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 1xi9_1_D DATA FIRST_RESID 2 DATA SEQUENCE IRASKRALSV EXXXXXXXXP ARELEKKGIK VIRLNIGDPV KFDFQPPEHM DATA SEQUENCE KEAYCKAIKE GHNYYGDSEG LPELRKAIVE REKRKNGVDI TPDDVRVTAA DATA SEQUENCE VTEALQLIFG ALLDPGDEIL VPGPSYPPYT GLVKFYGGKP VEYRTIEEED DATA SEQUENCE WQPDIDDIRK KITDRTKAIA VINPNNPTGA LYDKKTLEEI LNIAGEYEIP DATA SEQUENCE VISDEIYDLM TYEGEHISPG SLTKDVPVIV MNGLSKVYFA TGWRLGYMYF DATA SEQUENCE VDPENKLSEV REAIDRLARI RLCPNTPAQF AAIAGLTGPM DYLKEYMKKL DATA SEQUENCE KERRDYIYKR LNEIPGISTT KPQGAFYIFP KIEVGPWKND KEFVLDVLHN DATA SEQUENCE AHVLFVHGSG FGEYGAGHFR AVFLPPIEIL EEAMDRFEKF MKER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.119 176.117 0.004 0.000 1.063 2 I CA 0.000 61.302 61.300 0.004 0.000 1.566 2 I CB 0.000 38.003 38.000 0.005 0.000 1.214 3 R N 3.741 124.243 120.500 0.003 0.000 2.428 3 R HA 0.930 5.270 4.340 -0.000 0.000 0.294 3 R C 0.114 176.417 176.300 0.005 0.000 1.000 3 R CA 0.053 56.154 56.100 0.003 0.000 0.960 3 R CB 1.220 31.520 30.300 0.001 0.000 1.076 3 R HN 0.909 nan 8.270 nan 0.000 0.475 4 A N 1.571 124.395 122.820 0.006 0.000 2.332 4 A HA 0.528 4.848 4.320 -0.000 0.000 0.258 4 A C 0.863 178.452 177.584 0.008 0.000 1.087 4 A CA 0.242 52.285 52.037 0.011 0.000 0.802 4 A CB 0.069 19.078 19.000 0.014 0.000 1.042 4 A HN 1.775 nan 8.150 nan 0.000 0.489 5 S N 0.823 116.529 115.700 0.011 0.000 2.566 5 S HA 0.368 4.838 4.470 -0.000 0.000 0.280 5 S C 1.403 175.998 174.600 -0.008 0.000 1.343 5 S CA 0.326 58.524 58.200 -0.003 0.000 1.036 5 S CB 0.718 63.913 63.200 -0.009 0.000 0.866 5 S HN 1.332 nan 8.310 nan 0.000 0.526 6 K N 2.719 123.104 120.400 -0.026 0.000 2.009 6 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 6 K C 2.301 178.880 176.600 -0.035 0.000 1.049 6 K CA 2.047 58.316 56.287 -0.030 0.000 0.929 6 K CB -1.413 31.063 32.500 -0.039 0.000 0.714 6 K HN 0.939 nan 8.250 nan 0.000 0.440 7 R N -0.073 120.380 120.500 -0.079 0.000 2.091 7 R HA 0.038 4.378 4.340 -0.000 0.000 0.238 7 R C 2.493 178.819 176.300 0.043 0.000 1.136 7 R CA 1.645 57.676 56.100 -0.116 0.000 0.959 7 R CB -0.701 29.368 30.300 -0.385 0.000 0.856 7 R HN 0.320 nan 8.270 nan 0.000 0.437 8 A N 1.248 124.129 122.820 0.102 0.000 2.066 8 A HA 0.130 4.450 4.320 -0.000 0.000 0.218 8 A C 2.773 180.400 177.584 0.071 0.000 1.157 8 A CA 1.423 53.557 52.037 0.162 0.000 0.670 8 A CB -0.660 18.430 19.000 0.151 0.000 0.804 8 A HN 0.392 nan 8.150 nan 0.000 0.453 9 L N -0.035 121.211 121.223 0.038 0.000 2.027 9 L HA -0.062 4.278 4.340 -0.000 0.000 0.206 9 L C 2.746 179.626 176.870 0.017 0.000 1.074 9 L CA 2.652 57.503 54.840 0.019 0.000 0.745 9 L CB -2.243 39.821 42.059 0.007 0.000 0.898 9 L HN 0.851 nan 8.230 nan 0.000 0.433 10 S N -1.133 114.577 115.700 0.018 0.000 2.641 10 S HA 0.127 4.597 4.470 -0.000 0.000 0.239 10 S C 0.603 175.215 174.600 0.020 0.000 0.972 10 S CA 0.602 58.809 58.200 0.013 0.000 0.954 10 S CB -1.185 62.017 63.200 0.003 0.000 0.767 10 S HN 0.548 nan 8.310 nan 0.000 0.539 11 V N 2.427 122.358 119.914 0.027 0.000 2.304 11 V HA 0.297 4.417 4.120 -0.000 0.000 0.269 11 V C 0.281 176.370 176.094 -0.009 0.000 1.036 11 V CA -0.548 61.760 62.300 0.013 0.000 0.840 11 V CB 0.759 32.588 31.823 0.011 0.000 1.036 11 V HN 0.379 nan 8.190 nan 0.000 0.466 22 A N 0.253 123.074 122.820 0.002 0.000 2.067 22 A HA 0.302 4.622 4.320 -0.000 0.000 0.217 22 A C 2.411 179.983 177.584 -0.020 0.000 1.156 22 A CA 2.331 54.362 52.037 -0.010 0.000 0.683 22 A CB -0.662 18.329 19.000 -0.015 0.000 0.808 22 A HN 0.418 nan 8.150 nan 0.000 0.455 23 R N -0.283 120.210 120.500 -0.012 0.000 2.075 23 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 23 R C 2.066 178.356 176.300 -0.017 0.000 1.126 23 R CA 2.010 58.100 56.100 -0.016 0.000 0.963 23 R CB -1.562 28.732 30.300 -0.009 0.000 0.858 23 R HN 0.592 nan 8.270 nan 0.000 0.435 24 E N 0.551 120.747 120.200 -0.007 0.000 2.160 24 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 24 E C 2.146 178.740 176.600 -0.009 0.000 0.991 24 E CA 1.476 57.876 56.400 -0.001 0.000 0.810 24 E CB -0.405 29.303 29.700 0.014 0.000 0.742 24 E HN 0.705 nan 8.360 nan 0.000 0.466 25 L N -0.274 120.935 121.223 -0.022 0.000 2.068 25 L HA 0.053 4.393 4.340 -0.000 0.000 0.204 25 L C 3.226 180.039 176.870 -0.095 0.000 1.076 25 L CA 1.676 56.474 54.840 -0.069 0.000 0.753 25 L CB -0.862 41.133 42.059 -0.106 0.000 0.910 25 L HN 0.462 nan 8.230 nan 0.000 0.439 26 E N 0.487 120.639 120.200 -0.080 0.000 2.160 26 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 26 E C 2.282 178.849 176.600 -0.056 0.000 0.991 26 E CA 1.818 58.174 56.400 -0.074 0.000 0.810 26 E CB -0.720 28.946 29.700 -0.057 0.000 0.742 26 E HN 0.300 nan 8.360 nan 0.000 0.466 27 K N -0.115 120.260 120.400 -0.042 0.000 2.097 27 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 27 K C 2.355 178.935 176.600 -0.032 0.000 1.049 27 K CA 1.315 57.583 56.287 -0.031 0.000 0.933 27 K CB -0.290 32.197 32.500 -0.020 0.000 0.717 27 K HN 0.634 nan 8.250 nan 0.000 0.442 28 K N -1.349 119.027 120.400 -0.039 0.000 2.362 28 K HA -0.021 4.299 4.320 -0.000 0.000 0.200 28 K C 1.328 177.900 176.600 -0.047 0.000 1.046 28 K CA 0.877 57.140 56.287 -0.039 0.000 0.952 28 K CB 0.119 32.592 32.500 -0.045 0.000 0.753 28 K HN 0.484 nan 8.250 nan 0.000 0.466 29 G N 1.144 109.909 108.800 -0.058 0.000 2.163 29 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.213 29 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.213 29 G C 0.080 174.929 174.900 -0.085 0.000 0.991 29 G CA -0.479 44.585 45.100 -0.059 0.000 0.653 29 G HN 0.170 nan 8.290 nan 0.000 0.518 30 I N 1.612 122.105 120.570 -0.129 0.000 2.471 30 I HA 0.467 4.637 4.170 -0.000 0.000 0.286 30 I C 1.067 177.074 176.117 -0.185 0.000 1.079 30 I CA 0.541 61.714 61.300 -0.212 0.000 1.398 30 I CB 0.908 38.674 38.000 -0.391 0.000 1.403 30 I HN 0.245 nan 8.210 nan 0.000 0.530 31 K N 7.486 127.799 120.400 -0.144 0.000 2.250 31 K HA 0.490 4.810 4.320 -0.000 0.000 0.280 31 K C -0.425 176.116 176.600 -0.099 0.000 1.098 31 K CA -0.586 55.643 56.287 -0.096 0.000 0.916 31 K CB 0.344 32.813 32.500 -0.052 0.000 1.209 31 K HN 0.561 nan 8.250 nan 0.000 0.461 32 V N 0.122 119.973 119.914 -0.105 0.000 2.649 32 V HA 0.557 4.677 4.120 -0.000 0.000 0.292 32 V C 0.370 176.444 176.094 -0.035 0.000 1.055 32 V CA -0.917 61.342 62.300 -0.070 0.000 1.023 32 V CB 0.550 32.325 31.823 -0.080 0.000 0.992 32 V HN 0.632 nan 8.190 nan 0.000 0.480 33 I N 5.066 125.620 120.570 -0.027 0.000 2.379 33 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 33 I C 0.800 176.908 176.117 -0.015 0.000 1.063 33 I CA 0.014 61.315 61.300 0.002 0.000 1.351 33 I CB 0.429 38.434 38.000 0.008 0.000 1.410 33 I HN 0.624 nan 8.210 nan 0.000 0.505 34 R N 7.202 127.738 120.500 0.060 0.000 2.205 34 R HA 0.374 4.714 4.340 -0.000 0.000 0.342 34 R C 0.073 176.489 176.300 0.194 0.000 1.058 34 R CA -0.259 55.894 56.100 0.088 0.000 0.904 34 R CB 0.758 31.110 30.300 0.087 0.000 1.089 34 R HN 0.675 nan 8.270 nan 0.000 0.471 35 L N 3.033 124.331 121.223 0.124 0.000 3.014 35 L HA 0.099 4.439 4.340 -0.000 0.000 0.263 35 L C 1.033 178.065 176.870 0.270 0.000 1.207 35 L CA -0.070 54.882 54.840 0.187 0.000 1.017 35 L CB 0.017 42.187 42.059 0.186 0.000 1.360 35 L HN 0.618 nan 8.230 nan 0.000 0.560 36 N N 0.810 119.656 118.700 0.244 0.000 2.325 36 N HA 0.064 4.804 4.740 -0.000 0.000 0.182 36 N C 0.283 175.969 175.510 0.294 0.000 1.088 36 N CA 0.310 53.527 53.050 0.277 0.000 0.879 36 N CB 0.496 39.108 38.487 0.207 0.000 0.983 36 N HN 0.122 nan 8.380 nan 0.000 0.471 37 I N 0.079 120.824 120.570 0.291 0.000 2.406 37 I HA 0.762 4.932 4.170 -0.000 0.000 0.290 37 I C 1.184 177.506 176.117 0.342 0.000 0.999 37 I CA -0.916 60.562 61.300 0.297 0.000 1.124 37 I CB 1.035 39.167 38.000 0.219 0.000 1.289 37 I HN 0.123 nan 8.210 nan 0.000 0.441 38 G N 2.637 111.690 108.800 0.421 0.000 3.332 38 G HA2 0.260 4.220 3.960 -0.000 0.000 0.242 38 G HA3 0.260 4.220 3.960 -0.000 0.000 0.242 38 G C 0.146 175.269 174.900 0.372 0.000 1.276 38 G CA 0.395 45.814 45.100 0.533 0.000 0.988 38 G HN 0.829 nan 8.290 nan 0.000 0.517 39 D N 0.751 121.281 120.400 0.217 0.000 2.428 39 D HA 0.241 4.881 4.640 -0.000 0.000 0.221 39 D C -1.070 175.262 176.300 0.054 0.000 1.123 39 D CA -2.492 51.583 54.000 0.124 0.000 0.869 39 D CB 2.050 42.916 40.800 0.111 0.000 1.032 39 D HN 0.035 nan 8.370 nan 0.000 0.506 40 P HA -0.115 nan 4.420 nan 0.000 0.223 40 P C 1.324 178.709 177.300 0.142 0.000 1.151 40 P CA 0.390 63.372 63.100 -0.196 0.000 0.787 40 P CB 0.408 31.826 31.700 -0.469 0.000 0.788 41 V N 0.207 120.182 119.914 0.101 0.000 3.141 41 V HA -0.094 4.026 4.120 -0.000 0.000 0.265 41 V C 2.205 178.314 176.094 0.024 0.000 1.126 41 V CA 1.314 63.662 62.300 0.081 0.000 1.141 41 V CB -1.117 30.719 31.823 0.021 0.000 0.743 41 V HN 0.067 nan 8.190 nan 0.000 0.492 42 K N -0.524 119.865 120.400 -0.018 0.000 2.432 42 K HA 0.160 4.480 4.320 -0.000 0.000 0.196 42 K C 0.578 176.873 176.600 -0.508 0.000 1.038 42 K CA 0.553 56.690 56.287 -0.251 0.000 0.986 42 K CB -0.070 32.228 32.500 -0.337 0.000 0.782 42 K HN 0.452 nan 8.250 nan 0.000 0.485 43 F N 0.829 120.805 119.950 0.043 0.000 2.873 43 F HA 0.103 4.630 4.527 -0.000 0.000 0.308 43 F C 1.024 176.824 175.800 -0.001 0.000 1.354 43 F CA -0.928 57.103 58.000 0.052 0.000 1.037 43 F CB 0.012 39.080 39.000 0.113 0.000 1.860 43 F HN -0.090 nan 8.300 nan 0.000 0.479 44 D N 0.432 120.877 120.400 0.075 0.000 3.038 44 D HA 0.114 4.754 4.640 -0.000 0.000 0.243 44 D C -1.018 174.868 176.300 -0.690 0.000 1.245 44 D CA 0.400 54.227 54.000 -0.289 0.000 0.871 44 D CB -1.054 39.550 40.800 -0.326 0.000 1.089 44 D HN 0.067 nan 8.370 nan 0.000 0.464 45 F N -0.116 119.705 119.950 -0.215 0.000 2.578 45 F HA 0.418 4.945 4.527 -0.000 0.000 0.311 45 F C 0.262 175.928 175.800 -0.223 0.000 1.094 45 F CA -0.889 56.819 58.000 -0.486 0.000 0.923 45 F CB 2.149 40.694 39.000 -0.758 0.000 1.230 45 F HN -0.218 nan 8.300 nan 0.000 0.450 46 Q N 2.485 122.303 119.800 0.029 0.000 2.416 46 Q HA 0.425 4.765 4.340 -0.000 0.000 0.281 46 Q C -2.826 173.238 176.000 0.107 0.000 1.067 46 Q CA -2.119 53.725 55.803 0.068 0.000 0.809 46 Q CB 3.012 31.789 28.738 0.064 0.000 1.418 46 Q HN 0.211 nan 8.270 nan 0.000 0.411 47 P HA 0.116 nan 4.420 nan 0.000 0.269 47 P C -2.425 174.819 177.300 -0.093 0.000 1.209 47 P CA -0.938 62.111 63.100 -0.085 0.000 0.776 47 P CB -0.429 31.031 31.700 -0.400 0.000 0.876 48 P HA -0.024 nan 4.420 nan 0.000 0.268 48 P C 0.940 178.103 177.300 -0.229 0.000 1.208 48 P CA 0.227 63.131 63.100 -0.327 0.000 0.777 48 P CB 0.717 31.997 31.700 -0.700 0.000 0.875 49 E N 1.872 122.034 120.200 -0.063 0.000 2.085 49 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 49 E C 1.801 178.430 176.600 0.047 0.000 0.994 49 E CA 2.004 58.422 56.400 0.030 0.000 0.801 49 E CB -0.968 28.780 29.700 0.080 0.000 0.743 49 E HN 0.682 nan 8.360 nan 0.000 0.453 50 H N -1.781 117.337 119.070 0.081 0.000 2.456 50 H HA 0.021 4.577 4.556 -0.000 0.000 0.296 50 H C 1.961 177.367 175.328 0.129 0.000 1.079 50 H CA 1.462 57.566 56.048 0.093 0.000 1.322 50 H CB -0.300 29.512 29.762 0.083 0.000 1.388 50 H HN 0.159 nan 8.280 nan 0.000 0.538 51 M N 0.810 120.288 119.600 -0.203 0.000 2.160 51 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 51 M C 2.116 178.585 176.300 0.282 0.000 1.073 51 M CA 1.414 56.764 55.300 0.083 0.000 1.142 51 M CB -0.053 32.603 32.600 0.094 0.000 1.358 51 M HN 0.210 nan 8.290 nan 0.000 0.422 52 K N 0.128 120.716 120.400 0.313 0.000 2.074 52 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 52 K C 1.915 178.602 176.600 0.146 0.000 1.048 52 K CA 1.749 58.209 56.287 0.290 0.000 0.926 52 K CB -0.255 32.376 32.500 0.219 0.000 0.713 52 K HN 0.159 nan 8.250 nan 0.000 0.444 53 E N 1.024 121.298 120.200 0.122 0.000 2.072 53 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 53 E C 1.765 178.420 176.600 0.091 0.000 0.985 53 E CA 1.489 57.945 56.400 0.093 0.000 0.801 53 E CB -0.162 29.598 29.700 0.099 0.000 0.750 53 E HN 0.281 nan 8.360 nan 0.000 0.452 54 A N -0.319 122.571 122.820 0.117 0.000 1.902 54 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 54 A C 2.199 179.833 177.584 0.084 0.000 1.181 54 A CA 1.506 53.608 52.037 0.108 0.000 0.623 54 A CB -1.023 18.059 19.000 0.136 0.000 0.818 54 A HN 0.465 nan 8.150 nan 0.000 0.443 55 Y N 0.035 120.278 120.300 -0.094 0.000 2.070 55 Y HA -0.274 4.276 4.550 -0.000 0.000 0.280 55 Y C 2.902 178.692 175.900 -0.182 0.000 1.148 55 Y CA 0.971 58.935 58.100 -0.227 0.000 1.125 55 Y CB -1.157 37.000 38.460 -0.506 0.000 0.975 55 Y HN 0.472 nan 8.280 nan 0.000 0.492 56 C N 0.737 120.084 119.300 0.077 0.000 2.425 56 C HA -0.166 4.294 4.460 -0.000 0.000 0.277 56 C C 2.789 177.771 174.990 -0.013 0.000 1.280 56 C CA 1.792 60.804 59.018 -0.010 0.000 1.744 56 C CB -1.359 26.364 27.740 -0.028 0.000 1.989 56 C HN 0.626 nan 8.230 nan 0.000 0.491 57 K N 0.530 120.928 120.400 -0.003 0.000 2.057 57 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 57 K C 2.252 178.804 176.600 -0.080 0.000 1.050 57 K CA 1.543 57.813 56.287 -0.028 0.000 0.935 57 K CB -0.403 32.096 32.500 -0.001 0.000 0.715 57 K HN 0.517 nan 8.250 nan 0.000 0.439 58 A N 1.484 124.227 122.820 -0.129 0.000 1.917 58 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 58 A C 2.088 179.559 177.584 -0.189 0.000 1.182 58 A CA 1.752 53.616 52.037 -0.287 0.000 0.633 58 A CB -0.677 18.053 19.000 -0.450 0.000 0.819 58 A HN 0.373 nan 8.150 nan 0.000 0.448 59 I N -1.117 119.389 120.570 -0.107 0.000 2.179 59 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 