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 3grk_1_C DATA FIRST_RESID 6 DATA SEQUENCE GLLQGKRGLI LGVANNRSIA WGIAKAAREA GAELAFTYQG DALKKRVEPL DATA SEQUENCE AEELGAFVAG HCDVADAASI DAVFETLEKK WGKLDFLVHA IGFSDKDELT DATA SEQUENCE GRYIDTSEAN FTNTMLISVY SLTAVSRRAE KLMADGGSIL TLTYYGAEKV DATA SEQUENCE MPNYNVMGVA KAALEASVKY LAVDLGPQNI RVNAISAGPI KTXXXXXXGD DATA SEQUENCE FRYILKWNEY NAPLRRTVTI DEVGDVGLYF LSDLSRSVTG EVHHADSGYH DATA SEQUENCE VIGM 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 6 G C 0.000 174.888 174.900 -0.020 0.000 0.946 6 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 7 L N 0.737 121.945 121.223 -0.024 0.000 2.201 7 L HA 0.139 4.474 4.340 -0.008 0.000 0.212 7 L C 1.727 178.575 176.870 -0.036 0.000 1.105 7 L CA 0.998 55.821 54.840 -0.029 0.000 0.775 7 L CB -0.026 42.014 42.059 -0.032 0.000 0.913 7 L HN 0.459 nan 8.230 nan 0.000 0.440 8 L N -1.065 120.137 121.223 -0.035 0.000 2.965 8 L HA 0.196 4.531 4.340 -0.008 0.000 0.254 8 L C 0.262 177.130 176.870 -0.003 0.000 1.220 8 L CA -0.458 54.370 54.840 -0.020 0.000 1.023 8 L CB 0.151 42.189 42.059 -0.035 0.000 1.355 8 L HN 0.067 nan 8.230 nan 0.000 0.545 9 Q N 1.113 120.904 119.800 -0.015 0.000 2.269 9 Q HA 0.221 4.556 4.340 -0.008 0.000 0.300 9 Q C 1.319 177.303 176.000 -0.025 0.000 1.070 9 Q CA 1.601 57.392 55.803 -0.019 0.000 0.957 9 Q CB 0.538 29.264 28.738 -0.019 0.000 1.131 9 Q HN 0.439 nan 8.270 nan 0.000 0.377 10 G N 2.615 111.390 108.800 -0.042 0.000 2.179 10 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.260 10 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.260 10 G C -0.244 174.605 174.900 -0.085 0.000 0.977 10 G CA 0.179 45.241 45.100 -0.064 0.000 0.641 10 G HN 0.460 nan 8.290 nan 0.000 0.533 11 K N 0.418 120.790 120.400 -0.046 0.000 2.110 11 K HA 0.671 4.987 4.320 -0.008 0.000 0.263 11 K C 0.452 176.965 176.600 -0.144 0.000 0.975 11 K CA -0.484 55.793 56.287 -0.018 0.000 0.895 11 K CB 1.337 33.938 32.500 0.168 0.000 1.060 11 K HN 0.396 nan 8.250 nan 0.000 0.448 12 R N 0.080 120.359 120.500 -0.368 0.000 2.561 12 R HA 0.635 4.970 4.340 -0.008 0.000 0.297 12 R C -0.194 175.524 176.300 -0.970 0.000 0.969 12 R CA -0.778 54.810 56.100 -0.853 0.000 0.879 12 R CB 2.127 31.593 30.300 -1.390 0.000 1.178 12 R HN 0.798 nan 8.270 nan 0.000 0.445 13 G N 1.617 109.760 108.800 -1.095 0.000 2.690 13 G HA2 0.515 4.471 3.960 -0.008 0.000 0.293 13 G HA3 0.515 4.471 3.960 -0.008 0.000 0.293 13 G C -2.112 172.615 174.900 -0.288 0.000 1.399 13 G CA -0.598 43.663 45.100 -1.398 0.000 0.890 13 G HN 0.340 nan 8.290 nan 0.000 0.485 14 L N 1.338 122.497 121.223 -0.108 0.000 2.296 14 L HA 0.685 5.021 4.340 -0.008 0.000 0.286 14 L C -0.730 176.247 176.870 0.178 0.000 1.023 14 L CA -0.950 53.946 54.840 0.094 0.000 0.812 14 L CB 1.279 43.324 42.059 -0.025 0.000 1.223 14 L HN 0.340 nan 8.230 nan 0.000 0.421 15 I N 6.879 127.608 120.570 0.265 0.000 2.354 15 I HA 0.277 4.443 4.170 -0.008 0.000 0.286 15 I C -0.510 175.662 176.117 0.092 0.000 1.007 15 I CA -0.398 61.032 61.300 0.217 0.000 1.167 15 I CB 1.201 39.347 38.000 0.244 0.000 1.320 15 I HN 0.548 nan 8.210 nan 0.000 0.458 16 L N 5.438 126.683 121.223 0.037 0.000 2.276 16 L HA 0.602 4.938 4.340 -0.008 0.000 0.286 16 L C 1.076 177.893 176.870 -0.089 0.000 1.061 16 L CA 0.087 54.903 54.840 -0.041 0.000 0.807 16 L CB 1.221 43.250 42.059 -0.050 0.000 1.177 16 L HN 0.908 nan 8.230 nan 0.000 0.429 17 G N 2.318 111.055 108.800 -0.106 0.000 2.154 17 G HA2 -0.188 3.768 3.960 -0.008 0.000 0.186 17 G HA3 -0.188 3.768 3.960 -0.008 0.000 0.186 17 G C -0.167 174.673 174.900 -0.100 0.000 1.000 17 G CA -0.478 44.560 45.100 -0.104 0.000 0.664 17 G HN 0.369 nan 8.290 nan 0.000 0.513 18 V N 1.072 120.892 119.914 -0.157 0.000 2.387 18 V HA 0.568 4.683 4.120 -0.008 0.000 0.260 18 V C 1.178 177.193 176.094 -0.132 0.000 1.054 18 V CA 1.031 63.215 62.300 -0.192 0.000 0.967 18 V CB 0.871 32.395 31.823 -0.497 0.000 1.036 18 V HN 0.951 nan 8.190 nan 0.000 0.481 19 A N 4.794 127.556 122.820 -0.097 0.000 2.456 19 A HA 0.423 4.738 4.320 -0.008 0.000 0.237 19 A C 0.583 178.099 177.584 -0.114 0.000 1.217 19 A CA 0.325 52.315 52.037 -0.078 0.000 0.962 19 A CB 0.074 19.042 19.000 -0.054 0.000 1.079 19 A HN 0.865 nan 8.150 nan 0.000 0.536 20 N N -1.404 117.199 118.700 -0.162 0.000 3.277 20 N HA 0.158 4.894 4.740 -0.008 0.000 0.278 20 N C -0.646 174.605 175.510 -0.433 0.000 1.544 20 N CA -0.108 52.795 53.050 -0.244 0.000 0.869 20 N CB 0.036 38.422 38.487 -0.168 0.000 1.584 20 N HN -0.091 nan 8.380 nan 0.000 0.564 21 N N -0.923 117.437 118.700 -0.568 0.000 2.251 21 N HA 0.152 4.887 4.740 -0.008 0.000 0.217 21 N C -0.281 175.002 175.510 -0.378 0.000 1.124 21 N CA -0.105 52.346 53.050 -0.999 0.000 0.843 21 N CB 0.071 37.967 38.487 -0.985 0.000 1.024 21 N HN 0.583 nan 8.380 nan 0.000 0.501 22 R N -0.164 120.240 120.500 -0.160 0.000 2.543 22 R HA 0.182 4.517 4.340 -0.008 0.000 0.323 22 R C -0.145 176.177 176.300 0.037 0.000 1.002 22 R CA -0.131 55.957 56.100 -0.019 0.000 1.106 22 R CB 0.601 30.873 30.300 -0.047 0.000 1.280 22 R HN 0.294 nan 8.270 nan 0.000 0.549 23 S N -1.196 114.549 115.700 0.076 0.000 2.681 23 S HA 0.364 4.829 4.470 -0.008 0.000 0.299 23 S C 1.151 175.832 174.600 0.135 0.000 1.113 23 S CA -0.812 57.434 58.200 0.078 0.000 1.013 23 S CB 1.392 64.617 63.200 0.043 0.000 1.076 23 S HN 0.033 nan 8.310 nan 0.000 0.534 24 I N 1.085 121.711 120.570 0.093 0.000 2.286 24 I HA -0.122 4.044 4.170 -0.008 0.000 0.248 24 I C 2.840 179.014 176.117 0.094 0.000 1.115 24 I CA 1.394 62.751 61.300 0.095 0.000 1.392 24 I CB -0.770 37.279 38.000 0.081 0.000 1.065 24 I HN 0.872 nan 8.210 nan 0.000 0.418 25 A N 0.894 123.763 122.820 0.082 0.000 1.908 25 A HA -0.276 4.039 4.320 -0.008 0.000 0.218 25 A C 2.285 179.921 177.584 0.087 0.000 1.181 25 A CA 1.619 53.691 52.037 0.059 0.000 0.627 25 A CB -1.167 17.839 19.000 0.010 0.000 0.818 25 A HN 0.748 nan 8.150 nan 0.000 0.445 26 W N 0.745 122.005 121.300 -0.067 0.000 2.381 26 W HA -0.111 4.551 4.660 0.003 0.000 0.301 26 W C 2.002 178.533 176.519 0.019 0.000 1.205 26 W CA 1.448 58.765 57.345 -0.047 0.000 1.285 26 W CB -0.489 28.945 29.460 -0.043 0.000 1.133 26 W HN 0.363 nan 8.180 nan 0.000 0.521 27 G N 1.567 110.402 108.800 0.059 0.000 2.446 27 G HA2 -0.309 3.646 3.960 -0.008 0.000 0.217 27 G HA3 -0.309 3.646 3.960 -0.008 0.000 0.217 27 G C 1.538 176.387 174.900 -0.086 0.000 1.168 27 G CA 1.626 46.705 45.100 -0.035 0.000 0.771 27 G HN 0.307 nan 8.290 nan 0.000 0.551 28 I N 1.418 121.974 120.570 -0.022 0.000 2.179 28 I HA -0.174 3.991 4.170 -0.008 0.000 0.242 28 I C 3.329 179.420 176.117 -0.044 0.000 1.088 28 I CA 0.979 62.271 61.300 -0.013 0.000 1.357 28 I CB -0.312 37.712 38.000 0.039 0.000 1.051 28 I HN 0.251 nan 8.210 nan 0.000 0.409 29 A N 0.911 123.701 122.820 -0.050 0.000 1.883 29 A HA -0.298 4.017 4.320 -0.008 0.000 0.217 29 A C 2.407 179.899 177.584 -0.153 0.000 1.186 29 A CA 2.242 54.279 52.037 -0.001 0.000 0.624 29 A CB -0.642 18.394 19.000 0.058 0.000 0.822 29 A HN 0.383 nan 8.150 nan 0.000 0.444 30 K N -0.433 119.707 120.400 -0.432 0.000 2.009 30 K HA -0.112 4.204 4.320 -0.008 0.000 0.210 30 K C 2.179 178.659 176.600 -0.200 0.000 1.049 30 K CA 1.403 57.428 56.287 -0.438 0.000 0.929 30 K CB -0.391 31.739 32.500 -0.617 0.000 0.714 30 K HN 0.350 nan 8.250 nan 0.000 0.440 31 A N 0.929 123.656 122.820 -0.155 0.000 1.940 31 A HA -0.118 4.197 4.320 -0.008 0.000 0.219 31 A C 2.307 179.845 177.584 -0.077 0.000 1.176 31 A CA 1.973 53.957 52.037 -0.089 0.000 0.631 31 A CB -0.783 18.180 19.000 -0.062 0.000 0.814 31 A HN 0.527 nan 8.150 nan 0.000 0.446 32 A N -0.582 122.191 122.820 -0.078 0.000 1.929 32 A HA -0.066 4.250 4.320 -0.008 0.000 0.216 32 A C 2.172 179.743 177.584 -0.022 0.000 1.176 32 A CA 1.916 53.906 52.037 -0.079 0.000 0.628 32 A CB -0.388 18.558 19.000 -0.090 0.000 0.816 32 A HN 0.423 nan 8.150 nan 0.000 0.444 33 R N 0.514 121.007 120.500 -0.012 0.000 2.070 33 R HA -0.095 4.240 4.340 -0.008 0.000 0.233 33 R C 1.849 178.137 176.300 -0.021 0.000 1.137 33 R CA 2.106 58.203 56.100 -0.005 0.000 0.945 33 R CB -0.832 29.453 30.300 -0.024 0.000 0.845 33 R HN 0.667 nan 8.270 nan 0.000 0.430 34 E N -0.452 119.725 120.200 -0.040 0.000 2.147 34 E HA -0.205 4.140 4.350 -0.008 0.000 0.199 34 E C 1.463 178.048 176.600 -0.025 0.000 1.005 34 E CA 1.454 57.835 56.400 -0.031 0.000 0.810 34 E CB -0.214 29.463 29.700 -0.038 0.000 0.736 34 E HN 0.475 nan 8.360 nan 0.000 0.460 35 A N -0.239 122.562 122.820 -0.032 0.000 2.235 35 A HA 0.246 4.562 4.320 -0.008 0.000 0.208 35 A C 1.629 179.200 177.584 -0.022 0.000 1.172 35 A CA 0.880 52.899 52.037 -0.031 0.000 0.786 35 A CB -0.139 18.832 