406 179.041 176.600 0.058 0.000 0.994 13 E CA 1.706 58.138 56.400 0.054 0.000 0.800 13 E CB -0.126 29.598 29.700 0.039 0.000 0.752 13 E HN 0.513 nan 8.360 nan 0.000 0.447 14 R N 0.578 121.114 120.500 0.060 0.000 2.048 14 R HA 0.039 4.378 4.340 -0.002 0.000 0.224 14 R C 0.604 176.966 176.300 0.103 0.000 1.163 14 R CA 0.261 56.396 56.100 0.058 0.000 0.956 14 R CB -0.230 30.083 30.300 0.023 0.000 0.849 14 R HN -0.064 nan 8.270 nan 0.000 0.435 15 V N 3.167 123.177 119.914 0.160 0.000 2.540 15 V HA -0.080 4.039 4.120 -0.002 0.000 0.297 15 V C 0.310 176.522 176.094 0.197 0.000 1.024 15 V CA -0.223 62.229 62.300 0.254 0.000 1.105 15 V CB 0.453 32.520 31.823 0.407 0.000 0.938 15 V HN 0.375 nan 8.190 nan 0.000 0.482 16 D N 7.067 127.571 120.400 0.172 0.000 2.548 16 D HA -0.042 4.597 4.640 -0.002 0.000 0.231 16 D C -1.544 174.822 176.300 0.111 0.000 1.142 16 D CA -0.861 53.210 54.000 0.118 0.000 0.866 16 D CB 1.605 42.464 40.800 0.098 0.000 1.190 16 D HN 0.240 nan 8.370 nan 0.000 0.469 17 P HA -0.122 nan 4.420 nan 0.000 0.215 17 P C 1.303 178.628 177.300 0.042 0.000 1.157 17 P CA 1.374 64.512 63.100 0.063 0.000 0.868 17 P CB 0.148 31.873 31.700 0.042 0.000 0.788 18 K N -0.468 119.948 120.400 0.026 0.000 2.103 18 K HA -0.143 4.176 4.320 -0.002 0.000 0.207 18 K C 1.929 178.507 176.600 -0.036 0.000 1.048 18 K CA 1.329 57.615 56.287 -0.001 0.000 0.930 18 K CB -0.511 31.990 32.500 0.001 0.000 0.716 18 K HN 0.106 nan 8.250 nan 0.000 0.444 19 I N 0.541 121.092 120.570 -0.032 0.000 2.233 19 I HA -0.262 3.906 4.170 -0.002 0.000 0.243 19 I C 2.291 178.340 176.117 -0.114 0.000 1.093 19 I CA 0.732 61.946 61.300 -0.144 0.000 1.380 19 I CB -0.315 37.632 38.000 -0.088 0.000 1.067 19 I HN 0.129 nan 8.210 nan 0.000 0.413 20 L N 1.039 122.347 121.223 0.142 0.000 2.010 20 L HA -0.331 4.007 4.340 -0.002 0.000 0.219 20 L C 2.222 179.183 176.870 0.153 0.000 1.077 20 L CA 2.270 57.288 54.840 0.296 0.000 0.773 20 L CB -0.686 41.513 42.059 0.233 0.000 0.892 20 L HN 0.394 nan 8.230 nan 0.000 0.436 21 N N -0.751 117.969 118.700 0.034 0.000 2.272 21 N HA -0.219 4.519 4.740 -0.002 0.000 0.185 21 N C 1.757 177.227 175.510 -0.067 0.000 1.014 21 N CA 0.805 53.841 53.050 -0.023 0.000 0.870 21 N CB -0.032 38.437 38.487 -0.029 0.000 0.975 21 N HN 0.239 nan 8.380 nan 0.000 0.433 22 L N -0.583 120.564 121.223 -0.127 0.000 2.023 22 L HA -0.084 4.254 4.340 -0.002 0.000 0.205 22 L C 1.515 178.286 176.870 -0.166 0.000 1.073 22 L CA 1.129 55.844 54.840 -0.208 0.000 0.745 22 L CB -0.294 41.553 42.059 -0.352 0.000 0.900 22 L HN 0.098 nan 8.230 nan 0.000 0.435 23 F N -0.022 119.936 119.950 0.013 0.000 2.091 23 F HA -0.255 4.271 4.527 -0.002 0.000 0.299 23 F C 2.686 178.564 175.800 0.130 0.000 1.103 23 F CA 1.385 59.429 58.000 0.072 0.000 1.228 23 F CB -0.804 38.272 39.000 0.127 0.000 0.984 23 F HN -0.066 nan 8.300 nan 0.000 0.477 24 R N 0.075 120.741 120.500 0.277 0.000 2.096 24 R HA -0.184 4.155 4.340 -0.002 0.000 0.240 24 R C 2.300 178.524 176.300 -0.127 0.000 1.139 24 R CA 1.619 57.724 56.100 0.008 0.000 0.952 24 R CB -0.840 29.365 30.300 -0.159 0.000 0.854 24 R HN 0.321 nan 8.270 nan 0.000 0.436 25 L N 0.400 121.484 121.223 -0.231 0.000 2.027 25 L HA -0.175 4.163 4.340 -0.002 0.000 0.206 25 L C 2.389 178.699 176.870 -0.934 0.000 1.074 25 L CA 1.083 55.576 54.840 -0.578 0.000 0.745 25 L CB -0.289 41.473 42.059 -0.494 0.000 0.898 25 L HN 0.222 nan 8.230 nan 0.000 0.433 26 L N -0.670 120.289 121.223 -0.440 0.000 2.079 26 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 26 L C 2.565 179.474 176.870 0.066 0.000 1.081 26 L CA 1.405 56.198 54.840 -0.078 0.000 0.752 26 L CB -1.002 41.170 42.059 0.188 0.000 0.896 26 L HN 0.340 nan 8.230 nan 0.000 0.433 27 G N -0.649 108.158 108.800 0.012 0.000 2.433 27 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.216 27 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.216 27 G C 1.711 176.618 174.900 0.013 0.000 1.186 27 G CA 0.349 45.480 45.100 0.052 0.000 0.779 27 G HN 0.068 nan 8.290 nan 0.000 0.543 28 K N 0.550 120.891 120.400 -0.098 0.000 2.032 28 K HA -0.045 4.274 4.320 -0.002 0.000 0.209 28 K C 2.311 178.968 176.600 0.094 0.000 1.048 28 K CA 1.078 57.327 56.287 -0.063 0.000 0.927 28 K CB -0.711 31.704 32.500 -0.141 0.000 0.712 28 K HN 0.507 nan 8.250 nan 0.000 0.441 29 F N 0.181 120.187 119.950 0.094 0.000 2.161 29 F HA -0.193 4.333 4.527 -0.002 0.000 0.300 29 F C 2.447 178.340 175.800 0.154 0.000 1.089 29 F CA 0.414 58.489 58.000 0.125 0.000 1.282 29 F CB -0.632 38.455 39.000 0.145 0.000 1.010 29 F HN 0.214 nan 8.300 nan 0.000 0.485 30 G N 0.486 109.560 108.800 0.456 0.000 2.514 30 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.217 30 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.217 30 G C 1.174 176.139 174.900 0.107 0.000 1.198 30 G CA 1.492 46.762 45.100 0.284 0.000 0.780 30 G HN 0.205 nan 8.290 nan 0.000 0.565 31 D N 0.700 121.136 120.400 0.061 0.000 2.116 31 D HA -0.083 4.555 4.640 -0.002 0.000 0.193 31 D C 2.521 178.819 176.300 -0.003 0.000 0.998 31 D CA 1.157 55.166 54.000 0.016 0.000 0.836 31 D CB -0.377 40.428 40.800 0.008 0.000 0.951 31 D HN 0.531 nan 8.370 nan 0.000 0.449 32 E N -0.107 120.094 120.200 0.002 0.000 2.130 32 E HA -0.145 4.204 4.350 -0.002 0.000 0.196 32 E C 1.855 178.342 176.600 -0.188 0.000 0.998 32 E CA 1.243 57.604 56.400 -0.066 0.000 0.806 32 E CB 0.090 29.779 29.700 -0.018 0.000 0.738 32 E HN 0.324 nan 8.360 nan 0.000 0.459 33 V N -1.950 117.827 119.914 -0.229 0.000 3.376 33 V HA 0.194 4.313 4.120 -0.002 0.000 0.313 33 V C 0.455 176.514 176.094 -0.059 0.000 1.393 33 V CA -0.067 62.110 62.300 -0.205 0.000 1.125 33 V CB -0.385 31.265 31.823 -0.287 0.000 1.037 33 V HN 0.358 nan 8.190 nan 0.000 0.440 34 N N 0.704 119.385 118.700 -0.031 0.000 2.758 34 N HA -0.175 4.563 4.740 -0.002 0.000 0.248 34 N C -0.374 175.137 175.510 0.001 0.000 1.076 34 N CA 0.686 53.729 53.050 -0.011 0.000 0.696 34 N CB -0.735 37.746 38.487 -0.010 0.000 0.979 34 N HN 0.684 nan 8.380 nan 0.000 0.550 35 M N 0.711 120.314 119.600 0.005 0.000 2.197 35 M HA 0.386 4.865 4.480 -0.002 0.000 0.301 35 M C -2.529 173.722 176.300 -0.082 0.000 0.987 35 M CA -1.628 53.660 55.300 -0.020 0.000 0.921 35 M CB 2.041 34.633 32.600 -0.014 0.000 1.569 35 M HN -0.117 nan 8.290 nan 0.000 0.431 36 P HA 0.055 nan 4.420 nan 0.000 0.264 36 P C -1.050 176.025 177.300 -0.375 0.000 1.183 36 P CA -0.082 62.881 63.100 -0.228 0.000 0.763 36 P CB 0.433 32.091 31.700 -0.069 0.000 0.807 37 V N 5.110 124.688 119.914 -0.561 0.000 2.487 37 V HA 0.423 4.542 4.120 -0.002 0.000 0.298 37 V C -0.702 175.047 176.094 -0.575 0.000 1.028 37 V CA -0.414 61.609 62.300 -0.461 0.000 0.860 37 V CB 1.060 32.719 31.823 -0.274 0.000 0.991 37 V HN 0.394 nan 8.190 nan 0.000 0.427 38 Y N 2.665 122.917 120.300 -0.079 0.000 2.462 38 Y HA 0.681 5.230 4.550 -0.003 0.000 0.346 38 Y C 0.000 175.880 175.900 -0.034 0.000 0.976 38 Y CA -1.088 56.980 58.100 -0.054 0.000 1.044 38 Y CB 2.159 40.599 38.460 -0.033 0.000 1.230 38 Y HN 0.495 nan 8.280 nan 0.000 0.455 39 V N 4.560 124.535 119.914 0.100 0.000 2.539 39 V HA 0.917 5.035 4.120 -0.002 0.000 0.292 39 V C -0.765 175.388 176.094 0.097 0.000 1.045 39 V CA -0.385 61.960 62.300 0.075 0.000 0.945 39 V CB 1.087 32.882 31.823 -0.048 0.000 0.993 39 V HN 0.784 nan 8.190 nan 0.000 0.464 40 V N 3.265 123.245 119.914 0.111 0.000 3.182 40 V HA 1.089 5.207 4.120 -0.002 0.000 0.308 40 V C 0.573 176.740 176.094 0.121 0.000 1.240 40 V CA 0.117 62.479 62.300 0.103 0.000 1.063 40 V CB 0.816 32.683 31.823 0.074 0.000 1.076 40 V HN 2.397 nan 8.190 nan 0.000 0.446 41 G N 1.115 109.974 108.800 0.098 0.000 2.514 41 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.265 41 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.265 41 G C 0.962 175.922 174.900 0.100 0.000 1.150 41 G CA 0.524 45.682 45.100 0.096 0.000 0.959 41 G HN 2.298 nan 8.290 nan 0.000 0.556 42 G N -0.568 108.306 108.800 0.122 0.000 2.534 42 G HA2 0.252 4.210 3.960 -0.002 0.000 0.217 42 G HA3 0.252 4.210 3.960 -0.002 0.000 0.217 42 G C 1.539 176.506 174.900 0.111 0.000 1.128 42 G CA 1.557 46.718 45.100 0.101 0.000 0.784 42 G HN 0.718 nan 8.290 nan 0.000 0.542 43 F N 1.259 121.233 119.950 0.040 0.000 2.098 43 F HA -0.043 4.483 4.527 -0.002 0.000 0.294 43 F C 2.646 178.441 175.800 -0.008 0.000 1.107 43 F CA 1.295 59.318 58.000 0.039 0.000 1.234 43 F CB -0.294 38.754 39.000 0.079 0.000 1.002 43 F HN -0.008 nan 8.300 nan 0.000 0.472 44 V N 1.728 121.713 119.914 0.118 0.000 2.233 44 V HA -0.421 3.698 4.120 -0.002 0.000 0.252 44 V C 2.624 178.629 176.094 -0.148 0.000 1.063 44 V CA 2.530 64.817 62.300 -0.022 0.000 1.032 44 V CB -1.066 30.773 31.823 0.026 0.000 0.645 44 V HN 0.395 nan 8.190 nan 0.000 0.446 45 R N -0.134 120.294 120.500 -0.120 0.000 2.112 45 R HA -0.256 4.083 4.340 -0.002 0.000 0.242 45 R C 2.098 178.256 176.300 -0.236 0.000 1.137 45 R CA 2.578 58.566 56.100 -0.188 0.000 0.944 45 R CB -0.534 29.641 30.300 -0.209 0.000 0.857 45 R HN 0.561 nan 8.270 nan 0.000 0.435 46 D N 0.423 120.685 120.400 -0.230 0.000 2.117 46 D HA -0.150 4.489 4.640 -0.002 0.000 0.198 46 D C 1.893 178.026 176.300 -0.278 0.000 0.982 46 D CA 0.942 54.816 54.000 -0.211 0.000 0.828 46 D CB -0.338 40.381 40.800 -0.135 0.000 0.967 46 D HN 0.200 nan 8.370 nan 0.000 0.464 47 L N 0.616 121.553 121.223 -0.476 0.000 2.043 47 L HA -0.177 4.161 4.340 -0.002 0.000 0.212 47 L C 2.072 178.803 176.870 -0.231 0.000 1.075 47 L CA 1.535 56.116 54.840 -0.430 0.000 0.752 47 L CB -0.470 41.227 42.059 -0.603 0.000 0.891 47 L HN 0.035 nan 8.230 nan 0.000 0.432 48 L N -1.091 120.005 121.223 -0.211 0.000 2.093 48 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 48 L C 2.125 178.906 176.870 -0.148 0.000 1.085 48 L CA 1.049 55.794 54.840 -0.158 0.000 0.755 48 L CB -0.321 41.635 42.059 -0.172 0.000 0.904 48 L HN 0.324 nan 8.230 nan 0.000 0.435 49 L N -0.699 120.434 121.223 -0.150 0.000 2.592 49 L HA 0.192 4.530 4.340 -0.002 0.000 0.227 49 L C 1.470 178.303 176.870 -0.062 0.000 1.127 49 L CA 0.408 55.188 54.840 -0.100 0.000 0.884 49 L CB -0.334 41.665 42.059 -0.100 0.000 1.065 49 L HN 0.418 nan 8.230 nan 0.000 0.457 50 G N 0.959 109.712 108.800 -0.078 0.000 2.166 50 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.260 50 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.260 50 G C 0.306 175.186 174.900 -0.034 0.000 0.986 50 G CA 0.042 45.112 45.100 -0.051 0.000 0.683 50 G HN 0.340 nan 8.290 nan 0.000 0.527 51 I N 0.730 121.276 120.570 -0.039 0.000 2.395 51 I HA 0.222 4.390 4.170 -0.002 0.000 0.289 51 I C 0.962 177.069 176.117 -0.016 0.000 1.023 51 I CA -0.706 60.591 61.300 -0.004 0.000 1.350 51 I CB 1.108 39.131 38.000 0.039 0.000 1.409 51 I HN -0.111 nan 8.210 nan 0.000 0.507 52 K N 5.149 125.558 120.400 0.015 0.000 2.401 52 K HA 0.109 4.428 4.320 -0.002 0.000 0.278 52 K C -0.697 175.941 176.600 0.062 0.000 1.018 52 K CA 0.211 56.520 56.287 0.037 0.000 0.981 52 K CB 0.536 33.067 32.500 0.051 0.000 0.933 52 K HN 0.521 nan 8.250 nan 0.000 0.477 53 N N 4.341 123.107 118.700 0.111 0.000 2.425 53 N HA 0.155 4.894 4.740 -0.002 0.000 0.289 53 N C -0.147 175.548 175.510 0.308 0.000 1.074 53 N CA -0.476 52.689 53.050 0.191 0.000 0.905 53 N CB 0.946 39.542 38.487 0.181 0.000 1.586 53 N HN 0.362 nan 8.380 nan 0.000 0.490 54 L N 0.600 121.952 121.223 0.216 0.000 2.515 54 L HA 0.272 4.611 4.340 -0.002 0.000 0.223 54 L C -0.302 176.647 176.870 0.132 0.000 1.079 54 L CA 0.443 55.382 54.840 0.166 0.000 0.857 54 L CB -0.205 41.916 42.059 0.104 0.000 1.050 54 L HN 0.548 nan 8.230 nan 0.000 0.476 55 D N 2.090 122.581 120.400 0.153 0.000 2.533 55 D HA 0.002 4.641 4.640 -0.002 0.000 0.236 55 D C 0.729 177.090 176.300 0.102 0.000 1.137 55 D CA 0.692 54.762 54.000 0.116 0.000 0.867 55 D CB 1.094 41.978 40.800 0.140 0.000 1.170 55 D HN 0.233 nan 8.370 nan 0.000 0.474 56 I N -0.781 119.792 120.570 0.006 0.000 2.750 56 I HA 0.276 4.445 4.170 -0.002 0.000 0.279 56 I C -0.481 175.631 176.117 -0.008 0.000 1.206 56 I CA -0.903 60.364 61.300 -0.055 0.000 1.101 56 I CB 0.876 38.762 38.000 -0.191 0.000 1.431 56 I HN -0.143 nan 8.210 nan 0.000 0.551 57 D N 5.213 125.640 120.400 0.046 0.000 2.425 57 D HA 0.461 5.099 4.640 -0.002 0.000 0.247 57 D C -0.541 175.796 176.300 0.062 0.000 1.147 57 D CA 0.520 54.551 54.000 0.052 0.000 0.879 57 D CB 1.228 42.076 40.800 0.080 0.000 1.179 57 D HN 0.561 nan 8.370 nan 0.000 0.456 58 I N 3.107 123.706 120.570 0.049 0.000 2.569 58 I HA 0.255 4.424 4.170 -0.002 0.000 0.290 58 I C -0.795 175.345 176.117 0.039 0.000 1.088 58 I CA -0.989 60.346 61.300 0.057 0.000 1.047 58 I CB 2.167 40.204 38.000 0.061 0.000 1.237 58 I HN 0.051 nan 8.210 nan 0.000 0.421 59 V N 6.314 126.264 119.914 0.060 0.000 2.628 59 V HA 0.597 4.716 4.120 -0.002 0.000 0.306 59 V C -0.296 175.830 176.094 0.054 0.000 1.045 59 V CA -0.670 61.664 62.300 0.057 0.000 0.905 59 V CB 2.215 34.082 31.823 0.073 0.000 0.997 59 V HN 0.509 nan 8.190 nan 0.000 0.436 60 V N 1.196 121.099 119.914 -0.019 0.000 2.914 60 V HA 0.662 4.781 4.120 -0.002 0.000 0.314 60 V C -0.498 175.610 176.094 0.023 0.000 1.084 60 V CA -0.859 61.389 62.300 -0.088 0.000 0.963 60 V CB 2.109 33.731 31.823 -0.334 0.000 1.025 60 V HN 0.853 nan 8.190 nan 0.000 0.432 61 E N 1.823 122.054 120.200 0.052 0.000 1.998 61 E HA 0.635 4.984 4.350 -0.002 0.000 0.257 61 E C 0.486 177.102 176.600 0.028 0.000 1.038 61 E CA 0.512 56.950 56.400 0.063 0.000 0.869 61 E CB 0.856 30.622 29.700 0.108 0.000 1.135 61 E HN 1.099 nan 8.360 nan 0.000 0.430 62 G N 3.081 111.897 108.800 0.028 0.000 2.838 62 G HA2 -0.059 3.899 3.960 -0.002 0.000 0.118 62 G HA3 -0.059 3.899 3.960 -0.002 0.000 0.118 62 G C -0.853 174.079 174.900 0.053 0.000 1.028 62 G CA -0.384 44.739 45.100 0.039 0.000 1.360 62 G HN 0.364 nan 8.290 nan 0.000 0.575 63 N N 0.378 119.123 118.700 0.076 0.000 2.578 63 N HA 0.506 5.245 4.740 -0.002 0.000 0.282 63 N C 0.798 176.388 175.510 0.134 0.000 1.119 63 N CA 0.515 53.620 53.050 0.092 0.000 0.948 63 N CB 1.646 40.187 38.487 0.090 0.000 1.546 63 N HN 0.695 nan 8.380 nan 0.000 0.525 64 A N 3.977 126.867 122.820 0.117 0.000 1.940 64 A HA -0.061 4.257 4.320 -0.002 0.000 0.219 64 A C 1.947 179.641 177.584 0.182 0.000 1.176 