59 I C 2.501 178.549 176.117 -0.116 0.000 1.088 59 I CA 1.786 63.028 61.300 -0.097 0.000 1.357 59 I CB -0.284 37.684 38.000 -0.052 0.000 1.051 59 I HN 0.169 nan 8.210 nan 0.000 0.409 60 K N 0.968 121.309 120.400 -0.098 0.000 2.097 60 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 60 K C 1.763 178.289 176.600 -0.123 0.000 1.049 60 K CA 1.214 57.446 56.287 -0.092 0.000 0.933 60 K CB -0.121 32.340 32.500 -0.065 0.000 0.717 60 K HN 0.295 nan 8.250 nan 0.000 0.442 61 E N -1.011 119.091 120.200 -0.163 0.000 2.502 61 E HA 0.062 4.412 4.350 -0.000 0.000 0.194 61 E C 0.336 176.688 176.600 -0.413 0.000 1.062 61 E CA 0.385 56.644 56.400 -0.235 0.000 0.867 61 E CB 0.292 29.884 29.700 -0.181 0.000 0.888 61 E HN 0.452 nan 8.360 nan 0.000 0.510 62 G N 1.821 110.415 108.800 -0.344 0.000 2.132 62 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.228 62 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.228 62 G C -0.134 174.558 174.900 -0.347 0.000 1.000 62 G CA -0.388 44.541 45.100 -0.285 0.000 0.693 62 G HN 0.383 nan 8.290 nan 0.000 0.515 63 H N 1.096 119.989 119.070 -0.294 0.000 2.998 63 H HA 0.266 4.822 4.556 -0.000 0.000 0.241 63 H C 0.722 175.639 175.328 -0.686 0.000 1.852 63 H CA 0.077 55.764 56.048 -0.601 0.000 1.419 63 H CB -0.055 29.297 29.762 -0.684 0.000 1.793 63 H HN 0.349 nan 8.280 nan 0.000 0.553 64 N N 1.584 119.935 118.700 -0.582 0.000 2.240 64 N HA -0.016 4.724 4.740 -0.000 0.000 0.240 64 N C -0.161 175.200 175.510 -0.248 0.000 1.277 64 N CA -0.119 52.740 53.050 -0.319 0.000 0.873 64 N CB 0.889 39.274 38.487 -0.170 0.000 1.222 64 N HN 0.414 nan 8.380 nan 0.000 0.507 65 Y N -1.134 119.152 120.300 -0.023 0.000 2.458 65 Y HA 0.486 5.036 4.550 -0.000 0.000 0.322 65 Y C 0.243 176.141 175.900 -0.004 0.000 1.259 65 Y CA -1.376 56.684 58.100 -0.067 0.000 1.302 65 Y CB -0.065 38.395 38.460 0.000 0.000 1.314 65 Y HN -0.128 nan 8.280 nan 0.000 0.509 66 Y N 1.400 121.863 120.300 0.273 0.000 2.650 66 Y HA 0.249 4.799 4.550 -0.000 0.000 0.331 66 Y C 1.150 177.222 175.900 0.286 0.000 1.165 66 Y CA -0.157 58.060 58.100 0.196 0.000 1.473 66 Y CB 0.317 38.852 38.460 0.126 0.000 1.224 66 Y HN 0.897 nan 8.280 nan 0.000 0.533 67 G N 2.632 111.657 108.800 0.374 0.000 2.563 67 G HA2 0.067 4.027 3.960 -0.000 0.000 0.283 67 G HA3 0.067 4.027 3.960 -0.000 0.000 0.283 67 G C -0.665 174.338 174.900 0.172 0.000 1.309 67 G CA -0.846 44.423 45.100 0.282 0.000 1.022 67 G HN 0.539 nan 8.290 nan 0.000 0.501 68 D N -0.324 120.142 120.400 0.109 0.000 2.443 68 D HA 0.053 4.693 4.640 -0.000 0.000 0.239 68 D C 1.917 178.242 176.300 0.042 0.000 1.136 68 D CA 0.560 54.595 54.000 0.059 0.000 0.879 68 D CB 1.375 42.197 40.800 0.036 0.000 1.195 68 D HN 0.333 nan 8.370 nan 0.000 0.443 69 S N 1.746 117.459 115.700 0.022 0.000 2.419 69 S HA -0.231 4.239 4.470 -0.000 0.000 0.235 69 S C 1.217 175.829 174.600 0.021 0.000 1.019 69 S CA 1.008 59.215 58.200 0.013 0.000 0.982 69 S CB -0.163 63.036 63.200 -0.002 0.000 0.789 69 S HN 0.430 nan 8.310 nan 0.000 0.490 70 E N 1.387 121.601 120.200 0.023 0.000 2.482 70 E HA 0.431 4.781 4.350 -0.000 0.000 0.196 70 E C 1.113 177.720 176.600 0.011 0.000 1.047 70 E CA 0.483 56.898 56.400 0.026 0.000 0.869 70 E CB -0.320 29.398 29.700 0.029 0.000 0.836 70 E HN 0.726 nan 8.360 nan 0.000 0.520 71 G N -0.058 108.745 108.800 0.005 0.000 2.603 71 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 71 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 71 G C -1.145 173.733 174.900 -0.037 0.000 1.286 71 G CA -1.090 43.998 45.100 -0.019 0.000 0.871 71 G HN 0.019 nan 8.290 nan 0.000 0.568 72 L N 1.704 122.878 121.223 -0.082 0.000 2.410 72 L HA 0.350 4.690 4.340 -0.000 0.000 0.273 72 L C -0.585 176.212 176.870 -0.121 0.000 1.152 72 L CA -1.004 53.770 54.840 -0.110 0.000 0.855 72 L CB 0.907 42.825 42.059 -0.235 0.000 1.129 72 L HN 0.370 nan 8.230 nan 0.000 0.463 73 P HA -0.194 nan 4.420 nan 0.000 0.216 73 P C 1.361 178.595 177.300 -0.111 0.000 1.150 73 P CA 1.899 64.952 63.100 -0.079 0.000 0.843 73 P CB 0.282 31.951 31.700 -0.051 0.000 0.787 74 E N -0.541 119.572 120.200 -0.144 0.000 2.150 74 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 74 E C 1.859 178.341 176.600 -0.197 0.000 0.985 74 E CA 1.181 57.483 56.400 -0.163 0.000 0.814 74 E CB -1.506 28.082 29.700 -0.187 0.000 0.752 74 E HN 0.132 nan 8.360 nan 0.000 0.466 75 L N 0.500 121.581 121.223 -0.238 0.000 2.072 75 L HA 0.066 4.406 4.340 -0.000 0.000 0.205 75 L C 2.398 179.135 176.870 -0.221 0.000 1.079 75 L CA 1.807 56.504 54.840 -0.238 0.000 0.752 75 L CB -0.360 41.545 42.059 -0.256 0.000 0.906 75 L HN 0.216 nan 8.230 nan 0.000 0.436 76 R N 0.011 120.401 120.500 -0.183 0.000 2.091 76 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 76 R C 2.377 178.572 176.300 -0.176 0.000 1.136 76 R CA 1.962 57.957 56.100 -0.174 0.000 0.959 76 R CB -0.629 29.604 30.300 -0.111 0.000 0.856 76 R HN 0.474 nan 8.270 nan 0.000 0.437 77 K N 0.860 121.173 120.400 -0.145 0.000 2.057 77 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 77 K C 2.101 178.616 176.600 -0.142 0.000 1.049 77 K CA 1.547 57.758 56.287 -0.125 0.000 0.931 77 K CB -0.890 31.552 32.500 -0.096 0.000 0.714 77 K HN 0.364 nan 8.250 nan 0.000 0.440 78 A N 0.653 123.379 122.820 -0.157 0.000 1.930 78 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 78 A C 2.441 179.904 177.584 -0.201 0.000 1.175 78 A CA 1.400 53.346 52.037 -0.150 0.000 0.627 78 A CB -0.306 18.611 19.000 -0.139 0.000 0.815 78 A HN 0.487 nan 8.150 nan 0.000 0.443 79 I N -0.448 119.935 120.570 -0.312 0.000 2.163 79 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 79 I C 2.380 178.279 176.117 -0.364 0.000 1.085 79 I CA 1.245 62.259 61.300 -0.476 0.000 1.347 79 I CB -0.313 37.228 38.000 -0.765 0.000 1.044 79 I HN 0.160 nan 8.210 nan 0.000 0.408 80 V N 0.660 120.395 119.914 -0.298 0.000 2.287 80 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 80 V C 2.624 178.610 176.094 -0.180 0.000 1.053 80 V CA 2.327 64.478 62.300 -0.249 0.000 1.027 80 V CB -0.743 30.974 31.823 -0.176 0.000 0.646 80 V HN 0.424 nan 8.190 nan 0.000 0.447 81 E N -0.717 119.402 120.200 -0.134 0.000 2.051 81 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 81 E C 2.365 178.924 176.600 -0.068 0.000 0.991 81 E CA 1.143 57.492 56.400 -0.085 0.000 0.799 81 E CB -0.520 29.143 29.700 -0.063 0.000 0.748 81 E HN 0.501 nan 8.360 nan 0.000 0.449 82 R N 0.667 121.124 120.500 -0.073 0.000 2.081 82 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 82 R C 1.936 178.226 176.300 -0.017 0.000 1.131 82 R CA 1.565 57.654 56.100 -0.019 0.000 0.960 82 R CB -0.321 29.984 30.300 0.009 0.000 0.856 82 R HN 0.299 nan 8.270 nan 0.000 0.436 83 E N 0.171 120.316 120.200 -0.091 0.000 2.158 83 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 83 E C 2.035 178.590 176.600 -0.075 0.000 0.982 83 E CA 0.652 56.992 56.400 -0.099 0.000 0.823 83 E CB -0.019 29.462 29.700 -0.367 0.000 0.766 83 E HN 0.152 nan 8.360 nan 0.000 0.468 84 K N 0.433 120.778 120.400 -0.092 0.000 2.025 84 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 84 K C 2.631 179.220 176.600 -0.018 0.000 1.049 84 K CA 1.643 57.899 56.287 -0.053 0.000 0.933 84 K CB -1.049 31.416 32.500 -0.058 0.000 0.714 84 K HN 0.397 nan 8.250 nan 0.000 0.438 85 R N 1.601 122.093 120.500 -0.014 0.000 2.083 85 R HA -0.024 4.316 4.340 -0.000 0.000 0.237 85 R C 2.248 178.560 176.300 0.020 0.000 1.137 85 R CA 2.406 58.508 56.100 0.005 0.000 0.951 85 R CB -0.871 29.434 30.300 0.009 0.000 0.851 85 R HN 0.526 nan 8.270 nan 0.000 0.434 86 K N -0.618 119.803 120.400 0.034 0.000 2.076 86 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 86 K C 0.835 177.471 176.600 0.059 0.000 1.051 86 K CA 1.315 57.635 56.287 0.055 0.000 0.949 86 K CB 0.219 32.770 32.500 0.085 0.000 0.726 86 K HN 0.415 nan 8.250 nan 0.000 0.443 87 N N -0.779 117.958 118.700 0.062 0.000 2.197 87 N HA 0.057 4.797 4.740 -0.000 0.000 0.201 87 N C 0.428 175.968 175.510 0.049 0.000 1.148 87 N CA 0.816 53.910 53.050 0.072 0.000 0.883 87 N CB 1.424 39.989 38.487 0.131 0.000 1.012 87 N HN 0.363 nan 8.380 nan 0.000 0.507 88 G N 1.685 110.502 108.800 0.029 0.000 2.203 88 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.263 88 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.263 88 G C 0.346 175.258 174.900 0.021 0.000 1.012 88 G CA 0.834 45.945 45.100 0.018 0.000 0.749 88 G HN 0.306 nan 8.290 nan 0.000 0.512 89 V N -2.366 117.563 119.914 0.026 0.000 2.732 89 V HA 0.652 4.772 4.120 -0.000 0.000 0.297 89 V C 0.424 176.522 176.094 0.007 0.000 1.060 89 V CA -0.610 61.714 62.300 0.039 0.000 1.038 89 V CB 1.995 33.876 31.823 0.095 0.000 1.003 89 V HN 0.194 nan 8.190 nan 0.000 0.481 90 D N 4.152 124.566 120.400 0.024 0.000 2.500 90 D HA 0.479 5.119 4.640 -0.000 0.000 0.219 90 D C -0.267 176.043 176.300 0.017 0.000 1.137 90 D CA -0.275 53.731 54.000 0.011 0.000 0.946 90 D CB 0.034 40.844 40.800 0.017 0.000 1.022 90 D HN 0.782 nan 8.370 nan 0.000 0.518 91 I N -0.527 120.034 120.570 -0.015 0.000 3.002 91 I HA 0.723 4.893 4.170 -0.000 0.000 0.310 91 I C -0.113 175.984 176.117 -0.033 0.000 1.087 91 I CA -0.902 60.392 61.300 -0.010 0.000 1.017 91 I CB 2.263 40.233 38.000 -0.050 0.000 1.226 91 I HN 0.122 nan 8.210 nan 0.000 0.443 92 T N -0.806 113.742 114.554 -0.011 0.000 2.910 92 T HA 0.570 4.920 4.350 -0.000 0.000 0.287 92 T C -2.283 172.400 174.700 -0.029 0.000 1.050 92 T CA -1.988 60.098 62.100 -0.023 0.000 1.011 92 T CB 1.609 70.474 68.868 -0.005 0.000 1.195 92 T HN 0.427 nan 8.240 nan 0.000 0.540 93 P HA -0.064 nan 4.420 nan 0.000 0.217 93 P C 0.591 177.891 177.300 -0.001 0.000 1.148 93 P CA 1.077 64.151 63.100 -0.042 0.000 0.828 93 P CB -0.096 31.577 31.700 -0.046 0.000 0.783 94 D N -1.368 119.046 120.400 0.023 0.000 2.348 94 D HA -0.089 4.551 4.640 -0.000 0.000 0.216 94 D C 0.890 177.268 176.300 0.130 0.000 0.970 94 D CA 0.891 54.926 54.000 0.058 0.000 0.889 94 D CB -0.522 40.303 40.800 0.041 0.000 0.912 94 D HN 0.211 nan 8.370 nan 0.000 0.524 95 D N -0.224 120.264 120.400 0.146 0.000 2.328 95 D HA 0.045 4.684 4.640 -0.000 0.000 0.221 95 D C -0.113 176.337 176.300 0.250 0.000 1.072 95 D CA 0.144 54.323 54.000 0.298 0.000 0.850 95 D CB 1.020 41.966 40.800 0.244 0.000 0.922 95 D HN 0.021 nan 8.370 nan 0.000 0.516 96 V N 1.467 121.454 119.914 0.121 0.000 2.555 96 V HA 0.431 4.551 4.120 -0.000 0.000 0.302 96 V C -0.025 176.093 176.094 0.041 0.000 1.038 96 V CA -0.797 61.519 62.300 0.028 0.000 0.887 96 V CB 2.532 34.318 31.823 -0.061 0.000 0.991 96 V HN -0.128 nan 8.190 nan 0.000 0.434 97 R N 2.873 123.379 120.500 0.009 0.000 2.476 97 R HA 0.554 4.894 4.340 -0.000 0.000 0.305 97 R C -1.092 175.232 176.300 0.039 0.000 0.965 97 R CA -0.694 55.428 56.100 0.035 0.000 0.867 97 R CB 1.923 32.261 30.300 0.063 0.000 1.176 97 R HN 0.489 nan 8.270 nan 0.000 0.447 98 V N 3.039 122.971 119.914 0.030 0.000 2.583 98 V HA 0.368 4.488 4.120 -0.000 0.000 0.287 98 V C 0.908 177.022 176.094 0.033 0.000 1.051 98 V CA -0.128 62.198 62.300 0.043 0.000 1.010 98 V CB 1.238 33.062 31.823 0.001 0.000 0.988 98 V HN 0.939 nan 8.190 nan 0.000 0.478 99 T N 1.216 115.790 114.554 0.035 0.000 2.907 99 T HA 0.714 5.064 4.350 -0.000 0.000 0.290 99 T C -0.023 174.684 174.700 0.013 0.000 1.066 99 T CA -0.385 61.722 62.100 0.011 0.000 1.012 99 T CB 1.924 70.781 68.868 -0.019 0.000 1.184 99 T HN 0.887 nan 8.240 nan 0.000 0.522 100 A N 1.303 124.130 122.820 0.013 0.000 3.026 100 A HA 0.666 4.986 4.320 -0.000 0.000 0.272 100 A C 1.144 178.735 177.584 0.013 0.000 1.782 100 A CA 0.167 52.219 52.037 0.024 0.000 1.451 100 A CB -2.255 16.764 19.000 0.032 0.000 1.081 100 A HN 2.308 nan 8.150 nan 0.000 0.611 101 A N -0.410 122.412 122.820 0.002 0.000 3.682 101 A HA -0.102 4.218 4.320 -0.000 0.000 0.628 101 A C 1.022 178.568 177.584 -0.064 0.000 0.718 101 A CA 0.031 52.055 52.037 -0.022 0.000 0.282 101 A CB -1.645 17.358 19.000 0.006 0.000 3.621 101 A HN 1.318 nan 8.150 nan 0.000 0.523 102 V N 0.323 120.181 119.914 -0.093 0.000 2.490 102 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 102 V C 2.643 178.685 176.094 -0.086 0.000 1.061 102 V CA 3.048 65.276 62.300 -0.120 0.000 1.064 102 V CB -1.139 30.602 31.823 -0.136 0.000 0.670 102 V HN 1.106 nan 8.190 nan 0.000 0.461 103 T N -0.508 114.027 114.554 -0.032 0.000 2.665 103 T HA -0.297 4.053 4.350 -0.000 0.000 0.268 103 T C 1.894 176.569 174.700 -0.041 0.000 1.035 103 T CA 2.117 64.209 62.100 -0.014 0.000 1.151 103 T CB -0.213 68.668 68.868 0.023 0.000 0.862 103 T HN 0.621 nan 8.240 nan 0.000 0.438 104 E N 0.341 120.520 120.200 -0.035 0.000 2.107 104 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 104 E C 2.479 179.032 176.600 -0.078 0.000 0.982 104 E CA 0.731 57.111 56.400 -0.032 0.000 0.809 104 E CB -0.180 29.515 29.700 -0.009 0.000 0.756 104 E HN 0.457 nan 8.360 nan 0.000 0.459 105 A N 1.408 124.162 122.820 -0.110 0.000 1.884 105 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 105 A C 2.194 179.622 177.584 -0.259 0.000 1.197 105 A CA 1.614 53.552 52.037 -0.165 0.000 0.637 105 A CB -0.933 17.954 19.000 -0.188 0.000 0.827 105 A HN 0.311 nan 8.150 nan 0.000 0.450 106 L N -1.158 119.872 121.223 -0.322 0.000 2.012 106 L HA -0.289 4.051 4.340 -0.000 0.000 0.210 106 L C 2.971 179.580 176.870 -0.435 0.000 1.073 106 L CA 1.891 56.392 54.840 -0.565 0.000 0.748 106 L CB -0.612 41.141 42.059 -0.510 0.000 0.891 106 L HN 0.504 nan 8.230 nan 0.000 0.431 107 Q N -0.277 119.435 119.800 -0.147 0.000 2.061 107 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 107 Q C 