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 1yqw_1_Q DATA FIRST_RESID 6 DATA SEQUENCE PTPQSTFTGP IVVDPITRIE GHLRIMVEVE NGKVKDAWSS SQLFRGLEII DATA SEQUENCE LKGRDPRDAQ HFTQRACGVC TYVHALASSR CVDDAVKVSI PANARMMRNL DATA SEQUENCE VMASQYLHDH LVHFYHLHAL DWVDVTAALK ADPNKAAKLA ASIAPARPGN DATA SEQUENCE SAKALKAVQD KLKAFVESGQ LGIFTNAYFL GGHKAYYLPP EVNLIATAHY DATA SEQUENCE LEALHMQVKA ASAMAILGGK NPHTQFTVVG GCSNYQGLTK DPLANYLALS DATA SEQUENCE KEVcQFVNEC YIPDLLAVAG FYKDWGGIGG TSNYLAFGEF ATDDSSPSKH DATA SEQUENCE LATSQFPSGV ITGRDLGKVD NVDLGAIYED VKYSWYAPGG DGKHPYDGVT DATA SEQUENCE DPKYTKLDDK DHYSWMKAPR YKGKAMEVGP LARTFIAYAK GQPDFKKVVD DATA SEQUENCE MVLGKLSVPA TALHSTLGRT AARGIETAIV cANMEKWIKE MADSGAKDNT DATA SEQUENCE LCAKWEMPEE SKGVGLADAP RGALSHWIRI KGKKIDNFQL VVPATWNLGP DATA SEQUENCE RGAQGDKSPV EEALIGTPIA DPKRPVEILR TVHAFDPCIA CGVH 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 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.322 177.300 0.037 0.000 1.155 6 P CA 0.000 63.106 63.100 0.011 0.000 0.800 6 P CB 0.000 31.712 31.700 0.021 0.000 0.726 7 T N 2.372 116.972 114.554 0.077 0.000 2.817 7 T HA 0.352 4.757 4.350 0.091 0.000 0.295 7 T C -2.262 172.534 174.700 0.160 0.000 0.958 7 T CA -0.123 62.075 62.100 0.162 0.000 1.157 7 T CB -0.463 68.483 68.868 0.131 0.000 0.898 7 T HN 0.202 nan 8.240 nan 0.000 0.536 8 P HA 0.122 nan 4.420 nan 0.000 0.262 8 P C -0.470 176.931 177.300 0.169 0.000 1.182 8 P CA 0.019 63.236 63.100 0.195 0.000 0.761 8 P CB 0.386 32.250 31.700 0.274 0.000 0.795 9 Q N 1.845 121.717 119.800 0.121 0.000 2.281 9 Q HA 0.402 4.796 4.340 0.091 0.000 0.263 9 Q C -0.642 175.412 176.000 0.091 0.000 0.989 9 Q CA -0.567 55.298 55.803 0.105 0.000 0.852 9 Q CB 1.486 30.273 28.738 0.082 0.000 1.337 9 Q HN 0.552 nan 8.270 nan 0.000 0.418 10 S N 1.263 117.023 115.700 0.099 0.000 2.652 10 S HA 0.293 4.817 4.470 0.091 0.000 0.267 10 S C 0.879 175.544 174.600 0.108 0.000 1.201 10 S CA 0.347 58.607 58.200 0.099 0.000 0.996 10 S CB 0.993 64.259 63.200 0.109 0.000 1.054 10 S HN 0.784 nan 8.310 nan 0.000 0.561 11 T N -2.474 112.148 114.554 0.114 0.000 3.105 11 T HA 0.261 4.665 4.350 0.091 0.000 0.253 11 T C 0.045 174.811 174.700 0.109 0.000 1.047 11 T CA -0.568 61.585 62.100 0.089 0.000 0.944 11 T CB -0.901 68.002 68.868 0.058 0.000 1.016 11 T HN 0.491 nan 8.240 nan 0.000 0.544 12 F N 3.205 123.166 119.950 0.017 0.000 2.608 12 F HA 0.337 4.918 4.527 0.090 0.000 0.380 12 F C -0.155 175.657 175.800 0.019 0.000 1.083 12 F CA 0.551 58.561 58.000 0.017 0.000 1.266 12 F CB 0.456 39.466 39.000 0.018 0.000 1.076 12 F HN 0.008 nan 8.300 nan 0.000 0.574 13 T N 5.130 119.180 114.554 -0.839 0.000 2.840 13 T HA 0.705 5.109 4.350 0.091 0.000 0.287 13 T C -0.131 173.976 174.700 -0.989 0.000 0.991 13 T CA -0.106 61.586 62.100 -0.679 0.000 0.964 13 T CB 1.050 69.733 68.868 -0.308 0.000 0.954 13 T HN 1.123 nan 8.240 nan 0.000 0.438 14 G N 4.293 112.671 108.800 -0.704 0.000 2.359 14 G HA2 0.365 4.380 3.960 0.091 0.000 0.293 14 G HA3 0.365 4.380 3.960 0.091 0.000 0.293 14 G C -3.457 171.457 174.900 0.024 0.000 1.300 14 G CA -0.936 43.947 45.100 -0.361 0.000 0.888 14 G HN 0.494 nan 8.290 nan 0.000 0.541 15 P HA 0.658 nan 4.420 nan 0.000 0.282 15 P C -0.672 176.793 177.300 0.275 0.000 1.249 15 P CA -0.300 62.912 63.100 0.186 0.000 0.806 15 P CB 1.561 33.316 31.700 0.091 0.000 0.984 16 I N 1.537 122.232 120.570 0.209 0.000 2.533 16 I HA 0.338 4.562 4.170 0.091 0.000 0.290 16 I C -0.521 175.664 176.117 0.114 0.000 1.056 16 I CA -1.129 60.254 61.300 0.139 0.000 1.057 16 I CB 2.560 40.622 38.000 0.104 0.000 1.240 16 I HN -0.016 nan 8.210 nan 0.000 0.423 17 V N 6.655 126.622 119.914 0.089 0.000 2.495 17 V HA 0.456 4.631 4.120 0.091 0.000 0.298 17 V C -0.385 175.767 176.094 0.095 0.000 1.031 17 V CA -0.672 61.682 62.300 0.090 0.000 0.871 17 V CB 2.318 34.185 31.823 0.074 0.000 0.988 17 V HN 0.398 nan 8.190 nan 0.000 0.432 18 V N 3.712 123.692 119.914 0.109 0.000 2.349 18 V HA 0.602 4.777 4.120 0.091 0.000 0.284 18 V C -0.940 175.225 176.094 0.119 0.000 1.014 18 V CA -0.293 62.077 62.300 0.117 0.000 0.826 18 V CB 1.488 33.384 31.823 0.122 0.000 1.009 18 V HN 0.940 nan 8.190 nan 0.000 0.431 19 D N 5.550 126.020 120.400 0.116 0.000 2.591 19 D HA 0.443 5.137 4.640 0.091 0.000 0.222 19 D C -2.471 173.896 176.300 0.112 0.000 1.360 19 D CA -0.668 53.407 54.000 0.125 0.000 0.967 19 D CB 2.621 43.499 40.800 0.131 0.000 1.456 19 D HN 0.426 nan 8.370 nan 0.000 0.588 20 P HA 0.416 nan 4.420 nan 0.000 0.282 20 P C -0.112 177.255 177.300 0.112 0.000 1.249 20 P CA -0.645 62.535 63.100 0.133 0.000 0.806 20 P CB 1.150 32.936 31.700 0.143 0.000 0.984 21 I N 3.095 123.736 120.570 0.119 0.000 2.494 21 I HA 0.029 4.254 4.170 0.091 0.000 0.289 21 I C 1.379 177.571 176.117 0.124 0.000 1.106 21 I CA 0.352 61.713 61.300 0.102 0.000 1.369 21 I CB -0.025 38.028 38.000 0.089 0.000 1.410 21 I HN 0.508 nan 8.210 nan 0.000 0.523 22 T N 3.582 118.211 114.554 0.125 0.000 2.862 22 T HA 0.442 4.846 4.350 0.091 0.000 0.276 22 T C 0.764 175.586 174.700 0.202 0.000 0.974 22 T CA -0.782 61.388 62.100 0.116 0.000 0.966 22 T CB 0.968 69.867 68.868 0.052 0.000 1.072 22 T HN 0.616 nan 8.240 nan 0.000 0.538 23 R N -0.174 120.375 120.500 0.082 0.000 3.422 23 R HA -0.137 4.257 4.340 0.091 0.000 0.267 23 R C -0.165 176.140 176.300 0.008 0.000 1.074 23 R CA 0.830 56.913 56.100 -0.028 0.000 0.718 23 R CB -2.160 28.012 30.300 -0.213 0.000 1.157 23 R HN 0.802 nan 8.270 nan 0.000 0.440 24 I N -4.652 115.986 120.570 0.113 0.000 3.174 24 I HA 0.535 4.760 4.170 0.091 0.000 0.313 24 I C -0.108 176.057 176.117 0.081 0.000 1.155 24 I CA -1.250 60.138 61.300 0.147 0.000 0.977 24 I CB 1.898 40.016 38.000 0.196 0.000 1.248 24 I HN -0.225 nan 8.210 nan 0.000 0.453 25 E N 1.983 122.236 120.200 0.088 0.000 2.289 25 E HA 0.546 4.950 4.350 0.091 0.000 0.278 25 E C 0.160 176.755 176.600 -0.008 0.000 1.032 25 E CA 1.098 57.524 56.400 0.043 0.000 0.854 25 E CB 1.033 30.783 29.700 0.083 0.000 1.046 25 E HN 1.033 nan 8.360 nan 0.000 0.409 26 G N 4.153 112.862 108.800 -0.151 0.000 2.698 26 G HA2 -0.177 3.837 3.960 0.091 0.000 0.225 26 G HA3 -0.177 3.837 3.960 0.091 0.000 0.225 26 G C -0.953 173.711 174.900 -0.393 0.000 1.345 26 G CA -0.542 44.385 45.100 -0.289 0.000 0.871 26 G HN 0.697 nan 8.290 nan 0.000 0.540 27 H N -0.443 118.707 119.070 0.132 0.000 2.718 27 H HA 0.582 5.188 4.556 0.084 0.000 0.295 27 H C -0.466 174.969 175.328 0.177 0.000 1.051 27 H CA -0.369 55.763 56.048 0.141 0.000 1.260 27 H CB 1.247 31.086 29.762 0.128 0.000 1.403 27 H HN 0.533 nan 8.280 nan 0.000 0.488 28 L N 3.151 124.517 121.223 0.237 0.000 2.365 28 L HA 0.454 4.848 4.340 0.091 0.000 0.273 28 L C -0.287 176.706 176.870 0.206 0.000 1.000 28 L CA -0.636 54.335 54.840 0.218 0.000 0.819 28 L CB 1.845 44.004 42.059 0.167 0.000 1.284 28 L HN 0.498 nan 8.230 nan 0.000 0.418 29 R N 5.613 126.245 120.500 0.220 0.000 2.437 29 R HA 0.615 5.010 4.340 0.091 0.000 0.310 29 R C -1.622 174.789 176.300 0.184 0.000 0.955 29 R CA -0.679 55.538 56.100 0.196 0.000 0.851 29 R CB 1.078 31.509 30.300 0.219 0.000 1.161 29 R HN 0.610 nan 8.270 nan 0.000 0.446 30 I N 5.681 126.343 120.570 0.154 0.000 2.354 30 I HA 0.307 4.532 4.170 0.091 0.000 0.292 30 I C -0.502 175.708 176.117 0.155 0.000 0.989 30 I CA -0.944 60.447 61.300 0.152 0.000 1.188 30 I CB 1.657 39.728 38.000 0.117 0.000 1.342 30 I HN 0.717 nan 8.210 nan 0.000 0.457 31 M N 7.510 127.226 119.600 0.194 0.000 2.294 31 M HA 0.568 5.103 4.480 0.091 0.000 0.335 31 M C -0.250 176.248 176.300 0.331 0.000 1.079 31 M CA -0.683 54.733 55.300 0.194 0.000 0.982 31 M CB 1.947 34.588 32.600 0.068 0.000 1.651 31 M HN 0.362 nan 8.290 nan 0.000 0.437 32 V N -1.395 118.678 119.914 0.266 0.000 3.040 32 V HA 0.758 4.932 4.120 0.091 0.000 0.312 32 V C -0.847 175.417 176.094 0.284 0.000 1.115 32 V CA -0.738 61.735 62.300 0.288 0.000 0.998 32 V CB 2.339 34.267 31.823 0.176 0.000 1.042 32 V HN 0.725 nan 8.190 nan 0.000 0.433 33 E N 1.494 121.864 120.200 0.283 0.000 2.166 33 E HA 0.656 5.060 4.350 0.091 0.000 0.275 33 E C -1.147 175.536 176.600 0.137 0.000 0.941 33 E CA -0.375 56.144 56.400 0.200 0.000 0.784 33 E CB 2.123 31.948 29.700 0.209 0.000 1.115 33 E HN 0.678 nan 8.360 nan 0.000 0.399 34 V N 2.318 122.308 119.914 0.126 0.000 2.581 34 V HA 0.416 4.591 4.120 0.091 0.000 0.303 34 V C -0.027 176.070 176.094 0.005 0.000 1.041 34 V CA -0.744 61.628 62.300 0.121 0.000 0.907 34 V CB 1.973 33.982 31.823 0.310 0.000 0.994 34 V HN 0.596 nan 8.190 nan 0.000 0.442 35 E N 3.132 123.339 120.200 0.012 0.000 2.260 35 E HA 0.348 4.753 4.350 0.091 0.000 0.266 35 E C -0.527 176.071 176.600 -0.004 0.000 0.887 35 E CA -0.604 55.779 56.400 -0.030 0.000 0.777 35 E CB 0.867 30.554 29.700 -0.021 0.000 1.205 35 E HN 0.737 nan 8.360 nan 0.000 0.414 36 N N 3.222 121.911 118.700 -0.018 0.000 2.716 36 N HA -0.249 4.546 4.740 0.091 0.000 0.250 36 N C 0.574 176.117 175.510 0.056 0.000 1.033 36 N CA 1.471 54.530 53.050 0.015 0.000 0.727 36 N CB -1.315 37.177 38.487 0.008 0.000 0.950 36 N HN 0.988 nan 8.380 nan 0.000 0.541 37 G N -1.419 107.443 108.800 0.102 0.000 2.159 37 G HA2 -0.341 3.673 3.960 0.091 0.000 0.256 37 G HA3 -0.341 3.673 3.960 0.091 0.000 0.256 37 G C -0.054 174.912 174.900 0.110 0.000 0.977 37 G CA 0.862 46.046 45.100 0.140 0.000 0.652 37 G HN 0.530 nan 8.290 nan 0.000 0.531 38 K N 0.047 120.497 120.400 0.083 0.000 2.378 38 K HA 0.568 4.942 4.320 0.091 0.000 0.252 38 K C 0.210 176.848 176.600 0.064 0.000 0.931 38 K CA -0.953 55.371 56.287 0.062 0.000 0.794 38 K CB 2.869 35.387 32.500 0.030 0.000 1.181 38 K HN 0.010 nan 8.250 nan 0.000 0.425 39 V N 4.022 123.975 119.914 0.065 0.000 2.540 39 V HA -0.071 4.103 4.120 0.091 0.000 0.297 39 V C 1.265 177.372 176.094 0.021 0.000 1.024 39 V CA 0.739 63.075 62.300 0.060 0.000 1.105 39 V CB 0.366 32.224 31.823 0.058 0.000 0.938 39 V HN 0.839 nan 8.190 nan 0.000 0.482 40 K N 2.050 122.460 120.400 0.016 0.000 2.380 40 K HA 0.324 4.699 4.320 0.091 0.000 0.198 40 K C 0.033 176.594 176.600 -0.064 0.000 1.070 40 K CA -0.125 56.152 56.287 -0.016 0.000 1.040 40 K CB 0.835 33.332 32.500 -0.004 0.000 0.903 40 K HN 0.576 nan 8.250 nan 0.000 0.549 41 D N -0.350 120.002 120.400 -0.080 0.000 2.623 41 D HA 0.587 5.282 4.640 0.091 0.000 0.241 41 D C -1.927 174.169 176.300 -0.340 0.000 1.241 41 D CA -0.395 53.439 54.000 -0.276 0.000 0.788 41 D CB 2.495 43.129 40.800 -0.277 0.000 1.413 41 D HN 0.210 nan 8.370 nan 0.000 0.429 42 A N 1.280 123.644 122.820 -0.760 0.000 2.594 42 A HA 0.721 5.095 4.320 0.091 0.000 0.295 42 A C -1.794 175.319 177.584 -0.784 0.000 1.071 42 A CA -0.802 50.961 52.037 -0.456 0.000 0.685 42 A CB 1.660 20.543 19.000 -0.196 0.000 1.285 42 A HN 0.358 nan 8.150 nan 0.000 0.405 43 W N 0.917 122.133 121.300 -0.140 0.000 2.957 43 W HA 0.518 5.230 4.660 0.087 0.000 0.336 43 W C -0.127 176.388 176.519 -0.006 0.000 1.087 43 W CA -0.556 56.661 57.345 -0.212 0.000 1.235 43 W CB 2.420 31.565 29.460 -0.526 0.000 1.399 43 W HN 0.713 nan 8.180 nan 0.000 0.480 44 S N 2.276 118.167 115.700 0.319 0.000 2.434 44 S HA 0.282 4.806 4.470 0.091 0.000 0.318 44 S C -0.405 174.399 174.600 0.341 0.000 1.062 44 S CA -0.071 58.281 58.200 0.252 0.000 1.116 44 S CB 0.629 63.903 63.200 0.123 0.000 0.977 44 S HN 0.335 nan 8.310 nan 0.000 0.480 45 S N 4.503 120.393 115.700 0.317 0.000 2.532 45 S HA 0.460 4.985 4.470 0.091 0.000 0.318 45 S C -0.271 174.517 174.600 0.313 0.000 1.083 45 S CA -0.584 57.810 58.200 0.324 0.000 1.131 45 S CB 0.258 63.668 63.200 0.351 0.000 0.973 45 S HN 0.660 nan 8.310 nan 0.000 0.468 46 S N 4.177 120.060 115.700 0.304 0.000 2.548 46 S HA 0.255 4.780 4.470 0.091 0.000 0.277 46 S C 0.745 175.705 174.600 0.600 0.000 1.315 46 S CA -0.569 57.862 58.200 0.387 0.000 1.050 46 S CB 1.062 64.472 63.200 0.351 0.000 0.918 46 S HN 0.745 nan 8.310 nan 0.000 0.497 47 Q N 0.998 121.125 119.800 0.545 0.000 2.194 47 Q HA 0.314 4.709 4.340 0.091 0.000 0.214 47 Q C -0.707 175.555 176.000 0.437 0.000 0.838 47 Q CA -0.025 56.117 55.803 0.566 0.000 0.972 47 Q CB 0.475 29.438 28.738 0.375 0.000 1.131 47 Q HN 0.564 nan 8.270 nan 0.000 0.498 48 L N -0.268 121.166 121.223 0.351 0.000 2.431 48 L HA 0.612 5.007 4.340 0.091 0.000 0.266 48 L C -1.743 175.014 176.870 -0.187 0.000 0.978 48 L CA -0.883 53.970 54.840 0.021 0.000 0.822 48 L CB 1.902 44.010 42.059 0.082 0.000 1.310 48 L HN -0.117 nan 8.230 nan 0.000 0.409 49 F N 4.077 123.566 119.950 -0.768 0.000 2.520 49 F HA 0.633 5.295 4.527 0.225 0.000 0.322 49 F C 0.507 176.044 175.800 -0.438 0.000 1.103 49 F CA -0.286 57.246 58.000 -0.779 0.000 0.926 49 F CB 1.924 39.930 39.000 -1.656 0.000 1.154 49 F HN 0.628 nan 8.300 nan 0.000 0.453 50 R N 2.316 122.219 120.500 -0.994 0.000 2.215 50 R HA 0.334 4.729 4.340 0.091 0.000 0.190 50 R C 0.434 176.234 176.300 -0.833 0.000 0.968 50 R CA 0.321 56.032 56.100 -0.649 0.000 1.122 50 R CB 0.552 30.647 30.300 -0.341 0.000 1.151 50 R HN 0.932 nan 8.270 nan 0.000 0.582 51 G N 1.578 109.649 108.800 -1.215 0.000 2.270 51 G HA2 -0.190 3.825 3.960 0.091 0.000 0.224 51 G HA3 -0.190 3.825 3.960 0.091 0.000 0.224 51 G C 0.464 175.243 174.900 -0.202 0.000 1.079 51 G CA -0.087 44.583 45.100 -0.716 0.000 0.807 51 G HN 0.135 nan 8.290 nan 0.000 0.492 52 L N -0.726 120.405 121.223 -0.154 0.000 2.131 52 L HA -0.076 4.319 4.340 0.091 0.000 0.210 52 L C 2.719 179.568 176.870 -0.036 0.000 1.092 52 L CA 2.046 56.852 54.840 -0.057 0.000 0.759 52 L CB -0.350 41.684 42.059 -0.042 0.000 0.903 52 L HN 0.491 nan 8.230 nan 0.000 0.435 53 E N 0.409 120.639 120.200 0.050 0.000 2.106 53 E HA -0.180 4.224 4.350 0.091 0.000 0.192 53 E C 2.248 178.886 176.600 0.064 0.000 0.984 53 E CA 1.065 57.522 56.400 0.095 0.000 0.806 53 E CB -0.057 29.751 29.700 0.180 0.000 0.750 53 E HN 0.478 nan 8.360 nan 0.000 0.458 54 I N 0.737 121.355 120.570 0.080 0.000 2.202 54 I HA -0.244 3.981 4.170 0.091 0.000 0.242 54 I C 2.265 178.384 176.117 0.003 0.000 1.091 54 I CA 0.988 62.333 61.300 0.075 0.000 1.368 54 I CB -0.172 37.910 38.000 0.137 0.000 1.058 54 I HN 0.082 nan 8.210 nan 0.000 0.410 55 I N 0.481 121.032 120.570 -0.032 0.000 2.335 55 I HA -0.298 3.927 4.170 0.091 0.000 0.251 55 I C 2.337 178.312 176.117 -0.237 0.000 1.129 55 I CA 1.449 62.696 61.300 -0.089 0.000 1.402 55 I CB -0.185 37.791 38.000 -0.041 0.000 1.069 55 I HN 0.227 nan 8.210 nan 0.000 0.424 56 L N 0.422 121.485 121.223 -0.267 0.000 2.291 56 L HA -0.104 4.290 4.340 0.091 0.000 0.214 56 L C 1.342 178.090 176.870 -0.202 0.000 1.120 56 L CA 0.343 54.958 54.840 -0.376 0.000 0.799 56 L CB -0.292 41.550 42.059 -0.362 0.000 0.925 56 L HN 0.125 nan 8.230 nan 0.000 0.446 57 K N 0.303 120.648 120.400 -0.092 0.000 2.484 57 K HA 0.121 4.495 4.320 0.091 0.000 0.280 57 K C 1.075 177.648 176.600 -0.046 0.000 1.013 57 K CA 0.927 57.197 56.287 -0.028 0.000 1.029 57 K CB 0.318 32.822 32.500 0.008 0.000 0.902 57 K HN 0.199 nan 8.250 nan 0.000 0.481 58 G N 3.235 112.023 108.800 -0.020 0.000 2.199 58 G HA2 -0.289 3.726 3.960 0.091 0.000 0.254 58 G HA3 -0.289 3.726 3.960 0.091 0.000 0.254 58 G C 0.107 174.989 174.900 -0.031 0.000 0.982 58 G CA 0.229 45.319 45.100 -0.016 0.000 0.632 58 G HN 0.639 nan 8.290 nan 0.000 0.529 59 R N 0.368 120.823 120.500 -0.075 0.000 2.541 59 R HA 0.414 4.808 4.340 0.091 0.000 0.263 59 R C -0.202 176.078 176.300 -0.032 0.000 1.112 59 R CA -0.530 55.516 56.100 -0.090 0.000 1.170 59 R CB 0.349 30.507 30.300 -0.237 0.000 1.167 59 R HN 0.181 nan 8.270 nan 0.000 0.582 60 D N 1.331 121.732 120.400 0.000 0.000 2.401 60 D HA 0.017 4.712 4.640 0.091 0.000 0.254 60 D C -1.641 174.687 176.300 0.047 0.000 1.192 60 D CA -1.814 52.216 54.000 0.049 0.000 0.885 60 D CB 1.202 42.050 40.800 0.080 0.000 1.147 60 D HN 0.131 nan 8.370 nan 0.000 0.478 61 P HA -0.144 nan 4.420 nan 0.000 0.217 61 P C 0.954 178.287 177.300 0.055 0.000 1.148 61 P CA 1.277 64.423 63.100 0.078 0.000 0.828 61 P CB 0.201 31.964 31.700 0.104 0.000 0.783 62 R N -0.846 119.710 120.500 0.092 0.000 2.189 62 R HA -0.087 4.308 4.340 0.091 0.000 0.223 62 R C 1.516 177.884 176.300 0.114 0.000 1.092 62 R CA 1.137 57.293 56.100 0.093 0.000 0.989 62 R CB -0.690 29.721 30.300 0.184 0.000 0.876 62 R HN 0.221 nan 8.270 nan 0.000 0.457 63 D N 0.559 121.039 120.400 0.135 0.000 2.277 63 D HA 0.018 4.713 4.640 0.091 0.000 0.208 63 D C 1.759 178.169 176.300 0.184 0.000 0.962 63 D CA 0.927 55.074 54.000 0.245 0.000 0.865 63 D CB -0.084 40.871 40.800 0.259 0.000 0.939 63 D HN 0.216 nan 8.370 nan 0.000 0.510 64 A N 1.599 124.395 122.820 -0.040 0.000 1.873 64 A HA -0.323 4.052 4.320 0.091 0.000 0.218 64 A C 2.149 179.631 177.584 -0.171 0.000 1.193 64 A CA 2.442 54.326 52.037 -0.255 0.000 0.629 64 A CB -0.981 17.741 19.000 -0.463 0.000 0.826 64 A HN 0.424 nan 8.150 nan 0.000 0.447 65 Q N -1.573 118.117 119.800 -0.183 0.000 2.234 65 Q HA -0.246 4.149 4.340 0.091 0.000 0.206 65 Q C 1.749 177.591 176.000 -0.262 0.000 0.980 65 Q CA 1.857 57.519 55.803 -0.234 0.000 0.869 65 Q CB -0.612 27.913 28.738 -0.354 0.000 0.912 65 Q HN 0.794 nan 8.270 nan 0.000 0.436 66 H N -0.795 118.277 119.070 0.004 0.000 2.403 66 H HA 0.024 4.634 4.556 0.089 0.000 0.298 66 H C 1.553 176.791 175.328 -0.150 0.000 1.059 66 H CA 1.034 57.036 56.048 -0.076 0.000 1.363 66 H CB -0.145 29.566 29.762 -0.085 0.000 1.410 66 H HN 0.299 nan 8.280 nan 0.000 0.528 67 F N 1.356 121.264 119.950 -0.070 0.000 2.084 67 F HA -0.174 4.391 4.527 0.062 0.000 0.296 67 F C 2.924 178.620 175.800 -0.173 0.000 1.111 67 F CA 1.783 59.705 58.000 -0.130 0.000 1.224 67 F CB -0.744 38.154 39.000 -0.170 0.000 0.991 67 F HN 0.177 nan 8.300 nan 0.000 0.471 68 T N -2.196 112.355 114.554 -0.005 0.000 2.915 68 T HA -0.222 4.183 4.350 0.091 0.000 0.269 68 T C 1.835 176.507 174.700 -0.046 0.000 1.071 68 T CA 1.257 63.313 62.100 -0.074 0.000 1.132 68 T CB -0.569 68.283 68.868 -0.027 0.000 0.878 68 T HN 0.370 nan 8.240 nan 0.000 0.479 69 Q N 0.517 120.297 119.800 -0.033 0.000 2.170 69 Q HA -0.064 4.330 4.340 0.091 0.000 0.203 69 Q C 1.878 177.783 176.000 -0.158 0.000 0.976 69 Q CA 1.020 56.800 55.803 -0.037 0.000 0.858 69 Q CB -0.028 28.641 28.738 -0.114 0.000 0.907 69 Q HN 0.338 nan 8.270 nan 0.000 0.433 70 R N -0.315 120.044 120.500 -0.235 0.000 2.328 70 R HA 0.101 4.495 4.340 0.091 0.000 0.200 70 R C 1.543 177.814 176.300 -0.049 0.000 0.983 70 R CA 0.641 56.652 56.100 -0.149 0.000 1.062 70 R CB -0.432 29.778 30.300 -0.151 0.000 0.956 70 R HN 0.299 nan 8.270 nan 0.000 0.479 71 A N -0.671 122.070 122.820 -0.132 0.000 1.978 71 A HA -0.117 4.258 4.320 0.091 0.000 0.220 71 A C 0.848 178.427 177.584 -0.009 0.000 1.170 71 A CA 1.240 53.171 52.037 -0.177 0.000 0.636 71 A CB -0.071 18.559 19.000 -0.617 0.000 0.810 71 A HN 0.410 nan 8.150 nan 0.000 0.448 72 C N -3.786 115.584 119.300 0.117 0.000 3.199 72 C HA 0.563 5.078 4.460 0.091 0.000 0.392 72 C C 1.146 176.332 174.990 0.326 0.000 1.050 72 C CA -0.210 58.940 59.018 0.221 0.000 1.222 72 C CB 0.990 28.883 27.740 0.255 0.000 1.595 72 C