19.000 -0.047 0.000 0.804 35 A HN 0.363 nan 8.150 nan 0.000 0.479 36 G N -2.321 106.471 108.800 -0.013 0.000 2.179 36 G HA2 0.143 4.098 3.960 -0.008 0.000 0.220 36 G HA3 0.143 4.098 3.960 -0.008 0.000 0.220 36 G C 0.415 175.315 174.900 0.000 0.000 0.990 36 G CA 0.072 45.167 45.100 -0.009 0.000 0.646 36 G HN 1.524 nan 8.290 nan 0.000 0.517 37 A N 0.450 123.288 122.820 0.029 0.000 2.462 37 A HA 0.546 4.861 4.320 -0.008 0.000 0.243 37 A C 0.516 178.118 177.584 0.030 0.000 1.076 37 A CA 0.194 52.283 52.037 0.086 0.000 0.773 37 A CB 0.294 19.441 19.000 0.245 0.000 1.010 37 A HN 0.339 nan 8.150 nan 0.000 0.493 38 E N 2.056 122.219 120.200 -0.062 0.000 2.200 38 E HA 0.426 4.771 4.350 -0.008 0.000 0.283 38 E C -0.610 175.957 176.600 -0.055 0.000 1.015 38 E CA -0.080 56.266 56.400 -0.090 0.000 0.819 38 E CB 1.123 30.685 29.700 -0.231 0.000 1.081 38 E HN 0.540 nan 8.360 nan 0.000 0.397 39 L N 0.874 122.154 121.223 0.095 0.000 2.332 39 L HA 0.757 5.092 4.340 -0.008 0.000 0.269 39 L C -0.011 177.051 176.870 0.320 0.000 1.016 39 L CA -1.146 53.800 54.840 0.177 0.000 0.809 39 L CB 1.503 43.616 42.059 0.090 0.000 1.280 39 L HN 0.492 nan 8.230 nan 0.000 0.447 40 A N 1.124 124.145 122.820 0.336 0.000 2.381 40 A HA 0.779 5.094 4.320 -0.008 0.000 0.299 40 A C -1.336 176.413 177.584 0.276 0.000 1.049 40 A CA -0.352 51.807 52.037 0.205 0.000 0.715 40 A CB 0.867 19.944 19.000 0.128 0.000 1.222 40 A HN 0.360 nan 8.150 nan 0.000 0.428 41 F N 1.205 121.165 119.950 0.017 0.000 2.458 41 F HA 0.695 5.214 4.527 -0.012 0.000 0.330 41 F C 1.133 176.883 175.800 -0.082 0.000 1.082 41 F CA -0.897 57.106 58.000 0.005 0.000 0.995 41 F CB 2.043 41.082 39.000 0.065 0.000 1.170 41 F HN 0.634 nan 8.300 nan 0.000 0.478 42 T N -0.465 114.152 114.554 0.104 0.000 2.952 42 T HA 0.743 5.088 4.350 -0.008 0.000 0.286 42 T C -1.044 173.662 174.700 0.010 0.000 1.024 42 T CA -0.624 61.434 62.100 -0.071 0.000 1.029 42 T CB 1.721 70.477 68.868 -0.186 0.000 1.094 42 T HN 0.474 nan 8.240 nan 0.000 0.515 43 Y N -2.531 117.714 120.300 -0.092 0.000 2.499 43 Y HA 0.745 5.290 4.550 -0.009 0.000 0.347 43 Y C -0.144 175.653 175.900 -0.172 0.000 0.987 43 Y CA -1.677 56.369 58.100 -0.091 0.000 1.044 43 Y CB 0.811 39.247 38.460 -0.040 0.000 1.245 43 Y HN 0.775 nan 8.280 nan 0.000 0.461 44 Q N 1.957 121.729 119.800 -0.046 0.000 2.503 44 Q HA 0.602 4.938 4.340 -0.008 0.000 0.227 44 Q C 0.291 176.340 176.000 0.081 0.000 1.109 44 Q CA -0.609 55.113 55.803 -0.135 0.000 0.922 44 Q CB 0.004 28.679 28.738 -0.105 0.000 1.249 44 Q HN 2.099 nan 8.270 nan 0.000 0.530 45 G N 1.598 110.556 108.800 0.263 0.000 3.019 45 G HA2 -0.093 3.862 3.960 -0.008 0.000 0.686 45 G HA3 -0.093 3.862 3.960 -0.008 0.000 0.686 45 G C 0.137 175.247 174.900 0.350 0.000 1.056 45 G CA -0.161 45.168 45.100 0.382 0.000 0.774 45 G HN 0.598 nan 8.290 nan 0.000 0.583 46 D N 0.991 121.558 120.400 0.278 0.000 2.271 46 D HA -0.033 4.602 4.640 -0.008 0.000 0.207 46 D C 2.633 178.942 176.300 0.014 0.000 0.983 46 D CA 2.219 56.291 54.000 0.120 0.000 0.878 46 D CB -0.156 40.679 40.800 0.058 0.000 0.920 46 D HN 0.980 nan 8.370 nan 0.000 0.479 47 A N 0.097 122.939 122.820 0.036 0.000 1.908 47 A HA -0.155 4.160 4.320 -0.008 0.000 0.218 47 A C 2.244 179.821 177.584 -0.012 0.000 1.181 47 A CA 0.982 53.021 52.037 0.003 0.000 0.627 47 A CB -0.644 18.362 19.000 0.009 0.000 0.818 47 A HN 0.275 nan 8.150 nan 0.000 0.445 48 L N -1.017 120.220 121.223 0.024 0.000 2.179 48 L HA -0.121 4.214 4.340 -0.008 0.000 0.208 48 L C 2.540 179.370 176.870 -0.066 0.000 1.096 48 L CA 1.351 56.198 54.840 0.010 0.000 0.779 48 L CB -0.367 41.736 42.059 0.073 0.000 0.922 48 L HN 0.473 nan 8.230 nan 0.000 0.443 49 K N 1.182 121.459 120.400 -0.204 0.000 2.077 49 K HA -0.327 3.988 4.320 -0.008 0.000 0.213 49 K C 2.327 178.744 176.600 -0.304 0.000 1.051 49 K CA 2.637 58.568 56.287 -0.594 0.000 0.929 49 K CB -0.075 31.893 32.500 -0.886 0.000 0.715 49 K HN 0.252 nan 8.250 nan 0.000 0.451 50 K N 0.991 121.278 120.400 -0.189 0.000 2.211 50 K HA -0.127 4.189 4.320 -0.008 0.000 0.203 50 K C 1.955 178.499 176.600 -0.093 0.000 1.050 50 K CA 1.680 57.892 56.287 -0.125 0.000 0.945 50 K CB -0.413 32.032 32.500 -0.091 0.000 0.732 50 K HN 0.217 nan 8.250 nan 0.000 0.451 51 R N -0.050 120.398 120.500 -0.087 0.000 2.161 51 R HA 0.112 4.448 4.340 -0.008 0.000 0.213 51 R C 1.931 178.191 176.300 -0.067 0.000 1.055 51 R CA 1.281 57.334 56.100 -0.078 0.000 0.996 51 R CB -0.520 29.733 30.300 -0.078 0.000 0.901 51 R HN 0.205 nan 8.270 nan 0.000 0.456 52 V N 0.599 120.485 119.914 -0.048 0.000 2.649 52 V HA -0.047 4.068 4.120 -0.008 0.000 0.248 52 V C 1.850 177.990 176.094 0.076 0.000 1.054 52 V CA 1.512 63.830 62.300 0.029 0.000 1.073 52 V CB -0.252 31.619 31.823 0.080 0.000 0.699 52 V HN 0.354 nan 8.190 nan 0.000 0.463 53 E N 0.482 120.675 120.200 -0.011 0.000 2.038 53 E HA -0.192 4.154 4.350 -0.008 0.000 0.195 53 E C -0.277 176.346 176.600 0.038 0.000 1.000 53 E CA 1.918 58.315 56.400 -0.004 0.000 0.803 53 E CB -0.905 28.758 29.700 -0.062 0.000 0.750 53 E HN 0.552 nan 8.360 nan 0.000 0.448 54 P HA -0.135 nan 4.420 nan 0.000 0.217 54 P C 1.512 178.868 177.300 0.092 0.000 1.151 54 P CA 1.103 64.224 63.100 0.035 0.000 0.828 54 P CB -0.049 31.648 31.700 -0.005 0.000 0.788 55 L N -0.340 120.940 121.223 0.094 0.000 2.042 55 L HA -0.174 4.161 4.340 -0.008 0.000 0.210 55 L C 2.781 179.971 176.870 0.532 0.000 1.076 55 L CA 1.763 56.728 54.840 0.208 0.000 0.749 55 L CB -1.326 40.754 42.059 0.035 0.000 0.893 55 L HN -0.045 nan 8.230 nan 0.000 0.432 56 A N -0.302 122.768 122.820 0.416 0.000 1.902 56 A HA -0.264 4.051 4.320 -0.008 0.000 0.217 56 A C 2.290 179.923 177.584 0.083 0.000 1.181 56 A CA 1.855 53.991 52.037 0.166 0.000 0.623 56 A CB -0.562 18.469 19.000 0.052 0.000 0.818 56 A HN 0.473 nan 8.150 nan 0.000 0.443 57 E N -0.365 119.897 120.200 0.104 0.000 2.118 57 E HA -0.264 4.082 4.350 -0.008 0.000 0.195 57 E C 1.989 178.656 176.600 0.111 0.000 0.992 57 E CA 1.402 57.850 56.400 0.080 0.000 0.804 57 E CB -0.148 29.591 29.700 0.064 0.000 0.741 57 E HN 0.774 nan 8.360 nan 0.000 0.458 58 E N -0.091 120.221 120.200 0.187 0.000 2.268 58 E HA -0.137 4.209 4.350 -0.008 0.000 0.195 58 E C 1.321 178.049 176.600 0.213 0.000 0.995 58 E CA 0.675 57.216 56.400 0.234 0.000 0.836 58 E CB 0.169 30.087 29.700 0.364 0.000 0.763 58 E HN 0.307 nan 8.360 nan 0.000 0.491 59 L N -0.728 120.608 121.223 0.188 0.000 3.122 59 L HA 0.349 4.685 4.340 -0.008 0.000 0.274 59 L C 0.934 177.808 176.870 0.006 0.000 1.222 59 L CA 0.125 55.010 54.840 0.074 0.000 1.028 59 L CB 0.898 42.995 42.059 0.063 0.000 1.386 59 L HN 0.255 nan 8.230 nan 0.000 0.578 60 G N 1.195 110.005 108.800 0.018 0.000 2.179 60 G HA2 -0.293 3.663 3.960 -0.008 0.000 0.257 60 G HA3 -0.293 3.663 3.960 -0.008 0.000 0.257 60 G C 0.383 175.268 174.900 -0.025 0.000 1.010 60 G CA 0.329 45.435 45.100 0.009 0.000 0.736 60 G HN 0.529 nan 8.290 nan 0.000 0.513 61 A N -0.242 122.489 122.820 -0.148 0.000 2.366 61 A HA 0.647 4.963 4.320 -0.008 0.000 0.272 61 A C 0.123 177.638 177.584 -0.115 0.000 1.135 61 A CA -0.494 51.352 52.037 -0.318 0.000 0.804 61 A CB 0.425 18.726 19.000 -1.166 0.000 1.064 61 A HN 1.325 nan 8.150 nan 0.000 0.499 62 F N 3.788 123.664 119.950 -0.125 0.000 2.543 62 F HA 0.351 4.872 4.527 -0.009 0.000 0.375 62 F C 0.132 175.863 175.800 -0.116 0.000 1.075 62 F CA -0.141 57.799 58.000 -0.101 0.000 1.225 62 F CB 0.601 39.528 39.000 -0.121 0.000 1.099 62 F HN 0.279 nan 8.300 nan 0.000 0.561 63 V N 8.386 127.823 119.914 -0.796 0.000 2.408 63 V HA 0.298 4.414 4.120 -0.008 0.000 0.267 63 V C 0.948 176.320 176.094 -1.204 0.000 1.047 63 V CA 0.349 62.263 62.300 -0.643 0.000 0.937 63 V CB 0.301 31.972 31.823 -0.253 0.000 0.999 63 V HN 1.013 nan 8.190 nan 0.000 0.472 64 A N 4.024 126.382 122.820 -0.770 0.000 2.178 64 A HA 0.638 4.953 4.320 -0.008 0.000 0.211 64 A C 1.127 178.528 177.584 -0.305 0.000 1.157 64 A CA 0.739 52.421 52.037 -0.593 0.000 0.780 64 A CB -0.208 18.605 19.000 -0.312 0.000 0.828 64 A HN 1.548 nan 8.150 nan 0.000 0.476 65 G N -1.700 106.954 108.800 -0.244 0.000 2.354 65 G HA2 0.119 4.075 3.960 -0.008 0.000 0.582 65 G HA3 0.119 4.075 3.960 -0.008 0.000 0.582 65 G C -0.619 173.958 174.900 -0.539 0.000 1.316 65 G CA -0.313 44.676 45.100 -0.185 0.000 0.995 65 G HN 0.649 nan 8.290 nan 0.000 0.573 66 H N -0.911 117.764 119.070 -0.659 0.000 2.815 66 H HA 0.464 5.016 4.556 -0.007 0.000 0.350 66 H C -0.609 174.452 175.328 -0.445 0.000 1.080 66 H CA 1.117 56.650 56.048 -0.859 0.000 1.433 66 H CB 1.092 30.618 29.762 -0.394 0.000 1.432 66 H HN 0.909 nan 8.280 nan 0.000 0.592 67 C N 7.265 125.926 119.300 -1.065 0.000 3.027 67 C