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 3ooq_1_H DATA FIRST_RESID 6 DATA SEQUENCE KILFKNATVF PITSRPFKGD VLVSNGKVEK VGENIEDPDA EIVDLTGKFL DATA SEQUENCE FPGFVDAHSH IGLFEEGVGY YYSDGNEATD PVTPHVKALD GFNPQDPAIE DATA SEQUENCE RALAGGVTSV XIVPGSANPV GGQGSVIKFR SIIVEECIVK DPAGLKXAFG DATA SEQUENCE ENPKRVYGER KQTPSTRXGT AGVIRDYFTK VKNYXKKKEL AQKEGKEFTE DATA SEQUENCE TDLKXEVGEX VLRKKIPARX HAHRADDILT AIRIAEEFGF NLVIEHGTEA DATA SEQUENCE YKISKVLAEK KIPVVVGPLL TFRTKLELKD LTXETIAKLL KDGVLIALXC DATA SEQUENCE DHPVIPLEFA TVQAATAXRY GAKEEDLLKI LTVNPAKILG LEDRIGSIEP DATA SEQUENCE GKDADLVVWS GHPFDXKSVV ERVYIDGVEV FRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.538 176.600 -0.104 0.000 0.988 6 K CA 0.000 56.254 56.287 -0.054 0.000 0.838 6 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 7 I N 4.093 124.568 120.570 -0.158 0.000 2.498 7 I HA 0.471 4.639 4.170 -0.003 0.000 0.290 7 I C -1.210 174.679 176.117 -0.380 0.000 1.032 7 I CA -1.233 59.871 61.300 -0.327 0.000 1.073 7 I CB 1.789 39.495 38.000 -0.491 0.000 1.251 7 I HN 0.401 nan 8.210 nan 0.000 0.426 8 L N 6.877 127.849 121.223 -0.419 0.000 2.342 8 L HA 0.567 4.905 4.340 -0.003 0.000 0.276 8 L C -1.431 175.214 176.870 -0.374 0.000 0.997 8 L CA -0.015 54.650 54.840 -0.292 0.000 0.838 8 L CB 0.787 42.764 42.059 -0.138 0.000 1.224 8 L HN 0.254 nan 8.230 nan 0.000 0.416 9 F N 4.704 124.613 119.950 -0.068 0.000 2.424 9 F HA 0.477 5.002 4.527 -0.003 0.000 0.356 9 F C 0.574 176.352 175.800 -0.037 0.000 1.110 9 F CA -0.291 57.674 58.000 -0.059 0.000 1.161 9 F CB 0.798 39.750 39.000 -0.080 0.000 1.115 9 F HN 0.270 nan 8.300 nan 0.000 0.507 10 K N 2.241 122.711 120.400 0.117 0.000 2.206 10 K HA 0.237 4.555 4.320 -0.003 0.000 0.264 10 K C -0.094 176.538 176.600 0.054 0.000 0.967 10 K CA -0.910 55.414 56.287 0.063 0.000 0.844 10 K CB 1.490 34.007 32.500 0.028 0.000 1.099 10 K HN 0.604 nan 8.250 nan 0.000 0.441 11 N N 0.292 119.009 118.700 0.028 0.000 2.735 11 N HA -0.216 4.522 4.740 -0.003 0.000 0.248 11 N C -1.091 174.397 175.510 -0.036 0.000 1.083 11 N CA 0.829 53.879 53.050 -0.001 0.000 0.703 11 N CB -0.613 37.879 38.487 0.008 0.000 1.005 11 N HN 0.780 nan 8.380 nan 0.000 0.550 12 A N -0.802 121.981 122.820 -0.063 0.000 2.279 12 A HA 0.618 4.936 4.320 -0.003 0.000 0.303 12 A C 0.450 177.878 177.584 -0.259 0.000 1.108 12 A CA -0.044 51.915 52.037 -0.131 0.000 0.830 12 A CB 0.535 19.481 19.000 -0.090 0.000 1.106 12 A HN 0.297 nan 8.150 nan 0.000 0.493 13 T N 1.650 115.958 114.554 -0.409 0.000 2.751 13 T HA 0.367 4.715 4.350 -0.003 0.000 0.290 13 T C -0.019 174.453 174.700 -0.380 0.000 0.919 13 T CA 0.032 61.842 62.100 -0.485 0.000 1.136 13 T CB -0.146 68.265 68.868 -0.761 0.000 0.875 13 T HN 0.374 nan 8.240 nan 0.000 0.532 14 V N 4.763 124.331 119.914 -0.577 0.000 2.439 14 V HA 0.394 4.512 4.120 -0.003 0.000 0.282 14 V C -0.348 175.362 176.094 -0.640 0.000 1.039 14 V CA -0.662 61.273 62.300 -0.609 0.000 0.913 14 V CB 0.779 32.064 31.823 -0.897 0.000 0.983 14 V HN 0.742 nan 8.190 nan 0.000 0.460 15 F N 6.793 126.327 119.950 -0.693 0.000 2.307 15 F HA 0.420 4.945 4.527 -0.003 0.000 0.369 15 F C -1.416 174.140 175.800 -0.407 0.000 1.076 15 F CA -2.210 55.397 58.000 -0.655 0.000 1.149 15 F CB 1.659 39.871 39.000 -1.314 0.000 1.410 15 F HN 0.393 nan 8.300 nan 0.000 0.481 16 P HA -0.068 nan 4.420 nan 0.000 0.236 16 P C 1.132 178.454 177.300 0.038 0.000 1.177 16 P CA 0.774 63.866 63.100 -0.013 0.000 0.773 16 P CB 0.870 32.609 31.700 0.066 0.000 0.878 17 I N -2.307 118.299 120.570 0.060 0.000 4.407 17 I HA -0.333 3.835 4.170 -0.003 0.000 0.066 17 I C 1.763 177.933 176.117 0.088 0.000 0.591 17 I CA 2.508 63.876 61.300 0.115 0.000 1.050 17 I CB -2.955 35.134 38.000 0.149 0.000 0.939 17 I HN 0.121 nan 8.210 nan 0.000 0.169 18 T N -1.032 113.563 114.554 0.069 0.000 2.995 18 T HA 0.110 4.459 4.350 -0.003 0.000 0.269 18 T C 0.902 175.629 174.700 0.045 0.000 1.091 18 T CA 1.335 63.469 62.100 0.056 0.000 1.128 18 T CB 0.117 69.013 68.868 0.047 0.000 0.891 18 T HN 0.658 nan 8.240 nan 0.000 0.492 19 S N 0.870 116.597 115.700 0.046 0.000 2.671 19 S HA 0.551 5.019 4.470 -0.003 0.000 0.299 19 S C -0.233 174.383 174.600 0.028 0.000 1.116 19 S CA -1.328 56.893 58.200 0.036 0.000 0.912 19 S CB 1.490 64.711 63.200 0.034 0.000 1.130 19 S HN 0.624 nan 8.310 nan 0.000 0.501 20 R N 1.276 121.784 120.500 0.013 0.000 2.694 20 R HA 0.420 4.758 4.340 -0.003 0.000 0.268 20 R C -2.436 173.820 176.300 -0.073 0.000 1.061 20 R CA -1.149 54.932 56.100 -0.031 0.000 1.133 20 R CB -0.673 29.614 30.300 -0.021 0.000 1.020 20 R HN 0.409 nan 8.270 nan 0.000 0.475 21 P HA 0.092 nan 4.420 nan 0.000 0.271 21 P C -1.109 176.038 177.300 -0.256 0.000 1.218 21 P CA -0.035 62.685 63.100 -0.634 0.000 0.780 21 P CB 0.370 31.160 31.700 -1.517 0.000 0.901 22 F N -1.433 118.314 119.950 -0.338 0.000 2.662 22 F HA 0.630 5.155 4.527 -0.003 0.000 0.312 22 F C -0.730 174.959 175.800 -0.185 0.000 1.113 22 F CA -1.749 56.126 58.000 -0.209 0.000 0.951 22 F CB 1.484 40.394 39.000 -0.149 0.000 1.344 22 F HN 0.048 nan 8.300 nan 0.000 0.462 23 K N 1.322 121.727 120.400 0.009 0.000 2.285 23 K HA 0.672 4.990 4.320 -0.003 0.000 0.286 23 K C -0.157 176.520 176.600 0.128 0.000 1.072 23 K CA 0.154 56.408 56.287 -0.055 0.000 0.913 23 K CB 0.521 33.003 32.500 -0.030 0.000 1.067 23 K HN 1.053 nan 8.250 nan 0.000 0.479 24 G N 2.673 111.476 108.800 0.004 0.000 2.500 24 G HA2 0.231 4.189 3.960 -0.003 0.000 0.299 24 G HA3 0.231 4.189 3.960 -0.003 0.000 0.299 24 G C -1.726 173.216 174.900 0.071 0.000 1.242 24 G CA -0.661 44.554 45.100 0.191 0.000 0.859 24 G HN 0.544 nan 8.290 nan 0.000 0.481 25 D N -1.049 119.441 120.400 0.150 0.000 2.493 25 D HA 0.676 5.314 4.640 -0.003 0.000 0.239 25 D C -0.918 175.455 176.300 0.122 0.000 1.049 25 D CA -0.424 53.638 54.000 0.104 0.000 1.008 25 D CB 2.378 43.229 40.800 0.085 0.000 1.398 25 D HN 0.345 nan 8.370 nan 0.000 0.513 26 V N 1.051 121.047 119.914 0.136 0.000 2.686 26 V HA 0.317 4.435 4.120 -0.003 0.000 0.306 26 V C -1.086 175.100 176.094 0.153 0.000 1.065 26 V CA -0.790 61.596 62.300 0.143 0.000 0.894 26 V CB 2.267 34.162 31.823 0.121 0.000 1.004 26 V HN 0.349 nan 8.190 nan 0.000 0.424 27 L N 6.023 127.300 121.223 0.090 0.000 2.296 27 L HA 0.782 5.120 4.340 -0.003 0.000 0.286 27 L C -0.639 176.257 176.870 0.044 0.000 1.023 27 L CA -0.031 54.834 54.840 0.041 0.000 0.812 27 L CB 1.757 43.825 42.059 0.016 0.000 1.223 27 L HN 0.453 nan 8.230 nan 0.000 0.421 28 V N 4.268 124.191 119.914 0.016 0.000 2.448 28 V HA 0.823 4.941 4.120 -0.003 0.000 0.295 28 V C -0.348 175.742 176.094 -0.007 0.000 1.025 28 V CA -0.221 62.092 62.300 0.021 0.000 0.859 28 V CB 1.681 33.533 31.823 0.048 0.000 0.988 28 V HN 0.925 nan 8.190 nan 0.000 0.431 29 S N 2.776 118.480 115.700 0.006 0.000 2.536 29 S HA 0.535 5.003 4.470 -0.003 0.000 0.271 29 S C -0.327 174.281 174.600 0.012 0.000 1.134 29 S CA -0.656 57.546 58.200 0.002 0.000 0.897 29 S CB 1.329 64.528 63.200 -0.003 0.000 1.094 29 S HN 0.854 nan 8.310 nan 0.000 0.473 30 N N 1.409 120.117 118.700 0.013 0.000 2.727 30 N HA -0.139 4.599 4.740 -0.003 0.000 0.249 30 N C 0.906 176.431 175.510 0.025 0.000 1.048 30 N CA 1.259 54.320 53.050 0.018 0.000 0.714 30 N CB -1.397 37.098 38.487 0.013 0.000 0.959 30 N HN 1.876 nan 8.380 nan 0.000 0.544 31 G N -1.503 107.317 108.800 0.034 0.000 2.175 31 G HA2 -0.388 3.570 3.960 -0.003 0.000 0.265 31 G HA3 -0.388 3.570 3.960 -0.003 0.000 0.265 31 G C 0.025 174.949 174.900 0.041 0.000 0.979 31 G CA 1.136 46.263 45.100 0.045 0.000 0.663 31 G HN 0.554 nan 8.290 nan 0.000 0.533 32 K N -0.874 119.546 120.400 0.034 0.000 2.400 32 K HA 0.623 4.941 4.320 -0.003 0.000 0.246 32 K C -0.102 176.517 176.600 0.032 0.000 0.995 32 K CA -1.060 55.245 56.287 0.030 0.000 0.840 32 K CB 2.617 35.130 32.500 0.023 0.000 1.293 32 K HN 0.003 nan 8.250 nan 0.000 0.445 33 V N 2.843 122.775 119.914 0.030 0.000 2.439 33 V HA -0.009 4.110 4.120 -0.003 0.000 0.271 33 V C 1.168 177.278 176.094 0.028 0.000 1.040 33 V CA 0.397 62.717 62.300 0.033 0.000 1.002 33 V CB 0.506 32.348 31.823 0.031 0.000 1.000 33 V HN 0.766 nan 8.190 nan 0.000 0.477 34 E N 3.640 123.857 120.200 0.027 0.000 2.022 34 E HA 0.089 4.437 4.350 -0.003 0.000 0.190 34 E C 0.308 176.921 176.600 0.021 0.000 0.973 34 E CA 0.786 57.197 56.400 0.019 0.000 0.816 34 E CB 0.341 30.049 29.700 0.013 0.000 0.781 34 E HN 0.584 nan 8.360 nan 0.000 0.456 35 K N 0.300 120.717 120.400 0.028 0.000 2.371 35 K HA 0.458 4.776 4.320 -0.003 0.000 0.251 35 K C -1.331 175.301 176.600 0.053 0.000 0.934 35 K CA -0.456 55.849 56.287 0.030 0.000 0.798 35 K CB 3.271 35.783 32.500 0.020 0.000 1.204 35 K HN -0.088 nan 8.250 nan 0.000 0.427 36 V N 1.574 121.525 119.914 0.062 0.000 2.569 36 V HA 0.892 5.010 4.120 -0.003 0.000 0.301 36 V C -0.801 175.357 176.094 0.106 0.000 1.044 36 V CA 0.116 62.489 62.300 0.121 0.000 0.874 36 V CB 1.235 33.144 31.823 0.144 0.000 1.002 36 V HN 0.961 nan 8.190 nan 0.000 0.424 37 G N 4.220 113.113 108.800 0.154 0.000 2.340 37 G HA2 0.330 4.288 3.960 -0.003 0.000 0.299 37 G HA3 0.330 4.288 3.960 -0.003 0.000 0.299 37 G C -0.141 174.807 174.900 0.080 0.000 1.291 37 G CA 0.272 45.359 45.100 -0.023 0.000 0.841 37 G HN 0.788 nan 8.290 nan 0.000 0.500 38 E N -0.370 119.777 120.200 -0.089 0.000 2.118 38 E HA -0.083 4.265 4.350 -0.003 0.000 0.195 38 E C 0.698 177.329 176.600 0.051 0.000 0.992 38 E CA 1.732 58.127 56.400 -0.008 0.000 0.804 38 E CB -0.044 29.603 29.700 -0.089 0.000 0.741 38 E HN 0.431 nan 8.360 nan 0.000 0.458 39 N N -1.046 117.670 118.700 0.026 0.000 2.616 39 N HA 0.303 5.041 4.740 -0.003 0.000 0.281 39 N C -1.882 173.638 175.510 0.016 0.000 1.145 39 N CA -0.275 52.789 53.050 0.023 0.000 0.919 39 N CB 0.811 39.302 38.487 0.006 0.000 1.509 39 N HN -0.070 nan 8.380 nan 0.000 0.537 40 I N 1.403 121.987 120.570 0.023 0.000 2.509 40 I HA 0.429 4.597 4.170 -0.003 0.000 0.293 40 I C -0.486 175.634 176.117 0.003 0.000 1.020 40 I CA -0.714 60.594 61.300 0.014 0.000 1.088 40 I CB 2.126 40.141 38.000 0.024 0.000 1.267 40 I HN 0.417 nan 8.210 nan 0.000 0.430 41 E N 4.432 124.630 120.200 -0.004 0.000 2.222 41 E HA 0.451 4.799 4.350 -0.003 0.000 0.267 41 E C -1.601 174.991 176.600 -0.014 0.000 0.884 41 E CA -0.434 55.960 56.400 -0.009 0.000 0.764 41 E CB 1.696 31.391 29.700 -0.008 0.000 1.169 41 E HN 0.488 nan 8.360 nan 0.000 0.413 42 D N 4.859 125.247 120.400 -0.020 0.000 2.548 42 D HA 0.125 4.763 4.640 -0.003 0.000 0.214 42 D C -2.056 174.228 176.300 -0.027 0.000 1.345 42 D CA -1.354 52.632 54.000 -0.023 0.000 0.945 42 D CB 1.683 42.466 40.800 -0.028 0.000 1.499 42 D HN 0.289 nan 8.370 nan 0.000 0.579 43 P HA 0.015 nan 4.420 nan 0.000 0.223 43 P C 0.274 177.560 177.300 -0.025 0.000 1.151 43 P CA 0.693 63.780 63.100 -0.021 0.000 0.787 43 P CB 0.586 32.276 31.700 -0.016 0.000 0.788 44 D N -0.308 120.077 120.400 -0.026 0.000 2.388 44 D HA 0.253 4.891 4.640 -0.003 0.000 0.221 44 D C 0.498 176.776 176.300 -0.038 0.000 1.133 44 D CA -0.010 53.974 54.000 -0.027 0.000 0.831 44 D CB 0.460 41.247 40.800 -0.021 0.000 0.962 44 D HN 0.134 nan 8.370 nan 0.000 0.502 45 A N 0.870 123.661 122.820 -0.048 0.000 2.292 45 A HA 0.267 4.585 4.320 -0.003 0.000 0.319 45 A C 0.261 177.795 177.584 -0.085 0.000 1.206 45 A CA -0.577 51.416 52.037 -0.072 0.000 0.835 45 A CB 1.278 20.228 19.000 -0.083 0.000 1.164 45 A HN 0.014 nan 8.150 nan 0.000 0.505 46 E N 2.536 122.676 120.200 -0.100 0.000 2.417 46 E HA 0.122 4.470 4.350 -0.003 0.000 0.261 46 E C -0.652 175.854 176.600 -0.157 0.000 1.000 46 E CA -0.174 56.162 56.400 -0.107 0.000 0.919 46 E CB 0.287 29.929 29.700 -0.097 0.000 0.955 46 E HN 0.450 nan 8.360 nan 0.000 0.455 47 I N 5.806 126.306 120.570 -0.117 0.000 2.312 47 I HA 0.121 4.289 4.170 -0.003 0.000 0.291 47 I C -0.137 175.910 176.117 -0.116 0.000 1.031 47 I CA -0.472 60.756 61.300 -0.120 0.000 1.293 47 I CB 0.902 38.863 38.000 -0.065 0.000 1.403 47 I HN 0.259 nan 8.210 nan 0.000 0.484 48 V N 6.033 125.840 119.914 -0.178 0.000 2.334 48 V HA 0.175 4.293 4.120 -0.003 0.000 0.281 48 V C -0.032 176.078 176.094 0.028 0.000 1.016 48 V CA -0.707 61.551 62.300 -0.070 0.000 0.832 48 V CB 1.803 33.566 31.823 -0.098 0.000 0.999 48 V HN 0.697 nan 8.190 nan 0.000 0.439 49 D N 4.811 125.242 120.400 0.052 0.000 