2.360 178.241 176.000 -0.199 0.000 0.984 107 Q CA 1.492 57.282 55.803 -0.022 0.000 0.846 107 Q CB -0.224 28.587 28.738 0.123 0.000 0.902 107 Q HN 0.476 nan 8.270 nan 0.000 0.421 108 L N 0.032 121.166 121.223 -0.148 0.000 2.017 108 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 108 L C 2.286 179.054 176.870 -0.170 0.000 1.073 108 L CA 1.097 55.861 54.840 -0.125 0.000 0.745 108 L CB -0.334 41.688 42.059 -0.063 0.000 0.894 108 L HN 0.256 nan 8.230 nan 0.000 0.432 109 I N -1.196 119.226 120.570 -0.246 0.000 2.202 109 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 109 I C 2.305 178.307 176.117 -0.192 0.000 1.091 109 I CA 1.533 62.689 61.300 -0.240 0.000 1.368 109 I CB -0.302 37.488 38.000 -0.350 0.000 1.058 109 I HN 0.094 nan 8.210 nan 0.000 0.410 110 F N 0.610 120.418 119.950 -0.238 0.000 2.146 110 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 110 F C 2.640 178.149 175.800 -0.485 0.000 1.096 110 F CA 0.730 58.551 58.000 -0.297 0.000 1.275 110 F CB -0.880 37.978 39.000 -0.237 0.000 1.008 110 F HN 0.081 nan 8.300 nan 0.000 0.480 111 G N 0.062 108.477 108.800 -0.641 0.000 2.446 111 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 111 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 111 G C 1.777 176.593 174.900 -0.141 0.000 1.168 111 G CA 0.871 45.659 45.100 -0.519 0.000 0.771 111 G HN 0.430 nan 8.290 nan 0.000 0.551 112 A N -0.627 122.131 122.820 -0.102 0.000 2.066 112 A HA 0.319 4.639 4.320 -0.000 0.000 0.218 112 A C 2.209 179.788 177.584 -0.008 0.000 1.157 112 A CA 1.186 53.200 52.037 -0.037 0.000 0.670 112 A CB -0.131 18.850 19.000 -0.032 0.000 0.804 112 A HN 0.355 nan 8.150 nan 0.000 0.453 113 L N -0.985 120.245 121.223 0.012 0.000 2.316 113 L HA 0.374 4.714 4.340 -0.000 0.000 0.207 113 L C 0.470 177.372 176.870 0.053 0.000 1.070 113 L CA 0.785 55.654 54.840 0.047 0.000 0.820 113 L CB -0.072 42.045 42.059 0.097 0.000 0.992 113 L HN 0.254 nan 8.230 nan 0.000 0.466 114 L N 1.171 122.428 121.223 0.057 0.000 2.278 114 L HA 0.231 4.571 4.340 -0.000 0.000 0.287 114 L C -0.460 176.437 176.870 0.046 0.000 1.072 114 L CA -0.417 54.457 54.840 0.057 0.000 0.819 114 L CB 0.503 42.607 42.059 0.074 0.000 1.176 114 L HN 0.054 nan 8.230 nan 0.000 0.435 115 D N 4.625 125.044 120.400 0.033 0.000 2.340 115 D HA 0.312 4.952 4.640 -0.000 0.000 0.251 115 D C -2.287 174.023 176.300 0.017 0.000 1.080 115 D CA -1.540 52.474 54.000 0.023 0.000 0.971 115 D CB 1.137 41.948 40.800 0.018 0.000 1.137 115 D HN 0.199 nan 8.370 nan 0.000 0.475 116 P HA 0.159 nan 4.420 nan 0.000 0.267 116 P C 0.664 177.963 177.300 -0.000 0.000 1.209 116 P CA 0.370 63.468 63.100 -0.003 0.000 0.763 116 P CB 0.526 32.220 31.700 -0.010 0.000 0.816 117 G N 2.081 110.879 108.800 -0.003 0.000 2.176 117 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.253 117 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.253 117 G C 0.038 174.941 174.900 0.004 0.000 0.979 117 G CA -0.316 44.784 45.100 -0.001 0.000 0.641 117 G HN 0.483 nan 8.290 nan 0.000 0.530 118 D N 1.289 121.694 120.400 0.008 0.000 2.399 118 D HA 0.446 5.086 4.640 -0.000 0.000 0.241 118 D C 0.740 177.042 176.300 0.004 0.000 1.133 118 D CA 0.520 54.528 54.000 0.014 0.000 0.890 118 D CB 0.682 41.496 40.800 0.023 0.000 1.201 118 D HN 0.566 nan 8.370 nan 0.000 0.432 119 E N 0.709 120.916 120.200 0.012 0.000 2.207 119 E HA 0.482 4.832 4.350 -0.000 0.000 0.270 119 E C -0.431 176.180 176.600 0.019 0.000 0.927 119 E CA -0.782 55.622 56.400 0.006 0.000 0.799 119 E CB 1.856 31.563 29.700 0.012 0.000 1.172 119 E HN 0.218 nan 8.360 nan 0.000 0.404 120 I N 2.824 123.401 120.570 0.010 0.000 2.466 120 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 120 I C -0.473 175.697 176.117 0.088 0.000 1.026 120 I CA -0.603 60.733 61.300 0.059 0.000 1.078 120 I CB 1.268 39.281 38.000 0.022 0.000 1.249 120 I HN 0.461 nan 8.210 nan 0.000 0.429 121 L N 6.609 127.917 121.223 0.141 0.000 2.313 121 L HA 0.386 4.726 4.340 -0.000 0.000 0.282 121 L C 0.090 177.116 176.870 0.261 0.000 1.092 121 L CA -0.424 54.543 54.840 0.213 0.000 0.831 121 L CB 0.995 43.203 42.059 0.249 0.000 1.159 121 L HN 0.457 nan 8.230 nan 0.000 0.442 122 V N 2.571 122.536 119.914 0.085 0.000 2.864 122 V HA 0.703 4.823 4.120 -0.000 0.000 0.314 122 V C -2.520 173.155 176.094 -0.699 0.000 1.073 122 V CA -2.422 59.818 62.300 -0.099 0.000 0.956 122 V CB 1.661 33.484 31.823 0.000 0.000 1.023 122 V HN 0.469 nan 8.190 nan 0.000 0.435 123 P HA 0.371 nan 4.420 nan 0.000 0.272 123 P C -0.091 176.862 177.300 -0.577 0.000 1.230 123 P CA 0.382 62.809 63.100 -1.122 0.000 0.788 123 P CB 1.113 32.524 31.700 -0.483 0.000 0.949 124 G N 1.270 109.777 108.800 -0.488 0.000 2.626 124 G HA2 0.529 4.489 3.960 -0.000 0.000 0.304 124 G HA3 0.529 4.489 3.960 -0.000 0.000 0.304 124 G C -3.032 171.762 174.900 -0.176 0.000 1.385 124 G CA -1.613 43.368 45.100 -0.199 0.000 0.957 124 G HN 0.225 nan 8.290 nan 0.000 0.504 125 P HA 0.160 nan 4.420 nan 0.000 0.269 125 P C 0.212 177.353 177.300 -0.266 0.000 1.209 125 P CA -0.101 62.861 63.100 -0.230 0.000 0.776 125 P CB 1.047 32.331 31.700 -0.692 0.000 0.876 126 S N 1.898 117.543 115.700 -0.091 0.000 2.593 126 S HA 0.411 4.881 4.470 -0.000 0.000 0.297 126 S C -0.983 173.655 174.600 0.064 0.000 1.112 126 S CA -0.799 57.355 58.200 -0.076 0.000 1.043 126 S CB 0.710 63.885 63.200 -0.043 0.000 1.054 126 S HN 0.439 nan 8.310 nan 0.000 0.516 127 Y N 2.867 123.065 120.300 -0.169 0.000 2.452 127 Y HA 0.331 4.881 4.550 -0.000 0.000 0.348 127 Y C -2.025 173.895 175.900 0.035 0.000 0.985 127 Y CA -2.245 55.810 58.100 -0.074 0.000 1.214 127 Y CB 0.959 39.291 38.460 -0.213 0.000 1.136 127 Y HN 0.527 nan 8.280 nan 0.000 0.523 128 P HA -0.161 nan 4.420 nan 0.000 0.216 128 P C -1.465 175.691 177.300 -0.239 0.000 1.153 128 P CA 1.660 64.597 63.100 -0.272 0.000 0.858 128 P CB -0.675 30.834 31.700 -0.319 0.000 0.789 129 P HA -0.193 nan 4.420 nan 0.000 0.217 129 P C 1.193 178.538 177.300 0.074 0.000 1.148 129 P CA 1.291 64.294 63.100 -0.161 0.000 0.828 129 P CB -0.555 31.016 31.700 -0.216 0.000 0.783 130 Y N -0.262 120.026 120.300 -0.019 0.000 2.097 130 Y HA -0.209 4.341 4.550 -0.000 0.000 0.282 130 Y C 2.565 178.457 175.900 -0.013 0.000 1.152 130 Y CA 1.679 59.858 58.100 0.132 0.000 1.136 130 Y CB -1.801 36.761 38.460 0.169 0.000 0.975 130 Y HN -0.055 nan 8.280 nan 0.000 0.498 131 T N -0.496 114.126 114.554 0.114 0.000 2.597 131 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 131 T C 2.247 176.942 174.700 -0.008 0.000 1.053 131 T CA 1.811 63.920 62.100 0.015 0.000 1.165 131 T CB -1.171 67.692 68.868 -0.008 0.000 0.863 131 T HN 0.586 nan 8.240 nan 0.000 0.427 132 G N 1.130 109.925 108.800 -0.008 0.000 2.459 132 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 132 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 132 G C 1.545 176.470 174.900 0.042 0.000 1.183 132 G CA 0.783 45.881 45.100 -0.003 0.000 0.776 132 G HN 0.456 nan 8.290 nan 0.000 0.552 133 L N 0.116 121.383 121.223 0.073 0.000 2.056 133 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 133 L C 3.041 180.013 176.870 0.169 0.000 1.078 133 L CA 0.357 55.327 54.840 0.217 0.000 0.749 133 L CB -0.482 41.804 42.059 0.378 0.000 0.901 133 L HN 0.097 nan 8.230 nan 0.000 0.433 134 V N -0.005 119.782 119.914 -0.212 0.000 2.287 134 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 134 V C 2.492 178.540 176.094 -0.076 0.000 1.053 134 V CA 1.860 63.939 62.300 -0.369 0.000 1.027 134 V CB -0.617 30.915 31.823 -0.485 0.000 0.646 134 V HN 0.415 nan 8.190 nan 0.000 0.447 135 K N -0.717 119.663 120.400 -0.033 0.000 2.032 135 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 135 K C 2.113 178.721 176.600 0.014 0.000 1.048 135 K CA 1.955 58.239 56.287 -0.005 0.000 0.927 135 K CB -0.430 32.071 32.500 0.002 0.000 0.712 135 K HN 0.426 nan 8.250 nan 0.000 0.441 136 F N 0.857 120.735 119.950 -0.119 0.000 2.120 136 F HA -0.238 4.289 4.527 -0.000 0.000 0.300 136 F C 1.420 177.039 175.800 -0.302 0.000 1.095 136 F CA 1.519 59.378 58.000 -0.235 0.000 1.249 136 F CB -0.276 38.517 39.000 -0.346 0.000 0.995 136 F HN 0.022 nan 8.300 nan 0.000 0.480 137 Y N 0.332 120.616 120.300 -0.028 0.000 2.477 137 Y HA 0.255 4.805 4.550 -0.000 0.000 0.303 137 Y C 1.723 177.554 175.900 -0.115 0.000 1.202 137 Y CA 0.326 58.368 58.100 -0.097 0.000 1.282 137 Y CB -0.324 38.174 38.460 0.063 0.000 1.071 137 Y HN 0.255 nan 8.280 nan 0.000 0.510 138 G N -0.229 108.539 108.800 -0.053 0.000 2.143 138 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.249 138 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.249 138 G C 0.594 175.483 174.900 -0.019 0.000 0.981 138 G CA -0.060 45.010 45.100 -0.050 0.000 0.665 138 G HN 0.719 nan 8.290 nan 0.000 0.528 139 G N -1.164 107.627 108.800 -0.015 0.000 2.531 139 G HA2 0.858 4.818 3.960 -0.000 0.000 0.313 139 G HA3 0.858 4.818 3.960 -0.000 0.000 0.313 139 G C -0.266 174.608 174.900 -0.043 0.000 1.238 139 G CA 0.464 45.544 45.100 -0.034 0.000 0.994 139 G HN 1.311 nan 8.290 nan 0.000 0.493 140 K N 1.443 121.819 120.400 -0.039 0.000 2.425 140 K HA 0.700 5.020 4.320 -0.000 0.000 0.259 140 K C -2.828 173.751 176.600 -0.035 0.000 0.978 140 K CA -1.763 54.506 56.287 -0.030 0.000 0.883 140 K CB 1.451 33.944 32.500 -0.011 0.000 1.110 140 K HN 0.514 nan 8.250 nan 0.000 0.436 141 P HA 0.336 nan 4.420 nan 0.000 0.276 141 P C -0.655 176.649 177.300 0.007 0.000 1.235 141 P CA -0.346 62.737 63.100 -0.027 0.000 0.772 141 P CB 1.249 32.929 31.700 -0.032 0.000 0.871 142 V N 4.126 124.056 119.914 0.027 0.000 2.443 142 V HA 0.214 4.334 4.120 -0.000 0.000 0.293 142 V C 0.368 176.496 176.094 0.056 0.000 1.021 142 V CA -0.580 61.749 62.300 0.049 0.000 0.848 142 V CB 1.369 33.224 31.823 0.054 0.000 0.998 142 V HN 0.466 nan 8.190 nan 0.000 0.424 143 E N 4.119 124.352 120.200 0.055 0.000 2.259 143 E HA 0.349 4.699 4.350 -0.000 0.000 0.281 143 E C -1.132 175.500 176.600 0.053 0.000 1.037 143 E CA -0.339 56.062 56.400 0.001 0.000 0.854 143 E CB 0.977 30.736 29.700 0.098 0.000 1.051 143 E HN 0.701 nan 8.360 nan 0.000 0.409 144 Y N 0.764 121.047 120.300 -0.028 0.000 2.352 144 Y HA 0.392 4.942 4.550 -0.000 0.000 0.326 144 Y C 0.166 175.870 175.900 -0.326 0.000 1.166 144 Y CA -1.511 56.524 58.100 -0.108 0.000 1.182 144 Y CB 0.552 38.957 38.460 -0.093 0.000 1.216 144 Y HN 0.344 nan 8.280 nan 0.000 0.474 145 R N 1.961 122.293 120.500 -0.280 0.000 2.537 145 R HA 0.308 4.648 4.340 -0.000 0.000 0.280 145 R C -0.581 175.589 176.300 -0.217 0.000 1.058 145 R CA 0.311 56.001 56.100 -0.684 0.000 1.057 145 R CB 0.336 30.378 30.300 -0.431 0.000 0.973 145 R HN 1.043 nan 8.270 nan 0.000 0.438 146 T N 1.823 116.247 114.554 -0.217 0.000 2.912 146 T HA 0.503 4.853 4.350 -0.000 0.000 0.288 146 T C 0.191 174.911 174.700 0.034 0.000 1.030 146 T CA -0.942 61.164 62.100 0.010 0.000 1.020 146 T CB 1.231 70.180 68.868 0.135 0.000 1.056 146 T HN 0.485 nan 8.240 nan 0.000 0.480 147 I N 2.275 122.825 120.570 -0.034 0.000 2.328 147 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 147 I C 1.567 177.412 176.117 -0.453 0.000 1.012 147 I CA -0.745 60.447 61.300 -0.180 0.000 1.195 147 I CB 1.473 39.398 38.000 -0.126 0.000 1.350 147 I HN 0.922 nan 8.210 nan 0.000 0.464 148 E N 5.311 124.979 120.200 -0.887 0.000 2.070 148 E HA -0.288 4.062 4.350 -0.000 0.000 0.197 148 E C 1.788 178.005 176.600 -0.640 0.000 1.004 148 E CA 2.271 57.837 56.400 -1.390 0.000 0.805 148 E CB 0.174 29.090 29.700 -1.307 0.000 0.744 148 E HN 0.808 nan 8.360 nan 0.000 0.451 149 E N 0.062 120.047 120.200 -0.358 0.000 2.331 149 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 149 E C 1.005 177.514 176.600 -0.152 0.000 1.008 149 E CA 1.326 57.609 56.400 -0.195 0.000 0.843 149 E CB -0.096 29.528 29.700 -0.126 0.000 0.761 149 E HN 0.383 nan 8.360 nan 0.000 0.507 150 E N 0.679 120.774 120.200 -0.175 0.000 2.451 150 E HA 0.025 4.375 4.350 -0.000 0.000 0.194 150 E C -0.666 175.895 176.600 -0.064 0.000 1.027 150 E CA 0.025 56.366 56.400 -0.099 0.000 0.914 150 E CB 0.369 30.020 29.700 -0.082 0.000 1.054 150 E HN 0.162 nan 8.360 nan 0.000 0.461 151 D N -0.141 120.192 120.400 -0.113 0.000 2.739 151 D HA -0.179 4.461 4.640 -0.000 0.000 0.240 151 D C -1.023 175.386 176.300 0.182 0.000 1.114 151 D CA 0.662 54.671 54.000 0.015 0.000 0.695 151 D CB -1.723 39.123 40.800 0.076 0.000 1.078 151 D HN 0.423 nan 8.370 nan 0.000 0.434 152 W N -1.054 120.255 121.300 0.016 0.000 5.963 152 W HA -0.262 4.398 4.660 -0.000 0.000 0.400 152 W C 0.716 177.257 176.519 0.037 0.000 1.530 152 W CA 0.033 57.378 57.345 0.001 0.000 1.004 152 W CB -1.966 27.473 29.460 -0.035 0.000 2.706 152 W HN 0.162 nan 8.180 nan 0.000 1.495 153 Q N 0.147 120.013 119.800 0.110 0.000 2.259 153 Q HA 0.295 4.635 4.340 -0.000 0.000 0.246 153 Q C -1.617 174.308 176.000 -0.126 0.000 0.920 153 Q CA -1.914 53.861 55.803 -0.047 0.000 0.895 153 Q CB 0.453 29.145 28.738 -0.076 0.000 1.220 153 Q HN -0.159 nan 8.270 nan 0.000 0.439 154 P HA -0.115 nan 4.420 nan 0.000 0.265 154 P C -0.494 176.716 177.300 -0.151 0.000 1.187 154 P CA 0.210 63.202 63.100 -0.180 0.000 0.766 154 P CB 0.417 31.903 31.700 -0.358 0.000 0.820 155 D N 2.970 123.317 120.400 -0.087 0.000 2.393 155 D HA 0.103 4.742 4.640 -0.000 0.000 0.232 155 D C 1.032 177.259 176.300 -0.122 0.000 1.192 155 D CA -0.075 53.873 54.000 -0.087 0.000 0.882 155 D CB 0.002 40.770 40.800 -0.054 0.000 1.038 155 D HN 0.183 nan 8.370 nan 0.000 0.499 156 I N 2.542 123.030 120.570 -0.136 0.000 2.394 156 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 156 I C 1.649 177.704 176.117 -0.102 0.000 1.136 156 I CA 0.718 61.929 61.300 -0.148 0.000 1.425 156 I CB 0.139 38.062 38.000 -0.128 0.000 1.079 156 I HN 0.322 nan 8.210 nan 0.000 0.425 157 D N 0.440 120.800 120.400 -0.066 0.000 2.117 157 D HA -0.216 4.424 4.640 -0.000 0.000 0.198 157 D C 1.750 178.031 176.300 -0.031 0.000 0.982 157 D CA 1.382 55.360 54.000 -0.038 0.000 0.828 157 D CB -0.358 40.430 40.800 -0.021 0.000 0.967 157 D HN 0.320 nan 8.370 nan 0.000 0.464 158 D N 0.236 120.619 120.400 -0.028 0.000 2.117 158 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 158 D C 2.190 178.479 176.300 -0.018 0.000 0.987 158 D CA 0.571 54.572 54.000 0.001 0.000 0.829 158 D CB -0.055 40.758 40.800 0.023 0.000 0.961 158 D HN 0.137 nan 8.370 nan 0.000 0.460 159 I N 0.016 120.527 120.570 -0.098 0.000 2.163 159 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 159 I C 2.553 178.587 176.117 -0.139 0.000 1.085 159 I CA 1.050 62.245 61.300 -0.174 0.000 1.347 159 I CB -0.269 37.510 38.000 -0.368 0.000 1.044 159 I HN 0.009 nan 8.210 nan 0.000 0.408 160 R N 0.679 121.114 120.500 -0.107 0.000 2.083 160 R HA -0.226 4.114 4.340 -0.000 0.000 0.237 160 R C 2.396 178.663 176.300 -0.054 0.000 1.137 160 R CA 1.591 57.648 56.100 -0.072 0.000 0.951 160 R CB -0.372 29.919 30.300 -0.015 0.000 0.851 160 R HN 0.319 nan 8.270 nan 0.000 0.434 161 K N 0.921 121.305 120.400 -0.026 0.000 2.026 161 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 161 K C 1.671 178.265 176.600 -0.010 0.000 1.048 161 K CA 1.354 57.640 56.287 -0.002 0.000 0.929 161 K CB 0.159 32.669 32.500 0.016 0.000 0.713 161 K HN 0.003 nan 8.250 nan 0.000 0.439 162 K N 0.454 120.845 120.400 -0.015 0.000 2.365 162 K HA 0.031 4.351 4.320 -0.000 0.000 0.197 162 K C 1.054 177.627 176.600 -0.045 0.000 1.042 162 K CA 0.093 56.381 56.287 0.001 0.000 0.987 162 K CB -0.089 32.443 32.500 0.052 0.000 0.779 162 K HN 0.239 nan 8.250 nan 0.000 0.484 163 I N 2.539 123.029 120.570 -0.134 0.000 2.692 163 I HA -0.095 4.075 4.170 -0.000 0.000 0.284 163 I C 0.510 176.514 176.117 -0.188 0.000 1.159 163 I CA 0.508 61.658 61.300 -0.249 0.000 1.423 163 I CB 0.661 38.325 38.000 -0.560 0.000 1.380 163 I HN 0.182 nan 8.210 nan 0.000 0.580 164 T N 1.129 115.611 114.554 -0.119 0.000 2.804 164 T HA 0.286 4.636 4.350 -0.000 0.000 0.290 164 T C 0.290 175.018 174.700 0.046 0.000 1.099 164 T CA -0.263 61.831 62.100 -0.009 0.000 1.011 164 T CB 1.237 70.113 68.868 0.012 0.000 1.291 164 T HN 0.608 nan 8.240 nan 0.000 0.523 165 D N -0.631 119.823 120.400 0.090 0.000 2.371 165 D HA -0.024 4.616 4.640 -0.000 0.000 0.221 165 D C 1.422 177.763 176.300 0.067 0.000 0.986 165 D CA 0.228 54.291 54.000 0.104 0.000 0.899 165 D CB -0.035 40.819 40.800 0.090 0.000 0.902 165 D HN 0.281 nan 8.370 nan 0.000 0.530 166 R N -0.090 120.437 120.500 0.045 0.000 2.317 166 R HA 0.154 4.494 4.340 -0.000 0.000 0.208 166 R C 0.179 176.497 176.300 0.031 0.000 0.914 166 R CA 0.106 56.226 56.100 0.034 0.000 1.060 166 R CB -0.631 29.683 30.300 0.024 0.000 1.015 166 R HN 0.146 nan 8.270 nan 0.000 0.498 167 T N 1.749 116.319 114.554 0.027 0.000 2.853 167 T HA 0.110 4.460 4.350 -0.000 0.000 0.298 167 T C 1.236 175.964 174.700 0.046 0.000 0.978 167 T CA 0.103 62.216 62.100 0.022 0.000 1.152 167 T CB 1.461 70.314 68.868 -0.024 0.000 0.914 167 T HN -0.136 nan 8.240 nan 0.000 0.539 168 K N 0.939 121.373 120.400 0.056 0.000 2.335 168 K HA 0.425 4.745 4.320 -0.000 0.000 0.195 168 K C 0.571 177.224 176.600 0.089 0.000 1.058 168 K CA 0.169 56.499 56.287 0.071 0.000 0.988 168 K CB 0.755 33.299 32.500 0.074 0.000 0.880 168 K HN 0.736 nan 8.250 nan 0.000 0.513 169 A N 0.717 123.599 122.820 0.103 0.000 2.608 169 A HA 0.594 4.914 4.320 -0.000 0.000 0.292 169 A C -1.466 176.196 177.584 0.131 0.000 1.066 169 A CA -0.725 51.385 52.037 0.122 0.000 0.676 169 A CB 0.886 19.985 19.000 0.165 0.000 1.277 169 A HN 0.059 nan 8.150 nan 0.000 0.413 170 I N 1.531 122.175 120.570 0.123 0.000 2.339 170 I HA 0.553 4.723 4.170 -0.000 0.000 0.290 170 I C 0.661 176.901 176.117 0.206 0.000 0.994 170 I CA -0.378 61.011 61.300 0.148 0.000 1.191 170 I CB 1.805 39.835 38.000 0.051 0.000 1.343 170 I HN 0.777 nan 8.210 nan 0.000 0.458 171 A N 6.569 129.566 122.820 0.296 0.000 2.331 171 A HA 0.719 5.039 4.320 -0.000 0.000 0.283 171 A C -0.444 177.319 177.584 0.298 0.000 1.142 171 A CA -0.390 51.836 52.037 0.314 0.000 0.812 171 A CB 0.822 20.092 19.000 0.451 0.000 1.074 171 A HN 0.485 nan 8.150 nan 0.000 0.497 172 V N 4.107 124.160 119.914 0.231 0.000 2.407 172 V HA 0.317 4.437 4.120 -0.000 0.000 0.291 172 V C -0.481 175.676 176.094 0.105 0.000 1.018 172 V CA -0.054 62.393 62.300 0.245 0.000 0.842 172 V CB 1.222 33.187 31.823 0.237 0.000 0.996 172 V HN 0.728 nan 8.190 nan 0.000 0.426 173 I N 4.930 125.506 120.570 0.010 0.000 2.337 173 I HA 0.470 4.640 4.170 -0.000 0.000 0.285 173 I C -0.286 175.635 176.117 -0.326 0.000 1.041 173 I CA -0.071 61.130 61.300 -0.166 0.000 1.199 173 I CB 0.928 38.755 38.000 -0.289 0.000 1.370 173 I HN 0.600 nan 8.210 nan 0.000 0.470 174 N N 7.911 126.441 118.700 -0.283 0.000 2.542 174 N HA 0.429 5.169 4.740 -0.000 0.000 0.288 174 N C -2.979 172.417 175.510 -0.190 0.000 1.115 174 N CA -1.618 51.203 53.050 -0.381 0.000 0.924 174 N CB 2.495 40.727 38.487 -0.426 0.000 1.526 174 N HN 0.007 nan 8.380 nan 0.000 0.515 175 P HA 0.046 nan 4.420 nan 0.000 0.268 175 P C -0.733 176.371 177.300 -0.326 0.000 1.208 175 P CA -0.014 62.927 63.100 -0.264 0.000 0.777 175 P CB 0.466 32.030 31.700 -0.227 0.000 0.875 176 N N 2.532 120.985 118.700 -0.411 0.000 2.479 176 N HA 0.092 4.832 4.740 -0.000 0.000 0.285 176 N C -0.777 174.420 175.510 -0.521 0.000 1.075 176 N CA -0.192 52.595 53.050 -0.438 0.000 0.967 176 N CB 0.289 38.534 38.487 -0.403 0.000 1.137 176 N HN 0.278 nan 8.380 nan 0.000 0.472 177 N N 3.479 121.829 118.700 -0.585 0.000 2.392 177 N HA 0.377 5.117 4.740 -0.000 0.000 0.283 177 N C -2.201 172.860 175.510 -0.748 0.000 1.003 177 N CA -2.060 50.495 53.050 -0.826 0.000 0.892 177 N CB 1.790 39.756 38.487 -0.868 0.000 1.193 177 N HN 0.373 nan 8.380 nan 0.000 0.487 178 P HA 0.129 nan 4.420 nan 0.000 0.267 178 P C 0.623 177.300 177.300 -1.039 0.000 1.289 178 P CA 0.343 62.671 63.100 -1.287 0.000 0.866 178 P CB 0.258 30.776 31.700 -1.969 0.000 1.309 179 T N -5.062 108.903 114.554 -0.983 0.000 3.044 179 T HA 0.280 4.630 4.350 -0.000 0.000 0.255 179 T C 1.603 176.101 174.700 -0.337 0.000 1.073 179 T CA 0.980 62.571 62.100 -0.847 0.000 1.125 179 T CB -0.938 67.239 68.868 -1.153 0.000 0.908 179 T HN 0.155 nan 8.240 nan 0.000 0.480 180 G N 1.503 110.129 108.800 -0.289 0.000 2.143 180 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.249 180 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.249 180 G C 0.300 175.160 174.900 -0.067 0.000 0.981 180 G CA 0.010 45.032 45.100 -0.131 0.000 0.665 180 G HN 1.176 nan 8.290 nan 0.000 0.528 181 A N -0.625 122.152 122.820 -0.072 0.000 2.425 181 A HA 0.679 4.999 4.320 -0.000 0.000 0.242 181 A C 0.077 177.624 177.584 -0.061 0.000 1.077 181 A CA 0.560 52.625 52.037 0.046 0.000 0.781 181 A CB 0.859 19.988 19.000 0.215 0.000 1.020 181 A HN 1.497 nan 8.150 nan 0.000 0.494 182 L N 2.285 123.533 121.223 0.043 0.000 2.343 182 L HA 0.444 4.784 4.340 -0.000 0.000 0.278 182 L C -0.954 176.030 176.870 0.190 0.000 0.996 182 L CA -0.222 54.629 54.840 0.018 0.000 0.831 182 L CB 0.809 42.887 42.059 0.032 0.000 1.232 182 L HN 0.678 nan 8.230 nan 0.000 0.413 183 Y N 3.031 123.346 120.300 0.025 0.000 2.309 183 Y HA 0.299 4.849 4.550 -0.000 0.000 0.327 183 Y C 0.309 176.196 175.900 -0.021 0.000 1.172 183 Y CA -1.157 56.945 58.100 0.005 0.000 1.280 183 Y CB 1.060 39.523 38.460 0.006 0.000 1.234 183 Y HN 0.652 nan 8.280 nan 0.000 0.512 184 D N 1.226 121.708 120.400 0.136 0.000 2.494 184 D HA 0.143 4.783 4.640 -0.000 0.000 0.259 184 D C 0.637 176.950 176.300 0.022 0.000 1.109 184 D CA -0.890 53.141 54.000 0.051 0.000 1.040 184 D CB 1.009 41.827 40.800 0.030 0.000 1.175 184 D HN 0.403 nan 8.370 nan 0.000 0.584 185 K N -0.102 120.297 120.400 -0.001 0.000 2.074 185 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 185 K C 1.885 178.476 176.600 -0.016 0.000 1.048 185 K CA 1.772 58.052 56.287 -0.011 0.000 0.926 185 K CB -0.052 32.440 32.500 -0.013 0.000 0.713 185 K HN 0.421 nan 8.250 nan 0.000 0.444 186 K N -0.182 120.207 120.400 -0.019 0.000 2.020 186 K HA -0.164 4.156 4.320 -0.000 0.000 0.212 186 K C 1.920 178.491 176.600 -0.048 0.000 1.050 186 K CA 2.250 58.519 56.287 -0.030 0.000 0.929 186 K CB -0.357 32.125 32.500 -0.030 0.000 0.714 186 K HN 0.108 nan 8.250 nan 0.000 0.443 187 T N 1.673 116.190 114.554 -0.061 0.000 2.684 187 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 187 T C 1.782 176.425 174.700 -0.095 0.000 1.036 187 T CA 1.666 63.697 62.100 -0.116 0.000 1.148 187 T CB -0.161 68.598 68.868 -0.181 0.000 0.863 187 T HN 0.177 nan 8.240 nan 0.000 0.436 188 L N 0.632 121.832 121.223 -0.039 0.000 2.056 188 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 188 L C 2.898 179.754 176.870 -0.023 0.000 1.078 188 L CA 1.096 55.928 54.840 -0.012 0.000 0.749 188 L CB -0.495 41.573 42.059 0.016 0.000 0.901 188 L HN 0.169 nan 8.230 nan 0.000 0.433 189 E N 0.346 120.532 120.200 -0.024 0.000 2.110 189 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 189 E C 2.034 178.617 176.600 -0.028 0.000 0.988 189 E CA 1.203 57.591 56.400 -0.020 0.000 0.804 189 E CB -0.112 29.578 29.700 -0.017 0.000 0.745 189 E HN 0.567 nan 8.360 nan 0.000 0.458 190 E N 0.351 120.523 120.200 -0.046 0.000 2.106 190 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 190 E C 2.240 178.799 176.600 -0.068 0.000 0.984 190 E CA 0.449 56.816 56.400 -0.055 0.000 0.806 190 E CB -0.045 29.613 29.700 -0.069 0.000 0.750 190 E HN 0.227 nan 8.360 nan 0.000 0.458 191 I N 0.880 121.397 120.570 -0.089 0.000 2.252 191 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 191 I C 2.226 178.314 176.117 -0.047 0.000 1.102 191 I CA 0.899 62.137 61.300 -0.104 0.000 1.385 191 I CB -0.110 37.816 38.000 -0.124 0.000 1.064 191 I HN 0.124 nan 8.210 nan 0.000 0.414 192 L N 0.414 121.624 121.223 -0.022 0.000 2.083 192 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 192 L C 2.273 179.149 176.870 0.011 0.000 1.083 192 L CA 1.232 56.074 54.840 0.002 0.000 0.752 192 L CB -0.734 41.329 42.059 0.007 0.000 0.899 192 L HN 0.309 nan 8.230 nan 0.000 0.433 193 N N 0.366 119.068 118.700 0.004 0.000 2.084 193 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 193 N C 1.869 177.403 175.510 0.041 0.000 1.030 193 N CA 1.382 54.441 53.050 0.014 0.000 0.849 193 N CB -0.314 38.175 38.487 0.003 0.000 1.012 193 N HN 0.266 nan 8.380 nan 0.000 0.423 194 I N 1.016 121.611 120.570 0.042 0.000 2.127 194 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 194 I C 2.266 178.476 176.117 0.154 0.000 1.075 194 I CA 1.335 62.696 61.300 0.101 0.000 1.334 194 I CB -0.376 37.628 38.000 0.007 0.000 1.040 194 I HN 0.085 nan 8.210 nan 0.000 0.405 195 A N 0.789 123.653 122.820 0.072 0.000 1.940 195 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 195 A C 2.416 180.061 177.584 0.102 0.000 1.176 195 A CA 2.008 54.094 52.037 0.082 0.000 0.631 195 A CB -1.431 17.596 19.000 0.045 0.000 0.814 195 A HN 0.500 nan 8.150 nan 0.000 0.446 196 G N -0.647 108.197 108.800 0.073 0.000 2.402 196 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 196 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 196 G C 1.459 176.385 174.900 0.043 0.000 1.162 196 G CA 1.022 46.152 45.100 0.051 0.000 0.777 196 G HN 0.669 nan 8.290 nan 0.000 0.539 197 E N -0.523 119.709 120.200 0.052 0.000 2.085 197 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 197 E C 1.719 178.241 176.600 -0.130 0.000 0.994 197 E CA 0.984 57.364 56.400 -0.033 0.000 0.801 197 E CB -0.219 29.469 29.700 -0.020 0.000 0.743 197 E HN 0.584 nan 8.360 nan 0.000 0.453 198 Y N 0.397 120.696 120.300 -0.001 0.000 2.466 198 Y HA 0.160 4.710 4.550 -0.000 0.000 0.272 198 Y C -0.101 175.804 175.900 0.008 0.000 1.169 198 Y CA 0.617 58.719 58.100 0.004 0.000 1.285 198 Y CB 0.413 38.876 38.460 0.006 0.000 1.078 198 Y HN 0.039 nan 8.280 nan 0.000 0.523 199 E N 0.632 120.899 120.200 0.112 0.000 2.271 199 E HA -0.223 4.127 4.350 -0.000 0.000 0.223 199 E C -0.617 176.032 176.600 0.082 0.000 1.223 199 E CA 0.613 57.056 56.400 0.070 0.000 0.704 199 E CB -2.019 27.703 29.700 0.036 0.000 1.194 199 E HN 0.600 nan 8.360 nan 0.000 0.375 200 I N -3.905 116.721 120.570 0.093 0.000 2.828 200 I HA 0.730 4.900 4.170 -0.000 0.000 0.302 200 I C -2.612 173.547 176.117 0.070 0.000 1.101 200 I CA -2.962 58.387 61.300 0.081 0.000 1.031 200 I CB 2.358 40.411 38.000 0.088 0.000 1.231 200 I HN -0.279 nan 8.210 nan 0.000 0.427 201 P HA 0.228 nan 4.420 nan 0.000 0.276 201 P C -0.723 176.620 177.300 0.072 0.000 1.252 201 P CA -0.326 62.815 63.100 0.067 0.000 0.802 201 P CB 1.677 33.419 31.700 0.071 0.000 1.035 202 V N 2.537 122.490 119.914 0.065 0.000 2.427 202 V HA 0.304 4.424 4.120 -0.000 0.000 0.286 202 V C 0.569 176.701 176.094 0.064 0.000 1.034 202 V CA -0.564 61.778 62.300 0.069 0.000 0.893 202 V CB 1.011 32.867 31.823 0.055 0.000 0.982 202 V HN 0.339 nan 8.190 nan 0.000 0.452 203 I N 3.652 124.273 120.570 0.085 0.000 2.321 203 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 203 I C 0.253 176.407 176.117 0.061 0.000 0.998 203 I CA 0.122 61.453 61.300 0.051 0.000 1.227 203 I CB 1.698 39.737 38.000 0.065 0.000 1.368 203 I HN 0.563 nan 8.210 nan 0.000 0.466 204 S N 4.942 120.640 115.700 -0.003 0.000 2.498 204 S HA 0.211 4.681 4.470 -0.000 0.000 0.324 