HN 0.547 nan 8.230 nan 0.000 0.560 73 G N 2.430 111.358 108.800 0.213 0.000 3.126 73 G HA2 0.247 4.262 3.960 0.091 0.000 0.224 73 G HA3 0.247 4.262 3.960 0.091 0.000 0.224 73 G C 0.907 175.837 174.900 0.049 0.000 1.142 73 G CA 0.944 46.076 45.100 0.052 0.000 0.759 73 G HN 0.693 nan 8.290 nan 0.000 0.550 74 V N 1.242 121.229 119.914 0.121 0.000 2.283 74 V HA -0.072 4.103 4.120 0.091 0.000 0.239 74 V C 2.305 178.500 176.094 0.168 0.000 1.035 74 V CA 1.463 63.846 62.300 0.138 0.000 1.018 74 V CB -0.493 31.414 31.823 0.140 0.000 0.658 74 V HN 0.576 nan 8.190 nan 0.000 0.459 75 C N 1.376 120.784 119.300 0.181 0.000 3.305 75 C HA 0.401 4.915 4.460 0.091 0.000 0.566 75 C C 1.163 176.289 174.990 0.227 0.000 1.178 75 C CA -0.996 58.129 59.018 0.177 0.000 1.317 75 C CB -2.447 25.372 27.740 0.132 0.000 1.634 75 C HN 0.457 nan 8.230 nan 0.000 0.643 76 T N -0.138 114.555 114.554 0.231 0.000 2.791 76 T HA 0.164 4.569 4.350 0.091 0.000 0.323 76 T C 0.579 175.490 174.700 0.352 0.000 1.082 76 T CA 1.652 63.940 62.100 0.312 0.000 1.084 76 T CB 0.117 69.108 68.868 0.205 0.000 0.992 76 T HN 1.437 nan 8.240 nan 0.000 0.547 77 Y N 1.100 121.534 120.300 0.223 0.000 2.802 77 Y HA -0.388 4.220 4.550 0.097 0.000 0.485 77 Y C 1.639 177.596 175.900 0.096 0.000 1.190 77 Y CA 3.467 61.668 58.100 0.168 0.000 2.757 77 Y CB -2.160 36.404 38.460 0.174 0.000 0.919 77 Y HN 0.525 nan 8.280 nan 0.000 0.540 78 V N -0.867 118.953 119.914 -0.157 0.000 2.392 78 V HA -0.263 3.911 4.120 0.091 0.000 0.249 78 V C 2.232 178.051 176.094 -0.458 0.000 1.059 78 V CA 2.615 64.661 62.300 -0.422 0.000 1.051 78 V CB -0.950 30.721 31.823 -0.253 0.000 0.658 78 V HN 0.708 nan 8.190 nan 0.000 0.455 79 H N 0.789 119.774 119.070 -0.141 0.000 2.428 79 H HA 0.196 4.836 4.556 0.140 0.000 0.296 79 H C 2.553 177.800 175.328 -0.134 0.000 1.062 79 H CA 1.583 57.585 56.048 -0.077 0.000 1.350 79 H CB -0.201 29.650 29.762 0.149 0.000 1.403 79 H HN 0.598 nan 8.280 nan 0.000 0.533 80 A N 1.438 124.228 122.820 -0.050 0.000 1.908 80 A HA -0.151 4.223 4.320 0.091 0.000 0.218 80 A C 2.479 179.899 177.584 -0.273 0.000 1.181 80 A CA 1.327 53.285 52.037 -0.132 0.000 0.627 80 A CB -0.703 18.264 19.000 -0.055 0.000 0.818 80 A HN 0.277 nan 8.150 nan 0.000 0.445 81 L N -0.268 120.662 121.223 -0.488 0.000 2.005 81 L HA -0.026 4.369 4.340 0.091 0.000 0.207 81 L C 2.684 179.297 176.870 -0.429 0.000 1.072 81 L CA 2.326 56.848 54.840 -0.531 0.000 0.744 81 L CB -0.974 40.579 42.059 -0.843 0.000 0.895 81 L HN 0.329 nan 8.230 nan 0.000 0.433 82 A N -1.453 121.054 122.820 -0.522 0.000 1.902 82 A HA -0.203 4.171 4.320 0.091 0.000 0.217 82 A C 2.424 179.742 177.584 -0.442 0.000 1.181 82 A CA 2.078 53.744 52.037 -0.619 0.000 0.623 82 A CB -1.083 17.320 19.000 -0.995 0.000 0.818 82 A HN 0.532 nan 8.150 nan 0.000 0.443 83 S N -0.045 115.518 115.700 -0.229 0.000 2.368 83 S HA -0.123 4.402 4.470 0.091 0.000 0.225 83 S C 2.346 176.932 174.600 -0.023 0.000 1.030 83 S CA 1.522 59.833 58.200 0.185 0.000 0.999 83 S CB -0.297 63.057 63.200 0.257 0.000 0.844 83 S HN 0.661 nan 8.310 nan 0.000 0.459 84 S N 1.234 116.840 115.700 -0.158 0.000 2.368 84 S HA -0.052 4.472 4.470 0.091 0.000 0.225 84 S C 1.913 176.385 174.600 -0.212 0.000 1.030 84 S CA 0.948 59.025 58.200 -0.204 0.000 0.999 84 S CB -0.209 62.843 63.200 -0.246 0.000 0.844 84 S HN 0.433 nan 8.310 nan 0.000 0.459 85 R N 0.171 120.531 120.500 -0.234 0.000 2.091 85 R HA -0.112 4.283 4.340 0.091 0.000 0.238 85 R C 2.740 178.908 176.300 -0.220 0.000 1.136 85 R CA 1.457 57.413 56.100 -0.240 0.000 0.959 85 R CB -0.876 29.244 30.300 -0.299 0.000 0.856 85 R HN 0.532 nan 8.270 nan 0.000 0.437 86 C N 0.250 119.429 119.300 -0.202 0.000 2.432 86 C HA -0.040 4.475 4.460 0.091 0.000 0.277 86 C C 2.567 177.491 174.990 -0.111 0.000 1.249 86 C CA 0.597 59.512 59.018 -0.173 0.000 1.725 86 C CB -0.679 26.978 27.740 -0.138 0.000 2.028 86 C HN 0.274 nan 8.230 nan 0.000 0.477 87 V N 1.509 121.370 119.914 -0.088 0.000 2.379 87 V HA -0.122 4.053 4.120 0.091 0.000 0.245 87 V C 2.353 178.326 176.094 -0.203 0.000 1.044 87 V CA 2.392 64.622 62.300 -0.117 0.000 1.036 87 V CB -0.816 30.930 31.823 -0.128 0.000 0.664 87 V HN 0.491 nan 8.190 nan 0.000 0.453 88 D N 0.250 120.507 120.400 -0.238 0.000 2.133 88 D HA -0.230 4.464 4.640 0.091 0.000 0.195 88 D C 1.917 178.130 176.300 -0.145 0.000 0.997 88 D CA 1.951 55.812 54.000 -0.232 0.000 0.840 88 D CB -0.311 40.365 40.800 -0.206 0.000 0.947 88 D HN 0.529 nan 8.370 nan 0.000 0.452 89 D N 0.076 120.400 120.400 -0.126 0.000 2.097 89 D HA -0.047 4.648 4.640 0.091 0.000 0.197 89 D C 1.948 178.218 176.300 -0.051 0.000 0.984 89 D CA 1.602 55.550 54.000 -0.087 0.000 0.826 89 D CB -0.155 40.583 40.800 -0.103 0.000 0.973 89 D HN 0.086 nan 8.370 nan 0.000 0.460 90 A N 0.149 122.940 122.820 -0.048 0.000 1.933 90 A HA -0.107 4.268 4.320 0.091 0.000 0.218 90 A C 2.358 179.944 177.584 0.002 0.000 1.175 90 A CA 2.085 54.114 52.037 -0.014 0.000 0.628 90 A CB -0.863 18.138 19.000 0.001 0.000 0.814 90 A HN 0.399 nan 8.150 nan 0.000 0.444 91 V N -4.891 115.015 119.914 -0.014 0.000 3.623 91 V HA 0.180 4.354 4.120 0.091 0.000 0.271 91 V C 0.289 176.421 176.094 0.063 0.000 1.248 91 V CA 0.579 62.914 62.300 0.057 0.000 1.156 91 V CB -0.613 31.275 31.823 0.109 0.000 0.870 91 V HN 0.413 nan 8.190 nan 0.000 0.453 92 K N -0.314 120.094 120.400 0.013 0.000 3.162 92 K HA -0.129 4.245 4.320 0.091 0.000 0.268 92 K C -0.365 176.254 176.600 0.031 0.000 1.062 92 K CA 0.974 57.271 56.287 0.017 0.000 0.769 92 K CB -2.262 30.255 32.500 0.029 0.000 1.274 92 K HN 0.634 nan 8.250 nan 0.000 0.478 93 V N 0.419 120.338 119.914 0.008 0.000 2.483 93 V HA 0.465 4.640 4.120 0.091 0.000 0.295 93 V C -0.141 175.945 176.094 -0.014 0.000 1.035 93 V CA -0.457 61.858 62.300 0.024 0.000 0.896 93 V CB 1.984 33.830 31.823 0.039 0.000 0.986 93 V HN 0.399 nan 8.190 nan 0.000 0.447 94 S N 7.003 122.706 115.700 0.005 0.000 2.438 94 S HA 0.510 5.034 4.470 0.091 0.000 0.293 94 S C -0.119 174.478 174.600 -0.006 0.000 1.141 94 S CA -0.820 57.376 58.200 -0.007 0.000 1.080 94 S CB 0.277 63.479 63.200 0.004 0.000 0.978 94 S HN 0.774 nan 8.310 nan 0.000 0.479 95 I N 3.171 123.725 120.570 -0.027 0.000 2.696 95 I HA 0.462 4.686 4.170 0.091 0.000 0.284 95 I C -2.408 173.706 176.117 -0.005 0.000 1.129 95 I CA -1.984 59.301 61.300 -0.025 0.000 1.410 95 I CB -0.138 37.830 38.000 -0.053 0.000 1.399 95 I HN 0.334 nan 8.210 nan 0.000 0.579 96 P HA 0.079 nan 4.420 nan 0.000 0.270 96 P C 0.426 177.730 177.300 0.007 0.000 1.223 96 P CA -0.069 63.041 63.100 0.016 0.000 0.785 96 P CB 0.850 32.568 31.700 0.030 0.000 0.923 97 A N 2.428 125.255 122.820 0.013 0.000 1.917 97 A HA -0.277 4.098 4.320 0.091 0.000 0.219 97 A C 1.939 179.526 177.584 0.006 0.000 1.182 97 A CA 1.982 54.024 52.037 0.009 0.000 0.633 97 A CB -1.245 17.765 19.000 0.017 0.000 0.819 97 A HN 0.544 nan 8.150 nan 0.000 0.448 98 N N 0.112 118.820 118.700 0.013 0.000 2.166 98 N HA -0.078 4.716 4.740 0.091 0.000 0.186 98 N C 1.853 177.362 175.510 -0.002 0.000 1.019 98 N CA 1.469 54.524 53.050 0.009 0.000 0.856 98 N CB -0.524 37.975 38.487 0.020 0.000 0.993 98 N HN 0.504 nan 8.380 nan 0.000 0.426 99 A N 1.264 124.080 122.820 -0.007 0.000 1.898 99 A HA -0.110 4.265 4.320 0.091 0.000 0.216 99 A C 2.259 179.839 177.584 -0.006 0.000 1.181 99 A CA 1.152 53.182 52.037 -0.012 0.000 0.620 99 A CB -0.459 18.520 19.000 -0.034 0.000 0.819 99 A HN 0.244 nan 8.150 nan 0.000 0.442 100 R N -0.606 119.884 120.500 -0.016 0.000 2.083 100 R HA -0.169 4.225 4.340 0.091 0.000 0.237 100 R C 2.139 178.419 176.300 -0.033 0.000 1.137 100 R CA 2.150 58.235 56.100 -0.025 0.000 0.951 100 R CB -0.378 29.906 30.300 -0.028 0.000 0.851 100 R HN 0.554 nan 8.270 nan 0.000 0.434 101 M N -0.061 119.520 119.600 -0.032 0.000 2.086 101 M HA -0.208 4.327 4.480 0.091 0.000 0.261 101 M C 2.575 178.851 176.300 -0.040 0.000 1.067 101 M CA 1.919 57.189 55.300 -0.050 0.000 1.116 101 M CB -0.297 32.290 32.600 -0.022 0.000 1.348 101 M HN 0.292 nan 8.290 nan 0.000 0.407 102 M N 0.028 119.622 119.600 -0.010 0.000 2.086 102 M HA -0.201 4.334 4.480 0.091 0.000 0.261 102 M C 2.232 178.582 176.300 0.084 0.000 1.067 102 M CA 1.813 57.112 55.300 -0.002 0.000 1.116 102 M CB -0.101 32.522 32.600 0.038 0.000 1.348 102 M HN 0.100 nan 8.290 nan 0.000 0.407 103 R N -0.053 120.546 120.500 0.165 0.000 2.105 103 R HA -0.134 4.261 4.340 0.091 0.000 0.239 103 R C 1.685 178.099 176.300 0.189 0.000 1.135 103 R CA 1.665 57.928 56.100 0.272 0.000 0.967 103 R CB -0.479 29.912 30.300 0.152 0.000 0.861 103 R HN 0.468 nan 8.270 nan 0.000 0.442 104 N N 0.448 119.170 118.700 0.035 0.000 2.300 104 N HA -0.059 4.736 4.740 0.091 0.000 0.179 104 N C 1.724 177.236 175.510 0.004 0.000 1.016 104 N CA 0.824 53.856 53.050 -0.031 0.000 0.876 104 N CB -0.065 38.321 38.487 -0.167 0.000 0.979 104 N HN 0.155 nan 8.380 nan 0.000 0.432 105 L N 0.054 121.261 121.223 -0.027 0.000 2.056 105 L HA -0.071 4.323 4.340 0.091 0.000 0.207 105 L C 1.973 178.896 176.870 0.089 0.000 1.078 105 L CA 0.613 55.486 54.840 0.055 0.000 0.749 105 L CB -0.213 41.884 42.059 0.065 0.000 0.901 105 L HN -0.026 nan 8.230 nan 0.000 0.433 106 V N -0.547 119.333 119.914 -0.056 0.000 2.407 106 V HA -0.330 3.845 4.120 0.091 0.000 0.248 106 V C 2.411 178.510 176.094 0.007 0.000 1.055 106 V CA 1.829 63.995 62.300 -0.224 0.000 1.049 106 V CB -0.397 31.001 31.823 -0.709 0.000 0.662 106 V HN 0.448 nan 8.190 nan 0.000 0.455 107 M N 1.021 120.777 119.600 0.260 0.000 2.117 107 M HA -0.073 4.462 4.480 0.091 0.000 0.262 107 M C 2.047 178.577 176.300 0.384 0.000 1.065 107 M CA 2.200 57.741 55.300 0.402 0.000 1.114 107 M CB -0.731 31.985 32.600 0.194 0.000 1.361 107 M HN 0.240 nan 8.290 nan 0.000 0.408 108 A N -1.166 121.867 122.820 0.355 0.000 1.902 108 A HA -0.130 4.244 4.320 0.091 0.000 0.217 108 A C 2.265 180.003 177.584 0.256 0.000 1.181 108 A CA 2.195 54.386 52.037 0.257 0.000 0.623 108 A CB -1.171 17.911 19.000 0.137 0.000 0.818 108 A HN 0.579 nan 8.150 nan 0.000 0.443 109 S N -0.677 115.158 115.700 0.226 0.000 2.382 109 S HA -0.196 4.328 4.470 0.091 0.000 0.228 109 S C 2.135 176.867 174.600 0.220 0.000 1.027 109 S CA 1.647 59.960 58.200 0.188 0.000 0.991 109 S CB -0.275 63.032 63.200 0.178 0.000 0.823 109 S HN 0.699 nan 8.310 nan 0.000 0.469 110 Q N 0.396 120.348 119.800 0.253 0.000 2.084 110 Q HA -0.117 4.277 4.340 0.091 0.000 0.202 110 Q C 1.601 177.779 176.000 0.297 0.000 0.978 110 Q CA 1.640 57.611 55.803 0.280 0.000 0.844 110 Q CB -0.612 28.324 28.738 0.331 0.000 0.898 110 Q HN 0.545 nan 8.270 nan 0.000 0.426 111 Y N 0.383 120.749 120.300 0.110 0.000 2.081 111 Y HA -0.257 4.347 4.550 0.091 0.000 0.280 111 Y C 2.069 177.946 175.900 -0.039 0.000 1.163 111 Y CA 1.646 59.711 58.100 -0.059 0.000 1.135 111 Y CB -0.569 37.949 38.460 0.096 0.000 0.970 111 Y HN 0.125 nan 8.280 nan 0.000 0.498 112 L N -1.286 120.107 121.223 0.284 0.000 2.012 112 L HA -0.306 4.089 4.340 0.091 0.000 0.210 112 L C 2.613 179.614 176.870 0.218 0.000 1.073 112 L CA 2.019 57.006 54.840 0.244 0.000 0.748 112 L CB -0.926 41.252 42.059 0.198 0.000 0.891 112 L HN 0.400 nan 8.230 nan 0.000 0.431 113 H N 0.043 119.192 119.070 0.132 0.000 2.293 113 H HA -0.216 4.394 4.556 0.090 0.000 0.300 113 H C 1.906 177.311 175.328 0.128 0.000 1.082 113 H CA 2.108 58.224 56.048 0.113 0.000 1.308 113 H CB 0.053 29.868 29.762 0.088 0.000 1.375 113 H HN 0.298 nan 8.280 nan 0.000 0.495 114 D N -0.203 120.306 120.400 0.180 0.000 2.097 114 D HA -0.162 4.533 4.640 0.091 0.000 0.195 114 D C 2.100 178.511 176.300 0.185 0.000 0.989 114 D CA 1.109 55.200 54.000 0.151 0.000 0.827 114 D CB -0.226 40.637 40.800 0.104 0.000 0.966 114 D HN 0.456 nan 8.370 nan 0.000 0.456 115 H N -0.248 118.890 119.070 0.114 0.000 2.389 115 H HA -0.027 4.583 4.556 0.090 0.000 0.299 115 H C 1.992 177.313 175.328 -0.011 0.000 1.081 115 H CA 0.420 56.543 56.048 0.126 0.000 1.345 115 H CB -0.546 29.356 29.762 0.232 0.000 1.393 115 H HN 0.155 nan 8.280 nan 0.000 0.520 116 L N 0.166 121.432 121.223 0.071 0.000 2.017 116 L HA -0.125 4.269 4.340 0.091 0.000 0.208 116 L C 2.336 179.192 176.870 -0.024 0.000 1.073 116 L CA 1.143 55.942 54.840 -0.069 0.000 0.745 116 L CB -0.671 41.436 42.059 0.080 0.000 0.894 116 L HN 0.012 nan 8.230 nan 0.000 0.432 117 V N -0.501 119.399 119.914 -0.024 0.000 2.343 117 V HA -0.325 3.849 4.120 0.091 0.000 0.247 117 V C 2.584 178.703 176.094 0.042 0.000 1.051 117 V CA 1.973 64.304 62.300 0.052 0.000 1.036 117 V CB -0.987 30.830 31.823 -0.011 0.000 0.654 117 V HN 0.647 nan 8.190 nan 0.000 0.451 118 H N -0.727 118.354 119.070 0.019 0.000 2.293 118 H HA -0.232 4.379 4.556 0.091 0.000 0.300 118 H C 2.314 177.646 175.328 0.006 0.000 1.082 118 H CA 2.468 58.537 56.048 0.034 0.000 1.308 118 H CB -0.210 29.604 29.762 0.087 0.000 1.375 118 H HN 0.411 nan 8.280 nan 0.000 0.495 119 F N 0.780 120.620 119.950 -0.183 0.000 2.069 119 F HA -0.272 4.309 4.527 0.090 0.000 0.298 119 F C 2.008 177.556 175.800 -0.421 0.000 1.113 119 F CA 1.837 59.641 58.000 -0.326 0.000 1.214 119 F CB -0.857 37.780 39.000 -0.604 0.000 0.978 119 F HN 0.126 nan 8.300 nan 0.000 0.474 120 Y N -1.090 118.963 120.300 -0.411 0.000 2.176 120 Y HA -0.116 4.488 4.550 0.090 0.000 0.291 120 Y C 2.472 178.079 175.900 -0.488 0.000 1.122 120 Y CA 2.023 59.784 58.100 -0.564 0.000 1.128 120 Y CB -0.562 37.449 38.460 -0.749 0.000 1.005 120 Y HN 0.124 nan 8.280 nan 0.000 0.509 121 H N -1.585 117.439 119.070 -0.077 0.000 2.595 121 H HA 0.150 4.760 4.556 0.090 0.000 0.265 121 H C 1.565 176.854 175.328 -0.065 0.000 0.953 121 H CA 0.529 56.507 56.048 -0.117 0.000 1.197 121 H CB 0.345 29.969 29.762 -0.231 0.000 1.438 121 H HN 0.218 nan 8.280 nan 0.000 0.531 122 L N -1.259 119.886 121.223 -0.131 0.000 2.349 122 L HA 0.077 4.472 4.340 0.091 0.000 0.200 122 L C 1.980 178.583 176.870 -0.444 0.000 1.064 122 L CA 0.760 55.422 54.840 -0.296 0.000 0.821 122 L CB -0.151 41.702 42.059 -0.343 0.000 1.027 122 L HN 0.359 nan 8.230 nan 0.000 0.476 123 H N -0.248 118.466 119.070 -0.593 0.000 2.451 123 H HA 0.114 4.726 4.556 0.093 0.000 0.294 123 H C 2.263 177.457 175.328 -0.223 0.000 1.028 123 H CA 0.711 56.503 56.048 -0.427 0.000 1.349 123 H CB 0.635 30.177 29.762 -0.366 0.000 1.444 123 H HN 0.250 nan 8.280 nan 0.000 0.538 124 A N 1.178 123.843 122.820 -0.259 0.000 1.940 124 A HA -0.154 4.220 4.320 0.091 0.000 0.219 124 A C 2.191 179.764 177.584 -0.017 0.000 1.176 124 A CA 1.100 52.982 52.037 -0.259 0.000 0.631 124 A CB -0.805 17.977 19.000 -0.364 0.000 0.814 124 A HN 0.421 nan 8.150 nan 0.000 0.446 125 L N -0.343 120.912 121.223 0.053 0.000 2.450 125 L HA -0.140 4.254 4.340 0.091 0.000 0.224 125 L C 1.148 178.124 176.870 0.177 0.000 1.149 125 L CA 0.720 55.663 54.840 0.170 0.000 0.816 125 L CB -0.548 41.680 42.059 0.281 0.000 0.932 125 L HN 0.286 nan 8.230 nan 0.000 0.449 126 D N -0.966 119.364 120.400 -0.116 0.000 2.317 126 D HA -0.113 4.582 4.640 0.091 0.000 0.211 126 D C 1.439 177.124 176.300 -1.026 0.000 0.966 126 D CA 1.030 54.723 54.000 -0.512 0.000 0.876 126 D CB 0.073 40.366 40.800 -0.845 0.000 0.927 126 D HN 0.444 nan 8.370 nan 0.000 0.519 127 W N -0.244 120.767 121.300 -0.483 0.000 2.773 127 W HA 0.258 4.972 4.660 0.090 0.000 0.297 127 W C -0.020 176.381 176.519 -0.196 0.000 1.050 127 W CA -0.165 56.782 57.345 -0.664 0.000 1.467 127 W CB 0.658 29.669 29.460 -0.748 0.000 0.977 127 W HN -0.369 nan 8.180 nan 0.000 0.573 128 V N 2.242 122.253 119.914 0.161 0.000 2.409 128 V HA 0.194 4.368 4.120 0.091 0.000 0.291 128 V C -0.727 175.255 176.094 -0.186 0.000 1.020 128 V CA -0.635 61.692 62.300 0.045 0.000 0.848 128 V CB 1.617 33.410 31.823 -0.050 0.000 0.990 128 V HN -0.157 nan 8.190 nan 0.000 0.430 129 D N 4.274 124.469 120.400 -0.341 0.000 2.411 129 D HA 0.211 4.906 4.640 0.091 0.000 0.225 129 D C 0.856 176.616 176.300 -0.900 0.000 1.156 129 D CA -0.062 53.330 54.000 -1.014 0.000 0.874 129 D CB 1.777 42.272 40.800 -0.509 0.000 1.034 129 D HN 0.215 nan 8.370 nan 0.000 0.502 130 V N 3.495 122.648 119.914 -1.269 0.000 2.343 130 V HA -0.250 3.924 4.120 0.091 0.000 0.247 130 V C 2.520 178.320 176.094 -0.491 0.000 1.051 130 V CA 2.447 64.297 62.300 -0.749 0.000 1.036 130 V CB -0.799 30.498 31.823 -0.877 0.000 0.654 130 V HN 0.742 nan 8.190 nan 0.000 0.451 131 T N -0.912 113.409 114.554 -0.388 0.000 2.915 131 T HA -0.095 4.310 4.350 0.091 0.000 0.269 131 T C 1.878 176.493 174.700 -0.142 0.000 1.071 131 T CA 1.242 63.250 62.100 -0.153 0.000 1.132 131 T CB -0.450 68.429 68.868 0.018 0.000 0.878 131 T HN 0.474 nan 8.240 nan 0.000 0.479 132 A N 1.595 124.300 122.820 -0.191 0.000 2.067 132 A HA 0.438 4.813 4.320 0.091 0.000 0.219 132 A C 2.715 180.223 177.584 -0.125 0.000 1.158 132 A CA 1.293 53.252 52.037 -0.131 0.000 0.661 132 A CB -1.147 17.778 19.000 -0.125 0.000 0.801 132 A HN 0.676 nan 8.150 nan 0.000 0.452 133 A N 0.024 122.745 122.820 -0.165 0.000 2.024 133 A HA -0.079 4.295 4.320 0.091 0.000 0.220 133 A C 1.981 179.509 177.584 -0.093 0.000 1.164 133 A CA 1.413 53.370 52.037 -0.135 0.000 0.643 133 A CB -0.571 18.330 19.000 -0.164 0.000 0.806 133 A HN 0.512 nan 8.150 nan 0.000 0.451 134 L N -1.273 119.900 121.223 -0.084 0.000 2.362 134 L HA -0.134 4.261 4.340 0.091 0.000 0.219 134 L C 2.180 179.026 176.870 -0.039 0.000 1.134 134 L CA 1.239 56.048 54.840 -0.051 0.000 0.807 134 L CB -0.289 41.748 42.059 -0.037 0.000 0.927 134 L HN 0.350 nan 8.230 nan 0.000 0.447 135 K N 0.228 120.601 120.400 -0.044 0.000 2.361 135 K HA 0.163 4.537 4.320 0.091 0.000 0.196 135 K C 0.943 177.525 176.600 -0.031 0.000 1.039 135 K CA 0.050 56.317 56.287 -0.032 0.000 1.001 135 K CB 0.161 32.642 32.500 -0.032 0.000 0.795 135 K HN 0.185 nan 8.250 nan 0.000 0.495 136 A N 2.094 124.890 122.820 -0.040 0.000 2.445 136 A HA 0.007 4.381 4.320 0.091 0.000 0.242 136 A C -0.614 176.955 177.584 -0.025 0.000 1.075 136 A CA -0.195 51.821 52.037 -0.036 0.000 0.777 136 A CB 0.175 19.146 19.000 -0.048 0.000 1.013 136 A HN 0.218 nan 8.150 nan 0.000 0.493 137 D N 1.887 122.276 120.400 -0.019 0.000 2.295 137 D HA 0.422 5.116 4.640 0.091 0.000 0.248 137 D C -1.782 174.510 176.300 -0.014 0.000 1.154 137 D CA -1.575 52.417 54.000 -0.013 0.000 0.857 137 D CB 1.167 41.962 40.800 -0.008 0.000 1.117 137 D HN 0.150 nan 8.370 nan 0.000 0.468 138 P HA -0.124 nan 4.420 nan 0.000 0.218 138 P C 0.757 178.053 177.300 -0.007 0.000 1.148 138 P CA 0.765 63.858 63.100 -0.013 0.000 0.822 138 P CB 0.216 31.910 31.700 -0.010 0.000 0.784 139 N N -0.064 118.634 118.700 -0.004 0.000 2.084 139 N HA -0.125 4.669 4.740 0.091 0.000 0.190 139 N C 1.505 177.015 175.510 0.001 0.000 1.030 139 N CA 1.262 54.312 53.050 -0.000 0.000 0.849 139 N CB -0.514 37.973 38.487 0.000 0.000 1.012 139 N HN 0.260 nan 8.380 nan 0.000 0.423 140 K N 0.881 121.281 120.400 -0.000 0.000 2.147 140 K HA 0.038 4.413 4.320 0.091 0.000 0.205 140 K C 2.086 178.689 176.600 0.004 0.000 1.049 140 K CA 1.045 57.334 56.287 0.003 0.000 0.936 140 K CB -0.076 32.425 