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 3dax_1_A DATA FIRST_RESID 24 DATA SEQUENCE SRRRQTGEPP LENGLIPYLG CALQFGANPL EFLRANQRKH GHVFTCKLMG DATA SEQUENCE KYVHFITNPL SYHKVLCHGK YFDWKKFHFA TSAKAFGHRS IDPMDGNTTE DATA SEQUENCE NINDTFIKTL QGHALNSLTE SMMENLQRIM RXXXXXXXXX XAWVTEGMYS DATA SEQUENCE FCYRVMFEAG YLTIFGRDLT RRDTQKAHIL NNLDNFKQFD KVFPALVAGL DATA SEQUENCE PIHMFRTAHN AREKLAESLR HENLQKRESI SELISLRMFL NDTLSTFDDL DATA SEQUENCE EKAKTHLVVL WASQANTIPA TFWSLFQMIR NPEAMKAATE EVKRTLENAG DATA SEQUENCE QKVSLEGNPI CLSQAELNDL PVLDSIIKES LRLSSASLNI RTAKEDFTLH DATA SEQUENCE LEDGSYNIRK DDIIALYPQL MHLDPEIYPD PLTFKYDRYL DENGKTKTTF DATA SEQUENCE YCNGLKLKYY YMPFGSGATI CPGRLFAIHE IKQFLILMLS YFELELIEGQ DATA SEQUENCE AKCPPLDQSR AGLGILPPLN DIEFKYKFKH HH 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.623 174.600 0.038 0.000 1.055 24 S CA 0.000 58.236 58.200 0.060 0.000 1.107 24 S CB 0.000 63.233 63.200 0.054 0.000 0.593 25 R N 0.310 120.836 120.500 0.043 0.000 2.404 25 R HA 0.843 5.177 4.340 -0.010 0.000 0.291 25 R C -0.124 176.150 176.300 -0.043 0.000 1.025 25 R CA -0.020 56.043 56.100 -0.061 0.000 0.991 25 R CB 0.861 30.994 30.300 -0.278 0.000 1.053 25 R HN 1.130 nan 8.270 nan 0.000 0.479 26 R N 3.265 123.729 120.500 -0.060 0.000 2.686 26 R HA 0.350 4.684 4.340 -0.010 0.000 0.286 26 R C -0.687 175.588 176.300 -0.041 0.000 0.969 26 R CA -0.872 55.211 56.100 -0.029 0.000 0.898 26 R CB 0.927 31.220 30.300 -0.013 0.000 1.183 26 R HN 0.844 nan 8.270 nan 0.000 0.456 27 R N 2.315 122.806 120.500 -0.016 0.000 2.404 27 R HA 0.046 4.380 4.340 -0.010 0.000 0.315 27 R C -0.511 175.783 176.300 -0.011 0.000 1.032 27 R CA 0.410 56.505 56.100 -0.009 0.000 0.992 27 R CB 0.333 30.642 30.300 0.015 0.000 0.959 27 R HN 0.810 nan 8.270 nan 0.000 0.428 28 Q N 1.272 121.060 119.800 -0.021 0.000 2.171 28 Q HA 0.126 4.460 4.340 -0.010 0.000 0.217 28 Q C -0.168 175.822 176.000 -0.016 0.000 0.995 28 Q CA -0.518 55.273 55.803 -0.020 0.000 0.979 28 Q CB 0.970 29.689 28.738 -0.031 0.000 1.152 28 Q HN 0.533 nan 8.270 nan 0.000 0.525 29 T N -0.630 113.912 114.554 -0.019 0.000 2.888 29 T HA 0.276 4.620 4.350 -0.010 0.000 0.301 29 T C 0.970 175.649 174.700 -0.036 0.000 1.001 29 T CA 1.326 63.413 62.100 -0.021 0.000 1.147 29 T CB -0.376 68.479 68.868 -0.021 0.000 0.931 29 T HN 0.796 nan 8.240 nan 0.000 0.541 30 G N 3.886 112.664 108.800 -0.037 0.000 2.205 30 G HA2 -0.198 3.756 3.960 -0.010 0.000 0.261 30 G HA3 -0.198 3.756 3.960 -0.010 0.000 0.261 30 G C 0.048 174.926 174.900 -0.036 0.000 0.980 30 G CA 0.328 45.389 45.100 -0.064 0.000 0.632 30 G HN 0.729 nan 8.290 nan 0.000 0.533 31 E N 1.404 121.598 120.200 -0.009 0.000 2.349 31 E HA 0.392 4.736 4.350 -0.010 0.000 0.265 31 E C -2.194 174.466 176.600 0.099 0.000 1.064 31 E CA -1.774 54.633 56.400 0.011 0.000 0.886 31 E CB 0.769 30.466 29.700 -0.005 0.000 1.036 31 E HN 0.179 nan 8.360 nan 0.000 0.413 32 P HA 0.049 nan 4.420 nan 0.000 0.271 32 P C -2.528 174.826 177.300 0.090 0.000 1.233 32 P CA -1.022 62.150 63.100 0.119 0.000 0.789 32 P CB -0.377 31.309 31.700 -0.023 0.000 0.951 33 P HA 0.015 nan 4.420 nan 0.000 0.264 33 P C -0.771 176.476 177.300 -0.088 0.000 1.183 33 P CA 0.379 63.462 63.100 -0.030 0.000 0.763 33 P CB 0.143 31.776 31.700 -0.110 0.000 0.807 34 L N 3.313 124.501 121.223 -0.058 0.000 2.294 34 L HA 0.386 4.720 4.340 -0.010 0.000 0.283 34 L C -0.131 176.731 176.870 -0.013 0.000 1.015 34 L CA -0.701 54.145 54.840 0.009 0.000 0.831 34 L CB 0.861 42.953 42.059 0.055 0.000 1.217 34 L HN 0.129 nan 8.230 nan 0.000 0.420 35 E N 3.726 123.927 120.200 0.000 0.000 2.129 35 E HA 0.342 4.686 4.350 -0.010 0.000 0.283 35 E C 0.293 176.962 176.600 0.114 0.000 1.080 35 E CA 0.400 56.835 56.400 0.058 0.000 0.867 35 E CB 0.259 30.004 29.700 0.075 0.000 1.056 35 E HN 0.762 nan 8.360 nan 0.000 0.404 36 N N 2.238 121.000 118.700 0.103 0.000 2.467 36 N HA 0.609 5.343 4.740 -0.010 0.000 0.262 36 N C 0.501 176.065 175.510 0.091 0.000 1.234 36 N CA -0.027 53.083 53.050 0.100 0.000 0.952 36 N CB 0.830 39.366 38.487 0.081 0.000 1.158 36 N HN 0.783 nan 8.380 nan 0.000 0.463 37 G N -0.678 108.163 108.800 0.068 0.000 2.841 37 G HA2 0.251 4.205 3.960 -0.010 0.000 0.684 37 G HA3 0.251 4.205 3.960 -0.010 0.000 0.684 37 G C -1.005 173.907 174.900 0.020 0.000 1.273 37 G CA -0.658 44.468 45.100 0.043 0.000 0.811 37 G HN 0.905 nan 8.290 nan 0.000 0.631 38 L N 1.826 123.042 121.223 -0.012 0.000 2.276 38 L HA 0.635 4.969 4.340 -0.010 0.000 0.286 38 L C 0.500 177.331 176.870 -0.065 0.000 1.061 38 L CA -0.669 54.149 54.840 -0.037 0.000 0.807 38 L CB 1.298 43.337 42.059 -0.034 0.000 1.177 38 L HN 0.457 nan 8.230 nan 0.000 0.429 39 I N 4.974 125.502 120.570 -0.070 0.000 2.405 39 I HA 0.238 4.402 4.170 -0.010 0.000 0.280 39 I C -1.634 174.438 176.117 -0.074 0.000 1.027 39 I CA -1.568 59.662 61.300 -0.117 0.000 1.161 39 I CB 1.524 39.452 38.000 -0.119 0.000 1.300 39 I HN 0.403 nan 8.210 nan 0.000 0.463 40 P HA -0.135 nan 4.420 nan 0.000 0.215 40 P C -0.763 176.637 177.300 0.167 0.000 1.157 40 P CA 1.601 64.715 63.100 0.024 0.000 0.874 40 P CB 0.036 31.745 31.700 0.015 0.000 0.790 41 Y N -7.227 113.057 120.300 -0.026 0.000 2.677 41 Y HA 0.376 4.920 4.550 -0.010 0.000 0.334 41 Y C 0.726 176.615 175.900 -0.019 0.000 1.196 41 Y CA -1.092 57.007 58.100 -0.002 0.000 1.059 41 Y CB -0.086 38.377 38.460 0.005 0.000 1.315 41 Y HN -0.389 nan 8.280 nan 0.000 0.455 42 L N 1.487 122.784 121.223 0.124 0.000 2.042 42 L HA -0.053 4.281 4.340 -0.010 0.000 0.210 42 L C 2.109 178.946 176.870 -0.055 0.000 1.076 42 L CA 1.954 56.801 54.840 0.012 0.000 0.749 42 L CB -0.487 41.630 42.059 0.097 0.000 0.893 42 L HN 1.108 nan 8.230 nan 0.000 0.432 43 G N -1.560 107.283 108.800 0.071 0.000 3.026 43 G HA2 -0.086 3.868 3.960 -0.010 0.000 0.208 43 G HA3 -0.086 3.868 3.960 -0.010 0.000 0.208 43 G C 0.463 175.246 174.900 -0.194 0.000 1.169 43 G CA -0.329 44.789 45.100 0.029 0.000 0.788 43 G HN 0.325 nan 8.290 nan 0.000 0.533 44 C N 0.416 119.304 119.300 -0.686 0.000 2.662 44 C HA 0.434 4.888 4.460 -0.010 0.000 0.420 44 C C 1.748 176.507 174.990 -0.385 0.000 1.314 44 C CA 0.622 59.157 59.018 -0.806 0.000 1.963 44 C CB -0.382 26.723 27.740 -1.058 0.000 2.686 44 C HN 1.515 nan 8.230 nan 0.000 0.609 45 A N 4.223 126.852 122.820 -0.318 0.000 2.945 45 A HA -0.218 4.096 4.320 -0.010 0.000 0.251 45 A C 1.064 178.513 177.584 -0.226 0.000 1.355 45 A CA 0.967 52.843 52.037 -0.270 0.000 0.905 45 A CB -2.105 16.868 19.000 -0.046 0.000 1.104 45 A HN 1.223 nan 8.150 nan 0.000 0.733 46 L N 0.229 121.327 121.223 -0.208 0.000 2.043 46 L HA -0.267 4.067 4.340 -0.010 0.000 0.212 46 L C 2.937 179.719 176.870 -0.147 0.000 1.075 46 L CA 3.080 57.841 54.840 -0.133 0.000 0.752 46 L CB -0.471 41.533 42.059 -0.092 0.000 0.891 46 L HN 0.797 nan 8.230 nan 0.000 0.432 47 Q N -1.964 117.674 119.800 -0.270 0.000 2.297 47 Q HA -0.227 4.107 4.340 -0.010 0.000 0.208 47 Q C 1.655 177.550 176.000 -0.174 0.000 0.981 47 Q CA 1.859 57.493 55.803 -0.282 0.000 0.876 47 Q CB -0.650 27.849 28.738 -0.400 0.000 0.921 47 Q HN 0.560 nan 8.270 nan 0.000 0.446 48 F N 0.061 119.986 119.950 -0.042 0.000 2.727 48 F HA 0.376 4.899 4.527 -0.006 0.000 0.302 48 F C 1.175 176.951 175.800 -0.040 0.000 1.097 48 F CA -0.094 57.881 58.000 -0.042 0.000 1.330 48 F CB 0.980 39.947 39.000 -0.054 0.000 1.084 48 F HN 0.300 nan 8.300 nan 0.000 0.578 49 G N 0.901 109.759 108.800 0.097 0.000 2.144 49 G HA2 -0.159 3.795 3.960 -0.010 0.000 0.218 49 G HA3 -0.159 3.795 3.960 -0.010 0.000 0.218 49 G C 0.256 175.171 174.900 0.025 0.000 0.988 49 G CA -0.305 44.826 45.100 0.051 0.000 0.659 49 G HN 0.538 nan 8.290 nan 0.000 0.522 50 A N -0.087 122.734 122.820 0.002 0.000 2.483 50 A HA 0.537 4.851 4.320 -0.010 0.000 0.238 50 A C 0.573 178.140 177.584 -0.029 0.000 1.070 50 A CA 0.827 52.837 52.037 -0.043 0.000 0.770 50 A CB 0.357 19.290 19.000 -0.113 0.000 1.008 50 A HN 0.919 nan 8.150 nan 0.000 0.497 51 N N 2.182 120.873 118.700 -0.014 0.000 2.621 51 N HA 0.286 5.020 4.740 -0.010 0.000 0.271 51 N C -2.560 172.975 175.510 0.042 0.000 1.181 51 N CA -1.568 51.493 53.050 0.019 0.000 0.805 51 N CB 1.726 40.235 38.487 0.037 0.000 1.351 51 N HN 0.101 nan 8.380 nan 0.000 0.539 52 P HA -0.135 nan 4.420 nan 0.000 0.216 52 P C 1.717 179.025 177.300 0.013 0.000 1.153 52 P CA 0.544 63.648 63.100 0.006 0.000 0.858 52 P CB 0.562 32.249 31.700 -0.022 0.000 0.789 53 L N 0.329 121.583 121.223 0.050 0.000 1.989 53 L HA -0.173 4.161 4.340 -0.010 0.000 0.211 53 L C 2.091 178.987 176.870 0.042 0.000 1.071 53 L CA 2.082 56.969 54.840 0.077 0.000 0.749 53 L CB -1.378 40.762 42.059 0.135 0.000 0.890 53 L HN -0.128 nan 8.230 nan 0.000 0.431 54 E N -1.017 119.214 120.200 0.053 0.000 2.204 54 E HA -0.232 4.113 4.350 -0.010 0.000 0.194 54 E C 2.085 178.692 176.600 0.011 0.000 0.989 54 E CA 1.121 57.539 56.400 0.030 0.000 0.824 54 E CB -0.467 29.256 29.700 0.038 0.000 0.756 54 E HN 0.568 nan 8.360 nan 0.000 0.477 55 F N 1.312 121.199 119.950 -0.105 0.000 2.113 55 F HA -0.117 4.405 4.527 -0.009 0.000 0.297 55 F C 2.067 177.745 175.800 -0.203 0.000 1.103 55 F CA 1.069 58.982 58.000 -0.145 0.000 1.248 55 F CB -0.239 38.674 39.000 -0.146 0.000 0.999 55 F HN -0.092 nan 8.300 nan 0.000 0.475 56 L N -0.154 120.902 121.223 -0.278 0.000 2.056 56 L HA -0.182 4.153 4.340 -0.010 0.000 0.207 56 L C 2.675 179.397 176.870 -0.247 0.000 1.078 56 L CA 1.323 55.954 54.840 -0.347 0.000 0.749 56 L CB -0.625 41.271 42.059 -0.271 0.000 0.901 56 L HN 0.057 nan 8.230 nan 0.000 0.433 57 R N -0.034 120.383 120.500 -0.137 0.000 2.080 57 R HA -0.188 4.146 4.340 -0.010 0.000 0.236 57 R C 2.429 178.611 176.300 -0.198 0.000 1.137 57 R CA 1.592 57.636 56.100 -0.094 0.000 0.943 57 R CB -0.587 29.695 30.300 -0.031 0.000 0.846 57 R HN 0.359 nan 8.270 nan 0.000 0.431 58 A N 1.335 124.001 122.820 -0.256 0.000 1.940 58 A HA -0.182 4.132 4.320 -0.010 0.000 0.219 58 A C 1.748 179.070 177.584 -0.436 0.000 1.176 58 A CA 1.541 53.404 52.037 -0.290 0.000 0.631 58 A CB -0.512 18.340 19.000 -0.246 0.000 0.814 58 A HN 0.326 nan 8.150 nan 0.000 0.446 59 N N -0.694 117.594 118.700 -0.686 0.000 2.331 59 N HA -0.143 4.591 4.740 -0.010 0.000 0.180 59 N C 1.899 176.966 175.510 -0.738 0.000 1.019 59 N CA 1.192 53.687 53.050 -0.925 0.000 0.881 59 N CB -0.203 37.210 38.487 -1.791 0.000 0.972 59 N HN 0.677 nan 8.380 nan 0.000 0.435 60 Q N 0.735 120.266 119.800 -0.450 0.000 2.084 60 Q HA -0.011 4.323 4.340 -0.010 0.000 0.202 60 Q C 2.000 177.895 176.000 -0.175 0.000 0.978 60 Q CA 1.097 56.828 55.803 -0.121 0.000 0.844 60 Q CB 0.170 28.913 28.738 0.008 0.000 0.898 60 Q HN 0.296 nan 8.270 nan 0.000 0.426 61 R N 0.033 120.410 120.500 -0.206 0.000 2.073 61 R HA -0.054 4.280 4.340 -0.010 0.000 0.229 61 R C 2.249 178.419 176.300 -0.217 0.000 1.120 61 R CA 0.970 56.963 56.100 -0.178 0.000 0.967 61 R CB -0.035 30.174 30.300 -0.151 0.000 0.862 61 R HN 0.109 nan 8.270 nan 0.000 0.436 62 K N -0.362 119.842 120.400 -0.327 0.000 2.057 62 K HA -0.112 4.202 4.320 -0.010 0.000 0.207 62 K C 1.533 177.835 176.600 -0.497 0.000 1.049 62 K CA 1.121 57.120 56.287 -0.480 0.000 0.931 62 K CB 0.026 32.069 32.500 -0.763 0.000 0.714 62 K HN 0.392 nan 8.250 nan 0.000 0.440 63 H N -1.362 117.619 119.070 -0.149 0.000 2.986 63 H HA 0.189 4.739 4.556 -0.010 0.000 0.267 63 H C 1.050 176.391 175.328 0.022 0.000 1.072 63 H CA 0.677 56.697 56.048 -0.046 0.000 1.202 63 H CB 1.157 30.903 29.762 -0.026 0.000 1.535 63 H HN 0.351 nan 8.280 nan 0.000 0.522 64 G N 0.992 109.824 108.800 0.053 0.000 2.632 64 G HA2 -0.288 3.666 3.960 -0.010 0.000 0.224 64 G HA3 -0.288 3.666 3.960 -0.010 0.000 0.224 64 G C 0.282 175.258 174.900 0.126 0.000 1.341 64 G CA 0.023 45.123 45.100 0.001 0.000 0.880 64 G HN 0.447 nan 8.290 nan 0.000 0.566 65 H N -0.809 118.383 119.070 0.204 0.000 2.551 65 H HA 0.301 4.851 4.556 -0.010 0.000 0.266 65 H C 0.914 176.285 175.328 0.072 0.000 0.977 65 H CA 1.468 57.622 56.048 0.177 0.000 1.163 65 H CB 0.154 29.998 29.762 0.137 0.000 1.381 65 H HN 0.345 nan 8.280 nan 0.000 0.581 66 V N 2.423 122.400 119.914 0.106 0.000 2.482 66 V HA 0.286 4.400 4.120 -0.010 0.000 0.295 66 V C -0.695 175.375 176.094 -0.040 0.000 1.026 66 V CA -0.797 61.380 62.300 -0.205 0.000 0.856 66 V CB 1.114 32.508 31.823 -0.714 0.000 1.001 66 V HN 0.157 nan 8.190 nan 0.000 0.424 67 F N 1.151 121.094 119.950 -0.012 0.000 2.662 67 F HA 0.902 5.423 4.527 -0.010 0.000 0.312 67 F C -0.419 175.439 175.800 0.096 0.000 1.113 67 F CA -0.885 57.100 58.000 -0.025 0.000 0.951 67 F CB 1.865 40.813 39.000 -0.087 0.000 1.344 67 F HN 0.203 nan 8.300 nan 0.000 0.462 68 T N 1.294 116.011 114.554 0.272 0.000 2.812 68 T HA 0.566 4.910 4.350 -0.010 0.000 0.282 68 T C -1.083 173.773 174.700 0.261 0.000 0.990 68 T CA -0.431 61.791 62.100 0.204 0.000 0.960 68 T CB 1.054 70.023 68.868 0.168 0.000 0.948 68 T HN 0.831 nan 8.240 nan 0.000 0.438 69 C N 2.526 121.994 119.300 0.281 0.000 2.435 69 C HA 0.851 5.305 4.460 -0.010 0.000 0.333 69 C C 0.864 175.903 174.990 0.082 0.000 1.202 69 C CA -1.147 58.029 59.018 0.262 0.000 1.830 69 C CB 0.656 28.653 27.740 0.429 0.000 2.326 69 C HN 1.027 nan 8.230 nan 0.000 0.507 70 K N 1.685 122.085 120.400 0.001 0.000 2.183 70 K HA 0.549 4.863 4.320 -0.010 0.000 0.272 70 K C -0.992 175.534 176.600 -0.124 0.000 1.113 70 K CA 0.043 56.182 56.287 -0.246 0.000 0.949 70 K CB 0.101 32.448 32.500 -0.255 0.000 1.365 70 K HN 0.614 nan 8.250 nan 0.000 0.420 71 L N 2.022 123.182 121.223 -0.106 0.000 2.356 71 L HA 0.577 4.911 4.340 -0.010 0.000 0.277 71 L C 0.372 177.235 176.870 -0.012 0.000 0.996 71 L CA -0.281 54.556 54.840 -0.006 0.000 0.822 71 L CB 1.260 43.375 42.059 0.093 0.000 1.256 71 L HN 0.829 nan 8.230 nan 0.000 0.413 72 M N 5.044 124.666 119.600 0.036 0.000 2.360 72 M HA -0.207 4.267 4.480 -0.010 0.000 0.202 72 M C 1.116 177.438 176.300 0.037 0.000 0.390 72 M CA 1.133 56.479 55.300 0.076 0.000 0.470 72 M CB -1.821 30.873 32.600 0.157 0.000 1.637 72 M HN 1.109 nan 8.290 nan 0.000 0.885 73 G N -0.543 108.240 108.800 -0.029 0.000 2.180 73 G HA2 -0.297 3.657 3.960 -0.010 0.000 0.263 73 G HA3 -0.297 3.657 3.960 -0.010 0.000 0.263 73 G C 0.190 175.033 174.900 -0.096 0.000 0.989 73 G CA 1.090 46.153 45.100 -0.061 0.000 0.692 73 G HN 0.447 nan 8.290 nan 0.000 0.526 74 K N -1.081 119.239 120.400 -0.132 0.000 2.306 74 K HA 0.588 4.902 4.320 -0.010 0.000 0.236 74 K C -0.801 175.567 176.600 -0.385 0.000 1.013 74 K CA -1.010 55.193 56.287 -0.139 0.000 0.857 74 K CB 1.045 33.529 32.500 -0.027 0.000 1.214 74 K HN 0.073 nan 8.250 nan 0.000 0.449 75 Y N 0.227 120.477 120.300 -0.084 0.000 2.404 75 Y HA 0.241 4.785 4.550 -0.010 0.000 0.344 75 Y C 0.032 175.725 175.900 -0.345 0.000 0.970 75 Y CA -0.619 57.372 58.100 -0.182 0.000 1.180 75 Y CB 1.153 39.510 38.460 -0.171 0.000 1.138 75 Y HN -0.007 nan 8.280 nan 0.000 0.510 76 V N 4.741 124.496 119.914 -0.266 0.000 2.334 76 V HA 0.212 4.326 4.120 -0.010 0.000 0.281 76 V C -0.377 175.438 176.094 -0.465 0.000 1.016 76 V CA -0.966 61.089 62.300 -0.409 0.000 0.832 76 V CB 0.444 32.021 31.823 -0.410 0.000 0.999 76 V HN 0.643 nan 8.190 nan 0.000 0.439 77 H N 5.026 123.924 119.070 -0.287 0.000 2.705 77 H HA 0.330 4.881 4.556 -0.009 0.000 0.291 77 H C -0.543 174.503 175.328 -0.471 0.000 1.085 77 H CA -0.313 55.565 56.048 -0.283 0.000 1.357 77 H CB 0.558 30.189 29.762 -0.218 0.000 1.419 77 H HN 0.439 nan 8.280 nan 0.000 0.462 78 F N 3.116 122.820 119.950 -0.409 0.000 2.420 78 F HA 0.150 4.671 4.527 -0.010 0.000 0.352 78 F C 0.507 176.004 175.800 -0.505 0.000 1.108 78 F CA -0.556 57.121 58.000 -0.537 0.000 1.162 78 F CB 0.547 39.004 39.000 -0.904 0.000 1.118 78 F HN 0.342 nan 8.300 nan 0.000 0.510 79 I N 2.961 123.435 120.570 -0.160 0.000 2.328 79 I HA 0.161 4.325 4.170 -0.010 0.000 0.287 79 I C 0.894 177.049 176.117 0.063 0.000 1.012 79 I CA -0.044 61.202 61.300 -0.090 0.000 1.195 79 I CB 1.278 39.211 38.000 -0.111 0.000 1.350 79 I HN 0.678 nan 8.210 nan 0.000 0.464 80 T N 0.632 115.288 114.554 0.169 0.000 3.040 80 T HA 0.195 4.539 4.350 -0.010 0.000 0.266 80 T C 0.709 175.553 174.700 0.240 0.000 1.005 80 T CA -0.292 61.998 62.100 0.316 0.000 0.906 80 T CB -0.214 68.875 68.868 0.370 0.000 1.082 80 T HN 0.301 nan 8.240 nan 0.000 0.531 81 N N 3.065 121.768 118.700 0.004 0.000 2.401 81 N HA 0.272 5.006 4.740 -0.010 0.000 0.255 81 N C -1.942 173.482 175.510 -0.144 0.000 1.110 81 N CA -2.284 50.544 53.050 -0.370 0.000 0.949 81 N CB 1.661 39.879 38.487 -0.448 0.000 1.110 81 N HN -0.018 nan 8.380 nan 0.000 0.490 82 P HA -0.147 