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 1kc1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNILLFGKTG QVGWELQRSL APVGNLIALD VHSKEFCGDF SNPKGVAETV DATA SEQUENCE RKLRPDVIVN AAAHTAVDKA ESEPELAQLL NATSVEAIAK AANETGAWVV DATA SEQUENCE HYSTDYVFPG TGDIPWQETD ATSPLNVYGK TKLAGEKALQ DNCPKHLIFR DATA SEQUENCE TSWVYAGKGN NFAKTMLRLA KERQTLSVIN DQYGAPTGAE LLADCTAHAI DATA SEQUENCE RVALNKPEVA GLYHLVAGGT TTWHDYAALV FDEARKAGIT LALTELNAVP DATA SEQUENCE TSAYPTPASR PGNSRLNTEK FQRNFDLILP QWELGVKRML TEMFTTTT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 N N 4.380 123.073 118.700 -0.012 0.000 2.430 2 N HA 0.721 5.473 4.740 0.021 0.000 0.292 2 N C -1.277 174.214 175.510 -0.031 0.000 1.051 2 N CA -0.261 52.771 53.050 -0.029 0.000 0.917 2 N CB 2.051 40.518 38.487 -0.033 0.000 1.164 2 N HN 0.804 nan 8.380 nan 0.000 0.484 3 I N 1.788 122.327 120.570 -0.052 0.000 2.433 3 I HA 0.288 4.471 4.170 0.021 0.000 0.292 3 I C -0.609 175.448 176.117 -0.101 0.000 1.001 3 I CA -1.023 60.243 61.300 -0.057 0.000 1.119 3 I CB 1.837 39.803 38.000 -0.056 0.000 1.289 3 I HN 0.158 nan 8.210 nan 0.000 0.438 4 L N 7.816 128.969 121.223 -0.118 0.000 2.313 4 L HA 0.617 4.970 4.340 0.021 0.000 0.283 4 L C -1.321 175.392 176.870 -0.263 0.000 1.013 4 L CA -0.451 54.249 54.840 -0.234 0.000 0.816 4 L CB 1.511 43.405 42.059 -0.274 0.000 1.236 4 L HN 0.546 nan 8.230 nan 0.000 0.419 5 L N 5.563 126.606 121.223 -0.300 0.000 2.349 5 L HA 0.643 4.995 4.340 0.021 0.000 0.278 5 L C -1.476 175.263 176.870 -0.217 0.000 0.996 5 L CA 0.031 54.757 54.840 -0.189 0.000 0.825 5 L CB 1.143 43.154 42.059 -0.081 0.000 1.243 5 L HN 0.514 nan 8.230 nan 0.000 0.412 6 F N 3.644 123.651 119.950 0.094 0.000 2.425 6 F HA 0.657 5.197 4.527 0.020 0.000 0.331 6 F C 1.283 177.079 175.800 -0.006 0.000 1.085 6 F CA -0.039 58.007 58.000 0.076 0.000 1.028 6 F CB 2.020 41.118 39.000 0.165 0.000 1.177 6 F HN 0.686 nan 8.300 nan 0.000 0.487 7 G N 1.993 110.880 108.800 0.145 0.000 2.255 7 G HA2 -0.284 3.689 3.960 0.021 0.000 0.239 7 G HA3 -0.284 3.689 3.960 0.021 0.000 0.239 7 G C 0.907 175.843 174.900 0.061 0.000 1.083 7 G CA 0.236 45.355 45.100 0.032 0.000 0.826 7 G HN 0.865 nan 8.290 nan 0.000 0.493 8 K N -0.772 119.680 120.400 0.088 0.000 2.148 8 K HA -0.062 4.271 4.320 0.021 0.000 0.204 8 K C 1.970 178.670 176.600 0.168 0.000 1.050 8 K CA 1.867 58.215 56.287 0.102 0.000 0.942 8 K CB -0.233 32.322 32.500 0.092 0.000 0.724 8 K HN 0.716 nan 8.250 nan 0.000 0.446 9 T N -1.882 112.761 114.554 0.149 0.000 3.206 9 T HA 0.281 4.644 4.350 0.021 0.000 0.253 9 T C 0.802 175.559 174.700 0.095 0.000 1.042 9 T CA -0.371 61.830 62.100 0.168 0.000 0.931 9 T CB 0.315 69.251 68.868 0.113 0.000 1.029 9 T HN 0.282 nan 8.240 nan 0.000 0.564 10 G N 0.451 109.296 108.800 0.074 0.000 2.588 10 G HA2 0.324 4.297 3.960 0.021 0.000 0.281 10 G HA3 0.324 4.297 3.960 0.021 0.000 0.281 10 G C 0.608 175.539 174.900 0.052 0.000 1.236 10 G CA -0.590 44.527 45.100 0.027 0.000 0.969 10 G HN 0.333 nan 8.290 nan 0.000 0.504 11 Q N -1.335 118.471 119.800 0.010 0.000 1.998 11 Q HA -0.183 4.170 4.340 0.021 0.000 0.209 11 Q C 2.807 178.815 176.000 0.014 0.000 1.002 11 Q CA 2.048 57.860 55.803 0.016 0.000 0.858 11 Q CB -0.506 28.223 28.738 -0.016 0.000 0.932 11 Q HN 0.322 nan 8.270 nan 0.000 0.416 12 V N 0.310 120.182 119.914 -0.071 0.000 2.427 12 V HA -0.174 3.958 4.120 0.021 0.000 0.248 12 V C 2.202 178.255 176.094 -0.068 0.000 1.051 12 V CA 1.861 64.078 62.300 -0.139 0.000 1.048 12 V CB -1.111 30.512 31.823 -0.333 0.000 0.666 12 V HN 0.570 nan 8.190 nan 0.000 0.456 13 G N -1.155 107.633 108.800 -0.019 0.000 2.408 13 G HA2 -0.279 3.693 3.960 0.021 0.000 0.217 13 G HA3 -0.279 3.693 3.960 0.021 0.000 0.217 13 G C 1.503 176.457 174.900 0.091 0.000 1.150 13 G CA 0.598 45.717 45.100 0.031 0.000 0.776 13 G HN 0.625 nan 8.290 nan 0.000 0.542 14 W N 1.265 122.538 121.300 -0.046 0.000 2.363 14 W HA -0.060 4.617 4.660 0.028 0.000 0.296 14 W C 1.915 178.413 176.519 -0.036 0.000 1.212 14 W CA 1.403 58.729 57.345 -0.032 0.000 1.260 14 W CB 0.187 29.632 29.460 -0.025 0.000 1.131 14 W HN 0.205 nan 8.180 nan 0.000 0.530 15 E N 0.738 120.935 120.200 -0.005 0.000 2.152 15 E HA -0.123 4.240 4.350 0.021 0.000 0.192 15 E C 2.244 178.763 176.600 -0.136 0.000 0.983 15 E CA 0.927 57.266 56.400 -0.102 0.000 0.818 15 E CB -0.727 28.953 29.700 -0.033 0.000 0.758 15 E HN 0.416 nan 8.360 nan 0.000 0.467 16 L N 0.879 122.044 121.223 -0.096 0.000 2.275 16 L HA -0.159 4.193 4.340 0.021 0.000 0.215 16 L C 2.465 179.260 176.870 -0.125 0.000 1.119 16 L CA 0.808 55.599 54.840 -0.081 0.000 0.790 16 L CB -0.221 41.826 42.059 -0.020 0.000 0.919 16 L HN 0.083 nan 8.230 nan 0.000 0.443 17 Q N -0.413 119.271 119.800 -0.193 0.000 2.079 17 Q HA -0.230 4.122 4.340 0.021 0.000 0.200 17 Q C 2.268 178.122 176.000 -0.244 0.000 0.974 17 Q CA 1.306 56.968 55.803 -0.234 0.000 0.840 17 Q CB -0.150 28.374 28.738 -0.357 0.000 0.898 17 Q HN 0.430 nan 8.270 nan 0.000 0.430 18 R N 0.715 121.041 120.500 -0.291 0.000 2.070 18 R HA -0.153 4.200 4.340 0.021 0.000 0.232 18 R C 2.518 178.726 176.300 -0.153 0.000 1.138 18 R CA 2.010 57.978 56.100 -0.220 0.000 0.936 18 R CB -0.271 29.899 30.300 -0.216 0.000 0.839 18 R HN 0.288 nan 8.270 nan 0.000 0.429 19 S N 0.382 116.000 115.700 -0.136 0.000 2.406 19 S HA -0.052 4.430 4.470 0.021 0.000 0.228 19 S C 2.060 176.587 174.600 -0.121 0.000 1.020 19 S CA 0.846 58.974 58.200 -0.119 0.000 0.965 19 S CB -0.319 62.816 63.200 -0.107 0.000 0.798 19 S HN 0.397 nan 8.310 nan 0.000 0.488 20 L N 1.124 122.283 121.223 -0.107 0.000 2.492 20 L HA 0.263 4.616 4.340 0.021 0.000 0.223 20 L C 2.945 179.758 176.870 -0.096 0.000 1.132 20 L CA 0.507 55.290 54.840 -0.096 0.000 0.850 20 L CB -0.734 41.281 42.059 -0.074 0.000 0.966 20 L HN 0.407 nan 8.230 nan 0.000 0.454 21 A N 1.505 124.264 122.820 -0.103 0.000 1.948 21 A HA -0.129 4.204 4.320 0.021 0.000 0.220 21 A C 0.142 177.679 177.584 -0.079 0.000 1.177 21 A CA 1.749 53.730 52.037 -0.093 0.000 0.636 21 A CB -1.529 17.409 19.000 -0.102 0.000 0.815 21 A HN 0.371 nan 8.150 nan 0.000 0.449 22 P HA 0.117 nan 4.420 nan 0.000 0.245 22 P C 1.294 178.552 177.300 -0.070 0.000 1.203 22 P CA 0.382 63.441 63.100 -0.069 0.000 0.792 22 P CB 0.115 31.774 31.700 -0.068 0.000 0.997 23 V N -0.473 119.391 119.914 -0.083 0.000 2.427 23 V HA 0.097 4.230 4.120 0.021 0.000 0.248 23 V C 1.441 177.497 176.094 -0.063 0.000 1.051 23 V CA 1.869 64.119 62.300 -0.083 0.000 1.048 23 V CB -1.079 30.684 31.823 -0.099 0.000 0.666 23 V HN 0.349 nan 8.190 nan 0.000 0.456 24 G N -1.535 107.229 108.800 -0.060 0.000 2.523 24 G HA2 0.251 4.224 3.960 0.021 0.000 0.291 24 G HA3 0.251 4.224 3.960 0.021 0.000 0.291 24 G C -1.342 173.527 174.900 -0.051 0.000 1.450 24 G CA -0.830 44.242 45.100 -0.048 0.000 0.790 24 G HN -0.037 nan 8.290 nan 0.000 0.496 25 N N 0.131 118.804 118.700 -0.045 0.000 2.332 25 N HA 0.032 4.785 4.740 0.021 0.000 0.274 25 N C -0.408 175.064 175.510 -0.064 0.000 1.351 25 N CA 0.257 53.278 53.050 -0.049 0.000 0.875 25 N CB 0.939 39.401 38.487 -0.040 0.000 1.140 25 N HN 0.444 nan 8.380 nan 0.000 0.489 26 L N 4.717 125.896 121.223 -0.072 0.000 2.295 26 L HA 0.539 4.891 4.340 0.021 0.000 0.285 26 L C -0.510 176.297 176.870 -0.105 0.000 1.035 26 L CA -0.357 54.430 54.840 -0.089 0.000 0.806 26 L CB 0.913 42.919 42.059 -0.089 0.000 1.214 26 L HN 0.368 nan 8.230 nan 0.000 0.426 27 I N 5.413 125.901 120.570 -0.137 0.000 2.410 27 I HA 0.607 4.790 4.170 0.021 0.000 0.286 27 I C -0.352 175.657 176.117 -0.180 0.000 1.009 27 I CA -0.542 60.654 61.300 -0.174 0.000 1.111 27 I CB 1.682 39.531 38.000 -0.253 0.000 1.262 27 I HN 0.762 nan 8.210 nan 0.000 0.443 28 A N 8.115 130.858 122.820 -0.128 0.000 2.318 28 A HA 0.931 5.263 4.320 0.021 0.000 0.317 28 A C -0.787 176.771 177.584 -0.043 0.000 1.159 28 A CA -0.379 51.602 52.037 -0.092 0.000 0.799 28 A CB 0.909 19.872 19.000 -0.061 0.000 1.194 28 A HN 0.690 nan 8.150 nan 0.000 0.479 29 L N 1.520 122.733 121.223 -0.016 0.000 2.303 29 L HA 0.760 5.113 4.340 0.021 0.000 0.256 29 L C -0.622 176.335 176.870 0.145 0.000 1.034 29 L CA -0.975 53.915 54.840 0.083 0.000 0.832 29 L CB 2.474 44.613 42.059 0.134 0.000 1.403 29 L HN 0.898 nan 8.230 nan 0.000 0.419 30 D N -1.411 119.085 120.400 0.159 0.000 2.812 30 D HA 0.293 4.946 4.640 0.021 0.000 0.318 30 D C 0.561 176.903 176.300 0.070 0.000 1.234 30 D CA -0.291 53.778 54.000 0.115 0.000 0.989 30 D CB 0.769 41.618 40.800 0.083 0.000 1.442 30 D HN 0.262 nan 8.370 nan 0.000 0.537 31 V N -1.623 118.246 119.914 -0.075 0.000 2.282 31 V HA -0.231 3.902 4.120 0.021 0.000 0.249 31 V C 1.449 177.456 176.094 -0.145 0.000 1.057 31 V CA 1.699 63.896 62.300 -0.171 0.000 1.032 31 V CB -1.280 30.307 31.823 -0.394 0.000 0.645 31 V HN 0.613 nan 8.190 nan 0.000 0.447 32 H N 0.119 119.244 119.070 0.091 0.000 2.566 32 H HA 0.357 4.926 4.556 0.020 0.000 0.280 32 H C 0.971 176.357 175.328 0.096 0.000 1.042 32 H CA 0.309 56.406 56.048 0.081 0.000 1.168 32 H CB -0.219 29.580 29.762 0.062 0.000 1.340 32 H HN 0.443 nan 8.280 nan 0.000 0.597 33 S N 1.080 116.891 115.700 0.185 0.000 2.481 33 S HA 0.024 4.506 4.470 0.021 0.000 0.282 33 S C 1.374 176.079 174.600 0.175 0.000 1.243 33 S CA -0.080 58.234 58.200 0.190 0.000 1.078 33 S CB 0.958 64.286 63.200 0.214 0.000 0.916 33 S HN 0.420 nan 8.310 nan 0.000 0.495 34 K N 2.898 123.389 120.400 0.151 0.000 2.067 34 K HA 0.029 4.361 4.320 0.021 0.000 0.203 34 K C 1.600 178.245 176.600 0.074 0.000 1.048 34 K CA 0.896 57.247 56.287 0.106 0.000 0.954 34 K CB 0.066 32.618 32.500 0.087 0.000 0.737 34 K HN 0.518 nan 8.250 nan 0.000 0.444 35 E N -0.974 119.284 120.200 0.096 0.000 2.489 35 E HA 0.086 4.448 4.350 0.021 0.000 0.193 35 E C -0.848 175.633 176.600 -0.198 0.000 1.057 35 E CA 0.155 56.551 56.400 -0.008 0.000 0.866 35 E CB 0.385 30.116 29.700 0.052 0.000 0.916 35 E HN 0.015 nan 8.360 nan 0.000 0.500 36 F N -0.948 119.044 119.950 0.071 0.000 2.588 36 F HA 0.222 4.761 4.527 0.021 0.000 0.314 36 F C -0.618 175.249 175.800 0.113 0.000 1.134 36 F CA -1.185 56.867 58.000 0.086 0.000 0.961 36 F CB 1.129 40.181 39.000 0.086 0.000 1.239 36 F HN -0.216 nan 8.300 nan 0.000 0.448 37 C N 2.652 122.109 119.300 0.262 0.000 2.624 37 C HA 0.513 4.986 4.460 0.021 0.000 0.397 37 C C 1.364 176.528 174.990 0.290 0.000 1.331 37 C CA 0.516 59.663 59.018 0.213 0.000 1.716 