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 3ek1_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLALKDPSLL KSQCLVNGRW IDAADGTTIK VTNPADGSVI GTVPSLSVAT DATA SEQUENCE IKEAIDASAK ALSGWAAKTA KERAGILRKW FDLIIANADD IALIMTSEQG DATA SEQUENCE KPLAEARGEV LYAASFIEWF AEEAKRVYGD TIPAPQNGQR LTVIRQPVGV DATA SEQUENCE TAAITPWNFP AAMITRKAAP ALAAGCTMIV RPADLTPLTA LALGVLAEKA DATA SEQUENCE GIPAGVLQIV TGKAREIGAE LTSNDTVRKL SFTGSTEVGR LLMAQCAPTI DATA SEQUENCE KRISLELGGN APFIVFDDAD LDAAVDGAMV SKYRNAGQTC VCANRIYVQR DATA SEQUENCE GVYDKFAEKL AAKVKELKVG NGTEPGVVIG PMIEEKAITK VKAHIEDAVS DATA SEQUENCE KGAKLITGGK ELGGLFFEPG ILTGVTSDML VAKEETFGPL APLFAFDTEE DATA SEQUENCE EVIAQANDTI FGLAAYFYTE NFSRAIRVSE ALEYGMVGHN TGLISNEVAP DATA SEQUENCE FGGVKQSGLG REGSKYGIEE YLETKYICSA YKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N 2.081 123.302 121.223 -0.003 0.000 2.367 2 L HA 0.474 4.815 4.340 0.001 0.000 0.275 2 L C 0.807 177.676 176.870 -0.002 0.000 1.129 2 L CA -0.433 54.406 54.840 -0.001 0.000 0.839 2 L CB 1.447 43.505 42.059 -0.001 0.000 1.133 2 L HN 0.890 nan 8.230 nan 0.000 0.453 3 A N 6.351 129.171 122.820 0.000 0.000 3.004 3 A HA 0.294 4.614 4.320 0.001 0.000 0.252 3 A C 0.181 177.765 177.584 -0.001 0.000 1.802 3 A CA -0.197 51.840 52.037 -0.001 0.000 1.424 3 A CB -0.997 18.004 19.000 0.001 0.000 1.005 3 A HN 0.600 nan 8.150 nan 0.000 0.631 4 L N 0.554 121.774 121.223 -0.004 0.000 2.305 4 L HA 0.184 4.525 4.340 0.001 0.000 0.281 4 L C 1.285 178.151 176.870 -0.006 0.000 1.085 4 L CA -0.498 54.339 54.840 -0.005 0.000 0.813 4 L CB 1.101 43.155 42.059 -0.009 0.000 1.157 4 L HN 0.523 nan 8.230 nan 0.000 0.436 5 K N 0.821 121.218 120.400 -0.004 0.000 2.152 5 K HA -0.134 4.187 4.320 0.001 0.000 0.206 5 K C 0.230 176.826 176.600 -0.008 0.000 1.048 5 K CA 1.156 57.440 56.287 -0.005 0.000 0.933 5 K CB 0.045 32.543 32.500 -0.003 0.000 0.721 5 K HN 0.476 nan 8.250 nan 0.000 0.447 6 D N -0.344 120.050 120.400 -0.009 0.000 2.408 6 D HA 0.110 4.751 4.640 0.001 0.000 0.261 6 D C -2.160 174.126 176.300 -0.023 0.000 1.190 6 D CA -2.389 51.602 54.000 -0.015 0.000 0.910 6 D CB 1.350 42.144 40.800 -0.010 0.000 1.097 6 D HN -0.148 nan 8.370 nan 0.000 0.522 7 P HA -0.087 nan 4.420 nan 0.000 0.234 7 P C 1.102 178.367 177.300 -0.059 0.000 1.167 7 P CA 0.469 63.547 63.100 -0.037 0.000 0.763 7 P CB 0.078 31.759 31.700 -0.032 0.000 0.835 8 S N -0.710 114.950 115.700 -0.066 0.000 2.515 8 S HA -0.025 4.446 4.470 0.001 0.000 0.231 8 S C 1.827 176.347 174.600 -0.133 0.000 0.987 8 S CA 0.342 58.477 58.200 -0.107 0.000 0.936 8 S CB -1.418 61.723 63.200 -0.098 0.000 0.766 8 S HN 0.113 nan 8.310 nan 0.000 0.528 9 L N 0.106 121.280 121.223 -0.082 0.000 2.376 9 L HA 0.232 4.573 4.340 0.001 0.000 0.219 9 L C 0.804 177.627 176.870 -0.078 0.000 1.133 9 L CA 0.226 55.027 54.840 -0.065 0.000 0.816 9 L CB -0.323 41.725 42.059 -0.017 0.000 0.933 9 L HN 0.347 nan 8.230 nan 0.000 0.449 10 L N 1.180 122.352 121.223 -0.084 0.000 2.257 10 L HA 0.341 4.682 4.340 0.001 0.000 0.290 10 L C -0.349 176.452 176.870 -0.115 0.000 1.044 10 L CA 0.161 54.959 54.840 -0.070 0.000 0.810 10 L CB 0.294 42.327 42.059 -0.045 0.000 1.193 10 L HN -0.138 nan 8.230 nan 0.000 0.425 11 K N 2.650 122.984 120.400 -0.109 0.000 2.328 11 K HA 0.533 4.854 4.320 0.001 0.000 0.246 11 K C 0.127 176.701 176.600 -0.045 0.000 0.955 11 K CA -0.234 55.965 56.287 -0.147 0.000 0.817 11 K CB 1.897 34.243 32.500 -0.258 0.000 1.208 11 K HN 0.576 nan 8.250 nan 0.000 0.432 12 S N -0.376 115.308 115.700 -0.027 0.000 2.846 12 S HA 0.191 4.661 4.470 0.001 0.000 0.249 12 S C -0.057 174.583 174.600 0.067 0.000 1.028 12 S CA -0.514 57.699 58.200 0.021 0.000 1.043 12 S CB 0.290 63.493 63.200 0.006 0.000 0.990 12 S HN 0.523 nan 8.310 nan 0.000 0.564 13 Q N 0.104 119.978 119.800 0.124 0.000 2.458 13 Q HA 0.595 4.936 4.340 0.001 0.000 0.282 13 Q C -1.124 175.094 176.000 0.364 0.000 1.106 13 Q CA -0.989 54.950 55.803 0.227 0.000 0.814 13 Q CB 1.890 30.797 28.738 0.282 0.000 1.425 13 Q HN 0.342 nan 8.270 nan 0.000 0.437 14 C N 1.228 120.674 119.300 0.244 0.000 2.405 14 C HA 0.402 4.862 4.460 0.001 0.000 0.365 14 C C -0.124 174.815 174.990 -0.084 0.000 1.233 14 C CA -0.593 58.503 59.018 0.131 0.000 2.230 14 C CB 0.002 27.766 27.740 0.041 0.000 2.443 14 C HN 0.623 nan 8.230 nan 0.000 0.556 15 L N 4.183 125.193 121.223 -0.356 0.000 2.312 15 L HA 0.532 4.873 4.340 0.001 0.000 0.287 15 L C -0.490 176.122 176.870 -0.430 0.000 1.091 15 L CA 0.559 54.921 54.840 -0.797 0.000 0.846 15 L CB 0.014 41.528 42.059 -0.908 0.000 1.219 15 L HN 0.540 nan 8.230 nan 0.000 0.439 16 V N 5.292 124.988 119.914 -0.362 0.000 2.443 16 V HA 0.349 4.470 4.120 0.001 0.000 0.293 16 V C 0.337 176.302 176.094 -0.216 0.000 1.021 16 V CA -0.908 61.257 62.300 -0.224 0.000 0.848 16 V CB 1.350 33.090 31.823 -0.137 0.000 0.998 16 V HN 0.798 nan 8.190 nan 0.000 0.424 17 N N 4.058 122.642 118.700 -0.193 0.000 2.705 17 N HA -0.208 4.533 4.740 0.001 0.000 0.255 17 N C 1.113 176.515 175.510 -0.181 0.000 1.008 17 N CA 1.816 54.768 53.050 -0.164 0.000 0.742 17 N CB -0.937 37.483 38.487 -0.112 0.000 0.906 17 N HN 1.659 nan 8.380 nan 0.000 0.541 18 G N -0.944 107.707 108.800 -0.249 0.000 2.168 18 G HA2 -0.346 3.615 3.960 0.001 0.000 0.263 18 G HA3 -0.346 3.615 3.960 0.001 0.000 0.263 18 G C 0.177 174.927 174.900 -0.249 0.000 0.977 18 G CA 0.777 45.733 45.100 -0.241 0.000 0.659 18 G HN 0.700 nan 8.290 nan 0.000 0.533 19 R N -1.522 118.800 120.500 -0.297 0.000 2.803 19 R HA 0.526 4.867 4.340 0.001 0.000 0.276 19 R C -0.991 175.079 176.300 -0.382 0.000 0.978 19 R CA -0.895 55.070 56.100 -0.225 0.000 0.939 19 R CB 1.151 31.393 30.300 -0.097 0.000 1.179 19 R HN 0.156 nan 8.270 nan 0.000 0.472 20 W N 4.213 125.503 121.300 -0.018 0.000 2.316 20 W HA 0.411 5.072 4.660 0.001 0.000 0.308 20 W C 0.208 176.722 176.519 -0.009 0.000 1.106 20 W CA -0.407 56.930 57.345 -0.012 0.000 1.262 20 W CB 0.626 30.081 29.460 -0.009 0.000 1.233 20 W HN 0.437 nan 8.180 nan 0.000 0.447 21 I N -0.282 120.381 120.570 0.154 0.000 2.785 21 I HA 0.592 4.763 4.170 0.001 0.000 0.302 21 I C -0.372 175.799 176.117 0.090 0.000 1.069 21 I CA -1.022 60.330 61.300 0.086 0.000 1.045 21 I CB 2.033 40.044 38.000 0.019 0.000 1.236 21 I HN 0.151 nan 8.210 nan 0.000 0.429 22 D N 2.545 122.984 120.400 0.064 0.000 2.437 22 D HA 0.505 5.145 4.640 0.001 0.000 0.259 22 D C -0.179 176.141 176.300 0.034 0.000 1.118 22 D CA -0.400 53.631 54.000 0.051 0.000 1.017 22 D CB 1.986 42.812 40.800 0.044 0.000 1.120 22 D HN 0.805 nan 8.370 nan 0.000 0.541 23 A N 0.075 122.912 122.820 0.029 0.000 2.445 23 A HA 0.377 4.697 4.320 0.001 0.000 0.242 23 A C 1.158 178.751 177.584 0.016 0.000 1.075 23 A CA 0.399 52.448 52.037 0.020 0.000 0.777 23 A CB 0.517 19.528 19.000 0.019 0.000 1.013 23 A HN 0.629 nan 8.150 nan 0.000 0.493 24 A N 1.439 124.265 122.820 0.011 0.000 1.917 24 A HA -0.182 4.139 4.320 0.001 0.000 0.219 24 A C 1.413 179.002 177.584 0.009 0.000 1.182 24 A CA 2.163 54.206 52.037 0.009 0.000 0.633 24 A CB -0.592 18.412 19.000 0.005 0.000 0.819 24 A HN 0.947 nan 8.150 nan 0.000 0.448 25 D N -1.897 118.509 120.400 0.009 0.000 2.336 25 D HA 0.292 4.933 4.640 0.001 0.000 0.228 25 D C 1.112 177.419 176.300 0.010 0.000 1.120 25 D CA 0.677 54.682 54.000 0.009 0.000 0.839 25 D CB -0.891 39.913 40.800 0.008 0.000 0.932 25 D HN 0.731 nan 8.370 nan 0.000 0.509 26 G N 0.575 109.383 108.800 0.013 0.000 2.200 26 G HA2 -0.331 3.630 3.960 0.001 0.000 0.268 26 G HA3 -0.331 3.630 3.960 0.001 0.000 0.268 26 G C 0.585 175.494 174.900 0.015 0.000 0.986 26 G CA 1.088 46.197 45.100 0.015 0.000 0.677 26 G HN 0.767 nan 8.290 nan 0.000 0.532 27 T N -1.158 113.404 114.554 0.014 0.000 2.868 27 T HA 0.663 5.014 4.350 0.001 0.000 0.292 27 T C 0.312 175.022 174.700 0.017 0.000 1.028 27 T CA 0.564 62.672 62.100 0.013 0.000 1.059 27 T CB 2.017 70.892 68.868 0.012 0.000 0.991 27 T HN 1.336 nan 8.240 nan 0.000 0.531 28 T N -1.396 113.168 114.554 0.016 0.000 2.864 28 T HA 0.674 5.025 4.350 0.001 0.000 0.299 28 T C -0.802 173.907 174.700 0.016 0.000 1.166 28 T CA -1.034 61.077 62.100 0.018 0.000 1.007 28 T CB 0.972 69.850 68.868 0.017 0.000 1.219 28 T HN 0.658 nan 8.240 nan 0.000 0.506 29 I N 1.109 121.690 120.570 0.019 0.000 2.404 29 I HA 0.413 4.584 4.170 0.001 0.000 0.293 29 I C 0.103 176.228 176.117 0.012 0.000 0.992 29 I CA -1.007 60.302 61.300 0.015 0.000 1.149 29 I CB 1.929 39.941 38.000 0.021 0.000 1.315 29 I HN 0.489 nan 8.210 nan 0.000 0.446 30 K N 4.809 125.212 120.400 0.005 0.000 2.297 30 K HA 0.416 4.736 4.320 0.001 0.000 0.286 30 K C -0.919 175.679 176.600 -0.003 0.000 1.053 30 K CA -0.433 55.854 56.287 0.000 0.000 0.940 30 K CB 1.343 33.840 32.500 -0.005 0.000 1.019 30 K HN 0.312 nan 8.250 nan 0.000 0.475 31 V N 3.556 123.469 119.914 -0.001 0.000 2.383 31 V HA 0.174 4.295 4.120 0.001 0.000 0.275 31 V C 0.399 176.486 176.094 -0.013 0.000 1.036 31 V CA -0.700 61.597 62.300 -0.005 0.000 0.889 31 V CB 0.970 32.797 31.823 0.007 0.000 0.985 31 V HN 0.910 nan 8.190 nan 0.000 0.459 32 T N 1.072 115.610 114.554 -0.026 0.000 2.940 32 T HA 0.437 4.788 4.350 0.001 0.000 0.288 32 T C -0.262 174.414 174.700 -0.040 0.000 1.033 32 T CA -0.847 61.234 62.100 -0.032 0.000 1.033 32 T CB 1.755 70.599 68.868 -0.040 0.000 1.079 32 T HN 0.472 nan 8.240 nan 0.000 0.496 33 N N 2.518 121.198 118.700 -0.033 0.000 2.414 33 N HA 0.284 5.025 4.740 0.001 0.000 0.256 33 N C -1.531 173.942 175.510 -0.062 0.000 1.029 33 N CA -2.487 50.542 53.050 -0.035 0.000 0.948 33 N CB 1.451 39.931 38.487 -0.012 0.000 1.102 33 N HN 0.390 nan 8.380 nan 0.000 0.496 34 P HA -0.050 nan 4.420 nan 0.000 0.230 34 P C 0.622 177.804 177.300 -0.196 0.000 1.158 34 P CA 0.614 63.617 63.100 -0.162 0.000 0.769 34 P CB 0.245 31.816 31.700 -0.215 0.000 0.807 35 A N 0.835 123.588 122.820 -0.111 0.000 2.067 35 A HA -0.093 4.227 4.320 0.001 0.000 0.217 35 A C 1.419 179.081 177.584 0.130 0.000 1.156 35 A CA 1.702 53.739 52.037 0.000 0.000 0.683 35 A CB -0.584 18.517 19.000 0.168 0.000 0.808 35 A HN 0.322 nan 8.150 nan 0.000 0.455 36 D N -5.112 115.318 120.400 0.050 0.000 2.480 36 D HA 0.221 4.862 4.640 0.001 0.000 0.276 36 D C 0.921 177.232 176.300 0.018 0.000 1.294 36 D CA 0.844 54.879 54.000 0.058 0.000 0.829 36 D CB -0.846 39.990 40.800 0.060 0.000 1.242 36 D HN 0.790 nan 8.370 nan 0.000 0.513 37 G N 0.861 109.655 108.800 -0.010 0.000 2.155 37 G HA2 -0.277 3.684 3.960 0.001 0.000 0.257 37 G HA3 -0.277 3.684 3.960 0.001 0.000 0.257 37 G C 0.424 175.316 174.900 -0.012 0.000 0.983 37 G CA 0.607 45.695 45.100 -0.020 0.000 0.676 37 G HN 1.023 nan 8.290 nan 0.000 0.528 38 S N -0.992 114.705 115.700 -0.005 0.000 2.592 38 S HA 0.636 5.106 4.470 0.001 0.000 0.271 38 S C 0.361 174.957 174.600 -0.008 0.000 1.326 38 S CA -0.266 57.932 58.200 -0.003 0.000 1.024 38 S CB 2.377 65.579 63.200 0.003 0.000 0.921 38 S HN 0.987 nan 8.310 nan 0.000 0.527 39 V N 3.430 123.340 119.914 -0.006 0.000 2.461 39 V HA 0.222 4.343 4.120 0.001 0.000 0.275 39 V C 1.025 177.116 176.094 -0.004 0.000 1.047 39 V CA -0.348 61.948 62.300 -0.007 0.000 0.955 39 V CB 0.504 32.323 31.823 -0.006 0.000 0.988 39 V HN 0.951 nan 8.190 nan 0.000 0.471 40 I N 2.961 123.529 120.570 -0.004 0.000 2.867 40 I HA 0.382 4.553 4.170 0.001 0.000 0.265 40 I C 1.177 177.293 176.117 -0.002 0.000 1.162 40 I CA 0.995 62.293 61.300 -0.002 0.000 1.471 40 I CB 0.159 38.159 38.000 -0.000 0.000 1.123 40 I HN 0.796 nan 8.210 nan 0.000 0.440 41 G N 0.112 108.912 108.800 -0.001 0.000 2.322 41 G HA2 0.377 4.337 3.960 0.001 0.000 0.295 41 G HA3 0.377 4.337 3.960 0.001 0.000 0.295 41 G C -0.981 173.923 174.900 0.005 0.000 1.369 41 G CA -0.200 44.900 45.100 0.001 0.000 0.821 41 G HN 0.015 nan 8.290 nan 0.000 0.536 42 T N -2.365 112.194 114.554 0.009 0.000 2.950 42 T HA 0.871 5.222 4.350 0.001 0.000 0.288 42 T C 0.135 174.850 174.700 0.025 0.000 1.035 42 T CA -0.163 61.946 62.100 0.015 0.000 1.028 42 T CB 1.556 70.432 68.868 0.014 0.000 1.109 42 T HN 1.984 nan 8.240 nan 0.000 0.514 43 V N -2.668 117.265 119.914 0.033 0.000 3.102 43 V HA 0.827 4.948 4.120 0.001 0.000 0.312 43 V C -3.204 172.917 176.094 0.044 0.000 1.135 43 V CA -3.307 59.022 62.300 0.047 0.000 1.022 43 V CB 1.375 33.233 31.823 0.059 0.000 1.056 43 V HN 0.729 nan 8.190 nan 0.000 0.436 44 P HA 0.228 nan 4.420 nan 0.000 0.272 44 P C -0.442 176.880 177.300 0.037 0.000 1.223 44 P CA 0.120 63.246 63.100 0.043 0.000 0.784 44 P CB 0.776 32.506 31.700 0.049 0.000 0.923 45 S N 2.610 118.327 115.700 0.029 0.000 2.695 45 S HA 0.307 4.778 4.470 0.001 0.000 0.275 45 S C -0.053 174.560 174.600 0.021 0.000 1.203 45 S CA -0.591 57.624 58.200 0.025 0.000 1.061 45 S CB -1.192 62.020 63.200 0.020 0.000 1.152 45 S HN 0.218 nan 8.310 nan 0.000 0.495 46 L N 3.769 125.005 121.223 0.022 0.000 2.461 46 L HA 0.265 4.606 4.340 0.001 0.000 0.272 46 L C 1.110 177.988 176.870 0.012 0.000 1.197 46 L CA -0.452 54.397 54.840 0.016 0.000 0.836 46 L CB 0.682 42.749 42.059 0.013 0.000 1.105 46 L HN 0.610 nan 8.230 nan 0.000 0.477 47 S N 1.227 116.931 115.700 0.008 0.000 2.669 47 S HA 0.233 4.704 4.470 0.001 0.000 0.270 47 S C 1.052 175.655 174.600 0.004 0.000 1.225 47 S CA -0.988 57.216 58.200 0.006 0.000 0.991 47 S CB 1.679 64.881 63.200 0.004 0.000 0.987 47 S HN 0.326 nan 8.310 nan 0.000 0.552 48 V N 1.501 121.417 119.914 0.003 0.000 2.392 48 V HA -0.191 3.930 4.120 0.001 0.000 0.249 48 V C 2.927 179.020 176.094 -0.002 0.000 1.059 48 V CA 2.376 64.676 62.300 0.001 0.000 1.051 48 V CB -1.728 30.096 31.823 0.001 0.000 0.658 48 V HN 1.011 nan 8.190 nan 0.000 0.455 49 A N -0.453 122.365 122.820 -0.002 0.000 1.933 49 A HA -0.216 4.105 4.320 0.001 0.000 0.218 49 A C 2.373 179.954 177.584 -0.006 0.000 1.175 49 A CA 2.422 54.457 52.037 -0.004 0.000 0.628 49 A CB -0.794 18.204 19.000 -0.003 0.000 0.814 49 A HN 0.518 nan 8.150 nan 0.000 0.444 50 T N 0.294 114.844 114.554 -0.006 0.000 2.904 50 T HA -0.022 4.328 4.350 0.001 0.000 0.267 50 T C 1.735 176.426 174.700 -0.014 0.000 1.059 50 T CA 1.058 63.152 62.100 -0.010 0.000 1.137 50 T CB -0.203 68.661 68.868 -0.007 0.000 0.879 50 T HN 0.309 nan 8.240 nan 0.000 0.467 51 I N 1.716 122.281 120.570 -0.009 0.000 2.226 51 I HA -0.100 4.070 4.170 0.001 0.000 0.245 51 I C 2.229 178.338 176.117 -0.013 0.000 1.100 51 I CA 1.403 62.697 61.300 -0.010 0.000 1.374 51 I CB -0.928 37.070 38.000 -0.003 0.000 1.057 51 I HN 0.287 nan 8.210 nan 0.000 0.413 52 K N 0.664 121.058 120.400 -0.010 0.000 2.103 52 K HA -0.198 4.122 4.320 0.001 0.000 0.207 52 K C 1.994 178.585 176.600 -0.015 0.000 1.048 52 K CA 1.399 57.679 56.287 -0.011 0.000 0.930 52 K CB -0.112 32.383 32.500 -0.008 0.000 0.716 52 K HN 0.416 nan 8.250 nan 0.000 0.444 53 E N 0.478 120.667 120.200 -0.018 0.000 2.051 53 E HA -0.184 4.167 4.350 0.001 0.000 0.192 53 E C 2.118 178.698 176.600 -0.033 0.000 0.991 53 E CA 1.023 57.409 56.400 -0.024 0.000 0.799 53 E CB -0.131 29.554 29.700 -0.024 0.000 0.748 53 E HN 0.333 nan 8.360 nan 0.000 0.449 54 A N 1.300 124.097 122.820 -0.038 0.000 1.908 54 A HA -0.212 4.109 4.320 0.001 0.000 0.218 54 A C 2.188 179.745 177.584 -0.045 0.000 1.181 54 A CA 1.285 53.291 52.037 -0.051 0.000 0.627 54 A CB -0.695 18.273 19.000 -0.053 0.000 0.818 54 A HN 0.156 nan 8.150 nan 0.000 0.445 55 I N -0.051 120.501 120.570 -0.030 0.000 2.179 55 I HA -0.257 3.913 4.170 0.001 0.000 0.242 55 I C 1.875 177.979 176.117 -0.022 0.000 1.088 55 I CA 1.615 62.901 61.300 -0.023 0.000 1.357 55 I CB -0.500 37.492 38.000 -0.013 0.000 1.051 55 I HN 0.273 nan 8.210 nan 0.000 0.409 56 D N 1.102 121.489 120.400 -0.021 0.000 2.144 56 D HA -0.145 4.496 4.640 0.001 0.000 0.199 56 D C 2.253 178.538 176.300 -0.026 0.000 0.984 56 D CA 1.534 55.523 54.000 -0.019 0.000 0.834 56 D CB -0.227 40.562 40.800 -0.017 0.000 0.955 56 D HN 0.365 nan 8.370 nan 0.000 0.465 57 A N 0.519 123.317 122.820 -0.038 0.000 1.933 57 A HA -0.173 4.148 4.320 0.001 0.000 0.218 57 A C 2.392 179.943 177.584 -0.054 0.000 1.175 57 A CA 1.893 53.900 52.037 -0.050 0.000 0.628 57 A CB -0.686 18.275 19.000 -0.066 0.000 0.814 57 A HN 0.192 nan 8.150 nan 0.000 0.444 58 S N -0.544 115.123 115.700 -0.054 0.000 2.359 58 S HA -0.092 4.379 4.470 0.001 0.000 0.224 58 S C 2.258 176.842 174.600 -0.028 0.000 1.035 58 S CA 1.578 59.745 58.200 -0.054 0.000 1.018 58 S CB -0.496 62.675 63.200 -0.048 0.000 0.876 58 S HN 0.835 nan 8.310 nan 0.000 0.448 59 A N 1.132 123.943 122.820 -0.014 0.000 1.917 59 A HA -0.176 4.144 4.320 0.001 0.000 0.219 59 A C 2.031 179.616 177.584 0.003 0.000 1.182 59 A CA 2.282 54.319 52.037 0.000 0.000 0.633 59 A CB -0.683 18.317 19.000 0.000 0.000 0.819 59 A HN 0.480 nan 8.150 nan 0.000 0.448 60 K N 0.114 120.509 120.400 -0.007 0.000 2.097 60 K HA 0.081 4.402 4.320 0.001 0.000 0.205 60 K C 1.898 178.500 176.600 0.004 0.000 1.050 60 K CA 1.540 57.825 56.287 -0.004 0.000 0.938 60 K CB -0.589 31.903 32.500 -0.013 0.000 