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 3h3x_1_Q DATA FIRST_RESID 6 DATA SEQUENCE PTPQSTFTGP IVVDPITRIE GHLRIMVEVE NGKVKDAWSS SQLFRGLEII DATA SEQUENCE LKGRDPRDAQ HFTQRACGMC TYVHALASSR CVDDAVKVSI PANARMMRNL DATA SEQUENCE VMASQYLHDH LVHFYHLHAL DWVDVTAALK ADPNKAAKLA ASIAPARPGN DATA SEQUENCE SAKALKAVQD KLKAFVESGQ LGIFTNAYFL GGHKAYYLPP EVDLIATAHY DATA SEQUENCE LEALHMQVKA ASAMAILGGK NPHTQFTVVG GCSNYQGLTK DPLANYLALS DATA SEQUENCE KEVcQFVNEC YIPDLLAVAG FYKDWGGIGG TSNYLAFGEF ATDDSSPEKH 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 VVPSTWNLGP 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 0.000 177.323 177.300 0.038 0.000 1.155 6 P CA 0.000 63.107 63.100 0.011 0.000 0.800 6 P CB 0.000 31.711 31.700 0.018 0.000 0.726 7 T N 2.308 116.911 114.554 0.081 0.000 2.867 7 T HA 0.317 4.712 4.350 0.074 0.000 0.297 7 T C -2.223 172.571 174.700 0.157 0.000 0.989 7 T CA -0.148 62.052 62.100 0.167 0.000 1.159 7 T CB -0.557 68.385 68.868 0.123 0.000 0.928 7 T HN 0.237 nan 8.240 nan 0.000 0.538 8 P HA 0.123 nan 4.420 nan 0.000 0.262 8 P C -0.425 176.975 177.300 0.166 0.000 1.182 8 P CA 0.021 63.233 63.100 0.187 0.000 0.761 8 P CB 0.405 32.259 31.700 0.256 0.000 0.795 9 Q N 1.710 121.581 119.800 0.119 0.000 2.296 9 Q HA 0.329 4.713 4.340 0.074 0.000 0.254 9 Q C -0.440 175.613 176.000 0.089 0.000 0.936 9 Q CA -0.442 55.423 55.803 0.103 0.000 0.834 9 Q CB 1.552 30.338 28.738 0.080 0.000 1.340 9 Q HN 0.601 nan 8.270 nan 0.000 0.428 10 S N 1.255 117.013 115.700 0.098 0.000 2.625 10 S HA 0.266 4.780 4.470 0.074 0.000 0.262 10 S C 0.902 175.565 174.600 0.106 0.000 1.223 10 S CA 0.457 58.715 58.200 0.097 0.000 0.993 10 S CB 0.877 64.140 63.200 0.105 0.000 1.051 10 S HN 0.735 nan 8.310 nan 0.000 0.562 11 T N -2.383 112.239 114.554 0.114 0.000 3.134 11 T HA 0.273 4.668 4.350 0.074 0.000 0.260 11 T C -0.012 174.755 174.700 0.111 0.000 1.027 11 T CA -0.548 61.606 62.100 0.090 0.000 0.913 11 T CB -0.826 68.075 68.868 0.055 0.000 1.046 11 T HN 0.484 nan 8.240 nan 0.000 0.553 12 F N 3.219 123.180 119.950 0.017 0.000 2.607 12 F HA 0.400 4.971 4.527 0.073 0.000 0.374 12 F C -0.144 175.667 175.800 0.019 0.000 1.104 12 F CA 0.386 58.396 58.000 0.016 0.000 1.296 12 F CB 0.539 39.549 39.000 0.017 0.000 1.085 12 F HN -0.007 nan 8.300 nan 0.000 0.584 13 T N 5.171 119.248 114.554 -0.795 0.000 2.815 13 T HA 0.708 5.102 4.350 0.074 0.000 0.289 13 T C -0.134 173.960 174.700 -1.009 0.000 1.000 13 T CA -0.093 61.609 62.100 -0.662 0.000 0.958 13 T CB 0.850 69.539 68.868 -0.298 0.000 0.944 13 T HN 1.118 nan 8.240 nan 0.000 0.442 14 G N 4.320 112.690 108.800 -0.718 0.000 2.341 14 G HA2 0.423 4.427 3.960 0.074 0.000 0.293 14 G HA3 0.423 4.427 3.960 0.074 0.000 0.293 14 G C -3.449 171.492 174.900 0.068 0.000 1.298 14 G CA -0.936 43.949 45.100 -0.358 0.000 0.868 14 G HN 0.446 nan 8.290 nan 0.000 0.540 15 P HA 0.605 nan 4.420 nan 0.000 0.278 15 P C -0.621 176.844 177.300 0.274 0.000 1.238 15 P CA -0.186 63.029 63.100 0.192 0.000 0.794 15 P CB 1.366 33.124 31.700 0.096 0.000 0.955 16 I N 1.598 122.292 120.570 0.208 0.000 2.533 16 I HA 0.337 4.552 4.170 0.074 0.000 0.290 16 I C -0.444 175.741 176.117 0.114 0.000 1.056 16 I CA -1.150 60.231 61.300 0.136 0.000 1.057 16 I CB 2.500 40.560 38.000 0.099 0.000 1.240 16 I HN -0.023 nan 8.210 nan 0.000 0.423 17 V N 6.637 126.605 119.914 0.090 0.000 2.495 17 V HA 0.434 4.598 4.120 0.074 0.000 0.298 17 V C -0.317 175.835 176.094 0.098 0.000 1.031 17 V CA -0.675 61.679 62.300 0.091 0.000 0.871 17 V CB 2.173 34.041 31.823 0.074 0.000 0.988 17 V HN 0.403 nan 8.190 nan 0.000 0.432 18 V N 3.792 123.773 119.914 0.111 0.000 2.326 18 V HA 0.582 4.746 4.120 0.074 0.000 0.281 18 V C -0.882 175.283 176.094 0.117 0.000 1.015 18 V CA -0.294 62.077 62.300 0.119 0.000 0.823 18 V CB 1.483 33.382 31.823 0.126 0.000 1.009 18 V HN 0.934 nan 8.190 nan 0.000 0.436 19 D N 5.621 126.090 120.400 0.115 0.000 2.613 19 D HA 0.477 5.162 4.640 0.074 0.000 0.230 19 D C -2.404 173.962 176.300 0.111 0.000 1.365 19 D CA -0.746 53.328 54.000 0.123 0.000 0.976 19 D CB 2.669 43.547 40.800 0.130 0.000 1.415 19 D HN 0.422 nan 8.370 nan 0.000 0.589 20 P HA 0.410 nan 4.420 nan 0.000 0.281 20 P C -0.195 177.166 177.300 0.102 0.000 1.249 20 P CA -0.641 62.534 63.100 0.126 0.000 0.810 20 P CB 1.152 32.930 31.700 0.129 0.000 1.008 21 I N 2.847 123.480 120.570 0.106 0.000 2.421 21 I HA 0.042 4.256 4.170 0.074 0.000 0.291 21 I C 1.451 177.629 176.117 0.102 0.000 1.089 21 I CA 0.252 61.601 61.300 0.083 0.000 1.354 21 I CB 0.218 38.262 38.000 0.073 0.000 1.413 21 I HN 0.523 nan 8.210 nan 0.000 0.513 22 T N 3.685 118.299 114.554 0.100 0.000 2.810 22 T HA 0.405 4.799 4.350 0.074 0.000 0.277 22 T C 0.784 175.601 174.700 0.194 0.000 0.973 22 T CA -0.729 61.431 62.100 0.099 0.000 0.949 22 T CB 0.691 69.583 68.868 0.040 0.000 1.075 22 T HN 0.620 nan 8.240 nan 0.000 0.537 23 R N -0.118 120.436 120.500 0.090 0.000 3.422 23 R HA -0.136 4.248 4.340 0.074 0.000 0.267 23 R C -0.136 176.196 176.300 0.054 0.000 1.074 23 R CA 0.831 56.933 56.100 0.004 0.000 0.718 23 R CB -2.202 27.997 30.300 -0.169 0.000 1.157 23 R HN 0.791 nan 8.270 nan 0.000 0.440 24 I N -4.731 115.913 120.570 0.124 0.000 3.279 24 I HA 0.523 4.737 4.170 0.074 0.000 0.315 24 I C -0.175 175.997 176.117 0.091 0.000 1.187 24 I CA -1.268 60.126 61.300 0.157 0.000 0.953 24 I CB 1.935 40.053 38.000 0.196 0.000 1.279 24 I HN -0.232 nan 8.210 nan 0.000 0.465 25 E N 2.038 122.300 120.200 0.103 0.000 2.223 25 E HA 0.547 4.941 4.350 0.074 0.000 0.282 25 E C 0.163 176.775 176.600 0.021 0.000 1.046 25 E CA 1.120 57.558 56.400 0.063 0.000 0.857 25 E CB 0.818 30.581 29.700 0.105 0.000 1.055 25 E HN 1.016 nan 8.360 nan 0.000 0.409 26 G N 4.518 113.253 108.800 -0.108 0.000 2.587 26 G HA2 -0.166 3.838 3.960 0.074 0.000 0.212 26 G HA3 -0.166 3.838 3.960 0.074 0.000 0.212 26 G C -0.970 173.716 174.900 -0.358 0.000 1.327 26 G CA -0.532 44.434 45.100 -0.222 0.000 0.898 26 G HN 0.699 nan 8.290 nan 0.000 0.551 27 H N -0.488 118.663 119.070 0.136 0.000 2.762 27 H HA 0.588 5.184 4.556 0.067 0.000 0.310 27 H C -0.727 174.711 175.328 0.183 0.000 1.004 27 H CA -0.426 55.710 56.048 0.146 0.000 1.267 27 H CB 1.435 31.279 29.762 0.137 0.000 1.437 27 H HN 0.522 nan 8.280 nan 0.000 0.498 28 L N 3.231 124.600 121.223 0.243 0.000 2.385 28 L HA 0.430 4.814 4.340 0.074 0.000 0.273 28 L C -0.325 176.669 176.870 0.206 0.000 0.990 28 L CA -0.606 54.366 54.840 0.220 0.000 0.821 28 L CB 1.862 44.021 42.059 0.167 0.000 1.279 28 L HN 0.530 nan 8.230 nan 0.000 0.412 29 R N 5.573 126.206 120.500 0.221 0.000 2.514 29 R HA 0.639 5.023 4.340 0.074 0.000 0.301 29 R C -1.587 174.820 176.300 0.179 0.000 0.962 29 R CA -0.713 55.502 56.100 0.192 0.000 0.882 29 R CB 1.187 31.614 30.300 0.212 0.000 1.143 29 R HN 0.620 nan 8.270 nan 0.000 0.452 30 I N 5.433 126.094 120.570 0.151 0.000 2.378 30 I HA 0.307 4.521 4.170 0.074 0.000 0.291 30 I C -0.575 175.633 176.117 0.152 0.000 0.992 30 I CA -0.952 60.438 61.300 0.150 0.000 1.154 30 I CB 1.671 39.743 38.000 0.120 0.000 1.315 30 I HN 0.696 nan 8.210 nan 0.000 0.448 31 M N 7.372 127.085 119.600 0.188 0.000 2.294 31 M HA 0.600 5.124 4.480 0.074 0.000 0.335 31 M C -0.331 176.164 176.300 0.325 0.000 1.079 31 M CA -0.730 54.686 55.300 0.193 0.000 0.982 31 M CB 2.049 34.694 32.600 0.074 0.000 1.651 31 M HN 0.351 nan 8.290 nan 0.000 0.437 32 V N -1.293 118.780 119.914 0.266 0.000 2.925 32 V HA 0.718 4.882 4.120 0.074 0.000 0.311 32 V C -0.819 175.439 176.094 0.273 0.000 1.104 32 V CA -0.794 61.671 62.300 0.275 0.000 0.954 32 V CB 2.181 34.106 31.823 0.170 0.000 1.022 32 V HN 0.715 nan 8.190 nan 0.000 0.427 33 E N 2.012 122.383 120.200 0.286 0.000 2.197 33 E HA 0.630 5.025 4.350 0.074 0.000 0.281 33 E C -0.898 175.785 176.600 0.138 0.000 0.995 33 E CA -0.297 56.222 56.400 0.198 0.000 0.808 33 E CB 2.042 31.862 29.700 0.200 0.000 1.093 33 E HN 0.685 nan 8.360 nan 0.000 0.394 34 V N 2.408 122.400 119.914 0.130 0.000 2.628 34 V HA 0.408 4.572 4.120 0.074 0.000 0.306 34 V C 0.001 176.104 176.094 0.016 0.000 1.045 34 V CA -0.786 61.588 62.300 0.122 0.000 0.905 34 V CB 1.920 33.915 31.823 0.287 0.000 0.997 34 V HN 0.609 nan 8.190 nan 0.000 0.436 35 E N 3.300 123.510 120.200 0.017 0.000 2.263 35 E HA 0.363 4.757 4.350 0.074 0.000 0.268 35 E C -0.687 175.913 176.600 0.000 0.000 0.884 35 E CA -0.740 55.645 56.400 -0.025 0.000 0.766 35 E CB 0.974 30.663 29.700 -0.018 0.000 1.196 35 E HN 0.716 nan 8.360 nan 0.000 0.416 36 N N 3.487 122.179 118.700 -0.014 0.000 2.689 36 N HA -0.244 4.540 4.740 0.074 0.000 0.263 36 N C 0.681 176.225 175.510 0.057 0.000 0.987 36 N CA 1.563 54.624 53.050 0.018 0.000 0.782 36 N CB -1.546 36.948 38.487 0.011 0.000 0.903 36 N HN 1.005 nan 8.380 nan 0.000 0.547 37 G N -1.678 107.185 108.800 0.106 0.000 2.175 37 G HA2 -0.386 3.618 3.960 0.074 0.000 0.265 37 G HA3 -0.386 3.618 3.960 0.074 0.000 0.265 37 G C 0.079 175.044 174.900 0.109 0.000 0.979 37 G CA 1.076 46.260 45.100 0.139 0.000 0.663 37 G HN 0.659 nan 8.290 nan 0.000 0.533 38 K N -0.453 119.997 120.400 0.083 0.000 2.318 38 K HA 0.605 4.970 4.320 0.074 0.000 0.249 38 K C 0.193 176.833 176.600 0.066 0.000 0.942 38 K CA -0.913 55.411 56.287 0.062 0.000 0.808 38 K CB 2.503 35.022 32.500 0.031 0.000 1.189 38 K HN -0.009 nan 8.250 nan 0.000 0.428 39 V N 4.196 124.146 119.914 0.061 0.000 2.521 39 V HA 0.001 4.165 4.120 0.074 0.000 0.286 39 V C 1.135 177.241 176.094 0.020 0.000 1.034 39 V CA 0.499 62.833 62.300 0.057 0.000 1.045 39 V CB 0.845 32.702 31.823 0.056 0.000 0.974 39 V HN 0.826 nan 8.190 nan 0.000 0.480 40 K N 2.562 122.972 120.400 0.016 0.000 2.370 40 K HA 0.246 4.611 4.320 0.074 0.000 0.194 40 K C 0.119 176.685 176.600 -0.057 0.000 1.070 40 K CA 0.091 56.370 56.287 -0.012 0.000 0.998 40 K CB 0.723 33.223 32.500 0.000 0.000 0.911 40 K HN 0.599 nan 8.250 nan 0.000 0.533 41 D N -0.494 119.864 120.400 -0.070 0.000 2.609 41 D HA 0.586 5.270 4.640 0.074 0.000 0.239 41 D C -1.927 174.183 176.300 -0.316 0.000 1.229 41 D CA -0.420 53.426 54.000 -0.256 0.000 0.808 41 D CB 2.499 43.133 40.800 -0.275 0.000 1.448 41 D HN 0.235 nan 8.370 nan 0.000 0.433 42 A N 1.170 123.561 122.820 -0.715 0.000 2.587 42 A HA 0.769 5.133 4.320 0.074 0.000 0.293 42 A C -1.797 175.313 177.584 -0.790 0.000 1.087 42 A CA -0.785 50.974 52.037 -0.464 0.000 0.692 42 A CB 1.745 20.639 19.000 -0.177 0.000 1.291 42 A HN 0.371 nan 8.150 nan 0.000 0.407 43 W N 0.643 121.855 121.300 -0.146 0.000 3.097 43 W HA 0.510 5.212 4.660 0.070 0.000 0.335 43 W C -0.249 176.254 176.519 -0.028 0.000 1.114 43 W CA -0.482 56.724 57.345 -0.232 0.000 1.231 43 W CB 2.345 31.452 29.460 -0.588 0.000 1.388 43 W HN 0.768 nan 8.180 nan 0.000 0.485 44 S N 2.245 118.130 115.700 0.308 0.000 2.461 44 S HA 0.359 4.873 4.470 0.074 0.000 0.322 44 S C -0.631 174.166 174.600 0.328 0.000 1.063 44 S CA -0.084 58.261 58.200 0.242 0.000 1.120 44 S CB 0.912 64.186 63.200 0.122 0.000 0.968 44 S HN 0.327 nan 8.310 nan 0.000 0.467 45 S N 4.362 120.243 115.700 0.300 0.000 2.520 45 S HA 0.489 5.004 4.470 0.074 0.000 0.324 45 S C -0.293 174.483 174.600 