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 2hzk_1_D DATA FIRST_RESID 28 DATA SEQUENCE SAPKVTWRLA SSFPKSLDTI FGGAEVLSKX LSEATDGNFQ IQVFSAGELV DATA SEQUENCE PGLQAADAVT EGTVECCHTV GYYYWGKDPT FALAAAVPFS LSARGINAWH DATA SEQUENCE YHGGGIDLYN EFLSQHNIVA FPGGNTGVQX GGWFRREINT VADXQGLKXR DATA SEQUENCE VGGFAGKVXE RLGVVPQQIA GGDIYPALEK GTIDATEWVG PYDDEKLGFF DATA SEQUENCE KVAPYYYYPG WWEGGPTVHF XFNKSAYEGL TPTYQSLLRT ACHAADANXL DATA SEQUENCE QLYDWKNPTA IKSLVAQGTQ LRPFSPEILQ ACFEAANEVY AEXEASNPAF DATA SEQUENCE KKIWDSIKAF RSEHYTWAQI AEYNYDTFXX VQQNAGKL 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.517 174.600 -0.138 0.000 1.055 28 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 28 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 29 A N 2.910 125.617 122.820 -0.188 0.000 2.337 29 A HA 1.022 5.342 4.320 0.000 0.000 0.331 29 A C -2.844 174.582 177.584 -0.262 0.000 1.137 29 A CA -1.782 50.045 52.037 -0.350 0.000 0.807 29 A CB 0.046 18.588 19.000 -0.763 0.000 1.250 29 A HN 0.485 nan 8.150 nan 0.000 0.468 30 P HA 0.045 nan 4.420 nan 0.000 0.265 30 P C -0.383 176.832 177.300 -0.140 0.000 1.187 30 P CA -0.042 62.954 63.100 -0.174 0.000 0.766 30 P CB 0.424 32.021 31.700 -0.172 0.000 0.820 31 K N 2.287 122.643 120.400 -0.074 0.000 2.412 31 K HA 0.154 4.474 4.320 0.000 0.000 0.281 31 K C -0.784 175.761 176.600 -0.092 0.000 1.027 31 K CA 0.033 56.295 56.287 -0.042 0.000 0.989 31 K CB 0.330 32.822 32.500 -0.013 0.000 0.935 31 K HN 0.190 nan 8.250 nan 0.000 0.475 32 V N 3.691 123.511 119.914 -0.157 0.000 2.409 32 V HA 0.252 4.372 4.120 0.000 0.000 0.291 32 V C -0.307 175.682 176.094 -0.175 0.000 1.020 32 V CA -0.636 61.451 62.300 -0.355 0.000 0.848 32 V CB 1.819 33.062 31.823 -0.967 0.000 0.990 32 V HN 0.760 nan 8.190 nan 0.000 0.430 33 T N 4.507 119.053 114.554 -0.013 0.000 3.068 33 T HA 0.372 4.722 4.350 0.000 0.000 0.364 33 T C -0.942 173.990 174.700 0.387 0.000 1.161 33 T CA -0.334 61.857 62.100 0.152 0.000 1.155 33 T CB 0.172 69.121 68.868 0.136 0.000 1.060 33 T HN 0.524 nan 8.240 nan 0.000 0.513 34 W N 2.003 123.417 121.300 0.189 0.000 2.576 34 W HA 0.629 5.289 4.660 -0.000 0.000 0.360 34 W C 0.330 176.991 176.519 0.236 0.000 1.109 34 W CA -1.688 55.785 57.345 0.212 0.000 1.237 34 W CB 0.880 30.505 29.460 0.274 0.000 1.369 34 W HN 0.283 nan 8.180 nan 0.000 0.609 35 R N 1.750 122.517 120.500 0.445 0.000 2.562 35 R HA 0.647 4.987 4.340 0.000 0.000 0.298 35 R C -1.107 175.409 176.300 0.361 0.000 0.961 35 R CA -1.192 55.168 56.100 0.433 0.000 0.881 35 R CB 2.218 32.708 30.300 0.317 0.000 1.159 35 R HN 0.431 nan 8.270 nan 0.000 0.450 36 L N 1.815 123.296 121.223 0.430 0.000 2.313 36 L HA 0.625 4.965 4.340 0.000 0.000 0.283 36 L C -0.832 176.265 176.870 0.378 0.000 1.013 36 L CA -0.486 54.557 54.840 0.339 0.000 0.816 36 L CB 1.581 43.827 42.059 0.312 0.000 1.236 36 L HN 0.783 nan 8.230 nan 0.000 0.419 37 A N 3.765 126.735 122.820 0.251 0.000 2.249 37 A HA 0.526 4.846 4.320 0.000 0.000 0.314 37 A C -0.164 177.559 177.584 0.232 0.000 1.290 37 A CA -0.333 51.840 52.037 0.228 0.000 0.893 37 A CB 1.045 20.106 19.000 0.102 0.000 1.165 37 A HN 0.670 nan 8.150 nan 0.000 0.530 38 S N 1.722 117.609 115.700 0.312 0.000 2.584 38 S HA 0.271 4.742 4.470 0.000 0.000 0.273 38 S C 1.173 175.819 174.600 0.077 0.000 1.311 38 S CA -0.252 58.135 58.200 0.312 0.000 1.034 38 S CB 0.776 64.340 63.200 0.607 0.000 0.939 38 S HN 0.666 nan 8.310 nan 0.000 0.513 39 S N 2.871 118.408 115.700 -0.272 0.000 2.607 39 S HA 0.214 4.684 4.470 0.000 0.000 0.224 39 S C -0.467 173.806 174.600 -0.544 0.000 0.969 39 S CA 0.291 58.183 58.200 -0.513 0.000 0.927 39 S CB -0.341 62.455 63.200 -0.674 0.000 0.772 39 S HN 0.604 nan 8.310 nan 0.000 0.533 40 F N 1.959 122.068 119.950 0.266 0.000 2.508 40 F HA 0.504 5.031 4.527 0.000 0.000 0.325 40 F C -2.403 173.507 175.800 0.184 0.000 1.090 40 F CA -3.175 54.976 58.000 0.253 0.000 0.945 40 F CB 0.764 39.958 39.000 0.323 0.000 1.156 40 F HN -0.194 nan 8.300 nan 0.000 0.463 41 P HA 0.173 nan 4.420 nan 0.000 0.276 41 P C -0.057 177.166 177.300 -0.128 0.000 1.244 41 P CA -0.440 62.686 63.100 0.042 0.000 0.801 41 P CB 1.300 33.059 31.700 0.098 0.000 1.006 42 K N 0.648 120.801 120.400 -0.412 0.000 2.211 42 K HA -0.113 4.207 4.320 0.000 0.000 0.204 42 K C 2.033 178.593 176.600 -0.066 0.000 1.047 42 K CA 2.015 57.998 56.287 -0.508 0.000 0.935 42 K CB -0.459 31.792 32.500 -0.415 0.000 0.728 42 K HN 0.553 nan 8.250 nan 0.000 0.452 43 S N 0.789 116.495 115.700 0.010 0.000 2.419 43 S HA -0.119 4.351 4.470 0.000 0.000 0.233 43 S C 1.055 175.758 174.600 0.173 0.000 1.016 43 S CA 0.577 58.831 58.200 0.090 0.000 0.974 43 S CB -0.116 63.141 63.200 0.095 0.000 0.786 43 S HN 0.091 nan 8.310 nan 0.000 0.492 44 L N 4.066 125.422 121.223 0.221 0.000 2.423 44 L HA 0.254 4.594 4.340 0.000 0.000 0.249 44 L C 1.133 178.184 176.870 0.302 0.000 1.276 44 L CA -0.432 54.572 54.840 0.274 0.000 1.199 44 L CB 0.055 42.275 42.059 0.268 0.000 1.407 44 L HN 0.321 nan 8.230 nan 0.000 0.410 45 D N -1.182 119.395 120.400 0.295 0.000 2.178 45 D HA -0.163 4.478 4.640 0.000 0.000 0.202 45 D C 1.092 177.547 176.300 0.258 0.000 0.974 45 D CA 1.324 55.509 54.000 0.308 0.000 0.841 45 D CB 0.126 41.083 40.800 0.262 0.000 0.953 45 D HN 0.385 nan 8.370 nan 0.000 0.478 46 T N 0.995 115.664 114.554 0.191 0.000 2.896 46 T HA 0.076 4.426 4.350 0.000 0.000 0.263 46 T C 2.259 176.988 174.700 0.048 0.000 1.050 46 T CA 0.391 62.483 62.100 -0.014 0.000 1.140 46 T CB 0.066 68.677 68.868 -0.428 0.000 0.877 46 T HN 0.158 nan 8.240 nan 0.000 0.457 47 I N 0.344 120.977 120.570 0.106 0.000 2.206 47 I HA -0.029 4.141 4.170 0.000 0.000 0.239 47 I C 2.133 178.261 176.117 0.017 0.000 1.078 47 I CA 1.048 62.310 61.300 -0.063 0.000 1.367 47 I CB -0.391 37.364 38.000 -0.408 0.000 1.078 47 I HN 0.116 nan 8.210 nan 0.000 0.413 48 F N 2.230 122.206 119.950 0.044 0.000 2.120 48 F HA -0.217 4.310 4.527 0.000 0.000 0.300 48 F C 2.255 178.198 175.800 0.238 0.000 1.095 48 F CA 1.740 59.901 58.000 0.268 0.000 1.249 48 F CB -0.910 38.249 39.000 0.266 0.000 0.995 48 F HN 0.024 nan 8.300 nan 0.000 0.480 49 G N -0.422 108.410 108.800 0.054 0.000 2.462 49 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 49 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 49 G C 1.943 176.785 174.900 -0.098 0.000 1.121 49 G CA 0.693 45.760 45.100 -0.055 0.000 0.758 49 G HN 0.684 nan 8.290 nan 0.000 0.559 50 G N 1.140 109.928 108.800 -0.021 0.000 2.469 50 G HA2 -0.041 3.919 3.960 0.000 0.000 0.220 50 G HA3 -0.041 3.919 3.960 0.000 0.000 0.220 50 G C 1.990 176.857 174.900 -0.054 0.000 1.136 50 G CA 1.531 46.628 45.100 -0.004 0.000 0.759 50 G HN 0.658 nan 8.290 nan 0.000 0.562 51 A N 0.754 123.441 122.820 -0.223 0.000 1.930 51 A HA 0.050 4.370 4.320 0.000 0.000 0.217 51 A C 2.163 179.668 177.584 -0.133 0.000 1.175 51 A CA 1.775 53.761 52.037 -0.086 0.000 0.627 51 A CB -0.301 18.650 19.000 -0.081 0.000 0.815 51 A HN 0.469 nan 8.150 nan 0.000 0.443 52 E N -0.253 119.816 120.200 -0.218 0.000 2.110 52 E HA -0.118 4.232 4.350 0.000 0.000 0.193 52 E C 1.942 178.484 176.600 -0.097 0.000 0.988 52 E CA 1.222 57.535 56.400 -0.146 0.000 0.804 52 E CB -0.290 29.334 29.700 -0.126 0.000 0.745 52 E HN 0.394 nan 8.360 nan 0.000 0.458 53 V N 1.472 121.340 119.914 -0.077 0.000 2.295 53 V HA -0.251 3.869 4.120 0.000 0.000 0.246 53 V C 2.316 178.358 176.094 -0.088 0.000 1.049 53 V CA 1.551 63.817 62.300 -0.056 0.000 1.024 53 V CB -0.419 31.393 31.823 -0.018 0.000 0.648 53 V HN 0.219 nan 8.190 nan 0.000 0.447 54 L N 0.145 121.304 121.223 -0.107 0.000 2.012 54 L HA -0.162 4.178 4.340 0.000 0.000 0.210 54 L C 2.670 179.384 176.870 -0.260 0.000 1.073 54 L CA 2.523 57.221 54.840 -0.237 0.000 0.748 54 L CB -0.837 40.903 42.059 -0.531 0.000 0.891 54 L HN 0.340 nan 8.230 nan 0.000 0.431 55 S N -0.682 114.893 115.700 -0.207 0.000 2.359 55 S HA -0.227 4.243 4.470 0.000 0.000 0.224 55 S C 1.455 175.953 174.600 -0.171 0.000 1.035 55 S CA 1.093 59.184 58.200 -0.180 0.000 1.018 55 S CB -0.333 62.805 63.200 -0.104 0.000 0.876 55 S HN 0.486 nan 8.310 nan 0.000 0.448 59 S N 0.504 116.069 115.700 -0.223 0.000 2.355 59 S HA -0.123 4.347 4.470 0.000 0.000 0.222 59 S C 1.523 176.068 174.600 -0.092 0.000 1.031 59 S CA 1.988 60.115 58.200 -0.122 0.000 0.993 59 S CB 0.026 63.173 63.200 -0.087 0.000 0.859 59 S HN 0.392 nan 8.310 nan 0.000 0.453 60 E N 0.648 120.790 120.200 -0.097 0.000 2.110 60 E HA -0.062 4.288 4.350 0.000 0.000 0.193 60 E C 2.132 178.691 176.600 -0.069 0.000 0.988 60 E CA 1.018 57.375 56.400 -0.072 0.000 0.804 60 E CB -0.244 29.413 29.700 -0.071 0.000 0.745 60 E HN 0.623 nan 8.360 nan 0.000 0.458 61 A N 0.932 123.695 122.820 -0.096 0.000 2.206 61 A HA -0.054 4.266 4.320 0.000 0.000 0.211 61 A C 1.891 179.443 177.584 -0.053 0.000 1.158 61 A CA 1.372 53.361 52.037 -0.080 0.000 0.761 61 A CB -0.195 18.740 19.000 -0.109 0.000 0.801 61 A HN 0.297 nan 8.150 nan 0.000 0.473 62 T N -5.106 109.416 114.554 -0.053 0.000 3.170 62 T HA 0.265 4.615 4.350 0.000 0.000 0.288 62 T C 0.084 174.796 174.700 0.020 0.000 0.992 62 T CA 0.529 62.632 62.100 0.003 0.000 0.909 62 T CB -0.006 68.853 68.868 -0.016 0.000 1.133 62 T HN 0.211 nan 8.240 nan 0.000 0.530 63 D N 1.576 121.974 120.400 -0.004 0.000 2.701 63 D HA -0.145 4.495 4.640 0.000 0.000 0.235 63 D C 1.343 177.647 176.300 0.007 0.000 1.155 63 D CA 1.859 55.859 54.000 0.000 0.000 0.649 63 D CB -1.573 39.232 40.800 0.008 0.000 1.050 63 D HN 1.119 nan 8.370 nan 0.000 0.425 64 G N -0.233 108.567 108.800 -0.001 0.000 2.179 64 G HA2 -0.436 3.524 3.960 0.000 0.000 0.260 64 G HA3 -0.436 3.524 3.960 0.000 0.000 0.260 64 G C 0.989 175.907 174.900 0.030 0.000 0.977 64 G CA 0.737 45.841 45.100 0.008 0.000 0.641 64 G HN 0.577 nan 8.290 nan 0.000 0.533 65 N N -0.763 117.967 118.700 0.051 0.000 2.300 65 N HA 0.102 4.842 4.740 0.000 0.000 0.179 65 N C 0.385 175.953 175.510 0.097 0.000 1.016 65 N CA 0.595 53.696 53.050 0.085 0.000 0.876 65 N CB -0.098 38.476 38.487 0.145 0.000 0.979 65 N HN 0.321 nan 8.380 nan 0.000 0.432 66 F N 2.130 121.977 119.950 -0.171 0.000 2.293 66 F HA 0.455 4.982 4.527 0.000 0.000 0.370 66 F C -0.850 174.803 175.800 -0.244 0.000 1.090 66 F CA -0.966 56.834 58.000 -0.332 0.000 1.133 66 F CB 0.060 38.641 39.000 -0.697 0.000 1.360 66 F HN -0.063 nan 8.300 nan 0.000 0.489 67 Q N 6.316 126.230 119.800 0.189 0.000 2.322 67 Q HA 0.567 4.907 4.340 0.000 0.000 0.265 67 Q C -0.905 175.193 176.000 0.163 0.000 0.985 67 Q CA -0.562 55.303 55.803 0.103 0.000 0.849 67 Q CB 2.838 31.622 28.738 0.078 0.000 1.274 67 Q HN 0.546 nan 8.270 nan 0.000 0.449 68 I N 2.462 123.099 120.570 0.112 0.000 2.382 68 I HA 0.203 4.373 4.170 0.000 0.000 0.286 68 I C -0.323 175.879 176.117 0.142 0.000 1.002 68 I CA -0.581 60.846 61.300 0.213 0.000 1.135 68 I CB 1.703 39.824 38.000 0.202 0.000 1.288 68 I HN 