nan 4.420 nan 0.000 0.217 82 P C 1.122 178.262 177.300 -0.266 0.000 1.148 82 P CA 1.235 63.936 63.100 -0.666 0.000 0.834 82 P CB 0.259 31.711 31.700 -0.413 0.000 0.783 83 L N -1.968 119.214 121.223 -0.068 0.000 2.478 83 L HA 0.007 4.342 4.340 -0.010 0.000 0.223 83 L C 1.749 178.765 176.870 0.244 0.000 1.140 83 L CA 0.918 55.819 54.840 0.102 0.000 0.842 83 L CB -0.495 41.607 42.059 0.071 0.000 0.953 83 L HN -0.065 nan 8.230 nan 0.000 0.452 84 S N -1.945 113.862 115.700 0.178 0.000 2.540 84 S HA 0.061 4.525 4.470 -0.010 0.000 0.218 84 S C 1.509 176.212 174.600 0.172 0.000 0.977 84 S CA -0.335 57.953 58.200 0.146 0.000 0.918 84 S CB 0.025 63.292 63.200 0.111 0.000 0.806 84 S HN 0.276 nan 8.310 nan 0.000 0.496 85 Y N 2.466 122.795 120.300 0.050 0.000 2.114 85 Y HA -0.250 4.294 4.550 -0.010 0.000 0.282 85 Y C 2.431 178.303 175.900 -0.047 0.000 1.165 85 Y CA 1.427 59.517 58.100 -0.018 0.000 1.148 85 Y CB -1.389 37.077 38.460 0.010 0.000 0.972 85 Y HN 0.641 nan 8.280 nan 0.000 0.504 86 H N -1.576 117.671 119.070 0.294 0.000 2.422 86 H HA -0.075 4.475 4.556 -0.010 0.000 0.298 86 H C 1.949 177.402 175.328 0.208 0.000 1.098 86 H CA 1.747 57.987 56.048 0.320 0.000 1.315 86 H CB -0.600 29.412 29.762 0.417 0.000 1.382 86 H HN -0.070 nan 8.280 nan 0.000 0.523 87 K N 0.192 120.329 120.400 -0.438 0.000 2.362 87 K HA 0.050 4.364 4.320 -0.010 0.000 0.200 87 K C 2.065 178.740 176.600 0.124 0.000 1.046 87 K CA 0.820 57.014 56.287 -0.155 0.000 0.952 87 K CB -0.147 32.262 32.500 -0.151 0.000 0.753 87 K HN 0.422 nan 8.250 nan 0.000 0.466 88 V N -0.045 119.889 119.914 0.034 0.000 3.085 88 V HA 0.158 4.272 4.120 -0.010 0.000 0.245 88 V C 1.746 177.755 176.094 -0.142 0.000 1.114 88 V CA 0.798 63.067 62.300 -0.051 0.000 1.108 88 V CB -0.147 31.534 31.823 -0.237 0.000 0.798 88 V HN 0.277 nan 8.190 nan 0.000 0.471 89 L N 0.740 121.879 121.223 -0.140 0.000 2.509 89 L HA 0.081 4.415 4.340 -0.010 0.000 0.222 89 L C 1.479 178.321 176.870 -0.047 0.000 1.123 89 L CA -0.054 54.658 54.840 -0.214 0.000 0.856 89 L CB -0.368 41.389 42.059 -0.503 0.000 0.985 89 L HN 0.532 nan 8.230 nan 0.000 0.456 90 C N -0.903 118.457 119.300 0.101 0.000 2.656 90 C HA 0.360 4.814 4.460 -0.010 0.000 0.391 90 C C 1.394 176.479 174.990 0.158 0.000 1.300 90 C CA -0.632 58.470 59.018 0.140 0.000 2.302 90 C CB -0.785 27.062 27.740 0.177 0.000 2.655 90 C HN 0.522 nan 8.230 nan 0.000 0.656 91 H N 0.367 119.491 119.070 0.090 0.000 3.216 91 H HA 0.555 5.105 4.556 -0.010 0.000 0.263 91 H C 0.833 176.215 175.328 0.090 0.000 1.601 91 H CA 0.306 56.408 56.048 0.090 0.000 1.509 91 H CB -0.681 29.102 29.762 0.035 0.000 1.759 91 H HN 1.305 nan 8.280 nan 0.000 0.533 92 G N 0.560 109.429 108.800 0.115 0.000 2.569 92 G HA2 0.253 4.207 3.960 -0.010 0.000 0.249 92 G HA3 0.253 4.207 3.960 -0.010 0.000 0.249 92 G C 0.841 175.566 174.900 -0.291 0.000 1.216 92 G CA -0.606 44.329 45.100 -0.276 0.000 0.845 92 G HN 0.573 nan 8.290 nan 0.000 0.568 93 K N 0.269 120.419 120.400 -0.416 0.000 2.296 93 K HA -0.008 4.306 4.320 -0.010 0.000 0.200 93 K C 0.951 177.162 176.600 -0.649 0.000 1.048 93 K CA 0.928 56.926 56.287 -0.482 0.000 0.966 93 K CB 0.024 32.166 32.500 -0.596 0.000 0.754 93 K HN 0.682 nan 8.250 nan 0.000 0.466 94 Y N -0.662 119.299 120.300 -0.565 0.000 2.555 94 Y HA 0.261 4.805 4.550 -0.010 0.000 0.259 94 Y C 0.187 175.895 175.900 -0.320 0.000 1.179 94 Y CA -0.555 57.179 58.100 -0.609 0.000 1.230 94 Y CB 0.179 37.866 38.460 -1.287 0.000 1.146 94 Y HN -0.168 nan 8.280 nan 0.000 0.526 95 F N 1.054 120.973 119.950 -0.051 0.000 2.415 95 F HA 0.232 4.753 4.527 -0.010 0.000 0.348 95 F C 0.065 175.935 175.800 0.117 0.000 1.119 95 F CA -1.163 56.869 58.000 0.053 0.000 1.069 95 F CB 0.950 40.007 39.000 0.095 0.000 1.124 95 F HN -0.079 nan 8.300 nan 0.000 0.472 96 D N 5.525 126.105 120.400 0.300 0.000 2.392 96 D HA 0.069 4.703 4.640 -0.010 0.000 0.228 96 D C 0.197 176.602 176.300 0.176 0.000 1.074 96 D CA -0.542 53.555 54.000 0.162 0.000 0.838 96 D CB 0.768 41.634 40.800 0.110 0.000 1.067 96 D HN 0.641 nan 8.370 nan 0.000 0.511 97 W N 3.840 125.180 121.300 0.067 0.000 3.316 97 W HA 0.299 4.953 4.660 -0.010 0.000 0.327 97 W C 0.260 176.772 176.519 -0.010 0.000 1.232 97 W CA -0.460 56.890 57.345 0.009 0.000 1.805 97 W CB 0.029 29.484 29.460 -0.009 0.000 1.090 97 W HN 0.272 nan 8.180 nan 0.000 0.654 98 K N 0.657 120.938 120.400 -0.198 0.000 2.511 98 K HA 0.012 4.326 4.320 -0.010 0.000 0.206 98 K C 1.927 178.426 176.600 -0.168 0.000 1.333 98 K CA 0.005 56.062 56.287 -0.382 0.000 0.957 98 K CB 0.418 32.524 32.500 -0.656 0.000 1.172 98 K HN -0.165 nan 8.250 nan 0.000 0.547 99 K N 1.015 121.448 120.400 0.057 0.000 2.001 99 K HA -0.192 4.122 4.320 -0.010 0.000 0.214 99 K C 1.859 178.574 176.600 0.190 0.000 1.050 99 K CA 1.781 58.177 56.287 0.181 0.000 0.934 99 K CB -0.225 32.371 32.500 0.160 0.000 0.718 99 K HN 0.056 nan 8.250 nan 0.000 0.443 100 F N 0.948 120.938 119.950 0.066 0.000 2.134 100 F HA -0.198 4.322 4.527 -0.011 0.000 0.299 100 F C 2.361 178.213 175.800 0.086 0.000 1.097 100 F CA 2.125 60.165 58.000 0.067 0.000 1.264 100 F CB -0.335 38.698 39.000 0.055 0.000 1.001 100 F HN 0.277 nan 8.300 nan 0.000 0.479 101 H N -0.614 118.531 119.070 0.126 0.000 2.363 101 H HA -0.099 4.451 4.556 -0.010 0.000 0.301 101 H C 2.121 177.462 175.328 0.021 0.000 1.074 101 H CA 2.186 58.261 56.048 0.045 0.000 1.354 101 H CB -0.659 29.131 29.762 0.045 0.000 1.397 101 H HN 0.366 nan 8.280 nan 0.000 0.516 102 F N 0.042 120.009 119.950 0.029 0.000 2.095 102 F HA -0.252 4.269 4.527 -0.010 0.000 0.298 102 F C 2.780 178.510 175.800 -0.117 0.000 1.104 102 F CA 0.677 58.666 58.000 -0.018 0.000 1.232 102 F CB -0.360 38.658 39.000 0.029 0.000 0.987 102 F HN 0.330 nan 8.300 nan 0.000 0.475 103 A N -0.600 122.240 122.820 0.033 0.000 1.933 103 A HA -0.165 4.149 4.320 -0.010 0.000 0.218 103 A C 2.111 179.538 177.584 -0.260 0.000 1.175 103 A CA 2.160 54.124 52.037 -0.120 0.000 0.628 103 A CB -1.175 17.735 19.000 -0.150 0.000 0.814 103 A HN 0.329 nan 8.150 nan 0.000 0.444 104 T N -0.715 113.606 114.554 -0.388 0.000 2.821 104 T HA -0.109 4.235 4.350 -0.010 0.000 0.267 104 T C 2.303 176.821 174.700 -0.302 0.000 1.046 104 T CA 1.637 63.484 62.100 -0.421 0.000 1.139 104 T CB -0.250 68.338 68.868 -0.466 0.000 0.871 104 T HN 0.580 nan 8.240 nan 0.000 0.454 105 S N 1.122 116.686 115.700 -0.227 0.000 2.356 105 S HA -0.094 4.370 4.470 -0.010 0.000 0.223 105 S C 2.433 177.001 174.600 -0.053 0.000 1.032 105 S CA 1.444 59.671 58.200 0.045 0.000 1.005 105 S CB -0.596 62.675 63.200 0.118 0.000 0.867 105 S HN 0.494 nan 8.310 nan 0.000 0.449 106 A N 1.628 124.265 122.820 -0.306 0.000 1.873 106 A HA -0.194 4.120 4.320 -0.010 0.000 0.218 106 A C 2.208 179.578 177.584 -0.357 0.000 1.193 106 A CA 1.995 53.694 52.037 -0.562 0.000 0.629 106 A CB -0.768 18.040 19.000 -0.321 0.000 0.826 106 A HN 0.661 nan 8.150 nan 0.000 0.447 107 K N -0.803 119.431 120.400 -0.277 0.000 2.026 107 K HA -0.050 4.264 4.320 -0.010 0.000 0.208 107 K C 2.343 178.767 176.600 -0.294 0.000 1.048 107 K CA 1.220 57.351 56.287 -0.260 0.000 0.929 107 K CB -0.299 32.033 32.500 -0.280 0.000 0.713 107 K HN 0.460 nan 8.250 nan 0.000 0.439 108 A N 0.207 122.791 122.820 -0.393 0.000 1.930 108 A HA -0.030 4.285 4.320 -0.010 0.000 0.215 108 A C 1.736 179.054 177.584 -0.443 0.000 1.176 108 A CA 1.048 52.709 52.037 -0.627 0.000 0.632 108 A CB -0.329 17.973 19.000 -1.163 0.000 0.819 108 A HN 0.203 nan 8.150 nan 0.000 0.445 109 F N -0.966 118.953 119.950 -0.050 0.000 2.656 109 F HA 0.367 4.889 4.527 -0.009 0.000 0.291 109 F C 1.583 177.372 175.800 -0.020 0.000 1.122 109 F CA 0.692 58.726 58.000 0.057 0.000 1.427 109 F CB 0.258 39.380 39.000 0.203 0.000 1.125 109 F HN 0.323 nan 8.300 nan 0.000 0.583 110 G N 1.617 110.426 108.800 0.017 0.000 2.545 110 G HA2 -0.187 3.767 3.960 -0.010 0.000 0.279 110 G HA3 -0.187 3.767 3.960 -0.010 0.000 0.279 110 G C -0.651 174.259 174.900 0.015 0.000 1.131 110 G CA 0.106 45.188 45.100 -0.030 0.000 1.100 110 G HN 0.718 nan 8.290 nan 0.000 0.525 111 H N -2.351 116.708 119.070 -0.018 0.000 2.985 111 H HA 0.833 5.383 4.556 -0.010 0.000 0.360 111 H C 0.296 175.594 175.328 -0.051 0.000 1.221 111 H CA -1.252 54.748 56.048 -0.079 0.000 1.121 111 H CB 0.902 30.541 29.762 -0.205 0.000 1.854 111 H HN 0.300 nan 8.280 nan 0.000 0.551 112 R N 0.257 120.844 120.500 0.146 0.000 2.726 112 R HA 0.266 4.600 4.340 -0.010 0.000 0.272 112 R C 0.099 176.550 176.300 0.252 0.000 1.097 112 R CA -0.338 55.855 56.100 0.155 0.000 1.198 112 R CB 0.641 31.062 30.300 0.202 0.000 1.114 112 R HN 0.673 nan 8.270 nan 0.000 0.550 113 S N 0.817 116.604 115.700 0.145 0.000 2.560 113 S HA 0.059 4.523 4.470 -0.010 0.000 0.284 113 S C 1.119 175.803 174.600 0.140 0.000 1.327 113 S CA -0.491 57.764 58.200 0.092 0.000 1.055 113 S CB 0.253 63.443 63.200 -0.017 0.000 0.868 113 S HN 0.571 nan 8.310 nan 0.000 0.506 114 I N 0.428 121.003 120.570 0.008 0.000 4.025 114 I HA 0.405 4.569 4.170 -0.010 0.000 0.336 114 I C 0.159 175.980 176.117 -0.493 0.000 1.390 114 I CA -0.494 60.794 61.300 -0.020 0.000 1.099 114 I CB 0.089 38.136 38.000 0.079 0.000 1.049 114 I HN 0.377 nan 8.210 nan 0.000 0.394 115 D N 4.134 124.051 120.400 -0.805 0.000 2.382 115 D HA 0.104 4.738 4.640 -0.010 0.000 0.259 115 D C -1.430 174.655 176.300 -0.359 0.000 1.224 115 D CA -1.762 51.717 54.000 -0.867 0.000 0.894 115 D CB 1.616 42.062 40.800 -0.590 0.000 1.127 115 D HN 0.052 nan 8.370 nan 0.000 0.487 116 P HA -0.154 nan 4.420 nan 0.000 0.218 116 P C 1.485 178.713 177.300 -0.120 0.000 1.146 116 P CA 0.905 63.914 63.100 -0.151 0.000 0.813 116 P CB 0.051 31.692 31.700 -0.098 0.000 0.778 117 M N -0.811 118.721 119.600 -0.112 0.000 2.460 117 M HA -0.111 4.363 4.480 -0.010 0.000 0.263 117 M C 0.202 176.458 176.300 -0.073 0.000 1.071 117 M CA 1.625 56.880 55.300 -0.074 0.000 1.096 117 M CB -0.151 32.418 32.600 -0.051 0.000 1.408 117 M HN -0.224 nan 8.290 nan 0.000 0.463 118 D N -0.406 119.936 120.400 -0.095 0.000 2.340 118 D HA 0.238 4.872 4.640 -0.010 0.000 0.217 118 D C 1.217 177.467 176.300 -0.084 0.000 1.081 118 D CA 0.846 54.800 54.000 -0.076 0.000 0.842 118 D CB 0.170 40.928 40.800 -0.070 0.000 0.934 118 D HN 0.497 nan 8.370 nan 0.000 0.511 119 G N 1.552 110.289 108.800 -0.105 0.000 2.155 119 G HA2 -0.328 3.626 3.960 -0.010 0.000 0.257 119 G HA3 -0.328 3.626 3.960 -0.010 0.000 0.257 119 G C 1.093 175.894 174.900 -0.165 0.000 0.983 119 G CA 0.214 45.244 45.100 -0.116 0.000 0.676 119 G HN 0.247 nan 8.290 nan 0.000 0.528 120 N N -0.608 117.966 118.700 -0.210 0.000 2.395 120 N HA 0.128 4.862 4.740 -0.010 0.000 0.175 120 N C 0.847 176.006 175.510 -0.586 0.000 1.029 120 N CA 1.441 54.264 53.050 -0.378 0.000 0.897 120 N CB 0.476 38.778 38.487 -0.308 0.000 0.991 120 N HN 0.518 nan 8.380 nan 0.000 0.441 121 T N -1.467 112.853 114.554 -0.390 0.000 2.868 121 T HA 0.296 4.640 4.350 -0.010 0.000 0.306 121 T C 0.303 174.892 174.700 -0.185 0.000 1.224 121 T CA -0.503 61.403 62.100 -0.323 0.000 1.012 121 T CB 1.435 70.135 68.868 -0.279 0.000 1.221 121 T HN 0.113 nan 8.240 nan 0.000 0.499 122 T N -0.734 113.736 114.554 -0.140 0.000 3.054 122 T HA 0.334 4.679 4.350 -0.010 0.000 0.255 122 T C 0.493 175.157 174.700 -0.061 0.000 1.035 122 T CA -0.223 61.822 62.100 -0.091 0.000 0.941 122 T CB -0.009 68.814 68.868 -0.076 0.000 1.026 122 T HN 0.597 nan 8.240 nan 0.000 0.533 123 E N 2.258 122.421 120.200 -0.061 0.000 2.360 123 E HA 0.076 4.420 4.350 -0.010 0.000 0.269 123 E C -0.508 176.080 176.600 -0.020 0.000 1.022 123 E CA -0.494 55.887 56.400 -0.032 0.000 0.887 123 E CB 0.359 30.044 29.700 -0.024 0.000 0.990 123 E HN 0.200 nan 8.360 nan 0.000 0.426 124 N N 5.248 123.946 118.700 -0.004 0.000 2.469 124 N HA 0.040 4.774 4.740 -0.010 0.000 0.239 124 N C 0.973 176.472 175.510 -0.019 0.000 1.053 124 N CA -0.228 52.835 53.050 0.022 0.000 0.937 124 N CB 0.279 38.792 38.487 0.044 0.000 1.163 124 N HN 0.626 nan 8.380 nan 0.000 0.509 125 I N 0.982 121.533 120.570 -0.031 0.000 2.361 125 I HA -0.163 4.001 4.170 -0.010 0.000 0.251 125 I C 1.875 177.754 176.117 -0.398 0.000 1.133 125 I CA 1.562 62.705 61.300 -0.262 0.000 1.413 125 I CB -1.000 36.888 38.000 -0.186 0.000 1.073 125 I HN 0.363 nan 8.210 nan 0.000 0.424 126 N N 1.707 120.407 118.700 -0.000 0.000 2.120 126 N HA -0.300 4.435 4.740 -0.010 0.000 0.188 126 N C 1.740 177.325 175.510 0.125 0.000 1.024 126 N CA 1.925 55.088 53.050 0.188 0.000 0.852 126 N CB -0.954 37.715 38.487 0.304 0.000 1.003 126 N HN 0.656 nan 8.380 nan 0.000 0.424 127 D N -0.235 120.205 120.400 0.067 0.000 2.123 127 D HA -0.109 4.525 4.640 -0.010 0.000 0.196 127 D C 1.925 178.235 176.300 0.017 0.000 0.992 127 D CA 2.024 56.058 54.000 0.056 0.000 0.833 127 D CB -0.528 40.300 40.800 0.046 0.000 0.954 127 D HN 0.441 nan 8.370 nan 0.000 0.455 128 T N -0.669 113.836 114.554 -0.083 0.000 2.746 128 T HA -0.110 4.234 4.350 -0.010 0.000 0.267 128 T C 1.877 176.565 174.700 -0.021 0.000 1.039 128 T CA 1.072 63.106 62.100 -0.110 0.000 1.142 128 T CB -0.527 68.197 68.868 -0.240 0.000 0.866 128 T HN 0.238 nan 8.240 nan 0.000 0.444 129 F N 0.693 120.686 119.950 0.071 0.000 2.098 129 F HA 0.078 4.599 4.527 -0.010 0.000 0.294 129 F C 2.312 178.133 175.800 0.035 0.000 1.107 129 F CA 0.462 58.494 58.000 0.053 0.000 1.234 129 F CB -0.402 38.646 39.000 0.081 0.000 1.002 129 F HN 0.047 nan 8.300 nan 0.000 0.472 130 I N 0.326 121.043 120.570 0.244 0.000 2.151 130 I HA -0.380 3.784 4.170 -0.010 0.000 0.243 130 I C 2.698 178.871 176.117 0.092 0.000 1.080 130 I CA 1.598 62.982 61.300 0.140 0.000 1.339 130 I CB -0.535 37.536 38.000 0.119 0.000 1.039 130 I HN -0.003 nan 8.210 nan 0.000 0.409 131 K N 0.598 121.045 120.400 0.080 0.000 2.097 131 K HA -0.168 4.146 4.320 -0.010 0.000 0.206 131 K C 1.900 178.524 176.600 0.041 0.000 1.049 131 K CA 2.013 58.331 56.287 0.051 0.000 0.933 131 K CB -0.994 31.528 32.500 0.038 0.000 0.717 131 K HN 0.711 nan 8.250 nan 0.000 0.442 132 T N -2.530 112.053 114.554 0.047 0.000 3.054 132 T HA 0.312 4.656 4.350 -0.010 0.000 0.255 132 T C 1.489 176.172 174.700 -0.028 0.000 1.035 132 T CA 0.069 62.176 62.100 0.011 0.000 0.941 132 T CB 0.159 69.036 68.868 0.014 0.000 1.026 132 T HN 0.287 nan 8.240 nan 0.000 0.533 133 L N -0.224 121.001 121.223 0.003 0.000 2.766 133 L HA 0.449 4.783 4.340 -0.010 0.000 0.242 133 L C 0.516 177.371 176.870 -0.024 0.000 1.136 133 L CA -0.042 54.774 54.840 -0.040 0.000 0.933 133 L CB 0.328 42.388 42.059 0.003 0.000 1.241 133 L HN 0.228 nan 8.230 nan 0.000 0.522 134 Q N -1.694 118.105 119.800 -0.002 0.000 2.605 134 Q HA 0.620 4.955 4.340 -0.010 0.000 0.296 134 Q C 0.302 176.313 176.000 0.017 0.000 1.056 134 Q CA -0.199 55.608 55.803 0.007 0.000 0.778 134 Q CB 2.222 30.968 28.738 0.014 0.000 1.497 134 Q HN 0.073 nan 8.270 nan 0.000 0.443 135 G N 0.424 109.241 108.800 0.028 0.000 2.547 135 G HA2 -0.400 3.554 3.960 -0.010 0.000 0.271 135 G HA3 -0.400 3.554 3.960 -0.010 0.000 0.271 135 G C 0.538 175.471 174.900 0.055 0.000 1.209 135 G CA 0.656 45.785 45.100 0.049 0.000 0.959 135 G HN 0.887 nan 8.290 nan 0.000 0.563 136 H N 1.569 120.637 119.070 -0.004 0.000 2.387 136 H HA 0.018 4.568 4.556 -0.010 0.000 0.299 136 H C 2.904 178.220 175.328 -0.020 0.000 1.090 136 H CA 2.524 58.565 56.048 -0.010 0.000 1.332 136 H CB -0.546 29.206 29.762 -0.016 0.000 1.386 136 H HN 0.889 nan 8.280 nan 0.000 0.516 137 A N 1.626 124.423 122.820 -0.039 0.000 1.883 137 A HA -0.179 4.135 4.320 -0.010 0.000 0.217 137 A C 2.556 180.041 177.584 -0.166 0.000 1.186 137 A CA 1.579 53.551 52.037 -0.107 0.000 0.624 137 A CB -0.965 18.014 19.000 -0.035 0.000 0.822 137 A HN 0.456 nan 8.150 nan 0.000 0.444 138 L N 0.556 121.720 121.223 -0.099 0.000 2.079 138 L HA -0.205 4.129 4.340 -0.010 0.000 0.210 138 L C 1.728 178.574 176.870 -0.039 0.000 1.081 138 L CA 2.539 57.346 54.840 -0.054 0.000 0.752 138 L CB -0.962 41.111 42.059 0.023 0.000 0.896 138 L HN 0.377 nan 8.230 nan 0.000 0.433 139 N N -0.272 118.366 118.700 -0.104 0.000 2.084 139 N HA -0.167 4.567 4.740 -0.010 0.000 0.190 139 N C 2.062 177.486 175.510 -0.144 0.000 1.030 139 N CA 1.752 54.735 53.050 -0.111 0.000 0.849 139 N CB -0.717 37.675 38.487 -0.159 0.000 1.012 139 N HN 0.644 nan 8.380 nan 0.000 0.423 140 S N 0.733 116.284 115.700 -0.248 0.000 2.368 140 S HA -0.012 4.452 4.470 -0.010 0.000 0.224 140 S C 2.081 176.597 174.600 -0.139 0.000 1.029 140 S CA 0.552 58.632 58.200 -0.199 0.000 0.988 140 S CB -0.773 62.281 63.200 -0.244 0.000 0.838 140 S HN 0.215 nan 8.310 nan 0.000 0.462 