HA 0.141 4.596 4.460 -0.008 0.000 0.350 67 C C -0.711 173.945 174.990 -0.555 0.000 1.042 67 C CA -0.887 57.783 59.018 -0.580 0.000 1.350 67 C CB -0.292 27.253 27.740 -0.325 0.000 1.809 67 C HN 0.894 nan 8.230 nan 0.000 0.513 68 D N 2.971 123.133 120.400 -0.397 0.000 2.232 68 D HA 0.217 4.852 4.640 -0.008 0.000 0.242 68 D C 1.289 177.561 176.300 -0.047 0.000 1.093 68 D CA -0.144 53.769 54.000 -0.146 0.000 0.845 68 D CB 2.040 42.854 40.800 0.024 0.000 1.124 68 D HN 0.536 nan 8.370 nan 0.000 0.467 69 V N 2.661 122.556 119.914 -0.033 0.000 2.626 69 V HA -0.025 4.090 4.120 -0.008 0.000 0.252 69 V C 1.886 178.017 176.094 0.060 0.000 1.067 69 V CA 1.440 63.754 62.300 0.024 0.000 1.081 69 V CB -0.985 30.860 31.823 0.038 0.000 0.686 69 V HN 0.557 nan 8.190 nan 0.000 0.468 70 A N 0.175 123.021 122.820 0.043 0.000 2.265 70 A HA 0.120 4.435 4.320 -0.008 0.000 0.213 70 A C 0.766 178.380 177.584 0.049 0.000 1.255 70 A CA 0.851 52.919 52.037 0.051 0.000 0.862 70 A CB -0.662 18.352 19.000 0.023 0.000 0.852 70 A HN 0.621 nan 8.150 nan 0.000 0.484 71 D N -0.874 119.559 120.400 0.055 0.000 2.473 71 D HA 0.540 5.175 4.640 -0.008 0.000 0.253 71 D C 0.842 177.180 176.300 0.063 0.000 1.233 71 D CA 0.229 54.263 54.000 0.057 0.000 0.908 71 D CB 1.320 42.160 40.800 0.068 0.000 1.170 71 D HN -0.000 nan 8.370 nan 0.000 0.558 72 A N 3.277 126.135 122.820 0.064 0.000 2.019 72 A HA 0.014 4.329 4.320 -0.008 0.000 0.219 72 A C 1.992 179.609 177.584 0.055 0.000 1.164 72 A CA 1.870 53.946 52.037 0.065 0.000 0.644 72 A CB -0.239 18.799 19.000 0.063 0.000 0.805 72 A HN 0.592 nan 8.150 nan 0.000 0.449 73 A N -1.045 121.805 122.820 0.050 0.000 1.897 73 A HA 0.005 4.321 4.320 -0.008 0.000 0.215 73 A C 2.414 180.033 177.584 0.059 0.000 1.181 73 A CA 1.738 53.803 52.037 0.046 0.000 0.620 73 A CB -0.876 18.145 19.000 0.034 0.000 0.821 73 A HN 0.412 nan 8.150 nan 0.000 0.443 74 S N -0.122 115.621 115.700 0.072 0.000 2.368 74 S HA -0.195 4.270 4.470 -0.008 0.000 0.226 74 S C 1.838 176.478 174.600 0.067 0.000 1.044 74 S CA 1.809 60.060 58.200 0.085 0.000 1.062 74 S CB -0.516 62.742 63.200 0.098 0.000 0.931 74 S HN 0.528 nan 8.310 nan 0.000 0.440 75 I N 1.336 121.957 120.570 0.086 0.000 2.179 75 I HA -0.198 3.967 4.170 -0.008 0.000 0.242 75 I C 2.125 178.385 176.117 0.239 0.000 1.088 75 I CA 1.220 62.618 61.300 0.163 0.000 1.357 75 I CB -0.466 37.615 38.000 0.135 0.000 1.051 75 I HN 0.224 nan 8.210 nan 0.000 0.409 76 D N 1.125 121.606 120.400 0.135 0.000 2.123 76 D HA -0.180 4.455 4.640 -0.008 0.000 0.196 76 D C 2.256 178.637 176.300 0.135 0.000 0.992 76 D CA 1.664 55.737 54.000 0.121 0.000 0.833 76 D CB -0.142 40.694 40.800 0.059 0.000 0.954 76 D HN 0.367 nan 8.370 nan 0.000 0.455 77 A N 0.830 123.705 122.820 0.093 0.000 1.865 77 A HA -0.177 4.138 4.320 -0.008 0.000 0.217 77 A C 2.615 180.228 177.584 0.049 0.000 1.191 77 A CA 1.592 53.665 52.037 0.060 0.000 0.623 77 A CB -0.923 18.100 19.000 0.039 0.000 0.826 77 A HN 0.149 nan 8.150 nan 0.000 0.444 78 V N -1.362 118.571 119.914 0.032 0.000 2.282 78 V HA -0.287 3.828 4.120 -0.008 0.000 0.249 78 V C 2.328 178.344 176.094 -0.130 0.000 1.057 78 V CA 2.313 64.560 62.300 -0.088 0.000 1.032 78 V CB -0.949 30.771 31.823 -0.172 0.000 0.645 78 V HN 0.583 nan 8.190 nan 0.000 0.447 79 F N 0.010 119.947 119.950 -0.021 0.000 2.367 79 F HA -0.043 4.479 4.527 -0.008 0.000 0.298 79 F C 2.490 178.280 175.800 -0.017 0.000 1.094 79 F CA 1.311 59.301 58.000 -0.015 0.000 1.409 79 F CB -0.297 38.700 39.000 -0.004 0.000 1.064 79 F HN 0.181 nan 8.300 nan 0.000 0.528 80 E N 0.748 121.035 120.200 0.145 0.000 2.033 80 E HA -0.222 4.124 4.350 -0.008 0.000 0.199 80 E C 1.830 178.442 176.600 0.020 0.000 1.011 80 E CA 2.353 58.795 56.400 0.070 0.000 0.815 80 E CB -0.598 29.135 29.700 0.055 0.000 0.755 80 E HN 0.299 nan 8.360 nan 0.000 0.451 81 T N 1.761 116.316 114.554 0.003 0.000 2.665 81 T HA -0.162 4.183 4.350 -0.008 0.000 0.268 81 T C 1.922 176.553 174.700 -0.114 0.000 1.035 81 T CA 1.649 63.742 62.100 -0.012 0.000 1.151 81 T CB -0.196 68.704 68.868 0.054 0.000 0.862 81 T HN 0.081 nan 8.240 nan 0.000 0.438 82 L N 0.971 122.096 121.223 -0.162 0.000 2.156 82 L HA 0.108 4.444 4.340 -0.008 0.000 0.208 82 L C 2.499 179.285 176.870 -0.141 0.000 1.095 82 L CA 1.270 55.920 54.840 -0.317 0.000 0.770 82 L CB -1.013 40.857 42.059 -0.315 0.000 0.914 82 L HN 0.305 nan 8.230 nan 0.000 0.439 83 E N 0.032 120.220 120.200 -0.020 0.000 2.150 83 E HA -0.206 4.139 4.350 -0.008 0.000 0.193 83 E C 1.945 178.545 176.600 -0.001 0.000 0.985 83 E CA 0.938 57.359 56.400 0.035 0.000 0.814 83 E CB 0.265 30.004 29.700 0.066 0.000 0.752 83 E HN 0.475 nan 8.360 nan 0.000 0.466 84 K N 0.336 120.710 120.400 -0.045 0.000 2.031 84 K HA -0.074 4.241 4.320 -0.008 0.000 0.205 84 K C 2.362 178.902 176.600 -0.100 0.000 1.049 84 K CA 0.649 56.902 56.287 -0.056 0.000 0.939 84 K CB -0.035 32.432 32.500 -0.055 0.000 0.717 84 K HN -0.111 nan 8.250 nan 0.000 0.438 85 K N -0.009 120.255 120.400 -0.227 0.000 2.001 85 K HA -0.127 4.188 4.320 -0.008 0.000 0.208 85 K C 1.827 178.373 176.600 -0.090 0.000 1.048 85 K CA 1.408 57.490 56.287 -0.342 0.000 0.932 85 K CB 0.078 32.061 32.500 -0.861 0.000 0.715 85 K HN 0.238 nan 8.250 nan 0.000 0.437 86 W N -0.714 120.501 121.300 -0.143 0.000 2.699 86 W HA 0.239 4.895 4.660 -0.006 0.000 0.265 86 W C 1.302 177.783 176.519 -0.063 0.000 1.210 86 W CA 0.747 58.028 57.345 -0.106 0.000 1.414 86 W CB -0.923 28.473 29.460 -0.107 0.000 1.043 86 W HN 0.422 nan 8.180 nan 0.000 0.599 87 G N 1.005 109.910 108.800 0.174 0.000 2.153 87 G HA2 -0.002 3.953 3.960 -0.008 0.000 0.252 87 G HA3 -0.002 3.953 3.960 -0.008 0.000 0.252 87 G C 0.183 175.152 174.900 0.116 0.000 0.994 87 G CA 1.142 46.307 45.100 0.108 0.000 0.698 87 G HN 0.585 nan 8.290 nan 0.000 0.521 88 K N -1.217 119.285 120.400 0.169 0.000 2.636 88 K HA 0.759 5.075 4.320 -0.008 0.000 0.268 88 K C -1.255 175.444 176.600 0.164 0.000 0.958 88 K CA -0.044 56.319 56.287 0.126 0.000 0.875 88 K CB 0.755 33.291 32.500 0.059 0.000 1.382 88 K HN 0.875 nan 8.250 nan 0.000 0.405 89 L N 1.885 123.185 121.223 0.128 0.000 2.342 89 L HA 0.505 4.841 4.340 -0.008 0.000 0.271 89 L C -0.031 176.844 176.870 0.008 0.000 1.008 89 L CA -0.857 54.033 54.840 0.084 0.000 0.818 89 L CB 2.231 44.378 42.059 0.147 0.000 1.296 89 L HN 1.024 nan 8.230 nan 0.000 0.427 90 D N 1.684 122.035 120.400 -0.082 0.000 2.394 90 D HA 0.108 4.744 4.640 -0.008 0.000 0.226 90 D C -0.381 176.009 176.300 0.151 0.000 0.990 90 D CA 0.967 54.979 54.000 0.020 0.000 0.902 90 D CB 0.907 41.730 40.800 0.038 0.000 1.038 90 D HN 0.282 nan 8.370 nan 0.000 0.499 91 F N -0.183 119.794 119.950 0.046 0.000 2.645 91 F HA 0.651 5.178 4.527 0.000 0.000 0.310 91 F C -1.669 174.196 175.800 0.109 0.000 1.102 91 F CA -1.450 56.589 58.000 0.064 0.000 0.952 91 F CB 1.612 40.638 39.000 0.043 0.000 1.326 91 F HN -0.280 nan 8.300 nan 0.000 0.456 92 L N 2.562 123.996 121.223 0.352 0.000 2.436 92 L HA 0.831 5.167 4.340 -0.008 0.000 0.268 92 L C -1.861 175.195 176.870 0.311 0.000 0.974 92 L CA -0.847 54.157 54.840 0.273 0.000 0.826 92 L CB 2.154 44.346 42.059 0.221 0.000 1.291 92 L HN 0.699 nan 8.230 nan 0.000 0.406 93 V N 4.046 124.139 119.914 0.298 0.000 2.378 93 V HA 0.328 4.443 4.120 -0.008 0.000 0.288 93 V C -0.475 175.736 176.094 0.195 0.000 1.016 93 V CA -0.519 61.923 62.300 0.236 0.000 0.840 93 V CB 1.137 33.099 31.823 0.233 0.000 0.994 93 V HN 0.687 nan 8.190 nan 0.000 0.431 94 H N 5.307 124.425 119.070 0.080 0.000 2.685 94 H HA 0.587 5.138 4.556 -0.009 0.000 0.286 94 H C -0.118 175.237 175.328 0.045 0.000 1.102 94 H CA -0.225 55.857 56.048 0.056 0.000 1.254 94 H CB 1.494 31.280 29.762 0.041 0.000 1.397 94 H HN 0.687 nan 8.280 nan 0.000 0.473 95 A N 8.032 130.739 122.820 -0.189 0.000 2.985 95 A HA 0.294 4.609 4.320 -0.008 0.000 0.303 95 A C -0.496 176.968 177.584 -0.200 0.000 1.048 95 A CA -0.491 51.477 52.037 -0.114 0.000 1.016 95 A CB -0.182 18.800 19.000 -0.030 0.000 1.118 95 A HN 0.449 nan 8.150 nan 0.000 0.529 96 I N 0.496 120.813 120.570 -0.422 0.000 2.412 96 I HA 0.696 4.861 4.170 -0.008 0.000 0.296 96 I C 0.438 176.511 176.117 -0.074 0.000 0.987 96 I CA -0.429 60.712 61.300 -0.264 0.000 1.180 96 I CB 1.315 39.105 38.000 -0.349 0.000 1.340 96 I HN 0.355 nan 8.210 nan 0.000 0.455 97 G N 6.050 114.858 108.800 0.013 0.000 2.193 97 G HA2 0.392 4.348 3.960 -0.008 0.000 0.305 97 G HA3 0.392 4.348 3.960 -0.008 0.000 0.305 97 G C -1.945 173.022 174.900 0.111 0.000 1.427 97 G CA -0.404 44.736 45.100 0.067 0.000 1.137 97 G HN 0.293 nan 8.290 nan 0.000 0.576 98 F N 2.595 122.527 119.950 -0.030 0.000 2.520 98 F HA 0.848 5.369 4.527 -0.008 0.000 0.322 98 