0.718 60 K HN 0.333 nan 8.250 nan 0.000 0.442 61 A N 0.385 123.200 122.820 -0.008 0.000 2.014 61 A HA -0.038 4.283 4.320 0.001 0.000 0.218 61 A C 1.976 179.596 177.584 0.060 0.000 1.163 61 A CA 1.140 53.177 52.037 -0.000 0.000 0.652 61 A CB -0.556 18.404 19.000 -0.067 0.000 0.808 61 A HN 0.338 nan 8.150 nan 0.000 0.449 62 L N 0.239 121.497 121.223 0.058 0.000 1.970 62 L HA -0.161 4.180 4.340 0.001 0.000 0.212 62 L C 2.622 179.570 176.870 0.130 0.000 1.071 62 L CA 2.779 57.685 54.840 0.109 0.000 0.751 62 L CB -1.086 41.016 42.059 0.072 0.000 0.889 62 L HN 0.382 nan 8.230 nan 0.000 0.432 63 S N -0.595 115.152 115.700 0.078 0.000 2.372 63 S HA -0.192 4.279 4.470 0.001 0.000 0.227 63 S C 2.069 176.709 174.600 0.066 0.000 1.044 63 S CA 1.686 59.922 58.200 0.058 0.000 1.050 63 S CB -1.110 62.112 63.200 0.037 0.000 0.901 63 S HN 0.669 nan 8.310 nan 0.000 0.447 64 G N -0.167 108.684 108.800 0.085 0.000 2.421 64 G HA2 -0.146 3.815 3.960 0.001 0.000 0.217 64 G HA3 -0.146 3.815 3.960 0.001 0.000 0.217 64 G C 1.367 176.343 174.900 0.127 0.000 1.143 64 G CA 0.648 45.799 45.100 0.085 0.000 0.784 64 G HN 0.687 nan 8.290 nan 0.000 0.541 65 W N 1.443 122.731 121.300 -0.021 0.000 2.407 65 W HA 0.034 4.695 4.660 0.001 0.000 0.305 65 W C 2.507 179.017 176.519 -0.016 0.000 1.196 65 W CA 1.208 58.539 57.345 -0.023 0.000 1.311 65 W CB -0.083 29.358 29.460 -0.032 0.000 1.135 65 W HN 0.298 nan 8.180 nan 0.000 0.514 66 A N 1.034 123.870 122.820 0.027 0.000 1.940 66 A HA -0.112 4.209 4.320 0.001 0.000 0.219 66 A C 2.037 179.550 177.584 -0.118 0.000 1.176 66 A CA 2.360 54.353 52.037 -0.074 0.000 0.631 66 A CB -1.237 17.776 19.000 0.022 0.000 0.814 66 A HN 0.316 nan 8.150 nan 0.000 0.446 67 A N -0.527 122.249 122.820 -0.074 0.000 2.168 67 A HA 0.074 4.395 4.320 0.001 0.000 0.215 67 A C 1.172 178.690 177.584 -0.111 0.000 1.152 67 A CA 0.377 52.372 52.037 -0.070 0.000 0.716 67 A CB -0.218 18.765 19.000 -0.029 0.000 0.794 67 A HN 0.531 nan 8.150 nan 0.000 0.465 68 K N 1.278 121.566 120.400 -0.188 0.000 2.380 68 K HA 0.214 4.535 4.320 0.001 0.000 0.267 68 K C 0.511 176.983 176.600 -0.212 0.000 0.990 68 K CA 0.466 56.620 56.287 -0.221 0.000 0.946 68 K CB 0.268 32.547 32.500 -0.369 0.000 0.937 68 K HN 0.437 nan 8.250 nan 0.000 0.491 69 T N -1.256 113.201 114.554 -0.161 0.000 2.900 69 T HA 0.122 4.473 4.350 0.001 0.000 0.307 69 T C 1.436 176.029 174.700 -0.179 0.000 1.065 69 T CA -0.210 61.808 62.100 -0.137 0.000 1.105 69 T CB 1.261 70.073 68.868 -0.093 0.000 0.979 69 T HN 0.583 nan 8.240 nan 0.000 0.544 70 A N 1.951 124.681 122.820 -0.150 0.000 1.903 70 A HA -0.201 4.120 4.320 0.001 0.000 0.219 70 A C 2.337 179.846 177.584 -0.126 0.000 1.191 70 A CA 2.326 54.275 52.037 -0.147 0.000 0.638 70 A CB -1.020 17.908 19.000 -0.120 0.000 0.823 70 A HN 1.023 nan 8.150 nan 0.000 0.451 71 K N -0.316 120.025 120.400 -0.098 0.000 2.057 71 K HA -0.203 4.118 4.320 0.001 0.000 0.207 71 K C 1.936 178.496 176.600 -0.066 0.000 1.049 71 K CA 1.700 57.944 56.287 -0.070 0.000 0.931 71 K CB -0.219 32.249 32.500 -0.053 0.000 0.714 71 K HN 0.654 nan 8.250 nan 0.000 0.440 72 E N 0.144 120.289 120.200 -0.092 0.000 2.058 72 E HA -0.196 4.155 4.350 0.001 0.000 0.194 72 E C 2.251 178.793 176.600 -0.095 0.000 0.997 72 E CA 1.294 57.642 56.400 -0.087 0.000 0.801 72 E CB -0.009 29.615 29.700 -0.128 0.000 0.746 72 E HN 0.296 nan 8.360 nan 0.000 0.450 73 R N 0.225 120.602 120.500 -0.205 0.000 2.096 73 R HA -0.082 4.259 4.340 0.001 0.000 0.235 73 R C 2.362 178.672 176.300 0.016 0.000 1.127 73 R CA 1.019 56.996 56.100 -0.204 0.000 0.968 73 R CB -0.266 29.779 30.300 -0.426 0.000 0.861 73 R HN 0.108 nan 8.270 nan 0.000 0.440 74 A N 0.728 123.540 122.820 -0.012 0.000 1.933 74 A HA -0.068 4.252 4.320 0.001 0.000 0.218 74 A C 2.356 179.978 177.584 0.064 0.000 1.175 74 A CA 1.694 53.745 52.037 0.024 0.000 0.628 74 A CB -0.968 18.015 19.000 -0.028 0.000 0.814 74 A HN 0.461 nan 8.150 nan 0.000 0.444 75 G N 0.113 108.943 108.800 0.050 0.000 2.421 75 G HA2 -0.184 3.777 3.960 0.001 0.000 0.216 75 G HA3 -0.184 3.777 3.960 0.001 0.000 0.216 75 G C 1.530 176.507 174.900 0.129 0.000 1.171 75 G CA 1.137 46.282 45.100 0.075 0.000 0.775 75 G HN 0.474 nan 8.290 nan 0.000 0.543 76 I N 0.333 120.995 120.570 0.154 0.000 2.179 76 I HA -0.122 4.048 4.170 0.001 0.000 0.242 76 I C 2.745 179.025 176.117 0.271 0.000 1.088 76 I CA 0.660 62.086 61.300 0.209 0.000 1.357 76 I CB -0.257 37.911 38.000 0.281 0.000 1.051 76 I HN 0.118 nan 8.210 nan 0.000 0.409 77 L N 0.255 121.659 121.223 0.301 0.000 2.042 77 L HA -0.244 4.096 4.340 0.001 0.000 0.210 77 L C 2.793 179.882 176.870 0.366 0.000 1.076 77 L CA 1.441 56.513 54.840 0.387 0.000 0.749 77 L CB -0.574 41.684 42.059 0.332 0.000 0.893 77 L HN 0.227 nan 8.230 nan 0.000 0.432 78 R N 0.555 121.208 120.500 0.256 0.000 2.096 78 R HA -0.174 4.166 4.340 0.001 0.000 0.235 78 R C 2.293 178.783 176.300 0.317 0.000 1.127 78 R CA 1.355 57.618 56.100 0.272 0.000 0.968 78 R CB 0.007 30.409 30.300 0.170 0.000 0.861 78 R HN 0.277 nan 8.270 nan 0.000 0.440 79 K N -0.750 119.803 120.400 0.255 0.000 2.103 79 K HA -0.219 4.102 4.320 0.001 0.000 0.207 79 K C 1.736 178.516 176.600 0.301 0.000 1.048 79 K CA 1.535 57.958 56.287 0.227 0.000 0.930 79 K CB -0.302 32.305 32.500 0.178 0.000 0.716 79 K HN 0.296 nan 8.250 nan 0.000 0.444 80 W N 1.322 122.709 121.300 0.145 0.000 2.379 80 W HA -0.178 4.483 4.660 0.001 0.000 0.307 80 W C 1.830 178.442 176.519 0.155 0.000 1.200 80 W CA 0.665 58.089 57.345 0.131 0.000 1.297 80 W CB -0.849 28.690 29.460 0.131 0.000 1.140 80 W HN 0.009 nan 8.180 nan 0.000 0.507 81 F N 2.231 122.226 119.950 0.075 0.000 2.027 81 F HA -0.313 4.215 4.527 0.001 0.000 0.297 81 F C 2.117 177.913 175.800 -0.005 0.000 1.129 81 F CA 2.765 60.734 58.000 -0.052 0.000 1.195 81 F CB -0.991 38.011 39.000 0.004 0.000 0.960 81 F HN -0.222 nan 8.300 nan 0.000 0.485 82 D N 0.612 120.920 120.400 -0.153 0.000 2.158 82 D HA -0.200 4.440 4.640 0.001 0.000 0.197 82 D C 2.450 178.652 176.300 -0.164 0.000 0.995 82 D CA 1.703 55.552 54.000 -0.252 0.000 0.846 82 D CB -0.585 40.209 40.800 -0.009 0.000 0.941 82 D HN 0.373 nan 8.370 nan 0.000 0.456 83 L N 0.203 121.411 121.223 -0.025 0.000 2.093 83 L HA -0.101 4.239 4.340 0.001 0.000 0.208 83 L C 2.474 179.325 176.870 -0.032 0.000 1.085 83 L CA 0.566 55.417 54.840 0.018 0.000 0.755 83 L CB -0.162 41.978 42.059 0.135 0.000 0.904 83 L HN 0.025 nan 8.230 nan 0.000 0.435 84 I N -0.645 119.865 120.570 -0.099 0.000 2.252 84 I HA -0.269 3.902 4.170 0.001 0.000 0.245 84 I C 2.307 178.335 176.117 -0.149 0.000 1.102 84 I CA 0.881 62.109 61.300 -0.119 0.000 1.385 84 I CB -0.109 37.773 38.000 -0.196 0.000 1.064 84 I HN 0.162 nan 8.210 nan 0.000 0.414 85 I N 1.113 121.520 120.570 -0.272 0.000 2.226 85 I HA -0.228 3.942 4.170 0.001 0.000 0.245 85 I C 2.798 178.830 176.117 -0.142 0.000 1.100 85 I CA 1.562 62.713 61.300 -0.249 0.000 1.374 85 I CB -1.570 36.180 38.000 -0.418 0.000 1.057 85 I HN 0.156 nan 8.210 nan 0.000 0.413 86 A N 0.458 123.204 122.820 -0.124 0.000 2.070 86 A HA -0.135 4.186 4.320 0.001 0.000 0.220 86 A C 1.746 179.306 177.584 -0.040 0.000 1.159 86 A CA 1.327 53.324 52.037 -0.066 0.000 0.656 86 A CB -0.485 18.488 19.000 -0.046 0.000 0.800 86 A HN 0.474 nan 8.150 nan 0.000 0.453 87 N N -0.798 117.880 118.700 -0.036 0.000 2.234 87 N HA 0.276 5.017 4.740 0.001 0.000 0.227 87 N C 1.333 176.837 175.510 -0.010 0.000 1.151 87 N CA 0.709 53.751 53.050 -0.013 0.000 0.865 87 N CB 0.537 39.028 38.487 0.006 0.000 1.066 87 N HN 0.411 nan 8.380 nan 0.000 0.515 88 A N 1.089 123.896 122.820 -0.022 0.000 1.902 88 A HA -0.160 4.161 4.320 0.001 0.000 0.217 88 A C 1.758 179.345 177.584 0.005 0.000 1.181 88 A CA 1.389 53.419 52.037 -0.011 0.000 0.623 88 A CB -0.121 18.868 19.000 -0.018 0.000 0.818 88 A HN 0.070 nan 8.150 nan 0.000 0.443 89 D N 0.254 120.655 120.400 0.002 0.000 2.097 89 D HA -0.135 4.506 4.640 0.001 0.000 0.195 89 D C 1.422 177.729 176.300 0.012 0.000 0.989 89 D CA 1.533 55.538 54.000 0.008 0.000 0.827 89 D CB -0.488 40.315 40.800 0.004 0.000 0.966 89 D HN 0.356 nan 8.370 nan 0.000 0.456 90 D N 0.239 120.644 120.400 0.009 0.000 2.104 90 D HA -0.091 4.550 4.640 0.001 0.000 0.194 90 D C 2.274 178.585 176.300 0.018 0.000 0.994 90 D CA 0.466 54.472 54.000 0.010 0.000 0.830 90 D CB -0.312 40.492 40.800 0.006 0.000 0.959 90 D HN 0.257 nan 8.370 nan 0.000 0.452 91 I N 0.875 121.459 120.570 0.023 0.000 2.286 91 I HA -0.234 3.936 4.170 0.001 0.000 0.248 91 I C 2.419 178.560 176.117 0.040 0.000 1.115 91 I CA 0.934 62.255 61.300 0.035 0.000 1.392 91 I CB -0.196 37.828 38.000 0.038 0.000 1.065 91 I HN -0.078 nan 8.210 nan 0.000 0.418 92 A N 0.701 123.543 122.820 0.037 0.000 1.902 92 A HA -0.216 4.105 4.320 0.001 0.000 0.217 92 A C 2.261 179.868 177.584 0.037 0.000 1.181 92 A CA 1.642 53.705 52.037 0.042 0.000 0.623 92 A CB -0.742 18.280 19.000 0.038 0.000 0.818 92 A HN 0.394 nan 8.150 nan 0.000 0.443 93 L N -0.101 121.140 121.223 0.029 0.000 2.056 93 L HA -0.044 4.296 4.340 0.001 0.000 0.207 93 L C 2.214 179.099 176.870 0.025 0.000 1.078 93 L CA 1.559 56.414 54.840 0.025 0.000 0.749 93 L CB -0.425 41.645 42.059 0.018 0.000 0.901 93 L HN 0.430 nan 8.230 nan 0.000 0.433 94 I N -0.938 119.648 120.570 0.026 0.000 2.151 94 I HA -0.374 3.796 4.170 0.001 0.000 0.243 94 I C 2.614 178.752 176.117 0.036 0.000 1.080 94 I CA 2.115 63.432 61.300 0.028 0.000 1.339 94 I CB -0.346 37.672 38.000 0.030 0.000 1.039 94 I HN 0.417 nan 8.210 nan 0.000 0.409 95 M N 0.199 119.826 119.600 0.045 0.000 2.099 95 M HA -0.207 4.273 4.480 0.001 0.000 0.262 95 M C 2.389 178.715 176.300 0.043 0.000 1.067 95 M CA 2.037 57.369 55.300 0.054 0.000 1.124 95 M CB -0.270 32.371 32.600 0.068 0.000 1.353 95 M HN 0.174 nan 8.290 nan 0.000 0.410 96 T N 0.631 115.209 114.554 0.040 0.000 2.699 96 T HA -0.134 4.216 4.350 0.001 0.000 0.268 96 T C 1.808 176.522 174.700 0.024 0.000 1.036 96 T CA 1.935 64.055 62.100 0.034 0.000 1.147 96 T CB -0.249 68.641 68.868 0.036 0.000 0.862 96 T HN 0.485 nan 8.240 nan 0.000 0.446 97 S N 1.361 117.074 115.700 0.023 0.000 2.355 97 S HA -0.131 4.339 4.470 0.001 0.000 0.222 97 S C 2.171 176.773 174.600 0.004 0.000 1.031 97 S CA 1.439 59.648 58.200 0.015 0.000 0.993 97 S CB -0.282 62.926 63.200 0.014 0.000 0.859 97 S HN 0.833 nan 8.310 nan 0.000 0.453 98 E N 1.215 121.421 120.200 0.010 0.000 2.230 98 E HA -0.151 4.199 4.350 0.001 0.000 0.192 98 E C 1.854 178.447 176.600 -0.011 0.000 0.987 98 E CA 1.045 57.446 56.400 0.001 0.000 0.841 98 E CB -0.143 29.568 29.700 0.019 0.000 0.783 98 E HN 0.562 nan 8.360 nan 0.000 0.481 99 Q N -0.058 119.746 119.800 0.005 0.000 2.353 99 Q HA 0.268 4.609 4.340 0.001 0.000 0.240 99 Q C 1.439 177.423 176.000 -0.027 0.000 0.868 99 Q CA 1.171 56.974 55.803 0.001 0.000 0.944 99 Q CB 0.993 29.781 28.738 0.084 0.000 1.104 99 Q HN 0.264 nan 8.270 nan 0.000 0.531 100 G N 0.845 109.634 108.800 -0.018 0.000 2.352 100 G HA2 -0.272 3.689 3.960 0.001 0.000 0.204 100 G HA3 -0.272 3.689 3.960 0.001 0.000 0.204 100 G C -0.180 174.725 174.900 0.008 0.000 1.004 100 G CA -0.162 44.918 45.100 -0.033 0.000 0.648 100 G HN 0.580 nan 8.290 nan 0.000 0.491 101 K N 1.469 121.880 120.400 0.019 0.000 2.380 101 K HA 0.472 4.793 4.320 0.001 0.000 0.267 101 K C -2.655 173.971 176.600 0.043 0.000 0.990 101 K CA -1.055 55.250 56.287 0.030 0.000 0.946 101 K CB 0.585 33.095 32.500 0.017 0.000 0.937 101 K HN 0.109 nan 8.250 nan 0.000 0.491 102 P HA -0.021 nan 4.420 nan 0.000 0.269 102 P C 0.715 178.041 177.300 0.044 0.000 1.209 102 P CA -0.195 62.934 63.100 0.049 0.000 0.776 102 P CB 0.490 32.218 31.700 0.047 0.000 0.876 103 L N 1.969 123.216 121.223 0.039 0.000 2.034 103 L HA -0.334 4.007 4.340 0.001 0.000 0.217 103 L C 2.318 179.210 176.870 0.037 0.000 1.077 103 L CA 2.374 57.236 54.840 0.036 0.000 0.769 103 L CB -0.981 41.095 42.059 0.029 0.000 0.890 103 L HN 0.452 nan 8.230 nan 0.000 0.435 104 A N -0.675 122.165 122.820 0.034 0.000 1.933 104 A HA -0.207 4.114 4.320 0.001 0.000 0.218 104 A C 2.153 179.764 177.584 0.044 0.000 1.175 104 A CA 1.624 53.681 52.037 0.033 0.000 0.628 104 A CB -0.374 18.642 19.000 0.025 0.000 0.814 104 A HN 0.492 nan 8.150 nan 0.000 0.444 105 E N -0.293 119.937 120.200 0.050 0.000 2.107 105 E HA -0.066 4.285 4.350 0.001 0.000 0.191 105 E C 2.359 179.011 176.600 0.086 0.000 0.982 105 E CA 0.794 57.234 56.400 0.066 0.000 0.809 105 E CB -0.269 29.471 29.700 0.065 0.000 0.756 105 E HN 0.611 nan 8.360 nan 0.000 0.459 106 A N 1.899 124.763 122.820 0.074 0.000 1.877 106 A HA -0.230 4.091 4.320 0.001 0.000 0.216 106 A C 2.149 179.784 177.584 0.085 0.000 1.186 106 A CA 1.750 53.836 52.037 0.083 0.000 0.620 106 A CB -0.498 18.540 19.000 0.063 0.000 0.822 106 A HN 0.104 nan 8.150 nan 0.000 0.443 107 R N -0.586 119.954 120.500 0.065 0.000 2.075 107 R HA -0.059 4.281 4.340 0.001 0.000 0.232 107 R C 2.237 178.579 176.300 0.070 0.000 1.126 107 R CA 1.588 57.722 56.100 0.057 0.000 0.963 107 R CB -0.773 29.551 30.300 0.039 0.000 0.858 107 R HN 0.416 nan 8.270 nan 0.000 0.435 108 G N 0.590 109.434 108.800 0.073 0.000 2.440 108 G HA2 -0.339 3.622 3.960 0.001 0.000 0.218 108 G HA3 -0.339 3.622 3.960 0.001 0.000 0.218 108 G C 1.297 176.277 174.900 0.133 0.000 1.154 108 G CA 0.933 46.081 45.100 0.080 0.000 0.767 108 G HN 0.541 nan 8.290 nan 0.000 0.552 109 E N -0.055 120.245 120.200 0.167 0.000 2.106 109 E HA -0.078 4.273 4.350 0.001 0.000 0.192 109 E C 2.626 179.370 176.600 0.240 0.000 0.984 109 E CA 0.800 57.361 56.400 0.268 0.000 0.806 109 E CB -0.043 29.845 29.700 0.313 0.000 0.750 109 E HN 0.264 nan 8.360 nan 0.000 0.458 110 V N 1.050 121.054 119.914 0.150 0.000 2.287 110 V HA -0.269 3.852 4.120 0.001 0.000 0.248 110 V C 2.343 178.492 176.094 0.091 0.000 1.053 110 V CA 1.303 63.662 62.300 0.098 0.000 1.027 110 V CB -0.401 31.456 31.823 0.056 0.000 0.646 110 V HN 0.304 nan 8.190 nan 0.000 0.447 111 L N -1.151 120.133 121.223 0.100 0.000 2.093 111 L HA -0.136 4.205 4.340 0.001 0.000 0.208 111 L C 2.249 179.203 176.870 0.140 0.000 1.085 111 L CA 1.798 56.696 54.840 0.097 0.000 0.755 111 L CB -1.298 40.809 42.059 0.080 0.000 0.904 111 L HN 0.510 nan 8.230 nan 0.000 0.435 112 Y N 0.406 120.725 120.300 0.031 0.000 2.163 112 Y HA -0.211 4.339 4.550 0.001 0.000 0.288 112 Y C 2.394 178.360 175.900 0.110 0.000 1.136 112 Y CA 1.436 59.540 58.100 0.006 0.000 1.147 112 Y CB -0.501 37.962 38.460 0.005 0.000 0.987 112 Y HN 0.094 nan 8.280 nan 0.000 0.509 113 A N 0.938 123.784 122.820 0.043 0.000 1.883 113 A HA -0.152 4.168 4.320 0.001 0.000 0.217 113 A C 2.471 180.092 177.584 0.060 0.000 1.186 113 A CA 2.263 54.315 52.037 0.025 0.000 0.624 113 A CB -1.625 17.395 19.000 0.034 0.000 0.822 113 A HN 0.665 nan 8.150 nan 0.000 0.444 114 A N 0.333 123.184 122.820 0.053 0.000 1.940 114 A HA -0.126 4.194 4.320 0.001 0.000 0.219 114 A C 2.481 180.185 177.584 0.200 0.000 1.176 114 A CA 2.429 54.546 52.037 0.133 0.000 0.631 114 A CB -1.023 18.070 19.000 0.156 0.000 0.814 114 A HN 1.114 nan 8.150 nan 0.000 0.446 115 S N -1.023 114.702 115.700 0.042 0.000 2.442 115 S HA -0.117 4.354 4.470 0.001 0.000 0.236 115 S C 1.631 176.059 174.600 -0.287 0.000 1.007 115 S CA 1.276 59.377 58.200 -0.164 0.000 0.965 115 S CB -0.807 62.236 63.200 -0.262 0.000 0.773 115 S HN 0.394 nan 8.310 nan 0.000 0.504 116 F N 1.704 121.581 119.950 -0.122 0.000 2.186 116 F HA 0.160 4.688 4.527 0.001 0.000 0.299 116 F C 2.196 178.073 175.800 0.129 0.000 1.090 116 F CA 0.777 58.780 58.000 0.006 0.000 1.307 116 F CB -0.517 38.484 39.000 0.002 0.000 1.019 116 F HN 0.189 nan 8.300 nan 0.000 0.489 117 I N -0.187 120.490 120.570 0.178 0.000 2.202 117 I HA -0.266 3.905 4.170 0.001 0.000 0.242 117 I C 2.528 178.641 176.117 -0.007 0.000 1.091 117 I CA 1.500 62.872 61.300 0.119 0.000 1.368 117 I CB -0.508 37.480 38.000 -0.019 0.000 1.058 117 I HN 0.169 nan 8.210 nan 0.000 0.410 118 E N 0.934 120.931 120.200 -0.339 0.000 2.038 118 E HA -0.300 4.051 4.350 0.001 0.000 0.195 118 E C 2.193 178.636 176.600 -0.261 0.000 1.000 118 E CA 1.817 57.854 56.400 -0.606 0.000 0.803 118 E CB -0.323 28.637 29.700 -1.233 0.000 0.750 118 E HN 0.606 nan 8.360 nan 0.000 0.448 119 W N 0.225 121.293 121.300 -0.388 0.000 2.335 119 W HA -0.254 4.407 4.660 0.001 0.000 0.311 119 W C 1.534 177.811 176.519 -0.403 0.000 1.213 119 W CA 1.219 58.302 57.345 -0.436 0.000 1.274 119 W CB -0.372 28.722 29.460 -0.609 0.000 1.148 119 W HN 0.142 nan 8.180 nan 0.000 0.498 120 F N 0.707 120.658 119.950 0.001 0.000 2.416 120 F HA 0.051 4.579 4.527 0.001 0.000 0.296 120 F C 2.668 178.405 175.800 -0.106 0.000 1.099 120 F CA 1.429 59.388 58.000 -0.069 0.000 1.427 120 F CB -1.350 37.710 39.000 0.099 0.000 1.079 120 F HN -0.122 nan 8.300 nan 0.000 0.536 121 A N 0.364 123.223 122.820 0.065 0.000 1.883 121 A HA -0.241 4.079 4.320 0.001 0.000 0.217 121 A C 2.130 179.650 177.584 -0.107 0.000 