37 C CB -1.095 26.724 27.740 0.132 0.000 2.452 37 C HN 1.010 nan 8.230 nan 0.000 0.586 38 G N 3.693 112.655 108.800 0.270 0.000 3.377 38 G HA2 0.109 4.081 3.960 0.021 0.000 0.257 38 G HA3 0.109 4.081 3.960 0.021 0.000 0.257 38 G C 0.099 175.146 174.900 0.246 0.000 1.038 38 G CA 0.057 45.359 45.100 0.338 0.000 0.809 38 G HN 0.751 nan 8.290 nan 0.000 0.526 39 D N 0.620 121.113 120.400 0.155 0.000 2.359 39 D HA 0.121 4.774 4.640 0.021 0.000 0.250 39 D C 0.645 177.036 176.300 0.151 0.000 1.264 39 D CA -0.889 53.186 54.000 0.125 0.000 0.911 39 D CB 0.115 40.955 40.800 0.067 0.000 1.056 39 D HN -0.016 nan 8.370 nan 0.000 0.499 40 F N 1.922 121.830 119.950 -0.071 0.000 2.605 40 F HA -0.108 4.433 4.527 0.023 0.000 0.296 40 F C 2.436 178.210 175.800 -0.043 0.000 1.146 40 F CA 0.375 58.324 58.000 -0.086 0.000 1.478 40 F CB -0.309 38.649 39.000 -0.071 0.000 1.107 40 F HN 0.314 nan 8.300 nan 0.000 0.600 41 S N -0.459 115.302 115.700 0.101 0.000 2.371 41 S HA -0.157 4.326 4.470 0.021 0.000 0.224 41 S C 1.097 175.695 174.600 -0.004 0.000 1.029 41 S CA 0.638 58.868 58.200 0.050 0.000 0.978 41 S CB -0.306 62.925 63.200 0.051 0.000 0.833 41 S HN 0.296 nan 8.310 nan 0.000 0.466 42 N N 1.569 120.258 118.700 -0.017 0.000 2.719 42 N HA 0.239 4.992 4.740 0.021 0.000 0.243 42 N C -2.300 173.150 175.510 -0.100 0.000 1.104 42 N CA -2.155 50.872 53.050 -0.040 0.000 0.981 42 N CB 1.186 39.665 38.487 -0.012 0.000 1.290 42 N HN 0.046 nan 8.380 nan 0.000 0.513 43 P HA -0.064 nan 4.420 nan 0.000 0.219 43 P C 0.645 177.851 177.300 -0.157 0.000 1.150 43 P CA 1.127 64.104 63.100 -0.204 0.000 0.814 43 P CB 0.340 31.938 31.700 -0.170 0.000 0.787 44 K N -0.745 119.598 120.400 -0.094 0.000 2.366 44 K HA 0.059 4.391 4.320 0.021 0.000 0.198 44 K C 2.133 178.706 176.600 -0.046 0.000 1.044 44 K CA 0.988 57.237 56.287 -0.063 0.000 0.973 44 K CB -0.582 31.894 32.500 -0.041 0.000 0.767 44 K HN 0.166 nan 8.250 nan 0.000 0.475 45 G N 1.037 109.806 108.800 -0.052 0.000 2.395 45 G HA2 -0.170 3.803 3.960 0.021 0.000 0.214 45 G HA3 -0.170 3.803 3.960 0.021 0.000 0.214 45 G C 1.597 176.495 174.900 -0.004 0.000 1.177 45 G CA 0.810 45.900 45.100 -0.016 0.000 0.794 45 G HN 0.209 nan 8.290 nan 0.000 0.532 46 V N -0.539 119.320 119.914 -0.092 0.000 2.358 46 V HA 0.077 4.210 4.120 0.021 0.000 0.246 46 V C 2.954 179.033 176.094 -0.026 0.000 1.047 46 V CA 1.901 64.127 62.300 -0.123 0.000 1.035 46 V CB -1.125 30.371 31.823 -0.546 0.000 0.658 46 V HN 0.369 nan 8.190 nan 0.000 0.452 47 A N -0.015 122.756 122.820 -0.080 0.000 1.908 47 A HA -0.245 4.088 4.320 0.021 0.000 0.218 47 A C 2.328 179.938 177.584 0.043 0.000 1.181 47 A CA 1.961 53.985 52.037 -0.022 0.000 0.627 47 A CB -0.750 18.216 19.000 -0.057 0.000 0.818 47 A HN 0.660 nan 8.150 nan 0.000 0.445 48 E N -0.372 119.854 120.200 0.044 0.000 2.204 48 E HA -0.167 4.196 4.350 0.021 0.000 0.195 48 E C 2.081 178.758 176.600 0.128 0.000 0.990 48 E CA 1.655 58.096 56.400 0.067 0.000 0.821 48 E CB -0.081 29.647 29.700 0.047 0.000 0.750 48 E HN 0.835 nan 8.360 nan 0.000 0.477 49 T N -2.258 112.411 114.554 0.191 0.000 2.896 49 T HA -0.044 4.318 4.350 0.021 0.000 0.263 49 T C 2.065 176.902 174.700 0.229 0.000 1.050 49 T CA 0.882 63.160 62.100 0.297 0.000 1.140 49 T CB -0.485 68.631 68.868 0.414 0.000 0.877 49 T HN -0.044 nan 8.240 nan 0.000 0.457 50 V N 1.866 121.911 119.914 0.219 0.000 2.252 50 V HA -0.201 3.932 4.120 0.021 0.000 0.249 50 V C 3.058 179.215 176.094 0.105 0.000 1.056 50 V CA 2.119 64.514 62.300 0.159 0.000 1.022 50 V CB -0.703 31.214 31.823 0.156 0.000 0.641 50 V HN 0.429 nan 8.190 nan 0.000 0.445 51 R N -0.398 120.160 120.500 0.095 0.000 2.075 51 R HA -0.115 4.237 4.340 0.021 0.000 0.232 51 R C 2.486 178.837 176.300 0.084 0.000 1.126 51 R CA 1.277 57.419 56.100 0.072 0.000 0.963 51 R CB -0.262 30.070 30.300 0.053 0.000 0.858 51 R HN 0.398 nan 8.270 nan 0.000 0.435 52 K N 0.647 121.118 120.400 0.119 0.000 2.288 52 K HA -0.072 4.261 4.320 0.021 0.000 0.201 52 K C 1.647 178.353 176.600 0.176 0.000 1.048 52 K CA 0.911 57.288 56.287 0.150 0.000 0.956 52 K CB 0.226 32.839 32.500 0.188 0.000 0.746 52 K HN 0.184 nan 8.250 nan 0.000 0.461 53 L N -0.313 120.992 121.223 0.136 0.000 2.470 53 L HA 0.136 4.489 4.340 0.021 0.000 0.219 53 L C 0.340 177.223 176.870 0.021 0.000 1.071 53 L CA -0.107 54.762 54.840 0.048 0.000 0.850 53 L CB 0.243 42.256 42.059 -0.078 0.000 1.040 53 L HN 0.076 nan 8.230 nan 0.000 0.475 54 R N -0.054 120.468 120.500 0.036 0.000 3.336 54 R HA -0.107 4.246 4.340 0.021 0.000 0.260 54 R C -2.301 174.010 176.300 0.019 0.000 1.032 54 R CA 0.097 56.215 56.100 0.030 0.000 0.693 54 R CB -2.124 28.194 30.300 0.031 0.000 1.134 54 R HN 0.270 nan 8.270 nan 0.000 0.433 55 P HA 0.175 nan 4.420 nan 0.000 0.277 55 P C 0.446 177.769 177.300 0.038 0.000 1.240 55 P CA -0.341 62.763 63.100 0.007 0.000 0.798 55 P CB 0.642 32.334 31.700 -0.014 0.000 0.979 56 D N -0.194 120.233 120.400 0.045 0.000 2.194 56 D HA 0.025 4.677 4.640 0.021 0.000 0.204 56 D C 0.197 176.582 176.300 0.143 0.000 0.964 56 D CA 1.271 55.324 54.000 0.089 0.000 0.846 56 D CB 0.437 41.285 40.800 0.079 0.000 0.962 56 D HN 0.093 nan 8.370 nan 0.000 0.490 57 V N 1.668 121.643 119.914 0.102 0.000 2.638 57 V HA 0.337 4.469 4.120 0.021 0.000 0.306 57 V C -0.326 175.820 176.094 0.087 0.000 1.052 57 V CA -0.714 61.666 62.300 0.133 0.000 0.885 57 V CB 2.404 34.268 31.823 0.067 0.000 0.999 57 V HN -0.105 nan 8.190 nan 0.000 0.424 58 I N 4.533 125.180 120.570 0.127 0.000 2.377 58 I HA 0.596 4.778 4.170 0.021 0.000 0.293 58 I C -0.594 175.612 176.117 0.149 0.000 0.987 58 I CA -0.806 60.562 61.300 0.112 0.000 1.185 58 I CB 1.929 40.033 38.000 0.172 0.000 1.341 58 I HN 0.253 nan 8.210 nan 0.000 0.455 59 V N 5.831 125.824 119.914 0.132 0.000 2.443 59 V HA 0.284 4.417 4.120 0.021 0.000 0.293 59 V C -0.224 176.035 176.094 0.274 0.000 1.021 59 V CA -0.675 61.734 62.300 0.182 0.000 0.848 59 V CB 1.706 33.616 31.823 0.144 0.000 0.998 59 V HN 0.804 nan 8.190 nan 0.000 0.424 60 N N 3.966 122.887 118.700 0.368 0.000 2.609 60 N HA 0.414 5.166 4.740 0.021 0.000 0.234 60 N C 0.414 176.158 175.510 0.390 0.000 1.001 60 N CA -0.085 53.237 53.050 0.453 0.000 0.926 60 N CB 1.568 40.390 38.487 0.559 0.000 1.130 60 N HN 0.763 nan 8.380 nan 0.000 0.510 61 A N 2.509 125.484 122.820 0.258 0.000 2.387 61 A HA 0.386 4.719 4.320 0.021 0.000 0.234 61 A C 0.655 178.231 177.584 -0.014 0.000 1.253 61 A CA -0.245 51.863 52.037 0.118 0.000 0.894 61 A CB 0.155 19.173 19.000 0.029 0.000 0.963 61 A HN 0.625 nan 8.150 nan 0.000 0.508 62 A N 0.257 122.999 122.820 -0.130 0.000 2.331 62 A HA 0.766 5.098 4.320 0.021 0.000 0.283 62 A C 0.200 177.577 177.584 -0.345 0.000 1.142 62 A CA 0.378 52.198 52.037 -0.361 0.000 0.812 62 A CB 0.284 18.805 19.000 -0.798 0.000 1.074 62 A HN 1.659 nan 8.150 nan 0.000 0.497 63 A N 1.505 124.224 122.820 -0.169 0.000 2.597 63 A HA 0.552 4.885 4.320 0.021 0.000 0.292 63 A C -1.064 176.572 177.584 0.087 0.000 1.057 63 A CA -0.637 51.399 52.037 -0.002 0.000 0.674 63 A CB 0.563 19.607 19.000 0.072 0.000 1.278 63 A HN 1.068 nan 8.150 nan 0.000 0.416 64 H N 1.513 120.625 119.070 0.070 0.000 2.742 64 H HA 0.461 5.030 4.556 0.022 0.000 0.302 64 H C 0.608 176.007 175.328 0.119 0.000 1.069 64 H CA 1.237 57.332 56.048 0.077 0.000 1.446 64 H CB 0.978 30.798 29.762 0.097 0.000 1.462 64 H HN 0.784 nan 8.280 nan 0.000 0.499 65 T N 1.268 115.888 114.554 0.111 0.000 3.209 65 T HA 0.351 4.714 4.350 0.021 0.000 0.295 65 T C 0.627 175.221 174.700 -0.177 0.000 0.977 65 T CA -0.099 61.985 62.100 -0.026 0.000 0.922 65 T CB 0.053 68.895 68.868 -0.043 0.000 1.152 65 T HN 0.554 nan 8.240 nan 0.000 0.527 66 A N 1.789 124.530 122.820 -0.131 0.000 2.805 66 A HA 0.612 4.945 4.320 0.021 0.000 0.301 66 A C 1.536 179.120 177.584 -0.001 0.000 1.557 66 A CA -0.433 51.531 52.037 -0.120 0.000 1.254 66 A CB -0.536 18.352 19.000 -0.187 0.000 1.114 66 A HN 0.272 nan 8.150 nan 0.000 0.553 67 V N 1.801 121.629 119.914 -0.142 0.000 2.324 67 V HA -0.246 3.887 4.120 0.021 0.000 0.250 67 V C 2.098 178.226 176.094 0.056 0.000 1.060 67 V CA 2.502 64.738 62.300 -0.107 0.000 1.042 67 V CB -0.465 31.259 31.823 -0.165 0.000 0.650 67 V HN 0.771 nan 8.190 nan 0.000 0.450 68 D N -0.551 119.870 120.400 0.035 0.000 2.120 68 D HA -0.107 4.546 4.640 0.021 0.000 0.202 68 D C 2.221 178.562 176.300 0.068 0.000 0.972 68 D CA 0.979 55.009 54.000 0.050 0.000 0.837 68 D CB -0.120 40.693 40.800 0.021 0.000 0.989 68 D HN 0.196 nan 8.370 nan 0.000 0.469 69 K N 1.781 122.223 120.400 0.069 0.000 2.103 69 K HA -0.093 4.240 4.320 0.021 0.000 0.207 69 K C 1.856 178.543 176.600 0.144 0.000 1.048 69 K CA 1.402 57.740 56.287 0.085 0.000 0.930 69 K CB -0.762 31.768 32.500 0.051 0.000 0.716 69 K HN 0.018 nan 8.250 nan 0.000 0.444 70 A N 1.312 124.267 122.820 0.225 0.000 1.940 70 A HA -0.270 4.063 4.320 0.021 0.000 0.221 70 A C 1.959 179.586 177.584 0.072 0.000 1.190 70 A CA 2.205 54.336 52.037 0.156 0.000 0.647 70 A CB -0.570 18.517 19.000 0.145 0.000 0.821 70 A HN 0.470 nan 8.150 nan 0.000 0.457 71 E N 0.185 120.432 120.200 0.079 0.000 2.077 71 E HA -0.147 4.216 4.350 0.021 0.000 0.193 71 E C 2.439 179.066 176.600 0.046 0.000 0.989 71 E CA 1.590 58.024 56.400 0.056 0.000 0.800 71 E CB -0.577 29.157 29.700 0.056 0.000 0.746 71 E HN 0.824 nan 8.360 nan 0.000 0.452 72 S N 1.079 116.810 115.700 0.051 0.000 2.423 72 S HA -0.132 4.351 4.470 0.021 0.000 0.231 72 S C 1.175 175.803 174.600 0.047 0.000 1.014 72 S CA 0.787 59.013 58.200 0.043 0.000 0.965 72 S CB -0.337 62.888 63.200 0.041 0.000 0.785 72 S HN 0.382 nan 8.310 nan 0.000 0.495 73 E N 0.768 121.006 120.200 0.063 0.000 3.588 73 E HA 0.309 4.672 4.350 0.021 0.000 0.213 73 E C -2.506 174.106 176.600 0.021 0.000 1.168 73 E CA -1.968 54.469 56.400 0.062 0.000 1.254 73 E CB 1.011 30.779 29.700 0.113 0.000 1.302 73 E HN 0.270 nan 8.360 nan 0.000 0.429 74 P HA -0.118 nan 4.420 nan 0.000 0.219 74 P C 0.868 178.147 177.300 -0.036 0.000 1.150 74 P CA 0.974 64.060 63.100 -0.023 0.000 0.814 74 P CB 0.342 32.039 31.700 -0.004 0.000 0.787 75 E N -0.697 119.494 120.200 -0.014 0.000 2.158 75 E HA -0.086 4.277 4.350 0.021 0.000 0.191 75 E C 1.884 178.478 176.600 -0.009 0.000 0.982 75 E CA 0.389 56.782 56.400 -0.011 0.000 0.823 75 E CB -0.614 29.086 29.700 -0.000 0.000 0.766 75 E HN 0.100 nan 8.360 nan 0.000 0.468 76 L N 