141 L N 1.271 122.389 121.223 -0.176 0.000 2.012 141 L HA -0.138 4.196 4.340 -0.010 0.000 0.210 141 L C 3.056 179.936 176.870 0.016 0.000 1.073 141 L CA 1.882 56.593 54.840 -0.215 0.000 0.748 141 L CB -1.309 40.430 42.059 -0.532 0.000 0.891 141 L HN 0.400 nan 8.230 nan 0.000 0.431 142 T N -1.557 113.063 114.554 0.111 0.000 2.746 142 T HA -0.239 4.105 4.350 -0.010 0.000 0.267 142 T C 1.906 176.651 174.700 0.075 0.000 1.039 142 T CA 1.629 63.848 62.100 0.198 0.000 1.142 142 T CB -0.159 68.774 68.868 0.108 0.000 0.866 142 T HN 0.301 nan 8.240 nan 0.000 0.444 143 E N 0.846 121.050 120.200 0.007 0.000 2.072 143 E HA -0.111 4.233 4.350 -0.010 0.000 0.191 143 E C 2.604 179.207 176.600 0.004 0.000 0.985 143 E CA 1.320 57.713 56.400 -0.012 0.000 0.801 143 E CB -0.717 28.960 29.700 -0.037 0.000 0.750 143 E HN 0.559 nan 8.360 nan 0.000 0.452 144 S N -0.736 114.964 115.700 -0.001 0.000 2.368 144 S HA -0.208 4.256 4.470 -0.010 0.000 0.225 144 S C 2.050 176.675 174.600 0.042 0.000 1.030 144 S CA 1.863 60.066 58.200 0.004 0.000 0.999 144 S CB -0.443 62.739 63.200 -0.031 0.000 0.844 144 S HN 0.438 nan 8.310 nan 0.000 0.459 145 M N 0.958 120.613 119.600 0.092 0.000 2.086 145 M HA 0.063 4.537 4.480 -0.010 0.000 0.261 145 M C 2.012 178.355 176.300 0.072 0.000 1.067 145 M CA 1.793 57.165 55.300 0.120 0.000 1.116 145 M CB -0.643 32.092 32.600 0.225 0.000 1.348 145 M HN 0.459 nan 8.290 nan 0.000 0.407 146 M N 0.256 119.887 119.600 0.052 0.000 2.108 146 M HA -0.172 4.302 4.480 -0.010 0.000 0.261 146 M C 1.788 178.109 176.300 0.035 0.000 1.066 146 M CA 2.195 57.511 55.300 0.027 0.000 1.107 146 M CB -0.708 31.893 32.600 0.001 0.000 1.356 146 M HN 0.324 nan 8.290 nan 0.000 0.406 147 E N 0.167 120.388 120.200 0.035 0.000 2.051 147 E HA -0.143 4.201 4.350 -0.010 0.000 0.192 147 E C 1.914 178.548 176.600 0.057 0.000 0.991 147 E CA 1.436 57.860 56.400 0.040 0.000 0.799 147 E CB -1.001 28.716 29.700 0.028 0.000 0.748 147 E HN 0.680 nan 8.360 nan 0.000 0.449 148 N N 0.290 119.025 118.700 0.058 0.000 2.166 148 N HA -0.030 4.704 4.740 -0.010 0.000 0.186 148 N C 1.960 177.523 175.510 0.088 0.000 1.019 148 N CA 0.931 54.024 53.050 0.071 0.000 0.856 148 N CB -0.301 38.225 38.487 0.066 0.000 0.993 148 N HN 0.254 nan 8.380 nan 0.000 0.426 149 L N 1.279 122.554 121.223 0.087 0.000 2.083 149 L HA -0.168 4.166 4.340 -0.010 0.000 0.209 149 L C 2.384 179.337 176.870 0.137 0.000 1.083 149 L CA 1.142 56.048 54.840 0.109 0.000 0.752 149 L CB -0.271 41.844 42.059 0.094 0.000 0.899 149 L HN 0.193 nan 8.230 nan 0.000 0.433 150 Q N -0.614 119.261 119.800 0.125 0.000 2.123 150 Q HA -0.144 4.190 4.340 -0.010 0.000 0.199 150 Q C 2.322 178.441 176.000 0.198 0.000 0.966 150 Q CA 0.981 56.902 55.803 0.197 0.000 0.845 150 Q CB -0.031 28.805 28.738 0.164 0.000 0.907 150 Q HN 0.442 nan 8.270 nan 0.000 0.439 151 R N 0.292 120.873 120.500 0.135 0.000 2.096 151 R HA -0.105 4.229 4.340 -0.010 0.000 0.235 151 R C 2.139 178.523 176.300 0.139 0.000 1.127 151 R CA 1.175 57.344 56.100 0.115 0.000 0.968 151 R CB -0.232 30.120 30.300 0.088 0.000 0.861 151 R HN 0.275 nan 8.270 nan 0.000 0.440 152 I N 0.054 120.718 120.570 0.156 0.000 2.333 152 I HA -0.195 3.969 4.170 -0.010 0.000 0.246 152 I C 2.264 178.522 176.117 0.234 0.000 1.106 152 I CA 1.191 62.590 61.300 0.165 0.000 1.411 152 I CB -0.040 38.041 38.000 0.135 0.000 1.082 152 I HN 0.102 nan 8.210 nan 0.000 0.420 153 M N -0.345 119.438 119.600 0.305 0.000 2.419 153 M HA -0.002 4.472 4.480 -0.010 0.000 0.264 153 M C 1.145 177.797 176.300 0.586 0.000 1.082 153 M CA 0.862 56.446 55.300 0.474 0.000 1.119 153 M CB -0.011 32.888 32.600 0.499 0.000 1.398 153 M HN 0.046 nan 8.290 nan 0.000 0.453 166 W N 1.196 122.416 121.300 -0.135 0.000 2.266 166 W HA 0.502 5.156 4.660 -0.010 0.000 0.317 166 W C -0.089 176.229 176.519 -0.336 0.000 1.310 166 W CA -0.040 57.158 57.345 -0.244 0.000 1.207 166 W CB 1.545 30.891 29.460 -0.190 0.000 1.199 166 W HN 0.474 nan 8.180 nan 0.000 0.544 167 V N 3.986 123.693 119.914 -0.346 0.000 2.384 167 V HA 0.345 4.459 4.120 -0.010 0.000 0.287 167 V C 0.106 175.873 176.094 -0.546 0.000 1.020 167 V CA -0.826 61.163 62.300 -0.519 0.000 0.850 167 V CB 1.350 32.679 31.823 -0.822 0.000 0.987 167 V HN 0.442 nan 8.190 nan 0.000 0.436 168 T N 5.182 119.583 114.554 -0.256 0.000 2.837 168 T HA 0.613 4.957 4.350 -0.010 0.000 0.285 168 T C -0.385 174.292 174.700 -0.038 0.000 0.984 168 T CA -0.300 61.701 62.100 -0.165 0.000 1.049 168 T CB 1.210 70.020 68.868 -0.096 0.000 0.947 168 T HN 0.841 nan 8.240 nan 0.000 0.472 169 E N 0.706 120.950 120.200 0.073 0.000 2.388 169 E HA 0.484 4.828 4.350 -0.010 0.000 0.280 169 E C -0.284 176.522 176.600 0.343 0.000 1.019 169 E CA -0.867 55.673 56.400 0.234 0.000 0.806 169 E CB 1.302 31.237 29.700 0.391 0.000 1.246 169 E HN 0.753 nan 8.360 nan 0.000 0.443 170 G N 2.447 111.408 108.800 0.268 0.000 2.305 170 G HA2 0.009 3.963 3.960 -0.010 0.000 0.243 170 G HA3 0.009 3.963 3.960 -0.010 0.000 0.243 170 G C 0.607 175.706 174.900 0.332 0.000 1.288 170 G CA 0.026 45.272 45.100 0.243 0.000 0.901 170 G HN 0.663 nan 8.290 nan 0.000 0.516 171 M N 3.020 122.763 119.600 0.237 0.000 2.200 171 M HA -0.063 4.411 4.480 -0.010 0.000 0.265 171 M C 2.002 178.426 176.300 0.207 0.000 1.066 171 M CA 1.231 56.532 55.300 0.002 0.000 1.127 171 M CB -0.123 32.311 32.600 -0.277 0.000 1.379 171 M HN 0.751 nan 8.290 nan 0.000 0.420 172 Y N 0.016 120.332 120.300 0.026 0.000 2.145 172 Y HA -0.258 4.287 4.550 -0.009 0.000 0.286 172 Y C 2.852 178.775 175.900 0.038 0.000 1.145 172 Y CA 2.303 60.309 58.100 -0.156 0.000 1.148 172 Y CB -0.498 37.620 38.460 -0.570 0.000 0.981 172 Y HN 0.365 nan 8.280 nan 0.000 0.507 173 S N -0.441 115.398 115.700 0.232 0.000 2.400 173 S HA -0.271 4.193 4.470 -0.010 0.000 0.232 173 S C 2.003 176.723 174.600 0.199 0.000 1.025 173 S CA 1.569 59.884 58.200 0.191 0.000 0.993 173 S CB -0.922 62.369 63.200 0.152 0.000 0.808 173 S HN 0.551 nan 8.310 nan 0.000 0.478 174 F N 1.469 121.487 119.950 0.114 0.000 2.128 174 F HA -0.044 4.477 4.527 -0.010 0.000 0.295 174 F C 2.501 178.324 175.800 0.038 0.000 1.100 174 F CA 1.566 59.637 58.000 0.118 0.000 1.260 174 F CB -0.854 38.280 39.000 0.223 0.000 1.009 174 F HN 0.306 nan 8.300 nan 0.000 0.476 175 C N -0.306 119.029 119.300 0.059 0.000 2.425 175 C HA -0.187 4.267 4.460 -0.010 0.000 0.277 175 C C 2.553 177.345 174.990 -0.330 0.000 1.280 175 C CA 1.087 59.950 59.018 -0.259 0.000 1.744 175 C CB -1.705 25.840 27.740 -0.324 0.000 1.989 175 C HN 0.631 nan 8.230 nan 0.000 0.491 176 Y N 1.343 121.439 120.300 -0.340 0.000 2.097 176 Y HA -0.241 4.303 4.550 -0.010 0.000 0.282 176 Y C 2.868 178.692 175.900 -0.126 0.000 1.152 176 Y CA 1.624 59.578 58.100 -0.243 0.000 1.136 176 Y CB -0.204 38.146 38.460 -0.183 0.000 0.975 176 Y HN 0.225 nan 8.280 nan 0.000 0.498 177 R N -0.742 119.812 120.500 0.091 0.000 2.097 177 R HA -0.225 4.109 4.340 -0.010 0.000 0.236 177 R C 2.077 178.375 176.300 -0.004 0.000 1.135 177 R CA 2.105 58.224 56.100 0.032 0.000 0.934 177 R CB -1.047 29.220 30.300 -0.055 0.000 0.846 177 R HN 0.247 nan 8.270 nan 0.000 0.431 178 V N 1.021 120.832 119.914 -0.172 0.000 2.270 178 V HA -0.245 3.869 4.120 -0.010 0.000 0.245 178 V C 2.448 178.492 176.094 -0.085 0.000 1.043 178 V CA 1.593 63.805 62.300 -0.147 0.000 1.014 178 V CB -0.337 31.339 31.823 -0.245 0.000 0.645 178 V HN 0.294 nan 8.190 nan 0.000 0.447 179 M N -1.164 118.321 119.600 -0.191 0.000 2.200 179 M HA -0.086 4.388 4.480 -0.010 0.000 0.265 179 M C 2.169 178.399 176.300 -0.117 0.000 1.066 179 M CA 1.653 56.825 55.300 -0.213 0.000 1.127 179 M CB -1.270 31.098 32.600 -0.387 0.000 1.379 179 M HN 0.418 nan 8.290 nan 0.000 0.420 180 F N 1.528 121.377 119.950 -0.168 0.000 2.095 180 F HA -0.243 4.279 4.527 -0.009 0.000 0.298 180 F C 2.485 178.285 175.800 0.000 0.000 1.104 180 F CA 2.245 60.181 58.000 -0.107 0.000 1.232 180 F CB -0.288 38.701 39.000 -0.017 0.000 0.987 180 F HN 0.283 nan 8.300 nan 0.000 0.475 181 E N 0.077 120.351 120.200 0.124 0.000 2.051 181 E HA -0.199 4.145 4.350 -0.010 0.000 0.192 181 E C 2.252 178.879 176.600 0.045 0.000 0.991 181 E CA 1.108 57.565 56.400 0.095 0.000 0.799 181 E CB -0.361 29.419 29.700 0.132 0.000 0.748 181 E HN 0.451 nan 8.360 nan 0.000 0.449 182 A N 0.657 123.491 122.820 0.022 0.000 1.877 182 A HA -0.083 4.231 4.320 -0.010 0.000 0.216 182 A C 2.430 180.021 177.584 0.012 0.000 1.186 182 A CA 1.749 53.805 52.037 0.032 0.000 0.620 182 A CB -1.202 17.817 19.000 0.032 0.000 0.822 182 A HN 0.458 nan 8.150 nan 0.000 0.443 183 G N -2.159 106.610 108.800 -0.051 0.000 2.408 183 G HA2 -0.206 3.748 3.960 -0.010 0.000 0.217 183 G HA3 -0.206 3.748 3.960 -0.010 0.000 0.217 183 G C 1.546 176.402 174.900 -0.074 0.000 1.150 183 G CA 1.140 46.207 45.100 -0.055 0.000 0.776 183 G HN 0.553 nan 8.290 nan 0.000 0.542 184 Y N 1.029 121.166 120.300 -0.272 0.000 2.145 184 Y HA -0.014 4.530 4.550 -0.010 0.000 0.286 184 Y C 2.584 178.511 175.900 0.046 0.000 1.145 184 Y CA 1.397 59.403 58.100 -0.156 0.000 1.148 184 Y CB -0.120 38.093 38.460 -0.412 0.000 0.981 184 Y HN 0.083 nan 8.280 nan 0.000 0.507 185 L N -1.185 120.132 121.223 0.156 0.000 2.141 185 L HA -0.192 4.142 4.340 -0.010 0.000 0.209 185 L C 2.241 179.111 176.870 0.001 0.000 1.094 185 L CA 1.580 56.490 54.840 0.117 0.000 0.763 185 L CB -0.822 41.318 42.059 0.135 0.000 0.908 185 L HN 0.206 nan 8.230 nan 0.000 0.437 186 T N 0.084 114.624 114.554 -0.023 0.000 2.777 186 T HA -0.077 4.267 4.350 -0.010 0.000 0.266 186 T C 1.907 176.487 174.700 -0.200 0.000 1.040 186 T CA 1.028 63.088 62.100 -0.067 0.000 1.141 186 T CB 0.094 68.971 68.868 0.014 0.000 0.868 186 T HN 0.087 nan 8.240 nan 0.000 0.444 187 I N -0.340 120.048 120.570 -0.303 0.000 2.494 187 I HA 0.144 4.308 4.170 -0.010 0.000 0.250 187 I C 1.306 176.934 176.117 -0.817 0.000 1.112 187 I CA 1.165 62.109 61.300 -0.594 0.000 1.438 187 I CB -0.793 36.762 38.000 -0.742 0.000 1.111 187 I HN 0.231 nan 8.210 nan 0.000 0.431 188 F N 0.894 120.634 119.950 -0.350 0.000 2.664 188 F HA 0.448 4.969 4.527 -0.010 0.000 0.303 188 F C 1.548 177.212 175.800 -0.226 0.000 1.092 188 F CA 0.268 58.044 58.000 -0.373 0.000 1.305 188 F CB -0.151 38.426 39.000 -0.704 0.000 1.054 188 F HN 0.162 nan 8.300 nan 0.000 0.565 189 G N 1.903 110.662 108.800 -0.069 0.000 2.692 189 G HA2 -0.243 3.711 3.960 -0.010 0.000 0.248 189 G HA3 -0.243 3.711 3.960 -0.010 0.000 0.248 189 G C -0.427 174.506 174.900 0.054 0.000 1.340 189 G CA -0.527 44.562 45.100 -0.017 0.000 0.896 189 G HN 0.421 nan 8.290 nan 0.000 0.570 190 R N -0.369 120.160 120.500 0.049 0.000 2.807 190 R HA 0.647 4.981 4.340 -0.010 0.000 0.276 190 R C -1.666 174.657 176.300 0.037 0.000 0.979 190 R CA -1.012 55.131 56.100 0.072 0.000 0.928 190 R CB 1.931 32.273 30.300 0.071 0.000 1.191 190 R HN 0.432 nan 8.270 nan 0.000 0.471 191 D N 2.209 122.622 120.400 0.022 0.000 2.428 191 D HA 0.200 4.834 4.640 -0.010 0.000 0.221 191 D C 0.556 176.857 176.300 0.001 0.000 1.123 191 D CA -0.353 53.640 54.000 -0.012 0.000 0.869 191 D CB 1.072 41.828 40.800 -0.072 0.000 1.032 191 D HN 0.543 nan 8.370 nan 0.000 0.506 192 L N 2.513 123.739 121.223 0.006 0.000 2.529 192 L HA -0.014 4.320 4.340 -0.010 0.000 0.223 192 L C 2.419 179.293 176.870 0.007 0.000 1.113 192 L CA 0.508 55.354 54.840 0.011 0.000 0.861 192 L CB -0.034 42.032 42.059 0.012 0.000 1.012 192 L HN 0.426 nan 8.230 nan 0.000 0.461 193 T N -2.194 112.361 114.554 0.002 0.000 2.867 193 T HA -0.178 4.166 4.350 -0.010 0.000 0.268 193 T C 1.673 176.374 174.700 0.003 0.000 1.057 193 T CA 0.800 62.902 62.100 0.002 0.000 1.136 193 T CB -0.047 68.821 68.868 -0.000 0.000 0.874 193 T HN 0.081 nan 8.240 nan 0.000 0.466 194 R N 0.341 120.840 120.500 -0.002 0.000 2.702 194 R HA 0.470 4.804 4.340 -0.010 0.000 0.314 194 R C 2.138 178.445 176.300 0.012 0.000 1.152 194 R CA -0.230 55.869 56.100 -0.002 0.000 1.097 194 R CB -0.207 30.077 30.300 -0.026 0.000 1.343 194 R HN 0.382 nan 8.270 nan 0.000 0.575 195 R N 0.798 121.309 120.500 0.017 0.000 2.113 195 R HA -0.188 4.146 4.340 -0.010 0.000 0.244 195 R C 1.204 177.525 176.300 0.034 0.000 1.142 195 R CA 2.118 58.234 56.100 0.027 0.000 0.953 195 R CB -0.138 30.177 30.300 0.025 0.000 0.860 195 R HN 0.432 nan 8.270 nan 0.000 0.438 196 D N -0.779 119.639 120.400 0.030 0.000 2.312 196 D HA -0.100 4.534 4.640 -0.010 0.000 0.211 196 D C 1.227 177.551 176.300 0.040 0.000 0.964 196 D CA 1.414 55.434 54.000 0.033 0.000 0.877 196 D CB -0.258 40.559 40.800 0.027 0.000 0.924 196 D HN 0.312 nan 8.370 nan 0.000 0.515 197 T N -5.156 109.423 114.554 0.041 0.000 3.176 197 T HA 0.357 4.701 4.350 -0.010 0.000 0.263 197 T C 1.806 176.551 174.700 0.075 0.000 1.021 197 T CA 0.470 62.601 62.100 0.052 0.000 0.905 197 T CB 0.281 69.177 68.868 0.046 0.000 1.057 197 T HN 0.195 nan 8.240 nan 0.000 0.558 198 Q N 1.755 121.598 119.800 0.073 0.000 2.079 198 Q HA -0.016 4.319 4.340 -0.010 0.000 0.200 198 Q C 2.466 178.539 176.000 0.123 0.000 0.974 198 Q CA 1.688 57.551 55.803 0.100 0.000 0.840 198 Q CB -1.068 27.720 28.738 0.083 0.000 0.898 198 Q HN 0.578 nan 8.270 nan 0.000 0.430 199 K N -0.196 120.260 120.400 0.092 0.000 2.097 199 K HA 0.129 4.443 4.320 -0.010 0.000 0.206 199 K C 2.553 179.195 176.600 0.070 0.000 1.049 199 K CA 1.127 57.463 56.287 0.081 0.000 0.933 199 K CB -0.899 31.643 32.500 0.069 0.000 0.717 199 K HN 0.791 nan 8.250 nan 0.000 0.442 200 A N -0.230 122.634 122.820 0.074 0.000 1.858 200 A HA -0.221 4.093 4.320 -0.010 0.000 0.216 200 A C 2.093 179.721 177.584 0.073 0.000 1.190 200 A CA 2.271 54.346 52.037 0.063 0.000 0.617 200 A CB -0.985 18.053 19.000 0.064 0.000 0.827 200 A HN 0.721 nan 8.150 nan 0.000 0.443 201 H N -0.310 118.767 119.070 0.012 0.000 2.319 201 H HA -0.084 4.467 4.556 -0.010 0.000 0.299 201 H C 1.746 177.053 175.328 -0.034 0.000 1.092 201 H CA 2.190 58.239 56.048 0.001 0.000 1.302 201 H CB -0.261 29.514 29.762 0.021 0.000 1.373 201 H HN 0.416 nan 8.280 nan 0.000 0.497 202 I N -0.450 120.115 120.570 -0.007 0.000 2.202 202 I HA -0.207 3.957 4.170 -0.010 0.000 0.242 202 I C 2.302 178.374 176.117 -0.076 0.000 1.091 202 I CA 0.945 62.201 61.300 -0.074 0.000 1.368 202 I CB -0.211 37.825 38.000 0.060 0.000 1.058 202 I HN 0.309 nan 8.210 nan 0.000 0.410 203 L N 1.045 122.243 121.223 -0.042 0.000 2.042 203 L HA -0.224 4.110 4.340 -0.010 0.000 0.210 203 L C 2.100 178.907 176.870 -0.106 0.000 1.076 203 L CA 1.928 56.730 54.840 -0.063 0.000 0.749 203 L CB -0.987 41.057 42.059 -0.025 0.000 0.893 203 L HN 0.213 nan 8.230 nan 0.000 0.432 204 N N 0.328 118.965 118.700 -0.106 0.000 2.084 204 N HA -0.187 4.548 4.740 -0.010 0.000 0.190 204 N C 1.671 177.091 175.510 -0.150 0.000 1.030 204 N CA 1.909 54.892 53.050 -0.112 0.000 0.849 204 N CB -0.603 37.827 38.487 -0.094 0.000 1.012 204 N HN 0.571 nan 8.380 nan 0.000 0.423 205 N N 0.605 119.166 118.700 -0.231 0.000 2.084 205 N HA -0.075 4.659 4.740 -0.010 0.000 0.190 205 N C 1.862 177.238 175.510 -0.222 0.000 1.030 205 N CA 0.493 53.428 53.050 -0.192 0.000 0.849 205 N CB -0.093 38.186 38.487 -0.346 0.000 1.012 205 N HN 0.112 nan 8.380 nan 0.000 0.423 206 L N 1.053 122.008 121.223 -0.447 0.000 2.012 206 L HA -0.251 4.083 4.340 -0.010 0.000 0.210 206 L C 1.987 178.604 176.870 -0.421 0.000 1.073 206 L CA 1.789 56.114 54.840 -0.860 0.000 0.748 206 L CB -0.330 41.401 42.059 -0.546 0.000 0.891 206 L HN 0.166 nan 8.230 nan 0.000 0.431 207 D N -0.581 119.668 120.400 -0.251 0.000 2.117 207 D HA -0.210 4.424 4.640 -0.010 0.000 0.197 207 D C 1.867 178.114 176.300 -0.088 0.000 0.987 207 D CA 1.351 55.251 54.000 -0.166 0.000 0.829 207 D CB -0.063 40.666 40.800 -0.117 0.000 0.961 207 D HN 0.314 nan 8.370 nan 0.000 0.460 208 N N -0.503 118.170 118.700 -0.044 0.000 2.120 208 N HA -0.150 4.584 4.740 -0.010 0.000 0.188 208 N C 1.632 177.219 175.510 0.129 0.000 1.024 208 N CA 0.562 53.634 53.050 0.037 0.000 0.852 208 N CB -0.643 37.871 38.487 0.045 0.000 1.003 208 N HN 0.274 nan 8.380 nan 0.000 0.424 209 F N 2.333 122.294 119.950 0.019 0.000 2.102 209 F HA -0.118 4.403 4.527 -0.009 0.000 0.298 209 F C 2.081 177.971 175.800 0.150 0.000 1.105 209 F CA 1.429 59.532 58.000 0.171 0.000 1.239 209 F CB -0.011 39.065 39.000 0.126 0.000 0.991 209 F HN -0.095 nan 8.300 nan 0.000 0.474 210 K N -0.390 120.031 120.400 0.035 0.000 2.063 210 K HA -0.216 4.098 4.320 -0.010 0.000 0.208 210 K C 2.068 178.606 176.600 -0.104 0.000 1.048 210 K CA 1.579 57.823 56.287 -0.072 0.000 0.928 210 K CB -0.307 32.052 32.500 -0.235 0.000 0.713 210 K HN 0.343 nan 8.250 nan 