0.294 0.000 1.069 45 S CA -0.545 57.833 58.200 0.297 0.000 1.121 45 S CB 0.442 63.834 63.200 0.320 0.000 0.971 45 S HN 0.697 nan 8.310 nan 0.000 0.463 46 S N 4.094 119.967 115.700 0.288 0.000 2.548 46 S HA 0.260 4.774 4.470 0.074 0.000 0.277 46 S C 0.693 175.658 174.600 0.609 0.000 1.315 46 S CA -0.535 57.897 58.200 0.388 0.000 1.050 46 S CB 1.009 64.425 63.200 0.361 0.000 0.918 46 S HN 0.744 nan 8.310 nan 0.000 0.497 47 Q N 1.100 121.236 119.800 0.560 0.000 2.194 47 Q HA 0.315 4.699 4.340 0.074 0.000 0.214 47 Q C -0.820 175.444 176.000 0.440 0.000 0.838 47 Q CA -0.053 56.096 55.803 0.577 0.000 0.972 47 Q CB 0.545 29.514 28.738 0.385 0.000 1.131 47 Q HN 0.536 nan 8.270 nan 0.000 0.498 48 L N -0.122 121.316 121.223 0.358 0.000 2.431 48 L HA 0.600 4.984 4.340 0.074 0.000 0.266 48 L C -1.786 174.962 176.870 -0.202 0.000 0.978 48 L CA -0.891 53.955 54.840 0.011 0.000 0.822 48 L CB 1.878 43.972 42.059 0.059 0.000 1.310 48 L HN -0.095 nan 8.230 nan 0.000 0.409 49 F N 4.343 123.823 119.950 -0.783 0.000 2.520 49 F HA 0.632 5.270 4.527 0.185 0.000 0.322 49 F C 0.511 176.043 175.800 -0.447 0.000 1.103 49 F CA -0.268 57.251 58.000 -0.803 0.000 0.926 49 F CB 1.867 39.816 39.000 -1.752 0.000 1.154 49 F HN 0.636 nan 8.300 nan 0.000 0.453 50 R N 2.431 122.276 120.500 -1.092 0.000 2.215 50 R HA 0.327 4.711 4.340 0.074 0.000 0.190 50 R C 0.510 176.280 176.300 -0.883 0.000 0.968 50 R CA 0.333 55.999 56.100 -0.724 0.000 1.122 50 R CB 0.532 30.612 30.300 -0.366 0.000 1.151 50 R HN 0.948 nan 8.270 nan 0.000 0.582 51 G N 1.593 109.673 108.800 -1.200 0.000 2.255 51 G HA2 -0.198 3.807 3.960 0.074 0.000 0.239 51 G HA3 -0.198 3.807 3.960 0.074 0.000 0.239 51 G C 0.517 175.306 174.900 -0.186 0.000 1.083 51 G CA -0.015 44.708 45.100 -0.628 0.000 0.826 51 G HN 0.135 nan 8.290 nan 0.000 0.493 52 L N -0.656 120.478 121.223 -0.148 0.000 2.079 52 L HA -0.117 4.268 4.340 0.074 0.000 0.210 52 L C 2.778 179.608 176.870 -0.066 0.000 1.081 52 L CA 2.204 56.996 54.840 -0.080 0.000 0.752 52 L CB -0.450 41.572 42.059 -0.062 0.000 0.896 52 L HN 0.494 nan 8.230 nan 0.000 0.433 53 E N 0.486 120.708 120.200 0.037 0.000 2.085 53 E HA -0.236 4.158 4.350 0.074 0.000 0.194 53 E C 2.225 178.854 176.600 0.048 0.000 0.994 53 E CA 1.404 57.854 56.400 0.083 0.000 0.801 53 E CB -0.175 29.631 29.700 0.175 0.000 0.743 53 E HN 0.479 nan 8.360 nan 0.000 0.453 54 I N 0.708 121.318 120.570 0.067 0.000 2.179 54 I HA -0.270 3.944 4.170 0.074 0.000 0.242 54 I C 2.306 178.409 176.117 -0.023 0.000 1.088 54 I CA 1.066 62.400 61.300 0.057 0.000 1.357 54 I CB -0.238 37.833 38.000 0.118 0.000 1.051 54 I HN 0.085 nan 8.210 nan 0.000 0.409 55 I N 0.481 121.009 120.570 -0.070 0.000 2.335 55 I HA -0.310 3.905 4.170 0.074 0.000 0.251 55 I C 2.330 178.267 176.117 -0.301 0.000 1.129 55 I CA 1.478 62.686 61.300 -0.152 0.000 1.402 55 I CB -0.272 37.648 38.000 -0.133 0.000 1.069 55 I HN 0.229 nan 8.210 nan 0.000 0.424 56 L N 0.318 121.350 121.223 -0.319 0.000 2.291 56 L HA -0.104 4.280 4.340 0.074 0.000 0.214 56 L C 1.338 178.073 176.870 -0.226 0.000 1.120 56 L CA 0.383 54.977 54.840 -0.409 0.000 0.799 56 L CB -0.357 41.450 42.059 -0.420 0.000 0.925 56 L HN 0.117 nan 8.230 nan 0.000 0.446 57 K N 0.506 120.839 120.400 -0.113 0.000 2.472 57 K HA 0.084 4.448 4.320 0.074 0.000 0.280 57 K C 1.102 177.672 176.600 -0.050 0.000 1.028 57 K CA 0.918 57.181 56.287 -0.041 0.000 1.045 57 K CB 0.194 32.691 32.500 -0.006 0.000 0.902 57 K HN 0.232 nan 8.250 nan 0.000 0.478 58 G N 3.293 112.079 108.800 -0.023 0.000 2.179 58 G HA2 -0.302 3.703 3.960 0.074 0.000 0.260 58 G HA3 -0.302 3.703 3.960 0.074 0.000 0.260 58 G C 0.130 175.014 174.900 -0.028 0.000 0.977 58 G CA 0.298 45.389 45.100 -0.016 0.000 0.641 58 G HN 0.636 nan 8.290 nan 0.000 0.533 59 R N 0.234 120.694 120.500 -0.067 0.000 2.541 59 R HA 0.433 4.817 4.340 0.074 0.000 0.263 59 R C -0.227 176.064 176.300 -0.015 0.000 1.112 59 R CA -0.528 55.531 56.100 -0.068 0.000 1.170 59 R CB 0.351 30.540 30.300 -0.186 0.000 1.167 59 R HN 0.170 nan 8.270 nan 0.000 0.582 60 D N 1.265 121.677 120.400 0.020 0.000 2.358 60 D HA 0.033 4.717 4.640 0.074 0.000 0.258 60 D C -1.671 174.663 176.300 0.055 0.000 1.223 60 D CA -1.884 52.152 54.000 0.061 0.000 0.886 60 D CB 1.230 42.084 40.800 0.091 0.000 1.120 60 D HN 0.121 nan 8.370 nan 0.000 0.482 61 P HA -0.154 nan 4.420 nan 0.000 0.217 61 P C 1.100 178.424 177.300 0.041 0.000 1.148 61 P CA 1.201 64.340 63.100 0.066 0.000 0.834 61 P CB 0.193 31.944 31.700 0.084 0.000 0.783 62 R N -0.691 119.853 120.500 0.074 0.000 2.159 62 R HA -0.122 4.262 4.340 0.074 0.000 0.237 62 R C 1.472 177.821 176.300 0.083 0.000 1.131 62 R CA 1.295 57.438 56.100 0.072 0.000 0.982 62 R CB -0.671 29.727 30.300 0.163 0.000 0.868 62 R HN 0.269 nan 8.270 nan 0.000 0.453 63 D N 0.379 120.857 120.400 0.130 0.000 2.277 63 D HA 0.011 4.695 4.640 0.074 0.000 0.208 63 D C 1.751 178.161 176.300 0.182 0.000 0.962 63 D CA 0.842 54.989 54.000 0.245 0.000 0.865 63 D CB -0.072 40.928 40.800 0.335 0.000 0.939 63 D HN 0.191 nan 8.370 nan 0.000 0.510 64 A N 1.824 124.633 122.820 -0.019 0.000 1.884 64 A HA -0.339 4.025 4.320 0.074 0.000 0.219 64 A C 2.186 179.676 177.584 -0.157 0.000 1.197 64 A CA 2.612 54.515 52.037 -0.223 0.000 0.637 64 A CB -1.044 17.698 19.000 -0.429 0.000 0.827 64 A HN 0.423 nan 8.150 nan 0.000 0.450 65 Q N -1.556 118.131 119.800 -0.188 0.000 2.197 65 Q HA -0.269 4.115 4.340 0.074 0.000 0.207 65 Q C 1.781 177.618 176.000 -0.271 0.000 0.984 65 Q CA 1.966 57.624 55.803 -0.241 0.000 0.869 65 Q CB -0.668 27.846 28.738 -0.373 0.000 0.906 65 Q HN 0.794 nan 8.270 nan 0.000 0.426 66 H N -0.748 118.302 119.070 -0.034 0.000 2.403 66 H HA 0.010 4.609 4.556 0.072 0.000 0.298 66 H C 1.632 176.836 175.328 -0.206 0.000 1.059 66 H CA 1.145 57.116 56.048 -0.128 0.000 1.363 66 H CB -0.249 29.417 29.762 -0.160 0.000 1.410 66 H HN 0.321 nan 8.280 nan 0.000 0.528 67 F N 1.227 121.135 119.950 -0.070 0.000 2.128 67 F HA -0.163 4.395 4.527 0.052 0.000 0.295 67 F C 2.898 178.594 175.800 -0.174 0.000 1.100 67 F CA 1.713 59.636 58.000 -0.128 0.000 1.260 67 F CB -0.509 38.389 39.000 -0.170 0.000 1.009 67 F HN 0.189 nan 8.300 nan 0.000 0.476 68 T N -2.270 112.283 114.554 -0.000 0.000 2.951 68 T HA -0.204 4.190 4.350 0.074 0.000 0.268 68 T C 1.838 176.501 174.700 -0.062 0.000 1.073 68 T CA 1.162 63.220 62.100 -0.069 0.000 1.134 68 T CB -0.570 68.292 68.868 -0.009 0.000 0.884 68 T HN 0.339 nan 8.240 nan 0.000 0.479 69 Q N 0.692 120.462 119.800 -0.049 0.000 2.152 69 Q HA -0.140 4.244 4.340 0.074 0.000 0.206 69 Q C 2.028 177.900 176.000 -0.214 0.000 0.985 69 Q CA 1.388 57.138 55.803 -0.089 0.000 0.863 69 Q CB -0.083 28.555 28.738 -0.168 0.000 0.904 69 Q HN 0.340 nan 8.270 nan 0.000 0.422 70 R N -0.391 119.961 120.500 -0.246 0.000 2.323 70 R HA 0.116 4.500 4.340 0.074 0.000 0.198 70 R C 1.619 177.889 176.300 -0.050 0.000 0.988 70 R CA 0.685 56.688 56.100 -0.160 0.000 1.041 70 R CB -0.426 29.799 30.300 -0.125 0.000 0.926 70 R HN 0.351 nan 8.270 nan 0.000 0.476 71 A N -0.653 122.087 122.820 -0.133 0.000 1.978 71 A HA -0.122 4.243 4.320 0.074 0.000 0.220 71 A C 0.823 178.405 177.584 -0.003 0.000 1.170 71 A CA 1.255 53.195 52.037 -0.162 0.000 0.636 71 A CB -0.102 18.563 19.000 -0.558 0.000 0.810 71 A HN 0.397 nan 8.150 nan 0.000 0.448 72 C N -3.415 115.950 119.300 0.109 0.000 3.046 72 C HA 0.575 5.079 4.460 0.074 0.000 0.388 72 C C 1.191 176.383 174.990 0.337 0.000 1.041 72 C CA -0.223 58.929 59.018 0.224 0.000 1.241 72 C CB 0.980 28.885 27.740 0.276 0.000 1.638 72 C HN 0.526 nan 8.230 nan 0.000 0.539 73 G N 3.183 112.136 108.800 0.255 0.000 3.126 73 G HA2 0.109 4.113 3.960 0.074 0.000 0.224 73 G HA3 0.109 4.113 3.960 0.074 0.000 0.224 73 G C 0.939 175.899 174.900 0.100 0.000 1.142 73 G CA 0.500 45.691 45.100 0.152 0.000 0.759 73 G HN 0.758 nan 8.290 nan 0.000 0.550 74 M N 0.710 120.401 119.600 0.152 0.000 2.171 74 M HA 0.046 4.570 4.480 0.074 0.000 0.260 74 M C 1.781 178.196 176.300 0.193 0.000 1.087 74 M CA 1.086 56.482 55.300 0.160 0.000 1.154 74 M CB 0.064 32.759 32.600 0.158 0.000 1.331 74 M HN 0.216 nan 8.290 nan 0.000 0.431 75 C N 1.684 121.108 119.300 0.206 0.000 3.093 75 C HA 0.313 4.818 4.460 0.074 0.000 0.515 75 C C 1.072 176.210 174.990 0.248 0.000 1.253 75 C CA -1.005 58.133 59.018 0.201 0.000 1.476 75 C CB -2.595 25.244 27.740 0.165 0.000 1.873 75 C HN 0.475 nan 8.230 nan 0.000 0.632 76 T N -0.296 114.415 114.554 0.262 0.000 2.791 76 T HA 0.152 4.546 4.350 0.074 0.000 0.323 76 T C 0.532 175.457 174.700 0.374 0.000 1.082 76 T CA 1.755 64.062 62.100 0.344 0.000 1.084 76 T CB 0.105 69.139 68.868 0.277 0.000 0.992 76 T HN 1.439 nan 8.240 nan 0.000 0.547 77 Y N 1.032 121.464 120.300 0.220 0.000 2.760 77 Y HA -0.393 4.205 4.550 0.080 0.000 0.484 77 Y C 1.653 177.608 175.900 0.092 0.000 1.172 77 Y CA 3.442 61.639 58.100 0.161 0.000 2.808 77 Y CB -2.154 36.411 38.460 0.175 0.000 0.948 77 Y HN 0.525 nan 8.280 nan 0.000 0.551 78 V N -0.903 118.931 119.914 -0.132 0.000 2.453 78 V HA -0.275 3.889 4.120 0.074 0.000 0.252 78 V C 2.200 178.034 176.094 -0.435 0.000 1.068 78 V CA 2.644 64.717 62.300 -0.378 0.000 1.070 78 V CB -0.943 30.753 31.823 -0.212 0.000 0.664 78 V HN 0.719 nan 8.190 nan 0.000 0.461 79 H N 0.549 119.527 119.070 -0.153 0.000 2.436 79 H HA 0.259 4.890 4.556 0.126 0.000 0.294 79 H C 2.514 177.747 175.328 -0.159 0.000 1.048 79 H CA 1.474 57.466 56.048 -0.093 0.000 1.353 79 H CB -0.029 29.810 29.762 0.128 0.000 1.414 79 H HN 0.600 nan 8.280 nan 0.000 0.536 80 A N 1.368 124.138 122.820 -0.083 0.000 1.902 80 A HA -0.134 4.231 4.320 0.074 0.000 0.217 80 A C 2.462 179.854 177.584 -0.319 0.000 1.181 80 A CA 1.192 53.128 52.037 -0.169 0.000 0.623 80 A CB -0.699 18.244 19.000 -0.094 0.000 0.818 80 A HN 0.280 nan 8.150 nan 0.000 0.443 81 L N -0.171 120.725 121.223 -0.545 0.000 2.017 81 L HA -0.058 4.326 4.340 0.074 0.000 0.208 81 L C 2.666 179.263 176.870 -0.454 0.000 1.073 81 L CA 2.319 56.820 54.840 -0.565 0.000 0.745 81 L CB -0.855 40.696 42.059 -0.847 0.000 0.894 81 L HN 0.333 nan 8.230 nan 0.000 0.432 82 A N -1.406 121.088 122.820 -0.543 0.000 1.902 82 A HA -0.200 4.165 4.320 0.074 0.000 0.217 82 A C 2.395 179.683 177.584 -0.493 0.000 1.181 82 A CA 2.101 53.742 52.037 -0.660 0.000 0.623 82 A CB -1.033 17.322 19.000 -1.075 0.000 0.818 82 A HN 0.543 nan 8.150 nan 0.000 0.443 83 S N 0.071 115.608 115.700 -0.271 0.000 2.383 83 S HA -0.101 4.413 4.470 0.074 0.000 0.227 83 S C 2.285 176.858 174.600 -0.044 0.000 1.026 83 S CA 1.379 59.669 58.200 0.151 0.000 0.981 83 S CB -0.267 63.098 63.200 0.276 0.000 0.818 83 S HN 0.653 nan 8.310 nan 0.000 0.472 84 S N 1.532 117.127 115.700 -0.176 0.000 2.368 84 S HA -0.043 4.471 4.470 0.074 0.000 0.225 84 S C 1.917 176.383 174.600 -0.222 0.000 1.030 84 S CA 0.902 58.971 58.200 -0.217 0.000 0.999 84 S CB -0.188 62.856 63.200 -0.260 0.000 0.844 84 S HN 0.439 nan 8.310 nan 0.000 0.459 85 R N 0.222 120.574 120.500 -0.246 0.000 2.081 85 R HA -0.098 4.286 4.340 0.074 0.000 0.235 85 R C 2.726 178.887 176.300 -0.231 0.000 1.131 85 R CA 1.399 57.347 56.100 -0.254 0.000 0.960 