2.280 49 D HA 0.344 4.982 4.640 -0.003 0.000 0.243 49 D C 0.276 176.634 176.300 0.097 0.000 1.129 49 D CA -0.086 53.951 54.000 0.062 0.000 0.848 49 D CB 1.060 41.883 40.800 0.038 0.000 1.107 49 D HN 0.458 nan 8.370 nan 0.000 0.471 50 L N 3.551 124.836 121.223 0.102 0.000 3.110 50 L HA 0.213 4.551 4.340 -0.003 0.000 0.266 50 L C 0.288 177.192 176.870 0.056 0.000 1.257 50 L CA -0.415 54.487 54.840 0.103 0.000 1.038 50 L CB 0.201 42.334 42.059 0.125 0.000 1.395 50 L HN 0.396 nan 8.230 nan 0.000 0.566 51 T N 0.904 115.485 114.554 0.046 0.000 2.822 51 T HA 0.189 4.538 4.350 -0.003 0.000 0.288 51 T C 1.319 176.046 174.700 0.046 0.000 0.991 51 T CA 1.204 63.322 62.100 0.029 0.000 1.176 51 T CB 0.766 69.653 68.868 0.031 0.000 0.951 51 T HN 0.696 nan 8.240 nan 0.000 0.526 52 G N 2.470 111.287 108.800 0.029 0.000 2.179 52 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.260 52 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.260 52 G C 0.243 175.244 174.900 0.169 0.000 0.977 52 G CA -0.003 45.149 45.100 0.086 0.000 0.641 52 G HN 0.575 nan 8.290 nan 0.000 0.533 53 K N -0.618 119.858 120.400 0.126 0.000 2.245 53 K HA 0.854 5.172 4.320 -0.003 0.000 0.234 53 K C -0.664 176.049 176.600 0.190 0.000 1.021 53 K CA -1.092 55.353 56.287 0.262 0.000 0.898 53 K CB 0.642 33.264 32.500 0.203 0.000 1.163 53 K HN 0.041 nan 8.250 nan 0.000 0.459 54 F N 0.788 120.843 119.950 0.175 0.000 2.529 54 F HA 0.373 4.899 4.527 -0.002 0.000 0.320 54 F C -0.265 175.669 175.800 0.224 0.000 1.118 54 F CA -0.904 57.215 58.000 0.198 0.000 0.915 54 F CB 1.308 40.454 39.000 0.243 0.000 1.161 54 F HN -0.051 nan 8.300 nan 0.000 0.445 55 L N 4.937 126.264 121.223 0.174 0.000 2.298 55 L HA 0.547 4.885 4.340 -0.003 0.000 0.284 55 L C -1.630 175.203 176.870 -0.062 0.000 1.013 55 L CA -0.277 54.596 54.840 0.055 0.000 0.824 55 L CB 0.924 42.906 42.059 -0.129 0.000 1.221 55 L HN 0.501 nan 8.230 nan 0.000 0.418 56 F N 5.325 125.274 119.950 -0.003 0.000 2.593 56 F HA 0.622 5.148 4.527 -0.002 0.000 0.320 56 F C -1.895 173.831 175.800 -0.124 0.000 1.060 56 F CA -1.838 56.119 58.000 -0.071 0.000 0.940 56 F CB 1.911 40.807 39.000 -0.173 0.000 1.268 56 F HN 0.388 nan 8.300 nan 0.000 0.475 57 P HA 0.169 nan 4.420 nan 0.000 0.272 57 P C -0.243 176.973 177.300 -0.140 0.000 1.230 57 P CA -0.297 62.793 63.100 -0.017 0.000 0.788 57 P CB 0.427 32.142 31.700 0.024 0.000 0.949 58 G N 1.069 109.799 108.800 -0.116 0.000 2.491 58 G HA2 0.238 4.196 3.960 -0.003 0.000 0.238 58 G HA3 0.238 4.196 3.960 -0.003 0.000 0.238 58 G C -0.518 174.284 174.900 -0.163 0.000 1.277 58 G CA -0.271 44.726 45.100 -0.171 0.000 0.851 58 G HN 0.211 nan 8.290 nan 0.000 0.573 59 F N 0.080 120.089 119.950 0.099 0.000 2.406 59 F HA 0.422 4.947 4.527 -0.003 0.000 0.327 59 F C 0.623 176.448 175.800 0.041 0.000 1.153 59 F CA -0.610 57.438 58.000 0.079 0.000 1.218 59 F CB 1.418 40.474 39.000 0.093 0.000 1.215 59 F HN 0.155 nan 8.300 nan 0.000 0.570 60 V N 1.788 121.855 119.914 0.256 0.000 2.443 60 V HA 0.230 4.348 4.120 -0.003 0.000 0.293 60 V C -0.878 175.275 176.094 0.098 0.000 1.021 60 V CA -0.867 61.499 62.300 0.109 0.000 0.848 60 V CB 1.597 33.467 31.823 0.078 0.000 0.998 60 V HN 0.620 nan 8.190 nan 0.000 0.424 61 D N 3.813 124.250 120.400 0.062 0.000 2.373 61 D HA 0.464 5.102 4.640 -0.003 0.000 0.227 61 D C 0.763 177.084 176.300 0.034 0.000 1.091 61 D CA -0.239 53.798 54.000 0.061 0.000 0.840 61 D CB 2.218 43.068 40.800 0.082 0.000 1.060 61 D HN 0.626 nan 8.370 nan 0.000 0.502 62 A N 3.819 126.666 122.820 0.046 0.000 2.235 62 A HA -0.053 4.265 4.320 -0.003 0.000 0.208 62 A C 0.528 178.160 177.584 0.079 0.000 1.172 62 A CA 0.593 52.654 52.037 0.041 0.000 0.786 62 A CB -0.321 18.705 19.000 0.043 0.000 0.804 62 A HN 0.711 nan 8.150 nan 0.000 0.479 63 H N -1.394 117.647 119.070 -0.049 0.000 3.240 63 H HA 0.520 5.074 4.556 -0.003 0.000 0.329 63 H C -1.213 174.036 175.328 -0.132 0.000 1.024 63 H CA 0.122 56.118 56.048 -0.087 0.000 1.487 63 H CB 0.909 30.610 29.762 -0.101 0.000 1.909 63 H HN 0.091 nan 8.280 nan 0.000 0.465 64 S N 2.675 118.211 115.700 -0.274 0.000 2.556 64 S HA 0.291 4.759 4.470 -0.003 0.000 0.271 64 S C -0.771 173.624 174.600 -0.342 0.000 1.135 64 S CA -0.676 57.400 58.200 -0.206 0.000 0.858 64 S CB 0.946 64.147 63.200 0.003 0.000 1.114 64 S HN 0.798 nan 8.310 nan 0.000 0.468 65 H N 1.978 121.202 119.070 0.256 0.000 2.662 65 H HA 0.328 4.882 4.556 -0.003 0.000 0.268 65 H C 0.325 175.872 175.328 0.366 0.000 1.152 65 H CA -0.283 55.931 56.048 0.277 0.000 1.072 65 H CB -0.051 29.887 29.762 0.294 0.000 1.660 65 H HN 0.471 nan 8.280 nan 0.000 0.584 66 I N 0.957 121.758 120.570 0.385 0.000 2.815 66 I HA 0.051 4.219 4.170 -0.003 0.000 0.291 66 I C 1.435 177.768 176.117 0.360 0.000 1.209 66 I CA 1.706 63.144 61.300 0.230 0.000 1.431 66 I CB 0.418 38.325 38.000 -0.155 0.000 1.351 66 I HN 0.558 nan 8.210 nan 0.000 0.585 67 G N 5.295 114.184 108.800 0.149 0.000 2.347 67 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.247 67 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.247 67 G C 0.767 175.689 174.900 0.037 0.000 1.037 67 G CA 0.673 45.689 45.100 -0.139 0.000 0.622 67 G HN 0.582 nan 8.290 nan 0.000 0.521 68 L N -1.259 120.117 121.223 0.255 0.000 2.202 68 L HA 0.433 4.771 4.340 -0.003 0.000 0.205 68 L C 1.063 178.059 176.870 0.211 0.000 1.083 68 L CA 0.463 55.436 54.840 0.222 0.000 0.790 68 L CB 0.149 42.369 42.059 0.267 0.000 0.942 68 L HN 0.217 nan 8.230 nan 0.000 0.452 69 F N 1.910 121.929 119.950 0.115 0.000 2.310 69 F HA 0.293 4.818 4.527 -0.003 0.000 0.365 69 F C 0.565 176.395 175.800 0.050 0.000 1.080 69 F CA -1.746 56.299 58.000 0.075 0.000 1.187 69 F CB -0.038 39.015 39.000 0.089 0.000 1.465 69 F HN -0.056 nan 8.300 nan 0.000 0.496 70 E N 3.074 123.471 120.200 0.329 0.000 2.481 70 E HA -0.079 4.269 4.350 -0.003 0.000 0.263 70 E C -0.292 176.412 176.600 0.174 0.000 0.992 70 E CA 0.136 56.632 56.400 0.161 0.000 0.938 70 E CB 0.599 30.326 29.700 0.045 0.000 0.933 70 E HN 0.703 nan 8.360 nan 0.000 0.453 71 E N 2.175 122.409 120.200 0.057 0.000 2.331 71 E HA 0.275 4.624 4.350 -0.003 0.000 0.272 71 E C 0.101 176.697 176.600 -0.007 0.000 1.036 71 E CA 0.514 56.911 56.400 -0.005 0.000 0.864 71 E CB 0.687 30.371 29.700 -0.028 0.000 1.035 71 E HN 0.751 nan 8.360 nan 0.000 0.408 72 G N 2.385 111.175 108.800 -0.015 0.000 2.182 72 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.248 72 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.248 72 G C 0.265 175.178 174.900 0.021 0.000 1.042 72 G CA 0.172 45.268 45.100 -0.006 0.000 0.775 72 G HN 0.465 nan 8.290 nan 0.000 0.501 73 V N -1.205 118.750 119.914 0.069 0.000 3.245 73 V HA 0.680 4.798 4.120 -0.003 0.000 0.246 73 V C 1.240 177.507 176.094 0.287 0.000 1.487 73 V CA 1.434 63.804 62.300 0.117 0.000 1.154 73 V CB 0.766 32.608 31.823 0.032 0.000 0.971 73 V HN 2.253 nan 8.190 nan 0.000 0.443 74 G N -1.002 107.954 108.800 0.260 0.000 2.841 74 G HA2 -0.110 3.849 3.960 -0.003 0.000 0.684 74 G HA3 -0.110 3.849 3.960 -0.003 0.000 0.684 74 G C -0.280 174.777 174.900 0.261 0.000 1.273 74 G CA -0.172 45.088 45.100 0.267 0.000 0.811 74 G HN 0.079 nan 8.290 nan 0.000 0.631 75 Y N 0.441 120.892 120.300 0.252 0.000 2.228 75 Y HA -0.260 4.288 4.550 -0.003 0.000 0.285 75 Y C 2.658 178.453 175.900 -0.174 0.000 1.178 75 Y CA 2.721 60.837 58.100 0.028 0.000 1.202 75 Y CB -0.245 38.282 38.460 0.111 0.000 0.974 75 Y HN 0.784 nan 8.280 nan 0.000 0.527 76 Y N -0.852 119.413 120.300 -0.059 0.000 2.274 76 Y HA -0.294 4.254 4.550 -0.003 0.000 0.290 76 Y C 1.334 177.019 175.900 -0.359 0.000 1.145 76 Y CA 1.216 59.159 58.100 -0.261 0.000 1.203 76 Y CB -0.728 37.500 38.460 -0.387 0.000 0.984 76 Y HN 0.161 nan 8.280 nan 0.000 0.533 77 Y N -0.511 119.664 120.300 -0.207 0.000 2.529 77 Y HA 0.149 4.697 4.550 -0.003 0.000 0.290 77 Y C 1.525 177.231 175.900 -0.322 0.000 1.177 77 Y CA 0.407 58.342 58.100 -0.275 0.000 1.305 77 Y CB -0.536 37.869 38.460 -0.092 0.000 1.047 77 Y HN -0.085 nan 8.280 nan 0.000 0.522 78 S N 0.844 116.315 115.700 -0.382 0.000 2.537 78 S HA -0.040 4.428 4.470 -0.003 0.000 0.286 78 S C 0.714 175.150 174.600 -0.273 0.000 1.299 78 S CA -0.279 57.621 58.200 -0.501 0.000 1.067 78 S CB 0.247 62.866 63.200 -0.968 0.000 0.864 78 S HN 0.316 nan 8.310 nan 0.000 0.494 79 D N 3.749 124.060 120.400 -0.148 0.000 2.424 79 D HA 0.178 4.816 4.640 -0.003 0.000 0.220 79 D C 1.443 177.710 176.300 -0.055 0.000 1.150 79 D CA 0.128 54.074 54.000 -0.089 0.000 0.831 79 D CB 0.227 41.005 40.800 -0.036 0.000 0.981 79 D HN 0.734 nan 8.370 nan 0.000 0.500 80 G N 0.223 108.982 108.800 -0.068 0.000 2.777 80 G HA2 -0.064 3.894 3.960 -0.003 0.000 0.211 80 G HA3 -0.064 3.894 3.960 -0.003 0.000 0.211 80 G C 0.768 175.625 174.900 -0.072 0.000 1.149 80 G CA -0.011 45.067 45.100 -0.036 0.000 0.785 80 G HN 0.036 nan 8.290 nan 0.000 0.536 81 N N 0.834 119.480 118.700 -0.090 0.000 2.504 81 N HA 0.180 4.918 4.740 -0.003 0.000 0.280 81 N C -1.385 174.082 175.510 -0.072 0.000 1.052 81 N CA -0.445 52.559 53.050 -0.077 0.000 0.887 81 N CB 2.034 40.473 38.487 -0.080 0.000 1.323 81 N HN -0.064 nan 8.380 nan 0.000 0.509 82 E N 2.022 122.188 120.200 -0.058 0.000 1.972 82 E HA 0.202 4.550 4.350 -0.003 0.000 0.292 82 E C -0.032 176.566 176.600 -0.003 0.000 1.193 82 E CA -0.305 56.066 56.400 -0.047 0.000 1.228 82 E CB -0.429 29.231 29.700 -0.067 0.000 1.167 82 E HN 0.556 nan 8.360 nan 0.000 0.479 83 A N 3.151 125.959 122.820 -0.020 0.000 2.728 83 A HA 0.116 4.434 4.320 -0.003 0.000 0.258 83 A C 1.007 178.593 177.584 0.002 0.000 1.454 83 A CA 0.310 52.341 52.037 -0.010 0.000 1.146 83 A CB -0.616 18.315 19.000 -0.115 0.000 0.985 83 A HN 0.423 nan 8.150 nan 0.000 0.603 84 T N -3.866 110.742 114.554 0.090 0.000 3.091 84 T HA 0.329 4.677 4.350 -0.003 0.000 0.277 84 T C -0.388 174.413 174.700 0.168 0.000 0.996 84 T CA 0.158 62.315 62.100 0.095 0.000 0.897 84 T CB 0.190 69.080 68.868 0.037 0.000 1.109 84 T HN 0.288 nan 8.240 nan 0.000 0.534 85 D N 1.012 121.554 120.400 0.237 0.000 2.633 85 D HA 0.198 4.836 4.640 -0.003 0.000 0.198 85 D C -2.688 173.548 176.300 -0.107 0.000 1.273 85 D CA -1.317 52.717 54.000 0.057 0.000 0.830 85 D CB 2.303 43.115 40.800 0.020 0.000 1.771 85 D HN -0.162 nan 8.370 nan 0.000 0.547 86 P HA 0.037 nan 4.420 nan 0.000 0.237 86 P C 0.224 177.294 177.300 -0.384 0.000 1.178 86 P CA 0.233 62.889 63.100 -0.740 0.000 0.766 86 P CB 0.548 31.605 31.700 -1.072 0.000 0.876 87 V N 1.216 120.954 119.914 -0.294 0.000 2.327 87 V HA 0.188 4.306 4.120 -0.003 0.000 0.272 87 V C 0.436 176.404 176.094 -0.210 0.000 1.019 87 V CA -0.204 61.902 62.300 -0.324 0.000 0.814 87 V CB 1.032 32.638 31.823 -0.363 0.000 1.040 87 V HN 0.101 nan 8.190 nan 0.000 0.440 88 T N 1.110 115.564 114.554 -0.166 0.000 3.438 88 T HA 0.293 4.641 4.350 -0.003 0.000 0.244 88 T C -1.513 173.146 174.700 -0.068 0.000 1.269 88 T CA -1.380 60.710 62.100 -0.017 0.000 1.371 88 T CB 1.081 69.906 68.868 -0.071 0.000 1.002 88 T HN 0.405 nan 8.240 nan 0.000 0.637 89 P HA -0.127 nan 4.420 nan 0.000 0.223 89 P C 1.432 178.727 177.300 -0.008 0.000 1.151 89 P CA 0.996 64.020 63.100 -0.127 0.000 0.787 89 P CB -0.129 31.432 31.700 -0.232 0.000 0.788 90 H N 0.274 119.281 119.070 -0.106 0.000 2.495 90 H HA 0.029 4.583 4.556 -0.003 0.000 0.287 90 H C 0.927 176.228 175.328 -0.045 0.000 1.033 90 H CA 0.334 56.345 56.048 -0.062 0.000 1.307 90 H CB -1.721 28.009 29.762 -0.054 0.000 1.401 90 H HN 0.017 nan 8.280 nan 0.000 0.555 91 V N -0.130 119.487 119.914 -0.494 0.000 2.881 91 V HA 0.370 4.489 4.120 -0.003 0.000 0.303 91 V C -0.110 175.891 176.094 -0.154 0.000 1.070 91 V CA -0.952 61.135 62.300 -0.354 0.000 1.074 91 V CB 1.299 32.892 31.823 -0.383 0.000 1.012 91 V HN 0.200 nan 8.190 nan 0.000 0.482 92 K N 2.853 123.195 120.400 -0.098 0.000 2.397 92 K HA 0.698 5.016 4.320 -0.003 0.000 0.253 92 K C 0.835 177.424 176.600 -0.019 0.000 0.932 92 K CA -0.194 56.065 56.287 -0.047 0.000 0.795 92 K CB 2.060 34.544 32.500 -0.026 0.000 1.159 92 K HN 0.831 nan 8.250 nan 0.000 0.424 93 A N 2.849 125.667 122.820 -0.004 0.000 1.978 93 A HA -0.180 4.138 4.320 -0.003 0.000 0.220 93 A C 1.860 179.487 177.584 0.071 0.000 1.170 93 A CA 1.442 53.502 52.037 0.038 0.000 0.636 93 A CB -0.372 18.649 19.000 0.035 0.000 0.810 93 