204 S C -0.650 173.927 174.600 -0.038 0.000 1.071 204 S CA -0.691 57.513 58.200 0.006 0.000 1.113 204 S CB 0.430 63.629 63.200 -0.001 0.000 0.976 204 S HN 0.539 nan 8.310 nan 0.000 0.462 205 D N 3.783 124.181 120.400 -0.003 0.000 2.339 205 D HA 0.212 4.852 4.640 -0.000 0.000 0.241 205 D C 0.176 176.404 176.300 -0.119 0.000 1.183 205 D CA -0.085 53.885 54.000 -0.050 0.000 0.859 205 D CB 0.827 41.649 40.800 0.037 0.000 1.067 205 D HN 0.685 nan 8.370 nan 0.000 0.484 206 E N 3.360 123.451 120.200 -0.181 0.000 2.789 206 E HA 0.054 4.404 4.350 -0.000 0.000 0.208 206 E C 1.290 177.699 176.600 -0.319 0.000 0.988 206 E CA -0.319 55.933 56.400 -0.246 0.000 1.092 206 E CB 0.677 30.284 29.700 -0.154 0.000 1.066 206 E HN 0.387 nan 8.360 nan 0.000 0.465 207 I N 0.310 120.660 120.570 -0.367 0.000 2.315 207 I HA -0.286 3.884 4.170 -0.000 0.000 0.251 207 I C 1.080 176.827 176.117 -0.617 0.000 1.125 207 I CA 1.730 62.730 61.300 -0.501 0.000 1.392 207 I CB 0.034 37.674 38.000 -0.601 0.000 1.065 207 I HN 0.173 nan 8.210 nan 0.000 0.424 208 Y N -0.271 119.822 120.300 -0.345 0.000 2.468 208 Y HA 0.087 4.637 4.550 -0.000 0.000 0.268 208 Y C 1.774 177.438 175.900 -0.395 0.000 1.177 208 Y CA -0.151 57.724 58.100 -0.375 0.000 1.265 208 Y CB -0.697 37.519 38.460 -0.407 0.000 1.103 208 Y HN 0.101 nan 8.280 nan 0.000 0.522 209 D N 0.882 121.063 120.400 -0.366 0.000 2.897 209 D HA -0.305 4.335 4.640 -0.000 0.000 0.560 209 D C 1.506 177.657 176.300 -0.249 0.000 0.994 209 D CA 2.199 55.934 54.000 -0.442 0.000 1.576 209 D CB -0.395 40.257 40.800 -0.247 0.000 0.580 209 D HN 0.316 nan 8.370 nan 0.000 0.491 210 L N -0.694 120.420 121.223 -0.181 0.000 2.592 210 L HA 0.167 4.507 4.340 -0.000 0.000 0.227 210 L C 1.438 178.210 176.870 -0.164 0.000 1.127 210 L CA -0.170 54.587 54.840 -0.137 0.000 0.884 210 L CB -0.017 41.961 42.059 -0.136 0.000 1.065 210 L HN 0.095 nan 8.230 nan 0.000 0.457 211 M N 1.717 121.201 119.600 -0.194 0.000 3.652 211 M HA 0.114 4.594 4.480 -0.000 0.000 0.208 211 M C 0.068 176.089 176.300 -0.465 0.000 1.307 211 M CA -0.028 55.122 55.300 -0.250 0.000 1.524 211 M CB -0.231 32.287 32.600 -0.137 0.000 1.067 211 M HN 0.070 nan 8.290 nan 0.000 0.590 212 T N -2.528 111.754 114.554 -0.454 0.000 2.912 212 T HA 0.412 4.762 4.350 -0.000 0.000 0.288 212 T C 0.134 174.494 174.700 -0.566 0.000 1.030 212 T CA -0.665 61.149 62.100 -0.476 0.000 1.020 212 T CB 1.141 69.905 68.868 -0.174 0.000 1.056 212 T HN 0.393 nan 8.240 nan 0.000 0.480 213 Y N 0.033 120.345 120.300 0.020 0.000 2.422 213 Y HA 0.261 4.811 4.550 -0.000 0.000 0.291 213 Y C 1.189 177.091 175.900 0.003 0.000 1.144 213 Y CA -0.441 57.668 58.100 0.015 0.000 1.208 213 Y CB 0.542 39.003 38.460 0.003 0.000 1.195 213 Y HN 0.631 nan 8.280 nan 0.000 0.535 214 E N 1.001 121.273 120.200 0.120 0.000 2.255 214 E HA 0.498 4.848 4.350 -0.000 0.000 0.256 214 E C -0.210 176.410 176.600 0.035 0.000 0.887 214 E CA -0.391 56.047 56.400 0.063 0.000 0.782 214 E CB 1.568 31.298 29.700 0.050 0.000 1.214 214 E HN 0.343 nan 8.360 nan 0.000 0.417 215 G N 3.108 111.922 108.800 0.023 0.000 2.722 215 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.686 215 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.686 215 G C -0.812 174.095 174.900 0.011 0.000 1.282 215 G CA -0.621 44.488 45.100 0.015 0.000 0.817 215 G HN 0.585 nan 8.290 nan 0.000 0.605 216 E N 0.898 121.105 120.200 0.012 0.000 2.319 216 E HA 0.271 4.621 4.350 -0.000 0.000 0.268 216 E C 0.758 177.380 176.600 0.037 0.000 1.050 216 E CA -0.755 55.658 56.400 0.022 0.000 0.878 216 E CB 0.893 30.604 29.700 0.018 0.000 1.066 216 E HN 0.587 nan 8.360 nan 0.000 0.406 217 H N 3.054 122.104 119.070 -0.034 0.000 2.848 217 H HA 0.143 4.699 4.556 -0.000 0.000 0.341 217 H C -0.774 174.550 175.328 -0.007 0.000 1.060 217 H CA 0.260 56.289 56.048 -0.032 0.000 1.444 217 H CB 0.411 30.142 29.762 -0.051 0.000 1.446 217 H HN 0.383 nan 8.280 nan 0.000 0.583 218 I N 3.679 123.856 120.570 -0.656 0.000 2.406 218 I HA 0.031 4.201 4.170 -0.000 0.000 0.290 218 I C 0.200 175.900 176.117 -0.695 0.000 0.999 218 I CA -0.538 60.479 61.300 -0.472 0.000 1.124 218 I CB 1.807 39.686 38.000 -0.202 0.000 1.289 218 I HN 0.436 nan 8.210 nan 0.000 0.441 219 S N 7.376 122.863 115.700 -0.354 0.000 2.499 219 S HA 0.383 4.853 4.470 -0.000 0.000 0.279 219 S C -1.509 173.070 174.600 -0.034 0.000 1.219 219 S CA -1.589 56.545 58.200 -0.111 0.000 1.062 219 S CB 1.120 64.374 63.200 0.090 0.000 0.978 219 S HN 0.383 nan 8.310 nan 0.000 0.489 220 P HA -0.010 nan 4.420 nan 0.000 0.221 220 P C 1.480 178.800 177.300 0.033 0.000 1.145 220 P CA 1.048 64.159 63.100 0.019 0.000 0.795 220 P CB -0.322 31.399 31.700 0.035 0.000 0.775 221 G N 0.046 108.876 108.800 0.049 0.000 2.450 221 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 221 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 221 G C 1.632 176.582 174.900 0.083 0.000 1.130 221 G CA 0.823 45.974 45.100 0.084 0.000 0.760 221 G HN 0.251 nan 8.290 nan 0.000 0.557 222 S N 0.201 115.938 115.700 0.062 0.000 2.406 222 S HA 0.078 4.548 4.470 -0.000 0.000 0.228 222 S C 2.143 176.760 174.600 0.028 0.000 1.020 222 S CA 0.603 58.829 58.200 0.043 0.000 0.965 222 S CB -0.067 63.147 63.200 0.023 0.000 0.798 222 S HN 0.328 nan 8.310 nan 0.000 0.488 223 L N 0.425 121.661 121.223 0.022 0.000 2.298 223 L HA 0.123 4.463 4.340 -0.000 0.000 0.209 223 L C 1.514 178.395 176.870 0.019 0.000 1.084 223 L CA 0.237 55.086 54.840 0.014 0.000 0.816 223 L CB -0.545 41.516 42.059 0.004 0.000 0.967 223 L HN 0.168 nan 8.230 nan 0.000 0.460 224 T N -0.156 114.415 114.554 0.028 0.000 2.906 224 T HA -0.015 4.335 4.350 -0.000 0.000 0.320 224 T C 1.000 175.717 174.700 0.029 0.000 1.088 224 T CA 0.292 62.411 62.100 0.030 0.000 1.120 224 T CB 1.167 70.059 68.868 0.040 0.000 1.000 224 T HN 0.076 nan 8.240 nan 0.000 0.550 225 K N 2.016 122.431 120.400 0.025 0.000 2.353 225 K HA 0.133 4.453 4.320 -0.000 0.000 0.206 225 K C 1.668 178.283 176.600 0.025 0.000 1.191 225 K CA 0.674 56.975 56.287 0.023 0.000 0.897 225 K CB -0.359 32.150 32.500 0.016 0.000 1.283 225 K HN 0.898 nan 8.250 nan 0.000 0.477 226 D N 0.391 120.805 120.400 0.023 0.000 2.463 226 D HA 0.057 4.697 4.640 -0.000 0.000 0.237 226 D C 0.723 177.041 176.300 0.029 0.000 1.013 226 D CA 0.187 54.201 54.000 0.023 0.000 0.910 226 D CB -0.594 40.216 40.800 0.017 0.000 1.080 226 D HN 0.083 nan 8.370 nan 0.000 0.498 227 V N 3.599 123.532 119.914 0.032 0.000 2.529 227 V HA 0.167 4.287 4.120 -0.000 0.000 0.292 227 V C -2.187 173.935 176.094 0.047 0.000 1.028 227 V CA -0.936 61.387 62.300 0.039 0.000 1.074 227 V CB 0.650 32.495 31.823 0.037 0.000 0.958 227 V HN 0.081 nan 8.190 nan 0.000 0.481 228 P HA 0.260 nan 4.420 nan 0.000 0.276 228 P C -0.763 176.579 177.300 0.071 0.000 1.235 228 P CA -0.054 63.085 63.100 0.066 0.000 0.772 228 P CB 0.827 32.562 31.700 0.058 0.000 0.871 229 V N 5.364 125.324 119.914 0.078 0.000 2.495 229 V HA 0.396 4.516 4.120 -0.000 0.000 0.298 229 V C 0.322 176.437 176.094 0.034 0.000 1.031 229 V CA -0.575 61.753 62.300 0.046 0.000 0.871 229 V CB 1.632 33.470 31.823 0.025 0.000 0.988 229 V HN 0.363 nan 8.190 nan 0.000 0.432 230 I N 4.915 125.484 120.570 -0.001 0.000 2.328 230 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 230 I C -0.369 175.600 176.117 -0.246 0.000 1.012 230 I CA -0.636 60.608 61.300 -0.093 0.000 1.195 230 I CB 1.595 39.597 38.000 0.003 0.000 1.350 230 I HN 0.265 nan 8.210 nan 0.000 0.464 231 V N 7.405 127.012 119.914 -0.511 0.000 2.439 231 V HA 0.440 4.560 4.120 -0.000 0.000 0.282 231 V C 0.219 176.010 176.094 -0.506 0.000 1.039 231 V CA -0.351 61.601 62.300 -0.580 0.000 0.913 231 V CB 1.518 32.724 31.823 -1.029 0.000 0.983 231 V HN 0.664 nan 8.190 nan 0.000 0.460 232 M N 4.751 124.151 119.600 -0.333 0.000 2.456 232 M HA 0.557 5.037 4.480 -0.000 0.000 0.324 232 M C -0.396 175.686 176.300 -0.363 0.000 1.124 232 M CA -0.295 54.813 55.300 -0.320 0.000 0.959 232 M CB 2.029 34.480 32.600 -0.249 0.000 1.692 232 M HN 0.663 nan 8.290 nan 0.000 0.444 233 N N 0.040 118.397 118.700 -0.571 0.000 3.277 233 N HA 0.850 5.590 4.740 -0.000 0.000 0.278 233 N C -1.526 173.542 175.510 -0.736 0.000 1.544 233 N CA -0.122 52.536 53.050 -0.653 0.000 0.869 233 N CB 2.491 40.581 38.487 -0.661 0.000 1.584 233 N HN 0.865 nan 8.380 nan 0.000 0.564 234 G N -0.458 108.055 108.800 -0.479 0.000 2.342 234 G HA2 0.302 4.262 3.960 -0.000 0.000 0.297 234 G HA3 0.302 4.262 3.960 -0.000 0.000 0.297 234 G C -0.768 174.103 174.900 -0.048 0.000 1.313 234 G CA -0.453 44.494 45.100 -0.255 0.000 0.830 234 G HN 0.317 nan 8.290 nan 0.000 0.506 235 L N 0.803 122.006 121.223 -0.033 0.000 2.446 235 L HA 0.229 4.569 4.340 -0.000 0.000 0.219 235 L C 2.832 179.728 176.870 0.043 0.000 1.116 235 L CA 1.430 56.285 54.840 0.025 0.000 0.844 235 L CB -0.328 41.724 42.059 -0.010 0.000 0.970 235 L HN 0.502 nan 8.230 nan 0.000 0.457 236 S N -0.475 115.196 115.700 -0.048 0.000 2.359 236 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 236 S C 1.880 176.376 174.600 -0.173 0.000 1.035 236 S CA 1.359 59.502 58.200 -0.096 0.000 1.018 236 S CB 0.079 63.222 63.200 -0.094 0.000 0.876 236 S HN 0.337 nan 8.310 nan 0.000 0.448 237 K N 0.210 120.451 120.400 -0.264 0.000 2.214 237 K HA 0.287 4.607 4.320 -0.000 0.000 0.210 237 K C 2.106 178.284 176.600 -0.704 0.000 1.036 237 K CA 0.470 56.519 56.287 -0.398 0.000 0.958 237 K CB -1.165 31.031 32.500 -0.506 0.000 0.973 237 K HN 0.180 nan 8.250 nan 0.000 0.466 238 V N 1.181 120.804 119.914 -0.485 0.000 2.594 238 V HA -0.193 3.926 4.120 -0.000 0.000 0.253 238 V C 1.163 176.985 176.094 -0.453 0.000 1.069 238 V CA 1.637 63.628 62.300 -0.516 0.000 1.082 238 V CB -0.522 31.043 31.823 -0.430 0.000 0.680 238 V HN 0.252 nan 8.190 nan 0.000 0.469 239 Y N -2.661 117.557 120.300 -0.138 0.000 2.557 239 Y HA 0.428 4.978 4.550 -0.000 0.000 0.247 239 Y C 0.468 176.417 175.900 0.082 0.000 1.164 239 Y CA -1.119 57.051 58.100 0.116 0.000 1.218 239 Y CB -0.005 38.485 38.460 0.050 0.000 1.210 239 Y HN 0.102 nan 8.280 nan 0.000 0.529 240 F N 0.281 120.271 119.950 0.067 0.000 2.943 240 F HA -0.259 4.268 4.527 -0.000 0.000 0.258 240 F C 0.475 176.134 175.800 -0.235 0.000 0.995 240 F CA 0.464 58.426 58.000 -0.064 0.000 0.896 240 F CB -1.548 37.448 39.000 -0.006 0.000 0.821 240 F HN 0.155 nan 8.300 nan 0.000 0.828 241 A N -0.425 122.266 122.820 -0.216 0.000 3.365 241 A HA 0.519 4.839 4.320 -0.000 0.000 0.258 241 A C 1.181 178.603 177.584 -0.270 0.000 0.964 241 A CA 0.130 51.827 52.037 -0.566 0.000 0.988 241 A CB -0.245 18.197 19.000 -0.929 0.000 1.193 241 A HN 0.427 nan 8.150 nan 0.000 0.508 242 T N -2.601 111.866 114.554 -0.146 0.000 2.788 242 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 242 T C 1.801 176.518 174.700 0.027 0.000 1.044 242 T CA 1.893 63.972 62.100 -0.034 0.000 1.139 242 T CB -0.316 68.553 68.868 0.002 0.000 0.867 242 T HN 0.678 nan 8.240 nan 0.000 0.454 243 G N -0.542 108.270 108.800 0.021 0.000 2.744 243 G HA2 0.025 3.985 3.960 -0.000 0.000 0.211 243 G HA3 0.025 3.985 3.960 -0.000 0.000 0.211 243 G C 0.927 176.041 174.900 0.356 0.000 1.143 243 G CA -0.121 45.070 45.100 0.152 0.000 0.788 243 G HN 0.500 nan 8.290 nan 0.000 0.534 244 W N 0.295 121.660 121.300 0.108 0.000 2.770 244 W HA 0.277 4.937 4.660 -0.000 0.000 0.256 244 W C 0.494 177.068 176.519 0.091 0.000 1.291 244 W CA -0.616 56.822 57.345 0.154 0.000 1.396 244 W CB -0.021 29.566 29.460 0.212 0.000 1.114 244 W HN 0.050 nan 8.180 nan 0.000 0.637 245 R N -0.333 120.320 120.500 0.255 0.000 3.146 245 R HA -0.210 4.130 4.340 -0.000 0.000 0.250 245 R C -0.967 175.400 176.300 0.112 0.000 0.912 245 R CA 0.342 56.527 56.100 0.142 0.000 0.633 245 R CB -2.782 27.590 30.300 0.120 0.000 1.180 245 R HN 0.234 nan 8.270 nan 0.000 0.464 246 L N -1.194 120.090 121.223 0.102 0.000 2.455 246 L HA 0.849 5.189 4.340 -0.000 0.000 0.264 246 L C 0.480 177.364 176.870 0.023 0.000 0.968 246 L CA 0.341 55.220 54.840 0.065 0.000 0.827 246 L CB 2.386 44.491 42.059 0.078 0.000 1.317 246 L HN 0.452 nan 8.230 nan 0.000 0.407 247 G N 1.682 110.491 108.800 0.014 0.000 2.650 247 G HA2 0.595 4.555 3.960 -0.000 0.000 0.310 247 G HA3 0.595 4.555 3.960 -0.000 0.000 0.310 247 G C -2.098 172.850 174.900 0.080 0.000 1.270 247 G CA 0.058 45.134 45.100 -0.039 0.000 0.810 247 G HN 0.799 nan 8.290 nan 0.000 0.493 248 Y N -2.255 118.007 120.300 -0.063 0.000 2.677 248 Y HA 0.769 5.319 4.550 -0.000 0.000 0.334 248 Y C -0.603 175.238 175.900 -0.098 0.000 1.196 248 Y CA -1.551 56.510 58.100 -0.066 0.000 1.059 248 Y CB 1.344 39.781 38.460 -0.038 0.000 1.315 248 Y HN 0.896 nan 8.280 nan 0.000 0.455 249 M N 2.280 121.917 119.600 0.061 0.000 2.572 249 M HA 0.879 5.359 4.480 -0.000 0.000 0.299 249 M C -2.029 174.170 176.300 -0.170 0.000 1.205 249 M CA -0.815 54.390 55.300 -0.159 0.000 0.876 249 M CB 3.229 35.647 32.600 -0.305 0.000 1.728 249 M HN 0.932 nan 8.290 nan 0.000 0.458 250 Y N -0.565 119.488 120.300 -0.412 0.000 2.615 250 Y HA 0.843 5.393 4.550 -0.000 0.000 0.341 250 Y C -2.313 173.226 175.900 -0.602 0.000 1.089 250 Y CA -1.712 56.062 58.100 -0.544 0.000 1.049 250 Y CB 1.223 39.582 38.460 -0.168 0.000 1.296 250 Y HN 0.616 nan 8.280 nan 0.000 0.470 251 F N 1.178 121.256 119.950 0.214 0.000 2.467 251 F HA 0.644 5.171 4.527 -0.000 0.000 0.336 251 F C -0.764 175.136 175.800 0.166 0.000 1.123 251 F CA -1.349 56.711 58.000 0.100 0.000 0.964 251 F CB 1.997 41.035 39.000 0.062 0.000 1.136 251 F HN 0.322 nan 8.300 nan 0.000 0.447 252 V N 2.473 122.547 119.914 0.268 0.000 2.311 252 V HA 0.404 4.524 4.120 -0.000 0.000 