0.000 0.442 211 Q N -0.314 119.452 119.800 -0.057 0.000 2.172 211 Q HA -0.111 4.223 4.340 -0.010 0.000 0.200 211 Q C 1.930 177.937 176.000 0.010 0.000 0.964 211 Q CA 1.047 56.834 55.803 -0.027 0.000 0.855 211 Q CB -0.230 28.514 28.738 0.010 0.000 0.918 211 Q HN 0.297 nan 8.270 nan 0.000 0.444 212 F N 2.051 121.927 119.950 -0.123 0.000 2.149 212 F HA -0.109 4.412 4.527 -0.010 0.000 0.294 212 F C 1.821 177.546 175.800 -0.125 0.000 1.095 212 F CA 1.545 59.481 58.000 -0.107 0.000 1.276 212 F CB -0.358 38.615 39.000 -0.044 0.000 1.023 212 F HN 0.022 nan 8.300 nan 0.000 0.480 213 D N 0.514 120.595 120.400 -0.532 0.000 2.144 213 D HA -0.226 4.408 4.640 -0.010 0.000 0.199 213 D C 2.265 178.412 176.300 -0.255 0.000 0.984 213 D CA 1.367 55.070 54.000 -0.496 0.000 0.834 213 D CB -0.362 40.111 40.800 -0.544 0.000 0.955 213 D HN 0.326 nan 8.370 nan 0.000 0.465 214 K N -0.069 120.201 120.400 -0.216 0.000 2.089 214 K HA -0.180 4.134 4.320 -0.010 0.000 0.210 214 K C 1.843 178.288 176.600 -0.259 0.000 1.048 214 K CA 1.859 58.037 56.287 -0.181 0.000 0.926 214 K CB -0.153 32.250 32.500 -0.160 0.000 0.714 214 K HN 0.262 nan 8.250 nan 0.000 0.448 215 V N -2.019 117.664 119.914 -0.385 0.000 3.647 215 V HA 0.042 4.157 4.120 -0.010 0.000 0.279 215 V C 1.665 177.436 176.094 -0.539 0.000 1.314 215 V CA 0.286 62.203 62.300 -0.638 0.000 1.125 215 V CB -0.709 30.475 31.823 -1.064 0.000 0.907 215 V HN 0.183 nan 8.190 nan 0.000 0.434 216 F N 2.467 122.083 119.950 -0.557 0.000 2.115 216 F HA -0.033 4.488 4.527 -0.010 0.000 0.300 216 F C -0.032 175.516 175.800 -0.421 0.000 1.092 216 F CA 2.692 60.362 58.000 -0.549 0.000 1.245 216 F CB -1.220 37.489 39.000 -0.484 0.000 0.995 216 F HN 0.323 nan 8.300 nan 0.000 0.481 217 P HA -0.182 nan 4.420 nan 0.000 0.216 217 P C 1.382 178.276 177.300 -0.678 0.000 1.150 217 P CA 2.148 65.084 63.100 -0.274 0.000 0.837 217 P CB -0.292 31.309 31.700 -0.166 0.000 0.786 218 A N -0.529 121.870 122.820 -0.702 0.000 1.897 218 A HA -0.117 4.197 4.320 -0.010 0.000 0.215 218 A C 2.210 179.516 177.584 -0.463 0.000 1.181 218 A CA 1.206 52.845 52.037 -0.663 0.000 0.620 218 A CB -1.538 17.255 19.000 -0.344 0.000 0.821 218 A HN 0.087 nan 8.150 nan 0.000 0.443 219 L N -0.449 120.465 121.223 -0.516 0.000 2.046 219 L HA -0.158 4.176 4.340 -0.010 0.000 0.208 219 L C 2.480 179.034 176.870 -0.527 0.000 1.077 219 L CA 1.136 55.665 54.840 -0.519 0.000 0.747 219 L CB -0.789 40.834 42.059 -0.727 0.000 0.896 219 L HN 0.225 nan 8.230 nan 0.000 0.432 220 V N 0.404 119.952 119.914 -0.610 0.000 2.469 220 V HA -0.277 3.837 4.120 -0.010 0.000 0.251 220 V C 2.557 178.510 176.094 -0.235 0.000 1.064 220 V CA 1.801 63.851 62.300 -0.416 0.000 1.066 220 V CB -0.705 30.953 31.823 -0.275 0.000 0.667 220 V HN 0.502 nan 8.190 nan 0.000 0.461 221 A N -1.071 121.608 122.820 -0.234 0.000 2.208 221 A HA 0.393 4.707 4.320 -0.010 0.000 0.209 221 A C 1.933 179.466 177.584 -0.086 0.000 1.161 221 A CA 1.118 53.094 52.037 -0.101 0.000 0.782 221 A CB -0.215 18.721 19.000 -0.107 0.000 0.816 221 A HN 1.173 nan 8.150 nan 0.000 0.477 222 G N -1.987 106.722 108.800 -0.151 0.000 2.163 222 G HA2 -0.141 3.813 3.960 -0.010 0.000 0.213 222 G HA3 -0.141 3.813 3.960 -0.010 0.000 0.213 222 G C -0.139 174.696 174.900 -0.109 0.000 0.991 222 G CA 0.017 45.044 45.100 -0.123 0.000 0.653 222 G HN 0.310 nan 8.290 nan 0.000 0.518 223 L N 2.719 123.874 121.223 -0.113 0.000 2.397 223 L HA 0.479 4.814 4.340 -0.010 0.000 0.271 223 L C -1.246 175.553 176.870 -0.118 0.000 1.148 223 L CA -1.608 53.179 54.840 -0.088 0.000 0.825 223 L CB 0.370 42.422 42.059 -0.012 0.000 1.117 223 L HN 0.019 nan 8.230 nan 0.000 0.456 224 P HA 0.112 nan 4.420 nan 0.000 0.280 224 P C 1.015 178.149 177.300 -0.277 0.000 1.244 224 P CA -0.242 62.696 63.100 -0.269 0.000 0.784 224 P CB 1.075 32.509 31.700 -0.443 0.000 0.913 225 I N 3.110 123.566 120.570 -0.190 0.000 2.454 225 I HA -0.237 3.927 4.170 -0.010 0.000 0.254 225 I C 2.094 178.116 176.117 -0.158 0.000 1.156 225 I CA 1.035 62.264 61.300 -0.119 0.000 1.433 225 I CB -0.240 37.594 38.000 -0.276 0.000 1.082 225 I HN 0.488 nan 8.210 nan 0.000 0.432 226 H N 0.087 119.027 119.070 -0.216 0.000 2.559 226 H HA -0.140 4.410 4.556 -0.010 0.000 0.273 226 H C 1.894 177.152 175.328 -0.116 0.000 1.000 226 H CA 0.631 56.648 56.048 -0.052 0.000 1.195 226 H CB -0.578 29.192 29.762 0.014 0.000 1.368 226 H HN 0.447 nan 8.280 nan 0.000 0.592 227 M N 0.289 119.503 119.600 -0.642 0.000 2.557 227 M HA 0.046 4.520 4.480 -0.010 0.000 0.259 227 M C -0.526 175.305 176.300 -0.783 0.000 1.086 227 M CA 0.967 55.812 55.300 -0.759 0.000 1.096 227 M CB 0.023 31.997 32.600 -1.044 0.000 1.424 227 M HN 0.103 nan 8.290 nan 0.000 0.488 228 F N -0.229 119.678 119.950 -0.072 0.000 2.531 228 F HA 0.361 4.882 4.527 -0.010 0.000 0.333 228 F C 1.083 176.914 175.800 0.053 0.000 1.292 228 F CA -0.767 57.220 58.000 -0.022 0.000 1.184 228 F CB 0.167 39.137 39.000 -0.049 0.000 1.426 228 F HN -0.013 nan 8.300 nan 0.000 0.559 229 R N 0.078 120.682 120.500 0.174 0.000 2.096 229 R HA -0.145 4.189 4.340 -0.010 0.000 0.240 229 R C 1.505 177.901 176.300 0.161 0.000 1.139 229 R CA 2.361 58.561 56.100 0.167 0.000 0.952 229 R CB -0.171 30.185 30.300 0.094 0.000 0.854 229 R HN 0.438 nan 8.270 nan 0.000 0.436 230 T N 0.534 115.168 114.554 0.133 0.000 2.746 230 T HA -0.108 4.236 4.350 -0.010 0.000 0.267 230 T C 1.796 176.570 174.700 0.123 0.000 1.039 230 T CA 1.442 63.601 62.100 0.100 0.000 1.142 230 T CB -0.288 68.624 68.868 0.074 0.000 0.866 230 T HN 0.494 nan 8.240 nan 0.000 0.444 231 A N 0.964 123.882 122.820 0.163 0.000 1.930 231 A HA -0.152 4.162 4.320 -0.010 0.000 0.217 231 A C 2.115 179.846 177.584 0.246 0.000 1.175 231 A CA 1.765 53.907 52.037 0.176 0.000 0.627 231 A CB -0.797 18.271 19.000 0.113 0.000 0.815 231 A HN 0.534 nan 8.150 nan 0.000 0.443 232 H N 0.903 120.048 119.070 0.125 0.000 2.326 232 H HA -0.064 4.486 4.556 -0.010 0.000 0.301 232 H C 1.880 177.230 175.328 0.037 0.000 1.081 232 H CA 1.836 57.934 56.048 0.085 0.000 1.334 232 H CB -0.210 29.611 29.762 0.099 0.000 1.385 232 H HN 0.400 nan 8.280 nan 0.000 0.504 233 N N 0.603 119.345 118.700 0.069 0.000 2.084 233 N HA -0.107 4.627 4.740 -0.010 0.000 0.190 233 N C 2.081 177.596 175.510 0.008 0.000 1.030 233 N CA 1.398 54.431 53.050 -0.027 0.000 0.849 233 N CB -0.764 37.715 38.487 -0.013 0.000 1.012 233 N HN 0.451 nan 8.380 nan 0.000 0.423 234 A N 1.560 124.411 122.820 0.052 0.000 1.873 234 A HA -0.217 4.097 4.320 -0.010 0.000 0.218 234 A C 2.274 179.869 177.584 0.018 0.000 1.193 234 A CA 1.808 53.878 52.037 0.055 0.000 0.629 234 A CB -0.718 18.341 19.000 0.099 0.000 0.826 234 A HN 0.296 nan 8.150 nan 0.000 0.447 235 R N -0.706 119.775 120.500 -0.032 0.000 2.096 235 R HA -0.180 4.154 4.340 -0.010 0.000 0.240 235 R C 1.929 178.153 176.300 -0.127 0.000 1.139 235 R CA 1.823 57.754 56.100 -0.281 0.000 0.952 235 R CB -0.197 29.855 30.300 -0.414 0.000 0.854 235 R HN 0.513 nan 8.270 nan 0.000 0.436 236 E N 0.486 120.662 120.200 -0.041 0.000 2.152 236 E HA -0.122 4.222 4.350 -0.010 0.000 0.192 236 E C 1.868 178.461 176.600 -0.011 0.000 0.983 236 E CA 0.982 57.366 56.400 -0.026 0.000 0.818 236 E CB -0.001 29.665 29.700 -0.057 0.000 0.758 236 E HN 0.399 nan 8.360 nan 0.000 0.467 237 K N 0.611 121.006 120.400 -0.008 0.000 2.057 237 K HA -0.066 4.248 4.320 -0.010 0.000 0.207 237 K C 2.375 178.995 176.600 0.032 0.000 1.049 237 K CA 0.852 57.145 56.287 0.011 0.000 0.931 237 K CB -0.213 32.292 32.500 0.008 0.000 0.714 237 K HN 0.054 nan 8.250 nan 0.000 0.440 238 L N 0.646 121.892 121.223 0.038 0.000 2.012 238 L HA -0.225 4.109 4.340 -0.010 0.000 0.210 238 L C 2.636 179.551 176.870 0.075 0.000 1.073 238 L CA 1.356 56.244 54.840 0.081 0.000 0.748 238 L CB -0.662 41.479 42.059 0.137 0.000 0.891 238 L HN 0.215 nan 8.230 nan 0.000 0.431 239 A N -0.062 122.787 122.820 0.048 0.000 1.908 239 A HA -0.293 4.021 4.320 -0.010 0.000 0.218 239 A C 2.187 179.814 177.584 0.071 0.000 1.181 239 A CA 2.068 54.141 52.037 0.060 0.000 0.627 239 A CB -0.574 18.448 19.000 0.038 0.000 0.818 239 A HN 0.445 nan 8.150 nan 0.000 0.445 240 E N 1.037 121.271 120.200 0.057 0.000 2.058 240 E HA -0.191 4.153 4.350 -0.010 0.000 0.194 240 E C 2.118 178.772 176.600 0.090 0.000 0.997 240 E CA 2.216 58.654 56.400 0.064 0.000 0.801 240 E CB -0.448 29.281 29.700 0.048 0.000 0.746 240 E HN 0.665 nan 8.360 nan 0.000 0.450 241 S N -0.522 115.240 115.700 0.102 0.000 2.507 241 S HA -0.062 4.402 4.470 -0.010 0.000 0.235 241 S C 1.591 176.269 174.600 0.131 0.000 0.988 241 S CA 0.847 59.136 58.200 0.147 0.000 0.944 241 S CB -0.216 63.094 63.200 0.183 0.000 0.762 241 S HN 0.343 nan 8.310 nan 0.000 0.526 242 L N 0.343 121.631 121.223 0.108 0.000 2.769 242 L HA 0.335 4.670 4.340 -0.010 0.000 0.240 242 L C 0.771 177.780 176.870 0.231 0.000 1.163 242 L CA -0.397 54.511 54.840 0.114 0.000 0.962 242 L CB 0.046 42.157 42.059 0.087 0.000 1.258 242 L HN 0.089 nan 8.230 nan 0.000 0.513 243 R N -0.255 120.360 120.500 0.191 0.000 2.643 243 R HA 0.041 4.375 4.340 -0.010 0.000 0.270 243 R C 1.095 177.569 176.300 0.289 0.000 1.061 243 R CA -0.124 56.110 56.100 0.223 0.000 1.107 243 R CB 0.563 30.943 30.300 0.135 0.000 0.999 243 R HN 0.237 nan 8.270 nan 0.000 0.460 244 H N 1.970 121.119 119.070 0.133 0.000 2.353 244 H HA -0.219 4.331 4.556 -0.010 0.000 0.298 244 H C 2.342 177.715 175.328 0.075 0.000 1.103 244 H CA 1.534 57.649 56.048 0.113 0.000 1.293 244 H CB 0.268 30.101 29.762 0.117 0.000 1.372 244 H HN 0.855 nan 8.280 nan 0.000 0.501 245 E N 1.941 122.257 120.200 0.194 0.000 2.114 245 E HA -0.237 4.107 4.350 -0.010 0.000 0.199 245 E C 1.844 178.497 176.600 0.089 0.000 1.008 245 E CA 1.737 58.206 56.400 0.115 0.000 0.810 245 E CB -0.532 29.221 29.700 0.088 0.000 0.739 245 E HN 0.520 nan 8.360 nan 0.000 0.456 246 N N -0.317 118.441 118.700 0.097 0.000 2.333 246 N HA 0.102 4.836 4.740 -0.010 0.000 0.178 246 N C 1.941 177.487 175.510 0.060 0.000 1.018 246 N CA 0.853 53.948 53.050 0.075 0.000 0.882 246 N CB 0.030 38.571 38.487 0.091 0.000 0.984 246 N HN 0.420 nan 8.380 nan 0.000 0.434 247 L N 0.947 122.208 121.223 0.063 0.000 2.141 247 L HA -0.089 4.245 4.340 -0.010 0.000 0.209 247 L C 1.967 178.838 176.870 0.002 0.000 1.094 247 L CA 0.910 55.763 54.840 0.022 0.000 0.763 247 L CB -0.287 41.748 42.059 -0.039 0.000 0.908 247 L HN 0.139 nan 8.230 nan 0.000 0.437 248 Q N 0.148 119.959 119.800 0.018 0.000 2.364 248 Q HA -0.179 4.155 4.340 -0.010 0.000 0.209 248 Q C 1.762 177.771 176.000 0.015 0.000 0.977 248 Q CA 1.073 56.886 55.803 0.017 0.000 0.885 248 Q CB 0.063 28.826 28.738 0.040 0.000 0.941 248 Q HN 0.447 nan 8.270 nan 0.000 0.464 249 K N 0.056 120.466 120.400 0.017 0.000 2.486 249 K HA 0.033 4.347 4.320 -0.010 0.000 0.194 249 K C 0.240 176.842 176.600 0.002 0.000 1.033 249 K CA 0.315 56.608 56.287 0.009 0.000 1.004 249 K CB 0.277 32.780 32.500 0.005 0.000 0.798 249 K HN 0.059 nan 8.250 nan 0.000 0.495 250 R N 1.013 121.515 120.500 0.003 0.000 2.540 250 R HA 0.295 4.629 4.340 -0.010 0.000 0.287 250 R C -0.366 175.932 176.300 -0.004 0.000 0.980 250 R CA -0.418 55.684 56.100 0.004 0.000 0.966 250 R CB 1.421 31.732 30.300 0.018 0.000 1.106 250 R HN 0.049 nan 8.270 nan 0.000 0.480 251 E N 0.012 120.211 120.200 -0.003 0.000 2.281 251 E HA 0.156 4.500 4.350 -0.010 0.000 0.262 251 E C -0.498 176.092 176.600 -0.017 0.000 0.933 251 E CA -0.617 55.777 56.400 -0.010 0.000 0.809 251 E CB 1.859 31.556 29.700 -0.004 0.000 1.242 251 E HN 0.693 nan 8.360 nan 0.000 0.418 252 S N 0.046 115.729 115.700 -0.027 0.000 3.559 252 S HA -0.236 4.228 4.470 -0.010 0.000 0.369 252 S C 0.227 174.788 174.600 -0.065 0.000 0.987 252 S CA 0.213 58.389 58.200 -0.040 0.000 1.187 252 S CB -2.276 60.908 63.200 -0.027 0.000 0.914 252 S HN 0.460 nan 8.310 nan 0.000 0.480 253 I N 2.380 122.903 120.570 -0.077 0.000 2.752 253 I HA 0.121 4.285 4.170 -0.010 0.000 0.287 253 I C 1.407 177.431 176.117 -0.154 0.000 1.188 253 I CA 0.429 61.654 61.300 -0.124 0.000 1.427 253 I CB 0.586 38.516 38.000 -0.118 0.000 1.365 253 I HN 0.710 nan 8.210 nan 0.000 0.585 254 S N 2.846 118.410 115.700 -0.226 0.000 2.566 254 S HA -0.077 4.387 4.470 -0.010 0.000 0.280 254 S C 1.145 175.638 174.600 -0.179 0.000 1.343 254 S CA 0.016 58.077 58.200 -0.232 0.000 1.036 254 S CB 1.390 64.393 63.200 -0.329 0.000 0.866 254 S HN 0.697 nan 8.310 nan 0.000 0.526 255 E N 1.495 121.609 120.200 -0.144 0.000 2.110 255 E HA -0.156 4.188 4.350 -0.010 0.000 0.193 255 E C 1.791 178.338 176.600 -0.089 0.000 0.988 255 E CA 1.175 57.517 56.400 -0.096 0.000 0.804 255 E CB -0.704 28.959 29.700 -0.063 0.000 0.745 255 E HN 0.734 nan 8.360 nan 0.000 0.458 256 L N 0.376 121.531 121.223 -0.113 0.000 2.013 256 L HA -0.112 4.222 4.340 -0.010 0.000 0.212 256 L C 2.360 179.196 176.870 -0.057 0.000 1.073 256 L CA 2.126 56.929 54.840 -0.061 0.000 0.753 256 L CB -0.579 41.434 42.059 -0.076 0.000 0.890 256 L HN 0.313 nan 8.230 nan 0.000 0.432 257 I N -0.369 120.102 120.570 -0.164 0.000 2.406 257 I HA -0.134 4.030 4.170 -0.010 0.000 0.249 257 I C 2.708 178.735 176.117 -0.149 0.000 1.122 257 I CA 1.450 62.631 61.300 -0.199 0.000 1.431 257 I CB -1.554 36.206 38.000 -0.399 0.000 1.087 257 I HN 0.534 nan 8.210 nan 0.000 0.424 258 S N 1.464 117.091 115.700 -0.122 0.000 2.382 258 S HA -0.180 4.284 4.470 -0.010 0.000 0.228 258 S C 2.047 176.655 174.600 0.013 0.000 1.027 258 S CA 0.905 59.063 58.200 -0.070 0.000 0.991 258 S CB -0.924 62.234 63.200 -0.071 0.000 0.823 258 S HN 0.345 nan 8.310 nan 0.000 0.469 259 L N 1.768 123.002 121.223 0.019 0.000 2.072 259 L HA 0.171 4.505 4.340 -0.010 0.000 0.205 259 L C 2.651 179.617 176.870 0.160 0.000 1.079 259 L CA 1.507 56.400 54.840 0.089 0.000 0.752 259 L CB -0.727 41.357 42.059 0.041 0.000 0.906 259 L HN 0.162 nan 8.230 nan 0.000 0.436 260 R N -0.902 119.676 120.500 0.129 0.000 2.115 260 R HA -0.095 4.239 4.340 -0.010 0.000 0.230 260 R C 2.142 178.623 176.300 0.301 0.000 1.111 260 R CA 1.724 57.946 56.100 0.203 0.000 0.976 260 R CB -0.508 29.951 30.300 0.265 0.000 0.870 260 R HN 0.456 nan 8.270 nan 0.000 0.445 261 M N -0.618 119.115 119.600 0.222 0.000 2.067 261 M HA -0.183 4.291 4.480 -0.010 0.000 0.260 261 M C 2.102 178.562 176.300 0.267 0.000 1.069 261 M CA 1.661 57.050 55.300 0.148 0.000 1.117 261 M CB -0.461 32.009 32.600 -0.217 0.000 1.334 261 M HN 0.012 nan 8.290 nan 0.000 0.407 262 F N 1.117 121.115 119.950 0.081 0.000 2.126 262 F HA -0.208 4.313 4.527 -0.010 0.000 0.299 262 F C 1.795 177.644 175.800 0.082 0.000 1.096 262 F CA 1.651 59.695 58.000 0.073 0.000 1.255 262 F CB -0.125 38.893 39.000 0.031 0.000 0.997 262 F HN -0.011 nan 8.300 nan 0.000 0.479 263 L N -0.429 120.856 121.223 0.103 0.000 2.270 263 L HA -0.115 4.219 4.340 -0.010 0.000 0.210 263 L C 2.137 178.998 176.870 -0.016 0.000 1.104 263 L CA 0.406 55.239 54.840 -0.011 0.000 0.804 263 L CB -0.815 41.293 42.059 0.083 0.000 0.937 263 L HN 0.088 nan 8.230 nan 0.000 0.450 264 N N 0.659 119.417 118.700 0.096 0.000 2.061 264 N HA -0.210 4.524 4.740 -0.010 0.000 0.193 264 N C 1.433 176.953 175.510 0.017 0.000 1.030 264 N CA 1.687 54.816 53.050 0.132 0.000 0.856 264 N CB -0.232 38.415 38.487 0.266 0.000 1.023 264 N HN 0.280 nan 8.380 nan 0.000 0.424 265 D N -0.920 119.474 120.400 -0.009 0.000 2.123 265 D HA -0.009 4.625 4.640 -0.010 0.000 0.200 265 D C 1.630 177.816 176.300 -0.190 0.000 0.976 265 D CA 1.089 55.039 54.000 -0.084 0.000 0.831 265 D CB -0.372 40.397 40.800 -0.051 0.000 0.974 265 D HN 0.223 nan 8.370 nan 0.000 0.469 266 T N -0.161 114.197 114.554 -0.328 0.000 3.031 266 T HA 0.180 4.524 4.350 -0.010 0.000 0.254 266 T C 1.642 176.207 174.700 -0.224 0.000 1.060 266 T CA 0.288 62.175 62.100 -0.355 0.000 1.135 266 T CB 0.495 68.960 68.868 -0.673 0.000 0.896 266 T HN 0.057 nan 8.240 nan 0.000 0.472 267 L N 1.115 122.224 121.223 -0.190 0.000 2.858 267 L HA 0.366 4.700 4.340 -0.010 0.000 0.251 267 L C 0.622 177.374 176.870 -0.196 0.000 1.149 267 L CA -0.200 54.548 54.840 -0.153 0.000 0.955 267 L CB 0.360 42.354 42.059 -0.108 0.000 1.289 267 L HN 0.160 nan 8.230 nan 0.000 0.542 268 S N -1.531 114.029 115.700 -0.234 0.000 2.599 268 S HA 0.399 4.863 4.470 -0.010 0.000 0.287 268 S C 0.414 174.803 174.600 -0.350 0.000 1.105 268 S CA -0.176 57.775 58.200 -0.414 0.000 0.899 268 S CB 1.917 64.758 63.200 -0.599 0.000 1.100 268 S HN 0.129 nan 8.310 nan 0.000 0.482 269 T N -0.539 113.749 114.554 -0.444 0.000 3.243 269 T HA 0.392 4.736 4.350 -0.010 0.000 0.264 269 T C -0.179 174.408 174.700 -0.188 0.000 1.000 269 