1.110 122.336 121.223 0.005 0.000 2.093 76 L HA -0.055 4.298 4.340 0.021 0.000 0.208 76 L C 2.210 179.080 176.870 -0.001 0.000 1.085 76 L CA 1.692 56.557 54.840 0.042 0.000 0.755 76 L CB -0.485 41.640 42.059 0.110 0.000 0.904 76 L HN 0.033 nan 8.230 nan 0.000 0.435 77 A N -0.892 121.810 122.820 -0.198 0.000 1.902 77 A HA -0.291 4.042 4.320 0.021 0.000 0.217 77 A C 2.264 179.772 177.584 -0.126 0.000 1.181 77 A CA 1.790 53.585 52.037 -0.404 0.000 0.623 77 A CB -0.713 17.961 19.000 -0.543 0.000 0.818 77 A HN 0.592 nan 8.150 nan 0.000 0.443 78 Q N -0.662 119.092 119.800 -0.076 0.000 2.061 78 Q HA -0.174 4.179 4.340 0.021 0.000 0.204 78 Q C 1.845 177.839 176.000 -0.010 0.000 0.984 78 Q CA 1.869 57.650 55.803 -0.036 0.000 0.846 78 Q CB -0.527 28.192 28.738 -0.032 0.000 0.902 78 Q HN 0.454 nan 8.270 nan 0.000 0.421 79 L N -0.499 120.724 121.223 0.001 0.000 2.013 79 L HA -0.189 4.164 4.340 0.021 0.000 0.212 79 L C 1.955 178.858 176.870 0.054 0.000 1.073 79 L CA 1.709 56.558 54.840 0.015 0.000 0.753 79 L CB -0.622 41.453 42.059 0.026 0.000 0.890 79 L HN 0.366 nan 8.230 nan 0.000 0.432 80 L N -0.990 120.298 121.223 0.108 0.000 2.209 80 L HA -0.029 4.323 4.340 0.021 0.000 0.207 80 L C 1.858 178.873 176.870 0.242 0.000 1.094 80 L CA 1.198 56.172 54.840 0.224 0.000 0.790 80 L CB -0.654 41.549 42.059 0.240 0.000 0.932 80 L HN 0.325 nan 8.230 nan 0.000 0.447 81 N N -1.683 117.100 118.700 0.139 0.000 2.254 81 N HA 0.219 4.972 4.740 0.021 0.000 0.190 81 N C 1.104 176.661 175.510 0.077 0.000 1.107 81 N CA 0.874 54.004 53.050 0.133 0.000 0.869 81 N CB 1.021 39.551 38.487 0.072 0.000 0.983 81 N HN 0.290 nan 8.380 nan 0.000 0.487 82 A N -0.554 122.285 122.820 0.031 0.000 1.786 82 A HA 0.152 4.484 4.320 0.021 0.000 0.208 82 A C 1.898 179.455 177.584 -0.046 0.000 1.787 82 A CA 0.469 52.493 52.037 -0.021 0.000 1.125 82 A CB -0.446 18.535 19.000 -0.032 0.000 1.082 82 A HN 0.085 nan 8.150 nan 0.000 0.534 83 T N 1.252 115.781 114.554 -0.042 0.000 2.652 83 T HA -0.131 4.232 4.350 0.021 0.000 0.267 83 T C 2.042 176.671 174.700 -0.119 0.000 1.039 83 T CA 2.200 64.258 62.100 -0.069 0.000 1.153 83 T CB -0.406 68.429 68.868 -0.055 0.000 0.863 83 T HN 0.363 nan 8.240 nan 0.000 0.428 84 S N 0.750 116.356 115.700 -0.157 0.000 2.447 84 S HA -0.013 4.470 4.470 0.021 0.000 0.233 84 S C 2.274 176.664 174.600 -0.350 0.000 1.006 84 S CA 0.364 58.353 58.200 -0.351 0.000 0.957 84 S CB -0.395 62.427 63.200 -0.631 0.000 0.773 84 S HN 0.264 nan 8.310 nan 0.000 0.507 85 V N 1.819 121.629 119.914 -0.174 0.000 2.358 85 V HA -0.157 3.976 4.120 0.021 0.000 0.246 85 V C 2.534 178.530 176.094 -0.162 0.000 1.047 85 V CA 1.761 63.967 62.300 -0.156 0.000 1.035 85 V CB -0.501 31.204 31.823 -0.197 0.000 0.658 85 V HN 0.529 nan 8.190 nan 0.000 0.452 86 E N 0.434 120.550 120.200 -0.140 0.000 2.051 86 E HA -0.237 4.125 4.350 0.021 0.000 0.192 86 E C 2.272 178.806 176.600 -0.111 0.000 0.991 86 E CA 1.457 57.787 56.400 -0.116 0.000 0.799 86 E CB -0.221 29.421 29.700 -0.096 0.000 0.748 86 E HN 0.522 nan 8.360 nan 0.000 0.449 87 A N 1.362 124.103 122.820 -0.131 0.000 1.892 87 A HA -0.204 4.128 4.320 0.021 0.000 0.218 87 A C 2.220 179.735 177.584 -0.115 0.000 1.188 87 A CA 1.584 53.545 52.037 -0.127 0.000 0.631 87 A CB -0.731 18.169 19.000 -0.166 0.000 0.822 87 A HN 0.384 nan 8.150 nan 0.000 0.447 88 I N -0.651 119.831 120.570 -0.147 0.000 2.394 88 I HA -0.242 3.941 4.170 0.021 0.000 0.251 88 I C 2.897 178.997 176.117 -0.028 0.000 1.136 88 I CA 0.840 62.091 61.300 -0.082 0.000 1.425 88 I CB -0.234 37.705 38.000 -0.102 0.000 1.079 88 I HN 0.398 nan 8.210 nan 0.000 0.425 89 A N 0.866 123.652 122.820 -0.056 0.000 1.873 89 A HA -0.200 4.133 4.320 0.021 0.000 0.215 89 A C 2.291 179.855 177.584 -0.034 0.000 1.186 89 A CA 1.440 53.452 52.037 -0.043 0.000 0.616 89 A CB -0.357 18.598 19.000 -0.075 0.000 0.823 89 A HN 0.276 nan 8.150 nan 0.000 0.442 90 K N -0.224 120.149 120.400 -0.044 0.000 2.057 90 K HA -0.050 4.283 4.320 0.021 0.000 0.207 90 K C 2.242 178.828 176.600 -0.024 0.000 1.049 90 K CA 1.175 57.440 56.287 -0.037 0.000 0.931 90 K CB -0.308 32.166 32.500 -0.042 0.000 0.714 90 K HN 0.428 nan 8.250 nan 0.000 0.440 91 A N 1.317 124.127 122.820 -0.017 0.000 1.969 91 A HA -0.037 4.296 4.320 0.021 0.000 0.218 91 A C 2.311 179.903 177.584 0.013 0.000 1.169 91 A CA 1.588 53.625 52.037 0.000 0.000 0.635 91 A CB -0.515 18.491 19.000 0.009 0.000 0.810 91 A HN 0.322 nan 8.150 nan 0.000 0.445 92 A N 0.083 122.913 122.820 0.016 0.000 1.930 92 A HA -0.173 4.160 4.320 0.021 0.000 0.217 92 A C 2.005 179.583 177.584 -0.009 0.000 1.175 92 A CA 1.511 53.560 52.037 0.021 0.000 0.627 92 A CB -0.645 18.375 19.000 0.034 0.000 0.815 92 A HN 0.640 nan 8.150 nan 0.000 0.443 93 N N -0.433 118.254 118.700 -0.023 0.000 2.396 93 N HA -0.130 4.623 4.740 0.021 0.000 0.180 93 N C 1.489 176.980 175.510 -0.032 0.000 1.028 93 N CA 1.007 54.033 53.050 -0.040 0.000 0.893 93 N CB -0.035 38.427 38.487 -0.041 0.000 0.967 93 N HN 0.627 nan 8.380 nan 0.000 0.440 94 E N -0.712 119.477 120.200 -0.018 0.000 2.153 94 E HA -0.099 4.263 4.350 0.021 0.000 0.194 94 E C 0.961 177.555 176.600 -0.010 0.000 0.988 94 E CA 1.512 57.904 56.400 -0.012 0.000 0.811 94 E CB 0.195 29.893 29.700 -0.004 0.000 0.746 94 E HN 0.452 nan 8.360 nan 0.000 0.466 95 T N -3.449 111.100 114.554 -0.007 0.000 3.129 95 T HA 0.330 4.693 4.350 0.021 0.000 0.267 95 T C 1.119 175.810 174.700 -0.014 0.000 1.018 95 T CA 0.012 62.110 62.100 -0.003 0.000 0.903 95 T CB 0.874 69.750 68.868 0.012 0.000 1.067 95 T HN 0.182 nan 8.240 nan 0.000 0.549 96 G N 1.680 110.456 108.800 -0.040 0.000 2.356 96 G HA2 -0.028 3.944 3.960 0.021 0.000 0.296 96 G HA3 -0.028 3.944 3.960 0.021 0.000 0.296 96 G C 0.306 175.158 174.900 -0.080 0.000 1.022 96 G CA -0.065 44.986 45.100 -0.082 0.000 0.961 96 G HN 1.143 nan 8.290 nan 0.000 0.510 97 A N -0.964 121.835 122.820 -0.034 0.000 2.304 97 A HA 0.658 4.991 4.320 0.021 0.000 0.271 97 A C 0.297 177.890 177.584 0.015 0.000 1.091 97 A CA -0.390 51.669 52.037 0.036 0.000 0.812 97 A CB 0.574 19.617 19.000 0.071 0.000 1.056 97 A HN 0.589 nan 8.150 nan 0.000 0.489 98 W N 0.437 121.754 121.300 0.028 0.000 2.251 98 W HA 0.478 5.151 4.660 0.022 0.000 0.329 98 W C -0.364 176.183 176.519 0.047 0.000 1.234 98 W CA 0.043 57.409 57.345 0.035 0.000 1.228 98 W CB 1.181 30.659 29.460 0.030 0.000 1.135 98 W HN 0.372 nan 8.180 nan 0.000 0.576 99 V N 3.773 123.879 119.914 0.319 0.000 2.487 99 V HA 0.414 4.546 4.120 0.021 0.000 0.298 99 V C -0.526 175.698 176.094 0.218 0.000 1.028 99 V CA -1.106 61.332 62.300 0.231 0.000 0.860 99 V CB 1.314 33.230 31.823 0.154 0.000 0.991 99 V HN 0.246 nan 8.190 nan 0.000 0.427 100 V N 4.453 124.455 119.914 0.147 0.000 2.459 100 V HA 0.614 4.746 4.120 0.021 0.000 0.295 100 V C -0.616 175.479 176.094 0.001 0.000 1.029 100 V CA -0.446 61.848 62.300 -0.010 0.000 0.874 100 V CB 1.572 33.380 31.823 -0.025 0.000 0.985 100 V HN 1.024 nan 8.190 nan 0.000 0.438 101 H N 3.397 122.283 119.070 -0.307 0.000 3.012 101 H HA 0.650 5.219 4.556 0.022 0.000 0.367 101 H C -2.006 173.124 175.328 -0.329 0.000 1.211 101 H CA -0.634 55.303 56.048 -0.186 0.000 1.139 101 H CB 1.751 31.492 29.762 -0.035 0.000 1.838 101 H HN 0.505 nan 8.280 nan 0.000 0.550 102 Y N 1.360 121.325 120.300 -0.558 0.000 2.393 102 Y HA 0.553 5.117 4.550 0.024 0.000 0.341 102 Y C 0.470 176.123 175.900 -0.412 0.000 0.988 102 Y CA -0.385 57.542 58.100 -0.288 0.000 1.078 102 Y CB 2.272 40.671 38.460 -0.102 0.000 1.203 102 Y HN 0.612 nan 8.280 nan 0.000 0.453 103 S N 0.506 116.206 115.700 -0.001 0.000 2.998 103 S HA 0.774 5.257 4.470 0.021 0.000 0.307 103 S C -0.785 173.831 174.600 0.027 0.000 1.063 103 S CA -0.250 57.940 58.200 -0.016 0.000 0.895 103 S CB 1.791 65.003 63.200 0.020 0.000 1.362 103 S HN 0.696 nan 8.310 nan 0.000 0.657 104 T N -0.593 113.957 114.554 -0.006 0.000 2.816 104 T HA 0.322 4.685 4.350 0.021 0.000 0.299 104 T C -0.543 174.218 174.700 0.102 0.000 1.230 104 T CA 0.010 62.131 62.100 0.035 0.000 1.007 104 T CB 1.149 69.973 68.868 -0.073 0.000 1.289 104 T HN 0.722 nan 8.240 nan 0.000 0.508 105 D N 0.661 121.193 120.400 0.219 0.000 2.347 105 D HA -0.081 4.572 4.640 0.021 0.000 0.215 105 D C 0.613 177.137 176.300 0.373 0.000 0.976 105 D CA 0.559 54.731 54.000 0.287 0.000 0.884 105 D CB -0.043 40.926 40.800 0.281 0.000 0.915 105 D HN 0.509 nan 8.370 nan 0.000 0.526 106 Y N 0.961 121.319 120.300 0.097 0.000 2.619 106 Y HA 0.061 4.624 4.550 0.022 0.000 0.308 106 Y C 2.174 178.025 175.900 -0.081 0.000 1.192 106 Y CA -0.623 57.521 58.100 0.073 0.000 1.319 106 Y CB -0.460 38.130 38.460 0.217 0.000 1.030 106 Y HN -0.043 nan 8.280 nan 0.000 0.517 107 V N -1.095 118.786 119.914 -0.055 0.000 3.129 107 V HA -0.075 4.057 4.120 0.021 0.000 0.259 107 V C 0.503 176.266 176.094 -0.550 0.000 1.116 107 V CA 0.761 62.874 62.300 -0.311 0.000 1.127 107 V CB -0.424 31.166 31.823 -0.388 0.000 0.742 107 V HN 0.017 nan 8.190 nan 0.000 0.474 108 F N 0.500 120.267 119.950 -0.305 0.000 2.483 108 F HA 0.449 4.988 4.527 0.021 0.000 0.329 108 F C -1.134 174.392 175.800 -0.456 0.000 1.064 108 F CA -2.131 55.484 58.000 -0.642 0.000 0.986 108 F CB 1.257 39.456 39.000 -1.334 0.000 1.218 108 F HN -0.121 nan 8.300 nan 0.000 0.484 109 P HA 0.291 nan 4.420 nan 0.000 0.239 109 P C -0.632 176.742 177.300 0.124 0.000 1.215 109 P CA 0.220 63.306 63.100 -0.023 0.000 0.654 109 P CB 0.444 32.176 31.700 0.054 0.000 1.146 110 G N -1.910 107.073 108.800 0.305 0.000 2.193 110 G HA2 0.455 4.428 3.960 0.021 0.000 0.305 110 G HA3 0.455 4.428 3.960 0.021 0.000 0.305 110 G C -1.463 173.610 174.900 0.288 0.000 1.427 110 G CA -0.139 45.156 45.100 0.324 0.000 1.137 110 G HN 0.301 nan 8.290 nan 0.000 0.576 111 T N 1.564 116.283 114.554 0.275 0.000 3.505 111 T HA 0.509 4.871 4.350 0.021 0.000 0.308 111 T C 0.860 175.502 174.700 -0.096 0.000 0.767 111 T CA 0.043 62.200 62.100 0.094 0.000 1.194 111 T CB 0.648 69.610 68.868 0.158 0.000 0.997 111 T HN 1.154 nan 8.240 nan 0.000 0.504 112 G N 1.169 109.910 108.800 -0.098 0.000 2.785 112 G HA2 0.340 4.313 3.960 0.021 0.000 0.256 112 G HA3 0.340 4.313 3.960 0.021 0.000 0.256 112 G C 0.420 175.158 174.900 -0.271 0.000 1.248 112 G CA 0.558 45.536 45.100 -0.203 0.000 0.914 112 G HN 0.694 nan 8.290 nan 0.000 0.580 113 D N -1.925 118.286 120.400 -0.316 0.000 3.884 113 D HA -0.207 4.446 4.640 