32.500 0.002 0.000 0.722 140 K HN 0.127 nan 8.250 nan 0.000 0.446 141 A N 1.575 124.393 122.820 -0.003 0.000 1.898 141 A HA -0.099 4.275 4.320 0.091 0.000 0.216 141 A C 2.382 179.968 177.584 0.002 0.000 1.181 141 A CA 1.755 53.788 52.037 -0.006 0.000 0.620 141 A CB -0.637 18.350 19.000 -0.022 0.000 0.819 141 A HN 0.318 nan 8.150 nan 0.000 0.442 142 A N 0.244 123.066 122.820 0.003 0.000 1.902 142 A HA -0.185 4.190 4.320 0.091 0.000 0.217 142 A C 2.102 179.695 177.584 0.015 0.000 1.181 142 A CA 2.219 54.262 52.037 0.011 0.000 0.623 142 A CB -0.495 18.511 19.000 0.009 0.000 0.818 142 A HN 0.614 nan 8.150 nan 0.000 0.443 143 K N -0.293 120.115 120.400 0.012 0.000 2.032 143 K HA -0.109 4.266 4.320 0.091 0.000 0.209 143 K C 1.932 178.543 176.600 0.019 0.000 1.048 143 K CA 1.702 57.997 56.287 0.013 0.000 0.927 143 K CB -0.432 32.074 32.500 0.011 0.000 0.712 143 K HN 0.384 nan 8.250 nan 0.000 0.441 144 L N 0.469 121.706 121.223 0.024 0.000 2.042 144 L HA -0.165 4.230 4.340 0.091 0.000 0.210 144 L C 2.425 179.319 176.870 0.040 0.000 1.076 144 L CA 1.678 56.540 54.840 0.036 0.000 0.749 144 L CB -0.482 41.603 42.059 0.043 0.000 0.893 144 L HN 0.407 nan 8.230 nan 0.000 0.432 145 A N -0.341 122.501 122.820 0.037 0.000 1.908 145 A HA -0.215 4.160 4.320 0.091 0.000 0.218 145 A C 2.390 179.998 177.584 0.040 0.000 1.181 145 A CA 1.688 53.754 52.037 0.049 0.000 0.627 145 A CB -0.991 18.041 19.000 0.053 0.000 0.818 145 A HN 0.561 nan 8.150 nan 0.000 0.445 146 A N -0.102 122.734 122.820 0.027 0.000 2.125 146 A HA -0.023 4.352 4.320 0.091 0.000 0.219 146 A C 2.250 179.840 177.584 0.011 0.000 1.156 146 A CA 2.060 54.107 52.037 0.017 0.000 0.671 146 A CB -0.608 18.399 19.000 0.012 0.000 0.794 146 A HN 1.078 nan 8.150 nan 0.000 0.459 147 S N -1.015 114.695 115.700 0.016 0.000 2.540 147 S HA 0.246 4.771 4.470 0.091 0.000 0.218 147 S C 1.109 175.714 174.600 0.008 0.000 0.977 147 S CA 0.341 58.546 58.200 0.009 0.000 0.918 147 S CB -0.446 62.762 63.200 0.012 0.000 0.806 147 S HN 0.895 nan 8.310 nan 0.000 0.496 148 I N -2.842 117.740 120.570 0.019 0.000 4.338 148 I HA 0.774 4.999 4.170 0.091 0.000 0.329 148 I C 0.079 176.200 176.117 0.006 0.000 1.378 148 I CA -0.606 60.704 61.300 0.017 0.000 1.170 148 I CB 0.857 38.889 38.000 0.052 0.000 1.206 148 I HN 0.277 nan 8.210 nan 0.000 0.432 149 A N 0.901 123.725 122.820 0.006 0.000 2.610 149 A HA 0.814 5.189 4.320 0.091 0.000 0.291 149 A C -2.955 174.620 177.584 -0.015 0.000 1.086 149 A CA -1.152 50.880 52.037 -0.008 0.000 0.677 149 A CB 0.235 19.249 19.000 0.024 0.000 1.278 149 A HN -0.017 nan 8.150 nan 0.000 0.414 150 P HA 0.384 nan 4.420 nan 0.000 0.268 150 P C -0.043 177.247 177.300 -0.016 0.000 1.208 150 P CA 0.278 63.358 63.100 -0.033 0.000 0.777 150 P CB 0.533 32.203 31.700 -0.050 0.000 0.875 151 A N 3.399 126.212 122.820 -0.012 0.000 2.520 151 A HA 0.394 4.768 4.320 0.091 0.000 0.245 151 A C 0.466 178.050 177.584 0.000 0.000 1.072 151 A CA 0.267 52.303 52.037 -0.001 0.000 0.761 151 A CB -0.370 18.628 19.000 -0.003 0.000 1.004 151 A HN 0.692 nan 8.150 nan 0.000 0.499 152 R N 2.215 122.722 120.500 0.012 0.000 2.604 152 R HA 0.420 4.814 4.340 0.091 0.000 0.261 152 R C -2.880 173.438 176.300 0.030 0.000 1.080 152 R CA -1.347 54.763 56.100 0.018 0.000 0.917 152 R CB 0.794 31.102 30.300 0.014 0.000 1.252 152 R HN 0.347 nan 8.270 nan 0.000 0.456 153 P HA -0.099 nan 4.420 nan 0.000 0.218 153 P C 1.304 178.627 177.300 0.039 0.000 1.149 153 P CA 1.775 64.891 63.100 0.027 0.000 0.817 153 P CB -0.069 31.643 31.700 0.021 0.000 0.785 154 G N -0.025 108.808 108.800 0.055 0.000 2.498 154 G HA2 -0.205 3.810 3.960 0.091 0.000 0.219 154 G HA3 -0.205 3.810 3.960 0.091 0.000 0.219 154 G C 1.260 176.221 174.900 0.102 0.000 1.119 154 G CA 0.405 45.553 45.100 0.081 0.000 0.766 154 G HN 0.259 nan 8.290 nan 0.000 0.552 155 N N 0.075 118.831 118.700 0.094 0.000 2.230 155 N HA 0.102 4.897 4.740 0.091 0.000 0.202 155 N C 0.943 176.480 175.510 0.046 0.000 1.119 155 N CA 0.143 53.247 53.050 0.090 0.000 0.851 155 N CB 0.638 39.192 38.487 0.111 0.000 0.990 155 N HN 0.337 nan 8.380 nan 0.000 0.497 156 S N -0.589 115.132 115.700 0.035 0.000 2.593 156 S HA 0.429 4.953 4.470 0.091 0.000 0.269 156 S C 1.619 176.227 174.600 0.014 0.000 1.334 156 S CA -0.174 58.038 58.200 0.021 0.000 1.015 156 S CB 1.528 64.739 63.200 0.018 0.000 0.912 156 S HN 0.177 nan 8.310 nan 0.000 0.541 157 A N 2.110 124.936 122.820 0.009 0.000 1.917 157 A HA -0.174 4.201 4.320 0.091 0.000 0.219 157 A C 2.173 179.758 177.584 0.003 0.000 1.182 157 A CA 2.013 54.052 52.037 0.004 0.000 0.633 157 A CB -1.040 17.962 19.000 0.003 0.000 0.819 157 A HN 1.019 nan 8.150 nan 0.000 0.448 158 K N -0.257 120.146 120.400 0.005 0.000 2.057 158 K HA -0.049 4.326 4.320 0.091 0.000 0.207 158 K C 2.063 178.666 176.600 0.005 0.000 1.049 158 K CA 1.431 57.721 56.287 0.005 0.000 0.931 158 K CB -0.398 32.105 32.500 0.006 0.000 0.714 158 K HN 0.309 nan 8.250 nan 0.000 0.440 159 A N 1.676 124.501 122.820 0.008 0.000 1.898 159 A HA -0.042 4.333 4.320 0.091 0.000 0.216 159 A C 2.190 179.776 177.584 0.003 0.000 1.181 159 A CA 1.187 53.229 52.037 0.009 0.000 0.620 159 A CB -0.558 18.454 19.000 0.021 0.000 0.819 159 A HN 0.327 nan 8.150 nan 0.000 0.442 160 L N -0.773 120.449 121.223 -0.001 0.000 2.093 160 L HA -0.165 4.230 4.340 0.091 0.000 0.208 160 L C 2.576 179.436 176.870 -0.017 0.000 1.085 160 L CA 1.808 56.638 54.840 -0.016 0.000 0.755 160 L CB -0.419 41.627 42.059 -0.022 0.000 0.904 160 L HN 0.461 nan 8.230 nan 0.000 0.435 161 K N 0.698 121.093 120.400 -0.009 0.000 2.057 161 K HA -0.159 4.215 4.320 0.091 0.000 0.207 161 K C 2.166 178.763 176.600 -0.004 0.000 1.049 161 K CA 1.342 57.624 56.287 -0.007 0.000 0.931 161 K CB -0.118 32.380 32.500 -0.003 0.000 0.714 161 K HN 0.223 nan 8.250 nan 0.000 0.440 162 A N 0.429 123.248 122.820 -0.002 0.000 1.908 162 A HA -0.119 4.256 4.320 0.091 0.000 0.218 162 A C 2.248 179.832 177.584 -0.001 0.000 1.181 162 A CA 1.755 53.793 52.037 0.001 0.000 0.627 162 A CB -0.693 18.308 19.000 0.001 0.000 0.818 162 A HN 0.177 nan 8.150 nan 0.000 0.445 163 V N -0.194 119.715 119.914 -0.008 0.000 2.307 163 V HA -0.307 3.867 4.120 0.091 0.000 0.245 163 V C 2.719 178.803 176.094 -0.017 0.000 1.045 163 V CA 2.300 64.593 62.300 -0.013 0.000 1.024 163 V CB -0.773 31.037 31.823 -0.021 0.000 0.651 163 V HN 0.762 nan 8.190 nan 0.000 0.449 164 Q N -0.378 119.409 119.800 -0.021 0.000 2.096 164 Q HA -0.270 4.124 4.340 0.091 0.000 0.204 164 Q C 1.960 177.959 176.000 -0.002 0.000 0.982 164 Q CA 2.112 57.902 55.803 -0.022 0.000 0.850 164 Q CB -0.120 28.603 28.738 -0.025 0.000 0.901 164 Q HN 0.632 nan 8.270 nan 0.000 0.422 165 D N 0.240 120.643 120.400 0.005 0.000 2.117 165 D HA -0.137 4.558 4.640 0.091 0.000 0.197 165 D C 1.696 178.016 176.300 0.034 0.000 0.987 165 D CA 1.114 55.124 54.000 0.018 0.000 0.829 165 D CB -0.043 40.766 40.800 0.015 0.000 0.961 165 D HN 0.220 nan 8.370 nan 0.000 0.460 166 K N -0.061 120.358 120.400 0.032 0.000 2.032 166 K HA -0.143 4.232 4.320 0.091 0.000 0.209 166 K C 2.068 178.717 176.600 0.081 0.000 1.048 166 K CA 0.622 56.939 56.287 0.050 0.000 0.927 166 K CB -0.263 32.253 32.500 0.027 0.000 0.712 166 K HN 0.033 nan 8.250 nan 0.000 0.441 167 L N 1.755 123.006 121.223 0.047 0.000 2.093 167 L HA -0.165 4.230 4.340 0.091 0.000 0.208 167 L C 2.196 179.142 176.870 0.127 0.000 1.085 167 L CA 1.752 56.631 54.840 0.065 0.000 0.755 167 L CB -0.315 41.730 42.059 -0.023 0.000 0.904 167 L HN 0.039 nan 8.230 nan 0.000 0.435 168 K N -0.570 119.875 120.400 0.075 0.000 2.026 168 K HA -0.170 4.205 4.320 0.091 0.000 0.208 168 K C 2.011 178.664 176.600 0.088 0.000 1.048 168 K CA 1.384 57.710 56.287 0.064 0.000 0.929 168 K CB -0.283 32.237 32.500 0.033 0.000 0.713 168 K HN 0.418 nan 8.250 nan 0.000 0.439 169 A N 0.733 123.613 122.820 0.099 0.000 1.940 169 A HA -0.175 4.200 4.320 0.091 0.000 0.219 169 A C 2.007 179.671 177.584 0.134 0.000 1.176 169 A CA 1.425 53.520 52.037 0.097 0.000 0.631 169 A CB -0.816 18.240 19.000 0.093 0.000 0.814 169 A HN 0.536 nan 8.150 nan 0.000 0.446 170 F N 0.611 120.585 119.950 0.039 0.000 2.075 170 F HA -0.152 4.429 4.527 0.091 0.000 0.297 170 F C 2.284 178.120 175.800 0.060 0.000 1.113 170 F CA 2.106 60.142 58.000 0.059 0.000 1.218 170 F CB -0.365 38.689 39.000 0.090 0.000 0.984 170 F HN 0.022 nan 8.300 nan 0.000 0.472 171 V N 0.468 120.482 119.914 0.166 0.000 2.407 171 V HA -0.292 3.882 4.120 0.091 0.000 0.248 171 V C 2.081 178.157 176.094 -0.031 0.000 1.055 171 V CA 2.305 64.635 62.300 0.050 0.000 1.049 171 V CB -0.703 31.181 31.823 0.102 0.000 0.662 171 V HN 0.376 nan 8.190 nan 0.000 0.455 172 E N 0.331 120.527 120.200 -0.007 0.000 2.427 172 E HA -0.109 4.296 4.350 0.091 0.000 0.196 172 E C 2.227 178.801 176.600 -0.044 0.000 1.028 172 E CA 1.023 57.413 56.400 -0.017 0.000 0.864 172 E CB -0.104 29.598 29.700 0.003 0.000 0.813 172 E HN 0.759 nan 8.360 nan 0.000 0.514 173 S N -0.454 115.195 115.700 -0.084 0.000 2.474 173 S HA -0.018 4.506 4.470 0.091 0.000 0.235 173 S C 1.829 176.360 174.600 -0.115 0.000 0.997 173 S CA 0.741 58.880 58.200 -0.103 0.000 0.949 173 S CB -0.053 63.057 63.200 -0.150 0.000 0.766 173 S HN 0.368 nan 8.310 nan 0.000 0.517 174 G N 0.463 109.185 108.800 -0.129 0.000 2.179 174 G HA2 -0.261 3.754 3.960 0.091 0.000 0.260 174 G HA3 -0.261 3.754 3.960 0.091 0.000 0.260 174 G C -0.037 174.781 174.900 -0.137 0.000 0.977 174 G CA 0.332 45.369 45.100 -0.105 0.000 0.641 174 G HN 0.629 nan 8.290 nan 0.000 0.533 175 Q N -0.031 119.630 119.800 -0.231 0.000 2.563 175 Q HA 0.569 4.963 4.340 0.091 0.000 0.232 175 Q C 0.975 176.718 176.000 -0.428 0.000 1.106 175 Q CA -0.719 54.936 55.803 -0.247 0.000 0.913 175 Q CB 0.852 29.467 28.738 -0.204 0.000 1.175 175 Q HN 0.217 nan 8.270 nan 0.000 0.540 176 L N 1.224 122.322 121.223 -0.209 0.000 2.478 176 L HA 0.020 4.414 4.340 0.091 0.000 0.223 176 L C 1.435 178.425 176.870 0.200 0.000 1.140 176 L CA 1.441 56.261 54.840 -0.033 0.000 0.842 176 L CB -0.855 41.277 42.059 0.122 0.000 0.953 176 L HN 0.873 nan 8.230 nan 0.000 0.452 177 G N 1.280 110.125 108.800 0.074 0.000 2.629 177 G HA2 -0.436 3.579 3.960 0.091 0.000 0.313 177 G HA3 -0.436 3.579 3.960 0.091 0.000 0.313 177 G C 1.140 176.044 174.900 0.007 0.000 1.217 177 G CA 0.653 45.814 45.100 0.102 0.000 0.994 177 G HN 0.506 nan 8.290 nan 0.000 0.549 178 I N -1.883 118.599 120.570 -0.146 0.000 3.083 178 I HA 0.249 4.473 4.170 0.091 0.000 0.273 178 I C 1.992 177.922 176.117 -0.313 0.000 1.297 178 I CA 1.683 62.809 61.300 -0.291 0.000 1.452 178 I CB -0.334 37.433 38.000 -0.389 0.000 1.078 178 I HN 0.187 nan 8.210 nan 0.000 0.484 179 F N 1.156 121.173 119.950 0.112 0.000 2.695 179 F HA 0.235 4.817 4.527 0.092 0.000 0.303 179 F C 1.219 176.999 175.800 -0.032 0.000 1.091 179 F CA -0.488 57.545 58.000 0.055 0.000 1.300 179 F CB -0.894 38.208 39.000 0.170 0.000 1.071 179 F HN -0.143 nan 8.300 nan 0.000 0.578 180 T N 2.834 117.453 114.554 0.109 0.000 2.866 180 T HA -0.083 4.321 4.350 0.091 0.000 0.293 180 T C 0.633 175.323 174.700 -0.015 0.000 1.005 180 T CA 0.393 62.516 62.100 0.037 0.000 1.162 180 T CB -0.175 68.702 68.868 0.016 0.000 0.968 180 T HN 0.286 nan 8.240 nan 0.000 0.530 181 N N -0.505 118.178 118.700 -0.028 0.000 2.741 181 N HA -0.173 4.621 4.740 0.091 0.000 0.251 181 N C 0.217 175.669 175.510 -0.098 0.000 1.112 181 N CA 0.882 53.910 53.050 -0.037 0.000 0.750 181 N CB -1.616 36.869 38.487 -0.003 0.000 1.119 181 N HN 0.947 nan 8.380 nan 0.000 0.561 182 A N -0.276 122.400 122.820 -0.240 0.000 2.520 182 A HA 0.155 4.530 4.320 0.091 0.000 0.235 182 A C 1.147 178.505 177.584 -0.377 0.000 1.065 182 A CA 0.077 51.809 52.037 -0.507 0.000 0.764 182 A CB 0.105 18.430 19.000 -1.125 0.000 1.002 182 A HN 0.226 nan 8.150 nan 0.000 0.502 183 Y N 1.559 121.646 120.300 -0.355 0.000 2.403 183 Y HA -0.178 4.426 4.550 0.091 0.000 0.291 183 Y C 1.695 177.509 175.900 -0.143 0.000 1.143 183 Y CA 1.697 59.722 58.100 -0.125 0.000 1.257 183 Y CB -0.900 37.577 38.460 0.028 0.000 0.984 183 Y HN 0.817 nan 8.280 nan 0.000 0.550 184 F N -1.749 118.125 119.950 -0.127 0.000 2.789 184 F HA 0.251 4.832 4.527 0.090 0.000 0.300 184 F C 0.369 176.060 175.800 -0.183 0.000 1.132 184 F CA -0.846 56.893 58.000 -0.435 0.000 1.404 184 F CB -1.248 37.169 39.000 -0.971 0.000 1.114 184 F HN -0.291 nan 8.300 nan 0.000 0.584 185 L N 2.199 123.347 121.223 -0.125 0.000 2.513 185 L HA 0.320 4.714 4.340 0.091 0.000 0.272 185 L C 1.445 178.333 176.870 0.030 0.000 1.187 185 L CA 0.776 55.613 54.840 -0.005 0.000 0.895 185 L CB 0.067 42.084 42.059 -0.070 0.000 1.147 185 L HN 0.633 nan 8.230 nan 0.000 0.483 186 G N 2.042 110.870 108.800 0.047 0.000 2.176 186 G HA2 -0.043 3.972 3.960 0.091 0.000 0.253 186 G HA3 -0.043 3.972 3.960 0.091 0.000 0.253 186 G C 0.543 175.469 174.900 0.044 0.000 0.979 186 G CA 0.027 45.147 45.100 0.033 0.000 0.641 186 G HN 1.487 nan 8.290 nan 0.000 0.530 187 G N -1.272 107.568 108.800 0.067 0.000 2.690 187 G HA2 0.407 4.422 3.960 0.091 0.000 0.686 187 G HA3 0.407 4.422 3.960 0.091 0.000 0.686 187 G C -0.896 174.096 174.900 0.153 0.000 1.277 187 G CA 0.390 45.544 45.100 0.090 0.000 0.799 187 G HN 2.038 nan 8.290 nan 0.000 0.613 188 H N 0.956 120.087 119.070 0.101 0.000 3.087 188 H HA 0.309 4.919 4.556 0.091 0.000 0.348 188 H C 1.105 176.586 175.328 0.254 0.000 1.092 188 H CA -0.511 55.639 56.048 0.170 0.000 1.285 188 H CB 1.336 31.230 29.762 0.221 0.000 1.875 188 H HN 0.567 nan 8.280 nan 0.000 0.512 189 K N 2.363 122.960 120.400 0.327 0.000 2.211 189 K HA -0.063 4.312 4.320 0.091 0.000 0.204 189 K C 1.531 178.465 176.600 0.556 0.000 1.047 189 K CA 1.317 57.819 56.287 0.359 0.000 0.935 189 K CB 0.232 32.859 32.500 0.211 0.000 0.728 189 K HN 0.478 nan 8.250 nan 0.000 0.452 190 A N 0.252 123.507 122.820 0.724 0.000 2.208 190 A HA -0.025 4.350 4.320 0.091 0.000 0.209 190 A C 0.008 177.654 177.584 0.105 0.000 1.161 190 A CA 0.308 52.603 52.037 0.429 0.000 0.782 190 A CB -0.089 19.071 19.000 0.266 0.000 0.816 190 A HN 0.138 nan 8.150 nan 0.000 0.477 191 Y N -0.396 120.025 120.300 0.203 0.000 2.404 191 Y HA 0.355 4.959 4.550 0.091 0.000 0.344 191 Y C 0.490 176.545 175.900 0.259 0.000 0.970 191 Y CA -0.384 57.808 58.100 0.152 0.000 1.180 191 Y CB 0.552 39.083 38.460 0.119 0.000 1.138 191 Y HN 0.291 nan 8.280 nan 0.000 0.510 192 Y N 1.108 121.485 120.300 0.129 0.000 2.497 192 Y HA 0.201 4.807 4.550 0.092 0.000 0.265 192 Y C 0.646 176.412 175.900 -0.224 0.000 1.111 192 Y CA -0.703 57.328 58.100 -0.116 0.000 1.288 192 Y CB -0.289 37.932 38.460 -0.398 0.000 1.082 192 Y HN 0.331 nan 8.280 nan 0.000 0.536 193 L N 3.027 124.205 121.223 -0.074 0.000 2.453 193 L HA 0.168 4.562 4.340 0.091 0.000 0.272 193 L C -2.040 174.664 176.870 -0.275 0.000 1.182 193 L CA -1.785 52.837 54.840 -0.363 0.000 0.858 193 L CB -0.005 41.927 42.059 -0.211 0.000 1.120 193 L HN -0.143 nan 8.230 nan 0.000 0.474 194 P HA 0.063 nan 4.420 nan 0.000 0.267 194 P C -2.033 175.179 177.300 -0.145 0.000 1.200 194 P CA -1.022 61.958 63.100 -0.200 0.000 0.772 194 P CB 0.133 31.727 31.700 -0.176 0.000 0.855 195 P HA -0.226 nan 4.420 nan 0.000 0.216 195 P C 1.162 178.411 177.300 -0.085 0.000 1.154 195 P CA 1.587 64.635 63.100 -0.086 0.000 0.865 195 P CB 0.018 31.682 31.700 -0.061 0.000 0.789 196 E N -0.923 119.236 120.200 -0.067 0.000 2.118 196 E HA -0.126 4.279 4.350 0.091 0.000 0.195 196 E C 1.960 178.524 176.600 -0.060 0.000 0.992 196 E CA 0.961 57.330 56.400 -0.051 0.000 0.804 196 E CB -1.140 28.546 29.700 -0.023 0.000 0.741 196 E HN 0.066 nan 8.360 nan 0.000 0.458 197 V N 1.491 121.358 119.914 -0.079 0.000 2.453 197 V HA -0.190 3.985 4.120 0.091 0.000 0.247 197 V C 1.726 177.773 176.094 -0.077 0.000 1.048 197 V CA 1.371 63.631 62.300 -0.066 0.000 1.049 197 V CB -0.473 31.286 31.823 -0.107 0.000 0.672 197 V HN 0.292 nan 8.190 nan 0.000 0.457 198 N N 0.393 119.029 118.700 -0.107 0.000 2.104 198 N HA -0.166 4.628 4.740 0.091 0.000 0.190 198 N C 1.753 177.184 175.510 -0.131 0.000 1.024 198 N CA 1.453 54.428 53.050 -0.125 0.000 0.853 198 N CB -0.380 38.009 38.487 -0.164 0.000 1.008 198 N HN 0.375 nan 8.380 nan 0.000 0.424 199 L N 1.559 122.711 121.223 -0.119 0.000 2.027 199 L HA 0.005 4.399 4.340 0.091 0.000 0.206 199 L C 2.059 178.846 176.870 -0.138 0.000 1.074 199 L CA 1.193 55.963 54.840 -0.117 0.000 0.745 199 L CB -0.660 41.345 42.059 -0.090 0.000 0.898 199 L HN 0.066 nan 8.230 nan 0.000 0.433 200 I N -0.169 120.313 120.570 -0.146 0.000 2.127 200 I HA -0.343 3.882 4.170 0.091 0.000 0.241 200 I C 2.590 178.459 176.117 -0.412 0.000 1.075 200 I CA 1.450 62.591 61.300 -0.265 0.000 1.334 200 I CB -0.743 37.164 38.000 -0.156 0.000 1.040 200 I HN 0.375 nan 8.210 nan 0.000 0.405 201 A N -0.015 122.716 122.820 -0.149 0.000 1.933 201 A HA -0.184 4.190 4.320 0.091 0.000 0.218 201 A C 2.369 179.998 177.584 0.075 0.000 1.175 201 A CA 2.323 54.385 52.037 0.043 0.000 0.628 201 A CB -0.989 18.080 19.000 0.114 0.000 0.814 201 A HN 0.400 nan 8.150 nan 0.000 0.444 202 T N 0.111 114.640 114.554 -0.042 0.000 2.777 202 T HA 0.034 4.439 4.350 0.091 0.000 0.266 202 T C 2.251 176.968 174.700 0.027 0.000 1.040 202 T CA 1.372 63.448 62.100 -0.040 0.000 1.141 202 T CB -0.406 68.369 68.868 -0.155 0.000 0.868 202 T HN 0.591 nan 8.240 nan 0.000 0.444 203 A N 1.261 124.048 122.820 -0.056 0.000 1.908 203 A HA -0.211 4.164 4.320 0.091 0.000 0.218 203 A C 1.903 179.555 177.584 0.114 0.000 1.181 203 A CA 1.893 53.921 52.037 -0.014 0.000 0.627 203 A CB -0.975 17.976 19.000 -0.083 0.000 0.818 203 A HN 0.727 nan 8.150 nan 0.000 0.445 204 H N -3.546 115.572 119.070 0.081 0.000 2.389 204 H HA -0.123 4.488 4.556 0.091 0.000 0.299 204 H C 2.026 177.238 175.328 -0.192 0.000 1.081 204 H CA 1.315 57.365 56.048 0.004 0.000 1.345 204 H CB -0.187 29.581 29.762 0.011 0.000 1.393 204 H HN 0.669 nan 8.280 nan 0.000 0.520 205 Y N 1.909 122.164 120.300 -0.074 0.000 2.114 205 Y HA -0.277 4.328 4.550 0.091 0.000 0.282 205 Y C 2.100 178.055 175.900 0.092 0.000 1.165 205 Y CA 1.452 59.538 58.100 -0.023 0.000 1.148 205 Y CB -0.547 38.005 38.460 0.153 0.000 0.972 205 Y HN 0.059 nan 8.280 nan 0.000 0.504 206 L N -0.026 121.408 121.223 0.352 0.000 2.017 206 L HA -0.204 4.190 4.340 0.091 0.000 0.208 206 L C 2.454 179.350 176.870 0.043 0.000 1.073 206 L CA 1.791 56.754 54.840 0.205 0.000 0.745 206 L CB -0.676 41.466 42.059 0.138 0.000 0.894 206 L HN 0.251 nan 8.230 nan 0.000 0.432 207 E N 0.327 120.533 120.200 0.010 0.000 2.085 207 E HA -0.257 4.147 4.350 0.091 0.000 0.194 207 E C 2.265 178.704 176.600 -0.268 0.000 0.994 207 E CA 1.272 57.612 56.400 -0.100 0.000 0.801 207 E CB -0.207 29.550 29.700 0.095 0.000 0.743 207 E HN 0.523 nan 8.360 nan 0.000 0.453 208 A N 1.033 123.708 122.820 -0.241 0.000 2.015 208 A HA -0.118 4.256 4.320 0.091 0.000 0.219 208 A C 2.146 179.699 177.584 -0.051 0.000 1.163 208 A CA 0.790 52.634 52.037 -0.322 0.000 0.646 208 A CB -0.473 18.342 19.000 -0.308 0.000 0.806 208 A HN 0.133 