85 R CB -0.907 29.202 30.300 -0.319 0.000 0.856 85 R HN 0.504 nan 8.270 nan 0.000 0.436 86 C N 0.327 119.499 119.300 -0.213 0.000 2.413 86 C HA -0.078 4.426 4.460 0.074 0.000 0.277 86 C C 2.583 177.498 174.990 -0.124 0.000 1.228 86 C CA 0.821 59.731 59.018 -0.181 0.000 1.731 86 C CB -0.704 26.963 27.740 -0.122 0.000 2.042 86 C HN 0.295 nan 8.230 nan 0.000 0.468 87 V N 1.326 121.181 119.914 -0.098 0.000 2.453 87 V HA -0.116 4.048 4.120 0.074 0.000 0.247 87 V C 2.325 178.296 176.094 -0.204 0.000 1.048 87 V CA 2.315 64.542 62.300 -0.121 0.000 1.049 87 V CB -0.812 30.933 31.823 -0.130 0.000 0.672 87 V HN 0.505 nan 8.190 nan 0.000 0.457 88 D N 0.314 120.573 120.400 -0.235 0.000 2.116 88 D HA -0.228 4.456 4.640 0.074 0.000 0.193 88 D C 1.929 178.136 176.300 -0.155 0.000 0.998 88 D CA 1.975 55.835 54.000 -0.233 0.000 0.836 88 D CB -0.301 40.374 40.800 -0.208 0.000 0.951 88 D HN 0.526 nan 8.370 nan 0.000 0.449 89 D N 0.142 120.459 120.400 -0.138 0.000 2.097 89 D HA -0.077 4.607 4.640 0.074 0.000 0.195 89 D C 1.936 178.197 176.300 -0.065 0.000 0.989 89 D CA 1.702 55.642 54.000 -0.100 0.000 0.827 89 D CB -0.157 40.573 40.800 -0.117 0.000 0.966 89 D HN 0.093 nan 8.370 nan 0.000 0.456 90 A N 0.055 122.837 122.820 -0.063 0.000 1.978 90 A HA -0.113 4.251 4.320 0.074 0.000 0.220 90 A C 2.314 179.888 177.584 -0.018 0.000 1.170 90 A CA 2.053 54.071 52.037 -0.032 0.000 0.636 90 A CB -0.801 18.188 19.000 -0.018 0.000 0.810 90 A HN 0.410 nan 8.150 nan 0.000 0.448 91 V N -5.300 114.591 119.914 -0.039 0.000 3.649 91 V HA 0.211 4.375 4.120 0.074 0.000 0.275 91 V C 0.270 176.387 176.094 0.038 0.000 1.281 91 V CA 0.422 62.736 62.300 0.023 0.000 1.143 91 V CB -0.532 31.314 31.823 0.038 0.000 0.892 91 V HN 0.358 nan 8.190 nan 0.000 0.441 92 K N -0.233 120.165 120.400 -0.003 0.000 3.150 92 K HA -0.132 4.232 4.320 0.074 0.000 0.267 92 K C -0.380 176.231 176.600 0.018 0.000 1.028 92 K CA 0.985 57.275 56.287 0.004 0.000 0.753 92 K CB -2.284 30.228 32.500 0.020 0.000 1.288 92 K HN 0.590 nan 8.250 nan 0.000 0.473 93 V N 0.374 120.285 119.914 -0.006 0.000 2.483 93 V HA 0.407 4.572 4.120 0.074 0.000 0.295 93 V C -0.002 176.082 176.094 -0.018 0.000 1.035 93 V CA -0.520 61.788 62.300 0.014 0.000 0.896 93 V CB 2.004 33.843 31.823 0.028 0.000 0.986 93 V HN 0.386 nan 8.190 nan 0.000 0.447 94 S N 6.572 122.274 115.700 0.004 0.000 2.422 94 S HA 0.496 5.010 4.470 0.074 0.000 0.298 94 S C -0.107 174.489 174.600 -0.007 0.000 1.118 94 S CA -0.704 57.491 58.200 -0.008 0.000 1.083 94 S CB 0.180 63.382 63.200 0.003 0.000 0.971 94 S HN 0.690 nan 8.310 nan 0.000 0.478 95 I N 3.229 123.782 120.570 -0.028 0.000 2.754 95 I HA 0.436 4.650 4.170 0.074 0.000 0.285 95 I C -2.428 173.685 176.117 -0.006 0.000 1.166 95 I CA -1.912 59.373 61.300 -0.025 0.000 1.417 95 I CB -0.097 37.870 38.000 -0.054 0.000 1.382 95 I HN 0.312 nan 8.210 nan 0.000 0.588 96 P HA 0.078 nan 4.420 nan 0.000 0.269 96 P C 0.443 177.746 177.300 0.005 0.000 1.209 96 P CA -0.023 63.085 63.100 0.014 0.000 0.776 96 P CB 0.989 32.704 31.700 0.025 0.000 0.876 97 A N 3.095 125.921 122.820 0.011 0.000 1.927 97 A HA -0.302 4.062 4.320 0.074 0.000 0.220 97 A C 1.968 179.556 177.584 0.006 0.000 1.185 97 A CA 2.117 54.159 52.037 0.009 0.000 0.639 97 A CB -1.278 17.732 19.000 0.016 0.000 0.820 97 A HN 0.549 nan 8.150 nan 0.000 0.451 98 N N 0.088 118.794 118.700 0.011 0.000 2.166 98 N HA -0.096 4.688 4.740 0.074 0.000 0.186 98 N C 1.847 177.355 175.510 -0.003 0.000 1.019 98 N CA 1.562 54.616 53.050 0.007 0.000 0.856 98 N CB -0.580 37.916 38.487 0.015 0.000 0.993 98 N HN 0.515 nan 8.380 nan 0.000 0.426 99 A N 1.153 123.968 122.820 -0.008 0.000 1.898 99 A HA -0.112 4.252 4.320 0.074 0.000 0.216 99 A C 2.259 179.842 177.584 -0.003 0.000 1.181 99 A CA 1.154 53.185 52.037 -0.010 0.000 0.620 99 A CB -0.449 18.533 19.000 -0.030 0.000 0.819 99 A HN 0.237 nan 8.150 nan 0.000 0.442 100 R N -0.712 119.780 120.500 -0.014 0.000 2.083 100 R HA -0.151 4.233 4.340 0.074 0.000 0.237 100 R C 2.143 178.425 176.300 -0.031 0.000 1.137 100 R CA 2.090 58.176 56.100 -0.024 0.000 0.951 100 R CB -0.350 29.934 30.300 -0.025 0.000 0.851 100 R HN 0.553 nan 8.270 nan 0.000 0.434 101 M N -0.090 119.493 119.600 -0.029 0.000 2.086 101 M HA -0.188 4.336 4.480 0.074 0.000 0.261 101 M C 2.542 178.822 176.300 -0.035 0.000 1.067 101 M CA 1.787 57.059 55.300 -0.047 0.000 1.116 101 M CB -0.236 32.353 32.600 -0.018 0.000 1.348 101 M HN 0.275 nan 8.290 nan 0.000 0.407 102 M N -0.062 119.535 119.600 -0.005 0.000 2.117 102 M HA -0.214 4.310 4.480 0.074 0.000 0.262 102 M C 2.200 178.551 176.300 0.084 0.000 1.065 102 M CA 1.822 57.123 55.300 0.001 0.000 1.114 102 M CB -0.076 32.541 32.600 0.029 0.000 1.361 102 M HN 0.106 nan 8.290 nan 0.000 0.408 103 R N -0.120 120.473 120.500 0.155 0.000 2.081 103 R HA -0.121 4.263 4.340 0.074 0.000 0.235 103 R C 1.803 178.209 176.300 0.176 0.000 1.131 103 R CA 1.727 57.982 56.100 0.259 0.000 0.960 103 R CB -0.491 29.894 30.300 0.142 0.000 0.856 103 R HN 0.441 nan 8.270 nan 0.000 0.436 104 N N 0.712 119.429 118.700 0.029 0.000 2.188 104 N HA -0.115 4.670 4.740 0.074 0.000 0.184 104 N C 1.766 177.280 175.510 0.007 0.000 1.018 104 N CA 0.987 54.011 53.050 -0.044 0.000 0.858 104 N CB -0.181 38.203 38.487 -0.172 0.000 0.989 104 N HN 0.158 nan 8.380 nan 0.000 0.426 105 L N 0.026 121.239 121.223 -0.017 0.000 2.083 105 L HA -0.109 4.276 4.340 0.074 0.000 0.209 105 L C 2.006 178.940 176.870 0.106 0.000 1.083 105 L CA 0.667 55.554 54.840 0.079 0.000 0.752 105 L CB -0.220 41.896 42.059 0.095 0.000 0.899 105 L HN 0.002 nan 8.230 nan 0.000 0.433 106 V N -0.704 119.187 119.914 -0.037 0.000 2.427 106 V HA -0.312 3.852 4.120 0.074 0.000 0.248 106 V C 2.386 178.465 176.094 -0.024 0.000 1.051 106 V CA 1.712 63.888 62.300 -0.208 0.000 1.048 106 V CB -0.334 31.108 31.823 -0.635 0.000 0.666 106 V HN 0.437 nan 8.190 nan 0.000 0.456 107 M N 1.115 120.847 119.600 0.220 0.000 2.108 107 M HA -0.118 4.406 4.480 0.074 0.000 0.261 107 M C 2.070 178.588 176.300 0.363 0.000 1.066 107 M CA 2.285 57.803 55.300 0.364 0.000 1.107 107 M CB -0.742 31.964 32.600 0.176 0.000 1.356 107 M HN 0.246 nan 8.290 nan 0.000 0.406 108 A N -1.030 122.005 122.820 0.357 0.000 1.883 108 A HA -0.168 4.196 4.320 0.074 0.000 0.217 108 A C 2.257 180.005 177.584 0.274 0.000 1.186 108 A CA 2.369 54.588 52.037 0.304 0.000 0.624 108 A CB -1.255 17.890 19.000 0.242 0.000 0.822 108 A HN 0.607 nan 8.150 nan 0.000 0.444 109 S N -0.676 115.164 115.700 0.234 0.000 2.370 109 S HA -0.212 4.302 4.470 0.074 0.000 0.226 109 S C 2.129 176.863 174.600 0.223 0.000 1.033 109 S CA 1.639 59.956 58.200 0.194 0.000 1.011 109 S CB -0.333 62.975 63.200 0.181 0.000 0.852 109 S HN 0.669 nan 8.310 nan 0.000 0.457 110 Q N 0.479 120.427 119.800 0.246 0.000 2.096 110 Q HA -0.132 4.252 4.340 0.074 0.000 0.204 110 Q C 1.653 177.833 176.000 0.300 0.000 0.982 110 Q CA 1.731 57.702 55.803 0.280 0.000 0.850 110 Q CB -0.664 28.271 28.738 0.328 0.000 0.901 110 Q HN 0.580 nan 8.270 nan 0.000 0.422 111 Y N 0.045 120.414 120.300 0.115 0.000 2.165 111 Y HA -0.199 4.395 4.550 0.074 0.000 0.286 111 Y C 2.035 177.902 175.900 -0.054 0.000 1.155 111 Y CA 1.452 59.515 58.100 -0.061 0.000 1.164 111 Y CB -0.367 38.138 38.460 0.074 0.000 0.978 111 Y HN 0.119 nan 8.280 nan 0.000 0.513 112 L N -1.460 119.927 121.223 0.274 0.000 2.027 112 L HA -0.259 4.125 4.340 0.074 0.000 0.206 112 L C 2.616 179.616 176.870 0.216 0.000 1.074 112 L CA 1.773 56.758 54.840 0.242 0.000 0.745 112 L CB -0.869 41.310 42.059 0.201 0.000 0.898 112 L HN 0.341 nan 8.230 nan 0.000 0.433 113 H N 0.107 119.259 119.070 0.135 0.000 2.321 113 H HA -0.224 4.376 4.556 0.073 0.000 0.300 113 H C 1.834 177.243 175.328 0.136 0.000 1.087 113 H CA 2.137 58.254 56.048 0.116 0.000 1.319 113 H CB 0.104 29.922 29.762 0.094 0.000 1.379 113 H HN 0.310 nan 8.280 nan 0.000 0.501 114 D N -0.327 120.181 120.400 0.180 0.000 2.097 114 D HA -0.145 4.540 4.640 0.074 0.000 0.197 114 D C 2.098 178.531 176.300 0.222 0.000 0.984 114 D CA 0.960 55.062 54.000 0.170 0.000 0.826 114 D CB -0.172 40.706 40.800 0.130 0.000 0.973 114 D HN 0.448 nan 8.370 nan 0.000 0.460 115 H N 0.221 119.368 119.070 0.128 0.000 2.423 115 H HA 0.032 4.632 4.556 0.073 0.000 0.297 115 H C 2.268 177.618 175.328 0.037 0.000 1.075 115 H CA 0.368 56.507 56.048 0.151 0.000 1.342 115 H CB -0.425 29.487 29.762 0.250 0.000 1.395 115 H HN 0.184 nan 8.280 nan 0.000 0.530 116 L N -0.511 120.770 121.223 0.097 0.000 2.005 116 L HA -0.152 4.232 4.340 0.074 0.000 0.207 116 L C 2.429 179.280 176.870 -0.031 0.000 1.072 116 L CA 0.849 55.651 54.840 -0.064 0.000 0.744 116 L CB -0.360 41.723 42.059 0.040 0.000 0.895 116 L HN 0.094 nan 8.230 nan 0.000 0.433 117 V N -0.569 119.318 119.914 -0.045 0.000 2.324 117 V HA -0.384 3.780 4.120 0.074 0.000 0.250 117 V C 2.501 178.607 176.094 0.020 0.000 1.060 117 V CA 2.114 64.425 62.300 0.017 0.000 1.042 117 V CB -0.947 30.875 31.823 -0.001 0.000 0.650 117 V HN 0.561 nan 8.190 nan 0.000 0.450 118 H N -0.916 118.169 119.070 0.024 0.000 2.321 118 H HA -0.214 4.386 4.556 0.073 0.000 0.300 118 H C 2.295 177.636 175.328 0.021 0.000 1.087 118 H CA 2.386 58.460 56.048 0.044 0.000 1.319 118 H CB -0.183 29.637 29.762 0.096 0.000 1.379 118 H HN 0.427 nan 8.280 nan 0.000 0.501 119 F N 0.836 120.707 119.950 -0.131 0.000 2.069 119 F HA -0.274 4.297 4.527 0.073 0.000 0.298 119 F C 2.014 177.596 175.800 -0.365 0.000 1.113 119 F CA 1.758 59.599 58.000 -0.265 0.000 1.214 119 F CB -0.835 37.865 39.000 -0.499 0.000 0.978 119 F HN 0.084 nan 8.300 nan 0.000 0.474 120 Y N -0.670 119.409 120.300 -0.368 0.000 2.206 120 Y HA -0.109 4.485 4.550 0.073 0.000 0.292 120 Y C 2.552 178.228 175.900 -0.373 0.000 1.123 120 Y CA 2.269 60.078 58.100 -0.486 0.000 1.142 120 Y CB -0.900 37.184 38.460 -0.627 0.000 1.006 120 Y HN 0.210 nan 8.280 nan 0.000 0.518 121 H N -1.914 117.142 119.070 -0.023 0.000 2.639 121 H HA 0.199 4.799 4.556 0.073 0.000 0.267 121 H C 1.568 176.869 175.328 -0.046 0.000 0.958 121 H CA 0.496 56.516 56.048 -0.047 0.000 1.221 121 H CB 0.326 29.983 29.762 -0.176 0.000 1.446 121 H HN 0.183 nan 8.280 nan 0.000 0.512 122 L N -1.216 119.929 121.223 -0.130 0.000 2.362 122 L HA 0.092 4.477 4.340 0.074 0.000 0.204 122 L C 1.980 178.575 176.870 -0.458 0.000 1.060 122 L CA 0.755 55.413 54.840 -0.304 0.000 0.827 122 L CB -0.092 41.762 42.059 -0.342 0.000 1.027 122 L HN 0.359 nan 8.230 nan 0.000 0.474 123 H N -0.172 118.541 119.070 -0.595 0.000 2.476 123 H HA 0.140 4.742 4.556 0.076 0.000 0.292 123 H C 2.263 177.446 175.328 -0.241 0.000 1.019 123 H CA 0.695 56.479 56.048 -0.439 0.000 1.330 123 H CB 0.664 30.234 29.762 -0.321 0.000 1.451 123 H HN 0.238 nan 8.280 nan 0.000 0.535 124 A N 1.111 123.762 122.820 -0.282 0.000 1.972 124 A HA -0.124 4.240 4.320 0.074 0.000 0.219 124 A C 2.199 179.743 177.584 -0.067 0.000 1.169 124 A CA 0.917 52.767 52.037 -0.312 0.000 0.635 124 A CB -0.726 17.986 19.000 -0.480 0.000 0.810 124 A HN 0.414 nan 8.150 nan 0.000 0.446 125 L N -0.279 120.947 121.223 0.004 0.000 2.450 125 L HA -0.142 4.243 4.340 0.074 0.000 0.224 