F C -0.158 175.614 175.800 -0.047 0.000 1.103 98 F CA -0.711 57.267 58.000 -0.036 0.000 0.926 98 F CB 2.549 41.532 39.000 -0.029 0.000 1.154 98 F HN 0.510 nan 8.300 nan 0.000 0.453 99 S N 4.052 119.236 115.700 -0.859 0.000 2.569 99 S HA 0.263 4.728 4.470 -0.008 0.000 0.280 99 S C -1.496 172.456 174.600 -1.080 0.000 1.111 99 S CA -0.864 56.904 58.200 -0.721 0.000 0.887 99 S CB 1.181 64.147 63.200 -0.390 0.000 1.095 99 S HN 0.769 nan 8.310 nan 0.000 0.476 100 D N 2.235 122.301 120.400 -0.557 0.000 2.434 100 D HA 0.034 4.670 4.640 -0.008 0.000 0.252 100 D C 1.014 177.173 176.300 -0.235 0.000 1.185 100 D CA 0.359 54.178 54.000 -0.302 0.000 0.886 100 D CB 0.910 41.686 40.800 -0.040 0.000 1.148 100 D HN 0.630 nan 8.370 nan 0.000 0.483 101 K N 3.580 123.871 120.400 -0.181 0.000 2.057 101 K HA -0.158 4.157 4.320 -0.008 0.000 0.207 101 K C 1.022 177.593 176.600 -0.048 0.000 1.049 101 K CA 1.174 57.395 56.287 -0.110 0.000 0.931 101 K CB 0.232 32.699 32.500 -0.054 0.000 0.714 101 K HN 0.413 nan 8.250 nan 0.000 0.440 102 D N 0.948 121.334 120.400 -0.022 0.000 2.117 102 D HA -0.151 4.484 4.640 -0.008 0.000 0.197 102 D C 1.595 177.891 176.300 -0.006 0.000 0.987 102 D CA 1.252 55.250 54.000 -0.004 0.000 0.829 102 D CB -0.056 40.748 40.800 0.007 0.000 0.961 102 D HN 0.424 nan 8.370 nan 0.000 0.460 103 E N 0.319 120.510 120.200 -0.015 0.000 2.338 103 E HA -0.044 4.302 4.350 -0.008 0.000 0.197 103 E C 2.284 178.885 176.600 0.002 0.000 1.007 103 E CA 0.014 56.409 56.400 -0.008 0.000 0.849 103 E CB 0.075 29.768 29.700 -0.012 0.000 0.774 103 E HN 0.306 nan 8.360 nan 0.000 0.506 104 L N 0.726 121.942 121.223 -0.012 0.000 2.093 104 L HA -0.131 4.204 4.340 -0.008 0.000 0.208 104 L C 2.740 179.638 176.870 0.046 0.000 1.085 104 L CA 1.610 56.457 54.840 0.012 0.000 0.755 104 L CB -0.646 41.406 42.059 -0.011 0.000 0.904 104 L HN 0.276 nan 8.230 nan 0.000 0.435 105 T N -3.247 111.326 114.554 0.032 0.000 3.085 105 T HA 0.093 4.439 4.350 -0.008 0.000 0.263 105 T C 1.011 175.731 174.700 0.032 0.000 1.127 105 T CA 0.340 62.462 62.100 0.037 0.000 1.103 105 T CB -0.291 68.594 68.868 0.027 0.000 0.921 105 T HN 0.269 nan 8.240 nan 0.000 0.510 106 G N 0.741 109.559 108.800 0.029 0.000 2.532 106 G HA2 0.561 4.516 3.960 -0.008 0.000 0.291 106 G HA3 0.561 4.516 3.960 -0.008 0.000 0.291 106 G C -0.479 174.447 174.900 0.042 0.000 1.349 106 G CA -1.291 43.824 45.100 0.025 0.000 1.038 106 G HN 0.371 nan 8.290 nan 0.000 0.518 107 R N -1.050 119.471 120.500 0.034 0.000 2.539 107 R HA 0.120 4.455 4.340 -0.008 0.000 0.275 107 R C 0.777 177.117 176.300 0.068 0.000 1.077 107 R CA -0.467 55.668 56.100 0.057 0.000 1.097 107 R CB 0.758 31.078 30.300 0.033 0.000 1.018 107 R HN 0.640 nan 8.270 nan 0.000 0.483 108 Y N 2.797 123.113 120.300 0.026 0.000 2.165 108 Y HA -0.248 4.297 4.550 -0.007 0.000 0.286 108 Y C 1.850 177.765 175.900 0.024 0.000 1.155 108 Y CA 1.633 59.751 58.100 0.031 0.000 1.164 108 Y CB -0.144 38.341 38.460 0.041 0.000 0.978 108 Y HN 0.669 nan 8.280 nan 0.000 0.513 109 I N 0.103 120.577 120.570 -0.160 0.000 2.530 109 I HA -0.274 3.891 4.170 -0.008 0.000 0.257 109 I C 0.903 176.877 176.117 -0.239 0.000 1.179 109 I CA 1.729 62.890 61.300 -0.232 0.000 1.440 109 I CB -0.247 37.726 38.000 -0.046 0.000 1.087 109 I HN 0.228 nan 8.210 nan 0.000 0.440 110 D N 0.462 120.758 120.400 -0.172 0.000 2.328 110 D HA 0.036 4.671 4.640 -0.008 0.000 0.221 110 D C 0.489 176.708 176.300 -0.135 0.000 1.072 110 D CA 0.239 54.166 54.000 -0.122 0.000 0.850 110 D CB -0.084 40.678 40.800 -0.062 0.000 0.922 110 D HN 0.206 nan 8.370 nan 0.000 0.516 111 T N 1.529 115.948 114.554 -0.225 0.000 2.822 111 T HA 0.070 4.415 4.350 -0.008 0.000 0.288 111 T C 0.933 175.569 174.700 -0.106 0.000 0.991 111 T CA 0.046 62.049 62.100 -0.162 0.000 1.176 111 T CB 0.457 69.177 68.868 -0.245 0.000 0.951 111 T HN 0.121 nan 8.240 nan 0.000 0.526 112 S N 2.484 118.162 115.700 -0.035 0.000 2.600 112 S HA 0.137 4.602 4.470 -0.008 0.000 0.265 112 S C 1.309 175.927 174.600 0.030 0.000 1.325 112 S CA -0.732 57.461 58.200 -0.012 0.000 1.002 112 S CB 1.014 64.219 63.200 0.008 0.000 0.921 112 S HN 0.834 nan 8.310 nan 0.000 0.554 113 E N 1.100 121.314 120.200 0.023 0.000 2.072 113 E HA -0.071 4.274 4.350 -0.008 0.000 0.190 113 E C 2.106 178.789 176.600 0.139 0.000 0.982 113 E CA 0.932 57.369 56.400 0.062 0.000 0.803 113 E CB -0.587 29.119 29.700 0.009 0.000 0.755 113 E HN 0.832 nan 8.360 nan 0.000 0.453 114 A N 1.432 124.307 122.820 0.090 0.000 1.902 114 A HA -0.251 4.064 4.320 -0.008 0.000 0.217 114 A C 2.054 179.705 177.584 0.112 0.000 1.181 114 A CA 1.825 53.916 52.037 0.090 0.000 0.623 114 A CB -0.900 18.137 19.000 0.062 0.000 0.818 114 A HN 0.351 nan 8.150 nan 0.000 0.443 115 N N -0.724 118.043 118.700 0.112 0.000 2.043 115 N HA -0.189 4.547 4.740 -0.008 0.000 0.193 115 N C 1.470 177.049 175.510 0.116 0.000 1.037 115 N CA 1.962 55.078 53.050 0.109 0.000 0.851 115 N CB -0.587 37.946 38.487 0.077 0.000 1.027 115 N HN 0.427 nan 8.380 nan 0.000 0.422 116 F N 1.085 121.047 119.950 0.019 0.000 2.043 116 F HA -0.228 4.295 4.527 -0.007 0.000 0.297 116 F C 2.274 178.097 175.800 0.039 0.000 1.121 116 F CA 2.155 60.173 58.000 0.030 0.000 1.199 116 F CB -1.013 37.998 39.000 0.019 0.000 0.968 116 F HN 0.009 nan 8.300 nan 0.000 0.478 117 T N 0.143 114.801 114.554 0.173 0.000 2.788 117 T HA -0.207 4.139 4.350 -0.008 0.000 0.268 117 T C 1.631 176.314 174.700 -0.028 0.000 1.044 117 T CA 1.578 63.712 62.100 0.057 0.000 1.139 117 T CB -0.506 68.454 68.868 0.155 0.000 0.867 117 T HN 0.324 nan 8.240 nan 0.000 0.454 118 N N 0.611 119.328 118.700 0.027 0.000 2.080 118 N HA -0.091 4.645 4.740 -0.008 0.000 0.189 118 N C 1.912 177.452 175.510 0.052 0.000 1.036 118 N CA 1.868 54.953 53.050 0.058 0.000 0.846 118 N CB -0.598 37.963 38.487 0.122 0.000 1.015 118 N HN 0.221 nan 8.380 nan 0.000 0.423 119 T N 1.119 115.685 114.554 0.020 0.000 2.635 119 T HA -0.178 4.168 4.350 -0.008 0.000 0.267 119 T C 1.866 176.516 174.700 -0.082 0.000 1.040 119 T CA 1.432 63.516 62.100 -0.026 0.000 1.156 119 T CB -0.222 68.586 68.868 -0.099 0.000 0.863 119 T HN 0.194 nan 8.240 nan 0.000 0.430 120 M N 0.242 119.711 119.600 -0.219 0.000 2.108 120 M HA 0.000 4.476 4.480 -0.008 0.000 0.261 120 M C 2.365 178.638 176.300 -0.046 0.000 1.066 120 M CA 1.206 56.376 55.300 -0.217 0.000 1.107 120 M CB -1.325 31.019 32.600 -0.426 0.000 1.356 120 M HN 0.206 nan 8.290 nan 0.000 0.406 121 L N 0.314 121.528 121.223 -0.015 0.000 1.994 121 L HA -0.124 4.212 4.340 -0.008 0.000 0.208 121 L C 2.248 179.196 176.870 0.130 0.000 1.071 121 L CA 1.717 56.602 54.840 0.075 0.000 0.745 121 L CB -0.550 41.533 42.059 0.040 0.000 0.892 121 L HN 0.188 nan 8.230 nan 0.000 0.431 122 I N -1.835 118.794 120.570 0.097 0.000 2.333 122 I HA -0.204 3.961 4.170 -0.008 0.000 0.246 122 I C 2.085 178.281 176.117 0.131 0.000 1.106 122 I CA 1.124 62.491 61.300 0.112 0.000 1.411 122 I CB -0.180 37.892 38.000 0.119 0.000 1.082 122 I HN 0.160 nan 8.210 nan 0.000 0.420 123 S N -0.409 115.355 115.700 0.107 0.000 2.458 123 S HA 0.035 4.500 4.470 -0.008 0.000 0.223 123 S C 1.687 176.366 174.600 0.131 0.000 1.019 123 S CA 0.500 58.771 58.200 0.119 0.000 0.937 123 S CB 0.510 63.741 63.200 0.052 0.000 0.788 123 S HN 0.181 nan 8.310 nan 0.000 0.511 124 V N -0.925 119.040 119.914 0.085 0.000 2.950 124 V HA 0.147 4.263 4.120 -0.008 0.000 0.231 124 V C 1.557 177.678 176.094 0.045 0.000 1.205 124 V CA 0.268 62.595 62.300 0.044 0.000 1.239 124 V CB -0.745 31.092 31.823 0.023 0.000 1.050 124 V HN 0.405 nan 8.190 nan 0.000 0.498 125 Y N 2.603 122.894 120.300 -0.015 0.000 2.293 125 Y HA -0.224 4.322 4.550 -0.007 0.000 0.291 125 Y C 2.806 178.709 175.900 0.007 0.000 1.137 125 Y CA 1.465 59.555 58.100 -0.016 0.000 1.202 125 Y CB -0.316 38.136 38.460 -0.014 0.000 0.990 125 Y HN 0.391 nan 8.280 nan 0.000 0.537 126 S N 0.053 115.769 115.700 0.026 0.000 2.380 126 S HA -0.297 4.168 4.470 -0.008 0.000 0.229 126 S C 1.985 176.562 174.600 -0.039 0.000 1.043 126 S CA 1.633 59.862 58.200 0.049 0.000 1.038 126 S CB -1.262 62.085 63.200 0.245 0.000 0.872 126 S HN 0.476 nan 8.310 nan 0.000 0.456 127 L N 2.149 123.248 121.223 -0.207 0.000 2.056 127 L HA -0.008 4.327 4.340 -0.008 0.000 0.207 127 L C 2.474 179.165 176.870 -0.298 0.000 1.078 127 L CA 2.319 56.882 54.840 -0.461 0.000 0.749 127 L CB -1.503 40.097 42.059 -0.766 0.000 0.901 127 L HN 0.350 nan 8.230 nan 0.000 0.433 128 T N 0.010 114.350 114.554 -0.357 0.000 2.708 128 T HA -0.131 4.214 4.350 -0.008 0.000 0.266 128 T C 1.925 176.378 174.700 -0.412 0.000 1.037 128 T CA 1.353 63.238 62.100 -0.358 0.000 1.146 128 T CB -0.584 68.061 68.868 -0.373 0.000 0.865 