nan 8.150 nan 0.000 0.448 209 L N -1.508 119.716 121.223 0.002 0.000 2.131 209 L HA -0.186 4.209 4.340 0.091 0.000 0.210 209 L C 2.540 179.379 176.870 -0.052 0.000 1.092 209 L CA 1.265 56.027 54.840 -0.130 0.000 0.759 209 L CB -0.600 41.373 42.059 -0.144 0.000 0.903 209 L HN 0.539 nan 8.230 nan 0.000 0.435 210 H N -1.590 117.376 119.070 -0.173 0.000 2.355 210 H HA -0.108 4.503 4.556 0.091 0.000 0.303 210 H C 2.181 177.396 175.328 -0.188 0.000 1.061 210 H CA 1.224 57.179 56.048 -0.155 0.000 1.368 210 H CB 0.212 29.892 29.762 -0.136 0.000 1.412 210 H HN 0.196 nan 8.280 nan 0.000 0.523 211 M N 1.952 121.437 119.600 -0.192 0.000 2.213 211 M HA -0.175 4.360 4.480 0.091 0.000 0.263 211 M C 2.272 178.490 176.300 -0.137 0.000 1.062 211 M CA 1.507 56.634 55.300 -0.288 0.000 1.105 211 M CB -0.100 32.054 32.600 -0.744 0.000 1.385 211 M HN 0.228 nan 8.290 nan 0.000 0.417 212 Q N -1.248 118.497 119.800 -0.092 0.000 2.170 212 Q HA -0.065 4.330 4.340 0.091 0.000 0.203 212 Q C 1.601 177.678 176.000 0.128 0.000 0.976 212 Q CA 2.024 57.846 55.803 0.032 0.000 0.858 212 Q CB -1.461 27.250 28.738 -0.045 0.000 0.907 212 Q HN 0.387 nan 8.270 nan 0.000 0.433 213 V N 1.263 121.186 119.914 0.015 0.000 2.332 213 V HA -0.280 3.894 4.120 0.091 0.000 0.248 213 V C 2.203 178.297 176.094 -0.001 0.000 1.055 213 V CA 2.283 64.578 62.300 -0.009 0.000 1.038 213 V CB -0.611 31.167 31.823 -0.076 0.000 0.651 213 V HN 0.417 nan 8.190 nan 0.000 0.450 214 K N 0.380 120.774 120.400 -0.010 0.000 2.057 214 K HA -0.120 4.254 4.320 0.091 0.000 0.207 214 K C 2.309 178.919 176.600 0.018 0.000 1.049 214 K CA 1.480 57.763 56.287 -0.007 0.000 0.931 214 K CB -0.422 32.063 32.500 -0.024 0.000 0.714 214 K HN 0.481 nan 8.250 nan 0.000 0.440 215 A N 1.522 124.380 122.820 0.064 0.000 1.930 215 A HA -0.077 4.298 4.320 0.091 0.000 0.217 215 A C 2.352 179.985 177.584 0.081 0.000 1.175 215 A CA 1.723 53.824 52.037 0.106 0.000 0.627 215 A CB -0.525 18.598 19.000 0.205 0.000 0.815 215 A HN 0.329 nan 8.150 nan 0.000 0.443 216 A N -1.045 121.803 122.820 0.046 0.000 1.897 216 A HA -0.033 4.341 4.320 0.091 0.000 0.215 216 A C 2.437 179.991 177.584 -0.050 0.000 1.181 216 A CA 1.899 53.878 52.037 -0.097 0.000 0.620 216 A CB -0.922 17.971 19.000 -0.179 0.000 0.821 216 A HN 0.489 nan 8.150 nan 0.000 0.443 217 S N -0.268 115.419 115.700 -0.021 0.000 2.353 217 S HA -0.132 4.392 4.470 0.091 0.000 0.222 217 S C 2.250 176.863 174.600 0.023 0.000 1.035 217 S CA 1.776 59.969 58.200 -0.010 0.000 1.025 217 S CB -0.556 62.639 63.200 -0.007 0.000 0.902 217 S HN 0.849 nan 8.310 nan 0.000 0.440 218 A N 1.574 124.420 122.820 0.043 0.000 1.884 218 A HA -0.216 4.159 4.320 0.091 0.000 0.219 218 A C 2.288 180.011 177.584 0.231 0.000 1.197 218 A CA 2.211 54.325 52.037 0.128 0.000 0.637 218 A CB -0.921 18.062 19.000 -0.030 0.000 0.827 218 A HN 0.688 nan 8.150 nan 0.000 0.450 219 M N -0.508 119.156 119.600 0.106 0.000 2.108 219 M HA -0.149 4.386 4.480 0.091 0.000 0.261 219 M C 2.120 178.351 176.300 -0.116 0.000 1.066 219 M CA 1.813 57.125 55.300 0.020 0.000 1.107 219 M CB -0.205 32.373 32.600 -0.037 0.000 1.356 219 M HN 0.420 nan 8.290 nan 0.000 0.406 220 A N -0.014 122.754 122.820 -0.087 0.000 2.119 220 A HA -0.031 4.343 4.320 0.091 0.000 0.217 220 A C 1.879 179.383 177.584 -0.132 0.000 1.153 220 A CA 0.902 52.869 52.037 -0.116 0.000 0.692 220 A CB -0.930 18.027 19.000 -0.071 0.000 0.799 220 A HN 0.627 nan 8.150 nan 0.000 0.458 221 I N -0.663 119.845 120.570 -0.102 0.000 2.315 221 I HA -0.228 3.996 4.170 0.091 0.000 0.248 221 I C 2.124 178.088 176.117 -0.255 0.000 1.117 221 I CA 1.138 62.366 61.300 -0.119 0.000 1.404 221 I CB -0.115 37.864 38.000 -0.034 0.000 1.071 221 I HN 0.311 nan 8.210 nan 0.000 0.419 222 L N -0.541 120.433 121.223 -0.416 0.000 2.298 222 L HA 0.124 4.519 4.340 0.091 0.000 0.209 222 L C 2.418 178.803 176.870 -0.808 0.000 1.084 222 L CA 0.851 55.333 54.840 -0.597 0.000 0.816 222 L CB -0.643 40.959 42.059 -0.761 0.000 0.967 222 L HN 0.221 nan 8.230 nan 0.000 0.460 223 G N -1.149 107.222 108.800 -0.715 0.000 2.777 223 G HA2 0.267 4.282 3.960 0.091 0.000 0.211 223 G HA3 0.267 4.282 3.960 0.091 0.000 0.211 223 G C 1.323 176.109 174.900 -0.190 0.000 1.149 223 G CA 0.709 45.381 45.100 -0.714 0.000 0.785 223 G HN 0.482 nan 8.290 nan 0.000 0.536 224 G N 0.073 108.788 108.800 -0.141 0.000 2.420 224 G HA2 -0.224 3.790 3.960 0.091 0.000 0.221 224 G HA3 -0.224 3.790 3.960 0.091 0.000 0.221 224 G C 0.351 175.239 174.900 -0.019 0.000 1.117 224 G CA 0.866 45.951 45.100 -0.026 0.000 0.657 224 G HN 1.314 nan 8.290 nan 0.000 0.512 225 K N -0.755 119.635 120.400 -0.017 0.000 2.685 225 K HA 0.568 4.942 4.320 0.091 0.000 0.290 225 K C -2.009 174.581 176.600 -0.016 0.000 1.018 225 K CA -0.755 55.524 56.287 -0.013 0.000 0.860 225 K CB 1.240 33.748 32.500 0.013 0.000 1.498 225 K HN 0.492 nan 8.250 nan 0.000 0.390 226 N N 1.438 120.115 118.700 -0.038 0.000 2.455 226 N HA 0.411 5.206 4.740 0.091 0.000 0.285 226 N C -2.889 172.568 175.510 -0.087 0.000 1.080 226 N CA -0.913 52.099 53.050 -0.064 0.000 0.932 226 N CB 2.019 40.436 38.487 -0.117 0.000 1.610 226 N HN 0.586 nan 8.380 nan 0.000 0.493 227 P HA 0.408 nan 4.420 nan 0.000 0.274 227 P C -1.161 176.128 177.300 -0.019 0.000 1.256 227 P CA 0.354 63.369 63.100 -0.140 0.000 0.795 227 P CB 0.248 31.755 31.700 -0.322 0.000 1.038 228 H N -1.967 117.147 119.070 0.073 0.000 3.194 228 H HA -0.091 4.521 4.556 0.095 0.000 0.347 228 H C 0.082 175.484 175.328 0.122 0.000 1.106 228 H CA 0.275 56.385 56.048 0.104 0.000 1.110 228 H CB -2.228 27.578 29.762 0.073 0.000 1.586 228 H HN 0.582 nan 8.280 nan 0.000 0.391 229 T N -1.080 113.658 114.554 0.307 0.000 2.802 229 T HA 0.350 4.754 4.350 0.091 0.000 0.305 229 T C 0.760 175.645 174.700 0.309 0.000 1.053 229 T CA -0.376 61.895 62.100 0.285 0.000 1.058 229 T CB 2.063 71.146 68.868 0.359 0.000 0.988 229 T HN 0.593 nan 8.240 nan 0.000 0.539 230 Q N 0.629 120.626 119.800 0.328 0.000 3.449 230 Q HA 0.361 4.755 4.340 0.091 0.000 0.272 230 Q C -0.787 175.379 176.000 0.277 0.000 0.787 230 Q CA -0.523 55.433 55.803 0.255 0.000 0.904 230 Q CB 0.097 28.933 28.738 0.164 0.000 1.536 230 Q HN 0.869 nan 8.270 nan 0.000 0.387 231 F N -2.315 117.663 119.950 0.046 0.000 2.975 231 F HA 0.380 4.962 4.527 0.091 0.000 0.366 231 F C 0.068 175.866 175.800 -0.004 0.000 1.071 231 F CA -0.304 57.693 58.000 -0.005 0.000 1.102 231 F CB 0.429 39.393 39.000 -0.059 0.000 1.176 231 F HN -0.013 nan 8.300 nan 0.000 0.545 232 T N 1.718 115.856 114.554 -0.694 0.000 2.875 232 T HA 0.707 5.112 4.350 0.091 0.000 0.284 232 T C -0.274 174.270 174.700 -0.260 0.000 0.995 232 T CA -0.114 61.620 62.100 -0.610 0.000 1.060 232 T CB 2.003 70.511 68.868 -0.601 0.000 0.967 232 T HN 0.631 nan 8.240 nan 0.000 0.476 233 V N -0.834 118.955 119.914 -0.207 0.000 3.159 233 V HA 0.721 4.895 4.120 0.091 0.000 0.308 233 V C -0.210 175.780 176.094 -0.174 0.000 1.190 233 V CA -1.425 60.810 62.300 -0.108 0.000 1.037 233 V CB 1.426 33.246 31.823 -0.005 0.000 1.060 233 V HN 0.796 nan 8.190 nan 0.000 0.437 234 V N 2.410 122.194 119.914 -0.217 0.000 2.599 234 V HA 0.486 4.660 4.120 0.091 0.000 0.300 234 V C 1.709 177.540 176.094 -0.438 0.000 1.034 234 V CA 1.781 63.775 62.300 -0.509 0.000 1.115 234 V CB -0.125 31.049 31.823 -1.083 0.000 0.934 234 V HN 2.044 nan 8.190 nan 0.000 0.485 235 G N 2.844 111.419 108.800 -0.375 0.000 2.194 235 G HA2 0.084 4.099 3.960 0.091 0.000 0.236 235 G HA3 0.084 4.099 3.960 0.091 0.000 0.236 235 G C 0.660 175.518 174.900 -0.071 0.000 0.987 235 G CA 0.089 45.098 45.100 -0.152 0.000 0.635 235 G HN 1.914 nan 8.290 nan 0.000 0.520 236 G N -1.845 106.888 108.800 -0.112 0.000 2.458 236 G HA2 0.423 4.437 3.960 0.091 0.000 0.066 236 G HA3 0.423 4.437 3.960 0.091 0.000 0.066 236 G C -0.621 174.193 174.900 -0.144 0.000 0.986 236 G CA 0.587 45.626 45.100 -0.100 0.000 1.131 236 G HN 1.350 nan 8.290 nan 0.000 0.453 237 C N 0.052 119.274 119.300 -0.130 0.000 2.994 237 C HA 0.744 5.259 4.460 0.091 0.000 0.304 237 C C 1.592 176.476 174.990 -0.177 0.000 1.273 237 C CA 0.319 59.245 59.018 -0.154 0.000 1.537 237 C CB 1.551 29.264 27.740 -0.045 0.000 2.001 237 C HN 1.186 nan 8.230 nan 0.000 0.471 238 S N 0.006 115.631 115.700 -0.124 0.000 2.517 238 S HA 0.010 4.534 4.470 0.091 0.000 0.214 238 S C 0.375 174.845 174.600 -0.217 0.000 0.991 238 S CA 0.439 58.559 58.200 -0.134 0.000 0.906 238 S CB -0.342 62.859 63.200 0.002 0.000 0.789 238 S HN 0.730 nan 8.310 nan 0.000 0.513 239 N N 1.221 119.830 118.700 -0.152 0.000 3.124 239 N HA 0.239 5.033 4.740 0.091 0.000 0.284 239 N C -0.108 175.317 175.510 -0.141 0.000 1.209 239 N CA -0.597 52.407 53.050 -0.076 0.000 1.149 239 N CB -0.590 37.903 38.487 0.011 0.000 1.434 239 N HN 0.284 nan 8.380 nan 0.000 0.529 240 Y N 0.478 120.798 120.300 0.034 0.000 2.256 240 Y HA -0.196 4.409 4.550 0.092 0.000 0.288 240 Y C 2.354 178.255 175.900 0.002 0.000 1.155 240 Y CA 1.289 59.400 58.100 0.019 0.000 1.203 240 Y CB -0.140 38.332 38.460 0.020 0.000 0.980 240 Y HN 0.537 nan 8.280 nan 0.000 0.530 241 Q N -0.013 119.867 119.800 0.133 0.000 2.170 241 Q HA -0.127 4.268 4.340 0.091 0.000 0.203 241 Q C 2.359 178.363 176.000 0.006 0.000 0.976 241 Q CA 1.280 57.120 55.803 0.062 0.000 0.858 241 Q CB -0.494 28.268 28.738 0.041 0.000 0.907 241 Q HN 0.539 nan 8.270 nan 0.000 0.433 242 G N 0.547 109.325 108.800 -0.037 0.000 2.535 242 G HA2 -0.150 3.864 3.960 0.091 0.000 0.218 242 G HA3 -0.150 3.864 3.960 0.091 0.000 0.218 242 G C 1.131 175.980 174.900 -0.085 0.000 1.122 242 G CA 0.298 45.333 45.100 -0.108 0.000 0.769 242 G HN 0.329 nan 8.290 nan 0.000 0.549 243 L N 1.124 122.335 121.223 -0.020 0.000 2.592 243 L HA 0.171 4.565 4.340 0.091 0.000 0.227 243 L C 1.533 178.413 176.870 0.017 0.000 1.127 243 L CA 0.211 55.053 54.840 0.003 0.000 0.884 243 L CB -0.212 41.875 42.059 0.047 0.000 1.065 243 L HN 0.220 nan 8.230 nan 0.000 0.457 244 T N -4.259 110.304 114.554 0.014 0.000 2.927 244 T HA 0.171 4.575 4.350 0.091 0.000 0.281 244 T C 0.932 175.641 174.700 0.015 0.000 0.998 244 T CA -0.714 61.398 62.100 0.021 0.000 1.019 244 T CB 2.316 71.200 68.868 0.026 0.000 1.061 244 T HN -0.024 nan 8.240 nan 0.000 0.518 245 K N 0.289 120.701 120.400 0.019 0.000 2.009 245 K HA -0.177 4.197 4.320 0.091 0.000 0.210 245 K C 1.395 178.009 176.600 0.023 0.000 1.049 245 K CA 2.001 58.301 56.287 0.021 0.000 0.929 245 K CB -0.302 32.210 32.500 0.019 0.000 0.714 245 K HN 0.623 nan 8.250 nan 0.000 0.440 246 D N -0.174 120.237 120.400 0.019 0.000 2.103 246 D HA -0.042 4.653 4.640 0.091 0.000 0.199 246 D C -0.877 175.438 176.300 0.025 0.000 0.978 246 D CA 0.848 54.860 54.000 0.020 0.000 0.829 246 D CB -1.330 39.479 40.800 0.015 0.000 0.981 246 D HN 0.236 nan 8.370 nan 0.000 0.464 247 P HA -0.097 nan 4.420 nan 0.000 0.216 247 P C 1.681 179.005 177.300 0.040 0.000 1.153 247 P CA 0.850 63.957 63.100 0.012 0.000 0.858 247 P CB 0.009 31.697 31.700 -0.020 0.000 0.789 248 L N -1.474 119.771 121.223 0.036 0.000 2.141 248 L HA -0.128 4.267 4.340 0.091 0.000 0.209 248 L C 2.412 179.358 176.870 0.127 0.000 1.094 248 L CA 1.297 56.190 54.840 0.088 0.000 0.763 248 L CB -0.990 41.102 42.059 0.056 0.000 0.908 248 L HN -0.038 nan 8.230 nan 0.000 0.437 249 A N 0.127 122.992 122.820 0.075 0.000 1.930 249 A HA -0.225 4.150 4.320 0.091 0.000 0.217 249 A C 2.076 179.694 177.584 0.057 0.000 1.175 249 A CA 1.924 53.995 52.037 0.056 0.000 0.627 249 A CB -0.555 18.466 19.000 0.034 0.000 0.815 249 A HN 0.420 nan 8.150 nan 0.000 0.443 250 N N -1.400 117.340 118.700 0.066 0.000 2.142 250 N HA -0.167 4.628 4.740 0.091 0.000 0.186 250 N C 1.545 177.109 175.510 0.090 0.000 1.023 250 N CA 1.572 54.658 53.050 0.060 0.000 0.852 250 N CB -0.505 38.013 38.487 0.051 0.000 0.998 250 N HN 0.498 nan 8.380 nan 0.000 0.424 251 Y N 0.648 120.936 120.300 -0.019 0.000 2.128 251 Y HA -0.147 4.457 4.550 0.090 0.000 0.284 251 Y C 2.120 178.015 175.900 -0.009 0.000 1.154 251 Y CA 1.349 59.437 58.100 -0.021 0.000 1.149 251 Y CB -0.717 37.726 38.460 -0.030 0.000 0.976 251 Y HN 0.142 nan 8.280 nan 0.000 0.505 252 L N 0.489 121.721 121.223 0.015 0.000 2.017 252 L HA -0.092 4.303 4.340 0.091 0.000 0.208 252 L C 2.460 179.278 176.870 -0.085 0.000 1.073 252 L CA 2.245 57.043 54.840 -0.071 0.000 0.745 252 L CB -1.470 40.594 42.059 0.010 0.000 0.894 252 L HN 0.249 nan 8.230 nan 0.000 0.432 253 A N -0.557 122.240 122.820 -0.037 0.000 1.877 253 A HA -0.183 4.192 4.320 0.091 0.000 0.216 253 A C 2.285 179.841 177.584 -0.047 0.000 1.186 253 A CA 2.086 54.104 52.037 -0.032 0.000 0.620 253 A CB -0.967 18.027 19.000 -0.009 0.000 0.822 253 A HN 0.502 nan 8.150 nan 0.000 0.443 254 L N -0.439 120.751 121.223 -0.056 0.000 2.083 254 L HA -0.152 4.242 4.340 0.091 0.000 0.209 254 L C 2.835 179.648 176.870 -0.095 0.000 1.083 254 L CA 1.419 56.223 54.840 -0.060 0.000 0.752 254 L CB -0.374 41.659 42.059 -0.044 0.000 0.899 254 L HN 0.326 nan 8.230 nan 0.000 0.433 255 S N -0.346 115.244 115.700 -0.183 0.000 2.382 255 S HA -0.177 4.347 4.470 0.091 0.000 0.228 255 S C 1.947 176.485 174.600 -0.103 0.000 1.027 255 S CA 1.210 59.291 58.200 -0.198 0.000 0.991 255 S CB -0.084 62.898 63.200 -0.365 0.000 0.823 255 S HN 0.320 nan 8.310 nan 0.000 0.469 256 K N 1.128 121.475 120.400 -0.088 0.000 2.097 256 K HA -0.055 4.320 4.320 0.091 0.000 0.205 256 K C 2.171 178.760 176.600 -0.019 0.000 1.050 256 K CA 1.148 57.404 56.287 -0.052 0.000 0.938 256 K CB -0.069 32.402 32.500 -0.047 0.000 0.718 256 K HN 0.393 nan 8.250 nan 0.000 0.442 257 E N 0.119 120.310 120.200 -0.015 0.000 2.077 257 E HA -0.178 4.227 4.350 0.091 0.000 0.193 257 E C 1.974 178.601 176.600 0.046 0.000 0.989 257 E CA 1.273 57.680 56.400 0.012 0.000 0.800 257 E CB 0.011 29.710 29.700 -0.001 0.000 0.746 257 E HN 0.037 nan 8.360 nan 0.000 0.452 258 V N 0.681 120.614 119.914 0.031 0.000 2.343 258 V HA -0.285 3.890 4.120 0.091 0.000 0.247 258 V C 2.335 178.509 176.094 0.133 0.000 1.051 258 V CA 1.450 63.796 62.300 0.077 0.000 1.036 258 V CB -0.306 31.546 31.823 0.048 0.000 0.654 258 V HN 0.467 nan 8.190 nan 0.000 0.451 259 c N -0.678 117.962 118.600 0.066 0.000 2.446 259 c HA -0.124 4.501 4.570 0.091 0.000 0.279 259 c C 2.786 176.905 174.090 0.049 0.000 1.366 259 c CA 1.101 57.461 56.329 0.052 0.000 1.763 259 c CB -0.889 41.617 42.510 -0.008 0.000 1.929 259 c HN 0.679 nan 8.230 nan 0.000 0.509 260 Q N -0.116 119.715 119.800 0.052 0.000 2.084 260 Q HA -0.240 4.154 4.340 0.091 0.000 0.202 260 Q C 2.026 178.069 176.000 0.072 0.000 0.978 260 Q CA 1.763 57.590 55.803 0.040 0.000 0.844 260 Q CB -0.354 28.408 28.738 0.041 0.000 0.898 260 Q HN 0.648 nan 8.270 nan 0.000 0.426 261 F N 0.244 120.186 119.950 -0.012 0.000 2.186 261 F HA -0.158 4.423 4.527 0.090 0.000 0.299 261 F C 1.928 177.752 175.800 0.041 0.000 1.090 261 F CA 1.074 59.069 58.000 -0.008 0.000 1.307 261 F CB -0.179 38.819 39.000 -0.003 0.000 1.019 261 F HN -0.088 nan 8.300 nan 0.000 0.489 262 V N 0.857 120.869 119.914 0.163 0.000 2.287 262 V HA -0.349 3.826 4.120 0.091 0.000 0.248 262 V C 2.100 178.160 176.094 -0.057 0.000 1.053 262 V CA 2.300 64.679 62.300 0.132 0.000 1.027 262 V CB -0.713 31.212 31.823 0.170 0.000 0.646 262 V HN 0.396 nan 8.190 nan 0.000 0.447 263 N N -0.569 118.085 118.700 -0.076 0.000 2.376 263 N HA -0.072 4.723 4.740 0.091 0.000 0.177 263 N C 1.817 177.236 175.510 -0.152 0.000 1.024 263 N CA 0.878 53.855 53.050 -0.122 0.000 0.893 263 N CB 0.020 38.452 38.487 -0.093 0.000 0.980 263 N HN 0.595 nan 8.380 nan 0.000 0.439 264 E N -0.610 119.484 120.200 -0.178 0.000 2.190 264 E HA 0.061 4.466 4.350 0.091 0.000 0.191 264 E C 1.149 177.555 176.600 -0.323 0.000 0.978 264 E CA 0.518 56.796 56.400 -0.204 0.000 0.839 264 E CB 0.387 29.991 29.700 -0.160 0.000 0.787 264 E HN 0.296 nan 8.360 nan 0.000 0.473 265 C N -1.063 117.931 119.300 -0.511 0.000 2.485 265 C HA 0.098 4.613 4.460 0.091 0.000 0.445 265 C C 2.186 177.036 174.990 -0.234 0.000 1.404 265 C CA -0.518 58.103 59.018 -0.660 0.000 2.577 265 C CB -0.796 26.088 27.740 -1.427 0.000 2.780 265 C HN 0.446 nan 8.230 nan 0.000 0.574 266 Y N 2.909 122.982 120.300 -0.378 0.000 2.089 266 Y HA -0.086 4.519 4.550 0.091 0.000 0.282 266 Y C 2.179 177.821 175.900 -0.430 0.000 1.139 266 Y CA 1.538 59.466 58.100 -0.287 0.000 1.123 266 Y CB -0.831 37.529 38.460 -0.167 0.000 0.980 266 Y HN 0.143 nan 8.280 nan 0.000 0.493 267 I N 0.881 121.200 120.570 -0.418 0.000 2.179 267 I HA -0.171 4.053 4.170 0.091 0.000 0.242 267 I C -0.374 175.550 176.117 -0.321 0.000 1.088 267 I CA 1.218 62.211 61.300 -0.512 0.000 1.357 267 I CB -2.803 34.952 38.000 -0.408 0.000 1.051 267 I HN 0.159 nan 8.210 nan 0.000 0.409 268 P HA -0.131 nan 4.420 nan 0.000 0.215 268 P C 1.184 178.455 177.300 -0.048 0.000 1.153 268 P CA 1.491 64.525 63.100 -0.110 0.000 0.853 268 P CB 0.037 31.694 31.700 -0.071 0.000 0.788 269 D N -1.022 119.379 120.400 0.001 0.000 2.117 269 D HA -0.112 4.582 4.640 0.091 0.000 0.198 269 D C 1.889 178.210 176.300 0.035 0.000 0.982 269 D CA 0.794 54.876 54.000 0.137 0.000 0.828 269 D CB -0.898 40.136 40.800 0.390 0.000 0.967 269 D HN 0.015 nan 8.370 nan 0.000 0.464 270 L N 0.786 121.845 121.223 -0.274 0.000 2.013 270 L HA -0.159 4.236 4.340 0.091 0.000 0.212 270 L C 2.140 178.879 176.870 -0.218 0.000 1.073 270 L CA 1.542 56.149 54.840 -0.389 0.000 0.753 270 L CB -0.607 41.032 42.059 -0.700 0.000 0.890 270 L HN 0.023 nan 8.230 nan 0.000 0.432 271 L N -0.987 120.120 121.223 -0.194 0.000 2.093 271 L HA -0.126 4.268 4.340 0.091 0.000 0.208 271 L C 2.649 179.481 176.870 -0.063 0.000 1.085 271 L CA 0.994 55.749 54.840 -0.141 0.000 0.755 271 L CB -0.899 41.073 42.059 -0.145 0.000 0.904 271 L HN 0.384 nan 8.230 nan 0.000 0.435 272 A N -0.183 122.639 122.820 0.004 0.000 1.877 272 A HA -0.150 4.225 4.320 0.091 0.000 0.216 272 A C 2.352 180.075 177.584 0.232 0.000 1.186 272 A CA 1.701 53.808 52.037 0.117 0.000 0.620 272 A CB -0.858 18.256 19.000 0.190 0.000 0.822 272 A HN 0.157 nan 8.150 nan 0.000 0.443 273 V N -0.025 119.986 119.914 0.161 0.000 2.287 273 V HA -0.302 3.873 4.120 0.091 0.000 0.248 273 V C 3.072 179.238 176.094 0.119 0.000 1.053 273 V CA 2.116 64.508 62.300 0.154 0.000 1.027 273 V CB -1.228 30.514 31.823 -0.136 0.000 0.646 273 V HN 0.632 nan 8.190 nan 0.000 0.447 274 A N 0.247 123.040 122.820 -0.044 0.000 1.933 274 A HA -0.105 4.270 4.320 0.091 0.000 0.218 274 A C 2.402 180.006 177.584 0.033 0.000 1.175 274 A CA 1.969 53.977 52.037 -0.050 0.000 0.628 274 A CB -1.151 17.782 19.000 -0.112 0.000 0.814 274 A HN 0.549 nan 8.150 nan 0.000 0.444 275 G N -1.582 107.210 108.800 -0.014 0.000 2.408 275 G HA2 -0.112 3.902 3.960 0.091 0.000 0.217 275 G HA3 -0.112 3.902 3.960 0.091 0.000 0.217 275 G C 1.306 176.135 174.900 -0.118 0.000 1.150 275 G CA 0.992 46.024 45.100 -0.114 0.000 0.776 275 G HN 0.422 nan 8.290 nan 0.000 0.542 276 F N -0.734 119.242 119.950 0.045 0.000 2.293 276 F HA 0.212 4.793 4.527 0.091 0.000 0.297 276 F C 1.205 177.016 175.800 0.017 0.000 1.089 276 F