0.477 nan 8.210 nan 0.000 0.448 69 Q N 6.013 125.929 119.800 0.192 0.000 2.294 69 Q HA 0.399 4.739 4.340 0.000 0.000 0.257 69 Q C -1.310 174.704 176.000 0.024 0.000 0.955 69 Q CA -0.491 55.350 55.803 0.063 0.000 0.936 69 Q CB 1.493 30.293 28.738 0.103 0.000 1.188 69 Q HN 0.498 nan 8.270 nan 0.000 0.420 70 V N 5.684 125.532 119.914 -0.111 0.000 2.439 70 V HA 0.397 4.517 4.120 0.000 0.000 0.282 70 V C -0.637 175.382 176.094 -0.125 0.000 1.039 70 V CA -0.317 61.989 62.300 0.010 0.000 0.913 70 V CB 0.613 32.438 31.823 0.004 0.000 0.983 70 V HN 0.619 nan 8.190 nan 0.000 0.460 71 F N 2.451 122.563 119.950 0.269 0.000 2.482 71 F HA 0.540 5.067 4.527 0.000 0.000 0.331 71 F C 0.767 176.786 175.800 0.365 0.000 1.115 71 F CA -0.516 57.645 58.000 0.268 0.000 0.955 71 F CB 2.045 41.150 39.000 0.176 0.000 1.136 71 F HN 0.552 nan 8.300 nan 0.000 0.452 72 S N 1.869 117.844 115.700 0.458 0.000 2.624 72 S HA 0.704 5.174 4.470 0.000 0.000 0.263 72 S C 0.155 174.885 174.600 0.217 0.000 1.287 72 S CA -0.801 57.576 58.200 0.294 0.000 0.990 72 S CB 1.075 64.145 63.200 -0.216 0.000 0.950 72 S HN 0.922 nan 8.310 nan 0.000 0.561 73 A N 0.355 123.268 122.820 0.155 0.000 2.567 73 A HA 0.468 4.788 4.320 0.000 0.000 0.240 73 A C 1.578 179.202 177.584 0.066 0.000 1.053 73 A CA 0.272 52.364 52.037 0.091 0.000 0.755 73 A CB -1.608 17.423 19.000 0.052 0.000 0.978 73 A HN 2.424 nan 8.150 nan 0.000 0.507 74 G N 1.736 110.567 108.800 0.052 0.000 2.253 74 G HA2 -0.284 3.676 3.960 0.000 0.000 0.251 74 G HA3 -0.284 3.676 3.960 0.000 0.000 0.251 74 G C 0.793 175.723 174.900 0.048 0.000 0.998 74 G CA 0.804 45.925 45.100 0.037 0.000 0.621 74 G HN 0.758 nan 8.290 nan 0.000 0.524 75 E N -0.656 119.599 120.200 0.092 0.000 2.072 75 E HA 0.078 4.428 4.350 0.000 0.000 0.191 75 E C 2.290 178.902 176.600 0.020 0.000 0.985 75 E CA 1.256 57.726 56.400 0.117 0.000 0.801 75 E CB -0.042 29.826 29.700 0.281 0.000 0.750 75 E HN 0.415 nan 8.360 nan 0.000 0.452 76 L N -0.710 120.488 121.223 -0.042 0.000 2.349 76 L HA 0.114 4.454 4.340 0.000 0.000 0.200 76 L C 0.624 177.451 176.870 -0.071 0.000 1.064 76 L CA 0.512 55.265 54.840 -0.145 0.000 0.821 76 L CB 0.583 42.468 42.059 -0.291 0.000 1.027 76 L HN -0.046 nan 8.230 nan 0.000 0.476 77 V N -5.263 114.632 119.914 -0.032 0.000 3.114 77 V HA 0.653 4.773 4.120 0.000 0.000 0.308 77 V C -2.746 173.345 176.094 -0.005 0.000 1.168 77 V CA -2.310 59.978 62.300 -0.021 0.000 1.015 77 V CB 1.246 33.054 31.823 -0.025 0.000 1.050 77 V HN -0.126 nan 8.190 nan 0.000 0.433 78 P HA 0.174 nan 4.420 nan 0.000 0.266 78 P C 1.159 178.443 177.300 -0.027 0.000 1.193 78 P CA 0.985 64.074 63.100 -0.019 0.000 0.770 78 P CB 0.725 32.408 31.700 -0.028 0.000 0.836 79 G N 2.222 110.994 108.800 -0.046 0.000 2.476 79 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 79 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 79 G C 1.152 175.988 174.900 -0.107 0.000 1.164 79 G CA 0.567 45.616 45.100 -0.084 0.000 0.768 79 G HN 0.478 nan 8.290 nan 0.000 0.560 80 L N -0.159 120.977 121.223 -0.145 0.000 2.551 80 L HA 0.050 4.390 4.340 0.000 0.000 0.228 80 L C 2.493 179.386 176.870 0.037 0.000 1.153 80 L CA 0.482 55.232 54.840 -0.149 0.000 0.851 80 L CB -0.071 41.848 42.059 -0.233 0.000 0.959 80 L HN 0.295 nan 8.230 nan 0.000 0.451 81 Q N -0.625 119.188 119.800 0.023 0.000 2.247 81 Q HA 0.171 4.511 4.340 0.000 0.000 0.204 81 Q C 2.102 178.115 176.000 0.020 0.000 0.872 81 Q CA 0.303 56.124 55.803 0.031 0.000 0.951 81 Q CB 0.507 29.243 28.738 -0.005 0.000 1.099 81 Q HN 0.474 nan 8.270 nan 0.000 0.501 82 A N 1.119 123.970 122.820 0.052 0.000 1.877 82 A HA -0.150 4.170 4.320 0.000 0.000 0.216 82 A C 2.246 179.810 177.584 -0.034 0.000 1.186 82 A CA 1.724 53.776 52.037 0.025 0.000 0.620 82 A CB -0.550 18.478 19.000 0.047 0.000 0.822 82 A HN 0.407 nan 8.150 nan 0.000 0.443 83 A N -0.168 122.589 122.820 -0.104 0.000 1.902 83 A HA -0.168 4.152 4.320 0.000 0.000 0.217 83 A C 1.783 179.211 177.584 -0.259 0.000 1.181 83 A CA 1.900 53.744 52.037 -0.323 0.000 0.623 83 A CB -0.610 17.837 19.000 -0.922 0.000 0.818 83 A HN 0.444 nan 8.150 nan 0.000 0.443 84 D N 0.155 120.427 120.400 -0.214 0.000 2.123 84 D HA -0.090 4.550 4.640 0.000 0.000 0.196 84 D C 2.226 178.474 176.300 -0.087 0.000 0.992 84 D CA 1.590 55.511 54.000 -0.132 0.000 0.833 84 D CB -0.420 40.330 40.800 -0.084 0.000 0.954 84 D HN 0.415 nan 8.370 nan 0.000 0.455 85 A N 0.371 123.148 122.820 -0.072 0.000 1.933 85 A HA -0.144 4.176 4.320 0.000 0.000 0.218 85 A C 2.509 180.054 177.584 -0.065 0.000 1.175 85 A CA 1.270 53.273 52.037 -0.057 0.000 0.628 85 A CB -0.633 18.340 19.000 -0.046 0.000 0.814 85 A HN 0.161 nan 8.150 nan 0.000 0.444 86 V N -0.685 119.182 119.914 -0.079 0.000 2.270 86 V HA -0.211 3.909 4.120 0.000 0.000 0.245 86 V C 2.711 178.759 176.094 -0.076 0.000 1.043 86 V CA 2.428 64.678 62.300 -0.084 0.000 1.014 86 V CB -1.336 30.429 31.823 -0.097 0.000 0.645 86 V HN 0.569 nan 8.190 nan 0.000 0.447 87 T N -0.035 114.472 114.554 -0.078 0.000 2.699 87 T HA -0.242 4.108 4.350 0.000 0.000 0.268 87 T C 1.673 176.346 174.700 -0.044 0.000 1.036 87 T CA 1.893 63.961 62.100 -0.054 0.000 1.147 87 T CB -0.286 68.555 68.868 -0.044 0.000 0.862 87 T HN 0.619 nan 8.240 nan 0.000 0.446 88 E N -0.136 120.035 120.200 -0.047 0.000 2.481 88 E HA 0.225 4.575 4.350 0.000 0.000 0.195 88 E C 1.507 178.084 176.600 -0.039 0.000 1.047 88 E CA 0.240 56.617 56.400 -0.038 0.000 0.867 88 E CB 0.025 29.703 29.700 -0.036 0.000 0.858 88 E HN 0.525 nan 8.360 nan 0.000 0.513 89 G N 1.276 110.047 108.800 -0.049 0.000 2.143 89 G HA2 -0.331 3.629 3.960 0.000 0.000 0.248 89 G HA3 -0.331 3.629 3.960 0.000 0.000 0.248 89 G C 0.986 175.856 174.900 -0.051 0.000 0.991 89 G CA 0.767 45.834 45.100 -0.054 0.000 0.689 89 G HN 0.293 nan 8.290 nan 0.000 0.522 90 T N -0.896 113.629 114.554 -0.049 0.000 2.821 90 T HA 0.223 4.573 4.350 0.000 0.000 0.267 90 T C 1.402 176.070 174.700 -0.053 0.000 1.046 90 T CA 1.809 63.881 62.100 -0.047 0.000 1.139 90 T CB -0.071 68.769 68.868 -0.048 0.000 0.871 90 T HN 1.501 nan 8.240 nan 0.000 0.454 91 V N -1.127 118.752 119.914 -0.059 0.000 3.102 91 V HA 0.635 4.755 4.120 0.000 0.000 0.312 91 V C 0.177 176.207 176.094 -0.107 0.000 1.135 91 V CA -1.015 61.253 62.300 -0.054 0.000 1.022 91 V CB 2.211 34.021 31.823 -0.022 0.000 1.056 91 V HN -0.134 nan 8.190 nan 0.000 0.436 92 E N 0.476 120.575 120.200 -0.168 0.000 2.299 92 E HA 0.223 4.573 4.350 0.000 0.000 0.193 92 E C 0.474 176.915 176.600 -0.266 0.000 0.998 92 E CA 1.376 57.530 56.400 -0.411 0.000 0.851 92 E CB 0.181 29.239 29.700 -1.071 0.000 0.795 92 E HN 1.036 nan 8.360 nan 0.000 0.492 93 C N -1.933 117.314 119.300 -0.088 0.000 3.312 93 C HA 0.812 5.272 4.460 0.000 0.000 0.332 93 C C -0.525 174.465 174.990 -0.001 0.000 1.340 93 C CA -1.639 57.330 59.018 -0.082 0.000 1.265 93 C CB 0.672 28.388 27.740 -0.040 0.000 1.563 93 C HN 0.372 nan 8.230 nan 0.000 0.471 94 C N 0.053 119.337 119.300 -0.026 0.000 3.236 94 C HA 0.926 5.386 4.460 0.000 0.000 0.312 94 C C -1.011 174.107 174.990 0.212 0.000 1.374 94 C CA -0.337 58.741 59.018 0.099 0.000 1.455 94 C CB 0.992 28.760 27.740 0.047 0.000 1.834 94 C HN 1.376 nan 8.230 nan 0.000 0.460 95 H N 0.198 119.346 119.070 0.130 0.000 2.658 95 H HA 0.792 5.348 4.556 0.000 0.000 0.337 95 H C -0.378 175.023 175.328 0.122 0.000 1.009 95 H CA 0.754 56.861 56.048 0.098 0.000 1.231 95 H CB 1.546 31.409 29.762 0.169 0.000 1.508 95 H HN 1.158 nan 8.280 nan 0.000 0.517 96 T N 3.214 117.734 114.554 -0.056 0.000 2.711 96 T HA 0.476 4.826 4.350 0.000 0.000 0.302 96 T C -1.432 173.224 174.700 -0.073 0.000 1.373 96 T CA -0.214 61.821 62.100 -0.108 0.000 1.000 96 T CB 0.564 69.467 68.868 0.059 0.000 1.483 96 T HN 0.472 nan 8.240 nan 0.000 0.499 97 V N 1.335 121.038 119.914 -0.352 0.000 2.417 97 V HA 0.759 4.879 4.120 0.000 0.000 0.291 97 V C 1.508 177.362 176.094 -0.400 0.000 1.024 97 V CA 0.099 62.080 62.300 -0.531 0.000 0.861 97 V CB 0.741 31.885 31.823 -1.132 0.000 0.985 97 V HN 1.052 nan 8.190 nan 0.000 0.436 98 G N 3.597 112.417 108.800 0.032 0.000 2.475 98 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 98 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 98 G C 0.993 176.088 174.900 0.325 0.000 1.125 98 G CA 1.715 47.033 45.100 0.364 0.000 0.755 98 G HN 1.205 nan 8.290 nan 0.000 0.565 99 Y N -1.383 119.047 120.300 0.216 0.000 2.574 99 Y HA 0.117 4.667 4.550 0.000 0.000 0.294 99 Y C 2.073 178.092 175.900 0.198 0.000 1.142 99 Y CA -0.326 57.925 58.100 0.252 0.000 1.314 99 Y CB -0.614 37.959 38.460 0.188 0.000 0.991 99 Y HN 0.156 nan 8.280 nan 0.000 0.555 100 Y N -0.183 119.939 120.300 -0.296 0.000 2.465 100 Y HA -0.188 4.362 4.550 0.000 0.000 0.289 100 Y C 0.646 176.154 175.900 -0.653 0.000 1.150 100 Y CA 0.502 58.278 58.100 -0.541 0.000 1.293 100 Y CB -0.922 36.971 38.460 -0.944 0.000 0.977 100 Y HN 0.314 nan 8.280 nan 0.000 0.556 101 Y N -2.956 117.433 120.300 0.148 0.000 2.636 101 Y HA 0.031 4.581 4.550 0.000 0.000 0.260 101 Y C 1.808 177.797 175.900 0.148 0.000 1.177 101 Y CA -1.405 56.643 58.100 -0.087 0.000 1.209 101 Y CB -0.888 37.120 38.460 -0.753 0.000 1.166 101 Y HN 0.202 nan 8.280 nan 0.000 0.531 102 W N 1.454 122.881 121.300 0.212 0.000 2.321 102 W HA -0.209 4.451 4.660 0.000 0.000 0.306 102 W C 1.651 178.258 176.519 0.146 0.000 1.217 102 W CA 2.160 59.638 57.345 0.223 0.000 1.257 102 W CB -0.612 28.965 29.460 0.196 0.000 1.145 102 W HN 0.322 nan 8.180 nan 0.000 0.509 103 G N 0.744 109.668 108.800 0.208 0.000 2.432 103 G HA2 -0.340 3.620 3.960 0.000 0.000 0.219 103 G HA3 -0.340 3.620 3.960 0.000 0.000 0.219 103 G C 1.621 176.527 174.900 0.009 0.000 1.135 103 G CA 1.274 46.412 45.100 0.063 0.000 0.767 103 G HN 0.371 nan 8.290 nan 0.000 0.550 104 K N -0.794 119.648 120.400 0.070 0.000 2.098 104 K HA -0.001 4.319 4.320 0.000 0.000 0.203 104 K C -0.259 176.455 176.600 0.189 0.000 1.051 104 K CA 0.976 57.321 56.287 0.096 0.000 0.957 104 K CB 0.297 32.809 32.500 0.019 0.000 0.738 104 K HN 0.176 nan 8.250 nan 0.000 0.447 105 D N -1.621 118.959 120.400 0.300 0.000 2.871 105 D HA 0.143 4.783 4.640 0.000 0.000 0.209 105 D C -2.488 173.882 176.300 0.116 0.000 1.292 105 D CA -1.562 52.581 54.000 0.237 0.000 0.869 105 D CB 2.091 43.189 40.800 0.495 0.000 1.663 105 D HN -0.232 nan 8.370 nan 0.000 0.557 106 P HA -0.077 nan 4.420 nan 0.000 0.219 106 P C 1.196 178.647 177.300 0.251 0.000 1.146 106 P CA 1.179 64.001 63.100 -0.463 0.000 0.808 106 P CB 0.350 31.384 31.700 -1.109 0.000 0.779 107 T N -1.241 113.381 114.554 0.114 0.000 2.803 107 T HA -0.173 4.177 4.350 0.000 0.000 0.269 107 T C 1.283 175.927 174.700 -0.094 0.000 1.052 107 T CA 1.163 63.149 62.100 -0.191 0.000 1.136 107 T CB -1.075 67.200 68.868 -0.989 0.000 0.864 107 T HN 0.035 nan 8.240 nan 0.000 0.467 108 F N 1.728 121.742 119.950 0.106 0.000 2.192 108 F HA -0.130 4.397 