0.275 252 V C -0.933 175.253 176.094 0.152 0.000 1.022 252 V CA -0.297 62.128 62.300 0.207 0.000 0.830 252 V CB 1.174 33.102 31.823 0.176 0.000 1.012 252 V HN 0.770 nan 8.190 nan 0.000 0.452 253 D N 5.767 126.246 120.400 0.131 0.000 3.036 253 D HA 0.266 4.906 4.640 -0.000 0.000 0.244 253 D C -1.317 175.020 176.300 0.061 0.000 1.337 253 D CA -0.722 53.331 54.000 0.088 0.000 0.829 253 D CB 1.538 42.390 40.800 0.087 0.000 1.478 253 D HN 0.262 nan 8.370 nan 0.000 0.570 254 P HA -0.152 nan 4.420 nan 0.000 0.216 254 P C 0.617 177.932 177.300 0.025 0.000 1.153 254 P CA 1.089 64.212 63.100 0.038 0.000 0.858 254 P CB 0.328 32.048 31.700 0.034 0.000 0.789 255 E N -0.966 119.247 120.200 0.021 0.000 2.512 255 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 255 E C 0.626 177.228 176.600 0.004 0.000 1.083 255 E CA 0.469 56.876 56.400 0.011 0.000 0.873 255 E CB -1.008 28.698 29.700 0.011 0.000 0.897 255 E HN 0.377 nan 8.360 nan 0.000 0.514 256 N N 2.147 120.849 118.700 0.003 0.000 2.716 256 N HA -0.281 4.459 4.740 -0.000 0.000 0.250 256 N C 0.795 176.290 175.510 -0.025 0.000 1.033 256 N CA 1.421 54.462 53.050 -0.016 0.000 0.727 256 N CB -2.338 36.137 38.487 -0.019 0.000 0.950 256 N HN 0.296 nan 8.380 nan 0.000 0.541 257 K N -0.955 119.436 120.400 -0.015 0.000 2.365 257 K HA 0.198 4.518 4.320 -0.000 0.000 0.199 257 K C 1.431 178.011 176.600 -0.032 0.000 1.045 257 K CA 1.194 57.473 56.287 -0.014 0.000 0.962 257 K CB 0.182 32.684 32.500 0.003 0.000 0.759 257 K HN 0.720 nan 8.250 nan 0.000 0.469 258 L N 1.055 122.242 121.223 -0.061 0.000 2.629 258 L HA 0.027 4.367 4.340 -0.000 0.000 0.230 258 L C 1.903 178.675 176.870 -0.163 0.000 1.151 258 L CA -0.084 54.688 54.840 -0.113 0.000 0.924 258 L CB -0.141 41.819 42.059 -0.166 0.000 1.137 258 L HN 0.162 nan 8.230 nan 0.000 0.457 259 S N -0.536 115.093 115.700 -0.118 0.000 2.383 259 S HA -0.280 4.190 4.470 -0.000 0.000 0.229 259 S C 1.756 176.291 174.600 -0.109 0.000 1.030 259 S CA 1.545 59.674 58.200 -0.118 0.000 1.002 259 S CB -0.154 63.001 63.200 -0.075 0.000 0.829 259 S HN 0.583 nan 8.310 nan 0.000 0.467 260 E N 0.746 120.897 120.200 -0.081 0.000 2.072 260 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 260 E C 1.932 178.487 176.600 -0.074 0.000 0.982 260 E CA 1.104 57.467 56.400 -0.063 0.000 0.803 260 E CB -0.118 29.558 29.700 -0.039 0.000 0.755 260 E HN 0.440 nan 8.360 nan 0.000 0.453 261 V N 1.232 121.092 119.914 -0.090 0.000 2.407 261 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 261 V C 2.320 178.331 176.094 -0.139 0.000 1.055 261 V CA 2.006 64.251 62.300 -0.090 0.000 1.049 261 V CB -0.502 31.274 31.823 -0.077 0.000 0.662 261 V HN 0.242 nan 8.190 nan 0.000 0.455 262 R N -0.196 120.157 120.500 -0.246 0.000 2.090 262 R HA -0.135 4.205 4.340 -0.000 0.000 0.228 262 R C 2.395 178.612 176.300 -0.139 0.000 1.110 262 R CA 1.367 57.281 56.100 -0.311 0.000 0.973 262 R CB -0.310 29.696 30.300 -0.491 0.000 0.869 262 R HN 0.601 nan 8.270 nan 0.000 0.440 263 E N 1.006 121.143 120.200 -0.105 0.000 2.058 263 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 263 E C 1.932 178.510 176.600 -0.037 0.000 0.997 263 E CA 1.349 57.714 56.400 -0.058 0.000 0.801 263 E CB -0.022 29.649 29.700 -0.048 0.000 0.746 263 E HN 0.361 nan 8.360 nan 0.000 0.450 264 A N 1.075 123.872 122.820 -0.039 0.000 1.902 264 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 264 A C 2.184 179.760 177.584 -0.012 0.000 1.181 264 A CA 1.174 53.198 52.037 -0.022 0.000 0.623 264 A CB -0.581 18.407 19.000 -0.022 0.000 0.818 264 A HN 0.317 nan 8.150 nan 0.000 0.443 265 I N -0.106 120.457 120.570 -0.011 0.000 2.179 265 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 265 I C 1.961 178.095 176.117 0.028 0.000 1.088 265 I CA 1.583 62.896 61.300 0.021 0.000 1.357 265 I CB -0.445 37.605 38.000 0.083 0.000 1.051 265 I HN 0.274 nan 8.210 nan 0.000 0.409 266 D N 0.704 121.117 120.400 0.021 0.000 2.123 266 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 266 D C 2.321 178.626 176.300 0.010 0.000 0.992 266 D CA 1.255 55.267 54.000 0.020 0.000 0.833 266 D CB -0.253 40.554 40.800 0.011 0.000 0.954 266 D HN 0.290 nan 8.370 nan 0.000 0.455 267 R N 0.098 120.600 120.500 0.003 0.000 2.091 267 R HA -0.078 4.262 4.340 -0.000 0.000 0.238 267 R C 2.578 178.883 176.300 0.009 0.000 1.136 267 R CA 0.775 56.877 56.100 0.004 0.000 0.959 267 R CB -0.337 29.964 30.300 0.002 0.000 0.856 267 R HN 0.231 nan 8.270 nan 0.000 0.437 268 L N -0.225 121.006 121.223 0.012 0.000 2.072 268 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 268 L C 2.669 179.551 176.870 0.019 0.000 1.079 268 L CA 1.039 55.891 54.840 0.020 0.000 0.752 268 L CB -0.534 41.535 42.059 0.017 0.000 0.906 268 L HN 0.242 nan 8.230 nan 0.000 0.436 269 A N 0.217 123.047 122.820 0.016 0.000 1.933 269 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 269 A C 2.388 179.972 177.584 0.001 0.000 1.175 269 A CA 1.440 53.486 52.037 0.014 0.000 0.628 269 A CB -0.444 18.571 19.000 0.024 0.000 0.814 269 A HN 0.307 nan 8.150 nan 0.000 0.444 270 R N -0.243 120.255 120.500 -0.002 0.000 2.081 270 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 270 R C 2.115 178.396 176.300 -0.030 0.000 1.131 270 R CA 1.721 57.811 56.100 -0.017 0.000 0.960 270 R CB -0.632 29.661 30.300 -0.012 0.000 0.856 270 R HN 0.824 nan 8.270 nan 0.000 0.436 271 I N -0.125 120.435 120.570 -0.015 0.000 2.928 271 I HA -0.066 4.104 4.170 -0.000 0.000 0.266 271 I C 1.563 177.668 176.117 -0.021 0.000 1.234 271 I CA 0.862 62.151 61.300 -0.017 0.000 1.483 271 I CB -0.038 37.963 38.000 0.003 0.000 1.097 271 I HN -0.066 nan 8.210 nan 0.000 0.455 272 R N 1.368 121.860 120.500 -0.014 0.000 2.310 272 R HA 0.365 4.705 4.340 -0.000 0.000 0.202 272 R C 1.052 177.324 176.300 -0.048 0.000 0.933 272 R CA 0.282 56.375 56.100 -0.012 0.000 1.054 272 R CB -0.779 29.530 30.300 0.016 0.000 0.985 272 R HN 0.543 nan 8.270 nan 0.000 0.489 273 L N -2.277 118.892 121.223 -0.090 0.000 3.720 273 L HA -0.375 3.964 4.340 -0.000 0.000 0.056 273 L C 0.096 176.907 176.870 -0.098 0.000 4.318 273 L CA 1.543 56.274 54.840 -0.181 0.000 0.635 273 L CB -2.083 39.746 42.059 -0.383 0.000 3.500 273 L HN 0.640 nan 8.230 nan 0.000 0.935 274 C N -4.014 115.264 119.300 -0.036 0.000 3.253 274 C HA 0.712 5.172 4.460 -0.000 0.000 0.342 274 C C -2.719 172.303 174.990 0.054 0.000 1.306 274 C CA -1.036 57.999 59.018 0.028 0.000 1.207 274 C CB 0.633 28.418 27.740 0.074 0.000 1.479 274 C HN 0.337 nan 8.230 nan 0.000 0.469 275 P HA 0.253 nan 4.420 nan 0.000 0.279 275 P C -0.528 176.804 177.300 0.053 0.000 1.282 275 P CA -0.329 62.798 63.100 0.045 0.000 0.788 275 P CB 0.418 32.133 31.700 0.026 0.000 1.139 276 N N -0.174 118.548 118.700 0.036 0.000 2.412 276 N HA -0.037 4.703 4.740 -0.000 0.000 0.258 276 N C 0.670 176.163 175.510 -0.027 0.000 1.236 276 N CA 0.740 53.798 53.050 0.014 0.000 0.882 276 N CB 0.409 38.901 38.487 0.009 0.000 1.066 276 N HN 0.210 nan 8.380 nan 0.000 0.465 277 T N 4.367 118.905 114.554 -0.027 0.000 2.698 277 T HA 0.002 4.352 4.350 -0.000 0.000 0.260 277 T C -0.991 173.692 174.700 -0.028 0.000 1.044 277 T CA 1.209 63.288 62.100 -0.034 0.000 1.149 277 T CB -0.643 68.168 68.868 -0.095 0.000 0.864 277 T HN 0.611 nan 8.240 nan 0.000 0.419 278 P HA -0.002 nan 4.420 nan 0.000 0.218 278 P C 1.314 178.277 177.300 -0.563 0.000 1.148 278 P CA 1.185 64.188 63.100 -0.161 0.000 0.822 278 P CB -0.227 31.416 31.700 -0.095 0.000 0.784 279 A N 0.366 122.676 122.820 -0.849 0.000 1.978 279 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 279 A C 2.315 179.630 177.584 -0.447 0.000 1.170 279 A CA 1.509 52.941 52.037 -1.009 0.000 0.636 279 A CB -1.316 17.362 19.000 -0.535 0.000 0.810 279 A HN 0.237 nan 8.150 nan 0.000 0.448 280 Q N -1.726 117.911 119.800 -0.272 0.000 2.224 280 Q HA -0.121 4.219 4.340 -0.000 0.000 0.203 280 Q C 1.651 177.457 176.000 -0.323 0.000 0.970 280 Q CA 1.271 56.924 55.803 -0.251 0.000 0.865 280 Q CB -0.249 28.334 28.738 -0.258 0.000 0.922 280 Q HN 0.770 nan 8.270 nan 0.000 0.445 281 F N 0.537 120.328 119.950 -0.265 0.000 2.163 281 F HA -0.118 4.409 4.527 -0.000 0.000 0.297 281 F C 2.438 178.141 175.800 -0.161 0.000 1.094 281 F CA 0.979 58.855 58.000 -0.207 0.000 1.290 281 F CB -0.511 38.362 39.000 -0.211 0.000 1.017 281 F HN 0.040 nan 8.300 nan 0.000 0.483 282 A N 0.153 122.934 122.820 -0.066 0.000 1.908 282 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 282 A C 2.406 180.002 177.584 0.021 0.000 1.181 282 A CA 1.872 53.895 52.037 -0.023 0.000 0.627 282 A CB -1.311 17.581 19.000 -0.179 0.000 0.818 282 A HN 0.317 nan 8.150 nan 0.000 0.445 283 A N -0.031 122.750 122.820 -0.066 0.000 1.902 283 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 283 A C 2.107 179.624 177.584 -0.112 0.000 1.181 283 A CA 1.505 53.477 52.037 -0.108 0.000 0.623 283 A CB -0.636 18.290 19.000 -0.125 0.000 0.818 283 A HN 0.508 nan 8.150 nan 0.000 0.443 284 I N -0.118 120.382 120.570 -0.116 0.000 2.163 284 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 284 I C 2.948 179.072 176.117 0.012 0.000 1.085 284 I CA 1.230 62.477 61.300 -0.088 0.000 1.347 284 I CB -0.345 37.574 38.000 -0.135 0.000 1.044 284 I HN 0.365 nan 8.210 nan 0.000 0.408 285 A N 0.719 123.582 122.820 0.072 0.000 1.972 285 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 285 A C 2.411 180.168 177.584 0.289 0.000 1.169 285 A CA 1.857 54.008 52.037 0.190 0.000 0.635 285 A CB -1.278 17.862 19.000 0.234 0.000 0.810 285 A HN 0.484 nan 8.150 nan 0.000 0.446 286 G N -0.447 108.465 108.800 0.188 0.000 2.394 286 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.215 286 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.215 286 G C 1.510 176.624 174.900 0.357 0.000 1.165 286 G CA 0.879 46.146 45.100 0.279 0.000 0.784 286 G HN 0.416 nan 8.290 nan 0.000 0.535 287 L N 0.895 122.199 121.223 0.135 0.000 2.156 287 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 287 L C 2.884 179.838 176.870 0.139 0.000 1.095 287 L CA 1.615 56.546 54.840 0.151 0.000 0.770 287 L CB -0.057 42.001 42.059 -0.000 0.000 0.914 287 L HN 0.423 nan 8.230 nan 0.000 0.439 288 T N -4.204 110.414 114.554 0.107 0.000 3.054 288 T HA 0.247 4.597 4.350 -0.000 0.000 0.255 288 T C 0.883 175.628 174.700 0.076 0.000 1.035 288 T CA 0.137 62.279 62.100 0.071 0.000 0.941 288 T CB 0.135 69.020 68.868 0.028 0.000 1.026 288 T HN 0.155 nan 8.240 nan 0.000 0.533 289 G N 2.468 111.341 108.800 0.122 0.000 2.543 289 G HA2 0.611 4.571 3.960 -0.000 0.000 0.290 289 G HA3 0.611 4.571 3.960 -0.000 0.000 0.290 289 G C -2.609 172.290 174.900 -0.000 0.000 1.310 289 G CA -1.604 43.497 45.100 0.001 0.000 1.025 289 G HN 0.230 nan 8.290 nan 0.000 0.502 290 P HA 0.192 nan 4.420 nan 0.000 0.275 290 P C 0.125 177.530 177.300 0.175 0.000 1.227 290 P CA -0.267 62.821 63.100 -0.020 0.000 0.781 290 P CB 1.094 32.746 31.700 -0.080 0.000 0.906 291 M N 0.903 120.589 119.600 0.144 0.000 2.453 291 M HA 0.034 4.514 4.480 -0.000 0.000 0.239 291 M C 0.896 177.170 176.300 -0.042 0.000 1.151 291 M CA 0.148 55.514 55.300 0.109 0.000 0.989 291 M CB -0.884 31.732 32.600 0.026 0.000 1.548 291 M HN 0.338 nan 8.290 nan 0.000 0.479 292 D N 0.730 121.159 120.400 0.048 0.000 2.133 292 D HA -0.231 4.409 4.640 -0.000 0.000 0.195 292 D C 1.773 178.040 176.300 -0.056 0.000 0.997 292 D CA 1.694 55.695 54.000 0.002 0.000 0.840 292 D CB -0.219 40.606 40.800 0.041 0.000 0.947 292 D HN 0.601 nan 8.370 nan 0.000 0.452 293 Y N 0.725 121.010 120.300 -0.026 0.000 2.256 293 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 293 Y C 2.127 177.892 175.900 -0.225 0.000 1.155 293 Y CA 0.645 58.638 58.100 -0.179 0.000 1.203 293 Y CB -0.726 37.689 38.460 -0.076 0.000 0.980 293 Y HN -0.056 nan 8.280 nan 0.000 0.530 294 L N 0.912 121.510 121.223 -1.041 0.000 2.131 294 L HA -0.015 4.325 4.340 -0.000 0.000 0.206 294 L C 2.593 179.339 176.870 -0.207 0.000 1.087 294 L CA 1.771 56.201 54.840 -0.684 0.000 0.767 294 L CB -0.974 40.604 42.059 -0.803 0.000 0.917 294 L HN 0.187 nan 8.230 nan 0.000 0.441 295 K N 0.080 120.364 120.400 -0.192 0.000 2.044 295 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 295 K C 2.380 178.967 176.600 -0.023 0.000 1.049 295 K CA 1.854 58.097 56.287 -0.073 0.000 0.927 295 K CB -0.794 31.666 32.500 -0.066 0.000 0.713 295 K HN 0.727 nan 8.250 nan 0.000 0.443 296 E N -1.160 118.994 120.200 -0.077 0.000 2.106 296 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 296 E C 1.920 178.569 176.600 0.081 0.000 0.984 296 E CA 1.658 58.029 56.400 -0.048 0.000 0.806 296 E CB -0.776 28.837 29.700 -0.146 0.000 0.750 296 E HN 0.851 nan 8.360 nan 0.000 0.458 297 Y N -0.810 119.524 120.300 0.056 0.000 2.220 297 Y HA -0.133 4.417 4.550 -0.000 0.000 0.291 297 Y C 2.757 178.814 175.900 0.261 0.000 1.129 297 Y CA 0.893 59.095 58.100 0.170 0.000 1.161 297 Y CB 0.048 38.599 38.460 0.151 0.000 0.997 297 Y HN 0.159 nan 8.280 nan 0.000 0.522 298 M N 0.035 119.847 119.600 0.352 0.000 2.117 298 M HA -0.234 4.246 4.480 -0.000 0.000 0.262 298 M C 2.315 178.794 176.300 0.298 0.000 1.065 298 M CA 1.284 56.769 55.300 0.309 0.000 1.114 298 M CB -1.068 31.635 32.600 0.172 0.000 1.361 298 M HN -0.014 nan 8.290 nan 0.000 0.408 299 K N 0.761 121.284 120.400 0.205 0.000 2.001 299 K HA -0.204 4.116 4.320 -0.000 0.000 0.214 299 K C 2.533 179.227 176.600 0.158 0.000 1.050 299 K CA 2.381 58.758 56.287 0.150 0.000 0.934 299 K CB -0.912 31.645 32.500 0.096 0.000 0.718 299 K HN 0.583 nan 8.250 nan 0.000 0.443 300 K N 0.632 121.141 120.400 0.182 0.000 2.057 300 K HA 0.027 4.347 4.320 -0.000 0.000 0.207 