1.186 121 A CA 2.063 54.105 52.037 0.008 0.000 0.624 121 A CB -0.783 18.223 19.000 0.010 0.000 0.822 121 A HN 0.437 nan 8.150 nan 0.000 0.444 122 E N -0.534 119.528 120.200 -0.230 0.000 2.110 122 E HA -0.166 4.185 4.350 0.001 0.000 0.193 122 E C 1.957 178.326 176.600 -0.385 0.000 0.988 122 E CA 1.087 57.293 56.400 -0.324 0.000 0.804 122 E CB -0.126 29.316 29.700 -0.430 0.000 0.745 122 E HN 0.540 nan 8.360 nan 0.000 0.458 123 E N 0.594 120.513 120.200 -0.468 0.000 2.152 123 E HA -0.115 4.235 4.350 0.001 0.000 0.192 123 E C 2.115 178.597 176.600 -0.197 0.000 0.983 123 E CA 0.758 56.930 56.400 -0.380 0.000 0.818 123 E CB -0.192 29.335 29.700 -0.288 0.000 0.758 123 E HN 0.235 nan 8.360 nan 0.000 0.467 124 A N 1.905 124.661 122.820 -0.106 0.000 1.940 124 A HA -0.260 4.061 4.320 0.001 0.000 0.221 124 A C 1.976 179.468 177.584 -0.153 0.000 1.190 124 A CA 1.888 53.872 52.037 -0.089 0.000 0.647 124 A CB -0.458 18.508 19.000 -0.057 0.000 0.821 124 A HN 0.153 nan 8.150 nan 0.000 0.457 125 K N -1.189 119.103 120.400 -0.181 0.000 2.525 125 K HA 0.061 4.381 4.320 0.001 0.000 0.192 125 K C 0.774 177.195 176.600 -0.299 0.000 1.029 125 K CA 0.513 56.690 56.287 -0.183 0.000 1.029 125 K CB 0.107 32.523 32.500 -0.140 0.000 0.814 125 K HN 0.409 nan 8.250 nan 0.000 0.503 126 R N 0.527 120.760 120.500 -0.446 0.000 2.629 126 R HA 0.150 4.491 4.340 0.001 0.000 0.408 126 R C -0.603 175.126 176.300 -0.952 0.000 1.057 126 R CA -0.167 55.373 56.100 -0.933 0.000 1.119 126 R CB 1.118 31.042 30.300 -0.626 0.000 1.403 126 R HN -0.138 nan 8.270 nan 0.000 0.576 127 V N 2.996 122.608 119.914 -0.503 0.000 2.302 127 V HA 0.031 4.151 4.120 0.001 0.000 0.244 127 V C -0.433 175.534 176.094 -0.211 0.000 1.160 127 V CA 0.235 62.373 62.300 -0.270 0.000 1.127 127 V CB -0.866 30.887 31.823 -0.116 0.000 1.253 127 V HN 0.146 nan 8.190 nan 0.000 0.496 128 Y N 2.566 122.870 120.300 0.006 0.000 2.310 128 Y HA 0.645 5.196 4.550 0.001 0.000 0.326 128 Y C 0.984 176.895 175.900 0.018 0.000 1.151 128 Y CA -0.327 57.776 58.100 0.005 0.000 1.195 128 Y CB 1.147 39.607 38.460 -0.000 0.000 1.210 128 Y HN 0.561 nan 8.280 nan 0.000 0.483 129 G N 1.137 110.054 108.800 0.195 0.000 2.642 129 G HA2 0.504 4.465 3.960 0.001 0.000 0.291 129 G HA3 0.504 4.465 3.960 0.001 0.000 0.291 129 G C -1.103 173.854 174.900 0.095 0.000 1.345 129 G CA -0.808 44.363 45.100 0.119 0.000 1.043 129 G HN 0.523 nan 8.290 nan 0.000 0.528 130 D N -0.542 119.901 120.400 0.071 0.000 2.527 130 D HA 0.500 5.140 4.640 0.001 0.000 0.233 130 D C -0.345 175.981 176.300 0.044 0.000 1.063 130 D CA -0.188 53.842 54.000 0.049 0.000 0.880 130 D CB 1.969 42.797 40.800 0.046 0.000 1.457 130 D HN 0.514 nan 8.370 nan 0.000 0.475 131 T N -1.747 112.823 114.554 0.027 0.000 2.855 131 T HA 0.770 5.120 4.350 0.001 0.000 0.281 131 T C -0.049 174.666 174.700 0.025 0.000 1.007 131 T CA -0.713 61.405 62.100 0.029 0.000 1.009 131 T CB 0.889 69.766 68.868 0.014 0.000 0.983 131 T HN 0.279 nan 8.240 nan 0.000 0.455 132 I N 2.890 123.481 120.570 0.034 0.000 2.498 132 I HA 0.378 4.548 4.170 0.001 0.000 0.290 132 I C -2.489 173.645 176.117 0.029 0.000 1.032 132 I CA -2.851 58.462 61.300 0.022 0.000 1.073 132 I CB 2.444 40.450 38.000 0.009 0.000 1.251 132 I HN 0.432 nan 8.210 nan 0.000 0.426 133 P HA 0.027 nan 4.420 nan 0.000 0.262 133 P C -0.583 176.738 177.300 0.035 0.000 1.182 133 P CA -0.016 63.099 63.100 0.026 0.000 0.761 133 P CB 0.478 32.188 31.700 0.016 0.000 0.795 134 A N 5.978 128.829 122.820 0.052 0.000 2.363 134 A HA 0.388 4.709 4.320 0.001 0.000 0.270 134 A C -1.121 176.492 177.584 0.048 0.000 1.121 134 A CA -0.980 51.096 52.037 0.064 0.000 0.800 134 A CB -0.335 18.720 19.000 0.091 0.000 1.052 134 A HN 0.429 nan 8.150 nan 0.000 0.493 135 P HA -0.072 nan 4.420 nan 0.000 0.222 135 P C 0.031 177.350 177.300 0.031 0.000 1.147 135 P CA 1.199 64.316 63.100 0.029 0.000 0.790 135 P CB 0.258 31.972 31.700 0.024 0.000 0.780 136 Q N -0.345 119.480 119.800 0.041 0.000 2.342 136 Q HA 0.287 4.628 4.340 0.001 0.000 0.267 136 Q C -0.461 175.562 176.000 0.038 0.000 1.038 136 Q CA -0.729 55.094 55.803 0.033 0.000 0.832 136 Q CB 1.807 30.562 28.738 0.029 0.000 1.323 136 Q HN 0.096 nan 8.270 nan 0.000 0.448 137 N N -0.422 118.291 118.700 0.022 0.000 2.482 137 N HA 0.218 4.959 4.740 0.001 0.000 0.260 137 N C 0.706 176.204 175.510 -0.019 0.000 1.236 137 N CA 0.919 53.981 53.050 0.020 0.000 0.938 137 N CB 0.485 38.974 38.487 0.004 0.000 1.128 137 N HN 0.876 nan 8.380 nan 0.000 0.448 138 G N 0.212 108.984 108.800 -0.046 0.000 2.159 138 G HA2 -0.276 3.684 3.960 0.001 0.000 0.256 138 G HA3 -0.276 3.684 3.960 0.001 0.000 0.256 138 G C -0.221 174.645 174.900 -0.056 0.000 0.977 138 G CA -0.037 44.893 45.100 -0.284 0.000 0.652 138 G HN 0.554 nan 8.290 nan 0.000 0.531 139 Q N -0.625 119.266 119.800 0.151 0.000 2.375 139 Q HA 0.690 5.031 4.340 0.001 0.000 0.271 139 Q C -0.444 175.687 176.000 0.218 0.000 1.074 139 Q CA -1.011 54.905 55.803 0.188 0.000 0.808 139 Q CB 1.732 30.535 28.738 0.110 0.000 1.327 139 Q HN 0.153 nan 8.270 nan 0.000 0.441 140 R N 1.901 122.506 120.500 0.174 0.000 2.561 140 R HA 0.566 4.907 4.340 0.001 0.000 0.297 140 R C -1.067 175.294 176.300 0.102 0.000 0.969 140 R CA -0.595 55.566 56.100 0.101 0.000 0.879 140 R CB 1.225 31.539 30.300 0.023 0.000 1.178 140 R HN 0.575 nan 8.270 nan 0.000 0.445 141 L N 2.062 123.355 121.223 0.117 0.000 2.313 141 L HA 0.589 4.930 4.340 0.001 0.000 0.283 141 L C 0.029 176.983 176.870 0.140 0.000 1.013 141 L CA -0.594 54.358 54.840 0.186 0.000 0.816 141 L CB 1.999 44.194 42.059 0.226 0.000 1.236 141 L HN 0.428 nan 8.230 nan 0.000 0.419 142 T N 1.959 116.606 114.554 0.156 0.000 2.893 142 T HA 0.608 4.959 4.350 0.001 0.000 0.291 142 T C -0.522 174.272 174.700 0.158 0.000 1.028 142 T CA -0.471 61.696 62.100 0.112 0.000 0.995 142 T CB 2.676 71.582 68.868 0.062 0.000 1.051 142 T HN 0.203 nan 8.240 nan 0.000 0.470 143 V N 4.131 124.117 119.914 0.120 0.000 2.487 143 V HA 0.642 4.763 4.120 0.001 0.000 0.298 143 V C -0.143 176.004 176.094 0.089 0.000 1.028 143 V CA -0.877 61.496 62.300 0.123 0.000 0.860 143 V CB 1.228 33.112 31.823 0.102 0.000 0.991 143 V HN 0.843 nan 8.190 nan 0.000 0.427 144 I N 2.067 122.685 120.570 0.080 0.000 2.957 144 I HA 0.804 4.975 4.170 0.001 0.000 0.310 144 I C -0.567 175.586 176.117 0.061 0.000 1.063 144 I CA -1.149 60.189 61.300 0.063 0.000 1.033 144 I CB 2.407 40.433 38.000 0.044 0.000 1.230 144 I HN 0.439 nan 8.210 nan 0.000 0.447 145 R N 2.592 123.123 120.500 0.051 0.000 2.561 145 R HA 0.598 4.938 4.340 0.001 0.000 0.297 145 R C -1.295 175.027 176.300 0.037 0.000 0.969 145 R CA -0.714 55.416 56.100 0.050 0.000 0.879 145 R CB 2.374 32.707 30.300 0.055 0.000 1.178 145 R HN 0.676 nan 8.270 nan 0.000 0.445 146 Q N 2.187 122.011 119.800 0.039 0.000 2.421 146 Q HA 0.441 4.782 4.340 0.001 0.000 0.280 146 Q C -2.581 173.447 176.000 0.046 0.000 1.085 146 Q CA -2.365 53.457 55.803 0.032 0.000 0.807 146 Q CB 3.134 31.888 28.738 0.027 0.000 1.405 146 Q HN 0.300 nan 8.270 nan 0.000 0.419 147 P HA -0.031 nan 4.420 nan 0.000 0.269 147 P C 0.358 177.703 177.300 0.075 0.000 1.209 147 P CA 0.040 63.186 63.100 0.077 0.000 0.776 147 P CB 0.864 32.614 31.700 0.083 0.000 0.876 148 V N 1.222 121.191 119.914 0.091 0.000 2.548 148 V HA 0.033 4.154 4.120 0.001 0.000 0.249 148 V C 1.597 177.731 176.094 0.067 0.000 1.055 148 V CA 2.402 64.742 62.300 0.067 0.000 1.065 148 V CB -1.414 30.440 31.823 0.053 0.000 0.681 148 V HN 1.056 nan 8.190 nan 0.000 0.462 149 G N -0.779 108.073 108.800 0.088 0.000 2.253 149 G HA2 -0.116 3.844 3.960 0.001 0.000 0.190 149 G HA3 -0.116 3.844 3.960 0.001 0.000 0.190 149 G C -0.559 174.389 174.900 0.080 0.000 1.274 149 G CA -0.307 44.839 45.100 0.077 0.000 1.275 149 G HN 0.178 nan 8.290 nan 0.000 0.518 150 V N 2.403 122.351 119.914 0.056 0.000 2.508 150 V HA 0.534 4.655 4.120 0.001 0.000 0.281 150 V C 1.018 177.146 176.094 0.057 0.000 1.041 150 V CA 0.873 63.199 62.300 0.044 0.000 1.016 150 V CB 0.449 32.286 31.823 0.023 0.000 0.984 150 V HN 1.361 nan 8.190 nan 0.000 0.478 151 T N 2.556 117.152 114.554 0.069 0.000 2.887 151 T HA 0.851 5.202 4.350 0.001 0.000 0.288 151 T C -0.491 174.252 174.700 0.072 0.000 1.021 151 T CA -0.497 61.663 62.100 0.100 0.000 1.000 151 T CB 2.041 71.035 68.868 0.210 0.000 1.034 151 T HN 0.954 nan 8.240 nan 0.000 0.467 152 A N 1.435 124.302 122.820 0.079 0.000 2.342 152 A HA 0.910 5.230 4.320 0.001 0.000 0.323 152 A C -0.041 177.601 177.584 0.097 0.000 1.125 152 A CA -0.852 51.226 52.037 0.068 0.000 0.785 152 A CB 1.013 20.045 19.000 0.053 0.000 1.221 152 A HN 1.536 nan 8.150 nan 0.000 0.463 153 A N 2.164 125.036 122.820 0.087 0.000 2.331 153 A HA 0.762 5.082 4.320 0.001 0.000 0.320 153 A C -0.720 176.928 177.584 0.106 0.000 1.138 153 A CA -0.375 51.722 52.037 0.099 0.000 0.790 153 A CB 0.464 19.508 19.000 0.072 0.000 1.206 153 A HN 0.737 nan 8.150 nan 0.000 0.470 154 I N 2.542 123.204 120.570 0.154 0.000 2.418 154 I HA 0.457 4.628 4.170 0.001 0.000 0.287 154 I C 0.025 176.197 176.117 0.091 0.000 1.008 154 I CA -0.289 61.127 61.300 0.194 0.000 1.104 154 I CB 2.415 40.633 38.000 0.364 0.000 1.264 154 I HN 0.770 nan 8.210 nan 0.000 0.438 155 T N 3.713 118.287 114.554 0.034 0.000 2.907 155 T HA 0.682 5.033 4.350 0.001 0.000 0.292 155 T C -2.832 171.839 174.700 -0.047 0.000 1.043 155 T CA -2.025 60.041 62.100 -0.055 0.000 1.003 155 T CB 2.354 71.217 68.868 -0.009 0.000 1.084 155 T HN 0.219 nan 8.240 nan 0.000 0.483 156 P HA 0.277 nan 4.420 nan 0.000 0.281 156 P C 0.824 178.090 177.300 -0.056 0.000 1.281 156 P CA -0.902 62.105 63.100 -0.154 0.000 0.811 156 P CB 0.979 32.483 31.700 -0.327 0.000 1.154 157 W N 1.352 122.659 121.300 0.010 0.000 2.770 157 W HA -0.017 4.644 4.660 0.001 0.000 0.256 157 W C 0.874 177.370 176.519 -0.039 0.000 1.291 157 W CA 0.569 57.912 57.345 -0.002 0.000 1.396 157 W CB -1.573 27.882 29.460 -0.009 0.000 1.114 157 W HN 0.259 nan 8.180 nan 0.000 0.637 158 N N 1.433 119.817 118.700 -0.526 0.000 2.409 158 N HA -0.135 4.606 4.740 0.001 0.000 0.179 158 N C -0.385 174.707 175.510 -0.696 0.000 1.032 158 N CA 0.579 53.269 53.050 -0.600 0.000 0.898 158 N CB -0.996 36.899 38.487 -0.987 0.000 0.971 158 N HN 0.034 nan 8.380 nan 0.000 0.441 159 F N 0.168 120.083 119.950 -0.057 0.000 2.660 159 F HA 0.441 4.969 4.527 0.001 0.000 0.352 159 F C -1.900 173.914 175.800 0.023 0.000 1.257 159 F CA -2.216 55.790 58.000 0.010 0.000 1.200 159 F CB 2.165 41.169 39.000 0.007 0.000 1.473 159 F HN -0.151 nan 8.300 nan 0.000 0.561 160 P HA -0.078 nan 4.420 nan 0.000 0.226 160 P C 1.120 178.492 177.300 0.121 0.000 1.153 160 P CA 1.072 64.249 63.100 0.128 0.000 0.777 160 P CB 0.475 32.248 31.700 0.121 0.000 0.794 161 A N -0.309 122.595 122.820 0.139 0.000 1.938 161 A HA 0.398 4.718 4.320 0.001 0.000 0.207 161 A C 2.210 179.832 177.584 0.063 0.000 1.292 161 A CA 0.885 52.983 52.037 0.102 0.000 0.700 161 A CB -1.176 17.886 19.000 0.103 0.000 0.947 161 A HN 0.102 nan 8.150 nan 0.000 0.476 162 A N -0.793 122.085 122.820 0.096 0.000 1.969 162 A HA -0.025 4.296 4.320 0.001 0.000 0.218 162 A C 2.045 179.531 177.584 -0.163 0.000 1.169 162 A CA 1.742 53.759 52.037 -0.032 0.000 0.635 162 A CB -0.460 18.588 19.000 0.081 0.000 0.810 162 A HN 0.375 nan 8.150 nan 0.000 0.445 163 M N -0.594 118.979 119.600 -0.046 0.000 2.394 163 M HA 0.074 4.555 4.480 0.001 0.000 0.264 163 M C 1.893 178.131 176.300 -0.102 0.000 1.073 163 M CA 0.943 56.183 55.300 -0.100 0.000 1.111 163 M CB -1.035 31.546 32.600 -0.031 0.000 1.401 163 M HN 0.429 nan 8.290 nan 0.000 0.448 164 I N -0.188 120.353 120.570 -0.047 0.000 2.277 164 I HA -0.217 3.954 4.170 0.001 0.000 0.243 164 I C 2.374 178.470 176.117 -0.036 0.000 1.094 164 I CA 1.608 62.901 61.300 -0.012 0.000 1.393 164 I CB -0.471 37.562 38.000 0.054 0.000 1.078 164 I HN 0.322 nan 8.210 nan 0.000 0.417 165 T N -1.466 113.038 114.554 -0.082 0.000 2.951 165 T HA -0.114 4.236 4.350 0.001 0.000 0.268 165 T C 1.960 176.557 174.700 -0.172 0.000 1.073 165 T CA 0.719 62.761 62.100 -0.097 0.000 1.134 165 T CB -0.368 68.427 68.868 -0.121 0.000 0.884 165 T HN 0.225 nan 8.240 nan 0.000 0.479 166 R N 0.970 121.223 120.500 -0.412 0.000 2.193 166 R HA 0.077 4.418 4.340 0.001 0.000 0.229 166 R C 2.301 178.434 176.300 -0.278 0.000 1.110 166 R CA 1.173 56.906 56.100 -0.611 0.000 0.988 166 R CB -0.016 29.792 30.300 -0.821 0.000 0.871 166 R HN 0.484 nan 8.270 nan 0.000 0.458 167 K N -1.184 119.107 120.400 -0.182 0.000 2.306 167 K HA 0.201 4.521 4.320 0.001 0.000 0.200 167 K C 1.896 178.338 176.600 -0.263 0.000 1.083 167 K CA 0.596 56.804 56.287 -0.132 0.000 0.959 167 K CB 0.262 32.759 32.500 -0.005 0.000 0.994 167 K HN 0.005 nan 8.250 nan 0.000 0.492 168 A N 1.692 124.442 122.820 -0.117 0.000 1.930 168 A HA -0.020 4.301 4.320 0.001 0.000 0.217 168 A C 2.331 179.900 177.584 -0.026 0.000 1.175 168 A CA 1.727 53.741 52.037 -0.039 0.000 0.627 168 A CB -0.601 18.494 19.000 0.157 0.000 0.815 168 A HN 0.284 nan 8.150 nan 0.000 0.443 169 A N 0.464 123.285 122.820 0.002 0.000 1.855 169 A HA -0.026 4.295 4.320 0.001 0.000 0.215 169 A C 0.429 177.926 177.584 -0.145 0.000 1.191 169 A CA 1.693 53.789 52.037 0.098 0.000 0.613 169 A CB -1.431 17.736 19.000 0.279 0.000 0.829 169 A HN 0.500 nan 8.150 nan 0.000 0.442 170 P HA -0.069 nan 4.420 nan 0.000 0.217 170 P C 1.619 178.544 177.300 -0.624 0.000 1.151 170 P CA 1.837 64.371 63.100 -0.943 0.000 0.828 170 P CB -0.143 30.739 31.700 -1.364 0.000 0.788 171 A N 0.198 122.482 122.820 -0.893 0.000 1.865 171 A HA -0.170 4.151 4.320 0.001 0.000 0.217 171 A C 2.258 179.765 177.584 -0.127 0.000 1.191 171 A CA 1.679 53.316 52.037 -0.666 0.000 0.623 171 A CB -1.668 16.959 19.000 -0.621 0.000 0.826 171 A HN 0.070 nan 8.150 nan 0.000 0.444 172 L N -0.312 120.894 121.223 -0.028 0.000 2.046 172 L HA -0.123 4.218 4.340 0.001 0.000 0.208 172 L C 3.028 180.115 176.870 0.361 0.000 1.077 172 L CA 1.937 56.934 54.840 0.262 0.000 0.747 172 L CB -1.034 41.142 42.059 0.195 0.000 0.896 172 L HN 0.412 nan 8.230 nan 0.000 0.432 173 A N -0.627 122.298 122.820 0.175 0.000 1.948 173 A HA -0.213 4.108 4.320 0.001 0.000 0.220 173 A C 2.375 179.988 177.584 0.048 0.000 1.177 173 A CA 1.885 53.996 52.037 0.122 0.000 0.636 173 A CB -0.934 18.148 19.000 0.137 0.000 0.815 173 A HN 0.402 nan 8.150 nan 0.000 0.449 174 A N -2.113 120.733 122.820 0.044 0.000 2.209 174 A HA 0.364 4.684 4.320 0.001 0.000 0.212 174 A C 1.913 179.517 177.584 0.033 0.000 1.158 174 A CA 1.390 53.453 52.037 0.042 0.000 0.742 174 A CB -0.925 18.128 19.000 0.088 0.000 0.790 174 A HN 1.993 nan 8.150 nan 0.000 0.472 175 G N -2.457 106.375 108.800 0.052 0.000 2.157 175 G HA2 -0.242 3.718 3.960 0.001 0.000 0.239 175 G HA3 -0.242 3.718 3.960 0.001 0.000 0.239 175 G C 0.220 175.278 174.900 0.264 0.000 0.982 175 G CA 0.025 45.140 45.100 0.024 0.000 0.650 175 G HN 0.604 nan 8.290 nan 0.000 0.527 176 C N 1.139 120.601 119.300 0.271 0.000 2.422 176 C HA 0.840 5.301 4.460 0.001 0.000 0.364 176 C C 1.280 176.384 174.990 0.191 0.000 1.251 176 C CA 0.357 59.505 59.018 0.217 0.000 2.441 176 C CB 1.000 28.835 27.740 0.158 0.000 2.393 176 C HN 0.851 nan 8.230 nan 0.000 0.606 177 T N -0.000 114.595 114.554 0.068 0.000 2.943 177 T HA 0.677 5.028 4.350 0.001 0.000 0.284 177 T C -0.745 173.923 174.700 -0.052 0.000 1.015 177 T CA -0.576 61.479 62.100 -0.076 0.000 1.042 177 T CB 1.251 70.071 68.868 -0.080 0.000 1.055 177 T HN 0.755 nan 8.240 nan 0.000 0.500 178 M N 2.069 121.607 119.600 -0.103 0.000 2.386 178 M HA 0.600 5.081 4.480 0.001 0.000 0.293 178 M C -2.078 174.181 176.300 -0.068 0.000 1.120 178 M CA -0.943 54.324 55.300 -0.056 0.000 0.909 178 M CB 1.789 34.355 32.600 -0.056 0.000 1.661 178 M HN 0.691 nan 8.290 nan 0.000 0.452 179 I N 4.579 125.131 120.570 -0.031 0.000 2.339 179 I HA 0.436 4.607 4.170 0.001 0.000 0.290 179 I C -0.917 175.201 176.117 0.002 0.000 0.994 179 I CA -0.883 60.400 61.300 -0.030 0.000 1.191 179 I CB 1.744 39.731 38.000 -0.021 0.000 1.343 179 I HN 0.350 nan 8.210 nan 0.000 0.458 180 V N 6.825 126.740 119.914 0.002 0.000 2.370 180 V HA 0.413 4.533 4.120 0.001 0.000 0.283 180 V C 0.144 176.262 176.094 0.039 0.000 1.023 180 V CA -0.713 61.605 62.300 0.031 0.000 0.857 180 V CB 1.517 33.364 31.823 0.039 0.000 0.985 180 V HN 0.666 nan 8.190 nan 0.000 0.443 181 R N 7.407 127.941 120.500 0.057 0.000 2.215 181 R HA 0.458 4.798 4.340 0.001 0.000 0.336 181 R C -2.600 173.748 176.300 0.080 0.000 0.996 181 R CA -1.556 54.584 56.100 0.066 0.000 0.847 181 R CB 1.778 32.120 30.300 0.070 0.000 1.127 181 R HN 0.484 nan 8.270 nan 0.000 0.465 182 P HA 0.182 nan 4.420 nan 0.000 0.280 182 P C -0.979 176.383 177.300 0.104 0.000 1.272 182 P CA -0.530 62.624 63.100 0.090 0.000 0.819 182 P CB 0.967 32.723 31.700 0.093 0.000 1.122 183 A N 1.238 124.132 122.820 0.123 0.000 2.546 183 A HA 0.010 4.331 4.320 0.001 0.000 0.243 