4.527 0.000 0.000 0.301 108 F C 2.569 178.643 175.800 0.456 0.000 1.079 108 F CA 0.991 59.240 58.000 0.416 0.000 1.303 108 F CB -0.594 38.663 39.000 0.429 0.000 1.024 108 F HN 0.173 nan 8.300 nan 0.000 0.494 109 A N -0.476 122.725 122.820 0.635 0.000 2.016 109 A HA -0.021 4.299 4.320 0.000 0.000 0.217 109 A C 2.196 180.019 177.584 0.397 0.000 1.162 109 A CA 0.770 53.171 52.037 0.606 0.000 0.662 109 A CB -0.811 18.671 19.000 0.804 0.000 0.812 109 A HN 0.382 nan 8.150 nan 0.000 0.450 110 L N -0.828 120.553 121.223 0.264 0.000 2.046 110 L HA -0.190 4.150 4.340 0.000 0.000 0.208 110 L C 2.797 179.693 176.870 0.043 0.000 1.077 110 L CA 1.288 56.193 54.840 0.108 0.000 0.747 110 L CB -0.373 41.660 42.059 -0.043 0.000 0.896 110 L HN 0.419 nan 8.230 nan 0.000 0.432 111 A N -1.148 121.618 122.820 -0.089 0.000 2.238 111 A HA 0.321 4.642 4.320 0.000 0.000 0.208 111 A C 1.946 179.664 177.584 0.223 0.000 1.177 111 A CA 0.975 52.992 52.037 -0.032 0.000 0.804 111 A CB -0.249 18.317 19.000 -0.725 0.000 0.823 111 A HN 0.394 nan 8.150 nan 0.000 0.482 112 A N -0.469 122.478 122.820 0.213 0.000 2.134 112 A HA 0.761 5.081 4.320 0.000 0.000 0.223 112 A C 0.907 178.674 177.584 0.305 0.000 1.738 112 A CA 0.920 53.145 52.037 0.312 0.000 0.722 112 A CB -0.189 19.011 19.000 0.334 0.000 1.346 112 A HN 1.494 nan 8.150 nan 0.000 0.557 113 A N -0.870 122.168 122.820 0.363 0.000 2.532 113 A HA 0.569 4.889 4.320 0.000 0.000 0.296 113 A C -0.827 176.813 177.584 0.094 0.000 1.058 113 A CA 0.143 52.285 52.037 0.175 0.000 0.729 113 A CB 0.813 19.860 19.000 0.078 0.000 1.285 113 A HN 1.708 nan 8.150 nan 0.000 0.396 114 V N -1.033 118.907 119.914 0.043 0.000 3.040 114 V HA 0.863 4.983 4.120 0.000 0.000 0.312 114 V C -3.083 172.925 176.094 -0.143 0.000 1.115 114 V CA -2.906 59.355 62.300 -0.065 0.000 0.998 114 V CB 1.598 33.508 31.823 0.145 0.000 1.042 114 V HN 0.588 nan 8.190 nan 0.000 0.433 115 P HA 0.269 nan 4.420 nan 0.000 0.261 115 P C -0.560 176.836 177.300 0.160 0.000 1.183 115 P CA 0.659 63.641 63.100 -0.198 0.000 0.761 115 P CB -0.388 31.169 31.700 -0.238 0.000 0.785 116 F N -0.279 119.852 119.950 0.301 0.000 3.080 116 F HA -0.237 4.290 4.527 0.000 0.000 0.292 116 F C 1.120 177.124 175.800 0.340 0.000 0.891 116 F CA 0.771 58.964 58.000 0.323 0.000 1.086 116 F CB -2.458 36.807 39.000 0.441 0.000 1.095 116 F HN 0.225 nan 8.300 nan 0.000 0.633 117 S N -0.586 115.323 115.700 0.349 0.000 2.566 117 S HA 0.801 5.271 4.470 0.000 0.000 0.277 117 S C 0.313 175.075 174.600 0.269 0.000 1.150 117 S CA -0.666 57.731 58.200 0.330 0.000 1.032 117 S CB 0.622 63.972 63.200 0.250 0.000 1.157 117 S HN 0.224 nan 8.310 nan 0.000 0.507 118 L N 2.081 123.401 121.223 0.163 0.000 2.395 118 L HA 0.334 4.674 4.340 0.000 0.000 0.269 118 L C 0.845 177.780 176.870 0.109 0.000 1.133 118 L CA -0.404 54.511 54.840 0.124 0.000 0.812 118 L CB 1.143 43.148 42.059 -0.089 0.000 1.125 118 L HN 0.718 nan 8.230 nan 0.000 0.452 119 S N 1.426 117.220 115.700 0.158 0.000 2.640 119 S HA 0.366 4.836 4.470 0.000 0.000 0.262 119 S C 1.257 175.895 174.600 0.064 0.000 1.232 119 S CA -0.200 58.075 58.200 0.125 0.000 0.988 119 S CB 0.813 64.129 63.200 0.194 0.000 1.034 119 S HN 0.689 nan 8.310 nan 0.000 0.569 120 A N 1.012 123.883 122.820 0.086 0.000 1.865 120 A HA -0.139 4.181 4.320 0.000 0.000 0.217 120 A C 2.376 180.031 177.584 0.117 0.000 1.191 120 A CA 1.697 53.795 52.037 0.102 0.000 0.623 120 A CB -0.954 18.112 19.000 0.110 0.000 0.826 120 A HN 0.845 nan 8.150 nan 0.000 0.444 121 R N -1.024 119.551 120.500 0.124 0.000 2.096 121 R HA -0.097 4.243 4.340 0.000 0.000 0.235 121 R C 2.405 178.768 176.300 0.105 0.000 1.127 121 R CA 1.098 57.292 56.100 0.156 0.000 0.968 121 R CB -0.645 29.774 30.300 0.199 0.000 0.861 121 R HN 0.564 nan 8.270 nan 0.000 0.440 122 G N 1.229 109.951 108.800 -0.131 0.000 2.459 122 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 122 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 122 G C 1.319 176.229 174.900 0.017 0.000 1.183 122 G CA 0.621 45.480 45.100 -0.401 0.000 0.776 122 G HN 0.198 nan 8.290 nan 0.000 0.552 123 I N 1.420 121.975 120.570 -0.025 0.000 2.286 123 I HA -0.102 4.068 4.170 0.000 0.000 0.248 123 I C 2.219 178.298 176.117 -0.065 0.000 1.115 123 I CA 0.985 62.248 61.300 -0.061 0.000 1.392 123 I CB -0.269 37.667 38.000 -0.106 0.000 1.065 123 I HN 0.024 nan 8.210 nan 0.000 0.418 124 N N 1.084 119.869 118.700 0.143 0.000 2.120 124 N HA -0.135 4.605 4.740 0.000 0.000 0.188 124 N C 1.947 177.670 175.510 0.356 0.000 1.024 124 N CA 1.539 54.807 53.050 0.364 0.000 0.852 124 N CB -0.666 38.081 38.487 0.434 0.000 1.003 124 N HN 0.478 nan 8.380 nan 0.000 0.424 125 A N 0.304 123.276 122.820 0.253 0.000 1.892 125 A HA -0.202 4.118 4.320 0.000 0.000 0.218 125 A C 2.216 179.797 177.584 -0.006 0.000 1.188 125 A CA 1.679 53.818 52.037 0.170 0.000 0.631 125 A CB -1.274 17.821 19.000 0.158 0.000 0.822 125 A HN 0.555 nan 8.150 nan 0.000 0.447 126 W N 0.138 121.263 121.300 -0.293 0.000 2.379 126 W HA -0.179 4.481 4.660 0.000 0.000 0.307 126 W C 2.189 178.603 176.519 -0.175 0.000 1.200 126 W CA 2.119 59.262 57.345 -0.337 0.000 1.297 126 W CB -0.653 28.644 29.460 -0.271 0.000 1.140 126 W HN 0.602 nan 8.180 nan 0.000 0.507 127 H N -2.203 116.799 119.070 -0.113 0.000 2.265 127 H HA -0.267 4.289 4.556 0.000 0.000 0.295 127 H C 1.857 176.828 175.328 -0.595 0.000 1.084 127 H CA 2.405 58.168 56.048 -0.476 0.000 1.261 127 H CB -0.548 28.895 29.762 -0.532 0.000 1.360 127 H HN 0.165 nan 8.280 nan 0.000 0.487 128 Y N -1.791 118.424 120.300 -0.141 0.000 2.476 128 Y HA 0.001 4.551 4.550 0.000 0.000 0.283 128 Y C 1.742 177.201 175.900 -0.735 0.000 1.109 128 Y CA 0.665 58.514 58.100 -0.419 0.000 1.246 128 Y CB 0.562 38.771 38.460 -0.419 0.000 1.068 128 Y HN 0.368 nan 8.280 nan 0.000 0.552 129 H N -3.050 116.030 119.070 0.017 0.000 3.535 129 H HA 0.340 4.896 4.556 0.000 0.000 0.260 129 H C 1.704 176.940 175.328 -0.154 0.000 1.173 129 H CA 0.677 56.699 56.048 -0.042 0.000 1.168 129 H CB 0.620 30.381 29.762 -0.001 0.000 1.568 129 H HN 0.250 nan 8.280 nan 0.000 0.602 130 G N -0.025 108.643 108.800 -0.220 0.000 3.233 130 G HA2 0.314 4.274 3.960 0.000 0.000 0.234 130 G HA3 0.314 4.274 3.960 0.000 0.000 0.234 130 G C 1.195 175.843 174.900 -0.421 0.000 1.137 130 G CA 0.254 45.167 45.100 -0.312 0.000 0.763 130 G HN 0.460 nan 8.290 nan 0.000 0.549 131 G N -0.688 107.873 108.800 -0.398 0.000 2.159 131 G HA2 -0.193 3.767 3.960 0.000 0.000 0.256 131 G HA3 -0.193 3.767 3.960 0.000 0.000 0.256 131 G C 1.341 175.903 174.900 -0.562 0.000 0.977 131 G CA 0.606 45.496 45.100 -0.349 0.000 0.652 131 G HN 0.986 nan 8.290 nan 0.000 0.531 132 G N 0.471 108.607 108.800 -1.106 0.000 2.418 132 G HA2 -0.010 3.950 3.960 0.000 0.000 0.217 132 G HA3 -0.010 3.950 3.960 0.000 0.000 0.217 132 G C 1.780 176.312 174.900 -0.613 0.000 1.158 132 G CA 1.286 45.373 45.100 -1.689 0.000 0.771 132 G HN 0.614 nan 8.290 nan 0.000 0.545 133 I N 0.997 121.344 120.570 -0.372 0.000 2.163 133 I HA -0.177 3.993 4.170 0.000 0.000 0.243 133 I C 2.349 178.432 176.117 -0.056 0.000 1.085 133 I CA 1.389 62.612 61.300 -0.128 0.000 1.347 133 I CB -0.175 37.766 38.000 -0.099 0.000 1.044 133 I HN 0.059 nan 8.210 nan 0.000 0.408 134 D N 0.433 120.779 120.400 -0.089 0.000 2.117 134 D HA -0.143 4.497 4.640 0.000 0.000 0.197 134 D C 2.116 178.414 176.300 -0.003 0.000 0.987 134 D CA 1.054 55.032 54.000 -0.036 0.000 0.829 134 D CB -0.234 40.544 40.800 -0.037 0.000 0.961 134 D HN 0.094 nan 8.370 nan 0.000 0.460 135 L N 0.186 121.400 121.223 -0.015 0.000 2.012 135 L HA -0.195 4.145 4.340 0.000 0.000 0.210 135 L C 2.249 179.244 176.870 0.208 0.000 1.073 135 L CA 1.433 56.327 54.840 0.090 0.000 0.748 135 L CB -1.295 40.835 42.059 0.117 0.000 0.891 135 L HN 0.112 nan 8.230 nan 0.000 0.431 136 Y N 0.661 120.997 120.300 0.060 0.000 2.181 136 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 136 Y C 2.510 178.438 175.900 0.046 0.000 1.146 136 Y CA 1.461 59.621 58.100 0.100 0.000 1.164 136 Y CB -0.339 38.172 38.460 0.084 0.000 0.982 136 Y HN 0.322 nan 8.280 nan 0.000 0.515 137 N N 0.375 119.078 118.700 0.005 0.000 2.309 137 N HA -0.165 4.575 4.740 0.000 0.000 0.182 137 N C 1.907 177.359 175.510 -0.097 0.000 1.018 137 N CA 1.221 54.187 53.050 -0.139 0.000 0.876 137 N CB -0.351 38.039 38.487 -0.162 0.000 0.972 137 N HN 0.594 nan 8.380 nan 0.000 0.434 138 E N -0.084 120.111 120.200 -0.009 0.000 2.051 138 E HA -0.198 4.152 4.350 0.000 0.000 0.192 138 E C 1.730 178.332 176.600 0.005 0.000 0.991 138 E CA 0.823 57.228 56.400 0.009 0.000 0.799 138 E CB -0.159 29.575 29.700 0.055 0.000 0.748 138 E HN 0.274 nan 8.360 nan 0.000 0.449 139 F N 1.227 121.121 119.950 -0.093 0.000 2.134 139 F HA -0.099 4.428 4.527 0.000 0.000 0.299 139 F C 1.850 177.534 175.800 -0.193 0.000 1.097 139 F CA 1.242 59.163 58.000 -0.132 0.000 1.264 139 F CB -0.179 38.742 39.000 -0.131 0.000 1.001 139 F HN -0.001 nan 8.300 nan 0.000 0.479 140 L N -0.718 120.198 121.223 -0.512 0.000 2.291 140 L HA -0.121 4.219 4.340 0.000 0.000 0.214 140 L C 2.672 179.321 176.870 -0.367 0.000 1.120 140 L CA 0.967 55.464 54.840 -0.571 0.000 0.799 140 L CB -0.842 40.912 42.059 -0.508 0.000 0.925 140 L HN 0.233 nan 8.230 nan 0.000 0.446 141 S N 0.750 116.276 115.700 -0.291 0.000 2.365 141 S HA -0.297 4.173 4.470 0.000 0.000 0.225 141 S C 2.033 176.494 174.600 -0.232 0.000 1.039 141 S CA 2.083 60.162 58.200 -0.202 0.000 1.033 141 S CB -0.166 62.951 63.200 -0.139 0.000 0.887 141 S HN 0.670 nan 8.310 nan 0.000 0.447 142 Q N -0.878 118.716 119.800 -0.343 0.000 2.291 142 Q HA -0.140 4.200 4.340 0.000 0.000 0.206 142 Q C 1.067 176.775 176.000 -0.486 0.000 0.976 142 Q CA 1.513 57.070 55.803 -0.410 0.000 0.875 142 Q CB -0.619 27.810 28.738 -0.516 0.000 0.927 142 Q HN 0.690 nan 8.270 nan 0.000 0.450 143 H N 0.651 119.547 119.070 -0.290 0.000 2.524 143 H HA 0.159 4.715 4.556 0.000 0.000 0.280 143 H C -0.077 175.157 175.328 -0.157 0.000 1.018 143 H CA 0.130 56.053 56.048 -0.209 0.000 1.165 143 H CB 0.369 30.000 29.762 -0.218 0.000 1.411 143 H HN 0.346 nan 8.280 nan 0.000 0.569 144 N N 0.511 119.161 118.700 -0.083 0.000 2.754 144 N HA -0.170 4.571 4.740 0.000 0.000 0.248 144 N C -0.627 174.852 175.510 -0.051 0.000 1.093 144 N CA 0.625 53.639 53.050 -0.059 0.000 0.699 144 N CB -1.648 36.813 38.487 -0.043 0.000 1.016 144 N HN 0.430 nan 8.380 nan 0.000 0.552 145 I N -0.235 120.285 120.570 -0.083 0.000 2.582 145 I HA 0.433 4.603 4.170 0.000 0.000 0.292 145 I C -0.089 175.939 176.117 -0.148 0.000 1.066 145 I CA -0.973 60.268 61.300 -0.097 0.000 1.053 145 I CB 2.448 40.375 38.000 -0.122 0.000 1.241 145 I HN -0.292 nan 8.210 nan 0.000 0.421 146 V N 4.838 124.671 119.914 -0.135 0.000 2.448 146 V HA 0.796 4.916 4.120 0.000 0.000 0.295 146 V C -0.088 175.822 176.094 -0.306 0.000 1.025 146 V CA -0.420 61.694 62.300 -0.311 0.000 0.859 146 V CB 1.529 33.075 31.823 -0.463 0.000 0.988 146 V HN 0.821 nan 8.190 nan 0.000 0.431 147 A N 4.735 127.263 122.820 -0.486 0.000 2.413 147 A HA 1.004 5.324 4.320 0.000 0.000 0.307 147 A C -1.347 175.925 177.584 -0.519 0.000 1.087 147 A CA -0.458 51.425 52.037 -0.257 0.000 0.750 147 A CB 1.390 20.340 19.000 -0.083 0.000 1.296 147 A HN 0.638 nan 8.150 nan 0.000 0.423 148 F N 0.152 120.375 119.950 0.456 0.000 2.588 148 F HA 0.521 5.048 4.527 0.000 0.000 0.310 148 F C -2.458 173.491 175.800 0.249 0.000 1.082 148 F CA -2.183 56.011 58.000 0.323 0.000 0.929 148 F CB 2.250 41.431 39.000 0.303 0.000 1.254 148 F HN 0.263 nan 8.300 nan 0.000 0.455 149 P HA 0.110 nan 4.420 nan 0.000 0.264 149 P C 0.231 177.606 177.300 0.125 0.000 1.183 149 P CA 0.406 63.344 63.100 -0.271 0.000 0.763 149 P CB 0.519 32.020 31.700 -0.332 0.000 0.807 150 G N 1.496 110.295 108.800 -0.002 0.000 4.424 150 G HA2 0.541 4.501 3.960 0.000 0.000 0.287 150 G HA3 0.541 4.501 3.960 0.000 0.000 0.287 150 G C -0.015 174.925 174.900 0.067 0.000 1.023 150 G CA 0.125 45.256 45.100 0.050 0.000 0.790 150 G HN 0.858 nan 8.290 nan 0.000 0.468 151 G N -0.220 108.631 108.800 0.084 0.000 2.321 151 G HA2 0.280 4.240 3.960 0.000 0.000 0.339 151 G HA3 0.280 4.240 3.960 0.000 0.000 0.339 151 G C -1.921 173.024 174.900 0.075 0.000 1.518 151 G CA -0.888 44.275 45.100 0.105 0.000 0.994 151 G HN 0.458 nan 8.290 nan 0.000 0.668 152 N N -1.454 117.313 118.700 0.113 0.000 2.235 152 N HA 0.660 5.400 4.740 0.000 0.000 0.293 152 N C 1.163 176.720 175.510 0.079 0.000 1.083 152 N CA 0.094 53.197 53.050 0.088 0.000 0.801 152 N CB 1.884 40.444 38.487 0.123 0.000 1.559 152 N HN 0.762 nan 8.380 nan 0.000 0.472 153 T N -0.121 114.408 114.554 -0.042 0.000 3.065 153 T HA 0.364 4.714 4.350 0.000 0.000 0.252 153 T C 1.009 175.573 174.700 -0.228 0.000 1.099 153 T CA 0.406 62.341 62.100 -0.276 0.000 1.063 153 T CB -0.519 68.074 68.868 -0.459 0.000 0.948 153 T HN 0.843 nan 8.240 nan 0.000 0.506 154 G N 1.186 109.944 108.800 -0.070 0.000 2.804 154 G HA2 -0.152 3.808 3.960 0.000 0.000 0.230 154 G HA3 -0.152 3.808 3.960 0.000 0.000 0.230 154 G C -0.400 174.441 174.900 -0.099 0.000 1.386 154 G CA -0.644 44.432 45.100 -0.041 0.000 0.875 154 G HN 0.774 nan 8.290 nan 0.000 0.557 155 V N 1.706 121.575 119.914 -0.075 0.000 2.617 155 V HA 0.192 4.312 4.120 0.000 0.000 0.304 155 V C 1.203 177.193 176.094 -0.174 0.000 1.040 155 V CA 0.898 63.127 62.300 -0.118 0.000 1.149 155 V CB 0.860 32.637 31.823 -0.077 0.000 0.914 155 V HN 0.756 nan 8.190 nan 0.000 0.487 159 G N -1.243 107.821 108.800 0.440 0.000 2.525 159 G HA2 0.089 4.050 3.960 0.000 0.000 0.685 159 G HA3 0.089 4.050 3.960 0.000 0.000 0.685 159 G C -1.172 174.011 174.900 0.471 0.000 1.290 159 G CA -0.526 44.886 45.100 0.521 0.000 0.915 159 G HN 0.675 nan 8.290 nan 0.000 0.548 160 W N -0.532 121.007 121.300 0.398 0.000 2.475 160 W HA 0.749 5.409 4.660 0.000 0.000 0.317 160 W C -0.590 176.033 176.519 0.173 0.000 1.046 160 W CA -0.620 56.916 57.345 0.319 0.000 1.215 160 W CB 1.449 30.904 29.460 -0.009 0.000 1.335 160 W HN 0.388 nan 8.180 nan 0.000 0.471 161 F N 2.245 122.469 119.950 0.456 0.000 2.520 161 F HA 0.426 4.953 4.527 0.000 0.000 0.322 161 F C 1.395 177.435 175.800 0.400 0.000 1.103 161 F CA -1.289 56.929 58.000 0.363 0.000 0.926 161 F CB 1.830 41.053 39.000 0.371 0.000 1.154 161 F HN 0.298 nan 8.300 nan 0.000 0.453 162 R N 0.780 121.508 120.500 0.381 0.000 2.092 162 R HA 0.082 4.423 4.340 0.000 0.000 0.231 162 R C 0.176 176.736 176.300 0.434 0.000 1.119 162 R CA 0.969 57.261 56.100 0.320 0.000 0.970 162 R CB 0.198 30.591 30.300 0.156 0.000 0.864 162 R HN 0.386 nan 8.270 nan 0.000 0.440 163 R N 0.498 121.207 120.500 0.349 0.000 2.771 163 R HA 0.245 4.585 4.340 0.000 0.000 0.274 163 R C -0.858 175.412 176.300 -0.050 0.000 0.987 163 R CA -0.636 55.534 56.100 0.116 0.000 0.908 163 R CB 1.352 31.705 30.300 0.089 0.000 1.213 163 R HN 0.074 nan 8.270 nan 0.000 0.468 164 E N 1.946 121.898 120.200 -0.414 0.000 2.398 164 E HA 0.174 4.524 4.350 0.000 0.000 0.263 164 E C 0.066 176.603 176.600 -0.106 0.000 1.046 164 E CA 0.098 56.330 56.400 -0.280 0.000 0.908 164 E CB 0.659 30.141 29.700 -0.364 0.000 0.963 164 E HN 0.370 nan 8.360 nan 0.000 0.431 165 I N -0.337 120.153 120.570 -0.133 0.000 2.509 165 I HA 0.399 4.569 4.170 0.000 0.000 0.293 165 I C 0.024 176.109 176.117 -0.053 0.000 1.020 165 I CA -0.715 60.509 61.300 -0.126 0.000 1.088 165 I CB 1.738 39.627 38.000 -0.184 0.000 1.267 165 I HN 0.297 nan 8.210 nan 0.000 0.430 166 N N 2.307 120.994 118.700 -0.022 0.000 2.325 166 N HA 0.081 4.821 4.740 0.000 0.000 0.220 166 N C 0.218 175.725 175.510 -0.004 0.000 1.176 166 N CA 0.527 53.580 53.050 0.005 0.000 0.861 166 N CB 1.218 39.704 38.487 -0.001 0.000 1.230 166 N HN 0.886 nan 8.380 nan 0.000 0.479 167 T N -2.550 111.994 114.554 -0.016 0.000 2.907 167 T HA 0.434 4.784 4.350 0.000 0.000 0.290 167 T C 1.398 176.080 174.700 -0.029 0.000 1.066 167 T CA -0.627 61.460 62.100 -0.022 0.000 1.012 167 T CB 1.947 70.804 68.868 -0.019 0.000 1.184 167 T HN -0.270 nan 8.240 nan 0.000 0.522 168 V N 1.235 121.128 119.914 -0.035 0.000 2.407 168 V HA -0.100 4.020 4.120 0.000 0.000 0.248 168 V C 3.122 179.199 176.094 -0.028 0.000 1.055 168 V CA 2.381 64.657 62.300 -0.040 0.000 1.049 168 V CB -1.563 30.232 31.823 -0.046 0.000 0.662 168 V HN 1.068 nan 8.190 nan 0.000 0.455 169 A N -0.568 122.239 122.820 -0.022 0.000 1.940 169 A HA -0.155 4.165 4.320 0.000 0.000 0.219 169 A C 1.268 178.845 177.584 -0.011 0.000 1.176 169 A CA 1.333 53.361 52.037 -0.016 0.000 0.631 169 A CB -0.493 18.499 19.000 -0.014 0.000 0.814 169 A HN 0.540 nan 8.150 nan 0.000 0.446 173 G N 1.108 109.906 108.800 -0.003 0.000 2.184 173 G HA2 -0.319 3.641 3.960 0.000 0.000 0.264 173 G HA3 -0.319 3.641 3.960 0.000 0.000 0.264 173 G C -0.087 174.812 174.900 -0.002 0.000 0.975 173 G CA 0.218 45.316 45.100 -0.004 0.000 0.642 173 G HN 0.730 nan 8.290 nan 0.000 0.536 174 L N 1.481 122.708 121.223 0.006 0.000 2.584 174 L HA 0.449 4.790 4.340 0.000 0.000 0.272 174 L C 0.877 177.737 176.870 -0.016 0.000 1.195 174 L CA 0.509 55.356 54.840 0.012 0.000 0.920 174 L CB 0.214 42.301 42.059 0.046 0.000 1.173 174 L HN 0.289 nan 8.230 nan 0.000 0.489 178 V N 2.195 122.050 119.914 -0.099 0.000 3.177 178 V HA 0.909 5.029 4.120 0.000 0.000 0.287 178 V C -1.097 174.898 176.094 -0.166 0.000 1.465 178 V CA 0.347 62.539 62.300 -0.179 0.000 1.020 178 V CB 2.262 33.889 31.823 -0.327 0.000 1.152 178 V HN 0.858 nan 8.190 nan 0.000 0.448 179 G N 1.308 109.991 108.800 -0.194 0.000 2.619 179 G HA2 0.782 4.742 3.960 0.000 0.000 0.305 179 G HA3 0.782 4.742 3.960 0.000 0.000 0.305 179 G C 0.385 175.177 174.900 -0.180 0.000 1.330 179 G CA 0.268 45.285 45.100 -0.139 0.000 0.789 179 G HN 2.270 nan 8.290 nan 0.000 0.487 180 G N -0.723 108.015 108.800 -0.104 0.000 2.582 180 G HA2 -0.267 3.693 3.960 0.000 0.000 0.288 180 G HA3 -0.267 3.693 3.960 0.000 0.000 0.288 180 G C 1.128 175.690 174.900 -0.564 0.000 1.247 180 G CA 0.946 45.907 45.100 -0.231 0.000 0.972 180 G HN 1.379 nan 8.290 nan 0.000 0.557 181 F N 1.691 120.820 119.950 -1.369 0.000 2.095 181 F HA -0.028 4.499 4.527 0.000 0.000 0.298 181 F C 3.091 178.484 175.800 -0.678 0.000 1.104 181 F CA 2.369 59.550 58.000 -1.364 0.000 1.232 181 F CB -0.354 37.714 39.000 -1.555 0.000 0.987 181 F HN 0.624 nan 8.300 nan 0.000 0.475 182 A N 0.340 122.887 122.820 -0.455 0.000 1.883 182 A HA -0.180 4.140 4.320 0.000 0.000 0.217 182 A C 2.346 179.661 177.584 -0.448 0.000 1.186 182 A CA 1.893 53.543 52.037 -0.645 0.000 0.624 182 A CB -1.785 16.394 19.000 -1.368 0.000 0.822 182 A HN 0.519 nan 8.150 nan 0.000 0.444 183 G N -0.573 107.994 108.800 -0.389 0.000 2.418 183 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 183 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 183 G C 1.651 176.472 174.900 -0.131 0.000 1.158 183 G CA 1.239 46.192 45.100 -0.245 0.000 0.771 183 G HN 0.589 nan 8.290 nan 0.000 0.545 184 K N 0.084 120.424 120.400 -0.100 0.000 2.057 184 K HA -0.012 4.308 4.320 0.000 0.000 0.207 184 K C 1.316 177.918 176.600 0.002 0.000 1.049 184 K CA 0.424 56.694 56.287 -0.028 0.000 0.931 184 K CB -0.331 32.167 32.500 -0.004 0.000 0.714 184 K HN 0.197 nan 8.250 nan 0.000 0.440 188 R N 0.945 121.432 120.500 -0.022 0.000 2.159 188 R HA -0.001 4.339 4.340 0.000 0.000 0.237 188 R C 1.948 178.230 176.300 -0.029 0.000 1.131 188 R CA 0.979 57.065 56.100 -0.024 0.000 0.982 188 R CB -0.288 29.997 30.300 -0.024 0.000 0.868 188 R HN 0.293 nan 8.270 nan 0.000 0.453 189 L N -0.316 120.888 121.223 -0.032 0.000 2.685 189 L HA 0.253 4.593 4.340 0.000 0.000 0.233 189 L C 1.003 177.857 176.870 -0.027 0.000 1.173 189 L CA 0.330 55.149 54.840 -0.036 0.000 0.961 189 L CB 0.220 42.249 42.059 -0.049 0.000 1.217 189 L HN 0.346 nan 8.230 nan 0.000 0.478 190 G N 0.295 109.081 108.800 -0.023 0.000 2.176 190 G HA2 -0.272 3.688 3.960 0.000 0.000 0.232 190 G HA3 -0.272 3.688 3.960 0.000 0.000 0.232 190 G C 0.311 175.201 174.900 -0.016 0.000 0.986 190 G CA 0.138 45.227 45.100 -0.018 0.000 0.643 190 G HN 0.224 nan 8.290 nan 0.000 0.522 191 V N 0.333 120.236 119.914 -0.018 0.000 2.924 191 V HA 0.739 4.859 4.120 0.000 0.000 0.305 191 V C 0.857 176.932 176.094 -0.031 0.000 1.073 191 V CA 0.145 62.433 62.300 -0.020 0.000 1.098 191 V CB 1.842 33.655 31.823 -0.018 0.000 1.000 191 V HN 1.521 nan 8.190 nan 0.000 0.484 192 V N 6.780 126.674 119.914 -0.033 0.000 2.304 192 V HA 0.626 4.746 4.120 0.000 0.000 0.278 192 V C -2.443 173.623 176.094 -0.047 0.000 1.018 192 V CA -2.119 60.160 62.300 -0.035 0.000 0.814 192 V CB 0.981 32.789 31.823 -0.026 0.000 1.021 192 V HN 1.016 nan 8.190 nan 0.000 0.440 193 P HA 0.198 nan 4.420 nan 0.000 0.266 193 P C -0.881 176.388 177.300 -0.052 0.000 1.195 193 P CA 0.356 63.414 63.100 -0.069 0.000 0.768 193 P CB 0.355 32.010 31.700 -0.076 0.000 0.838 194 Q N 2.095 121.863 119.800 -0.053 0.000 2.342 194 Q HA 0.341 4.681 4.340 0.000 0.000 0.267 194 Q C -0.423 175.560 176.000 -0.027 0.000 1.038 194 Q CA -0.598 55.183 55.803 -0.037 0.000 0.832 194 Q CB 2.274 30.989 28.738 -0.039 0.000 1.323 194 Q HN 0.467 nan 8.270 nan 0.000 0.448 195 Q N 2.068 121.858 119.800 -0.017 0.000 2.325 195 Q HA 0.639 4.979 4.340 0.000 0.000 0.262 195 Q C -0.639 175.364 176.000 0.005 0.000 0.968 195 Q CA -0.283 55.516 55.803 -0.006 0.000 0.877 195 Q CB 1.435 30.166 28.738 -0.011 0.000 1.253 195 Q HN 0.500 nan 8.270 nan 0.000 0.448 196 I N 1.270 121.854 120.570 0.024 0.000 2.607 196 I HA 0.384 4.554 4.170 0.000 0.000 0.290 196 I C -0.386 175.771 176.117 0.067 0.000 1.129 196 I CA -0.949 60.373 61.300 0.037 0.000 1.042 196 I CB 2.021 40.042 38.000 0.035 0.000 1.242 196 I HN 0.575 nan 8.210 nan 0.000 0.421 197 A N 3.754 126.611 122.820 0.061 0.000 2.540 197 A HA 0.379 4.699 4.320 0.000 0.000 0.239 197 A C 1.532 