A HN 0.718 nan 8.150 nan 0.000 0.448 94 L N 0.008 121.248 121.223 0.028 0.000 2.081 94 L HA -0.184 4.154 4.340 -0.003 0.000 0.212 94 L C 0.986 177.918 176.870 0.103 0.000 1.080 94 L CA 2.294 57.161 54.840 0.046 0.000 0.754 94 L CB -0.440 41.620 42.059 0.001 0.000 0.893 94 L HN 0.326 nan 8.230 nan 0.000 0.433 95 D N -1.036 119.401 120.400 0.062 0.000 2.349 95 D HA 0.076 4.715 4.640 -0.003 0.000 0.224 95 D C 1.691 178.026 176.300 0.059 0.000 1.029 95 D CA 0.989 55.020 54.000 0.052 0.000 0.879 95 D CB 0.154 40.963 40.800 0.015 0.000 0.906 95 D HN 0.482 nan 8.370 nan 0.000 0.528 96 G N -0.365 108.490 108.800 0.092 0.000 3.377 96 G HA2 0.049 4.007 3.960 -0.003 0.000 0.257 96 G HA3 0.049 4.007 3.960 -0.003 0.000 0.257 96 G C -0.156 174.823 174.900 0.131 0.000 1.038 96 G CA -0.392 44.756 45.100 0.080 0.000 0.809 96 G HN 0.084 nan 8.290 nan 0.000 0.526 97 F N 2.379 122.344 119.950 0.025 0.000 2.421 97 F HA 0.532 5.058 4.527 -0.003 0.000 0.358 97 F C -0.255 175.565 175.800 0.034 0.000 1.115 97 F CA -1.753 56.273 58.000 0.042 0.000 1.160 97 F CB 1.087 40.116 39.000 0.049 0.000 1.123 97 F HN -0.016 nan 8.300 nan 0.000 0.508 98 N N 8.432 126.745 118.700 -0.645 0.000 2.527 98 N HA 0.355 5.093 4.740 -0.003 0.000 0.236 98 N C -2.290 172.751 175.510 -0.781 0.000 0.999 98 N CA -2.655 50.089 53.050 -0.511 0.000 0.935 98 N CB 1.249 39.568 38.487 -0.279 0.000 1.132 98 N HN 0.259 nan 8.380 nan 0.000 0.511 99 P HA -0.031 nan 4.420 nan 0.000 0.234 99 P C 0.316 177.497 177.300 -0.200 0.000 1.167 99 P CA 0.997 63.904 63.100 -0.321 0.000 0.763 99 P CB 0.311 32.031 31.700 0.034 0.000 0.835 100 Q N -0.916 118.763 119.800 -0.202 0.000 2.247 100 Q HA 0.036 4.374 4.340 -0.003 0.000 0.204 100 Q C 0.131 176.036 176.000 -0.157 0.000 0.872 100 Q CA -0.189 55.529 55.803 -0.142 0.000 0.951 100 Q CB -0.022 28.656 28.738 -0.100 0.000 1.099 100 Q HN 0.220 nan 8.270 nan 0.000 0.501 101 D N 2.412 122.686 120.400 -0.210 0.000 2.531 101 D HA -0.054 4.585 4.640 -0.003 0.000 0.239 101 D C -1.528 174.678 176.300 -0.157 0.000 1.144 101 D CA -1.288 52.608 54.000 -0.173 0.000 0.869 101 D CB 1.099 41.780 40.800 -0.199 0.000 1.160 101 D HN -0.010 nan 8.370 nan 0.000 0.484 102 P HA -0.078 nan 4.420 nan 0.000 0.228 102 P C 0.919 178.140 177.300 -0.131 0.000 1.151 102 P CA 0.802 63.837 63.100 -0.108 0.000 0.770 102 P CB 0.021 31.676 31.700 -0.075 0.000 0.786 103 A N 0.013 122.755 122.820 -0.130 0.000 2.024 103 A HA -0.160 4.158 4.320 -0.003 0.000 0.220 103 A C 2.228 179.624 177.584 -0.314 0.000 1.164 103 A CA 1.149 53.094 52.037 -0.154 0.000 0.643 103 A CB -1.435 17.534 19.000 -0.051 0.000 0.806 103 A HN 0.153 nan 8.150 nan 0.000 0.451 104 I N -1.103 119.236 120.570 -0.385 0.000 2.202 104 I HA -0.225 3.943 4.170 -0.003 0.000 0.242 104 I C 2.522 178.345 176.117 -0.490 0.000 1.091 104 I CA 1.732 62.650 61.300 -0.637 0.000 1.368 104 I CB -0.316 37.322 38.000 -0.604 0.000 1.058 104 I HN 0.332 nan 8.210 nan 0.000 0.410 105 E N 1.093 121.122 120.200 -0.286 0.000 2.118 105 E HA -0.213 4.135 4.350 -0.003 0.000 0.195 105 E C 2.264 178.710 176.600 -0.257 0.000 0.992 105 E CA 1.328 57.617 56.400 -0.185 0.000 0.804 105 E CB 0.024 29.686 29.700 -0.064 0.000 0.741 105 E HN 0.256 nan 8.360 nan 0.000 0.458 106 R N -0.456 119.894 120.500 -0.251 0.000 2.096 106 R HA -0.067 4.271 4.340 -0.003 0.000 0.235 106 R C 2.315 178.413 176.300 -0.337 0.000 1.127 106 R CA 1.081 57.018 56.100 -0.273 0.000 0.968 106 R CB -0.300 29.861 30.300 -0.231 0.000 0.861 106 R HN 0.173 nan 8.270 nan 0.000 0.440 107 A N 1.242 123.853 122.820 -0.347 0.000 1.898 107 A HA -0.106 4.212 4.320 -0.003 0.000 0.216 107 A C 2.170 179.616 177.584 -0.230 0.000 1.181 107 A CA 1.014 52.891 52.037 -0.267 0.000 0.620 107 A CB -0.491 18.331 19.000 -0.297 0.000 0.819 107 A HN 0.161 nan 8.150 nan 0.000 0.442 108 L N -0.623 120.407 121.223 -0.322 0.000 2.042 108 L HA -0.233 4.105 4.340 -0.003 0.000 0.210 108 L C 3.023 179.432 176.870 -0.769 0.000 1.076 108 L CA 1.172 55.775 54.840 -0.395 0.000 0.749 108 L CB -0.511 41.331 42.059 -0.362 0.000 0.893 108 L HN 0.436 nan 8.230 nan 0.000 0.432 109 A N -0.102 122.122 122.820 -0.993 0.000 2.125 109 A HA -0.095 4.224 4.320 -0.003 0.000 0.219 109 A C 2.118 179.395 177.584 -0.512 0.000 1.156 109 A CA 1.535 52.980 52.037 -0.987 0.000 0.671 109 A CB -0.843 17.788 19.000 -0.615 0.000 0.794 109 A HN 0.478 nan 8.150 nan 0.000 0.459 110 G N -2.127 106.474 108.800 -0.331 0.000 3.189 110 G HA2 0.386 4.344 3.960 -0.003 0.000 0.225 110 G HA3 0.386 4.344 3.960 -0.003 0.000 0.225 110 G C 1.058 176.023 174.900 0.108 0.000 1.159 110 G CA 0.415 45.470 45.100 -0.075 0.000 0.763 110 G HN 1.540 nan 8.290 nan 0.000 0.549 111 G N -0.909 107.820 108.800 -0.118 0.000 2.147 111 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.244 111 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.244 111 G C 0.099 175.085 174.900 0.143 0.000 1.005 111 G CA 0.180 45.274 45.100 -0.010 0.000 0.713 111 G HN 0.753 nan 8.290 nan 0.000 0.515 112 V N 0.763 120.777 119.914 0.167 0.000 2.427 112 V HA 0.695 4.813 4.120 -0.003 0.000 0.286 112 V C 1.259 177.471 176.094 0.196 0.000 1.034 112 V CA 0.563 63.005 62.300 0.237 0.000 0.893 112 V CB 1.427 33.416 31.823 0.276 0.000 0.982 112 V HN 0.682 nan 8.190 nan 0.000 0.452 113 T N -0.579 114.015 114.554 0.067 0.000 2.989 113 T HA 0.207 4.555 4.350 -0.003 0.000 0.250 113 T C 0.609 175.105 174.700 -0.339 0.000 0.981 113 T CA -0.009 62.069 62.100 -0.038 0.000 0.980 113 T CB 0.458 69.312 68.868 -0.022 0.000 1.133 113 T HN 0.478 nan 8.240 nan 0.000 0.489 114 S N 1.091 116.615 115.700 -0.293 0.000 2.526 114 S HA 0.821 5.289 4.470 -0.003 0.000 0.293 114 S C -0.578 173.832 174.600 -0.316 0.000 1.092 114 S CA -0.571 57.409 58.200 -0.367 0.000 0.980 114 S CB 2.256 65.347 63.200 -0.182 0.000 1.048 114 S HN 0.736 nan 8.310 nan 0.000 0.483 118 V N 5.022 124.910 119.914 -0.044 0.000 3.120 118 V HA 0.677 4.795 4.120 -0.003 0.000 0.303 118 V C -2.485 173.694 176.094 0.142 0.000 1.238 118 V CA -1.764 60.517 62.300 -0.032 0.000 1.008 118 V CB 3.278 34.970 31.823 -0.218 0.000 1.064 118 V HN 0.782 nan 8.190 nan 0.000 0.434 119 P HA 0.276 nan 4.420 nan 0.000 0.271 119 P C 0.138 177.507 177.300 0.116 0.000 1.233 119 P CA 0.446 63.592 63.100 0.077 0.000 0.789 119 P CB 0.502 32.209 31.700 0.013 0.000 0.951 120 G N 0.028 108.797 108.800 -0.053 0.000 2.514 120 G HA2 0.247 4.205 3.960 -0.003 0.000 0.245 120 G HA3 0.247 4.205 3.960 -0.003 0.000 0.245 120 G C 0.341 175.241 174.900 -0.000 0.000 1.488 120 G CA 0.102 45.141 45.100 -0.102 0.000 1.063 120 G HN 0.525 nan 8.290 nan 0.000 0.557 121 S N -1.653 113.995 115.700 -0.087 0.000 2.663 121 S HA 0.476 4.944 4.470 -0.003 0.000 0.243 121 S C 1.609 176.115 174.600 -0.156 0.000 1.009 121 S CA 0.720 58.778 58.200 -0.237 0.000 0.988 121 S CB 0.818 63.545 63.200 -0.787 0.000 0.896 121 S HN 0.841 nan 8.310 nan 0.000 0.502 122 A N 2.187 124.964 122.820 -0.071 0.000 1.933 122 A HA 0.099 4.417 4.320 -0.003 0.000 0.218 122 A C 0.796 178.434 177.584 0.090 0.000 1.175 122 A CA 0.840 52.867 52.037 -0.015 0.000 0.628 122 A CB -0.357 18.623 19.000 -0.033 0.000 0.814 122 A HN 0.555 nan 8.150 nan 0.000 0.444 123 N N -1.012 117.716 118.700 0.047 0.000 2.405 123 N HA 0.383 5.122 4.740 -0.003 0.000 0.299 123 N C -2.292 173.160 175.510 -0.096 0.000 1.075 123 N CA -2.187 50.881 53.050 0.029 0.000 0.884 123 N CB 1.209 39.680 38.487 -0.027 0.000 1.194 123 N HN -0.167 nan 8.380 nan 0.000 0.491 124 P HA -0.130 nan 4.420 nan 0.000 0.216 124 P C -0.220 176.926 177.300 -0.257 0.000 1.154 124 P CA 1.280 64.220 63.100 -0.266 0.000 0.865 124 P CB 0.414 31.942 31.700 -0.286 0.000 0.789 125 V N -1.022 118.733 119.914 -0.264 0.000 2.380 125 V HA 0.453 4.571 4.120 -0.003 0.000 0.286 125 V C 1.220 177.183 176.094 -0.218 0.000 1.015 125 V CA -0.059 62.072 62.300 -0.282 0.000 0.834 125 V CB 0.948 32.457 31.823 -0.522 0.000 1.009 125 V HN 0.047 nan 8.190 nan 0.000 0.428 126 G N 2.316 111.035 108.800 -0.134 0.000 2.656 126 G HA2 0.568 4.526 3.960 -0.003 0.000 0.211 126 G HA3 0.568 4.526 3.960 -0.003 0.000 0.211 126 G C 0.613 175.457 174.900 -0.093 0.000 1.137 126 G CA 0.607 45.654 45.100 -0.090 0.000 0.802 126 G HN 1.378 nan 8.290 nan 0.000 0.527 127 G N -1.077 107.667 108.800 -0.093 0.000 2.347 127 G HA2 0.140 4.098 3.960 -0.003 0.000 0.341 127 G HA3 0.140 4.098 3.960 -0.003 0.000 0.341 127 G C -1.292 173.577 174.900 -0.051 0.000 1.287 127 G CA -0.948 44.098 45.100 -0.089 0.000 0.984 127 G HN 0.343 nan 8.290 nan 0.000 0.526 128 Q N -0.387 119.384 119.800 -0.047 0.000 2.243 128 Q HA 0.553 4.891 4.340 -0.003 0.000 0.252 128 Q C 0.616 176.600 176.000 -0.027 0.000 0.909 128 Q CA 0.011 55.797 55.803 -0.028 0.000 0.922 128 Q CB 1.786 30.510 28.738 -0.024 0.000 1.215 128 Q HN 0.945 nan 8.270 nan 0.000 0.427 129 G N 0.862 109.646 108.800 -0.026 0.000 2.437 129 G HA2 0.546 4.505 3.960 -0.003 0.000 0.319 129 G HA3 0.546 4.505 3.960 -0.003 0.000 0.319 129 G C -0.775 174.093 174.900 -0.054 0.000 1.158 129 G CA -0.354 44.720 45.100 -0.044 0.000 0.899 129 G HN 0.489 nan 8.290 nan 0.000 0.502 130 S N -1.082 114.567 115.700 -0.084 0.000 2.549 130 S HA 0.499 4.967 4.470 -0.003 0.000 0.280 130 S C -0.462 174.059 174.600 -0.132 0.000 1.109 130 S CA -0.530 57.611 58.200 -0.098 0.000 0.905 130 S CB 2.066 65.200 63.200 -0.111 0.000 1.081 130 S HN 0.508 nan 8.310 nan 0.000 0.477 131 V N 3.548 123.392 119.914 -0.117 0.000 2.461 131 V HA 0.495 4.613 4.120 -0.003 0.000 0.275 131 V C -0.012 175.975 176.094 -0.179 0.000 1.047 131 V CA -0.267 61.948 62.300 -0.141 0.000 0.955 131 V CB 0.144 31.908 31.823 -0.098 0.000 0.988 131 V HN 0.762 nan 8.190 nan 0.000 0.471 132 I N 2.440 122.857 120.570 -0.254 0.000 3.042 132 I HA 0.747 4.915 4.170 -0.003 0.000 0.310 132 I C -0.630 175.281 176.117 -0.343 0.000 1.117 132 I CA -1.006 60.124 61.300 -0.284 0.000 1.003 132 I CB 2.281 40.043 38.000 -0.398 0.000 1.228 132 I HN 0.335 nan 8.210 nan 0.000 0.443 133 K N 2.078 122.315 120.400 -0.272 0.000 2.267 133 K HA 0.484 4.802 4.320 -0.003 0.000 0.246 133 K C -1.414 175.080 176.600 -0.178 0.000 0.954 133 K CA -0.670 55.426 56.287 -0.318 0.000 0.824 133 K CB 1.858 34.269 32.500 -0.147 0.000 1.167 133 K HN 0.411 nan 8.250 nan 0.000 0.431 134 F N 2.792 122.752 119.950 0.016 0.000 2.659 134 F HA 0.147 4.672 4.527 -0.003 0.000 0.360 134 F C 1.296 177.119 175.800 0.037 0.000 1.218 134 F CA -0.439 57.587 58.000 0.044 0.000 1.317 134 F CB -0.567 38.448 39.000 0.024 0.000 1.697 134 F HN 0.443 nan 8.300 nan 0.000 0.637 135 R N -1.262 119.350 120.500 0.187 0.000 2.404 135 R HA 0.373 4.711 4.340 -0.003 0.000 0.237 135 R C 0.399 176.759 176.300 0.101 0.000 0.907 135 R CA -0.018 56.152 56.100 0.117 0.000 1.063 135 R CB 0.699 31.042 30.300 0.071 0.000 1.134 135 R HN 0.224 nan 8.270 nan 0.000 0.529 136 S N 0.166 115.938 115.700 0.120 0.000 2.578 136 S HA 0.227 4.695 4.470 -0.003 0.000 0.272 136 S C 0.097 174.758 174.600 0.102 0.000 1.145 136 S CA -0.991 57.263 58.200 0.091 0.000 0.835 136 S CB 1.052 64.297 63.200 0.075 0.000 1.104 136 S HN 0.334 nan 8.310 nan 0.000 0.458 137 I N 0.724 121.334 120.570 0.067 0.000 3.564 137 I HA 0.467 4.635 4.170 -0.003 0.000 0.294 137 I C -0.209 175.948 176.117 0.066 0.000 1.289 137 I CA 0.266 61.598 61.300 0.053 0.000 1.325 137 I CB -0.203 37.809 38.000 0.019 0.000 1.039 137 I HN 0.393 nan 8.210 nan 0.000 0.474 138 I N 1.450 122.067 120.570 0.078 0.000 2.328 138 I HA 0.110 4.278 4.170 -0.003 0.000 0.287 138 I C 1.199 177.381 176.117 0.108 0.000 1.012 138 I CA -0.366 60.979 61.300 0.076 0.000 1.195 138 I CB 2.131 40.162 38.000 0.053 0.000 1.350 138 I HN -0.040 nan 8.210 nan 0.000 0.464 139 V N 5.931 125.929 119.914 0.139 0.000 2.407 139 V HA -0.252 3.866 4.120 -0.003 0.000 0.248 139 V C 2.200 178.346 176.094 0.086 0.000 1.055 139 V CA 2.327 64.734 62.300 0.179 0.000 1.049 139 V CB -0.164 31.817 31.823 0.263 0.000 0.662 139 V HN 0.898 nan 8.190 nan 0.000 0.455 140 E N -0.323 119.915 120.200 0.063 0.000 2.097 140 E HA -0.277 4.071 4.350 -0.003 0.000 0.196 140 E C 2.089 178.706 176.600 0.027 0.000 1.000 140 E CA 1.888 58.310 56.400 0.035 0.000 0.804 140 E CB -0.114 29.606 29.700 0.032 0.000 0.740 140 E HN 0.760 nan 8.360 nan 0.000 0.454 141 E N -0.763 119.461 120.200 0.039 0.000 2.347 141 E