183 A C 1.135 178.795 177.584 0.127 0.000 1.063 183 A CA 0.150 52.282 52.037 0.159 0.000 0.757 183 A CB -0.780 18.371 19.000 0.252 0.000 0.991 183 A HN 0.485 nan 8.150 nan 0.000 0.503 184 D N 1.851 122.314 120.400 0.105 0.000 2.190 184 D HA -0.159 4.482 4.640 0.001 0.000 0.200 184 D C 1.636 177.965 176.300 0.049 0.000 0.992 184 D CA 1.436 55.476 54.000 0.067 0.000 0.854 184 D CB -0.091 40.737 40.800 0.047 0.000 0.936 184 D HN 0.617 nan 8.370 nan 0.000 0.462 185 L N -0.263 120.991 121.223 0.051 0.000 2.313 185 L HA -0.019 4.322 4.340 0.001 0.000 0.214 185 L C 1.054 177.943 176.870 0.032 0.000 1.119 185 L CA 1.135 55.971 54.840 -0.008 0.000 0.809 185 L CB 0.006 41.990 42.059 -0.124 0.000 0.933 185 L HN 0.086 nan 8.230 nan 0.000 0.449 186 T N -4.835 109.777 114.554 0.097 0.000 3.839 186 T HA 0.265 4.615 4.350 0.001 0.000 0.230 186 T C -2.054 172.707 174.700 0.101 0.000 1.095 186 T CA -1.053 61.109 62.100 0.103 0.000 1.470 186 T CB 0.673 69.634 68.868 0.155 0.000 0.881 186 T HN -0.103 nan 8.240 nan 0.000 0.637 187 P HA 0.191 nan 4.420 nan 0.000 0.230 187 P C 1.571 178.925 177.300 0.090 0.000 1.168 187 P CA 0.017 63.170 63.100 0.089 0.000 0.793 187 P CB 0.254 32.002 31.700 0.080 0.000 0.851 188 L N -0.471 120.796 121.223 0.074 0.000 2.093 188 L HA -0.094 4.246 4.340 0.001 0.000 0.208 188 L C 2.424 179.340 176.870 0.077 0.000 1.085 188 L CA 1.711 56.591 54.840 0.067 0.000 0.755 188 L CB -1.728 40.357 42.059 0.043 0.000 0.904 188 L HN -0.006 nan 8.230 nan 0.000 0.435 189 T N 0.124 114.728 114.554 0.082 0.000 2.788 189 T HA -0.152 4.199 4.350 0.001 0.000 0.268 189 T C 2.069 176.838 174.700 0.115 0.000 1.044 189 T CA 1.288 63.443 62.100 0.091 0.000 1.139 189 T CB -0.188 68.734 68.868 0.091 0.000 0.867 189 T HN 0.447 nan 8.240 nan 0.000 0.454 190 A N 1.376 124.268 122.820 0.121 0.000 1.902 190 A HA 0.009 4.330 4.320 0.001 0.000 0.217 190 A C 2.280 179.972 177.584 0.180 0.000 1.181 190 A CA 1.205 53.327 52.037 0.141 0.000 0.623 190 A CB -0.820 18.253 19.000 0.122 0.000 0.818 190 A HN 0.488 nan 8.150 nan 0.000 0.443 191 L N -0.835 120.496 121.223 0.179 0.000 2.093 191 L HA -0.158 4.183 4.340 0.001 0.000 0.208 191 L C 3.063 180.071 176.870 0.231 0.000 1.085 191 L CA 0.916 55.910 54.840 0.256 0.000 0.755 191 L CB -0.619 41.575 42.059 0.224 0.000 0.904 191 L HN 0.426 nan 8.230 nan 0.000 0.435 192 A N 0.491 123.395 122.820 0.142 0.000 1.902 192 A HA -0.170 4.151 4.320 0.001 0.000 0.217 192 A C 2.270 179.973 177.584 0.200 0.000 1.181 192 A CA 1.451 53.559 52.037 0.118 0.000 0.623 192 A CB -0.749 18.298 19.000 0.079 0.000 0.818 192 A HN 0.359 nan 8.150 nan 0.000 0.443 193 L N -0.641 120.724 121.223 0.237 0.000 2.127 193 L HA -0.162 4.178 4.340 0.001 0.000 0.211 193 L C 2.799 179.940 176.870 0.453 0.000 1.089 193 L CA 1.018 56.080 54.840 0.370 0.000 0.757 193 L CB -0.856 41.407 42.059 0.340 0.000 0.899 193 L HN 0.513 nan 8.230 nan 0.000 0.434 194 G N -0.251 108.751 108.800 0.337 0.000 2.421 194 G HA2 -0.208 3.753 3.960 0.001 0.000 0.216 194 G HA3 -0.208 3.753 3.960 0.001 0.000 0.216 194 G C 1.597 176.717 174.900 0.366 0.000 1.171 194 G CA 0.914 46.185 45.100 0.286 0.000 0.775 194 G HN 0.184 nan 8.290 nan 0.000 0.543 195 V N 1.075 121.254 119.914 0.440 0.000 2.324 195 V HA -0.183 3.938 4.120 0.001 0.000 0.250 195 V C 2.903 179.127 176.094 0.217 0.000 1.060 195 V CA 1.696 64.185 62.300 0.315 0.000 1.042 195 V CB -0.450 31.412 31.823 0.066 0.000 0.650 195 V HN 0.352 nan 8.190 nan 0.000 0.450 196 L N -0.329 121.040 121.223 0.244 0.000 2.156 196 L HA -0.040 4.301 4.340 0.001 0.000 0.208 196 L C 2.733 179.708 176.870 0.174 0.000 1.095 196 L CA 1.070 56.071 54.840 0.268 0.000 0.770 196 L CB -0.839 41.445 42.059 0.375 0.000 0.914 196 L HN 0.348 nan 8.230 nan 0.000 0.439 197 A N 0.326 123.095 122.820 -0.085 0.000 1.873 197 A HA -0.256 4.065 4.320 0.001 0.000 0.218 197 A C 2.198 179.577 177.584 -0.342 0.000 1.193 197 A CA 1.846 53.431 52.037 -0.754 0.000 0.629 197 A CB -0.512 17.963 19.000 -0.875 0.000 0.826 197 A HN 0.416 nan 8.150 nan 0.000 0.447 198 E N -0.663 119.454 120.200 -0.138 0.000 2.049 198 E HA -0.251 4.099 4.350 0.001 0.000 0.198 198 E C 2.163 178.755 176.600 -0.014 0.000 1.007 198 E CA 1.613 57.979 56.400 -0.056 0.000 0.809 198 E CB -0.198 29.546 29.700 0.073 0.000 0.749 198 E HN 0.613 nan 8.360 nan 0.000 0.450 199 K N 0.174 120.597 120.400 0.038 0.000 2.152 199 K HA -0.137 4.183 4.320 0.001 0.000 0.206 199 K C 1.938 178.570 176.600 0.053 0.000 1.048 199 K CA 1.057 57.378 56.287 0.057 0.000 0.933 199 K CB -0.057 32.494 32.500 0.085 0.000 0.721 199 K HN 0.060 nan 8.250 nan 0.000 0.447 200 A N -0.151 122.694 122.820 0.042 0.000 2.119 200 A HA 0.084 4.405 4.320 0.001 0.000 0.217 200 A C 1.276 178.885 177.584 0.041 0.000 1.153 200 A CA 1.172 53.254 52.037 0.074 0.000 0.692 200 A CB -0.315 18.753 19.000 0.112 0.000 0.799 200 A HN 0.486 nan 8.150 nan 0.000 0.458 201 G N -1.108 107.685 108.800 -0.011 0.000 2.140 201 G HA2 -0.170 3.791 3.960 0.001 0.000 0.211 201 G HA3 -0.170 3.791 3.960 0.001 0.000 0.211 201 G C -0.031 174.847 174.900 -0.037 0.000 1.013 201 G CA -0.025 45.074 45.100 -0.002 0.000 0.705 201 G HN 0.413 nan 8.290 nan 0.000 0.508 202 I N 1.844 122.315 120.570 -0.165 0.000 2.436 202 I HA 0.198 4.368 4.170 0.001 0.000 0.289 202 I C -1.309 174.639 176.117 -0.282 0.000 1.083 202 I CA -1.809 59.299 61.300 -0.320 0.000 1.372 202 I CB 0.786 38.460 38.000 -0.543 0.000 1.408 202 I HN -0.058 nan 8.210 nan 0.000 0.516 203 P HA -0.012 nan 4.420 nan 0.000 0.269 203 P C -0.472 176.696 177.300 -0.219 0.000 1.211 203 P CA -0.257 62.750 63.100 -0.155 0.000 0.781 203 P CB 0.484 32.148 31.700 -0.060 0.000 0.877 204 A N 2.099 124.826 122.820 -0.155 0.000 2.511 204 A HA 0.412 4.733 4.320 0.001 0.000 0.242 204 A C 1.585 179.065 177.584 -0.174 0.000 1.069 204 A CA 0.688 52.623 52.037 -0.169 0.000 0.763 204 A CB -1.331 17.596 19.000 -0.121 0.000 1.001 204 A HN 0.885 nan 8.150 nan 0.000 0.498 205 G N 1.009 109.689 108.800 -0.201 0.000 2.212 205 G HA2 -0.286 3.675 3.960 0.001 0.000 0.266 205 G HA3 -0.286 3.675 3.960 0.001 0.000 0.266 205 G C 0.922 175.688 174.900 -0.224 0.000 0.978 205 G CA 0.750 45.741 45.100 -0.183 0.000 0.632 205 G HN 1.207 nan 8.290 nan 0.000 0.537 206 V N -0.397 119.324 119.914 -0.322 0.000 2.407 206 V HA 0.286 4.407 4.120 0.001 0.000 0.245 206 V C 1.209 177.048 176.094 -0.425 0.000 1.041 206 V CA 1.860 63.877 62.300 -0.471 0.000 1.040 206 V CB -0.037 31.272 31.823 -0.857 0.000 0.671 206 V HN 0.412 nan 8.190 nan 0.000 0.455 207 L N 0.576 121.558 121.223 -0.402 0.000 2.341 207 L HA 0.547 4.887 4.340 0.001 0.000 0.278 207 L C -0.660 176.053 176.870 -0.262 0.000 1.005 207 L CA 0.076 54.725 54.840 -0.318 0.000 0.818 207 L CB 1.656 43.483 42.059 -0.387 0.000 1.259 207 L HN 0.233 nan 8.230 nan 0.000 0.418 208 Q N 5.137 124.822 119.800 -0.191 0.000 2.389 208 Q HA 0.665 5.006 4.340 0.001 0.000 0.277 208 Q C -1.513 174.418 176.000 -0.114 0.000 1.082 208 Q CA -0.642 55.054 55.803 -0.178 0.000 0.810 208 Q CB 3.135 31.780 28.738 -0.156 0.000 1.374 208 Q HN 0.568 nan 8.270 nan 0.000 0.422 209 I N 2.035 122.538 120.570 -0.113 0.000 2.468 209 I HA 0.434 4.605 4.170 0.001 0.000 0.285 209 I C -0.753 175.352 176.117 -0.019 0.000 1.039 209 I CA -1.047 60.233 61.300 -0.034 0.000 1.074 209 I CB 1.815 39.824 38.000 0.014 0.000 1.228 209 I HN 0.308 nan 8.210 nan 0.000 0.436 210 V N 2.011 121.928 119.914 0.006 0.000 2.656 210 V HA 0.854 4.975 4.120 0.001 0.000 0.307 210 V C -0.095 176.020 176.094 0.036 0.000 1.051 210 V CA -0.379 61.928 62.300 0.012 0.000 0.893 210 V CB 1.520 33.342 31.823 -0.002 0.000 0.999 210 V HN 0.777 nan 8.190 nan 0.000 0.426 211 T N 0.738 115.318 114.554 0.043 0.000 2.932 211 T HA 1.025 5.376 4.350 0.001 0.000 0.289 211 T C 0.232 174.956 174.700 0.041 0.000 1.039 211 T CA -0.046 62.085 62.100 0.050 0.000 1.024 211 T CB 1.583 70.487 68.868 0.061 0.000 1.090 211 T HN 2.386 nan 8.240 nan 0.000 0.496 212 G N 1.068 109.893 108.800 0.042 0.000 2.339 212 G HA2 0.226 4.187 3.960 0.001 0.000 0.275 212 G HA3 0.226 4.187 3.960 0.001 0.000 0.275 212 G C -1.670 173.251 174.900 0.035 0.000 1.323 212 G CA -1.182 43.939 45.100 0.034 0.000 0.927 212 G HN 0.832 nan 8.290 nan 0.000 0.486 213 K N 0.722 121.139 120.400 0.028 0.000 2.368 213 K HA 0.493 4.814 4.320 0.001 0.000 0.282 213 K C 1.399 178.018 176.600 0.032 0.000 1.035 213 K CA 0.292 56.595 56.287 0.028 0.000 0.973 213 K CB 1.623 34.134 32.500 0.019 0.000 0.957 213 K HN 0.717 nan 8.250 nan 0.000 0.474 214 A N 3.981 126.825 122.820 0.040 0.000 1.877 214 A HA -0.207 4.114 4.320 0.001 0.000 0.216 214 A C 2.200 179.800 177.584 0.028 0.000 1.186 214 A CA 1.584 53.650 52.037 0.048 0.000 0.620 214 A CB -0.350 18.689 19.000 0.065 0.000 0.822 214 A HN 0.888 nan 8.150 nan 0.000 0.443 215 R N -0.394 120.117 120.500 0.017 0.000 2.073 215 R HA -0.181 4.160 4.340 0.001 0.000 0.234 215 R C 1.990 178.290 176.300 0.001 0.000 1.134 215 R CA 1.969 58.070 56.100 0.003 0.000 0.952 215 R CB -0.259 30.042 30.300 0.002 0.000 0.850 215 R HN 0.516 nan 8.270 nan 0.000 0.433 216 E N 0.390 120.594 120.200 0.006 0.000 2.046 216 E HA -0.095 4.256 4.350 0.001 0.000 0.190 216 E C 1.941 178.545 176.600 0.006 0.000 0.982 216 E CA 1.459 57.862 56.400 0.005 0.000 0.800 216 E CB -0.077 29.627 29.700 0.007 0.000 0.756 216 E HN 0.368 nan 8.360 nan 0.000 0.449 217 I N 0.266 120.844 120.570 0.013 0.000 2.252 217 I HA -0.173 3.998 4.170 0.001 0.000 0.245 217 I C 2.346 178.472 176.117 0.014 0.000 1.102 217 I CA 1.234 62.544 61.300 0.015 0.000 1.385 217 I CB -0.508 37.506 38.000 0.024 0.000 1.064 217 I HN 0.202 nan 8.210 nan 0.000 0.414 218 G N 0.445 109.253 108.800 0.014 0.000 2.422 218 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 218 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 218 G C 1.844 176.738 174.900 -0.010 0.000 1.146 218 G CA 0.817 45.918 45.100 0.003 0.000 0.769 218 G HN 0.491 nan 8.290 nan 0.000 0.547 219 A N 0.699 123.513 122.820 -0.011 0.000 1.930 219 A HA 0.019 4.340 4.320 0.001 0.000 0.217 219 A C 2.172 179.751 177.584 -0.008 0.000 1.175 219 A CA 2.160 54.189 52.037 -0.014 0.000 0.627 219 A CB -0.324 18.669 19.000 -0.012 0.000 0.815 219 A HN 0.400 nan 8.150 nan 0.000 0.443 220 E N 0.302 120.500 120.200 -0.003 0.000 2.072 220 E HA -0.072 4.279 4.350 0.001 0.000 0.190 220 E C 1.777 178.376 176.600 -0.000 0.000 0.982 220 E CA 1.052 57.451 56.400 -0.002 0.000 0.803 220 E CB -0.438 29.262 29.700 -0.000 0.000 0.755 220 E HN 0.578 nan 8.360 nan 0.000 0.453 221 L N 0.354 121.579 121.223 0.003 0.000 2.131 221 L HA -0.120 4.220 4.340 0.001 0.000 0.210 221 L C 2.398 179.270 176.870 0.004 0.000 1.092 221 L CA 1.737 56.581 54.840 0.007 0.000 0.759 221 L CB -0.660 41.409 42.059 0.018 0.000 0.903 221 L HN 0.327 nan 8.230 nan 0.000 0.435 222 T N -5.035 109.516 114.554 -0.004 0.000 3.067 222 T HA -0.014 4.337 4.350 0.001 0.000 0.257 222 T C 1.797 176.491 174.700 -0.009 0.000 1.105 222 T CA 0.677 62.771 62.100 -0.009 0.000 1.104 222 T CB 0.031 68.885 68.868 -0.023 0.000 0.925 222 T HN 0.369 nan 8.240 nan 0.000 0.498 223 S N 0.559 116.254 115.700 -0.007 0.000 2.497 223 S HA 0.161 4.632 4.470 0.001 0.000 0.218 223 S C 0.858 175.456 174.600 -0.004 0.000 1.023 223 S CA -0.520 57.676 58.200 -0.007 0.000 0.913 223 S CB -0.579 62.616 63.200 -0.008 0.000 0.800 223 S HN 0.406 nan 8.310 nan 0.000 0.505 224 N N 2.296 120.994 118.700 -0.002 0.000 2.452 224 N HA 0.063 4.804 4.740 0.001 0.000 0.266 224 N C -0.312 175.198 175.510 0.001 0.000 1.209 224 N CA 0.357 53.407 53.050 -0.001 0.000 0.929 224 N CB 0.997 39.484 38.487 -0.000 0.000 1.063 224 N HN 0.172 nan 8.380 nan 0.000 0.472 225 D N 1.799 122.199 120.400 0.001 0.000 2.182 225 D HA -0.127 4.514 4.640 0.001 0.000 0.201 225 D C 1.249 177.552 176.300 0.005 0.000 0.986 225 D CA 1.563 55.564 54.000 0.002 0.000 0.847 225 D CB 0.251 41.052 40.800 0.002 0.000 0.942 225 D HN 0.569 nan 8.370 nan 0.000 0.467 226 T N -0.250 114.307 114.554 0.005 0.000 2.881 226 T HA -0.044 4.307 4.350 0.001 0.000 0.270 226 T C 0.869 175.576 174.700 0.011 0.000 1.068 226 T CA 0.340 62.444 62.100 0.007 0.000 1.131 226 T CB 0.090 68.960 68.868 0.004 0.000 0.871 226 T HN -0.054 nan 8.240 nan 0.000 0.479 227 V N 2.598 122.518 119.914 0.010 0.000 2.427 227 V HA 0.194 4.315 4.120 0.001 0.000 0.268 227 V C 1.124 177.228 176.094 0.017 0.000 1.046 227 V CA 0.052 62.361 62.300 0.016 0.000 0.970 227 V CB 0.968 32.799 31.823 0.014 0.000 1.001 227 V HN 0.300 nan 8.190 nan 0.000 0.476 228 R N 2.791 123.305 120.500 0.023 0.000 2.308 228 R HA 0.202 4.543 4.340 0.001 0.000 0.202 228 R C 0.275 176.582 176.300 0.012 0.000 0.898 228 R CA -0.035 56.076 56.100 0.019 0.000 1.046 228 R CB 0.488 30.803 30.300 0.024 0.000 1.026 228 R HN 0.564 nan 8.270 nan 0.000 0.512 229 K N 0.714 121.126 120.400 0.019 0.000 2.550 229 K HA 0.241 4.562 4.320 0.001 0.000 0.252 229 K C -2.101 174.515 176.600 0.027 0.000 0.943 229 K CA -0.694 55.594 56.287 0.002 0.000 0.806 229 K CB 1.458 33.950 32.500 -0.012 0.000 1.289 229 K HN -0.107 nan 8.250 nan 0.000 0.435 230 L N 2.301 123.534 121.223 0.017 0.000 2.329 230 L HA 0.739 5.079 4.340 0.001 0.000 0.279 230 L C -1.182 175.724 176.870 0.060 0.000 1.014 230 L CA 0.126 54.996 54.840 0.050 0.000 0.814 230 L CB 2.145 44.229 42.059 0.043 0.000 1.257 230 L HN 0.689 nan 8.230 nan 0.000 0.424 231 S N 4.422 120.190 115.700 0.114 0.000 2.605 231 S HA 0.666 5.136 4.470 0.001 0.000 0.308 231 S C -1.402 173.315 174.600 0.195 0.000 1.113 231 S CA -0.418 57.861 58.200 0.132 0.000 1.049 231 S CB 0.379 63.672 63.200 0.155 0.000 1.001 231 S HN 0.474 nan 8.310 nan 0.000 0.480 232 F N 3.732 123.698 119.950 0.027 0.000 2.529 232 F HA 0.678 5.205 4.527 0.001 0.000 0.320 232 F C -0.471 175.343 175.800 0.023 0.000 1.118 232 F CA -0.165 57.849 58.000 0.025 0.000 0.915 232 F CB 2.046 41.059 39.000 0.021 0.000 1.161 232 F HN 0.423 nan 8.300 nan 0.000 0.445 233 T N 4.508 118.572 114.554 -0.817 0.000 2.807 233 T HA 0.829 5.180 4.350 0.001 0.000 0.279 233 T C -0.130 173.821 174.700 -1.247 0.000 0.993 233 T CA -0.087 61.542 62.100 -0.786 0.000 0.970 233 T CB 1.291 69.949 68.868 -0.350 0.000 0.950 233 T HN 1.154 nan 8.240 nan 0.000 0.441 234 G N 1.740 110.038 108.800 -0.837 0.000 2.398 234 G HA2 0.354 4.314 3.960 0.001 0.000 0.251 234 G HA3 0.354 4.314 3.960 0.001 0.000 0.251 234 G C -0.453 174.457 174.900 0.017 0.000 1.277 234 G CA -0.263 44.570 45.100 -0.445 0.000 0.927 234 G HN 1.025 nan 8.290 nan 0.000 0.477 235 S N -0.465 115.359 115.700 0.207 0.000 2.579 235 S HA 0.415 4.885 4.470 0.001 0.000 0.275 235 S C 1.457 176.205 174.600 0.247 0.000 1.345 235 S CA 1.208 59.500 58.200 0.154 0.000 1.031 235 S CB 1.194 64.459 63.200 0.109 0.000 0.892 235 S HN 1.065 nan 8.310 nan 0.000 0.529 236 T N 2.284 116.947 114.554 0.180 0.000 2.788 236 T HA -0.082 4.269 4.350 0.001 0.000 0.268 236 T C 1.444 176.230 174.700 0.143 0.000 1.044 236 T CA 1.821 64.049 62.100 0.214 0.000 1.139 236 T CB -0.473 68.593 68.868 0.329 0.000 0.867 236 T HN 0.730 nan 8.240 nan 0.000 0.454 237 E N 0.894 121.162 120.200 0.113 0.000 2.051 237 E HA -0.061 4.290 4.350 0.001 0.000 0.192 237 E C 2.395 179.001 176.600 0.010 0.000 0.991 237 E CA 0.659 57.095 56.400 0.060 0.000 0.799 237 E CB -0.854 28.878 29.700 0.053 0.000 0.748 237 E HN 0.288 nan 8.360 nan 0.000 0.449 238 V N 0.487 120.405 119.914 0.007 0.000 2.307 238 V HA -0.146 3.974 4.120 0.001 0.000 0.245 238 V C 2.274 178.180 176.094 -0.313 0.000 1.045 238 V CA 1.894 64.113 62.300 -0.134 0.000 1.024 238 V CB -1.197 30.568 31.823 -0.096 0.000 0.651 238 V HN 0.418 nan 8.190 nan 0.000 0.449 239 G N 0.061 108.736 108.800 -0.208 0.000 2.469 239 G HA2 -0.295 3.666 3.960 0.001 0.000 0.219 239 G HA3 -0.295 3.666 3.960 0.001 0.000 0.219 239 G C 1.763 176.604 174.900 -0.099 0.000 1.150 239 G CA 1.043 46.045 45.100 -0.163 0.000 0.763 239 G HN 0.452 nan 8.290 nan 0.000 0.561 240 R N -0.308 120.168 120.500 -0.040 0.000 2.075 240 R HA 0.130 4.471 4.340 0.001 0.000 0.232 240 R C 2.662 178.928 176.300 -0.058 0.000 1.126 240 R CA 0.817 56.901 56.100 -0.027 0.000 0.963 240 R CB -0.425 29.873 30.300 -0.002 0.000 0.858 240 R HN 0.331 nan 8.270 nan 0.000 0.435 241 L N 0.490 121.662 121.223 -0.084 0.000 2.046 241 L HA -0.200 4.141 4.340 0.001 0.000 0.208 241 L C 2.308 179.111 176.870 -0.111 0.000 1.077 241 L CA 1.274 56.061 54.840 -0.088 0.000 0.747 241 L CB -0.448 41.556 42.059 -0.090 0.000 0.896 241 L HN 0.207 nan 8.230 nan 0.000 0.432 242 L N -1.098 120.018 121.223 -0.179 0.000 2.093 242 L HA -0.226 4.114 4.340 0.001 0.000 0.208 242 L C 2.631 179.442 176.870 -0.099 0.000 1.085 242 L CA 1.138 55.872 54.840 -0.176 0.000 0.755 242 L CB -0.302 41.567 42.059 -0.316 0.000 0.904 242 L HN 0.335 nan 8.230 nan 0.000 0.435 243 M N -0.446 119.106 119.600 -0.081 0.000 2.099 243 M HA -0.191 4.290 4.480 0.001 0.000 0.262 243 M C 2.394 178.673 