T CA -0.550 61.393 62.100 -0.261 0.000 0.901 269 T CB -1.164 67.582 68.868 -0.204 0.000 1.083 269 T HN 0.505 nan 8.240 nan 0.000 0.559 270 F N 3.337 123.240 119.950 -0.079 0.000 2.506 270 F HA 0.325 4.847 4.527 -0.010 0.000 0.351 270 F C 1.278 177.029 175.800 -0.082 0.000 1.136 270 F CA -1.204 56.749 58.000 -0.078 0.000 1.298 270 F CB 0.551 39.490 39.000 -0.101 0.000 1.145 270 F HN 0.298 nan 8.300 nan 0.000 0.593 271 D N 0.413 120.906 120.400 0.155 0.000 2.414 271 D HA -0.006 4.628 4.640 -0.010 0.000 0.259 271 D C 0.437 176.739 176.300 0.005 0.000 1.269 271 D CA -0.306 53.724 54.000 0.050 0.000 1.028 271 D CB 0.386 41.207 40.800 0.035 0.000 1.093 271 D HN 0.394 nan 8.370 nan 0.000 0.545 272 D N -1.011 119.375 120.400 -0.024 0.000 2.149 272 D HA -0.086 4.548 4.640 -0.010 0.000 0.201 272 D C 1.886 178.164 176.300 -0.036 0.000 0.972 272 D CA 0.534 54.499 54.000 -0.057 0.000 0.835 272 D CB -0.093 40.687 40.800 -0.033 0.000 0.966 272 D HN 0.240 nan 8.370 nan 0.000 0.476 273 L N 1.576 122.791 121.223 -0.012 0.000 2.027 273 L HA -0.103 4.231 4.340 -0.010 0.000 0.206 273 L C 1.980 178.830 176.870 -0.035 0.000 1.074 273 L CA 1.699 56.537 54.840 -0.003 0.000 0.745 273 L CB -0.480 41.585 42.059 0.009 0.000 0.898 273 L HN -0.113 nan 8.230 nan 0.000 0.433 274 E N -0.419 119.746 120.200 -0.058 0.000 2.085 274 E HA -0.267 4.077 4.350 -0.010 0.000 0.194 274 E C 2.151 178.563 176.600 -0.313 0.000 0.994 274 E CA 1.531 57.830 56.400 -0.169 0.000 0.801 274 E CB -0.127 29.470 29.700 -0.172 0.000 0.743 274 E HN 0.477 nan 8.360 nan 0.000 0.453 275 K N 0.402 120.673 120.400 -0.216 0.000 2.032 275 K HA -0.180 4.135 4.320 -0.010 0.000 0.209 275 K C 2.233 178.699 176.600 -0.224 0.000 1.048 275 K CA 1.217 57.363 56.287 -0.234 0.000 0.927 275 K CB -0.217 32.139 32.500 -0.239 0.000 0.712 275 K HN 0.073 nan 8.250 nan 0.000 0.441 276 A N 1.649 124.446 122.820 -0.037 0.000 1.940 276 A HA -0.211 4.103 4.320 -0.010 0.000 0.219 276 A C 1.851 179.440 177.584 0.009 0.000 1.176 276 A CA 1.636 53.733 52.037 0.099 0.000 0.631 276 A CB -0.295 18.770 19.000 0.108 0.000 0.814 276 A HN 0.223 nan 8.150 nan 0.000 0.446 277 K N -0.629 119.724 120.400 -0.078 0.000 2.288 277 K HA -0.068 4.246 4.320 -0.010 0.000 0.201 277 K C 2.070 178.547 176.600 -0.206 0.000 1.048 277 K CA 1.402 57.655 56.287 -0.057 0.000 0.956 277 K CB -0.183 32.335 32.500 0.030 0.000 0.746 277 K HN 0.758 nan 8.250 nan 0.000 0.461 278 T N -1.440 112.879 114.554 -0.390 0.000 2.951 278 T HA -0.103 4.241 4.350 -0.010 0.000 0.268 278 T C 1.579 176.173 174.700 -0.176 0.000 1.073 278 T CA 0.844 62.691 62.100 -0.422 0.000 1.134 278 T CB -0.195 68.367 68.868 -0.511 0.000 0.884 278 T HN 0.180 nan 8.240 nan 0.000 0.479 279 H N 0.353 119.463 119.070 0.068 0.000 2.470 279 H HA 0.253 4.803 4.556 -0.010 0.000 0.289 279 H C 2.148 177.615 175.328 0.232 0.000 1.033 279 H CA 0.764 56.937 56.048 0.209 0.000 1.331 279 H CB -0.373 29.557 29.762 0.280 0.000 1.414 279 H HN 0.292 nan 8.280 nan 0.000 0.545 280 L N 0.814 122.163 121.223 0.211 0.000 2.141 280 L HA -0.093 4.241 4.340 -0.010 0.000 0.209 280 L C 2.199 179.157 176.870 0.147 0.000 1.094 280 L CA 0.908 55.892 54.840 0.239 0.000 0.763 280 L CB -0.569 41.632 42.059 0.236 0.000 0.908 280 L HN -0.065 nan 8.230 nan 0.000 0.437 281 V N -1.236 118.507 119.914 -0.286 0.000 2.332 281 V HA -0.288 3.826 4.120 -0.010 0.000 0.248 281 V C 2.469 178.623 176.094 0.100 0.000 1.055 281 V CA 1.732 63.710 62.300 -0.536 0.000 1.038 281 V CB -0.537 31.010 31.823 -0.459 0.000 0.651 281 V HN 0.345 nan 8.190 nan 0.000 0.450 282 V N -0.458 119.578 119.914 0.202 0.000 2.453 282 V HA -0.189 3.925 4.120 -0.010 0.000 0.247 282 V C 2.311 178.588 176.094 0.306 0.000 1.048 282 V CA 1.784 64.223 62.300 0.232 0.000 1.049 282 V CB -0.464 31.507 31.823 0.246 0.000 0.672 282 V HN 0.516 nan 8.190 nan 0.000 0.457 283 L N -0.396 121.114 121.223 0.478 0.000 2.017 283 L HA -0.177 4.157 4.340 -0.010 0.000 0.208 283 L C 2.079 179.208 176.870 0.432 0.000 1.073 283 L CA 2.269 57.399 54.840 0.484 0.000 0.745 283 L CB -0.835 41.511 42.059 0.477 0.000 0.894 283 L HN 0.509 nan 8.230 nan 0.000 0.432 284 W N 0.384 121.983 121.300 0.499 0.000 2.333 284 W HA -0.230 4.424 4.660 -0.010 0.000 0.316 284 W C 2.404 179.104 176.519 0.302 0.000 1.215 284 W CA 2.767 60.473 57.345 0.601 0.000 1.278 284 W CB -0.498 29.397 29.460 0.725 0.000 1.154 284 W HN 0.272 nan 8.180 nan 0.000 0.486 285 A N -0.100 122.951 122.820 0.386 0.000 1.972 285 A HA -0.220 4.094 4.320 -0.010 0.000 0.219 285 A C 2.048 179.589 177.584 -0.073 0.000 1.169 285 A CA 2.468 54.570 52.037 0.109 0.000 0.635 285 A CB -1.464 17.641 19.000 0.176 0.000 0.810 285 A HN 0.407 nan 8.150 nan 0.000 0.446 286 S N -1.954 113.733 115.700 -0.022 0.000 2.489 286 S HA -0.041 4.423 4.470 -0.010 0.000 0.228 286 S C 1.661 176.179 174.600 -0.137 0.000 0.995 286 S CA 1.082 59.254 58.200 -0.046 0.000 0.934 286 S CB 0.007 63.202 63.200 -0.008 0.000 0.771 286 S HN 0.543 nan 8.310 nan 0.000 0.522 287 Q N 0.111 119.777 119.800 -0.223 0.000 2.532 287 Q HA 0.449 4.783 4.340 -0.010 0.000 0.247 287 Q C 2.326 178.135 176.000 -0.318 0.000 0.872 287 Q CA 1.042 56.663 55.803 -0.304 0.000 0.963 287 Q CB -0.476 27.966 28.738 -0.494 0.000 1.159 287 Q HN 0.569 nan 8.270 nan 0.000 0.598 288 A N 1.625 124.168 122.820 -0.461 0.000 2.015 288 A HA -0.119 4.195 4.320 -0.010 0.000 0.219 288 A C 1.669 179.034 177.584 -0.366 0.000 1.163 288 A CA 1.335 53.061 52.037 -0.519 0.000 0.646 288 A CB -0.166 18.073 19.000 -1.269 0.000 0.806 288 A HN 0.229 nan 8.150 nan 0.000 0.448 289 N N -1.085 117.411 118.700 -0.339 0.000 2.432 289 N HA -0.038 4.696 4.740 -0.010 0.000 0.174 289 N C 1.493 176.901 175.510 -0.170 0.000 1.037 289 N CA 1.411 54.336 53.050 -0.209 0.000 0.892 289 N CB -0.366 38.004 38.487 -0.195 0.000 1.049 289 N HN 0.371 nan 8.380 nan 0.000 0.442 290 T N 1.969 116.402 114.554 -0.202 0.000 2.788 290 T HA 0.051 4.395 4.350 -0.010 0.000 0.268 290 T C 2.117 176.662 174.700 -0.259 0.000 1.044 290 T CA 0.652 62.630 62.100 -0.203 0.000 1.139 290 T CB 0.013 68.750 68.868 -0.220 0.000 0.867 290 T HN 0.125 nan 8.240 nan 0.000 0.454 291 I N 1.672 122.042 120.570 -0.332 0.000 2.133 291 I HA -0.101 4.063 4.170 -0.010 0.000 0.238 291 I C -0.443 175.436 176.117 -0.397 0.000 1.074 291 I CA 1.100 62.108 61.300 -0.485 0.000 1.342 291 I CB -1.076 36.467 38.000 -0.762 0.000 1.053 291 I HN 0.166 nan 8.210 nan 0.000 0.404 292 P HA -0.142 nan 4.420 nan 0.000 0.220 292 P C 1.288 178.712 177.300 0.206 0.000 1.148 292 P CA 1.762 64.927 63.100 0.108 0.000 0.803 292 P CB -0.004 31.850 31.700 0.256 0.000 0.782 293 A N -0.081 122.792 122.820 0.089 0.000 1.930 293 A HA -0.107 4.207 4.320 -0.010 0.000 0.217 293 A C 2.314 179.941 177.584 0.072 0.000 1.175 293 A CA 2.118 54.223 52.037 0.113 0.000 0.627 293 A CB -1.783 17.220 19.000 0.006 0.000 0.815 293 A HN 0.169 nan 8.150 nan 0.000 0.443 294 T N -0.687 113.824 114.554 -0.072 0.000 2.737 294 T HA -0.102 4.242 4.350 -0.010 0.000 0.265 294 T C 1.615 176.255 174.700 -0.099 0.000 1.038 294 T CA 1.474 63.476 62.100 -0.163 0.000 1.144 294 T CB -0.420 68.171 68.868 -0.461 0.000 0.866 294 T HN 0.508 nan 8.240 nan 0.000 0.434 295 F N 0.455 120.247 119.950 -0.264 0.000 2.065 295 F HA -0.152 4.369 4.527 -0.009 0.000 0.298 295 F C 1.935 177.668 175.800 -0.113 0.000 1.112 295 F CA 1.273 59.111 58.000 -0.270 0.000 1.212 295 F CB -0.602 38.151 39.000 -0.412 0.000 0.975 295 F HN 0.221 nan 8.300 nan 0.000 0.476 296 W N 0.364 121.626 121.300 -0.063 0.000 2.381 296 W HA -0.150 4.503 4.660 -0.011 0.000 0.301 296 W C 2.802 179.220 176.519 -0.167 0.000 1.205 296 W CA 1.215 58.484 57.345 -0.127 0.000 1.285 296 W CB -0.704 28.810 29.460 0.089 0.000 1.133 296 W HN -0.090 nan 8.180 nan 0.000 0.521 297 S N 0.582 116.364 115.700 0.138 0.000 2.368 297 S HA -0.209 4.255 4.470 -0.010 0.000 0.225 297 S C 1.701 176.301 174.600 -0.001 0.000 1.030 297 S CA 1.427 59.678 58.200 0.085 0.000 0.999 297 S CB -0.774 62.498 63.200 0.119 0.000 0.844 297 S HN 0.158 nan 8.310 nan 0.000 0.459 298 L N 0.909 122.119 121.223 -0.022 0.000 2.027 298 L HA 0.038 4.372 4.340 -0.010 0.000 0.206 298 L C 1.977 178.737 176.870 -0.184 0.000 1.074 298 L CA 1.620 56.430 54.840 -0.050 0.000 0.745 298 L CB -0.822 41.258 42.059 0.036 0.000 0.898 298 L HN 0.278 nan 8.230 nan 0.000 0.433 299 F N 0.091 119.739 119.950 -0.504 0.000 2.095 299 F HA -0.257 4.264 4.527 -0.009 0.000 0.298 299 F C 2.454 178.048 175.800 -0.343 0.000 1.104 299 F CA 1.929 59.608 58.000 -0.535 0.000 1.232 299 F CB -0.450 37.991 39.000 -0.931 0.000 0.987 299 F HN 0.206 nan 8.300 nan 0.000 0.475 300 Q N -0.153 119.334 119.800 -0.520 0.000 2.119 300 Q HA -0.216 4.118 4.340 -0.010 0.000 0.201 300 Q C 2.451 178.062 176.000 -0.648 0.000 0.972 300 Q CA 1.746 57.036 55.803 -0.856 0.000 0.847 300 Q CB -0.608 27.356 28.738 -1.289 0.000 0.903 300 Q HN 0.559 nan 8.270 nan 0.000 0.433 301 M N 0.088 119.487 119.600 -0.335 0.000 2.067 301 M HA -0.155 4.319 4.480 -0.010 0.000 0.260 301 M C 2.009 178.210 176.300 -0.165 0.000 1.069 301 M CA 1.446 56.662 55.300 -0.139 0.000 1.117 301 M CB -0.016 32.552 32.600 -0.053 0.000 1.334 301 M HN 0.106 nan 8.290 nan 0.000 0.407 302 I N -0.626 119.824 120.570 -0.200 0.000 2.252 302 I HA -0.288 3.876 4.170 -0.010 0.000 0.245 302 I C 2.604 178.604 176.117 -0.195 0.000 1.102 302 I CA 1.143 62.355 61.300 -0.146 0.000 1.385 302 I CB -0.572 37.370 38.000 -0.097 0.000 1.064 302 I HN 0.375 nan 8.210 nan 0.000 0.414 303 R N 1.367 121.639 120.500 -0.379 0.000 2.120 303 R HA -0.091 4.243 4.340 -0.010 0.000 0.234 303 R C 0.234 176.409 176.300 -0.207 0.000 1.123 303 R CA 1.112 56.976 56.100 -0.394 0.000 0.975 303 R CB -0.011 29.806 30.300 -0.806 0.000 0.866 303 R HN 0.368 nan 8.270 nan 0.000 0.446 304 N N 1.030 119.636 118.700 -0.157 0.000 2.621 304 N HA 0.132 4.866 4.740 -0.010 0.000 0.237 304 N C -2.300 173.190 175.510 -0.034 0.000 0.997 304 N CA -1.401 51.632 53.050 -0.027 0.000 0.918 304 N CB 1.854 40.413 38.487 0.121 0.000 1.122 304 N HN 0.038 nan 8.380 nan 0.000 0.510 305 P HA -0.196 nan 4.420 nan 0.000 0.217 305 P C 1.398 178.656 177.300 -0.069 0.000 1.151 305 P CA 1.719 64.796 63.100 -0.039 0.000 0.849 305 P CB 0.439 32.130 31.700 -0.015 0.000 0.787 306 E N -0.215 119.945 120.200 -0.066 0.000 2.072 306 E HA -0.126 4.218 4.350 -0.010 0.000 0.191 306 E C 2.154 178.454 176.600 -0.500 0.000 0.985 306 E CA 1.501 57.811 56.400 -0.150 0.000 0.801 306 E CB -1.608 28.105 29.700 0.021 0.000 0.750 306 E HN 0.270 nan 8.360 nan 0.000 0.452 307 A N 0.106 122.632 122.820 -0.491 0.000 1.883 307 A HA -0.064 4.250 4.320 -0.010 0.000 0.217 307 A C 2.482 179.877 177.584 -0.314 0.000 1.186 307 A CA 2.649 54.341 52.037 -0.575 0.000 0.624 307 A CB -0.466 18.549 19.000 0.024 0.000 0.822 307 A HN 0.540 nan 8.150 nan 0.000 0.444 308 M N -0.207 119.291 119.600 -0.170 0.000 2.117 308 M HA -0.130 4.344 4.480 -0.010 0.000 0.262 308 M C 1.987 178.231 176.300 -0.094 0.000 1.065 308 M CA 2.323 57.564 55.300 -0.099 0.000 1.114 308 M CB -0.288 32.274 32.600 -0.063 0.000 1.361 308 M HN 0.440 nan 8.290 nan 0.000 0.408 309 K N -0.666 119.664 120.400 -0.118 0.000 2.031 309 K HA -0.060 4.254 4.320 -0.010 0.000 0.205 309 K C 1.857 178.406 176.600 -0.085 0.000 1.049 309 K CA 1.333 57.573 56.287 -0.078 0.000 0.939 309 K CB -0.252 32.210 32.500 -0.064 0.000 0.717 309 K HN 0.391 nan 8.250 nan 0.000 0.438 310 A N 1.070 123.791 122.820 -0.166 0.000 1.933 310 A HA -0.077 4.237 4.320 -0.010 0.000 0.218 310 A C 2.287 179.844 177.584 -0.046 0.000 1.175 310 A CA 1.793 53.766 52.037 -0.108 0.000 0.628 310 A CB -0.683 18.198 19.000 -0.199 0.000 0.814 310 A HN 0.478 nan 8.150 nan 0.000 0.444 311 A N -0.963 121.814 122.820 -0.072 0.000 1.873 311 A HA -0.057 4.257 4.320 -0.010 0.000 0.215 311 A C 2.301 179.882 177.584 -0.005 0.000 1.186 311 A CA 2.210 54.239 52.037 -0.012 0.000 0.616 311 A CB -1.297 17.698 19.000 -0.009 0.000 0.823 311 A HN 0.414 nan 8.150 nan 0.000 0.442 312 T N 0.203 114.748 114.554 -0.014 0.000 2.720 312 T HA -0.169 4.175 4.350 -0.010 0.000 0.268 312 T C 1.759 176.464 174.700 0.008 0.000 1.037 312 T CA 1.803 63.904 62.100 0.001 0.000 1.144 312 T CB -0.286 68.584 68.868 0.003 0.000 0.864 312 T HN 0.657 nan 8.240 nan 0.000 0.444 313 E N 0.636 120.840 120.200 0.006 0.000 2.047 313 E HA -0.156 4.189 4.350 -0.010 0.000 0.191 313 E C 2.341 178.951 176.600 0.017 0.000 0.987 313 E CA 1.114 57.523 56.400 0.014 0.000 0.799 313 E CB -0.126 29.583 29.700 0.015 0.000 0.752 313 E HN 0.593 nan 8.360 nan 0.000 0.449 314 E N 0.760 120.973 120.200 0.021 0.000 2.085 314 E HA -0.195 4.149 4.350 -0.010 0.000 0.194 314 E C 2.059 178.669 176.600 0.017 0.000 0.994 314 E CA 1.283 57.698 56.400 0.025 0.000 0.801 314 E CB 0.093 29.816 29.700 0.037 0.000 0.743 314 E HN 0.017 nan 8.360 nan 0.000 0.453 315 V N 0.915 120.836 119.914 0.012 0.000 2.427 315 V HA -0.223 3.891 4.120 -0.010 0.000 0.248 315 V C 2.357 178.452 176.094 0.002 0.000 1.051 315 V CA 1.936 64.238 62.300 0.003 0.000 1.048 315 V CB -0.410 31.410 31.823 -0.004 0.000 0.666 315 V HN 0.246 nan 8.190 nan 0.000 0.456 316 K N -0.256 120.149 120.400 0.008 0.000 2.026 316 K HA -0.190 4.124 4.320 -0.010 0.000 0.208 316 K C 2.436 179.041 176.600 0.008 0.000 1.048 316 K CA 1.579 57.872 56.287 0.011 0.000 0.929 316 K CB -0.236 32.275 32.500 0.019 0.000 0.713 316 K HN 0.263 nan 8.250 nan 0.000 0.439 317 R N 0.369 120.875 120.500 0.011 0.000 2.091 317 R HA -0.137 4.197 4.340 -0.010 0.000 0.238 317 R C 1.888 178.191 176.300 0.005 0.000 1.136 317 R CA 2.036 58.142 56.100 0.010 0.000 0.959 317 R CB -0.245 30.063 30.300 0.014 0.000 0.856 317 R HN 0.134 nan 8.270 nan 0.000 0.437 318 T N 1.135 115.691 114.554 0.004 0.000 2.857 318 T HA -0.021 4.323 4.350 -0.010 0.000 0.266 318 T C 1.740 176.435 174.700 -0.008 0.000 1.048 318 T CA 0.995 63.094 62.100 -0.002 0.000 1.139 318 T CB 0.016 68.883 68.868 -0.002 0.000 0.874 318 T HN 0.174 nan 8.240 nan 0.000 0.455 319 L N 0.441 121.658 121.223 -0.010 0.000 2.095 319 L HA 0.026 4.360 4.340 -0.010 0.000 0.204 319 L C 2.731 179.593 176.870 -0.013 0.000 1.080 319 L CA 1.170 56.000 54.840 -0.016 0.000 0.759 319 L CB -0.454 41.592 42.059 -0.022 0.000 0.914 319 L HN 0.295 nan 8.230 nan 0.000 0.439 320 E N 1.366 121.562 120.200 -0.007 0.000 2.038 320 E HA -0.260 4.084 4.350 -0.010 0.000 0.195 320 E C 1.333 177.930 176.600 -0.004 0.000 1.000 320 E CA 1.924 58.321 56.400 -0.004 0.000 0.803 320 E CB 0.054 29.756 29.700 0.002 0.000 0.750 320 E HN 0.592 nan 8.360 nan 0.000 0.448 321 N N -0.646 118.052 118.700 -0.003 0.000 2.322 321 N HA 0.086 4.820 4.740 -0.010 0.000 0.194 321 N C 0.514 176.021 175.510 -0.005 0.000 1.126 321 N CA 0.639 53.687 53.050 -0.003 0.000 0.845 321 N CB 0.750 39.237 38.487 0.000 0.000 0.976 321 N HN 0.107 nan 8.380 nan 0.000 0.475 322 A N -0.101 122.714 122.820 -0.009 0.000 2.308 322 A HA 0.571 4.885 4.320 -0.010 0.000 0.217 322 A C 1.601 179.177 177.584 -0.013 0.000 1.216 322 A CA 0.020 52.050 52.037 -0.012 0.000 0.864 322 A CB -0.786 18.205 19.000 -0.016 0.000 0.902 322 A HN 0.458 nan 8.150 nan 0.000 0.499 323 G N -0.529 108.264 108.800 -0.012 0.000 2.179 323 G HA2 -0.234 3.720 3.960 -0.010 0.000 0.257 323 G HA3 -0.234 3.720 3.960 -0.010 0.000 0.257 323 G C -0.124 174.766 174.900 -0.017 0.000 1.010 323 G CA 0.310 45.403 45.100 -0.013 0.000 0.736 323 G HN 0.460 nan 8.290 nan 0.000 0.513 324 Q N 0.279 120.067 119.800 -0.021 0.000 2.349 324 Q HA 0.593 4.927 4.340 -0.010 0.000 0.254 324 Q C 0.568 176.547 176.000 -0.035 0.000 0.980 324 Q CA 0.528 56.316 55.803 -0.026 0.000 0.924 324 Q CB 1.087 29.809 28.738 -0.026 0.000 1.209 324 Q HN 0.765 nan 8.270 nan 0.000 0.445 325 K N 1.222 121.597 120.400 -0.042 0.000 2.144 325 K HA 0.520 4.834 4.320 -0.010 0.000 0.270 325 K C -0.304 176.243 176.600 -0.087 0.000 1.005 325 K CA -0.545 55.703 56.287 -0.066 0.000 0.932 325 K CB 1.080 33.544 32.500 -0.061 0.000 1.021 325 K HN 0.432 nan 8.250 nan 0.000 0.462 326 V N 2.555 122.371 119.914 -0.162 0.000 2.398 326 V HA 0.684 4.798 4.120 -0.010 0.000 0.286 326 V C 0.009 175.866 176.094 -0.396 0.000 1.026 326 V CA 0.064 62.239 62.300 -0.209 0.000 0.868 326 V CB 0.911 32.592 31.823 -0.238 0.000 0.982 326 V HN 1.199 nan 8.190 nan 0.000 0.443 327 S N 4.104 119.666 115.700 -0.229 0.000 2.565 327 S HA 0.559 5.023 4.470 -0.010 0.000 0.269 327 S C 0.076 174.530 174.600 -0.242 0.000 1.153 327 S CA -0.865 57.200 58.200 -0.225 0.000 0.835 327 S CB 1.411 64.526 63.200 -0.143 0.000 1.122 327 S HN 0.313 nan 8.310 nan 0.000 