CA 0.410 58.403 58.000 -0.013 0.000 1.377 276 F CB 0.013 38.966 39.000 -0.079 0.000 1.051 276 F HN 0.098 nan 8.300 nan 0.000 0.511 277 Y N -0.199 120.328 120.300 0.378 0.000 2.801 277 Y HA 0.192 4.797 4.550 0.092 0.000 0.318 277 Y C 1.669 177.792 175.900 0.370 0.000 1.073 277 Y CA -0.524 57.843 58.100 0.444 0.000 1.360 277 Y CB -0.316 38.268 38.460 0.207 0.000 1.220 277 Y HN -0.086 nan 8.280 nan 0.000 0.536 278 K N 1.014 121.615 120.400 0.335 0.000 2.211 278 K HA -0.219 4.155 4.320 0.091 0.000 0.204 278 K C 1.295 178.047 176.600 0.253 0.000 1.047 278 K CA 2.025 58.442 56.287 0.217 0.000 0.935 278 K CB 0.028 32.589 32.500 0.102 0.000 0.728 278 K HN 0.539 nan 8.250 nan 0.000 0.452 279 D N -0.563 120.031 120.400 0.324 0.000 2.263 279 D HA -0.206 4.488 4.640 0.091 0.000 0.208 279 D C 1.177 177.585 176.300 0.181 0.000 0.971 279 D CA 0.862 55.003 54.000 0.235 0.000 0.867 279 D CB -0.833 40.110 40.800 0.237 0.000 0.929 279 D HN 0.322 nan 8.370 nan 0.000 0.492 280 W N 1.372 122.832 121.300 0.266 0.000 2.961 280 W HA 0.334 5.048 4.660 0.090 0.000 0.240 280 W C 2.356 178.976 176.519 0.168 0.000 1.305 280 W CA 0.656 58.148 57.345 0.246 0.000 1.465 280 W CB -0.117 29.546 29.460 0.338 0.000 1.135 280 W HN 0.118 nan 8.180 nan 0.000 0.688 281 G N -0.399 108.554 108.800 0.256 0.000 2.679 281 G HA2 0.011 4.026 3.960 0.091 0.000 0.212 281 G HA3 0.011 4.026 3.960 0.091 0.000 0.212 281 G C 1.483 176.455 174.900 0.120 0.000 1.137 281 G CA 0.771 45.971 45.100 0.165 0.000 0.787 281 G HN 0.336 nan 8.290 nan 0.000 0.534 282 G N -0.208 108.635 108.800 0.072 0.000 3.324 282 G HA2 0.461 4.476 3.960 0.091 0.000 0.251 282 G HA3 0.461 4.476 3.960 0.091 0.000 0.251 282 G C 0.030 174.912 174.900 -0.030 0.000 1.072 282 G CA -0.298 44.816 45.100 0.023 0.000 0.787 282 G HN 0.316 nan 8.290 nan 0.000 0.537 283 I N -0.340 120.204 120.570 -0.043 0.000 2.545 283 I HA 0.536 4.760 4.170 0.091 0.000 0.292 283 I C 0.888 177.049 176.117 0.073 0.000 1.040 283 I CA -0.465 60.764 61.300 -0.117 0.000 1.068 283 I CB 2.264 39.929 38.000 -0.558 0.000 1.251 283 I HN 0.132 nan 8.210 nan 0.000 0.424 284 G N 3.707 112.565 108.800 0.096 0.000 2.132 284 G HA2 -0.149 3.866 3.960 0.091 0.000 0.228 284 G HA3 -0.149 3.866 3.960 0.091 0.000 0.228 284 G C 0.323 175.352 174.900 0.214 0.000 1.000 284 G CA -0.186 45.034 45.100 0.200 0.000 0.693 284 G HN 1.043 nan 8.290 nan 0.000 0.515 285 G N -0.455 108.447 108.800 0.171 0.000 2.476 285 G HA2 0.775 4.789 3.960 0.091 0.000 0.269 285 G HA3 0.775 4.789 3.960 0.091 0.000 0.269 285 G C 0.389 175.383 174.900 0.158 0.000 1.195 285 G CA 0.981 46.199 45.100 0.195 0.000 0.843 285 G HN 1.430 nan 8.290 nan 0.000 0.545 286 T N -2.502 112.148 114.554 0.160 0.000 2.742 286 T HA 0.634 5.039 4.350 0.091 0.000 0.282 286 T C 0.753 175.397 174.700 -0.093 0.000 1.025 286 T CA -0.119 62.002 62.100 0.034 0.000 1.020 286 T CB 1.741 70.637 68.868 0.046 0.000 1.317 286 T HN 0.255 nan 8.240 nan 0.000 0.538 287 S N 0.006 115.568 115.700 -0.229 0.000 2.619 287 S HA 0.329 4.853 4.470 0.091 0.000 0.238 287 S C 0.065 174.426 174.600 -0.399 0.000 1.068 287 S CA -0.349 57.692 58.200 -0.266 0.000 0.926 287 S CB 0.044 63.146 63.200 -0.163 0.000 0.864 287 S HN 0.711 nan 8.310 nan 0.000 0.493 288 N N 0.960 119.354 118.700 -0.511 0.000 2.362 288 N HA 0.521 5.316 4.740 0.091 0.000 0.298 288 N C -1.545 173.586 175.510 -0.632 0.000 1.048 288 N CA -0.198 52.606 53.050 -0.409 0.000 0.858 288 N CB 1.207 39.587 38.487 -0.178 0.000 1.218 288 N HN 0.178 nan 8.380 nan 0.000 0.488 289 Y N 0.379 120.647 120.300 -0.054 0.000 2.477 289 Y HA 0.587 5.191 4.550 0.090 0.000 0.347 289 Y C -0.492 175.294 175.900 -0.189 0.000 0.981 289 Y CA -1.131 56.922 58.100 -0.078 0.000 1.033 289 Y CB 2.137 40.598 38.460 0.003 0.000 1.245 289 Y HN 0.330 nan 8.280 nan 0.000 0.455 290 L N 2.394 123.538 121.223 -0.132 0.000 2.422 290 L HA 1.017 5.412 4.340 0.091 0.000 0.264 290 L C -1.449 175.211 176.870 -0.350 0.000 0.984 290 L CA -0.522 54.105 54.840 -0.356 0.000 0.819 290 L CB 2.031 43.669 42.059 -0.702 0.000 1.330 290 L HN 0.725 nan 8.230 nan 0.000 0.410 291 A N 3.573 126.212 122.820 -0.302 0.000 2.520 291 A HA 0.578 4.953 4.320 0.091 0.000 0.298 291 A C -0.544 176.980 177.584 -0.101 0.000 1.051 291 A CA -0.476 51.406 52.037 -0.259 0.000 0.690 291 A CB 0.736 19.681 19.000 -0.092 0.000 1.281 291 A HN 0.756 nan 8.150 nan 0.000 0.402 292 F N 1.785 121.725 119.950 -0.016 0.000 2.776 292 F HA 0.386 4.963 4.527 0.084 0.000 0.300 292 F C 1.651 177.530 175.800 0.133 0.000 1.116 292 F CA 0.716 58.744 58.000 0.047 0.000 1.375 292 F CB 0.357 39.370 39.000 0.022 0.000 1.109 292 F HN 1.078 nan 8.300 nan 0.000 0.585 293 G N 1.540 110.484 108.800 0.240 0.000 2.733 293 G HA2 -0.067 3.948 3.960 0.091 0.000 0.686 293 G HA3 -0.067 3.948 3.960 0.091 0.000 0.686 293 G C -1.247 173.740 174.900 0.145 0.000 1.373 293 G CA -0.743 44.447 45.100 0.150 0.000 0.838 293 G HN 0.221 nan 8.290 nan 0.000 0.588 294 E N -1.096 119.104 120.200 0.001 0.000 2.449 294 E HA 0.734 5.139 4.350 0.091 0.000 0.278 294 E C 0.126 176.484 176.600 -0.404 0.000 0.992 294 E CA -0.624 55.590 56.400 -0.311 0.000 0.807 294 E CB 0.662 29.989 29.700 -0.621 0.000 1.350 294 E HN 1.479 nan 8.360 nan 0.000 0.462 295 F N -0.631 119.153 119.950 -0.276 0.000 2.975 295 F HA -0.144 4.440 4.527 0.094 0.000 0.319 295 F C 0.164 175.795 175.800 -0.282 0.000 0.976 295 F CA 0.399 58.139 58.000 -0.432 0.000 1.072 295 F CB -1.678 36.933 39.000 -0.648 0.000 1.165 295 F HN 0.395 nan 8.300 nan 0.000 0.758 296 A N 0.410 123.137 122.820 -0.154 0.000 2.340 296 A HA 0.590 4.964 4.320 0.091 0.000 0.268 296 A C 1.319 178.862 177.584 -0.068 0.000 1.100 296 A CA 0.198 52.155 52.037 -0.134 0.000 0.803 296 A CB 0.545 19.410 19.000 -0.226 0.000 1.043 296 A HN 0.611 nan 8.150 nan 0.000 0.488 297 T N -1.715 112.822 114.554 -0.029 0.000 3.067 297 T HA 0.104 4.508 4.350 0.091 0.000 0.257 297 T C 0.056 174.751 174.700 -0.009 0.000 1.105 297 T CA 0.989 63.086 62.100 -0.006 0.000 1.104 297 T CB -0.027 68.857 68.868 0.025 0.000 0.925 297 T HN 0.564 nan 8.240 nan 0.000 0.498 298 D N 0.772 121.162 120.400 -0.017 0.000 2.476 298 D HA 0.262 4.956 4.640 0.091 0.000 0.251 298 D C -1.151 175.147 176.300 -0.002 0.000 1.291 298 D CA -0.452 53.544 54.000 -0.007 0.000 0.939 298 D CB 1.259 42.059 40.800 -0.001 0.000 1.221 298 D HN -0.096 nan 8.370 nan 0.000 0.567 299 D N 1.607 122.008 120.400 0.002 0.000 2.643 299 D HA 0.011 4.706 4.640 0.091 0.000 0.244 299 D C 1.466 177.759 176.300 -0.011 0.000 1.257 299 D CA 0.140 54.149 54.000 0.016 0.000 0.831 299 D CB 0.602 41.409 40.800 0.011 0.000 1.043 299 D HN 0.373 nan 8.370 nan 0.000 0.488 300 S N -0.739 114.957 115.700 -0.008 0.000 2.453 300 S HA -0.025 4.500 4.470 0.091 0.000 0.231 300 S C 0.991 175.578 174.600 -0.022 0.000 1.005 300 S CA 0.060 58.251 58.200 -0.014 0.000 0.949 300 S CB 0.045 63.243 63.200 -0.004 0.000 0.774 300 S HN 0.179 nan 8.310 nan 0.000 0.510 301 S N -0.752 114.937 115.700 -0.018 0.000 2.588 301 S HA 0.560 5.084 4.470 0.091 0.000 0.269 301 S C -2.908 171.673 174.600 -0.030 0.000 1.157 301 S CA -1.221 56.962 58.200 -0.029 0.000 0.824 301 S CB 1.302 64.494 63.200 -0.014 0.000 1.126 301 S HN -0.042 nan 8.310 nan 0.000 0.464 302 P HA -0.043 nan 4.420 nan 0.000 0.215 302 P C 1.534 178.824 177.300 -0.018 0.000 1.153 302 P CA 1.412 64.455 63.100 -0.096 0.000 0.853 302 P CB -0.182 31.416 31.700 -0.171 0.000 0.788 303 S N -0.604 115.092 115.700 -0.006 0.000 2.370 303 S HA -0.137 4.388 4.470 0.091 0.000 0.226 303 S C 1.856 176.472 174.600 0.027 0.000 1.033 303 S CA 1.289 59.499 58.200 0.017 0.000 1.011 303 S CB -0.510 62.701 63.200 0.019 0.000 0.852 303 S HN 0.109 nan 8.310 nan 0.000 0.457 304 K N 0.326 120.741 120.400 0.024 0.000 2.103 304 K HA -0.045 4.329 4.320 0.091 0.000 0.204 304 K C 1.902 178.514 176.600 0.021 0.000 1.052 304 K CA 1.191 57.489 56.287 0.019 0.000 0.945 304 K CB -0.723 31.784 32.500 0.012 0.000 0.722 304 K HN 0.578 nan 8.250 nan 0.000 0.443 305 H N 1.044 120.085 119.070 -0.048 0.000 2.319 305 H HA -0.026 4.587 4.556 0.095 0.000 0.299 305 H C 2.015 177.329 175.328 -0.024 0.000 1.092 305 H CA 1.829 57.844 56.048 -0.055 0.000 1.302 305 H CB -0.150 29.554 29.762 -0.097 0.000 1.373 305 H HN 0.007 nan 8.280 nan 0.000 0.497 306 L N -0.321 120.950 121.223 0.079 0.000 2.079 306 L HA -0.161 4.233 4.340 0.091 0.000 0.210 306 L C 2.746 179.616 176.870 -0.001 0.000 1.081 306 L CA 1.110 55.987 54.840 0.061 0.000 0.752 306 L CB -0.508 41.602 42.059 0.085 0.000 0.896 306 L HN 0.486 nan 8.230 nan 0.000 0.433 307 A N -0.888 121.930 122.820 -0.004 0.000 2.021 307 A HA -0.091 4.283 4.320 0.091 0.000 0.216 307 A C 2.144 179.720 177.584 -0.013 0.000 1.163 307 A CA 1.557 53.596 52.037 0.002 0.000 0.676 307 A CB -0.401 18.607 19.000 0.013 0.000 0.818 307 A HN 0.470 nan 8.150 nan 0.000 0.453 308 T N -3.905 110.620 114.554 -0.049 0.000 3.040 308 T HA 0.230 4.635 4.350 0.091 0.000 0.266 308 T C 0.465 175.130 174.700 -0.059 0.000 1.005 308 T CA 0.355 62.434 62.100 -0.036 0.000 0.906 308 T CB -0.260 68.594 68.868 -0.023 0.000 1.082 308 T HN 0.050 nan 8.240 nan 0.000 0.531 309 S N 2.648 118.260 115.700 -0.147 0.000 2.596 309 S HA 0.033 4.557 4.470 0.091 0.000 0.298 309 S C 1.291 175.934 174.600 0.072 0.000 1.255 309 S CA -0.179 57.938 58.200 -0.139 0.000 1.083 309 S CB 0.668 63.726 63.200 -0.236 0.000 0.837 309 S HN 0.525 nan 8.310 nan 0.000 0.499 310 Q N 1.472 121.374 119.800 0.170 0.000 2.224 310 Q HA -0.016 4.379 4.340 0.091 0.000 0.203 310 Q C -0.360 175.997 176.000 0.595 0.000 0.970 310 Q CA 0.840 56.841 55.803 0.330 0.000 0.865 310 Q CB 0.061 29.024 28.738 0.375 0.000 0.922 310 Q HN 0.582 nan 8.270 nan 0.000 0.445 311 F N 2.414 122.538 119.950 0.289 0.000 2.335 311 F HA 0.280 4.861 4.527 0.090 0.000 0.365 311 F C -1.913 173.934 175.800 0.079 0.000 1.122 311 F CA -3.811 54.339 58.000 0.249 0.000 1.151 311 F CB 0.288 39.520 39.000 0.387 0.000 1.282 311 F HN -0.058 nan 8.300 nan 0.000 0.513 312 P HA 0.074 nan 4.420 nan 0.000 0.272 312 P C -0.124 177.205 177.300 0.049 0.000 1.230 312 P CA -0.125 63.020 63.100 0.076 0.000 0.788 312 P CB 0.994 32.712 31.700 0.030 0.000 0.949 313 S N 0.333 116.063 115.700 0.049 0.000 2.632 313 S HA 0.776 5.301 4.470 0.091 0.000 0.267 313 S C 0.404 175.023 174.600 0.032 0.000 1.276 313 S CA 0.125 58.363 58.200 0.064 0.000 0.998 313 S CB 0.563 63.831 63.200 0.114 0.000 0.953 313 S HN 0.909 nan 8.310 nan 0.000 0.547 314 G N -0.847 107.962 108.800 0.015 0.000 2.320 314 G HA2 0.439 4.454 3.960 0.091 0.000 0.297 314 G HA3 0.439 4.454 3.960 0.091 0.000 0.297 314 G C -1.949 172.919 174.900 -0.054 0.000 1.344 314 G CA -0.372 44.728 45.100 -0.000 0.000 0.851 314 G HN 1.292 nan 8.290 nan 0.000 0.567 315 V N 0.625 120.512 119.914 -0.044 0.000 2.525 315 V HA 0.583 4.758 4.120 0.091 0.000 0.299 315 V C -0.214 175.879 176.094 -0.001 0.000 1.034 315 V CA -0.486 61.761 62.300 -0.089 0.000 0.863 315 V CB 1.406 33.141 31.823 -0.147 0.000 0.999 315 V HN 0.674 nan 8.190 nan 0.000 0.423 316 I N 3.594 124.186 120.570 0.038 0.000 2.404 316 I HA 0.590 4.815 4.170 0.091 0.000 0.293 316 I C 0.026 176.178 176.117 0.058 0.000 0.992 316 I CA -0.025 61.326 61.300 0.085 0.000 1.149 316 I CB 2.261 40.365 38.000 0.174 0.000 1.315 316 I HN 0.572 nan 8.210 nan 0.000 0.446 317 T N 3.456 118.031 114.554 0.036 0.000 2.861 317 T HA 0.444 4.849 4.350 0.091 0.000 0.287 317 T C 0.535 175.225 174.700 -0.016 0.000 1.003 317 T CA -0.285 61.819 62.100 0.006 0.000 0.977 317 T CB 1.671 70.560 68.868 0.035 0.000 0.996 317 T HN 0.990 nan 8.240 nan 0.000 0.448 318 G N 2.954 111.722 108.800 -0.053 0.000 2.341 318 G HA2 -0.359 3.656 3.960 0.091 0.000 0.292 318 G HA3 -0.359 3.656 3.960 0.091 0.000 0.292 318 G C 0.611 175.451 174.900 -0.100 0.000 1.021 318 G CA 0.626 45.680 45.100 -0.076 0.000 0.905 318 G HN 0.914 nan 8.290 nan 0.000 0.508 319 R N -1.868 118.568 120.500 -0.107 0.000 4.000 319 R HA -0.214 4.181 4.340 0.091 0.000 0.362 319 R C 0.248 176.503 176.300 -0.075 0.000 1.183 319 R CA 1.302 57.310 56.100 -0.155 0.000 1.011 319 R CB -1.470 28.544 30.300 -0.476 0.000 1.501 319 R HN 0.540 nan 8.270 nan 0.000 0.553 320 D N 1.158 121.541 120.400 -0.029 0.000 2.374 320 D HA 0.110 4.805 4.640 0.091 0.000 0.240 320 D C 1.149 177.458 176.300 0.015 0.000 1.229 320 D CA -0.055 53.941 54.000 -0.006 0.000 0.895 320 D CB 0.481 41.282 40.800 0.001 0.000 1.046 320 D HN 0.233 nan 8.370 nan 0.000 0.498 321 L N 2.533 123.770 121.223 0.023 0.000 2.552 321 L HA 0.117 4.511 4.340 0.091 0.000 0.227 321 L C 2.153 179.046 176.870 0.038 0.000 1.146 321 L CA 0.414 55.281 54.840 0.046 0.000 0.858 321 L CB 0.066 42.180 42.059 0.092 0.000 0.969 321 L HN 0.401 nan 8.230 nan 0.000 0.451 322 G N -0.112 108.705 108.800 0.028 0.000 2.920 322 G HA2 -0.103 3.912 3.960 0.091 0.000 0.208 322 G HA3 -0.103 3.912 3.960 0.091 0.000 0.208 322 G C 0.834 175.746 174.900 0.019 0.000 1.159 322 G CA 0.006 45.118 45.100 0.020 0.000 0.784 322 G HN 0.166 nan 8.290 nan 0.000 0.535 323 K N 0.921 121.336 120.400 0.024 0.000 2.895 323 K HA 0.380 4.755 4.320 0.091 0.000 0.191 323 K C -1.092 175.529 176.600 0.034 0.000 1.117 323 K CA -0.360 55.944 56.287 0.028 0.000 0.988 323 K CB 1.283 33.800 32.500 0.028 0.000 1.181 323 K HN -0.084 nan 8.250 nan 0.000 0.598 324 V N 3.381 123.313 119.914 0.031 0.000 2.408 324 V HA 0.145 4.319 4.120 0.091 0.000 0.267 324 V C 0.168 176.285 176.094 0.038 0.000 1.047 324 V CA -0.392 61.927 62.300 0.032 0.000 0.937 324 V CB 0.862 32.699 31.823 0.023 0.000 0.999 324 V HN 0.556 nan 8.190 nan 0.000 0.472 325 D N 3.205 123.634 120.400 0.048 0.000 2.294 325 D HA 0.258 4.953 4.640 0.091 0.000 0.250 325 D C 0.085 176.426 176.300 0.068 0.000 1.058 325 D CA -0.409 53.631 54.000 0.067 0.000 0.950 325 D CB 0.823 41.682 40.800 0.099 0.000 1.158 325 D HN 0.415 nan 8.370 nan 0.000 0.453 326 N N -0.229 118.522 118.700 0.084 0.000 2.453 326 N HA 0.062 4.856 4.740 0.091 0.000 0.253 326 N C -0.346 175.246 175.510 0.137 0.000 1.252 326 N CA -0.181 52.926 53.050 0.095 0.000 0.917 326 N CB 0.745 39.287 38.487 0.092 0.000 1.117 326 N HN 0.089 nan 8.380 nan 0.000 0.442 327 V N 1.424 121.423 119.914 0.142 0.000 2.508 327 V HA -0.017 4.157 4.120 0.091 0.000 0.281 327 V C 0.521 176.775 176.094 0.265 0.000 1.041 327 V CA -0.220 62.204 62.300 0.206 0.000 1.016 327 V CB 0.740 32.693 31.823 0.217 0.000 0.984 327 V HN 0.534 nan 8.190 nan 0.000 0.478 328 D N 4.663 125.307 120.400 0.407 0.000 2.467 328 D HA 0.252 4.947 4.640 0.091 0.000 0.220 328 D C 0.952 177.487 176.300 0.392 0.000 1.103 328 D CA -0.237 53.957 54.000 0.323 0.000 0.886 328 D CB 1.067 42.009 40.800 0.236 0.000 1.025 328 D HN 0.443 nan 8.370 nan 0.000 0.514 329 L N 2.542 123.963 121.223 0.330 0.000 2.261 329 L HA -0.034 4.361 4.340 0.091 0.000 0.216 329 L C 2.308 179.482 176.870 0.506 0.000 1.114 329 L CA 1.151 56.246 54.840 0.425 0.000 0.777 329 L CB -0.079 42.177 42.059 0.330 0.000 0.910 329 L HN 0.445 nan 8.230 nan 0.000 0.440 330 G N -0.660 108.337 108.800 0.329 0.000 2.598 330 G HA2 -0.028 3.986 3.960 0.091 0.000 0.215 330 G HA3 -0.028 3.986 3.960 0.091 0.000 0.215 330 G C 1.491 176.538 174.900 0.245 0.000 1.131 330 G CA 0.629 45.860 45.100 0.218 0.000 0.785 330 G HN 0.453 nan 8.290 nan 0.000 0.539 331 A N -0.144 122.803 122.820 0.212 0.000 2.308 331 A HA 0.491 4.866 4.320 0.091 0.000 0.217 331 A C 0.865 178.525 177.584 0.128 0.000 1.216 331 A CA -0.364 51.703 52.037 0.051 0.000 0.864 331 A CB 0.039 18.847 19.000 -0.319 0.000 0.902 331 A HN 0.293 nan 8.150 nan 0.000 0.499 332 I N 1.046 121.794 120.570 0.297 0.000 2.529 332 I HA 0.346 4.570 4.170 0.091 0.000 0.284 332 I C -0.018 176.144 176.117 0.075 0.000 1.082 332 I CA -0.143 61.308 61.300 0.251 0.000 1.406 332 I CB 0.410 38.612 38.000 0.336 0.000 1.405 332 I HN 0.522 nan 8.210 nan 0.000 0.548 333 Y N 3.001 123.275 120.300 -0.043 0.000 2.705 333 Y HA 0.703 5.306 4.550 0.089 0.000 0.332 333 Y C -1.334 174.445 175.900 -0.202 0.000 1.221 333 Y CA -1.306 56.701 58.100 -0.155 0.000 1.059 333 Y CB 1.175 39.595 38.460 -0.068 0.000 1.298 333 Y HN 0.404 nan 8.280 nan 0.000 0.459 334 E N 1.148 121.375 120.200 0.044 0.000 2.256 334 E HA 0.315 4.720 4.350 0.091 0.000 0.268 334 E C -1.681 174.962 176.600 0.071 0.000 0.877 334 E CA -1.034 55.322 56.400 -0.074 0.000 0.757 334 E CB 2.115 31.708 29.700 -0.179 0.000 1.183 334 E HN 0.511 nan 8.360 nan 0.000 0.418 335 D N 1.087 121.521 120.400 0.057 0.000 2.268 335 D HA 0.247 4.941 4.640 0.091 0.000 0.249 335 D C 0.478 176.792 176.300 0.022 0.000 1.008 335 D CA -0.339 53.707 54.000 0.075 0.000 0.939 335 D CB 2.133 43.008 40.800 0.124 0.000 1.170 335 D HN 0.277 nan 8.370 nan 0.000 0.468 336 V N -1.436 118.501 119.914 0.037 0.000 3.276 336 V HA 0.197 4.371 4.120 0.091 0.000 0.319 336 V C 1.578 177.709 176.094 0.062 0.000 1.476 336 V CA -0.334 62.012 62.300 0.076 0.000 1.097 336 V CB 0.210 32.100 31.823 0.112 0.000 0.988 336 V HN 0.423 nan 8.190 nan 0.000 0.473 337 K N 0.809 121.214 120.400 0.007 0.000 2.074 337 K HA -0.148 4.227 4.320 0.091 0.000 0.209 337 K C 1.181 177.535 176.600 -0.411 0.000 1.048 337 K CA 2.400 58.594 56.287 -0.155 0.000 0.926 337 K CB -0.222 32.168 32.500 -0.184 0.000 0.713 337 K HN 0.658 nan 8.250 nan 0.000 0.444 338 Y N 0.340 120.526 120.300 -0.191 0.000 2.571 338 Y HA 0.239 4.842 4.550 0.088 0.000 0.275 338 Y C 0.106 175.703 175.900 -0.506 0.000 1.179 338 Y CA -0.653 57.234 58.100 -0.356 0.000 1.242 338 Y CB 0.844 39.147 38.460 -0.262 0.000 1.126 338 Y HN -0.105 nan 8.280 nan 0.000 0.524 339 S N -1.277 114.324 115.700 -0.166 0.000 2.704 339 S HA 0.235 4.759 4.470 0.091 0.000 0.305 339 S C -0.634 173.810 174.600 -0.260 0.000 1.107 339 S CA -0.792 57.260 58.200 -0.248 0.000 0.993 339 S CB 0.937 64.212 63.200 0.126 0.000 1.110 339 S HN 0.278 nan 8.310 nan 0.000 0.534 340 W N 2.663 123.659 121.300 -0.507 0.000 1.564 340 W HA 0.339 5.046 4.660 0.077 0.000 0.448 340 W C -1.060 174.861 176.519 -0.996 0.000 0.601 340 W CA -0.509 56.301 57.345 -0.891 0.000 2.326 340 W CB -1.337 27.173 29.460 -1.584 0.000 1.355 340 W HN 0.517 nan 8.180 nan 0.000 0.382 341 Y N 0.053 120.334 120.300 -0.032 0.000 2.576 341 Y HA 0.593 5.185 4.550 0.070 0.000 0.346 341 Y C 0.587 176.460 175.900 -0.046 0.000 1.018 341 Y CA -1.754 56.341 58.100 -0.009 0.000 1.050 341 Y CB 0.429 38.905 38.460 0.027 0.000 1.280 341 Y HN -0.021 nan 8.280 nan 0.000 0.474 342 A N 2.874 125.775 122.820 0.135 0.000 2.448 342 A HA 0.392 4.767 4.320 0.091 0.000 0.239 342 A C -2.287 175.326 177.584 0.048 0.000 1.080 342 A CA -1.073 50.992 52.037 0.047 0.000 0.779 342 A CB -0.728 18.302 19.000 0.050 0.000 1.026 342 A HN 0.470 nan 8.150 nan 0.000 0.499 343 P HA 0.324 nan 4.420 nan 0.000 0.272 343 P C 0.713 178.024 177.300 0.017 0.000 1.223 343 P CA 1.115 64.227 63.100 0.020 0.000 0.784 343 P CB 0.860 32.563 31.700 0.005 0.000 0.923 344 G N 0.748 109.554 108.800 0.010 0.000 2.179 344 G HA2 -0.177 3.837 3.960 0.091 0.000 0.220 344 G HA3 -0.177 