176.300 -0.036 0.000 1.067 243 M CA 1.935 57.210 55.300 -0.043 0.000 1.124 243 M CB -0.080 32.505 32.600 -0.025 0.000 1.353 243 M HN 0.261 nan 8.290 nan 0.000 0.410 244 A N -0.040 122.756 122.820 -0.039 0.000 1.908 244 A HA -0.244 4.076 4.320 0.001 0.000 0.218 244 A C 1.897 179.463 177.584 -0.031 0.000 1.181 244 A CA 1.882 53.901 52.037 -0.031 0.000 0.627 244 A CB -0.832 18.150 19.000 -0.030 0.000 0.818 244 A HN 0.705 nan 8.150 nan 0.000 0.445 245 Q N -1.371 118.405 119.800 -0.040 0.000 2.224 245 Q HA -0.147 4.194 4.340 0.001 0.000 0.203 245 Q C 2.044 178.027 176.000 -0.028 0.000 0.970 245 Q CA 1.400 57.181 55.803 -0.036 0.000 0.865 245 Q CB -0.361 28.349 28.738 -0.046 0.000 0.922 245 Q HN 0.762 nan 8.270 nan 0.000 0.445 246 C N -0.280 119.003 119.300 -0.028 0.000 2.468 246 C HA 0.083 4.544 4.460 0.001 0.000 0.277 246 C C 2.671 177.652 174.990 -0.015 0.000 1.400 246 C CA 0.304 59.311 59.018 -0.019 0.000 1.770 246 C CB -0.943 26.787 27.740 -0.018 0.000 1.905 246 C HN 0.588 nan 8.230 nan 0.000 0.519 247 A N 2.130 124.941 122.820 -0.016 0.000 1.908 247 A HA -0.104 4.217 4.320 0.001 0.000 0.218 247 A C 0.193 177.771 177.584 -0.010 0.000 1.181 247 A CA 1.775 53.804 52.037 -0.013 0.000 0.627 247 A CB -1.793 17.199 19.000 -0.014 0.000 0.818 247 A HN 0.467 nan 8.150 nan 0.000 0.445 248 P HA -0.077 nan 4.420 nan 0.000 0.222 248 P C 0.997 178.293 177.300 -0.006 0.000 1.147 248 P CA 1.830 64.925 63.100 -0.008 0.000 0.790 248 P CB -0.222 31.473 31.700 -0.008 0.000 0.780 249 T N -4.086 110.465 114.554 -0.006 0.000 3.174 249 T HA 0.200 4.551 4.350 0.001 0.000 0.269 249 T C 0.627 175.325 174.700 -0.003 0.000 1.017 249 T CA -0.529 61.569 62.100 -0.003 0.000 0.899 249 T CB -0.690 68.176 68.868 -0.002 0.000 1.077 249 T HN -0.146 nan 8.240 nan 0.000 0.552 250 I N 0.766 121.333 120.570 -0.005 0.000 6.697 250 I HA -0.238 3.932 4.170 0.001 0.000 0.126 250 I C 0.243 176.356 176.117 -0.006 0.000 1.764 250 I CA 0.628 61.925 61.300 -0.005 0.000 2.245 250 I CB -2.287 35.711 38.000 -0.003 0.000 3.404 250 I HN 0.553 nan 8.210 nan 0.000 0.228 251 K N 1.921 122.317 120.400 -0.007 0.000 2.258 251 K HA 0.291 4.612 4.320 0.001 0.000 0.264 251 K C 0.951 177.543 176.600 -0.014 0.000 1.007 251 K CA -0.772 55.511 56.287 -0.007 0.000 0.941 251 K CB 1.000 33.496 32.500 -0.006 0.000 0.966 251 K HN 0.160 nan 8.250 nan 0.000 0.480 252 R N 1.599 122.086 120.500 -0.021 0.000 2.543 252 R HA 0.284 4.624 4.340 0.001 0.000 0.277 252 R C 0.018 176.292 176.300 -0.042 0.000 1.074 252 R CA -0.168 55.909 56.100 -0.039 0.000 1.076 252 R CB 0.151 30.413 30.300 -0.062 0.000 0.993 252 R HN 0.619 nan 8.270 nan 0.000 0.459 253 I N 0.209 120.753 120.570 -0.043 0.000 2.644 253 I HA 0.184 4.355 4.170 0.001 0.000 0.291 253 I C -1.058 175.044 176.117 -0.024 0.000 1.180 253 I CA -0.103 61.183 61.300 -0.023 0.000 1.040 253 I CB 2.154 40.152 38.000 -0.004 0.000 1.255 253 I HN 0.418 nan 8.210 nan 0.000 0.422 254 S N 7.318 123.012 115.700 -0.011 0.000 2.482 254 S HA 0.775 5.245 4.470 0.001 0.000 0.303 254 S C -0.964 173.684 174.600 0.080 0.000 1.091 254 S CA -0.564 57.643 58.200 0.012 0.000 1.057 254 S CB 1.530 64.719 63.200 -0.019 0.000 1.031 254 S HN 0.436 nan 8.310 nan 0.000 0.485 255 L N 2.401 123.679 121.223 0.093 0.000 2.436 255 L HA 0.563 4.904 4.340 0.001 0.000 0.268 255 L C -0.536 176.399 176.870 0.108 0.000 0.974 255 L CA -0.464 54.468 54.840 0.152 0.000 0.826 255 L CB 2.224 44.389 42.059 0.177 0.000 1.291 255 L HN 0.569 nan 8.230 nan 0.000 0.406 256 E N 3.469 123.716 120.200 0.077 0.000 2.186 256 E HA 0.603 4.954 4.350 0.001 0.000 0.255 256 E C -1.162 175.454 176.600 0.027 0.000 0.881 256 E CA -0.323 56.104 56.400 0.045 0.000 0.752 256 E CB 1.191 30.900 29.700 0.015 0.000 1.176 256 E HN 0.493 nan 8.360 nan 0.000 0.421 257 L N 1.892 123.159 121.223 0.073 0.000 2.798 257 L HA 0.675 5.016 4.340 0.001 0.000 0.230 257 L C 1.206 178.062 176.870 -0.024 0.000 1.868 257 L CA -1.110 53.780 54.840 0.083 0.000 2.126 257 L CB -0.101 42.067 42.059 0.182 0.000 2.569 257 L HN 0.518 nan 8.230 nan 0.000 0.592 258 G N -1.323 107.396 108.800 -0.136 0.000 2.667 258 G HA2 0.462 4.423 3.960 0.001 0.000 0.250 258 G HA3 0.462 4.423 3.960 0.001 0.000 0.250 258 G C -0.401 174.073 174.900 -0.710 0.000 1.212 258 G CA 0.411 45.170 45.100 -0.569 0.000 0.874 258 G HN 0.766 nan 8.290 nan 0.000 0.561 259 G N -1.150 107.236 108.800 -0.690 0.000 2.687 259 G HA2 0.446 4.406 3.960 0.001 0.000 0.291 259 G HA3 0.446 4.406 3.960 0.001 0.000 0.291 259 G C -1.259 173.554 174.900 -0.144 0.000 1.420 259 G CA -0.537 44.401 45.100 -0.270 0.000 0.796 259 G HN 0.849 nan 8.290 nan 0.000 0.485 260 N N -0.737 118.070 118.700 0.179 0.000 2.785 260 N HA 0.415 5.155 4.740 0.001 0.000 0.224 260 N C -0.211 175.460 175.510 0.268 0.000 1.448 260 N CA 0.000 53.195 53.050 0.241 0.000 0.748 260 N CB 0.765 39.471 38.487 0.365 0.000 1.385 260 N HN 0.802 nan 8.380 nan 0.000 0.538 261 A N 2.506 125.459 122.820 0.222 0.000 2.491 261 A HA 0.448 4.769 4.320 0.001 0.000 0.261 261 A C -2.244 175.458 177.584 0.195 0.000 1.101 261 A CA -0.657 51.502 52.037 0.203 0.000 0.772 261 A CB -0.144 19.004 19.000 0.247 0.000 1.043 261 A HN 0.435 nan 8.150 nan 0.000 0.501 262 P HA 0.381 nan 4.420 nan 0.000 0.288 262 P C -1.069 176.397 177.300 0.277 0.000 1.267 262 P CA -0.150 63.059 63.100 0.182 0.000 0.815 262 P CB 0.773 32.505 31.700 0.052 0.000 0.989 263 F N 4.009 124.083 119.950 0.208 0.000 2.460 263 F HA 0.531 5.059 4.527 0.001 0.000 0.341 263 F C -0.709 175.197 175.800 0.178 0.000 1.130 263 F CA -0.876 57.269 58.000 0.241 0.000 0.962 263 F CB 0.804 39.896 39.000 0.153 0.000 1.171 263 F HN 0.109 nan 8.300 nan 0.000 0.436 264 I N 7.184 127.759 120.570 0.009 0.000 2.382 264 I HA 0.364 4.535 4.170 0.001 0.000 0.286 264 I C -1.068 175.051 176.117 0.002 0.000 1.002 264 I CA -0.992 60.292 61.300 -0.026 0.000 1.135 264 I CB 1.713 39.584 38.000 -0.215 0.000 1.288 264 I HN 0.211 nan 8.210 nan 0.000 0.448 265 V N 6.920 126.849 119.914 0.025 0.000 2.334 265 V HA 0.371 4.492 4.120 0.001 0.000 0.281 265 V C -0.088 176.056 176.094 0.084 0.000 1.016 265 V CA -0.491 61.848 62.300 0.066 0.000 0.832 265 V CB 0.658 32.399 31.823 -0.137 0.000 0.999 265 V HN 0.381 nan 8.190 nan 0.000 0.439 266 F N 1.836 121.970 119.950 0.308 0.000 2.378 266 F HA 0.302 4.830 4.527 0.001 0.000 0.319 266 F C 1.685 177.577 175.800 0.154 0.000 1.155 266 F CA -0.254 57.910 58.000 0.274 0.000 1.157 266 F CB 0.534 39.697 39.000 0.272 0.000 1.252 266 F HN 0.442 nan 8.300 nan 0.000 0.550 267 D N 0.432 121.017 120.400 0.308 0.000 2.172 267 D HA -0.187 4.454 4.640 0.001 0.000 0.196 267 D C 1.004 177.415 176.300 0.184 0.000 0.999 267 D CA 1.724 55.831 54.000 0.179 0.000 0.856 267 D CB -0.350 40.535 40.800 0.141 0.000 0.934 267 D HN 0.525 nan 8.370 nan 0.000 0.453 268 D N -0.678 119.857 120.400 0.224 0.000 2.722 268 D HA 0.304 4.945 4.640 0.001 0.000 0.239 268 D C -0.096 176.331 176.300 0.212 0.000 1.249 268 D CA -0.415 53.691 54.000 0.178 0.000 0.830 268 D CB -0.365 40.517 40.800 0.138 0.000 1.025 268 D HN 0.006 nan 8.370 nan 0.000 0.486 269 A N 0.224 123.197 122.820 0.254 0.000 2.286 269 A HA 0.345 4.666 4.320 0.001 0.000 0.286 269 A C 0.100 177.815 177.584 0.218 0.000 1.097 269 A CA -0.683 51.527 52.037 0.288 0.000 0.821 269 A CB 0.561 19.767 19.000 0.344 0.000 1.076 269 A HN 0.154 nan 8.150 nan 0.000 0.490 270 D N 1.557 122.089 120.400 0.222 0.000 2.346 270 D HA 0.048 4.689 4.640 0.001 0.000 0.267 270 D C 0.765 177.165 176.300 0.167 0.000 1.320 270 D CA -0.149 53.954 54.000 0.172 0.000 0.951 270 D CB 0.413 41.308 40.800 0.159 0.000 1.079 270 D HN 0.325 nan 8.370 nan 0.000 0.509 271 L N 4.280 125.585 121.223 0.136 0.000 2.093 271 L HA -0.086 4.255 4.340 0.001 0.000 0.208 271 L C 1.579 178.499 176.870 0.084 0.000 1.085 271 L CA 1.520 56.444 54.840 0.141 0.000 0.755 271 L CB -0.183 41.962 42.059 0.144 0.000 0.904 271 L HN 0.357 nan 8.230 nan 0.000 0.435 272 D N -0.488 119.943 120.400 0.051 0.000 2.178 272 D HA -0.118 4.522 4.640 0.001 0.000 0.202 272 D C 2.151 178.458 176.300 0.011 0.000 0.974 272 D CA 1.334 55.339 54.000 0.009 0.000 0.841 272 D CB 0.026 40.832 40.800 0.010 0.000 0.953 272 D HN 0.455 nan 8.370 nan 0.000 0.478 273 A N 1.001 123.858 122.820 0.062 0.000 1.929 273 A HA 0.039 4.360 4.320 0.001 0.000 0.216 273 A C 2.315 179.879 177.584 -0.033 0.000 1.176 273 A CA 1.758 53.862 52.037 0.111 0.000 0.628 273 A CB -0.529 18.618 19.000 0.244 0.000 0.816 273 A HN 0.213 nan 8.150 nan 0.000 0.444 274 A N -0.359 122.319 122.820 -0.237 0.000 1.908 274 A HA -0.039 4.281 4.320 0.001 0.000 0.218 274 A C 2.216 179.751 177.584 -0.082 0.000 1.181 274 A CA 1.885 53.531 52.037 -0.651 0.000 0.627 274 A CB -0.933 17.924 19.000 -0.238 0.000 0.818 274 A HN 0.386 nan 8.150 nan 0.000 0.445 275 V N 0.528 120.414 119.914 -0.045 0.000 2.295 275 V HA -0.244 3.877 4.120 0.001 0.000 0.246 275 V C 2.205 178.213 176.094 -0.144 0.000 1.049 275 V CA 2.309 64.476 62.300 -0.221 0.000 1.024 275 V CB -0.871 30.737 31.823 -0.358 0.000 0.648 275 V HN 0.485 nan 8.190 nan 0.000 0.447 276 D N 0.790 121.145 120.400 -0.076 0.000 2.104 276 D HA -0.125 4.516 4.640 0.001 0.000 0.194 276 D C 2.229 178.533 176.300 0.006 0.000 0.994 276 D CA 1.710 55.693 54.000 -0.028 0.000 0.830 276 D CB -0.752 40.058 40.800 0.017 0.000 0.959 276 D HN 0.446 nan 8.370 nan 0.000 0.452 277 G N 0.601 109.446 108.800 0.075 0.000 2.440 277 G HA2 -0.206 3.755 3.960 0.001 0.000 0.218 277 G HA3 -0.206 3.755 3.960 0.001 0.000 0.218 277 G C 1.691 176.580 174.900 -0.019 0.000 1.154 277 G CA 1.300 46.533 45.100 0.221 0.000 0.767 277 G HN 0.408 nan 8.290 nan 0.000 0.552 278 A N 0.324 122.970 122.820 -0.289 0.000 1.930 278 A HA 0.073 4.393 4.320 0.001 0.000 0.217 278 A C 2.431 179.812 177.584 -0.339 0.000 1.175 278 A CA 1.786 53.367 52.037 -0.761 0.000 0.627 278 A CB -0.293 18.377 19.000 -0.549 0.000 0.815 278 A HN 0.296 nan 8.150 nan 0.000 0.443 279 M N 0.090 119.612 119.600 -0.131 0.000 2.117 279 M HA -0.127 4.354 4.480 0.001 0.000 0.262 279 M C 2.365 178.689 176.300 0.039 0.000 1.065 279 M CA 2.011 57.334 55.300 0.040 0.000 1.114 279 M CB -1.432 31.171 32.600 0.005 0.000 1.361 279 M HN 0.504 nan 8.290 nan 0.000 0.408 280 V N -1.622 118.277 119.914 -0.026 0.000 2.379 280 V HA -0.127 3.993 4.120 0.001 0.000 0.245 280 V C 2.307 178.361 176.094 -0.068 0.000 1.044 280 V CA 2.048 64.339 62.300 -0.016 0.000 1.036 280 V CB -1.627 30.197 31.823 0.002 0.000 0.664 280 V HN 0.514 nan 8.190 nan 0.000 0.453 281 S N 0.055 115.654 115.700 -0.169 0.000 2.470 281 S HA -0.023 4.448 4.470 0.001 0.000 0.225 281 S C 1.871 176.326 174.600 -0.241 0.000 1.006 281 S CA 1.038 59.098 58.200 -0.234 0.000 0.934 281 S CB -0.155 62.756 63.200 -0.481 0.000 0.778 281 S HN 0.593 nan 8.310 nan 0.000 0.517 282 K N 0.751 120.957 120.400 -0.324 0.000 2.099 282 K HA 0.234 4.555 4.320 0.001 0.000 0.203 282 K C 1.127 177.438 176.600 -0.482 0.000 1.047 282 K CA 0.971 56.971 56.287 -0.480 0.000 0.963 282 K CB -0.469 31.570 32.500 -0.767 0.000 0.759 282 K HN 0.440 nan 8.250 nan 0.000 0.451 283 Y N 0.821 121.072 120.300 -0.081 0.000 2.478 283 Y HA 0.303 4.854 4.550 0.001 0.000 0.261 283 Y C 0.245 176.127 175.900 -0.029 0.000 1.127 283 Y CA -0.204 57.868 58.100 -0.047 0.000 1.288 283 Y CB 0.212 38.645 38.460 -0.045 0.000 1.084 283 Y HN -0.224 nan 8.280 nan 0.000 0.530 284 R N 1.953 122.498 120.500 0.074 0.000 2.585 284 R HA -0.109 4.231 4.340 0.001 0.000 0.275 284 R C 0.452 176.773 176.300 0.035 0.000 1.018 284 R CA 0.447 56.582 56.100 0.059 0.000 1.072 284 R CB -0.010 30.322 30.300 0.053 0.000 0.953 284 R HN 0.266 nan 8.270 nan 0.000 0.419 285 N N 1.631 120.348 118.700 0.030 0.000 2.725 285 N HA -0.281 4.460 4.740 0.001 0.000 0.249 285 N C -0.225 175.287 175.510 0.003 0.000 1.103 285 N CA 1.174 54.210 53.050 -0.024 0.000 0.707 285 N CB -0.863 37.536 38.487 -0.146 0.000 1.043 285 N HN 0.852 nan 8.380 nan 0.000 0.553 286 A N -1.845 121.009 122.820 0.057 0.000 2.799 286 A HA 0.067 4.388 4.320 0.001 0.000 0.287 286 A C 2.062 179.671 177.584 0.041 0.000 1.484 286 A CA 1.839 53.935 52.037 0.099 0.000 0.813 286 A CB -1.928 17.134 19.000 0.104 0.000 1.009 286 A HN 2.166 nan 8.150 nan 0.000 0.545 287 G N -2.305 106.468 108.800 -0.045 0.000 2.153 287 G HA2 -0.283 3.677 3.960 0.001 0.000 0.252 287 G HA3 -0.283 3.677 3.960 0.001 0.000 0.252 287 G C 0.064 174.790 174.900 -0.290 0.000 0.994 287 G CA 0.809 45.813 45.100 -0.161 0.000 0.698 287 G HN 1.384 nan 8.290 nan 0.000 0.521 288 Q N 0.869 120.512 119.800 -0.262 0.000 3.135 288 Q HA 0.434 4.775 4.340 0.001 0.000 0.344 288 Q C 0.474 176.078 176.000 -0.659 0.000 1.321 288 Q CA 0.590 56.152 55.803 -0.402 0.000 1.050 288 Q CB 0.457 29.293 28.738 0.163 0.000 1.498 288 Q HN 0.644 nan 8.270 nan 0.000 0.503 289 T N -4.383 109.625 114.554 -0.909 0.000 2.889 289 T HA 0.190 4.541 4.350 0.001 0.000 0.315 289 T C 0.395 174.834 174.700 -0.434 0.000 1.291 289 T CA -0.700 61.114 62.100 -0.476 0.000 1.028 289 T CB 1.108 69.968 68.868 -0.013 0.000 1.235 289 T HN 0.276 nan 8.240 nan 0.000 0.491 290 C N 1.938 121.210 119.300 -0.046 0.000 2.500 290 C HA 0.123 4.584 4.460 0.001 0.000 0.273 290 C C 2.553 177.577 174.990 0.055 0.000 1.428 290 C CA 0.588 59.641 59.018 0.058 0.000 1.766 290 C CB -1.346 26.463 27.740 0.115 0.000 1.817 290 C HN 0.817 nan 8.230 nan 0.000 0.543 291 V N -2.131 117.832 119.914 0.082 0.000 3.623 291 V HA 0.173 4.293 4.120 0.001 0.000 0.271 291 V C 0.891 177.104 176.094 0.199 0.000 1.248 291 V CA -0.192 62.205 62.300 0.161 0.000 1.156 291 V CB -1.894 30.052 31.823 0.205 0.000 0.870 291 V HN 0.505 nan 8.190 nan 0.000 0.453 292 C N 2.396 121.725 119.300 0.048 0.000 2.676 292 C HA 0.614 5.075 4.460 0.001 0.000 0.416 292 C C 1.428 176.461 174.990 0.071 0.000 1.299 292 C CA -0.072 58.944 59.018 -0.003 0.000 2.048 292 C CB -0.008 27.642 27.740 -0.149 0.000 2.713 292 C HN 0.776 nan 8.230 nan 0.000 0.624 293 A N 2.917 125.751 122.820 0.023 0.000 2.522 293 A HA 0.084 4.404 4.320 0.001 0.000 0.256 293 A C 0.954 178.558 177.584 0.034 0.000 1.086 293 A CA 0.223 52.310 52.037 0.084 0.000 0.763 293 A CB -0.168 18.780 19.000 -0.087 0.000 1.024 293 A HN 0.981 nan 8.150 nan 0.000 0.502 294 N N 1.495 120.261 118.700 0.111 0.000 2.432 294 N HA 0.054 4.794 4.740 0.001 0.000 0.174 294 N C 0.151 175.742 175.510 0.135 0.000 1.037 294 N CA 0.647 53.764 53.050 0.112 0.000 0.892 294 N CB 0.287 38.866 38.487 0.153 0.000 1.049 294 N HN 0.693 nan 8.380 nan 0.000 0.442 295 R N 0.355 120.922 120.500 0.112 0.000 2.483 295 R HA 0.407 4.748 4.340 0.001 0.000 0.303 295 R C -1.183 175.090 176.300 -0.045 0.000 0.987 295 R CA -0.467 55.633 56.100 -0.001 0.000 0.881 295 R CB 1.875 31.992 30.300 -0.306 0.000 1.177 295 R HN 0.082 nan 8.270 nan 0.000 0.451 296 I N 3.928 124.514 120.570 0.026 0.000 2.306 296 I HA 0.241 4.412 4.170 0.001 0.000 0.288 296 I C -0.697 175.425 176.117 0.009 0.000 1.036 296 I CA -0.597 60.754 61.300 0.084 0.000 1.221 296 I CB 0.498 38.542 38.000 0.074 0.000 1.385 296 I HN 0.414 nan 8.210 nan 0.000 0.472 297 Y N 5.621 126.002 120.300 0.135 0.000 2.341 297 Y HA 0.492 5.043 4.550 0.001 0.000 0.340 297 Y C 0.039 176.076 175.900 0.230 0.000 0.997 297 Y CA -0.679 57.524 58.100 0.171 0.000 1.149 297 Y CB 1.314 39.702 38.460 -0.120 0.000 1.171 297 Y HN 0.187 nan 8.280 nan 0.000 0.494 298 V N 3.967 124.133 119.914 0.419 0.000 2.487 298 V HA 0.268 4.388 4.120 0.001 0.000 0.298 298 V C -0.250 175.841 176.094 -0.003 0.000 1.028 298 V CA -1.321 61.055 62.300 0.127 0.000 0.860 298 V CB 1.575 33.276 31.823 -0.203 0.000 0.991 298 V HN 0.689 nan 8.190 nan 0.000 0.427 299 Q N 2.864 122.413 119.800 -0.418 0.000 2.364 299 Q HA 0.166 4.506 4.340 0.001 0.000 0.267 299 Q C 1.378 177.188 176.000 -0.318 0.000 0.999 299 Q CA 0.005 55.228 55.803 -0.968 0.000 0.886 299 Q CB 0.789 29.090 28.738 -0.729 0.000 1.243 299 Q HN 0.649 nan 8.270 nan 0.000 0.415 300 R N 2.672 122.994 120.500 -0.296 0.000 2.105 300 R HA -0.160 4.181 4.340 0.001 0.000 0.239 300 R C 1.636 177.932 176.300 -0.006 0.000 1.135 300 R CA 1.758 57.798 56.100 -0.101 0.000 0.967 300 R CB -0.491 29.735 30.300 -0.124 0.000 0.861 300 R HN 0.909 nan 8.270 nan 0.000 0.442 301 G N -0.364 108.421 108.800 -0.025 0.000 2.509 301 G HA2 -0.151 3.810 3.960 0.001 0.000 0.218 301 G HA3 -0.151 3.810 3.960 0.001 0.000 0.218 301 G C 1.069 176.006 174.900 0.060 0.000 1.124 301 G CA 0.955 46.068 45.100 0.022 0.000 0.776 301 G HN 0.374 nan 8.290 nan 0.000 0.547 302 V N -3.610 116.348 119.914 0.073 0.000 3.380 302 V HA 0.379 4.500 4.120 0.001 0.000 0.307 302 V C 1.708 177.895 176.094 0.154 0.000 1.434 302 V CA -0.390 61.975 62.300 0.109 0.000 1.075 302 V CB -0.791 31.097 31.823 0.108 0.000 0.954 302 V HN 0.215 nan 8.190 nan 0.000 0.444 303 Y N 2.433 122.752 120.300 0.033 0.000 2.070 303 Y HA -0.222 4.329 4.550 0.001 0.000 0.280 303 Y C 2.277 178.246 175.900 0.115 0.000 