HA -0.126 4.222 4.350 -0.003 0.000 0.196 141 E C 1.915 178.532 176.600 0.030 0.000 1.008 141 E CA 0.604 57.025 56.400 0.034 0.000 0.852 141 E CB 0.080 29.805 29.700 0.042 0.000 0.783 141 E HN 0.375 nan 8.360 nan 0.000 0.505 142 C N 0.853 120.175 119.300 0.036 0.000 2.514 142 C HA 0.121 4.579 4.460 -0.003 0.000 0.271 142 C C 1.335 176.295 174.990 -0.051 0.000 1.399 142 C CA -0.580 58.445 59.018 0.011 0.000 1.765 142 C CB -0.578 27.192 27.740 0.050 0.000 1.893 142 C HN 0.273 nan 8.230 nan 0.000 0.531 143 I N 1.308 121.851 120.570 -0.045 0.000 2.668 143 I HA -0.012 4.157 4.170 -0.003 0.000 0.285 143 I C 1.096 177.179 176.117 -0.057 0.000 1.168 143 I CA 0.352 61.613 61.300 -0.065 0.000 1.424 143 I CB 0.764 38.739 38.000 -0.041 0.000 1.377 143 I HN 0.035 nan 8.210 nan 0.000 0.560 144 V N 5.365 125.234 119.914 -0.075 0.000 2.690 144 V HA 0.112 4.230 4.120 -0.003 0.000 0.240 144 V C 0.553 176.620 176.094 -0.045 0.000 1.078 144 V CA 0.664 62.930 62.300 -0.058 0.000 1.102 144 V CB -0.039 31.740 31.823 -0.073 0.000 0.800 144 V HN 0.673 nan 8.190 nan 0.000 0.479 145 K N 0.756 121.123 120.400 -0.055 0.000 2.581 145 K HA 0.473 4.791 4.320 -0.003 0.000 0.249 145 K C -2.197 174.378 176.600 -0.042 0.000 0.966 145 K CA -0.337 55.927 56.287 -0.038 0.000 0.811 145 K CB 1.909 34.389 32.500 -0.032 0.000 1.223 145 K HN 0.279 nan 8.250 nan 0.000 0.438 146 D N 4.400 124.783 120.400 -0.029 0.000 2.966 146 D HA 0.345 4.983 4.640 -0.003 0.000 0.222 146 D C -2.324 173.970 176.300 -0.011 0.000 1.292 146 D CA -1.011 52.973 54.000 -0.026 0.000 0.907 146 D CB 1.452 42.232 40.800 -0.033 0.000 1.621 146 D HN 0.269 nan 8.370 nan 0.000 0.557 147 P HA 0.413 nan 4.420 nan 0.000 0.274 147 P C -0.476 176.818 177.300 -0.010 0.000 1.237 147 P CA -0.570 62.524 63.100 -0.010 0.000 0.793 147 P CB 1.690 33.390 31.700 -0.001 0.000 0.977 148 A N 0.134 122.944 122.820 -0.015 0.000 2.358 148 A HA 0.585 4.903 4.320 -0.003 0.000 0.223 148 A C 0.760 178.346 177.584 0.003 0.000 1.218 148 A CA 0.724 52.754 52.037 -0.011 0.000 0.942 148 A CB 0.076 19.059 19.000 -0.028 0.000 1.005 148 A HN 0.855 nan 8.150 nan 0.000 0.514 149 G N -1.126 107.677 108.800 0.005 0.000 2.368 149 G HA2 0.479 4.437 3.960 -0.003 0.000 0.293 149 G HA3 0.479 4.437 3.960 -0.003 0.000 0.293 149 G C -2.128 172.781 174.900 0.015 0.000 1.467 149 G CA -0.488 44.623 45.100 0.020 0.000 0.804 149 G HN 0.687 nan 8.290 nan 0.000 0.535 150 L N 0.614 121.850 121.223 0.022 0.000 2.298 150 L HA 0.809 5.147 4.340 -0.003 0.000 0.284 150 L C 0.290 177.181 176.870 0.035 0.000 1.013 150 L CA -0.957 53.890 54.840 0.012 0.000 0.824 150 L CB 1.226 43.287 42.059 0.004 0.000 1.221 150 L HN 0.671 nan 8.230 nan 0.000 0.418 154 F N 0.789 120.894 119.950 0.258 0.000 2.654 154 F HA 0.874 5.399 4.527 -0.003 0.000 0.334 154 F C 1.154 177.087 175.800 0.222 0.000 1.078 154 F CA 0.464 58.578 58.000 0.190 0.000 0.986 154 F CB 1.660 40.747 39.000 0.146 0.000 1.362 154 F HN 1.859 nan 8.300 nan 0.000 0.498 155 G N 0.714 109.728 108.800 0.358 0.000 2.542 155 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.235 155 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.235 155 G C 0.615 175.635 174.900 0.201 0.000 1.286 155 G CA 0.199 45.457 45.100 0.263 0.000 0.904 155 G HN 0.639 nan 8.290 nan 0.000 0.577 156 E N 0.476 120.788 120.200 0.185 0.000 2.106 156 E HA -0.123 4.225 4.350 -0.003 0.000 0.192 156 E C 2.422 179.087 176.600 0.109 0.000 0.984 156 E CA 1.260 57.734 56.400 0.124 0.000 0.806 156 E CB -0.146 29.609 29.700 0.092 0.000 0.750 156 E HN 0.396 nan 8.360 nan 0.000 0.458 157 N N 0.472 119.254 118.700 0.136 0.000 2.039 157 N HA -0.106 4.632 4.740 -0.003 0.000 0.193 157 N C -1.018 174.524 175.510 0.053 0.000 1.044 157 N CA 1.282 54.373 53.050 0.069 0.000 0.847 157 N CB -1.522 36.980 38.487 0.026 0.000 1.030 157 N HN 0.205 nan 8.380 nan 0.000 0.422 158 P HA -0.130 nan 4.420 nan 0.000 0.217 158 P C 1.088 178.484 177.300 0.159 0.000 1.151 158 P CA 1.681 64.852 63.100 0.118 0.000 0.828 158 P CB -0.024 31.706 31.700 0.051 0.000 0.788 159 K N 0.221 120.685 120.400 0.108 0.000 2.217 159 K HA -0.079 4.239 4.320 -0.003 0.000 0.202 159 K C 2.399 179.040 176.600 0.068 0.000 1.051 159 K CA 0.595 56.941 56.287 0.099 0.000 0.952 159 K CB -0.433 32.116 32.500 0.081 0.000 0.736 159 K HN -0.073 nan 8.250 nan 0.000 0.453 160 R N 1.294 121.819 120.500 0.042 0.000 2.066 160 R HA -0.072 4.266 4.340 -0.003 0.000 0.232 160 R C 2.039 178.309 176.300 -0.050 0.000 1.131 160 R CA 1.358 57.459 56.100 0.002 0.000 0.955 160 R CB -0.270 30.028 30.300 -0.003 0.000 0.851 160 R HN 0.109 nan 8.270 nan 0.000 0.432 161 V N 0.338 120.200 119.914 -0.086 0.000 2.261 161 V HA -0.257 3.861 4.120 -0.003 0.000 0.246 161 V C 1.921 177.741 176.094 -0.456 0.000 1.047 161 V CA 1.821 63.952 62.300 -0.281 0.000 1.015 161 V CB -0.573 31.044 31.823 -0.343 0.000 0.642 161 V HN 0.366 nan 8.190 nan 0.000 0.446 162 Y N 0.801 121.085 120.300 -0.026 0.000 2.365 162 Y HA 0.121 4.670 4.550 -0.003 0.000 0.293 162 Y C 2.485 178.376 175.900 -0.016 0.000 1.119 162 Y CA 0.913 58.999 58.100 -0.024 0.000 1.203 162 Y CB -0.994 37.448 38.460 -0.030 0.000 1.026 162 Y HN 0.248 nan 8.280 nan 0.000 0.549 163 G N 0.050 108.890 108.800 0.067 0.000 2.440 163 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.218 163 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.218 163 G C 1.460 176.359 174.900 -0.002 0.000 1.154 163 G CA 1.077 46.198 45.100 0.036 0.000 0.767 163 G HN 0.401 nan 8.290 nan 0.000 0.552 164 E N -0.033 120.142 120.200 -0.042 0.000 2.150 164 E HA -0.029 4.319 4.350 -0.003 0.000 0.193 164 E C 2.470 179.036 176.600 -0.056 0.000 0.985 164 E CA 0.292 56.659 56.400 -0.055 0.000 0.814 164 E CB -0.036 29.614 29.700 -0.082 0.000 0.752 164 E HN 0.319 nan 8.360 nan 0.000 0.466 165 R N 0.705 121.162 120.500 -0.071 0.000 2.319 165 R HA 0.029 4.367 4.340 -0.003 0.000 0.204 165 R C -0.053 176.254 176.300 0.011 0.000 0.954 165 R CA 0.113 56.189 56.100 -0.040 0.000 1.066 165 R CB 0.049 30.314 30.300 -0.058 0.000 0.991 165 R HN -0.066 nan 8.270 nan 0.000 0.486 166 K N 1.191 121.600 120.400 0.015 0.000 3.071 166 K HA -0.255 4.063 4.320 -0.003 0.000 0.262 166 K C -0.439 176.189 176.600 0.047 0.000 0.977 166 K CA 0.972 57.275 56.287 0.027 0.000 0.721 166 K CB -1.138 31.371 32.500 0.016 0.000 1.293 166 K HN 0.433 nan 8.250 nan 0.000 0.475 167 Q N -0.673 119.177 119.800 0.083 0.000 2.423 167 Q HA 0.395 4.733 4.340 -0.003 0.000 0.278 167 Q C -0.931 175.129 176.000 0.101 0.000 1.097 167 Q CA -0.840 55.022 55.803 0.097 0.000 0.809 167 Q CB 1.701 30.525 28.738 0.144 0.000 1.391 167 Q HN 0.124 nan 8.270 nan 0.000 0.428 168 T N 4.856 119.436 114.554 0.043 0.000 2.871 168 T HA 0.203 4.551 4.350 -0.003 0.000 0.296 168 T C -2.290 172.381 174.700 -0.048 0.000 0.998 168 T CA -0.365 61.740 62.100 0.009 0.000 1.162 168 T CB 0.278 69.138 68.868 -0.014 0.000 0.947 168 T HN 0.424 nan 8.240 nan 0.000 0.536 169 P HA 0.355 nan 4.420 nan 0.000 0.296 169 P C -0.022 177.331 177.300 0.089 0.000 1.301 169 P CA -0.785 62.331 63.100 0.027 0.000 0.862 169 P CB 1.610 33.308 31.700 -0.002 0.000 1.046 170 S N -0.013 115.727 115.700 0.067 0.000 2.603 170 S HA 0.213 4.682 4.470 -0.003 0.000 0.232 170 S C 0.545 175.178 174.600 0.056 0.000 1.016 170 S CA -0.023 58.217 58.200 0.065 0.000 0.976 170 S CB -0.535 62.696 63.200 0.052 0.000 0.921 170 S HN 0.633 nan 8.310 nan 0.000 0.516 171 T N -0.946 113.642 114.554 0.057 0.000 2.865 171 T HA 0.628 4.976 4.350 -0.003 0.000 0.294 171 T C -0.305 174.438 174.700 0.072 0.000 1.119 171 T CA -1.050 61.086 62.100 0.059 0.000 1.007 171 T CB 1.689 70.587 68.868 0.051 0.000 1.225 171 T HN 0.177 nan 8.240 nan 0.000 0.515 175 T N 2.184 116.758 114.554 0.033 0.000 2.652 175 T HA 0.007 4.355 4.350 -0.003 0.000 0.267 175 T C 2.746 177.449 174.700 0.004 0.000 1.039 175 T CA 2.573 64.665 62.100 -0.015 0.000 1.153 175 T CB -0.473 68.392 68.868 -0.006 0.000 0.863 175 T HN 0.587 nan 8.240 nan 0.000 0.428 176 A N 1.402 124.296 122.820 0.123 0.000 1.908 176 A HA 0.041 4.359 4.320 -0.003 0.000 0.218 176 A C 2.651 180.332 177.584 0.162 0.000 1.181 176 A CA 2.054 54.221 52.037 0.216 0.000 0.627 176 A CB -1.476 17.676 19.000 0.253 0.000 0.818 176 A HN 0.532 nan 8.150 nan 0.000 0.445 177 G N -0.661 108.206 108.800 0.113 0.000 2.440 177 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.218 177 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.218 177 G C 1.513 176.457 174.900 0.073 0.000 1.154 177 G CA 1.315 46.472 45.100 0.096 0.000 0.767 177 G HN 0.345 nan 8.290 nan 0.000 0.552 178 V N 1.007 120.935 119.914 0.023 0.000 2.358 178 V HA -0.118 4.000 4.120 -0.003 0.000 0.246 178 V C 2.787 178.882 176.094 0.001 0.000 1.047 178 V CA 1.517 63.802 62.300 -0.026 0.000 1.035 178 V CB -0.317 31.440 31.823 -0.109 0.000 0.658 178 V HN 0.405 nan 8.190 nan 0.000 0.452 179 I N -0.738 119.850 120.570 0.030 0.000 2.202 179 I HA -0.213 3.955 4.170 -0.003 0.000 0.242 179 I C 2.772 179.022 176.117 0.223 0.000 1.091 179 I CA 1.459 62.829 61.300 0.116 0.000 1.368 179 I CB -0.500 37.601 38.000 0.167 0.000 1.058 179 I HN 0.169 nan 8.210 nan 0.000 0.410 180 R N 0.572 121.226 120.500 0.257 0.000 2.103 180 R HA -0.252 4.086 4.340 -0.003 0.000 0.242 180 R C 1.954 178.373 176.300 0.198 0.000 1.142 180 R CA 2.304 58.595 56.100 0.319 0.000 0.960 180 R CB -0.488 30.029 30.300 0.361 0.000 0.858 180 R HN 0.398 nan 8.270 nan 0.000 0.439 181 D N -0.438 120.042 120.400 0.134 0.000 2.117 181 D HA -0.210 4.428 4.640 -0.003 0.000 0.198 181 D C 1.817 178.129 176.300 0.019 0.000 0.982 181 D CA 0.982 55.032 54.000 0.083 0.000 0.828 181 D CB -0.140 40.695 40.800 0.058 0.000 0.967 181 D HN 0.198 nan 8.370 nan 0.000 0.464 182 Y N -0.127 120.078 120.300 -0.159 0.000 2.128 182 Y HA -0.189 4.359 4.550 -0.003 0.000 0.284 182 Y C 1.673 177.336 175.900 -0.395 0.000 1.154 182 Y CA 1.635 59.545 58.100 -0.318 0.000 1.149 182 Y CB -0.630 37.547 38.460 -0.471 0.000 0.976 182 Y HN -0.003 nan 8.280 nan 0.000 0.505 183 F N -0.119 119.549 119.950 -0.469 0.000 2.259 183 F HA -0.119 4.407 4.527 -0.003 0.000 0.298 183 F C 2.451 178.000 175.800 -0.419 0.000 1.088 183 F CA 1.672 59.238 58.000 -0.724 0.000 1.358 183 F CB -1.060 37.221 39.000 -1.199 0.000 1.040 183 F HN -0.042 nan 8.300 nan 0.000 0.505 184 T N -0.258 114.284 114.554 -0.021 0.000 2.684 184 T HA -0.242 4.106 4.350 -0.003 0.000 0.267 184 T C 1.989 176.713 174.700 0.040 0.000 1.036 184 T CA 1.672 63.865 62.100 0.155 0.000 1.148 184 T CB -0.206 68.772 68.868 0.183 0.000 0.863 184 T HN 0.075 nan 8.240 nan 0.000 0.436 185 K N 0.476 120.834 120.400 -0.070 0.000 2.057 185 K HA -0.011 4.307 4.320 -0.003 0.000 0.207 185 K C 2.245 178.782 176.600 -0.106 0.000 1.049 185 K CA 0.625 56.862 56.287 -0.082 0.000 0.931 185 K CB -0.586 31.840 32.500 -0.124 0.000 0.714 185 K HN 0.107 nan 8.250 nan 0.000 0.440 186 V N 1.597 121.339 119.914 -0.286 0.000 2.282 186 V HA -0.353 3.765 4.120 -0.003 0.000 0.249 186 V C 1.981 178.102 176.094 0.045 0.000 1.057 186 V CA 1.897 64.075 62.300 -0.204 0.000 1.032 186 V CB -0.404 31.224 31.823 -0.325 0.000 0.645 186 V HN 0.320 nan 8.190 nan 0.000 0.447 187 K N -0.111 120.336 120.400 0.078 0.000 2.057 187 K HA -0.163 4.155 4.320 -0.003 0.000 0.207 187 K C 2.095 178.758 176.600 0.105 0.000 1.049 187 K CA 1.548 57.910 56.287 0.124 0.000 0.931 187 K CB -0.332 32.273 32.500 0.175 0.000 0.714 187 K HN 0.419 nan 8.250 nan 0.000 0.440 188 N N 0.442 119.203 118.700 0.102 0.000 2.069 188 N HA -0.176 4.562 4.740 -0.003 0.000 0.191 188 N C 0.872 176.456 175.510 0.123 0.000 1.031 188 N CA 0.902 54.011 53.050 0.098 0.000 0.852 188 N CB -0.527 38.016 38.487 0.093 0.000 1.018 188 N HN 0.190 nan 8.380 nan 0.000 0.423 192 K N 1.995 122.358 120.400 -0.061 0.000 2.057 192 K HA -0.056 4.262 4.320 -0.003 0.000 0.207 192 K C 1.722 178.247 176.600 -0.125 0.000 1.049 192 K CA 1.401 57.681 56.287 -0.012 0.000 0.931 192 K CB 0.010 32.580 32.500 0.116 0.000 0.714 192 K HN 0.041 nan 8.250 nan 0.000 0.440 193 K N 1.164 121.264 120.400 -0.499 0.000 2.063 193 K HA -0.212 4.106 4.320 -0.003 0.000 0.208 193 K C 2.078 178.495 176.600 -0.306 0.000 1.048 193 K CA 2.062 57.918 56.287 -0.719 0.000 0.928 193 K CB -0.059 31.874 32.500 -0.945 0.000 0.713 193 K HN 0.334 nan 8.250 nan 0.000 