64 A CA 1.147 53.273 52.037 0.150 0.000 0.631 64 A CB -0.414 18.642 19.000 0.093 0.000 0.814 64 A HN 0.684 nan 8.150 nan 0.000 0.446 65 L N -0.783 120.522 121.223 0.136 0.000 1.976 65 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 65 L C 2.686 179.634 176.870 0.130 0.000 1.071 65 L CA 1.818 56.730 54.840 0.120 0.000 0.746 65 L CB -0.741 41.379 42.059 0.103 0.000 0.890 65 L HN 0.453 nan 8.230 nan 0.000 0.432 66 E N -0.348 119.934 120.200 0.136 0.000 2.058 66 E HA -0.277 4.071 4.350 -0.002 0.000 0.194 66 E C 2.059 178.763 176.600 0.173 0.000 0.997 66 E CA 1.679 58.159 56.400 0.133 0.000 0.801 66 E CB -0.245 29.526 29.700 0.117 0.000 0.746 66 E HN 0.366 nan 8.360 nan 0.000 0.450 67 F N 1.486 121.485 119.950 0.083 0.000 2.102 67 F HA -0.178 4.348 4.527 -0.002 0.000 0.298 67 F C 2.296 178.180 175.800 0.141 0.000 1.105 67 F CA 1.528 59.595 58.000 0.112 0.000 1.239 67 F CB -0.345 38.710 39.000 0.092 0.000 0.991 67 F HN -0.064 nan 8.300 nan 0.000 0.474 68 A N -0.308 122.612 122.820 0.167 0.000 1.940 68 A HA -0.222 4.096 4.320 -0.002 0.000 0.219 68 A C 2.112 179.672 177.584 -0.039 0.000 1.176 68 A CA 2.004 54.075 52.037 0.058 0.000 0.631 68 A CB -0.879 18.186 19.000 0.110 0.000 0.814 68 A HN 0.567 nan 8.150 nan 0.000 0.446 69 E N -1.896 118.299 120.200 -0.008 0.000 2.046 69 E HA -0.129 4.219 4.350 -0.002 0.000 0.190 69 E C 1.783 178.317 176.600 -0.110 0.000 0.982 69 E CA 1.047 57.421 56.400 -0.043 0.000 0.800 69 E CB -0.300 29.398 29.700 -0.003 0.000 0.756 69 E HN 0.702 nan 8.360 nan 0.000 0.449 70 Y N 1.128 121.311 120.300 -0.195 0.000 2.040 70 Y HA -0.361 4.188 4.550 -0.002 0.000 0.275 70 Y C 2.180 177.864 175.900 -0.361 0.000 1.171 70 Y CA 1.989 59.947 58.100 -0.238 0.000 1.123 70 Y CB -0.658 37.674 38.460 -0.214 0.000 0.963 70 Y HN 0.079 nan 8.280 nan 0.000 0.493 71 A N 0.306 122.918 122.820 -0.347 0.000 1.940 71 A HA -0.316 4.003 4.320 -0.002 0.000 0.221 71 A C 2.327 179.744 177.584 -0.277 0.000 1.190 71 A CA 2.265 54.064 52.037 -0.398 0.000 0.647 71 A CB -0.860 18.009 19.000 -0.219 0.000 0.821 71 A HN 0.475 nan 8.150 nan 0.000 0.457 72 K N -0.142 120.116 120.400 -0.236 0.000 2.147 72 K HA -0.152 4.166 4.320 -0.002 0.000 0.205 72 K C 2.085 178.489 176.600 -0.327 0.000 1.049 72 K CA 1.325 57.494 56.287 -0.197 0.000 0.936 72 K CB -0.224 32.193 32.500 -0.139 0.000 0.722 72 K HN 0.638 nan 8.250 nan 0.000 0.446 73 R N -0.849 119.293 120.500 -0.596 0.000 2.193 73 R HA -0.121 4.218 4.340 -0.002 0.000 0.229 73 R C 1.530 177.245 176.300 -0.975 0.000 1.110 73 R CA 1.259 56.820 56.100 -0.898 0.000 0.988 73 R CB -0.183 29.321 30.300 -1.328 0.000 0.871 73 R HN 0.214 nan 8.270 nan 0.000 0.458 74 F N -0.685 119.070 119.950 -0.324 0.000 2.752 74 F HA 0.257 4.783 4.527 -0.002 0.000 0.310 74 F C 0.303 176.068 175.800 -0.058 0.000 1.097 74 F CA -0.637 57.248 58.000 -0.192 0.000 1.238 74 F CB 0.313 39.176 39.000 -0.228 0.000 1.061 74 F HN -0.189 nan 8.300 nan 0.000 0.591 75 L N 3.330 124.600 121.223 0.079 0.000 2.307 75 L HA 0.435 4.773 4.340 -0.002 0.000 0.282 75 L C -2.388 174.485 176.870 0.006 0.000 1.051 75 L CA -2.934 51.954 54.840 0.080 0.000 0.804 75 L CB 0.590 42.717 42.059 0.113 0.000 1.197 75 L HN -0.205 nan 8.230 nan 0.000 0.431 76 P HA 0.484 nan 4.420 nan 0.000 0.292 76 P C -0.331 176.981 177.300 0.019 0.000 1.326 76 P CA -0.051 63.051 63.100 0.004 0.000 0.787 76 P CB 1.498 33.205 31.700 0.012 0.000 0.903 77 G N 2.264 111.074 108.800 0.018 0.000 2.327 77 G HA2 0.118 4.077 3.960 -0.002 0.000 0.291 77 G HA3 0.118 4.077 3.960 -0.002 0.000 0.291 77 G C -1.758 173.182 174.900 0.067 0.000 1.290 77 G CA -0.684 44.448 45.100 0.054 0.000 0.857 77 G HN 0.442 nan 8.290 nan 0.000 0.520 78 K N 0.155 120.635 120.400 0.133 0.000 2.227 78 K HA 0.523 4.842 4.320 -0.002 0.000 0.280 78 K C -1.127 175.592 176.600 0.200 0.000 1.041 78 K CA -0.652 55.720 56.287 0.141 0.000 0.905 78 K CB 1.300 33.872 32.500 0.121 0.000 1.068 78 K HN 0.366 nan 8.250 nan 0.000 0.470 79 L N 5.961 127.261 121.223 0.128 0.000 2.276 79 L HA 0.268 4.607 4.340 -0.002 0.000 0.286 79 L C -1.202 175.763 176.870 0.158 0.000 1.024 79 L CA -0.476 54.440 54.840 0.127 0.000 0.826 79 L CB 1.373 43.467 42.059 0.059 0.000 1.211 79 L HN 0.246 nan 8.230 nan 0.000 0.422 80 V N 5.394 125.451 119.914 0.237 0.000 2.333 80 V HA 0.389 4.507 4.120 -0.002 0.000 0.274 80 V C -0.109 176.170 176.094 0.309 0.000 1.028 80 V CA -0.684 61.787 62.300 0.284 0.000 0.851 80 V CB 0.940 33.035 31.823 0.452 0.000 1.000 80 V HN 0.598 nan 8.190 nan 0.000 0.456 81 K N 3.920 124.479 120.400 0.264 0.000 2.296 81 K HA 0.394 4.713 4.320 -0.002 0.000 0.257 81 K C -0.348 176.457 176.600 0.340 0.000 1.088 81 K CA -0.408 56.024 56.287 0.241 0.000 0.980 81 K CB -0.059 32.529 32.500 0.146 0.000 1.430 81 K HN 0.568 nan 8.250 nan 0.000 0.441 82 H N 1.180 120.295 119.070 0.076 0.000 3.220 82 H HA 0.084 4.639 4.556 -0.002 0.000 0.225 82 H C -0.529 174.969 175.328 0.284 0.000 1.869 82 H CA -0.784 55.315 56.048 0.084 0.000 1.428 82 H CB -1.273 28.400 29.762 -0.150 0.000 1.792 82 H HN 0.453 nan 8.280 nan 0.000 0.595 83 D N 1.213 121.823 120.400 0.350 0.000 2.406 83 D HA 0.021 4.659 4.640 -0.002 0.000 0.234 83 D C 1.277 177.783 176.300 0.343 0.000 1.196 83 D CA 0.530 54.698 54.000 0.281 0.000 0.881 83 D CB 0.615 41.515 40.800 0.167 0.000 1.205 83 D HN 0.214 nan 8.370 nan 0.000 0.453 84 K N -0.066 120.420 120.400 0.144 0.000 3.573 84 K HA -0.186 4.132 4.320 -0.002 0.000 0.280 84 K C -0.018 176.327 176.600 -0.425 0.000 1.257 84 K CA 1.287 57.490 56.287 -0.139 0.000 0.990 84 K CB -1.840 30.509 32.500 -0.253 0.000 1.297 84 K HN 0.551 nan 8.250 nan 0.000 0.488 85 F N -0.322 119.674 119.950 0.077 0.000 2.871 85 F HA 0.430 4.956 4.527 -0.002 0.000 0.344 85 F C 0.896 176.731 175.800 0.058 0.000 1.078 85 F CA -0.130 57.911 58.000 0.070 0.000 1.149 85 F CB 0.286 39.341 39.000 0.093 0.000 1.087 85 F HN -0.132 nan 8.300 nan 0.000 0.557 86 M N 1.826 121.589 119.600 0.271 0.000 2.206 86 M HA -0.188 4.290 4.480 -0.002 0.000 0.197 86 M C -0.628 175.759 176.300 0.145 0.000 0.375 86 M CA 0.763 56.168 55.300 0.174 0.000 0.410 86 M CB -1.783 30.887 32.600 0.117 0.000 1.204 86 M HN 0.195 nan 8.290 nan 0.000 0.932 87 T N -0.312 114.327 114.554 0.143 0.000 2.949 87 T HA 0.922 5.270 4.350 -0.002 0.000 0.287 87 T C -0.003 174.601 174.700 -0.161 0.000 1.034 87 T CA -0.157 61.924 62.100 -0.031 0.000 1.018 87 T CB 2.115 70.910 68.868 -0.122 0.000 1.135 87 T HN 0.551 nan 8.240 nan 0.000 0.532 88 A N 0.453 123.098 122.820 -0.292 0.000 2.599 88 A HA 0.795 5.114 4.320 -0.002 0.000 0.290 88 A C -1.296 176.098 177.584 -0.317 0.000 1.101 88 A CA -0.731 51.134 52.037 -0.286 0.000 0.674 88 A CB 1.456 20.431 19.000 -0.041 0.000 1.277 88 A HN 0.612 nan 8.150 nan 0.000 0.419 89 S N 0.666 116.263 115.700 -0.173 0.000 2.689 89 S HA 0.446 4.915 4.470 -0.002 0.000 0.274 89 S C -1.423 173.095 174.600 -0.137 0.000 1.176 89 S CA -0.430 57.652 58.200 -0.198 0.000 1.014 89 S CB 1.214 64.276 63.200 -0.229 0.000 1.071 89 S HN 0.748 nan 8.310 nan 0.000 0.478 90 L N 4.321 125.439 121.223 -0.174 0.000 2.281 90 L HA 0.571 4.910 4.340 -0.002 0.000 0.285 90 L C -1.560 175.197 176.870 -0.189 0.000 1.074 90 L CA -0.157 54.638 54.840 -0.076 0.000 0.817 90 L CB 0.062 42.099 42.059 -0.037 0.000 1.168 90 L HN 0.617 nan 8.230 nan 0.000 0.434 91 F N 5.666 125.626 119.950 0.017 0.000 2.332 91 F HA 0.338 4.864 4.527 -0.002 0.000 0.368 91 F C 0.384 176.188 175.800 0.007 0.000 1.110 91 F CA -0.558 57.450 58.000 0.014 0.000 1.087 91 F CB 1.049 40.059 39.000 0.017 0.000 1.235 91 F HN 0.253 nan 8.300 nan 0.000 0.470 92 L N 3.397 124.690 121.223 0.117 0.000 2.770 92 L HA 0.479 4.817 4.340 -0.002 0.000 0.229 92 L C 0.059 176.985 176.870 0.093 0.000 1.173 92 L CA -0.860 54.028 54.840 0.080 0.000 0.871 92 L CB 0.439 42.516 42.059 0.030 0.000 1.682 92 L HN 0.354 nan 8.230 nan 0.000 0.523 93 K N -0.472 119.962 120.400 0.058 0.000 2.203 93 K HA 0.635 4.953 4.320 -0.002 0.000 0.251 93 K C 0.417 177.040 176.600 0.039 0.000 0.944 93 K CA -0.146 56.172 56.287 0.050 0.000 0.829 93 K CB 1.505 34.026 32.500 0.036 0.000 1.125 93 K HN 0.733 nan 8.250 nan 0.000 0.430 94 G N -0.362 108.461 108.800 0.039 0.000 2.201 94 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.212 94 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.212 94 G C 0.603 175.527 174.900 0.040 0.000 0.994 94 G CA 0.108 45.228 45.100 0.033 0.000 0.644 94 G HN 1.624 nan 8.290 nan 0.000 0.508 95 G N -0.888 107.945 108.800 0.056 0.000 2.600 95 G HA2 0.290 4.249 3.960 -0.002 0.000 0.251 95 G HA3 0.290 4.249 3.960 -0.002 0.000 0.251 95 G C -0.326 174.611 174.900 0.062 0.000 1.142 95 G CA 0.258 45.400 45.100 0.070 0.000 0.994 95 G HN 1.880 nan 8.290 nan 0.000 0.511 96 L N -1.735 119.525 121.223 0.062 0.000 2.470 96 L HA 0.863 5.201 4.340 -0.002 0.000 0.268 96 L C -0.347 176.493 176.870 -0.049 0.000 0.964 96 L CA -1.959 52.885 54.840 0.006 0.000 0.839 96 L CB 1.545 43.593 42.059 -0.019 0.000 1.276 96 L HN 0.337 nan 8.230 nan 0.000 0.403 97 R N 4.229 124.649 120.500 -0.133 0.000 2.513 97 R HA 0.714 5.053 4.340 -0.002 0.000 0.301 97 R C -1.035 175.123 176.300 -0.238 0.000 0.968 97 R CA -0.710 55.185 56.100 -0.342 0.000 0.872 97 R CB 1.952 31.930 30.300 -0.537 0.000 1.177 97 R HN 0.840 nan 8.270 nan 0.000 0.444 98 I N 2.179 122.612 120.570 -0.228 0.000 2.297 98 I HA 0.356 4.525 4.170 -0.002 0.000 0.291 98 I C -0.752 175.283 176.117 -0.136 0.000 1.033 98 I CA -0.553 60.665 61.300 -0.137 0.000 1.253 98 I CB 0.918 38.875 38.000 -0.072 0.000 1.396 98 I HN 0.472 nan 8.210 nan 0.000 0.476 99 D N 8.247 128.585 120.400 -0.103 0.000 2.343 99 D HA 0.380 5.019 4.640 -0.002 0.000 0.255 99 D C 0.091 176.368 176.300 -0.038 0.000 1.187 99 D CA 0.278 54.223 54.000 -0.091 0.000 0.875 99 D CB 2.037 42.800 40.800 -0.060 0.000 1.136 99 D HN 0.531 nan 8.370 nan 0.000 0.469 100 I N 2.026 122.571 120.570 -0.042 0.000 2.382 100 I HA 0.437 4.606 4.170 -0.002 0.000 0.286 100 I C 0.216 176.333 176.117 -0.001 0.000 1.002 100 I CA -0.634 60.678 61.300 0.019 0.000 1.135 100 I CB 1.589 39.657 38.000 0.113 0.000 1.288 100 I HN 0.273 nan 8.210 nan 0.000 0.448 101 A N 4.780 127.607 122.820 0.012 0.000 2.347 101 A HA 0.917 5.235 4.320 -0.002 0.000 0.301 101 A C -0.300 177.304 177.584 0.033 0.000 1.163 101 A CA -0.494 51.557 52.037 0.023 0.000 0.860 101 A CB 1.569 20.585 19.000 0.027 0.000 1.367 101 A HN 0.560 nan 8.150 nan 0.000 0.461 102 T N 0.712 115.294 114.554 0.047 0.000 2.885 102 T HA 0.633 4.981 4.350 -0.002 0.000 0.285 102 T C 0.643 175.365 174.700 0.038 0.000 1.019 102 T CA 0.315 62.441 62.100 0.044 0.000 1.010 102 T CB 1.492 70.394 68.868 0.056 0.000 1.022 102 T HN 1.258 nan 8.240 nan 0.000 0.466 119 M N -0.689 118.949 119.600 0.063 0.000 2.549 119 M HA 0.122 4.600 4.480 -0.002 0.000 0.260 119 M C 0.324 176.659 176.300 0.059 0.000 1.076 119 M CA 0.729 56.066 55.300 0.062 0.000 1.090 119 M CB -0.589 32.065 32.600 0.090 0.000 1.418 119 M HN -0.008 nan 8.290 nan 0.000 0.486 120 S N 2.467 118.209 115.700 0.071 0.000 3.404 120 S HA -0.019 4.450 4.470 -0.002 0.000 0.219 120 S C 0.976 175.525 174.600 -0.085 0.000 0.894 120 S CA 0.352 58.580 58.200 0.047 0.000 1.461 120 S CB -0.855 62.438 63.200 0.154 0.000 1.513 120 S HN 0.486 nan 8.310 nan 0.000 0.564 121 T N 1.677 116.201 114.554 -0.050 0.000 3.065 121 T HA 0.215 4.563 4.350 -0.002 0.000 0.252 121 T C 1.527 176.172 174.700 -0.091 0.000 1.099 121 T CA -0.137 61.922 62.100 -0.068 0.000 1.063 121 T CB -0.041 68.815 68.868 -0.020 0.000 0.948 121 T HN 0.542 nan 8.240 nan 0.000 0.506 122 I N 0.887 121.384 120.570 -0.122 0.000 2.614 122 I HA -0.087 4.082 4.170 -0.002 0.000 0.258 122 I C 2.378 178.415 176.117 -0.133 0.000 1.189 122 I CA 1.152 62.330 61.300 -0.205 0.000 1.462 122 I CB -0.135 37.538 38.000 -0.544 0.000 1.092 122 I HN 0.148 nan 8.210 nan 0.000 0.442 123 K N 1.280 121.544 120.400 -0.227 0.000 2.002 123 K HA -0.216 4.102 4.320 -0.002 0.000 0.209 123 K C 2.010 178.522 176.600 -0.147 0.000 1.048 123 K CA 1.446 57.456 56.287 -0.461 0.000 0.930 123 K CB -0.017 31.786 32.500 -1.161 0.000 0.714 123 K HN 0.274 nan 8.250 nan 0.000 0.438 124 K N 0.645 120.957 120.400 -0.146 0.000 2.152 124 K HA -0.188 4.130 4.320 -0.002 0.000 0.206 124 K C 1.890 178.506 176.600 0.027 0.000 1.048 124 K CA 1.465 57.728 56.287 -0.040 0.000 0.933 124 K CB -0.147 32.318 32.500 -0.058 0.000 0.721 124 K HN 0.350 nan 8.250 nan 0.000 0.447 125 D N 0.965 121.365 120.400 0.000 0.000 2.183 125 D HA -0.088 4.550 4.640 -0.002 0.000 0.203 125 D C 1.735 178.069 176.300 0.057 0.000 0.969 125 D CA 0.772 54.779 54.000 0.012 0.000 0.842 125 D CB 0.242 41.031 40.800 -0.019 0.000 0.957 125 D HN 0.129 nan 8.370 nan 0.000 0.484 126 L N -0.303 120.997 121.223 0.128 0.000 2.418 126 L HA -0.020 4.318 4.340 -0.002 0.000 0.218 126 L C 2.229 179.300 176.870 0.335 0.000 1.125 126 L CA 0.176 55.170 54.840 0.255 0.000 0.835 126 L CB -0.304 41.961 42.059 0.344 0.000 0.953 126 L HN 0.068 nan 8.230 nan 0.000 0.454 127 Y N 0.300 120.645 120.300 0.076 0.000 2.439 127 Y HA -0.110 4.439 4.550 -0.002 0.000 0.292 127 Y C 2.399 178.115 175.900 -0.306 0.000 1.130 127 Y CA 0.659 58.602 58.100 -0.262 0.000 1.254 127 Y CB 0.212 38.543 38.460 -0.214 0.000 1.000 127 Y HN 0.020 nan 8.280 nan 0.000 0.554 128 R N 0.484 120.905 120.500 -0.133 0.000 2.323 128 R HA 0.018 4.357 4.340 -0.002 0.000 0.198 128 R C 0.437 176.637 176.300 -0.167 0.000 0.988 128 R CA 0.177 56.173 56.100 -0.173 0.000 1.041 128 R CB 0.156 30.413 30.300 -0.073 0.000 0.926 128 R HN 0.272 nan 8.270 nan 0.000 0.476 129 R N 0.310 120.709 120.500 -0.169 0.000 2.527 129 R HA 0.065 4.404 4.340 -0.002 0.000 0.243 129 R C 0.645 176.767 176.300 -0.297 0.000 1.206 129 R CA -0.345 55.657 56.100 -0.163 0.000 1.134 129 R CB 0.215 30.472 30.300 -0.071 0.000 1.347 129 R HN 0.008 nan 8.270 nan 0.000 0.580 130 D N 0.145 120.319 120.400 -0.376 0.000 2.202 130 D HA -0.041 4.597 4.640 -0.002 0.000 0.214 130 D C 0.176 175.877 176.300 -0.998 0.000 0.967 130 D CA 1.066 54.567 54.000 -0.831 0.000 0.871 130 D CB 0.010 40.205 40.800 -1.008 0.000 1.020 130 D HN 0.306 nan 8.370 nan 0.000 0.474 131 F N 0.206 120.127 119.950 -0.048 0.000 2.561 131 F HA 0.284 4.809 4.527 -0.003 