179.197 177.584 0.134 0.000 1.061 197 A CA 0.615 52.700 52.037 0.081 0.000 0.758 197 A CB 0.039 19.073 19.000 0.056 0.000 0.991 197 A HN 1.085 nan 8.150 nan 0.000 0.502 198 G N 2.442 111.364 108.800 0.204 0.000 2.547 198 G HA2 -0.206 3.754 3.960 0.000 0.000 0.221 198 G HA3 -0.206 3.754 3.960 0.000 0.000 0.221 198 G C 1.341 176.346 174.900 0.175 0.000 1.140 198 G CA 1.402 46.698 45.100 0.327 0.000 0.760 198 G HN 1.340 nan 8.290 nan 0.000 0.583 199 G N -0.493 108.373 108.800 0.110 0.000 2.744 199 G HA2 0.089 4.049 3.960 0.000 0.000 0.211 199 G HA3 0.089 4.049 3.960 0.000 0.000 0.211 199 G C 1.121 176.049 174.900 0.047 0.000 1.143 199 G CA 0.897 46.025 45.100 0.046 0.000 0.788 199 G HN 0.381 nan 8.290 nan 0.000 0.534 200 D N -0.016 120.426 120.400 0.069 0.000 2.379 200 D HA 0.127 4.767 4.640 0.000 0.000 0.208 200 D C 2.334 178.680 176.300 0.076 0.000 1.065 200 D CA -0.249 53.787 54.000 0.061 0.000 0.848 200 D CB 0.471 41.297 40.800 0.044 0.000 0.949 200 D HN 0.337 nan 8.370 nan 0.000 0.509 201 I N 0.319 120.951 120.570 0.103 0.000 2.179 201 I HA -0.303 3.867 4.170 0.000 0.000 0.242 201 I C 2.341 178.523 176.117 0.108 0.000 1.088 201 I CA 1.139 62.490 61.300 0.085 0.000 1.357 201 I CB -0.286 37.769 38.000 0.092 0.000 1.051 201 I HN -0.011 nan 8.210 nan 0.000 0.409 202 Y N 2.167 122.519 120.300 0.087 0.000 2.097 202 Y HA -0.200 4.350 4.550 0.000 0.000 0.282 202 Y C -0.411 175.480 175.900 -0.015 0.000 1.152 202 Y CA 1.976 60.107 58.100 0.052 0.000 1.136 202 Y CB -1.401 37.022 38.460 -0.061 0.000 0.975 202 Y HN 0.094 nan 8.280 nan 0.000 0.498 203 P HA -0.228 nan 4.420 nan 0.000 0.215 203 P C 1.311 178.618 177.300 0.012 0.000 1.153 203 P CA 2.471 65.634 63.100 0.105 0.000 0.853 203 P CB -0.309 31.439 31.700 0.080 0.000 0.788 204 A N -0.797 122.023 122.820 0.001 0.000 1.902 204 A HA -0.156 4.164 4.320 0.000 0.000 0.217 204 A C 2.240 179.786 177.584 -0.063 0.000 1.181 204 A CA 1.392 53.413 52.037 -0.026 0.000 0.623 204 A CB -1.617 17.370 19.000 -0.021 0.000 0.818 204 A HN 0.115 nan 8.150 nan 0.000 0.443 205 L N -0.959 120.198 121.223 -0.110 0.000 2.056 205 L HA -0.185 4.155 4.340 0.000 0.000 0.207 205 L C 2.663 179.442 176.870 -0.151 0.000 1.078 205 L CA 1.771 56.520 54.840 -0.151 0.000 0.749 205 L CB -0.429 41.490 42.059 -0.233 0.000 0.901 205 L HN 0.603 nan 8.230 nan 0.000 0.433 206 E N 0.634 120.717 120.200 -0.195 0.000 2.077 206 E HA -0.242 4.108 4.350 0.000 0.000 0.193 206 E C 1.913 178.474 176.600 -0.066 0.000 0.989 206 E CA 1.309 57.618 56.400 -0.152 0.000 0.800 206 E CB 0.169 29.796 29.700 -0.122 0.000 0.746 206 E HN 0.403 nan 8.360 nan 0.000 0.452 207 K N -1.192 119.181 120.400 -0.044 0.000 2.418 207 K HA 0.090 4.410 4.320 0.000 0.000 0.195 207 K C 1.081 177.669 176.600 -0.020 0.000 1.035 207 K CA 0.511 56.785 56.287 -0.022 0.000 1.003 207 K CB 0.548 33.041 32.500 -0.012 0.000 0.793 207 K HN 0.310 nan 8.250 nan 0.000 0.494 208 G N 1.287 110.069 108.800 -0.029 0.000 2.143 208 G HA2 -0.268 3.692 3.960 0.000 0.000 0.249 208 G HA3 -0.268 3.692 3.960 0.000 0.000 0.249 208 G C 0.830 175.719 174.900 -0.019 0.000 0.981 208 G CA 0.731 45.820 45.100 -0.019 0.000 0.665 208 G HN 0.262 nan 8.290 nan 0.000 0.528 209 T N 0.199 114.739 114.554 -0.024 0.000 2.833 209 T HA 0.188 4.538 4.350 0.000 0.000 0.269 209 T C 1.385 176.068 174.700 -0.028 0.000 1.054 209 T CA 1.519 63.607 62.100 -0.021 0.000 1.135 209 T CB -0.139 68.718 68.868 -0.018 0.000 0.869 209 T HN 1.095 nan 8.240 nan 0.000 0.466 210 I N -2.615 117.930 120.570 -0.042 0.000 3.002 210 I HA 0.547 4.717 4.170 0.000 0.000 0.310 210 I C -0.359 175.720 176.117 -0.063 0.000 1.087 210 I CA -1.038 60.228 61.300 -0.056 0.000 1.017 210 I CB 2.107 40.064 38.000 -0.073 0.000 1.226 210 I HN -0.348 nan 8.210 nan 0.000 0.443 211 D N 2.076 122.430 120.400 -0.076 0.000 2.380 211 D HA 0.382 5.022 4.640 0.000 0.000 0.212 211 D C 0.453 176.660 176.300 -0.154 0.000 1.021 211 D CA 0.710 54.672 54.000 -0.063 0.000 0.884 211 D CB 1.154 41.941 40.800 -0.023 0.000 1.001 211 D HN 0.702 nan 8.370 nan 0.000 0.506 212 A N -0.535 122.119 122.820 -0.278 0.000 2.610 212 A HA 0.607 4.927 4.320 0.000 0.000 0.291 212 A C -1.070 176.303 177.584 -0.352 0.000 1.086 212 A CA -0.471 51.248 52.037 -0.529 0.000 0.677 212 A CB 2.105 20.346 19.000 -1.265 0.000 1.278 212 A HN -0.110 nan 8.150 nan 0.000 0.414 213 T N 0.039 114.416 114.554 -0.294 0.000 2.916 213 T HA 0.562 4.912 4.350 0.000 0.000 0.305 213 T C -0.840 173.911 174.700 0.086 0.000 1.119 213 T CA -0.127 61.896 62.100 -0.128 0.000 1.008 213 T CB 1.180 69.909 68.868 -0.231 0.000 1.129 213 T HN 0.997 nan 8.240 nan 0.000 0.480 214 E N 4.020 124.341 120.200 0.202 0.000 2.318 214 E HA 0.382 4.732 4.350 0.000 0.000 0.265 214 E C -0.155 176.785 176.600 0.567 0.000 1.069 214 E CA -0.758 55.885 56.400 0.405 0.000 0.893 214 E CB 1.399 31.341 29.700 0.404 0.000 1.076 214 E HN 0.708 nan 8.360 nan 0.000 0.414 215 W N 1.820 123.350 121.300 0.383 0.000 4.482 215 W HA 0.221 4.881 4.660 0.000 0.000 0.479 215 W C 0.056 176.787 176.519 0.354 0.000 3.471 215 W CA 0.191 57.778 57.345 0.402 0.000 1.138 215 W CB 0.258 30.057 29.460 0.565 0.000 2.116 215 W HN 0.428 nan 8.180 nan 0.000 0.349 216 V N -0.033 120.160 119.914 0.466 0.000 5.243 216 V HA 0.630 4.750 4.120 0.000 0.000 0.129 216 V C 0.575 176.843 176.094 0.290 0.000 0.924 216 V CA 0.467 62.908 62.300 0.235 0.000 1.377 216 V CB 0.186 32.105 31.823 0.160 0.000 2.235 216 V HN 0.415 nan 8.190 nan 0.000 0.454 217 G N -0.884 108.131 108.800 0.359 0.000 2.975 217 G HA2 0.520 4.480 3.960 0.000 0.000 0.291 217 G HA3 0.520 4.480 3.960 0.000 0.000 0.291 217 G C -2.625 172.590 174.900 0.526 0.000 1.334 217 G CA -0.246 45.060 45.100 0.344 0.000 0.843 217 G HN 0.223 nan 8.290 nan 0.000 0.548 218 P HA -0.124 nan 4.420 nan 0.000 0.215 218 P C 1.334 178.881 177.300 0.411 0.000 1.153 218 P CA 1.107 64.499 63.100 0.487 0.000 0.853 218 P CB -0.024 31.876 31.700 0.333 0.000 0.788 219 Y N 1.299 121.790 120.300 0.318 0.000 2.114 219 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 219 Y C 2.015 178.092 175.900 0.295 0.000 1.143 219 Y CA 1.888 60.155 58.100 0.277 0.000 1.135 219 Y CB -0.691 37.947 38.460 0.296 0.000 0.980 219 Y HN -0.125 nan 8.280 nan 0.000 0.499 220 D N -0.128 120.440 120.400 0.281 0.000 2.123 220 D HA -0.149 4.491 4.640 0.000 0.000 0.200 220 D C 1.515 177.977 176.300 0.270 0.000 0.976 220 D CA 1.512 55.656 54.000 0.239 0.000 0.831 220 D CB -0.273 40.824 40.800 0.495 0.000 0.974 220 D HN 0.475 nan 8.370 nan 0.000 0.469 221 D N 0.892 121.544 120.400 0.420 0.000 2.178 221 D HA -0.132 4.508 4.640 0.000 0.000 0.202 221 D C 1.860 178.181 176.300 0.035 0.000 0.974 221 D CA 0.523 54.739 54.000 0.360 0.000 0.841 221 D CB -0.290 40.983 40.800 0.788 0.000 0.953 221 D HN 0.380 nan 8.370 nan 0.000 0.478 222 E N 1.154 121.413 120.200 0.100 0.000 2.085 222 E HA -0.228 4.122 4.350 0.000 0.000 0.194 222 E C 1.479 178.040 176.600 -0.065 0.000 0.994 222 E CA 1.071 57.500 56.400 0.049 0.000 0.801 222 E CB 0.115 29.845 29.700 0.050 0.000 0.743 222 E HN 0.210 nan 8.360 nan 0.000 0.453 223 K N 0.046 120.359 120.400 -0.145 0.000 2.280 223 K HA -0.090 4.230 4.320 0.000 0.000 0.202 223 K C 1.929 178.326 176.600 -0.337 0.000 1.047 223 K CA 0.614 56.783 56.287 -0.197 0.000 0.942 223 K CB 0.077 32.473 32.500 -0.173 0.000 0.739 223 K HN 0.246 nan 8.250 nan 0.000 0.457 224 L N -0.167 120.726 121.223 -0.549 0.000 2.509 224 L HA 0.068 4.409 4.340 0.000 0.000 0.222 224 L C 1.109 177.417 176.870 -0.936 0.000 1.123 224 L CA 0.899 55.174 54.840 -0.942 0.000 0.856 224 L CB -0.893 40.133 42.059 -1.722 0.000 0.985 224 L HN 0.460 nan 8.230 nan 0.000 0.456 225 G N 0.136 108.516 108.800 -0.701 0.000 2.283 225 G HA2 -0.339 3.621 3.960 0.000 0.000 0.280 225 G HA3 -0.339 3.621 3.960 0.000 0.000 0.280 225 G C 0.641 175.003 174.900 -0.896 0.000 1.029 225 G CA 0.391 45.001 45.100 -0.816 0.000 0.840 225 G HN 0.237 nan 8.290 nan 0.000 0.505 226 F N 0.173 119.603 119.950 -0.866 0.000 2.250 226 F HA 0.023 4.550 4.527 0.000 0.000 0.301 226 F C 2.548 177.849 175.800 -0.831 0.000 1.077 226 F CA 1.263 58.696 58.000 -0.945 0.000 1.348 226 F CB -0.864 37.299 39.000 -1.395 0.000 1.040 226 F HN 0.505 nan 8.300 nan 0.000 0.509 227 F N 0.114 119.705 119.950 -0.599 0.000 2.307 227 F HA -0.097 4.430 4.527 0.000 0.000 0.301 227 F C 1.771 177.528 175.800 -0.072 0.000 1.076 227 F CA 0.921 58.817 58.000 -0.174 0.000 1.383 227 F CB -1.425 37.547 39.000 -0.046 0.000 1.055 227 F HN -0.135 nan 8.300 nan 0.000 0.526 228 K N 0.802 120.849 120.400 -0.589 0.000 2.288 228 K HA 0.019 4.339 4.320 0.000 0.000 0.201 228 K C 1.613 178.096 176.600 -0.195 0.000 1.048 228 K CA 1.417 57.514 56.287 -0.317 0.000 0.956 228 K CB -0.012 32.268 32.500 -0.368 0.000 0.746 228 K HN 0.497 nan 8.250 nan 0.000 0.461 229 V N -4.904 114.853 119.914 -0.262 0.000 3.485 229 V HA 0.455 4.575 4.120 0.000 0.000 0.280 229 V C 0.150 176.186 176.094 -0.098 0.000 1.495 229 V CA -0.202 61.954 62.300 -0.240 0.000 1.018 229 V CB 0.913 32.428 31.823 -0.512 0.000 0.818 229 V HN -0.005 nan 8.190 nan 0.000 0.436 230 A N 1.790 124.607 122.820 -0.005 0.000 3.007 230 A HA 0.740 5.060 4.320 0.000 0.000 0.314 230 A C -1.983 175.809 177.584 0.346 0.000 1.153 230 A CA -0.672 51.476 52.037 0.186 0.000 0.780 230 A CB 0.767 19.879 19.000 0.187 0.000 1.258 230 A HN 0.178 nan 8.150 nan 0.000 0.460 231 P HA -0.043 nan 4.420 nan 0.000 0.229 231 P C -0.207 177.100 177.300 0.011 0.000 1.160 231 P CA 0.825 63.968 63.100 0.071 0.000 0.777 231 P CB -0.103 31.451 31.700 -0.244 0.000 0.814 232 Y N -0.026 120.489 120.300 0.359 0.000 2.452 232 Y HA 0.251 4.801 4.550 0.000 0.000 0.348 232 Y C 0.448 176.497 175.900 0.248 0.000 0.985 232 Y CA -0.692 57.550 58.100 0.236 0.000 1.214 232 Y CB -0.027 38.607 38.460 0.291 0.000 1.136 232 Y HN -0.080 nan 8.280 nan 0.000 0.523 233 Y N 4.907 125.131 120.300 -0.127 0.000 2.417 233 Y HA 0.333 4.883 4.550 0.000 0.000 0.336 233 Y C -1.162 174.519 175.900 -0.366 0.000 0.961 233 Y CA -2.061 55.764 58.100 -0.459 0.000 1.215 233 Y CB -0.266 37.756 38.460 -0.730 0.000 1.120 233 Y HN 0.533 nan 8.280 nan 0.000 0.499 234 Y N 5.734 125.902 120.300 -0.221 0.000 2.335 234 Y HA 0.427 4.978 4.550 0.000 0.000 0.323 234 Y C -0.510 175.036 175.900 -0.591 0.000 1.224 234 Y CA -0.066 57.655 58.100 -0.632 0.000 1.241 234 Y CB 1.076 38.819 38.460 -1.194 0.000 1.235 234 Y HN 0.537 nan 8.280 nan 0.000 0.492 235 Y N 0.435 120.366 120.300 -0.616 0.000 2.609 235 Y HA 0.695 5.245 4.550 0.000 0.000 0.336 235 Y C -3.392 172.443 175.900 -0.108 0.000 1.129 235 Y CA -3.347 54.533 58.100 -0.366 0.000 1.040 235 Y CB 0.905 39.150 38.460 -0.359 0.000 1.310 235 Y HN 0.244 nan 8.280 nan 0.000 0.460 236 P HA 0.259 nan 4.420 nan 0.000 0.279 236 P C -0.024 177.308 177.300 0.054 0.000 1.252 236 P CA -0.177 63.014 63.100 0.151 0.000 0.811 236 P CB 