0.442 194 E N 0.810 120.890 120.200 -0.199 0.000 2.106 194 E HA -0.200 4.148 4.350 -0.003 0.000 0.192 194 E C 2.001 178.564 176.600 -0.061 0.000 0.984 194 E CA 0.830 57.166 56.400 -0.106 0.000 0.806 194 E CB -0.290 29.366 29.700 -0.072 0.000 0.750 194 E HN 0.095 nan 8.360 nan 0.000 0.458 195 L N 1.521 122.716 121.223 -0.046 0.000 2.046 195 L HA -0.068 4.270 4.340 -0.003 0.000 0.208 195 L C 2.379 179.252 176.870 0.006 0.000 1.077 195 L CA 1.969 56.803 54.840 -0.010 0.000 0.747 195 L CB -0.712 41.350 42.059 0.007 0.000 0.896 195 L HN 0.178 nan 8.230 nan 0.000 0.432 196 A N -1.116 121.715 122.820 0.019 0.000 1.877 196 A HA -0.294 4.024 4.320 -0.003 0.000 0.216 196 A C 2.331 179.928 177.584 0.021 0.000 1.186 196 A CA 1.851 53.922 52.037 0.057 0.000 0.620 196 A CB -0.754 18.344 19.000 0.163 0.000 0.822 196 A HN 0.632 nan 8.150 nan 0.000 0.443 197 Q N -0.455 119.335 119.800 -0.016 0.000 2.135 197 Q HA -0.214 4.125 4.340 -0.003 0.000 0.204 197 Q C 2.049 178.043 176.000 -0.009 0.000 0.981 197 Q CA 1.809 57.601 55.803 -0.019 0.000 0.856 197 Q CB -0.140 28.572 28.738 -0.044 0.000 0.902 197 Q HN 0.665 nan 8.270 nan 0.000 0.425 198 K N 0.135 120.529 120.400 -0.010 0.000 2.160 198 K HA -0.152 4.166 4.320 -0.003 0.000 0.206 198 K C 0.712 177.313 176.600 0.001 0.000 1.047 198 K CA 1.235 57.519 56.287 -0.005 0.000 0.930 198 K CB 0.105 32.602 32.500 -0.004 0.000 0.720 198 K HN 0.356 nan 8.250 nan 0.000 0.450 199 E N -1.458 118.746 120.200 0.006 0.000 2.700 199 E HA 0.121 4.469 4.350 -0.003 0.000 0.253 199 E C 1.124 177.730 176.600 0.010 0.000 1.175 199 E CA -0.190 56.215 56.400 0.009 0.000 1.010 199 E CB 0.106 29.812 29.700 0.012 0.000 1.284 199 E HN 0.071 nan 8.360 nan 0.000 0.557 200 G N -0.118 108.689 108.800 0.011 0.000 2.598 200 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.215 200 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.215 200 G C 0.449 175.360 174.900 0.018 0.000 1.131 200 G CA 0.050 45.157 45.100 0.012 0.000 0.785 200 G HN 0.218 nan 8.290 nan 0.000 0.539 201 K N 1.366 121.780 120.400 0.023 0.000 2.412 201 K HA 0.130 4.448 4.320 -0.003 0.000 0.281 201 K C 0.098 176.729 176.600 0.051 0.000 1.027 201 K CA -0.086 56.219 56.287 0.031 0.000 0.989 201 K CB 1.174 33.693 32.500 0.032 0.000 0.935 201 K HN 0.254 nan 8.250 nan 0.000 0.475 202 E N 2.782 123.010 120.200 0.047 0.000 2.360 202 E HA -0.004 4.344 4.350 -0.003 0.000 0.269 202 E C -1.004 175.657 176.600 0.103 0.000 1.022 202 E CA -0.469 55.972 56.400 0.068 0.000 0.887 202 E CB 0.489 30.214 29.700 0.041 0.000 0.990 202 E HN 0.291 nan 8.360 nan 0.000 0.426 203 F N 3.718 123.648 119.950 -0.034 0.000 2.467 203 F HA 0.082 4.607 4.527 -0.003 0.000 0.362 203 F C 0.977 176.759 175.800 -0.029 0.000 1.090 203 F CA 0.136 58.107 58.000 -0.049 0.000 1.202 203 F CB 0.950 39.901 39.000 -0.081 0.000 1.113 203 F HN 0.445 nan 8.300 nan 0.000 0.541 204 T N 0.382 114.627 114.554 -0.515 0.000 3.132 204 T HA 0.248 4.596 4.350 -0.003 0.000 0.274 204 T C 0.312 174.708 174.700 -0.508 0.000 1.011 204 T CA -0.170 61.706 62.100 -0.374 0.000 0.899 204 T CB -0.365 68.385 68.868 -0.197 0.000 1.089 204 T HN 0.675 nan 8.240 nan 0.000 0.543 205 E N 1.743 121.306 120.200 -1.063 0.000 2.609 205 E HA 0.154 4.502 4.350 -0.003 0.000 0.208 205 E C -0.539 175.964 176.600 -0.162 0.000 1.013 205 E CA -0.386 55.645 56.400 -0.616 0.000 1.093 205 E CB 0.421 29.783 29.700 -0.563 0.000 1.129 205 E HN 0.326 nan 8.360 nan 0.000 0.450 206 T N 2.031 116.593 114.554 0.013 0.000 2.866 206 T HA -0.059 4.289 4.350 -0.003 0.000 0.293 206 T C -0.160 174.705 174.700 0.274 0.000 1.005 206 T CA 0.653 62.983 62.100 0.382 0.000 1.162 206 T CB 0.372 69.401 68.868 0.267 0.000 0.968 206 T HN 0.131 nan 8.240 nan 0.000 0.530 207 D N 3.135 123.733 120.400 0.329 0.000 2.593 207 D HA 0.156 4.794 4.640 -0.003 0.000 0.251 207 D C 0.838 177.104 176.300 -0.057 0.000 1.140 207 D CA -0.703 53.327 54.000 0.050 0.000 0.855 207 D CB 1.565 42.339 40.800 -0.044 0.000 1.267 207 D HN 0.262 nan 8.370 nan 0.000 0.532 208 L N 4.630 125.830 121.223 -0.039 0.000 2.043 208 L HA -0.107 4.231 4.340 -0.003 0.000 0.212 208 L C 1.181 178.019 176.870 -0.054 0.000 1.075 208 L CA 1.766 56.593 54.840 -0.023 0.000 0.752 208 L CB -0.314 41.743 42.059 -0.003 0.000 0.891 208 L HN 0.387 nan 8.230 nan 0.000 0.432 212 V N 1.572 121.492 119.914 0.010 0.000 2.358 212 V HA -0.123 3.995 4.120 -0.003 0.000 0.246 212 V C 2.335 178.468 176.094 0.064 0.000 1.047 212 V CA 2.503 64.827 62.300 0.040 0.000 1.035 212 V CB -0.939 30.908 31.823 0.040 0.000 0.658 212 V HN 0.348 nan 8.190 nan 0.000 0.452 213 G N -0.207 108.629 108.800 0.060 0.000 2.446 213 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.217 213 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.217 213 G C 0.880 175.846 174.900 0.110 0.000 1.168 213 G CA 0.777 45.910 45.100 0.055 0.000 0.771 213 G HN 0.612 nan 8.290 nan 0.000 0.551 217 L N 0.496 121.780 121.223 0.102 0.000 2.141 217 L HA -0.048 4.291 4.340 -0.003 0.000 0.209 217 L C 2.312 179.250 176.870 0.114 0.000 1.094 217 L CA 1.711 56.632 54.840 0.135 0.000 0.763 217 L CB -0.438 41.715 42.059 0.157 0.000 0.908 217 L HN 0.339 nan 8.230 nan 0.000 0.437 218 R N 0.375 120.929 120.500 0.090 0.000 2.313 218 R HA -0.004 4.334 4.340 -0.003 0.000 0.199 218 R C 0.188 176.528 176.300 0.066 0.000 0.958 218 R CA -0.030 56.111 56.100 0.069 0.000 1.047 218 R CB 0.064 30.397 30.300 0.055 0.000 0.955 218 R HN 0.199 nan 8.270 nan 0.000 0.481 219 K N 0.059 120.508 120.400 0.081 0.000 3.071 219 K HA -0.240 4.078 4.320 -0.003 0.000 0.265 219 K C 0.306 176.941 176.600 0.058 0.000 1.060 219 K CA 0.666 57.001 56.287 0.079 0.000 0.767 219 K CB -0.768 31.778 32.500 0.078 0.000 1.241 219 K HN 0.241 nan 8.250 nan 0.000 0.486 220 K N 0.153 120.584 120.400 0.052 0.000 2.167 220 K HA 0.035 4.353 4.320 -0.003 0.000 0.203 220 K C 1.194 177.817 176.600 0.038 0.000 1.052 220 K CA 1.232 57.544 56.287 0.041 0.000 0.956 220 K CB 0.017 32.540 32.500 0.037 0.000 0.735 220 K HN 0.486 nan 8.250 nan 0.000 0.451 221 I N -1.684 118.911 120.570 0.043 0.000 2.865 221 I HA 0.435 4.603 4.170 -0.003 0.000 0.302 221 I C -2.989 173.159 176.117 0.051 0.000 1.140 221 I CA -3.003 58.321 61.300 0.039 0.000 1.021 221 I CB 2.354 40.371 38.000 0.028 0.000 1.233 221 I HN -0.250 nan 8.210 nan 0.000 0.427 222 P HA 0.310 nan 4.420 nan 0.000 0.279 222 P C -0.603 176.740 177.300 0.072 0.000 1.252 222 P CA -0.281 62.873 63.100 0.091 0.000 0.811 222 P CB 1.205 32.960 31.700 0.092 0.000 1.035 223 A N 2.813 125.697 122.820 0.106 0.000 2.401 223 A HA 0.421 4.739 4.320 -0.003 0.000 0.259 223 A C 0.521 178.202 177.584 0.162 0.000 1.103 223 A CA -0.228 51.871 52.037 0.103 0.000 0.789 223 A CB -0.039 19.057 19.000 0.160 0.000 1.035 223 A HN 0.393 nan 8.150 nan 0.000 0.491 227 A N 5.169 127.832 122.820 -0.262 0.000 2.532 227 A HA 0.451 4.769 4.320 -0.003 0.000 0.296 227 A C -0.938 176.415 177.584 -0.385 0.000 1.058 227 A CA -0.590 51.326 52.037 -0.201 0.000 0.729 227 A CB 1.166 20.113 19.000 -0.089 0.000 1.285 227 A HN 0.814 nan 8.150 nan 0.000 0.396 228 H N 1.173 120.188 119.070 -0.091 0.000 2.332 228 H HA 0.216 4.770 4.556 -0.003 0.000 0.316 228 H C 0.941 176.234 175.328 -0.058 0.000 1.069 228 H CA 0.608 56.608 56.048 -0.081 0.000 1.484 228 H CB 0.019 29.728 29.762 -0.087 0.000 1.496 228 H HN 0.700 nan 8.280 nan 0.000 0.623 229 R N 1.042 121.602 120.500 0.100 0.000 2.643 229 R HA 0.135 4.473 4.340 -0.003 0.000 0.270 229 R C 1.257 177.540 176.300 -0.029 0.000 1.061 229 R CA 0.391 56.505 56.100 0.022 0.000 1.107 229 R CB 0.666 30.984 30.300 0.031 0.000 0.999 229 R HN 0.293 nan 8.270 nan 0.000 0.460 230 A N 3.260 126.039 122.820 -0.069 0.000 1.917 230 A HA -0.264 4.055 4.320 -0.003 0.000 0.219 230 A C 1.553 179.091 177.584 -0.076 0.000 1.182 230 A CA 2.066 54.046 52.037 -0.094 0.000 0.633 230 A CB -0.563 18.363 19.000 -0.123 0.000 0.819 230 A HN 0.971 nan 8.150 nan 0.000 0.448 231 D N -0.068 120.301 120.400 -0.052 0.000 2.144 231 D HA -0.176 4.462 4.640 -0.003 0.000 0.200 231 D C 0.982 177.251 176.300 -0.053 0.000 0.978 231 D CA 1.424 55.399 54.000 -0.042 0.000 0.833 231 D CB -0.775 40.015 40.800 -0.016 0.000 0.961 231 D HN 0.417 nan 8.370 nan 0.000 0.470 232 D N 0.704 121.082 120.400 -0.037 0.000 2.144 232 D HA -0.054 4.584 4.640 -0.003 0.000 0.200 232 D C 2.428 178.591 176.300 -0.228 0.000 0.978 232 D CA 0.497 54.457 54.000 -0.065 0.000 0.833 232 D CB -0.063 40.768 40.800 0.052 0.000 0.961 232 D HN 0.353 nan 8.370 nan 0.000 0.470 233 I N 0.812 121.283 120.570 -0.165 0.000 2.163 233 I HA -0.265 3.903 4.170 -0.003 0.000 0.243 233 I C 2.461 178.458 176.117 -0.200 0.000 1.085 233 I CA 0.847 62.035 61.300 -0.186 0.000 1.347 233 I CB -0.254 37.672 38.000 -0.122 0.000 1.044 233 I HN -0.045 nan 8.210 nan 0.000 0.408 234 L N -0.092 121.041 121.223 -0.150 0.000 2.083 234 L HA -0.189 4.149 4.340 -0.003 0.000 0.209 234 L C 2.629 179.411 176.870 -0.146 0.000 1.083 234 L CA 1.430 56.193 54.840 -0.127 0.000 0.752 234 L CB -0.994 41.013 42.059 -0.088 0.000 0.899 234 L HN 0.253 nan 8.230 nan 0.000 0.433 235 T N -0.008 114.441 114.554 -0.174 0.000 2.708 235 T HA -0.211 4.137 4.350 -0.003 0.000 0.266 235 T C 2.080 176.609 174.700 -0.284 0.000 1.037 235 T CA 1.414 63.415 62.100 -0.165 0.000 1.146 235 T CB -0.317 68.497 68.868 -0.090 0.000 0.865 235 T HN 0.456 nan 8.240 nan 0.000 0.435 236 A N 1.178 123.605 122.820 -0.654 0.000 1.892 236 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 236 A C 2.298 179.763 177.584 -0.197 0.000 1.188 236 A CA 1.589 53.249 52.037 -0.629 0.000 0.631 236 A CB -0.908 17.661 19.000 -0.718 0.000 0.822 236 A HN 0.542 nan 8.150 nan 0.000 0.447 237 I N -1.111 119.348 120.570 -0.186 0.000 2.226 237 I HA -0.267 3.901 4.170 -0.003 0.000 0.245 237 I C 2.781 178.817 176.117 -0.135 0.000 1.100 237 I CA 1.368 62.587 61.300 -0.136 0.000 1.374 237 I CB -0.346 37.586 38.000 -0.114 0.000 1.057 237 I HN 0.283 nan 8.210 nan 0.000 0.413 238 R N 0.586 121.021 120.500 -0.108 0.000 2.091 238 R HA -0.151 4.187 4.340 -0.003 0.000 0.238 238 R C 2.320 178.576 176.300 -0.073 0.000 1.136 238 R CA 1.497 57.547 56.100 -0.083 0.000 0.959 238 R CB -0.391 29.881 30.300 -0.046 0.000 0.856 238 R HN 0.387 nan 8.270 nan 0.000 0.437 239 I N 0.295 120.861 120.570 -0.006 0.000 2.252 239 I HA -0.232 3.936 4.170 -0.003 0.000 0.245 239 I C 2.617 178.646 176.117 -0.147 0.000 1.102 239 I CA 1.128 62.500 61.300 0.119 0.000 1.385 239 I CB -0.432 37.787 38.000 0.365 0.000 1.064 239 I HN 0.173 nan 8.210 nan 0.000 0.414 240 A N 0.600 123.160 122.820 -0.432 0.000 1.902 240 A HA -0.231 4.087 4.320 -0.003 0.000 0.217 240 A C 2.196 179.357 177.584 -0.705 0.000 1.181 240 A CA 1.774 53.135 52.037 -1.126 0.000 0.623 240 A CB -0.568 18.037 19.000 -0.659 0.000 0.818 240 A HN 0.459 nan 8.150 nan 0.000 0.443 241 E N -0.812 119.169 120.200 -0.365 0.000 2.107 241 E HA -0.178 4.170 4.350 -0.003 0.000 0.191 241 E C 2.046 178.496 176.600 -0.251 0.000 0.982 241 E CA 0.993 57.242 56.400 -0.253 0.000 0.809 241 E CB -0.125 29.472 29.700 -0.171 0.000 0.756 241 E HN 0.820 nan 8.360 nan 0.000 0.459 242 E N 0.141 120.175 120.200 -0.276 0.000 2.077 242 E HA -0.179 4.170 4.350 -0.003 0.000 0.193 242 E C 1.190 177.456 176.600 -0.556 0.000 0.989 242 E CA 1.011 57.168 56.400 -0.405 0.000 0.800 242 E CB 0.037 29.461 29.700 -0.461 0.000 0.746 242 E HN 0.204 nan 8.360 nan 0.000 0.452 243 F N -0.682 119.135 119.950 -0.222 0.000 2.749 243 F HA 0.311 4.836 4.527 -0.003 0.000 0.300 243 F C 1.319 177.037 175.800 -0.138 0.000 1.103 243 F CA 0.556 58.467 58.000 -0.149 0.000 1.342 243 F CB 1.065 40.001 39.000 -0.106 0.000 1.098 243 F HN 0.145 nan 8.300 nan 0.000 0.586 244 G N 1.375 110.099 108.800 -0.126 0.000 2.256 244 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.272 244 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.272 244 G C -0.149 174.759 174.900 0.014 0.000 1.076 244 G CA 0.188 45.246 45.100 -0.070 0.000 0.882 244 G HN 0.363 nan 8.290 nan 0.000 0.497 245 F N -1.052 118.878 119.950 -0.034 0.000 2.556 245 F HA 0.815 5.340 4.527 -0.003 0.000 0.327 245 F C -0.106 175.683 175.800 -0.018 0.000 1.059 245 F CA -2.590 55.385 58.000 -0.043 0.000 0.953 245 F CB 0.800 39.734 39.000 -0.110 0.000 1.227 245 F HN -0.040 nan 8.300 nan 