0.000 0.313 131 F C 1.628 177.411 175.800 -0.028 0.000 1.126 131 F CA -0.848 57.127 58.000 -0.042 0.000 0.918 131 F CB 1.978 40.968 39.000 -0.016 0.000 1.199 131 F HN -0.192 nan 8.300 nan 0.000 0.444 132 T N -0.926 113.733 114.554 0.175 0.000 2.680 132 T HA -0.313 4.036 4.350 -0.002 0.000 0.268 132 T C 1.679 176.450 174.700 0.118 0.000 1.033 132 T CA 2.226 64.422 62.100 0.160 0.000 1.152 132 T CB -0.827 68.128 68.868 0.146 0.000 0.859 132 T HN 0.692 nan 8.240 nan 0.000 0.452 133 I N -0.487 120.124 120.570 0.068 0.000 2.756 133 I HA 0.049 4.217 4.170 -0.002 0.000 0.262 133 I C 1.554 177.642 176.117 -0.048 0.000 1.225 133 I CA 1.210 62.492 61.300 -0.031 0.000 1.472 133 I CB -0.489 37.443 38.000 -0.114 0.000 1.094 133 I HN 0.036 nan 8.210 nan 0.000 0.454 134 N N 1.353 120.064 118.700 0.020 0.000 2.236 134 N HA 0.338 5.077 4.740 -0.002 0.000 0.196 134 N C 0.781 176.330 175.510 0.065 0.000 1.114 134 N CA 0.526 53.591 53.050 0.025 0.000 0.859 134 N CB 0.602 39.129 38.487 0.066 0.000 0.982 134 N HN 0.518 nan 8.380 nan 0.000 0.493 135 A N 0.318 123.200 122.820 0.102 0.000 2.529 135 A HA 0.737 5.056 4.320 -0.002 0.000 0.269 135 A C 0.196 177.849 177.584 0.115 0.000 1.509 135 A CA -0.100 52.037 52.037 0.166 0.000 0.857 135 A CB 0.442 19.648 19.000 0.342 0.000 1.531 135 A HN 0.196 nan 8.150 nan 0.000 0.541 136 M N -3.564 116.101 119.600 0.109 0.000 5.416 136 M HA 0.067 4.546 4.480 -0.002 0.000 0.157 136 M C -0.648 175.658 176.300 0.009 0.000 1.269 136 M CA 0.611 55.919 55.300 0.014 0.000 1.176 136 M CB -1.067 31.539 32.600 0.010 0.000 1.114 136 M HN 1.875 nan 8.290 nan 0.000 0.190 137 A N 3.274 126.079 122.820 -0.026 0.000 2.587 137 A HA 0.984 5.303 4.320 -0.002 0.000 0.293 137 A C -1.393 176.205 177.584 0.024 0.000 1.087 137 A CA -0.735 51.307 52.037 0.010 0.000 0.692 137 A CB 1.618 20.596 19.000 -0.037 0.000 1.291 137 A HN 0.695 nan 8.150 nan 0.000 0.407 138 I N 1.486 122.084 120.570 0.046 0.000 2.418 138 I HA 0.328 4.496 4.170 -0.002 0.000 0.287 138 I C 0.245 176.365 176.117 0.006 0.000 1.008 138 I CA -0.581 60.703 61.300 -0.026 0.000 1.104 138 I CB 1.907 39.822 38.000 -0.143 0.000 1.264 138 I HN 0.707 nan 8.210 nan 0.000 0.438 139 K N 4.653 125.051 120.400 -0.002 0.000 2.180 139 K HA 0.407 4.726 4.320 -0.002 0.000 0.251 139 K C 0.372 176.821 176.600 -0.252 0.000 1.014 139 K CA -0.151 56.057 56.287 -0.131 0.000 0.913 139 K CB 0.993 33.423 32.500 -0.117 0.000 1.008 139 K HN 0.610 nan 8.250 nan 0.000 0.490 140 L N 0.833 121.914 121.223 -0.236 0.000 3.017 140 L HA 0.117 4.456 4.340 -0.002 0.000 0.265 140 L C 0.082 177.003 176.870 0.086 0.000 1.128 140 L CA -0.196 54.591 54.840 -0.088 0.000 0.984 140 L CB 0.316 42.365 42.059 -0.017 0.000 1.464 140 L HN 0.635 nan 8.230 nan 0.000 0.556 141 N N 2.577 121.252 118.700 -0.041 0.000 2.412 141 N HA -0.013 4.726 4.740 -0.002 0.000 0.254 141 N C -1.889 173.660 175.510 0.065 0.000 1.232 141 N CA -0.909 52.139 53.050 -0.003 0.000 0.880 141 N CB 0.815 39.260 38.487 -0.070 0.000 1.076 141 N HN -0.087 nan 8.380 nan 0.000 0.458 142 P HA -0.235 nan 4.420 nan 0.000 0.216 142 P C 1.439 178.764 177.300 0.042 0.000 1.150 142 P CA 1.438 64.564 63.100 0.042 0.000 0.843 142 P CB 0.186 31.870 31.700 -0.026 0.000 0.787 143 K N -0.098 120.307 120.400 0.009 0.000 2.044 143 K HA -0.180 4.138 4.320 -0.002 0.000 0.210 143 K C 0.637 177.235 176.600 -0.004 0.000 1.049 143 K CA 1.886 58.168 56.287 -0.008 0.000 0.927 143 K CB -0.392 32.092 32.500 -0.026 0.000 0.713 143 K HN 0.084 nan 8.250 nan 0.000 0.443 144 D N -0.226 120.171 120.400 -0.004 0.000 2.501 144 D HA 0.015 4.654 4.640 -0.002 0.000 0.226 144 D C 0.796 177.101 176.300 0.008 0.000 1.198 144 D CA -0.228 53.758 54.000 -0.024 0.000 0.830 144 D CB 0.025 40.783 40.800 -0.069 0.000 1.014 144 D HN 0.154 nan 8.370 nan 0.000 0.496 145 F N 2.294 122.203 119.950 -0.069 0.000 2.037 145 F HA -0.272 4.253 4.527 -0.002 0.000 0.296 145 F C 2.120 177.887 175.800 -0.056 0.000 1.132 145 F CA 2.290 60.253 58.000 -0.062 0.000 1.211 145 F CB -0.215 38.756 39.000 -0.048 0.000 0.951 145 F HN 0.079 nan 8.300 nan 0.000 0.503 146 G N 0.276 108.982 108.800 -0.158 0.000 3.155 146 G HA2 0.094 4.053 3.960 -0.002 0.000 0.213 146 G HA3 0.094 4.053 3.960 -0.002 0.000 0.213 146 G C -0.134 174.645 174.900 -0.202 0.000 1.196 146 G CA -0.173 44.748 45.100 -0.299 0.000 0.846 146 G HN 0.267 nan 8.290 nan 0.000 0.516 147 L N 1.340 122.468 121.223 -0.158 0.000 2.342 147 L HA 0.365 4.704 4.340 -0.002 0.000 0.285 147 L C 0.231 177.081 176.870 -0.032 0.000 1.095 147 L CA -0.625 54.176 54.840 -0.065 0.000 0.843 147 L CB 0.574 42.610 42.059 -0.039 0.000 1.201 147 L HN -0.025 nan 8.230 nan 0.000 0.445 148 L N 6.452 127.655 121.223 -0.035 0.000 2.410 148 L HA 0.301 4.639 4.340 -0.002 0.000 0.273 148 L C -0.496 176.336 176.870 -0.063 0.000 1.152 148 L CA 0.072 54.882 54.840 -0.051 0.000 0.855 148 L CB 0.427 42.444 42.059 -0.070 0.000 1.129 148 L HN 0.609 nan 8.230 nan 0.000 0.463 149 I N 4.439 124.929 120.570 -0.135 0.000 2.418 149 I HA 0.241 4.410 4.170 -0.002 0.000 0.287 149 I C -0.924 174.908 176.117 -0.474 0.000 1.008 149 I CA -0.361 60.729 61.300 -0.350 0.000 1.104 149 I CB 1.837 39.698 38.000 -0.233 0.000 1.264 149 I HN 0.467 nan 8.210 nan 0.000 0.438 150 D N 5.516 125.483 120.400 -0.721 0.000 2.846 150 D HA 0.248 4.887 4.640 -0.002 0.000 0.279 150 D C 0.420 176.339 176.300 -0.636 0.000 1.222 150 D CA -0.374 53.325 54.000 -0.503 0.000 0.769 150 D CB 0.300 40.933 40.800 -0.279 0.000 1.299 150 D HN 0.257 nan 8.370 nan 0.000 0.537 151 F N 0.277 119.784 119.950 -0.738 0.000 2.373 151 F HA 0.015 4.541 4.527 -0.002 0.000 0.300 151 F C 1.170 176.553 175.800 -0.694 0.000 1.080 151 F CA 0.801 58.270 58.000 -0.885 0.000 1.417 151 F CB -0.191 38.055 39.000 -1.257 0.000 1.070 151 F HN 0.255 nan 8.300 nan 0.000 0.546 152 F N -0.891 119.099 119.950 0.067 0.000 2.683 152 F HA 0.449 4.975 4.527 -0.002 0.000 0.306 152 F C 1.458 177.273 175.800 0.026 0.000 1.102 152 F CA -0.787 57.251 58.000 0.064 0.000 1.244 152 F CB -0.424 38.636 39.000 0.100 0.000 1.029 152 F HN -0.103 nan 8.300 nan 0.000 0.545 153 G N 1.078 109.924 108.800 0.078 0.000 2.371 153 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.299 153 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.299 153 G C 1.339 176.292 174.900 0.088 0.000 1.014 153 G CA 0.324 45.459 45.100 0.058 0.000 1.097 153 G HN 0.710 nan 8.290 nan 0.000 0.512 154 G N -0.607 108.250 108.800 0.096 0.000 2.422 154 G HA2 -0.125 3.833 3.960 -0.002 0.000 0.218 154 G HA3 -0.125 3.833 3.960 -0.002 0.000 0.218 154 G C 1.297 176.212 174.900 0.025 0.000 1.140 154 G CA 1.434 46.572 45.100 0.064 0.000 0.775 154 G HN 0.672 nan 8.290 nan 0.000 0.545 155 Y N 0.999 121.255 120.300 -0.073 0.000 2.181 155 Y HA -0.104 4.444 4.550 -0.003 0.000 0.288 155 Y C 2.953 178.798 175.900 -0.092 0.000 1.146 155 Y CA 2.027 60.073 58.100 -0.090 0.000 1.164 155 Y CB -0.048 38.353 38.460 -0.098 0.000 0.982 155 Y HN 0.160 nan 8.280 nan 0.000 0.515 156 R N 0.336 120.899 120.500 0.105 0.000 2.066 156 R HA -0.150 4.188 4.340 -0.002 0.000 0.232 156 R C 1.875 178.122 176.300 -0.089 0.000 1.131 156 R CA 2.091 58.203 56.100 0.020 0.000 0.955 156 R CB -0.310 30.009 30.300 0.032 0.000 0.851 156 R HN 0.341 nan 8.270 nan 0.000 0.432 157 D N 0.686 121.037 120.400 -0.082 0.000 2.144 157 D HA -0.185 4.454 4.640 -0.002 0.000 0.200 157 D C 1.858 177.985 176.300 -0.288 0.000 0.978 157 D CA 0.700 54.614 54.000 -0.144 0.000 0.833 157 D CB -0.201 40.558 40.800 -0.068 0.000 0.961 157 D HN 0.214 nan 8.370 nan 0.000 0.470 158 L N 0.882 121.952 121.223 -0.255 0.000 2.079 158 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 158 L C 1.955 178.566 176.870 -0.431 0.000 1.081 158 L CA 1.599 56.247 54.840 -0.321 0.000 0.752 158 L CB -0.211 41.687 42.059 -0.269 0.000 0.896 158 L HN -0.121 nan 8.230 nan 0.000 0.433 159 K N 0.578 120.747 120.400 -0.385 0.000 2.243 159 K HA -0.067 4.252 4.320 -0.002 0.000 0.201 159 K C 0.922 177.351 176.600 -0.285 0.000 1.051 159 K CA 0.754 56.841 56.287 -0.334 0.000 0.970 159 K CB 0.136 32.452 32.500 -0.306 0.000 0.755 159 K HN 0.574 nan 8.250 nan 0.000 0.465 160 E N -0.730 119.288 120.200 -0.304 0.000 3.105 160 E HA 0.238 4.587 4.350 -0.002 0.000 0.219 160 E C -0.116 176.227 176.600 -0.427 0.000 1.064 160 E CA -0.227 56.005 56.400 -0.279 0.000 1.342 160 E CB 0.017 29.619 29.700 -0.164 0.000 1.295 160 E HN 0.129 nan 8.360 nan 0.000 0.438 161 G N 1.152 109.455 108.800 -0.829 0.000 2.332 161 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.277 161 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.277 161 G C 0.015 174.486 174.900 -0.715 0.000 0.884 161 G CA 0.534 44.749 45.100 -1.476 0.000 1.251 161 G HN 0.316 nan 8.290 nan 0.000 0.462 162 V N 1.416 121.011 119.914 -0.531 0.000 2.715 162 V HA 0.641 4.760 4.120 -0.002 0.000 0.310 162 V C 0.521 176.611 176.094 -0.007 0.000 1.054 162 V CA -0.906 61.305 62.300 -0.150 0.000 0.928 162 V CB 2.311 34.068 31.823 -0.109 0.000 1.007 162 V HN 0.323 nan 8.190 nan 0.000 0.437 163 I N 4.100 124.699 120.570 0.048 0.000 2.502 163 I HA 0.457 4.625 4.170 -0.002 0.000 0.276 163 I C -0.087 176.097 176.117 0.112 0.000 1.057 163 I CA -0.286 61.031 61.300 0.029 0.000 1.163 163 I CB 0.775 38.731 38.000 -0.073 0.000 1.288 163 I HN 0.495 nan 8.210 nan 0.000 0.479 164 R N 4.331 124.929 120.500 0.164 0.000 2.393 164 R HA 0.539 4.877 4.340 -0.002 0.000 0.310 164 R C -0.701 175.755 176.300 0.261 0.000 0.968 164 R CA -0.826 55.383 56.100 0.181 0.000 0.867 164 R CB 2.825 33.192 30.300 0.111 0.000 1.124 164 R HN 0.232 nan 8.270 nan 0.000 0.450 165 V N 5.493 125.511 119.914 0.175 0.000 2.408 165 V HA -0.006 4.113 4.120 -0.002 0.000 0.267 165 V C 1.191 177.195 176.094 -0.151 0.000 1.047 165 V CA -0.098 62.162 62.300 -0.067 0.000 0.937 165 V CB 0.843 32.483 31.823 -0.306 0.000 0.999 165 V HN 0.722 nan 8.190 nan 0.000 0.472 166 L N 6.640 127.742 121.223 -0.202 0.000 2.064 166 L HA -0.136 4.202 4.340 -0.002 0.000 0.216 166 L C 1.215 178.026 176.870 -0.099 0.000 1.077 166 L CA 2.000 56.717 54.840 -0.205 0.000 0.766 166 L CB -0.789 41.020 42.059 -0.417 0.000 0.890 166 L HN 0.948 nan 8.230 nan 0.000 0.435 167 H N -4.894 113.958 119.070 -0.363 0.000 2.960 167 H HA 0.273 4.828 4.556 -0.002 0.000 0.338 167 H C 0.878 176.085 175.328 -0.202 0.000 1.261 167 H CA -0.149 55.745 56.048 -0.257 0.000 1.136 167 H CB 0.298 29.840 29.762 -0.367 0.000 1.875 167 H HN -0.095 nan 8.280 nan 0.000 0.550 168 T N -1.216 113.219 114.554 -0.198 0.000 3.098 168 T HA -0.013 4.336 4.350 -0.002 0.000 0.266 168 T C 1.016 175.530 174.700 -0.310 0.000 1.145 168 T CA 0.759 62.749 62.100 -0.183 0.000 1.092 168 T CB -0.232 68.602 68.868 -0.057 0.000 0.908 168 T HN 0.224 nan 8.240 nan 0.000 0.526 169 L N 0.579 121.421 121.223 -0.635 0.000 2.766 169 L HA 0.491 4.830 4.340 -0.002 0.000 0.242 169 L C 2.365 178.815 176.870 -0.700 0.000 1.136 169 L CA 0.159 54.672 54.840 -0.545 0.000 0.933 169 L CB -0.157 41.706 42.059 -0.327 0.000 1.241 169 L HN 0.166 nan 8.230 nan 0.000 0.522 170 S N -0.079 115.022 115.700 -0.997 0.000 2.372 170 S HA -0.219 4.250 4.470 -0.002 0.000 0.227 170 S C 1.827 176.038 174.600 -0.648 0.000 1.044 170 S CA 1.977 59.673 58.200 -0.839 0.000 1.050 170 S CB -0.268 62.368 63.200 -0.939 0.000 0.901 170 S HN 0.378 nan 8.310 nan 0.000 0.447 171 F N 0.997 120.738 119.950 -0.348 0.000 2.098 171 F HA -0.032 4.493 4.527 -0.003 0.000 0.294 171 F C 2.428 178.018 175.800 -0.348 0.000 1.107 171 F CA 0.475 58.301 58.000 -0.290 0.000 1.234 171 F CB -1.228 37.621 39.000 -0.251 0.000 1.002 171 F HN -0.018 nan 8.300 nan 0.000 0.472 172 V N 0.462 120.179 119.914 -0.327 0.000 2.250 172 V HA -0.357 3.762 4.120 -0.002 0.000 0.250 172 V C 1.956 177.918 176.094 -0.220 0.000 1.060 172 V CA 2.347 64.319 62.300 -0.546 0.000 1.030 172 V CB -0.763 30.736 31.823 -0.540 0.000 0.643 172 V HN 0.224 nan 8.190 nan 0.000 0.445 173 D N -0.403 119.880 120.400 -0.195 0.000 2.149 173 D HA -0.088 4.550 4.640 -0.002 0.000 0.198 173 D C 0.922 177.173 176.300 -0.081 0.000 0.990 173 D CA 1.730 55.661 54.000 -0.115 0.000 0.839 173 D CB -0.018 40.703 40.800 -0.131 0.000 0.948 173 D HN 0.560 nan 8.370 nan 0.000 0.460 174 D N -2.291 118.043 120.400 -0.109 0.000 2.365 174 D HA 0.118 4.756 4.640 -0.002 0.000 0.235 174 D C -2.410 173.877 176.300 -0.021 0.000 1.368 174 D CA -1.658 52.308 54.000 -0.057 0.000 1.001 174 D CB 1.719 42.474 40.800 -0.074 0.000 1.364 174 D HN -0.203 nan 8.370 nan 0.000 0.577 175 P HA -0.048 nan 4.420 nan 0.000 0.223 175 P C 1.377 178.731 177.300 0.090 0.000 1.151 175 P CA 0.776 63.935 63.100 0.098 0.000 0.787 175 P CB 0.307 32.069 31.700 0.104 0.000 0.788 176 T N -0.766 113.815 114.554 0.045 0.000 2.897 176 T HA -0.151 4.197 4.350 -0.002 0.000 0.271 176 T C 1.690 176.418 174.700 0.047 0.000 1.084 176 T CA 1.118 63.231 62.100 0.023 0.000 1.123 176 T CB -0.555 68.313 68.868 0.000 0.000 0.865 176 T HN 0.071 nan 8.240 nan 0.000 0.496 177 R N -0.045 120.500 120.500 0.075 0.000 2.285 177 R HA 0.108 4.447 4.340 -0.002 0.000 0.213 177 R C 2.174 178.700 176.300 0.376 0.000 1.068 177 R CA 0.835 57.012 56.100 0.129 0.000 1.004 177 R CB -0.298 29.895 30.300 -0.179 0.000 0.873 177 R HN 0.475 nan 8.270 nan 0.000 0.467 178 I N 0.476 121.233 120.570 0.313 0.000 2.252 178 I HA -0.280 3.888 4.170 -0.002 0.000 0.245 178 I C 2.053 178.160 176.117 -0.018 0.000 1.102 178 I CA 1.340 62.709 61.300 0.115 0.000 1.385 178 I CB -0.117 37.823 38.000 -0.099 0.000 1.064 178 I HN 0.145 nan 8.210 nan 0.000 0.414 179 L N -0.071 121.135 121.223 -0.029 0.000 2.109 179 L HA -0.114 4.224 4.340 -0.002 0.000 0.207 179 L C 2.741 179.531 176.870 -0.133 0.000 1.086 179 L CA 1.039 55.825 54.840 -0.091 0.000 0.760 179 L CB -0.460 41.544 42.059 -0.091 0.000 0.910 179 L HN 0.148 nan 8.230 nan 0.000 0.437 180 R N 0.113 120.557 120.500 -0.093 0.000 2.070 180 R HA -0.156 4.183 4.340 -0.002 0.000 0.233 180 R C 2.477 178.591 176.300 -0.311 0.000 1.137 180 R CA 1.417 57.358 56.100 -0.266 0.000 0.945 180 R CB -0.670 29.617 30.300 -0.021 0.000 0.845 180 R HN 0.322 nan 8.270 nan 0.000 0.430 181 A N 1.622 124.499 122.820 0.096 0.000 1.896 181 A HA -0.247 4.071 4.320 -0.002 0.000 0.220 181 A C 2.216 179.721 