0.021 0.000 0.205 113 D C 0.837 176.958 176.300 -0.299 0.000 1.191 113 D CA 1.648 55.479 54.000 -0.282 0.000 2.350 113 D CB -0.946 39.724 40.800 -0.215 0.000 1.204 113 D HN 0.312 nan 8.370 nan 0.000 0.432 114 I N 3.491 123.840 120.570 -0.368 0.000 2.416 114 I HA 0.190 4.372 4.170 0.021 0.000 0.288 114 I C -1.977 173.780 176.117 -0.600 0.000 1.051 114 I CA -1.333 59.713 61.300 -0.425 0.000 1.375 114 I CB 0.890 38.631 38.000 -0.431 0.000 1.407 114 I HN -0.009 nan 8.210 nan 0.000 0.516 115 P HA 0.073 nan 4.420 nan 0.000 0.281 115 P C -1.181 175.922 177.300 -0.329 0.000 1.252 115 P CA -0.362 62.521 63.100 -0.362 0.000 0.778 115 P CB 0.254 31.851 31.700 -0.171 0.000 0.895 116 W N 2.623 123.777 121.300 -0.244 0.000 2.303 116 W HA 0.226 4.898 4.660 0.020 0.000 0.318 116 W C 0.936 177.409 176.519 -0.076 0.000 1.362 116 W CA -0.262 56.844 57.345 -0.398 0.000 1.234 116 W CB 0.303 29.122 29.460 -1.069 0.000 1.248 116 W HN 0.308 nan 8.180 nan 0.000 0.546 117 Q N 1.630 121.550 119.800 0.201 0.000 2.169 117 Q HA 0.149 4.502 4.340 0.021 0.000 0.234 117 Q C 0.918 177.015 176.000 0.163 0.000 0.980 117 Q CA -0.822 55.079 55.803 0.164 0.000 0.941 117 Q CB 1.218 29.995 28.738 0.065 0.000 1.199 117 Q HN 0.456 nan 8.270 nan 0.000 0.496 118 E N 0.077 120.170 120.200 -0.178 0.000 2.051 118 E HA -0.173 4.190 4.350 0.021 0.000 0.192 118 E C 1.836 178.476 176.600 0.066 0.000 0.991 118 E CA 2.003 58.316 56.400 -0.145 0.000 0.799 118 E CB -0.045 29.502 29.700 -0.255 0.000 0.748 118 E HN 0.793 nan 8.360 nan 0.000 0.449 119 T N -0.658 113.926 114.554 0.051 0.000 3.051 119 T HA -0.081 4.282 4.350 0.021 0.000 0.269 119 T C 0.500 175.287 174.700 0.145 0.000 1.127 119 T CA 0.314 62.460 62.100 0.076 0.000 1.107 119 T CB -0.186 68.711 68.868 0.047 0.000 0.898 119 T HN -0.135 nan 8.240 nan 0.000 0.517 120 D N 2.175 122.719 120.400 0.241 0.000 2.378 120 D HA 0.471 5.123 4.640 0.021 0.000 0.238 120 D C 0.336 176.856 176.300 0.367 0.000 1.180 120 D CA 0.144 54.349 54.000 0.342 0.000 0.895 120 D CB 0.733 41.815 40.800 0.471 0.000 1.192 120 D HN 0.511 nan 8.370 nan 0.000 0.438 121 A N 0.959 123.966 122.820 0.311 0.000 2.371 121 A HA 0.481 4.813 4.320 0.021 0.000 0.257 121 A C 0.320 177.984 177.584 0.134 0.000 1.089 121 A CA -0.392 51.754 52.037 0.180 0.000 0.794 121 A CB 0.198 19.282 19.000 0.141 0.000 1.029 121 A HN 0.526 nan 8.150 nan 0.000 0.488 122 T N -0.742 113.770 114.554 -0.069 0.000 2.797 122 T HA 0.641 5.003 4.350 0.021 0.000 0.279 122 T C -0.292 174.301 174.700 -0.179 0.000 0.991 122 T CA -0.516 61.410 62.100 -0.290 0.000 0.979 122 T CB 1.392 70.007 68.868 -0.421 0.000 0.943 122 T HN 0.528 nan 8.240 nan 0.000 0.444 123 S N 3.865 119.450 115.700 -0.192 0.000 2.383 123 S HA 0.470 4.953 4.470 0.021 0.000 0.196 123 S C -2.849 171.683 174.600 -0.114 0.000 1.364 123 S CA -1.104 57.032 58.200 -0.107 0.000 1.212 123 S CB 0.419 63.593 63.200 -0.042 0.000 1.171 123 S HN 0.574 nan 8.310 nan 0.000 0.456 124 P HA 0.172 nan 4.420 nan 0.000 0.271 124 P C 0.753 178.034 177.300 -0.031 0.000 1.226 124 P CA -0.276 62.777 63.100 -0.079 0.000 0.765 124 P CB 0.576 32.232 31.700 -0.072 0.000 0.835 125 L N 1.945 123.158 121.223 -0.017 0.000 2.131 125 L HA -0.049 4.304 4.340 0.021 0.000 0.206 125 L C 1.081 177.966 176.870 0.024 0.000 1.087 125 L CA 1.381 56.219 54.840 -0.003 0.000 0.767 125 L CB -0.393 41.652 42.059 -0.023 0.000 0.917 125 L HN 0.540 nan 8.230 nan 0.000 0.441 126 N N -3.004 115.733 118.700 0.062 0.000 3.002 126 N HA 0.226 4.979 4.740 0.021 0.000 0.331 126 N C 0.428 176.001 175.510 0.106 0.000 1.384 126 N CA -0.746 52.363 53.050 0.098 0.000 0.780 126 N CB 0.794 39.373 38.487 0.152 0.000 1.492 126 N HN -0.333 nan 8.380 nan 0.000 0.608 127 V N -0.779 119.203 119.914 0.113 0.000 2.323 127 V HA -0.191 3.941 4.120 0.021 0.000 0.244 127 V C 1.853 178.014 176.094 0.111 0.000 1.041 127 V CA 1.613 63.962 62.300 0.083 0.000 1.025 127 V CB -1.192 30.666 31.823 0.059 0.000 0.656 127 V HN 0.682 nan 8.190 nan 0.000 0.451 128 Y N 2.167 122.502 120.300 0.059 0.000 2.040 128 Y HA -0.270 4.293 4.550 0.022 0.000 0.275 128 Y C 2.344 178.285 175.900 0.069 0.000 1.171 128 Y CA 1.999 60.135 58.100 0.060 0.000 1.123 128 Y CB -1.110 37.415 38.460 0.108 0.000 0.963 128 Y HN 0.182 nan 8.280 nan 0.000 0.493 129 G N -0.064 108.787 108.800 0.086 0.000 2.440 129 G HA2 -0.333 3.640 3.960 0.021 0.000 0.218 129 G HA3 -0.333 3.640 3.960 0.021 0.000 0.218 129 G C 1.774 176.621 174.900 -0.089 0.000 1.154 129 G CA 1.094 46.169 45.100 -0.040 0.000 0.767 129 G HN 0.441 nan 8.290 nan 0.000 0.552 130 K N 0.100 120.481 120.400 -0.032 0.000 2.002 130 K HA -0.141 4.192 4.320 0.021 0.000 0.209 130 K C 2.979 179.542 176.600 -0.062 0.000 1.048 130 K CA 1.983 58.243 56.287 -0.045 0.000 0.930 130 K CB -0.390 32.100 32.500 -0.017 0.000 0.714 130 K HN 0.473 nan 8.250 nan 0.000 0.438 131 T N -0.336 114.184 114.554 -0.057 0.000 2.746 131 T HA -0.092 4.271 4.350 0.021 0.000 0.267 131 T C 1.767 176.423 174.700 -0.073 0.000 1.039 131 T CA 0.906 62.970 62.100 -0.059 0.000 1.142 131 T CB -0.098 68.738 68.868 -0.053 0.000 0.866 131 T HN 0.081 nan 8.240 nan 0.000 0.444 132 K N 0.809 121.128 120.400 -0.136 0.000 2.097 132 K HA 0.139 4.471 4.320 0.021 0.000 0.205 132 K C 2.293 178.842 176.600 -0.084 0.000 1.050 132 K CA 0.722 56.927 56.287 -0.135 0.000 0.938 132 K CB -0.783 31.507 32.500 -0.350 0.000 0.718 132 K HN 0.340 nan 8.250 nan 0.000 0.442 133 L N 1.337 122.491 121.223 -0.115 0.000 2.042 133 L HA -0.164 4.189 4.340 0.021 0.000 0.210 133 L C 2.245 179.067 176.870 -0.080 0.000 1.076 133 L CA 1.965 56.741 54.840 -0.106 0.000 0.749 133 L CB -0.658 41.325 42.059 -0.126 0.000 0.893 133 L HN 0.143 nan 8.230 nan 0.000 0.432 134 A N -0.463 122.315 122.820 -0.071 0.000 1.883 134 A HA -0.118 4.214 4.320 0.021 0.000 0.217 134 A C 2.372 179.916 177.584 -0.066 0.000 1.186 134 A CA 1.707 53.706 52.037 -0.063 0.000 0.624 134 A CB -1.712 17.256 19.000 -0.054 0.000 0.822 134 A HN 0.543 nan 8.150 nan 0.000 0.444 135 G N 0.367 109.137 108.800 -0.050 0.000 2.469 135 G HA2 -0.307 3.665 3.960 0.021 0.000 0.219 135 G HA3 -0.307 3.665 3.960 0.021 0.000 0.219 135 G C 1.470 176.305 174.900 -0.108 0.000 1.150 135 G CA 1.309 46.369 45.100 -0.067 0.000 0.763 135 G HN 0.834 nan 8.290 nan 0.000 0.561 136 E N 0.271 120.440 120.200 -0.051 0.000 2.152 136 E HA -0.040 4.323 4.350 0.021 0.000 0.192 136 E C 2.219 178.745 176.600 -0.124 0.000 0.983 136 E CA 0.940 57.301 56.400 -0.065 0.000 0.818 136 E CB -0.242 29.461 29.700 0.005 0.000 0.758 136 E HN 0.372 nan 8.360 nan 0.000 0.467 137 K N 0.432 120.770 120.400 -0.103 0.000 2.103 137 K HA 0.008 4.341 4.320 0.021 0.000 0.204 137 K C 2.205 178.738 176.600 -0.111 0.000 1.052 137 K CA 0.989 57.215 56.287 -0.102 0.000 0.945 137 K CB -0.064 32.388 32.500 -0.079 0.000 0.722 137 K HN 0.217 nan 8.250 nan 0.000 0.443 138 A N 1.060 123.812 122.820 -0.113 0.000 1.930 138 A HA -0.131 4.202 4.320 0.021 0.000 0.217 138 A C 1.984 179.486 177.584 -0.136 0.000 1.175 138 A CA 1.006 52.976 52.037 -0.111 0.000 0.627 138 A CB -0.350 18.586 19.000 -0.106 0.000 0.815 138 A HN 0.213 nan 8.150 nan 0.000 0.443 139 L N -0.141 120.971 121.223 -0.186 0.000 2.007 139 L HA -0.134 4.219 4.340 0.021 0.000 0.205 139 L C 2.415 179.120 176.870 -0.276 0.000 1.073 139 L CA 2.316 57.020 54.840 -0.227 0.000 0.744 139 L CB -1.101 40.786 42.059 -0.287 0.000 0.898 139 L HN 0.494 nan 8.230 nan 0.000 0.435 140 Q N -0.488 119.082 119.800 -0.383 0.000 2.173 140 Q HA -0.255 4.098 4.340 0.021 0.000 0.208 140 Q C 1.632 177.568 176.000 -0.106 0.000 0.989 140 Q CA 1.990 57.579 55.803 -0.358 0.000 0.872 140 Q CB -0.233 28.366 28.738 -0.231 0.000 0.909 140 Q HN 0.575 nan 8.270 nan 0.000 0.420 141 D N -0.624 119.719 120.400 -0.095 0.000 2.277 141 D HA -0.032 4.621 4.640 0.021 0.000 0.208 141 D C 1.037 177.311 176.300 -0.045 0.000 0.962 141 D CA 0.662 54.629 54.000 -0.054 0.000 0.865 141 D CB -0.010 40.755 40.800 -0.057 0.000 0.939 141 D HN 0.205 nan 8.370 nan 0.000 0.510 142 N N -0.553 118.113 118.700 -0.057 0.000 2.205 142 N HA 0.049 4.802 4.740 0.021 0.000 0.201 142 N C -0.445 175.044 175.510 -0.035 0.000 1.128 142 N CA 0.074 53.096 53.050 -0.048 0.000 0.867 142 N CB 1.600 40.051 38.487 -0.061 0.000 0.996 142 N HN 0.017 nan 8.380 nan 0.000 0.503 143 C N 1.647 120.940 119.300 -0.013 0.000 3.080 143 C HA 0.234 4.707 4.460 0.021 0.000 0.388 143 C C -1.891 173.154 174.990 0.092 0.000 1.079 143 C CA -1.009 58.012 59.018 0.005 0.000 1.289 143 C CB 1.079 28.821 27.740 0.003 0.000 1.702 143 C HN 0.118 nan 8.230 nan 0.000 0.516 144 P HA -0.028 nan 4.420 nan 0.000 0.225 144 P C 0.168 177.309 177.300 -0.265 0.000 1.156 144 P CA 1.102 64.171 63.100 -0.051 0.000 0.787 144 P CB 0.124 31.764 31.700 -0.100 0.000 0.802 145 K N 1.633 121.803 120.400 -0.383 0.000 2.333 145 K HA 0.111 4.443 4.320 0.021 0.000 0.241 145 K C 0.511 176.885 176.600 -0.377 0.000 1.193 145 K CA -0.234 55.535 56.287 -0.863 0.000 1.142 145 K CB -0.372 31.351 32.500 -1.295 0.000 1.731 145 K HN 0.462 nan 8.250 nan 0.000 0.344 146 H N -0.007 119.048 119.070 -0.025 0.000 2.865 146 H HA 0.488 5.056 4.556 0.021 0.000 0.372 146 H C -1.057 174.451 175.328 0.299 0.000 1.173 146 H CA -1.232 54.918 56.048 0.171 0.000 1.147 146 H CB 1.532 31.323 29.762 0.050 0.000 1.805 146 H HN 0.089 nan 8.280 nan 0.000 0.553 147 L N 3.261 124.675 121.223 0.318 0.000 2.415 147 L HA 0.404 4.757 4.340 0.021 0.000 0.268 147 L C -0.639 176.078 176.870 -0.255 0.000 0.984 147 L CA -0.497 54.369 54.840 0.042 0.000 0.853 147 L CB 1.537 43.470 42.059 -0.211 0.000 1.215 147 L HN 0.488 nan 8.230 nan 0.000 0.419 148 I N 3.207 123.746 120.570 -0.053 0.000 2.321 148 I HA 0.339 4.522 4.170 0.021 0.000 0.291 148 I C -0.727 175.360 176.117 -0.051 0.000 0.998 148 I CA -0.169 61.076 61.300 -0.092 0.000 1.227 148 I CB 1.082 39.133 38.000 0.085 0.000 1.368 148 I HN 0.374 nan 8.210 nan 0.000 0.466 149 F N 5.458 125.458 119.950 0.084 0.000 2.325 149 F HA 0.477 5.017 4.527 0.021 0.000 0.369 149 F C 0.545 176.425 175.800 0.133 0.000 1.095 149 F CA -0.946 57.122 58.000 0.114 0.000 1.082 149 F CB 0.779 39.775 39.000 -0.007 0.000 1.289 149 F HN 0.296 nan 8.300 nan 0.000 0.462 150 R N 1.933 122.646 120.500 0.355 0.000 2.347 150 R HA 0.395 4.748 4.340 0.021 0.000 0.304 150 R C 0.168 176.573 176.300 0.174 0.000 1.072 150 R CA -0.035 56.203 56.100 0.231 