0.000 0.478 246 N N 1.512 120.391 118.700 0.298 0.000 2.445 246 N HA 0.659 5.397 4.740 -0.003 0.000 0.264 246 N C -0.866 174.812 175.510 0.280 0.000 1.227 246 N CA -0.244 52.920 53.050 0.190 0.000 0.963 246 N CB 1.623 40.184 38.487 0.123 0.000 1.188 246 N HN 0.874 nan 8.380 nan 0.000 0.491 247 L N -2.806 118.519 121.223 0.170 0.000 2.540 247 L HA 0.788 5.126 4.340 -0.003 0.000 0.256 247 L C -1.374 175.560 176.870 0.107 0.000 1.001 247 L CA -0.919 54.030 54.840 0.182 0.000 0.843 247 L CB 1.747 43.921 42.059 0.192 0.000 1.436 247 L HN 0.119 nan 8.230 nan 0.000 0.410 248 V N 2.129 122.107 119.914 0.107 0.000 2.789 248 V HA 0.542 4.660 4.120 -0.003 0.000 0.311 248 V C -0.306 175.827 176.094 0.065 0.000 1.073 248 V CA -0.495 61.847 62.300 0.069 0.000 0.921 248 V CB 2.106 33.969 31.823 0.067 0.000 1.009 248 V HN 0.559 nan 8.190 nan 0.000 0.426 249 I N 3.427 124.010 120.570 0.022 0.000 2.342 249 I HA 0.408 4.576 4.170 -0.003 0.000 0.291 249 I C 0.176 176.261 176.117 -0.054 0.000 1.010 249 I CA -0.432 60.864 61.300 -0.007 0.000 1.308 249 I CB 1.432 39.410 38.000 -0.037 0.000 1.400 249 I HN 0.636 nan 8.210 nan 0.000 0.488 250 E N 6.673 126.821 120.200 -0.087 0.000 2.216 250 E HA 0.288 4.636 4.350 -0.003 0.000 0.279 250 E C 0.539 176.892 176.600 -0.411 0.000 0.997 250 E CA -0.422 55.788 56.400 -0.316 0.000 0.817 250 E CB 1.100 30.607 29.700 -0.322 0.000 1.096 250 E HN 0.548 nan 8.360 nan 0.000 0.393 251 H N 1.922 120.859 119.070 -0.222 0.000 4.988 251 H HA -0.253 4.301 4.556 -0.003 0.000 0.062 251 H C 1.056 176.310 175.328 -0.123 0.000 0.573 251 H CA 1.404 57.338 56.048 -0.190 0.000 0.989 251 H CB -1.421 28.133 29.762 -0.347 0.000 0.461 251 H HN 0.847 nan 8.280 nan 0.000 0.781 252 G N 1.415 110.178 108.800 -0.062 0.000 2.421 252 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.300 252 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.300 252 G C 1.009 175.934 174.900 0.042 0.000 0.974 252 G CA 1.695 46.775 45.100 -0.034 0.000 1.062 252 G HN 0.707 nan 8.290 nan 0.000 0.514 253 T N -0.135 114.488 114.554 0.115 0.000 2.685 253 T HA -0.134 4.215 4.350 -0.003 0.000 0.268 253 T C 1.751 176.534 174.700 0.138 0.000 1.034 253 T CA 1.835 64.039 62.100 0.173 0.000 1.149 253 T CB -0.083 68.934 68.868 0.248 0.000 0.860 253 T HN 0.696 nan 8.240 nan 0.000 0.449 254 E N 0.100 120.304 120.200 0.008 0.000 2.499 254 E HA 0.422 4.770 4.350 -0.003 0.000 0.199 254 E C 1.985 178.418 176.600 -0.278 0.000 1.016 254 E CA -0.067 56.199 56.400 -0.224 0.000 0.933 254 E CB 0.186 29.753 29.700 -0.222 0.000 1.050 254 E HN 0.405 nan 8.360 nan 0.000 0.462 255 A N 1.270 124.040 122.820 -0.084 0.000 1.927 255 A HA -0.271 4.047 4.320 -0.003 0.000 0.220 255 A C 2.066 179.624 177.584 -0.043 0.000 1.185 255 A CA 1.781 53.788 52.037 -0.049 0.000 0.639 255 A CB -0.965 18.044 19.000 0.015 0.000 0.820 255 A HN 0.603 nan 8.150 nan 0.000 0.451 256 Y N -0.474 119.818 120.300 -0.014 0.000 2.333 256 Y HA -0.070 4.478 4.550 -0.003 0.000 0.290 256 Y C 1.759 177.652 175.900 -0.012 0.000 1.144 256 Y CA 1.413 59.505 58.100 -0.012 0.000 1.228 256 Y CB -0.479 37.973 38.460 -0.013 0.000 0.985 256 Y HN 0.218 nan 8.280 nan 0.000 0.542 257 K N 1.321 121.385 120.400 -0.560 0.000 2.365 257 K HA 0.067 4.385 4.320 -0.003 0.000 0.199 257 K C 0.913 177.421 176.600 -0.153 0.000 1.045 257 K CA 1.549 57.621 56.287 -0.358 0.000 0.962 257 K CB -0.172 32.059 32.500 -0.447 0.000 0.759 257 K HN 0.696 nan 8.250 nan 0.000 0.469 258 I N -2.780 117.717 120.570 -0.121 0.000 3.621 258 I HA 0.144 4.312 4.170 -0.003 0.000 0.325 258 I C 1.176 177.271 176.117 -0.037 0.000 1.554 258 I CA -0.348 60.909 61.300 -0.071 0.000 1.053 258 I CB 0.799 38.749 38.000 -0.082 0.000 1.302 258 I HN -0.157 nan 8.210 nan 0.000 0.518 259 S N 1.836 117.531 115.700 -0.009 0.000 2.399 259 S HA -0.242 4.226 4.470 -0.003 0.000 0.231 259 S C 1.974 176.577 174.600 0.005 0.000 1.022 259 S CA 1.510 59.718 58.200 0.012 0.000 0.983 259 S CB -0.410 62.817 63.200 0.046 0.000 0.803 259 S HN 0.776 nan 8.310 nan 0.000 0.480 260 K N 1.422 121.822 120.400 0.001 0.000 2.057 260 K HA -0.022 4.296 4.320 -0.003 0.000 0.206 260 K C 1.915 178.509 176.600 -0.009 0.000 1.050 260 K CA 1.556 57.842 56.287 -0.002 0.000 0.935 260 K CB -0.716 31.783 32.500 -0.002 0.000 0.715 260 K HN 0.346 nan 8.250 nan 0.000 0.439 261 V N 2.151 122.055 119.914 -0.018 0.000 2.427 261 V HA -0.199 3.919 4.120 -0.003 0.000 0.248 261 V C 2.473 178.552 176.094 -0.024 0.000 1.051 261 V CA 1.414 63.699 62.300 -0.025 0.000 1.048 261 V CB -0.432 31.370 31.823 -0.034 0.000 0.666 261 V HN 0.257 nan 8.190 nan 0.000 0.456 262 L N 0.163 121.373 121.223 -0.022 0.000 2.056 262 L HA -0.095 4.243 4.340 -0.003 0.000 0.207 262 L C 2.787 179.652 176.870 -0.009 0.000 1.078 262 L CA 1.480 56.309 54.840 -0.019 0.000 0.749 262 L CB -0.926 41.123 42.059 -0.016 0.000 0.901 262 L HN 0.321 nan 8.230 nan 0.000 0.433 263 A N 0.139 122.957 122.820 -0.003 0.000 1.873 263 A HA -0.309 4.009 4.320 -0.003 0.000 0.218 263 A C 2.284 179.867 177.584 -0.002 0.000 1.193 263 A CA 2.258 54.296 52.037 0.002 0.000 0.629 263 A CB -0.655 18.348 19.000 0.006 0.000 0.826 263 A HN 0.488 nan 8.150 nan 0.000 0.447 264 E N -0.356 119.840 120.200 -0.006 0.000 2.106 264 E HA -0.159 4.189 4.350 -0.003 0.000 0.192 264 E C 1.775 178.368 176.600 -0.012 0.000 0.984 264 E CA 1.288 57.682 56.400 -0.009 0.000 0.806 264 E CB -0.062 29.630 29.700 -0.012 0.000 0.750 264 E HN 0.597 nan 8.360 nan 0.000 0.458 265 K N 0.134 120.524 120.400 -0.016 0.000 2.459 265 K HA 0.012 4.330 4.320 -0.003 0.000 0.193 265 K C -0.055 176.536 176.600 -0.014 0.000 1.030 265 K CA 0.326 56.601 56.287 -0.020 0.000 1.026 265 K CB 0.247 32.728 32.500 -0.030 0.000 0.809 265 K HN -0.006 nan 8.250 nan 0.000 0.504 266 K N 1.145 121.540 120.400 -0.007 0.000 3.125 266 K HA -0.138 4.180 4.320 -0.003 0.000 0.268 266 K C -0.781 175.819 176.600 0.001 0.000 1.078 266 K CA 0.295 56.582 56.287 -0.000 0.000 0.775 266 K CB -1.066 31.436 32.500 0.002 0.000 1.253 266 K HN 0.096 nan 8.250 nan 0.000 0.486 267 I N 1.807 122.375 120.570 -0.004 0.000 2.312 267 I HA 0.199 4.368 4.170 -0.003 0.000 0.291 267 I C -1.468 174.651 176.117 0.004 0.000 1.031 267 I CA -2.561 58.738 61.300 -0.002 0.000 1.293 267 I CB -0.032 37.959 38.000 -0.014 0.000 1.403 267 I HN -0.018 nan 8.210 nan 0.000 0.484 268 P HA 0.364 nan 4.420 nan 0.000 0.279 268 P C -0.817 176.487 177.300 0.007 0.000 1.252 268 P CA -0.358 62.750 63.100 0.014 0.000 0.811 268 P CB 1.680 33.392 31.700 0.021 0.000 1.035 269 V N 1.867 121.783 119.914 0.003 0.000 2.531 269 V HA 0.194 4.312 4.120 -0.003 0.000 0.301 269 V C 0.114 176.199 176.094 -0.016 0.000 1.034 269 V CA -0.850 61.443 62.300 -0.011 0.000 0.865 269 V CB 2.130 33.949 31.823 -0.008 0.000 0.995 269 V HN 0.225 nan 8.190 nan 0.000 0.424 270 V N 5.923 125.811 119.914 -0.044 0.000 2.339 270 V HA 0.233 4.351 4.120 -0.003 0.000 0.261 270 V C 0.434 176.476 176.094 -0.087 0.000 1.058 270 V CA -0.271 61.994 62.300 -0.057 0.000 0.897 270 V CB 1.109 32.889 31.823 -0.071 0.000 1.052 270 V HN 0.762 nan 8.190 nan 0.000 0.480 271 V N 2.978 122.872 119.914 -0.034 0.000 3.083 271 V HA 1.041 5.159 4.120 -0.003 0.000 0.306 271 V C 0.568 176.664 176.094 0.004 0.000 1.077 271 V CA 0.337 62.632 62.300 -0.008 0.000 1.073 271 V CB 0.845 32.676 31.823 0.013 0.000 1.081 271 V HN 1.503 nan 8.190 nan 0.000 0.474 272 G N 2.237 111.068 108.800 0.052 0.000 2.612 272 G HA2 0.028 3.987 3.960 -0.003 0.000 0.686 272 G HA3 0.028 3.987 3.960 -0.003 0.000 0.686 272 G C -3.084 171.950 174.900 0.223 0.000 1.274 272 G CA -0.397 44.756 45.100 0.088 0.000 0.849 272 G HN 1.011 nan 8.290 nan 0.000 0.595 273 P HA 0.427 nan 4.420 nan 0.000 0.275 273 P C 0.671 178.019 177.300 0.080 0.000 1.227 273 P CA -0.267 62.916 63.100 0.138 0.000 0.781 273 P CB 1.035 32.826 31.700 0.151 0.000 0.906 274 L N 1.449 122.692 121.223 0.033 0.000 2.685 274 L HA 0.222 4.561 4.340 -0.003 0.000 0.235 274 L C 1.402 178.248 176.870 -0.041 0.000 1.070 274 L CA 0.043 54.871 54.840 -0.020 0.000 0.888 274 L CB 0.005 42.032 42.059 -0.053 0.000 1.203 274 L HN 0.232 nan 8.230 nan 0.000 0.499 275 L N 1.055 122.271 121.223 -0.012 0.000 2.480 275 L HA 0.339 4.677 4.340 -0.003 0.000 0.243 275 L C -0.189 176.694 176.870 0.022 0.000 1.315 275 L CA 0.766 55.602 54.840 -0.007 0.000 1.231 275 L CB -0.212 41.847 42.059 0.001 0.000 1.444 275 L HN -0.032 nan 8.230 nan 0.000 0.409 276 T N 0.899 115.468 114.554 0.025 0.000 2.830 276 T HA 0.265 4.613 4.350 -0.003 0.000 0.322 276 T C -1.102 173.656 174.700 0.097 0.000 1.501 276 T CA -0.537 61.605 62.100 0.070 0.000 1.036 276 T CB 0.558 69.467 68.868 0.068 0.000 1.379 276 T HN 0.044 nan 8.240 nan 0.000 0.493 277 F N 2.846 122.784 119.950 -0.020 0.000 2.471 277 F HA 0.506 5.031 4.527 -0.003 0.000 0.353 277 F C 0.911 176.689 175.800 -0.036 0.000 1.113 277 F CA -0.435 57.549 58.000 -0.026 0.000 1.262 277 F CB 0.628 39.618 39.000 -0.017 0.000 1.146 277 F HN 0.475 nan 8.300 nan 0.000 0.578 278 R N 3.710 123.758 120.500 -0.754 0.000 2.612 278 R HA 0.091 4.430 4.340 -0.003 0.000 0.273 278 R C 1.244 177.174 176.300 -0.617 0.000 1.376 278 R CA 0.553 56.310 56.100 -0.571 0.000 1.171 278 R CB -0.319 29.698 30.300 -0.473 0.000 1.151 278 R HN 0.827 nan 8.270 nan 0.000 0.560 279 T N -1.363 113.065 114.554 -0.209 0.000 2.995 279 T HA -0.020 4.328 4.350 -0.003 0.000 0.269 279 T C 0.673 175.361 174.700 -0.019 0.000 1.091 279 T CA 0.745 62.875 62.100 0.050 0.000 1.128 279 T CB 0.266 69.213 68.868 0.132 0.000 0.891 279 T HN 0.249 nan 8.240 nan 0.000 0.492 280 K N -0.332 120.006 120.400 -0.104 0.000 2.395 280 K HA 0.537 4.855 4.320 -0.003 0.000 0.247 280 K C 0.264 176.802 176.600 -0.104 0.000 0.973 280 K CA -0.890 55.347 56.287 -0.083 0.000 0.828 280 K CB 2.157 34.605 32.500 -0.087 0.000 1.272 280 K HN -0.127 nan 8.250 nan 0.000 0.439 281 L N 2.459 123.644 121.223 -0.063 0.000 2.043 281 L HA -0.216 4.122 4.340 -0.003 0.000 0.212 281 L C 1.930 178.762 176.870 -0.063 0.000 1.075 281 L CA 2.066 56.874 54.840 -0.054 0.000 0.752 281 L CB -0.457 41.587 42.059 -0.025 0.000 0.891 281 L HN 0.828 nan 8.230 nan 0.000 0.432 282 E N -1.036 119.126 120.200 -0.063 0.000 2.472 282 E HA -0.173 4.175 4.350 -0.003 0.000 0.200 282 E C 1.608 178.129 176.600 -0.130 0.000 1.046 282 E CA 0.837 57.202 56.400 -0.057 0.000 0.871 282 E CB -0.381 29.320 29.700 0.002 0.000 0.806 282 E HN 0.609 nan 8.360 nan 0.000 0.533 283 L N 1.153 122.261 121.223 -0.191 0.000 2.640 283 L HA 0.140 4.478 4.340 -0.003 0.000 0.230 283 L C 2.246 179.027 176.870 -0.149 0.000 1.123 283 L CA 0.083 54.792 54.840 -0.217 0.000 0.900 283 L CB -0.066 41.822 42.059 -0.287 0.000 1.146 283 L HN 0.138 nan 8.230 nan 0.000 0.484 284 K N -0.462 119.869 120.400 -0.115 0.000 2.103 284 K HA -0.184 4.135 4.320 -0.003 0.000 0.207 284 K C 0.538 177.100 176.600 -0.063 0.000 1.048 284 K CA 1.713 57.941 56.287 -0.100 0.000 0.930 284 K CB -0.064 32.394 32.500 -0.070 0.000 0.716 284 K HN 0.131 nan 8.250 nan 0.000 0.444 285 D N 0.846 121.238 120.400 -0.014 0.000 2.388 285 D HA 0.102 4.740 4.640 -0.003 0.000 0.221 285 D C -0.019 176.339 176.300 0.097 0.000 1.133 285 D CA -0.248 53.787 54.000 0.059 0.000 0.831 285 D CB 0.069 40.945 40.800 0.126 0.000 0.962 285 D HN 0.193 nan 8.370 nan 0.000 0.502 286 L N 0.875 122.105 121.223 0.012 0.000 2.559 286 L HA 0.065 4.403 4.340 -0.003 0.000 0.282 286 L C 0.440 177.260 176.870 -0.083 0.000 1.232 286 L CA 0.891 55.725 54.840 -0.010 0.000 0.885 286 L CB 0.588 42.606 42.059 -0.067 0.000 1.131 286 L HN -0.061 nan 8.230 nan 0.000 0.498 290 T N 1.240 115.678 114.554 -0.194 0.000 2.759 290 T HA -0.105 4.243 4.350 -0.003 0.000 0.269 290 T C 1.857 176.538 174.700 -0.031 0.000 1.042 290 T CA 1.499 63.533 62.100 -0.109 0.000 1.140 290 T CB -0.193 68.664 68.868 -0.018 0.000 0.864 290 T HN 0.144 nan 8.240 nan 0.000 0.455 291 I N 1.048 121.597 120.570 -0.034 0.000 2.099 291 I HA -0.166 4.002 4.170 -0.003 0.000 0.239 291 I C 2.957 179.074 176.117 -0.000 0.000 1.066 291 I CA 1.413 62.707 61.300 -0.010 0.000 1.324 291 I CB -0.622 37.370 38.000 -0.014 0.000 1.037 291 I HN 0.270 nan 8.210 nan 0.000 0.401 292 A N 0.707 123.523 122.820 -0.006 0.000 1.908 292 A HA -0.245 4.073 4.320 -0.003 0.000 0.218 292 A C 2.324 179.910 177.584 0.004 0.000 