177.584 -0.131 0.000 1.206 181 A CA 1.875 53.889 52.037 -0.039 0.000 0.647 181 A CB -0.837 18.286 19.000 0.206 0.000 0.828 181 A HN 0.258 nan 8.150 nan 0.000 0.455 182 I N -1.239 119.237 120.570 -0.157 0.000 2.163 182 I HA -0.288 3.881 4.170 -0.002 0.000 0.243 182 I C 2.756 178.783 176.117 -0.149 0.000 1.085 182 I CA 1.948 63.157 61.300 -0.151 0.000 1.347 182 I CB -0.409 37.495 38.000 -0.160 0.000 1.044 182 I HN 0.431 nan 8.210 nan 0.000 0.408 183 R N 1.057 121.410 120.500 -0.245 0.000 2.096 183 R HA -0.179 4.160 4.340 -0.002 0.000 0.235 183 R C 2.367 178.525 176.300 -0.238 0.000 1.127 183 R CA 1.634 57.567 56.100 -0.278 0.000 0.968 183 R CB -0.375 29.702 30.300 -0.373 0.000 0.861 183 R HN 0.235 nan 8.270 nan 0.000 0.440 184 F N 0.973 120.827 119.950 -0.159 0.000 2.126 184 F HA -0.201 4.325 4.527 -0.002 0.000 0.299 184 F C 2.386 178.093 175.800 -0.155 0.000 1.096 184 F CA 1.197 59.098 58.000 -0.166 0.000 1.255 184 F CB -0.112 38.816 39.000 -0.120 0.000 0.997 184 F HN 0.194 nan 8.300 nan 0.000 0.479 185 E N 0.107 120.350 120.200 0.072 0.000 2.033 185 E HA -0.269 4.079 4.350 -0.002 0.000 0.199 185 E C 2.232 178.824 176.600 -0.014 0.000 1.011 185 E CA 1.573 58.008 56.400 0.057 0.000 0.815 185 E CB -0.203 29.532 29.700 0.058 0.000 0.755 185 E HN 0.391 nan 8.360 nan 0.000 0.451 186 Q N 0.304 120.066 119.800 -0.064 0.000 2.119 186 Q HA -0.163 4.176 4.340 -0.002 0.000 0.201 186 Q C 2.074 177.972 176.000 -0.169 0.000 0.972 186 Q CA 1.246 56.992 55.803 -0.095 0.000 0.847 186 Q CB -0.514 28.161 28.738 -0.106 0.000 0.903 186 Q HN 0.120 nan 8.270 nan 0.000 0.433 187 R N 0.502 120.840 120.500 -0.270 0.000 2.082 187 R HA -0.108 4.230 4.340 -0.002 0.000 0.234 187 R C 1.576 177.505 176.300 -0.619 0.000 1.136 187 R CA 1.721 57.518 56.100 -0.506 0.000 0.935 187 R CB -0.491 29.378 30.300 -0.718 0.000 0.842 187 R HN 0.289 nan 8.270 nan 0.000 0.430 188 F N -0.969 118.788 119.950 -0.320 0.000 2.721 188 F HA 0.281 4.807 4.527 -0.002 0.000 0.301 188 F C 0.375 175.924 175.800 -0.418 0.000 1.096 188 F CA 0.049 57.694 58.000 -0.592 0.000 1.308 188 F CB 0.664 38.817 39.000 -1.412 0.000 1.086 188 F HN 0.064 nan 8.300 nan 0.000 0.587 189 D N -0.927 119.439 120.400 -0.057 0.000 2.954 189 D HA -0.185 4.453 4.640 -0.002 0.000 0.200 189 D C 0.273 176.769 176.300 0.326 0.000 1.022 189 D CA 0.506 54.576 54.000 0.116 0.000 1.003 189 D CB -1.445 39.438 40.800 0.138 0.000 1.073 189 D HN 0.206 nan 8.370 nan 0.000 0.438 190 F N 0.735 120.741 119.950 0.093 0.000 2.408 190 F HA 0.277 4.803 4.527 -0.001 0.000 0.303 190 F C 1.822 177.646 175.800 0.041 0.000 1.268 190 F CA -0.460 57.572 58.000 0.053 0.000 1.218 190 F CB 0.533 39.558 39.000 0.042 0.000 1.283 190 F HN -0.205 nan 8.300 nan 0.000 0.545 191 R N 0.311 120.950 120.500 0.232 0.000 2.888 191 R HA 0.657 4.995 4.340 -0.002 0.000 0.266 191 R C -1.682 174.686 176.300 0.114 0.000 1.020 191 R CA -0.835 55.348 56.100 0.137 0.000 0.963 191 R CB 1.578 31.931 30.300 0.088 0.000 1.197 191 R HN 0.606 nan 8.270 nan 0.000 0.481 192 I N 2.556 123.192 120.570 0.110 0.000 2.304 192 I HA 0.094 4.263 4.170 -0.002 0.000 0.291 192 I C 0.284 176.461 176.117 0.099 0.000 1.018 192 I CA -0.766 60.596 61.300 0.104 0.000 1.260 192 I CB 1.517 39.586 38.000 0.115 0.000 1.390 192 I HN 0.711 nan 8.210 nan 0.000 0.475 193 E N 5.281 125.530 120.200 0.082 0.000 2.422 193 E HA -0.045 4.304 4.350 -0.002 0.000 0.260 193 E C 0.903 177.553 176.600 0.083 0.000 1.108 193 E CA -0.178 56.263 56.400 0.069 0.000 0.943 193 E CB 0.677 30.409 29.700 0.054 0.000 0.961 193 E HN 0.598 nan 8.360 nan 0.000 0.443 194 E N 1.215 121.455 120.200 0.066 0.000 2.065 194 E HA -0.270 4.078 4.350 -0.002 0.000 0.201 194 E C 1.374 178.018 176.600 0.074 0.000 1.016 194 E CA 2.313 58.752 56.400 0.066 0.000 0.818 194 E CB -0.212 29.516 29.700 0.047 0.000 0.749 194 E HN 0.772 nan 8.360 nan 0.000 0.453 195 T N -0.002 114.594 114.554 0.071 0.000 2.867 195 T HA -0.140 4.209 4.350 -0.002 0.000 0.268 195 T C 1.994 176.753 174.700 0.099 0.000 1.057 195 T CA 1.742 63.885 62.100 0.071 0.000 1.136 195 T CB -0.606 68.298 68.868 0.061 0.000 0.874 195 T HN 0.371 nan 8.240 nan 0.000 0.466 196 T N 1.516 116.148 114.554 0.130 0.000 2.668 196 T HA -0.101 4.247 4.350 -0.002 0.000 0.262 196 T C 1.813 176.602 174.700 0.149 0.000 1.045 196 T CA 1.302 63.525 62.100 0.204 0.000 1.152 196 T CB -0.554 68.463 68.868 0.249 0.000 0.864 196 T HN 0.498 nan 8.240 nan 0.000 0.419 197 E N 1.355 121.634 120.200 0.133 0.000 2.108 197 E HA -0.312 4.036 4.350 -0.002 0.000 0.203 197 E C 2.522 179.185 176.600 0.104 0.000 1.022 197 E CA 1.446 57.939 56.400 0.155 0.000 0.823 197 E CB -0.173 29.640 29.700 0.188 0.000 0.744 197 E HN 0.437 nan 8.360 nan 0.000 0.456 198 R N -0.202 120.343 120.500 0.076 0.000 2.083 198 R HA -0.143 4.196 4.340 -0.002 0.000 0.237 198 R C 2.438 178.741 176.300 0.006 0.000 1.137 198 R CA 1.294 57.420 56.100 0.043 0.000 0.951 198 R CB -0.284 30.040 30.300 0.041 0.000 0.851 198 R HN 0.289 nan 8.270 nan 0.000 0.434 199 L N 1.358 122.592 121.223 0.018 0.000 2.141 199 L HA -0.129 4.209 4.340 -0.002 0.000 0.209 199 L C 2.053 178.788 176.870 -0.225 0.000 1.094 199 L CA 1.288 56.130 54.840 0.004 0.000 0.763 199 L CB -0.927 41.231 42.059 0.165 0.000 0.908 199 L HN 0.311 nan 8.230 nan 0.000 0.437 200 L N -0.060 120.911 121.223 -0.420 0.000 1.948 200 L HA -0.291 4.048 4.340 -0.002 0.000 0.212 200 L C 2.632 179.263 176.870 -0.399 0.000 1.074 200 L CA 1.626 55.971 54.840 -0.824 0.000 0.753 200 L CB -0.296 41.364 42.059 -0.665 0.000 0.888 200 L HN 0.179 nan 8.230 nan 0.000 0.432 201 K N -0.511 119.808 120.400 -0.135 0.000 2.052 201 K HA -0.326 3.993 4.320 -0.002 0.000 0.215 201 K C 2.032 178.582 176.600 -0.083 0.000 1.053 201 K CA 2.426 58.690 56.287 -0.037 0.000 0.934 201 K CB -0.477 32.045 32.500 0.037 0.000 0.717 201 K HN 0.504 nan 8.250 nan 0.000 0.450 202 Q N -0.139 119.616 119.800 -0.074 0.000 2.133 202 Q HA -0.228 4.110 4.340 -0.002 0.000 0.208 202 Q C 2.240 178.219 176.000 -0.034 0.000 0.991 202 Q CA 1.818 57.596 55.803 -0.042 0.000 0.867 202 Q CB -0.287 28.434 28.738 -0.028 0.000 0.911 202 Q HN 0.460 nan 8.270 nan 0.000 0.417 203 A N 0.031 122.787 122.820 -0.106 0.000 1.930 203 A HA -0.068 4.251 4.320 -0.002 0.000 0.215 203 A C 2.312 179.879 177.584 -0.028 0.000 1.176 203 A CA 0.888 52.899 52.037 -0.044 0.000 0.632 203 A CB -0.375 18.510 19.000 -0.191 0.000 0.819 203 A HN 0.194 nan 8.150 nan 0.000 0.445 204 V N 0.690 120.504 119.914 -0.168 0.000 2.261 204 V HA -0.213 3.906 4.120 -0.002 0.000 0.246 204 V C 2.466 178.287 176.094 -0.455 0.000 1.047 204 V CA 2.147 64.279 62.300 -0.280 0.000 1.015 204 V CB -0.706 30.979 31.823 -0.231 0.000 0.642 204 V HN 0.549 nan 8.190 nan 0.000 0.446 205 E N -0.398 119.652 120.200 -0.250 0.000 2.152 205 E HA -0.148 4.200 4.350 -0.002 0.000 0.192 205 E C 2.070 178.629 176.600 -0.068 0.000 0.983 205 E CA 0.385 56.691 56.400 -0.156 0.000 0.818 205 E CB -0.307 29.375 29.700 -0.031 0.000 0.758 205 E HN 0.521 nan 8.360 nan 0.000 0.467 206 E N 0.411 120.605 120.200 -0.011 0.000 2.515 206 E HA -0.069 4.279 4.350 -0.002 0.000 0.201 206 E C 0.841 177.404 176.600 -0.062 0.000 1.071 206 E CA 0.614 57.038 56.400 0.040 0.000 0.880 206 E CB -0.192 29.669 29.700 0.269 0.000 0.828 206 E HN 0.408 nan 8.360 nan 0.000 0.540 207 G N 0.568 109.315 108.800 -0.089 0.000 2.153 207 G HA2 -0.350 3.608 3.960 -0.002 0.000 0.252 207 G HA3 -0.350 3.608 3.960 -0.002 0.000 0.252 207 G C 0.682 175.537 174.900 -0.076 0.000 0.994 207 G CA 0.623 45.678 45.100 -0.076 0.000 0.698 207 G HN 0.373 nan 8.290 nan 0.000 0.521 208 Y N 0.233 120.488 120.300 -0.075 0.000 2.207 208 Y HA -0.090 4.459 4.550 -0.002 0.000 0.287 208 Y C 2.896 178.782 175.900 -0.023 0.000 1.156 208 Y CA 2.177 60.253 58.100 -0.040 0.000 1.182 208 Y CB -0.111 38.325 38.460 -0.041 0.000 0.979 208 Y HN 0.575 nan 8.280 nan 0.000 0.521 209 L N -2.106 119.181 121.223 0.108 0.000 2.554 209 L HA 0.074 4.412 4.340 -0.002 0.000 0.226 209 L C 1.415 178.326 176.870 0.069 0.000 1.137 209 L CA 0.851 55.736 54.840 0.075 0.000 0.863 209 L CB -0.277 41.800 42.059 0.029 0.000 0.985 209 L HN -0.031 nan 8.230 nan 0.000 0.451 210 E N 1.024 121.262 120.200 0.063 0.000 2.152 210 E HA -0.119 4.229 4.350 -0.002 0.000 0.192 210 E C 2.033 178.660 176.600 0.045 0.000 0.983 210 E CA 0.698 57.138 56.400 0.067 0.000 0.818 210 E CB -0.088 29.652 29.700 0.066 0.000 0.758 210 E HN 0.400 nan 8.360 nan 0.000 0.467 211 R N 0.447 120.960 120.500 0.022 0.000 2.346 211 R HA 0.027 4.365 4.340 -0.002 0.000 0.199 211 R C -0.386 175.942 176.300 0.047 0.000 1.015 211 R CA 0.592 56.697 56.100 0.008 0.000 1.058 211 R CB -0.011 30.261 30.300 -0.047 0.000 0.921 211 R HN 0.019 nan 8.270 nan 0.000 0.475 212 T N -1.036 113.557 114.554 0.065 0.000 2.932 212 T HA 0.164 4.512 4.350 -0.002 0.000 0.289 212 T C -0.209 174.538 174.700 0.078 0.000 1.039 212 T CA -0.655 61.487 62.100 0.070 0.000 1.024 212 T CB 1.827 70.738 68.868 0.072 0.000 1.090 212 T HN 0.092 nan 8.240 nan 0.000 0.496 213 T N -0.170 114.428 114.554 0.073 0.000 2.898 213 T HA 0.369 4.717 4.350 -0.002 0.000 0.301 213 T C 1.675 176.446 174.700 0.118 0.000 1.049 213 T CA 0.056 62.207 62.100 0.084 0.000 1.095 213 T CB 0.633 69.541 68.868 0.065 0.000 0.976 213 T HN 0.615 nan 8.240 nan 0.000 0.539 214 G N 3.296 112.194 108.800 0.165 0.000 2.524 214 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.215 214 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.215 214 G C -0.843 174.151 174.900 0.156 0.000 1.239 214 G CA 0.702 45.970 45.100 0.279 0.000 0.798 214 G HN 0.677 nan 8.290 nan 0.000 0.557 215 P HA -0.199 nan 4.420 nan 0.000 0.220 215 P C 1.997 179.302 177.300 0.009 0.000 1.155 215 P CA 1.559 64.691 63.100 0.054 0.000 0.880 215 P CB -0.120 31.613 31.700 0.055 0.000 0.790 216 R N -1.277 119.235 120.500 0.020 0.000 2.062 216 R HA -0.058 4.281 4.340 -0.002 0.000 0.231 216 R C 2.198 178.476 176.300 -0.037 0.000 1.136 216 R CA 1.046 57.146 56.100 -0.001 0.000 0.948 216 R CB -1.293 29.019 30.300 0.019 0.000 0.845 216 R HN 0.165 nan 8.270 nan 0.000 0.430 217 L N 1.114 122.316 121.223 -0.035 0.000 2.191 217 L HA -0.135 4.203 4.340 -0.002 0.000 0.212 217 L C 2.469 179.231 176.870 -0.180 0.000 1.103 217 L CA 1.574 56.361 54.840 -0.088 0.000 0.769 217 L CB -0.925 41.091 42.059 -0.071 0.000 0.908 217 L HN 0.254 nan 8.230 nan 0.000 0.438 218 R N -0.495 119.884 120.500 -0.203 0.000 2.066 218 R HA -0.130 4.208 4.340 -0.002 0.000 0.224 218 R C 2.200 178.304 176.300 -0.327 0.000 1.122 218 R CA 0.883 56.779 56.100 -0.339 0.000 0.974 218 R CB -0.093 30.032 30.300 -0.292 0.000 0.871 218 R HN 0.346 nan 8.270 nan 0.000 0.435 219 Q N 0.532 120.216 119.800 -0.193 0.000 2.045 219 Q HA -0.270 4.068 4.340 -0.002 0.000 0.206 219 Q C 1.765 177.667 176.000 -0.163 0.000 0.991 219 Q CA 2.306 58.016 55.803 -0.155 0.000 0.851 219 Q CB -0.043 28.645 28.738 -0.083 0.000 0.911 219 Q HN 0.265 nan 8.270 nan 0.000 0.418 220 E N 0.050 120.165 120.200 -0.141 0.000 2.085 220 E HA -0.178 4.171 4.350 -0.002 0.000 0.194 220 E C 1.860 178.365 176.600 -0.159 0.000 0.994 220 E CA 0.846 57.165 56.400 -0.135 0.000 0.801 220 E CB -0.360 29.273 29.700 -0.111 0.000 0.743 220 E HN 0.313 nan 8.360 nan 0.000 0.453 221 L N 0.890 121.996 121.223 -0.194 0.000 2.042 221 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 221 L C 2.043 178.798 176.870 -0.193 0.000 1.076 221 L CA 1.981 56.711 54.840 -0.182 0.000 0.749 221 L CB -0.879 41.048 42.059 -0.220 0.000 0.893 221 L HN 0.273 nan 8.230 nan 0.000 0.432 222 E N -0.462 119.564 120.200 -0.290 0.000 2.051 222 E HA -0.251 4.098 4.350 -0.002 0.000 0.192 222 E C 2.161 178.695 176.600 -0.110 0.000 0.991 222 E CA 1.478 57.750 56.400 -0.213 0.000 0.799 222 E CB 0.078 29.637 29.700 -0.235 0.000 0.748 222 E HN 0.413 nan 8.360 nan 0.000 0.449 223 K N 0.291 120.621 120.400 -0.118 0.000 2.044 223 K HA -0.180 4.139 4.320 -0.002 0.000 0.210 223 K C 2.123 178.662 176.600 -0.102 0.000 1.049 223 K CA 1.451 57.679 56.287 -0.099 0.000 0.927 223 K CB -0.227 32.206 32.500 -0.112 0.000 0.713 223 K HN 0.166 nan 8.250 nan 0.000 0.443 224 I N 1.153 121.655 120.570 -0.113 0.000 2.194 224 I HA -0.314 3.855 4.170 -0.002 0.000 0.246 224 I C 2.077 178.152 176.117 -0.070 0.000 1.093 224 I CA 1.339 62.574 61.300 -0.108 0.000 1.355 224 I CB -0.282 37.662 38.000 -0.094 0.000 1.046 224 I HN 0.169 nan 8.210 nan 0.000 0.413 225 L N 0.052 121.260 121.223 -0.025 0.000 2.291 225 L HA -0.129 4.210 4.340 -0.002 0.000 0.214 225 L C 2.389 179.280 176.870 0.036 0.000 1.120 225 L CA 0.885 55.749 54.840 0.041 0.000 0.799 225 L CB -0.408 41.721 42.059 0.116 0.000 0.925 225 L HN 0.335 nan 8.230 nan 0.000 0.446 226 E N 0.318 120.515 120.200 -0.005 0.000 2.474 226 E HA -0.079 4.270 4.350 -0.002 0.000 0.194 226 E C 0.834 177.415 176.600 -0.032 0.000 1.041 226 E CA -0.095 56.302 56.400 -0.005 0.000 0.874 226 E CB 0.559 30.250 29.700 -0.015 0.000 0.914 226 E HN 0.260 nan 8.360 nan 0.000 0.498 227 E N 0.998 121.161 120.200 -0.062 0.000 2.385 227 E HA 0.045 4.394 4.350 -0.002 0.000 0.254 227 E C 0.803 177.348 176.600 -0.091 0.000 1.228 227 E CA -0.043 56.300 56.400 -0.095 0.000 0.956 227 E CB 0.906 30.525 29.700 -0.135 0.000 1.116 227 E HN -0.082 nan 8.360 nan 0.000 0.507 228 K N 0.043 120.376 120.400 -0.112 0.000 2.015 228 K HA -0.192 4.127 4.320 -0.002 0.000 0.220 228 K C 0.212 176.757 176.600 -0.093 0.000 1.055 228 K CA 1.828 58.057 56.287 -0.096 0.000 0.951 228 K CB -0.104 32.328 32.500 -0.114 0.000 0.725 228 K HN 0.386 nan 8.250 nan 0.000 0.449 229 N N -1.331 117.300 118.700 -0.116 0.000 2.399 229 N HA 0.173 4.912 4.740 -0.002 0.000 0.284 229 N C -2.506 172.886 175.510 -0.197 0.000 1.025 229 N CA -1.921 51.045 53.050 -0.141 0.000 0.885 229 N CB 2.073 40.494 38.487 -0.110 0.000 1.339 229 N HN -0.129 nan 8.380 nan 0.000 0.487 230 P HA 0.098 nan 4.420 nan 0.000 0.215 230 P C 1.826 178.819 177.300 -0.512 0.000 1.144 230 P CA 0.081 62.916 63.100 -0.441 0.000 0.874 230 P CB 1.165 32.429 31.700 -0.726 0.000 0.796 231 L N 0.380 121.181 121.223 -0.704 0.000 1.963 231 L HA -0.252 4.087 4.340 -0.002 0.000 0.220 231 L C 2.608 179.376 176.870 -0.171 0.000 1.076 231 L CA 2.133 56.727 54.840 -0.410 0.000 0.772 231 