128 T HN 0.530 nan 8.240 nan 0.000 0.435 129 A N 1.114 123.558 122.820 -0.626 0.000 1.851 129 A HA -0.103 4.212 4.320 -0.008 0.000 0.216 129 A C 2.608 180.046 177.584 -0.243 0.000 1.195 129 A CA 1.760 53.540 52.037 -0.428 0.000 0.622 129 A CB -1.204 17.578 19.000 -0.363 0.000 0.831 129 A HN 0.336 nan 8.150 nan 0.000 0.444 130 V N 0.005 119.830 119.914 -0.148 0.000 2.343 130 V HA -0.223 3.892 4.120 -0.008 0.000 0.247 130 V C 2.808 178.812 176.094 -0.149 0.000 1.051 130 V CA 2.352 64.615 62.300 -0.063 0.000 1.036 130 V CB -0.801 31.131 31.823 0.183 0.000 0.654 130 V HN 0.581 nan 8.190 nan 0.000 0.451 131 S N -0.681 114.951 115.700 -0.113 0.000 2.382 131 S HA -0.233 4.232 4.470 -0.008 0.000 0.228 131 S C 2.066 176.584 174.600 -0.137 0.000 1.027 131 S CA 1.610 59.755 58.200 -0.091 0.000 0.991 131 S CB -0.410 62.737 63.200 -0.087 0.000 0.823 131 S HN 0.524 nan 8.310 nan 0.000 0.469 132 R N 1.158 121.552 120.500 -0.177 0.000 2.094 132 R HA -0.130 4.206 4.340 -0.008 0.000 0.239 132 R C 2.392 178.560 176.300 -0.221 0.000 1.137 132 R CA 1.630 57.630 56.100 -0.166 0.000 0.943 132 R CB -0.115 30.090 30.300 -0.158 0.000 0.850 132 R HN 0.314 nan 8.270 nan 0.000 0.433 133 R N -0.441 119.824 120.500 -0.392 0.000 2.073 133 R HA 0.027 4.362 4.340 -0.008 0.000 0.229 133 R C 2.351 178.339 176.300 -0.520 0.000 1.120 133 R CA 1.106 56.858 56.100 -0.579 0.000 0.967 133 R CB -0.316 29.341 30.300 -1.071 0.000 0.862 133 R HN 0.250 nan 8.270 nan 0.000 0.436 134 A N 1.368 123.914 122.820 -0.456 0.000 1.978 134 A HA -0.256 4.059 4.320 -0.008 0.000 0.220 134 A C 2.032 179.626 177.584 0.017 0.000 1.170 134 A CA 1.589 53.633 52.037 0.012 0.000 0.636 134 A CB -0.501 18.602 19.000 0.171 0.000 0.810 134 A HN 0.425 nan 8.150 nan 0.000 0.448 135 E N -0.190 119.982 120.200 -0.047 0.000 2.130 135 E HA -0.272 4.074 4.350 -0.008 0.000 0.196 135 E C 1.596 178.193 176.600 -0.005 0.000 0.998 135 E CA 1.515 57.902 56.400 -0.020 0.000 0.806 135 E CB -0.008 29.668 29.700 -0.040 0.000 0.738 135 E HN 0.410 nan 8.360 nan 0.000 0.459 136 K N 0.109 120.497 120.400 -0.021 0.000 2.097 136 K HA -0.120 4.195 4.320 -0.008 0.000 0.205 136 K C 2.011 178.634 176.600 0.039 0.000 1.050 136 K CA 0.730 57.019 56.287 0.002 0.000 0.938 136 K CB -0.396 32.097 32.500 -0.011 0.000 0.718 136 K HN 0.178 nan 8.250 nan 0.000 0.442 137 L N 0.024 121.291 121.223 0.074 0.000 2.554 137 L HA 0.151 4.486 4.340 -0.008 0.000 0.226 137 L C 1.638 178.560 176.870 0.086 0.000 1.137 137 L CA 0.962 55.867 54.840 0.108 0.000 0.863 137 L CB -0.296 41.876 42.059 0.188 0.000 0.985 137 L HN 0.076 nan 8.230 nan 0.000 0.451 138 M N -1.503 118.136 119.600 0.066 0.000 2.576 138 M HA 0.235 4.710 4.480 -0.008 0.000 0.322 138 M C 1.708 178.030 176.300 0.036 0.000 1.184 138 M CA -0.133 55.200 55.300 0.055 0.000 0.967 138 M CB 0.319 32.955 32.600 0.060 0.000 1.372 138 M HN 0.167 nan 8.290 nan 0.000 0.509 139 A N 0.176 123.015 122.820 0.030 0.000 2.131 139 A HA -0.162 4.153 4.320 -0.008 0.000 0.220 139 A C 1.448 179.043 177.584 0.018 0.000 1.158 139 A CA 1.741 53.791 52.037 0.021 0.000 0.665 139 A CB -0.425 18.586 19.000 0.018 0.000 0.795 139 A HN 0.376 nan 8.150 nan 0.000 0.460 140 D N -1.499 118.913 120.400 0.021 0.000 2.349 140 D HA 0.385 5.020 4.640 -0.008 0.000 0.224 140 D C 0.902 177.212 176.300 0.017 0.000 1.029 140 D CA 1.426 55.435 54.000 0.016 0.000 0.879 140 D CB 0.280 41.088 40.800 0.013 0.000 0.906 140 D HN 0.664 nan 8.370 nan 0.000 0.528 141 G N -1.938 106.875 108.800 0.023 0.000 2.497 141 G HA2 0.426 4.382 3.960 -0.008 0.000 0.686 141 G HA3 0.426 4.382 3.960 -0.008 0.000 0.686 141 G C -0.053 174.871 174.900 0.040 0.000 1.288 141 G CA -0.613 44.502 45.100 0.026 0.000 0.899 141 G HN 0.565 nan 8.290 nan 0.000 0.608 142 G N -1.650 107.178 108.800 0.046 0.000 2.315 142 G HA2 0.759 4.714 3.960 -0.008 0.000 0.294 142 G HA3 0.759 4.714 3.960 -0.008 0.000 0.294 142 G C -0.876 174.070 174.900 0.077 0.000 1.300 142 G CA 0.748 45.894 45.100 0.076 0.000 0.843 142 G HN 2.131 nan 8.290 nan 0.000 0.527 143 S N -0.767 115.005 115.700 0.121 0.000 2.594 143 S HA 0.748 5.213 4.470 -0.008 0.000 0.296 143 S C -0.741 173.937 174.600 0.131 0.000 1.124 143 S CA -0.657 57.604 58.200 0.101 0.000 1.011 143 S CB 0.716 63.970 63.200 0.090 0.000 1.016 143 S HN 0.611 nan 8.310 nan 0.000 0.485 144 I N 4.396 125.008 120.570 0.071 0.000 2.404 144 I HA 0.556 4.721 4.170 -0.008 0.000 0.293 144 I C -0.932 175.191 176.117 0.011 0.000 0.992 144 I CA -0.876 60.467 61.300 0.072 0.000 1.149 144 I CB 1.842 39.867 38.000 0.042 0.000 1.315 144 I HN 0.478 nan 8.210 nan 0.000 0.446 145 L N 5.663 126.913 121.223 0.045 0.000 2.408 145 L HA 0.689 5.024 4.340 -0.008 0.000 0.268 145 L C -0.460 176.436 176.870 0.043 0.000 0.986 145 L CA 0.185 55.011 54.840 -0.022 0.000 0.820 145 L CB 2.208 44.270 42.059 0.005 0.000 1.303 145 L HN 0.634 nan 8.230 nan 0.000 0.411 146 T N 3.865 118.418 114.554 -0.003 0.000 2.865 146 T HA 0.690 5.035 4.350 -0.008 0.000 0.294 146 T C -1.371 173.370 174.700 0.068 0.000 1.119 146 T CA -0.565 61.595 62.100 0.099 0.000 1.007 146 T CB 0.964 69.869 68.868 0.062 0.000 1.225 146 T HN 0.507 nan 8.240 nan 0.000 0.515 147 L N 2.038 123.339 121.223 0.129 0.000 2.329 147 L HA 0.693 5.029 4.340 -0.008 0.000 0.279 147 L C 0.331 177.281 176.870 0.132 0.000 1.014 147 L CA -0.710 54.197 54.840 0.112 0.000 0.814 147 L CB 2.022 44.150 42.059 0.115 0.000 1.257 147 L HN 0.692 nan 8.230 nan 0.000 0.424 148 T N 0.492 115.127 114.554 0.134 0.000 2.626 148 T HA 0.623 4.969 4.350 -0.008 0.000 0.279 148 T C -1.997 172.868 174.700 0.275 0.000 0.983 148 T CA -0.307 61.904 62.100 0.186 0.000 1.059 148 T CB 1.598 70.541 68.868 0.124 0.000 1.396 148 T HN 0.422 nan 8.240 nan 0.000 0.519 149 Y N -0.083 120.284 120.300 0.113 0.000 2.552 149 Y HA 0.409 4.953 4.550 -0.009 0.000 0.337 149 Y C -0.158 175.811 175.900 0.114 0.000 1.094 149 Y CA -1.428 56.716 58.100 0.073 0.000 1.028 149 Y CB 1.035 39.452 38.460 -0.073 0.000 1.321 149 Y HN 0.709 nan 8.280 nan 0.000 0.456 150 Y N 3.142 123.086 120.300 -0.594 0.000 2.465 150 Y HA -0.027 4.520 4.550 -0.006 0.000 0.289 150 Y C 1.894 177.562 175.900 -0.386 0.000 1.150 150 Y CA 2.197 60.072 58.100 -0.376 0.000 1.293 150 Y CB -0.354 37.927 38.460 -0.298 0.000 0.977 150 Y HN 0.851 nan 8.280 nan 0.000 0.556 151 G N -0.701 107.708 108.800 -0.651 0.000 2.535 151 G HA2 -0.145 3.810 3.960 -0.008 0.000 0.218 151 G HA3 -0.145 3.810 3.960 -0.008 0.000 0.218 151 G C 1.713 176.624 174.900 0.018 0.000 1.122 151 G CA 0.600 45.543 45.100 -0.260 0.000 0.769 151 G HN 0.545 nan 8.290 nan 0.000 0.549 152 A N 0.286 123.124 122.820 0.030 0.000 2.119 152 A HA 0.171 4.486 4.320 -0.008 0.000 0.216 152 A C 2.058 179.610 177.584 -0.054 0.000 1.152 152 A CA 1.432 53.497 52.037 0.047 0.000 0.708 152 A CB -0.025 19.029 19.000 0.090 0.000 0.805 152 A HN 0.460 nan 8.150 nan 0.000 0.460 153 E N -1.039 119.049 120.200 -0.186 0.000 2.290 153 E HA 0.106 4.452 4.350 -0.008 0.000 0.199 153 E C -0.186 176.222 176.600 -0.321 0.000 0.912 153 E CA 0.273 56.535 56.400 -0.230 0.000 0.924 153 E CB 0.350 29.894 29.700 -0.260 0.000 0.901 153 E HN 0.167 nan 8.360 nan 0.000 0.487 154 K N 1.130 121.227 120.400 -0.505 0.000 2.443 154 K HA 0.375 4.691 4.320 -0.008 0.000 0.251 154 K C -0.587 175.882 176.600 -0.219 0.000 0.972 154 K CA -0.921 55.151 56.287 -0.359 0.000 0.833 154 K CB 2.574 34.798 32.500 -0.459 0.000 1.317 154 K HN -0.166 nan 8.250 nan 0.000 0.441 155 V N 3.369 123.219 119.914 -0.107 0.000 2.458 155 V HA 0.037 4.153 4.120 -0.008 0.000 0.287 155 V C 0.303 176.391 176.094 -0.010 0.000 1.009 155 V CA 0.380 62.657 62.300 -0.039 0.000 1.091 155 V CB -0.300 31.514 31.823 -0.015 0.000 0.960 155 V HN 0.504 nan 8.190 nan 0.000 0.476 156 M N 6.521 126.139 119.600 0.030 0.000 2.456 156 M HA 0.515 4.991 4.480 -0.008 0.000 0.324 156 M C -2.486 173.899 176.300 0.140 0.000 1.124 156 M CA -2.607 52.733 55.300 0.067 0.000 0.959 156 M CB 1.369 33.985 32.600 0.026 0.000 1.692 156 M HN 0.265 nan 8.290 nan 0.000 0.444 157 P HA 0.113 nan 4.420 nan 0.000 0.268 157 P C -0.140 177.282 177.300 0.203 0.000 1.208 157 P CA 0.308 63.491 63.100 0.139 0.000 0.777 157 P CB 0.319 32.097 31.700 0.129 0.000 0.875 158 N N -0.184 118.624 118.700 0.179 0.000 2.721 158 N HA -0.262 4.473 4.740 -0.008 0.000 0.249 158 N C -0.077 175.598 175.510 0.274 0.000 1.072 158 N CA 0.911 54.072 53.050 0.186 0.000 0.710 158 N CB -1.433 37.157 38.487 0.171 0.000 0.993 158 N HN 0.549 nan 8.380 nan 0.000 0.547 159 Y N -0.131 120.231 120.300 0.104 0.000 2.652 159 Y HA 0.100 4.646 4.550 -0.007 0.000 0.274 159 Y C 1.385 177.343 175.900 0.097 0.000 1.148 159 Y CA 0.880 59.045 58.100 0.108 0.000 