0.000 0.980 150 R CB 1.519 31.946 30.300 0.212 0.000 0.986 150 R HN 0.591 nan 8.270 nan 0.000 0.448 151 T N 0.314 114.950 114.554 0.137 0.000 2.742 151 T HA 0.594 4.957 4.350 0.021 0.000 0.282 151 T C -1.188 173.562 174.700 0.084 0.000 1.025 151 T CA -0.561 61.592 62.100 0.088 0.000 1.020 151 T CB 1.485 70.411 68.868 0.096 0.000 1.317 151 T HN 0.652 nan 8.240 nan 0.000 0.538 152 S N -0.281 115.460 115.700 0.068 0.000 2.550 152 S HA 0.498 4.981 4.470 0.021 0.000 0.270 152 S C -1.489 173.266 174.600 0.258 0.000 1.145 152 S CA -0.742 57.535 58.200 0.128 0.000 0.852 152 S CB 0.579 63.717 63.200 -0.104 0.000 1.119 152 S HN 0.943 nan 8.310 nan 0.000 0.465 153 W N 0.359 121.726 121.300 0.112 0.000 6.719 153 W HA -0.147 4.525 4.660 0.021 0.000 0.406 153 W C -0.195 176.444 176.519 0.201 0.000 1.551 153 W CA -0.488 56.967 57.345 0.184 0.000 1.103 153 W CB -2.567 26.900 29.460 0.012 0.000 2.735 153 W HN 0.603 nan 8.180 nan 0.000 1.586 154 V N 1.901 121.997 119.914 0.303 0.000 2.555 154 V HA 0.298 4.431 4.120 0.021 0.000 0.286 154 V C 0.498 176.707 176.094 0.192 0.000 1.044 154 V CA -0.019 62.366 62.300 0.142 0.000 1.026 154 V CB 0.119 31.962 31.823 0.033 0.000 0.981 154 V HN 0.109 nan 8.190 nan 0.000 0.480 155 Y N 3.019 123.403 120.300 0.139 0.000 2.634 155 Y HA 0.956 5.517 4.550 0.018 0.000 0.340 155 Y C -0.346 175.609 175.900 0.093 0.000 1.058 155 Y CA -1.226 56.957 58.100 0.138 0.000 1.081 155 Y CB 1.860 40.449 38.460 0.216 0.000 1.295 155 Y HN 0.706 nan 8.280 nan 0.000 0.487 156 A N 0.088 123.053 122.820 0.242 0.000 2.606 156 A HA 0.601 4.933 4.320 0.021 0.000 0.293 156 A C 0.511 178.216 177.584 0.201 0.000 1.082 156 A CA -0.443 51.689 52.037 0.158 0.000 0.685 156 A CB 1.005 20.044 19.000 0.064 0.000 1.284 156 A HN 1.407 nan 8.150 nan 0.000 0.408 157 G N -0.146 108.747 108.800 0.155 0.000 2.464 157 G HA2 0.053 4.026 3.960 0.021 0.000 0.217 157 G HA3 0.053 4.026 3.960 0.021 0.000 0.217 157 G C 0.735 175.654 174.900 0.031 0.000 1.138 157 G CA 0.684 45.837 45.100 0.087 0.000 0.793 157 G HN 0.699 nan 8.290 nan 0.000 0.539 158 K N 0.790 121.197 120.400 0.012 0.000 2.298 158 K HA 0.453 4.785 4.320 0.021 0.000 0.280 158 K C 0.909 177.463 176.600 -0.076 0.000 1.032 158 K CA 0.538 56.775 56.287 -0.082 0.000 0.958 158 K CB 0.288 32.651 32.500 -0.229 0.000 0.978 158 K HN 0.334 nan 8.250 nan 0.000 0.472 159 G N 2.778 111.524 108.800 -0.090 0.000 2.750 159 G HA2 -0.291 3.681 3.960 0.021 0.000 0.228 159 G HA3 -0.291 3.681 3.960 0.021 0.000 0.228 159 G C -0.566 174.316 174.900 -0.029 0.000 1.367 159 G CA -0.524 44.535 45.100 -0.069 0.000 0.871 159 G HN 0.755 nan 8.290 nan 0.000 0.560 160 N N 1.006 119.689 118.700 -0.029 0.000 2.454 160 N HA 0.461 5.214 4.740 0.021 0.000 0.254 160 N C 0.342 175.861 175.510 0.015 0.000 1.228 160 N CA 0.765 53.805 53.050 -0.017 0.000 0.900 160 N CB 0.265 38.735 38.487 -0.028 0.000 1.089 160 N HN 1.102 nan 8.380 nan 0.000 0.449 161 N N 0.993 119.708 118.700 0.025 0.000 2.927 161 N HA 0.157 4.910 4.740 0.021 0.000 0.248 161 N C 0.023 175.561 175.510 0.045 0.000 1.443 161 N CA -0.798 52.302 53.050 0.083 0.000 0.870 161 N CB 0.081 38.662 38.487 0.156 0.000 1.444 161 N HN 0.250 nan 8.380 nan 0.000 0.519 162 F N 1.072 120.975 119.950 -0.077 0.000 2.025 162 F HA -0.080 4.462 4.527 0.024 0.000 0.297 162 F C 2.316 177.978 175.800 -0.230 0.000 1.132 162 F CA 2.907 60.785 58.000 -0.204 0.000 1.191 162 F CB -0.865 37.960 39.000 -0.291 0.000 0.963 162 F HN 0.716 nan 8.300 nan 0.000 0.481 163 A N 0.216 122.876 122.820 -0.268 0.000 1.915 163 A HA -0.331 4.002 4.320 0.021 0.000 0.220 163 A C 2.307 179.737 177.584 -0.257 0.000 1.198 163 A CA 2.447 54.292 52.037 -0.321 0.000 0.647 163 A CB -1.058 17.885 19.000 -0.095 0.000 0.825 163 A HN 0.550 nan 8.150 nan 0.000 0.456 164 K N -1.204 119.108 120.400 -0.147 0.000 1.991 164 K HA -0.160 4.173 4.320 0.021 0.000 0.212 164 K C 2.406 178.932 176.600 -0.124 0.000 1.049 164 K CA 2.133 58.365 56.287 -0.090 0.000 0.932 164 K CB -0.513 31.957 32.500 -0.049 0.000 0.717 164 K HN 0.765 nan 8.250 nan 0.000 0.441 165 T N -0.316 114.136 114.554 -0.169 0.000 2.803 165 T HA -0.155 4.207 4.350 0.021 0.000 0.269 165 T C 1.895 176.482 174.700 -0.189 0.000 1.052 165 T CA 1.124 63.128 62.100 -0.159 0.000 1.136 165 T CB -0.084 68.691 68.868 -0.155 0.000 0.864 165 T HN -0.005 nan 8.240 nan 0.000 0.467 166 M N 0.771 120.173 119.600 -0.331 0.000 2.156 166 M HA 0.237 4.730 4.480 0.021 0.000 0.264 166 M C 2.435 178.741 176.300 0.010 0.000 1.067 166 M CA 0.956 56.104 55.300 -0.253 0.000 1.131 166 M CB -1.310 30.937 32.600 -0.589 0.000 1.368 166 M HN 0.302 nan 8.290 nan 0.000 0.416 167 L N -0.673 120.552 121.223 0.002 0.000 2.017 167 L HA -0.228 4.125 4.340 0.021 0.000 0.208 167 L C 2.775 179.680 176.870 0.058 0.000 1.073 167 L CA 1.275 56.188 54.840 0.121 0.000 0.745 167 L CB -0.567 41.560 42.059 0.113 0.000 0.894 167 L HN 0.299 nan 8.230 nan 0.000 0.432 168 R N 0.026 120.530 120.500 0.008 0.000 2.117 168 R HA -0.197 4.156 4.340 0.021 0.000 0.243 168 R C 2.276 178.566 176.300 -0.017 0.000 1.143 168 R CA 1.388 57.483 56.100 -0.009 0.000 0.968 168 R CB -0.171 30.113 30.300 -0.027 0.000 0.863 168 R HN 0.342 nan 8.270 nan 0.000 0.444 169 L N -0.499 120.712 121.223 -0.020 0.000 2.023 169 L HA -0.097 4.256 4.340 0.021 0.000 0.205 169 L C 2.595 179.443 176.870 -0.037 0.000 1.073 169 L CA 1.222 56.047 54.840 -0.025 0.000 0.745 169 L CB -0.539 41.508 42.059 -0.021 0.000 0.900 169 L HN 0.256 nan 8.230 nan 0.000 0.435 170 A N -0.109 122.692 122.820 -0.032 0.000 2.084 170 A HA -0.232 4.100 4.320 0.021 0.000 0.221 170 A C 2.248 179.777 177.584 -0.091 0.000 1.161 170 A CA 1.734 53.698 52.037 -0.123 0.000 0.653 170 A CB -0.346 18.562 19.000 -0.154 0.000 0.802 170 A HN 0.389 nan 8.150 nan 0.000 0.457 171 K N -0.874 119.501 120.400 -0.043 0.000 2.067 171 K HA -0.070 4.262 4.320 0.021 0.000 0.203 171 K C 2.135 178.710 176.600 -0.041 0.000 1.048 171 K CA 1.148 57.412 56.287 -0.038 0.000 0.954 171 K CB -0.136 32.353 32.500 -0.019 0.000 0.737 171 K HN 0.683 nan 8.250 nan 0.000 0.444 172 E N 1.199 121.377 120.200 -0.036 0.000 2.208 172 E HA -0.087 4.276 4.350 0.021 0.000 0.193 172 E C 0.452 177.028 176.600 -0.040 0.000 0.988 172 E CA 0.571 56.950 56.400 -0.034 0.000 0.828 172 E CB 0.446 30.129 29.700 -0.028 0.000 0.763 172 E HN 0.100 nan 8.360 nan 0.000 0.478 173 R N -0.542 119.928 120.500 -0.051 0.000 2.902 173 R HA 0.213 4.566 4.340 0.021 0.000 0.258 173 R C 0.978 177.235 176.300 -0.072 0.000 1.071 173 R CA -0.491 55.577 56.100 -0.054 0.000 1.024 173 R CB 1.275 31.547 30.300 -0.047 0.000 1.184 173 R HN 0.088 nan 8.270 nan 0.000 0.492 174 Q N -0.445 119.318 119.800 -0.061 0.000 2.462 174 Q HA 0.172 4.524 4.340 0.021 0.000 0.224 174 Q C -0.010 175.951 176.000 -0.066 0.000 0.911 174 Q CA 0.766 56.531 55.803 -0.064 0.000 0.925 174 Q CB 0.711 29.423 28.738 -0.044 0.000 1.063 174 Q HN 0.402 nan 8.270 nan 0.000 0.572 175 T N 2.052 116.578 114.554 -0.047 0.000 2.840 175 T HA 0.606 4.969 4.350 0.021 0.000 0.287 175 T C -0.671 174.020 174.700 -0.016 0.000 0.991 175 T CA -0.386 61.695 62.100 -0.031 0.000 0.964 175 T CB 1.449 70.311 68.868 -0.009 0.000 0.954 175 T HN 0.010 nan 8.240 nan 0.000 0.438 176 L N 2.659 123.876 121.223 -0.010 0.000 2.334 176 L HA 0.773 5.125 4.340 0.021 0.000 0.270 176 L C 0.006 176.935 176.870 0.098 0.000 1.018 176 L CA -0.754 54.108 54.840 0.037 0.000 0.811 176 L CB 1.875 43.948 42.059 0.025 0.000 1.271 176 L HN 0.739 nan 8.230 nan 0.000 0.443 177 S N 1.593 117.375 115.700 0.136 0.000 2.779 177 S HA 0.676 5.159 4.470 0.021 0.000 0.293 177 S C -1.052 173.656 174.600 0.180 0.000 1.150 177 S CA -0.702 57.602 58.200 0.172 0.000 1.057 177 S CB 1.637 64.947 63.200 0.184 0.000 1.021 177 S HN 0.377 nan 8.310 nan 0.000 0.485 178 V N 4.449 124.448 119.914 0.142 0.000 2.971 178 V HA 0.567 4.700 4.120 0.021 0.000 0.309 178 V C -0.575 175.532 176.094 0.022 0.000 1.130 178 V CA -1.346 60.980 62.300 0.043 0.000 0.964 178 V CB 1.839 33.761 31.823 0.165 0.000 1.029 178 V HN 1.026 nan 8.190 nan 0.000 0.427 179 I N 4.625 125.129 120.570 -0.108 0.000 2.845 179 I HA 0.060 4.243 4.170 0.021 0.000 0.296 179 I C 1.026 177.182 176.117 0.065 0.000 1.216 179 I CA 0.653 61.924 61.300 -0.049 0.000 1.438 179 I CB 0.288 38.248 38.000 -0.066 0.000 1.342 179 I HN 0.699 nan 8.210 nan 0.000 0.577 180 N N 2.858 121.560 118.700 0.003 0.000 2.170 180 N HA 0.010 4.762 4.740 0.021 0.000 0.222 180 N C 0.336 175.795 175.510 -0.085 0.000 1.218 180 N CA 0.042 53.064 53.050 -0.047 0.000 0.889 180 N CB 0.227 38.633 38.487 -0.135 0.000 1.083 180 N HN 0.698 nan 8.380 nan 0.000 0.520 181 D N -1.622 118.790 120.400 0.021 0.000 2.479 181 D HA 0.059 4.712 4.640 0.021 0.000 0.216 181 D C -0.076 176.383 176.300 0.265 0.000 1.110 181 D CA 0.220 54.312 54.000 0.154 0.000 0.841 181 D CB -0.192 40.713 40.800 0.174 0.000 1.040 181 D HN 0.073 nan 8.370 nan 0.000 0.505 182 Q N 0.309 120.236 119.800 0.211 0.000 2.314 182 Q HA 0.302 4.655 4.340 0.021 0.000 0.257 182 Q C -1.118 175.033 176.000 0.251 0.000 0.975 182 Q CA -0.389 55.613 55.803 0.331 0.000 0.933 182 Q CB 0.841 29.843 28.738 0.441 0.000 1.195 182 Q HN 0.210 nan 8.270 nan 0.000 0.426 183 Y N 0.837 121.218 120.300 0.135 0.000 2.361 183 Y HA 0.725 5.289 4.550 0.022 0.000 0.332 183 Y C 0.888 176.610 175.900 -0.297 0.000 1.101 183 Y CA -0.181 57.897 58.100 -0.037 0.000 1.137 183 Y CB 1.997 40.414 38.460 -0.072 0.000 1.207 183 Y HN 0.730 nan 8.280 nan 0.000 0.463 184 G N 0.003 108.391 108.800 -0.686 0.000 2.427 184 G HA2 0.589 4.561 3.960 0.021 0.000 0.306 184 G HA3 0.589 4.561 3.960 0.021 0.000 0.306 184 G C -2.067 172.068 174.900 -1.274 0.000 1.280 184 G CA -0.386 43.874 45.100 -1.401 0.000 0.837 184 G HN 0.745 nan 8.290 nan 0.000 0.482 185 A N 0.617 122.713 122.820 -1.206 0.000 2.466 185 A HA 0.794 5.127 4.320 0.021 0.000 0.291 185 A C -2.837 174.441 177.584 -0.510 0.000 1.234 185 A CA -1.341 50.243 52.037 -0.754 0.000 0.752 185 A CB 1.322 20.094 19.000 -0.381 0.000 1.153 185 A HN 0.294 nan 8.150 nan 0.000 0.458 186 P HA 0.096 nan 4.420 nan 0.000 0.260 186 P C -0.196 177.241 177.300 0.228 0.000 1.185 186 P CA 1.072 64.166 63.100 -0.009 0.000 0.763 186 P CB 0.538 32.004 31.700 -0.391 0.000 0.776 187 T N 3.127 117.828 114.554 0.245 0.000 2.786 187 T HA 0.493 4.856 4.350 0.021 0.000 0.283 187 T C 0.552 175.098 