1.181 292 A CA 1.841 53.879 52.037 0.002 0.000 0.627 292 A CB -0.531 18.469 19.000 0.001 0.000 0.818 292 A HN 0.351 nan 8.150 nan 0.000 0.445 293 K N -0.496 119.899 120.400 -0.008 0.000 2.026 293 K HA -0.022 4.296 4.320 -0.003 0.000 0.208 293 K C 1.922 178.544 176.600 0.037 0.000 1.048 293 K CA 1.398 57.691 56.287 0.010 0.000 0.929 293 K CB -0.383 32.115 32.500 -0.004 0.000 0.713 293 K HN 0.466 nan 8.250 nan 0.000 0.439 294 L N 0.870 122.118 121.223 0.041 0.000 2.056 294 L HA -0.167 4.172 4.340 -0.003 0.000 0.207 294 L C 2.388 179.278 176.870 0.033 0.000 1.078 294 L CA 0.937 55.804 54.840 0.046 0.000 0.749 294 L CB -0.406 41.682 42.059 0.048 0.000 0.901 294 L HN 0.175 nan 8.230 nan 0.000 0.433 295 L N -0.049 121.191 121.223 0.029 0.000 2.017 295 L HA -0.243 4.095 4.340 -0.003 0.000 0.208 295 L C 2.729 179.614 176.870 0.027 0.000 1.073 295 L CA 1.344 56.202 54.840 0.029 0.000 0.745 295 L CB -0.500 41.577 42.059 0.030 0.000 0.894 295 L HN 0.241 nan 8.230 nan 0.000 0.432 296 K N 0.056 120.471 120.400 0.024 0.000 2.089 296 K HA -0.244 4.074 4.320 -0.003 0.000 0.210 296 K C 1.131 177.744 176.600 0.023 0.000 1.048 296 K CA 2.039 58.339 56.287 0.022 0.000 0.926 296 K CB -0.039 32.472 32.500 0.020 0.000 0.714 296 K HN 0.274 nan 8.250 nan 0.000 0.448 297 D N -0.977 119.439 120.400 0.026 0.000 2.340 297 D HA 0.076 4.714 4.640 -0.003 0.000 0.220 297 D C 0.657 176.969 176.300 0.021 0.000 1.039 297 D CA 0.915 54.929 54.000 0.024 0.000 0.866 297 D CB 0.543 41.360 40.800 0.029 0.000 0.913 297 D HN 0.531 nan 8.370 nan 0.000 0.523 298 G N 0.579 109.392 108.800 0.022 0.000 2.160 298 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.244 298 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.244 298 G C 0.344 175.255 174.900 0.020 0.000 1.022 298 G CA 0.141 45.253 45.100 0.020 0.000 0.741 298 G HN 0.272 nan 8.290 nan 0.000 0.508 299 V N 0.900 120.826 119.914 0.022 0.000 2.583 299 V HA 0.490 4.608 4.120 -0.003 0.000 0.287 299 V C 0.939 177.046 176.094 0.023 0.000 1.051 299 V CA -0.557 61.755 62.300 0.020 0.000 1.010 299 V CB 1.594 33.430 31.823 0.021 0.000 0.988 299 V HN 0.493 nan 8.190 nan 0.000 0.478 300 L N 7.843 129.079 121.223 0.021 0.000 2.369 300 L HA 0.502 4.841 4.340 -0.003 0.000 0.279 300 L C -0.230 176.654 176.870 0.024 0.000 1.108 300 L CA 0.624 55.479 54.840 0.025 0.000 0.852 300 L CB -0.051 42.023 42.059 0.025 0.000 1.169 300 L HN 0.646 nan 8.230 nan 0.000 0.452 301 I N 2.565 123.152 120.570 0.028 0.000 2.892 301 I HA 1.011 5.179 4.170 -0.003 0.000 0.306 301 I C -0.698 175.437 176.117 0.029 0.000 1.078 301 I CA -0.845 60.470 61.300 0.024 0.000 1.032 301 I CB 2.095 40.108 38.000 0.022 0.000 1.229 301 I HN 0.686 nan 8.210 nan 0.000 0.435 302 A N 3.630 126.463 122.820 0.023 0.000 2.479 302 A HA 0.862 5.180 4.320 -0.003 0.000 0.296 302 A C -1.352 176.242 177.584 0.016 0.000 1.121 302 A CA -0.619 51.435 52.037 0.028 0.000 0.743 302 A CB 1.870 20.890 19.000 0.033 0.000 1.323 302 A HN 0.799 nan 8.150 nan 0.000 0.415 306 D N 1.590 122.112 120.400 0.204 0.000 2.751 306 D HA -0.241 4.397 4.640 -0.003 0.000 0.233 306 D C 0.036 176.515 176.300 0.299 0.000 1.149 306 D CA 1.327 55.497 54.000 0.284 0.000 0.682 306 D CB -1.717 39.303 40.800 0.366 0.000 1.068 306 D HN 0.868 nan 8.370 nan 0.000 0.429 307 H N -0.587 118.573 119.070 0.150 0.000 3.140 307 H HA 0.083 4.637 4.556 -0.003 0.000 0.316 307 H C -1.424 174.034 175.328 0.216 0.000 0.986 307 H CA -0.023 56.104 56.048 0.131 0.000 1.397 307 H CB 1.014 30.830 29.762 0.090 0.000 1.377 307 H HN 0.043 nan 8.280 nan 0.000 0.585 308 P HA -0.039 nan 4.420 nan 0.000 0.257 308 P C 0.993 178.133 177.300 -0.266 0.000 1.281 308 P CA 0.112 62.810 63.100 -0.669 0.000 0.826 308 P CB 0.324 31.552 31.700 -0.786 0.000 1.237 309 V N 0.371 120.278 119.914 -0.011 0.000 2.287 309 V HA -0.155 3.963 4.120 -0.003 0.000 0.248 309 V C 1.540 177.660 176.094 0.043 0.000 1.053 309 V CA 1.645 63.979 62.300 0.056 0.000 1.027 309 V CB -0.532 31.380 31.823 0.148 0.000 0.646 309 V HN 0.078 nan 8.190 nan 0.000 0.447 310 I N 0.536 121.148 120.570 0.071 0.000 2.436 310 I HA 0.363 4.531 4.170 -0.003 0.000 0.289 310 I C -2.660 173.529 176.117 0.121 0.000 1.010 310 I CA -2.265 59.100 61.300 0.110 0.000 1.098 310 I CB 2.040 40.124 38.000 0.140 0.000 1.266 310 I HN 0.040 nan 8.210 nan 0.000 0.434 311 P HA -0.009 nan 4.420 nan 0.000 0.266 311 P C 0.511 177.932 177.300 0.202 0.000 1.195 311 P CA -0.305 62.890 63.100 0.158 0.000 0.768 311 P CB 0.757 32.489 31.700 0.053 0.000 0.838 312 L N 4.189 125.612 121.223 0.333 0.000 2.131 312 L HA -0.182 4.156 4.340 -0.003 0.000 0.210 312 L C 2.092 178.946 176.870 -0.027 0.000 1.092 312 L CA 1.713 56.620 54.840 0.111 0.000 0.759 312 L CB -1.333 40.704 42.059 -0.037 0.000 0.903 312 L HN 0.493 nan 8.230 nan 0.000 0.435 313 E N -1.570 118.496 120.200 -0.224 0.000 2.219 313 E HA -0.283 4.065 4.350 -0.003 0.000 0.198 313 E C 1.026 177.442 176.600 -0.307 0.000 0.998 313 E CA 1.509 57.676 56.400 -0.388 0.000 0.818 313 E CB -0.585 28.707 29.700 -0.679 0.000 0.741 313 E HN 0.472 nan 8.360 nan 0.000 0.477 314 F N 0.448 120.445 119.950 0.078 0.000 2.668 314 F HA 0.496 5.021 4.527 -0.003 0.000 0.297 314 F C 1.945 177.776 175.800 0.052 0.000 1.124 314 F CA -0.449 57.591 58.000 0.066 0.000 1.353 314 F CB 0.065 39.093 39.000 0.046 0.000 0.992 314 F HN 0.062 nan 8.300 nan 0.000 0.524 315 A N 0.456 123.378 122.820 0.170 0.000 1.917 315 A HA -0.273 4.045 4.320 -0.003 0.000 0.219 315 A C 2.425 180.019 177.584 0.017 0.000 1.182 315 A CA 2.705 54.793 52.037 0.084 0.000 0.633 315 A CB -1.240 17.797 19.000 0.062 0.000 0.819 315 A HN 0.426 nan 8.150 nan 0.000 0.448 316 T N -2.779 111.810 114.554 0.059 0.000 2.904 316 T HA -0.049 4.299 4.350 -0.003 0.000 0.267 316 T C 1.666 176.394 174.700 0.046 0.000 1.059 316 T CA 1.301 63.432 62.100 0.052 0.000 1.137 316 T CB -0.666 68.258 68.868 0.094 0.000 0.879 316 T HN 0.093 nan 8.240 nan 0.000 0.467 317 V N 1.964 121.937 119.914 0.098 0.000 2.295 317 V HA -0.211 3.907 4.120 -0.003 0.000 0.246 317 V C 2.962 179.033 176.094 -0.039 0.000 1.049 317 V CA 2.177 64.501 62.300 0.041 0.000 1.024 317 V CB -0.965 30.902 31.823 0.073 0.000 0.648 317 V HN 0.561 nan 8.190 nan 0.000 0.447 318 Q N 0.142 119.936 119.800 -0.009 0.000 2.061 318 Q HA -0.226 4.112 4.340 -0.003 0.000 0.204 318 Q C 2.234 178.158 176.000 -0.128 0.000 0.984 318 Q CA 2.208 57.986 55.803 -0.042 0.000 0.846 318 Q CB -0.331 28.408 28.738 0.002 0.000 0.902 318 Q HN 0.605 nan 8.270 nan 0.000 0.421 319 A N 0.951 123.654 122.820 -0.194 0.000 1.858 319 A HA -0.142 4.176 4.320 -0.003 0.000 0.216 319 A C 2.364 179.559 177.584 -0.649 0.000 1.190 319 A CA 1.901 53.721 52.037 -0.362 0.000 0.617 319 A CB -1.255 17.546 19.000 -0.332 0.000 0.827 319 A HN 0.600 nan 8.150 nan 0.000 0.443 320 A N -1.047 121.295 122.820 -0.796 0.000 1.940 320 A HA -0.133 4.185 4.320 -0.003 0.000 0.219 320 A C 2.266 179.638 177.584 -0.353 0.000 1.176 320 A CA 2.401 53.991 52.037 -0.746 0.000 0.631 320 A CB -1.370 17.401 19.000 -0.382 0.000 0.814 320 A HN 0.455 nan 8.150 nan 0.000 0.446 321 T N 0.437 114.867 114.554 -0.208 0.000 2.833 321 T HA 0.199 4.547 4.350 -0.003 0.000 0.269 321 T C 1.301 176.009 174.700 0.013 0.000 1.054 321 T CA 0.727 62.783 62.100 -0.072 0.000 1.135 321 T CB -0.568 68.293 68.868 -0.010 0.000 0.869 321 T HN 0.690 nan 8.240 nan 0.000 0.466 325 Y N 0.189 120.444 120.300 -0.075 0.000 2.672 325 Y HA 0.357 4.905 4.550 -0.003 0.000 0.272 325 Y C 1.229 177.088 175.900 -0.068 0.000 1.055 325 Y CA 0.212 58.269 58.100 -0.073 0.000 1.151 325 Y CB 1.610 40.021 38.460 -0.082 0.000 1.190 325 Y HN 0.261 nan 8.280 nan 0.000 0.574 326 G N 0.277 109.075 108.800 -0.002 0.000 2.179 326 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.260 326 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.260 326 G C 0.359 175.261 174.900 0.002 0.000 0.977 326 G CA -0.025 45.072 45.100 -0.005 0.000 0.641 326 G HN 0.704 nan 8.290 nan 0.000 0.533 327 A N 0.033 122.857 122.820 0.005 0.000 2.354 327 A HA 0.688 5.007 4.320 -0.003 0.000 0.269 327 A C 0.434 178.018 177.584 -0.000 0.000 1.109 327 A CA -0.107 51.931 52.037 0.003 0.000 0.800 327 A CB 0.652 19.648 19.000 -0.007 0.000 1.045 327 A HN 0.174 nan 8.150 nan 0.000 0.489 328 K N 1.214 121.629 120.400 0.026 0.000 2.110 328 K HA 0.170 4.488 4.320 -0.003 0.000 0.263 328 K C 1.086 177.747 176.600 0.101 0.000 0.975 328 K CA -0.520 55.797 56.287 0.050 0.000 0.895 328 K CB 1.440 33.975 32.500 0.058 0.000 1.060 328 K HN 0.934 nan 8.250 nan 0.000 0.448 329 E N 2.474 122.758 120.200 0.140 0.000 2.108 329 E HA -0.291 4.057 4.350 -0.003 0.000 0.203 329 E C 0.808 177.607 176.600 0.332 0.000 1.022 329 E CA 1.853 58.427 56.400 0.290 0.000 0.823 329 E CB 0.260 30.113 29.700 0.254 0.000 0.744 329 E HN 0.572 nan 8.360 nan 0.000 0.456 330 E N -0.002 120.341 120.200 0.239 0.000 2.077 330 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 330 E C 1.959 178.678 176.600 0.198 0.000 0.989 330 E CA 1.325 57.860 56.400 0.225 0.000 0.800 330 E CB -0.025 29.773 29.700 0.163 0.000 0.746 330 E HN 0.356 nan 8.360 nan 0.000 0.452 331 D N 0.677 121.171 120.400 0.156 0.000 2.097 331 D HA -0.130 4.508 4.640 -0.003 0.000 0.197 331 D C 2.154 178.539 176.300 0.142 0.000 0.984 331 D CA 0.758 54.833 54.000 0.124 0.000 0.826 331 D CB -0.245 40.605 40.800 0.084 0.000 0.973 331 D HN 0.150 nan 8.370 nan 0.000 0.460 332 L N 0.474 121.799 121.223 0.169 0.000 2.042 332 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 332 L C 2.621 179.665 176.870 0.289 0.000 1.076 332 L CA 0.729 55.673 54.840 0.173 0.000 0.749 332 L CB -0.393 41.714 42.059 0.080 0.000 0.893 332 L HN 0.041 nan 8.230 nan 0.000 0.432 333 L N -0.473 120.970 121.223 0.367 0.000 2.046 333 L HA -0.245 4.093 4.340 -0.003 0.000 0.208 333 L C 2.638 179.651 176.870 0.239 0.000 1.077 333 L CA 1.453 56.461 54.840 0.280 0.000 0.747 333 L CB -0.484 41.749 42.059 0.290 0.000 0.896 333 L HN 0.207 nan 8.230 nan 0.000 0.432 334 K N 0.417 120.938 120.400 0.202 0.000 2.103 334 K HA -0.167 4.151 4.320 -0.003 0.000 0.207 334 K C 1.929 178.608 176.600 0.132 0.000 1.048 334 K CA 1.660 58.043 56.287 0.159 0.000 0.930 334 K CB -0.269 32.308 32.500 0.128 0.000 0.716 334 K HN 0.453 nan 8.250 nan 0.000 0.444 335 I N -1.645 118.992 120.570 0.112 0.000 3.291 335 I HA -0.062 4.106 4.170 -0.003 0.000 0.279 335 I C 1.081 177.241 176.117 0.073 0.000 1.294 335 I CA 0.972 62.319 61.300 0.078 0.000 1.428 335 I CB -0.058 37.973 38.000 0.052 0.000 1.070 335 I HN 0.010 nan 8.210 nan 0.000 0.478 336 L N 0.876 122.155 121.223 0.094 0.000 2.640 336 L HA 0.200 4.538 4.340 -0.003 0.000 0.230 336 L C 1.660 178.688 176.870 0.264 0.000 1.123 336 L CA 0.556 55.454 54.840 0.097 0.000 0.900 336 L CB -0.002 41.964 42.059 -0.156 0.000 1.146 336 L HN 0.461 nan 8.230 nan 0.000 0.484 337 T N -5.418 109.277 114.554 0.236 0.000 3.216 337 T HA 0.025 4.373 4.350 -0.003 0.000 0.167 337 T C 1.263 176.049 174.700 0.143 0.000 0.905 337 T CA 0.510 62.749 62.100 0.232 0.000 1.042 337 T CB -0.192 68.839 68.868 0.272 0.000 1.787 337 T HN -0.225 nan 8.240 nan 0.000 0.355 338 V N 2.773 122.763 119.914 0.128 0.000 2.407 338 V HA -0.122 3.996 4.120 -0.003 0.000 0.248 338 V C 2.213 178.352 176.094 0.075 0.000 1.055 338 V CA 2.499 64.854 62.300 0.091 0.000 1.049 338 V CB -1.277 30.596 31.823 0.084 0.000 0.662 338 V HN 0.522 nan 8.190 nan 0.000 0.455 339 N N 0.802 119.550 118.700 0.080 0.000 2.058 339 N HA -0.069 4.669 4.740 -0.003 0.000 0.191 339 N C -0.617 174.926 175.510 0.056 0.000 1.037 339 N CA 2.161 55.249 53.050 0.063 0.000 0.848 339 N CB -1.850 36.675 38.487 0.063 0.000 1.021 339 N HN 0.443 nan 8.380 nan 0.000 0.422 340 P HA -0.095 nan 4.420 nan 0.000 0.216 340 P C 0.973 178.299 177.300 0.043 0.000 1.150 340 P CA 1.620 64.751 63.100 0.052 0.000 0.837 340 P CB -0.073 31.664 31.700 0.062 0.000 0.786 341 A N 0.530 123.379 122.820 0.049 0.000 1.883 341 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 341 A C 2.422 180.025 177.584 0.031 0.000 1.186 341 A CA 2.279 54.338 52.037 0.036 0.000 0.624 341 A CB -1.351 17.674 19.000 0.042 0.000 0.822 341 A HN 0.143 nan 8.150 nan 0.000 0.444 342 K N -0.549 119.873 120.400 0.037 0.000 2.026 342 K HA -0.071 4.247 4.320 -0.003 0.000 0.208 342 K C 1.830 