1.148 303 Y CA 2.624 60.760 58.100 0.060 0.000 1.125 303 Y CB -0.008 38.462 38.460 0.017 0.000 0.975 303 Y HN 0.301 nan 8.280 nan 0.000 0.492 304 D N -0.100 120.479 120.400 0.298 0.000 2.117 304 D HA -0.175 4.466 4.640 0.001 0.000 0.197 304 D C 2.035 178.393 176.300 0.096 0.000 0.987 304 D CA 1.516 55.635 54.000 0.197 0.000 0.829 304 D CB -0.332 40.566 40.800 0.163 0.000 0.961 304 D HN 0.348 nan 8.370 nan 0.000 0.460 305 K N -0.230 120.230 120.400 0.099 0.000 2.097 305 K HA -0.116 4.204 4.320 0.001 0.000 0.205 305 K C 2.083 178.717 176.600 0.057 0.000 1.050 305 K CA 0.530 56.856 56.287 0.066 0.000 0.938 305 K CB -0.260 32.284 32.500 0.073 0.000 0.718 305 K HN 0.037 nan 8.250 nan 0.000 0.442 306 F N 1.066 120.980 119.950 -0.061 0.000 2.095 306 F HA -0.201 4.326 4.527 0.001 0.000 0.298 306 F C 1.976 177.697 175.800 -0.131 0.000 1.104 306 F CA 1.708 59.652 58.000 -0.093 0.000 1.232 306 F CB -0.420 38.519 39.000 -0.102 0.000 0.987 306 F HN 0.094 nan 8.300 nan 0.000 0.475 307 A N 0.224 123.051 122.820 0.012 0.000 1.908 307 A HA -0.280 4.041 4.320 0.001 0.000 0.218 307 A C 2.216 179.725 177.584 -0.125 0.000 1.181 307 A CA 1.928 53.913 52.037 -0.086 0.000 0.627 307 A CB -1.150 17.791 19.000 -0.099 0.000 0.818 307 A HN 0.673 nan 8.150 nan 0.000 0.445 308 E N 0.109 120.259 120.200 -0.083 0.000 2.051 308 E HA -0.243 4.108 4.350 0.001 0.000 0.192 308 E C 1.897 178.422 176.600 -0.125 0.000 0.991 308 E CA 1.487 57.841 56.400 -0.077 0.000 0.799 308 E CB -0.249 29.430 29.700 -0.034 0.000 0.748 308 E HN 0.607 nan 8.360 nan 0.000 0.449 309 K N 0.134 120.433 120.400 -0.169 0.000 2.097 309 K HA -0.155 4.165 4.320 0.001 0.000 0.206 309 K C 2.306 178.739 176.600 -0.278 0.000 1.049 309 K CA 1.241 57.403 56.287 -0.208 0.000 0.933 309 K CB -0.204 32.158 32.500 -0.231 0.000 0.717 309 K HN 0.155 nan 8.250 nan 0.000 0.442 310 L N 0.994 121.976 121.223 -0.402 0.000 2.027 310 L HA -0.099 4.242 4.340 0.001 0.000 0.206 310 L C 2.261 179.007 176.870 -0.206 0.000 1.074 310 L CA 1.650 56.266 54.840 -0.375 0.000 0.745 310 L CB -0.593 41.178 42.059 -0.479 0.000 0.898 310 L HN 0.119 nan 8.230 nan 0.000 0.433 311 A N -0.409 122.316 122.820 -0.159 0.000 1.948 311 A HA -0.223 4.097 4.320 0.001 0.000 0.220 311 A C 2.451 179.965 177.584 -0.116 0.000 1.177 311 A CA 2.030 54.000 52.037 -0.112 0.000 0.636 311 A CB -1.221 17.732 19.000 -0.079 0.000 0.815 311 A HN 0.583 nan 8.150 nan 0.000 0.449 312 A N -0.412 122.336 122.820 -0.119 0.000 1.908 312 A HA -0.165 4.155 4.320 0.001 0.000 0.218 312 A C 2.105 179.618 177.584 -0.119 0.000 1.181 312 A CA 1.856 53.829 52.037 -0.106 0.000 0.627 312 A CB -0.340 18.603 19.000 -0.096 0.000 0.818 312 A HN 0.387 nan 8.150 nan 0.000 0.445 313 K N -0.321 119.994 120.400 -0.142 0.000 2.057 313 K HA -0.013 4.307 4.320 0.001 0.000 0.206 313 K C 1.980 178.470 176.600 -0.183 0.000 1.050 313 K CA 1.225 57.424 56.287 -0.147 0.000 0.935 313 K CB -0.923 31.486 32.500 -0.152 0.000 0.715 313 K HN 0.349 nan 8.250 nan 0.000 0.439 314 V N 1.930 121.717 119.914 -0.211 0.000 2.427 314 V HA -0.195 3.926 4.120 0.001 0.000 0.248 314 V C 2.518 178.480 176.094 -0.221 0.000 1.051 314 V CA 1.525 63.648 62.300 -0.295 0.000 1.048 314 V CB -0.393 31.264 31.823 -0.277 0.000 0.666 314 V HN 0.351 nan 8.190 nan 0.000 0.456 315 K N 0.205 120.512 120.400 -0.154 0.000 2.147 315 K HA -0.207 4.114 4.320 0.001 0.000 0.205 315 K C 1.881 178.412 176.600 -0.115 0.000 1.049 315 K CA 1.592 57.806 56.287 -0.121 0.000 0.936 315 K CB -0.067 32.376 32.500 -0.095 0.000 0.722 315 K HN 0.577 nan 8.250 nan 0.000 0.446 316 E N 0.418 120.547 120.200 -0.117 0.000 2.478 316 E HA -0.031 4.320 4.350 0.001 0.000 0.198 316 E C -0.196 176.339 176.600 -0.108 0.000 1.046 316 E CA -0.018 56.321 56.400 -0.101 0.000 0.870 316 E CB 0.076 29.721 29.700 -0.092 0.000 0.818 316 E HN 0.260 nan 8.360 nan 0.000 0.527 317 L N 2.160 123.299 121.223 -0.141 0.000 2.361 317 L HA 0.105 4.446 4.340 0.001 0.000 0.278 317 L C 0.371 177.182 176.870 -0.099 0.000 1.113 317 L CA -0.024 54.734 54.840 -0.137 0.000 0.849 317 L CB 0.378 42.310 42.059 -0.211 0.000 1.155 317 L HN -0.097 nan 8.230 nan 0.000 0.452 318 K N 3.344 123.701 120.400 -0.071 0.000 2.276 318 K HA 0.420 4.740 4.320 0.001 0.000 0.285 318 K C -1.000 175.576 176.600 -0.039 0.000 1.062 318 K CA -0.554 55.697 56.287 -0.059 0.000 0.918 318 K CB 1.057 33.527 32.500 -0.050 0.000 1.055 318 K HN 0.337 nan 8.250 nan 0.000 0.477 319 V N 3.579 123.465 119.914 -0.047 0.000 2.427 319 V HA 0.733 4.853 4.120 0.001 0.000 0.286 319 V C 0.652 176.684 176.094 -0.104 0.000 1.034 319 V CA -0.222 62.071 62.300 -0.012 0.000 0.893 319 V CB 0.988 32.813 31.823 0.003 0.000 0.982 319 V HN 1.073 nan 8.190 nan 0.000 0.452 320 G N 3.349 112.122 108.800 -0.044 0.000 2.348 320 G HA2 0.146 4.107 3.960 0.001 0.000 0.296 320 G HA3 0.146 4.107 3.960 0.001 0.000 0.296 320 G C -1.197 173.780 174.900 0.127 0.000 1.258 320 G CA -0.794 44.179 45.100 -0.211 0.000 0.868 320 G HN 0.571 nan 8.290 nan 0.000 0.488 321 N N 0.676 119.424 118.700 0.080 0.000 2.483 321 N HA 0.196 4.937 4.740 0.001 0.000 0.264 321 N C 1.650 177.237 175.510 0.128 0.000 1.197 321 N CA 0.836 54.010 53.050 0.207 0.000 0.927 321 N CB 1.349 39.907 38.487 0.118 0.000 1.065 321 N HN 0.798 nan 8.380 nan 0.000 0.461 322 G N 1.782 110.660 108.800 0.130 0.000 2.479 322 G HA2 -0.251 3.710 3.960 0.001 0.000 0.220 322 G HA3 -0.251 3.710 3.960 0.001 0.000 0.220 322 G C 1.329 176.261 174.900 0.054 0.000 1.115 322 G CA 1.430 46.579 45.100 0.082 0.000 0.757 322 G HN 0.743 nan 8.290 nan 0.000 0.560 323 T N -1.692 112.890 114.554 0.048 0.000 3.088 323 T HA 0.146 4.497 4.350 0.001 0.000 0.259 323 T C 0.852 175.565 174.700 0.022 0.000 1.122 323 T CA 0.373 62.492 62.100 0.032 0.000 1.095 323 T CB 0.223 69.108 68.868 0.028 0.000 0.930 323 T HN 0.235 nan 8.240 nan 0.000 0.508 324 E N 3.189 123.402 120.200 0.022 0.000 2.290 324 E HA 0.329 4.680 4.350 0.001 0.000 0.277 324 E C -2.689 173.914 176.600 0.004 0.000 1.035 324 E CA -2.679 53.725 56.400 0.007 0.000 0.873 324 E CB 0.499 30.197 29.700 -0.004 0.000 1.029 324 E HN 0.164 nan 8.360 nan 0.000 0.419 325 P HA 0.114 nan 4.420 nan 0.000 0.266 325 P C 0.522 177.817 177.300 -0.007 0.000 1.195 325 P CA 1.065 64.163 63.100 -0.002 0.000 0.768 325 P CB 0.818 32.515 31.700 -0.005 0.000 0.838 326 G N 0.981 109.777 108.800 -0.007 0.000 2.284 326 G HA2 -0.253 3.708 3.960 0.001 0.000 0.247 326 G HA3 -0.253 3.708 3.960 0.001 0.000 0.247 326 G C 0.196 175.088 174.900 -0.012 0.000 1.012 326 G CA -0.028 45.064 45.100 -0.013 0.000 0.618 326 G HN 0.567 nan 8.290 nan 0.000 0.521 327 V N 2.028 121.939 119.914 -0.004 0.000 2.529 327 V HA 0.320 4.440 4.120 0.001 0.000 0.292 327 V C 1.777 177.880 176.094 0.016 0.000 1.028 327 V CA 0.883 63.186 62.300 0.005 0.000 1.074 327 V CB 1.488 33.324 31.823 0.023 0.000 0.958 327 V HN 1.118 nan 8.190 nan 0.000 0.481 328 V N 3.595 123.516 119.914 0.013 0.000 3.556 328 V HA 0.473 4.594 4.120 0.001 0.000 0.287 328 V C 0.326 176.444 176.094 0.040 0.000 1.422 328 V CA 0.184 62.495 62.300 0.019 0.000 1.038 328 V CB 0.550 32.371 31.823 -0.003 0.000 0.850 328 V HN 0.547 nan 8.190 nan 0.000 0.437 329 I N 2.007 122.611 120.570 0.057 0.000 2.468 329 I HA 0.713 4.883 4.170 0.001 0.000 0.285 329 I C 0.723 176.936 176.117 0.160 0.000 1.039 329 I CA 0.027 61.386 61.300 0.097 0.000 1.074 329 I CB 1.015 39.071 38.000 0.093 0.000 1.228 329 I HN 0.199 nan 8.210 nan 0.000 0.436 330 G N 7.733 116.624 108.800 0.151 0.000 2.510 330 G HA2 0.627 4.587 3.960 0.001 0.000 0.280 330 G HA3 0.627 4.587 3.960 0.001 0.000 0.280 330 G C -2.680 172.281 174.900 0.102 0.000 1.386 330 G CA -0.859 44.355 45.100 0.190 0.000 1.047 330 G HN 0.353 nan 8.290 nan 0.000 0.527 331 P HA 0.213 nan 4.420 nan 0.000 0.276 331 P C -0.150 176.992 177.300 -0.264 0.000 1.252 331 P CA -0.286 62.421 63.100 -0.656 0.000 0.802 331 P CB 0.983 31.963 31.700 -1.199 0.000 1.035 332 M N 1.043 120.525 119.600 -0.198 0.000 2.198 332 M HA 0.062 4.542 4.480 0.001 0.000 0.315 332 M C 1.703 177.864 176.300 -0.231 0.000 1.134 332 M CA -0.347 54.872 55.300 -0.135 0.000 1.171 332 M CB 0.198 32.748 32.600 -0.084 0.000 1.413 332 M HN 0.243 nan 8.290 nan 0.000 0.467 333 I N 0.471 120.864 120.570 -0.295 0.000 2.315 333 I HA -0.152 4.019 4.170 0.001 0.000 0.248 333 I C 0.769 176.646 176.117 -0.401 0.000 1.117 333 I CA 1.585 62.594 61.300 -0.485 0.000 1.404 333 I CB 0.039 37.367 38.000 -1.119 0.000 1.071 333 I HN 0.714 nan 8.210 nan 0.000 0.419 334 E N -1.700 118.311 120.200 -0.315 0.000 2.437 334 E HA 0.137 4.487 4.350 0.001 0.000 0.280 334 E C 0.253 176.755 176.600 -0.163 0.000 1.044 334 E CA -0.592 55.669 56.400 -0.232 0.000 0.826 334 E CB 0.560 30.113 29.700 -0.245 0.000 1.358 334 E HN 0.060 nan 8.360 nan 0.000 0.459 335 E N 0.720 120.846 120.200 -0.122 0.000 2.110 335 E HA -0.203 4.148 4.350 0.001 0.000 0.193 335 E C 1.799 178.347 176.600 -0.087 0.000 0.988 335 E CA 1.807 58.155 56.400 -0.087 0.000 0.804 335 E CB 0.069 29.733 29.700 -0.060 0.000 0.745 335 E HN 0.523 nan 8.360 nan 0.000 0.458 336 K N -0.019 120.328 120.400 -0.089 0.000 2.211 336 K HA -0.034 4.286 4.320 0.001 0.000 0.203 336 K C 2.033 178.577 176.600 -0.093 0.000 1.050 336 K CA 1.113 57.354 56.287 -0.077 0.000 0.945 336 K CB -0.161 32.302 32.500 -0.062 0.000 0.732 336 K HN 0.054 nan 8.250 nan 0.000 0.451 337 A N 2.153 124.909 122.820 -0.107 0.000 1.902 337 A HA -0.088 4.233 4.320 0.001 0.000 0.217 337 A C 2.178 179.659 177.584 -0.172 0.000 1.181 337 A CA 1.398 53.373 52.037 -0.103 0.000 0.623 337 A CB -0.582 18.374 19.000 -0.073 0.000 0.818 337 A HN 0.346 nan 8.150 nan 0.000 0.443 338 I N -0.330 120.122 120.570 -0.197 0.000 2.286 338 I HA -0.209 3.962 4.170 0.001 0.000 0.248 338 I C 2.452 178.405 176.117 -0.273 0.000 1.115 338 I CA 1.703 62.816 61.300 -0.313 0.000 1.392 338 I CB -0.647 37.243 38.000 -0.183 0.000 1.065 338 I HN 0.279 nan 8.210 nan 0.000 0.418 339 T N 0.343 114.807 114.554 -0.151 0.000 2.788 339 T HA -0.227 4.123 4.350 0.001 0.000 0.268 339 T C 1.912 176.541 174.700 -0.119 0.000 1.044 339 T CA 1.302 63.343 62.100 -0.099 0.000 1.139 339 T CB -0.176 68.660 68.868 -0.055 0.000 0.867 339 T HN 0.289 nan 8.240 nan 0.000 0.454 340 K N 0.738 121.044 120.400 -0.157 0.000 2.026 340 K HA -0.092 4.228 4.320 0.001 0.000 0.208 340 K C 2.201 178.596 176.600 -0.341 0.000 1.048 340 K CA 1.077 57.236 56.287 -0.213 0.000 0.929 340 K CB -0.301 32.074 32.500 -0.209 0.000 0.713 340 K HN 0.143 nan 8.250 nan 0.000 0.439 341 V N 1.491 121.197 119.914 -0.346 0.000 2.295 341 V HA -0.261 3.860 4.120 0.001 0.000 0.246 341 V C 2.075 178.078 176.094 -0.151 0.000 1.049 341 V CA 1.923 64.026 62.300 -0.329 0.000 1.024 341 V CB -0.435 31.063 31.823 -0.541 0.000 0.648 341 V HN 0.333 nan 8.190 nan 0.000 0.447 342 K N 0.381 120.693 120.400 -0.148 0.000 2.097 342 K HA -0.111 4.209 4.320 0.001 0.000 0.206 342 K C 2.301 178.937 176.600 0.060 0.000 1.049 342 K CA 1.414 57.719 56.287 0.031 0.000 0.933 342 K CB -0.450 32.081 32.500 0.051 0.000 0.717 342 K HN 0.484 nan 8.250 nan 0.000 0.442 343 A N 0.959 123.798 122.820 0.031 0.000 1.902 343 A HA -0.200 4.120 4.320 0.001 0.000 0.217 343 A C 1.757 179.463 177.584 0.203 0.000 1.181 343 A CA 1.402 53.500 52.037 0.102 0.000 0.623 343 A CB -0.760 18.300 19.000 0.100 0.000 0.818 343 A HN 0.376 nan 8.150 nan 0.000 0.443 344 H N -0.995 118.095 119.070 0.033 0.000 2.389 344 H HA 0.002 4.559 4.556 0.001 0.000 0.299 344 H C 2.037 177.390 175.328 0.043 0.000 1.081 344 H CA 1.105 57.178 56.048 0.043 0.000 1.345 344 H CB -0.040 29.751 29.762 0.049 0.000 1.393 344 H HN 0.443 nan 8.280 nan 0.000 0.520 345 I N 0.931 121.616 120.570 0.193 0.000 2.142 345 I HA -0.226 3.945 4.170 0.001 0.000 0.240 345 I C 2.338 178.513 176.117 0.096 0.000 1.078 345 I CA 1.081 62.462 61.300 0.134 0.000 1.343 345 I CB -0.083 38.013 38.000 0.160 0.000 1.046 345 I HN 0.235 nan 8.210 nan 0.000 0.405 346 E N 0.491 120.749 120.200 0.096 0.000 2.072 346 E HA -0.257 4.093 4.350 0.001 0.000 0.191 346 E C 1.664 178.297 176.600 0.055 0.000 0.985 346 E CA 1.470 57.912 56.400 0.070 0.000 0.801 346 E CB -0.466 29.274 29.700 0.067 0.000 0.750 346 E HN 0.504 nan 8.360 nan 0.000 0.452 347 D N 0.678 121.116 120.400 0.062 0.000 2.104 347 D HA -0.150 4.491 4.640 0.001 0.000 0.194 347 D C 1.877 178.188 176.300 0.018 0.000 0.994 347 D CA 1.929 55.953 54.000 0.040 0.000 0.830 347 D CB -0.014 40.809 40.800 0.038 0.000 0.959 347 D HN 0.116 nan 8.370 nan 0.000 0.452 348 A N -0.228 122.600 122.820 0.014 0.000 1.873 348 A HA -0.075 4.246 4.320 0.001 0.000 0.215 348 A C 2.528 180.108 177.584 -0.008 0.000 1.186 348 A CA 1.588 53.616 52.037 -0.016 0.000 0.616 348 A CB -0.829 18.153 19.000 -0.030 0.000 0.823 348 A HN 0.225 nan 8.150 nan 0.000 0.442 349 V N 1.086 121.008 119.914 0.013 0.000 2.358 349 V HA -0.231 3.890 4.120 0.001 0.000 0.246 349 V C 2.979 179.081 176.094 0.012 0.000 1.047 349 V CA 2.308 64.617 62.300 0.014 0.000 1.035 349 V CB -0.934 30.904 31.823 0.026 0.000 0.658 349 V HN 0.818 nan 8.190 nan 0.000 0.452 350 S N 0.162 115.872 115.700 0.017 0.000 2.419 350 S HA -0.203 4.268 4.470 0.001 0.000 0.233 350 S C 1.686 176.291 174.600 0.009 0.000 1.016 350 S CA 1.318 59.527 58.200 0.015 0.000 0.974 350 S CB -0.395 62.817 63.200 0.020 0.000 0.786 350 S HN 0.636 nan 8.310 nan 0.000 0.492 351 K N 0.583 120.985 120.400 0.003 0.000 2.410 351 K HA 0.372 4.692 4.320 0.001 0.000 0.200 351 K C 1.070 177.665 176.600 -0.008 0.000 1.023 351 K CA 0.353 56.639 56.287 -0.002 0.000 1.149 351 K CB 0.239 32.736 32.500 -0.005 0.000 0.859 351 K HN 0.540 nan 8.250 nan 0.000 0.514 352 G N 0.303 109.099 108.800 -0.007 0.000 2.201 352 G HA2 -0.245 3.716 3.960 0.001 0.000 0.212 352 G HA3 -0.245 3.716 3.960 0.001 0.000 0.212 352 G C 0.292 175.184 174.900 -0.014 0.000 0.994 352 G CA -0.163 44.932 45.100 -0.009 0.000 0.644 352 G HN 0.428 nan 8.290 nan 0.000 0.508 353 A N 0.096 122.902 122.820 -0.022 0.000 2.366 353 A HA 0.637 4.958 4.320 0.001 0.000 0.250 353 A C 0.412 177.996 177.584 0.000 0.000 1.099 353 A CA 0.388 52.411 52.037 -0.023 0.000 0.794 353 A CB 0.439 19.411 19.000 -0.047 0.000 1.056 353 A HN 0.219 nan 8.150 nan 0.000 0.499 354 K N 0.445 120.853 120.400 0.012 0.000 2.345 354 K HA 0.391 4.711 4.320 0.001 0.000 0.255 354 K C -1.589 175.027 176.600 0.028 0.000 0.934 354 K CA -0.650 55.650 56.287 0.022 0.000 0.801 354 K CB 1.864 34.381 32.500 0.028 0.000 1.137 354 K HN 0.498 nan 8.250 nan 0.000 0.424 355 L N 5.558 126.798 121.223 0.028 0.000 2.282 355 L HA 0.263 4.603 4.340 0.001 0.000 0.287 355 L C 0.887 177.771 176.870 0.023 0.000 1.075 355 L CA 0.136 54.997 54.840 0.033 0.000 0.839 355 L CB -0.050 42.033 42.059 0.040 0.000 1.219 355 L HN 0.712 nan 8.230 nan 0.000 0.434 356 I N 0.840 121.424 120.570 0.023 0.000 3.427 356 I HA 0.263 4.434 4.170 0.001 0.000 0.288 356 I C 0.527 176.643 176.117 -0.002 0.000 1.249 356 I CA 0.240 61.548 61.300 0.013 0.000 1.421 356 I CB 0.113 38.123 38.000 0.017 0.000 1.086 356 I HN 0.610 nan 8.210 nan 0.000 0.448 357 T N 0.045 114.598 114.554 -0.001 0.000 3.047 357 T HA 0.539 4.890 4.350 0.001 0.000 0.340 357 T C 0.001 174.689 174.700 -0.021 0.000 1.421 357 T CA 0.333 62.421 62.100 -0.021 0.000 1.090 357 T CB 1.056 69.903 68.868 -0.034 0.000 1.292 357 T HN 0.815 nan 8.240 nan 0.000 0.480 358 G N 2.580 111.348 108.800 -0.052 0.000 2.566 358 G HA2 0.230 4.191 3.960 0.001 0.000 0.280 358 G HA3 0.230 4.191 3.960 0.001 0.000 0.280 358 G C 1.013 175.853 174.900 -0.100 0.000 1.225 358 G CA 1.084 46.131 45.100 -0.088 0.000 0.966 358 G HN 2.481 nan 8.290 nan 0.000 0.560 359 G N -2.558 106.152 108.800 -0.151 0.000 2.225 359 G HA2 0.441 4.402 3.960 0.001 0.000 0.264 359 G HA3 0.441 4.402 3.960 0.001 0.000 0.264 359 G C 0.351 175.030 174.900 -0.368 0.000 1.060 359 G CA 1.791 46.823 45.100 -0.113 0.000 0.833 359 G HN 2.432 nan 8.290 nan 0.000 0.498 360 K N 0.266 120.240 120.400 -0.709 0.000 2.375 360 K HA 0.782 5.103 4.320 0.001 0.000 0.249 360 K C 0.250 176.420 176.600 -0.715 0.000 0.942 360 K CA -0.408 55.577 56.287 -0.504 0.000 0.806 360 K CB 1.019 33.379 32.500 -0.233 0.000 1.227 360 K HN 0.477 nan 8.250 nan 0.000 0.430 361 E N 1.487 121.541 120.200 -0.243 0.000 2.480 361 E HA 0.051 4.401 4.350 0.001 0.000 0.258 361 E C 0.054 176.636 176.600 -0.031 0.000 0.984 361 E CA 0.103 56.511 56.400 0.013 0.000 0.930 361 E CB 0.422 30.209 29.700 0.145 0.000 0.936 361 E HN 0.522 nan 8.360 nan 0.000 0.466 362 L N 2.160 123.400 121.223 0.028 0.000 2.640 362 L HA 0.245 4.586 4.340 0.001 0.000 0.230 362 L C 0.745 177.646 176.870 0.052 0.000 1.123 362 L CA 0.050 54.895 54.840 0.008 0.000 0.900 362 L CB 0.264 42.317 42.059 -0.011 0.000 1.146 362 L HN 0.762 nan 8.230 nan 0.000 0.484 363 G N -0.955 107.912 108.800 0.111 0.000 2.885 363 G HA2 0.279 4.240 3.960 0.001 0.000 0.685 363 G HA3 0.279 4.240 3.960 0.001 0.000 0.685 363 G C 0.218 