3.837 3.960 0.091 0.000 0.220 344 G C 0.827 175.727 174.900 -0.000 0.000 0.990 344 G CA 0.038 45.139 45.100 0.002 0.000 0.646 344 G HN 0.856 nan 8.290 nan 0.000 0.517 345 G N -0.169 108.636 108.800 0.008 0.000 3.284 345 G HA2 0.404 4.419 3.960 0.091 0.000 0.236 345 G HA3 0.404 4.419 3.960 0.091 0.000 0.236 345 G C 0.087 174.979 174.900 -0.013 0.000 1.158 345 G CA 0.435 45.533 45.100 -0.004 0.000 0.774 345 G HN 0.406 nan 8.290 nan 0.000 0.545 346 D N 0.196 120.589 120.400 -0.012 0.000 2.362 346 D HA 0.393 5.087 4.640 0.091 0.000 0.242 346 D C 1.370 177.638 176.300 -0.053 0.000 1.132 346 D CA 1.068 55.061 54.000 -0.011 0.000 0.907 346 D CB 1.267 42.059 40.800 -0.013 0.000 1.195 346 D HN 0.215 nan 8.370 nan 0.000 0.429 347 G N 1.076 109.840 108.800 -0.060 0.000 2.176 347 G HA2 -0.252 3.762 3.960 0.091 0.000 0.252 347 G HA3 -0.252 3.762 3.960 0.091 0.000 0.252 347 G C -0.000 174.807 174.900 -0.154 0.000 1.024 347 G CA 0.019 44.938 45.100 -0.302 0.000 0.755 347 G HN 0.327 nan 8.290 nan 0.000 0.507 348 K N 0.928 121.324 120.400 -0.007 0.000 2.262 348 K HA 0.229 4.604 4.320 0.091 0.000 0.282 348 K C 0.503 177.109 176.600 0.010 0.000 1.066 348 K CA -0.704 55.578 56.287 -0.008 0.000 0.901 348 K CB 0.777 33.253 32.500 -0.040 0.000 1.089 348 K HN 0.504 nan 8.250 nan 0.000 0.476 349 H N 4.535 123.566 119.070 -0.064 0.000 2.897 349 H HA 0.005 4.619 4.556 0.096 0.000 0.347 349 H C -1.631 173.501 175.328 -0.327 0.000 1.068 349 H CA -1.005 54.944 56.048 -0.166 0.000 1.426 349 H CB 1.179 30.872 29.762 -0.115 0.000 1.410 349 H HN 0.219 nan 8.280 nan 0.000 0.597 350 P HA -0.161 nan 4.420 nan 0.000 0.219 350 P C 0.840 177.857 177.300 -0.472 0.000 1.146 350 P CA 1.174 63.689 63.100 -0.974 0.000 0.808 350 P CB -0.096 30.380 31.700 -2.040 0.000 0.779 351 Y N 0.024 120.238 120.300 -0.144 0.000 2.403 351 Y HA -0.114 4.491 4.550 0.092 0.000 0.291 351 Y C 1.311 177.226 175.900 0.025 0.000 1.143 351 Y CA 0.846 58.990 58.100 0.074 0.000 1.257 351 Y CB -0.782 37.791 38.460 0.188 0.000 0.984 351 Y HN 0.067 nan 8.280 nan 0.000 0.550 352 D N -1.114 119.373 120.400 0.144 0.000 2.501 352 D HA 0.156 4.851 4.640 0.091 0.000 0.224 352 D C 0.977 177.284 176.300 0.012 0.000 1.202 352 D CA 0.115 54.160 54.000 0.074 0.000 0.829 352 D CB 0.036 40.876 40.800 0.066 0.000 1.023 352 D HN 0.142 nan 8.370 nan 0.000 0.499 353 G N 0.980 109.763 108.800 -0.028 0.000 2.484 353 G HA2 0.336 4.351 3.960 0.091 0.000 0.235 353 G HA3 0.336 4.351 3.960 0.091 0.000 0.235 353 G C 0.345 175.233 174.900 -0.019 0.000 1.282 353 G CA -0.050 45.013 45.100 -0.062 0.000 0.857 353 G HN 0.072 nan 8.290 nan 0.000 0.571 354 V N -0.827 119.065 119.914 -0.037 0.000 2.709 354 V HA 0.814 4.989 4.120 0.091 0.000 0.308 354 V C -0.238 175.832 176.094 -0.040 0.000 1.062 354 V CA -0.886 61.407 62.300 -0.011 0.000 0.901 354 V CB 2.017 33.837 31.823 -0.005 0.000 1.003 354 V HN 0.655 nan 8.190 nan 0.000 0.425 355 T N 2.941 117.513 114.554 0.030 0.000 3.141 355 T HA 0.375 4.780 4.350 0.091 0.000 0.377 355 T C -0.969 173.852 174.700 0.202 0.000 1.258 355 T CA 0.006 62.151 62.100 0.075 0.000 1.263 355 T CB 0.268 69.239 68.868 0.171 0.000 1.066 355 T HN 0.881 nan 8.240 nan 0.000 0.546 356 D N 4.489 125.034 120.400 0.242 0.000 2.458 356 D HA 0.306 5.000 4.640 0.091 0.000 0.258 356 D C -2.388 174.081 176.300 0.283 0.000 1.134 356 D CA -2.185 51.945 54.000 0.216 0.000 0.915 356 D CB 1.377 42.258 40.800 0.135 0.000 1.028 356 D HN 0.148 nan 8.370 nan 0.000 0.508 357 P HA 0.160 nan 4.420 nan 0.000 0.268 357 P C -0.600 176.694 177.300 -0.010 0.000 1.205 357 P CA -0.171 62.910 63.100 -0.031 0.000 0.771 357 P CB 0.687 32.166 31.700 -0.369 0.000 0.858 358 K N 3.224 123.571 120.400 -0.089 0.000 2.731 358 K HA 0.206 4.581 4.320 0.091 0.000 0.257 358 K C -1.648 174.839 176.600 -0.188 0.000 1.032 358 K CA -0.629 55.603 56.287 -0.092 0.000 0.983 358 K CB 0.767 33.209 32.500 -0.098 0.000 1.248 358 K HN 0.368 nan 8.250 nan 0.000 0.484 359 Y N 2.657 122.752 120.300 -0.340 0.000 2.301 359 Y HA 0.125 4.728 4.550 0.088 0.000 0.328 359 Y C 1.187 176.836 175.900 -0.417 0.000 1.242 359 Y CA 0.869 58.546 58.100 -0.704 0.000 1.323 359 Y CB 1.299 39.410 38.460 -0.582 0.000 1.266 359 Y HN 0.752 nan 8.280 nan 0.000 0.527 360 T N 0.965 114.937 114.554 -0.970 0.000 3.556 360 T HA 0.339 4.743 4.350 0.091 0.000 0.204 360 T C -0.569 173.752 174.700 -0.630 0.000 0.896 360 T CA 0.131 61.941 62.100 -0.484 0.000 1.380 360 T CB 0.157 68.944 68.868 -0.136 0.000 1.584 360 T HN 0.637 nan 8.240 nan 0.000 0.411 361 K N -0.026 120.025 120.400 -0.581 0.000 2.579 361 K HA 0.602 4.977 4.320 0.091 0.000 0.284 361 K C -1.622 174.908 176.600 -0.116 0.000 0.990 361 K CA -1.096 54.994 56.287 -0.328 0.000 0.880 361 K CB 1.210 33.657 32.500 -0.089 0.000 1.488 361 K HN 0.222 nan 8.250 nan 0.000 0.425 362 L N 2.666 123.926 121.223 0.060 0.000 2.578 362 L HA 0.027 4.422 4.340 0.091 0.000 0.279 362 L C -0.383 176.569 176.870 0.136 0.000 1.227 362 L CA 1.613 56.566 54.840 0.187 0.000 0.900 362 L CB -0.695 41.457 42.059 0.155 0.000 1.144 362 L HN 0.791 nan 8.230 nan 0.000 0.496 363 D N 1.389 121.891 120.400 0.170 0.000 2.911 363 D HA -0.231 4.463 4.640 0.091 0.000 0.227 363 D C -0.111 176.161 176.300 -0.046 0.000 1.164 363 D CA 1.092 55.094 54.000 0.004 0.000 0.782 363 D CB -1.212 39.547 40.800 -0.068 0.000 1.094 363 D HN 0.713 nan 8.370 nan 0.000 0.425 364 D N 0.635 121.067 120.400 0.053 0.000 2.363 364 D HA -0.007 4.688 4.640 0.091 0.000 0.263 364 D C 1.289 177.594 176.300 0.008 0.000 1.258 364 D CA -0.012 54.009 54.000 0.035 0.000 0.907 364 D CB 0.690 41.560 40.800 0.117 0.000 1.107 364 D HN -0.066 nan 8.370 nan 0.000 0.495 365 K N 2.839 123.198 120.400 -0.069 0.000 2.442 365 K HA -0.087 4.287 4.320 0.091 0.000 0.198 365 K C 0.566 177.277 176.600 0.186 0.000 1.042 365 K CA 0.548 56.798 56.287 -0.061 0.000 0.958 365 K CB 0.319 32.738 32.500 -0.134 0.000 0.766 365 K HN 0.476 nan 8.250 nan 0.000 0.474 366 D N -0.466 119.964 120.400 0.050 0.000 2.249 366 D HA -0.020 4.675 4.640 0.091 0.000 0.205 366 D C 0.093 176.049 176.300 -0.573 0.000 0.962 366 D CA 0.838 54.721 54.000 -0.195 0.000 0.860 366 D CB 0.303 40.957 40.800 -0.244 0.000 0.955 366 D HN 0.211 nan 8.370 nan 0.000 0.505 367 H N -0.301 118.728 119.070 -0.068 0.000 3.239 367 H HA 0.095 4.705 4.556 0.089 0.000 0.320 367 H C -0.753 174.111 175.328 -0.772 0.000 1.074 367 H CA -0.344 55.448 56.048 -0.426 0.000 1.553 367 H CB 0.251 29.791 29.762 -0.370 0.000 1.752 367 H HN 0.108 nan 8.280 nan 0.000 0.513 368 Y N 0.657 120.420 120.300 -0.896 0.000 2.717 368 Y HA 0.556 5.164 4.550 0.097 0.000 0.250 368 Y C -0.179 175.003 175.900 -1.196 0.000 1.149 368 Y CA -0.643 56.867 58.100 -0.984 0.000 1.211 368 Y CB 0.832 39.105 38.460 -0.313 0.000 1.289 368 Y HN 0.272 nan 8.280 nan 0.000 0.552 369 S N -0.748 113.974 115.700 -1.630 0.000 2.537 369 S HA 0.249 4.773 4.470 0.091 0.000 0.270 369 S C -0.948 173.424 174.600 -0.381 0.000 1.142 369 S CA -0.721 57.016 58.200 -0.772 0.000 0.870 369 S CB 0.336 63.288 63.200 -0.412 0.000 1.112 369 S HN 0.429 nan 8.310 nan 0.000 0.466 370 W N 2.642 124.107 121.300 0.275 0.000 2.800 370 W HA 0.268 4.994 4.660 0.110 0.000 0.249 370 W C 1.019 177.736 176.519 0.330 0.000 1.294 370 W CA -0.258 57.292 57.345 0.342 0.000 1.402 370 W CB 0.184 29.905 29.460 0.435 0.000 1.126 370 W HN 0.305 nan 8.180 nan 0.000 0.652 371 M N 1.365 121.185 119.600 0.367 0.000 2.235 371 M HA 0.119 4.654 4.480 0.091 0.000 0.351 371 M C 0.660 177.084 176.300 0.206 0.000 1.178 371 M CA 0.200 55.653 55.300 0.254 0.000 1.143 371 M CB 0.888 33.570 32.600 0.137 0.000 1.530 371 M HN -0.215 nan 8.290 nan 0.000 0.461 372 K N 1.264 121.749 120.400 0.141 0.000 2.132 372 K HA 0.439 4.813 4.320 0.091 0.000 0.240 372 K C -0.259 176.307 176.600 -0.057 0.000 1.036 372 K CA -0.366 55.926 56.287 0.008 0.000 0.888 372 K CB 0.502 32.934 32.500 -0.113 0.000 1.071 372 K HN 0.744 nan 8.250 nan 0.000 0.502 373 A N 2.641 125.406 122.820 -0.093 0.000 2.399 373 A HA 0.375 4.750 4.320 0.091 0.000 0.327 373 A C -2.494 174.944 177.584 -0.245 0.000 1.367 373 A CA -1.751 50.208 52.037 -0.131 0.000 0.842 373 A CB 0.359 19.322 19.000 -0.062 0.000 1.142 373 A HN 0.290 nan 8.150 nan 0.000 0.495 374 P HA 0.419 nan 4.420 nan 0.000 0.276 374 P C -0.471 176.432 177.300 -0.661 0.000 1.230 374 P CA -0.138 62.469 63.100 -0.822 0.000 0.776 374 P CB 0.836 31.521 31.700 -1.690 0.000 0.888 375 R N 2.136 122.265 120.500 -0.617 0.000 2.837 375 R HA 0.459 4.854 4.340 0.091 0.000 0.271 375 R C -1.371 174.819 176.300 -0.184 0.000 0.993 375 R CA -0.868 55.036 56.100 -0.327 0.000 0.931 375 R CB 1.510 31.548 30.300 -0.437 0.000 1.206 375 R HN 0.473 nan 8.270 nan 0.000 0.474 376 Y N 1.685 121.994 120.300 0.015 0.000 2.376 376 Y HA 0.191 4.794 4.550 0.088 0.000 0.326 376 Y C 0.006 175.960 175.900 0.090 0.000 0.970 376 Y CA -0.420 57.744 58.100 0.107 0.000 1.248 376 Y CB 0.611 39.173 38.460 0.171 0.000 1.117 376 Y HN 0.686 nan 8.280 nan 0.000 0.476 377 K N 4.278 124.581 120.400 -0.161 0.000 3.020 377 K HA -0.268 4.107 4.320 0.091 0.000 0.266 377 K C 0.932 177.607 176.600 0.124 0.000 1.067 377 K CA 1.070 57.349 56.287 -0.013 0.000 0.780 377 K CB -1.568 30.844 32.500 -0.147 0.000 1.220 377 K HN 1.261 nan 8.250 nan 0.000 0.483 378 G N -0.367 108.540 108.800 0.179 0.000 2.176 378 G HA2 -0.298 3.716 3.960 0.091 0.000 0.232 378 G HA3 -0.298 3.716 3.960 0.091 0.000 0.232 378 G C -0.129 174.840 174.900 0.115 0.000 0.986 378 G CA 0.479 45.695 45.100 0.194 0.000 0.643 378 G HN 0.267 nan 8.290 nan 0.000 0.522 379 K N 0.655 121.128 120.400 0.121 0.000 2.164 379 K HA 0.730 5.105 4.320 0.091 0.000 0.258 379 K C 0.476 177.163 176.600 0.144 0.000 0.951 379 K CA -0.078 56.279 56.287 0.118 0.000 0.844 379 K CB 2.001 34.578 32.500 0.128 0.000 1.099 379 K HN 0.451 nan 8.250 nan 0.000 0.435 380 A N 3.361 126.241 122.820 0.099 0.000 2.407 380 A HA 0.411 4.786 4.320 0.091 0.000 0.248 380 A C -0.257 177.402 177.584 0.124 0.000 1.082 380 A CA -0.017 52.099 52.037 0.132 0.000 0.785 380 A CB 0.249 19.286 19.000 0.061 0.000 1.020 380 A HN 0.565 nan 8.150 nan 0.000 0.489 381 M N 1.734 121.453 119.600 0.199 0.000 2.263 381 M HA 0.295 4.830 4.480 0.091 0.000 0.295 381 M C -0.348 175.967 176.300 0.025 0.000 1.028 381 M CA -0.237 55.062 55.300 -0.001 0.000 0.921 381 M CB 1.593 34.040 32.600 -0.255 0.000 1.601 381 M HN 0.961 nan 8.290 nan 0.000 0.440 382 E N 2.879 123.059 120.200 -0.032 0.000 2.313 382 E HA 0.525 4.930 4.350 0.091 0.000 0.276 382 E C -1.040 175.604 176.600 0.073 0.000 1.031 382 E CA -0.568 55.899 56.400 0.112 0.000 0.857 382 E CB 1.178 30.972 29.700 0.156 0.000 1.040 382 E HN 0.542 nan 8.360 nan 0.000 0.408 383 V N 0.954 120.926 119.914 0.097 0.000 3.074 383 V HA 0.992 5.166 4.120 0.091 0.000 0.314 383 V C 0.356 176.491 176.094 0.069 0.000 1.117 383 V CA 0.144 62.434 62.300 -0.017 0.000 1.014 383 V CB 1.004 32.717 31.823 -0.184 0.000 1.057 383 V HN 1.038 nan 8.190 nan 0.000 0.438 384 G N 2.064 110.877 108.800 0.022 0.000 2.352 384 G HA2 0.027 4.041 3.960 0.091 0.000 0.324 384 G HA3 0.027 4.041 3.960 0.091 0.000 0.324 384 G C -2.563 172.358 174.900 0.036 0.000 1.249 384 G CA -0.007 45.119 45.100 0.044 0.000 1.053 384 G HN 0.652 nan 8.290 nan 0.000 0.492 385 P HA -0.013 nan 4.420 nan 0.000 0.215 385 P C 2.225 179.480 177.300 -0.076 0.000 1.153 385 P CA 1.452 64.567 63.100 0.025 0.000 0.853 385 P CB 0.085 31.761 31.700 -0.041 0.000 0.788 386 L N -0.537 120.620 121.223 -0.111 0.000 2.056 386 L HA -0.019 4.376 4.340 0.091 0.000 0.207 386 L C 2.235 178.948 176.870 -0.261 0.000 1.078 386 L CA 1.860 56.564 54.840 -0.227 0.000 0.749 386 L CB -1.541 40.440 42.059 -0.129 0.000 0.901 386 L HN -0.131 nan 8.230 nan 0.000 0.433 387 A N -0.380 122.405 122.820 -0.059 0.000 1.877 387 A HA -0.220 4.154 4.320 0.091 0.000 0.216 387 A C 2.437 179.944 177.584 -0.128 0.000 1.186 387 A CA 1.796 53.819 52.037 -0.023 0.000 0.620 387 A CB -0.556 18.525 19.000 0.135 0.000 0.822 387 A HN 0.469 nan 8.150 nan 0.000 0.443 388 R N -1.029 119.396 120.500 -0.125 0.000 2.091 388 R HA -0.104 4.290 4.340 0.091 0.000 0.238 388 R C 2.335 178.347 176.300 -0.481 0.000 1.136 388 R CA 1.890 57.866 56.100 -0.207 0.000 0.959 388 R CB -0.801 29.464 30.300 -0.060 0.000 0.856 388 R HN 0.556 nan 8.270 nan 0.000 0.437 389 T N 0.683 114.970 114.554 -0.446 0.000 2.708 389 T HA -0.130 4.275 4.350 0.091 0.000 0.266 389 T C 1.583 176.010 174.700 -0.454 0.000 1.037 389 T CA 1.411 63.194 62.100 -0.528 0.000 1.146 389 T CB -0.318 68.335 68.868 -0.358 0.000 0.865 389 T HN 0.160 nan 8.240 nan 0.000 0.435 390 F N 0.642 120.358 119.950 -0.391 0.000 2.134 390 F HA 0.009 4.590 4.527 0.090 0.000 0.299 390 F C 2.218 177.896 175.800 -0.204 0.000 1.097 390 F CA 0.689 58.491 58.000 -0.330 0.000 1.264 390 F CB -0.366 38.299 39.000 -0.558 0.000 1.001 390 F HN 0.093 nan 8.300 nan 0.000 0.479 391 I N -0.171 120.364 120.570 -0.058 0.000 2.179 391 I HA -0.332 3.892 4.170 0.091 0.000 0.242 391 I C 2.663 178.708 176.117 -0.119 0.000 1.088 391 I CA 1.263 62.523 61.300 -0.067 0.000 1.357 391 I CB -0.700 37.251 38.000 -0.081 0.000 1.051 391 I HN 0.095 nan 8.210 nan 0.000 0.409 392 A N -0.105 122.532 122.820 -0.305 0.000 1.902 392 A HA -0.285 4.090 4.320 0.091 0.000 0.217 392 A C 2.301 179.819 177.584 -0.110 0.000 1.181 392 A CA 1.597 53.428 52.037 -0.343 0.000 0.623 392 A CB -1.059 17.334 19.000 -1.012 0.000 0.818 392 A HN 0.500 nan 8.150 nan 0.000 0.443 393 Y N 0.545 120.732 120.300 -0.189 0.000 2.145 393 Y HA -0.100 4.504 4.550 0.091 0.000 0.286 393 Y C 2.702 178.593 175.900 -0.015 0.000 1.145 393 Y CA 1.259 59.327 58.100 -0.054 0.000 1.148 393 Y CB -0.540 37.892 38.460 -0.046 0.000 0.981 393 Y HN 0.307 nan 8.280 nan 0.000 0.507 394 A N -0.037 122.830 122.820 0.080 0.000 1.972 394 A HA -0.193 4.182 4.320 0.091 0.000 0.219 394 A C 2.084 179.638 177.584 -0.049 0.000 1.169 394 A CA 1.876 53.921 52.037 0.014 0.000 0.635 394 A CB -0.496 18.541 19.000 0.062 0.000 0.810 394 A HN 0.511 nan 8.150 nan 0.000 0.446 395 K N -1.567 118.805 120.400 -0.047 0.000 2.444 395 K HA 0.216 4.591 4.320 0.091 0.000 0.193 395 K C 0.946 177.513 176.600 -0.055 0.000 1.024 395 K CA 0.439 56.702 56.287 -0.040 0.000 1.077 395 K CB -0.002 32.484 32.500 -0.023 0.000 0.833 395 K HN 0.634 nan 8.250 nan 0.000 0.517 396 G N 2.114 110.852 108.800 -0.103 0.000 2.176 396 G HA2 -0.285 3.730 3.960 0.091 0.000 0.252 396 G HA3 -0.285 3.730 3.960 0.091 0.000 0.252 396 G C -0.111 174.768 174.900 -0.036 0.000 1.024 396 G CA -0.097 44.935 45.100 -0.113 0.000 0.755 396 G HN 0.314 nan 8.290 nan 0.000 0.507 397 Q N -0.075 119.731 119.800 0.011 0.000 2.264 397 Q HA 0.055 4.450 4.340 0.091 0.000 0.296 397 Q C -0.735 175.325 176.000 0.100 0.000 1.103 397 Q CA -0.446 55.410 55.803 0.088 0.000 0.967 397 Q CB 0.788 29.617 28.738 0.151 0.000 1.090 397 Q HN 0.276 nan 8.270 nan 0.000 0.379 398 P HA -0.156 nan 4.420 nan 0.000 0.215 398 P C 0.422 177.733 177.300 0.019 0.000 1.153 398 P CA 1.108 64.225 63.100 0.027 0.000 0.853 398 P CB 0.347 32.054 31.700 0.013 0.000 0.788 399 D N -1.541 118.868 120.400 0.015 0.000 2.097 399 D HA -0.103 4.591 4.640 0.091 0.000 0.197 399 D C 1.821 178.032 176.300 -0.148 0.000 0.984 399 D CA 1.106 55.051 54.000 -0.092 0.000 0.826 399 D CB -0.815 39.896 40.800 -0.148 0.000 0.973 399 D HN 0.153 nan 8.370 nan 0.000 0.460 400 F N 1.057 120.965 119.950 -0.069 0.000 2.146 400 F HA -0.119 4.462 4.527 0.090 0.000 0.298 400 F C 2.373 178.208 175.800 0.058 0.000 1.096 400 F CA 0.913 58.877 58.000 -0.060 0.000 1.275 400 F CB -0.154 38.796 39.000 -0.083 0.000 1.008 400 F HN -0.158 nan 8.300 nan 0.000 0.480 401 K N 1.036 121.577 120.400 0.235 0.000 2.032 401 K HA -0.229 4.146 4.320 0.091 0.000 0.209 401 K C 2.074 178.759 176.600 0.142 0.000 1.048 401 K CA 1.688 58.094 56.287 0.198 0.000 0.927 401 K CB -0.280 32.218 32.500 -0.004 0.000 0.712 401 K HN 0.103 nan 8.250 nan 0.000 0.441 402 K N -0.355 120.068 120.400 0.037 0.000 2.002 402 K HA -0.109 4.266 4.320 0.091 0.000 0.209 402 K C 1.781 178.356 176.600 -0.042 0.000 1.048 402 K CA 1.738 58.017 56.287 -0.014 0.000 0.930 402 K CB -0.077 32.392 32.500 -0.051 0.000 0.714 402 K HN 0.044 nan 8.250 nan 0.000 0.438 403 V N 0.514 120.375 119.914 -0.088 0.000 2.379 403 V HA -0.178 3.997 4.120 0.091 0.000 0.245 403 V C 2.302 178.318 176.094 -0.129 0.000 1.044 403 V CA 1.271 63.485 62.300 -0.144 0.000 1.036 403 V CB -0.007 31.672 31.823 -0.240 0.000 0.664 403 V HN 0.166 nan 8.190 nan 0.000 0.453 404 V N 0.427 120.289 119.914 -0.086 0.000 2.287 404 V HA -0.282 3.892 4.120 0.091 0.000 0.248 404 V C 2.314 178.332 176.094 -0.127 0.000 1.053 404 V CA 2.326 64.528 62.300 -0.163 0.000 1.027 404 V CB -0.712 30.938 31.823 -0.287 0.000 0.646 404 V HN 0.543 nan 8.190 nan 0.000 0.447 405 D N -0.656 119.745 120.400 0.001 0.000 2.178 405 D HA -0.182 4.512 4.640 0.091 0.000 0.201 405 D C 2.048 178.322 176.300 -0.043 0.000 0.980 405 D CA 1.137 55.143 54.000 0.011 0.000 0.842 405 D CB -0.323 40.522 40.800 0.075 0.000 0.948 405 D HN 0.301 nan 8.370 nan 0.000 0.472 406 M N 0.680 120.240 119.600 -0.066 0.000 2.086 406 M HA -0.145 4.390 4.480 0.091 0.000 0.261 406 M C 1.920 178.158 176.300 -0.103 0.000 1.067 406 M CA 1.202 56.451 55.300 -0.085 0.000 1.116 406 M CB -0.345 32.193 32.600 -0.103 0.000 1.348 406 M HN -0.122 nan 8.290 nan 0.000 0.407 407 V N 1.161 120.997 119.914 -0.130 0.000 2.307 407 V HA -0.285 3.890 4.120 0.091 0.000 0.245 407 V C 2.635 178.654 176.094 -0.125 0.000 1.045 407 V CA 1.504 63.715 62.300 -0.147 0.000 1.024 407 V CB -0.732 30.979 31.823 -0.187 0.000 0.651 407 V HN 0.496 nan 8.190 nan 0.000 0.449 408 L N 0.348 121.498 121.223 -0.121 0.000 2.083 408 L HA -0.098 4.296 4.340 0.091 0.000 0.209 408 L C 2.575 179.405 176.870 -0.067 0.000 1.083 408 L CA 1.767 56.549 54.840 -0.096 0.000 0.752 408 L CB -1.070 40.935 42.059 -0.091 0.000 0.899 408 L HN 0.487 nan 8.230 nan 0.000 0.433 409 G N -0.724 108.040 108.800 -0.061 0.000 2.421 409 G HA2 -0.195 3.819 3.960 0.091 0.000 0.217 409 G HA3 -0.195 3.819 3.960 0.091 0.000 0.217 409 G C 1.761 176.625 174.900 -0.058 0.000 1.143 409 G CA 0.139 45.210 45.100 -0.049 0.000 0.784 409 G HN 0.046 nan 8.290 nan 0.000 0.541 410 K N 0.567 120.922 120.400 -0.074 0.000 2.031 410 K HA 0.144 4.519 4.320 0.091 0.000 0.205 410 K C 2.367 178.919 176.600 -0.080 0.000 1.049 410 K CA 0.726 56.965 56.287 -0.080 0.000 0.939 410 K CB -0.475 31.968 32.500 -0.095 0.000 0.717 410 K HN 0.367 nan 8.250 nan 0.000 0.438 411 L N 0.599 121.774 121.223 -0.081 0.000 2.492 411 L HA 0.042 4.436 4.340 0.091 0.000 0.223 411 L C 0.428 177.264 176.870 -0.057 0.000 1.132 411 L CA 0.108 54.904 54.840 -0.074 0.000 0.850 411 L CB -0.143 41.872 42.059 -0.073 0.000 0.966 411 L HN -0.017 nan 8.230 nan 0.000 0.454 412 S N 0.179 115.849 115.700 -0.051 0.000 3.711 412 S HA -0.103 4.421 4.470 0.091 0.000 0.374 412 S C -0.108 174.476 174.600 -0.026 0.000 0.969 412 S CA 0.626 58.804 58.200 -0.037 0.000 1.198 412 S