L CB -0.551 41.350 42.059 -0.262 0.000 0.892 231 L HN -0.077 nan 8.230 nan 0.000 0.435 232 K N -0.574 119.741 120.400 -0.141 0.000 2.127 232 K HA -0.217 4.102 4.320 -0.002 0.000 0.208 232 K C 1.914 178.480 176.600 -0.058 0.000 1.047 232 K CA 2.031 58.276 56.287 -0.071 0.000 0.927 232 K CB -0.024 32.439 32.500 -0.062 0.000 0.716 232 K HN 0.504 nan 8.250 nan 0.000 0.450 233 S N 0.204 115.852 115.700 -0.086 0.000 2.446 233 S HA -0.005 4.464 4.470 -0.002 0.000 0.225 233 S C 1.926 176.502 174.600 -0.039 0.000 1.016 233 S CA 0.580 58.746 58.200 -0.056 0.000 0.943 233 S CB -0.248 62.904 63.200 -0.079 0.000 0.786 233 S HN 0.252 nan 8.310 nan 0.000 0.508 234 I N 2.389 122.925 120.570 -0.056 0.000 2.202 234 I HA -0.168 4.001 4.170 -0.002 0.000 0.242 234 I C 2.796 178.806 176.117 -0.179 0.000 1.091 234 I CA 1.131 62.411 61.300 -0.033 0.000 1.368 234 I CB -0.347 37.699 38.000 0.076 0.000 1.058 234 I HN 0.227 nan 8.210 nan 0.000 0.410 235 R N 0.490 120.893 120.500 -0.160 0.000 2.105 235 R HA -0.205 4.134 4.340 -0.002 0.000 0.239 235 R C 2.350 178.585 176.300 -0.110 0.000 1.135 235 R CA 1.236 57.226 56.100 -0.183 0.000 0.967 235 R CB -0.558 29.737 30.300 -0.009 0.000 0.861 235 R HN 0.219 nan 8.270 nan 0.000 0.442 236 R N 1.451 121.938 120.500 -0.023 0.000 2.070 236 R HA -0.018 4.321 4.340 -0.002 0.000 0.232 236 R C 2.211 178.630 176.300 0.199 0.000 1.138 236 R CA 1.644 57.799 56.100 0.091 0.000 0.936 236 R CB -0.620 29.769 30.300 0.149 0.000 0.839 236 R HN 0.137 nan 8.270 nan 0.000 0.429 237 M N -0.246 119.433 119.600 0.132 0.000 2.146 237 M HA -0.273 4.206 4.480 -0.002 0.000 0.256 237 M C 1.976 178.331 176.300 0.092 0.000 1.075 237 M CA 2.099 57.482 55.300 0.139 0.000 1.082 237 M CB -0.257 32.372 32.600 0.049 0.000 1.355 237 M HN 0.403 nan 8.290 nan 0.000 0.402 238 A N -0.148 122.622 122.820 -0.083 0.000 1.845 238 A HA -0.262 4.057 4.320 -0.002 0.000 0.215 238 A C 1.791 179.342 177.584 -0.056 0.000 1.195 238 A CA 1.922 53.874 52.037 -0.140 0.000 0.616 238 A CB -0.908 17.873 19.000 -0.365 0.000 0.832 238 A HN 0.632 nan 8.150 nan 0.000 0.443 239 Q N -1.261 118.461 119.800 -0.130 0.000 2.118 239 Q HA -0.252 4.087 4.340 -0.002 0.000 0.211 239 Q C 1.663 177.488 176.000 -0.292 0.000 0.998 239 Q CA 2.104 57.740 55.803 -0.278 0.000 0.872 239 Q CB -0.473 27.942 28.738 -0.537 0.000 0.925 239 Q HN 0.759 nan 8.270 nan 0.000 0.414 240 F N 0.105 120.035 119.950 -0.033 0.000 2.802 240 F HA 0.022 4.548 4.527 -0.003 0.000 0.300 240 F C 0.113 175.902 175.800 -0.018 0.000 1.168 240 F CA 0.657 58.632 58.000 -0.042 0.000 1.433 240 F CB 0.060 39.017 39.000 -0.071 0.000 1.115 240 F HN 0.044 nan 8.300 nan 0.000 0.582 241 D N -1.054 119.429 120.400 0.138 0.000 2.907 241 D HA -0.159 4.479 4.640 -0.002 0.000 0.226 241 D C 1.124 177.558 176.300 0.224 0.000 1.141 241 D CA 0.701 54.792 54.000 0.153 0.000 0.779 241 D CB -1.047 39.859 40.800 0.176 0.000 1.095 241 D HN 0.220 nan 8.370 nan 0.000 0.430 242 V N -2.784 117.214 119.914 0.140 0.000 2.649 242 V HA -0.063 4.056 4.120 -0.002 0.000 0.248 242 V C 2.328 178.442 176.094 0.034 0.000 1.054 242 V CA 0.796 63.152 62.300 0.093 0.000 1.073 242 V CB -0.445 31.389 31.823 0.019 0.000 0.699 242 V HN 0.369 nan 8.190 nan 0.000 0.463 243 I N 1.051 121.621 120.570 0.000 0.000 2.118 243 I HA -0.295 3.874 4.170 -0.002 0.000 0.241 243 I C 2.701 178.752 176.117 -0.111 0.000 1.070 243 I CA 2.270 63.525 61.300 -0.075 0.000 1.327 243 I CB -0.685 37.233 38.000 -0.138 0.000 1.034 243 I HN 0.298 nan 8.210 nan 0.000 0.405 244 K N -0.247 120.093 120.400 -0.101 0.000 2.281 244 K HA -0.161 4.158 4.320 -0.002 0.000 0.203 244 K C 1.759 178.209 176.600 -0.249 0.000 1.046 244 K CA 1.038 57.200 56.287 -0.208 0.000 0.938 244 K CB -0.197 32.157 32.500 -0.243 0.000 0.737 244 K HN 0.510 nan 8.250 nan 0.000 0.458 245 H N -0.580 118.449 119.070 -0.068 0.000 2.622 245 H HA 0.158 4.713 4.556 -0.002 0.000 0.269 245 H C 1.685 176.973 175.328 -0.066 0.000 0.977 245 H CA 0.333 56.354 56.048 -0.046 0.000 1.179 245 H CB 0.536 30.280 29.762 -0.029 0.000 1.458 245 H HN 0.108 nan 8.280 nan 0.000 0.531 246 L N -0.562 120.604 121.223 -0.096 0.000 2.185 246 L HA 0.105 4.444 4.340 -0.002 0.000 0.198 246 L C 0.180 177.011 176.870 -0.066 0.000 1.079 246 L CA 0.724 55.419 54.840 -0.243 0.000 0.780 246 L CB 0.007 41.611 42.059 -0.758 0.000 0.955 246 L HN -0.008 nan 8.230 nan 0.000 0.462 247 F N 0.102 120.188 119.950 0.226 0.000 2.308 247 F HA 0.297 4.823 4.527 -0.002 0.000 0.370 247 F C -1.598 174.242 175.800 0.066 0.000 1.100 247 F CA -2.183 55.945 58.000 0.213 0.000 1.108 247 F CB 0.573 39.738 39.000 0.274 0.000 1.293 247 F HN -0.195 nan 8.300 nan 0.000 0.478 248 P HA -0.196 nan 4.420 nan 0.000 0.216 248 P C -0.297 176.937 177.300 -0.110 0.000 1.154 248 P CA 1.571 64.677 63.100 0.010 0.000 0.865 248 P CB 0.164 31.885 31.700 0.034 0.000 0.789 249 K N -0.380 119.963 120.400 -0.095 0.000 2.389 249 K HA 0.558 4.876 4.320 -0.002 0.000 0.261 249 K C -0.699 175.734 176.600 -0.279 0.000 1.014 249 K CA -0.057 56.026 56.287 -0.340 0.000 0.920 249 K CB 1.117 33.372 32.500 -0.408 0.000 1.149 249 K HN -0.114 nan 8.250 nan 0.000 0.444 250 T N 1.231 115.440 114.554 -0.575 0.000 2.827 250 T HA 0.388 4.736 4.350 -0.002 0.000 0.328 250 T C -1.695 172.561 174.700 -0.740 0.000 1.598 250 T CA -0.891 61.017 62.100 -0.320 0.000 1.043 250 T CB 0.543 69.323 68.868 -0.147 0.000 1.447 250 T HN 0.318 nan 8.240 nan 0.000 0.491 251 Y N 0.281 120.590 120.300 0.015 0.000 2.332 251 Y HA 0.436 4.984 4.550 -0.002 0.000 0.325 251 Y C -0.890 175.027 175.900 0.028 0.000 1.054 251 Y CA -1.114 56.997 58.100 0.018 0.000 1.119 251 Y CB 1.237 39.703 38.460 0.009 0.000 1.168 251 Y HN 0.744 nan 8.280 nan 0.000 0.439 252 Y N 4.407 124.738 120.300 0.052 0.000 2.620 252 Y HA 0.238 4.787 4.550 -0.002 0.000 0.352 252 Y C 0.710 176.650 175.900 0.067 0.000 1.140 252 Y CA -0.296 57.826 58.100 0.037 0.000 1.529 252 Y CB -0.019 38.446 38.460 0.008 0.000 1.321 252 Y HN 0.650 nan 8.280 nan 0.000 0.501 253 T N 2.264 116.732 114.554 -0.143 0.000 2.948 253 T HA 0.381 4.729 4.350 -0.002 0.000 0.285 253 T C -1.985 172.616 174.700 -0.165 0.000 1.019 253 T CA -2.498 59.556 62.100 -0.078 0.000 1.013 253 T CB 1.900 70.746 68.868 -0.037 0.000 1.117 253 T HN 0.195 nan 8.240 nan 0.000 0.533 254 P HA -0.039 nan 4.420 nan 0.000 0.223 254 P C 1.314 178.563 177.300 -0.085 0.000 1.144 254 P CA 0.946 64.008 63.100 -0.063 0.000 0.783 254 P CB -0.007 31.680 31.700 -0.020 0.000 0.771 255 S N -2.964 112.684 115.700 -0.086 0.000 2.524 255 S HA 0.137 4.605 4.470 -0.002 0.000 0.215 255 S C 1.613 176.157 174.600 -0.094 0.000 0.986 255 S CA -0.200 57.962 58.200 -0.063 0.000 0.911 255 S CB -0.677 62.512 63.200 -0.019 0.000 0.805 255 S HN 0.053 nan 8.310 nan 0.000 0.501 256 M N 1.706 121.199 119.600 -0.179 0.000 2.556 256 M HA 0.110 4.589 4.480 -0.002 0.000 0.259 256 M C 1.982 178.084 176.300 -0.330 0.000 1.175 256 M CA 1.540 56.709 55.300 -0.219 0.000 1.202 256 M CB -0.320 32.138 32.600 -0.237 0.000 1.298 256 M HN 0.271 nan 8.290 nan 0.000 0.492 257 D N 0.667 120.684 120.400 -0.638 0.000 2.160 257 D HA -0.339 4.299 4.640 -0.002 0.000 0.189 257 D C 1.656 177.898 176.300 -0.096 0.000 1.003 257 D CA 2.355 56.092 54.000 -0.439 0.000 0.846 257 D CB -0.333 40.289 40.800 -0.295 0.000 0.949 257 D HN 0.666 nan 8.370 nan 0.000 0.446 258 E N 0.200 120.340 120.200 -0.099 0.000 2.130 258 E HA -0.223 4.126 4.350 -0.002 0.000 0.196 258 E C 2.275 178.839 176.600 -0.059 0.000 0.998 258 E CA 1.342 57.714 56.400 -0.047 0.000 0.806 258 E CB 0.119 29.791 29.700 -0.047 0.000 0.738 258 E HN 0.332 nan 8.360 nan 0.000 0.459 259 K N -0.292 120.037 120.400 -0.118 0.000 2.025 259 K HA -0.170 4.148 4.320 -0.002 0.000 0.207 259 K C 2.182 178.731 176.600 -0.085 0.000 1.049 259 K CA 1.414 57.593 56.287 -0.179 0.000 0.933 259 K CB -0.243 32.075 32.500 -0.304 0.000 0.714 259 K HN 0.130 nan 8.250 nan 0.000 0.438 260 M N 1.975 121.578 119.600 0.004 0.000 2.089 260 M HA -0.258 4.221 4.480 -0.002 0.000 0.257 260 M C 2.011 178.445 176.300 0.224 0.000 1.071 260 M CA 1.742 57.136 55.300 0.155 0.000 1.096 260 M CB -0.285 32.518 32.600 0.338 0.000 1.330 260 M HN 0.175 nan 8.290 nan 0.000 0.403 261 E N -0.691 119.609 120.200 0.167 0.000 2.038 261 E HA -0.261 4.088 4.350 -0.002 0.000 0.195 261 E C 1.685 178.358 176.600 0.122 0.000 1.000 261 E CA 2.000 58.496 56.400 0.159 0.000 0.803 261 E CB -0.187 29.571 29.700 0.097 0.000 0.750 261 E HN 0.663 nan 8.360 nan 0.000 0.448 262 N N 0.458 119.185 118.700 0.046 0.000 2.037 262 N HA -0.221 4.517 4.740 -0.002 0.000 0.196 262 N C 1.694 177.211 175.510 0.011 0.000 1.034 262 N CA 1.427 54.485 53.050 0.014 0.000 0.861 262 N CB -0.367 38.098 38.487 -0.036 0.000 1.039 262 N HN 0.132 nan 8.380 nan 0.000 0.427 263 L N 0.231 121.432 121.223 -0.036 0.000 1.978 263 L HA -0.154 4.185 4.340 -0.002 0.000 0.218 263 L C 1.562 178.353 176.870 -0.131 0.000 1.075 263 L CA 1.762 56.520 54.840 -0.137 0.000 0.767 263 L CB -1.148 40.745 42.059 -0.277 0.000 0.890 263 L HN 0.202 nan 8.230 nan 0.000 0.434 264 F N -0.480 119.478 119.950 0.013 0.000 2.407 264 F HA -0.073 4.453 4.527 -0.002 0.000 0.299 264 F C 2.636 178.460 175.800 0.039 0.000 1.097 264 F CA 1.162 59.177 58.000 0.026 0.000 1.422 264 F CB -0.269 38.745 39.000 0.024 0.000 1.067 264 F HN 0.158 nan 8.300 nan 0.000 0.539 265 R N 1.296 121.910 120.500 0.190 0.000 2.115 265 R HA -0.121 4.218 4.340 -0.002 0.000 0.230 265 R C 1.281 177.654 176.300 0.123 0.000 1.111 265 R CA 2.000 58.181 56.100 0.134 0.000 0.976 265 R CB -0.394 29.959 30.300 0.089 0.000 0.870 265 R HN 0.454 nan 8.270 nan 0.000 0.445 266 N N -0.612 118.155 118.700 0.112 0.000 2.197 266 N HA 0.030 4.768 4.740 -0.002 0.000 0.201 266 N C 1.614 177.251 175.510 0.212 0.000 1.148 266 N CA -0.082 53.062 53.050 0.156 0.000 0.883 266 N CB 0.128 38.669 38.487 0.090 0.000 1.012 266 N HN 0.139 nan 8.380 nan 0.000 0.507 267 I N 1.915 122.559 120.570 0.123 0.000 2.181 267 I HA -0.213 3.956 4.170 -0.002 0.000 0.247 267 I C -0.625 175.578 176.117 0.144 0.000 1.081 267 I CA 1.809 63.167 61.300 0.096 0.000 1.340 267 I CB -1.063 36.936 38.000 -0.002 0.000 1.036 267 I HN 0.064 nan 8.210 nan 0.000 0.417 268 P HA -0.232 nan 4.420 nan 0.000 0.216 268 P C 1.421 178.825 177.300 0.173 0.000 1.150 268 P CA 1.514 64.700 63.100 0.144 0.000 0.837 268 P CB -0.324 31.463 31.700 0.146 0.000 0.786 269 W N 0.466 121.804 121.300 0.063 0.000 2.381 269 W HA -0.134 4.524 4.660 -0.002 0.000 0.301 269 W C 1.487 178.068 176.519 0.103 0.000 1.205 269 W CA 0.982 58.369 57.345 0.070 0.000 1.285 269 W CB -0.917 28.593 29.460 0.085 0.000 1.133 269 W HN -0.247 nan 8.180 nan 0.000 0.521 270 V N 1.698 121.793 119.914 0.302 0.000 2.287 270 V HA -0.320 3.798 4.120 -0.002 0.000 0.248 270 V C 2.333 178.478 176.094 0.086 0.000 1.053 270 V CA 2.551 65.009 62.300 0.264 0.000 1.027 270 V CB -1.032 30.948 31.823 0.261 0.000 0.646 270 V HN 0.114 nan 8.190 nan 0.000 0.447 271 E N -0.361 119.867 120.200 0.047 0.000 2.118 271 E HA -0.249 4.099 4.350 -0.002 0.000 0.195 271 E C 2.274 178.823 176.600 -0.086 0.000 0.992 271 E CA 1.475 57.875 56.400 0.001 0.000 0.804 271 E CB -0.125 29.584 29.700 0.015 0.000 0.741 271 E HN 0.676 nan 8.360 nan 0.000 0.458 272 E N 0.217 120.322 120.200 -0.158 0.000 2.077 272 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 272 E C 1.409 177.772 176.600 -0.395 0.000 0.989 272 E CA 1.373 57.620 56.400 -0.254 0.000 0.800 272 E CB -0.033 29.507 29.700 -0.267 0.000 0.746 272 E HN 0.239 nan 8.360 nan 0.000 0.452 273 N N -1.472 116.858 118.700 -0.615 0.000 2.322 273 N HA 0.079 4.817 4.740 -0.002 0.000 0.181 273 N C 0.529 175.547 175.510 -0.819 0.000 1.088 273 N CA 0.287 52.847 53.050 -0.817 0.000 0.885 273 N CB 0.482 38.220 38.487 -1.249 0.000 1.013 273 N HN 0.025 nan 8.380 nan 0.000 0.472 274 F N -0.525 119.320 119.950 -0.176 0.000 2.778 274 F HA 0.483 5.009 4.527 -0.002 0.000 0.314 274 F C 1.310 177.066 175.800 -0.072 0.000 1.073 274 F CA 0.306 58.250 58.000 -0.093 0.000 1.218 274 F CB 0.644 39.615 39.000 -0.048 0.000 1.037 274 F HN -0.006 nan 8.300 nan 0.000 0.594 275 G N 0.581 109.420 108.800 0.065 0.000 2.422 275 G HA2 -0.121 3.837 3.960 -0.002 0.000 0.607 275 G HA3 -0.121 3.837 3.960 -0.002 0.000 0.607 275 G C -0.747 174.168 174.900 0.025 0.000 1.270 275 G CA -0.921 44.194 45.100 0.026 0.000 0.992 275 G HN 0.138 nan 8.290 nan 0.000 0.499 276 E N -1.190 119.013 120.200 0.006 0.000 2.604 276 E HA 0.277 4.626 4.350 -0.002 0.000 0.267 276 E C 0.101 176.698 176.600 -0.005 0.000 0.970 276 E CA 0.404 56.803 56.400 -0.002 0.000 0.956 276 E CB 0.422 30.115 29.700 -0.013 0.000 0.939 276 E HN 0.755 nan 8.360 nan 0.000 0.465 277 V N 5.185 125.094 119.914 -0.007 0.000 2.444 277 V HA 0.089 4.207 4.120 -0.002 0.000 0.294 277 V C -0.249 175.828 176.094 -0.028 0.000 1.022 277 V CA -0.744 61.540 62.300 -0.026 0.000 0.850 277 V CB 1.690 33.499 31.823 -0.023 0.000 0.992 277 V HN 0.745 nan 8.190 nan 0.000 0.426 278 D N 4.392 124.763 120.400 -0.048 0.000 2.359 278 D HA 0.149 4.788 4.640 -0.002 0.000 0.250 278 D C 1.267 177.589 176.300 0.037 0.000 1.264 278 D CA -0.135 53.857 54.000 -0.013 0.000 0.911 278 D CB 0.726 41.474 40.800 -0.086 0.000 1.056 278 D HN 0.436 nan 8.370 nan 0.000 0.499 279 R N 2.364 122.898 120.500 0.057 0.000 2.096 279 R HA -0.201 4.138 4.340 -0.002 0.000 0.240 279 R C 1.866 178.238 176.300 0.120 0.000 1.139 279 R CA 1.233 57.364 56.100 0.051 0.000 0.952 279 R CB -0.305 30.066 30.300 0.118 0.000 0.854 279 R HN 0.450 nan 8.270 nan 0.000 0.436 280 F N 0.727 120.697 119.950 0.034 0.000 2.043 280 F HA -0.323 4.202 4.527 -0.002 0.000 0.297 280 F C 1.870 177.690 175.800 0.033 0.000 1.118 280 F CA 1.455 59.484 58.000 0.050 0.000 1.202 280 F CB -0.896 38.184 39.000 0.132 0.000 0.965 280 F HN -0.037 nan 8.300 nan 0.000 0.482 281 Y N 0.354 120.527 120.300 -0.212 0.000 2.070 281 Y HA -0.160 4.389 4.550 -0.002 0.000 0.280 281 Y C 2.773 178.455 175.900 -0.363 0.000 1.148 281 Y CA 1.589 59.486 58.100 -0.338 0.000 1.125 281 Y CB -1.548 36.780 38.460 -0.220 0.000 0.975 281 Y HN 0.161 nan 8.280 nan 0.000 0.492 282 A N -0.474 122.234 122.820 -0.187 0.000 1.971 282 A HA -0.252 4.066 4.320 -0.002 0.000 0.222 282 A C 2.460 