0.462 328 L N 0.626 121.680 121.223 -0.282 0.000 2.131 328 L HA 0.124 4.458 4.340 -0.010 0.000 0.206 328 L C 2.204 178.909 176.870 -0.273 0.000 1.087 328 L CA 1.052 55.633 54.840 -0.431 0.000 0.767 328 L CB -0.380 41.364 42.059 -0.524 0.000 0.917 328 L HN 0.768 nan 8.230 nan 0.000 0.441 329 E N -0.032 120.058 120.200 -0.183 0.000 2.389 329 E HA 0.110 4.454 4.350 -0.010 0.000 0.199 329 E C 1.298 177.848 176.600 -0.084 0.000 0.978 329 E CA 0.290 56.615 56.400 -0.125 0.000 0.912 329 E CB 0.337 29.974 29.700 -0.106 0.000 0.907 329 E HN 0.389 nan 8.360 nan 0.000 0.494 330 G N 1.892 110.643 108.800 -0.081 0.000 2.486 330 G HA2 0.005 3.959 3.960 -0.010 0.000 0.272 330 G HA3 0.005 3.959 3.960 -0.010 0.000 0.272 330 G C 0.225 175.102 174.900 -0.037 0.000 1.426 330 G CA -0.504 44.563 45.100 -0.055 0.000 1.058 330 G HN 0.019 nan 8.290 nan 0.000 0.531 331 N N 0.755 119.438 118.700 -0.027 0.000 2.467 331 N HA 0.363 5.097 4.740 -0.010 0.000 0.262 331 N C -2.296 173.212 175.510 -0.003 0.000 1.234 331 N CA -1.019 52.023 53.050 -0.014 0.000 0.952 331 N CB 0.104 38.583 38.487 -0.014 0.000 1.158 331 N HN 0.163 nan 8.380 nan 0.000 0.463 332 P HA 0.222 nan 4.420 nan 0.000 0.272 332 P C -0.001 177.306 177.300 0.012 0.000 1.240 332 P CA -0.210 62.905 63.100 0.024 0.000 0.791 332 P CB 0.619 32.333 31.700 0.024 0.000 0.978 333 I N 0.743 121.323 120.570 0.016 0.000 2.519 333 I HA 0.153 4.317 4.170 -0.010 0.000 0.287 333 I C -0.167 175.942 176.117 -0.013 0.000 1.047 333 I CA 0.064 61.361 61.300 -0.006 0.000 1.381 333 I CB 0.384 38.374 38.000 -0.018 0.000 1.417 333 I HN 0.203 nan 8.210 nan 0.000 0.540 334 C N 7.044 126.332 119.300 -0.020 0.000 2.397 334 C HA 0.604 5.058 4.460 -0.010 0.000 0.325 334 C C -0.211 174.760 174.990 -0.032 0.000 1.201 334 C CA -0.726 58.278 59.018 -0.024 0.000 1.377 334 C CB 0.611 28.339 27.740 -0.019 0.000 2.038 334 C HN 0.555 nan 8.230 nan 0.000 0.457 335 L N 3.180 124.377 121.223 -0.044 0.000 2.365 335 L HA 0.563 4.898 4.340 -0.010 0.000 0.273 335 L C 0.608 177.439 176.870 -0.065 0.000 1.000 335 L CA -0.034 54.775 54.840 -0.052 0.000 0.819 335 L CB 2.142 44.165 42.059 -0.061 0.000 1.284 335 L HN 0.795 nan 8.230 nan 0.000 0.418 336 S N 1.149 116.817 115.700 -0.054 0.000 2.584 336 S HA 0.095 4.559 4.470 -0.010 0.000 0.270 336 S C 0.827 175.377 174.600 -0.083 0.000 1.346 336 S CA -0.605 57.563 58.200 -0.054 0.000 1.018 336 S CB 1.105 64.285 63.200 -0.032 0.000 0.899 336 S HN 0.620 nan 8.310 nan 0.000 0.542 337 Q N 1.269 121.021 119.800 -0.080 0.000 2.077 337 Q HA -0.188 4.146 4.340 -0.010 0.000 0.206 337 Q C 2.581 178.549 176.000 -0.053 0.000 0.989 337 Q CA 2.142 57.887 55.803 -0.097 0.000 0.853 337 Q CB -1.259 27.465 28.738 -0.023 0.000 0.907 337 Q HN 0.959 nan 8.270 nan 0.000 0.418 338 A N 0.989 123.795 122.820 -0.023 0.000 1.898 338 A HA -0.195 4.119 4.320 -0.010 0.000 0.216 338 A C 1.986 179.565 177.584 -0.009 0.000 1.181 338 A CA 1.524 53.558 52.037 -0.004 0.000 0.620 338 A CB -0.427 18.573 19.000 0.000 0.000 0.819 338 A HN 0.414 nan 8.150 nan 0.000 0.442 339 E N -0.871 119.315 120.200 -0.024 0.000 2.106 339 E HA -0.154 4.190 4.350 -0.010 0.000 0.192 339 E C 1.861 178.446 176.600 -0.025 0.000 0.984 339 E CA 1.058 57.445 56.400 -0.022 0.000 0.806 339 E CB -0.168 29.516 29.700 -0.028 0.000 0.750 339 E HN 0.477 nan 8.360 nan 0.000 0.458 340 L N 1.213 122.404 121.223 -0.054 0.000 2.072 340 L HA -0.085 4.249 4.340 -0.010 0.000 0.205 340 L C 1.637 178.512 176.870 0.009 0.000 1.079 340 L CA 1.510 56.313 54.840 -0.062 0.000 0.752 340 L CB -0.242 41.692 42.059 -0.208 0.000 0.906 340 L HN 0.002 nan 8.230 nan 0.000 0.436 341 N N -0.323 118.396 118.700 0.032 0.000 2.188 341 N HA -0.145 4.589 4.740 -0.010 0.000 0.184 341 N C 0.442 175.983 175.510 0.051 0.000 1.018 341 N CA 0.997 54.099 53.050 0.086 0.000 0.858 341 N CB -0.319 38.225 38.487 0.096 0.000 0.989 341 N HN 0.297 nan 8.380 nan 0.000 0.426 342 D N 0.568 120.987 120.400 0.032 0.000 2.845 342 D HA 0.157 4.791 4.640 -0.010 0.000 0.235 342 D C -0.812 175.505 176.300 0.028 0.000 1.158 342 D CA 0.025 54.042 54.000 0.027 0.000 0.990 342 D CB -0.614 40.198 40.800 0.019 0.000 1.094 342 D HN 0.095 nan 8.370 nan 0.000 0.486 343 L N 2.588 123.833 121.223 0.036 0.000 2.488 343 L HA 0.312 4.646 4.340 -0.010 0.000 0.250 343 L C -1.705 175.195 176.870 0.051 0.000 1.280 343 L CA -1.532 53.332 54.840 0.040 0.000 0.929 343 L CB 1.925 44.008 42.059 0.039 0.000 1.200 343 L HN -0.003 nan 8.230 nan 0.000 0.495 344 P HA -0.100 nan 4.420 nan 0.000 0.217 344 P C 1.753 179.102 177.300 0.083 0.000 1.150 344 P CA 0.764 63.899 63.100 0.058 0.000 0.832 344 P CB 0.456 32.187 31.700 0.052 0.000 0.787 345 V N -0.119 119.857 119.914 0.102 0.000 2.295 345 V HA -0.218 3.896 4.120 -0.010 0.000 0.246 345 V C 2.509 178.693 176.094 0.151 0.000 1.049 345 V CA 1.601 63.995 62.300 0.157 0.000 1.024 345 V CB -1.282 30.636 31.823 0.158 0.000 0.648 345 V HN 0.067 nan 8.190 nan 0.000 0.447 346 L N -0.335 120.952 121.223 0.107 0.000 2.046 346 L HA -0.190 4.144 4.340 -0.010 0.000 0.208 346 L C 2.459 179.388 176.870 0.098 0.000 1.077 346 L CA 1.736 56.637 54.840 0.101 0.000 0.747 346 L CB -0.831 41.272 42.059 0.074 0.000 0.896 346 L HN 0.393 nan 8.230 nan 0.000 0.432 347 D N -0.661 119.782 120.400 0.072 0.000 2.123 347 D HA -0.183 4.452 4.640 -0.010 0.000 0.196 347 D C 2.330 178.641 176.300 0.018 0.000 0.992 347 D CA 1.616 55.636 54.000 0.035 0.000 0.833 347 D CB 0.208 41.016 40.800 0.013 0.000 0.954 347 D HN 0.155 nan 8.370 nan 0.000 0.455 348 S N -0.118 115.625 115.700 0.071 0.000 2.371 348 S HA -0.060 4.404 4.470 -0.010 0.000 0.224 348 S C 2.228 176.912 174.600 0.140 0.000 1.029 348 S CA 0.321 58.583 58.200 0.104 0.000 0.978 348 S CB -0.157 63.115 63.200 0.121 0.000 0.833 348 S HN 0.157 nan 8.310 nan 0.000 0.466 349 I N 1.327 122.025 120.570 0.212 0.000 2.151 349 I HA -0.241 3.923 4.170 -0.010 0.000 0.243 349 I C 2.134 178.433 176.117 0.304 0.000 1.080 349 I CA 1.560 63.066 61.300 0.344 0.000 1.339 349 I CB -0.379 37.816 38.000 0.324 0.000 1.039 349 I HN 0.356 nan 8.210 nan 0.000 0.409 350 I N 0.328 121.006 120.570 0.181 0.000 2.202 350 I HA -0.283 3.881 4.170 -0.010 0.000 0.242 350 I C 2.504 178.693 176.117 0.120 0.000 1.091 350 I CA 1.445 62.834 61.300 0.148 0.000 1.368 350 I CB -0.403 37.666 38.000 0.114 0.000 1.058 350 I HN 0.120 nan 8.210 nan 0.000 0.410 351 K N 0.411 120.807 120.400 -0.007 0.000 2.063 351 K HA -0.262 4.052 4.320 -0.010 0.000 0.208 351 K C 2.092 178.693 176.600 0.002 0.000 1.048 351 K CA 1.763 57.938 56.287 -0.186 0.000 0.928 351 K CB -0.171 31.706 32.500 -1.039 0.000 0.713 351 K HN 0.141 nan 8.250 nan 0.000 0.442 352 E N 0.773 121.048 120.200 0.126 0.000 2.106 352 E HA -0.111 4.233 4.350 -0.010 0.000 0.192 352 E C 1.737 178.495 176.600 0.263 0.000 0.984 352 E CA 1.474 57.989 56.400 0.190 0.000 0.806 352 E CB 0.004 29.669 29.700 -0.060 0.000 0.750 352 E HN 0.088 nan 8.360 nan 0.000 0.458 353 S N -0.095 115.813 115.700 0.348 0.000 2.382 353 S HA -0.061 4.403 4.470 -0.010 0.000 0.228 353 S C 1.796 176.411 174.600 0.025 0.000 1.027 353 S CA 1.055 59.392 58.200 0.228 0.000 0.991 353 S CB -0.182 63.163 63.200 0.242 0.000 0.823 353 S HN 0.287 nan 8.310 nan 0.000 0.469 354 L N 0.745 121.975 121.223 0.013 0.000 2.179 354 L HA 0.080 4.414 4.340 -0.010 0.000 0.208 354 L C 2.660 179.377 176.870 -0.256 0.000 1.096 354 L CA 0.677 55.443 54.840 -0.123 0.000 0.779 354 L CB -0.478 41.496 42.059 -0.142 0.000 0.922 354 L HN 0.241 nan 8.230 nan 0.000 0.443 355 R N 0.974 121.336 120.500 -0.230 0.000 2.103 355 R HA -0.188 4.146 4.340 -0.010 0.000 0.242 355 R C 2.218 178.365 176.300 -0.256 0.000 1.142 355 R CA 1.548 57.395 56.100 -0.421 0.000 0.960 355 R CB -0.176 29.957 30.300 -0.278 0.000 0.858 355 R HN 0.330 nan 8.270 nan 0.000 0.439 356 L N -0.124 120.993 121.223 -0.177 0.000 2.240 356 L HA -0.050 4.284 4.340 -0.010 0.000 0.211 356 L C 2.146 178.851 176.870 -0.275 0.000 1.106 356 L CA 1.280 56.008 54.840 -0.185 0.000 0.793 356 L CB 0.026 41.987 42.059 -0.164 0.000 0.927 356 L HN 0.320 nan 8.230 nan 0.000 0.446 357 S N -3.071 112.436 115.700 -0.322 0.000 2.526 357 S HA 0.061 4.525 4.470 -0.010 0.000 0.220 357 S C 0.959 175.474 174.600 -0.143 0.000 1.017 357 S CA -0.341 57.662 58.200 -0.329 0.000 0.930 357 S CB 0.155 63.039 63.200 -0.526 0.000 0.856 357 S HN 0.171 nan 8.310 nan 0.000 0.497 358 S N 1.596 117.210 115.700 -0.144 0.000 2.533 358 S HA 0.592 5.056 4.470 -0.010 0.000 0.282 358 S C 0.074 174.613 174.600 -0.102 0.000 1.304 358 S CA 0.075 58.200 58.200 -0.125 0.000 1.063 358 S CB 0.603 63.706 63.200 -0.162 0.000 0.881 358 S HN 0.805 nan 8.310 nan 0.000 0.493 359 A N 4.556 127.298 122.820 -0.129 0.000 3.365 359 A HA 0.512 4.826 4.320 -0.010 0.000 0.258 359 A C 0.100 177.540 177.584 -0.241 0.000 0.964 359 A CA -0.594 51.306 52.037 -0.228 0.000 0.988 359 A CB 0.196 19.189 19.000 -0.012 0.000 1.193 359 A HN 0.646 nan 8.150 nan 0.000 0.508 360 S N 0.303 115.844 115.700 -0.266 0.000 2.565 360 S HA 0.476 4.940 4.470 -0.010 0.000 0.276 360 S C 0.057 174.553 174.600 -0.173 0.000 1.326 360 S CA -0.140 57.968 58.200 -0.153 0.000 1.045 360 S CB 0.889 64.011 63.200 -0.130 0.000 0.918 360 S HN 0.556 nan 8.310 nan 0.000 0.505 361 L N 3.635 124.889 121.223 0.052 0.000 2.260 361 L HA 0.290 4.624 4.340 -0.010 0.000 0.289 361 L C 0.422 177.276 176.870 -0.026 0.000 1.057 361 L CA -0.383 54.525 54.840 0.113 0.000 0.811 361 L CB 0.534 42.698 42.059 0.174 0.000 1.184 361 L HN 0.594 nan 8.230 nan 0.000 0.429 362 N N 6.046 124.682 118.700 -0.107 0.000 2.414 362 N HA 0.412 5.146 4.740 -0.010 0.000 0.256 362 N C -1.087 174.292 175.510 -0.218 0.000 1.029 362 N CA -0.195 52.755 53.050 -0.167 0.000 0.948 362 N CB 1.027 39.375 38.487 -0.232 0.000 1.102 362 N HN 0.489 nan 8.380 nan 0.000 0.496 363 I N 3.120 123.574 120.570 -0.194 0.000 2.689 363 I HA 0.480 4.644 4.170 -0.010 0.000 0.299 363 I C 0.001 176.010 176.117 -0.181 0.000 1.059 363 I CA -0.883 60.266 61.300 -0.252 0.000 1.055 363 I CB 1.985 39.779 38.000 -0.344 0.000 1.243 363 I HN 0.499 nan 8.210 nan 0.000 0.425 364 R N 2.756 123.128 120.500 -0.213 0.000 2.764 364 R HA 0.620 4.954 4.340 -0.010 0.000 0.270 364 R C -1.866 174.402 176.300 -0.052 0.000 1.014 364 R CA -0.613 55.426 56.100 -0.102 0.000 0.904 364 R CB 1.576 31.768 30.300 -0.181 0.000 1.236 364 R HN 0.456 nan 8.270 nan 0.000 0.466 365 T N 0.807 115.408 114.554 0.079 0.000 2.823 365 T HA 0.568 4.912 4.350 -0.010 0.000 0.279 365 T C -0.232 174.605 174.700 0.227 0.000 0.998 365 T CA -0.363 61.817 62.100 0.133 0.000 0.994 365 T CB 1.509 70.469 68.868 0.153 0.000 0.960 365 T HN 0.684 nan 8.240 nan 0.000 0.448 366 A N 2.941 125.927 122.820 0.278 0.000 2.505 366 A HA 0.163 4.477 4.320 -0.010 0.000 0.271 366 A C 1.487 179.213 177.584 0.237 0.000 1.112 366 A CA 0.006 52.251 52.037 0.347 0.000 0.781 366 A CB -0.121 19.153 19.000 0.457 0.000 1.059 366 A HN 0.957 nan 8.150 nan 0.000 0.508 367 K N 1.346 121.862 120.400 0.194 0.000 2.147 367 K HA 0.025 4.339 4.320 -0.010 0.000 0.205 367 K C 0.964 177.669 176.600 0.175 0.000 1.049 367 K CA 1.772 58.151 56.287 0.154 0.000 0.936 367 K CB 0.067 32.629 32.500 0.103 0.000 0.722 367 K HN 0.955 nan 8.250 nan 0.000 0.446 368 E N 0.493 120.827 120.200 0.225 0.000 2.456 368 E HA 0.219 4.563 4.350 -0.010 0.000 0.278 368 E C -1.629 175.094 176.600 0.206 0.000 1.034 368 E CA -0.783 55.737 56.400 0.201 0.000 0.846 368 E CB 0.285 30.130 29.700 0.241 0.000 1.460 368 E HN 0.053 nan 8.360 nan 0.000 0.463 369 D N 0.149 120.627 120.400 0.130 0.000 2.424 369 D HA 0.566 5.200 4.640 -0.010 0.000 0.244 369 D C -0.011 176.315 176.300 0.043 0.000 1.134 369 D CA 1.042 55.093 54.000 0.086 0.000 0.881 369 D CB -0.110 40.706 40.800 0.027 0.000 1.191 369 D HN 0.682 nan 8.370 nan 0.000 0.445 370 F N -1.918 117.854 119.950 -0.297 0.000 2.877 370 F HA 0.512 5.033 4.527 -0.010 0.000 0.319 370 F C -1.321 174.291 175.800 -0.313 0.000 1.174 370 F CA -1.023 56.698 58.000 -0.465 0.000 0.903 370 F CB 1.145 39.541 39.000 -1.007 0.000 1.357 370 F HN 0.006 nan 8.300 nan 0.000 0.472 371 T N 3.073 117.347 114.554 -0.466 0.000 2.779 371 T HA 0.548 4.892 4.350 -0.010 0.000 0.280 371 T C -1.367 172.937 174.700 -0.661 0.000 0.987 371 T CA -0.384 61.362 62.100 -0.589 0.000 0.966 371 T CB 1.312 69.948 68.868 -0.388 0.000 0.933 371 T HN 0.675 nan 8.240 nan 0.000 0.442 372 L N 4.932 125.746 121.223 -0.681 0.000 2.275 372 L HA 0.393 4.727 4.340 -0.010 0.000 0.288 372 L C -0.590 176.116 176.870 -0.274 0.000 1.046 372 L CA -0.341 54.318 54.840 -0.302 0.000 0.805 372 L CB 0.256 42.207 42.059 -0.181 0.000 1.193 372 L HN 0.613 nan 8.230 nan 0.000 0.426 373 H N 6.993 126.122 119.070 0.098 0.000 2.581 373 H HA 0.462 5.012 4.556 -0.010 0.000 0.308 373 H C -0.575 174.812 175.328 0.099 0.000 1.040 373 H CA -0.327 55.767 56.048 0.076 0.000 1.231 373 H CB 0.967 30.765 29.762 0.061 0.000 1.396 373 H HN 0.565 nan 8.280 nan 0.000 0.467 374 L N 0.650 122.004 121.223 0.218 0.000 2.271 374 L HA 0.203 4.538 4.340 -0.010 0.000 0.265 374 L C 1.706 178.680 176.870 0.175 0.000 1.013 374 L CA -0.825 54.123 54.840 0.181 0.000 0.820 374 L CB 1.255 43.434 42.059 0.199 0.000 1.352 374 L HN 0.308 nan 8.230 nan 0.000 0.443 375 E N -0.879 119.417 120.200 0.160 0.000 2.160 375 E HA -0.184 4.160 4.350 -0.010 0.000 0.195 375 E C 0.889 177.582 176.600 0.154 0.000 0.991 375 E CA 1.523 58.012 56.400 0.149 0.000 0.810 375 E CB -0.359 29.428 29.700 0.144 0.000 0.742 375 E HN 0.630 nan 8.360 nan 0.000 0.466 376 D N -0.640 119.882 120.400 0.203 0.000 2.363 376 D HA 0.202 4.836 4.640 -0.010 0.000 0.220 376 D C 1.183 177.619 176.300 0.227 0.000 0.994 376 D CA 0.990 55.145 54.000 0.258 0.000 0.890 376 D CB 0.653 41.664 40.800 0.350 0.000 0.906 376 D HN 0.374 nan 8.370 nan 0.000 0.530 377 G N -0.135 108.748 108.800 0.139 0.000 2.298 377 G HA2 -0.031 3.923 3.960 -0.010 0.000 0.309 377 G HA3 -0.031 3.923 3.960 -0.010 0.000 0.309 377 G C -1.225 173.561 174.900 -0.190 0.000 1.279 377 G CA -0.693 44.355 45.100 -0.086 0.000 1.042 377 G HN 0.056 nan 8.290 nan 0.000 0.480 378 S N -0.407 115.020 115.700 -0.455 0.000 2.502 378 S HA 0.785 5.249 4.470 -0.010 0.000 0.304 378 S C -1.552 172.664 174.600 -0.639 0.000 1.097 378 S CA -0.347 57.653 58.200 -0.335 0.000 1.045 378 S CB 1.294 64.462 63.200 -0.053 0.000 1.019 378 S HN 0.576 nan 8.310 nan 0.000 0.481 379 Y N 1.343 121.511 120.300 -0.219 0.000 2.373 379 Y HA 0.396 4.941 4.550 -0.010 0.000 0.336 379 Y C 0.189 175.855 175.900 -0.391 0.000 0.979 379 Y CA -1.108 56.839 58.100 -0.256 0.000 1.080 379 Y CB 1.179 39.489 38.460 -0.250 0.000 1.190 379 Y HN 0.487 nan 8.280 nan 0.000 0.446 380 N N 3.431 122.009 118.700 -0.204 0.000 2.497 380 N HA 0.384 5.118 4.740 -0.010 0.000 0.271 380 N C -1.062 174.233 175.510 -0.357 0.000 1.142 380 N CA 0.057 52.930 53.050 -0.294 0.000 0.965 380 N CB 1.142 39.519 38.487 -0.183 0.000 1.077 380 N HN 0.558 nan 8.380 nan 0.000 0.462 381 I N 2.031 122.307 120.570 -0.490 0.000 2.498 381 I HA 0.305 4.469 4.170 -0.010 0.000 0.290 381 I C 0.559 176.598 176.117 -0.130 0.000 1.032 381 I CA -0.609 60.462 61.300 -0.381 0.000 1.073 381 I CB 1.747 39.403 38.000 -0.574 0.000 1.251 381 I HN 0.167 nan 8.210 nan 0.000 0.426 382 R N 3.716 124.229 120.500 0.022 0.000 2.615 382 R HA 0.317 4.651 4.340 -0.010 0.000 0.270 382 R C 0.074 176.458 176.300 0.140 0.000 1.081 382 R CA -0.927 55.209 56.100 0.060 0.000 1.154 382 R CB 0.621 30.942 30.300 0.035 0.000 1.063 382 R HN 0.463 nan 8.270 nan 0.000 0.519 383 K N 1.524 122.001 120.400 0.128 0.000 2.448 383 K HA -0.151 4.163 4.320 -0.010 0.000 0.278 383 K C -0.492 176.195 176.600 0.146 0.000 1.009 383 K CA 0.520 56.898 56.287 0.152 0.000 0.995 383 K CB 0.314 32.885 32.500 0.118 0.000 0.917 383 K HN 0.591 nan 8.250 nan 0.000 0.481 384 D N 1.277 121.775 120.400 0.164 0.000 2.946 384 D HA -0.169 4.465 4.640 -0.010 0.000 0.202 384 D C -0.687 175.706 176.300 0.154 0.000 1.068 384 D CA 1.149 55.240 54.000 0.152 0.000 1.011 384 D CB -0.749 40.129 40.800 0.131 0.000 1.105 384 D HN 0.646 nan 8.370 nan 0.000 0.425 385 D N -0.062 120.442 120.400 0.173 0.000 2.382 385 D HA 0.330 4.964 4.640 -0.010 0.000 0.240 385 D C 0.809 177.173 176.300 0.107 0.000 1.146 385 D CA 0.050 54.141 54.000 0.151 0.000 0.897 385 D CB 0.554 41.508 40.800 0.257 0.000 1.197 385 D HN 0.099 nan 8.370 nan 0.000 0.432 386 I N 1.423 121.978 120.570 -0.026 0.000 2.428 386 I HA 0.263 4.427 4.170 -0.010 0.000 0.296 386 I C 0.023 176.071 176.117 -0.116 0.000 0.985 386 I CA -0.341 60.888 61.300 -0.119 0.000 1.260 386 I CB 1.150 38.975 38.000 -0.291 0.000 1.389 386 I HN 0.151 nan 8.210 nan 0.000 0.484 387 I N 5.724 126.220 120.570 -0.124 0.000 2.355 387 I HA 0.659 4.823 4.170 -0.010 0.000 0.288 387 I C -0.130 175.791 176.117 -0.326 0.000 0.999 387 I CA -0.130 61.074 61.300 -0.160 0.000 1.163 387 I CB 1.308 39.252 38.000 -0.094 0.000 1.316 387 I HN 0.632 nan 8.210 nan 0.000 0.454 388 A N 7.358 129.926 122.820 -0.421 0.000 2.401 388 A HA 0.919 5.233 4.320 -0.010 0.000 0.310 388 A C -0.979 176.383 177.584 -0.370 0.000 1.075 388 A CA -0.570 51.184 52.037 -0.473 0.000 0.746 388 A CB 1.306 19.864 19.000 -0.736 0.000 1.277 388 A HN 0.634 nan 8.150 nan 0.000 0.425 389 L N 0.610 121.652 121.223 -0.302 0.000 2.330 389 L HA 0.469 4.803 4.340 -0.010 0.000 0.271 389 L C -1.169 175.695 176.870 -0.010 0.000 1.013 389 L CA -0.625 54.049 54.840 -0.276 0.000 0.816 389 L CB 1.812 43.502 42.059 -0.615 0.000 1.287 389 L HN 0.801 nan 8.230 nan 0.000 0.435 390 Y N 2.903 123.191 120.300 -0.018 0.000 2.787 390 Y HA 0.341 4.886 4.550 -0.009 0.000 0.352 390 Y C -1.986 173.928 175.900 0.024 0.000 1.027 390 Y CA -2.069 56.067 58.100 0.060 0.000 1.219 390 Y CB 0.951 39.525 38.460 0.190 0.000 1.110 390 Y HN 0.362 nan 8.280 nan 0.000 0.614 391 P HA -0.227 nan 4.420 nan 0.000 0.223 391 P C 1.459 178.533 177.300 -0.376 0.000 1.144 391 P CA 1.301 64.279 63.100 -0.204 0.000 0.783 391 P CB 0.256 31.759 31.700 -0.329 0.000 0.771 392 Q N -0.203 119.410 119.800 -0.312 0.000 2.197 392 Q HA -0.184 4.150 4.340 -0.010 0.000 0.207 392 Q C 1.858 177.900 176.000 0.070 0.000 0.984 392 Q CA 1.207 56.955 55.803 -0.093 0.000 0.869 392 Q CB -0.618 28.069 28.738 -0.085 0.000 0.906 392 Q HN 0.253 nan 8.270 nan 0.000 0.426 393 L N -0.027 121.287 121.223 0.151 0.000 2.131 393 L HA -0.201 4.133 4.340 -0.010 0.000 0.210 393 L C 2.607 179.570 176.870 0.155 0.000 1.092 393 L CA 1.167 56.126 54.840 0.198 0.000 0.759 393 L CB -0.359 41.862 42.059 0.269 0.000 0.903 393 L HN 0.452 nan 8.230 nan 0.000 0.435 394 M N -1.054 118.610 119.600 0.107 0.000 2.248 394 M HA -0.161 4.313 4.480 -0.010 0.000 0.265 394 M C 2.199 178.645 176.300 0.242 0.000 1.079 394 M CA 1.604 56.953 55.300 0.083 0.000 1.150 394 M CB -0.238 32.337 32.600 -0.042 0.000 1.366 394 M HN 0.258 nan 8.290 nan 0.000 0.433 395 H N 0.316 119.502 119.070 0.192 0.000 2.422 395 H HA -0.085 4.465 4.556 -0.010 0.000 0.298 395 H C 1.408 176.783 175.328 0.078 0.000 1.098 395 H CA 1.273 57.390 56.048 0.116 0.000 1.315 395 H CB -0.004 29.739 29.762 -0.032 0.000 1.382 395 H HN 0.374 nan 8.280 nan 0.000 0.523 396 L N 0.696 122.057 121.223 0.230 0.000 2.653 396 L HA 0.071 4.405 4.340 -0.010 0.000 0.231 396 L C 0.234 177.215 176.870 0.186 0.000 1.153 396 L CA -0.319 54.619 54.840 0.164 0.000 0.933 396 L CB 0.239 42.370 42.059 0.119 0.000 1.175 396 L HN 0.174 nan 8.230 nan 0.000 0.473 397 D N 2.435 122.976 120.400 0.235 0.000 2.339 397 D HA 0.069 4.703 4.640 -0.010 0.000 0.256 397 D C -1.423 174.984 176.300 0.178 0.000 1.214 397 D CA -1.808 52.298 54.000 0.178 0.000 0.877 397 D CB 1.702 42.588 40.800 0.143 0.000 1.111 397 D HN -0.027 nan 8.370 nan 0.000 0.478 398 P HA -0.126 nan 4.420 nan 0.000 0.226 398 P C 1.033 178.383 177.300 0.082 0.000 1.153 398 P CA 0.696 63.863 63.100 0.112 0.000 0.777 398 P CB 0.321 32.071 31.700 0.083 0.000 0.794 399 E N 0.365 120.605 120.200 0.067 0.000 2.150 399 E HA -0.109 4.235 4.350 -0.010 0.000 0.193 399 E C 1.816 178.425 176.600 0.014 0.000 0.985 399 E CA 0.886 57.310 56.400 0.040 0.000 0.814 399 E CB -0.352 29.372 29.700 0.041 0.000 0.752 399 E HN 0.217 nan 8.360 nan 0.000 0.466 400 I N -0.827 119.732 120.570 -0.019 0.000 3.081 400 I HA -0.029 4.135 4.170 -0.010 0.000 0.274 400 I C 0.079 176.005 176.117 -0.320 0.000 1.178 400 I CA 0.191 61.380 61.300 -0.185 0.000 1.460 400 I CB 0.451 38.279 38.000 -0.286 0.000 1.137 400 I HN 0.010 nan 8.210 nan 0.000 0.443 401 Y N 1.409 121.757 120.300 0.080 0.000 2.681 401 Y HA 0.396 4.940 4.550 -0.010 0.000 0.347 401 Y C -2.548 173.374 175.900 0.037 0.000 1.029 401 Y CA -3.375 54.755 58.100 0.051 0.000 1.279 401 Y CB 0.210 38.684 38.460 0.025 0.000 1.096 401 Y HN -0.135 nan 8.280 nan 0.000 0.580 402 P HA -0.047 nan 4.420 nan 0.000 0.264 402 P C 0.169 177.518 177.300 0.082 0.000 1.183 402 P CA 0.787 63.939 63.100 0.088 0.000 0.763 402 P CB 0.485 32.216 31.700 0.051 0.000 0.807 403 D N 3.478 123.919 120.400 0.068 0.000 2.746 403 D HA -0.125 4.509 4.640 -0.010 0.000 0.241 403 D C -1.209 175.130 176.300 0.066 0.000 1.140 403 D CA 0.189 54.224 54.000 0.058 0.000 0.707 403 D CB -0.492 40.334 40.800 0.042 0.000 1.034 403 D HN 0.272 nan 8.370 nan 0.000 0.423 404 P HA -0.133 nan 4.420 nan 0.000 0.221 404 P C 1.720 179.048 177.300 0.047 0.000 1.145 404 P CA 0.690 63.841 63.100 0.085 0.000 0.795 404 P CB 0.083 31.852 31.700 0.115 0.000 0.775 405 L N -1.251 120.004 121.223 0.053 0.000 2.592 405 L HA 0.144 4.478 4.340 -0.010 0.000 0.227 405 L C 0.529 177.439 176.870 0.067 0.000 1.127 405 L CA 0.251 55.121 54.840 0.051 0.000 0.884 405 L CB -0.549 41.542 42.059 0.053 0.000 1.065 405 L HN -0.143 nan 8.230 nan 0.000 0.457 406 T N 0.188 114.782 114.554 0.067 0.000 2.795 406 T HA 0.229 4.573 4.350 -0.010 0.000 0.282 406 T C -0.524 174.240 174.700 0.106 0.000 0.980 406 T CA -0.317 61.838 62.100 0.091 0.000 1.012 406 T CB 1.334 70.242 68.868 0.066 0.000 0.936 406 T HN -0.053 nan 8.240 nan 0.000 0.457 407 F N 4.340 124.302 119.950 0.020 0.000 2.462 407 F HA 0.284 4.805 4.527 -0.010 0.000 0.360 407 F C 0.430 176.258 175.800 0.047 0.000 1.134 407 F CA -0.443 57.573 58.000 0.026 0.000 1.148 407 F CB 0.016 39.037 39.000 0.034 0.000 1.147 407 F HN 0.315 nan 8.300 nan 0.000 0.550 408 K N 7.801 127.931 120.400 -0.451 0.000 2.347 408 K HA 0.046 4.360 4.320 -0.010 0.000 0.262 408 K C 0.410 176.598 176.600 -0.686 0.000 1.052 408 K CA -0.602 55.436 56.287 -0.414 0.000 0.946 408 K CB 0.585 32.940 32.500 -0.242 0.000 1.220 408 K HN 0.819 nan 8.250 nan 0.000 0.450 409 Y N 1.873 121.786 120.300 -0.644 0.000 2.315 409 Y HA -0.185 4.359 4.550 -0.010 0.000 0.288 409 Y C 0.995 176.779 175.900 -0.193 0.000 1.154 409 Y CA 1.352 59.164 58.100 -0.480 0.000 1.229 409 Y CB -0.102 38.334 38.460 -0.039 0.000 0.980 409 Y HN 0.482 nan 8.280 nan 0.000 0.540 410 D N 0.140 119.904 120.400 -1.060 0.000 2.395 410 D HA 0.031 4.665 4.640 -0.010 0.000 0.226 410 D C 1.696 177.784 176.300 -0.352 0.000 1.146 410 D CA -0.197 53.359 54.000 -0.739 0.000 0.830 410 D CB -0.490 39.783 40.800 -0.878 0.000 0.958 410 D HN 0.442 nan 8.370 nan 0.000 0.501 411 R N -0.329 119.994 120.500 -0.295 0.000 2.115 411 R HA -0.098 4.236 4.340 -0.010 0.000 0.230 411 R C 0.307 176.468 176.300 -0.231 0.000 1.111 411 R CA 0.968 56.913 56.100 -0.258 0.000 0.976 411 R CB -0.030 30.073 30.300 -0.327 0.000 0.870 411 R HN 0.221 nan 8.270 nan 0.000 0.445 412 Y N 0.016 120.321 120.300 0.009 0.000 2.708 412 Y HA 0.311 4.855 4.550 -0.010 0.000 0.287 412 Y C -0.437 175.475 175.900 0.020 0.000 1.145 412 Y CA -0.330 57.830 58.100 0.099 0.000 1.249 412 Y CB 0.579 39.052 38.460 0.022 0.000 1.152 412 Y HN -0.094 nan 8.280 nan 0.000 0.532 413 L N 1.127 122.374 121.223 0.040 0.000 2.329 413 L HA 0.374 4.708 4.340 -0.010 0.000 0.279 413 L C -0.344 176.494 176.870 -0.054 0.000 1.014 413 L CA -1.081 53.755 54.840 -0.006 0.000 0.814 413 L CB 1.484 43.515 42.059 -0.046 0.000 1.257 413 L HN 0.186 nan 8.230 nan 0.000 0.424 414 D N 1.154 121.526 120.400 -0.047 0.000 2.506 414 D HA 0.228 4.862 4.640 -0.010 0.000 0.272 414 D C 0.997 177.262 176.300 -0.058 0.000 1.214 414 D CA 0.075 54.030 54.000 -0.074 0.000 1.067 414 D CB 0.514 41.270 40.800 -0.072 0.000 1.117 414 D HN 0.532 nan 8.370 nan 0.000 0.578 415 E N -0.261 119.904 120.200 -0.059 0.000 2.171 415 E HA -0.234 4.110 4.350 -0.010 0.000 0.197 415 E C 1.444 178.028 176.600 -0.027 0.000 0.997 415 E CA 1.600 57.974 56.400 -0.043 0.000 0.810 415 E CB -1.028 28.646 29.700 -0.042 0.000 0.738 415 E HN 0.509 nan 8.360 nan 0.000 0.467 416 N N -0.469 118.217 118.700 -0.023 0.000 2.521 416 N HA 0.112 4.846 4.740 -0.010 0.000 0.188 416 N C 1.402 176.911 175.510 -0.002 0.000 1.146 416 N CA 0.959 54.002 53.050 -0.011 0.000 0.893 416 N CB 0.697 39.178 38.487 -0.010 0.000 0.975 416 N HN 0.659 nan 8.380 nan 0.000 0.451 417 G N -0.264 108.534 108.800 -0.003 0.000 2.143 417 G HA2 -0.314 3.640 3.960 -0.010 0.000 0.248 417 G HA3 -0.314 3.640 3.960 -0.010 0.000 0.248 417 G C 0.333 175.244 174.900 0.018 0.000 0.991 417 G CA 0.980 46.087 45.100 0.011 0.000 0.689 417 G HN 0.762 nan 8.290 nan 0.000 0.522 418 K N -0.369 120.037 120.400 0.010 0.000 2.177 418 K HA 0.866 5.180 4.320 -0.010 0.000 0.238 418 K C 0.616 177.231 176.600 0.026 0.000 1.015 418 K CA 0.352 56.650 56.287 0.017 0.000 0.922 418 K CB 0.304 32.809 32.500 0.009 0.000 1.127 418 K HN 0.591 nan 8.250 nan 0.000 0.469 419 T N 2.029 116.606 114.554 0.039 0.000 2.853 419 T HA 0.166 4.511 4.350 -0.010 0.000 0.298 419 T C 0.172 174.915 174.700 0.072 0.000 0.978 419 T CA 0.170 62.310 62.100 0.067 0.000 1.152 419 T CB 0.001 68.905 68.868 0.060 0.000 0.914 419 T HN 0.504 nan 8.240 nan 0.000 0.539 420 K N 2.347 122.811 120.400 0.107 0.000 2.234 420 K HA 0.268 4.582 4.320 -0.010 0.000 0.282 420 K C 0.812 177.510 176.600 0.163 0.000 1.039 420 K CA -0.388 55.921 56.287 0.037 0.000 0.928 420 K CB 0.521 32.988 32.500 -0.056 0.000 1.039 420 K HN 0.699 nan 8.250 nan 0.000 0.470 421 T N -1.219 113.332 114.554 -0.005 0.000 3.144 421 T HA 0.061 4.405 4.350 -0.010 0.000 0.290 421 T C -0.111 174.427 174.700 -0.269 0.000 0.966 421 T CA -0.393 61.753 62.100 0.076 0.000 0.907 421 T CB -0.043 68.898 68.868 0.121 0.000 1.152 421 T HN 0.567 nan 8.240 nan 0.000 0.532 422 T N 0.504 114.692 114.554 -0.610 0.000 2.788 422 T HA 0.762 5.106 4.350 -0.010 0.000 0.296 422 T C -1.051 172.875 174.700 -1.290 0.000 1.009 422 T CA -0.657 60.974 62.100 -0.781 0.000 0.949 422 T CB 0.443 69.004 68.868 -0.512 0.000 0.946 422 T HN 0.154 nan 8.240 nan 0.000 0.453 423 F N 1.708 121.090 119.950 -0.948 0.000 2.601 423 F HA 0.634 5.155 4.527 -0.010 0.000 0.309 423 F C -0.979 174.346 175.800 -0.790 0.000 1.089 423 F CA -1.225 56.313 58.000 -0.770 0.000 0.940 423 F CB 2.048 40.586 39.000 -0.770 0.000 1.273 423 F HN 0.542 nan 8.300 nan 0.000 0.450 424 Y N 0.450 120.703 120.300 -0.079 0.000 2.545 424 Y HA 0.612 5.156 4.550 -0.010 0.000 0.348 424 Y C -0.637 175.224 175.900 -0.065 0.000 1.002 424 Y CA -1.126 56.930 58.100 -0.074 0.000 1.039 424 Y CB 2.159 40.566 38.460 -0.089 0.000 1.271 424 Y HN 0.681 nan 8.280 nan 0.000 0.467 425 C N 3.992 123.361 119.300 0.115 0.000 2.381 425 C HA 0.448 4.902 4.460 -0.010 0.000 0.328 425 C C -0.693 174.331 174.990 0.057 0.000 1.190 425 C CA -0.898 58.153 59.018 0.054 0.000 1.369 425 C CB -0.982 26.762 27.740 0.007 0.000 2.029 425 C HN 1.001 nan 8.230 nan 0.000 0.448 426 N N 3.802 122.527 118.700 0.042 0.000 2.725 426 N HA -0.184 4.550 4.740 -0.010 0.000 0.251 426 N C 1.017 176.542 175.510 0.026 0.000 1.031 426 N CA 1.944 55.012 53.050 0.030 0.000 0.720 426 N CB -1.370 37.138 38.487 0.035 0.000 0.930 426 N HN 1.806 nan 8.380 nan 0.000 0.543 427 G N -1.719 107.091 108.800 0.016 0.000 2.257 427 G HA2 -0.359 3.595 3.960 -0.010 0.000 0.267 427 G HA3 -0.359 3.595 3.960 -0.010 0.000 0.267 427 G C 0.136 175.090 174.900 0.090 0.000 0.984 427 G CA 0.742 45.830 45.100 -0.020 0.000 0.626 427 G HN 0.459 nan 8.290 nan 0.000 0.540 428 L N 0.776 122.077 121.223 0.129 0.000 2.326 428 L HA 0.412 4.746 4.340 -0.010 0.000 0.278 428 L C 0.959 177.939 176.870 0.184 0.000 1.092 428 L CA -0.600 54.320 54.840 0.133 0.000 0.810 428 L CB 1.292 43.389 42.059 0.064 0.000 1.153 428 L HN 0.120 nan 8.230 nan 0.000 0.439 429 K N 3.821 124.298 120.400 0.128 0.000 2.339 429 K HA 0.311 4.625 4.320 -0.010 0.000 0.286 429 K C -0.819 175.720 176.600 -0.101 0.000 1.050 429 K CA -0.424 55.793 56.287 -0.117 0.000 0.956 429 K CB 0.505 32.926 32.500 -0.133 0.000 0.990 429 K HN 0.496 nan 8.250 nan 0.000 0.475 430 L N 4.921 126.067 121.223 -0.129 0.000 2.305 430 L HA 0.132 4.466 4.340 -0.010 0.000 0.281 430 L C 1.279 178.196 176.870 0.078 0.000 1.085 430 L CA -0.285 54.566 54.840 0.019 0.000 0.813 430 L CB 1.196 43.321 42.059 0.111 0.000 1.157 430 L HN 0.709 nan 8.230 nan 0.000 0.436 431 K N 3.090 123.471 120.400 -0.032 0.000 2.076 431 K HA -0.040 4.274 4.320 -0.010 0.000 0.204 431 K C -0.226 176.169 176.600 -0.341 0.000 1.051 431 K CA 1.221 57.363 56.287 -0.243 0.000 0.949 431 K CB 0.079 32.281 32.500 -0.497 0.000 0.726 431 K HN 0.431 nan 8.250 nan 0.000 0.443 432 Y N 0.890 121.293 120.300 0.172 0.000 2.417 432 Y HA 0.217 4.761 4.550 -0.010 0.000 0.336 432 Y C -0.427 175.563 175.900 0.151 0.000 0.961 432 Y CA -1.022 57.139 58.100 0.101 0.000 1.215 432 Y CB 0.875 39.434 38.460 0.166 0.000 1.120 432 Y HN 0.149 nan 8.280 nan 0.000 0.499 433 Y N -0.099 120.367 120.300 0.276 0.000 2.515 433 Y HA 0.348 4.892 4.550 -0.010 0.000 0.267 433 Y C -1.004 175.159 175.900 0.438 0.000 1.058 433 Y CA -1.077 57.166 58.100 0.238 0.000 1.231 433 Y CB 0.420 38.935 38.460 0.092 0.000 1.350 433 Y HN 0.381 nan 8.280 nan 0.000 0.554 434 Y N 2.487 122.710 120.300 -0.129 0.000 2.333 434 Y HA 0.604 5.148 4.550 -0.010 0.000 0.324 434 Y C -0.631 175.317 175.900 0.079 0.000 1.033 434 Y CA -1.553 56.576 58.100 0.049 0.000 1.224 434 Y CB 1.357 39.728 38.460 -0.149 0.000 1.120 434 Y HN 0.168 nan 8.280 nan 0.000 0.457 435 M N 7.799 127.387 119.600 -0.019 0.000 2.705 435 M HA 0.218 4.692 4.480 -0.010 0.000 0.387 435 M C -1.850 174.324 176.300 -0.211 0.000 1.204 435 M CA -1.050 54.197 55.300 -0.088 0.000 0.905 435 M CB 0.715 33.302 32.600 -0.022 0.000 1.394 435 M HN 0.383 nan 8.290 nan 0.000 0.515 436 P HA -0.055 nan 4.420 nan 0.000 0.230 436 P C 0.586 177.514 177.300 -0.620 0.000 1.158 436 P CA 1.214 63.978 63.100 -0.561 0.000 0.769 436 P CB -0.100 31.097 31.700 -0.839 0.000 0.807 437 F N -0.455 119.379 119.950 -0.193 0.000 2.664 437 F HA 0.393 4.914 4.527 -0.009 0.000 0.303 437 F C 1.782 177.522 175.800 -0.101 0.000 1.092 437 F CA 0.463 58.393 58.000 -0.117 0.000 1.305 437 F CB -0.123 38.825 39.000 -0.087 0.000 1.054 437 F HN 0.030 nan 8.300 nan 0.000 0.565 438 G N 0.492 109.292 108.800 0.001 0.000 2.593 438 G HA2 -0.036 3.918 3.960 -0.010 0.000 0.237 438 G HA3 -0.036 3.918 3.960 -0.010 0.000 0.237 438 G C -0.340 174.553 174.900 -0.011 0.000 1.312 438 G CA -0.341 44.736 45.100 -0.038 0.000 0.896 438 G HN 0.350 nan 8.290 nan 0.000 0.574 439 S N -1.514 114.151 115.700 -0.058 0.000 2.611 439 S HA 0.777 5.241 4.470 -0.010 0.000 0.270 439 S C 0.754 175.287 174.600 -0.111 0.000 1.131 439 S CA 1.117 59.294 58.200 -0.038 0.000 0.826 439 S CB 0.970 64.162 63.200 -0.014 0.000 1.095 439 S HN 2.946 nan 8.310 nan 0.000 0.461 440 G N 1.735 110.490 108.800 -0.074 0.000 2.514 440 G HA2 -0.002 3.953 3.960 -0.010 0.000 0.265 440 G HA3 -0.002 3.953 3.960 -0.010 0.000 0.265 440 G C 0.942 175.682 174.900 -0.266 0.000 1.150 440 G CA 0.408 45.414 45.100 -0.156 0.000 0.959 440 G HN 1.692 nan 8.290 nan 0.000 0.556 441 A N -0.823 121.681 122.820 -0.526 0.000 2.044 441 A HA 0.635 4.949 4.320 -0.010 0.000 0.213 441 A C 2.028 179.262 177.584 -0.584 0.000 1.169 441 A CA 2.337 53.850 52.037 -0.872 0.000 0.724 441 A CB -0.637 17.092 19.000 -2.118 0.000 0.840 441 A HN 2.460 nan 8.150 nan 0.000 0.463 442 T N 0.491 114.823 114.554 -0.369 0.000 3.945 442 T HA 0.582 4.926 4.350 -0.010 0.000 0.306 442 T C -0.231 174.421 174.700 -0.080 0.000 1.475 442 T CA 0.053 62.097 62.100 -0.094 0.000 1.177 442 T CB -0.741 68.088 68.868 -0.065 0.000 1.272 442 T HN 0.353 nan 8.240 nan 0.000 0.930 443 I N 1.269 121.816 120.570 -0.039 0.000 2.619 443 I HA 0.371 4.535 4.170 -0.010 0.000 0.292 443 I C -0.029 176.110 176.117 0.037 0.000 1.100 443 I CA -1.188 60.111 61.300 -0.002 0.000 1.043 443 I CB 1.617 39.607 38.000 -0.017 0.000 1.239 443 I HN 0.423 nan 8.210 nan 0.000 0.420 444 C N 9.804 129.149 119.300 0.075 0.000 2.519 444 C HA 0.123 4.577 4.460 -0.010 0.000 0.402 444 C C -0.889 174.114 174.990 0.023 0.000 1.475 444 C CA -0.842 58.222 59.018 0.078 0.000 1.504 444 C CB -0.085 27.783 27.740 0.214 0.000 2.454 444 C HN 0.629 nan 8.230 nan 0.000 0.615 445 P HA 0.059 nan 4.420 nan 0.000 0.229 445 P C 1.147 178.443 177.300 -0.006 0.000 1.160 445 P CA 1.568 64.686 63.100 0.030 0.000 0.777 445 P CB -0.039 31.725 31.700 0.107 0.000 0.814 446 G N 0.924 109.715 108.800 -0.015 0.000 3.181 446 G HA2 -0.073 3.881 3.960 -0.010 0.000 0.219 446 G HA3 -0.073 3.881 3.960 -0.010 0.000 0.219 446 G C 1.591 