125 L C 1.128 178.084 176.870 0.143 0.000 1.149 125 L CA 0.762 55.677 54.840 0.125 0.000 0.816 125 L CB -0.489 41.711 42.059 0.234 0.000 0.932 125 L HN 0.308 nan 8.230 nan 0.000 0.449 126 D N -1.135 119.186 120.400 -0.132 0.000 2.347 126 D HA -0.121 4.563 4.640 0.074 0.000 0.215 126 D C 1.403 177.113 176.300 -0.984 0.000 0.976 126 D CA 1.009 54.717 54.000 -0.487 0.000 0.884 126 D CB 0.062 40.390 40.800 -0.786 0.000 0.915 126 D HN 0.447 nan 8.370 nan 0.000 0.526 127 W N -0.229 120.781 121.300 -0.484 0.000 2.835 127 W HA 0.230 4.933 4.660 0.072 0.000 0.278 127 W C 0.084 176.429 176.519 -0.289 0.000 1.075 127 W CA -0.164 56.758 57.345 -0.706 0.000 1.439 127 W CB 0.638 29.592 29.460 -0.843 0.000 0.927 127 W HN -0.365 nan 8.180 nan 0.000 0.604 128 V N 2.262 122.232 119.914 0.093 0.000 2.417 128 V HA 0.189 4.353 4.120 0.074 0.000 0.291 128 V C -0.644 175.346 176.094 -0.174 0.000 1.024 128 V CA -0.585 61.718 62.300 0.004 0.000 0.861 128 V CB 1.522 33.291 31.823 -0.090 0.000 0.985 128 V HN -0.162 nan 8.190 nan 0.000 0.436 129 D N 4.217 124.445 120.400 -0.287 0.000 2.411 129 D HA 0.201 4.885 4.640 0.074 0.000 0.225 129 D C 0.896 176.671 176.300 -0.876 0.000 1.156 129 D CA -0.090 53.377 54.000 -0.887 0.000 0.874 129 D CB 1.702 42.239 40.800 -0.438 0.000 1.034 129 D HN 0.219 nan 8.370 nan 0.000 0.502 130 V N 3.414 122.543 119.914 -1.308 0.000 2.392 130 V HA -0.254 3.910 4.120 0.074 0.000 0.249 130 V C 2.491 178.291 176.094 -0.491 0.000 1.059 130 V CA 2.468 64.295 62.300 -0.788 0.000 1.051 130 V CB -0.835 30.422 31.823 -0.942 0.000 0.658 130 V HN 0.754 nan 8.190 nan 0.000 0.455 131 T N -1.637 112.690 114.554 -0.379 0.000 3.055 131 T HA 0.051 4.445 4.350 0.074 0.000 0.265 131 T C 1.838 176.459 174.700 -0.132 0.000 1.111 131 T CA 1.003 63.010 62.100 -0.155 0.000 1.118 131 T CB -0.223 68.643 68.868 -0.003 0.000 0.909 131 T HN 0.447 nan 8.240 nan 0.000 0.501 132 A N 1.708 124.421 122.820 -0.178 0.000 2.015 132 A HA 0.399 4.763 4.320 0.074 0.000 0.219 132 A C 2.752 180.266 177.584 -0.116 0.000 1.163 132 A CA 1.363 53.327 52.037 -0.122 0.000 0.646 132 A CB -1.243 17.685 19.000 -0.120 0.000 0.806 132 A HN 0.693 nan 8.150 nan 0.000 0.448 133 A N -0.165 122.561 122.820 -0.157 0.000 2.032 133 A HA -0.098 4.266 4.320 0.074 0.000 0.221 133 A C 2.011 179.542 177.584 -0.089 0.000 1.165 133 A CA 1.485 53.443 52.037 -0.131 0.000 0.645 133 A CB -0.554 18.347 19.000 -0.166 0.000 0.807 133 A HN 0.506 nan 8.150 nan 0.000 0.453 134 L N -1.448 119.728 121.223 -0.079 0.000 2.376 134 L HA -0.088 4.296 4.340 0.074 0.000 0.219 134 L C 2.094 178.942 176.870 -0.036 0.000 1.133 134 L CA 1.094 55.905 54.840 -0.047 0.000 0.816 134 L CB -0.193 41.844 42.059 -0.036 0.000 0.933 134 L HN 0.359 nan 8.230 nan 0.000 0.449 135 K N 0.107 120.482 120.400 -0.042 0.000 2.379 135 K HA 0.187 4.551 4.320 0.074 0.000 0.194 135 K C 0.835 177.417 176.600 -0.029 0.000 1.031 135 K CA -0.052 56.217 56.287 -0.030 0.000 1.037 135 K CB 0.271 32.754 32.500 -0.028 0.000 0.824 135 K HN 0.140 nan 8.250 nan 0.000 0.516 136 A N 2.258 125.055 122.820 -0.039 0.000 2.440 136 A HA 0.021 4.385 4.320 0.074 0.000 0.251 136 A C -0.665 176.904 177.584 -0.025 0.000 1.089 136 A CA -0.247 51.769 52.037 -0.035 0.000 0.779 136 A CB 0.140 19.112 19.000 -0.047 0.000 1.022 136 A HN 0.232 nan 8.150 nan 0.000 0.492 137 D N 2.596 122.985 120.400 -0.018 0.000 2.325 137 D HA 0.383 5.067 4.640 0.074 0.000 0.251 137 D C -1.724 174.568 176.300 -0.013 0.000 1.196 137 D CA -1.525 52.468 54.000 -0.012 0.000 0.866 137 D CB 1.039 41.835 40.800 -0.007 0.000 1.101 137 D HN 0.171 nan 8.370 nan 0.000 0.476 138 P HA -0.111 nan 4.420 nan 0.000 0.218 138 P C 0.814 178.110 177.300 -0.008 0.000 1.149 138 P CA 0.652 63.744 63.100 -0.013 0.000 0.817 138 P CB 0.216 31.910 31.700 -0.010 0.000 0.785 139 N N -0.265 118.433 118.700 -0.004 0.000 2.223 139 N HA -0.119 4.665 4.740 0.074 0.000 0.185 139 N C 1.458 176.968 175.510 -0.000 0.000 1.016 139 N CA 1.109 54.158 53.050 -0.001 0.000 0.863 139 N CB -0.305 38.182 38.487 0.000 0.000 0.983 139 N HN 0.289 nan 8.380 nan 0.000 0.429 140 K N 0.503 120.902 120.400 -0.001 0.000 2.167 140 K HA 0.127 4.491 4.320 0.074 0.000 0.203 140 K C 2.007 178.608 176.600 0.001 0.000 1.052 140 K CA 0.724 57.012 56.287 0.001 0.000 0.956 140 K CB 0.059 32.559 32.500 0.001 0.000 0.735 140 K HN 0.079 nan 8.250 nan 0.000 0.451 141 A N 1.779 124.595 122.820 -0.006 0.000 1.855 141 A HA -0.087 4.278 4.320 0.074 0.000 0.215 141 A C 2.416 179.998 177.584 -0.003 0.000 1.191 141 A CA 1.729 53.760 52.037 -0.010 0.000 0.613 141 A CB -0.743 18.241 19.000 -0.026 0.000 0.829 141 A HN 0.286 nan 8.150 nan 0.000 0.442 142 A N 0.450 123.269 122.820 -0.002 0.000 1.927 142 A HA -0.286 4.078 4.320 0.074 0.000 0.220 142 A C 2.128 179.718 177.584 0.010 0.000 1.185 142 A CA 2.566 54.607 52.037 0.006 0.000 0.639 142 A CB -0.577 18.426 19.000 0.006 0.000 0.820 142 A HN 0.675 nan 8.150 nan 0.000 0.451 143 K N -0.303 120.102 120.400 0.009 0.000 2.057 143 K HA -0.058 4.306 4.320 0.074 0.000 0.207 143 K C 2.005 178.614 176.600 0.016 0.000 1.049 143 K CA 1.532 57.825 56.287 0.011 0.000 0.931 143 K CB -0.387 32.119 32.500 0.009 0.000 0.714 143 K HN 0.455 nan 8.250 nan 0.000 0.440 144 L N 0.447 121.682 121.223 0.019 0.000 2.017 144 L HA -0.105 4.279 4.340 0.074 0.000 0.208 144 L C 2.447 179.336 176.870 0.033 0.000 1.073 144 L CA 1.628 56.487 54.840 0.030 0.000 0.745 144 L CB -0.544 41.538 42.059 0.037 0.000 0.894 144 L HN 0.369 nan 8.230 nan 0.000 0.432 145 A N 0.223 123.060 122.820 0.028 0.000 1.865 145 A HA -0.239 4.125 4.320 0.074 0.000 0.217 145 A C 2.468 180.071 177.584 0.031 0.000 1.191 145 A CA 1.915 53.974 52.037 0.036 0.000 0.623 145 A CB -1.201 17.820 19.000 0.035 0.000 0.826 145 A HN 0.610 nan 8.150 nan 0.000 0.444 146 A N -0.639 122.194 122.820 0.023 0.000 2.084 146 A HA -0.108 4.256 4.320 0.074 0.000 0.221 146 A C 2.365 179.956 177.584 0.011 0.000 1.161 146 A CA 2.254 54.300 52.037 0.015 0.000 0.653 146 A CB -0.681 18.325 19.000 0.011 0.000 0.802 146 A HN 0.497 nan 8.150 nan 0.000 0.457 147 S N -0.290 115.418 115.700 0.014 0.000 2.336 147 S HA -0.019 4.496 4.470 0.074 0.000 0.216 147 S C 1.531 176.134 174.600 0.006 0.000 1.032 147 S CA 1.189 59.395 58.200 0.009 0.000 0.973 147 S CB -0.429 62.778 63.200 0.012 0.000 0.888 147 S HN 0.821 nan 8.310 nan 0.000 0.455 148 I N -0.753 119.827 120.570 0.017 0.000 3.812 148 I HA 0.649 4.863 4.170 0.074 0.000 0.319 148 I C -0.014 176.108 176.117 0.009 0.000 1.353 148 I CA -0.436 60.872 61.300 0.013 0.000 1.170 148 I CB -0.194 37.829 38.000 0.038 0.000 1.057 148 I HN 0.137 nan 8.210 nan 0.000 0.411 149 A N 0.525 123.348 122.820 0.004 0.000 2.586 149 A HA 0.624 4.988 4.320 0.074 0.000 0.296 149 A C -3.005 174.576 177.584 -0.005 0.000 1.040 149 A CA -0.977 51.061 52.037 0.002 0.000 0.701 149 A CB 0.064 19.086 19.000 0.037 0.000 1.277 149 A HN 0.040 nan 8.150 nan 0.000 0.413 150 P HA 0.395 nan 4.420 nan 0.000 0.268 150 P C 0.129 177.423 177.300 -0.009 0.000 1.208 150 P CA 0.366 63.452 63.100 -0.023 0.000 0.777 150 P CB 0.546 32.222 31.700 -0.039 0.000 0.875 151 A N 3.212 126.027 122.820 -0.007 0.000 2.450 151 A HA 0.459 4.823 4.320 0.074 0.000 0.255 151 A C 0.387 177.972 177.584 0.002 0.000 1.096 151 A CA 0.070 52.107 52.037 0.001 0.000 0.778 151 A CB -0.258 18.741 19.000 -0.001 0.000 1.031 151 A HN 0.677 nan 8.150 nan 0.000 0.494 152 R N 2.059 122.567 120.500 0.012 0.000 2.594 152 R HA 0.432 4.816 4.340 0.074 0.000 0.265 152 R C -2.928 173.388 176.300 0.026 0.000 1.070 152 R CA -1.452 54.657 56.100 0.016 0.000 0.909 152 R CB 0.791 31.099 30.300 0.013 0.000 1.243 152 R HN 0.335 nan 8.270 nan 0.000 0.455 153 P HA -0.063 nan 4.420 nan 0.000 0.220 153 P C 1.270 178.589 177.300 0.032 0.000 1.148 153 P CA 1.550 64.663 63.100 0.022 0.000 0.803 153 P CB 0.004 31.713 31.700 0.015 0.000 0.782 154 G N 0.092 108.919 108.800 0.046 0.000 2.509 154 G HA2 -0.188 3.817 3.960 0.074 0.000 0.218 154 G HA3 -0.188 3.817 3.960 0.074 0.000 0.218 154 G C 1.225 176.181 174.900 0.094 0.000 1.124 154 G CA 0.331 45.473 45.100 0.070 0.000 0.776 154 G HN 0.251 nan 8.290 nan 0.000 0.547 155 N N 0.343 119.096 118.700 0.089 0.000 2.235 155 N HA 0.085 4.869 4.740 0.074 0.000 0.209 155 N C 0.984 176.518 175.510 0.040 0.000 1.122 155 N CA 0.145 53.243 53.050 0.081 0.000 0.845 155 N CB 0.635 39.185 38.487 0.106 0.000 1.004 155 N HN 0.335 nan 8.380 nan 0.000 0.499 156 S N -0.344 115.375 115.700 0.031 0.000 2.584 156 S HA 0.343 4.858 4.470 0.074 0.000 0.270 156 S C 1.625 176.232 174.600 0.012 0.000 1.346 156 S CA -0.119 58.092 58.200 0.018 0.000 1.018 156 S CB 1.463 64.672 63.200 0.015 0.000 0.899 156 S HN 0.210 nan 8.310 nan 0.000 0.542 157 A N 2.601 125.425 122.820 0.008 0.000 1.948 157 A HA -0.162 4.203 4.320 0.074 0.000 0.220 157 A C 2.175 179.761 177.584 0.003 0.000 1.177 157 A CA 2.060 54.099 52.037 0.003 0.000 0.636 157 A CB -1.022 17.980 19.000 0.003 0.000 0.815 157 A HN 1.029 nan 8.150 nan 0.000 0.449 158 K N -0.279 120.124 120.400 0.005 0.000 2.002 158 K HA -0.072 4.292 4.320 0.074 0.000 0.209 158 K C 2.141 178.745 176.600 0.006 0.000 1.048 158 K CA 1.505 57.796 56.287 0.006 0.000 0.930 158 K CB -0.442 32.062 32.500 0.006 0.000 0.714 158 K HN 0.308 nan 8.250 nan 0.000 0.438 159 A N 1.418 124.243 122.820 0.009 0.000 1.877 159 A HA -0.113 4.251 4.320 0.074 0.000 0.216 159 A C 2.198 179.786 177.584 0.007 0.000 1.186 159 A CA 1.527 53.571 52.037 0.011 0.000 0.620 159 A CB -0.718 18.294 19.000 0.020 0.000 0.822 159 A HN 0.371 nan 8.150 nan 0.000 0.443 160 L N -1.011 120.214 121.223 0.003 0.000 2.141 160 L HA -0.155 4.229 4.340 0.074 0.000 0.209 160 L C 2.581 179.445 176.870 -0.010 0.000 1.094 160 L CA 1.796 56.631 54.840 -0.009 0.000 0.763 160 L CB -0.338 41.711 42.059 -0.018 0.000 0.908 160 L HN 0.478 nan 8.230 nan 0.000 0.437 161 K N 0.487 120.885 120.400 -0.004 0.000 2.155 161 K HA -0.075 4.289 4.320 0.074 0.000 0.203 161 K C 2.102 178.703 176.600 0.002 0.000 1.052 161 K CA 1.076 57.361 56.287 -0.003 0.000 0.948 161 K CB -0.002 32.497 32.500 -0.000 0.000 0.728 161 K HN 0.197 nan 8.250 nan 0.000 0.448 162 A N 0.446 123.269 122.820 0.005 0.000 1.902 162 A HA -0.091 4.273 4.320 0.074 0.000 0.217 162 A C 2.206 179.796 177.584 0.011 0.000 1.181 162 A CA 1.641 53.683 52.037 0.010 0.000 0.623 162 A CB -0.726 18.279 19.000 0.009 0.000 0.818 162 A HN 0.138 nan 8.150 nan 0.000 0.443 163 V N -0.015 119.903 119.914 0.006 0.000 2.287 163 V HA -0.354 3.811 4.120 0.074 0.000 0.248 163 V C 2.728 178.821 176.094 -0.001 0.000 1.053 163 V CA 2.448 64.751 62.300 0.005 0.000 1.027 163 V CB -0.884 30.937 31.823 -0.002 0.000 0.646 163 V HN 0.756 nan 8.190 nan 0.000 0.447 164 Q N -0.333 119.462 119.800 -0.008 0.000 2.020 164 Q HA -0.263 4.121 4.340 0.074 0.000 0.202 164 Q C 2.058 178.062 176.000 0.007 0.000 0.982 164 Q CA 2.184 57.980 55.803 -0.011 0.000 0.838 164 Q CB -0.160 28.569 28.738 -0.016 0.000 0.899 164 Q HN 0.646 nan 8.270 nan 0.000 0.423 165 D N 0.360 120.767 120.400 0.013 0.000 2.106 165 D HA -0.182 4.502 4.640 0.074 0.000 0.191 165 D C 1.763 178.089 