CB -1.548 61.630 63.200 -0.037 0.000 0.903 412 S HN 0.392 nan 8.310 nan 0.000 0.493 413 V N -1.930 117.967 119.914 -0.027 0.000 2.962 413 V HA 0.971 5.145 4.120 0.091 0.000 0.313 413 V C -2.367 173.720 176.094 -0.012 0.000 1.099 413 V CA -2.386 59.906 62.300 -0.014 0.000 0.971 413 V CB 2.103 33.918 31.823 -0.012 0.000 1.028 413 V HN 0.083 nan 8.190 nan 0.000 0.430 414 P HA 0.378 nan 4.420 nan 0.000 0.276 414 P C 0.652 177.960 177.300 0.014 0.000 1.252 414 P CA 0.058 63.170 63.100 0.021 0.000 0.802 414 P CB 1.591 33.316 31.700 0.041 0.000 1.035 415 A N 1.249 124.082 122.820 0.021 0.000 2.019 415 A HA -0.146 4.229 4.320 0.091 0.000 0.219 415 A C 1.951 179.588 177.584 0.089 0.000 1.164 415 A CA 2.255 54.283 52.037 -0.015 0.000 0.644 415 A CB -1.971 17.022 19.000 -0.012 0.000 0.805 415 A HN 0.701 nan 8.150 nan 0.000 0.449 416 T N -2.144 112.499 114.554 0.148 0.000 2.929 416 T HA 0.036 4.440 4.350 0.091 0.000 0.271 416 T C 1.749 176.597 174.700 0.247 0.000 1.085 416 T CA 1.352 63.611 62.100 0.266 0.000 1.125 416 T CB -0.493 68.490 68.868 0.192 0.000 0.874 416 T HN 0.580 nan 8.240 nan 0.000 0.494 417 A N 1.273 124.170 122.820 0.128 0.000 2.121 417 A HA 0.270 4.645 4.320 0.091 0.000 0.218 417 A C 2.251 179.891 177.584 0.092 0.000 1.154 417 A CA 0.690 52.788 52.037 0.102 0.000 0.679 417 A CB -0.794 18.238 19.000 0.052 0.000 0.795 417 A HN 0.598 nan 8.150 nan 0.000 0.458 418 L N -0.582 120.671 121.223 0.051 0.000 2.478 418 L HA -0.036 4.359 4.340 0.091 0.000 0.223 418 L C 0.516 177.458 176.870 0.120 0.000 1.140 418 L CA 0.154 54.968 54.840 -0.044 0.000 0.842 418 L CB -0.454 41.386 42.059 -0.364 0.000 0.953 418 L HN 0.405 nan 8.230 nan 0.000 0.452 419 H N 1.215 120.500 119.070 0.358 0.000 2.998 419 H HA 0.256 4.866 4.556 0.090 0.000 0.241 419 H C 0.135 175.591 175.328 0.213 0.000 1.852 419 H CA 0.206 56.454 56.048 0.334 0.000 1.419 419 H CB -0.179 29.705 29.762 0.203 0.000 1.793 419 H HN 0.273 nan 8.280 nan 0.000 0.553 420 S N -0.745 115.116 115.700 0.268 0.000 2.636 420 S HA 0.098 4.622 4.470 0.091 0.000 0.266 420 S C 0.820 175.542 174.600 0.204 0.000 1.147 420 S CA -0.757 57.575 58.200 0.220 0.000 0.815 420 S CB 1.476 64.796 63.200 0.199 0.000 1.119 420 S HN 0.146 nan 8.310 nan 0.000 0.470 421 T N 1.067 115.796 114.554 0.291 0.000 2.821 421 T HA -0.051 4.354 4.350 0.091 0.000 0.267 421 T C 1.746 176.631 174.700 0.308 0.000 1.046 421 T CA 1.705 64.015 62.100 0.349 0.000 1.139 421 T CB -0.569 68.667 68.868 0.613 0.000 0.871 421 T HN 0.521 nan 8.240 nan 0.000 0.454 422 L N 1.510 122.923 121.223 0.316 0.000 2.017 422 L HA 0.098 4.492 4.340 0.091 0.000 0.208 422 L C 2.513 179.402 176.870 0.031 0.000 1.073 422 L CA 2.109 57.037 54.840 0.146 0.000 0.745 422 L CB -1.309 40.855 42.059 0.176 0.000 0.894 422 L HN 0.270 nan 8.230 nan 0.000 0.432 423 G N -0.940 107.880 108.800 0.034 0.000 2.418 423 G HA2 -0.313 3.701 3.960 0.091 0.000 0.217 423 G HA3 -0.313 3.701 3.960 0.091 0.000 0.217 423 G C 1.823 176.656 174.900 -0.112 0.000 1.158 423 G CA 0.747 45.803 45.100 -0.074 0.000 0.771 423 G HN 0.419 nan 8.290 nan 0.000 0.545 424 R N -0.205 120.266 120.500 -0.047 0.000 2.091 424 R HA -0.093 4.302 4.340 0.091 0.000 0.238 424 R C 2.651 178.919 176.300 -0.053 0.000 1.136 424 R CA 2.005 58.051 56.100 -0.089 0.000 0.959 424 R CB -0.422 29.793 30.300 -0.141 0.000 0.856 424 R HN 0.358 nan 8.270 nan 0.000 0.437 425 T N 0.259 114.831 114.554 0.030 0.000 2.737 425 T HA -0.051 4.354 4.350 0.091 0.000 0.265 425 T C 1.829 176.500 174.700 -0.049 0.000 1.038 425 T CA 1.191 63.342 62.100 0.084 0.000 1.144 425 T CB -0.319 68.613 68.868 0.105 0.000 0.866 425 T HN 0.433 nan 8.240 nan 0.000 0.434 426 A N 1.745 124.489 122.820 -0.126 0.000 1.883 426 A HA 0.075 4.449 4.320 0.091 0.000 0.217 426 A C 2.677 180.131 177.584 -0.217 0.000 1.186 426 A CA 1.985 53.901 52.037 -0.202 0.000 0.624 426 A CB -1.246 17.631 19.000 -0.206 0.000 0.822 426 A HN 0.510 nan 8.150 nan 0.000 0.444 427 A N -0.388 122.307 122.820 -0.208 0.000 1.948 427 A HA -0.230 4.144 4.320 0.091 0.000 0.220 427 A C 2.228 179.728 177.584 -0.140 0.000 1.177 427 A CA 1.976 53.893 52.037 -0.201 0.000 0.636 427 A CB -0.527 18.331 19.000 -0.238 0.000 0.815 427 A HN 0.592 nan 8.150 nan 0.000 0.449 428 R N -0.723 119.682 120.500 -0.159 0.000 2.081 428 R HA -0.110 4.284 4.340 0.091 0.000 0.235 428 R C 2.233 178.450 176.300 -0.138 0.000 1.131 428 R CA 1.622 57.582 56.100 -0.233 0.000 0.960 428 R CB -0.621 29.520 30.300 -0.265 0.000 0.856 428 R HN 0.466 nan 8.270 nan 0.000 0.436 429 G N 0.648 109.311 108.800 -0.228 0.000 2.394 429 G HA2 -0.187 3.828 3.960 0.091 0.000 0.215 429 G HA3 -0.187 3.828 3.960 0.091 0.000 0.215 429 G C 1.458 176.148 174.900 -0.350 0.000 1.165 429 G CA 0.642 45.425 45.100 -0.528 0.000 0.784 429 G HN 0.249 nan 8.290 nan 0.000 0.535 430 I N 1.548 121.955 120.570 -0.271 0.000 2.118 430 I HA -0.251 3.974 4.170 0.091 0.000 0.241 430 I C 2.964 178.946 176.117 -0.225 0.000 1.070 430 I CA 1.991 63.140 61.300 -0.253 0.000 1.327 430 I CB -0.246 37.625 38.000 -0.215 0.000 1.034 430 I HN 0.486 nan 8.210 nan 0.000 0.405 431 E N 0.074 120.235 120.200 -0.065 0.000 2.274 431 E HA -0.154 4.251 4.350 0.091 0.000 0.194 431 E C 1.821 178.554 176.600 0.221 0.000 0.996 431 E CA 1.533 57.967 56.400 0.056 0.000 0.840 431 E CB -0.396 29.541 29.700 0.396 0.000 0.772 431 E HN 0.376 nan 8.360 nan 0.000 0.491 432 T N 1.090 115.781 114.554 0.228 0.000 2.777 432 T HA -0.046 4.359 4.350 0.091 0.000 0.266 432 T C 2.061 176.812 174.700 0.085 0.000 1.040 432 T CA 1.317 63.586 62.100 0.281 0.000 1.141 432 T CB -0.265 68.824 68.868 0.368 0.000 0.868 432 T HN 0.405 nan 8.240 nan 0.000 0.444 433 A N 1.280 124.060 122.820 -0.065 0.000 1.908 433 A HA -0.051 4.323 4.320 0.091 0.000 0.218 433 A C 2.279 179.778 177.584 -0.142 0.000 1.181 433 A CA 1.296 53.255 52.037 -0.130 0.000 0.627 433 A CB -0.810 18.065 19.000 -0.208 0.000 0.818 433 A HN 0.532 nan 8.150 nan 0.000 0.445 434 I N -0.641 119.823 120.570 -0.177 0.000 2.202 434 I HA -0.197 4.028 4.170 0.091 0.000 0.242 434 I C 2.356 178.415 176.117 -0.096 0.000 1.091 434 I CA 1.018 62.197 61.300 -0.203 0.000 1.368 434 I CB -0.428 37.308 38.000 -0.441 0.000 1.058 434 I HN 0.149 nan 8.210 nan 0.000 0.410 435 V N 0.380 120.323 119.914 0.048 0.000 2.255 435 V HA -0.370 3.804 4.120 0.091 0.000 0.247 435 V C 2.668 178.665 176.094 -0.162 0.000 1.051 435 V CA 2.054 64.319 62.300 -0.057 0.000 1.018 435 V CB -0.703 31.162 31.823 0.071 0.000 0.641 435 V HN 0.581 nan 8.190 nan 0.000 0.445 436 c N 0.205 118.758 118.600 -0.078 0.000 2.391 436 c HA -0.221 4.404 4.570 0.091 0.000 0.276 436 c C 3.048 177.029 174.090 -0.182 0.000 1.217 436 c CA 1.111 57.381 56.329 -0.099 0.000 1.766 436 c CB -1.384 41.096 42.510 -0.050 0.000 2.046 436 c HN 0.659 nan 8.230 nan 0.000 0.475 437 A N -0.067 122.626 122.820 -0.213 0.000 2.121 437 A HA -0.116 4.258 4.320 0.091 0.000 0.218 437 A C 1.862 179.235 177.584 -0.351 0.000 1.154 437 A CA 1.419 53.313 52.037 -0.239 0.000 0.679 437 A CB -0.451 18.421 19.000 -0.215 0.000 0.795 437 A HN 0.773 nan 8.150 nan 0.000 0.458 438 N N -1.007 117.366 118.700 -0.544 0.000 2.325 438 N HA 0.032 4.827 4.740 0.091 0.000 0.182 438 N C 1.269 176.236 175.510 -0.906 0.000 1.088 438 N CA 0.198 52.665 53.050 -0.972 0.000 0.879 438 N CB -0.002 37.421 38.487 -1.773 0.000 0.983 438 N HN 0.272 nan 8.380 nan 0.000 0.471 439 M N 1.399 120.721 119.600 -0.464 0.000 2.073 439 M HA -0.173 4.362 4.480 0.091 0.000 0.258 439 M C 2.138 178.384 176.300 -0.091 0.000 1.070 439 M CA 1.498 56.704 55.300 -0.158 0.000 1.103 439 M CB -1.152 31.380 32.600 -0.114 0.000 1.321 439 M HN 0.180 nan 8.290 nan 0.000 0.405 440 E N 0.346 120.463 120.200 -0.138 0.000 2.058 440 E HA -0.241 4.163 4.350 0.091 0.000 0.194 440 E C 2.099 178.667 176.600 -0.053 0.000 0.997 440 E CA 1.775 58.129 56.400 -0.076 0.000 0.801 440 E CB -0.049 29.598 29.700 -0.087 0.000 0.746 440 E HN 0.459 nan 8.360 nan 0.000 0.450 441 K N -0.292 120.025 120.400 -0.137 0.000 2.026 441 K HA -0.179 4.195 4.320 0.091 0.000 0.208 441 K C 1.894 178.524 176.600 0.050 0.000 1.048 441 K CA 1.628 57.856 56.287 -0.099 0.000 0.929 441 K CB -0.246 32.122 32.500 -0.220 0.000 0.713 441 K HN 0.246 nan 8.250 nan 0.000 0.439 442 W N 1.208 122.490 121.300 -0.031 0.000 2.381 442 W HA -0.064 4.651 4.660 0.093 0.000 0.301 442 W C 2.009 178.540 176.519 0.020 0.000 1.205 442 W CA 0.527 57.862 57.345 -0.016 0.000 1.285 442 W CB -0.733 28.702 29.460 -0.042 0.000 1.133 442 W HN 0.102 nan 8.180 nan 0.000 0.521 443 I N 0.264 120.990 120.570 0.260 0.000 2.179 443 I HA -0.309 3.915 4.170 0.091 0.000 0.242 443 I C 2.569 178.764 176.117 0.130 0.000 1.088 443 I CA 1.521 62.944 61.300 0.205 0.000 1.357 443 I CB -0.637 37.486 38.000 0.206 0.000 1.051 443 I HN -0.138 nan 8.210 nan 0.000 0.409 444 K N 1.022 121.480 120.400 0.097 0.000 2.063 444 K HA -0.276 4.098 4.320 0.091 0.000 0.208 444 K C 2.108 178.751 176.600 0.072 0.000 1.048 444 K CA 1.814 58.141 56.287 0.066 0.000 0.928 444 K CB -0.106 32.417 32.500 0.040 0.000 0.713 444 K HN 0.313 nan 8.250 nan 0.000 0.442 445 E N 0.432 120.690 120.200 0.097 0.000 2.058 445 E HA -0.251 4.153 4.350 0.091 0.000 0.194 445 E C 2.044 178.687 176.600 0.072 0.000 0.997 445 E CA 1.508 57.963 56.400 0.092 0.000 0.801 445 E CB -0.085 29.694 29.700 0.131 0.000 0.746 445 E HN 0.354 nan 8.360 nan 0.000 0.450 446 M N -0.138 119.507 119.600 0.076 0.000 2.200 446 M HA -0.046 4.489 4.480 0.091 0.000 0.265 446 M C 2.167 178.490 176.300 0.039 0.000 1.066 446 M CA 1.339 56.667 55.300 0.047 0.000 1.127 446 M CB 0.026 32.644 32.600 0.031 0.000 1.379 446 M HN 0.216 nan 8.290 nan 0.000 0.420 447 A N 0.688 123.537 122.820 0.048 0.000 1.865 447 A HA -0.211 4.164 4.320 0.091 0.000 0.217 447 A C 1.647 179.252 177.584 0.036 0.000 1.191 447 A CA 2.223 54.284 52.037 0.040 0.000 0.623 447 A CB -0.971 18.057 19.000 0.047 0.000 0.826 447 A HN 0.523 nan 8.150 nan 0.000 0.444 448 D N -0.681 119.742 120.400 0.038 0.000 2.117 448 D HA -0.102 4.593 4.640 0.091 0.000 0.197 448 D C 2.274 178.594 176.300 0.033 0.000 0.987 448 D CA 1.583 55.603 54.000 0.033 0.000 0.829 448 D CB -0.460 40.360 40.800 0.033 0.000 0.961 448 D HN 0.399 nan 8.370 nan 0.000 0.460 449 S N -0.222 115.500 115.700 0.036 0.000 2.355 449 S HA -0.085 4.440 4.470 0.091 0.000 0.222 449 S C 2.134 176.756 174.600 0.037 0.000 1.031 449 S CA 1.731 59.952 58.200 0.035 0.000 0.993 449 S CB -0.566 62.655 63.200 0.035 0.000 0.859 449 S HN 0.313 nan 8.310 nan 0.000 0.453 450 G N 0.646 109.468 108.800 0.037 0.000 2.422 450 G HA2 -0.053 3.961 3.960 0.091 0.000 0.218 450 G HA3 -0.053 3.961 3.960 0.091 0.000 0.218 450 G C 1.628 176.553 174.900 0.043 0.000 1.146 450 G CA 0.945 46.072 45.100 0.044 0.000 0.769 450 G HN 0.689 nan 8.290 nan 0.000 0.547 451 A N 0.352 123.193 122.820 0.035 0.000 1.969 451 A HA 0.088 4.462 4.320 0.091 0.000 0.218 451 A C 2.281 179.882 177.584 0.027 0.000 1.169 451 A CA 1.892 53.947 52.037 0.029 0.000 0.635 451 A CB -0.230 18.785 19.000 0.025 0.000 0.810 451 A HN 0.375 nan 8.150 nan 0.000 0.445 452 K N -1.179 119.239 120.400 0.029 0.000 2.186 452 K HA -0.001 4.373 4.320 0.091 0.000 0.202 452 K C -0.425 176.192 176.600 0.028 0.000 1.052 452 K CA 1.051 57.353 56.287 0.026 0.000 0.965 452 K CB 0.239 32.754 32.500 0.025 0.000 0.746 452 K HN 0.537 nan 8.250 nan 0.000 0.457 453 D N -0.880 119.542 120.400 0.036 0.000 2.726 453 D HA -0.020 4.675 4.640 0.091 0.000 0.203 453 D C -1.112 175.226 176.300 0.063 0.000 1.297 453 D CA -0.572 53.453 54.000 0.042 0.000 0.863 453 D CB 0.358 41.181 40.800 0.038 0.000 1.669 453 D HN 0.160 nan 8.370 nan 0.000 0.561 454 N N 1.680 120.427 118.700 0.079 0.000 2.295 454 N HA 0.067 4.861 4.740 0.091 0.000 0.221 454 N C -0.417 175.225 175.510 0.221 0.000 1.129 454 N CA -0.536 52.598 53.050 0.141 0.000 0.836 454 N CB 0.304 38.884 38.487 0.155 0.000 1.040 454 N HN 0.160 nan 8.380 nan 0.000 0.494 455 T N 1.286 115.931 114.554 0.152 0.000 2.866 455 T HA -0.039 4.365 4.350 0.091 0.000 0.293 455 T C 0.618 175.405 174.700 0.146 0.000 1.005 455 T CA 0.180 62.378 62.100 0.163 0.000 1.162 455 T CB 0.992 69.918 68.868 0.097 0.000 0.968 455 T HN 0.272 nan 8.240 nan 0.000 0.530 456 L N 3.321 124.638 121.223 0.157 0.000 3.076 456 L HA 0.445 4.840 4.340 0.091 0.000 0.271 456 L C 0.084 176.941 176.870 -0.022 0.000 1.152 456 L CA 0.245 55.080 54.840 -0.008 0.000 0.996 456 L CB 0.803 42.701 42.059 -0.268 0.000 1.453 456 L HN 0.728 nan 8.230 nan 0.000 0.571 457 C N 0.626 119.961 119.300 0.058 0.000 2.535 457 C HA 0.860 5.374 4.460 0.091 0.000 0.319 457 C C 0.248 175.305 174.990 0.111 0.000 1.171 457 C CA -0.452 58.607 59.018 0.069 0.000 1.394 457 C CB 0.503 28.297 27.740 0.089 0.000 1.990 457 C HN 0.467 nan 8.230 nan 0.000 0.466 458 A N 4.943 127.830 122.820 0.111 0.000 2.279 458 A HA 0.679 5.054 4.320 0.091 0.000 0.303 458 A C -0.347 177.367 177.584 0.217 0.000 1.108 458 A CA -0.433 51.682 52.037 0.131 0.000 0.830 458 A CB 0.500 19.559 19.000 0.098 0.000 1.106 458 A HN 0.902 nan 8.150 nan 0.000 0.493 459 K N 1.278 121.779 120.400 0.167 0.000 2.202 459 K HA 0.379 4.753 4.320 0.091 0.000 0.264 459 K C -0.560 176.192 176.600 0.253 0.000 1.010 459 K CA 0.153 56.530 56.287 0.151 0.000 0.940 459 K CB 0.712 33.243 32.500 0.050 0.000 0.983 459 K HN 0.787 nan 8.250 nan 0.000 0.475 460 W N 0.583 121.889 121.300 0.011 0.000 3.005 460 W HA 0.465 5.182 4.660 0.094 0.000 0.343 460 W C -1.453 175.072 176.519 0.010 0.000 1.243 460 W CA -0.696 56.653 57.345 0.008 0.000 1.186 460 W CB 0.871 30.334 29.460 0.005 0.000 1.453 460 W HN 0.460 nan 8.180 nan 0.000 0.575 461 E N 1.520 121.824 120.200 0.173 0.000 2.292 461 E HA 0.317 4.722 4.350 0.091 0.000 0.272 461 E C -1.110 175.616 176.600 0.209 0.000 0.881 461 E CA -1.280 55.102 56.400 -0.030 0.000 0.754 461 E CB 3.049 32.749 29.700 0.000 0.000 1.201 461 E HN 0.340 nan 8.360 nan 0.000 0.425 462 M N 5.396 125.051 119.600 0.092 0.000 2.184 462 M HA 0.226 4.761 4.480 0.091 0.000 0.351 462 M C -2.381 174.002 176.300 0.139 0.000 1.395 462 M CA -1.591 53.867 55.300 0.264 0.000 1.117 462 M CB 0.471 33.206 32.600 0.224 0.000 1.708 462 M HN 0.133 nan 8.290 nan 0.000 0.468 463 P HA 0.163 nan 4.420 nan 0.000 0.277 463 P C -0.380 176.960 177.300 0.066 0.000 1.240 463 P CA -0.116 63.033 63.100 0.082 0.000 0.798 463 P CB 0.932 32.676 31.700 0.074 0.000 0.979 464 E N 1.401 121.627 120.200 0.044 0.000 2.051 464 E HA -0.174 4.231 4.350 0.091 0.000 0.192 464 E C 0.248 176.868 176.600 0.033 0.000 0.991 464 E CA 1.455 57.876 56.400 0.035 0.000 0.799 464 E CB 0.148 29.862 29.700 0.023 0.000 0.748 464 E HN 0.628 nan 8.360 nan 0.000 0.449 465 E N -0.581 119.635 120.200 0.027 0.000 2.290 465 E HA 0.454 4.859 4.350 0.091 0.000 0.274 465 E C -1.571 175.035 176.600 0.010 0.000 0.889 465 E CA -0.518 55.892 56.400 0.017 0.000 0.760 465 E CB 1.502 31.206 29.700 0.007 0.000 1.206 465 E HN 0.077 nan 8.360 nan 0.000 0.419 466 S N 2.519 118.222 115.700 0.004 0.000 2.661 466 S HA 0.577 5.102 4.470 0.091 0.000 0.268 466 S C -2.043 172.535 174.600 -0.036 0.000 1.162 466 S CA -0.805 57.387 58.200 -0.013 0.000 0.817 466 S CB 1.109 64.316 63.200 0.012 0.000 1.141 466 S HN 0.571 nan 8.310 nan 0.000 0.477 467 K N 0.039 120.398 120.400 -0.068 0.000 2.509 467 K HA 0.855 5.229 4.320 0.091 0.000 0.266 467 K C -0.461 176.140 176.600 0.001 0.000 0.987 467 K CA -0.958 55.278 56.287 -0.085 0.000 0.868 467 K CB 1.549 33.821 32.500 -0.380 0.000 1.421 467 K HN 0.876 nan 8.250 nan 0.000 0.444 468 G N 0.073 108.968 108.800 0.159 0.000 2.646 468 G HA2 0.513 4.528 3.960 0.091 0.000 0.291 468 G HA3 0.513 4.528 3.960 0.091 0.000 0.291 468 G C -2.056 172.916 174.900 0.120 0.000 1.445 468 G CA -0.646 44.533 45.100 0.132 0.000 0.814 468 G HN 0.526 nan 8.290 nan 0.000 0.495 469 V N -0.216 119.630 119.914 -0.113 0.000 2.709 469 V HA 0.904 5.079 4.120 0.091 0.000 0.308 469 V C 0.096 175.890 176.094 -0.500 0.000 1.062 469 V CA 0.148 62.134 62.300 -0.524 0.000 0.901 469 V CB 1.923 33.175 31.823 -0.953 0.000 1.003 469 V HN 1.505 nan 8.190 nan 0.000 0.425 470 G N 6.429 114.891 108.800 -0.563 0.000 2.422 470 G HA2 0.651 4.666 3.960 0.091 0.000 0.317 470 G HA3 0.651 4.666 3.960 0.091 0.000 0.317 470 G C -1.195 173.361 174.900 -0.573 0.000 1.210 470 G CA -0.603 44.209 45.100 -0.480 0.000 0.930 470 G HN 0.773 nan 8.290 nan 0.000 0.468 471 L N 1.520 122.383 121.223 -0.600 0.000 2.325 471 L HA 0.856 5.251 4.340 0.091 0.000 0.278 471 L C 0.352 176.899 176.870 -0.540 0.000 1.023 471 L CA -0.819 53.671 54.840 -0.584 0.000 0.811 471 L CB 2.028 43.661 42.059 -0.710 0.000 1.249 471 L HN 0.627 nan 8.230 nan 0.000 0.431 472 A N 1.370 124.058 122.820 -0.220 0.000 2.594 472 A HA 0.574 4.948 4.320 0.091 0.000 0.295 472 A C -1.744 175.872 177.584 0.053 0.000 1.071 472 A CA -0.586 51.355 52.037 -0.160 0.000 0.685 472 A CB 1.685 20.540 19.000 -0.243 0.000 1.285 472 A HN 0.658 nan 8.150 nan 0.000 0.405 473 D N 1.400 121.842 120.400 0.071 0.000 2.467 473 D HA 0.573 5.268 4.640 0.091 0.000 0.220 473 D C 0.529 176.911 176.300 0.137 0.000 1.103 473 D CA 0.534 54.595 54.000 0.100 0.000 0.886 473 D CB 1.298 42.195 40.800 0.161 0.000 1.025 473 D HN 0.829 nan 8.370 nan 0.000 0.514 474 A N 3.836 126.688 122.820 0.054 0.000 2.280 474 A HA 0.411 4.785 4.320 0.091 0.000 0.268 474 A C -1.297 176.242 177.584 -0.076 0.000 1.111 474 A CA -0.944 51.109 52.037 0.026 0.000 0.814 474 A CB 0.154 19.120 19.000 -0.058 0.000 1.093 474 A HN 0.370 nan 8.150 nan 0.000 0.498 475 P HA -0.130 nan 4.420 nan 0.000 0.217 475 P C 0.967 178.225 177.300 -0.070 0.000 1.148 475 P CA 1.483 64.303 63.100 -0.467 0.000 0.828 475 P CB 0.087 31.582 31.700 -0.341 0.000 0.783 476 R N -1.985 118.511 120.500 -0.007 0.000 2.312 476 R HA 0.411 4.806 4.340 0.091 0.000 0.205 476 R C 1.060 177.395 176.300 0.059 0.000 0.904 476 R CA 0.438 56.567 56.100 0.049 0.000 1.052 476 R CB 0.403 30.753 30.300 0.083 0.000 1.014 476 R HN 0.206 nan 8.270 nan 0.000 0.503 477 G N 0.075 108.894 108.800 0.030 0.000 2.278 477 G HA2 0.097 4.112 3.960 0.091 0.000 0.265 477 G HA3 0.097 4.112 3.960 0.091 0.000 0.265 477 G C -1.461 173.397 174.900 -0.069 0.000 1.329 477 G CA -0.621 44.472 45.100 -0.012 0.000 1.017 477 G HN 0.145 nan 8.290 nan 0.000 0.472 478 A N -0.210 122.451 122.820 -0.266 0.000 2.473 478 A HA 0.547 4.922 4.320 0.091 0.000 0.282 478 A C 0.004 177.521 177.584 -0.112 0.000 1.163 478 A CA 0.621 52.326 52.037 -0.554 0.000 0.827 478 A CB 0.058 18.158 19.000 -1.500 0.000 1.098 478 A HN 1.998 nan 8.150 nan 0.000 0.515 479 L N 3.750 125.071 121.223 0.163 0.000 2.322 479 L HA 0.754 5.148 4.340 0.091 0.000 0.281 479 L C 0.036 177.122 176.870 0.360 0.000 1.014 479 L CA 0.207 55.202 54.840 0.259 0.000 0.815 479 L CB 1.915 43.984 42.059 0.017 0.000 1.247 479 L HN 0.642 nan 8.230 nan 0.000 0.421 480 S N 2.486 118.420 115.700 0.389 0.000 2.547 480 S HA 0.624 5.149 4.470 0.091 0.000 0.281 480 S C -0.936 173.757 174.600 0.155 0.000 1.118 480 S CA -0.755 57.485 58.200 