176.474 174.900 -0.027 0.000 1.182 446 G CA -0.237 44.878 45.100 0.026 0.000 0.791 446 G HN 0.313 nan 8.290 nan 0.000 0.537 447 R N -0.035 120.352 120.500 -0.189 0.000 2.081 447 R HA 0.025 4.359 4.340 -0.010 0.000 0.235 447 R C 1.866 177.864 176.300 -0.503 0.000 1.131 447 R CA 0.945 56.701 56.100 -0.574 0.000 0.960 447 R CB -0.652 29.023 30.300 -1.041 0.000 0.856 447 R HN 0.369 nan 8.270 nan 0.000 0.436 448 L N -0.025 120.990 121.223 -0.346 0.000 2.056 448 L HA -0.082 4.252 4.340 -0.010 0.000 0.207 448 L C 2.641 179.239 176.870 -0.453 0.000 1.078 448 L CA 1.124 55.723 54.840 -0.402 0.000 0.749 448 L CB -0.592 41.286 42.059 -0.302 0.000 0.901 448 L HN 0.094 nan 8.230 nan 0.000 0.433 449 F N 1.334 121.093 119.950 -0.318 0.000 2.134 449 F HA -0.168 4.353 4.527 -0.010 0.000 0.299 449 F C 2.458 178.190 175.800 -0.113 0.000 1.097 449 F CA 0.986 58.880 58.000 -0.177 0.000 1.264 449 F CB -0.430 38.512 39.000 -0.097 0.000 1.001 449 F HN -0.016 nan 8.300 nan 0.000 0.479 450 A N 1.180 123.817 122.820 -0.305 0.000 1.892 450 A HA -0.195 4.120 4.320 -0.010 0.000 0.218 450 A C 2.241 179.703 177.584 -0.203 0.000 1.188 450 A CA 2.069 53.943 52.037 -0.273 0.000 0.631 450 A CB -1.135 17.879 19.000 0.023 0.000 0.822 450 A HN 0.405 nan 8.150 nan 0.000 0.447 451 I N -0.301 120.174 120.570 -0.159 0.000 2.226 451 I HA -0.245 3.919 4.170 -0.010 0.000 0.245 451 I C 2.244 178.346 176.117 -0.026 0.000 1.100 451 I CA 1.775 63.030 61.300 -0.075 0.000 1.374 451 I CB -1.993 35.944 38.000 -0.106 0.000 1.057 451 I HN 0.508 nan 8.210 nan 0.000 0.413 452 H N 0.813 119.807 119.070 -0.128 0.000 2.319 452 H HA -0.197 4.353 4.556 -0.010 0.000 0.299 452 H C 2.226 177.461 175.328 -0.154 0.000 1.092 452 H CA 1.477 57.460 56.048 -0.108 0.000 1.302 452 H CB 0.116 29.844 29.762 -0.058 0.000 1.373 452 H HN 0.513 nan 8.280 nan 0.000 0.497 453 E N 1.098 121.179 120.200 -0.198 0.000 2.150 453 E HA -0.128 4.216 4.350 -0.010 0.000 0.193 453 E C 1.967 178.516 176.600 -0.086 0.000 0.985 453 E CA 1.112 57.372 56.400 -0.233 0.000 0.814 453 E CB -0.169 29.209 29.700 -0.535 0.000 0.752 453 E HN 0.525 nan 8.360 nan 0.000 0.466 454 I N 1.197 121.726 120.570 -0.069 0.000 2.286 454 I HA -0.189 3.975 4.170 -0.010 0.000 0.245 454 I C 2.477 178.657 176.117 0.106 0.000 1.104 454 I CA 1.057 62.371 61.300 0.023 0.000 1.397 454 I CB -0.227 37.782 38.000 0.015 0.000 1.072 454 I HN 0.048 nan 8.210 nan 0.000 0.417 455 K N 0.724 121.166 120.400 0.071 0.000 2.032 455 K HA -0.238 4.076 4.320 -0.010 0.000 0.209 455 K C 2.185 178.815 176.600 0.050 0.000 1.048 455 K CA 1.601 57.929 56.287 0.068 0.000 0.927 455 K CB -0.215 32.325 32.500 0.066 0.000 0.712 455 K HN 0.372 nan 8.250 nan 0.000 0.441 456 Q N -0.150 119.674 119.800 0.041 0.000 2.061 456 Q HA -0.202 4.132 4.340 -0.010 0.000 0.204 456 Q C 2.013 178.036 176.000 0.038 0.000 0.984 456 Q CA 1.809 57.621 55.803 0.016 0.000 0.846 456 Q CB -0.263 28.482 28.738 0.013 0.000 0.902 456 Q HN 0.282 nan 8.270 nan 0.000 0.421 457 F N 1.137 121.056 119.950 -0.052 0.000 2.095 457 F HA -0.217 4.305 4.527 -0.010 0.000 0.298 457 F C 1.750 177.542 175.800 -0.013 0.000 1.104 457 F CA 1.337 59.317 58.000 -0.033 0.000 1.232 457 F CB -0.103 38.876 39.000 -0.034 0.000 0.987 457 F HN -0.034 nan 8.300 nan 0.000 0.475 458 L N -0.142 121.105 121.223 0.039 0.000 2.046 458 L HA -0.221 4.113 4.340 -0.010 0.000 0.208 458 L C 2.497 179.298 176.870 -0.115 0.000 1.077 458 L CA 1.346 56.153 54.840 -0.055 0.000 0.747 458 L CB -0.753 41.344 42.059 0.063 0.000 0.896 458 L HN 0.189 nan 8.230 nan 0.000 0.432 459 I N -0.073 120.447 120.570 -0.085 0.000 2.151 459 I HA -0.352 3.812 4.170 -0.010 0.000 0.243 459 I C 2.411 178.410 176.117 -0.196 0.000 1.080 459 I CA 1.614 62.851 61.300 -0.105 0.000 1.339 459 I CB -0.239 37.710 38.000 -0.085 0.000 1.039 459 I HN 0.223 nan 8.210 nan 0.000 0.409 460 L N -0.904 120.141 121.223 -0.297 0.000 2.156 460 L HA -0.171 4.163 4.340 -0.010 0.000 0.208 460 L C 2.602 179.220 176.870 -0.420 0.000 1.095 460 L CA 0.664 55.182 54.840 -0.536 0.000 0.770 460 L CB -0.418 41.295 42.059 -0.576 0.000 0.914 460 L HN 0.265 nan 8.230 nan 0.000 0.439 461 M N -0.226 119.195 119.600 -0.298 0.000 2.086 461 M HA -0.168 4.306 4.480 -0.010 0.000 0.261 461 M C 2.378 178.716 176.300 0.062 0.000 1.067 461 M CA 1.833 57.093 55.300 -0.067 0.000 1.116 461 M CB -0.962 31.444 32.600 -0.323 0.000 1.348 461 M HN 0.216 nan 8.290 nan 0.000 0.407 462 L N -0.760 120.445 121.223 -0.029 0.000 2.131 462 L HA -0.187 4.147 4.340 -0.010 0.000 0.210 462 L C 2.383 179.281 176.870 0.048 0.000 1.092 462 L CA 0.898 55.750 54.840 0.020 0.000 0.759 462 L CB -0.544 41.511 42.059 -0.006 0.000 0.903 462 L HN 0.261 nan 8.230 nan 0.000 0.435 463 S N -1.730 113.976 115.700 0.010 0.000 2.425 463 S HA -0.046 4.418 4.470 -0.010 0.000 0.225 463 S C 1.712 176.478 174.600 0.276 0.000 1.024 463 S CA 0.566 58.821 58.200 0.091 0.000 0.951 463 S CB -0.108 63.089 63.200 -0.006 0.000 0.796 463 S HN 0.293 nan 8.310 nan 0.000 0.498 464 Y N -0.039 120.209 120.300 -0.086 0.000 2.476 464 Y HA 0.431 4.975 4.550 -0.010 0.000 0.283 464 Y C 0.313 175.911 175.900 -0.503 0.000 1.109 464 Y CA -1.067 56.844 58.100 -0.314 0.000 1.246 464 Y CB -0.107 37.937 38.460 -0.694 0.000 1.068 464 Y HN 0.136 nan 8.280 nan 0.000 0.552 465 F N -0.252 119.772 119.950 0.123 0.000 2.588 465 F HA 0.398 4.919 4.527 -0.009 0.000 0.314 465 F C 0.083 175.849 175.800 -0.057 0.000 1.069 465 F CA -1.414 56.559 58.000 -0.045 0.000 0.931 465 F CB 1.388 40.340 39.000 -0.079 0.000 1.260 465 F HN -0.384 nan 8.300 nan 0.000 0.465 466 E N 2.583 122.827 120.200 0.074 0.000 2.301 466 E HA 0.532 4.876 4.350 -0.010 0.000 0.275 466 E C -0.953 175.784 176.600 0.228 0.000 1.030 466 E CA -0.338 56.105 56.400 0.071 0.000 0.852 466 E CB 1.807 31.442 29.700 -0.107 0.000 1.060 466 E HN 0.477 nan 8.360 nan 0.000 0.401 467 L N 1.899 123.304 121.223 0.304 0.000 2.436 467 L HA 0.438 4.772 4.340 -0.010 0.000 0.268 467 L C -0.259 176.760 176.870 0.248 0.000 0.974 467 L CA -0.399 54.617 54.840 0.294 0.000 0.826 467 L CB 1.905 44.091 42.059 0.212 0.000 1.291 467 L HN 0.383 nan 8.230 nan 0.000 0.406 468 E N 3.029 123.337 120.200 0.180 0.000 2.343 468 E HA 0.478 4.822 4.350 -0.010 0.000 0.278 468 E C -1.378 175.262 176.600 0.066 0.000 0.910 468 E CA -0.768 55.654 56.400 0.036 0.000 0.757 468 E CB 3.047 32.645 29.700 -0.170 0.000 1.218 468 E HN 0.418 nan 8.360 nan 0.000 0.435 469 L N 4.223 125.489 121.223 0.071 0.000 2.367 469 L HA 0.142 4.477 4.340 -0.010 0.000 0.275 469 L C 1.330 178.216 176.870 0.026 0.000 1.129 469 L CA -0.461 54.444 54.840 0.108 0.000 0.839 469 L CB 0.378 42.500 42.059 0.105 0.000 1.133 469 L HN 0.653 nan 8.230 nan 0.000 0.453 470 I N 1.198 121.788 120.570 0.035 0.000 2.335 470 I HA -0.142 4.022 4.170 -0.010 0.000 0.251 470 I C 1.033 177.149 176.117 -0.002 0.000 1.129 470 I CA 1.415 62.702 61.300 -0.021 0.000 1.402 470 I CB -0.515 37.482 38.000 -0.005 0.000 1.069 470 I HN 0.638 nan 8.210 nan 0.000 0.424 471 E N 0.677 120.903 120.200 0.043 0.000 2.683 471 E HA 0.288 4.632 4.350 -0.010 0.000 0.224 471 E C 1.207 177.846 176.600 0.065 0.000 1.046 471 E CA -0.080 56.348 56.400 0.047 0.000 0.811 471 E CB 0.973 30.710 29.700 0.062 0.000 1.296 471 E HN 0.217 nan 8.360 nan 0.000 0.421 472 G N 1.590 110.410 108.800 0.033 0.000 2.479 472 G HA2 -0.285 3.669 3.960 -0.010 0.000 0.220 472 G HA3 -0.285 3.669 3.960 -0.010 0.000 0.220 472 G C 1.161 176.079 174.900 0.031 0.000 1.115 472 G CA 0.748 45.862 45.100 0.024 0.000 0.757 472 G HN 0.304 nan 8.290 nan 0.000 0.560 473 Q N -0.344 119.481 119.800 0.041 0.000 2.281 473 Q HA 0.492 4.826 4.340 -0.010 0.000 0.215 473 Q C 1.105 177.147 176.000 0.070 0.000 0.867 473 Q CA 0.053 55.883 55.803 0.046 0.000 0.940 473 Q CB 0.802 29.560 28.738 0.032 0.000 1.111 473 Q HN 0.334 nan 8.270 nan 0.000 0.513 474 A N 1.560 124.435 122.820 0.090 0.000 2.546 474 A HA 0.115 4.429 4.320 -0.010 0.000 0.243 474 A C 0.072 177.748 177.584 0.152 0.000 1.063 474 A CA -0.195 51.907 52.037 0.109 0.000 0.757 474 A CB 0.131 19.199 19.000 0.114 0.000 0.991 474 A HN 0.068 nan 8.150 nan 0.000 0.503 475 K N 1.501 121.977 120.400 0.127 0.000 2.542 475 K HA 0.034 4.348 4.320 -0.010 0.000 0.276 475 K C 0.226 176.956 176.600 0.216 0.000 0.963 475 K CA 0.179 56.554 56.287 0.147 0.000 0.975 475 K CB 0.128 32.692 32.500 0.107 0.000 0.901 475 K HN 0.784 nan 8.250 nan 0.000 0.506 476 C N 6.428 125.889 119.300 0.270 0.000 2.634 476 C HA 0.249 4.703 4.460 -0.010 0.000 0.418 476 C C -2.029 173.111 174.990 0.250 0.000 1.373 476 C CA -1.630 57.613 59.018 0.376 0.000 1.756 476 C CB -0.775 27.199 27.740 0.390 0.000 2.589 476 C HN 0.640 nan 8.230 nan 0.000 0.602 477 P HA 0.271 nan 4.420 nan 0.000 0.271 477 P C -2.408 175.038 177.300 0.243 0.000 1.218 477 P CA -0.791 62.400 63.100 0.152 0.000 0.780 477 P CB -0.006 31.710 31.700 0.027 0.000 0.901 478 P HA 0.100 nan 4.420 nan 0.000 0.272 478 P C -0.207 177.199 177.300 0.177 0.000 1.230 478 P CA -0.038 63.143 63.100 0.135 0.000 0.788 478 P CB 0.524 32.271 31.700 0.078 0.000 0.949 479 L N 1.167 122.478 121.223 0.146 0.000 2.461 479 L HA 0.110 4.444 4.340 -0.010 0.000 0.272 479 L C 0.996 177.927 176.870 0.103 0.000 1.197 479 L CA 0.058 54.996 54.840 0.164 0.000 0.836 479 L CB -0.129 41.982 42.059 0.087 0.000 1.105 479 L HN 0.367 nan 8.230 nan 0.000 0.477 480 D N 2.224 122.676 120.400 0.088 0.000 2.411 480 D HA 0.071 4.705 4.640 -0.010 0.000 0.225 480 D C 0.405 176.738 176.300 0.055 0.000 1.156 480 D CA -0.024 53.997 54.000 0.035 0.000 0.874 480 D CB 0.967 41.754 40.800 -0.022 0.000 1.034 480 D HN 0.419 nan 8.370 nan 0.000 0.502 481 Q N 1.659 121.492 119.800 0.056 0.000 2.415 481 Q HA -0.025 4.309 4.340 -0.010 0.000 0.206 481 Q C 1.578 177.624 176.000 0.077 0.000 0.946 481 Q CA 0.062 55.912 55.803 0.078 0.000 0.951 481 Q CB 0.268 29.049 28.738 0.073 0.000 1.026 481 Q HN 0.562 nan 8.270 nan 0.000 0.510 482 S N 0.147 115.883 115.700 0.059 0.000 2.447 482 S HA -0.092 4.372 4.470 -0.010 0.000 0.233 482 S C 1.568 176.247 174.600 0.132 0.000 1.006 482 S CA 0.537 58.787 58.200 0.084 0.000 0.957 482 S CB 0.031 63.255 63.200 0.041 0.000 0.773 482 S HN 0.316 nan 8.310 nan 0.000 0.507 483 R N 1.296 121.863 120.500 0.111 0.000 2.388 483 R HA 0.444 4.778 4.340 -0.010 0.000 0.247 483 R C 0.422 176.826 176.300 0.174 0.000 0.931 483 R CA 0.240 56.419 56.100 0.132 0.000 1.082 483 R CB 0.077 30.439 30.300 0.104 0.000 1.135 483 R HN 0.453 nan 8.270 nan 0.000 0.525 484 A N 0.773 123.709 122.820 0.193 0.000 2.566 484 A HA 0.332 4.646 4.320 -0.010 0.000 0.245 484 A C 1.303 179.075 177.584 0.313 0.000 1.056 484 A CA 1.201 53.396 52.037 0.263 0.000 0.757 484 A CB -0.232 18.921 19.000 0.255 0.000 0.979 484 A HN 0.558 nan 8.150 nan 0.000 0.508 485 G N 1.110 110.120 108.800 0.350 0.000 2.284 485 G HA2 -0.222 3.732 3.960 -0.010 0.000 0.216 485 G HA3 -0.222 3.732 3.960 -0.010 0.000 0.216 485 G C 0.753 175.784 174.900 0.220 0.000 1.009 485 G CA 0.304 45.597 45.100 0.322 0.000 0.625 485 G HN 0.763 nan 8.290 nan 0.000 0.501 486 L N 0.858 122.206 121.223 0.209 0.000 2.529 486 L HA 0.514 4.848 4.340 -0.010 0.000 0.223 486 L C 1.686 178.661 176.870 0.176 0.000 1.113 486 L CA 1.167 56.154 54.840 0.246 0.000 0.861 486 L CB 0.164 42.397 42.059 0.289 0.000 1.012 486 L HN 0.978 nan 8.230 nan 0.000 0.461 487 G N -0.139 108.707 108.800 0.077 0.000 2.295 487 G HA2 -0.043 3.911 3.960 -0.010 0.000 0.155 487 G HA3 -0.043 3.911 3.960 -0.010 0.000 0.155 487 G C -0.922 173.958 174.900 -0.033 0.000 1.307 487 G CA -0.849 44.245 45.100 -0.011 0.000 1.140 487 G HN -0.188 nan 8.290 nan 0.000 0.470 488 I N 2.588 123.129 120.570 -0.049 0.000 2.452 488 I HA 0.314 4.478 4.170 -0.010 0.000 0.287 488 I C 0.738 176.911 176.117 0.092 0.000 1.079 488 I CA -0.031 61.270 61.300 0.002 0.000 1.387 488 I CB 0.142 38.149 38.000 0.012 0.000 1.404 488 I HN 0.314 nan 8.210 nan 0.000 0.522 489 L N 8.883 130.184 121.223 0.129 0.000 2.331 489 L HA 0.321 4.655 4.340 -0.010 0.000 0.278 489 L C -1.870 175.214 176.870 0.357 0.000 1.106 489 L CA -1.604 53.342 54.840 0.177 0.000 0.824 489 L CB 0.772 42.912 42.059 0.135 0.000 1.142 489 L HN 0.353 nan 8.230 nan 0.000 0.443 490 P HA 0.230 nan 4.420 nan 0.000 0.275 490 P C -2.691 174.630 177.300 0.034 0.000 1.266 490 P CA -1.763 61.364 63.100 0.044 0.000 0.793 490 P CB -0.218 31.296 31.700 -0.311 0.000 1.074 491 P HA 0.064 nan 4.420 nan 0.000 0.275 491 P C 0.903 178.058 177.300 -0.240 0.000 1.228 491 P CA -0.302 62.674 63.100 -0.206 0.000 0.786 491 P CB 0.669 31.954 31.700 -0.693 0.000 0.927 492 L N 2.611 123.781 121.223 -0.088 0.000 2.046 492 L HA -0.045 4.289 4.340 -0.010 0.000 0.208 492 L C 0.280 177.054 176.870 -0.160 0.000 1.077 492 L CA 2.054 56.833 54.840 -0.101 0.000 0.747 492 L CB -0.839 41.201 42.059 -0.031 0.000 0.896 492 L HN 0.411 nan 8.230 nan 0.000 0.432 493 N N -0.988 117.608 118.700 -0.174 0.000 2.240 493 N HA 0.234 4.968 4.740 -0.010 0.000 0.302 493 N C -1.278 174.072 175.510 -0.267 0.000 1.106 493 N CA -0.688 52.253 53.050 -0.182 0.000 0.778 493 N CB 1.193 39.619 38.487 -0.102 0.000 1.431 493 N HN -0.040 nan 8.380 nan 0.000 0.479 494 D N 0.641 120.890 120.400 -0.252 0.000 2.357 494 D HA 0.336 4.970 4.640 -0.010 0.000 0.242 494 D C -0.594 175.631 176.300 -0.124 0.000 1.153 494 D CA -0.136 53.716 54.000 -0.247 0.000 0.918 494 D CB 0.634 41.347 40.800 -0.145 0.000 1.181 494 D HN 0.452 nan 8.370 nan 0.000 0.435 495 I N -1.872 118.661 120.570 -0.062 0.000 2.646 495 I HA 0.475 4.639 4.170 -0.010 0.000 0.299 495 I C -0.404 175.782 176.117 0.114 0.000 1.036 495 I CA -0.608 60.700 61.300 0.014 0.000 1.074 495 I CB 1.893 39.873 38.000 -0.032 0.000 1.258 495 I HN 0.119 nan 8.210 nan 0.000 0.430 496 E N 5.013 125.293 120.200 0.133 0.000 2.283 496 E HA 0.509 4.853 4.350 -0.010 0.000 0.278 496 E C -1.266 175.506 176.600 0.287 0.000 1.027 496 E CA -0.356 56.160 56.400 0.193 0.000 0.843 496 E CB 1.700 31.465 29.700 0.108 0.000 1.062 496 E HN 0.654 nan 8.360 nan 0.000 0.401 497 F N -0.020 119.957 119.950 0.046 0.000 2.664 497 F HA 0.668 5.189 4.527 -0.010 0.000 0.317 497 F C -1.173 174.641 175.800 0.024 0.000 1.108 497 F CA -1.245 56.770 58.000 0.026 0.000 0.957 497 F CB 1.776 40.795 39.000 0.033 0.000 1.365 497 F HN 0.103 nan 8.300 nan 0.000 0.475 498 K N 1.917 122.099 120.400 -0.363 0.000 2.378 498 K HA 0.490 4.804 4.320 -0.010 0.000 0.252 498 K C -2.096 174.377 176.600 -0.212 0.000 0.931 498 K CA -0.854 55.213 56.287 -0.366 0.000 0.794 498 K CB 2.204 34.464 32.500 -0.400 0.000 1.181 498 K HN 0.749 nan 8.250 nan 0.000 0.425 499 Y N 0.099 120.226 120.300 -0.288 0.000 2.534 499 Y HA 0.619 5.163 4.550 -0.010 0.000 0.345 499 Y C -1.412 174.315 175.900 -0.287 0.000 1.031 499 Y CA -1.179 56.722 58.100 -0.332 0.000 1.022 499 Y CB 1.580 39.449 38.460 -0.985 0.000 1.292 499 Y HN 0.408 nan 8.280 nan 0.000 0.459 500 K N 3.059 123.271 120.400 -0.313 0.000 2.553 500 K HA 0.461 4.775 4.320 -0.010 0.000 0.250 500 K C -1.899 174.589 176.600 -0.187 0.000 0.953 500 K CA -0.654 55.313 56.287 -0.534 0.000 0.800 500 K CB 1.386 33.028 32.500 -1.430 0.000 1.243 500 K HN 0.719 nan 8.250 nan 0.000 0.435 501 F N 3.364 123.287 119.950 -0.044 0.000 2.602 501 F HA 0.046 4.567 4.527 -0.010 0.000 0.385 501 F C 1.093 176.616 175.800 -0.461 0.000 1.063 501 F CA 0.350 58.214 58.000 -0.227 0.000 1.233 501 F CB 0.558 39.405 39.000 -0.255 0.000 1.067 501 F HN 0.297 nan 8.300 nan 0.000 0.564 502 K N 2.658 122.898 120.400 -0.267 0.000 2.319 502 K HA 0.130 4.445 4.320 -0.010 0.000 0.265 502 K C -0.829 175.359 176.600 -0.687 0.000 1.000 502 K CA -0.223 55.779 56.287 -0.476 0.000 0.943 502 K CB 0.378 32.579 32.500 -0.498 0.000 0.950 502 K HN 0.577 nan 8.250 nan 0.000 0.485 503 H N 1.085 119.872 119.070 -0.473 0.000 2.488 503 H HA 0.169 4.719 4.556 -0.010 0.000 0.322 503 H C -0.921 173.920 175.328 -0.811 0.000 1.078 503 H CA -0.651 55.075 56.048 -0.537 0.000 1.260 503 H CB 0.704 30.240 29.762 -0.378 0.000 1.425 503 H HN 0.479 nan 8.280 nan 0.000 0.471 504 H N 2.772 121.675 119.070 -0.278 0.000 2.552 504 H HA 0.209 4.759 4.556 -0.010 0.000 0.311 504 H C 0.073 175.228 175.328 -0.287 0.000 1.071 504 H CA -0.453 55.440 56.048 -0.259 0.000 1.307 504 H CB 0.478 30.170 29.762 -0.118 0.000 1.416 504 H HN 0.625 nan 8.280 nan 0.000 0.464 505 H N 0.000 119.138 119.070 0.113 0.000 2.539 505 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 505 H CA 0.000 56.085 56.048 0.061 0.000 1.023 505 H CB 0.000 29.783 29.762 0.035 0.000 1.292 505 H HN 0.000 nan 8.280 nan 0.000 0.496