1.219 159 Y CB 0.356 38.928 38.460 0.186 0.000 1.337 159 Y HN 0.011 nan 8.280 nan 0.000 0.490 160 N N -0.107 118.693 118.700 0.168 0.000 1.211 160 N HA -0.346 4.390 4.740 -0.008 0.000 0.135 160 N C 1.312 176.900 175.510 0.130 0.000 0.603 160 N CA 2.232 55.393 53.050 0.184 0.000 0.964 160 N CB -1.509 37.114 38.487 0.226 0.000 1.307 160 N HN 0.250 nan 8.380 nan 0.000 0.501 161 V N 0.555 120.607 119.914 0.231 0.000 2.913 161 V HA -0.118 3.997 4.120 -0.008 0.000 0.260 161 V C 2.326 178.396 176.094 -0.040 0.000 1.098 161 V CA 2.332 64.771 62.300 0.232 0.000 1.121 161 V CB -0.353 31.629 31.823 0.265 0.000 0.714 161 V HN 0.487 nan 8.190 nan 0.000 0.487 162 M N 0.663 120.106 119.600 -0.262 0.000 2.254 162 M HA 0.117 4.592 4.480 -0.008 0.000 0.265 162 M C 1.959 178.042 176.300 -0.362 0.000 1.066 162 M CA 1.959 56.965 55.300 -0.491 0.000 1.123 162 M CB -1.092 30.920 32.600 -0.980 0.000 1.388 162 M HN 0.295 nan 8.290 nan 0.000 0.425 163 G N -0.657 108.029 108.800 -0.190 0.000 2.491 163 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.218 163 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.218 163 G C 1.426 176.365 174.900 0.065 0.000 1.180 163 G CA 1.330 46.568 45.100 0.231 0.000 0.774 163 G HN 0.394 nan 8.290 nan 0.000 0.562 164 V N 1.612 121.508 119.914 -0.030 0.000 2.287 164 V HA -0.156 3.960 4.120 -0.008 0.000 0.248 164 V C 3.351 179.454 176.094 0.015 0.000 1.053 164 V CA 2.150 64.443 62.300 -0.011 0.000 1.027 164 V CB -1.001 30.847 31.823 0.042 0.000 0.646 164 V HN 0.506 nan 8.190 nan 0.000 0.447 165 A N -0.344 122.463 122.820 -0.021 0.000 1.883 165 A HA -0.212 4.103 4.320 -0.008 0.000 0.217 165 A C 2.275 179.870 177.584 0.017 0.000 1.186 165 A CA 1.750 53.762 52.037 -0.042 0.000 0.624 165 A CB -0.429 18.518 19.000 -0.087 0.000 0.822 165 A HN 0.423 nan 8.150 nan 0.000 0.444 166 K N -0.141 120.298 120.400 0.066 0.000 2.148 166 K HA 0.011 4.326 4.320 -0.008 0.000 0.204 166 K C 2.213 178.868 176.600 0.090 0.000 1.050 166 K CA 1.135 57.495 56.287 0.121 0.000 0.942 166 K CB -0.699 31.951 32.500 0.250 0.000 0.724 166 K HN 0.464 nan 8.250 nan 0.000 0.446 167 A N 1.640 124.504 122.820 0.073 0.000 1.908 167 A HA -0.123 4.192 4.320 -0.008 0.000 0.218 167 A C 2.427 180.040 177.584 0.049 0.000 1.181 167 A CA 2.074 54.142 52.037 0.052 0.000 0.627 167 A CB -0.538 18.483 19.000 0.034 0.000 0.818 167 A HN 0.299 nan 8.150 nan 0.000 0.445 168 A N -0.610 122.235 122.820 0.042 0.000 1.898 168 A HA -0.004 4.312 4.320 -0.008 0.000 0.216 168 A C 2.126 179.729 177.584 0.032 0.000 1.181 168 A CA 1.653 53.711 52.037 0.034 0.000 0.620 168 A CB -0.635 18.375 19.000 0.017 0.000 0.819 168 A HN 0.648 nan 8.150 nan 0.000 0.442 169 L N 0.255 121.495 121.223 0.029 0.000 2.012 169 L HA -0.203 4.133 4.340 -0.008 0.000 0.210 169 L C 2.244 179.124 176.870 0.018 0.000 1.073 169 L CA 2.529 57.378 54.840 0.015 0.000 0.748 169 L CB -0.638 41.440 42.059 0.031 0.000 0.891 169 L HN 0.539 nan 8.230 nan 0.000 0.431 170 E N -0.653 119.568 120.200 0.035 0.000 2.077 170 E HA -0.225 4.120 4.350 -0.008 0.000 0.193 170 E C 2.163 178.794 176.600 0.052 0.000 0.989 170 E CA 1.122 57.540 56.400 0.031 0.000 0.800 170 E CB -0.335 29.386 29.700 0.035 0.000 0.746 170 E HN 0.666 nan 8.360 nan 0.000 0.452 171 A N 1.447 124.316 122.820 0.082 0.000 1.902 171 A HA -0.213 4.102 4.320 -0.008 0.000 0.217 171 A C 2.344 180.066 177.584 0.229 0.000 1.181 171 A CA 1.943 54.075 52.037 0.158 0.000 0.623 171 A CB -0.680 18.419 19.000 0.165 0.000 0.818 171 A HN 0.338 nan 8.150 nan 0.000 0.443 172 S N -0.313 115.463 115.700 0.128 0.000 2.382 172 S HA -0.124 4.342 4.470 -0.008 0.000 0.228 172 S C 1.747 176.398 174.600 0.086 0.000 1.027 172 S CA 1.412 59.675 58.200 0.106 0.000 0.991 172 S CB -0.944 62.265 63.200 0.015 0.000 0.823 172 S HN 0.254 nan 8.310 nan 0.000 0.469 173 V N 2.321 122.254 119.914 0.032 0.000 2.392 173 V HA -0.214 3.901 4.120 -0.008 0.000 0.249 173 V C 2.704 178.800 176.094 0.003 0.000 1.059 173 V CA 2.263 64.558 62.300 -0.008 0.000 1.051 173 V CB -0.735 31.064 31.823 -0.039 0.000 0.658 173 V HN 0.550 nan 8.190 nan 0.000 0.455 174 K N -1.198 119.215 120.400 0.022 0.000 2.001 174 K HA -0.145 4.171 4.320 -0.008 0.000 0.208 174 K C 2.168 178.708 176.600 -0.099 0.000 1.048 174 K CA 1.773 58.027 56.287 -0.056 0.000 0.932 174 K CB -0.391 32.049 32.500 -0.101 0.000 0.715 174 K HN 0.430 nan 8.250 nan 0.000 0.437 175 Y N 1.455 121.747 120.300 -0.013 0.000 2.165 175 Y HA -0.201 4.344 4.550 -0.008 0.000 0.286 175 Y C 2.149 178.038 175.900 -0.018 0.000 1.155 175 Y CA 1.180 59.273 58.100 -0.010 0.000 1.164 175 Y CB -0.297 38.160 38.460 -0.005 0.000 0.978 175 Y HN -0.022 nan 8.280 nan 0.000 0.513 176 L N -1.045 120.246 121.223 0.114 0.000 2.046 176 L HA -0.254 4.082 4.340 -0.008 0.000 0.208 176 L C 2.714 179.588 176.870 0.007 0.000 1.077 176 L CA 1.006 55.869 54.840 0.039 0.000 0.747 176 L CB -0.896 41.163 42.059 0.000 0.000 0.896 176 L HN 0.241 nan 8.230 nan 0.000 0.432 177 A N -0.240 122.574 122.820 -0.010 0.000 1.927 177 A HA -0.211 4.104 4.320 -0.008 0.000 0.220 177 A C 2.316 179.885 177.584 -0.024 0.000 1.185 177 A CA 2.281 54.304 52.037 -0.024 0.000 0.639 177 A CB -0.935 18.042 19.000 -0.038 0.000 0.820 177 A HN 0.232 nan 8.150 nan 0.000 0.451 178 V N 0.260 120.153 119.914 -0.035 0.000 2.379 178 V HA -0.201 3.914 4.120 -0.008 0.000 0.245 178 V C 2.190 178.281 176.094 -0.005 0.000 1.044 178 V CA 2.136 64.416 62.300 -0.033 0.000 1.036 178 V CB -0.805 30.978 31.823 -0.067 0.000 0.664 178 V HN 0.493 nan 8.190 nan 0.000 0.453 179 D N 0.316 120.724 120.400 0.014 0.000 2.104 179 D HA -0.130 4.505 4.640 -0.008 0.000 0.194 179 D C 1.964 178.268 176.300 0.006 0.000 0.994 179 D CA 1.524 55.534 54.000 0.018 0.000 0.830 179 D CB -0.110 40.706 40.800 0.026 0.000 0.959 179 D HN 0.356 nan 8.370 nan 0.000 0.452 180 L N -0.299 120.925 121.223 0.002 0.000 2.513 180 L HA 0.217 4.552 4.340 -0.008 0.000 0.222 180 L C 2.418 179.288 176.870 0.001 0.000 1.096 180 L CA 0.335 55.175 54.840 0.000 0.000 0.857 180 L CB -0.163 41.895 42.059 -0.001 0.000 1.026 180 L HN 0.000 nan 8.230 nan 0.000 0.469 181 G N 1.763 110.561 108.800 -0.003 0.000 2.440 181 G HA2 -0.193 3.762 3.960 -0.008 0.000 0.218 181 G HA3 -0.193 3.762 3.960 -0.008 0.000 0.218 181 G C -0.693 174.206 174.900 -0.001 0.000 1.154 181 G CA 0.717 45.815 45.100 -0.003 0.000 0.767 181 G HN 0.310 nan 8.290 nan 0.000 0.552 182 P HA -0.019 nan 4.420 nan 0.000 0.222 182 P C 1.301 178.603 177.300 0.003 0.000 1.147 182 P CA 0.868 63.968 63.100 0.001 0.000 0.790 182 P CB 0.098 31.799 31.700 0.001 0.000 0.780 183 Q N -1.031 118.771 119.800 0.004 0.000 2.228 183 Q HA 0.109 4.445 4.340 -0.008 0.000 0.211 183 Q C 0.035 176.040 176.000 0.008 0.000 0.890 183 Q CA -0.237 55.570 55.803 0.006 0.000 0.953 183 Q CB -0.754 27.988 28.738 0.007 0.000 1.053 183 Q HN 0.074 nan 8.270 nan 0.000 0.471 184 N N 0.688 119.392 118.700 0.006 0.000 2.710 184 N HA -0.202 4.534 4.740 -0.008 0.000 0.249 184 N C -1.303 174.215 175.510 0.013 0.000 1.059 184 N CA 0.542 53.596 53.050 0.007 0.000 0.720 184 N CB -0.809 37.682 38.487 0.007 0.000 0.983 184 N HN 0.349 nan 8.380 nan 0.000 0.544 185 I N 0.796 121.374 120.570 0.013 0.000 2.336 185 I HA 0.286 4.451 4.170 -0.008 0.000 0.292 185 I C 0.583 176.707 176.117 0.011 0.000 0.991 185 I CA -0.633 60.678 61.300 0.019 0.000 1.227 185 I CB 1.314 39.326 38.000 0.020 0.000 1.366 185 I HN 0.013 nan 8.210 nan 0.000 0.466 186 R N 5.103 125.611 120.500 0.014 0.000 2.604 186 R HA 0.778 5.113 4.340 -0.008 0.000 0.287 186 R C -1.208 175.088 176.300 -0.008 0.000 0.970 186 R CA -0.866 55.236 56.100 0.003 0.000 0.946 186 R CB 2.309 32.614 30.300 0.009 0.000 1.127 186 R HN 0.324 nan 8.270 nan 0.000 0.473 187 V N 2.456 122.350 119.914 -0.032 0.000 2.638 187 V HA 0.488 4.604 4.120 -0.008 0.000 0.306 187 V C -0.479 175.543 176.094 -0.120 0.000 1.052 187 V CA -0.939 61.323 62.300 -0.063 0.000 0.885 187 V CB 1.901 33.694 31.823 -0.050 0.000 0.999 187 V HN 0.800 nan 8.190 nan 0.000 0.424 188 N N 1.626 120.197 118.700 -0.213 0.000 2.708 188 N HA 0.814 5.550 4.740 -0.008 0.000 0.257 188 N C -1.125 174.148 175.510 -0.395 0.000 1.373 188 N CA -0.422 52.391 53.050 -0.395 0.000 0.843 188 N CB 2.697 40.686 38.487 -0.830 0.000 1.503 188 N HN 0.873 nan 8.380 nan 0.000 0.504 189 A N 0.911 123.500 122.820 -0.385 0.000 2.414 189 A HA 0.725 5.040 4.320 -0.008 0.000 0.306 189 A C -0.862 176.604 177.584 -0.197 0.000 1.054 189 A CA -0.556 51.344 52.037 -0.228 0.000 0.724 189 A CB 0.858 19.798 19.000 -0.101 0.000 1.267 189 A HN 0.559 nan 8.150 nan 0.000 0.418 190 I N 1.731 122.257 120.570 -0.073 0.000 2.321 190 I HA 0.266 4.431 4.170 -0.008 0.000 0.291 190 