179.842 177.584 -0.336 0.000 1.182 282 A CA 2.467 54.307 52.037 -0.328 0.000 0.649 282 A CB -1.348 17.469 19.000 -0.305 0.000 0.818 282 A HN 0.296 nan 8.150 nan 0.000 0.458 283 V N -0.263 119.460 119.914 -0.319 0.000 2.283 283 V HA -0.172 3.947 4.120 -0.002 0.000 0.243 283 V C 2.452 178.275 176.094 -0.453 0.000 1.039 283 V CA 1.513 63.569 62.300 -0.408 0.000 1.016 283 V CB -0.688 30.877 31.823 -0.429 0.000 0.650 283 V HN 0.495 nan 8.190 nan 0.000 0.449 284 L N -0.147 120.771 121.223 -0.508 0.000 2.034 284 L HA -0.282 4.056 4.340 -0.002 0.000 0.217 284 L C 2.347 179.075 176.870 -0.236 0.000 1.077 284 L CA 2.145 56.694 54.840 -0.485 0.000 0.769 284 L CB -1.944 39.684 42.059 -0.718 0.000 0.890 284 L HN 0.518 nan 8.230 nan 0.000 0.435 285 H N -0.898 117.969 119.070 -0.338 0.000 2.261 285 H HA -0.201 4.354 4.556 -0.002 0.000 0.290 285 H C 2.151 177.302 175.328 -0.295 0.000 1.081 285 H CA 2.036 57.942 56.048 -0.237 0.000 1.196 285 H CB 0.056 29.701 29.762 -0.196 0.000 1.350 285 H HN 0.194 nan 8.280 nan 0.000 0.498 286 V N 0.642 120.403 119.914 -0.255 0.000 2.407 286 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 286 V C 2.278 178.447 176.094 0.126 0.000 1.055 286 V CA 1.475 63.672 62.300 -0.171 0.000 1.049 286 V CB -0.714 31.031 31.823 -0.130 0.000 0.662 286 V HN 0.222 nan 8.190 nan 0.000 0.455 287 F N -0.054 119.836 119.950 -0.099 0.000 2.113 287 F HA -0.030 4.496 4.527 -0.002 0.000 0.297 287 F C 2.048 177.836 175.800 -0.021 0.000 1.103 287 F CA 0.843 58.832 58.000 -0.019 0.000 1.248 287 F CB -0.666 38.287 39.000 -0.078 0.000 0.999 287 F HN 0.046 nan 8.300 nan 0.000 0.475 288 L N 0.091 121.314 121.223 0.001 0.000 2.610 288 L HA -0.007 4.331 4.340 -0.002 0.000 0.232 288 L C 0.539 177.425 176.870 0.027 0.000 1.149 288 L CA 0.416 55.117 54.840 -0.231 0.000 0.872 288 L CB -1.225 40.514 42.059 -0.533 0.000 0.992 288 L HN 0.163 nan 8.230 nan 0.000 0.447 289 E N 0.470 120.655 120.200 -0.025 0.000 2.422 289 E HA -0.031 4.318 4.350 -0.002 0.000 0.260 289 E C -0.155 176.391 176.600 -0.090 0.000 1.108 289 E CA -0.289 55.924 56.400 -0.313 0.000 0.943 289 E CB 0.190 29.399 29.700 -0.819 0.000 0.961 289 E HN 0.088 nan 8.360 nan 0.000 0.443 290 F N -0.761 119.285 119.950 0.160 0.000 2.983 290 F HA -0.257 4.269 4.527 -0.002 0.000 0.288 290 F C -0.432 175.423 175.800 0.092 0.000 0.980 290 F CA 0.035 58.097 58.000 0.103 0.000 0.965 290 F CB -1.944 37.099 39.000 0.071 0.000 0.967 290 F HN 0.429 nan 8.300 nan 0.000 0.800 291 Y N 1.608 121.978 120.300 0.116 0.000 2.369 291 Y HA 0.201 4.749 4.550 -0.002 0.000 0.337 291 Y C 0.605 176.562 175.900 0.095 0.000 0.961 291 Y CA -1.226 56.933 58.100 0.099 0.000 1.186 291 Y CB 0.622 39.122 38.460 0.066 0.000 1.139 291 Y HN 0.274 nan 8.280 nan 0.000 0.494 292 D N 3.254 123.741 120.400 0.144 0.000 2.423 292 D HA -0.119 4.520 4.640 -0.002 0.000 0.238 292 D C 0.438 176.861 176.300 0.205 0.000 1.142 292 D CA 0.090 54.169 54.000 0.132 0.000 0.884 292 D CB 1.208 42.050 40.800 0.069 0.000 1.199 292 D HN 0.621 nan 8.370 nan 0.000 0.438 293 D N 2.123 122.626 120.400 0.172 0.000 2.190 293 D HA -0.238 4.401 4.640 -0.002 0.000 0.200 293 D C 1.686 178.113 176.300 0.211 0.000 0.992 293 D CA 1.647 55.776 54.000 0.215 0.000 0.854 293 D CB 0.054 40.944 40.800 0.149 0.000 0.936 293 D HN 0.767 nan 8.370 nan 0.000 0.462 294 E N 0.083 120.369 120.200 0.143 0.000 2.358 294 E HA 0.015 4.364 4.350 -0.002 0.000 0.195 294 E C 1.672 178.343 176.600 0.118 0.000 1.010 294 E CA 0.710 57.170 56.400 0.100 0.000 0.856 294 E CB -0.134 29.603 29.700 0.061 0.000 0.795 294 E HN -0.098 nan 8.360 nan 0.000 0.504 295 S N -0.177 115.639 115.700 0.194 0.000 2.470 295 S HA 0.017 4.486 4.470 -0.002 0.000 0.225 295 S C 0.961 175.829 174.600 0.447 0.000 1.006 295 S CA 0.572 58.933 58.200 0.267 0.000 0.934 295 S CB -0.386 62.905 63.200 0.151 0.000 0.778 295 S HN 0.629 nan 8.310 nan 0.000 0.517 296 W N 2.256 123.688 121.300 0.221 0.000 2.588 296 W HA 0.205 4.864 4.660 -0.002 0.000 0.277 296 W C 1.441 177.957 176.519 -0.006 0.000 1.221 296 W CA 0.370 57.748 57.345 0.054 0.000 1.355 296 W CB -0.227 29.236 29.460 0.005 0.000 1.083 296 W HN 0.112 nan 8.180 nan 0.000 0.581 297 K N 1.319 121.556 120.400 -0.271 0.000 2.442 297 K HA -0.225 4.093 4.320 -0.002 0.000 0.198 297 K C 2.048 178.395 176.600 -0.423 0.000 1.044 297 K CA 1.879 57.901 56.287 -0.442 0.000 0.948 297 K CB -0.134 32.294 32.500 -0.120 0.000 0.762 297 K HN 0.379 nan 8.250 nan 0.000 0.472 298 E N -0.965 119.052 120.200 -0.305 0.000 2.134 298 E HA -0.068 4.281 4.350 -0.002 0.000 0.194 298 E C 1.721 178.114 176.600 -0.345 0.000 0.937 298 E CA 0.468 56.718 56.400 -0.251 0.000 0.874 298 E CB 0.025 29.653 29.700 -0.121 0.000 0.853 298 E HN 0.001 nan 8.360 nan 0.000 0.471 299 V N 2.778 122.522 119.914 -0.284 0.000 2.250 299 V HA -0.346 3.773 4.120 -0.002 0.000 0.253 299 V C 2.825 178.611 176.094 -0.513 0.000 1.065 299 V CA 2.529 64.615 62.300 -0.357 0.000 1.039 299 V CB -0.841 30.899 31.823 -0.137 0.000 0.647 299 V HN 0.377 nan 8.190 nan 0.000 0.446 300 R N -0.334 119.695 120.500 -0.784 0.000 2.127 300 R HA -0.233 4.106 4.340 -0.002 0.000 0.238 300 R C 1.989 177.997 176.300 -0.485 0.000 1.134 300 R CA 2.189 57.739 56.100 -0.918 0.000 0.975 300 R CB -0.391 28.684 30.300 -2.041 0.000 0.865 300 R HN 0.605 nan 8.270 nan 0.000 0.447 301 D N -0.034 120.103 120.400 -0.438 0.000 2.216 301 D HA -0.089 4.550 4.640 -0.002 0.000 0.208 301 D C 1.985 178.178 176.300 -0.177 0.000 0.960 301 D CA 0.709 54.555 54.000 -0.257 0.000 0.861 301 D CB 0.045 40.709 40.800 -0.227 0.000 0.985 301 D HN 0.209 nan 8.370 nan 0.000 0.493 302 R N -1.180 119.160 120.500 -0.266 0.000 2.066 302 R HA -0.064 4.275 4.340 -0.002 0.000 0.232 302 R C 0.885 177.178 176.300 -0.011 0.000 1.131 302 R CA 0.877 56.845 56.100 -0.220 0.000 0.955 302 R CB -0.132 29.923 30.300 -0.408 0.000 0.851 302 R HN 0.195 nan 8.270 nan 0.000 0.432 303 Y N -1.277 119.064 120.300 0.069 0.000 2.488 303 Y HA 0.255 4.803 4.550 -0.002 0.000 0.385 303 Y C 1.129 177.073 175.900 0.072 0.000 1.371 303 Y CA -1.238 56.937 58.100 0.125 0.000 1.712 303 Y CB 0.692 39.298 38.460 0.243 0.000 1.715 303 Y HN -0.129 nan 8.280 nan 0.000 0.607 304 S N 0.584 116.461 115.700 0.295 0.000 2.741 304 S HA 0.275 4.743 4.470 -0.002 0.000 0.247 304 S C -0.060 174.642 174.600 0.170 0.000 1.050 304 S CA -0.424 57.878 58.200 0.169 0.000 1.025 304 S CB -0.593 62.701 63.200 0.157 0.000 0.897 304 S HN 0.283 nan 8.310 nan 0.000 0.508 305 L N 1.596 122.911 121.223 0.153 0.000 2.477 305 L HA 0.075 4.413 4.340 -0.002 0.000 0.289 305 L C 0.899 177.908 176.870 0.232 0.000 1.279 305 L CA 0.231 55.177 54.840 0.176 0.000 0.825 305 L CB 0.062 42.162 42.059 0.068 0.000 1.085 305 L HN 0.153 nan 8.230 nan 0.000 0.548 306 R N 0.906 121.628 120.500 0.371 0.000 2.298 306 R HA 0.238 4.577 4.340 -0.002 0.000 0.310 306 R C -0.071 176.434 176.300 0.343 0.000 1.068 306 R CA -0.676 55.616 56.100 0.320 0.000 0.957 306 R CB 0.545 31.038 30.300 0.322 0.000 1.003 306 R HN 0.448 nan 8.270 nan 0.000 0.454 307 R N 2.748 123.390 120.500 0.237 0.000 2.537 307 R HA -0.195 4.143 4.340 -0.002 0.000 0.281 307 R C 0.986 177.440 176.300 0.258 0.000 0.988 307 R CA 1.168 57.423 56.100 0.259 0.000 1.077 307 R CB 0.122 30.511 30.300 0.149 0.000 0.932 307 R HN 0.907 nan 8.270 nan 0.000 0.409 308 N N 2.411 121.295 118.700 0.306 0.000 2.955 308 N HA -0.214 4.525 4.740 -0.002 0.000 0.199 308 N C 0.506 175.967 175.510 -0.082 0.000 0.939 308 N CA 1.320 54.421 53.050 0.085 0.000 1.028 308 N CB -1.065 37.463 38.487 0.069 0.000 1.000 308 N HN 0.470 nan 8.380 nan 0.000 0.577 309 L N 1.400 122.602 121.223 -0.035 0.000 2.079 309 L HA 0.068 4.406 4.340 -0.002 0.000 0.210 309 L C 2.358 178.911 176.870 -0.527 0.000 1.081 309 L CA 1.768 56.514 54.840 -0.155 0.000 0.752 309 L CB -0.855 41.185 42.059 -0.032 0.000 0.896 309 L HN 0.436 nan 8.230 nan 0.000 0.433 310 I N 0.501 120.405 120.570 -1.111 0.000 2.185 310 I HA -0.360 3.809 4.170 -0.002 0.000 0.246 310 I C 2.128 177.870 176.117 -0.624 0.000 1.088 310 I CA 1.550 62.080 61.300 -1.283 0.000 1.347 310 I CB -0.936 35.796 38.000 -2.114 0.000 1.041 310 I HN 0.497 nan 8.210 nan 0.000 0.415 311 N N 0.979 119.435 118.700 -0.405 0.000 2.061 311 N HA -0.228 4.510 4.740 -0.002 0.000 0.193 311 N C 1.616 177.010 175.510 -0.194 0.000 1.030 311 N CA 1.633 54.552 53.050 -0.219 0.000 0.856 311 N CB -0.356 38.063 38.487 -0.114 0.000 1.023 311 N HN 0.563 nan 8.380 nan 0.000 0.424 312 E N 0.586 120.656 120.200 -0.216 0.000 2.107 312 E HA -0.039 4.310 4.350 -0.002 0.000 0.191 312 E C 2.115 178.498 176.600 -0.361 0.000 0.982 312 E CA 0.590 56.872 56.400 -0.197 0.000 0.809 312 E CB -0.087 29.551 29.700 -0.103 0.000 0.756 312 E HN 0.425 nan 8.360 nan 0.000 0.459 313 I N 1.453 121.704 120.570 -0.532 0.000 2.226 313 I HA -0.240 3.928 4.170 -0.002 0.000 0.245 313 I C 2.471 178.297 176.117 -0.485 0.000 1.100 313 I CA 0.941 61.822 61.300 -0.699 0.000 1.374 313 I CB -0.649 36.983 38.000 -0.613 0.000 1.057 313 I HN 0.048 nan 8.210 nan 0.000 0.413 314 R N 0.614 120.910 120.500 -0.339 0.000 2.097 314 R HA -0.270 4.069 4.340 -0.002 0.000 0.236 314 R C 2.254 178.448 176.300 -0.178 0.000 1.135 314 R CA 2.280 58.249 56.100 -0.219 0.000 0.934 314 R CB -1.502 28.702 30.300 -0.160 0.000 0.846 314 R HN 0.481 nan 8.270 nan 0.000 0.431 315 H N 1.159 120.091 119.070 -0.230 0.000 2.278 315 H HA -0.201 4.353 4.556 -0.002 0.000 0.287 315 H C 2.096 177.301 175.328 -0.205 0.000 1.107 315 H CA 3.276 59.227 56.048 -0.163 0.000 1.192 315 H CB -0.071 29.615 29.762 -0.126 0.000 1.346 315 H HN 0.133 nan 8.280 nan 0.000 0.478 316 V N -1.225 118.530 119.914 -0.266 0.000 2.307 316 V HA -0.195 3.923 4.120 -0.002 0.000 0.245 316 V C 2.222 178.059 176.094 -0.427 0.000 1.045 316 V CA 2.182 64.073 62.300 -0.681 0.000 1.024 316 V CB -1.106 29.834 31.823 -1.473 0.000 0.651 316 V HN 0.586 nan 8.190 nan 0.000 0.449 317 E N 1.138 121.087 120.200 -0.418 0.000 2.068 317 E HA -0.397 3.952 4.350 -0.002 0.000 0.207 317 E C 2.193 178.754 176.600 -0.064 0.000 1.032 317 E CA 2.524 58.812 56.400 -0.188 0.000 0.839 317 E CB -0.189 29.395 29.700 -0.195 0.000 0.758 317 E HN 0.657 nan 8.360 nan 0.000 0.457 318 K N 0.316 120.667 120.400 -0.081 0.000 1.984 318 K HA -0.021 4.298 4.320 -0.002 0.000 0.209 318 K C 2.006 178.576 176.600 -0.050 0.000 1.046 318 K CA 2.102 58.359 56.287 -0.050 0.000 0.934 318 K CB -0.440 32.013 32.500 -0.079 0.000 0.717 318 K HN 0.003 nan 8.250 nan 0.000 0.438 319 S N 0.664 116.326 115.700 -0.062 0.000 2.584 319 S HA -0.045 4.424 4.470 -0.002 0.000 0.240 319 S C 1.684 176.330 174.600 0.077 0.000 0.975 319 S CA 0.643 58.854 58.200 0.019 0.000 0.949 319 S CB -0.448 62.821 63.200 0.114 0.000 0.761 319 S HN 0.499 nan 8.310 nan 0.000 0.536 320 A N 2.850 125.666 122.820 -0.006 0.000 1.832 320 A HA 0.032 4.351 4.320 -0.002 0.000 0.214 320 A C -0.185 177.311 177.584 -0.147 0.000 1.200 320 A CA 0.998 52.937 52.037 -0.162 0.000 0.610 320 A CB -1.818 16.909 19.000 -0.455 0.000 0.842 320 A HN 0.364 nan 8.150 nan 0.000 0.444 321 P HA -0.037 nan 4.420 nan 0.000 0.223 321 P C 1.223 178.510 177.300 -0.021 0.000 1.144 321 P CA 1.498 64.576 63.100 -0.037 0.000 0.783 321 P CB -0.035 31.662 31.700 -0.005 0.000 0.771 322 A N -0.815 121.995 122.820 -0.017 0.000 2.072 322 A HA -0.030 4.288 4.320 -0.002 0.000 0.216 322 A C 1.975 179.560 177.584 0.002 0.000 1.156 322 A CA 0.576 52.611 52.037 -0.004 0.000 0.701 322 A CB -1.182 17.819 19.000 0.002 0.000 0.816 322 A HN 0.133 nan 8.150 nan 0.000 0.458 323 L N 0.611 121.832 121.223 -0.003 0.000 2.023 323 L HA -0.078 4.260 4.340 -0.002 0.000 0.205 323 L C 2.506 179.404 176.870 0.046 0.000 1.073 323 L CA 2.212 57.064 54.840 0.021 0.000 0.745 323 L CB -0.785 41.273 42.059 -0.002 0.000 0.900 323 L HN 0.616 nan 8.230 nan 0.000 0.435 324 L N -2.075 119.160 121.223 0.020 0.000 2.046 324 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 324 L C 2.225 179.111 176.870 0.028 0.000 1.077 324 L CA 1.441 56.302 54.840 0.035 0.000 0.747 324 L CB -1.044 41.034 42.059 0.031 0.000 0.896 324 L HN 0.238 nan 8.230 nan 0.000 0.432 325 E N 0.271 120.478 120.200 0.012 0.000 2.097 325 E HA -0.287 4.062 4.350 -0.002 0.000 0.196 325 E C 2.236 178.832 176.600 -0.006 0.000 1.000 325 E CA 2.107 58.506 56.400 -0.001 0.000 0.804 325 E CB -0.237 29.457 29.700 -0.010 0.000 0.740 325 E HN 0.573 nan 8.360 nan 0.000 0.454 326 M N 0.446 120.049 119.600 0.005 0.000 2.229 326 M HA -0.131 4.347 4.480 -0.002 0.000 0.264 326 M C 1.949 178.278 176.300 0.048 0.000 1.063 326 M CA 1.044 56.344 55.300 0.001 0.000 1.114 326 M CB 0.187 32.801 32.600 0.023 0.000 1.387 326 M HN 0.097 nan 8.290 nan 0.000 0.420 327 L N -1.445 119.823 121.223 0.075 0.000 2.068 327 L HA -0.027 4.312 4.340 -0.002 0.000 0.204 327 L C 1.684 178.580 176.870 0.043 0.000 1.076 327 L CA 0.123 55.016 54.840 0.088 0.000 0.753 327 L CB -0.761 41.359 42.059 0.101 0.000 0.910 327 L HN 0.201 nan 8.230 nan 0.000 0.439 328 S N -0.062 115.653 115.700 0.025 0.000 2.572 328 S HA -0.071 4.397 4.470 -0.002 0.000 0.267 328 S C 0.791 175.388 174.600 -0.005 0.000 1.361 328 S CA 0.186 58.390 58.200 0.007 0.000 1.009 328 S CB 0.279 63.481 63.200 0.003 0.000 0.888 328 S HN 0.501 nan 8.310 nan 0.000 0.553 329 E N -0.172 120.019 120.200 -0.015 0.000 3.673 329 E HA -0.205 4.143 4.350 -0.002 0.000 0.309 329 E C -0.396 176.183 176.600 -0.034 0.000 0.819 329 E CA 0.667 57.045 56.400 -0.037 0.000 1.111 329 E CB -1.068 28.593 29.700 -0.064 0.000 1.561 329 E HN 0.692 nan 8.360 nan 0.000 0.450 330 R N -0.638 119.866 120.500 0.007 0.000 2.629 330 R HA -0.199 4.139 4.340 -0.002 0.000 0.225 330 R C 0.641 176.966 176.300 0.041 0.000 0.777 330 R CA 1.310 57.443 56.100 0.055 0.000 0.528 330 R CB -2.247 28.080 30.300 0.045 0.000 1.182 330 R HN 0.411 nan 8.270 nan 0.000 0.520 331 V N -1.384 118.521 119.914 -0.014 0.000 3.139 331 V HA 0.270 4.389 4.120 -0.002 0.000 0.307 331 V C -1.511 174.573 176.094 -0.017 0.000 1.095 331 V CA -1.298 60.915 62.300 -0.144 0.000 1.160 331 V CB 0.311 31.943 31.823 -0.319 0.000 1.003 331 V HN 0.163 nan 8.190 nan 0.000 0.489 332 P HA 0.367 nan 4.420 nan 0.000 0.274 332 P C 0.584 177.767 177.300 -0.194 0.000 1.237 332 P CA 0.200 63.290 