176.300 0.042 0.000 0.997 165 D CA 1.427 55.441 54.000 0.024 0.000 0.834 165 D CB -0.104 40.709 40.800 0.021 0.000 0.956 165 D HN 0.230 nan 8.370 nan 0.000 0.448 166 K N -0.230 120.196 120.400 0.043 0.000 2.032 166 K HA -0.126 4.238 4.320 0.074 0.000 0.209 166 K C 2.105 178.764 176.600 0.098 0.000 1.048 166 K CA 0.572 56.898 56.287 0.065 0.000 0.927 166 K CB -0.263 32.267 32.500 0.050 0.000 0.712 166 K HN 0.051 nan 8.250 nan 0.000 0.441 167 L N 1.609 122.873 121.223 0.068 0.000 2.156 167 L HA -0.130 4.254 4.340 0.074 0.000 0.208 167 L C 2.210 179.159 176.870 0.131 0.000 1.095 167 L CA 1.618 56.513 54.840 0.090 0.000 0.770 167 L CB -0.201 41.859 42.059 0.001 0.000 0.914 167 L HN 0.022 nan 8.230 nan 0.000 0.439 168 K N -0.441 120.006 120.400 0.079 0.000 2.026 168 K HA -0.165 4.199 4.320 0.074 0.000 0.208 168 K C 2.018 178.670 176.600 0.086 0.000 1.048 168 K CA 1.321 57.648 56.287 0.066 0.000 0.929 168 K CB -0.266 32.256 32.500 0.036 0.000 0.713 168 K HN 0.404 nan 8.250 nan 0.000 0.439 169 A N 0.802 123.679 122.820 0.096 0.000 1.908 169 A HA -0.187 4.177 4.320 0.074 0.000 0.218 169 A C 2.014 179.675 177.584 0.128 0.000 1.181 169 A CA 1.485 53.578 52.037 0.093 0.000 0.627 169 A CB -0.849 18.206 19.000 0.091 0.000 0.818 169 A HN 0.539 nan 8.150 nan 0.000 0.445 170 F N 0.419 120.395 119.950 0.044 0.000 2.102 170 F HA -0.137 4.434 4.527 0.073 0.000 0.298 170 F C 2.280 178.119 175.800 0.064 0.000 1.105 170 F CA 1.972 60.011 58.000 0.064 0.000 1.239 170 F CB -0.258 38.801 39.000 0.098 0.000 0.991 170 F HN 0.030 nan 8.300 nan 0.000 0.474 171 V N 0.318 120.330 119.914 0.165 0.000 2.307 171 V HA -0.272 3.892 4.120 0.074 0.000 0.245 171 V C 2.110 178.187 176.094 -0.029 0.000 1.045 171 V CA 2.264 64.599 62.300 0.058 0.000 1.024 171 V CB -0.619 31.264 31.823 0.100 0.000 0.651 171 V HN 0.319 nan 8.190 nan 0.000 0.449 172 E N 0.357 120.554 120.200 -0.005 0.000 2.338 172 E HA -0.146 4.249 4.350 0.074 0.000 0.197 172 E C 2.263 178.835 176.600 -0.048 0.000 1.007 172 E CA 1.064 57.453 56.400 -0.019 0.000 0.849 172 E CB -0.156 29.545 29.700 0.001 0.000 0.774 172 E HN 0.735 nan 8.360 nan 0.000 0.506 173 S N -0.312 115.337 115.700 -0.086 0.000 2.400 173 S HA -0.147 4.368 4.470 0.074 0.000 0.232 173 S C 1.871 176.399 174.600 -0.121 0.000 1.025 173 S CA 1.268 59.399 58.200 -0.115 0.000 0.993 173 S CB -0.331 62.758 63.200 -0.186 0.000 0.808 173 S HN 0.420 nan 8.310 nan 0.000 0.478 174 G N 0.118 108.836 108.800 -0.136 0.000 2.195 174 G HA2 -0.235 3.769 3.960 0.074 0.000 0.246 174 G HA3 -0.235 3.769 3.960 0.074 0.000 0.246 174 G C -0.055 174.763 174.900 -0.137 0.000 0.984 174 G CA 0.243 45.279 45.100 -0.106 0.000 0.633 174 G HN 0.650 nan 8.290 nan 0.000 0.525 175 Q N 0.066 119.724 119.800 -0.236 0.000 2.466 175 Q HA 0.633 5.017 4.340 0.074 0.000 0.242 175 Q C 1.247 176.998 176.000 -0.414 0.000 1.046 175 Q CA -0.558 55.098 55.803 -0.246 0.000 0.841 175 Q CB 1.132 29.744 28.738 -0.211 0.000 1.193 175 Q HN 0.374 nan 8.270 nan 0.000 0.508 176 L N 1.376 122.493 121.223 -0.176 0.000 2.465 176 L HA -0.031 4.353 4.340 0.074 0.000 0.224 176 L C 1.412 178.438 176.870 0.260 0.000 1.145 176 L CA 0.775 55.632 54.840 0.028 0.000 0.834 176 L CB -0.439 41.711 42.059 0.151 0.000 0.944 176 L HN 0.980 nan 8.230 nan 0.000 0.451 177 G N 1.925 110.797 108.800 0.120 0.000 2.665 177 G HA2 -0.449 3.555 3.960 0.074 0.000 0.326 177 G HA3 -0.449 3.555 3.960 0.074 0.000 0.326 177 G C 0.887 175.798 174.900 0.018 0.000 1.231 177 G CA 0.761 45.943 45.100 0.137 0.000 0.992 177 G HN 0.478 nan 8.290 nan 0.000 0.549 178 I N -1.933 118.543 120.570 -0.155 0.000 3.176 178 I HA 0.287 4.501 4.170 0.074 0.000 0.275 178 I C 1.962 177.879 176.117 -0.332 0.000 1.298 178 I CA 1.458 62.568 61.300 -0.316 0.000 1.445 178 I CB -0.312 37.416 38.000 -0.454 0.000 1.075 178 I HN 0.170 nan 8.210 nan 0.000 0.482 179 F N 1.214 121.233 119.950 0.115 0.000 2.695 179 F HA 0.240 4.812 4.527 0.074 0.000 0.303 179 F C 1.136 176.927 175.800 -0.016 0.000 1.091 179 F CA -0.510 57.526 58.000 0.061 0.000 1.300 179 F CB -0.913 38.190 39.000 0.171 0.000 1.071 179 F HN -0.157 nan 8.300 nan 0.000 0.578 180 T N 2.909 117.534 114.554 0.118 0.000 2.822 180 T HA -0.069 4.326 4.350 0.074 0.000 0.288 180 T C 0.646 175.345 174.700 -0.002 0.000 0.991 180 T CA 0.360 62.489 62.100 0.048 0.000 1.176 180 T CB -0.184 68.698 68.868 0.023 0.000 0.951 180 T HN 0.300 nan 8.240 nan 0.000 0.526 181 N N -0.392 118.300 118.700 -0.014 0.000 2.741 181 N HA -0.174 4.610 4.740 0.074 0.000 0.251 181 N C 0.238 175.700 175.510 -0.080 0.000 1.112 181 N CA 0.871 53.907 53.050 -0.024 0.000 0.750 181 N CB -1.637 36.856 38.487 0.010 0.000 1.119 181 N HN 0.948 nan 8.380 nan 0.000 0.561 182 A N -0.048 122.640 122.820 -0.219 0.000 2.565 182 A HA 0.090 4.455 4.320 0.074 0.000 0.237 182 A C 1.176 178.524 177.584 -0.392 0.000 1.053 182 A CA 0.117 51.849 52.037 -0.507 0.000 0.755 182 A CB 0.048 18.391 19.000 -1.095 0.000 0.980 182 A HN 0.239 nan 8.150 nan 0.000 0.506 183 Y N 2.116 122.196 120.300 -0.366 0.000 2.446 183 Y HA -0.225 4.369 4.550 0.074 0.000 0.287 183 Y C 1.689 177.481 175.900 -0.180 0.000 1.159 183 Y CA 1.903 59.915 58.100 -0.147 0.000 1.297 183 Y CB -1.005 37.468 38.460 0.022 0.000 0.974 183 Y HN 0.849 nan 8.280 nan 0.000 0.557 184 F N -1.838 118.035 119.950 -0.129 0.000 2.776 184 F HA 0.248 4.819 4.527 0.073 0.000 0.300 184 F C 0.437 176.123 175.800 -0.189 0.000 1.116 184 F CA -0.930 56.800 58.000 -0.450 0.000 1.375 184 F CB -1.266 37.144 39.000 -0.984 0.000 1.109 184 F HN -0.284 nan 8.300 nan 0.000 0.585 185 L N 2.276 123.440 121.223 -0.098 0.000 2.534 185 L HA 0.308 4.692 4.340 0.074 0.000 0.271 185 L C 1.421 178.309 176.870 0.030 0.000 1.178 185 L CA 0.834 55.682 54.840 0.014 0.000 0.907 185 L CB -0.083 41.953 42.059 -0.039 0.000 1.164 185 L HN 0.640 nan 8.230 nan 0.000 0.482 186 G N 2.038 110.864 108.800 0.043 0.000 2.141 186 G HA2 -0.016 3.988 3.960 0.074 0.000 0.242 186 G HA3 -0.016 3.988 3.960 0.074 0.000 0.242 186 G C 0.554 175.478 174.900 0.039 0.000 0.982 186 G CA 0.058 45.175 45.100 0.030 0.000 0.662 186 G HN 1.454 nan 8.290 nan 0.000 0.527 187 G N -1.199 107.637 108.800 0.060 0.000 2.758 187 G HA2 0.353 4.357 3.960 0.074 0.000 0.686 187 G HA3 0.353 4.357 3.960 0.074 0.000 0.686 187 G C -0.758 174.233 174.900 0.151 0.000 1.389 187 G CA 0.432 45.584 45.100 0.088 0.000 0.845 187 G HN 2.200 nan 8.290 nan 0.000 0.572 188 H N 0.682 119.811 119.070 0.097 0.000 3.184 188 H HA 0.236 4.837 4.556 0.074 0.000 0.317 188 H C 1.152 176.639 175.328 0.266 0.000 1.065 188 H CA -0.405 55.745 56.048 0.169 0.000 1.462 188 H CB 0.834 30.719 29.762 0.206 0.000 2.037 188 H HN 0.600 nan 8.280 nan 0.000 0.431 189 K N 2.406 123.021 120.400 0.359 0.000 2.362 189 K HA -0.067 4.297 4.320 0.074 0.000 0.202 189 K C 1.542 178.463 176.600 0.535 0.000 1.045 189 K CA 1.237 57.741 56.287 0.362 0.000 0.936 189 K CB 0.282 32.908 32.500 0.210 0.000 0.747 189 K HN 0.443 nan 8.250 nan 0.000 0.467 190 A N 0.260 123.502 122.820 0.704 0.000 2.208 190 A HA -0.016 4.348 4.320 0.074 0.000 0.209 190 A C -0.015 177.622 177.584 0.090 0.000 1.161 190 A CA 0.275 52.550 52.037 0.397 0.000 0.782 190 A CB -0.052 19.089 19.000 0.235 0.000 0.816 190 A HN 0.147 nan 8.150 nan 0.000 0.477 191 Y N -0.275 120.146 120.300 0.201 0.000 2.404 191 Y HA 0.362 4.956 4.550 0.073 0.000 0.344 191 Y C 0.511 176.564 175.900 0.255 0.000 0.970 191 Y CA -0.454 57.739 58.100 0.154 0.000 1.180 191 Y CB 0.544 39.078 38.460 0.122 0.000 1.138 191 Y HN 0.292 nan 8.280 nan 0.000 0.510 192 Y N 1.041 121.414 120.300 0.123 0.000 2.509 192 Y HA 0.168 4.763 4.550 0.075 0.000 0.270 192 Y C 0.771 176.587 175.900 -0.139 0.000 1.103 192 Y CA -0.712 57.338 58.100 -0.085 0.000 1.278 192 Y CB -0.380 37.868 38.460 -0.353 0.000 1.087 192 Y HN 0.319 nan 8.280 nan 0.000 0.542 193 L N 4.424 125.646 121.223 -0.001 0.000 2.540 193 L HA 0.069 4.453 4.340 0.074 0.000 0.276 193 L C -1.917 174.812 176.870 -0.235 0.000 1.212 193 L CA -1.635 53.022 54.840 -0.306 0.000 0.893 193 L CB -0.279 41.667 42.059 -0.188 0.000 1.138 193 L HN -0.096 nan 8.230 nan 0.000 0.491 194 P HA 0.022 nan 4.420 nan 0.000 0.265 194 P C -2.109 175.111 177.300 -0.133 0.000 1.187 194 P CA -1.158 61.842 63.100 -0.166 0.000 0.766 194 P CB 0.025 31.643 31.700 -0.135 0.000 0.820 195 P HA -0.229 nan 4.420 nan 0.000 0.218 195 P C 1.301 178.551 177.300 -0.083 0.000 1.152 195 P CA 1.687 64.738 63.100 -0.081 0.000 0.857 195 P CB 0.049 31.716 31.700 -0.056 0.000 0.787 196 E N -0.874 119.286 120.200 -0.068 0.000 2.051 196 E HA -0.119 4.276 4.350 0.074 0.000 0.192 196 E C 2.036 178.595 176.600 -0.068 0.000 0.991 196 E CA 0.940 57.307 56.400 -0.055 0.000 0.799 196 E CB -1.349 28.335 29.700 -0.026 0.000 0.748 196 E HN 0.032 nan 8.360 nan 0.000 0.449 197 V N 1.774 121.636 119.914 -0.086 0.000 2.490 197 V HA -0.247 3.917 4.120 0.074 0.000 0.250 197 V C 1.569 177.605 176.094 -0.096 0.000 1.061 197 V CA 1.873 64.121 62.300 -0.087 0.000 1.064 197 V CB -0.504 31.230 31.823 -0.149 0.000 0.670 197 V HN 0.238 nan 8.190 nan 0.000 0.461 198 D N -0.056 120.273 120.400 -0.118 0.000 2.117 198 D HA -0.157 4.528 4.640 0.074 0.000 0.197 198 D C 2.026 178.245 176.300 -0.134 0.000 0.987 198 D CA 1.237 55.157 54.000 -0.134 0.000 0.829 198 D CB -0.098 40.603 40.800 -0.164 0.000 0.961 198 D HN 0.361 nan 8.370 nan 0.000 0.460 199 L N 1.058 122.210 121.223 -0.119 0.000 2.027 199 L HA -0.080 4.304 4.340 0.074 0.000 0.206 199 L C 2.225 179.017 176.870 -0.131 0.000 1.074 199 L CA 1.212 55.985 54.840 -0.112 0.000 0.745 199 L CB -0.571 41.436 42.059 -0.086 0.000 0.898 199 L HN -0.037 nan 8.230 nan 0.000 0.433 200 I N -0.274 120.207 120.570 -0.147 0.000 2.127 200 I HA -0.345 3.870 4.170 0.074 0.000 0.241 200 I C 2.600 178.496 176.117 -0.368 0.000 1.075 200 I CA 1.470 62.607 61.300 -0.272 0.000 1.334 200 I CB -0.771 37.110 38.000 -0.199 0.000 1.040 200 I HN 0.350 nan 8.210 nan 0.000 0.405 201 A N 0.206 122.942 122.820 -0.140 0.000 1.933 201 A HA -0.196 4.168 4.320 0.074 0.000 0.218 201 A C 2.381 180.032 177.584 0.110 0.000 1.175 201 A CA 2.434 54.500 52.037 0.048 0.000 0.628 201 A CB -1.091 17.953 19.000 0.072 0.000 0.814 201 A HN 0.431 nan 8.150 nan 0.000 0.444 202 T N 0.346 114.893 114.554 -0.012 0.000 2.737 202 T HA 0.002 4.396 4.350 0.074 0.000 0.265 202 T C 2.263 177.013 174.700 0.084 0.000 1.038 202 T CA 1.520 63.618 62.100 -0.004 0.000 1.144 202 T CB -0.518 68.270 68.868 -0.133 0.000 0.866 202 T HN 0.604 nan 8.240 nan 0.000 0.434 203 A N 1.397 124.215 122.820 -0.003 0.000 1.917 203 A HA -0.229 4.135 4.320 0.074 0.000 0.219 203 A C 1.944 179.625 177.584 0.161 0.000 1.182 203 A CA 1.903 53.961 52.037 0.035 0.000 0.633 203 A CB -1.030 17.945 19.000 -0.042 0.000 0.819 203 A HN 0.743 nan 8.150 nan 0.000 0.448 204 H N -3.695 115.427 119.070 0.087 0.000 2.428 204 H HA -0.113 4.487 4.556 0.073 0.000 0.296 204 H C 1.986 177.207 175.328 -0.178 0.000 1.062 204 H CA 1.248 57.294 56.048 -0.004 0.000 1.350 204 H CB -0.132 29.648 29.762 0.029 0.000 1.403 204 H HN 0.691 nan 8.280 nan 0.000 0.533 205 Y N 1.715 122.019 120.300 0.007 