178.448 176.600 0.030 0.000 1.048 342 K CA 1.575 57.881 56.287 0.032 0.000 0.929 342 K CB -0.313 32.209 32.500 0.036 0.000 0.713 342 K HN 0.497 nan 8.250 nan 0.000 0.439 343 I N 1.080 121.669 120.570 0.032 0.000 2.286 343 I HA -0.277 3.891 4.170 -0.003 0.000 0.248 343 I C 1.752 177.886 176.117 0.028 0.000 1.115 343 I CA 1.097 62.415 61.300 0.031 0.000 1.392 343 I CB -0.048 37.971 38.000 0.032 0.000 1.065 343 I HN 0.189 nan 8.210 nan 0.000 0.418 344 L N 0.348 121.584 121.223 0.023 0.000 2.610 344 L HA 0.115 4.453 4.340 -0.003 0.000 0.232 344 L C 1.488 178.366 176.870 0.012 0.000 1.149 344 L CA 0.501 55.349 54.840 0.014 0.000 0.872 344 L CB -0.648 41.413 42.059 0.002 0.000 0.992 344 L HN 0.489 nan 8.230 nan 0.000 0.447 345 G N 0.779 109.589 108.800 0.017 0.000 2.198 345 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.260 345 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.260 345 G C 0.396 175.303 174.900 0.012 0.000 1.025 345 G CA 0.222 45.332 45.100 0.016 0.000 0.769 345 G HN 0.385 nan 8.290 nan 0.000 0.507 346 L N 0.334 121.564 121.223 0.011 0.000 3.168 346 L HA 0.243 4.581 4.340 -0.003 0.000 0.277 346 L C 2.075 178.953 176.870 0.014 0.000 1.245 346 L CA 0.326 55.170 54.840 0.007 0.000 1.035 346 L CB 0.330 42.387 42.059 -0.003 0.000 1.399 346 L HN 0.380 nan 8.230 nan 0.000 0.580 347 E N 0.803 121.014 120.200 0.020 0.000 2.409 347 E HA -0.219 4.129 4.350 -0.003 0.000 0.198 347 E C 0.769 177.383 176.600 0.023 0.000 1.024 347 E CA 1.248 57.663 56.400 0.025 0.000 0.861 347 E CB 0.008 29.726 29.700 0.030 0.000 0.788 347 E HN 0.635 nan 8.360 nan 0.000 0.521 348 D N 0.703 121.114 120.400 0.018 0.000 2.317 348 D HA -0.102 4.536 4.640 -0.003 0.000 0.211 348 D C 1.700 178.008 176.300 0.014 0.000 0.966 348 D CA 0.286 54.295 54.000 0.016 0.000 0.876 348 D CB -0.095 40.713 40.800 0.013 0.000 0.927 348 D HN 0.218 nan 8.370 nan 0.000 0.519 349 R N -0.114 120.393 120.500 0.013 0.000 2.243 349 R HA 0.328 4.666 4.340 -0.003 0.000 0.193 349 R C 1.181 177.487 176.300 0.011 0.000 0.933 349 R CA 0.164 56.270 56.100 0.010 0.000 1.105 349 R CB 0.954 31.256 30.300 0.003 0.000 1.169 349 R HN 0.235 nan 8.270 nan 0.000 0.599 350 I N -4.554 116.024 120.570 0.013 0.000 3.206 350 I HA 0.689 4.857 4.170 -0.003 0.000 0.313 350 I C 0.374 176.510 176.117 0.031 0.000 1.103 350 I CA -0.556 60.754 61.300 0.015 0.000 0.985 350 I CB 2.253 40.255 38.000 0.002 0.000 1.240 350 I HN 0.274 nan 8.210 nan 0.000 0.464 351 G N 1.769 110.594 108.800 0.042 0.000 2.157 351 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.239 351 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.239 351 G C 0.031 174.977 174.900 0.077 0.000 0.982 351 G CA 0.269 45.411 45.100 0.071 0.000 0.650 351 G HN 1.731 nan 8.290 nan 0.000 0.527 352 S N -1.400 114.333 115.700 0.055 0.000 2.595 352 S HA 0.676 5.144 4.470 -0.003 0.000 0.270 352 S C -0.829 173.790 174.600 0.033 0.000 1.145 352 S CA -0.725 57.507 58.200 0.053 0.000 0.825 352 S CB 1.306 64.540 63.200 0.056 0.000 1.107 352 S HN 0.844 nan 8.310 nan 0.000 0.461 353 I N 1.646 122.231 120.570 0.026 0.000 2.313 353 I HA 0.468 4.636 4.170 -0.003 0.000 0.286 353 I C -0.126 176.013 176.117 0.037 0.000 1.091 353 I CA -0.056 61.254 61.300 0.017 0.000 1.216 353 I CB 0.340 38.333 38.000 -0.011 0.000 1.434 353 I HN 0.620 nan 8.210 nan 0.000 0.487 354 E N 6.120 126.340 120.200 0.033 0.000 2.369 354 E HA 0.460 4.808 4.350 -0.003 0.000 0.270 354 E C -2.639 173.978 176.600 0.028 0.000 0.909 354 E CA -2.246 54.174 56.400 0.034 0.000 0.775 354 E CB 2.126 31.844 29.700 0.029 0.000 1.270 354 E HN 0.153 nan 8.360 nan 0.000 0.445 355 P HA 0.024 nan 4.420 nan 0.000 0.264 355 P C 0.543 177.853 177.300 0.017 0.000 1.193 355 P CA 0.967 64.079 63.100 0.020 0.000 0.763 355 P CB 0.431 32.140 31.700 0.014 0.000 0.810 356 G N 1.630 110.440 108.800 0.017 0.000 2.217 356 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.246 356 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.246 356 G C 0.130 175.040 174.900 0.017 0.000 0.990 356 G CA -0.237 44.872 45.100 0.015 0.000 0.627 356 G HN 0.514 nan 8.290 nan 0.000 0.522 357 K N 1.401 121.813 120.400 0.019 0.000 2.154 357 K HA 0.359 4.677 4.320 -0.003 0.000 0.264 357 K C -0.205 176.407 176.600 0.020 0.000 1.008 357 K CA -0.725 55.573 56.287 0.019 0.000 0.937 357 K CB 0.675 33.188 32.500 0.021 0.000 1.002 357 K HN 0.157 nan 8.250 nan 0.000 0.469 358 D N 1.024 121.435 120.400 0.018 0.000 2.506 358 D HA -0.033 4.605 4.640 -0.003 0.000 0.234 358 D C 0.099 176.414 176.300 0.026 0.000 1.143 358 D CA 0.384 54.396 54.000 0.021 0.000 0.871 358 D CB 0.430 41.239 40.800 0.015 0.000 1.190 358 D HN 0.483 nan 8.370 nan 0.000 0.459 359 A N 2.849 125.692 122.820 0.037 0.000 3.063 359 A HA 0.116 4.435 4.320 -0.003 0.000 0.263 359 A C -0.496 177.123 177.584 0.059 0.000 1.736 359 A CA -0.464 51.599 52.037 0.043 0.000 1.408 359 A CB -0.278 18.757 19.000 0.058 0.000 1.108 359 A HN 0.238 nan 8.150 nan 0.000 0.621 360 D N 1.518 121.940 120.400 0.036 0.000 2.412 360 D HA 0.543 5.181 4.640 -0.003 0.000 0.224 360 D C -0.447 175.860 176.300 0.011 0.000 1.093 360 D CA 0.408 54.431 54.000 0.038 0.000 0.850 360 D CB 1.112 41.920 40.800 0.013 0.000 1.046 360 D HN 0.367 nan 8.370 nan 0.000 0.507 361 L N 1.297 122.540 121.223 0.033 0.000 2.422 361 L HA 0.580 4.918 4.340 -0.003 0.000 0.264 361 L C -0.769 176.108 176.870 0.012 0.000 0.984 361 L CA -1.124 53.697 54.840 -0.031 0.000 0.819 361 L CB 2.557 44.507 42.059 -0.182 0.000 1.330 361 L HN -0.056 nan 8.230 nan 0.000 0.410 362 V N 2.854 122.760 119.914 -0.013 0.000 2.531 362 V HA 0.384 4.502 4.120 -0.003 0.000 0.301 362 V C -0.214 175.896 176.094 0.027 0.000 1.034 362 V CA -0.725 61.551 62.300 -0.039 0.000 0.865 362 V CB 2.331 34.076 31.823 -0.129 0.000 0.995 362 V HN 0.414 nan 8.190 nan 0.000 0.424 363 V N 4.138 124.035 119.914 -0.028 0.000 2.368 363 V HA 0.343 4.461 4.120 -0.003 0.000 0.266 363 V C -0.581 175.510 176.094 -0.005 0.000 1.045 363 V CA -0.416 61.917 62.300 0.055 0.000 0.899 363 V CB 0.488 32.359 31.823 0.081 0.000 1.006 363 V HN 0.851 nan 8.190 nan 0.000 0.470 364 W N 2.362 123.731 121.300 0.114 0.000 2.570 364 W HA 0.438 5.096 4.660 -0.004 0.000 0.337 364 W C 1.503 178.106 176.519 0.140 0.000 1.067 364 W CA -0.410 56.979 57.345 0.073 0.000 1.229 364 W CB 1.787 31.230 29.460 -0.029 0.000 1.355 364 W HN 0.612 nan 8.180 nan 0.000 0.555 365 S N 0.555 116.454 115.700 0.332 0.000 2.527 365 S HA 0.400 4.868 4.470 -0.003 0.000 0.222 365 S C 0.617 175.351 174.600 0.223 0.000 0.985 365 S CA 0.520 58.873 58.200 0.255 0.000 0.921 365 S CB -0.072 63.231 63.200 0.172 0.000 0.772 365 S HN 0.634 nan 8.310 nan 0.000 0.529 366 G N -0.276 108.550 108.800 0.044 0.000 2.634 366 G HA2 0.353 4.311 3.960 -0.003 0.000 0.309 366 G HA3 0.353 4.311 3.960 -0.003 0.000 0.309 366 G C -1.650 172.707 174.900 -0.905 0.000 1.299 366 G CA -0.830 43.980 45.100 -0.484 0.000 0.798 366 G HN 0.238 nan 8.290 nan 0.000 0.490 367 H N 0.935 119.357 119.070 -1.080 0.000 2.964 367 H HA 0.163 4.717 4.556 -0.003 0.000 0.328 367 H C -1.490 173.367 175.328 -0.785 0.000 1.030 367 H CA -0.747 54.775 56.048 -0.878 0.000 1.445 367 H CB 1.964 31.400 29.762 -0.544 0.000 1.449 367 H HN -0.014 nan 8.280 nan 0.000 0.581 368 P HA -0.112 nan 4.420 nan 0.000 0.222 368 P C 0.695 177.681 177.300 -0.522 0.000 1.147 368 P CA 0.934 63.108 63.100 -1.543 0.000 0.790 368 P CB 0.048 30.318 31.700 -2.384 0.000 0.780 369 F N -1.205 118.672 119.950 -0.122 0.000 2.797 369 F HA 0.162 4.688 4.527 -0.003 0.000 0.302 369 F C 1.208 176.941 175.800 -0.112 0.000 1.130 369 F CA -0.680 57.259 58.000 -0.102 0.000 1.387 369 F CB -0.957 37.991 39.000 -0.087 0.000 1.107 369 F HN -0.030 nan 8.300 nan 0.000 0.577 373 S N 2.093 117.855 115.700 0.102 0.000 2.549 373 S HA 0.311 4.779 4.470 -0.003 0.000 0.279 373 S C 0.161 174.940 174.600 0.299 0.000 1.321 373 S CA -0.609 57.696 58.200 0.174 0.000 1.054 373 S CB 1.251 64.522 63.200 0.118 0.000 0.899 373 S HN 0.210 nan 8.310 nan 0.000 0.497 374 V N 0.578 120.647 119.914 0.257 0.000 3.019 374 V HA 0.720 4.838 4.120 -0.003 0.000 0.317 374 V C -0.225 175.831 176.094 -0.064 0.000 1.094 374 V CA -1.009 61.375 62.300 0.140 0.000 1.000 374 V CB 1.511 33.384 31.823 0.082 0.000 1.060 374 V HN 0.501 nan 8.190 nan 0.000 0.443 375 V N 2.488 122.163 119.914 -0.400 0.000 2.488 375 V HA 0.313 4.431 4.120 -0.003 0.000 0.277 375 V C 1.002 177.021 176.094 -0.125 0.000 1.046 375 V CA 0.237 62.165 62.300 -0.620 0.000 0.986 375 V CB 0.655 31.995 31.823 -0.805 0.000 0.989 375 V HN 1.091 nan 8.190 nan 0.000 0.475 376 E N 4.049 124.196 120.200 -0.088 0.000 2.162 376 E HA 0.227 4.575 4.350 -0.003 0.000 0.193 376 E C 0.376 176.985 176.600 0.015 0.000 0.953 376 E CA 0.296 56.700 56.400 0.008 0.000 0.849 376 E CB 0.620 30.339 29.700 0.032 0.000 0.810 376 E HN 0.525 nan 8.360 nan 0.000 0.470 377 R N 0.375 120.892 120.500 0.029 0.000 2.643 377 R HA 0.494 4.832 4.340 -0.003 0.000 0.269 377 R C -1.566 174.748 176.300 0.024 0.000 1.037 377 R CA -0.490 55.623 56.100 0.021 0.000 0.894 377 R CB 2.762 33.094 30.300 0.053 0.000 1.238 377 R HN -0.149 nan 8.270 nan 0.000 0.459 378 V N 2.945 122.849 119.914 -0.016 0.000 2.638 378 V HA 0.464 4.583 4.120 -0.003 0.000 0.306 378 V C -1.416 174.589 176.094 -0.149 0.000 1.052 378 V CA -0.828 61.461 62.300 -0.020 0.000 0.885 378 V CB 1.776 33.598 31.823 -0.001 0.000 0.999 378 V HN 0.593 nan 8.190 nan 0.000 0.424 379 Y N 4.401 124.716 120.300 0.025 0.000 2.393 379 Y HA 0.717 5.265 4.550 -0.002 0.000 0.341 379 Y C 0.035 175.953 175.900 0.031 0.000 0.988 379 Y CA -0.790 57.341 58.100 0.052 0.000 1.078 379 Y CB 1.910 40.419 38.460 0.082 0.000 1.203 379 Y HN 0.431 nan 8.280 nan 0.000 0.453 380 I N 3.302 123.978 120.570 0.176 0.000 2.466 380 I HA 0.226 4.394 4.170 -0.003 0.000 0.289 380 I C -0.818 175.369 176.117 0.117 0.000 1.026 380 I CA -0.731 60.636 61.300 0.112 0.000 1.078 380 I CB 1.725 39.768 38.000 0.072 0.000 1.249 380 I HN 0.699 nan 8.210 nan 0.000 0.429 381 D N 5.074 125.529 120.400 0.091 0.000 2.751 381 D HA -0.202 4.436 4.640 -0.003 0.000 0.233 381 D C 1.118 177.485 176.300 0.112 0.000 1.149 381 D CA 1.539 55.587 54.000 0.080 0.000 0.682 381 D CB -1.082 39.752 40.800 0.058 0.000 1.068 381 D HN 1.163 nan 8.370 nan 0.000 0.429 382 G N -1.953 106.943 108.800 0.160 0.000 2.155 382 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.257 382 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.257 382 G C 0.308 175.396 174.900 0.313 0.000 0.983 382 G CA 0.435 45.650 45.100 0.191 0.000 0.676 382 G HN 0.635 nan 8.290 nan 0.000 0.528 383 V N 0.235 120.337 119.914 0.313 0.000 2.495 383 V HA 0.484 4.603 4.120 -0.003 0.000 0.298 383 V C 0.487 176.680 176.094 0.165 0.000 1.031 383 V CA -0.786 61.664 62.300 0.250 0.000 0.871 383 V CB 1.884 33.782 31.823 0.125 0.000 0.988 383 V HN 0.442 nan 8.190 nan 0.000 0.432 384 E N 2.991 123.184 120.200 -0.011 0.000 2.328 384 E HA 0.152 4.500 4.350 -0.003 0.000 0.265 384 E C 0.626 177.121 176.600 -0.175 0.000 1.057 384 E CA -0.034 56.119 56.400 -0.413 0.000 0.916 384 E CB 1.079 30.517 29.700 -0.438 0.000 0.993 384 E HN 0.673 nan 8.360 nan 0.000 0.446 385 V N 2.813 122.646 119.914 -0.136 0.000 3.635 385 V HA 0.386 4.504 4.120 -0.003 0.000 0.266 385 V C -0.053 176.075 176.094 0.056 0.000 1.316 385 V CA -0.205 62.089 62.300 -0.009 0.000 1.060 385 V CB -0.217 31.636 31.823 0.050 0.000 0.820 385 V HN 0.509 nan 8.190 nan 0.000 0.447 386 F N 1.238 121.085 119.950 -0.171 0.000 2.596 386 F HA 0.791 5.316 4.527 -0.003 0.000 0.311 386 F C -0.742 174.952 175.800 -0.177 0.000 1.116 386 F CA -1.063 56.846 58.000 -0.151 0.000 0.957 386 F CB 1.735 40.650 39.000 -0.141 0.000 1.250 386 F HN 0.052 nan 8.300 nan 0.000 0.444 387 R N 5.670 125.592 120.500 -0.963 0.000 2.564 387 R HA 0.445 4.783 4.340 -0.003 0.000 0.284 387 R C -0.691 175.031 176.300 -0.963 0.000 1.031 387 R CA -0.853 54.800 56.100 -0.745 0.000 0.904 387 R CB 1.859 31.934 30.300 -0.374 0.000 1.199 387 R HN 0.986 nan 8.270 nan 0.000 0.443 388 R N 0.000 120.112 120.500 -0.646 0.000 2.786 388 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 388 R CA 0.000 55.874 56.100 -0.377 0.000 0.921 388 R CB 0.000 30.238 30.300 -0.103 0.000 0.687 388 R HN 0.000 nan 8.270 nan 0.000 0.535