1.447 33.233 31.700 0.144 0.000 1.035 237 G N 2.680 111.270 108.800 -0.352 0.000 2.661 237 G HA2 -0.002 3.958 3.960 0.000 0.000 0.292 237 G HA3 -0.002 3.958 3.960 0.000 0.000 0.292 237 G C 1.125 175.406 174.900 -1.032 0.000 0.781 237 G CA -0.662 43.752 45.100 -1.142 0.000 1.860 237 G HN 0.664 nan 8.290 nan 0.000 0.512 238 W N 1.483 122.485 121.300 -0.497 0.000 2.721 238 W HA 0.004 4.664 4.660 0.000 0.000 0.245 238 W C 0.845 177.022 176.519 -0.568 0.000 1.276 238 W CA -0.067 56.984 57.345 -0.490 0.000 1.342 238 W CB -0.723 28.427 29.460 -0.516 0.000 1.135 238 W HN 0.779 nan 8.180 nan 0.000 0.654 239 W N 1.501 122.303 121.300 -0.830 0.000 3.278 239 W HA 0.387 5.047 4.660 0.000 0.000 0.308 239 W C 0.277 176.484 176.519 -0.520 0.000 1.253 239 W CA 0.071 56.982 57.345 -0.723 0.000 1.759 239 W CB -0.498 28.361 29.460 -1.000 0.000 1.093 239 W HN -0.265 nan 8.180 nan 0.000 0.648 240 E N 0.806 120.588 120.200 -0.696 0.000 4.230 240 E HA 0.126 4.476 4.350 0.000 0.000 0.216 240 E C 1.325 177.731 176.600 -0.323 0.000 1.132 240 E CA 0.121 56.213 56.400 -0.513 0.000 1.404 240 E CB 0.667 29.959 29.700 -0.681 0.000 1.183 240 E HN 0.359 nan 8.360 nan 0.000 0.431 241 G N 0.703 109.383 108.800 -0.201 0.000 2.402 241 G HA2 -0.083 3.877 3.960 0.000 0.000 0.216 241 G HA3 -0.083 3.877 3.960 0.000 0.000 0.216 241 G C 0.934 175.820 174.900 -0.023 0.000 1.162 241 G CA 0.848 45.901 45.100 -0.079 0.000 0.777 241 G HN 0.310 nan 8.290 nan 0.000 0.539 242 G N -0.037 108.760 108.800 -0.006 0.000 4.341 242 G HA2 0.539 4.499 3.960 0.000 0.000 0.251 242 G HA3 0.539 4.499 3.960 0.000 0.000 0.251 242 G C -3.260 171.670 174.900 0.051 0.000 1.036 242 G CA -0.703 44.415 45.100 0.030 0.000 0.708 242 G HN 0.035 nan 8.290 nan 0.000 0.510 243 P HA 0.230 nan 4.420 nan 0.000 0.276 243 P C 0.549 177.898 177.300 0.082 0.000 1.253 243 P CA 0.129 63.283 63.100 0.090 0.000 0.766 243 P CB 0.914 32.668 31.700 0.090 0.000 0.845 244 T N 0.184 114.810 114.554 0.121 0.000 2.889 244 T HA 0.394 4.744 4.350 0.000 0.000 0.291 244 T C 0.038 174.717 174.700 -0.035 0.000 0.995 244 T CA -0.652 61.473 62.100 0.042 0.000 1.092 244 T CB 0.412 69.314 68.868 0.056 0.000 0.954 244 T HN 0.030 nan 8.240 nan 0.000 0.506 245 V N 3.751 123.589 119.914 -0.127 0.000 2.313 245 V HA 0.279 4.399 4.120 0.000 0.000 0.278 245 V C -0.174 175.789 176.094 -0.218 0.000 1.017 245 V CA -0.882 61.305 62.300 -0.189 0.000 0.823 245 V CB -0.144 31.491 31.823 -0.313 0.000 1.010 245 V HN 0.922 nan 8.190 nan 0.000 0.443 246 H N 3.581 122.602 119.070 -0.083 0.000 2.562 246 H HA 0.517 5.073 4.556 0.000 0.000 0.352 246 H C -0.187 175.122 175.328 -0.033 0.000 1.125 246 H CA 0.234 56.287 56.048 0.009 0.000 1.379 246 H CB 0.748 30.595 29.762 0.141 0.000 1.464 246 H HN 0.480 nan 8.280 nan 0.000 0.563 250 N N 3.176 121.901 118.700 0.042 0.000 2.411 250 N HA -0.032 4.708 4.740 0.000 0.000 0.261 250 N C 0.913 176.470 175.510 0.079 0.000 1.248 250 N CA 0.384 53.431 53.050 -0.005 0.000 0.885 250 N CB 1.144 39.577 38.487 -0.090 0.000 1.062 250 N HN 0.914 nan 8.380 nan 0.000 0.471 251 K N 2.499 122.935 120.400 0.060 0.000 2.057 251 K HA -0.152 4.168 4.320 0.000 0.000 0.207 251 K C 1.848 178.533 176.600 0.142 0.000 1.049 251 K CA 1.347 57.697 56.287 0.105 0.000 0.931 251 K CB -0.174 32.347 32.500 0.035 0.000 0.714 251 K HN 0.547 nan 8.250 nan 0.000 0.440 252 S N -0.129 115.617 115.700 0.077 0.000 2.368 252 S HA -0.126 4.344 4.470 0.000 0.000 0.225 252 S C 1.971 176.632 174.600 0.103 0.000 1.030 252 S CA 1.243 59.487 58.200 0.072 0.000 0.999 252 S CB -0.352 62.868 63.200 0.033 0.000 0.844 252 S HN 0.477 nan 8.310 nan 0.000 0.459 253 A N 0.169 123.037 122.820 0.080 0.000 1.883 253 A HA -0.096 4.224 4.320 0.000 0.000 0.217 253 A C 2.061 179.838 177.584 0.322 0.000 1.186 253 A CA 1.847 53.951 52.037 0.112 0.000 0.624 253 A CB -1.262 17.584 19.000 -0.257 0.000 0.822 253 A HN 0.779 nan 8.150 nan 0.000 0.444 254 Y N 0.702 121.117 120.300 0.192 0.000 2.163 254 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 254 Y C 2.219 178.230 175.900 0.186 0.000 1.136 254 Y CA 2.177 60.434 58.100 0.261 0.000 1.147 254 Y CB -0.302 38.294 38.460 0.226 0.000 0.987 254 Y HN 0.453 nan 8.280 nan 0.000 0.509 255 E N -0.642 119.662 120.200 0.175 0.000 2.265 255 E HA -0.134 4.216 4.350 0.000 0.000 0.196 255 E C 2.144 178.735 176.600 -0.015 0.000 0.996 255 E CA 0.758 57.184 56.400 0.043 0.000 0.832 255 E CB -0.355 29.417 29.700 0.119 0.000 0.756 255 E HN 0.645 nan 8.360 nan 0.000 0.491 256 G N 0.669 109.492 108.800 0.038 0.000 2.712 256 G HA2 -0.008 3.952 3.960 0.000 0.000 0.212 256 G HA3 -0.008 3.952 3.960 0.000 0.000 0.212 256 G C 0.659 175.551 174.900 -0.014 0.000 1.142 256 G CA -0.211 44.907 45.100 0.030 0.000 0.789 256 G HN 0.021 nan 8.290 nan 0.000 0.535 257 L N 1.148 122.340 121.223 -0.051 0.000 2.439 257 L HA 0.174 4.514 4.340 0.000 0.000 0.269 257 L C 1.262 178.026 176.870 -0.176 0.000 1.179 257 L CA -0.398 54.361 54.840 -0.135 0.000 0.828 257 L CB 0.866 42.820 42.059 -0.175 0.000 1.106 257 L HN -0.011 nan 8.230 nan 0.000 0.467 258 T N 3.223 117.641 114.554 -0.228 0.000 2.946 258 T HA 0.030 4.380 4.350 0.000 0.000 0.311 258 T C -1.526 173.071 174.700 -0.171 0.000 1.063 258 T CA -0.955 61.008 62.100 -0.229 0.000 1.139 258 T CB 0.855 69.515 68.868 -0.347 0.000 0.994 258 T HN 0.401 nan 8.240 nan 0.000 0.547 259 P HA -0.067 nan 4.420 nan 0.000 0.218 259 P C 1.594 178.869 177.300 -0.042 0.000 1.146 259 P CA 1.079 64.128 63.100 -0.085 0.000 0.813 259 P CB -0.028 31.636 31.700 -0.060 0.000 0.778 260 T N -1.576 112.946 114.554 -0.053 0.000 2.699 260 T HA -0.201 4.149 4.350 0.000 0.000 0.268 260 T C 1.409 176.217 174.700 0.179 0.000 1.036 260 T CA 1.405 63.515 62.100 0.017 0.000 1.147 260 T CB -0.831 68.002 68.868 -0.058 0.000 0.862 260 T HN 0.063 nan 8.240 nan 0.000 0.446 261 Y N 1.641 121.888 120.300 -0.088 0.000 2.395 261 Y HA 0.090 4.640 4.550 0.000 0.000 0.293 261 Y C 2.578 178.466 175.900 -0.020 0.000 1.123 261 Y CA -0.192 57.879 58.100 -0.049 0.000 1.227 261 Y CB -0.810 37.503 38.460 -0.245 0.000 1.012 261 Y HN 0.354 nan 8.280 nan 0.000 0.552 262 Q N -0.941 118.879 119.800 0.033 0.000 2.061 262 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 262 Q C 2.560 178.582 176.000 0.038 0.000 0.984 262 Q CA 2.025 57.795 55.803 -0.054 0.000 0.846 262 Q CB -0.343 28.264 28.738 -0.218 0.000 0.902 262 Q HN 0.295 nan 8.270 nan 0.000 0.421 263 S N 0.548 116.268 115.700 0.033 0.000 2.355 263 S HA -0.141 4.329 4.470 0.000 0.000 0.222 263 S C 1.880 176.478 174.600 -0.002 0.000 1.031 263 S CA 0.929 59.140 58.200 0.018 0.000 0.993 263 S CB -0.237 62.977 63.200 0.025 0.000 0.859 263 S HN 0.328 nan 8.310 nan 0.000 0.453 264 L N 1.526 122.766 121.223 0.029 0.000 2.042 264 L HA 0.004 4.344 4.340 0.000 0.000 0.210 264 L C 2.147 178.961 176.870 -0.093 0.000 1.076 264 L CA 1.764 56.590 54.840 -0.023 0.000 0.749 264 L CB -0.955 41.097 42.059 -0.011 0.000 0.893 264 L HN 0.450 nan 8.230 nan 0.000 0.432 265 L N -0.334 120.850 121.223 -0.064 0.000 2.046 265 L HA -0.181 4.159 4.340 0.000 0.000 0.208 265 L C 2.694 179.441 176.870 -0.206 0.000 1.077 265 L CA 1.719 56.469 54.840 -0.150 0.000 0.747 265 L CB -0.625 41.405 42.059 -0.049 0.000 0.896 265 L HN 0.267 nan 8.230 nan 0.000 0.432 266 R N -1.470 118.872 120.500 -0.264 0.000 2.075 266 R HA -0.113 4.228 4.340 0.000 0.000 0.232 266 R C 2.080 178.306 176.300 -0.123 0.000 1.126 266 R CA 1.782 57.638 56.100 -0.407 0.000 0.963 266 R CB -0.840 29.203 30.300 -0.429 0.000 0.858 266 R HN 0.392 nan 8.270 nan 0.000 0.435 267 T N 1.073 115.589 114.554 -0.064 0.000 2.708 267 T HA -0.150 4.200 4.350 0.000 0.000 0.266 267 T C 1.969 176.664 174.700 -0.008 0.000 1.037 267 T CA 1.529 63.625 62.100 -0.007 0.000 1.146 267 T CB -0.256 68.592 68.868 -0.033 0.000 0.865 267 T HN 0.387 nan 8.240 nan 0.000 0.435 268 A N 0.604 123.383 122.820 -0.069 0.000 1.877 268 A HA -0.133 4.187 4.320 0.000 0.000 0.216 268 A C 2.723 180.303 177.584 -0.006 0.000 1.186 268 A CA 1.605 53.591 52.037 -0.086 0.000 0.620 268 A CB -1.346 17.535 19.000 -0.198 0.000 0.822 268 A HN 0.637 nan 8.150 nan 0.000 0.443 269 C N -1.676 117.642 119.300 0.030 0.000 2.413 269 C HA -0.123 4.337 4.460 0.000 0.000 0.276 269 C C 2.557 177.727 174.990 0.301 0.000 1.248 269 C CA 1.192 60.342 59.018 0.220 0.000 1.742 269 C CB -1.730 26.207 27.740 0.328 0.000 2.017 269 C HN 0.792 nan 8.230 nan 0.000 0.481 270 H N 0.333 119.478 119.070 0.125 0.000 2.319 270 H HA -0.135 4.421 4.556 0.000 0.000 0.299 270 H C 2.281 177.626 175.328 0.029 0.000 1.092 270 H CA 1.392 57.493 56.048 0.088 0.000 1.302 270 H CB 0.038 29.777 29.762 -0.039 0.000 1.373 270 H HN 0.461 nan 8.280 nan 0.000 0.497 271 A N 0.680 123.574 122.820 0.124 0.000 1.898 271 A HA -0.063 4.257 4.320 0.000 0.000 0.216 271 A C 2.518 180.151 177.584 0.082 0.000 1.181 271 A CA 1.306 53.362 52.037 0.031 0.000 0.620 271 A CB -0.987 17.999 19.000 -0.024 0.000 0.819 271 A HN 0.568 nan 8.150 nan 0.000 0.442 272 A N -0.058 122.836 122.820 0.125 0.000 1.930 272 A HA -0.162 4.158 4.320 0.000 0.000 0.217 272 A C 1.797 179.502 177.584 0.201 0.000 1.175 272 A CA 2.106 54.237 52.037 0.158 0.000 0.627 272 A CB -0.660 18.477 19.000 0.228 0.000 0.815 272 A HN 0.565 nan 8.150 nan 0.000 0.443 273 D N -0.042 120.510 120.400 0.253 0.000 2.097 273 D HA -0.069 4.571 4.640 0.000 0.000 0.195 273 D C 2.029 178.449 176.300 0.201 0.000 0.989 273 D CA 1.810 55.958 54.000 0.247 0.000 0.827 273 D CB -0.218 40.778 40.800 0.327 0.000 0.966 273 D HN 0.323 nan 8.370 nan 0.000 0.456 274 A N 0.325 123.252 122.820 0.178 0.000 1.902 274 A HA -0.169 4.151 4.320 0.000 0.000 0.217 274 A C 1.565 179.208 177.584 0.098 0.000 1.181 274 A CA 0.846 52.958 52.037 0.126 0.000 0.623 274 A CB -0.856 18.184 19.000 0.066 0.000 0.818 274 A HN 0.428 nan 8.150 nan 0.000 0.443 278 Q N 0.005 119.882 119.800 0.129 0.000 2.170 278 Q HA -0.096 4.244 4.340 0.000 0.000 0.203 278 Q C 1.857 177.929 176.000 0.120 0.000 0.976 278 Q CA 1.975 57.845 55.803 0.111 0.000 0.858 278 Q CB -0.038 28.737 28.738 0.062 0.000 0.907 278 Q HN 0.466 nan 8.270 nan 0.000 0.433 279 L N -0.747 120.514 121.223 0.063 0.000 2.027 279 L HA -0.143 4.197 4.340 0.000 0.000 0.206 279 L C 1.751 178.599 176.870 -0.036 0.000 1.074 279 L CA 1.786 56.619 54.840 -0.012 0.000 0.745 279 L CB -0.582 41.393 42.059 -0.139 0.000 0.898 279 L HN 0.156 nan 8.230 nan 0.000 0.433 280 Y N 0.219 120.530 120.300 0.019 0.000 2.181 280 Y HA -0.229 4.321 4.550 0.000 0.000 0.288 280 Y C 2.471 178.393 175.900 0.037 0.000 1.146 280 Y CA 1.723 59.825 58.100 0.004 0.000 1.164 280 Y CB -0.531 37.947 38.460 0.030 0.000 0.982 280 Y HN 0.278 nan 8.280 nan 0.000 0.515 281 D N -1.128 119.414 120.400 0.237 0.000 2.178 281 D HA -0.243 4.397 4.640 0.000 0.000 0.201 281 D C 2.014 178.416 176.300 0.171 0.000 0.980 281 D CA 0.977 55.082 54.000 0.175 