0.000 2.165 205 Y HA -0.227 4.367 4.550 0.074 0.000 0.286 205 Y C 2.015 177.991 175.900 0.126 0.000 1.155 205 Y CA 1.311 59.443 58.100 0.053 0.000 1.164 205 Y CB -0.348 38.222 38.460 0.183 0.000 0.978 205 Y HN 0.054 nan 8.280 nan 0.000 0.513 206 L N -0.240 121.176 121.223 0.321 0.000 2.109 206 L HA -0.129 4.255 4.340 0.074 0.000 0.207 206 L C 2.369 179.300 176.870 0.101 0.000 1.086 206 L CA 1.338 56.307 54.840 0.214 0.000 0.760 206 L CB -0.529 41.647 42.059 0.194 0.000 0.910 206 L HN 0.214 nan 8.230 nan 0.000 0.437 207 E N 0.524 120.763 120.200 0.065 0.000 2.051 207 E HA -0.228 4.167 4.350 0.074 0.000 0.192 207 E C 2.356 178.858 176.600 -0.163 0.000 0.991 207 E CA 1.177 57.563 56.400 -0.024 0.000 0.799 207 E CB -0.198 29.592 29.700 0.149 0.000 0.748 207 E HN 0.483 nan 8.360 nan 0.000 0.449 208 A N 1.367 124.091 122.820 -0.159 0.000 1.986 208 A HA -0.205 4.159 4.320 0.074 0.000 0.220 208 A C 2.197 179.749 177.584 -0.053 0.000 1.171 208 A CA 1.181 53.057 52.037 -0.269 0.000 0.640 208 A CB -0.733 18.058 19.000 -0.348 0.000 0.811 208 A HN 0.158 nan 8.150 nan 0.000 0.451 209 L N -1.519 119.715 121.223 0.019 0.000 2.079 209 L HA -0.234 4.150 4.340 0.074 0.000 0.210 209 L C 2.606 179.427 176.870 -0.081 0.000 1.081 209 L CA 1.610 56.374 54.840 -0.127 0.000 0.752 209 L CB -0.694 41.255 42.059 -0.184 0.000 0.896 209 L HN 0.552 nan 8.230 nan 0.000 0.433 210 H N -1.653 117.319 119.070 -0.164 0.000 2.403 210 H HA -0.124 4.476 4.556 0.074 0.000 0.298 210 H C 2.172 177.385 175.328 -0.192 0.000 1.059 210 H CA 1.319 57.276 56.048 -0.151 0.000 1.363 210 H CB 0.210 29.895 29.762 -0.129 0.000 1.410 210 H HN 0.241 nan 8.280 nan 0.000 0.528 211 M N 1.819 121.299 119.600 -0.200 0.000 2.319 211 M HA -0.138 4.386 4.480 0.074 0.000 0.265 211 M C 2.282 178.483 176.300 -0.164 0.000 1.068 211 M CA 1.270 56.382 55.300 -0.313 0.000 1.118 211 M CB 0.056 32.185 32.600 -0.786 0.000 1.395 211 M HN 0.186 nan 8.290 nan 0.000 0.435 212 Q N -1.031 118.702 119.800 -0.112 0.000 2.170 212 Q HA -0.072 4.312 4.340 0.074 0.000 0.203 212 Q C 1.570 177.645 176.000 0.126 0.000 0.976 212 Q CA 2.114 57.921 55.803 0.008 0.000 0.858 212 Q CB -1.586 27.111 28.738 -0.068 0.000 0.907 212 Q HN 0.375 nan 8.270 nan 0.000 0.433 213 V N 1.220 121.148 119.914 0.023 0.000 2.282 213 V HA -0.323 3.841 4.120 0.074 0.000 0.249 213 V C 2.233 178.333 176.094 0.010 0.000 1.057 213 V CA 2.423 64.725 62.300 0.003 0.000 1.032 213 V CB -0.668 31.121 31.823 -0.056 0.000 0.645 213 V HN 0.411 nan 8.190 nan 0.000 0.447 214 K N 0.142 120.540 120.400 -0.003 0.000 2.097 214 K HA -0.066 4.298 4.320 0.074 0.000 0.205 214 K C 2.326 178.940 176.600 0.022 0.000 1.050 214 K CA 1.364 57.649 56.287 -0.003 0.000 0.938 214 K CB -0.420 32.064 32.500 -0.026 0.000 0.718 214 K HN 0.483 nan 8.250 nan 0.000 0.442 215 A N 1.458 124.315 122.820 0.063 0.000 1.933 215 A HA -0.103 4.261 4.320 0.074 0.000 0.218 215 A C 2.347 179.988 177.584 0.095 0.000 1.175 215 A CA 1.803 53.905 52.037 0.109 0.000 0.628 215 A CB -0.619 18.497 19.000 0.192 0.000 0.814 215 A HN 0.326 nan 8.150 nan 0.000 0.444 216 A N -0.811 122.050 122.820 0.068 0.000 1.930 216 A HA -0.021 4.343 4.320 0.074 0.000 0.217 216 A C 2.423 179.982 177.584 -0.042 0.000 1.175 216 A CA 1.873 53.859 52.037 -0.085 0.000 0.627 216 A CB -0.814 18.076 19.000 -0.184 0.000 0.815 216 A HN 0.422 nan 8.150 nan 0.000 0.443 217 S N -0.124 115.569 115.700 -0.011 0.000 2.359 217 S HA -0.124 4.390 4.470 0.074 0.000 0.224 217 S C 2.338 176.956 174.600 0.030 0.000 1.035 217 S CA 1.335 59.533 58.200 -0.003 0.000 1.018 217 S CB -0.508 62.692 63.200 0.000 0.000 0.876 217 S HN 0.811 nan 8.310 nan 0.000 0.448 218 A N 1.356 124.213 122.820 0.061 0.000 1.892 218 A HA -0.185 4.180 4.320 0.074 0.000 0.218 218 A C 2.154 179.874 177.584 0.227 0.000 1.188 218 A CA 2.043 54.182 52.037 0.169 0.000 0.631 218 A CB -0.712 18.317 19.000 0.049 0.000 0.822 218 A HN 0.547 nan 8.150 nan 0.000 0.447 219 M N -0.483 119.177 119.600 0.099 0.000 2.117 219 M HA -0.130 4.394 4.480 0.074 0.000 0.262 219 M C 2.168 178.389 176.300 -0.130 0.000 1.065 219 M CA 1.713 57.011 55.300 -0.003 0.000 1.114 219 M CB -0.201 32.370 32.600 -0.049 0.000 1.361 219 M HN 0.421 nan 8.290 nan 0.000 0.408 220 A N 0.166 122.932 122.820 -0.090 0.000 2.067 220 A HA -0.079 4.285 4.320 0.074 0.000 0.219 220 A C 1.900 179.402 177.584 -0.137 0.000 1.158 220 A CA 1.157 53.128 52.037 -0.110 0.000 0.661 220 A CB -0.952 18.008 19.000 -0.065 0.000 0.801 220 A HN 0.620 nan 8.150 nan 0.000 0.452 221 I N -0.547 119.951 120.570 -0.120 0.000 2.226 221 I HA -0.258 3.956 4.170 0.074 0.000 0.245 221 I C 2.207 178.158 176.117 -0.277 0.000 1.100 221 I CA 1.267 62.479 61.300 -0.146 0.000 1.374 221 I CB -0.193 37.762 38.000 -0.076 0.000 1.057 221 I HN 0.293 nan 8.210 nan 0.000 0.413 222 L N -0.453 120.505 121.223 -0.441 0.000 2.249 222 L HA 0.095 4.479 4.340 0.074 0.000 0.207 222 L C 2.279 178.650 176.870 -0.832 0.000 1.090 222 L CA 0.941 55.412 54.840 -0.615 0.000 0.802 222 L CB -0.579 41.025 42.059 -0.759 0.000 0.947 222 L HN 0.265 nan 8.230 nan 0.000 0.453 223 G N -1.582 106.796 108.800 -0.703 0.000 3.088 223 G HA2 0.322 4.326 3.960 0.074 0.000 0.217 223 G HA3 0.322 4.326 3.960 0.074 0.000 0.217 223 G C 1.275 176.079 174.900 -0.160 0.000 1.159 223 G CA 0.583 45.262 45.100 -0.702 0.000 0.760 223 G HN 0.438 nan 8.290 nan 0.000 0.550 224 G N 0.219 108.937 108.800 -0.137 0.000 2.320 224 G HA2 -0.235 3.769 3.960 0.074 0.000 0.242 224 G HA3 -0.235 3.769 3.960 0.074 0.000 0.242 224 G C 0.310 175.202 174.900 -0.014 0.000 1.033 224 G CA 1.002 46.086 45.100 -0.027 0.000 0.620 224 G HN 1.422 nan 8.290 nan 0.000 0.517 225 K N -1.152 119.238 120.400 -0.016 0.000 2.870 225 K HA 0.505 4.869 4.320 0.074 0.000 0.290 225 K C -2.044 174.551 176.600 -0.009 0.000 1.070 225 K CA -0.621 55.661 56.287 -0.009 0.000 0.843 225 K CB 0.727 33.236 32.500 0.015 0.000 1.475 225 K HN 0.550 nan 8.250 nan 0.000 0.359 226 N N 1.605 120.285 118.700 -0.033 0.000 2.406 226 N HA 0.410 5.194 4.740 0.074 0.000 0.283 226 N C -2.875 172.585 175.510 -0.085 0.000 1.074 226 N CA -0.880 52.135 53.050 -0.058 0.000 0.916 226 N CB 1.997 40.419 38.487 -0.108 0.000 1.639 226 N HN 0.607 nan 8.380 nan 0.000 0.485 227 P HA 0.373 nan 4.420 nan 0.000 0.273 227 P C -1.125 176.157 177.300 -0.031 0.000 1.250 227 P CA 0.432 63.447 63.100 -0.141 0.000 0.793 227 P CB 0.192 31.701 31.700 -0.319 0.000 1.011 228 H N -2.086 117.030 119.070 0.076 0.000 3.195 228 H HA -0.093 4.510 4.556 0.079 0.000 0.330 228 H C 0.139 175.543 175.328 0.127 0.000 1.015 228 H CA 0.288 56.400 56.048 0.107 0.000 1.043 228 H CB -2.288 27.519 29.762 0.075 0.000 1.581 228 H HN 0.581 nan 8.280 nan 0.000 0.365 229 T N -0.852 113.894 114.554 0.320 0.000 2.748 229 T HA 0.359 4.753 4.350 0.074 0.000 0.304 229 T C 0.713 175.596 174.700 0.305 0.000 1.041 229 T CA -0.480 61.803 62.100 0.304 0.000 1.033 229 T CB 2.050 71.173 68.868 0.426 0.000 0.995 229 T HN 0.587 nan 8.240 nan 0.000 0.536 230 Q N 0.777 120.768 119.800 0.318 0.000 3.662 230 Q HA 0.383 4.767 4.340 0.074 0.000 0.237 230 Q C -0.970 175.200 176.000 0.282 0.000 0.895 230 Q CA -0.541 55.410 55.803 0.246 0.000 0.767 230 Q CB 0.156 28.983 28.738 0.148 0.000 1.469 230 Q HN 0.839 nan 8.270 nan 0.000 0.424 231 F N -2.073 117.914 119.950 0.062 0.000 2.975 231 F HA 0.347 4.919 4.527 0.075 0.000 0.366 231 F C 0.015 175.823 175.800 0.013 0.000 1.071 231 F CA -0.134 57.874 58.000 0.014 0.000 1.102 231 F CB 0.149 39.128 39.000 -0.035 0.000 1.176 231 F HN 0.004 nan 8.300 nan 0.000 0.545 232 T N 1.706 115.879 114.554 -0.636 0.000 2.875 232 T HA 0.736 5.130 4.350 0.074 0.000 0.284 232 T C -0.291 174.264 174.700 -0.241 0.000 0.995 232 T CA -0.065 61.691 62.100 -0.575 0.000 1.060 232 T CB 1.967 70.468 68.868 -0.612 0.000 0.967 232 T HN 0.716 nan 8.240 nan 0.000 0.476 233 V N -0.592 119.210 119.914 -0.188 0.000 3.159 233 V HA 0.745 4.909 4.120 0.074 0.000 0.308 233 V C -0.178 175.822 176.094 -0.158 0.000 1.190 233 V CA -1.403 60.842 62.300 -0.093 0.000 1.037 233 V CB 1.427 33.256 31.823 0.009 0.000 1.060 233 V HN 0.812 nan 8.190 nan 0.000 0.437 234 V N 2.258 122.053 119.914 -0.199 0.000 2.673 234 V HA 0.507 4.671 4.120 0.074 0.000 0.303 234 V C 1.715 177.589 176.094 -0.368 0.000 1.046 234 V CA 1.600 63.631 62.300 -0.449 0.000 1.126 234 V CB -0.003 31.257 31.823 -0.939 0.000 0.934 234 V HN 2.039 nan 8.190 nan 0.000 0.487 235 G N 2.642 111.243 108.800 -0.333 0.000 2.199 235 G HA2 0.086 4.090 3.960 0.074 0.000 0.254 235 G HA3 0.086 4.090 3.960 0.074 0.000 0.254 235 G C 0.721 175.588 174.900 -0.055 0.000 0.982 235 G CA 0.194 45.222 45.100 -0.119 0.000 0.632 235 G HN 2.002 nan 8.290 nan 0.000 0.529 236 G N -1.949 106.792 108.800 -0.098 0.000 2.451 236 G HA2 0.405 4.409 3.960 0.074 0.000 0.083 236 G HA3 0.405 4.409 3.960 0.074 0.000 0.083 236 G C -0.460 174.366 174.900 -0.123 0.000 1.107 236 G CA 0.514 45.561 45.100 -0.089 0.000 1.117 236 G HN 1.387 nan 8.290 nan 0.000 0.454 237 C N -0.109 119.126 119.300 -0.107 0.000 2.971 237 C HA 0.773 5.278 4.460 0.074 0.000 0.310 237 C C 1.608 176.514 174.990 -0.140 0.000 1.285 237 C CA 0.337 59.288 59.018 -0.111 0.000 1.593 237 C CB 1.506 29.247 27.740 0.002 0.000 2.076 237 C HN 1.262 nan 8.230 nan 0.000 0.472 238 S N -0.163 115.488 115.700 -0.081 0.000 2.511 238 S HA 0.016 4.530 4.470 0.074 0.000 0.214 238 S C 0.414 174.922 174.600 -0.154 0.000 0.997 238 S CA 0.411 58.556 58.200 -0.093 0.000 0.908 238 S CB -0.371 62.849 63.200 0.033 0.000 0.803 238 S HN 0.722 nan 8.310 nan 0.000 0.504 239 N N 1.399 120.042 118.700 -0.096 0.000 3.178 239 N HA 0.210 4.995 4.740 0.074 0.000 0.300 239 N C -0.119 175.330 175.510 -0.102 0.000 1.242 239 N CA -0.450 52.571 53.050 -0.048 0.000 1.192 239 N CB -0.743 37.747 38.487 0.004 0.000 1.463 239 N HN 0.363 nan 8.380 nan 0.000 0.539 240 Y N 0.242 120.561 120.300 0.032 0.000 2.256 240 Y HA -0.189 4.406 4.550 0.075 0.000 0.288 240 Y C 2.366 178.267 175.900 0.001 0.000 1.155 240 Y CA 1.158 59.269 58.100 0.018 0.000 1.203 240 Y CB -0.104 38.368 38.460 0.020 0.000 0.980 240 Y HN 0.498 nan 8.280 nan 0.000 0.530 241 Q N 0.032 119.913 119.800 0.135 0.000 2.135 241 Q HA -0.161 4.224 4.340 0.074 0.000 0.204 241 Q C 2.453 178.455 176.000 0.003 0.000 0.981 241 Q CA 1.441 57.279 55.803 0.058 0.000 0.856 241 Q CB -0.557 28.202 28.738 0.035 0.000 0.902 241 Q HN 0.568 nan 8.270 nan 0.000 0.425 242 G N 0.513 109.289 108.800 -0.040 0.000 2.501 242 G HA2 -0.182 3.822 3.960 0.074 0.000 0.220 242 G HA3 -0.182 3.822 3.960 0.074 0.000 0.220 242 G C 1.153 176.002 174.900 -0.084 0.000 1.114 242 G CA 0.418 45.452 45.100 -0.110 0.000 0.757 242 G HN 0.324 nan 8.290 nan 0.000 0.559 243 L N 1.100 122.310 121.223 -0.022 0.000 2.592 243 L HA 0.162 4.546 4.340 0.074 0.000 0.227 243 L C 1.573 178.454 176.870 0.019 0.000 1.127 243 L CA 0.213 55.055 54.840 0.003 0.000 0.884 243 L CB -0.234 41.849 42.059 0.041 0.000 1.065 243 L HN 0.218 nan 8.230 nan 0.000 0.457 244 T N -4.216 110.348 114.554 0.016 0.000 2.902 244 T HA 0.123 4.518 4.350 0.074 0.000 0.280 244 T C 1.073 175.783 174.700 0.016 0.000 