63.100 -0.015 0.000 0.793 332 P CB 0.922 32.691 31.700 0.115 0.000 0.977 333 A N 1.595 124.100 122.820 -0.525 0.000 1.986 333 A HA -0.218 4.100 4.320 -0.002 0.000 0.220 333 A C 2.368 179.821 177.584 -0.217 0.000 1.171 333 A CA 2.303 53.947 52.037 -0.654 0.000 0.640 333 A CB -1.722 16.965 19.000 -0.521 0.000 0.811 333 A HN 0.567 nan 8.150 nan 0.000 0.451 334 S N -1.362 114.269 115.700 -0.114 0.000 2.413 334 S HA -0.216 4.252 4.470 -0.002 0.000 0.237 334 S C 1.514 176.007 174.600 -0.177 0.000 1.044 334 S CA 1.917 60.029 58.200 -0.146 0.000 1.024 334 S CB -0.574 62.502 63.200 -0.207 0.000 0.829 334 S HN 0.526 nan 8.310 nan 0.000 0.475 335 F N 0.529 120.405 119.950 -0.123 0.000 2.569 335 F HA 0.165 4.691 4.527 -0.002 0.000 0.295 335 F C 2.142 177.902 175.800 -0.067 0.000 1.115 335 F CA 0.480 58.432 58.000 -0.081 0.000 1.450 335 F CB -0.101 38.854 39.000 -0.076 0.000 1.107 335 F HN 0.092 nan 8.300 nan 0.000 0.563 336 V N -1.221 118.725 119.914 0.053 0.000 2.446 336 V HA -0.266 3.852 4.120 -0.002 0.000 0.244 336 V C 2.038 178.129 176.094 -0.004 0.000 1.039 336 V CA 1.270 63.552 62.300 -0.030 0.000 1.045 336 V CB -1.327 30.402 31.823 -0.155 0.000 0.681 336 V HN 0.344 nan 8.190 nan 0.000 0.459 337 Y N 2.494 122.725 120.300 -0.115 0.000 2.073 337 Y HA -0.324 4.225 4.550 -0.002 0.000 0.270 337 Y C 0.058 175.934 175.900 -0.040 0.000 1.226 337 Y CA 2.893 60.943 58.100 -0.084 0.000 1.117 337 Y CB -1.564 36.844 38.460 -0.086 0.000 0.939 337 Y HN 0.295 nan 8.280 nan 0.000 0.504 338 P HA -0.199 nan 4.420 nan 0.000 0.219 338 P C 0.886 178.308 177.300 0.202 0.000 1.144 338 P CA 1.660 64.905 63.100 0.243 0.000 0.806 338 P CB -0.060 31.711 31.700 0.118 0.000 0.771 339 L N -2.328 118.985 121.223 0.151 0.000 2.616 339 L HA 0.066 4.404 4.340 -0.002 0.000 0.229 339 L C 1.432 178.448 176.870 0.242 0.000 1.110 339 L CA 0.617 55.625 54.840 0.280 0.000 0.884 339 L CB -0.046 42.081 42.059 0.113 0.000 1.115 339 L HN -0.098 nan 8.230 nan 0.000 0.481 340 V N -5.576 114.345 119.914 0.012 0.000 3.199 340 V HA 0.248 4.366 4.120 -0.002 0.000 0.331 340 V C 1.638 177.608 176.094 -0.208 0.000 1.446 340 V CA -0.312 61.951 62.300 -0.063 0.000 1.120 340 V CB -0.011 31.729 31.823 -0.138 0.000 1.051 340 V HN 0.234 nan 8.190 nan 0.000 0.495 341 K N 2.201 122.473 120.400 -0.214 0.000 2.002 341 K HA 0.043 4.361 4.320 -0.002 0.000 0.209 341 K C 1.500 177.978 176.600 -0.203 0.000 1.048 341 K CA 2.037 58.120 56.287 -0.339 0.000 0.930 341 K CB -0.316 32.143 32.500 -0.069 0.000 0.714 341 K HN 0.623 nan 8.250 nan 0.000 0.438 342 G N 1.406 110.139 108.800 -0.110 0.000 4.250 342 G HA2 0.247 4.205 3.960 -0.002 0.000 0.295 342 G HA3 0.247 4.205 3.960 -0.002 0.000 0.295 342 G C -0.236 174.609 174.900 -0.093 0.000 1.081 342 G CA -0.203 44.848 45.100 -0.083 0.000 0.854 342 G HN 0.187 nan 8.290 nan 0.000 0.524 343 V N -0.217 119.624 119.914 -0.121 0.000 3.096 343 V HA 0.607 4.726 4.120 -0.002 0.000 0.306 343 V C 0.909 176.943 176.094 -0.102 0.000 1.088 343 V CA -0.462 61.768 62.300 -0.117 0.000 1.129 343 V CB 0.912 32.676 31.823 -0.099 0.000 1.014 343 V HN 0.381 nan 8.190 nan 0.000 0.486 344 S N 1.834 117.487 115.700 -0.079 0.000 2.624 344 S HA 0.234 4.703 4.470 -0.002 0.000 0.263 344 S C 0.743 175.285 174.600 -0.097 0.000 1.287 344 S CA 0.073 58.226 58.200 -0.077 0.000 0.990 344 S CB 0.537 63.701 63.200 -0.060 0.000 0.950 344 S HN 0.787 nan 8.310 nan 0.000 0.561 345 N N 1.292 119.936 118.700 -0.094 0.000 2.166 345 N HA -0.053 4.686 4.740 -0.002 0.000 0.186 345 N C 1.451 176.906 175.510 -0.092 0.000 1.019 345 N CA 1.524 54.522 53.050 -0.086 0.000 0.856 345 N CB -0.606 37.863 38.487 -0.030 0.000 0.993 345 N HN 0.723 nan 8.380 nan 0.000 0.426 346 E N -0.270 119.842 120.200 -0.147 0.000 2.058 346 E HA -0.167 4.181 4.350 -0.002 0.000 0.194 346 E C 2.130 178.542 176.600 -0.313 0.000 0.997 346 E CA 1.912 58.136 56.400 -0.295 0.000 0.801 346 E CB -0.786 28.674 29.700 -0.400 0.000 0.746 346 E HN 0.626 nan 8.360 nan 0.000 0.450 347 T N -0.699 113.782 114.554 -0.122 0.000 2.746 347 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 347 T C 2.040 176.800 174.700 0.099 0.000 1.039 347 T CA 1.056 63.211 62.100 0.092 0.000 1.142 347 T CB -0.483 68.417 68.868 0.054 0.000 0.866 347 T HN 0.063 nan 8.240 nan 0.000 0.444 348 I N 0.900 121.529 120.570 0.098 0.000 2.163 348 I HA -0.217 3.951 4.170 -0.002 0.000 0.243 348 I C 2.968 179.204 176.117 0.199 0.000 1.085 348 I CA 1.211 62.635 61.300 0.207 0.000 1.347 348 I CB -0.586 37.429 38.000 0.025 0.000 1.044 348 I HN 0.391 nan 8.210 nan 0.000 0.408 349 C N -0.268 119.081 119.300 0.081 0.000 2.398 349 C HA -0.244 4.215 4.460 -0.002 0.000 0.276 349 C C 2.825 177.852 174.990 0.060 0.000 1.222 349 C CA 1.033 60.075 59.018 0.039 0.000 1.746 349 C CB -1.471 26.222 27.740 -0.078 0.000 2.039 349 C HN 0.538 nan 8.230 nan 0.000 0.470 350 H N -0.103 118.948 119.070 -0.030 0.000 2.289 350 H HA -0.160 4.395 4.556 -0.002 0.000 0.296 350 H C 2.128 177.487 175.328 0.052 0.000 1.091 350 H CA 2.085 58.139 56.048 0.011 0.000 1.274 350 H CB -0.888 28.968 29.762 0.156 0.000 1.364 350 H HN 0.557 nan 8.280 nan 0.000 0.490 351 F N 0.405 120.515 119.950 0.265 0.000 2.120 351 F HA -0.220 4.305 4.527 -0.002 0.000 0.300 351 F C 2.907 178.662 175.800 -0.075 0.000 1.095 351 F CA 0.741 58.768 58.000 0.045 0.000 1.249 351 F CB -0.321 38.549 39.000 -0.215 0.000 0.995 351 F HN 0.083 nan 8.300 nan 0.000 0.480 352 L N -0.486 120.768 121.223 0.052 0.000 2.353 352 L HA -0.169 4.170 4.340 -0.002 0.000 0.220 352 L C 2.448 179.324 176.870 0.010 0.000 1.133 352 L CA 0.554 55.367 54.840 -0.044 0.000 0.798 352 L CB -0.674 41.393 42.059 0.014 0.000 0.922 352 L HN 0.123 nan 8.230 nan 0.000 0.445 353 A N -1.239 121.603 122.820 0.037 0.000 2.172 353 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 353 A C 1.634 179.121 177.584 -0.162 0.000 1.154 353 A CA 1.116 53.092 52.037 -0.103 0.000 0.701 353 A CB -0.490 18.370 19.000 -0.232 0.000 0.789 353 A HN 0.461 nan 8.150 nan 0.000 0.465 354 Y N -1.665 118.628 120.300 -0.010 0.000 2.458 354 Y HA 0.313 4.862 4.550 -0.002 0.000 0.254 354 Y C -0.113 175.775 175.900 -0.020 0.000 1.120 354 Y CA -0.405 57.697 58.100 0.004 0.000 1.282 354 Y CB 0.583 39.063 38.460 0.034 0.000 1.109 354 Y HN 0.077 nan 8.280 nan 0.000 0.526 355 L N 0.072 121.338 121.223 0.073 0.000 2.265 355 L HA 0.362 4.700 4.340 -0.002 0.000 0.289 355 L C 0.021 176.894 176.870 0.006 0.000 1.033 355 L CA -0.642 54.212 54.840 0.024 0.000 0.814 355 L CB 1.357 43.392 42.059 -0.039 0.000 1.203 355 L HN -0.211 nan 8.230 nan 0.000 0.423 356 S N 1.804 117.512 115.700 0.013 0.000 2.449 356 S HA 0.715 5.183 4.470 -0.002 0.000 0.310 356 S C 0.734 175.332 174.600 -0.004 0.000 1.096 356 S CA 0.329 58.532 58.200 0.004 0.000 1.095 356 S CB 0.828 64.035 63.200 0.012 0.000 1.007 356 S HN 1.072 nan 8.310 nan 0.000 0.474 357 G N 4.787 113.578 108.800 -0.015 0.000 2.687 357 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.303 357 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.303 357 G C 0.837 175.718 174.900 -0.032 0.000 1.209 357 G CA 0.565 45.652 45.100 -0.021 0.000 0.968 357 G HN 0.623 nan 8.290 nan 0.000 0.549 358 E N 1.195 121.381 120.200 -0.024 0.000 2.152 358 E HA -0.018 4.331 4.350 -0.002 0.000 0.192 358 E C 2.674 179.253 176.600 -0.035 0.000 0.983 358 E CA 1.388 57.768 56.400 -0.032 0.000 0.818 358 E CB -0.206 29.481 29.700 -0.023 0.000 0.758 358 E HN 0.656 nan 8.360 nan 0.000 0.467 359 K N 0.557 120.947 120.400 -0.016 0.000 2.057 359 K HA -0.185 4.134 4.320 -0.002 0.000 0.207 359 K C 2.155 178.757 176.600 0.003 0.000 1.049 359 K CA 1.196 57.484 56.287 0.002 0.000 0.931 359 K CB -0.215 32.300 32.500 0.025 0.000 0.714 359 K HN 0.137 nan 8.250 nan 0.000 0.440 360 E N 0.802 120.988 120.200 -0.024 0.000 2.035 360 E HA -0.222 4.127 4.350 -0.002 0.000 0.204 360 E C 2.159 178.699 176.600 -0.101 0.000 1.025 360 E CA 1.886 58.250 56.400 -0.059 0.000 0.835 360 E CB -0.409 29.236 29.700 -0.092 0.000 0.764 360 E HN 0.382 nan 8.360 nan 0.000 0.457 361 G N 1.455 110.177 108.800 -0.129 0.000 2.485 361 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.221 361 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.221 361 G C 1.472 176.277 174.900 -0.158 0.000 1.115 361 G CA 0.834 45.834 45.100 -0.167 0.000 0.751 361 G HN 0.297 nan 8.290 nan 0.000 0.567 362 L N -0.703 120.438 121.223 -0.136 0.000 2.071 362 L HA 0.193 4.532 4.340 -0.002 0.000 0.201 362 L C 2.499 179.234 176.870 -0.227 0.000 1.076 362 L CA 1.420 56.114 54.840 -0.243 0.000 0.755 362 L CB -0.951 40.980 42.059 -0.214 0.000 0.915 362 L HN 0.267 nan 8.230 nan 0.000 0.445 363 F N 1.456 121.305 119.950 -0.169 0.000 2.154 363 F HA -0.296 4.230 4.527 -0.002 0.000 0.301 363 F C 2.479 178.277 175.800 -0.003 0.000 1.087 363 F CA 1.956 59.924 58.000 -0.053 0.000 1.274 363 F CB -0.029 38.957 39.000 -0.023 0.000 1.009 363 F HN 0.081 nan 8.300 nan 0.000 0.485 364 K N -0.782 119.703 120.400 0.141 0.000 2.062 364 K HA -0.154 4.165 4.320 -0.002 0.000 0.205 364 K C 2.399 179.061 176.600 0.104 0.000 1.051 364 K CA 1.343 57.689 56.287 0.098 0.000 0.941 364 K CB -0.585 31.693 32.500 -0.369 0.000 0.719 364 K HN 0.230 nan 8.250 nan 0.000 0.440 365 S N 0.283 115.953 115.700 -0.050 0.000 2.400 365 S HA -0.167 4.302 4.470 -0.002 0.000 0.232 365 S C 1.746 176.369 174.600 0.039 0.000 1.025 365 S CA 1.138 59.305 58.200 -0.055 0.000 0.993 365 S CB -0.224 62.851 63.200 -0.208 0.000 0.808 365 S HN 0.389 nan 8.310 nan 0.000 0.478 366 Y N -0.439 119.853 120.300 -0.014 0.000 2.490 366 Y HA 0.149 4.698 4.550 -0.002 0.000 0.285 366 Y C 2.154 178.028 175.900 -0.043 0.000 1.117 366 Y CA -0.295 57.771 58.100 -0.057 0.000 1.262 366 Y CB 0.089 38.456 38.460 -0.155 0.000 1.043 366 Y HN 0.264 nan 8.280 nan 0.000 0.553 367 L N 0.098 121.411 121.223 0.149 0.000 2.141 367 L HA -0.180 4.159 4.340 -0.002 0.000 0.209 367 L C 1.791 178.868 176.870 0.346 0.000 1.094 367 L CA 1.536 56.513 54.840 0.228 0.000 0.763 367 L CB -0.839 41.466 42.059 0.410 0.000 0.908 367 L HN 0.253 nan 8.230 nan 0.000 0.437 368 L N -1.122 120.275 121.223 0.290 0.000 2.270 368 L HA -0.078 4.261 4.340 -0.002 0.000 0.210 368 L C 2.416 179.370 176.870 0.141 0.000 1.104 368 L CA 0.927 55.880 54.840 0.189 0.000 0.804 368 L CB -1.178 40.979 42.059 0.163 0.000 0.937 368 L HN 0.240 nan 8.230 nan 0.000 0.450 369 K N 0.442 120.937 120.400 0.158 0.000 2.026 369 K HA -0.065 4.254 4.320 -0.002 0.000 0.208 369 K C 2.094 178.757 176.600 0.106 0.000 1.048 369 K CA 1.187 57.551 56.287 0.128 0.000 0.929 369 K CB -0.109 32.485 32.500 0.157 0.000 0.713 369 K HN 0.281 nan 8.250 nan 0.000 0.439 370 I N 1.038 121.669 120.570 0.102 0.000 2.439 370 I HA -0.224 3.944 4.170 -0.002 0.000 0.251 370 I C 2.591 178.751 176.117 0.071 0.000 1.139 370 I CA 0.858 62.193 61.300 0.058 0.000 1.438 370 I CB -0.159 37.816 38.000 -0.042 0.000 1.085 370 I HN 0.162 nan 8.210 nan 0.000 0.427 371 K N 1.192 121.682 120.400 0.148 0.000 2.025 371 K HA -0.123 4.196 4.320 -0.002 0.000 0.207 371 K C 0.640 177.294 176.600 0.091 0.000 1.049 371 K CA 1.203 57.595 56.287 0.175 0.000 0.933 371 K CB 0.097 32.733 32.500 0.228 0.000 0.714 371 K HN 0.276 nan 8.250 nan 0.000 0.438 372 N N -0.619 118.124 118.700 0.071 0.000 2.476 372 N HA -0.006 4.733 4.740 -0.002 0.000 0.287 372 N C 0.320 175.864 175.510 0.057 0.000 1.262 372 N CA 0.935 54.014 53.050 0.049 0.000 0.980 372 N CB 0.236 38.741 38.487 0.031 0.000 1.163 372 N HN 0.291 nan 8.380 nan 0.000 0.592 373 T N -3.141 111.440 114.554 0.044 0.000 9.297 373 T HA -0.365 3.984 4.350 -0.002 0.000 0.393 373 T C 1.060 175.791 174.700 0.051 0.000 1.628 373 T CA 2.035 64.161 62.100 0.043 0.000 2.547 373 T CB -1.532 67.367 68.868 0.051 0.000 2.891 373 T HN 0.593 nan 8.240 nan 0.000 1.219 374 K N 1.063 121.503 120.400 0.067 0.000 2.228 374 K HA -0.048 4.271 4.320 -0.002 0.000 0.205 374 K C 1.428 178.058 176.600 0.050 0.000 1.045 374 K CA 1.360 57.694 56.287 0.079 0.000 0.931 374 K CB -0.698 31.853 32.500 0.086 0.000 0.727 374 K HN 0.903 nan 8.250 nan 0.000 0.458 375 L N 1.118 122.363 121.223 0.037 0.000 2.700 375 L HA -0.038 4.301 4.340 -0.002 0.000 0.272 375 L C 0.768 177.650 176.870 0.021 0.000 1.176 375 L CA 0.107 54.961 54.840 0.024 0.000 0.961 375 L CB 0.599 42.669 42.059 0.018 0.000 1.249 375 L HN -0.047 nan 8.230 nan 0.000 0.487 376 E N 3.202 123.412 120.200 0.017 0.000 2.358 376 E HA -0.089 4.260 4.350 -0.002 0.000 0.195 376 E C 0.893 177.499 176.600 0.010 0.000 1.010 376 E CA 0.566 56.973 56.400 0.012 0.000 0.856 376 E CB 0.057 29.763 29.700 0.010 0.000 0.795 376 E HN 0.872 nan 8.360 nan 0.000 0.504 377 K N -0.418 119.988 120.400 0.009 0.000 1.941 377 K HA -0.251 4.068 4.320 -0.002 0.000 0.187 377 K C 0.621 177.226 176.600 0.008 0.000 1.490 377 K CA 1.445 57.736 56.287 0.008 0.000 0.446 377 K CB -1.657 30.848 32.500 0.008 0.000 0.688 377 K HN 0.192 nan 8.250 nan 0.000 0.803 378 I N 0.800 121.376 120.570 0.010 0.000 3.060 378 I HA 0.254 4.422 4.170 -0.002 0.000 0.285 378 I C -0.008 176.119 176.117 0.017 0.000 1.190 378 I CA 0.323 61.632 61.300 0.015 0.000 1.363 378 I CB 0.744 38.754 38.000 0.017 0.000 1.396 378 I HN 0.814 nan 8.210 nan 0.000 0.607 379 N N 3.034 121.750 118.700 0.026 0.000 3.174 379 N HA 0.018 4.756 4.740 -0.002 0.000 0.262 379 N C -0.861 174.664 175.510 0.026 0.000 1.657 379 N CA 0.983 54.049 53.050 0.027 0.000 1.671 379 N CB -1.024 37.472 38.487 0.015 0.000 0.798 379 N HN 1.424 nan 8.380 nan 0.000 0.491 380 G N 2.051 110.876 108.800 0.042 0.000 2.428 380 G HA2 0.522 4.481 3.960 -0.002 0.000 0.304 380 G HA3 0.522 4.481 3.960 -0.002 0.000 0.304 380 G C 0.349 175.289 174.900 0.067 0.000 1.303 380 G CA 1.154 46.276 45.100 0.037 0.000 0.825 380 G HN 0.809 nan 8.290 nan 0.000 0.484 381 E N -1.230 119.005 120.200 0.058 0.000 4.430 381 E HA -0.451 3.897 4.350 -0.002 0.000 0.191 381 E C 1.407 178.117 176.600 0.183 0.000 1.304 381 E CA 2.849 59.302 56.400 0.088 0.000 2.098 381 E CB -1.291 28.444 29.700 0.058 0.000 1.915 381 E HN 0.616 nan 8.360 nan 0.000 0.266 382 Y N 0.280 120.578 120.300 -0.003 0.000 2.079 382 Y HA -0.132 4.417 4.550 -0.002 0.000 0.267 382 Y C 2.747 178.644 175.900 -0.005 0.000 1.104 382 Y CA 1.017 59.115 58.100 -0.003 