300 K C 2.428 179.162 176.600 0.222 0.000 1.049 300 K CA 1.935 58.322 56.287 0.167 0.000 0.931 300 K CB -0.938 31.652 32.500 0.150 0.000 0.714 300 K HN 0.437 nan 8.250 nan 0.000 0.440 301 L N -0.021 121.407 121.223 0.341 0.000 2.046 301 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 301 L C 2.948 179.939 176.870 0.200 0.000 1.077 301 L CA 1.803 56.887 54.840 0.406 0.000 0.747 301 L CB -0.195 42.196 42.059 0.555 0.000 0.896 301 L HN 0.449 nan 8.230 nan 0.000 0.432 302 K N 0.424 120.910 120.400 0.143 0.000 2.032 302 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 302 K C 1.920 178.429 176.600 -0.152 0.000 1.048 302 K CA 1.652 57.854 56.287 -0.142 0.000 0.927 302 K CB 0.024 32.584 32.500 0.100 0.000 0.712 302 K HN 0.323 nan 8.250 nan 0.000 0.441 303 E N -0.110 120.080 120.200 -0.017 0.000 2.118 303 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 303 E C 2.143 178.737 176.600 -0.011 0.000 0.992 303 E CA 1.325 57.723 56.400 -0.004 0.000 0.804 303 E CB 0.010 29.726 29.700 0.025 0.000 0.741 303 E HN 0.276 nan 8.360 nan 0.000 0.458 304 R N 0.322 120.816 120.500 -0.010 0.000 2.090 304 R HA 0.010 4.350 4.340 -0.000 0.000 0.228 304 R C 2.466 178.599 176.300 -0.280 0.000 1.110 304 R CA 0.524 56.636 56.100 0.019 0.000 0.973 304 R CB -0.126 30.289 30.300 0.192 0.000 0.869 304 R HN -0.015 nan 8.270 nan 0.000 0.440 305 R N 1.518 121.561 120.500 -0.762 0.000 2.082 305 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 305 R C 1.178 177.138 176.300 -0.568 0.000 1.136 305 R CA 2.079 57.371 56.100 -1.347 0.000 0.935 305 R CB -0.547 28.919 30.300 -1.390 0.000 0.842 305 R HN 0.183 nan 8.270 nan 0.000 0.430 306 D N -0.534 119.670 120.400 -0.327 0.000 2.123 306 D HA -0.207 4.433 4.640 -0.000 0.000 0.196 306 D C 1.772 178.080 176.300 0.013 0.000 0.992 306 D CA 1.280 55.218 54.000 -0.103 0.000 0.833 306 D CB -0.548 40.221 40.800 -0.052 0.000 0.954 306 D HN 0.322 nan 8.370 nan 0.000 0.455 307 Y N 1.072 121.319 120.300 -0.089 0.000 2.089 307 Y HA -0.152 4.398 4.550 -0.000 0.000 0.282 307 Y C 2.414 178.312 175.900 -0.003 0.000 1.139 307 Y CA 1.293 59.376 58.100 -0.027 0.000 1.123 307 Y CB -0.322 38.129 38.460 -0.015 0.000 0.980 307 Y HN -0.111 nan 8.280 nan 0.000 0.493 308 I N -0.672 119.915 120.570 0.029 0.000 2.286 308 I HA -0.328 3.842 4.170 -0.000 0.000 0.248 308 I C 2.217 178.319 176.117 -0.026 0.000 1.115 308 I CA 1.451 62.760 61.300 0.015 0.000 1.392 308 I CB -0.297 37.787 38.000 0.139 0.000 1.065 308 I HN 0.445 nan 8.210 nan 0.000 0.418 309 Y N 1.635 121.840 120.300 -0.157 0.000 2.145 309 Y HA -0.350 4.200 4.550 -0.000 0.000 0.286 309 Y C 2.587 178.422 175.900 -0.107 0.000 1.145 309 Y CA 2.220 60.248 58.100 -0.121 0.000 1.148 309 Y CB -0.196 38.174 38.460 -0.149 0.000 0.981 309 Y HN 0.013 nan 8.280 nan 0.000 0.507 310 K N -0.084 120.210 120.400 -0.177 0.000 2.002 310 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 310 K C 2.255 178.688 176.600 -0.279 0.000 1.048 310 K CA 1.459 57.596 56.287 -0.250 0.000 0.930 310 K CB -0.084 32.322 32.500 -0.157 0.000 0.714 310 K HN 0.163 nan 8.250 nan 0.000 0.438 311 R N 0.783 121.091 120.500 -0.320 0.000 2.080 311 R HA -0.119 4.221 4.340 -0.000 0.000 0.236 311 R C 2.448 178.703 176.300 -0.074 0.000 1.137 311 R CA 1.309 57.273 56.100 -0.226 0.000 0.943 311 R CB -1.056 29.076 30.300 -0.280 0.000 0.846 311 R HN 0.303 nan 8.270 nan 0.000 0.431 312 L N 1.149 122.349 121.223 -0.039 0.000 2.042 312 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 312 L C 1.943 178.789 176.870 -0.039 0.000 1.076 312 L CA 1.225 56.096 54.840 0.051 0.000 0.749 312 L CB -0.472 41.623 42.059 0.061 0.000 0.893 312 L HN 0.178 nan 8.230 nan 0.000 0.432 313 N N 0.229 118.808 118.700 -0.201 0.000 2.459 313 N HA -0.142 4.598 4.740 -0.000 0.000 0.181 313 N C 1.332 176.762 175.510 -0.134 0.000 1.046 313 N CA 0.964 53.883 53.050 -0.218 0.000 0.904 313 N CB 0.020 38.256 38.487 -0.419 0.000 0.964 313 N HN 0.604 nan 8.380 nan 0.000 0.444 314 E N 0.051 120.184 120.200 -0.111 0.000 2.465 314 E HA 0.090 4.440 4.350 -0.000 0.000 0.191 314 E C 0.002 176.583 176.600 -0.033 0.000 1.053 314 E CA -0.051 56.308 56.400 -0.069 0.000 0.869 314 E CB 0.122 29.779 29.700 -0.072 0.000 0.977 314 E HN 0.219 nan 8.360 nan 0.000 0.483 315 I N 3.108 123.671 120.570 -0.011 0.000 2.297 315 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 315 I C -2.255 173.862 176.117 0.000 0.000 1.033 315 I CA -2.654 58.645 61.300 -0.000 0.000 1.253 315 I CB 1.007 39.023 38.000 0.027 0.000 1.396 315 I HN -0.176 nan 8.210 nan 0.000 0.476 316 P HA 0.068 nan 4.420 nan 0.000 0.266 316 P C 0.877 178.187 177.300 0.016 0.000 1.195 316 P CA 0.563 63.660 63.100 -0.004 0.000 0.768 316 P CB 0.671 32.363 31.700 -0.013 0.000 0.838 317 G N 1.726 110.543 108.800 0.028 0.000 2.199 317 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.254 317 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.254 317 G C -0.033 174.915 174.900 0.079 0.000 0.982 317 G CA -0.368 44.770 45.100 0.063 0.000 0.632 317 G HN 0.473 nan 8.290 nan 0.000 0.529 318 I N 1.437 122.049 120.570 0.070 0.000 2.545 318 I HA 0.664 4.834 4.170 -0.000 0.000 0.292 318 I C 0.223 176.352 176.117 0.021 0.000 1.040 318 I CA -0.665 60.686 61.300 0.086 0.000 1.068 318 I CB 1.727 39.865 38.000 0.230 0.000 1.251 318 I HN 0.458 nan 8.210 nan 0.000 0.424 319 S N 3.142 118.834 115.700 -0.013 0.000 2.569 319 S HA 0.877 5.347 4.470 -0.000 0.000 0.280 319 S C -0.599 173.996 174.600 -0.008 0.000 1.111 319 S CA -0.712 57.476 58.200 -0.021 0.000 0.887 319 S CB 2.935 66.126 63.200 -0.015 0.000 1.095 319 S HN 0.716 nan 8.310 nan 0.000 0.476 320 T N 0.822 115.395 114.554 0.032 0.000 2.885 320 T HA 0.628 4.978 4.350 -0.000 0.000 0.322 320 T C -0.394 174.456 174.700 0.250 0.000 1.387 320 T CA -0.182 61.995 62.100 0.130 0.000 1.041 320 T CB 1.329 70.241 68.868 0.074 0.000 1.287 320 T HN 1.202 nan 8.240 nan 0.000 0.491 321 T N 1.113 115.860 114.554 0.321 0.000 2.788 321 T HA 0.449 4.799 4.350 -0.000 0.000 0.287 321 T C 0.103 174.985 174.700 0.303 0.000 1.007 321 T CA -0.741 61.542 62.100 0.306 0.000 1.005 321 T CB 0.575 69.627 68.868 0.306 0.000 1.012 321 T HN 0.667 nan 8.240 nan 0.000 0.530 322 K N 2.100 122.519 120.400 0.032 0.000 2.267 322 K HA 0.303 4.623 4.320 -0.000 0.000 0.282 322 K C -2.576 173.966 176.600 -0.098 0.000 1.078 322 K CA -2.153 53.910 56.287 -0.372 0.000 0.903 322 K CB 0.192 32.227 32.500 -0.774 0.000 1.111 322 K HN 0.367 nan 8.250 nan 0.000 0.475 323 P HA 0.040 nan 4.420 nan 0.000 0.267 323 P C -0.437 176.939 177.300 0.127 0.000 1.205 323 P CA 0.057 63.215 63.100 0.096 0.000 0.765 323 P CB 0.855 32.681 31.700 0.210 0.000 0.828 324 Q N 0.986 120.867 119.800 0.135 0.000 2.384 324 Q HA 0.256 4.596 4.340 -0.000 0.000 0.207 324 Q C 0.876 176.962 176.000 0.142 0.000 0.904 324 Q CA 0.153 56.050 55.803 0.157 0.000 0.933 324 Q CB 0.483 29.265 28.738 0.074 0.000 1.077 324 Q HN 0.639 nan 8.270 nan 0.000 0.522 325 G N -1.126 107.732 108.800 0.097 0.000 2.682 325 G HA2 0.604 4.564 3.960 -0.000 0.000 0.290 325 G HA3 0.604 4.564 3.960 -0.000 0.000 0.290 325 G C -1.051 173.759 174.900 -0.149 0.000 1.425 325 G CA -0.260 44.777 45.100 -0.106 0.000 0.807 325 G HN 0.190 nan 8.290 nan 0.000 0.482 326 A N -1.104 121.476 122.820 -0.399 0.000 6.088 326 A HA 0.171 4.491 4.320 -0.000 0.000 0.261 326 A C 0.296 177.518 177.584 -0.604 0.000 2.138 326 A CA 1.764 53.260 52.037 -0.902 0.000 0.708 326 A CB -1.490 16.626 19.000 -1.473 0.000 1.068 326 A HN 2.316 nan 8.150 nan 0.000 0.364 327 F N -3.305 116.096 119.950 -0.915 0.000 2.790 327 F HA 0.689 5.216 4.527 -0.000 0.000 0.371 327 F C -0.369 174.447 175.800 -1.640 0.000 1.293 327 F CA -0.856 56.308 58.000 -1.394 0.000 1.205 327 F CB -0.530 37.764 39.000 -1.177 0.000 1.047 327 F HN 0.458 nan 8.300 nan 0.000 0.510 328 Y N 1.128 121.131 120.300 -0.496 0.000 2.509 328 Y HA 0.711 5.261 4.550 -0.000 0.000 0.341 328 Y C -0.423 175.524 175.900 0.079 0.000 1.038 328 Y CA -1.839 56.135 58.100 -0.211 0.000 1.089 328 Y CB 2.144 40.422 38.460 -0.304 0.000 1.241 328 Y HN 0.157 nan 8.280 nan 0.000 0.468 329 I N 1.709 122.459 120.570 0.300 0.000 2.608 329 I HA 0.410 4.580 4.170 -0.000 0.000 0.295 329 I C -1.624 174.560 176.117 0.112 0.000 1.049 329 I CA -0.798 60.643 61.300 0.235 0.000 1.063 329 I CB 1.471 39.627 38.000 0.259 0.000 1.248 329 I HN 0.619 nan 8.210 nan 0.000 0.424 330 F N 8.786 128.639 119.950 -0.163 0.000 2.530 330 F HA 0.559 5.086 4.527 -0.000 0.000 0.318 330 F C -2.404 173.277 175.800 -0.199 0.000 1.356 330 F CA -2.746 55.069 58.000 -0.307 0.000 1.135 330 F CB 0.214 38.888 39.000 -0.543 0.000 1.315 330 F HN 0.196 nan 8.300 nan 0.000 0.549 331 P HA 0.025 nan 4.420 nan 0.000 0.268 331 P C -0.779 176.206 177.300 -0.524 0.000 1.205 331 P CA -0.146 62.619 63.100 -0.557 0.000 0.771 331 P CB 0.663 31.799 31.700 -0.941 0.000 0.858 332 K N 2.423 122.671 120.400 -0.254 0.000 2.276 332 K HA 0.289 4.609 4.320 -0.000 0.000 0.283 332 K C -0.637 175.772 176.600 -0.318 0.000 1.044 332 K CA -0.487 55.509 56.287 -0.485 0.000 0.944 332 K CB 0.301 32.615 32.500 -0.310 0.000 1.012 332 K HN 0.168 nan 8.250 nan 0.000 0.472 333 I N 4.726 125.084 120.570 -0.353 0.000 2.260 333 I HA 0.038 4.208 4.170 -0.000 0.000 0.297 333 I C 1.097 177.147 176.117 -0.110 0.000 1.143 333 I CA -0.239 60.934 61.300 -0.211 0.000 1.271 333 I CB -0.322 37.430 38.000 -0.414 0.000 1.461 333 I HN 0.895 nan 8.210 nan 0.000 0.530 334 E N 2.718 122.889 120.200 -0.047 0.000 2.051 334 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 334 E C 0.814 177.430 176.600 0.026 0.000 0.991 334 E CA 1.404 57.792 56.400 -0.020 0.000 0.799 334 E CB 0.227 29.922 29.700 -0.008 0.000 0.748 334 E HN 0.740 nan 8.360 nan 0.000 0.449 335 V N -3.789 116.172 119.914 0.078 0.000 3.078 335 V HA 0.899 5.019 4.120 -0.000 0.000 0.311 335 V C -0.170 176.036 176.094 0.186 0.000 1.138 335 V CA -0.296 62.058 62.300 0.090 0.000 1.007 335 V CB 1.827 33.673 31.823 0.039 0.000 1.045 335 V HN 0.261 nan 8.190 nan 0.000 0.432 336 G N 1.970 110.819 108.800 0.081 0.000 2.353 336 G HA2 0.391 4.351 3.960 -0.000 0.000 0.308 336 G HA3 0.391 4.351 3.960 -0.000 0.000 0.308 336 G C -2.486 172.236 174.900 -0.298 0.000 1.418 336 G CA 0.121 45.144 45.100 -0.129 0.000 0.966 336 G HN 0.758 nan 8.290 nan 0.000 0.638 337 P HA 0.088 nan 4.420 nan 0.000 0.229 337 P C 0.319 177.415 177.300 -0.341 0.000 1.160 337 P CA 0.458 63.231 63.100 -0.544 0.000 0.777 337 P CB 0.114 31.413 31.700 -0.668 0.000 0.814 338 W N 1.551 122.921 121.300 0.117 0.000 2.193 338 W HA 0.106 4.766 4.660 -0.000 0.000 0.338 338 W C 1.348 177.925 176.519 0.096 0.000 1.310 338 W CA -0.284 57.145 57.345 0.140 0.000 1.243 338 W CB 0.380 29.986 29.460 0.244 0.000 1.165 338 W HN 0.028 nan 8.180 nan 0.000 0.566 339 K N 1.172 121.739 120.400 0.280 0.000 2.155 339 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 339 K C 0.314 177.024 176.600 0.182 0.000 1.052 339 K CA 1.163 57.556 56.287 0.176 0.000 0.948 339 K CB 0.114 32.690 32.500 0.127 0.000 0.728 339 K HN 0.523 nan 8.250 nan 0.000 0.448 340 N N -1.379 117.458 118.700 0.228 0.000 2.934 340 N HA 0.002 4.742 4.740 -0.000 0.000 0.253 340 N C -0.530 175.110 175.510 0.217 0.000 1.466 340 N CA -0.644 52.520 53.050 0.190 0.000 0.858 340 N CB 0.570 39.144 38.487 0.144 0.000 1.459 340 N HN -0.179 nan 8.380 nan 0.000 0.532 341 D N -1.537 118.975 120.400 0.186 0.000 2.269 341 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 341 D C 1.393 177.843 176.300 0.251 0.000 0.963 341 D CA 0.813 54.934 54.000 0.202 0.000 0.864 341 D CB 0.136 41.056 40.800 0.199 0.000 0.936 341 D HN 0.304 nan 8.370 nan 0.000 0.505 342 K N 0.376 120.864 120.400 0.146 0.000 1.985 342 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 342 K C 2.160 178.769 176.600 0.015 0.000 1.047 342 K CA 1.651 57.900 56.287 -0.063 0.000 0.932 342 K CB -0.718 31.659 32.500 -0.204 0.000 0.716 342 K HN 0.460 nan 8.250 nan 0.000 0.439 343 E N -1.121 119.135 120.200 0.095 0.000 2.086 343 E HA -0.233 4.117 4.350 -0.000 0.000 0.200 343 E C 1.936 178.611 176.600 0.126 0.000 1.012 343 E CA 2.080 58.574 56.400 0.157 0.000 0.812 343 E CB -0.381 29.487 29.700 0.280 0.000 0.743 343 E HN 0.538 nan 8.360 nan 0.000 0.453 344 F N 0.558 120.409 119.950 -0.165 0.000 2.091 344 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 344 F C 2.066 177.647 175.800 -0.365 0.000 1.103 344 F CA 1.457 59.048 58.000 -0.681 0.000 1.228 344 F CB -0.406 38.107 39.000 -0.811 0.000 0.984 344 F HN -0.124 nan 8.300 nan 0.000 0.477 345 V N 0.917 120.743 119.914 -0.145 0.000 2.343 345 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 345 V C 2.452 178.401 176.094 -0.241 0.000 1.051 345 V CA 2.026 64.221 62.300 -0.176 0.000 1.036 345 V CB -0.614 31.292 31.823 0.139 0.000 0.654 345 V HN 0.419 nan 8.190 nan 0.000 0.451 346 L N -0.209 120.930 121.223 -0.140 0.000 2.093 346 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 346 L C 2.377 179.193 176.870 -0.090 0.000 1.085 346 L CA 1.689 56.474 54.840 -0.092 0.000 0.755 346 L CB -0.599 41.434 42.059 -0.042 0.000 0.904 346 L HN 0.370 nan 8.230 nan 0.000 0.435 347 D N -0.082 120.256 120.400 -0.103 0.000 2.117 347 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 347 D C 2.152 178.285 176.300 -0.278 0.000 0.982 347 D CA 1.044 55.056 54.000 0.021 0.000 0.828 347 D CB 0.157 41.160 40.800 0.338 0.000 0.967 347 D HN 0.032 nan 8.370 nan 0.000 0.464 348 V N 0.784 120.249 119.914 -0.747 0.000 2.427 348 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 348 V C 2.520 178.270 176.094 -0.574 0.000 