0.067 0.000 0.947 480 S CB 1.036 64.228 63.200 -0.013 0.000 1.053 480 S HN 0.773 nan 8.310 nan 0.000 0.482 481 H N 0.503 119.334 119.070 -0.399 0.000 2.495 481 H HA 0.491 5.129 4.556 0.138 0.000 0.348 481 H C -1.563 173.372 175.328 -0.654 0.000 1.113 481 H CA -0.731 55.140 56.048 -0.294 0.000 1.195 481 H CB 1.350 31.047 29.762 -0.109 0.000 1.521 481 H HN 0.627 nan 8.280 nan 0.000 0.509 482 W N 3.853 124.855 121.300 -0.496 0.000 2.781 482 W HA 0.478 5.181 4.660 0.071 0.000 0.333 482 W C -0.775 175.413 176.519 -0.552 0.000 1.047 482 W CA -0.538 56.535 57.345 -0.453 0.000 1.236 482 W CB 1.166 30.334 29.460 -0.488 0.000 1.394 482 W HN 0.309 nan 8.180 nan 0.000 0.466 483 I N 3.499 124.014 120.570 -0.092 0.000 2.530 483 I HA 0.539 4.764 4.170 0.091 0.000 0.297 483 I C -0.369 175.840 176.117 0.153 0.000 1.011 483 I CA -1.248 60.002 61.300 -0.082 0.000 1.107 483 I CB 1.230 39.191 38.000 -0.064 0.000 1.285 483 I HN 0.366 nan 8.210 nan 0.000 0.436 484 R N 7.709 128.286 120.500 0.128 0.000 2.387 484 R HA 0.571 4.966 4.340 0.091 0.000 0.314 484 R C -1.165 175.183 176.300 0.079 0.000 0.958 484 R CA -0.738 55.412 56.100 0.084 0.000 0.846 484 R CB 1.865 32.211 30.300 0.076 0.000 1.147 484 R HN 0.555 nan 8.270 nan 0.000 0.447 485 I N 2.563 123.167 120.570 0.056 0.000 2.359 485 I HA 0.341 4.566 4.170 0.091 0.000 0.294 485 I C -0.038 176.104 176.117 0.042 0.000 0.987 485 I CA -0.457 60.879 61.300 0.061 0.000 1.225 485 I CB 1.534 39.574 38.000 0.067 0.000 1.366 485 I HN 0.333 nan 8.210 nan 0.000 0.466 486 K N 3.906 124.332 120.400 0.043 0.000 2.513 486 K HA 0.492 4.866 4.320 0.091 0.000 0.251 486 K C 0.210 176.830 176.600 0.033 0.000 0.939 486 K CA -0.372 55.934 56.287 0.031 0.000 0.793 486 K CB 1.871 34.387 32.500 0.026 0.000 1.241 486 K HN 0.774 nan 8.250 nan 0.000 0.431 487 G N 3.849 112.666 108.800 0.029 0.000 2.305 487 G HA2 -0.340 3.674 3.960 0.091 0.000 0.287 487 G HA3 -0.340 3.674 3.960 0.091 0.000 0.287 487 G C 0.045 174.967 174.900 0.037 0.000 1.036 487 G CA 0.991 46.108 45.100 0.028 0.000 0.887 487 G HN 0.875 nan 8.290 nan 0.000 0.505 488 K N -2.609 117.819 120.400 0.047 0.000 3.349 488 K HA -0.221 4.154 4.320 0.091 0.000 0.310 488 K C 0.824 177.465 176.600 0.068 0.000 1.267 488 K CA 1.902 58.228 56.287 0.065 0.000 0.920 488 K CB -0.643 31.894 32.500 0.061 0.000 1.240 488 K HN 0.525 nan 8.250 nan 0.000 0.453 489 K N 0.363 120.797 120.400 0.057 0.000 2.352 489 K HA 0.467 4.841 4.320 0.091 0.000 0.240 489 K C 0.246 176.883 176.600 0.061 0.000 1.017 489 K CA -0.910 55.408 56.287 0.052 0.000 0.851 489 K CB 0.991 33.512 32.500 0.035 0.000 1.261 489 K HN -0.002 nan 8.250 nan 0.000 0.451 490 I N 1.950 122.555 120.570 0.058 0.000 2.505 490 I HA -0.088 4.137 4.170 0.091 0.000 0.287 490 I C 1.148 177.308 176.117 0.072 0.000 1.104 490 I CA 0.399 61.752 61.300 0.089 0.000 1.387 490 I CB 0.339 38.390 38.000 0.085 0.000 1.404 490 I HN 0.596 nan 8.210 nan 0.000 0.528 491 D N 4.725 125.175 120.400 0.082 0.000 2.262 491 D HA -0.014 4.681 4.640 0.091 0.000 0.212 491 D C 0.261 176.611 176.300 0.082 0.000 0.964 491 D CA 0.898 54.938 54.000 0.066 0.000 0.875 491 D CB 0.434 41.266 40.800 0.054 0.000 0.996 491 D HN 0.436 nan 8.370 nan 0.000 0.497 492 N N -0.862 117.906 118.700 0.114 0.000 2.324 492 N HA 0.268 5.063 4.740 0.091 0.000 0.285 492 N C -2.150 173.474 175.510 0.191 0.000 1.076 492 N CA -0.572 52.557 53.050 0.131 0.000 0.864 492 N CB 1.029 39.581 38.487 0.108 0.000 1.632 492 N HN -0.053 nan 8.380 nan 0.000 0.478 493 F N 2.113 122.091 119.950 0.046 0.000 2.562 493 F HA 0.491 5.058 4.527 0.066 0.000 0.319 493 F C -1.056 174.760 175.800 0.027 0.000 1.154 493 F CA -0.362 57.663 58.000 0.041 0.000 0.931 493 F CB 1.406 40.396 39.000 -0.017 0.000 1.198 493 F HN 0.243 nan 8.300 nan 0.000 0.444 494 Q N 5.983 125.778 119.800 -0.008 0.000 2.323 494 Q HA 0.490 4.884 4.340 0.091 0.000 0.271 494 Q C -1.629 174.403 176.000 0.053 0.000 1.048 494 Q CA -0.976 54.863 55.803 0.059 0.000 0.792 494 Q CB 3.097 31.816 28.738 -0.033 0.000 1.280 494 Q HN 0.594 nan 8.270 nan 0.000 0.441 495 L N 1.713 122.927 121.223 -0.015 0.000 2.307 495 L HA 0.532 4.926 4.340 0.091 0.000 0.284 495 L C -0.423 176.446 176.870 -0.003 0.000 1.023 495 L CA -0.618 54.130 54.840 -0.153 0.000 0.810 495 L CB 1.808 43.454 42.059 -0.689 0.000 1.231 495 L HN 0.275 nan 8.230 nan 0.000 0.423 496 V N 4.286 124.334 119.914 0.223 0.000 2.407 496 V HA 0.604 4.778 4.120 0.091 0.000 0.291 496 V C -0.285 176.022 176.094 0.355 0.000 1.018 496 V CA -0.647 61.794 62.300 0.235 0.000 0.842 496 V CB 1.824 33.796 31.823 0.248 0.000 0.996 496 V HN 0.452 nan 8.190 nan 0.000 0.426 497 V N 6.709 126.809 119.914 0.310 0.000 2.769 497 V HA 0.425 4.600 4.120 0.091 0.000 0.312 497 V C -1.478 174.858 176.094 0.403 0.000 1.061 497 V CA -1.734 60.784 62.300 0.362 0.000 0.931 497 V CB 2.315 34.364 31.823 0.376 0.000 1.010 497 V HN 0.555 nan 8.190 nan 0.000 0.433 498 P HA -0.238 nan 4.420 nan 0.000 0.216 498 P C 1.426 178.919 177.300 0.321 0.000 1.154 498 P CA 2.250 65.545 63.100 0.324 0.000 0.865 498 P CB 0.150 31.954 31.700 0.173 0.000 0.789 499 A N -0.663 122.316 122.820 0.265 0.000 1.972 499 A HA -0.167 4.208 4.320 0.091 0.000 0.219 499 A C 2.236 179.939 177.584 0.198 0.000 1.169 499 A CA 2.411 54.582 52.037 0.224 0.000 0.635 499 A CB -1.856 17.272 19.000 0.214 0.000 0.810 499 A HN 0.239 nan 8.150 nan 0.000 0.446 500 T N -1.493 113.183 114.554 0.203 0.000 2.746 500 T HA -0.216 4.188 4.350 0.091 0.000 0.267 500 T C 1.525 176.239 174.700 0.025 0.000 1.039 500 T CA 1.436 63.591 62.100 0.092 0.000 1.142 500 T CB -0.414 68.482 68.868 0.046 0.000 0.866 500 T HN 0.719 nan 8.240 nan 0.000 0.444 501 W N 1.893 123.237 121.300 0.074 0.000 2.358 501 W HA -0.039 4.680 4.660 0.097 0.000 0.303 501 W C 2.440 178.967 176.519 0.015 0.000 1.208 501 W CA 0.498 57.864 57.345 0.034 0.000 1.274 501 W CB -0.305 29.169 29.460 0.023 0.000 1.138 501 W HN 0.188 nan 8.180 nan 0.000 0.515 502 N N -0.795 118.060 118.700 0.259 0.000 2.336 502 N HA 0.039 4.833 4.740 0.091 0.000 0.177 502 N C 1.301 176.758 175.510 -0.088 0.000 1.018 502 N CA 1.024 54.137 53.050 0.105 0.000 0.878 502 N CB -0.313 38.288 38.487 0.191 0.000 0.997 502 N HN 0.138 nan 8.380 nan 0.000 0.433 503 L N -0.270 120.944 121.223 -0.015 0.000 2.858 503 L HA 0.379 4.774 4.340 0.091 0.000 0.251 503 L C 1.172 178.049 176.870 0.011 0.000 1.149 503 L CA -0.303 54.515 54.840 -0.037 0.000 0.955 503 L CB 0.582 42.651 42.059 0.016 0.000 1.289 503 L HN -0.058 nan 8.230 nan 0.000 0.542 504 G N 0.943 109.748 108.800 0.008 0.000 2.716 504 G HA2 0.243 4.257 3.960 0.091 0.000 0.251 504 G HA3 0.243 4.257 3.960 0.091 0.000 0.251 504 G C -2.335 172.543 174.900 -0.038 0.000 1.224 504 G CA -0.500 44.592 45.100 -0.013 0.000 0.891 504 G HN -0.099 nan 8.290 nan 0.000 0.561 505 P HA 0.251 nan 4.420 nan 0.000 0.312 505 P C -0.166 177.074 177.300 -0.100 0.000 1.308 505 P CA -0.773 62.234 63.100 -0.155 0.000 0.743 505 P CB 0.906 32.216 31.700 -0.651 0.000 1.364 506 R N -0.979 119.450 120.500 -0.118 0.000 2.734 506 R HA 0.400 4.794 4.340 0.091 0.000 0.266 506 R C 1.158 177.413 176.300 -0.075 0.000 1.044 506 R CA 0.322 56.285 56.100 -0.228 0.000 1.128 506 R CB -0.502 29.399 30.300 -0.666 0.000 1.010 506 R HN 0.564 nan 8.270 nan 0.000 0.461 507 G N -0.026 108.761 108.800 -0.021 0.000 2.563 507 G HA2 0.317 4.331 3.960 0.091 0.000 0.283 507 G HA3 0.317 4.331 3.960 0.091 0.000 0.283 507 G C 0.621 175.647 174.900 0.211 0.000 1.309 507 G CA -0.053 45.100 45.100 0.088 0.000 1.022 507 G HN 0.655 nan 8.290 nan 0.000 0.501 508 A N -1.357 121.576 122.820 0.188 0.000 2.125 508 A HA -0.029 4.346 4.320 0.091 0.000 0.219 508 A C 2.084 179.772 177.584 0.174 0.000 1.156 508 A CA 1.571 53.711 52.037 0.173 0.000 0.671 508 A CB -0.259 18.801 19.000 0.100 0.000 0.794 508 A HN 0.614 nan 8.150 nan 0.000 0.459 509 Q N -1.674 118.212 119.800 0.144 0.000 2.403 509 Q HA 0.292 4.686 4.340 0.091 0.000 0.203 509 Q C 1.095 177.154 176.000 0.097 0.000 0.932 509 Q CA 0.410 56.275 55.803 0.103 0.000 0.945 509 Q CB 0.196 28.976 28.738 0.071 0.000 1.045 509 Q HN 0.824 nan 8.270 nan 0.000 0.511 510 G N 2.038 110.915 108.800 0.128 0.000 2.143 510 G HA2 -0.242 3.773 3.960 0.091 0.000 0.249 510 G HA3 -0.242 3.773 3.960 0.091 0.000 0.249 510 G C -0.453 174.344 174.900 -0.172 0.000 0.981 510 G CA 0.294 45.354 45.100 -0.066 0.000 0.665 510 G HN 0.511 nan 8.290 nan 0.000 0.528 511 D N 0.641 120.981 120.400 -0.099 0.000 2.312 511 D HA 0.375 5.070 4.640 0.091 0.000 0.252 511 D C 0.442 176.663 176.300 -0.130 0.000 1.150 511 D CA -0.355 53.588 54.000 -0.094 0.000 0.870 511 D CB 1.193 41.974 40.800 -0.033 0.000 1.153 511 D HN 0.279 nan 8.370 nan 0.000 0.457 512 K N 1.101 121.409 120.400 -0.152 0.000 2.469 512 K HA 0.065 4.439 4.320 0.091 0.000 0.274 512 K C 0.890 177.430 176.600 -0.100 0.000 0.983 512 K CA -0.134 56.057 56.287 -0.160 0.000 0.974 512 K CB 0.501 32.888 32.500 -0.188 0.000 0.913 512 K HN 0.666 nan 8.250 nan 0.000 0.493 513 S N 2.542 118.187 115.700 -0.091 0.000 2.608 513 S HA 0.113 4.638 4.470 0.091 0.000 0.261 513 S C -1.829 172.727 174.600 -0.074 0.000 1.314 513 S CA -1.224 56.940 58.200 -0.061 0.000 0.992 513 S CB 0.808 63.971 63.200 -0.061 0.000 0.935 513 S HN 0.336 nan 8.310 nan 0.000 0.564 514 P HA -0.115 nan 4.420 nan 0.000 0.215 514 P C 1.726 178.919 177.300 -0.178 0.000 1.157 514 P CA 0.796 63.877 63.100 -0.032 0.000 0.874 514 P CB -0.182 31.567 31.700 0.081 0.000 0.790 515 V N -0.023 119.586 119.914 -0.508 0.000 2.407 515 V HA -0.256 3.919 4.120 0.091 0.000 0.248 515 V C 2.057 178.032 176.094 -0.199 0.000 1.055 515 V CA 1.999 63.938 62.300 -0.602 0.000 1.049 515 V CB -0.928 30.501 31.823 -0.657 0.000 0.662 515 V HN 0.089 nan 8.190 nan 0.000 0.455 516 E N -0.287 119.816 120.200 -0.160 0.000 2.051 516 E HA -0.271 4.133 4.350 0.091 0.000 0.192 516 E C 2.203 178.732 176.600 -0.120 0.000 0.991 516 E CA 1.528 57.842 56.400 -0.143 0.000 0.799 516 E CB -0.211 29.376 29.700 -0.188 0.000 0.748 516 E HN 0.761 nan 8.360 nan 0.000 0.449 517 E N 0.785 120.930 120.200 -0.091 0.000 2.077 517 E HA -0.219 4.185 4.350 0.091 0.000 0.193 517 E C 2.049 178.655 176.600 0.010 0.000 0.989 517 E CA 1.063 57.432 56.400 -0.052 0.000 0.800 517 E CB -0.087 29.592 29.700 -0.034 0.000 0.746 517 E HN 0.214 nan 8.360 nan 0.000 0.452 518 A N 0.954 123.821 122.820 0.078 0.000 1.972 518 A HA -0.120 4.254 4.320 0.091 0.000 0.219 518 A C 2.175 179.846 177.584 0.145 0.000 1.169 518 A CA 0.931 53.079 52.037 0.186 0.000 0.635 518 A CB -0.507 18.748 19.000 0.425 0.000 0.810 518 A HN 0.334 nan 8.150 nan 0.000 0.446 519 L N 0.220 121.495 121.223 0.086 0.000 2.291 519 L HA -0.015 4.380 4.340 0.091 0.000 0.214 519 L C 0.152 177.040 176.870 0.031 0.000 1.120 519 L CA -0.139 54.743 54.840 0.071 0.000 0.799 519 L CB -0.312 41.770 42.059 0.039 0.000 0.925 519 L HN 0.259 nan 8.230 nan 0.000 0.446 520 I N 1.028 121.595 120.570 -0.005 0.000 2.668 520 I HA 0.015 4.239 4.170 0.091 0.000 0.285 520 I C 1.440 177.554 176.117 -0.005 0.000 1.168 520 I CA 1.148 62.434 61.300 -0.022 0.000 1.424 520 I CB -0.351 37.619 38.000 -0.050 0.000 1.377 520 I HN 0.381 nan 8.210 nan 0.000 0.560 521 G N 4.484 113.281 108.800 -0.006 0.000 2.176 521 G HA2 -0.227 3.788 3.960 0.091 0.000 0.232 521 G HA3 -0.227 3.788 3.960 0.091 0.000 0.232 521 G C 0.453 175.338 174.900 -0.025 0.000 0.986 521 G CA -0.006 45.085 45.100 -0.014 0.000 0.643 521 G HN 0.578 nan 8.290 nan 0.000 0.522 522 T N 4.410 118.963 114.554 -0.001 0.000 2.829 522 T HA 0.440 4.845 4.350 0.091 0.000 0.293 522 T C -1.796 172.916 174.700 0.019 0.000 0.970 522 T CA 0.151 62.251 62.100 -0.000 0.000 1.168 522 T CB 1.580 70.495 68.868 0.079 0.000 0.911 522 T HN 0.321 nan 8.240 nan 0.000 0.535 523 P HA 0.319 nan 4.420 nan 0.000 0.279 523 P C -0.818 176.549 177.300 0.111 0.000 1.239 523 P CA -0.520 62.607 63.100 0.045 0.000 0.789 523 P CB 0.748 32.461 31.700 0.022 0.000 0.933 524 I N 2.412 123.055 120.570 0.122 0.000 2.437 524 I HA 0.198 4.422 4.170 0.091 0.000 0.279 524 I C 1.361 177.550 176.117 0.121 0.000 1.028 524 I CA -0.852 60.523 61.300 0.126 0.000 1.142 524 I CB 0.584 38.650 38.000 0.111 0.000 1.266 524 I HN 0.378 nan 8.210 nan 0.000 0.461 525 A N 4.313 127.227 122.820 0.156 0.000 1.968 525 A HA -0.043 4.331 4.320 0.091 0.000 0.217 525 A C 0.653 178.260 177.584 0.038 0.000 1.169 525 A CA 1.240 53.360 52.037 0.138 0.000 0.638 525 A CB -0.026 19.113 19.000 0.232 0.000 0.812 525 A HN 0.658 nan 8.150 nan 0.000 0.446 526 D N -2.152 118.247 120.400 -0.002 0.000 2.375 526 D HA 0.246 4.941 4.640 0.091 0.000 0.241 526 D C -2.403 173.798 176.300 -0.166 0.000 1.361 526 D CA -1.603 52.320 54.000 -0.127 0.000 0.995 526 D CB 1.615 42.238 40.800 -0.294 0.000 1.312 526 D HN -0.060 nan 8.370 nan 0.000 0.576 527 P HA -0.129 nan 4.420 nan 0.000 0.222 527 P C 1.146 178.218 177.300 -0.379 0.000 1.147 527 P CA 0.663 63.481 63.100 -0.469 0.000 0.790 527 P CB 0.615 31.666 31.700 -1.082 0.000 0.780 528 K N 0.579 120.801 120.400 -0.297 0.000 2.217 528 K HA -0.047 4.327 4.320 0.091 0.000 0.202 528 K C 0.863 177.273 176.600 -0.317 0.000 1.051 528 K CA 0.893 57.038 56.287 -0.237 0.000 0.952 528 K CB 0.035 32.434 32.500 -0.169 0.000 0.736 528 K HN 0.024 nan 8.250 nan 0.000 0.453 529 R N 0.666 120.923 120.500 -0.406 0.000 2.644 529 R HA 0.200 4.595 4.340 0.091 0.000 0.271 529 R C -2.478 173.459 176.300 -0.605 0.000 1.687 529 R CA -1.326 54.258 56.100 -0.861 0.000 1.655 529 R CB 1.400 31.438 30.300 -0.436 0.000 1.285 529 R HN 0.036 nan 8.270 nan 0.000 0.643 530 P HA -0.007 nan 4.420 nan 0.000 0.220 530 P C 0.964 178.297 177.300 0.055 0.000 1.806 530 P CA 0.053 63.093 63.100 -0.099 0.000 0.976 530 P CB 0.684 32.358 31.700 -0.044 0.000 1.952 531 V N 1.999 121.956 119.914 0.071 0.000 2.568 531 V HA -0.266 3.908 4.120 0.091 0.000 0.253 531 V C 1.915 177.971 176.094 -0.065 0.000 1.072 531 V CA 2.128 64.483 62.300 0.092 0.000 1.084 531 V CB -0.633 31.150 31.823 -0.066 0.000 0.676 531 V HN 0.177 nan 8.190 nan 0.000 0.469 532 E N 0.233 120.457 120.200 0.039 0.000 2.153 532 E HA -0.160 4.245 4.350 0.091 0.000 0.194 532 E C 1.966 178.687 176.600 0.203 0.000 0.988 532 E CA 1.764 58.288 56.400 0.206 0.000 0.811 532 E CB -0.299 29.636 29.700 0.392 0.000 0.746 532 E HN 0.671 nan 8.360 nan 0.000 0.466 533 I N 0.499 121.146 120.570 0.128 0.000 2.179 533 I HA -0.284 3.941 4.170 0.091 0.000 0.242 533 I C 2.116 178.244 176.117 0.019 0.000 1.088 533 I CA 1.049 62.410 61.300 0.102 0.000 1.357 533 I CB -0.319 37.736 38.000 0.091 0.000 1.051 533 I HN 0.116 nan 8.210 nan 0.000 0.409 534 L N 0.149 121.338 121.223 -0.055 0.000 2.042 534 L HA -0.229 4.166 4.340 0.091 0.000 0.210 534 L C 2.780 179.511 176.870 -0.230 0.000 1.076 534 L CA 1.468 56.151 54.840 -0.261 0.000 0.749 534 L CB -0.716 41.239 42.059 -0.174 0.000 0.893 534 L HN 0.188 nan 8.230 nan 0.000 0.432 535 R N -0.632 119.721 120.500 -0.245 0.000 2.096 535 R HA -0.158 4.237 4.340 0.091 0.000 0.240 535 R C 2.356 178.714 176.300 0.098 0.000 1.139 535 R CA 2.082 57.973 56.100 -0.349 0.000 0.952 535 R CB -0.577 29.009 30.300 -1.190 0.000 0.854 535 R HN 0.322 nan 8.270 nan 0.000 0.436 536 T N 0.267 114.941 114.554 0.200 0.000 2.770 536 T HA -0.055 4.349 4.350 0.091 0.000 0.263 536 T C 1.943 176.857 174.700 0.356 0.000 1.039 536 T CA 1.132 63.448 62.100 0.360 0.000 1.142 536 T CB -0.056 69.057 68.868 0.408 0.000 0.868 536 T HN -0.024 nan 8.240 nan 0.000 0.435 537 V N 1.201 121.232 119.914 0.196 0.000 2.287 537 V HA -0.237 3.937 4.120 0.091 0.000 0.248 537 V C 2.143 178.354 176.094 0.195 0.000 1.053 537 V CA 1.879 64.275 62.300 0.160 0.000 1.027 537 V CB -0.757 31.058 31.823 -0.013 0.000 0.646 537 V HN 0.658 nan 8.190 nan 0.000 0.447 538 H N -0.253 118.871 119.070 0.090 0.000 2.456 538 H HA -0.078 4.532 4.556 0.089 0.000 0.296 538 H C 2.248 177.486 175.328 -0.148 0.000 1.079 538 H CA 0.984 57.004 56.048 -0.047 0.000 1.322 538 H CB -0.087 29.537 29.762 -0.230 0.000 1.388 538 H HN 0.480 nan 8.280 nan 0.000 0.538 539 A N 0.523 123.370 122.820 0.045 0.000 1.969 539 A HA -0.141 4.234 4.320 0.091 0.000 0.218 539 A C 1.656 179.243 177.584 0.004 0.000 1.169 539 A CA 1.003 53.090 52.037 0.083 0.000 0.635 539 A CB -0.689 18.464 19.000 0.255 0.000 0.810 539 A HN 0.342 nan 8.150 nan 0.000 0.445 540 F N -0.343 119.653 119.950 0.077 0.000 2.699 540 F HA 0.029 4.611 4.527 0.091 0.000 0.298 540 F C 0.739 176.540 175.800 0.001 0.000 1.154 540 F CA 0.882 58.917 58.000 0.058 0.000 1.457 540 F CB 0.002 39.056 39.000 0.090 0.000 1.106 540 F HN 0.282 nan 8.300 nan 0.000 0.585 541 D N 0.190 120.652 120.400 0.104 0.000 2.828 541 D HA -0.147 4.547 4.640 0.091 0.000 0.241 541 D C -2.584 173.786 176.300 0.117 0.000 1.142 541 D CA -0.128 53.835 54.000 -0.063 0.000 0.755 541 D CB -0.449 40.113 40.800 -0.397 0.000 1.014 541 D HN 0.087 nan 8.370 nan 0.000 0.420 542 P HA 0.211 nan 4.420 nan 0.000 0.271 542 P C -0.333 177.066 177.300 0.164 0.000 1.216 542 P CA -0.454 62.756 63.100 0.183 0.000 0.776 542 P CB 0.960 32.768 31.700 0.180 0.000 0.881 543 C N 4.211 123.607 119.300 0.161 0.000 2.660 543 C HA 0.262 4.777 4.460 0.091 0.000 0.336 543 C C 1.588 176.675 174.990 0.162 0.000 1.058 543 C CA -0.341 58.770 59.018 0.155 0.000 1.368 543 C CB -0.189 27.654 27.740 0.171 0.000 1.884 543 C HN 0.544 nan 8.230 nan 0.000 0.454 544 I N 1.745 122.397 120.570 0.137 0.000 2.617 544 I HA -0.029 4.195 4.170 0.091 0.000 0.256 544 I C 2.461 178.672 176.117 0.156 0.000 1.167 544 I CA 1.306 62.700 61.300 0.156 0.000 1.469 544 I CB -1.431 36.664 38.000 0.159 0.000 1.098 544 I HN 0.712 nan 8.210 nan 0.000 0.436 545 A N 0.175 123.072 122.820 0.129 0.000 1.898 545 A HA -0.195 4.180 4.320 0.091 0.000 0.216 545 A C 2.597 180.272 177.584 0.152 0.000 1.181 545 A CA 1.559 53.664 52.037 0.114 0.000 0.620 545 A CB -1.156 17.898 19.000 0.090 0.000 0.819 545 A HN 0.458 nan 8.150 nan 0.000 0.442 546 C N -1.029 118.394 119.300 0.204 0.000 2.413 546 C HA -0.040 4.474 4.460 0.091 0.000 0.276 546 C C 3.016 178.235 174.990 0.382 0.000 1.236 546 C CA 0.972 60.170 59.018 0.299 0.000 1.735 546 C CB -1.501 26.444 27.740 0.342 0.000 2.031 546 C HN 0.698 nan 8.230 nan 0.000 0.474 547 G N -0.660 108.316 108.800 0.292 0.000 2.408 547 G HA2 -0.100 3.914 3.960 0.091 0.000 0.217 547 G HA3 -0.100 3.914 3.960 0.091 0.000 0.217 547 G C 1.577 176.594 174.900 0.195 0.000 1.150 547 G CA 1.445 46.709 45.100 0.273 0.000 0.776 547 G HN 0.435 nan 8.290 nan 0.000 0.542 548 V N 1.293 121.262 119.914 0.091 0.000 2.795 548 V HA 0.131 4.305 4.120 0.091 0.000 0.243 548 V C 1.120 176.843 176.094 -0.618 0.000 1.069 548 V CA 0.693 62.928 62.300 -0.109 0.000 1.089 548 V CB -0.723 31.176 31.823 0.126 0.000 0.756 548 V HN 0.757 nan 8.190 nan 0.000 0.471 549 H N 0.000 119.077 119.070 0.011 0.000 2.539 549 H HA 0.000 4.472 4.556 -0.139 0.000 0.296 549 H CA 0.000 55.986 56.048 -0.103 0.000 1.023 549 H CB 0.000 29.710 29.762 -0.086 0.000 1.292 549 H HN 0.000 nan 8.280 nan 0.000 0.496