0.000 1.086 382 Y CB -0.460 37.998 38.460 -0.003 0.000 0.989 382 Y HN 0.117 nan 8.280 nan 0.000 0.477 383 L N 0.335 121.650 121.223 0.153 0.000 2.085 383 L HA -0.346 3.993 4.340 -0.002 0.000 0.218 383 L C 2.135 179.012 176.870 0.012 0.000 1.080 383 L CA 1.647 56.517 54.840 0.049 0.000 0.776 383 L CB -0.534 41.555 42.059 0.050 0.000 0.891 383 L HN 0.349 nan 8.230 nan 0.000 0.437 384 I N -1.216 119.371 120.570 0.028 0.000 2.252 384 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 384 I C 2.528 178.642 176.117 -0.006 0.000 1.102 384 I CA 1.259 62.565 61.300 0.010 0.000 1.385 384 I CB -0.321 37.690 38.000 0.018 0.000 1.064 384 I HN 0.297 nan 8.210 nan 0.000 0.414 385 R N 0.610 121.107 120.500 -0.005 0.000 2.119 385 R HA -0.062 4.277 4.340 -0.002 0.000 0.222 385 R C 2.174 178.432 176.300 -0.069 0.000 1.088 385 R CA 0.650 56.734 56.100 -0.027 0.000 0.984 385 R CB -0.123 30.172 30.300 -0.009 0.000 0.884 385 R HN 0.360 nan 8.270 nan 0.000 0.447 386 K N 0.079 120.411 120.400 -0.112 0.000 2.147 386 K HA -0.068 4.251 4.320 -0.002 0.000 0.205 386 K C 2.046 178.603 176.600 -0.071 0.000 1.049 386 K CA 1.288 57.500 56.287 -0.125 0.000 0.936 386 K CB -0.184 32.215 32.500 -0.168 0.000 0.722 386 K HN 0.243 nan 8.250 nan 0.000 0.446 387 G N 0.980 109.750 108.800 -0.050 0.000 2.498 387 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.219 387 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.219 387 G C 0.991 175.872 174.900 -0.031 0.000 1.119 387 G CA 0.774 45.855 45.100 -0.033 0.000 0.766 387 G HN 0.336 nan 8.290 nan 0.000 0.552 388 I N -1.013 119.535 120.570 -0.035 0.000 5.428 388 I HA -0.186 3.982 4.170 -0.002 0.000 0.288 388 I C 0.887 176.992 176.117 -0.020 0.000 1.813 388 I CA 0.901 62.183 61.300 -0.030 0.000 2.030 388 I CB -1.632 36.353 38.000 -0.026 0.000 3.341 388 I HN 0.342 nan 8.210 nan 0.000 0.170 389 T N -0.386 114.158 114.554 -0.016 0.000 2.910 389 T HA 0.803 5.152 4.350 -0.002 0.000 0.293 389 T C 0.290 174.987 174.700 -0.004 0.000 1.015 389 T CA 0.597 62.692 62.100 -0.010 0.000 1.094 389 T CB 1.440 70.303 68.868 -0.008 0.000 0.968 389 T HN 0.393 nan 8.240 nan 0.000 0.521 390 S N 1.083 116.781 115.700 -0.002 0.000 2.661 390 S HA 0.897 5.365 4.470 -0.002 0.000 0.285 390 S C 0.365 174.966 174.600 0.003 0.000 1.138 390 S CA -0.398 57.804 58.200 0.002 0.000 0.855 390 S CB 1.144 64.345 63.200 0.001 0.000 1.136 390 S HN 1.851 nan 8.310 nan 0.000 0.484 391 G N 1.374 110.178 108.800 0.006 0.000 2.782 391 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.228 391 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.228 391 G C -0.087 174.815 174.900 0.004 0.000 1.372 391 G CA 0.111 45.214 45.100 0.005 0.000 0.862 391 G HN 0.750 nan 8.290 nan 0.000 0.547 392 K N -0.242 120.160 120.400 0.002 0.000 2.442 392 K HA 0.063 4.382 4.320 -0.002 0.000 0.200 392 K C 2.250 178.848 176.600 -0.003 0.000 1.045 392 K CA 1.629 57.916 56.287 0.001 0.000 0.937 392 K CB -0.182 32.318 32.500 0.001 0.000 0.757 392 K HN 0.549 nan 8.250 nan 0.000 0.474 393 I N 0.690 121.257 120.570 -0.005 0.000 2.142 393 I HA -0.286 3.883 4.170 -0.002 0.000 0.240 393 I C 2.075 178.186 176.117 -0.010 0.000 1.078 393 I CA 1.267 62.561 61.300 -0.009 0.000 1.343 393 I CB -0.294 37.701 38.000 -0.009 0.000 1.046 393 I HN 0.091 nan 8.210 nan 0.000 0.405 394 I N 0.899 121.467 120.570 -0.004 0.000 2.161 394 I HA -0.387 3.782 4.170 -0.002 0.000 0.246 394 I C 2.585 178.700 176.117 -0.004 0.000 1.048 394 I CA 2.003 63.303 61.300 0.000 0.000 1.314 394 I CB -1.094 36.912 38.000 0.010 0.000 1.014 394 I HN 0.377 nan 8.210 nan 0.000 0.418 395 G N 0.109 108.906 108.800 -0.005 0.000 2.421 395 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.216 395 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.216 395 G C 1.470 176.355 174.900 -0.025 0.000 1.171 395 G CA 0.814 45.908 45.100 -0.009 0.000 0.775 395 G HN 0.498 nan 8.290 nan 0.000 0.543 396 E N -0.101 120.082 120.200 -0.028 0.000 2.106 396 E HA -0.065 4.284 4.350 -0.002 0.000 0.192 396 E C 2.660 179.228 176.600 -0.054 0.000 0.984 396 E CA 1.008 57.382 56.400 -0.044 0.000 0.806 396 E CB -0.245 29.432 29.700 -0.038 0.000 0.750 396 E HN 0.328 nan 8.360 nan 0.000 0.458 397 V N 1.158 121.048 119.914 -0.040 0.000 2.358 397 V HA -0.204 3.915 4.120 -0.002 0.000 0.246 397 V C 2.002 178.070 176.094 -0.043 0.000 1.047 397 V CA 1.328 63.604 62.300 -0.040 0.000 1.035 397 V CB -0.312 31.494 31.823 -0.027 0.000 0.658 397 V HN 0.228 nan 8.190 nan 0.000 0.452 398 L N 0.377 121.580 121.223 -0.034 0.000 1.970 398 L HA -0.226 4.113 4.340 -0.002 0.000 0.212 398 L C 2.785 179.621 176.870 -0.057 0.000 1.071 398 L CA 2.614 57.434 54.840 -0.032 0.000 0.751 398 L CB -0.775 41.275 42.059 -0.016 0.000 0.889 398 L HN 0.573 nan 8.230 nan 0.000 0.432 399 E N 0.473 120.627 120.200 -0.077 0.000 2.097 399 E HA -0.296 4.053 4.350 -0.002 0.000 0.196 399 E C 2.174 178.669 176.600 -0.176 0.000 1.000 399 E CA 1.627 57.943 56.400 -0.140 0.000 0.804 399 E CB -0.013 29.594 29.700 -0.154 0.000 0.740 399 E HN 0.246 nan 8.360 nan 0.000 0.454 400 K N -0.158 120.161 120.400 -0.135 0.000 2.365 400 K HA 0.024 4.343 4.320 -0.002 0.000 0.197 400 K C 1.938 178.472 176.600 -0.110 0.000 1.042 400 K CA 0.451 56.656 56.287 -0.137 0.000 0.987 400 K CB 0.100 32.533 32.500 -0.112 0.000 0.779 400 K HN 0.255 nan 8.250 nan 0.000 0.484 401 I N 0.857 121.377 120.570 -0.084 0.000 2.193 401 I HA -0.271 3.897 4.170 -0.002 0.000 0.240 401 I C 2.300 178.376 176.117 -0.068 0.000 1.084 401 I CA 0.812 62.074 61.300 -0.063 0.000 1.365 401 I CB -0.151 37.824 38.000 -0.042 0.000 1.064 401 I HN 0.167 nan 8.210 nan 0.000 0.410 402 L N 0.133 121.312 121.223 -0.073 0.000 2.079 402 L HA -0.249 4.089 4.340 -0.002 0.000 0.210 402 L C 2.499 179.313 176.870 -0.092 0.000 1.081 402 L CA 1.415 56.217 54.840 -0.062 0.000 0.752 402 L CB -0.172 41.858 42.059 -0.047 0.000 0.896 402 L HN 0.226 nan 8.230 nan 0.000 0.433 403 M N 0.409 119.909 119.600 -0.167 0.000 2.435 403 M HA -0.208 4.271 4.480 -0.002 0.000 0.262 403 M C 1.906 178.125 176.300 -0.134 0.000 1.065 403 M CA 1.790 56.965 55.300 -0.209 0.000 1.076 403 M CB -0.455 31.977 32.600 -0.281 0.000 1.403 403 M HN 0.432 nan 8.290 nan 0.000 0.454 404 K N -2.244 118.098 120.400 -0.097 0.000 2.391 404 K HA 0.054 4.372 4.320 -0.002 0.000 0.197 404 K C 1.789 178.365 176.600 -0.039 0.000 1.087 404 K CA 0.138 56.385 56.287 -0.067 0.000 1.012 404 K CB -0.164 32.299 32.500 -0.063 0.000 0.925 404 K HN 0.160 nan 8.250 nan 0.000 0.547 405 K N 1.532 121.912 120.400 -0.033 0.000 2.439 405 K HA -0.013 4.305 4.320 -0.002 0.000 0.197 405 K C 1.559 178.158 176.600 -0.001 0.000 1.041 405 K CA 0.509 56.788 56.287 -0.013 0.000 0.970 405 K CB -0.022 32.473 32.500 -0.008 0.000 0.773 405 K HN 0.268 nan 8.250 nan 0.000 0.479 406 L N -1.559 119.661 121.223 -0.005 0.000 2.591 406 L HA 0.200 4.538 4.340 -0.002 0.000 0.228 406 L C -0.299 176.574 176.870 0.005 0.000 1.133 406 L CA 1.013 55.859 54.840 0.010 0.000 0.880 406 L CB 0.323 42.395 42.059 0.021 0.000 1.033 406 L HN -0.062 nan 8.230 nan 0.000 0.450 407 D N -0.185 120.214 120.400 -0.003 0.000 2.520 407 D HA 0.541 5.180 4.640 -0.002 0.000 0.223 407 D C 0.666 176.973 176.300 0.012 0.000 1.186 407 D CA 0.514 54.518 54.000 0.005 0.000 0.821 407 D CB 1.082 41.880 40.800 -0.004 0.000 1.072 407 D HN 0.366 nan 8.370 nan 0.000 0.518 408 G N 0.644 109.449 108.800 0.008 0.000 2.146 408 G HA2 0.304 4.262 3.960 -0.002 0.000 0.261 408 G HA3 0.304 4.262 3.960 -0.002 0.000 0.261 408 G C -2.203 172.699 174.900 0.003 0.000 1.745 408 G CA -0.998 44.107 45.100 0.009 0.000 0.905 408 G HN -0.136 nan 8.290 nan 0.000 0.746 409 D N 1.524 121.928 120.400 0.006 0.000 2.256 409 D HA 0.740 5.379 4.640 -0.002 0.000 0.246 409 D C 0.664 176.966 176.300 0.003 0.000 1.042 409 D CA -0.204 53.798 54.000 0.003 0.000 0.841 409 D CB 2.059 42.863 40.800 0.006 0.000 1.223 409 D HN 0.279 nan 8.370 nan 0.000 0.470 410 T N 0.493 115.047 114.554 0.000 0.000 3.030 410 T HA 0.263 4.612 4.350 -0.002 0.000 0.274 410 T C 1.211 175.912 174.700 0.001 0.000 1.187 410 T CA -0.549 61.551 62.100 0.000 0.000 0.949 410 T CB 0.574 69.441 68.868 -0.002 0.000 2.268 410 T HN 0.183 nan 8.240 nan 0.000 0.554 411 R N 0.854 121.354 120.500 0.000 0.000 2.335 411 R HA 0.147 4.486 4.340 -0.002 0.000 0.223 411 R C 0.146 176.447 176.300 0.001 0.000 0.940 411 R CA 0.295 56.396 56.100 0.001 0.000 1.086 411 R CB -0.287 30.014 30.300 0.001 0.000 1.073 411 R HN 0.658 nan 8.270 nan 0.000 0.504 412 D N -0.230 120.170 120.400 -0.000 0.000 2.853 412 D HA -0.274 4.364 4.640 -0.002 0.000 0.198 412 D C 1.206 177.506 176.300 -0.000 0.000 1.076 412 D CA 2.015 56.015 54.000 -0.001 0.000 1.019 412 D CB -0.203 40.599 40.800 0.003 0.000 1.115 412 D HN 0.345 nan 8.370 nan 0.000 0.409 413 E N 0.721 120.922 120.200 0.000 0.000 2.057 413 E HA 0.001 4.350 4.350 -0.002 0.000 0.190 413 E C 1.714 178.312 176.600 -0.004 0.000 0.969 413 E CA 1.584 57.984 56.400 -0.001 0.000 0.812 413 E CB -0.209 29.491 29.700 0.000 0.000 0.777 413 E HN 0.435 nan 8.360 nan 0.000 0.455 414 E N 0.091 120.288 120.200 -0.004 0.000 2.267 414 E HA -0.235 4.113 4.350 -0.002 0.000 0.197 414 E C 1.519 178.114 176.600 -0.009 0.000 0.998 414 E CA 1.005 57.401 56.400 -0.006 0.000 0.830 414 E CB 0.052 29.749 29.700 -0.005 0.000 0.751 414 E HN 0.249 nan 8.360 nan 0.000 0.491 415 E N 0.630 120.824 120.200 -0.010 0.000 2.058 415 E HA -0.202 4.146 4.350 -0.002 0.000 0.194 415 E C 2.251 178.840 176.600 -0.017 0.000 0.997 415 E CA 1.264 57.656 56.400 -0.014 0.000 0.801 415 E CB -0.223 29.468 29.700 -0.015 0.000 0.746 415 E HN 0.499 nan 8.360 nan 0.000 0.450 416 I N 0.986 121.547 120.570 -0.014 0.000 2.163 416 I HA -0.247 3.922 4.170 -0.002 0.000 0.240 416 I C 2.541 178.649 176.117 -0.015 0.000 1.081 416 I CA 0.929 62.219 61.300 -0.016 0.000 1.353 416 I CB -0.600 37.393 38.000 -0.012 0.000 1.054 416 I HN 0.037 nan 8.210 nan 0.000 0.407 417 L N 0.653 121.869 121.223 -0.012 0.000 2.450 417 L HA -0.218 4.121 4.340 -0.002 0.000 0.225 417 L C 2.369 179.232 176.870 -0.013 0.000 1.145 417 L CA 1.299 56.132 54.840 -0.011 0.000 0.801 417 L CB -0.531 41.523 42.059 -0.009 0.000 0.924 417 L HN 0.443 nan 8.230 nan 0.000 0.447 418 E N -0.617 119.574 120.200 -0.014 0.000 2.340 418 E HA -0.123 4.225 4.350 -0.002 0.000 0.198 418 E C 2.029 178.617 176.600 -0.020 0.000 0.961 418 E CA -0.020 56.371 56.400 -0.016 0.000 0.905 418 E CB 0.361 30.052 29.700 -0.015 0.000 0.884 418 E HN 0.185 nan 8.360 nan 0.000 0.491 419 E N 0.571 120.757 120.200 -0.022 0.000 2.042 419 E HA -0.097 4.251 4.350 -0.002 0.000 0.189 419 E C 2.232 178.816 176.600 -0.027 0.000 0.974 419 E CA 1.526 57.909 56.400 -0.028 0.000 0.806 419 E CB -0.041 29.640 29.700 -0.032 0.000 0.769 419 E HN 0.264 nan 8.360 nan 0.000 0.451 420 V N 0.779 120.680 119.914 -0.022 0.000 2.392 420 V HA -0.234 3.885 4.120 -0.002 0.000 0.249 420 V C 2.688 178.771 176.094 -0.019 0.000 1.059 420 V CA 1.834 64.122 62.300 -0.020 0.000 1.051 420 V CB -1.187 30.626 31.823 -0.017 0.000 0.658 420 V HN 0.201 nan 8.190 nan 0.000 0.455 421 L N 1.769 122.981 121.223 -0.018 0.000 2.046 421 L HA 0.023 4.362 4.340 -0.002 0.000 0.208 421 L C 2.625 179.485 176.870 -0.018 0.000 1.077 421 L CA 2.361 57.192 54.840 -0.016 0.000 0.747 421 L CB -0.976 41.074 42.059 -0.014 0.000 0.896 421 L HN 0.246 nan 8.230 nan 0.000 0.432 422 A N -1.172 121.635 122.820 -0.021 0.000 1.978 422 A HA -0.204 4.115 4.320 -0.002 0.000 0.220 422 A C 2.377 179.947 177.584 -0.024 0.000 1.170 422 A CA 2.102 54.125 52.037 -0.023 0.000 0.636 422 A CB -0.884 18.098 19.000 -0.029 0.000 0.810 422 A HN 0.587 nan 8.150 nan 0.000 0.448 423 S N -1.142 114.543 115.700 -0.024 0.000 2.377 423 S HA 0.095 4.564 4.470 -0.002 0.000 0.223 423 S C 0.755 175.344 174.600 -0.019 0.000 1.030 423 S CA 0.112 58.298 58.200 -0.023 0.000 0.970 423 S CB -0.355 62.831 63.200 -0.024 0.000 0.830 423 S HN 0.421 nan 8.310 nan 0.000 0.473 424 L N 2.238 123.451 121.223 -0.017 0.000 2.464 424 L HA 0.148 4.487 4.340 -0.002 0.000 0.264 424 L C 0.606 177.468 176.870 -0.013 0.000 1.199 424 L CA 0.477 55.309 54.840 -0.014 0.000 0.818 424 L CB -0.388 41.663 42.059 -0.013 0.000 1.102 424 L HN 0.291 nan 8.230 nan 0.000 0.473 425 E N 0.920 121.113 120.200 -0.012 0.000 2.440 425 E HA -0.247 4.102 4.350 -0.002 0.000 0.246 425 E C -0.166 176.427 176.600 -0.012 0.000 1.165 425 E CA 0.821 57.215 56.400 -0.011 0.000 0.726 425 E CB -1.297 28.397 29.700 -0.010 0.000 1.271 425 E HN 0.880 nan 8.360 nan 0.000 0.397 426 T N -1.092 113.454 114.554 -0.013 0.000 3.664 426 T HA -0.019 4.329 4.350 -0.002 0.000 0.301 426 T C -0.693 173.999 174.700 -0.013 0.000 0.877 426 T CA 0.048 62.140 62.100 -0.013 0.000 0.864 426 T CB 0.547 69.406 68.868 -0.016 0.000 1.209 426 T HN 0.394 nan 8.240 nan 0.000 0.764 427 E N 0.955 121.148 120.200 -0.012 0.000 7.284 427 E HA -0.094 4.255 4.350 -0.002 0.000 0.335 427 E C -0.670 175.922 176.600 -0.013 0.000 0.856 427 E CA 0.986 57.379 56.400 -0.012 0.000 1.267 427 E CB -1.279 28.415 29.700 -0.010 0.000 0.931 427 E HN 0.642 nan 8.360 nan 0.000 0.275 428 G N 3.920 112.712 108.800 -0.013 0.000 2.954 428 G HA2 0.472 4.431 3.960 -0.002 0.000 0.290 428 G HA3 0.472 4.431 3.960 -0.002 0.000 0.290 428 G C -0.048 174.844 174.900 -0.013 0.000 1.574 428 G CA 0.435 45.526 45.100 -0.014 0.000 1.088 428 G HN 0.777 nan 8.290 nan 0.000 0.557 429 K N -0.162 120.232 120.400 -0.011 0.000 4.789 429 K HA -0.205 4.114 4.320 -0.002 0.000 0.215 429 K C -1.137 175.457 176.600 -0.009 0.000 1.488 429 K CA 1.055 57.336 56.287 -0.010 0.000 0.622 429 K CB -0.886 31.608 32.500 -0.010 0.000 0.708 429 K HN 1.442 nan 8.250 nan 0.000 0.620 430 L N -0.366 120.851 121.223 -0.009 0.000 2.982 430 L HA 0.567 4.906 4.340 -0.002 0.000 0.262 430 L C -1.428 175.436 176.870 -0.009 0.000 0.932 430 L CA 1.323 56.158 54.840 -0.009 0.000 1.058 430 L CB 1.055 43.109 42.059 -0.008 0.000 1.665 430 L HN 1.431 nan 8.230 nan 0.000 0.499 431 A N 0.000 122.814 122.820 -0.010 0.000 2.254 431 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 431 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 431 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 431 A HN 0.000 nan 8.150 nan 0.000 0.486