I C 0.649 176.797 176.117 0.052 0.000 0.998 190 I CA -0.281 61.059 61.300 0.066 0.000 1.227 190 I CB 1.940 40.041 38.000 0.168 0.000 1.368 190 I HN 0.564 nan 8.210 nan 0.000 0.466 191 S N 6.144 121.843 115.700 -0.001 0.000 2.485 191 S HA 0.533 4.998 4.470 -0.008 0.000 0.312 191 S C 0.135 174.812 174.600 0.128 0.000 1.102 191 S CA -0.678 57.546 58.200 0.040 0.000 1.066 191 S CB -0.067 63.060 63.200 -0.122 0.000 1.102 191 S HN 0.648 nan 8.310 nan 0.000 0.519 192 A N 4.272 127.202 122.820 0.183 0.000 2.354 192 A HA 0.684 5.000 4.320 -0.008 0.000 0.269 192 A C 0.962 178.700 177.584 0.257 0.000 1.109 192 A CA -0.189 51.957 52.037 0.182 0.000 0.800 192 A CB 0.152 19.242 19.000 0.151 0.000 1.045 192 A HN 0.906 nan 8.150 nan 0.000 0.489 193 G N 1.260 110.178 108.800 0.195 0.000 2.684 193 G HA2 0.480 4.436 3.960 -0.008 0.000 0.255 193 G HA3 0.480 4.436 3.960 -0.008 0.000 0.255 193 G C -2.400 172.603 174.900 0.171 0.000 1.219 193 G CA -0.969 44.247 45.100 0.193 0.000 0.901 193 G HN 0.615 nan 8.290 nan 0.000 0.548 194 P HA 0.317 nan 4.420 nan 0.000 0.275 194 P C -0.621 176.751 177.300 0.120 0.000 1.228 194 P CA 0.001 63.161 63.100 0.101 0.000 0.786 194 P CB 1.254 32.913 31.700 -0.069 0.000 0.927 195 I N 1.912 122.641 120.570 0.264 0.000 2.436 195 I HA 0.245 4.410 4.170 -0.008 0.000 0.289 195 I C 0.760 177.050 176.117 0.289 0.000 1.010 195 I CA -1.228 60.189 61.300 0.196 0.000 1.098 195 I CB 1.833 39.916 38.000 0.137 0.000 1.266 195 I HN 0.125 nan 8.210 nan 0.000 0.434 196 K N 3.733 124.245 120.400 0.187 0.000 2.466 196 K HA 0.046 4.361 4.320 -0.008 0.000 0.278 196 K C -0.081 176.610 176.600 0.152 0.000 1.048 196 K CA 0.638 57.040 56.287 0.191 0.000 1.088 196 K CB 0.569 33.123 32.500 0.091 0.000 0.884 196 K HN 0.676 nan 8.250 nan 0.000 0.478 205 D N 0.082 120.567 120.400 0.142 0.000 2.911 205 D HA -0.229 4.407 4.640 -0.008 0.000 0.227 205 D C 0.925 177.367 176.300 0.236 0.000 1.164 205 D CA 1.337 55.433 54.000 0.159 0.000 0.782 205 D CB -0.860 40.008 40.800 0.112 0.000 1.094 205 D HN 0.436 nan 8.370 nan 0.000 0.425 206 F N 0.703 120.703 119.950 0.083 0.000 2.325 206 F HA 0.023 4.544 4.527 -0.010 0.000 0.299 206 F C 2.174 178.023 175.800 0.082 0.000 1.090 206 F CA 0.907 58.948 58.000 0.068 0.000 1.392 206 F CB 0.158 39.177 39.000 0.032 0.000 1.053 206 F HN -0.057 nan 8.300 nan 0.000 0.521 207 R N -0.683 119.894 120.500 0.127 0.000 2.096 207 R HA -0.222 4.113 4.340 -0.008 0.000 0.235 207 R C 2.096 178.417 176.300 0.036 0.000 1.127 207 R CA 1.673 57.808 56.100 0.058 0.000 0.968 207 R CB -1.601 28.771 30.300 0.119 0.000 0.861 207 R HN 0.482 nan 8.270 nan 0.000 0.440 208 Y N 1.368 121.658 120.300 -0.015 0.000 2.163 208 Y HA -0.110 4.436 4.550 -0.006 0.000 0.288 208 Y C 2.146 178.054 175.900 0.014 0.000 1.136 208 Y CA 1.258 59.376 58.100 0.029 0.000 1.147 208 Y CB -0.435 38.046 38.460 0.034 0.000 0.987 208 Y HN -0.131 nan 8.280 nan 0.000 0.509 209 I N 0.074 120.506 120.570 -0.231 0.000 2.163 209 I HA -0.352 3.814 4.170 -0.008 0.000 0.243 209 I C 2.417 178.322 176.117 -0.353 0.000 1.085 209 I CA 1.506 62.593 61.300 -0.356 0.000 1.347 209 I CB -0.503 37.343 38.000 -0.257 0.000 1.044 209 I HN 0.292 nan 8.210 nan 0.000 0.408 210 L N 0.889 121.838 121.223 -0.457 0.000 2.012 210 L HA -0.271 4.064 4.340 -0.008 0.000 0.210 210 L C 3.147 179.882 176.870 -0.224 0.000 1.073 210 L CA 2.035 56.649 54.840 -0.376 0.000 0.748 210 L CB -0.937 40.885 42.059 -0.394 0.000 0.891 210 L HN 0.251 nan 8.230 nan 0.000 0.431 211 K N -0.579 119.726 120.400 -0.158 0.000 2.097 211 K HA -0.257 4.058 4.320 -0.008 0.000 0.206 211 K C 1.793 178.374 176.600 -0.031 0.000 1.049 211 K CA 1.489 57.714 56.287 -0.104 0.000 0.933 211 K CB -1.543 30.993 32.500 0.059 0.000 0.717 211 K HN 0.543 nan 8.250 nan 0.000 0.442 212 W N 1.810 122.959 121.300 -0.252 0.000 2.355 212 W HA -0.212 4.443 4.660 -0.008 0.000 0.309 212 W C 1.675 178.114 176.519 -0.132 0.000 1.206 212 W CA 1.811 59.031 57.345 -0.208 0.000 1.284 212 W CB -0.161 29.035 29.460 -0.439 0.000 1.145 212 W HN 0.467 nan 8.180 nan 0.000 0.502 213 N N 0.414 119.060 118.700 -0.090 0.000 2.069 213 N HA -0.243 4.493 4.740 -0.008 0.000 0.191 213 N C 1.689 177.117 175.510 -0.137 0.000 1.031 213 N CA 1.736 54.698 53.050 -0.146 0.000 0.852 213 N CB -0.743 37.621 38.487 -0.206 0.000 1.018 213 N HN 0.361 nan 8.380 nan 0.000 0.423 214 E N 0.051 120.128 120.200 -0.205 0.000 2.097 214 E HA -0.209 4.137 4.350 -0.008 0.000 0.196 214 E C 1.303 177.720 176.600 -0.305 0.000 1.000 214 E CA 1.319 57.550 56.400 -0.282 0.000 0.804 214 E CB 0.029 29.483 29.700 -0.410 0.000 0.740 214 E HN 0.410 nan 8.360 nan 0.000 0.454 215 Y N -0.289 119.889 120.300 -0.203 0.000 2.397 215 Y HA 0.066 4.612 4.550 -0.005 0.000 0.292 215 Y C 1.708 177.437 175.900 -0.284 0.000 1.115 215 Y CA 1.157 59.112 58.100 -0.242 0.000 1.208 215 Y CB 0.093 38.373 38.460 -0.300 0.000 1.046 215 Y HN 0.091 nan 8.280 nan 0.000 0.552 216 N N -0.530 118.048 118.700 -0.202 0.000 2.414 216 N HA 0.202 4.937 4.740 -0.008 0.000 0.177 216 N C 0.454 175.914 175.510 -0.082 0.000 1.062 216 N CA 0.354 53.272 53.050 -0.220 0.000 0.890 216 N CB 0.105 38.336 38.487 -0.426 0.000 1.070 216 N HN 0.057 nan 8.380 nan 0.000 0.454 217 A N 1.834 124.662 122.820 0.014 0.000 2.546 217 A HA 0.132 4.447 4.320 -0.008 0.000 0.243 217 A C -1.349 176.203 177.584 -0.053 0.000 1.063 217 A CA -0.898 51.158 52.037 0.033 0.000 0.757 217 A CB 0.049 19.092 19.000 0.070 0.000 0.991 217 A HN 0.033 nan 8.150 nan 0.000 0.503 218 P HA -0.221 nan 4.420 nan 0.000 0.219 218 P C 1.036 178.298 177.300 -0.063 0.000 1.161 218 P CA 1.481 64.528 63.100 -0.088 0.000 0.909 218 P CB 0.007 31.643 31.700 -0.107 0.000 0.793 219 L N -2.146 119.047 121.223 -0.050 0.000 2.599 219 L HA 0.123 4.458 4.340 -0.008 0.000 0.230 219 L C 0.443 177.284 176.870 -0.048 0.000 1.141 219 L CA 0.049 54.864 54.840 -0.042 0.000 0.877 219 L CB -0.364 41.676 42.059 -0.031 0.000 1.009 219 L HN -0.024 nan 8.230 nan 0.000 0.447 220 R N 1.383 121.848 120.500 -0.058 0.000 3.525 220 R HA -0.164 4.172 4.340 -0.008 0.000 0.276 220 R C -0.287 175.954 176.300 -0.098 0.000 1.116 220 R CA 0.698 56.750 56.100 -0.080 0.000 0.745 220 R CB -2.087 28.174 30.300 -0.066 0.000 1.185 220 R HN 0.652 nan 8.270 nan 0.000 0.454 221 R N -2.637 117.811 120.500 -0.085 0.000 2.690 221 R HA 0.377 4.712 4.340 -0.008 0.000 0.269 221 R C -0.675 175.585 176.300 -0.067 0.000 1.037 221 R CA -0.576 55.471 56.100 -0.087 0.000 0.877 221 R CB 0.877 31.141 30.300 -0.060 0.000 1.255 221 R HN 0.008 nan 8.270 nan 0.000 0.467 222 T N -0.856 113.657 114.554 -0.069 0.000 2.913 222 T HA 0.424 4.769 4.350 -0.008 0.000 0.287 222 T C 0.990 175.685 174.700 -0.007 0.000 1.008 222 T CA -0.540 61.533 62.100 -0.045 0.000 1.067 222 T CB 1.320 70.153 68.868 -0.059 0.000 0.996 222 T HN 0.622 nan 8.240 nan 0.000 0.513 223 V N 0.610 120.535 119.914 0.018 0.000 3.051 223 V HA 0.665 4.780 4.120 -0.008 0.000 0.306 223 V C 0.518 176.640 176.094 0.046 0.000 1.083 223 V CA -0.523 61.798 62.300 0.035 0.000 1.104 223 V CB 0.344 32.199 31.823 0.053 0.000 1.027 223 V HN 1.253 nan 8.190 nan 0.000 0.483 224 T N 0.520 115.102 114.554 0.047 0.000 2.949 224 T HA 0.558 4.903 4.350 -0.008 0.000 0.287 224 T C 1.120 175.861 174.700 0.067 0.000 1.034 224 T CA -0.125 62.009 62.100 0.056 0.000 1.018 224 T CB 1.479 70.376 68.868 0.047 0.000 1.135 224 T HN 1.043 nan 8.240 nan 0.000 0.532 225 I N -1.658 118.960 120.570 0.080 0.000 2.614 225 I HA 0.021 4.186 4.170 -0.008 0.000 0.258 225 I C 1.192 177.352 176.117 0.072 0.000 1.189 225 I CA 1.276 62.630 61.300 0.090 0.000 1.462 225 I CB -0.563 37.512 38.000 0.125 0.000 1.092 225 I HN 0.403 nan 8.210 nan 0.000 0.442 226 D N 1.594 122.031 120.400 0.062 0.000 2.123 226 D HA -0.124 4.511 4.640 -0.008 0.000 0.200 226 D C 2.142 178.463 176.300 0.035 0.000 0.976 226 D CA 1.229 55.252 54.000 0.039 0.000 0.831 226 D CB -0.050 40.772 40.800 0.036 0.000 0.974 226 D HN 0.510 nan 8.370 nan 0.000 0.469 227 E N 0.065 120.290 120.200 0.040 0.000 2.017 227 E HA -0.130 4.216 4.350 -0.008 0.000 0.193 227 E C 2.203 178.836 176.600 0.056 0.000 0.997 227 E CA 0.931 57.355 56.400 0.039 0.000 0.804 227 E CB -0.000 29.721 29.700 0.036 0.000 0.757 227 E HN 0.065 nan 8.360 nan 0.000 0.448 228 V N 0.913 120.869 119.914 0.069 0.000 2.490 228 V HA -0.203 3.912 4.120 -0.008 0.000 0.250 228 V C 2.300 178.449 176.094 0.092 0.000 1.061 228 V CA 1.860 64.215 62.300 0.092 0.000 1.064 228 V CB -1.018 30.863 31.823 0.097 0.000 0.670 228 V HN 0.424 nan 8.190 nan 0.000 0.461 229 G N -0.164 108.673 108.800 0.063 0.000 2.418 229 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.217 229 G HA3 -0.234 3.721 3.960 -0.008 0.000 0.217 229 G C 1.197 176.120 174.900 0.038 0.000 1.158 229 G CA 0.996 46.119 45.100 0.038 0.000 0.771 229 G HN 0.512 nan 8.290 nan 0.000 0.545 230 D N 0.077 120.501 120.400 0.039 0.000 2.183 230 D HA -0.042 4.593 4.640 -0.008 0.000 0.203 230 D C 2.734 179.081 176.300 0.077 0.000 0.969 230 D CA 0.347 54.368 54.000 0.036 0.000 0.842 230 D CB -0.212 40.599 40.800 0.019 0.000 0.957 230 D HN 0.215 nan 8.370 nan 0.000 0.484 231 V N 0.930 120.915 119.914 0.117 0.000 2.343 231 V HA -0.145 3.970 4.120 -0.008 0.000 0.247 231 V C 2.572 178.836 176.094 0.284 0.000 1.051 231 V CA 1.971 64.397 62.300 0.210 0.000 1.036 231 V CB -1.079 30.907 31.823 0.272 0.000 0.654 231 V HN 0.235 nan 8.190 nan 0.000 0.451 232 G N 0.364 109.300 108.800 0.226 0.000 2.476 232 G HA2 -0.313 3.643 3.960 -0.008 0.000 0.218 232 G HA3 -0.313 3.643 3.960 -0.008 0.000 0.218 232 G C 1.587 176.547 174.900 0.099 0.000 1.164 232 G CA 1.384 46.599 45.100 0.192 0.000 0.768 232 G HN 0.443 nan 8.290 nan 0.000 0.560 233 L N -0.139 121.106 121.223 0.037 0.000 2.013 233 L HA -0.126 4.209 4.340 -0.008 0.000 0.212 233 L C 2.528 179.387 176.870 -0.019 0.000 1.073 233 L CA 2.236 57.056 54.840 -0.035 0.000 0.753 233 L CB -1.105 40.940 42.059 -0.025 0.000 0.890 233 L HN 0.394 nan 8.230 nan 0.000 0.432 234 Y N -0.668 119.568 120.300 -0.107 0.000 2.165 234 Y HA -0.286 4.258 4.550 -0.011 0.000 0.286 234 Y C 2.137 177.909 175.900 -0.213 0.000 1.155 234 Y CA 1.890 59.873 58.100 -0.194 0.000 1.164 234 Y CB -0.750 37.535 38.460 -0.291 0.000 0.978 234 Y HN 0.207 nan 8.280 nan 0.000 0.513 235 F N -0.007 119.784 119.950 -0.265 0.000 2.234 235 F HA -0.142 4.383 4.527 -0.004 0.000 0.299 235 F C 2.122 177.752 175.800 -0.283 0.000 1.087 235 F CA 1.250 59.028 58.000 -0.370 0.000 1.340 235 F CB -0.528 38.374 39.000 -0.163 0.000 1.031 235 F HN 0.071 nan 8.300 nan 0.000 0.500 236 L N -0.907 120.264 121.223 -0.087 0.000 2.240 236 L HA -0.026 4.310 4.340 -0.008 0.000 0.211 236 L C 1.498 178.250 176.870 -0.198 0.000 1.106 236 L CA 0.353 55.055 54.840 -0.229 0.000 0.793 236 L CB -0.780 40.942 42.059 -0.561 0.000 0.927 236 L HN 0.093 nan 8.230 nan 0.000 0.446 237 S N -1.270 114.324 115.700 -0.178 0.000 2.655 237 S HA 0.073 4.538 4.470 -0.008 0.000 0.265 237 S C 0.654 175.181 174.600 -0.123 0.000 1.240 237 S CA -0.646 57.478 58.200 -0.127 0.000 0.986 237 S CB 1.074 64.221 63.200 -0.088 0.000 0.985 237 S HN 0.055 nan 8.310 nan 0.000 0.562 238 D N 0.344 120.699 120.400 -0.075 0.000 2.347 238 D HA 0.072 4.708 4.640 -0.008 0.000 0.215 238 D C 1.737 177.998 176.300 -0.066 0.000 0.976 238 D CA 0.388 54.351 54.000 -0.062 0.000 0.884 238 D CB -0.379 40.402 40.800 -0.032 0.000 0.915 238 D HN 0.466 nan 8.370 nan 0.000 0.526 239 L N 0.805 121.996 121.223 -0.054 0.000 2.081 239 L HA -0.168 4.167 4.340 -0.008 0.000 0.212 239 L C 1.860 178.712 176.870 -0.030 0.000 1.080 239 L CA 1.372 56.225 54.840 0.022 0.000 0.754 239 L CB -0.587 41.577 42.059 0.175 0.000 0.893 239 L HN 0.061 nan 8.230 nan 0.000 0.433 240 S N -1.396 114.080 115.700 -0.372 0.000 2.618 240 S HA 0.098 4.563 4.470 -0.008 0.000 0.242 240 S C 1.526 175.998 174.600 -0.214 0.000 0.972 240 S CA -0.466 57.404 58.200 -0.549 0.000 1.004 240 S CB 0.019 62.505 63.200 -1.190 0.000 0.778 240 S HN 0.254 nan 8.310 nan 0.000 0.459 241 R N 1.805 122.236 120.500 -0.114 0.000 2.139 241 R HA -0.108 4.228 4.340 -0.008 0.000 0.243 241 R C 1.730 178.010 176.300 -0.033 0.000 1.145 241 R CA 1.772 57.838 56.100 -0.057 0.000 0.976 241 R CB -0.264 30.015 30.300 -0.033 0.000 0.866 241 R HN 0.686 nan 8.270 nan 0.000 0.449 242 S N -1.437 114.248 115.700 -0.026 0.000 2.557 242 S HA 0.171 4.636 4.470 -0.008 0.000 0.223 242 S C 0.202 174.805 174.600 0.005 0.000 0.969 242 S CA -0.626 57.571 58.200 -0.005 0.000 0.927 242 S CB 0.800 64.002 63.200 0.004 0.000 0.806 242 S HN -0.098 nan 8.310 nan 0.000 0.489 243 V N 1.666 121.581 119.914 0.002 0.000 2.384 243 V HA 0.754 4.870 4.120 -0.008 0.000 0.287 243 V C -0.115 176.014 176.094 0.058 0.000 1.020 243 V CA -0.177 62.150 62.300 0.044 0.000 0.850 243 V CB 1.215 33.080 31.823 0.071 0.000 0.987 243 V HN 0.440 nan 8.190 nan 0.000 0.436 244 T N 2.530 117.110 114.554 0.043 0.000 2.840 244 T HA 0.589 4.935 4.350 -0.008 0.000 0.317 244 T C 0.475 175.174 174.700 -0.001 0.000 1.401 244 T CA 0.636 62.745 62.100 0.015 0.000 1.028 244 T CB 1.502 70.369 68.868 -0.001 0.000 1.317 244 T HN 1.774 nan 8.240 nan 0.000 0.495 245 G N 2.097 110.880 108.800 -0.028 0.000 2.198 245 G HA2 -0.176 3.779 3.960 -0.008 0.000 0.260 245 G HA3 -0.176 3.779 3.960 -0.008 0.000 0.260 245 G C -0.208 174.678 174.900 -0.022 0.000 1.025 245 G CA 0.874 45.953 45.100 -0.035 0.000 0.769 245 G HN 0.876 nan 8.290 nan 0.000 0.507 246 E N -0.509 119.677 120.200 -0.023 0.000 2.183 246 E HA 0.612 4.958 4.350 -0.008 0.000 0.271 246 E C -0.098 176.490 176.600 -0.020 0.000 0.919 246 E CA -0.766 55.648 56.400 0.023 0.000 0.781 246 E CB 1.799 31.569 29.700 0.117 0.000 1.140 246 E HN 0.261 nan 8.360 nan 0.000 0.402 247 V N 4.811 124.725 119.914 0.000 0.000 2.333 247 V HA 0.249 4.364 4.120 -0.008 0.000 0.274 247 V C -0.674 175.387 176.094 -0.056 0.000 1.028 247 V CA -0.672 61.591 62.300 -0.062 0.000 0.851 247 V CB 0.626 32.391 31.823 -0.098 0.000 1.000 247 V HN 0.666 nan 8.190 nan 0.000 0.456 248 H N 3.516 122.521 119.070 -0.109 0.000 2.504 248 H HA 0.517 5.066 4.556 -0.012 0.000 0.322 248 H C -0.380 174.880 175.328 -0.112 0.000 1.055 248 H CA -0.705 55.353 56.048 0.016 0.000 1.231 248 H CB 0.652 30.666 29.762 0.421 0.000 1.417 248 H HN 0.731 nan 8.280 nan 0.000 0.472 249 H N 3.194 122.077 119.070 -0.311 0.000 2.668 249 H HA 0.487 5.037 4.556 -0.009 0.000 0.303 249 H C -0.331 174.808 175.328 -0.316 0.000 1.074 249 H CA 0.092 55.956 56.048 -0.307 0.000 1.406 249 H CB 1.050 30.467 29.762 -0.575 0.000 1.442 249 H HN 0.688 nan 8.280 nan 0.000 0.482 250 A N 3.655 126.457 122.820 -0.030 0.000 2.923 250 A HA 0.224 4.539 4.320 -0.008 0.000 0.343 250 A C -0.265 177.363 177.584 0.073 0.000 1.199 250 A CA -0.665 51.375 52.037 0.005 0.000 0.878 250 A CB -0.178 18.851 19.000 0.049 0.000 1.104 250 A HN 0.835 nan 8.150 nan 0.000 0.483 251 D N -0.861 119.594 120.400 0.092 0.000 2.822 251 D HA 0.100 4.736 4.640 -0.008 0.000 0.327 251 D C 0.163 176.521 176.300 0.097 0.000 1.577 251 D CA 0.345 54.415 54.000 0.116 0.000 0.785 251 D CB -0.838 40.065 40.800 0.171 0.000 1.199 251 D HN 0.131 nan 8.370 nan 0.000 0.443 252 S N -0.346 115.389 115.700 0.058 0.000 3.445 252 S HA -0.080 4.385 4.470 -0.008 0.000 0.319 252 S C 1.451 176.059 174.600 0.012 0.000 1.209 252 S CA 1.527 59.743 58.200 0.027 0.000 0.934 252 S CB -1.579 61.629 63.200 0.013 0.000 0.999 252 S HN 1.553 nan 8.310 nan 0.000 0.582 253 G N -1.032 107.787 108.800 0.031 0.000 2.141 253 G HA2 -0.413 3.542 3.960 -0.008 0.000 0.242 253 G HA3 -0.413 3.542 3.960 -0.008 0.000 0.242 253 G C 0.325 175.082 174.900 -0.239 0.000 0.982 253 G CA 0.813 45.858 45.100 -0.092 0.000 0.662 253 G HN 0.796 nan 8.290 nan 0.000 0.527 254 Y N 1.966 122.156 120.300 -0.183 0.000 2.165 254 Y HA -0.236 4.309 4.550 -0.009 0.000 0.286 254 Y C 2.800 178.411 175.900 -0.482 0.000 1.155 254 Y CA 2.571 60.513 58.100 -0.263 0.000 1.164 254 Y CB -0.230 38.120 38.460 -0.184 0.000 0.978 254 Y HN 0.698 nan 8.280 nan 0.000 0.513 255 H N -0.794 117.851 119.070 -0.708 0.000 2.518 255 H HA -0.104 4.446 4.556 -0.009 0.000 0.294 255 H C 1.967 176.930 175.328 -0.608 0.000 1.083 255 H CA 1.703 57.105 56.048 -1.076 0.000 1.264 255 H CB -1.372 27.738 29.762 -1.087 0.000 1.370 255 H HN 0.421 nan 8.280 nan 0.000 0.560 256 V N -0.790 118.546 119.914 -0.963 0.000 3.129 256 V HA 0.114 4.229 4.120 -0.008 0.000 0.259 256 V C 1.136 176.993 176.094 -0.395 0.000 1.116 256 V CA -0.050 61.900 62.300 -0.583 0.000 1.127 256 V CB -0.379 31.115 31.823 -0.549 0.000 0.742 256 V HN 0.043 nan 8.190 nan 0.000 0.474 257 I N 2.852 123.119 120.570 -0.504 0.000 2.363 257 I HA 0.326 4.491 4.170 -0.008 0.000 0.292 257 I C 1.532 177.499 176.117 -0.250 0.000 1.075 257 I CA 0.769 61.838 61.300 -0.385 0.000 1.333 257 I CB 0.266 37.954 38.000 -0.521 0.000 1.415 257 I HN 0.282 nan 8.210 nan 0.000 0.502 258 G N 6.360 115.086 108.800 -0.123 0.000 3.042 258 G HA2 0.250 4.205 3.960 -0.008 0.000 0.212 258 G HA3 0.250 4.205 3.960 -0.008 0.000 0.212 258 G C 0.355 175.263 174.900 0.013 0.000 1.166 258 G CA 0.061 45.140 45.100 -0.035 0.000 0.767 258 G HN 0.555 nan 8.290 nan 0.000 0.546 259 M N 0.000 119.611 119.600 0.018 0.000 2.572 259 M HA 0.000 4.475 4.480 -0.008 0.000 0.227 259 M CA 0.000 55.351 55.300 0.085 0.000 0.988 259 M CB 0.000 32.631 32.600 0.051 0.000 1.302 259 M HN 0.000 nan 8.290 nan 0.000 0.411