174.700 -0.258 0.000 0.992 187 T CA -0.528 61.615 62.100 0.071 0.000 0.954 187 T CB 1.290 70.156 68.868 -0.005 0.000 0.934 187 T HN 0.330 nan 8.240 nan 0.000 0.440 188 G N 1.115 109.665 108.800 -0.416 0.000 2.432 188 G HA2 0.458 4.430 3.960 0.021 0.000 0.257 188 G HA3 0.458 4.430 3.960 0.021 0.000 0.257 188 G C 1.126 175.762 174.900 -0.439 0.000 1.238 188 G CA -0.281 44.301 45.100 -0.863 0.000 0.838 188 G HN 0.874 nan 8.290 nan 0.000 0.547 189 A N 1.713 124.285 122.820 -0.412 0.000 1.978 189 A HA -0.096 4.237 4.320 0.021 0.000 0.220 189 A C 2.036 179.532 177.584 -0.148 0.000 1.170 189 A CA 2.004 53.908 52.037 -0.222 0.000 0.636 189 A CB -0.333 18.581 19.000 -0.143 0.000 0.810 189 A HN 0.775 nan 8.150 nan 0.000 0.448 190 E N -0.898 119.225 120.200 -0.128 0.000 2.017 190 E HA -0.208 4.155 4.350 0.021 0.000 0.193 190 E C 1.987 178.545 176.600 -0.071 0.000 0.997 190 E CA 1.327 57.688 56.400 -0.066 0.000 0.804 190 E CB -0.315 29.369 29.700 -0.027 0.000 0.757 190 E HN 0.495 nan 8.360 nan 0.000 0.448 191 L N 1.154 122.327 121.223 -0.083 0.000 2.013 191 L HA -0.212 4.141 4.340 0.021 0.000 0.212 191 L C 2.159 178.968 176.870 -0.103 0.000 1.073 191 L CA 1.564 56.359 54.840 -0.074 0.000 0.753 191 L CB -0.391 41.624 42.059 -0.073 0.000 0.890 191 L HN 0.130 nan 8.230 nan 0.000 0.432 192 L N -0.856 120.289 121.223 -0.130 0.000 2.042 192 L HA -0.218 4.135 4.340 0.021 0.000 0.210 192 L C 2.649 179.479 176.870 -0.067 0.000 1.076 192 L CA 1.398 56.164 54.840 -0.123 0.000 0.749 192 L CB -0.897 41.082 42.059 -0.133 0.000 0.893 192 L HN 0.385 nan 8.230 nan 0.000 0.432 193 A N -0.460 122.319 122.820 -0.068 0.000 1.898 193 A HA -0.210 4.123 4.320 0.021 0.000 0.216 193 A C 1.962 179.520 177.584 -0.043 0.000 1.181 193 A CA 1.869 53.883 52.037 -0.038 0.000 0.620 193 A CB -0.486 18.477 19.000 -0.062 0.000 0.819 193 A HN 0.348 nan 8.150 nan 0.000 0.442 194 D N -0.364 120.011 120.400 -0.042 0.000 2.097 194 D HA -0.117 4.536 4.640 0.021 0.000 0.197 194 D C 2.048 178.371 176.300 0.039 0.000 0.984 194 D CA 1.425 55.417 54.000 -0.013 0.000 0.826 194 D CB -0.672 40.143 40.800 0.025 0.000 0.973 194 D HN 0.424 nan 8.370 nan 0.000 0.460 195 C N 0.641 119.949 119.300 0.013 0.000 2.413 195 C HA -0.101 4.372 4.460 0.021 0.000 0.277 195 C C 2.825 177.778 174.990 -0.062 0.000 1.265 195 C CA 1.025 60.055 59.018 0.020 0.000 1.752 195 C CB -0.994 26.657 27.740 -0.148 0.000 1.998 195 C HN 0.409 nan 8.230 nan 0.000 0.489 196 T N 1.134 115.632 114.554 -0.093 0.000 2.708 196 T HA -0.128 4.234 4.350 0.021 0.000 0.266 196 T C 2.168 176.833 174.700 -0.058 0.000 1.037 196 T CA 1.685 63.773 62.100 -0.020 0.000 1.146 196 T CB -0.458 68.497 68.868 0.146 0.000 0.865 196 T HN 0.647 nan 8.240 nan 0.000 0.435 197 A N 1.781 124.535 122.820 -0.109 0.000 1.892 197 A HA -0.242 4.090 4.320 0.021 0.000 0.218 197 A C 2.109 179.536 177.584 -0.261 0.000 1.188 197 A CA 1.773 53.687 52.037 -0.204 0.000 0.631 197 A CB -0.936 17.891 19.000 -0.288 0.000 0.822 197 A HN 0.604 nan 8.150 nan 0.000 0.447 198 H N -0.721 118.287 119.070 -0.103 0.000 2.357 198 H HA 0.021 4.589 4.556 0.021 0.000 0.301 198 H C 2.560 177.773 175.328 -0.192 0.000 1.082 198 H CA 1.346 57.325 56.048 -0.116 0.000 1.342 198 H CB -0.552 29.154 29.762 -0.093 0.000 1.389 198 H HN 0.545 nan 8.280 nan 0.000 0.511 199 A N 1.136 123.820 122.820 -0.227 0.000 1.972 199 A HA -0.113 4.219 4.320 0.021 0.000 0.219 199 A C 2.606 180.021 177.584 -0.282 0.000 1.169 199 A CA 1.001 52.691 52.037 -0.579 0.000 0.635 199 A CB -0.759 17.718 19.000 -0.871 0.000 0.810 199 A HN 0.274 nan 8.150 nan 0.000 0.446 200 I N -0.947 119.497 120.570 -0.209 0.000 2.252 200 I HA -0.249 3.933 4.170 0.021 0.000 0.245 200 I C 2.738 178.718 176.117 -0.228 0.000 1.102 200 I CA 1.212 62.365 61.300 -0.246 0.000 1.385 200 I CB -0.234 37.662 38.000 -0.173 0.000 1.064 200 I HN 0.296 nan 8.210 nan 0.000 0.414 201 R N -0.119 120.298 120.500 -0.139 0.000 2.115 201 R HA -0.104 4.249 4.340 0.021 0.000 0.230 201 R C 2.227 178.494 176.300 -0.056 0.000 1.111 201 R CA 1.111 57.158 56.100 -0.088 0.000 0.976 201 R CB -0.377 29.895 30.300 -0.047 0.000 0.870 201 R HN 0.246 nan 8.270 nan 0.000 0.445 202 V N 1.057 120.961 119.914 -0.017 0.000 2.283 202 V HA -0.208 3.925 4.120 0.021 0.000 0.243 202 V C 2.516 178.599 176.094 -0.017 0.000 1.039 202 V CA 1.885 64.207 62.300 0.037 0.000 1.016 202 V CB -0.784 31.155 31.823 0.193 0.000 0.650 202 V HN 0.369 nan 8.190 nan 0.000 0.449 203 A N -0.088 122.672 122.820 -0.100 0.000 1.903 203 A HA -0.264 4.069 4.320 0.021 0.000 0.219 203 A C 2.246 179.664 177.584 -0.277 0.000 1.191 203 A CA 2.291 54.121 52.037 -0.344 0.000 0.638 203 A CB -0.759 17.633 19.000 -1.013 0.000 0.823 203 A HN 0.499 nan 8.150 nan 0.000 0.451 204 L N -0.392 120.658 121.223 -0.289 0.000 2.043 204 L HA -0.247 4.106 4.340 0.021 0.000 0.212 204 L C 2.228 179.126 176.870 0.047 0.000 1.075 204 L CA 1.596 56.394 54.840 -0.070 0.000 0.752 204 L CB -0.568 41.444 42.059 -0.079 0.000 0.891 204 L HN 0.463 nan 8.230 nan 0.000 0.432 205 N N -0.253 118.456 118.700 0.016 0.000 2.354 205 N HA -0.044 4.709 4.740 0.021 0.000 0.179 205 N C 0.399 175.941 175.510 0.053 0.000 1.021 205 N CA 0.963 54.034 53.050 0.035 0.000 0.887 205 N CB 0.203 38.699 38.487 0.015 0.000 0.974 205 N HN 0.291 nan 8.380 nan 0.000 0.437 206 K N 0.603 121.039 120.400 0.060 0.000 2.687 206 K HA 0.257 4.590 4.320 0.021 0.000 0.197 206 K C -2.009 174.673 176.600 0.136 0.000 1.049 206 K CA -1.530 54.797 56.287 0.066 0.000 1.030 206 K CB 2.248 34.759 32.500 0.018 0.000 1.261 206 K HN -0.178 nan 8.250 nan 0.000 0.565 207 P HA -0.219 nan 4.420 nan 0.000 0.217 207 P C 0.369 177.803 177.300 0.223 0.000 1.148 207 P CA 1.298 64.589 63.100 0.319 0.000 0.834 207 P CB 0.334 32.149 31.700 0.190 0.000 0.783 208 E N -0.539 119.729 120.200 0.113 0.000 2.284 208 E HA -0.161 4.202 4.350 0.021 0.000 0.200 208 E C 1.700 178.344 176.600 0.074 0.000 1.008 208 E CA 1.337 57.776 56.400 0.064 0.000 0.829 208 E CB -1.058 28.657 29.700 0.025 0.000 0.744 208 E HN 0.289 nan 8.360 nan 0.000 0.491 209 V N -1.969 118.007 119.914 0.104 0.000 3.510 209 V HA 0.245 4.377 4.120 0.021 0.000 0.270 209 V C 0.966 177.240 176.094 0.300 0.000 1.201 209 V CA 0.140 62.506 62.300 0.110 0.000 1.166 209 V CB -1.077 30.694 31.823 -0.086 0.000 0.825 209 V HN 0.149 nan 8.190 nan 0.000 0.484 210 A N 0.337 123.334 122.820 0.293 0.000 2.483 210 A HA 0.637 4.969 4.320 0.021 0.000 0.238 210 A C 0.923 178.564 177.584 0.094 0.000 1.070 210 A CA 0.912 53.106 52.037 0.262 0.000 0.770 210 A CB -0.456 18.568 19.000 0.040 0.000 1.008 210 A HN 1.845 nan 8.150 nan 0.000 0.497 211 G N -0.609 108.228 108.800 0.061 0.000 2.334 211 G HA2 0.447 4.419 3.960 0.021 0.000 0.249 211 G HA3 0.447 4.419 3.960 0.021 0.000 0.249 211 G C -1.384 173.640 174.900 0.207 0.000 1.327 211 G CA -0.172 44.974 45.100 0.077 0.000 0.979 211 G HN 1.854 nan 8.290 nan 0.000 0.471 212 L N 0.085 121.275 121.223 -0.055 0.000 2.322 212 L HA 0.916 5.269 4.340 0.021 0.000 0.281 212 L C -1.498 175.244 176.870 -0.214 0.000 1.014 212 L CA -1.029 53.818 54.840 0.011 0.000 0.815 212 L CB 1.362 43.439 42.059 0.029 0.000 1.247 212 L HN 0.627 nan 8.230 nan 0.000 0.421 213 Y N 2.557 123.055 120.300 0.330 0.000 2.492 213 Y HA 0.453 5.016 4.550 0.021 0.000 0.346 213 Y C -0.446 175.734 175.900 0.467 0.000 0.997 213 Y CA -0.610 57.744 58.100 0.424 0.000 1.025 213 Y CB 1.766 40.660 38.460 0.725 0.000 1.263 213 Y HN 0.571 nan 8.280 nan 0.000 0.454 214 H N 3.219 122.537 119.070 0.413 0.000 2.580 214 H HA 0.466 5.035 4.556 0.021 0.000 0.322 214 H C -1.143 174.275 175.328 0.150 0.000 1.082 214 H CA -0.665 55.541 56.048 0.263 0.000 1.383 214 H CB 1.423 31.311 29.762 0.211 0.000 1.450 214 H HN 0.322 nan 8.280 nan 0.000 0.505 215 L N 5.818 127.124 121.223 0.139 0.000 2.573 215 L HA 0.314 4.667 4.340 0.021 0.000 0.260 215 L C -1.302 175.502 176.870 -0.110 0.000 0.997 215 L CA -0.602 54.148 54.840 -0.149 0.000 0.890 215 L CB 0.911 42.700 42.059 -0.450 0.000 1.179 215 L HN 0.461 nan 8.230 nan 0.000 0.439 216 V N 1.724 121.585 119.914 -0.089 0.000 3.120 216 V HA 0.981 5.113 4.120 0.021 0.000 0.303 216 V C 0.329 176.395 176.094 -0.045 0.000 1.238 216 V CA -0.546 61.713 62.300 -0.068 0.000 1.008 216 V CB 1.117 32.896 31.823 -0.073 0.000 1.064 216 V HN 0.957 nan 8.190 nan 0.000 0.434 217 A N 1.680 124.490 122.820 -0.017 0.000 2.547 217 A HA 0.624 4.956 4.320 0.021 0.000 0.233 217 A C 0.992 178.605 177.584 0.048 0.000 1.067 217 A CA 0.689 52.749 52.037 0.038 0.000 0.763 217 A CB -0.333 18.738 19.000 0.118 0.000 1.007 217 A HN 2.306 nan 8.150 nan 0.000 0.506 218 G N -0.724 108.116 108.800 0.067 0.000 2.651 218 G HA2 0.616 4.589 3.960 0.021 0.000 0.260 218 G HA3 0.616 4.589 3.960 0.021 0.000 0.260 218 G C 0.697 175.680 174.900 0.139 0.000 1.216 218 G CA 0.467 45.607 45.100 0.067 0.000 0.913 218 G HN 2.388 nan 8.290 nan 0.000 0.535 219 G N -1.815 107.050 108.800 0.109 0.000 2.728 219 G HA2 0.360 4.333 3.960 0.021 0.000 0.294 219 G HA3 0.360 4.333 3.960 0.021 0.000 0.294 219 G C -0.057 174.894 174.900 0.086 0.000 1.342 219 G CA 0.572 45.776 45.100 0.175 0.000 0.866 219 G HN 2.109 nan 8.290 nan 0.000 0.534 220 T N -1.733 112.881 114.554 0.101 0.000 3.097 220 T HA 0.784 5.147 4.350 0.021 0.000 0.332 220 T C -0.436 174.220 174.700 -0.074 0.000 1.269 220 T CA 1.264 63.313 62.100 -0.084 0.000 1.076 220 T CB 1.763 70.609 68.868 -0.035 0.000 1.209 220 T HN 2.335 nan 8.240 nan 0.000 0.474 221 T N 1.492 115.847 114.554 -0.332 0.000 2.711 221 T HA 0.782 5.145 4.350 0.021 0.000 0.302 221 T C -0.989 173.489 174.700 -0.369 0.000 1.373 221 T CA 0.151 62.063 62.100 -0.313 0.000 1.000 221 T CB 1.395 69.959 68.868 -0.506 0.000 1.483 221 T HN 1.206 nan 8.240 nan 0.000 0.499 222 T N -1.177 113.206 114.554 -0.285 0.000 2.930 222 T HA 0.469 4.832 4.350 0.021 0.000 0.290 222 T C 0.658 175.265 174.700 -0.154 0.000 1.052 222 T CA -0.717 61.224 62.100 -0.264 0.000 1.017 222 T CB 1.161 69.849 68.868 -0.302 0.000 1.137 222 T HN 0.785 nan 8.240 nan 0.000 0.511 223 W N -0.368 120.880 121.300 -0.087 0.000 2.331 223 W HA -0.118 4.553 4.660 0.019 0.000 0.291 223 W C 2.617 179.161 176.519 0.042 0.000 1.214 223 W CA 1.311 58.526 57.345 -0.217 0.000 1.228 223 W CB -0.446 28.772 29.460 -0.403 0.000 1.135 223 W HN 0.867 nan 8.180 nan 0.000 0.537 224 H N 0.623 119.790 119.070 0.162 0.000 