175.248 174.900 0.217 0.000 1.216 363 G CA -0.621 44.553 45.100 0.122 0.000 0.790 363 G HN 0.485 nan 8.290 nan 0.000 0.631 364 G N 0.071 108.960 108.800 0.149 0.000 2.611 364 G HA2 -0.182 3.779 3.960 0.001 0.000 0.301 364 G HA3 -0.182 3.779 3.960 0.001 0.000 0.301 364 G C 1.149 176.098 174.900 0.082 0.000 1.233 364 G CA 0.837 46.010 45.100 0.122 0.000 0.993 364 G HN 1.682 nan 8.290 nan 0.000 0.553 365 L N 0.346 121.553 121.223 -0.026 0.000 2.653 365 L HA 0.405 4.745 4.340 0.001 0.000 0.231 365 L C 0.240 177.018 176.870 -0.154 0.000 1.153 365 L CA -0.263 54.497 54.840 -0.133 0.000 0.933 365 L CB -0.173 41.732 42.059 -0.257 0.000 1.175 365 L HN 0.196 nan 8.230 nan 0.000 0.473 366 F N -0.370 119.624 119.950 0.073 0.000 2.394 366 F HA 0.388 4.916 4.527 0.001 0.000 0.340 366 F C -0.114 175.784 175.800 0.164 0.000 1.105 366 F CA -0.338 57.716 58.000 0.090 0.000 1.124 366 F CB 1.217 40.239 39.000 0.038 0.000 1.145 366 F HN -0.232 nan 8.300 nan 0.000 0.505 367 F N 2.317 122.386 119.950 0.198 0.000 2.574 367 F HA 0.283 4.811 4.527 0.001 0.000 0.313 367 F C -0.455 175.407 175.800 0.104 0.000 1.130 367 F CA -0.850 57.217 58.000 0.113 0.000 0.936 367 F CB 1.387 40.427 39.000 0.068 0.000 1.219 367 F HN 0.453 nan 8.300 nan 0.000 0.445 368 E N 6.941 126.888 120.200 -0.421 0.000 2.223 368 E HA 0.281 4.632 4.350 0.001 0.000 0.282 368 E C -2.380 174.156 176.600 -0.107 0.000 1.046 368 E CA -2.000 54.260 56.400 -0.233 0.000 0.857 368 E CB 0.876 30.399 29.700 -0.294 0.000 1.055 368 E HN 0.215 nan 8.360 nan 0.000 0.409 369 P HA 0.010 nan 4.420 nan 0.000 0.264 369 P C -0.573 176.768 177.300 0.068 0.000 1.179 369 P CA 0.212 63.379 63.100 0.111 0.000 0.763 369 P CB 0.785 32.404 31.700 -0.136 0.000 0.806 370 G N 1.618 110.540 108.800 0.204 0.000 2.672 370 G HA2 0.760 4.720 3.960 0.001 0.000 0.292 370 G HA3 0.760 4.720 3.960 0.001 0.000 0.292 370 G C -1.646 173.359 174.900 0.176 0.000 1.375 370 G CA -0.664 44.520 45.100 0.139 0.000 0.890 370 G HN 0.379 nan 8.290 nan 0.000 0.476 371 I N 0.078 120.712 120.570 0.106 0.000 2.619 371 I HA 0.418 4.589 4.170 0.001 0.000 0.292 371 I C -0.858 175.298 176.117 0.064 0.000 1.100 371 I CA -0.623 60.732 61.300 0.091 0.000 1.043 371 I CB 2.477 40.513 38.000 0.060 0.000 1.239 371 I HN 0.120 nan 8.210 nan 0.000 0.420 372 L N 5.005 126.261 121.223 0.055 0.000 2.329 372 L HA 0.616 4.956 4.340 0.001 0.000 0.279 372 L C 0.117 177.010 176.870 0.038 0.000 1.014 372 L CA -0.416 54.445 54.840 0.034 0.000 0.814 372 L CB 2.194 44.260 42.059 0.011 0.000 1.257 372 L HN 0.661 nan 8.230 nan 0.000 0.424 373 T N -1.756 112.836 114.554 0.064 0.000 2.952 373 T HA 0.617 4.968 4.350 0.001 0.000 0.286 373 T C 0.788 175.544 174.700 0.093 0.000 1.024 373 T CA -0.134 62.057 62.100 0.151 0.000 1.029 373 T CB 1.711 70.706 68.868 0.211 0.000 1.094 373 T HN 0.931 nan 8.240 nan 0.000 0.515 374 G N 0.197 109.067 108.800 0.117 0.000 2.221 374 G HA2 -0.173 3.788 3.960 0.001 0.000 0.265 374 G HA3 -0.173 3.788 3.960 0.001 0.000 0.265 374 G C -0.033 174.804 174.900 -0.104 0.000 1.041 374 G CA -0.018 45.068 45.100 -0.024 0.000 0.807 374 G HN 1.047 nan 8.290 nan 0.000 0.502 375 V N 1.057 120.844 119.914 -0.211 0.000 2.583 375 V HA 0.718 4.838 4.120 0.001 0.000 0.287 375 V C 0.998 176.794 176.094 -0.497 0.000 1.051 375 V CA 0.541 62.542 62.300 -0.498 0.000 1.010 375 V CB 1.286 32.536 31.823 -0.955 0.000 0.988 375 V HN 0.871 nan 8.190 nan 0.000 0.478 376 T N -0.142 114.227 114.554 -0.308 0.000 2.864 376 T HA 0.341 4.692 4.350 0.001 0.000 0.289 376 T C 0.952 175.767 174.700 0.193 0.000 1.082 376 T CA 0.054 62.164 62.100 0.016 0.000 1.009 376 T CB 1.645 70.531 68.868 0.032 0.000 1.234 376 T HN 0.664 nan 8.240 nan 0.000 0.526 377 S N -0.255 115.623 115.700 0.297 0.000 2.515 377 S HA -0.083 4.388 4.470 0.001 0.000 0.231 377 S C 1.193 175.896 174.600 0.171 0.000 0.987 377 S CA 0.884 59.266 58.200 0.303 0.000 0.936 377 S CB -0.736 62.601 63.200 0.228 0.000 0.766 377 S HN 0.850 nan 8.310 nan 0.000 0.528 378 D N 0.700 121.167 120.400 0.111 0.000 2.340 378 D HA 0.064 4.705 4.640 0.001 0.000 0.220 378 D C 0.476 176.803 176.300 0.045 0.000 1.039 378 D CA -0.040 54.001 54.000 0.067 0.000 0.866 378 D CB -0.237 40.590 40.800 0.045 0.000 0.913 378 D HN 0.434 nan 8.370 nan 0.000 0.523 379 M N 0.204 119.830 119.600 0.042 0.000 2.314 379 M HA 0.104 4.585 4.480 0.001 0.000 0.342 379 M C 0.902 177.195 176.300 -0.012 0.000 1.171 379 M CA -1.005 54.292 55.300 -0.005 0.000 1.098 379 M CB 1.871 34.434 32.600 -0.061 0.000 1.559 379 M HN -0.262 nan 8.290 nan 0.000 0.459 380 L N 2.460 123.640 121.223 -0.070 0.000 2.064 380 L HA -0.179 4.162 4.340 0.001 0.000 0.216 380 L C 2.282 178.998 176.870 -0.256 0.000 1.077 380 L CA 1.749 56.504 54.840 -0.142 0.000 0.766 380 L CB -0.924 41.019 42.059 -0.193 0.000 0.890 380 L HN 0.739 nan 8.230 nan 0.000 0.435 381 V N -0.591 119.114 119.914 -0.349 0.000 2.594 381 V HA -0.230 3.890 4.120 0.001 0.000 0.253 381 V C 2.539 178.697 176.094 0.108 0.000 1.069 381 V CA 1.487 63.638 62.300 -0.248 0.000 1.082 381 V CB -0.360 31.396 31.823 -0.112 0.000 0.680 381 V HN 0.486 nan 8.190 nan 0.000 0.469 382 A N -0.655 122.295 122.820 0.216 0.000 1.933 382 A HA -0.155 4.166 4.320 0.001 0.000 0.218 382 A C 2.280 179.965 177.584 0.169 0.000 1.175 382 A CA 1.776 53.991 52.037 0.297 0.000 0.628 382 A CB -0.339 18.862 19.000 0.335 0.000 0.814 382 A HN 0.482 nan 8.150 nan 0.000 0.444 383 K N -0.288 120.185 120.400 0.120 0.000 2.313 383 K HA 0.172 4.492 4.320 0.001 0.000 0.197 383 K C 0.051 176.753 176.600 0.169 0.000 1.061 383 K CA 0.436 56.797 56.287 0.124 0.000 0.980 383 K CB 0.314 32.866 32.500 0.086 0.000 0.888 383 K HN 0.641 nan 8.250 nan 0.000 0.502 384 E N 1.083 121.372 120.200 0.147 0.000 2.207 384 E HA 0.208 4.559 4.350 0.001 0.000 0.270 384 E C -0.965 175.827 176.600 0.322 0.000 0.927 384 E CA -0.446 56.093 56.400 0.232 0.000 0.799 384 E CB 1.817 31.663 29.700 0.244 0.000 1.172 384 E HN -0.003 nan 8.360 nan 0.000 0.404 385 E N 1.188 121.583 120.200 0.325 0.000 2.299 385 E HA 0.024 4.375 4.350 0.001 0.000 0.272 385 E C 0.336 177.170 176.600 0.390 0.000 1.043 385 E CA 0.072 56.676 56.400 0.339 0.000 0.895 385 E CB 0.786 30.680 29.700 0.323 0.000 1.011 385 E HN 0.451 nan 8.360 nan 0.000 0.432 386 T N 3.148 117.921 114.554 0.366 0.000 2.746 386 T HA -0.178 4.173 4.350 0.001 0.000 0.267 386 T C 0.601 175.400 174.700 0.165 0.000 1.039 386 T CA 0.546 62.728 62.100 0.136 0.000 1.142 386 T CB -0.283 68.694 68.868 0.181 0.000 0.866 386 T HN 0.644 nan 8.240 nan 0.000 0.444 387 F N 1.048 121.001 119.950 0.005 0.000 3.067 387 F HA -0.147 4.381 4.527 0.001 0.000 0.279 387 F C 0.782 176.581 175.800 -0.001 0.000 0.945 387 F CA 0.304 58.313 58.000 0.014 0.000 0.948 387 F CB -1.160 37.865 39.000 0.042 0.000 0.898 387 F HN 0.395 nan 8.300 nan 0.000 0.746 388 G N -0.522 108.289 108.800 0.020 0.000 2.600 388 G HA2 0.609 4.570 3.960 0.001 0.000 0.296 388 G HA3 0.609 4.570 3.960 0.001 0.000 0.296 388 G C -3.217 171.698 174.900 0.024 0.000 1.387 388 G CA -0.752 44.355 45.100 0.011 0.000 0.781 388 G HN -0.190 nan 8.290 nan 0.000 0.482 389 P HA 0.379 nan 4.420 nan 0.000 0.214 389 P C -1.115 176.365 177.300 0.299 0.000 1.849 389 P CA -0.153 63.087 63.100 0.234 0.000 1.022 389 P CB 0.509 32.438 31.700 0.382 0.000 1.912 390 L N 1.638 122.918 121.223 0.096 0.000 2.439 390 L HA 0.713 5.053 4.340 0.001 0.000 0.270 390 L C -1.049 175.827 176.870 0.010 0.000 0.972 390 L CA -0.842 54.076 54.840 0.129 0.000 0.836 390 L CB 2.054 44.205 42.059 0.153 0.000 1.255 390 L HN 0.126 nan 8.230 nan 0.000 0.404 391 A N 6.640 129.486 122.820 0.043 0.000 2.280 391 A HA 0.843 5.164 4.320 0.001 0.000 0.320 391 A C -2.636 174.977 177.584 0.050 0.000 1.366 391 A CA -1.299 50.737 52.037 -0.001 0.000 0.938 391 A CB -0.044 18.974 19.000 0.031 0.000 1.157 391 A HN 0.468 nan 8.150 nan 0.000 0.536 392 P HA 0.453 nan 4.420 nan 0.000 0.301 392 P C -0.928 176.402 177.300 0.049 0.000 1.348 392 P CA -0.175 62.933 63.100 0.014 0.000 0.826 392 P CB 1.057 32.758 31.700 0.002 0.000 0.945 393 L N 4.469 125.704 121.223 0.020 0.000 2.262 393 L HA 0.483 4.824 4.340 0.001 0.000 0.288 393 L C -0.073 176.924 176.870 0.212 0.000 1.035 393 L CA -0.570 54.343 54.840 0.121 0.000 0.820 393 L CB 0.182 42.245 42.059 0.006 0.000 1.204 393 L HN 0.233 nan 8.230 nan 0.000 0.424 394 F N 1.815 121.798 119.950 0.055 0.000 2.408 394 F HA 0.585 5.113 4.527 0.001 0.000 0.344 394 F C 0.814 176.804 175.800 0.318 0.000 1.112 394 F CA -0.598 57.447 58.000 0.075 0.000 1.096 394 F CB 1.577 40.420 39.000 -0.261 0.000 1.129 394 F HN 0.496 nan 8.300 nan 0.000 0.486 395 A N 4.529 127.569 122.820 0.367 0.000 2.327 395 A HA 0.706 5.027 4.320 0.001 0.000 0.283 395 A C -0.897 176.899 177.584 0.353 0.000 1.127 395 A CA -0.307 51.852 52.037 0.204 0.000 0.810 395 A CB 0.110 18.955 19.000 -0.258 0.000 1.066 395 A HN 0.746 nan 8.150 nan 0.000 0.492 396 F N -0.646 119.394 119.950 0.150 0.000 2.650 396 F HA 0.674 5.201 4.527 0.001 0.000 0.320 396 F C -0.119 175.714 175.800 0.054 0.000 1.091 396 F CA -1.000 57.058 58.000 0.097 0.000 0.962 396 F CB 1.413 40.453 39.000 0.066 0.000 1.363 396 F HN 0.447 nan 8.300 nan 0.000 0.482 397 D N -0.475 119.982 120.400 0.094 0.000 2.514 397 D HA 0.062 4.703 4.640 0.001 0.000 0.249 397 D C 0.407 176.787 176.300 0.133 0.000 1.036 397 D CA 1.057 55.046 54.000 -0.018 0.000 0.911 397 D CB 0.998 41.811 40.800 0.022 0.000 1.145 397 D HN 0.661 nan 8.370 nan 0.000 0.495 398 T N -1.695 113.048 114.554 0.316 0.000 2.932 398 T HA 0.300 4.651 4.350 0.001 0.000 0.289 398 T C 0.822 175.747 174.700 0.375 0.000 1.039 398 T CA -0.729 61.548 62.100 0.295 0.000 1.024 398 T CB 3.163 72.122 68.868 0.152 0.000 1.090 398 T HN -0.145 nan 8.240 nan 0.000 0.496 399 E N 0.565 120.957 120.200 0.320 0.000 2.072 399 E HA -0.208 4.142 4.350 0.001 0.000 0.191 399 E C 1.855 178.496 176.600 0.069 0.000 0.985 399 E CA 1.602 58.170 56.400 0.281 0.000 0.801 399 E CB -0.058 29.749 29.700 0.178 0.000 0.750 399 E HN 0.882 nan 8.360 nan 0.000 0.452 400 E N 0.715 120.941 120.200 0.042 0.000 2.118 400 E HA -0.284 4.066 4.350 0.001 0.000 0.195 400 E C 2.097 178.673 176.600 -0.041 0.000 0.992 400 E CA 1.432 57.824 56.400 -0.014 0.000 0.804 400 E CB -0.406 29.291 29.700 -0.006 0.000 0.741 400 E HN 0.394 nan 8.360 nan 0.000 0.458 401 E N 1.125 121.320 120.200 -0.008 0.000 2.031 401 E HA -0.187 4.164 4.350 0.001 0.000 0.193 401 E C 2.259 178.763 176.600 -0.160 0.000 0.994 401 E CA 1.408 57.791 56.400 -0.029 0.000 0.800 401 E CB -0.019 29.719 29.700 0.064 0.000 0.752 401 E HN 0.222 nan 8.360 nan 0.000 0.447 402 V N 0.831 120.577 119.914 -0.281 0.000 2.515 402 V HA -0.179 3.941 4.120 0.001 0.000 0.250 402 V C 2.240 178.009 176.094 -0.542 0.000 1.058 402 V CA 1.351 63.243 62.300 -0.680 0.000 1.064 402 V CB -0.266 30.717 31.823 -1.400 0.000 0.675 402 V HN 0.336 nan 8.190 nan 0.000 0.461 403 I N 0.335 120.713 120.570 -0.320 0.000 2.226 403 I HA -0.212 3.959 4.170 0.001 0.000 0.245 403 I C 2.670 178.669 176.117 -0.197 0.000 1.100 403 I CA 1.574 62.731 61.300 -0.238 0.000 1.374 403 I CB -0.629 37.275 38.000 -0.159 0.000 1.057 403 I HN 0.364 nan 8.210 nan 0.000 0.413 404 A N 0.149 122.868 122.820 -0.169 0.000 1.898 404 A HA -0.245 4.075 4.320 0.001 0.000 0.216 404 A C 2.239 179.740 177.584 -0.139 0.000 1.181 404 A CA 1.530 53.494 52.037 -0.121 0.000 0.620 404 A CB -0.565 18.385 19.000 -0.083 0.000 0.819 404 A HN 0.456 nan 8.150 nan 0.000 0.442 405 Q N -0.553 119.117 119.800 -0.218 0.000 2.079 405 Q HA -0.035 4.306 4.340 0.001 0.000 0.200 405 Q C 2.424 178.267 176.000 -0.262 0.000 0.974 405 Q CA 1.350 57.008 55.803 -0.241 0.000 0.840 405 Q CB -0.431 28.108 28.738 -0.332 0.000 0.898 405 Q HN 0.666 nan 8.270 nan 0.000 0.430 406 A N 1.589 124.181 122.820 -0.381 0.000 1.917 406 A HA -0.229 4.092 4.320 0.001 0.000 0.219 406 A C 1.662 179.283 177.584 0.062 0.000 1.182 406 A CA 1.841 53.768 52.037 -0.183 0.000 0.633 406 A CB -0.468 18.398 19.000 -0.225 0.000 0.819 406 A HN 0.292 nan 8.150 nan 0.000 0.448 407 N N -0.028 118.675 118.700 0.005 0.000 2.398 407 N HA -0.001 4.740 4.740 0.001 0.000 0.188 407 N C -0.177 175.318 175.510 -0.025 0.000 1.122 407 N CA 0.491 53.550 53.050 0.015 0.000 0.866 407 N CB -0.106 38.363 38.487 -0.029 0.000 0.970 407 N HN 0.422 nan 8.380 nan 0.000 0.462 408 D N 0.632 121.021 120.400 -0.019 0.000 2.713 408 D HA 0.093 4.734 4.640 0.001 0.000 0.229 408 D C -0.729 175.569 176.300 -0.002 0.000 1.136 408 D CA 0.156 54.143 54.000 -0.021 0.000 1.010 408 D CB -0.175 40.615 40.800 -0.017 0.000 1.084 408 D HN -0.091 nan 8.370 nan 0.000 0.495 409 T N 0.195 114.733 114.554 -0.027 0.000 2.885 409 T HA 0.220 4.570 4.350 0.001 0.000 0.322 409 T C 1.321 175.929 174.700 -0.152 0.000 1.387 409 T CA -0.775 61.305 62.100 -0.033 0.000 1.041 409 T CB 0.679 69.607 68.868 0.101 0.000 1.287 409 T HN 0.167 nan 8.240 nan 0.000 0.491 410 I N 0.278 120.648 120.570 -0.333 0.000 3.001 410 I HA 0.313 4.484 4.170 0.001 0.000 0.268 410 I C -0.228 175.628 176.117 -0.435 0.000 1.267 410 I CA 0.399 61.433 61.300 -0.444 0.000 1.472 410 I CB -0.308 37.359 38.000 -0.556 0.000 1.089 410 I HN 0.201 nan 8.210 nan 0.000 0.468 411 F N 1.700 121.619 119.950 -0.052 0.000 2.461 411 F HA 0.724 5.251 4.527 0.001 0.000 0.337 411 F C 1.097 176.755 175.800 -0.237 0.000 1.079 411 F CA -1.047 56.913 58.000 -0.067 0.000 1.032 411 F CB 1.098 40.113 39.000 0.026 0.000 1.327 411 F HN -0.119 nan 8.300 nan 0.000 0.491 412 G N 0.443 109.231 108.800 -0.021 0.000 4.713 412 G HA2 0.235 4.196 3.960 0.001 0.000 0.227 412 G HA3 0.235 4.196 3.960 0.001 0.000 0.227 412 G C -0.444 174.406 174.900 -0.083 0.000 2.776 412 G CA -0.217 44.627 45.100 -0.425 0.000 0.692 412 G HN 0.502 nan 8.290 nan 0.000 0.221 413 L N 0.899 122.214 121.223 0.152 0.000 2.129 413 L HA 0.891 5.232 4.340 0.001 0.000 0.200 413 L C 1.213 178.231 176.870 0.247 0.000 1.159 413 L CA 1.631 56.579 54.840 0.179 0.000 0.795 413 L CB -0.215 41.923 42.059 0.132 0.000 0.951 413 L HN 0.432 nan 8.230 nan 0.000 0.463 414 A N -1.049 121.904 122.820 0.223 0.000 2.374 414 A HA 0.872 5.192 4.320 0.001 0.000 0.317 414 A C -1.099 176.290 177.584 -0.325 0.000 1.094 414 A CA 0.040 52.043 52.037 -0.056 0.000 0.765 414 A CB 1.218 20.156 19.000 -0.103 0.000 1.268 414 A HN 0.610 nan 8.150 nan 0.000 0.438 415 A N 0.597 122.999 122.820 -0.697 0.000 2.556 415 A HA 0.868 5.189 4.320 0.001 0.000 0.294 415 A C -1.706 175.439 177.584 -0.731 0.000 1.091 415 A CA -0.472 51.100 52.037 -0.776 0.000 0.704 415 A CB 1.049 19.372 19.000 -1.129 0.000 1.300 415 A HN 1.010 nan 8.150 nan 0.000 0.406 416 Y N -0.604 119.645 120.300 -0.086 0.000 2.534 416 Y HA 0.670 5.221 4.550 0.001 0.000 0.345 416 Y C -0.556 175.291 175.900 -0.089 0.000 1.031 416 Y CA -0.765 57.271 58.100 -0.106 0.000 1.022 416 Y CB 2.156 40.507 38.460 -0.182 0.000 1.292 416 Y HN 0.868 nan 8.280 nan 0.000 0.459 417 F N -0.551 119.344 119.950 -0.092 0.000 2.631 417 F HA 0.774 5.302 4.527 0.001 0.000 0.308 417 F C -2.365 173.496 175.800 0.102 0.000 1.097 417 F CA -1.712 56.283 58.000 -0.008 0.000 0.952 417 F CB 1.517 40.558 39.000 0.068 0.000 1.307 417 F HN 0.397 nan 8.300 nan 0.000 0.450 418 Y N 1.033 121.411 120.300 0.130 0.000 2.331 418 Y HA 0.640 5.190 4.550 0.001 0.000 0.334 418 Y C 0.024 176.150 175.900 0.377 0.000 0.960 418 Y CA -0.682 57.492 58.100 0.123 0.000 1.130 418 Y CB 2.324 40.839 38.460 0.093 0.000 1.164 418 Y HN 0.985 nan 8.280 nan 0.000 0.458 419 T N 1.858 116.646 114.554 0.390 0.000 2.957 419 T HA 0.193 4.544 4.350 0.001 0.000 0.336 419 T C -0.299 174.562 174.700 0.268 0.000 1.462 419 T CA -0.628 61.677 62.100 0.341 0.000 1.073 419 T CB 1.310 70.313 68.868 0.225 0.000 1.319 419 T HN 0.621 nan 8.240 nan 0.000 0.485 420 E N 1.854 122.168 120.200 0.190 0.000 2.474 420 E HA 0.115 4.466 4.350 0.001 0.000 0.195 420 E C 0.452 177.139 176.600 0.146 0.000 1.039 420 E CA -0.060 56.431 56.400 0.151 0.000 0.881 420 E CB 0.197 29.968 29.700 0.118 0.000 0.970 420 E HN 0.513 nan 8.360 nan 0.000 0.486 421 N N 0.620 119.392 118.700 0.121 0.000 2.444 421 N HA -0.001 4.740 4.740 0.001 0.000 0.271 421 N C 0.412 175.988 175.510 0.111 0.000 1.069 421 N CA -0.110 52.999 53.050 0.098 0.000 0.965 421 N CB 0.716 39.215 38.487 0.020 0.000 1.092 421 N HN -0.095 nan 8.380 nan 0.000 0.476 422 F N 3.860 123.822 119.950 0.020 0.000 2.084 422 F HA -0.112 4.416 4.527 0.001 0.000 0.296 422 F C 2.251 178.042 175.800 -0.015 0.000 1.111 422 F CA 1.360 59.372 58.000 0.020 0.000 1.224 422 F CB -0.262 38.748 39.000 0.017 0.000 0.991 422 F HN 0.473 nan 8.300 nan 0.000 0.471 423 S N 0.616 116.307 115.700 -0.015 0.000 2.359 423 S HA -0.238 4.233 4.470 0.001 0.000 0.224 423 S C 2.119 176.579 174.600 -0.234 0.000 1.035 423 S CA 1.438 59.550 58.200 -0.145 0.000 1.018 423 S CB -0.508 62.700 63.200 0.014 0.000 0.876 423 S HN 0.417 nan 8.310 nan 0.000 0.448 424 R