0.000 0.842 281 D CB -0.643 40.256 40.800 0.164 0.000 0.948 281 D HN 0.501 nan 8.370 nan 0.000 0.472 282 W N 1.447 122.752 121.300 0.010 0.000 2.409 282 W HA -0.116 4.544 4.660 0.000 0.000 0.299 282 W C 1.437 177.942 176.519 -0.023 0.000 1.203 282 W CA 0.680 58.016 57.345 -0.015 0.000 1.298 282 W CB 0.192 29.627 29.460 -0.042 0.000 1.127 282 W HN -0.141 nan 8.180 nan 0.000 0.528 283 K N 0.257 120.605 120.400 -0.087 0.000 2.211 283 K HA -0.059 4.261 4.320 0.000 0.000 0.201 283 K C 1.490 178.060 176.600 -0.050 0.000 1.052 283 K CA 0.574 56.746 56.287 -0.192 0.000 0.973 283 K CB -0.777 31.485 32.500 -0.395 0.000 0.766 283 K HN 0.116 nan 8.250 nan 0.000 0.466 284 N N 1.095 119.825 118.700 0.050 0.000 2.104 284 N HA -0.096 4.644 4.740 0.000 0.000 0.190 284 N C -1.189 174.339 175.510 0.029 0.000 1.024 284 N CA 1.204 54.329 53.050 0.126 0.000 0.853 284 N CB -1.254 37.322 38.487 0.147 0.000 1.008 284 N HN 0.080 nan 8.380 nan 0.000 0.424 285 P HA -0.054 nan 4.420 nan 0.000 0.215 285 P C 1.337 178.580 177.300 -0.096 0.000 1.153 285 P CA 1.530 64.571 63.100 -0.098 0.000 0.853 285 P CB -0.132 31.472 31.700 -0.160 0.000 0.788 286 T N -0.617 113.858 114.554 -0.133 0.000 2.746 286 T HA -0.146 4.204 4.350 0.000 0.000 0.267 286 T C 1.905 176.600 174.700 -0.008 0.000 1.039 286 T CA 1.716 63.760 62.100 -0.093 0.000 1.142 286 T CB -0.960 67.836 68.868 -0.120 0.000 0.866 286 T HN 0.061 nan 8.240 nan 0.000 0.444 287 A N 0.885 123.741 122.820 0.061 0.000 1.898 287 A HA 0.020 4.340 4.320 0.000 0.000 0.216 287 A C 2.245 179.887 177.584 0.097 0.000 1.181 287 A CA 1.041 53.150 52.037 0.119 0.000 0.620 287 A CB -0.686 18.459 19.000 0.241 0.000 0.819 287 A HN 0.424 nan 8.150 nan 0.000 0.442 288 I N -0.313 120.304 120.570 0.079 0.000 2.394 288 I HA -0.174 3.996 4.170 0.000 0.000 0.251 288 I C 2.116 178.241 176.117 0.013 0.000 1.136 288 I CA 1.608 62.947 61.300 0.065 0.000 1.425 288 I CB -0.180 37.825 38.000 0.007 0.000 1.079 288 I HN 0.234 nan 8.210 nan 0.000 0.425 289 K N -0.599 119.790 120.400 -0.017 0.000 2.057 289 K HA -0.131 4.189 4.320 0.000 0.000 0.206 289 K C 2.361 178.934 176.600 -0.044 0.000 1.050 289 K CA 1.474 57.738 56.287 -0.039 0.000 0.935 289 K CB -0.337 32.132 32.500 -0.051 0.000 0.715 289 K HN 0.287 nan 8.250 nan 0.000 0.439 290 S N 1.011 116.688 115.700 -0.037 0.000 2.368 290 S HA -0.080 4.390 4.470 0.000 0.000 0.225 290 S C 1.915 176.441 174.600 -0.125 0.000 1.030 290 S CA 0.927 59.090 58.200 -0.063 0.000 0.999 290 S CB -0.187 62.991 63.200 -0.037 0.000 0.844 290 S HN 0.185 nan 8.310 nan 0.000 0.459 291 L N 0.898 122.065 121.223 -0.094 0.000 2.017 291 L HA -0.079 4.261 4.340 0.000 0.000 0.208 291 L C 2.522 179.288 176.870 -0.174 0.000 1.073 291 L CA 1.168 55.905 54.840 -0.171 0.000 0.745 291 L CB -0.584 41.513 42.059 0.064 0.000 0.894 291 L HN 0.231 nan 8.230 nan 0.000 0.432 292 V N -0.037 119.834 119.914 -0.071 0.000 2.343 292 V HA -0.288 3.832 4.120 0.000 0.000 0.247 292 V C 2.718 178.760 176.094 -0.087 0.000 1.051 292 V CA 1.744 64.009 62.300 -0.059 0.000 1.036 292 V CB -0.904 30.897 31.823 -0.037 0.000 0.654 292 V HN 0.497 nan 8.190 nan 0.000 0.451 293 A N -0.967 121.797 122.820 -0.094 0.000 2.024 293 A HA -0.274 4.046 4.320 0.000 0.000 0.220 293 A C 2.054 179.571 177.584 -0.112 0.000 1.164 293 A CA 1.733 53.718 52.037 -0.086 0.000 0.643 293 A CB -0.426 18.530 19.000 -0.074 0.000 0.806 293 A HN 0.661 nan 8.150 nan 0.000 0.451 294 Q N -1.940 117.738 119.800 -0.203 0.000 2.320 294 Q HA 0.301 4.641 4.340 0.000 0.000 0.201 294 Q C 1.000 176.881 176.000 -0.198 0.000 0.910 294 Q CA 0.341 55.985 55.803 -0.265 0.000 0.946 294 Q CB 0.275 28.665 28.738 -0.580 0.000 1.062 294 Q HN 0.855 nan 8.270 nan 0.000 0.503 295 G N 0.422 109.148 108.800 -0.125 0.000 2.179 295 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 295 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 295 G C 0.277 175.172 174.900 -0.008 0.000 0.990 295 G CA -0.073 45.007 45.100 -0.034 0.000 0.646 295 G HN 0.285 nan 8.290 nan 0.000 0.517 296 T N 1.072 115.606 114.554 -0.033 0.000 2.928 296 T HA 0.383 4.733 4.350 0.000 0.000 0.305 296 T C 0.296 175.022 174.700 0.043 0.000 1.035 296 T CA 0.749 62.903 62.100 0.090 0.000 1.145 296 T CB 1.317 70.278 68.868 0.154 0.000 0.963 296 T HN 0.256 nan 8.240 nan 0.000 0.545 297 Q N 3.226 123.038 119.800 0.021 0.000 2.509 297 Q HA 0.396 4.736 4.340 0.000 0.000 0.236 297 Q C -0.691 175.313 176.000 0.007 0.000 1.073 297 Q CA -0.176 55.610 55.803 -0.029 0.000 0.867 297 Q CB 0.113 28.730 28.738 -0.202 0.000 1.181 297 Q HN 0.595 nan 8.270 nan 0.000 0.526 298 L N 3.486 124.713 121.223 0.007 0.000 2.410 298 L HA 0.346 4.686 4.340 0.000 0.000 0.273 298 L C 0.233 177.050 176.870 -0.089 0.000 1.152 298 L CA 0.092 54.926 54.840 -0.011 0.000 0.855 298 L CB 0.368 42.436 42.059 0.015 0.000 1.129 298 L HN 0.295 nan 8.230 nan 0.000 0.463 299 R N 4.051 124.347 120.500 -0.339 0.000 2.533 299 R HA 0.404 4.744 4.340 0.000 0.000 0.288 299 R C -2.690 173.004 176.300 -1.010 0.000 1.039 299 R CA -2.015 53.679 56.100 -0.677 0.000 0.909 299 R CB 2.058 31.636 30.300 -1.203 0.000 1.195 299 R HN 0.251 nan 8.270 nan 0.000 0.438 300 P HA 0.166 nan 4.420 nan 0.000 0.275 300 P C -0.339 176.717 177.300 -0.408 0.000 1.227 300 P CA -0.403 62.044 63.100 -1.089 0.000 0.781 300 P CB 0.376 31.688 31.700 -0.648 0.000 0.906 301 F N 1.241 121.102 119.950 -0.147 0.000 2.602 301 F HA -0.000 4.527 4.527 0.000 0.000 0.385 301 F C 1.841 177.614 175.800 -0.044 0.000 1.063 301 F CA 0.522 58.533 58.000 0.019 0.000 1.233 301 F CB -0.382 38.672 39.000 0.090 0.000 1.067 301 F HN 0.270 nan 8.300 nan 0.000 0.564 302 S N 4.382 120.186 115.700 0.174 0.000 2.576 302 S HA 0.157 4.627 4.470 0.000 0.000 0.272 302 S C -1.778 172.843 174.600 0.036 0.000 1.352 302 S CA -1.048 57.188 58.200 0.061 0.000 1.021 302 S CB 0.956 64.178 63.200 0.036 0.000 0.887 302 S HN 0.396 nan 8.310 nan 0.000 0.542 303 P HA -0.140 nan 4.420 nan 0.000 0.216 303 P C 1.478 178.748 177.300 -0.050 0.000 1.150 303 P CA 1.330 64.412 63.100 -0.031 0.000 0.843 303 P CB 0.017 31.693 31.700 -0.040 0.000 0.787 304 E N -0.252 119.924 120.200 -0.040 0.000 2.058 304 E HA -0.189 4.161 4.350 0.000 0.000 0.194 304 E C 1.934 178.491 176.600 -0.070 0.000 0.997 304 E CA 1.182 57.551 56.400 -0.051 0.000 0.801 304 E CB -0.476 29.201 29.700 -0.037 0.000 0.746 304 E HN 0.166 nan 8.360 nan 0.000 0.450 305 I N 0.785 121.319 120.570 -0.060 0.000 2.202 305 I HA -0.292 3.878 4.170 0.000 0.000 0.242 305 I C 2.485 178.490 176.117 -0.187 0.000 1.091 305 I CA 0.821 62.057 61.300 -0.107 0.000 1.368 305 I CB -0.174 37.784 38.000 -0.070 0.000 1.058 305 I HN 0.194 nan 8.210 nan 0.000 0.410 306 L N -0.053 121.089 121.223 -0.134 0.000 2.046 306 L HA -0.243 4.097 4.340 0.000 0.000 0.208 306 L C 2.663 179.402 176.870 -0.218 0.000 1.077 306 L CA 1.194 55.932 54.840 -0.170 0.000 0.747 306 L CB -0.552 41.491 42.059 -0.026 0.000 0.896 306 L HN 0.260 nan 8.230 nan 0.000 0.432 307 Q N 0.281 119.977 119.800 -0.174 0.000 2.084 307 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 307 Q C 2.187 178.114 176.000 -0.122 0.000 0.978 307 Q CA 2.151 57.860 55.803 -0.158 0.000 0.844 307 Q CB -0.263 28.403 28.738 -0.120 0.000 0.898 307 Q HN 0.442 nan 8.270 nan 0.000 0.426 308 A N -0.697 122.039 122.820 -0.140 0.000 1.877 308 A HA -0.194 4.126 4.320 0.000 0.000 0.216 308 A C 2.447 179.916 177.584 -0.192 0.000 1.186 308 A CA 1.500 53.456 52.037 -0.136 0.000 0.620 308 A CB -1.135 17.793 19.000 -0.120 0.000 0.822 308 A HN 0.600 nan 8.150 nan 0.000 0.443 309 C N -1.960 117.157 119.300 -0.304 0.000 2.425 309 C HA -0.086 4.374 4.460 0.000 0.000 0.277 309 C C 2.407 177.203 174.990 -0.323 0.000 1.280 309 C CA 0.956 59.692 59.018 -0.470 0.000 1.744 309 C CB -1.685 25.410 27.740 -1.075 0.000 1.989 309 C HN 0.677 nan 8.230 nan 0.000 0.491 310 F N 1.972 121.544 119.950 -0.629 0.000 2.102 310 F HA -0.146 4.381 4.527 0.000 0.000 0.298 310 F C 2.359 177.943 175.800 -0.359 0.000 1.105 310 F CA 2.002 59.469 58.000 -0.889 0.000 1.239 310 F CB -0.514 37.860 39.000 -1.044 0.000 0.991 310 F HN 0.309 nan 8.300 nan 0.000 0.474 311 E N 0.109 120.166 120.200 -0.238 0.000 2.072 311 E HA -0.175 4.175 4.350 0.000 0.000 0.191 311 E C 2.383 178.880 176.600 -0.172 0.000 0.985 311 E CA 0.970 57.245 56.400 -0.208 0.000 0.801 311 E CB -0.458 29.194 29.700 -0.080 0.000 0.750 311 E HN 0.489 nan 8.360 nan 0.000 0.452 312 A N 1.618 124.355 122.820 -0.138 0.000 1.908 312 A HA -0.165 4.155 4.320 0.000 0.000 0.218 312 A C 2.414 179.967 177.584 -0.051 0.000 1.181 312 A CA 1.812 53.798 52.037 -0.084 0.000 0.627 312 A CB -0.719 18.235 19.000 -0.077 0.000 0.818 312 A HN 0.299 nan 8.150 nan 0.000 0.445 313 A N 0.198 122.983 122.820 -0.059 0.000 1.902 313 A HA -0.214 4.107 4.320 0.000 0.000 0.217 313 A C 1.916 179.528 177.584 0.047 0.000 1.181 313 A CA 1.863 53.910 52.037 0.016 0.000 0.623 313 A CB -0.659 18.408 19.000 0.112 0.000 0.818 313 A HN 0.548 nan 8.150 nan 0.000 0.443 314 N N 0.056 118.736 118.700 -0.033 0.000 2.166 314 N HA -0.141 4.599 4.740 0.000 0.000 0.186 314 N C 1.606 177.170 175.510 0.090 0.000 1.019 314 N CA 1.517 54.607 53.050 0.066 0.000 0.856 314 N CB -0.441 37.925 38.487 -0.202 0.000 0.993 314 N HN 0.680 nan 8.380 nan 0.000 0.426 315 E N 0.264 120.468 120.200 0.007 0.000 2.070 315 E HA -0.136 4.214 4.350 0.000 0.000 0.197 315 E C 1.958 178.559 176.600 0.002 0.000 1.004 315 E CA 1.180 57.582 56.400 0.004 0.000 0.805 315 E CB -0.032 29.655 29.700 -0.021 0.000 0.744 315 E HN 0.078 nan 8.360 nan 0.000 0.451 316 V N 0.563 120.465 119.914 -0.021 0.000 2.295 316 V HA -0.274 3.846 4.120 0.000 0.000 0.246 316 V C 1.965 177.975 176.094 -0.139 0.000 1.049 316 V CA 1.826 64.056 62.300 -0.116 0.000 1.024 316 V CB -0.722 31.009 31.823 -0.153 0.000 0.648 316 V HN 0.251 nan 8.190 nan 0.000 0.447 317 Y N 0.898 121.236 120.300 0.064 0.000 2.151 317 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 317 Y C 2.559 178.499 175.900 0.066 0.000 1.166 317 Y CA 1.478 59.619 58.100 0.068 0.000 1.163 317 Y CB -1.158 37.402 38.460 0.167 0.000 0.974 317 Y HN 0.201 nan 8.280 nan 0.000 0.511 318 A N -0.068 122.881 122.820 0.215 0.000 1.902 318 A HA -0.134 4.186 4.320 0.000 0.000 0.217 318 A C 1.314 178.927 177.584 0.049 0.000 1.181 318 A CA 0.869 52.990 52.037 0.140 0.000 0.623 318 A CB -0.654 18.405 19.000 0.097 0.000 0.818 318 A HN 0.464 nan 8.150 nan 0.000 0.443 322 A N 1.306 124.149 122.820 0.039 0.000 1.968 322 A HA -0.067 4.253 4.320 0.000 0.000 0.217 322 A C 2.081 179.667 177.584 0.004 0.000 1.169 322 A CA 1.956 54.008 52.037 0.024 0.000 0.638 322 A CB -0.180 18.825 19.000 0.009 0.000 0.812 322 A HN 0.233 nan 8.150 nan 0.000 0.446 323 S N -2.128 113.552 115.700 -0.033 0.000 2.578 323 S HA 0.187 4.657 4.470 0.000 0.000 0.228 323 S C 0.158 174.735 174.600 -0.038 0.000 1.022 323 S CA -0.046 58.127 