2.284 224 H HA -0.137 4.432 4.556 0.022 0.000 0.304 224 H C 1.357 176.784 175.328 0.164 0.000 1.069 224 H CA 2.178 58.319 56.048 0.154 0.000 1.327 224 H CB -0.232 29.583 29.762 0.088 0.000 1.387 224 H HN -0.010 nan 8.280 nan 0.000 0.498 225 D N -0.040 120.431 120.400 0.119 0.000 2.116 225 D HA -0.203 4.450 4.640 0.021 0.000 0.193 225 D C 2.141 178.555 176.300 0.190 0.000 0.998 225 D CA 1.392 55.454 54.000 0.104 0.000 0.836 225 D CB -0.747 40.133 40.800 0.134 0.000 0.951 225 D HN 0.456 nan 8.370 nan 0.000 0.449 226 Y N 0.818 121.137 120.300 0.031 0.000 2.040 226 Y HA -0.372 4.190 4.550 0.020 0.000 0.275 226 Y C 2.351 178.324 175.900 0.122 0.000 1.171 226 Y CA 1.378 59.528 58.100 0.083 0.000 1.123 226 Y CB -0.067 38.334 38.460 -0.097 0.000 0.963 226 Y HN 0.023 nan 8.280 nan 0.000 0.493 227 A N -0.049 122.893 122.820 0.202 0.000 1.969 227 A HA -0.118 4.215 4.320 0.021 0.000 0.218 227 A C 2.283 179.556 177.584 -0.517 0.000 1.169 227 A CA 1.376 53.246 52.037 -0.278 0.000 0.635 227 A CB -1.183 17.714 19.000 -0.170 0.000 0.810 227 A HN 0.615 nan 8.150 nan 0.000 0.445 228 A N -0.167 122.567 122.820 -0.142 0.000 1.908 228 A HA -0.115 4.218 4.320 0.021 0.000 0.218 228 A C 2.200 179.797 177.584 0.022 0.000 1.181 228 A CA 1.608 53.642 52.037 -0.004 0.000 0.627 228 A CB -0.596 18.383 19.000 -0.035 0.000 0.818 228 A HN 0.665 nan 8.150 nan 0.000 0.445 229 L N -0.420 120.839 121.223 0.059 0.000 2.109 229 L HA -0.084 4.268 4.340 0.021 0.000 0.207 229 L C 2.293 179.196 176.870 0.054 0.000 1.086 229 L CA 1.132 56.028 54.840 0.094 0.000 0.760 229 L CB -0.126 42.036 42.059 0.172 0.000 0.910 229 L HN 0.188 nan 8.230 nan 0.000 0.437 230 V N -0.104 119.783 119.914 -0.044 0.000 2.343 230 V HA -0.301 3.832 4.120 0.021 0.000 0.247 230 V C 2.189 178.260 176.094 -0.039 0.000 1.051 230 V CA 2.208 64.449 62.300 -0.097 0.000 1.036 230 V CB -0.749 30.923 31.823 -0.253 0.000 0.654 230 V HN 0.402 nan 8.190 nan 0.000 0.451 231 F N 0.320 120.317 119.950 0.078 0.000 2.146 231 F HA -0.159 4.378 4.527 0.017 0.000 0.298 231 F C 2.561 178.388 175.800 0.046 0.000 1.096 231 F CA 1.452 59.479 58.000 0.044 0.000 1.275 231 F CB -0.431 38.578 39.000 0.014 0.000 1.008 231 F HN 0.253 nan 8.300 nan 0.000 0.480 232 D N 0.932 121.456 120.400 0.207 0.000 2.087 232 D HA -0.201 4.452 4.640 0.021 0.000 0.192 232 D C 1.826 178.194 176.300 0.114 0.000 0.993 232 D CA 1.607 55.687 54.000 0.133 0.000 0.828 232 D CB -0.107 40.752 40.800 0.098 0.000 0.968 232 D HN 0.236 nan 8.370 nan 0.000 0.448 233 E N 0.714 120.992 120.200 0.130 0.000 2.110 233 E HA -0.151 4.211 4.350 0.021 0.000 0.193 233 E C 2.189 178.900 176.600 0.184 0.000 0.988 233 E CA 0.918 57.416 56.400 0.164 0.000 0.804 233 E CB -0.448 29.376 29.700 0.206 0.000 0.745 233 E HN 0.429 nan 8.360 nan 0.000 0.458 234 A N 1.868 124.803 122.820 0.192 0.000 1.873 234 A HA -0.246 4.086 4.320 0.021 0.000 0.218 234 A C 2.233 179.749 177.584 -0.114 0.000 1.193 234 A CA 1.762 53.771 52.037 -0.048 0.000 0.629 234 A CB -0.539 18.510 19.000 0.081 0.000 0.826 234 A HN 0.129 nan 8.150 nan 0.000 0.447 235 R N -0.392 120.106 120.500 -0.002 0.000 2.082 235 R HA -0.136 4.217 4.340 0.021 0.000 0.234 235 R C 2.232 178.512 176.300 -0.032 0.000 1.136 235 R CA 1.804 57.892 56.100 -0.021 0.000 0.935 235 R CB -0.388 29.922 30.300 0.016 0.000 0.842 235 R HN 0.514 nan 8.270 nan 0.000 0.430 236 K N 0.157 120.557 120.400 0.000 0.000 2.218 236 K HA -0.142 4.191 4.320 0.021 0.000 0.205 236 K C 1.802 178.391 176.600 -0.017 0.000 1.046 236 K CA 1.395 57.684 56.287 0.003 0.000 0.933 236 K CB -0.069 32.449 32.500 0.031 0.000 0.728 236 K HN 0.205 nan 8.250 nan 0.000 0.454 237 A N 0.112 122.894 122.820 -0.063 0.000 2.218 237 A HA 0.217 4.550 4.320 0.021 0.000 0.209 237 A C 1.395 178.892 177.584 -0.144 0.000 1.168 237 A CA 0.709 52.680 52.037 -0.111 0.000 0.804 237 A CB -0.111 18.737 19.000 -0.254 0.000 0.834 237 A HN 0.377 nan 8.150 nan 0.000 0.482 238 G N -0.713 108.010 108.800 -0.129 0.000 2.132 238 G HA2 -0.175 3.797 3.960 0.021 0.000 0.234 238 G HA3 -0.175 3.797 3.960 0.021 0.000 0.234 238 G C -0.073 174.740 174.900 -0.145 0.000 0.989 238 G CA 0.076 45.111 45.100 -0.108 0.000 0.676 238 G HN 0.277 nan 8.290 nan 0.000 0.522 239 I N 2.120 122.556 120.570 -0.223 0.000 2.575 239 I HA 0.350 4.533 4.170 0.021 0.000 0.285 239 I C 1.429 177.474 176.117 -0.120 0.000 1.085 239 I CA -0.116 61.059 61.300 -0.208 0.000 1.403 239 I CB 0.408 38.227 38.000 -0.301 0.000 1.409 239 I HN 0.349 nan 8.210 nan 0.000 0.557 240 T N 5.209 119.712 114.554 -0.086 0.000 2.909 240 T HA 0.751 5.114 4.350 0.021 0.000 0.286 240 T C -0.292 174.372 174.700 -0.061 0.000 1.002 240 T CA -0.800 61.262 62.100 -0.064 0.000 1.074 240 T CB 1.401 70.238 68.868 -0.051 0.000 0.984 240 T HN 0.359 nan 8.240 nan 0.000 0.495 241 L N 1.724 122.910 121.223 -0.062 0.000 2.410 241 L HA 0.604 4.957 4.340 0.021 0.000 0.270 241 L C 1.196 178.017 176.870 -0.082 0.000 0.983 241 L CA -1.404 53.390 54.840 -0.076 0.000 0.822 241 L CB 1.929 43.927 42.059 -0.102 0.000 1.285 241 L HN 0.894 nan 8.230 nan 0.000 0.409 242 A N 3.392 126.163 122.820 -0.081 0.000 2.167 242 A HA 0.058 4.391 4.320 0.021 0.000 0.214 242 A C 0.807 178.331 177.584 -0.100 0.000 1.151 242 A CA 0.263 52.255 52.037 -0.076 0.000 0.735 242 A CB -0.118 18.845 19.000 -0.061 0.000 0.802 242 A HN 0.640 nan 8.150 nan 0.000 0.467 243 L N 0.810 121.943 121.223 -0.151 0.000 2.490 243 L HA 0.192 4.545 4.340 0.021 0.000 0.274 243 L C 1.229 178.002 176.870 -0.161 0.000 1.201 243 L CA 1.058 55.777 54.840 -0.202 0.000 0.869 243 L CB 0.999 42.820 42.059 -0.396 0.000 1.123 243 L HN 0.428 nan 8.230 nan 0.000 0.484 244 T N -0.544 113.937 114.554 -0.122 0.000 3.098 244 T HA 0.156 4.519 4.350 0.021 0.000 0.256 244 T C 0.364 175.031 174.700 -0.055 0.000 0.921 244 T CA -0.188 61.864 62.100 -0.080 0.000 0.916 244 T CB -0.072 68.765 68.868 -0.052 0.000 1.246 244 T HN 0.543 nan 8.240 nan 0.000 0.511 245 E N 1.424 121.596 120.200 -0.048 0.000 2.121 245 E HA 0.527 4.890 4.350 0.021 0.000 0.255 245 E C -1.188 175.415 176.600 0.006 0.000 0.906 245 E CA -0.718 55.675 56.400 -0.010 0.000 0.745 245 E CB 0.674 30.373 29.700 -0.001 0.000 1.155 245 E HN 0.375 nan 8.360 nan 0.000 0.424 246 L N 5.164 126.409 121.223 0.036 0.000 2.268 246 L HA 0.409 4.762 4.340 0.021 0.000 0.289 246 L C -1.164 175.825 176.870 0.199 0.000 1.064 246 L CA -0.055 54.852 54.840 0.110 0.000 0.824 246 L CB 0.323 42.462 42.059 0.134 0.000 1.202 246 L HN 0.405 nan 8.230 nan 0.000 0.433 247 N N 4.618 123.427 118.700 0.180 0.000 2.400 247 N HA 0.529 5.282 4.740 0.021 0.000 0.288 247 N C -0.497 175.086 175.510 0.122 0.000 1.024 247 N CA -0.389 52.748 53.050 0.144 0.000 0.894 247 N CB 1.985 40.523 38.487 0.085 0.000 1.173 247 N HN 0.706 nan 8.380 nan 0.000 0.487 248 A N 1.534 124.297 122.820 -0.095 0.000 2.351 248 A HA 0.536 4.869 4.320 0.021 0.000 0.257 248 A C 0.072 177.597 177.584 -0.097 0.000 1.087 248 A CA -0.325 51.519 52.037 -0.323 0.000 0.798 248 A CB 0.729 19.306 19.000 -0.705 0.000 1.033 248 A HN 0.454 nan 8.150 nan 0.000 0.488 249 V N 2.474 122.353 119.914 -0.058 0.000 3.147 249 V HA 0.632 4.765 4.120 0.021 0.000 0.306 249 V C -2.685 173.415 176.094 0.010 0.000 1.209 249 V CA -1.938 60.369 62.300 0.011 0.000 1.023 249 V CB 2.516 34.389 31.823 0.083 0.000 1.059 249 V HN 0.806 nan 8.190 nan 0.000 0.435 250 P HA 0.331 nan 4.420 nan 0.000 0.274 250 P C 0.501 177.840 177.300 0.064 0.000 1.256 250 P CA 0.074 63.209 63.100 0.057 0.000 0.795 250 P CB 0.607 32.347 31.700 0.067 0.000 1.038 251 T N -0.455 114.140 114.554 0.069 0.000 2.812 251 T HA -0.106 4.256 4.350 0.021 0.000 0.264 251 T C 1.820 176.582 174.700 0.104 0.000 1.042 251 T CA 1.948 64.089 62.100 0.068 0.000 1.140 251 T CB -0.800 68.114 68.868 0.076 0.000 0.870 251 T HN 0.554 nan 8.240 nan 0.000 0.445 252 S N 2.467 118.223 115.700 0.094 0.000 2.392 252 S HA -0.194 4.289 4.470 0.021 0.000 0.232 252 S C 2.414 177.079 174.600 0.109 0.000 1.041 252 S CA 1.168 59.421 58.200 0.088 0.000 1.026 252 S CB -0.855 62.386 63.200 0.068 0.000 0.845 252 S HN 0.537 nan 8.310 nan 0.000 0.465 253 A N 0.604 123.511 122.820 0.145 0.000 1.986 253 A HA 0.030 4.363 4.320 0.021 0.000 0.220 253 A C 0.794 178.486 177.584 0.179 0.000 1.171 253 A CA 0.825 52.960 52.037 0.163 0.000 0.640 253 A CB -0.688 18.443 19.000 0.219 0.000 0.811 253 A HN 0.666 nan 8.150 nan 0.000 0.451 254 Y N 0.071 120.372 120.300 0.002 0.000 2.353 254 Y HA 0.389 4.951 4.550 0.020 0.000 0.340 254 Y C -2.067 173.827 175.900 -0.009 0.000 0.972 254 Y CA -2.604 55.491 58.100 -0.009 0.000 1.157 254 Y CB 0.883 39.330 38.460 -0.022 0.000 1.157 254 Y HN 0.122 nan 8.280 nan 0.000 0.495 255 P HA 0.061 nan 4.420 nan 0.000 0.269 255 P C -0.521 176.817 177.300 0.064 0.000 1.217 255 P CA 0.018 63.145 63.100 0.045 0.000 0.783 255 P CB 0.739 32.438 31.700 -0.001 0.000 0.898 256 T N 0.563 115.144 114.554 0.045 0.000 4.252 256 T HA 0.271 4.634 4.350 0.021 0.000 0.395 256 T C -2.282 172.439 174.700 0.034 0.000 1.131 256 T CA -0.919 61.203 62.100 0.037 0.000 1.087 256 T CB 0.234 69.125 68.868 0.038 0.000 1.218 256 T HN 0.081 nan 8.240 nan 0.000 0.470 257 P HA 0.060 nan 4.420 nan 0.000 0.215 257 P C 0.297 177.623 177.300 0.043 0.000 1.163 257 P CA 1.121 64.241 63.100 0.034 0.000 0.894 257 P CB 0.048 31.767 31.700 0.033 0.000 0.791 258 A N -0.471 122.382 122.820 0.054 0.000 2.328 258 A HA 0.361 4.694 4.320 0.021 0.000 0.284 258 A C 0.237 177.855 177.584 0.056 0.000 1.160 258 A CA -0.284 51.796 52.037 0.071 0.000 0.818 258 A CB 0.046 19.113 19.000 0.111 0.000 1.087 258 A HN 0.081 nan 8.150 nan 0.000 0.504 259 S N 3.555 119.280 115.700 0.043 0.000 2.507 259 S HA 0.127 4.610 4.470 0.021 0.000 0.299 259 S C 0.329 174.912 174.600 -0.027 0.000 1.214 259 S CA -0.313 57.898 58.200 0.018 0.000 1.137 259 S CB -0.163 63.046 63.200 0.015 0.000 1.009 259 S HN 0.581 nan 8.310 nan 0.000 0.512 260 R N 3.212 123.696 120.500 -0.026 0.000 2.490 260 R HA 0.409 4.762 4.340 0.021 0.000 0.280 260 R C -2.406 173.847 176.300 -0.079 0.000 1.077 260 R CA -2.230 53.817 56.100 -0.088 0.000 1.065 260 R CB -0.642 29.668 30.300 0.017 0.000 1.003 260 R HN 0.369 nan 8.270 nan 0.000 0.470 261 P HA 0.255 nan 4.420 nan 0.000 0.279 261 P C 0.575 177.960 177.300 0.142 0.000 1.252 261 P CA -0.432 62.666 63.100 -0.004 0.000 0.811 261 P CB 0.838 32.517 31.700 -0.034 0.000 1.035 