N 1.223 121.604 120.500 -0.199 0.000 2.105 424 R HA -0.132 4.209 4.340 0.001 0.000 0.239 424 R C 2.307 178.409 176.300 -0.330 0.000 1.135 424 R CA 1.403 57.332 56.100 -0.285 0.000 0.967 424 R CB -0.504 29.593 30.300 -0.338 0.000 0.861 424 R HN 0.379 nan 8.270 nan 0.000 0.442 425 A N 1.334 123.993 122.820 -0.269 0.000 1.908 425 A HA -0.165 4.155 4.320 0.001 0.000 0.218 425 A C 2.099 179.499 177.584 -0.307 0.000 1.181 425 A CA 1.401 53.277 52.037 -0.269 0.000 0.627 425 A CB -0.432 18.365 19.000 -0.338 0.000 0.818 425 A HN 0.307 nan 8.150 nan 0.000 0.445 426 I N -0.468 119.865 120.570 -0.395 0.000 2.163 426 I HA -0.193 3.977 4.170 0.001 0.000 0.240 426 I C 2.640 178.592 176.117 -0.275 0.000 1.081 426 I CA 1.503 62.605 61.300 -0.331 0.000 1.353 426 I CB -1.267 36.516 38.000 -0.362 0.000 1.054 426 I HN 0.377 nan 8.210 nan 0.000 0.407 427 R N 0.108 120.438 120.500 -0.284 0.000 2.073 427 R HA -0.097 4.243 4.340 0.001 0.000 0.234 427 R C 2.331 178.447 176.300 -0.306 0.000 1.134 427 R CA 1.167 57.119 56.100 -0.247 0.000 0.952 427 R CB -0.409 29.762 30.300 -0.216 0.000 0.850 427 R HN 0.203 nan 8.270 nan 0.000 0.433 428 V N 1.009 120.646 119.914 -0.461 0.000 2.346 428 V HA -0.212 3.908 4.120 0.001 0.000 0.244 428 V C 2.512 178.230 176.094 -0.627 0.000 1.037 428 V CA 1.987 63.907 62.300 -0.632 0.000 1.029 428 V CB -0.334 30.893 31.823 -0.993 0.000 0.663 428 V HN 0.459 nan 8.190 nan 0.000 0.454 429 S N 0.321 115.672 115.700 -0.582 0.000 2.383 429 S HA -0.272 4.199 4.470 0.001 0.000 0.229 429 S C 1.759 176.264 174.600 -0.158 0.000 1.030 429 S CA 1.892 59.956 58.200 -0.226 0.000 1.002 429 S CB -0.487 62.707 63.200 -0.010 0.000 0.829 429 S HN 0.735 nan 8.310 nan 0.000 0.467 430 E N 1.386 121.482 120.200 -0.174 0.000 2.158 430 E HA 0.149 4.500 4.350 0.001 0.000 0.191 430 E C 2.333 178.864 176.600 -0.114 0.000 0.982 430 E CA 0.742 57.069 56.400 -0.123 0.000 0.823 430 E CB -0.274 29.356 29.700 -0.116 0.000 0.766 430 E HN 0.722 nan 8.360 nan 0.000 0.468 431 A N 1.135 123.866 122.820 -0.149 0.000 2.016 431 A HA 0.023 4.344 4.320 0.001 0.000 0.217 431 A C 1.206 178.739 177.584 -0.085 0.000 1.162 431 A CA 0.176 52.139 52.037 -0.122 0.000 0.662 431 A CB -0.238 18.672 19.000 -0.149 0.000 0.812 431 A HN 0.077 nan 8.150 nan 0.000 0.450 432 L N 1.534 122.707 121.223 -0.082 0.000 2.418 432 L HA 0.070 4.410 4.340 0.001 0.000 0.274 432 L C -0.099 176.856 176.870 0.142 0.000 1.135 432 L CA -0.106 54.763 54.840 0.048 0.000 0.870 432 L CB 0.519 42.572 42.059 -0.010 0.000 1.154 432 L HN 0.341 nan 8.230 nan 0.000 0.462 433 E N 4.626 124.900 120.200 0.124 0.000 1.979 433 E HA 0.191 4.542 4.350 0.001 0.000 0.285 433 E C -1.366 175.027 176.600 -0.345 0.000 1.188 433 E CA -0.004 56.342 56.400 -0.090 0.000 1.214 433 E CB 0.108 29.710 29.700 -0.165 0.000 1.210 433 E HN 0.353 nan 8.360 nan 0.000 0.477 434 Y N -1.302 118.964 120.300 -0.056 0.000 2.524 434 Y HA 0.323 4.873 4.550 0.001 0.000 0.347 434 Y C 1.337 177.202 175.900 -0.058 0.000 1.005 434 Y CA -1.024 57.047 58.100 -0.049 0.000 1.025 434 Y CB 1.853 40.272 38.460 -0.069 0.000 1.275 434 Y HN 0.294 nan 8.280 nan 0.000 0.460 435 G N 1.376 110.211 108.800 0.059 0.000 2.484 435 G HA2 0.060 4.020 3.960 0.001 0.000 0.218 435 G HA3 0.060 4.020 3.960 0.001 0.000 0.218 435 G C 0.064 174.944 174.900 -0.033 0.000 1.130 435 G CA 0.516 45.618 45.100 0.004 0.000 0.784 435 G HN 0.435 nan 8.290 nan 0.000 0.543 436 M N -0.128 119.463 119.600 -0.015 0.000 2.371 436 M HA 0.472 4.953 4.480 0.001 0.000 0.287 436 M C -1.845 174.380 176.300 -0.125 0.000 1.149 436 M CA -0.545 54.689 55.300 -0.111 0.000 0.929 436 M CB 3.423 35.922 32.600 -0.167 0.000 1.683 436 M HN -0.266 nan 8.290 nan 0.000 0.470 437 V N 1.364 121.199 119.914 -0.132 0.000 2.569 437 V HA 0.722 4.843 4.120 0.001 0.000 0.301 437 V C 0.011 176.049 176.094 -0.093 0.000 1.044 437 V CA -0.713 61.515 62.300 -0.120 0.000 0.874 437 V CB 1.962 33.793 31.823 0.013 0.000 1.002 437 V HN 1.011 nan 8.190 nan 0.000 0.424 438 G N 2.010 110.732 108.800 -0.131 0.000 2.322 438 G HA2 0.510 4.471 3.960 0.001 0.000 0.309 438 G HA3 0.510 4.471 3.960 0.001 0.000 0.309 438 G C -0.731 174.078 174.900 -0.150 0.000 1.121 438 G CA -0.275 44.818 45.100 -0.012 0.000 0.886 438 G HN 0.868 nan 8.290 nan 0.000 0.447 439 H N 2.764 121.572 119.070 -0.436 0.000 2.638 439 H HA 0.205 4.762 4.556 0.001 0.000 0.317 439 H C 0.160 175.031 175.328 -0.761 0.000 1.006 439 H CA -0.737 54.772 56.048 -0.897 0.000 1.222 439 H CB 0.447 29.731 29.762 -0.798 0.000 1.419 439 H HN 0.554 nan 8.280 nan 0.000 0.489 440 N N 2.560 120.520 118.700 -1.233 0.000 2.782 440 N HA -0.183 4.558 4.740 0.001 0.000 0.251 440 N C -0.822 174.158 175.510 -0.883 0.000 1.101 440 N CA 1.565 53.725 53.050 -1.484 0.000 0.764 440 N CB -1.192 36.740 38.487 -0.926 0.000 1.122 440 N HN 0.705 nan 8.380 nan 0.000 0.561 441 T N -2.708 111.499 114.554 -0.578 0.000 3.012 441 T HA 0.584 4.935 4.350 0.001 0.000 0.330 441 T C 0.706 175.519 174.700 0.188 0.000 1.321 441 T CA 0.067 62.150 62.100 -0.029 0.000 1.067 441 T CB 1.321 70.170 68.868 -0.031 0.000 1.235 441 T HN 0.087 nan 8.240 nan 0.000 0.479 442 G N 2.470 111.428 108.800 0.263 0.000 3.233 442 G HA2 0.393 4.354 3.960 0.001 0.000 0.234 442 G HA3 0.393 4.354 3.960 0.001 0.000 0.234 442 G C 0.007 174.960 174.900 0.088 0.000 1.137 442 G CA -0.045 45.135 45.100 0.133 0.000 0.763 442 G HN 0.593 nan 8.290 nan 0.000 0.549 443 L N 1.590 122.900 121.223 0.145 0.000 2.415 443 L HA 0.434 4.775 4.340 0.001 0.000 0.268 443 L C 0.509 177.463 176.870 0.139 0.000 0.984 443 L CA -0.560 54.349 54.840 0.116 0.000 0.853 443 L CB 1.704 43.795 42.059 0.054 0.000 1.215 443 L HN 0.268 nan 8.230 nan 0.000 0.419 444 I N -2.101 118.590 120.570 0.202 0.000 4.154 444 I HA 0.278 4.448 4.170 0.001 0.000 0.334 444 I C 0.445 176.759 176.117 0.328 0.000 1.371 444 I CA -0.085 61.342 61.300 0.211 0.000 1.110 444 I CB 1.021 39.145 38.000 0.206 0.000 1.085 444 I HN 0.275 nan 8.210 nan 0.000 0.398 445 S N 3.284 119.104 115.700 0.200 0.000 2.528 445 S HA 0.450 4.920 4.470 0.001 0.000 0.277 445 S C -0.272 174.351 174.600 0.038 0.000 1.297 445 S CA -0.301 57.932 58.200 0.054 0.000 1.052 445 S CB 0.393 63.382 63.200 -0.351 0.000 0.917 445 S HN 0.807 nan 8.310 nan 0.000 0.492 446 N N 0.662 119.415 118.700 0.089 0.000 3.339 446 N HA 0.177 4.918 4.740 0.001 0.000 0.275 446 N C -0.270 175.114 175.510 -0.211 0.000 1.514 446 N CA -0.825 52.231 53.050 0.010 0.000 0.879 446 N CB 0.421 38.905 38.487 -0.005 0.000 1.557 446 N HN 0.361 nan 8.380 nan 0.000 0.524 447 E N -0.238 119.622 120.200 -0.567 0.000 2.476 447 E HA 0.048 4.399 4.350 0.001 0.000 0.199 447 E C 0.816 176.831 176.600 -0.976 0.000 1.021 447 E CA 0.798 56.592 56.400 -1.011 0.000 0.907 447 E CB -0.060 28.794 29.700 -1.410 0.000 0.974 447 E HN 0.545 nan 8.360 nan 0.000 0.489 448 V N -2.145 117.307 119.914 -0.769 0.000 3.590 448 V HA 0.546 4.666 4.120 0.001 0.000 0.265 448 V C 1.004 176.859 176.094 -0.398 0.000 1.239 448 V CA 0.181 61.890 62.300 -0.986 0.000 1.117 448 V CB 0.041 31.430 31.823 -0.723 0.000 0.818 448 V HN 0.289 nan 8.190 nan 0.000 0.451 449 A N 1.866 124.640 122.820 -0.076 0.000 2.337 449 A HA 0.877 5.197 4.320 0.001 0.000 0.331 449 A C -2.923 174.741 177.584 0.133 0.000 1.137 449 A CA -2.158 49.888 52.037 0.015 0.000 0.807 449 A CB 1.034 20.000 19.000 -0.057 0.000 1.250 449 A HN 0.268 nan 8.150 nan 0.000 0.468 450 P HA 0.384 nan 4.420 nan 0.000 0.287 450 P C -1.300 175.954 177.300 -0.077 0.000 1.294 450 P CA 0.291 63.494 63.100 0.173 0.000 0.776 450 P CB 0.209 32.053 31.700 0.240 0.000 0.889 451 F N 2.846 122.874 119.950 0.129 0.000 2.458 451 F HA 0.737 5.265 4.527 0.001 0.000 0.336 451 F C 1.185 177.033 175.800 0.080 0.000 1.114 451 F CA 0.342 58.400 58.000 0.097 0.000 0.987 451 F CB 2.312 41.379 39.000 0.113 0.000 1.130 451 F HN 0.564 nan 8.300 nan 0.000 0.458 452 G N 1.058 109.958 108.800 0.167 0.000 2.324 452 G HA2 0.465 4.426 3.960 0.001 0.000 0.293 452 G HA3 0.465 4.426 3.960 0.001 0.000 0.293 452 G C -1.526 173.417 174.900 0.072 0.000 1.297 452 G CA -0.237 44.936 45.100 0.122 0.000 0.853 452 G HN 0.898 nan 8.290 nan 0.000 0.535 453 G N -1.606 107.231 108.800 0.062 0.000 2.630 453 G HA2 0.931 4.892 3.960 0.001 0.000 0.296 453 G HA3 0.931 4.892 3.960 0.001 0.000 0.296 453 G C -0.134 174.775 174.900 0.017 0.000 1.285 453 G CA 0.232 45.360 45.100 0.046 0.000 0.958 453 G HN 1.876 nan 8.290 nan 0.000 0.479 454 V N -2.172 117.733 119.914 -0.015 0.000 3.234 454 V HA 0.826 4.947 4.120 0.001 0.000 0.317 454 V C 0.761 176.832 176.094 -0.038 0.000 1.147 454 V CA -0.456 61.821 62.300 -0.039 0.000 1.037 454 V CB 0.941 32.719 31.823 -0.075 0.000 1.148 454 V HN 1.104 nan 8.190 nan 0.000 0.455 455 K N -0.789 119.580 120.400 -0.051 0.000 1.939 455 K HA -0.294 4.026 4.320 0.001 0.000 0.165 455 K C 1.003 177.604 176.600 0.001 0.000 1.508 455 K CA 2.034 58.291 56.287 -0.050 0.000 0.525 455 K CB -1.112 31.328 32.500 -0.099 0.000 0.615 455 K HN 0.880 nan 8.250 nan 0.000 0.888 456 Q N 0.418 120.228 119.800 0.017 0.000 2.322 456 Q HA 0.117 4.458 4.340 0.001 0.000 0.203 456 Q C 0.727 176.892 176.000 0.274 0.000 0.923 456 Q CA 0.170 56.028 55.803 0.092 0.000 0.949 456 Q CB 0.386 29.118 28.738 -0.011 0.000 1.039 456 Q HN 0.313 nan 8.270 nan 0.000 0.496 457 S N 0.005 115.849 115.700 0.241 0.000 2.593 457 S HA 0.221 4.692 4.470 0.001 0.000 0.217 457 S C 0.565 175.243 174.600 0.131 0.000 0.966 457 S CA 0.481 58.810 58.200 0.215 0.000 0.914 457 S CB 0.496 63.790 63.200 0.156 0.000 0.776 457 S HN 0.630 nan 8.310 nan 0.000 0.523 458 G N 0.330 109.196 108.800 0.109 0.000 2.359 458 G HA2 0.204 4.165 3.960 0.001 0.000 0.303 458 G HA3 0.204 4.165 3.960 0.001 0.000 0.303 458 G C -2.106 172.829 174.900 0.058 0.000 1.293 458 G CA -1.129 44.024 45.100 0.089 0.000 0.964 458 G HN 0.175 nan 8.290 nan 0.000 0.531 459 L N 0.369 121.625 121.223 0.056 0.000 2.408 459 L HA 0.769 5.109 4.340 0.001 0.000 0.268 459 L C 0.805 177.696 176.870 0.034 0.000 0.986 459 L CA 0.023 54.883 54.840 0.034 0.000 0.820 459 L CB 1.848 43.923 42.059 0.026 0.000 1.303 459 L HN 2.420 nan 8.230 nan 0.000 0.411 460 G N 1.892 110.706 108.800 0.023 0.000 2.781 460 G HA2 -0.102 3.859 3.960 0.001 0.000 0.683 460 G HA3 -0.102 3.859 3.960 0.001 0.000 0.683 460 G C -1.268 173.673 174.900 0.067 0.000 1.390 460 G CA -0.914 44.206 45.100 0.033 0.000 0.850 460 G HN 0.479 nan 8.290 nan 0.000 0.557 461 R N 0.378 120.942 120.500 0.106 0.000 2.750 461 R HA 0.615 4.956 4.340 0.001 0.000 0.281 461 R C -0.132 176.311 176.300 0.238 0.000 0.972 461 R CA -0.729 55.473 56.100 0.171 0.000 0.912 461 R CB 1.852 32.261 30.300 0.182 0.000 1.187 461 R HN 0.754 nan 8.270 nan 0.000 0.464 462 E N -0.090 120.283 120.200 0.287 0.000 2.221 462 E HA 0.574 4.925 4.350 0.001 0.000 0.268 462 E C -0.088 176.807 176.600 0.493 0.000 0.933 462 E CA -0.579 56.014 56.400 0.321 0.000 0.809 462 E CB 1.967 31.755 29.700 0.147 0.000 1.190 462 E HN 0.746 nan 8.360 nan 0.000 0.406 463 G N 1.721 110.916 108.800 0.659 0.000 2.804 463 G HA2 -0.119 3.842 3.960 0.001 0.000 0.230 463 G HA3 -0.119 3.842 3.960 0.001 0.000 0.230 463 G C -0.027 175.132 174.900 0.433 0.000 1.386 463 G CA -0.051 45.415 45.100 0.610 0.000 0.875 463 G HN 1.615 nan 8.290 nan 0.000 0.557 464 S N -2.133 113.559 115.700 -0.014 0.000 3.849 464 S HA -0.187 4.284 4.470 0.001 0.000 0.654 464 S C 1.380 176.244 174.600 0.440 0.000 1.808 464 S CA 1.567 59.810 58.200 0.072 0.000 1.951 464 S CB -0.865 62.429 63.200 0.157 0.000 0.330 464 S HN 2.658 nan 8.310 nan 0.000 1.627 465 K N 0.433 120.974 120.400 0.235 0.000 2.519 465 K HA -0.097 4.223 4.320 0.001 0.000 0.196 465 K C 1.117 177.645 176.600 -0.119 0.000 1.041 465 K CA 1.931 58.230 56.287 0.019 0.000 0.954 465 K CB -0.470 31.906 32.500 -0.206 0.000 0.774 465 K HN 0.751 nan 8.250 nan 0.000 0.480 466 Y N 0.724 121.204 120.300 0.299 0.000 2.478 466 Y HA 0.250 4.801 4.550 0.001 0.000 0.261 466 Y C 2.524 178.606 175.900 0.303 0.000 1.127 466 Y CA 0.184 58.432 58.100 0.247 0.000 1.288 466 Y CB -0.036 38.529 38.460 0.175 0.000 1.084 466 Y HN 0.178 nan 8.280 nan 0.000 0.530 467 G N 0.272 109.414 108.800 0.570 0.000 2.394 467 G HA2 -0.219 3.742 3.960 0.001 0.000 0.215 467 G HA3 -0.219 3.742 3.960 0.001 0.000 0.215 467 G C 1.687 176.804 174.900 0.362 0.000 1.165 467 G CA 0.706 46.133 45.100 0.545 0.000 0.784 467 G HN 0.443 nan 8.290 nan 0.000 0.535 468 I N 0.411 121.228 120.570 0.411 0.000 2.454 468 I HA -0.096 4.075 4.170 0.001 0.000 0.254 468 I C 2.602 178.857 176.117 0.231 0.000 1.156 468 I CA 1.045 62.486 61.300 0.236 0.000 1.433 468 I CB -0.005 38.151 38.000 0.261 0.000 1.082 468 I HN 0.248 nan 8.210 nan 0.000 0.432 469 E N 0.416 120.745 120.200 0.215 0.000 2.209 469 E HA -0.248 4.103 4.350 0.001 0.000 0.196 469 E C 1.772 178.418 176.600 0.076 0.000 0.993 469 E CA 1.008 57.498 56.400 0.150 0.000 0.819 469 E CB -0.052 29.749 29.700 0.169 0.000 0.745 469 E HN 0.464 nan 8.360 nan 0.000 0.477 470 E N -0.275 119.951 120.200 0.043 0.000 2.333 470 E HA -0.152 4.199 4.350 0.001 0.000 0.198 470 E C 0.643 176.957 176.600 -0.476 0.000 1.007 470 E CA 1.000 57.277 56.400 -0.205 0.000 0.845 470 E CB 0.040 29.573 29.700 -0.278 0.000 0.766 470 E HN 0.514 nan 8.360 nan 0.000 0.507 471 Y N -0.691 119.619 120.300 0.015 0.000 2.612 471 Y HA 0.314 4.864 4.550 0.001 0.000 0.250 471 Y C 0.504 176.417 175.900 0.022 0.000 1.175 471 Y CA -0.156 57.949 58.100 0.008 0.000 1.205 471 Y CB 0.750 39.199 38.460 -0.019 0.000 1.201 471 Y HN -0.175 nan 8.280 nan 0.000 0.532 472 L N 0.426 121.707 121.223 0.098 0.000 2.370 472 L HA 0.519 4.860 4.340 0.001 0.000 0.266 472 L C -0.448 176.453 176.870 0.052 0.000 1.002 472 L CA -0.975 53.914 54.840 0.082 0.000 0.818 472 L CB 2.138 44.249 42.059 0.086 0.000 1.325 472 L HN -0.117 nan 8.230 nan 0.000 0.418 473 E N 1.008 121.238 120.200 0.050 0.000 2.183 473 E HA 0.368 4.719 4.350 0.001 0.000 0.271 473 E C -0.971 175.659 176.600 0.050 0.000 0.919 473 E CA -0.518 55.908 56.400 0.043 0.000 0.781 473 E CB 2.297 32.019 29.700 0.037 0.000 1.140 473 E HN 0.427 nan 8.360 nan 0.000 0.402 474 T N 2.575 117.161 114.554 0.053 0.000 2.817 474 T HA 0.245 4.596 4.350 0.001 0.000 0.293 474 T C 0.200 174.944 174.700 0.073 0.000 0.964 474 T CA -0.176 61.962 62.100 0.065 0.000 1.085 474 T CB 0.737 69.644 68.868 0.064 0.000 0.921 474 T HN 0.184 nan 8.240 nan 0.000 0.502 475 K N 2.833 123.282 120.400 0.082 0.000 2.413 475 K HA 0.318 4.639 4.320 0.001 0.000 0.257 475 K C -1.519 175.167 176.600 0.143 0.000 0.946 475 K CA -0.843 55.498 56.287 0.090 0.000 0.823 475 K CB 0.979 33.511 32.500 0.053 0.000 1.109 475 K HN 0.579 nan 8.250 nan 0.000 0.427 476 Y N 5.935 126.247 120.300 0.020 0.000 2.350 476 Y HA 0.404 4.954 4.550 0.001 0.000 0.340 476 Y C -1.131 174.780 175.900 0.019 0.000 1.006 476 Y CA -0.984 57.128 58.100 0.020 0.000 1.166 476 Y CB 0.449 38.921 38.460 0.019 0.000 1.168 476 Y HN 0.448 nan 8.280 nan 0.000 0.502 477 I N 7.183 127.687 120.570 -0.111 0.000 2.382 477 I HA 0.245 4.416 4.170 0.001 0.000 0.286 477 I C -0.868 175.081 176.117 -0.279 0.000 1.002 477 I CA -0.567 60.583 61.300 -0.250 0.000 1.135 477 I CB 1.276 39.230 38.000 -0.078 0.000 1.288 477 I HN 0.669 nan 8.210 nan 0.000 0.448 478 C N 5.671 124.696 119.300 -0.459 0.000 2.239 478 C HA 0.649 5.109 4.460 0.001 0.000 0.325 478 C C 0.190 175.130 174.990 -0.084 0.000 1.231 478 C CA -0.112 58.780 59.018 -0.210 0.000 1.652 478 C CB -0.651 26.932 27.740 -0.262 0.000 2.284 478 C HN 0.784 nan 8.230 nan 0.000 0.499 479 S N 4.517 120.217 115.700 0.001 0.000 2.478 479 S HA 0.735 5.205 4.470 0.001 0.000 0.312 479 S C -0.083 174.578 174.600 0.100 0.000 1.094 479 S CA -0.428 57.792 58.200 0.034 0.000 1.081 479 S CB 1.537 64.758 63.200 0.034 0.000 1.007 479 S HN 1.086 nan 8.310 nan 0.000 0.475 480 A N 2.936 125.806 122.820 0.084 0.000 2.327 480 A HA 0.765 5.086 4.320 0.001 0.000 0.283 480 A C -0.588 177.090 177.584 0.157 0.000 1.127 480 A CA -0.536 51.556 52.037 0.092 0.000 0.810 480 A CB 0.101 19.111 19.000 0.018 0.000 1.066 480 A HN 0.918 nan 8.150 nan 0.000 0.492 481 Y N -1.065 119.236 120.300 0.000 0.000 2.609 481 Y HA 0.780 5.330 4.550 0.001 0.000 0.342 481 Y C -0.054 175.847 175.900 0.001 0.000 1.058 481 Y CA -0.874 57.225 58.100 -0.000 0.000 1.055 481 Y CB 0.940 39.401 38.460 0.001 0.000 1.292 481 Y HN 0.699 nan 8.280 nan 0.000 0.476 482 K N 2.713 123.063 120.400 -0.084 0.000 2.284 482 K HA 0.435 4.755 4.320 0.001 0.000 0.287 482 K C -0.212 176.305 176.600 -0.137 0.000 1.081 482 K CA -0.683 55.515 56.287 -0.149 0.000 0.910 482 K CB 0.081 32.565 32.500 -0.027 0.000 1.088 482 K HN 0.883 nan 8.250 nan 0.000 0.478 483 R N 0.000 120.318 120.500 -0.304 0.000 2.786 483 R HA 0.000 4.341 4.340 0.001 0.000 0.208 483 R CA 0.000 56.035 56.100 -0.109 0.000 0.921 483 R CB 0.000 30.213 30.300 -0.145 0.000 0.687 483 R HN 0.000 nan 8.270 nan 0.000 0.535