0.992 244 T CA -0.690 61.423 62.100 0.022 0.000 1.015 244 T CB 2.064 70.948 68.868 0.026 0.000 1.044 244 T HN -0.023 nan 8.240 nan 0.000 0.520 245 K N 0.528 120.940 120.400 0.020 0.000 2.015 245 K HA -0.229 4.135 4.320 0.074 0.000 0.216 245 K C 1.366 177.979 176.600 0.023 0.000 1.052 245 K CA 2.365 58.665 56.287 0.022 0.000 0.937 245 K CB -0.484 32.028 32.500 0.020 0.000 0.719 245 K HN 0.670 nan 8.250 nan 0.000 0.446 246 D N 0.098 120.509 120.400 0.018 0.000 2.084 246 D HA -0.087 4.598 4.640 0.074 0.000 0.196 246 D C -0.812 175.501 176.300 0.022 0.000 0.985 246 D CA 1.153 55.165 54.000 0.019 0.000 0.826 246 D CB -1.556 39.252 40.800 0.014 0.000 0.978 246 D HN 0.287 nan 8.370 nan 0.000 0.456 247 P HA -0.126 nan 4.420 nan 0.000 0.215 247 P C 1.939 179.258 177.300 0.032 0.000 1.157 247 P CA 0.933 64.036 63.100 0.005 0.000 0.874 247 P CB -0.133 31.550 31.700 -0.028 0.000 0.790 248 L N -1.172 120.068 121.223 0.029 0.000 2.131 248 L HA -0.142 4.243 4.340 0.074 0.000 0.210 248 L C 2.622 179.567 176.870 0.126 0.000 1.092 248 L CA 1.396 56.287 54.840 0.084 0.000 0.759 248 L CB -1.059 41.033 42.059 0.056 0.000 0.903 248 L HN -0.043 nan 8.230 nan 0.000 0.435 249 A N 0.221 123.086 122.820 0.075 0.000 1.898 249 A HA -0.242 4.123 4.320 0.074 0.000 0.216 249 A C 2.074 179.695 177.584 0.061 0.000 1.181 249 A CA 2.011 54.084 52.037 0.059 0.000 0.620 249 A CB -0.627 18.394 19.000 0.035 0.000 0.819 249 A HN 0.416 nan 8.150 nan 0.000 0.442 250 N N -1.396 117.345 118.700 0.067 0.000 2.120 250 N HA -0.199 4.586 4.740 0.074 0.000 0.188 250 N C 1.558 177.126 175.510 0.096 0.000 1.024 250 N CA 1.826 54.914 53.050 0.063 0.000 0.852 250 N CB -0.498 38.022 38.487 0.055 0.000 1.003 250 N HN 0.537 nan 8.380 nan 0.000 0.424 251 Y N 0.467 120.757 120.300 -0.018 0.000 2.145 251 Y HA -0.111 4.482 4.550 0.073 0.000 0.286 251 Y C 2.107 178.002 175.900 -0.008 0.000 1.145 251 Y CA 1.173 59.261 58.100 -0.020 0.000 1.148 251 Y CB -0.743 37.700 38.460 -0.028 0.000 0.981 251 Y HN 0.122 nan 8.280 nan 0.000 0.507 252 L N 0.621 121.844 121.223 -0.001 0.000 1.989 252 L HA -0.134 4.250 4.340 0.074 0.000 0.211 252 L C 2.536 179.352 176.870 -0.089 0.000 1.071 252 L CA 2.269 57.058 54.840 -0.084 0.000 0.749 252 L CB -1.554 40.505 42.059 0.001 0.000 0.890 252 L HN 0.281 nan 8.230 nan 0.000 0.431 253 A N -0.571 122.227 122.820 -0.038 0.000 1.873 253 A HA -0.238 4.126 4.320 0.074 0.000 0.218 253 A C 2.310 179.866 177.584 -0.047 0.000 1.193 253 A CA 2.317 54.335 52.037 -0.031 0.000 0.629 253 A CB -1.071 17.924 19.000 -0.008 0.000 0.826 253 A HN 0.505 nan 8.150 nan 0.000 0.447 254 L N -0.652 120.540 121.223 -0.052 0.000 2.046 254 L HA -0.169 4.215 4.340 0.074 0.000 0.208 254 L C 2.908 179.723 176.870 -0.093 0.000 1.077 254 L CA 1.506 56.313 54.840 -0.055 0.000 0.747 254 L CB -0.423 41.618 42.059 -0.030 0.000 0.896 254 L HN 0.347 nan 8.230 nan 0.000 0.432 255 S N -0.329 115.261 115.700 -0.183 0.000 2.368 255 S HA -0.193 4.322 4.470 0.074 0.000 0.225 255 S C 1.934 176.470 174.600 -0.106 0.000 1.030 255 S CA 1.318 59.399 58.200 -0.198 0.000 0.999 255 S CB -0.099 62.888 63.200 -0.356 0.000 0.844 255 S HN 0.344 nan 8.310 nan 0.000 0.459 256 K N 0.975 121.319 120.400 -0.093 0.000 2.097 256 K HA -0.062 4.302 4.320 0.074 0.000 0.206 256 K C 2.170 178.756 176.600 -0.024 0.000 1.049 256 K CA 1.101 57.354 56.287 -0.057 0.000 0.933 256 K CB -0.090 32.378 32.500 -0.053 0.000 0.717 256 K HN 0.400 nan 8.250 nan 0.000 0.442 257 E N 0.350 120.537 120.200 -0.021 0.000 2.077 257 E HA -0.163 4.231 4.350 0.074 0.000 0.193 257 E C 2.046 178.665 176.600 0.031 0.000 0.989 257 E CA 1.164 57.565 56.400 0.002 0.000 0.800 257 E CB 0.048 29.741 29.700 -0.012 0.000 0.746 257 E HN 0.047 nan 8.360 nan 0.000 0.452 258 V N 0.731 120.654 119.914 0.016 0.000 2.295 258 V HA -0.293 3.871 4.120 0.074 0.000 0.246 258 V C 2.420 178.586 176.094 0.121 0.000 1.049 258 V CA 1.479 63.812 62.300 0.055 0.000 1.024 258 V CB -0.381 31.462 31.823 0.033 0.000 0.648 258 V HN 0.452 nan 8.190 nan 0.000 0.447 259 c N -0.531 118.104 118.600 0.059 0.000 2.422 259 c HA -0.166 4.448 4.570 0.074 0.000 0.279 259 c C 2.817 176.939 174.090 0.054 0.000 1.305 259 c CA 1.344 57.703 56.329 0.050 0.000 1.757 259 c CB -1.003 41.501 42.510 -0.011 0.000 1.962 259 c HN 0.684 nan 8.230 nan 0.000 0.499 260 Q N -0.238 119.596 119.800 0.056 0.000 2.084 260 Q HA -0.235 4.149 4.340 0.074 0.000 0.202 260 Q C 2.036 178.084 176.000 0.081 0.000 0.978 260 Q CA 1.755 57.586 55.803 0.046 0.000 0.844 260 Q CB -0.366 28.397 28.738 0.041 0.000 0.898 260 Q HN 0.667 nan 8.270 nan 0.000 0.426 261 F N 0.157 120.095 119.950 -0.020 0.000 2.186 261 F HA -0.157 4.414 4.527 0.073 0.000 0.299 261 F C 1.844 177.663 175.800 0.032 0.000 1.090 261 F CA 1.016 59.003 58.000 -0.021 0.000 1.307 261 F CB -0.066 38.919 39.000 -0.024 0.000 1.019 261 F HN -0.081 nan 8.300 nan 0.000 0.489 262 V N 0.964 120.997 119.914 0.199 0.000 2.295 262 V HA -0.338 3.826 4.120 0.074 0.000 0.246 262 V C 2.036 178.115 176.094 -0.024 0.000 1.049 262 V CA 2.295 64.695 62.300 0.168 0.000 1.024 262 V CB -0.719 31.226 31.823 0.204 0.000 0.648 262 V HN 0.398 nan 8.190 nan 0.000 0.447 263 N N -0.325 118.342 118.700 -0.054 0.000 2.409 263 N HA -0.082 4.702 4.740 0.074 0.000 0.179 263 N C 1.700 177.132 175.510 -0.130 0.000 1.032 263 N CA 0.872 53.859 53.050 -0.105 0.000 0.898 263 N CB 0.009 38.444 38.487 -0.085 0.000 0.971 263 N HN 0.620 nan 8.380 nan 0.000 0.441 264 E N -0.725 119.381 120.200 -0.156 0.000 2.340 264 E HA 0.104 4.498 4.350 0.074 0.000 0.194 264 E C 1.031 177.456 176.600 -0.292 0.000 0.996 264 E CA 0.269 56.560 56.400 -0.182 0.000 0.869 264 E CB 0.457 30.069 29.700 -0.148 0.000 0.835 264 E HN 0.274 nan 8.360 nan 0.000 0.493 265 C N -0.915 118.112 119.300 -0.455 0.000 2.726 265 C HA 0.090 4.594 4.460 0.074 0.000 0.380 265 C C 2.097 176.978 174.990 -0.182 0.000 1.691 265 C CA -0.447 58.208 59.018 -0.604 0.000 2.388 265 C CB -0.880 26.014 27.740 -1.410 0.000 2.227 265 C HN 0.417 nan 8.230 nan 0.000 0.647 266 Y N 3.064 123.167 120.300 -0.329 0.000 2.014 266 Y HA -0.190 4.404 4.550 0.073 0.000 0.272 266 Y C 2.197 177.866 175.900 -0.386 0.000 1.164 266 Y CA 1.799 59.743 58.100 -0.259 0.000 1.114 266 Y CB -0.939 37.432 38.460 -0.147 0.000 0.961 266 Y HN 0.174 nan 8.280 nan 0.000 0.489 267 I N 0.745 121.116 120.570 -0.332 0.000 2.142 267 I HA -0.210 4.004 4.170 0.074 0.000 0.240 267 I C -0.306 175.653 176.117 -0.264 0.000 1.078 267 I CA 1.473 62.520 61.300 -0.421 0.000 1.343 267 I CB -2.948 34.843 38.000 -0.348 0.000 1.046 267 I HN 0.163 nan 8.210 nan 0.000 0.405 268 P HA -0.132 nan 4.420 nan 0.000 0.215 268 P C 1.252 178.533 177.300 -0.032 0.000 1.153 268 P CA 1.514 64.564 63.100 -0.082 0.000 0.853 268 P CB 0.021 31.698 31.700 -0.038 0.000 0.788 269 D N -0.907 119.499 120.400 0.011 0.000 2.097 269 D HA -0.129 4.555 4.640 0.074 0.000 0.195 269 D C 1.885 178.178 176.300 -0.012 0.000 0.989 269 D CA 0.884 54.948 54.000 0.107 0.000 0.827 269 D CB -0.917 40.067 40.800 0.307 0.000 0.966 269 D HN -0.004 nan 8.370 nan 0.000 0.456 270 L N 0.758 121.808 121.223 -0.288 0.000 2.042 270 L HA -0.138 4.246 4.340 0.074 0.000 0.210 270 L C 2.119 178.856 176.870 -0.223 0.000 1.076 270 L CA 1.492 56.081 54.840 -0.418 0.000 0.749 270 L CB -0.664 40.990 42.059 -0.675 0.000 0.893 270 L HN 0.051 nan 8.230 nan 0.000 0.432 271 L N -1.135 119.978 121.223 -0.183 0.000 2.109 271 L HA -0.104 4.280 4.340 0.074 0.000 0.207 271 L C 2.618 179.458 176.870 -0.051 0.000 1.086 271 L CA 0.930 55.691 54.840 -0.130 0.000 0.760 271 L CB -0.799 41.179 42.059 -0.134 0.000 0.910 271 L HN 0.382 nan 8.230 nan 0.000 0.437 272 A N -0.001 122.830 122.820 0.017 0.000 1.845 272 A HA -0.179 4.185 4.320 0.074 0.000 0.215 272 A C 2.315 180.059 177.584 0.268 0.000 1.195 272 A CA 1.902 54.028 52.037 0.149 0.000 0.616 272 A CB -0.974 18.148 19.000 0.204 0.000 0.832 272 A HN 0.146 nan 8.150 nan 0.000 0.443 273 V N 0.050 120.066 119.914 0.170 0.000 2.250 273 V HA -0.358 3.806 4.120 0.074 0.000 0.250 273 V C 3.080 179.248 176.094 0.124 0.000 1.060 273 V CA 2.406 64.782 62.300 0.127 0.000 1.030 273 V CB -1.397 30.314 31.823 -0.188 0.000 0.643 273 V HN 0.660 nan 8.190 nan 0.000 0.445 274 A N 0.250 123.039 122.820 -0.052 0.000 1.940 274 A HA -0.132 4.232 4.320 0.074 0.000 0.219 274 A C 2.406 180.024 177.584 0.057 0.000 1.176 274 A CA 2.052 54.060 52.037 -0.048 0.000 0.631 274 A CB -1.235 17.698 19.000 -0.110 0.000 0.814 274 A HN 0.589 nan 8.150 nan 0.000 0.446 275 G N -1.675 107.135 108.800 0.017 0.000 2.432 275 G HA2 -0.121 3.883 3.960 0.074 0.000 0.219 275 G HA3 -0.121 3.883 3.960 0.074 0.000 0.219 275 G C 1.253 176.075 174.900 -0.130 0.000 1.135 275 G CA 1.024 46.063 45.100 -0.101 0.000 0.767 275 G HN 0.474 nan 8.290 nan 0.000 0.550 276 F N -1.297 118.715 119.950 0.104 0.000 2.569 276 F HA 0.277 4.848 4.527 0.073 0.000 0.295 276 F C 1.099 176.938 175.800 0.065 0.000 1.115 276 F CA 0.178 58.222 58.000 0.072 0.000 1.450 276 F CB 0.227 39.263 39.000 0.060 0.000 1.107 276 F HN 0.065 nan 8.300 nan 0.000 0.563 277 Y N -0.220 120.282 120.300 0.337 0.000 2.756 277 Y HA 0.218 4.813 4.550 0.075 0.000 0.300 277 Y C 1.699 177.805 175.900 0.344 0.000 1.113 277 Y CA -0.795 57.535 58.100 0.383 0.000 1.291 277 Y CB -0.428 38.121 38.460 0.149 0.000 1.175 277 Y HN -0.088 nan 8.280 nan 0.000 0.534 278 K N 1.093 121.678 120.400 0.308 0.000 2.173 278 K HA -0.249 4.115 4.320 0.074 0.000 0.207 278 K C 1.358 178.100 176.600 0.237 0.000 1.046 278 K CA 2.104 58.514 56.287 0.205 0.000 0.929 278 K CB -0.020 32.536 32.500 0.093 0.000 0.720 278 K HN 0.553 nan 8.250 nan 0.000 0.453 279 D N -0.484 120.095 120.400 0.298 0.000 2.182 279 D HA -0.218 4.467 4.640 0.074 0.000 0.201 279 D C 1.374 177.778 176.300 0.173 0.000 0.986 279 D CA 1.073 55.206 54.000 0.222 0.000 0.847 279 D CB -1.001 39.939 40.800 0.232 0.000 0.942 279 D HN 0.324 nan 8.370 nan 0.000 0.467 280 W N 1.584 123.040 121.300 0.261 0.000 2.721 280 W HA 0.251 4.954 4.660 0.073 0.000 0.245 280 W C 2.469 179.086 176.519 0.163 0.000 1.276 280 W CA 0.928 58.421 57.345 0.246 0.000 1.342 280 W CB -0.376 29.301 29.460 0.362 0.000 1.135 280 W HN 0.138 nan 8.180 nan 0.000 0.654 281 G N -0.228 108.721 108.800 0.249 0.000 2.625 281 G HA2 -0.018 3.986 3.960 0.074 0.000 0.214 281 G HA3 -0.018 3.986 3.960 0.074 0.000 0.214 281 G C 1.438 176.401 174.900 0.106 0.000 1.132 281 G CA 0.842 46.032 45.100 0.151 0.000 0.782 281 G HN 0.358 nan 8.290 nan 0.000 0.538 282 G N -0.235 108.602 108.800 0.062 0.000 3.735 282 G HA2 0.484 4.489 3.960 0.074 0.000 0.283 282 G HA3 0.484 4.489 3.960 0.074 0.000 0.283 282 G C -0.035 174.845 174.900 -0.033 0.000 1.007 282 G CA -0.359 44.753 45.100 0.021 0.000 0.821 282 G HN 0.309 nan 8.290 nan 0.000 0.505 283 I N -0.383 120.159 120.570 -0.047 0.000 2.545 283 I HA 0.542 4.757 4.170 0.074 0.000 0.292 283 I C 0.980 177.133 176.117 0.060 0.000 1.040 283 I CA -0.645 60.581 61.300 -0.125 0.000 1.068 283 I CB 2.235 39.902 38.000 -0.556 0.000 1.251 283 I HN 0.137 nan 8.210 nan 0.000 0.424 284 G N 3.658 112.510 108.800 0.088 0.000 2.160 284 G