262 G N 0.600 109.500 108.800 0.167 0.000 2.441 262 G HA2 -0.083 3.889 3.960 0.021 0.000 0.212 262 G HA3 -0.083 3.889 3.960 0.021 0.000 0.212 262 G C 0.503 175.549 174.900 0.243 0.000 1.164 262 G CA 0.350 45.575 45.100 0.209 0.000 0.811 262 G HN 0.539 nan 8.290 nan 0.000 0.535 263 N N 0.422 119.264 118.700 0.236 0.000 2.800 263 N HA 0.306 5.058 4.740 0.021 0.000 0.240 263 N C 0.178 175.882 175.510 0.324 0.000 1.096 263 N CA -0.341 52.833 53.050 0.206 0.000 0.877 263 N CB 1.171 39.719 38.487 0.102 0.000 1.138 263 N HN -0.126 nan 8.380 nan 0.000 0.509 264 S N 1.398 117.214 115.700 0.192 0.000 2.660 264 S HA 0.201 4.683 4.470 0.021 0.000 0.227 264 S C 0.447 175.024 174.600 -0.039 0.000 0.948 264 S CA -0.330 57.946 58.200 0.127 0.000 0.948 264 S CB -0.115 63.139 63.200 0.090 0.000 0.779 264 S HN 0.449 nan 8.310 nan 0.000 0.487 265 R N 1.677 122.147 120.500 -0.050 0.000 2.421 265 R HA 0.258 4.611 4.340 0.021 0.000 0.305 265 R C -0.676 175.588 176.300 -0.060 0.000 1.039 265 R CA 0.398 56.420 56.100 -0.130 0.000 1.003 265 R CB 0.194 30.390 30.300 -0.172 0.000 0.959 265 R HN 0.259 nan 8.270 nan 0.000 0.427 266 L N 3.013 124.194 121.223 -0.070 0.000 2.333 266 L HA 0.259 4.612 4.340 0.021 0.000 0.280 266 L C 0.085 176.994 176.870 0.064 0.000 1.004 266 L CA -1.032 53.801 54.840 -0.013 0.000 0.820 266 L CB 1.637 43.634 42.059 -0.103 0.000 1.247 266 L HN 0.540 nan 8.230 nan 0.000 0.416 267 N N 1.623 120.411 118.700 0.147 0.000 2.475 267 N HA 0.037 4.790 4.740 0.021 0.000 0.267 267 N C 0.458 176.100 175.510 0.220 0.000 1.169 267 N CA 0.035 53.167 53.050 0.137 0.000 0.947 267 N CB 1.245 39.790 38.487 0.098 0.000 1.061 267 N HN 0.689 nan 8.380 nan 0.000 0.466 268 T N 0.006 114.663 114.554 0.172 0.000 3.248 268 T HA 0.205 4.568 4.350 0.021 0.000 0.271 268 T C 0.727 175.561 174.700 0.222 0.000 1.005 268 T CA -0.409 61.827 62.100 0.226 0.000 0.902 268 T CB -0.020 68.958 68.868 0.184 0.000 1.102 268 T HN 0.417 nan 8.240 nan 0.000 0.548 269 E N 1.821 122.117 120.200 0.159 0.000 2.153 269 E HA -0.145 4.218 4.350 0.021 0.000 0.194 269 E C 1.840 178.536 176.600 0.159 0.000 0.988 269 E CA 0.831 57.310 56.400 0.131 0.000 0.811 269 E CB -0.001 29.747 29.700 0.079 0.000 0.746 269 E HN 0.643 nan 8.360 nan 0.000 0.466 270 K N 0.555 121.072 120.400 0.195 0.000 1.978 270 K HA -0.175 4.158 4.320 0.021 0.000 0.214 270 K C 2.117 178.941 176.600 0.373 0.000 1.049 270 K CA 1.301 57.727 56.287 0.231 0.000 0.939 270 K CB -0.354 32.255 32.500 0.183 0.000 0.721 270 K HN 0.036 nan 8.250 nan 0.000 0.441 271 F N 2.201 122.397 119.950 0.410 0.000 2.192 271 F HA -0.248 4.292 4.527 0.022 0.000 0.301 271 F C 2.200 178.133 175.800 0.221 0.000 1.079 271 F CA 1.682 59.902 58.000 0.367 0.000 1.303 271 F CB -0.005 39.173 39.000 0.297 0.000 1.024 271 F HN 0.239 nan 8.300 nan 0.000 0.494 272 Q N -0.030 119.923 119.800 0.256 0.000 2.079 272 Q HA -0.199 4.154 4.340 0.021 0.000 0.200 272 Q C 2.198 178.194 176.000 -0.007 0.000 0.974 272 Q CA 2.031 57.907 55.803 0.121 0.000 0.840 272 Q CB -0.175 28.651 28.738 0.146 0.000 0.898 272 Q HN 0.555 nan 8.270 nan 0.000 0.430 273 R N -0.430 120.067 120.500 -0.006 0.000 2.140 273 R HA 0.112 4.465 4.340 0.021 0.000 0.213 273 R C 1.646 177.867 176.300 -0.131 0.000 1.059 273 R CA 0.825 56.896 56.100 -0.049 0.000 1.000 273 R CB -0.189 30.099 30.300 -0.020 0.000 0.910 273 R HN 0.048 nan 8.270 nan 0.000 0.455 274 N N 0.493 119.080 118.700 -0.188 0.000 2.223 274 N HA -0.055 4.698 4.740 0.021 0.000 0.185 274 N C 0.590 175.661 175.510 -0.731 0.000 1.016 274 N CA 1.196 54.001 53.050 -0.408 0.000 0.863 274 N CB 0.004 38.285 38.487 -0.343 0.000 0.983 274 N HN 0.258 nan 8.380 nan 0.000 0.429 275 F N -0.818 118.910 119.950 -0.369 0.000 2.728 275 F HA 0.224 4.764 4.527 0.022 0.000 0.314 275 F C 0.422 176.043 175.800 -0.299 0.000 1.094 275 F CA -0.379 57.362 58.000 -0.430 0.000 1.217 275 F CB 0.608 39.107 39.000 -0.836 0.000 1.056 275 F HN -0.171 nan 8.300 nan 0.000 0.577 276 D N 1.997 122.330 120.400 -0.111 0.000 2.775 276 D HA -0.171 4.482 4.640 0.021 0.000 0.235 276 D C -0.705 175.556 176.300 -0.066 0.000 1.120 276 D CA 0.595 54.552 54.000 -0.073 0.000 0.708 276 D CB -1.043 39.718 40.800 -0.065 0.000 1.084 276 D HN 0.193 nan 8.370 nan 0.000 0.434 277 L N 0.483 121.674 121.223 -0.053 0.000 2.354 277 L HA 0.531 4.884 4.340 0.021 0.000 0.264 277 L C 0.664 177.561 176.870 0.045 0.000 1.008 277 L CA -1.080 53.748 54.840 -0.021 0.000 0.819 277 L CB 1.902 43.971 42.059 0.017 0.000 1.339 277 L HN -0.139 nan 8.230 nan 0.000 0.420 278 I N 2.754 123.341 120.570 0.028 0.000 2.499 278 I HA 0.329 4.512 4.170 0.021 0.000 0.296 278 I C -0.178 175.978 176.117 0.065 0.000 0.992 278 I CA -0.305 61.020 61.300 0.041 0.000 1.297 278 I CB 1.535 39.539 38.000 0.007 0.000 1.410 278 I HN 0.408 nan 8.210 nan 0.000 0.507 279 L N 6.872 128.133 121.223 0.064 0.000 2.353 279 L HA 0.383 4.735 4.340 0.021 0.000 0.270 279 L C -2.316 174.571 176.870 0.028 0.000 1.003 279 L CA -1.569 53.299 54.840 0.046 0.000 0.862 279 L CB 1.413 43.503 42.059 0.052 0.000 1.221 279 L HN 0.339 nan 8.230 nan 0.000 0.430 280 P HA 0.159 nan 4.420 nan 0.000 0.277 280 P C -0.729 176.580 177.300 0.015 0.000 1.240 280 P CA -0.683 62.422 63.100 0.008 0.000 0.798 280 P CB 0.492 32.191 31.700 -0.001 0.000 0.979 281 Q N 1.595 121.386 119.800 -0.014 0.000 2.304 281 Q HA -0.094 4.259 4.340 0.021 0.000 0.301 281 Q C 1.400 177.374 176.000 -0.043 0.000 1.063 281 Q CA 0.410 56.190 55.803 -0.037 0.000 0.947 281 Q CB 0.196 28.853 28.738 -0.136 0.000 1.201 281 Q HN 0.757 nan 8.270 nan 0.000 0.389 282 W N 3.386 124.650 121.300 -0.060 0.000 2.364 282 W HA -0.199 4.472 4.660 0.018 0.000 0.281 282 W C 0.520 177.003 176.519 -0.059 0.000 1.219 282 W CA 0.973 58.282 57.345 -0.060 0.000 1.220 282 W CB -0.326 29.056 29.460 -0.130 0.000 1.127 282 W HN 0.644 nan 8.180 nan 0.000 0.556 283 E N 1.177 120.892 120.200 -0.809 0.000 2.106 283 E HA -0.162 4.201 4.350 0.021 0.000 0.192 283 E C 2.295 178.703 176.600 -0.320 0.000 0.984 283 E CA 1.804 57.700 56.400 -0.841 0.000 0.806 283 E CB -0.575 28.516 29.700 -1.014 0.000 0.750 283 E HN 0.169 nan 8.360 nan 0.000 0.458 284 L N 0.406 121.507 121.223 -0.203 0.000 1.971 284 L HA -0.191 4.162 4.340 0.021 0.000 0.215 284 L C 2.518 179.384 176.870 -0.008 0.000 1.072 284 L CA 1.943 56.733 54.840 -0.084 0.000 0.758 284 L CB -1.067 40.959 42.059 -0.055 0.000 0.889 284 L HN 0.258 nan 8.230 nan 0.000 0.433 285 G N -0.727 108.112 108.800 0.064 0.000 2.529 285 G HA2 -0.264 3.708 3.960 0.021 0.000 0.219 285 G HA3 -0.264 3.708 3.960 0.021 0.000 0.219 285 G C 1.583 176.615 174.900 0.220 0.000 1.177 285 G CA 1.346 46.562 45.100 0.194 0.000 0.773 285 G HN 0.253 nan 8.290 nan 0.000 0.573 286 V N 0.515 120.497 119.914 0.114 0.000 2.358 286 V HA -0.127 4.006 4.120 0.021 0.000 0.246 286 V C 2.783 178.863 176.094 -0.023 0.000 1.047 286 V CA 2.262 64.543 62.300 -0.032 0.000 1.035 286 V CB -0.397 31.415 31.823 -0.018 0.000 0.658 286 V HN 0.356 nan 8.190 nan 0.000 0.452 287 K N -0.140 120.241 120.400 -0.031 0.000 2.026 287 K HA -0.186 4.147 4.320 0.021 0.000 0.208 287 K C 2.404 178.991 176.600 -0.022 0.000 1.048 287 K CA 1.538 57.805 56.287 -0.033 0.000 0.929 287 K CB -0.271 32.203 32.500 -0.044 0.000 0.713 287 K HN 0.293 nan 8.250 nan 0.000 0.439 288 R N 1.305 121.808 120.500 0.004 0.000 2.080 288 R HA -0.219 4.134 4.340 0.021 0.000 0.236 288 R C 2.425 178.729 176.300 0.006 0.000 1.137 288 R CA 2.307 58.417 56.100 0.016 0.000 0.943 288 R CB -0.243 30.082 30.300 0.041 0.000 0.846 288 R HN 0.220 nan 8.270 nan 0.000 0.431 289 M N 0.013 119.635 119.600 0.037 0.000 2.175 289 M HA -0.041 4.452 4.480 0.021 0.000 0.264 289 M C 1.849 178.071 176.300 -0.129 0.000 1.063 289 M CA 1.667 56.980 55.300 0.022 0.000 1.119 289 M CB -0.527 32.164 32.600 0.152 0.000 1.377 289 M HN 0.137 nan 8.290 nan 0.000 0.415 290 L N 0.201 121.294 121.223 -0.218 0.000 2.013 290 L HA -0.199 4.154 4.340 0.021 0.000 0.212 290 L C 2.461 178.938 176.870 -0.655 0.000 1.073 290 L CA 1.955 56.464 54.840 -0.552 0.000 0.753 290 L CB -1.464 40.361 42.059 -0.390 0.000 0.890 290 L HN 0.451 nan 8.230 nan 0.000 0.432 291 T N -0.917 113.498 114.554 -0.232 0.000 2.777 291 T HA -0.169 4.194 4.350 0.021 0.000 0.266 291 T C 1.709 176.388 174.700 -0.036 0.000 1.040 291 T CA 1.294 63.364 62.100 -0.050 0.000 1.141 291 T CB -0.181 68.701 68.868 0.023 0.000 0.868 291 T HN 0.418 nan 8.240 nan 0.000 0.444 292 E N 0.803 120.972 120.200 -0.052 0.000 2.153 292 E HA -0.052 4.311 4.350 0.021 0.000 0.194 292 E C 2.169 178.750 176.600 -0.031 0.000 0.988 292 E CA 0.907 57.299 56.400 -0.015 0.000 0.811 292 E CB -0.218 29.486 29.700 0.007 0.000 0.746 292 E HN 0.502 nan 8.360 nan 0.000 0.466 293 M N -0.265 119.257 119.600 -0.130 0.000 2.200 293 M HA -0.081 4.412 4.480 0.021 0.000 0.265 293 M C 1.514 177.842 176.300 0.048 0.000 1.066 293 M CA 1.146 56.378 55.300 -0.114 0.000 1.127 293 M CB 0.020 32.461 32.600 -0.265 0.000 1.379 293 M HN 0.076 nan 8.290 nan 0.000 0.420 294 F N -0.330 119.634 119.950 0.023 0.000 2.615 294 F HA 0.052 4.578 4.527 -0.002 0.000 0.297 294 F C 1.541 177.351 175.800 0.017 0.000 1.124 294 F CA 0.517 58.528 58.000 0.018 0.000 1.451 294 F CB -0.971 38.040 39.000 0.019 0.000 1.103 294 F HN -0.101 nan 8.300 nan 0.000 0.569 295 T N 1.238 115.913 114.554 0.201 0.000 3.783 295 T HA 0.112 4.475 4.350 0.021 0.000 0.262 295 T C 0.272 175.022 174.700 0.084 0.000 1.381 295 T CA 0.058 62.230 62.100 0.119 0.000 1.155 295 T CB -0.703 68.219 68.868 0.091 0.000 1.256 295 T HN -0.051 nan 8.240 nan 0.000 0.807 296 T N 2.996 117.602 114.554 0.087 0.000 2.875 296 T HA 0.358 4.720 4.350 0.021 0.000 0.307 296 T C 0.400 175.127 174.700 0.044 0.000 1.013 296 T CA -0.723 61.413 62.100 0.061 0.000 0.970 296 T CB 0.147 69.053 68.868 0.062 0.000 0.986 296 T HN 0.324 nan 8.240 nan 0.000 0.536 297 T N 2.119 116.695 114.554 0.037 0.000 2.856 297 T HA 0.676 5.038 4.350 0.021 0.000 0.283 297 T C 0.150 174.865 174.700 0.025 0.000 1.008 297 T CA -0.800 61.317 62.100 0.029 0.000 0.997 297 T CB 1.943 70.827 68.868 0.027 0.000 0.992 297 T HN 0.380 nan 8.240 nan 0.000 0.454 298 T N 0.000 114.566 114.554 0.020 0.000 3.816 298 T HA 0.000 4.363 4.350 0.021 0.000 0.228 298 T CA 0.000 62.110 62.100 0.017 0.000 1.349 298 T CB 0.000 68.876 68.868 0.014 0.000 0.612 298 T HN 0.000 nan 8.240 nan 0.000 0.658