58.200 -0.045 0.000 0.967 323 S CB 0.033 63.183 63.200 -0.083 0.000 0.914 323 S HN 0.337 nan 8.310 nan 0.000 0.515 324 N N 1.585 120.274 118.700 -0.018 0.000 2.675 324 N HA 0.409 5.149 4.740 0.000 0.000 0.254 324 N C -2.747 172.832 175.510 0.115 0.000 1.224 324 N CA -1.737 51.325 53.050 0.020 0.000 0.777 324 N CB 1.791 40.243 38.487 -0.057 0.000 1.256 324 N HN -0.112 nan 8.380 nan 0.000 0.531 325 P HA -0.102 nan 4.420 nan 0.000 0.216 325 P C 1.069 178.456 177.300 0.145 0.000 1.153 325 P CA 1.390 64.562 63.100 0.119 0.000 0.858 325 P CB 0.387 32.140 31.700 0.089 0.000 0.789 326 A N -1.310 121.594 122.820 0.141 0.000 1.902 326 A HA -0.210 4.110 4.320 0.000 0.000 0.217 326 A C 2.134 179.778 177.584 0.101 0.000 1.181 326 A CA 1.428 53.541 52.037 0.127 0.000 0.623 326 A CB -1.802 17.289 19.000 0.152 0.000 0.818 326 A HN 0.150 nan 8.150 nan 0.000 0.443 327 F N 0.651 120.580 119.950 -0.034 0.000 2.102 327 F HA -0.155 4.372 4.527 0.000 0.000 0.298 327 F C 2.245 178.132 175.800 0.144 0.000 1.105 327 F CA 2.280 60.285 58.000 0.008 0.000 1.239 327 F CB -0.169 38.815 39.000 -0.027 0.000 0.991 327 F HN 0.186 nan 8.300 nan 0.000 0.474 328 K N 0.571 121.233 120.400 0.437 0.000 2.063 328 K HA -0.281 4.039 4.320 0.000 0.000 0.208 328 K C 2.353 179.085 176.600 0.221 0.000 1.048 328 K CA 1.854 58.361 56.287 0.366 0.000 0.928 328 K CB -0.293 32.366 32.500 0.266 0.000 0.713 328 K HN 0.285 nan 8.250 nan 0.000 0.442 329 K N 0.618 121.118 120.400 0.166 0.000 2.026 329 K HA -0.111 4.209 4.320 0.000 0.000 0.208 329 K C 2.119 178.802 176.600 0.138 0.000 1.048 329 K CA 1.485 57.852 56.287 0.134 0.000 0.929 329 K CB -0.066 32.509 32.500 0.126 0.000 0.713 329 K HN 0.148 nan 8.250 nan 0.000 0.439 330 I N -0.148 120.499 120.570 0.129 0.000 2.233 330 I HA -0.255 3.915 4.170 0.000 0.000 0.243 330 I C 2.373 178.547 176.117 0.095 0.000 1.093 330 I CA 0.981 62.381 61.300 0.168 0.000 1.380 330 I CB -0.406 37.686 38.000 0.154 0.000 1.067 330 I HN 0.473 nan 8.210 nan 0.000 0.413 331 W N 2.600 123.766 121.300 -0.222 0.000 2.358 331 W HA -0.229 4.431 4.660 0.000 0.000 0.303 331 W C 1.829 178.269 176.519 -0.132 0.000 1.208 331 W CA 1.308 58.494 57.345 -0.265 0.000 1.274 331 W CB -0.068 29.201 29.460 -0.319 0.000 1.138 331 W HN 0.183 nan 8.180 nan 0.000 0.515 332 D N -0.174 120.168 120.400 -0.096 0.000 2.178 332 D HA -0.187 4.453 4.640 0.000 0.000 0.201 332 D C 2.302 178.507 176.300 -0.158 0.000 0.980 332 D CA 1.730 55.624 54.000 -0.176 0.000 0.842 332 D CB -0.619 40.174 40.800 -0.012 0.000 0.948 332 D HN 0.071 nan 8.370 nan 0.000 0.472 333 S N -0.325 115.357 115.700 -0.030 0.000 2.355 333 S HA -0.073 4.397 4.470 0.000 0.000 0.222 333 S C 2.103 176.671 174.600 -0.053 0.000 1.031 333 S CA 0.560 58.825 58.200 0.108 0.000 0.993 333 S CB -0.211 63.213 63.200 0.374 0.000 0.859 333 S HN 0.170 nan 8.310 nan 0.000 0.453 334 I N 1.223 121.558 120.570 -0.392 0.000 2.179 334 I HA -0.187 3.983 4.170 0.000 0.000 0.242 334 I C 2.650 178.430 176.117 -0.562 0.000 1.088 334 I CA 1.303 62.157 61.300 -0.743 0.000 1.357 334 I CB -0.326 37.201 38.000 -0.788 0.000 1.051 334 I HN 0.271 nan 8.210 nan 0.000 0.409 335 K N 0.820 120.751 120.400 -0.782 0.000 2.103 335 K HA -0.170 4.150 4.320 0.000 0.000 0.207 335 K C 2.269 178.688 176.600 -0.302 0.000 1.048 335 K CA 1.485 57.356 56.287 -0.694 0.000 0.930 335 K CB -0.233 31.744 32.500 -0.872 0.000 0.716 335 K HN 0.336 nan 8.250 nan 0.000 0.444 336 A N 0.954 123.665 122.820 -0.181 0.000 1.877 336 A HA -0.189 4.131 4.320 0.000 0.000 0.216 336 A C 1.966 179.587 177.584 0.063 0.000 1.186 336 A CA 1.287 53.306 52.037 -0.031 0.000 0.620 336 A CB -0.635 18.385 19.000 0.032 0.000 0.822 336 A HN 0.340 nan 8.150 nan 0.000 0.443 337 F N 0.370 120.283 119.950 -0.061 0.000 2.206 337 F HA -0.019 4.508 4.527 0.000 0.000 0.298 337 F C 2.268 178.065 175.800 -0.005 0.000 1.090 337 F CA 1.374 59.373 58.000 -0.001 0.000 1.323 337 F CB -0.346 38.689 39.000 0.057 0.000 1.028 337 F HN 0.207 nan 8.300 nan 0.000 0.492 338 R N 0.247 120.649 120.500 -0.162 0.000 2.096 338 R HA -0.214 4.126 4.340 0.000 0.000 0.240 338 R C 2.448 178.722 176.300 -0.044 0.000 1.139 338 R CA 2.250 58.270 56.100 -0.133 0.000 0.952 338 R CB -0.530 29.726 30.300 -0.073 0.000 0.854 338 R HN 0.469 nan 8.270 nan 0.000 0.436 339 S N -0.169 115.499 115.700 -0.053 0.000 2.387 339 S HA -0.096 4.375 4.470 0.000 0.000 0.226 339 S C 1.767 176.343 174.600 -0.041 0.000 1.026 339 S CA 0.914 59.110 58.200 -0.005 0.000 0.972 339 S CB -0.205 62.987 63.200 -0.013 0.000 0.814 339 S HN 0.421 nan 8.310 nan 0.000 0.477 340 E N 0.730 120.870 120.200 -0.101 0.000 2.051 340 E HA -0.235 4.115 4.350 0.000 0.000 0.192 340 E C 2.073 178.567 176.600 -0.176 0.000 0.991 340 E CA 1.555 57.899 56.400 -0.094 0.000 0.799 340 E CB -0.325 29.352 29.700 -0.038 0.000 0.748 340 E HN 0.792 nan 8.360 nan 0.000 0.449 341 H N -0.356 118.345 119.070 -0.615 0.000 2.319 341 H HA -0.180 4.377 4.556 0.000 0.000 0.299 341 H C 1.551 176.658 175.328 -0.369 0.000 1.092 341 H CA 1.868 57.520 56.048 -0.660 0.000 1.302 341 H CB -0.254 28.822 29.762 -1.144 0.000 1.373 341 H HN 0.151 nan 8.280 nan 0.000 0.497 342 Y N -0.082 120.080 120.300 -0.231 0.000 2.561 342 Y HA -0.049 4.502 4.550 0.000 0.000 0.291 342 Y C 2.624 178.406 175.900 -0.196 0.000 1.141 342 Y CA 1.222 59.179 58.100 -0.239 0.000 1.303 342 Y CB -0.278 38.111 38.460 -0.118 0.000 1.015 342 Y HN 0.286 nan 8.280 nan 0.000 0.547 343 T N -0.488 114.062 114.554 -0.006 0.000 2.732 343 T HA -0.218 4.132 4.350 0.000 0.000 0.261 343 T C 1.772 176.503 174.700 0.052 0.000 1.040 343 T CA 1.479 63.590 62.100 0.018 0.000 1.145 343 T CB -0.517 68.375 68.868 0.040 0.000 0.866 343 T HN 0.670 nan 8.240 nan 0.000 0.427 344 W N 1.899 123.108 121.300 -0.153 0.000 2.409 344 W HA -0.009 4.651 4.660 0.000 0.000 0.299 344 W C 2.345 178.776 176.519 -0.147 0.000 1.203 344 W CA 0.800 58.069 57.345 -0.127 0.000 1.298 344 W CB -0.257 29.137 29.460 -0.109 0.000 1.127 344 W HN 0.266 nan 8.180 nan 0.000 0.528 345 A N 1.514 124.018 122.820 -0.526 0.000 2.070 345 A HA -0.293 4.027 4.320 0.000 0.000 0.220 345 A C 1.938 179.291 177.584 -0.385 0.000 1.159 345 A CA 1.809 53.466 52.037 -0.635 0.000 0.656 345 A CB -0.998 17.616 19.000 -0.643 0.000 0.800 345 A HN 0.705 nan 8.150 nan 0.000 0.453 346 Q N -0.652 118.973 119.800 -0.291 0.000 2.482 346 Q HA 0.095 4.436 4.340 0.000 0.000 0.209 346 Q C 1.293 177.227 176.000 -0.110 0.000 0.961 346 Q CA 0.686 56.348 55.803 -0.236 0.000 0.945 346 Q CB -0.362 28.205 28.738 -0.284 0.000 1.012 346 Q HN 0.679 nan 8.270 nan 0.000 0.515 347 I N 0.845 121.274 120.570 -0.234 0.000 4.785 347 I HA 0.034 4.204 4.170 0.000 0.000 0.227 347 I C 2.246 178.241 176.117 -0.202 0.000 0.968 347 I CA 0.501 61.696 61.300 -0.176 0.000 1.561 347 I CB -0.506 37.429 38.000 -0.109 0.000 1.418 347 I HN 0.206 nan 8.210 nan 0.000 0.449 348 A N 0.345 122.919 122.820 -0.411 0.000 1.873 348 A HA -0.134 4.186 4.320 0.000 0.000 0.215 348 A C 2.176 179.670 177.584 -0.151 0.000 1.186 348 A CA 1.343 53.243 52.037 -0.228 0.000 0.616 348 A CB -0.584 18.297 19.000 -0.198 0.000 0.823 348 A HN 0.492 nan 8.150 nan 0.000 0.442 349 E N -1.123 118.907 120.200 -0.284 0.000 2.031 349 E HA -0.200 4.150 4.350 0.000 0.000 0.193 349 E C 1.917 178.546 176.600 0.048 0.000 0.994 349 E CA 1.521 57.857 56.400 -0.105 0.000 0.800 349 E CB -0.561 29.042 29.700 -0.162 0.000 0.752 349 E HN 0.749 nan 8.360 nan 0.000 0.447 350 Y N 2.423 122.655 120.300 -0.114 0.000 2.200 350 Y HA -0.129 4.421 4.550 0.000 0.000 0.290 350 Y C 2.013 177.914 175.900 0.001 0.000 1.137 350 Y CA 1.417 59.489 58.100 -0.045 0.000 1.163 350 Y CB -0.221 38.197 38.460 -0.070 0.000 0.988 350 Y HN 0.028 nan 8.280 nan 0.000 0.518 351 N N -1.051 117.698 118.700 0.081 0.000 2.142 351 N HA -0.249 4.491 4.740 0.000 0.000 0.186 351 N C 1.760 177.299 175.510 0.048 0.000 1.023 351 N CA 1.580 54.649 53.050 0.031 0.000 0.852 351 N CB -0.668 37.853 38.487 0.056 0.000 0.998 351 N HN 0.424 nan 8.380 nan 0.000 0.424 352 Y N 2.455 122.738 120.300 -0.028 0.000 2.070 352 Y HA -0.217 4.333 4.550 0.000 0.000 0.280 352 Y C 1.977 177.895 175.900 0.030 0.000 1.148 352 Y CA 1.730 59.836 58.100 0.009 0.000 1.125 352 Y CB -0.350 38.107 38.460 -0.006 0.000 0.975 352 Y HN -0.016 nan 8.280 nan 0.000 0.492 353 D N -0.905 119.566 120.400 0.119 0.000 2.117 353 D HA -0.164 4.476 4.640 0.000 0.000 0.197 353 D C 2.161 178.374 176.300 -0.144 0.000 0.987 353 D CA 1.933 55.932 54.000 -0.002 0.000 0.829 353 D CB -0.587 40.232 40.800 0.032 0.000 0.961 353 D HN 0.373 nan 8.370 nan 0.000 0.460 354 T N 0.787 115.206 114.554 -0.224 0.000 2.684 354 T HA -0.150 4.200 4.350 0.000 0.000 0.267 354 T C 1.036 175.639 174.700 -0.162 0.000 1.036 354 T CA 0.454 62.394 62.100 -0.266 0.000 1.148 354 T CB -0.425 68.215 68.868 -0.381 0.000 0.863 354 T HN 0.114 nan 8.240 nan 0.000 0.436 359 Q N 0.644 120.171 119.800 -0.456 0.000 2.084 359 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 359 Q C 1.995 177.858 176.000 -0.228 0.000 0.978 359 Q CA 2.385 57.958 55.803 -0.384 0.000 0.844 359 Q CB -0.228 28.227 28.738 -0.472 0.000 0.898 359 Q HN 0.717 nan 8.270 nan 0.000 0.426 360 Q N 1.356 121.036 119.800 -0.202 0.000 2.050 360 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 360 Q C 1.524 177.452 176.000 -0.120 0.000 0.980 360 Q CA 1.665 57.386 55.803 -0.138 0.000 0.840 360 Q CB -0.257 28.408 28.738 -0.122 0.000 0.898 360 Q HN 0.294 nan 8.270 nan 0.000 0.424 361 N N 0.052 118.675 118.700 -0.129 0.000 2.223 361 N HA -0.081 4.659 4.740 0.000 0.000 0.185 361 N C 1.151 176.604 175.510 -0.096 0.000 1.016 361 N CA 1.357 54.344 53.050 -0.105 0.000 0.863 361 N CB -0.492 37.933 38.487 -0.103 0.000 0.983 361 N HN 0.418 nan 8.380 nan 0.000 0.429 362 A N -0.058 122.693 122.820 -0.115 0.000 2.235 362 A HA 0.350 4.670 4.320 0.000 0.000 0.208 362 A C 1.506 179.041 177.584 -0.081 0.000 1.172 362 A CA 0.836 52.815 52.037 -0.098 0.000 0.786 362 A CB -0.540 18.390 19.000 -0.116 0.000 0.804 362 A HN 0.320 nan 8.150 nan 0.000 0.479 363 G N -0.457 108.294 108.800 -0.082 0.000 2.160 363 G HA2 -0.282 3.678 3.960 0.000 0.000 0.251 363 G HA3 -0.282 3.678 3.960 0.000 0.000 0.251 363 G C 0.764 175.626 174.900 -0.063 0.000 1.008 363 G CA 0.706 45.767 45.100 -0.065 0.000 0.724 363 G HN 0.537 nan 8.290 nan 0.000 0.514 364 K N -0.786 119.564 120.400 -0.083 0.000 2.426 364 K HA 0.307 4.627 4.320 0.000 0.000 0.193 364 K C 1.418 177.981 176.600 -0.063 0.000 1.028 364 K CA 0.125 56.367 56.287 -0.074 0.000 1.047 364 K CB 0.312 32.754 32.500 -0.096 0.000 0.821 364 K HN 0.445 nan 8.250 nan 0.000 0.513 365 L N 0.000 121.182 121.223 -0.068 0.000 2.949 365 L HA 0.000 4.340 4.340 0.000 0.000 0.249 365 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 365 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 365 L HN 0.000 nan 8.230 nan 0.000 0.502