1.051 348 V CA 1.210 62.869 62.300 -1.068 0.000 1.048 348 V CB -0.495 30.654 31.823 -1.123 0.000 0.666 348 V HN 0.227 nan 8.190 nan 0.000 0.456 349 L N -0.107 120.903 121.223 -0.356 0.000 1.976 349 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 349 L C 2.491 179.358 176.870 -0.004 0.000 1.071 349 L CA 2.247 56.988 54.840 -0.166 0.000 0.746 349 L CB -1.157 40.846 42.059 -0.094 0.000 0.890 349 L HN 0.402 nan 8.230 nan 0.000 0.432 350 H N -0.974 118.056 119.070 -0.066 0.000 2.421 350 H HA -0.086 4.470 4.556 -0.000 0.000 0.298 350 H C 1.224 176.516 175.328 -0.059 0.000 1.087 350 H CA 1.640 57.697 56.048 0.016 0.000 1.330 350 H CB 0.468 30.242 29.762 0.021 0.000 1.388 350 H HN 0.489 nan 8.280 nan 0.000 0.526 351 N N -0.690 117.948 118.700 -0.104 0.000 2.407 351 N HA 0.056 4.796 4.740 -0.000 0.000 0.182 351 N C 1.325 176.682 175.510 -0.253 0.000 1.079 351 N CA 0.678 53.646 53.050 -0.137 0.000 0.882 351 N CB 0.603 39.196 38.487 0.176 0.000 1.106 351 N HN 0.237 nan 8.380 nan 0.000 0.461 352 A N -0.132 122.499 122.820 -0.315 0.000 2.343 352 A HA 0.150 4.470 4.320 -0.000 0.000 0.223 352 A C -0.251 177.203 177.584 -0.216 0.000 1.214 352 A CA -0.032 51.856 52.037 -0.249 0.000 0.900 352 A CB -0.526 18.334 19.000 -0.233 0.000 0.942 352 A HN 0.435 nan 8.150 nan 0.000 0.507 353 H N -1.295 117.674 119.070 -0.168 0.000 2.692 353 H HA -0.129 4.427 4.556 -0.000 0.000 0.316 353 H C -0.861 174.352 175.328 -0.191 0.000 1.176 353 H CA 0.177 56.132 56.048 -0.155 0.000 1.142 353 H CB -1.669 28.032 29.762 -0.102 0.000 1.475 353 H HN 0.217 nan 8.280 nan 0.000 0.423 354 V N 1.515 121.299 119.914 -0.216 0.000 2.638 354 V HA 0.305 4.425 4.120 -0.000 0.000 0.306 354 V C -0.385 175.360 176.094 -0.581 0.000 1.052 354 V CA -0.836 61.224 62.300 -0.399 0.000 0.885 354 V CB 2.143 33.652 31.823 -0.524 0.000 0.999 354 V HN 0.127 nan 8.190 nan 0.000 0.424 355 L N 5.839 126.779 121.223 -0.472 0.000 2.298 355 L HA 0.678 5.018 4.340 -0.000 0.000 0.284 355 L C -0.800 175.886 176.870 -0.305 0.000 1.013 355 L CA 0.279 54.912 54.840 -0.346 0.000 0.824 355 L CB 0.584 42.569 42.059 -0.122 0.000 1.221 355 L HN 0.473 nan 8.230 nan 0.000 0.418 356 F N 3.422 123.348 119.950 -0.040 0.000 2.452 356 F HA 0.680 5.207 4.527 -0.000 0.000 0.353 356 F C 0.105 176.006 175.800 0.169 0.000 1.089 356 F CA -1.145 56.901 58.000 0.077 0.000 1.080 356 F CB 1.396 40.416 39.000 0.033 0.000 1.399 356 F HN 0.011 nan 8.300 nan 0.000 0.492 357 V N -0.375 119.849 119.914 0.516 0.000 2.459 357 V HA 0.198 4.318 4.120 -0.000 0.000 0.295 357 V C -0.668 175.715 176.094 0.482 0.000 1.029 357 V CA -1.015 61.549 62.300 0.440 0.000 0.874 357 V CB 1.140 33.220 31.823 0.429 0.000 0.985 357 V HN 0.724 nan 8.190 nan 0.000 0.438 358 H N 1.734 120.985 119.070 0.303 0.000 2.886 358 H HA 0.355 4.911 4.556 -0.000 0.000 0.329 358 H C 1.287 176.822 175.328 0.345 0.000 1.044 358 H CA 0.181 56.399 56.048 0.283 0.000 1.456 358 H CB 0.884 30.758 29.762 0.187 0.000 1.464 358 H HN 0.680 nan 8.280 nan 0.000 0.573 359 G N 2.058 111.032 108.800 0.290 0.000 2.462 359 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.220 359 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.220 359 G C 1.565 176.687 174.900 0.370 0.000 1.121 359 G CA 0.700 46.024 45.100 0.373 0.000 0.758 359 G HN 0.755 nan 8.290 nan 0.000 0.559 360 S N 0.235 116.057 115.700 0.202 0.000 2.561 360 S HA 0.159 4.629 4.470 -0.000 0.000 0.225 360 S C 2.250 176.823 174.600 -0.044 0.000 0.977 360 S CA 0.916 59.207 58.200 0.151 0.000 0.926 360 S CB -0.058 63.271 63.200 0.214 0.000 0.769 360 S HN 0.360 nan 8.310 nan 0.000 0.533 361 G N 0.535 109.070 108.800 -0.443 0.000 2.509 361 G HA2 0.040 4.000 3.960 -0.000 0.000 0.218 361 G HA3 0.040 4.000 3.960 -0.000 0.000 0.218 361 G C 0.431 174.964 174.900 -0.612 0.000 1.124 361 G CA 0.103 44.803 45.100 -0.668 0.000 0.776 361 G HN 0.617 nan 8.290 nan 0.000 0.547 362 F N 1.331 121.229 119.950 -0.087 0.000 2.925 362 F HA 0.482 5.009 4.527 -0.000 0.000 0.302 362 F C 1.397 177.172 175.800 -0.042 0.000 1.189 362 F CA -0.082 57.867 58.000 -0.085 0.000 1.346 362 F CB 0.215 39.134 39.000 -0.135 0.000 0.954 362 F HN 0.298 nan 8.300 nan 0.000 0.506 363 G N 0.623 109.467 108.800 0.073 0.000 2.782 363 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.228 363 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.228 363 G C 0.711 175.672 174.900 0.101 0.000 1.372 363 G CA -0.077 45.068 45.100 0.076 0.000 0.862 363 G HN 0.399 nan 8.290 nan 0.000 0.547 364 E N -1.467 118.752 120.200 0.032 0.000 2.118 364 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 364 E C 2.199 178.764 176.600 -0.059 0.000 0.992 364 E CA 2.357 58.718 56.400 -0.066 0.000 0.804 364 E CB -0.553 29.011 29.700 -0.227 0.000 0.741 364 E HN 0.854 nan 8.360 nan 0.000 0.458 365 Y N -0.035 120.333 120.300 0.114 0.000 2.616 365 Y HA 0.222 4.772 4.550 -0.000 0.000 0.296 365 Y C 2.693 178.715 175.900 0.203 0.000 1.154 365 Y CA 0.577 58.771 58.100 0.157 0.000 1.325 365 Y CB 0.145 38.682 38.460 0.128 0.000 1.007 365 Y HN 0.338 nan 8.280 nan 0.000 0.542 366 G N -0.266 108.725 108.800 0.319 0.000 2.838 366 G HA2 0.220 4.180 3.960 -0.000 0.000 0.210 366 G HA3 0.220 4.180 3.960 -0.000 0.000 0.210 366 G C 0.727 175.858 174.900 0.386 0.000 1.153 366 G CA 0.218 45.562 45.100 0.407 0.000 0.778 366 G HN 0.339 nan 8.290 nan 0.000 0.539 367 A N -0.027 122.972 122.820 0.298 0.000 2.587 367 A HA 0.438 4.758 4.320 -0.000 0.000 0.233 367 A C 1.786 179.546 177.584 0.295 0.000 1.049 367 A CA 1.056 53.241 52.037 0.247 0.000 0.754 367 A CB -0.397 18.699 19.000 0.159 0.000 0.977 367 A HN 1.722 nan 8.150 nan 0.000 0.509 368 G N 1.224 110.118 108.800 0.156 0.000 2.168 368 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 368 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 368 G C 0.017 174.770 174.900 -0.246 0.000 0.997 368 G CA 1.180 46.275 45.100 -0.009 0.000 0.708 368 G HN 1.321 nan 8.290 nan 0.000 0.520 369 H N -1.223 117.765 119.070 -0.138 0.000 2.864 369 H HA 0.785 5.341 4.556 -0.000 0.000 0.354 369 H C -0.013 175.093 175.328 -0.369 0.000 1.208 369 H CA -0.420 55.372 56.048 -0.427 0.000 1.191 369 H CB 1.376 30.632 29.762 -0.842 0.000 1.889 369 H HN 0.479 nan 8.280 nan 0.000 0.574 370 F N -1.891 117.756 119.950 -0.506 0.000 2.613 370 F HA 0.646 5.173 4.527 -0.000 0.000 0.314 370 F C -0.890 174.665 175.800 -0.409 0.000 1.075 370 F CA -1.236 56.566 58.000 -0.330 0.000 0.945 370 F CB 1.618 40.506 39.000 -0.187 0.000 1.310 370 F HN 0.257 nan 8.300 nan 0.000 0.467 371 R N 1.968 122.554 120.500 0.144 0.000 2.387 371 R HA 0.832 5.172 4.340 -0.000 0.000 0.314 371 R C -1.482 175.027 176.300 0.348 0.000 0.958 371 R CA -0.702 55.518 56.100 0.199 0.000 0.846 371 R CB 1.425 31.875 30.300 0.249 0.000 1.147 371 R HN 1.080 nan 8.270 nan 0.000 0.447 372 A N 3.802 126.786 122.820 0.272 0.000 2.374 372 A HA 0.553 4.873 4.320 -0.000 0.000 0.317 372 A C -0.996 176.775 177.584 0.312 0.000 1.094 372 A CA -0.631 51.646 52.037 0.399 0.000 0.765 372 A CB 1.918 21.163 19.000 0.408 0.000 1.268 372 A HN 0.491 nan 8.150 nan 0.000 0.438 373 V N 1.641 121.706 119.914 0.252 0.000 2.617 373 V HA 0.404 4.524 4.120 -0.000 0.000 0.298 373 V C -0.127 175.972 176.094 0.008 0.000 1.048 373 V CA -0.002 62.312 62.300 0.023 0.000 0.964 373 V CB 1.154 32.982 31.823 0.009 0.000 1.004 373 V HN 0.877 nan 8.190 nan 0.000 0.466 374 F N 3.017 122.938 119.950 -0.049 0.000 2.772 374 F HA 0.466 4.993 4.527 -0.000 0.000 0.302 374 F C 0.852 176.545 175.800 -0.177 0.000 1.136 374 F CA -0.239 57.721 58.000 -0.068 0.000 1.322 374 F CB -0.763 38.239 39.000 0.004 0.000 0.967 374 F HN 0.244 nan 8.300 nan 0.000 0.513 375 L N 0.409 121.362 121.223 -0.451 0.000 2.093 375 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 375 L C -1.354 175.245 176.870 -0.451 0.000 1.085 375 L CA 0.082 54.575 54.840 -0.577 0.000 0.755 375 L CB -1.499 39.972 42.059 -0.979 0.000 0.904 375 L HN 0.120 nan 8.230 nan 0.000 0.435 376 P HA 0.116 nan 4.420 nan 0.000 0.272 376 P C -2.413 174.866 177.300 -0.035 0.000 1.230 376 P CA -1.230 61.713 63.100 -0.261 0.000 0.788 376 P CB -0.265 31.359 31.700 -0.126 0.000 0.949 377 P HA 0.120 nan 4.420 nan 0.000 0.269 377 P C 1.231 178.507 177.300 -0.039 0.000 1.215 377 P CA 0.126 63.218 63.100 -0.013 0.000 0.780 377 P CB 0.191 31.879 31.700 -0.019 0.000 0.898 378 I N 0.724 121.231 120.570 -0.105 0.000 2.236 378 I HA -0.321 3.849 4.170 -0.000 0.000 0.249 378 I C 2.043 178.021 176.117 -0.231 0.000 1.102 378 I CA 1.764 62.904 61.300 -0.267 0.000 1.365 378 I CB -0.479 37.267 38.000 -0.423 0.000 1.051 378 I HN 0.531 nan 8.210 nan 0.000 0.420 379 E N 0.746 120.871 120.200 -0.124 0.000 2.085 379 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 379 E C 2.283 178.878 176.600 -0.008 0.000 0.994 379 E CA 1.433 57.795 56.400 -0.062 0.000 0.801 379 E CB -0.093 29.587 29.700 -0.033 0.000 0.743 379 E HN 0.543 nan 8.360 nan 0.000 0.453 380 I N 0.811 121.389 120.570 0.013 0.000 2.286 380 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 380 I C 2.336 178.504 176.117 0.085 0.000 1.104 380 I CA 0.775 62.109 61.300 0.057 0.000 1.397 380 I CB -0.160 37.890 38.000 0.083 0.000 1.072 380 I HN 0.089 nan 8.210 nan 0.000 0.417 381 L N 0.470 121.746 121.223 0.088 0.000 2.042 381 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 381 L C 2.623 179.669 176.870 0.295 0.000 1.076 381 L CA 1.620 56.577 54.840 0.194 0.000 0.749 381 L CB -0.703 41.502 42.059 0.243 0.000 0.893 381 L HN 0.339 nan 8.230 nan 0.000 0.432 382 E N 0.623 120.951 120.200 0.213 0.000 2.058 382 E HA -0.318 4.032 4.350 -0.000 0.000 0.194 382 E C 2.095 178.816 176.600 0.201 0.000 0.997 382 E CA 1.843 58.405 56.400 0.270 0.000 0.801 382 E CB -0.019 29.738 29.700 0.095 0.000 0.746 382 E HN 0.484 nan 8.360 nan 0.000 0.450 383 E N -0.350 119.930 120.200 0.133 0.000 2.072 383 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 383 E C 1.946 178.622 176.600 0.126 0.000 0.985 383 E CA 0.997 57.463 56.400 0.110 0.000 0.801 383 E CB -0.169 29.577 29.700 0.077 0.000 0.750 383 E HN 0.378 nan 8.360 nan 0.000 0.452 384 A N 0.775 123.676 122.820 0.136 0.000 1.902 384 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 384 A C 2.143 179.858 177.584 0.219 0.000 1.181 384 A CA 1.464 53.579 52.037 0.131 0.000 0.623 384 A CB -0.352 18.713 19.000 0.108 0.000 0.818 384 A HN 0.261 nan 8.150 nan 0.000 0.443 385 M N -0.172 119.588 119.600 0.267 0.000 2.132 385 M HA -0.095 4.385 4.480 -0.000 0.000 0.263 385 M C 1.446 177.911 176.300 0.275 0.000 1.065 385 M CA 1.325 56.821 55.300 0.327 0.000 1.122 385 M CB -1.529 31.237 32.600 0.276 0.000 1.365 385 M HN 0.320 nan 8.290 nan 0.000 0.411 386 D N 0.195 120.717 120.400 0.204 0.000 2.104 386 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 386 D C 2.218 178.606 176.300 0.147 0.000 0.994 386 D CA 1.152 55.242 54.000 0.150 0.000 0.830 386 D CB -0.207 40.666 40.800 0.122 0.000 0.959 386 D HN 0.333 nan 8.370 nan 0.000 0.452 387 R N -0.617 119.978 120.500 0.159 0.000 2.092 387 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 387 R C 2.248 178.687 176.300 0.232 0.000 1.119 387 R CA 0.626 56.814 56.100 0.148 0.000 0.970 387 R CB -0.431 29.928 30.300 0.099 0.000 0.864 387 R HN 0.220 nan 8.270 nan 0.000 0.440 388 F N 2.076 122.102 119.950 0.127 0.000 2.206 388 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 388 F C 2.293 178.251 175.800 0.263 0.000 1.090 388 F CA 1.258 59.376 58.000 0.197 0.000 1.323 388 F CB -0.210 38.929 39.000 0.231 0.000 1.028 388 F HN -0.044 nan 8.300 nan 0.000 0.492 389 E N 0.342 120.590 120.200 0.080 0.000 2.058 389 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 389 E C 2.184 178.774 176.600 -0.017 0.000 0.997 389 E CA 1.692 58.076 56.400 -0.027 0.000 0.801 389 E CB -0.084 29.644 29.700 0.047 0.000 0.746 389 E HN 0.392 nan 8.360 nan 0.000 0.450 390 K N -0.342 120.090 120.400 0.053 0.000 2.057 390 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 390 K C 1.990 178.625 176.600 0.059 0.000 1.049 390 K CA 1.341 57.657 56.287 0.049 0.000 0.931 390 K CB -0.311 32.229 32.500 0.067 0.000 0.714 390 K HN 0.163 nan 8.250 nan 0.000 0.440 391 F N 1.350 121.282 119.950 -0.031 0.000 2.126 391 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 391 F C 2.007 177.804 175.800 -0.005 0.000 1.096 391 F CA 1.433 59.429 58.000 -0.007 0.000 1.255 391 F CB -0.005 39.015 39.000 0.032 0.000 0.997 391 F HN -0.061 nan 8.300 nan 0.000 0.479 392 M N 0.404 119.929 119.600 -0.124 0.000 2.156 392 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 392 M C 2.283 178.499 176.300 -0.140 0.000 1.067 392 M CA 1.544 56.749 55.300 -0.159 0.000 1.131 392 M CB -1.252 31.225 32.600 -0.205 0.000 1.368 392 M HN 0.187 nan 8.290 nan 0.000 0.416 393 K N 0.402 120.736 120.400 -0.111 0.000 2.074 393 K HA -0.249 4.071 4.320 -0.000 0.000 0.209 393 K C 1.908 178.445 176.600 -0.106 0.000 1.048 393 K CA 1.883 58.120 56.287 -0.084 0.000 0.926 393 K CB 0.010 32.477 32.500 -0.055 0.000 0.713 393 K HN 0.042 nan 8.250 nan 0.000 0.444 394 E N 0.454 120.572 120.200 -0.138 0.000 2.107 394 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 394 E C 0.423 176.907 176.600 -0.194 0.000 0.982 394 E CA 0.785 57.097 56.400 -0.146 0.000 0.809 394 E CB 0.170 29.792 29.700 -0.130 0.000 0.756 394 E HN 0.127 nan 8.360 nan 0.000 0.459 395 R N 0.000 120.330 120.500 -0.283 0.000 2.786 395 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 395 R CA 0.000 55.904 56.100 -0.327 0.000 0.921 395 R CB 0.000 30.041 30.300 -0.431 0.000 0.687 395 R HN 0.000 nan 8.270 nan 0.000 0.535