HA2 -0.163 3.842 3.960 0.074 0.000 0.244 284 G HA3 -0.163 3.842 3.960 0.074 0.000 0.244 284 G C 0.374 175.391 174.900 0.195 0.000 1.022 284 G CA -0.054 45.157 45.100 0.186 0.000 0.741 284 G HN 1.082 nan 8.290 nan 0.000 0.508 285 G N -0.450 108.450 108.800 0.167 0.000 2.467 285 G HA2 0.746 4.750 3.960 0.074 0.000 0.257 285 G HA3 0.746 4.750 3.960 0.074 0.000 0.257 285 G C 0.433 175.435 174.900 0.169 0.000 1.227 285 G CA 1.031 46.252 45.100 0.202 0.000 0.835 285 G HN 1.422 nan 8.290 nan 0.000 0.556 286 T N -2.218 112.448 114.554 0.187 0.000 2.693 286 T HA 0.663 5.057 4.350 0.074 0.000 0.278 286 T C 0.704 175.368 174.700 -0.060 0.000 0.994 286 T CA -0.120 62.017 62.100 0.062 0.000 1.033 286 T CB 1.781 70.696 68.868 0.077 0.000 1.342 286 T HN 0.275 nan 8.240 nan 0.000 0.538 287 S N -0.074 115.486 115.700 -0.232 0.000 2.631 287 S HA 0.327 4.841 4.470 0.074 0.000 0.246 287 S C -0.081 174.259 174.600 -0.433 0.000 1.068 287 S CA -0.381 57.652 58.200 -0.278 0.000 0.995 287 S CB 0.121 63.219 63.200 -0.169 0.000 0.944 287 S HN 0.721 nan 8.310 nan 0.000 0.529 288 N N 1.140 119.499 118.700 -0.568 0.000 2.321 288 N HA 0.520 5.304 4.740 0.074 0.000 0.299 288 N C -1.629 173.465 175.510 -0.693 0.000 1.048 288 N CA -0.200 52.578 53.050 -0.453 0.000 0.836 288 N CB 1.200 39.568 38.487 -0.199 0.000 1.269 288 N HN 0.154 nan 8.380 nan 0.000 0.486 289 Y N 0.456 120.731 120.300 -0.041 0.000 2.462 289 Y HA 0.580 5.174 4.550 0.073 0.000 0.346 289 Y C -0.390 175.400 175.900 -0.183 0.000 0.976 289 Y CA -1.112 56.952 58.100 -0.061 0.000 1.044 289 Y CB 1.981 40.463 38.460 0.038 0.000 1.230 289 Y HN 0.345 nan 8.280 nan 0.000 0.455 290 L N 2.550 123.686 121.223 -0.145 0.000 2.408 290 L HA 1.012 5.396 4.340 0.074 0.000 0.268 290 L C -1.309 175.357 176.870 -0.340 0.000 0.986 290 L CA -0.597 54.025 54.840 -0.362 0.000 0.820 290 L CB 1.775 43.399 42.059 -0.725 0.000 1.303 290 L HN 0.714 nan 8.230 nan 0.000 0.411 291 A N 3.376 126.038 122.820 -0.264 0.000 2.475 291 A HA 0.698 5.063 4.320 0.074 0.000 0.301 291 A C -0.772 176.783 177.584 -0.047 0.000 1.059 291 A CA -0.409 51.507 52.037 -0.202 0.000 0.710 291 A CB 0.872 19.839 19.000 -0.055 0.000 1.288 291 A HN 0.625 nan 8.150 nan 0.000 0.408 292 F N 1.412 121.361 119.950 -0.002 0.000 2.727 292 F HA 0.423 4.990 4.527 0.066 0.000 0.302 292 F C 1.606 177.467 175.800 0.102 0.000 1.097 292 F CA 0.063 58.094 58.000 0.052 0.000 1.330 292 F CB -0.390 38.644 39.000 0.057 0.000 1.084 292 F HN 1.158 nan 8.300 nan 0.000 0.578 293 G N 1.195 110.129 108.800 0.223 0.000 2.785 293 G HA2 -0.028 3.976 3.960 0.074 0.000 0.685 293 G HA3 -0.028 3.976 3.960 0.074 0.000 0.685 293 G C -0.810 174.139 174.900 0.081 0.000 1.480 293 G CA -0.534 44.633 45.100 0.113 0.000 0.915 293 G HN 0.241 nan 8.290 nan 0.000 0.576 294 E N -0.806 119.379 120.200 -0.026 0.000 2.449 294 E HA 0.737 5.131 4.350 0.074 0.000 0.278 294 E C 0.040 176.398 176.600 -0.404 0.000 0.992 294 E CA -0.817 55.388 56.400 -0.326 0.000 0.807 294 E CB 0.582 29.909 29.700 -0.622 0.000 1.350 294 E HN 1.443 nan 8.360 nan 0.000 0.462 295 F N -0.899 118.885 119.950 -0.277 0.000 2.905 295 F HA -0.104 4.469 4.527 0.077 0.000 0.311 295 F C 0.081 175.721 175.800 -0.266 0.000 1.005 295 F CA 0.560 58.310 58.000 -0.416 0.000 1.029 295 F CB -2.001 36.614 39.000 -0.642 0.000 1.151 295 F HN 0.406 nan 8.300 nan 0.000 0.805 296 A N 0.297 123.036 122.820 -0.135 0.000 2.340 296 A HA 0.627 4.991 4.320 0.074 0.000 0.268 296 A C 1.358 178.911 177.584 -0.052 0.000 1.100 296 A CA 0.154 52.122 52.037 -0.114 0.000 0.803 296 A CB 0.537 19.431 19.000 -0.176 0.000 1.043 296 A HN 0.728 nan 8.150 nan 0.000 0.488 297 T N -1.633 112.910 114.554 -0.018 0.000 3.067 297 T HA 0.058 4.453 4.350 0.074 0.000 0.261 297 T C 0.136 174.835 174.700 -0.002 0.000 1.110 297 T CA 1.131 63.231 62.100 0.001 0.000 1.113 297 T CB -0.027 68.858 68.868 0.029 0.000 0.917 297 T HN 0.549 nan 8.240 nan 0.000 0.499 298 D N 0.988 121.384 120.400 -0.006 0.000 2.440 298 D HA 0.250 4.934 4.640 0.074 0.000 0.252 298 D C -1.114 175.193 176.300 0.011 0.000 1.180 298 D CA -0.450 53.551 54.000 0.002 0.000 0.894 298 D CB 1.120 41.924 40.800 0.005 0.000 1.111 298 D HN -0.034 nan 8.370 nan 0.000 0.544 299 D N 1.704 122.110 120.400 0.010 0.000 2.738 299 D HA 0.017 4.701 4.640 0.074 0.000 0.246 299 D C 1.353 177.644 176.300 -0.016 0.000 1.270 299 D CA 0.116 54.126 54.000 0.017 0.000 0.833 299 D CB 0.583 41.388 40.800 0.008 0.000 1.040 299 D HN 0.352 nan 8.370 nan 0.000 0.487 300 S N -0.954 114.740 115.700 -0.009 0.000 2.496 300 S HA 0.025 4.539 4.470 0.074 0.000 0.224 300 S C 0.941 175.525 174.600 -0.027 0.000 0.996 300 S CA -0.121 58.069 58.200 -0.018 0.000 0.927 300 S CB 0.170 63.366 63.200 -0.006 0.000 0.774 300 S HN 0.175 nan 8.310 nan 0.000 0.524 301 S N -0.622 115.064 115.700 -0.025 0.000 2.565 301 S HA 0.564 5.078 4.470 0.074 0.000 0.269 301 S C -2.951 171.625 174.600 -0.040 0.000 1.153 301 S CA -1.161 57.017 58.200 -0.037 0.000 0.835 301 S CB 1.243 64.432 63.200 -0.018 0.000 1.122 301 S HN -0.081 nan 8.310 nan 0.000 0.462 302 P HA -0.128 nan 4.420 nan 0.000 0.215 302 P C 1.716 179.002 177.300 -0.025 0.000 1.157 302 P CA 1.934 64.969 63.100 -0.107 0.000 0.874 302 P CB -0.156 31.446 31.700 -0.164 0.000 0.790 303 E N 0.451 120.644 120.200 -0.011 0.000 2.033 303 E HA -0.269 4.125 4.350 0.074 0.000 0.199 303 E C 2.009 178.625 176.600 0.025 0.000 1.011 303 E CA 1.583 57.991 56.400 0.014 0.000 0.815 303 E CB -1.129 28.581 29.700 0.016 0.000 0.755 303 E HN 0.145 nan 8.360 nan 0.000 0.451 304 K N -0.561 119.852 120.400 0.022 0.000 2.103 304 K HA -0.159 4.206 4.320 0.074 0.000 0.207 304 K C 2.254 178.874 176.600 0.032 0.000 1.048 304 K CA 1.936 58.237 56.287 0.022 0.000 0.930 304 K CB -0.959 31.551 32.500 0.016 0.000 0.716 304 K HN 0.669 nan 8.250 nan 0.000 0.444 305 H N 0.852 119.892 119.070 -0.052 0.000 2.321 305 H HA -0.000 4.602 4.556 0.077 0.000 0.300 305 H C 2.064 177.375 175.328 -0.029 0.000 1.087 305 H CA 1.711 57.724 56.048 -0.058 0.000 1.319 305 H CB -0.186 29.515 29.762 -0.102 0.000 1.379 305 H HN 0.017 nan 8.280 nan 0.000 0.501 306 L N -0.324 120.940 121.223 0.068 0.000 2.127 306 L HA -0.179 4.205 4.340 0.074 0.000 0.211 306 L C 2.642 179.506 176.870 -0.009 0.000 1.089 306 L CA 1.150 56.014 54.840 0.039 0.000 0.757 306 L CB -0.443 41.656 42.059 0.065 0.000 0.899 306 L HN 0.498 nan 8.230 nan 0.000 0.434 307 A N -1.116 121.699 122.820 -0.009 0.000 2.030 307 A HA -0.060 4.304 4.320 0.074 0.000 0.215 307 A C 2.089 179.664 177.584 -0.014 0.000 1.164 307 A CA 1.317 53.354 52.037 -0.000 0.000 0.697 307 A CB -0.300 18.707 19.000 0.012 0.000 0.827 307 A HN 0.443 nan 8.150 nan 0.000 0.457 308 T N -3.525 111.001 114.554 -0.046 0.000 3.040 308 T HA 0.239 4.633 4.350 0.074 0.000 0.266 308 T C 0.420 175.087 174.700 -0.056 0.000 1.005 308 T CA 0.298 62.379 62.100 -0.032 0.000 0.906 308 T CB -0.245 68.613 68.868 -0.016 0.000 1.082 308 T HN 0.045 nan 8.240 nan 0.000 0.531 309 S N 2.559 118.175 115.700 -0.139 0.000 2.544 309 S HA 0.064 4.578 4.470 0.074 0.000 0.290 309 S C 1.243 175.883 174.600 0.067 0.000 1.276 309 S CA -0.253 57.869 58.200 -0.129 0.000 1.075 309 S CB 0.806 63.872 63.200 -0.223 0.000 0.849 309 S HN 0.526 nan 8.310 nan 0.000 0.494 310 Q N 1.351 121.250 119.800 0.166 0.000 2.230 310 Q HA 0.016 4.400 4.340 0.074 0.000 0.202 310 Q C -0.388 175.946 176.000 0.558 0.000 0.963 310 Q CA 0.790 56.779 55.803 0.309 0.000 0.866 310 Q CB 0.071 29.019 28.738 0.350 0.000 0.931 310 Q HN 0.581 nan 8.270 nan 0.000 0.452 311 F N 2.682 122.794 119.950 0.270 0.000 2.377 311 F HA 0.265 4.835 4.527 0.073 0.000 0.360 311 F C -1.911 173.921 175.800 0.052 0.000 1.147 311 F CA -3.788 54.336 58.000 0.206 0.000 1.170 311 F CB 0.132 39.335 39.000 0.339 0.000 1.339 311 F HN -0.051 nan 8.300 nan 0.000 0.552 312 P HA 0.078 nan 4.420 nan 0.000 0.272 312 P C -0.145 177.178 177.300 0.039 0.000 1.223 312 P CA -0.134 63.003 63.100 0.062 0.000 0.784 312 P CB 1.047 32.760 31.700 0.022 0.000 0.923 313 S N 0.552 116.276 115.700 0.040 0.000 2.632 313 S HA 0.792 5.307 4.470 0.074 0.000 0.267 313 S C 0.403 175.024 174.600 0.035 0.000 1.276 313 S CA 0.100 58.336 58.200 0.060 0.000 0.998 313 S CB 0.683 63.946 63.200 0.105 0.000 0.953 313 S HN 0.897 nan 8.310 nan 0.000 0.547 314 G N -0.699 108.114 108.800 0.022 0.000 2.315 314 G HA2 0.454 4.459 3.960 0.074 0.000 0.294 314 G HA3 0.454 4.459 3.960 0.074 0.000 0.294 314 G C -1.976 172.897 174.900 -0.045 0.000 1.300 314 G CA -0.346 44.757 45.100 0.006 0.000 0.843 314 G HN 1.262 nan 8.290 nan 0.000 0.527 315 V N 0.576 120.472 119.914 -0.030 0.000 2.569 315 V HA 0.589 4.754 4.120 0.074 0.000 0.301 315 V C -0.381 175.719 176.094 0.009 0.000 1.044 315 V CA -0.454 61.802 62.300 -0.073 0.000 0.874 315 V CB 1.467 33.227 31.823 -0.104 0.000 1.002 315 V HN 0.672 nan 8.190 nan 0.000 0.424 316 I N 3.388 123.984 120.570 0.043 0.000 2.441 316 I HA 0.594 4.809 4.170 0.074 0.000 0.295 316 I C 0.003 176.157 176.117 0.060 0.000 0.994 316 I CA -0.094 61.260 61.300 0.090 0.000 1.144 316 I CB 2.379 40.482 38.000 0.171 0.000 1.314 316 I HN 0.546 nan 8.210 nan 0.000 0.445 317 T N 3.392 117.968 114.554 0.037 0.000 2.863 317 T HA 0.440 4.834 4.350 0.074 0.000 0.285 317 T C 0.502 175.189 174.700 -0.022 0.000 1.009 317 T CA -0.188 61.915 62.100 0.004 0.000 0.989 317 T CB 1.680 70.567 68.868 0.032 0.000 1.004 317 T HN 0.989 nan 8.240 nan 0.000 0.455 318 G N 3.071 111.835 108.800 -0.059 0.000 2.390 318 G HA2 -0.361 3.644 3.960 0.074 0.000 0.299 318 G HA3 -0.361 3.644 3.960 0.074 0.000 0.299 318 G C 0.509 175.345 174.900 -0.106 0.000 1.002 318 G CA 0.665 45.717 45.100 -0.079 0.000 0.979 318 G HN 0.939 nan 8.290 nan 0.000 0.513 319 R N -1.752 118.667 120.500 -0.134 0.000 3.722 319 R HA -0.228 4.156 4.340 0.074 0.000 0.284 319 R C 0.187 176.423 176.300 -0.107 0.000 1.165 319 R CA 1.163 57.141 56.100 -0.204 0.000 0.779 319 R CB -1.416 28.575 30.300 -0.515 0.000 1.179 319 R HN 0.497 nan 8.270 nan 0.000 0.491 320 D N 1.089 121.462 120.400 -0.045 0.000 2.483 320 D HA 0.111 4.796 4.640 0.074 0.000 0.220 320 D C 1.215 177.516 176.300 0.002 0.000 1.173 320 D CA -0.176 53.814 54.000 -0.017 0.000 0.964 320 D CB 0.317 41.115 40.800 -0.004 0.000 1.046 320 D HN 0.260 nan 8.370 nan 0.000 0.517 321 L N 1.917 123.142 121.223 0.004 0.000 2.353 321 L HA 0.002 4.386 4.340 0.074 0.000 0.220 321 L C 2.136 179.031 176.870 0.041 0.000 1.133 321 L CA 0.845 55.706 54.840 0.034 0.000 0.798 321 L CB -0.152 41.954 42.059 0.077 0.000 0.922 321 L HN 0.377 nan 8.230 nan 0.000 0.445 322 G N 0.049 108.866 108.800 0.029 0.000 2.920 322 G HA2 -0.100 3.905 3.960 0.074 0.000 0.208 322 G HA3 -0.100 3.905 3.960 0.074 0.000 0.208 322 G C 0.751 175.663 174.900 0.021 0.000 1.159 322 G CA -0.007 45.107 45.100 0.024 0.000 0.784 322 G HN 0.236 nan 8.290 nan 0.000 0.535 323 K N 0.609 121.024 120.400 0.025 0.000 2.832 323 K HA 0.345 4.710 4.320 0.074 0.000 0.243 323 K C -1.299 175.321 176.600 0.034 0.000 1.117 323 K CA -0.424 55.880 56.287 0.028 0.000 1.068 323 K CB 1.412 33.928 32.500 0.027 0.000 1.286 323 K HN -0.112 nan 8.250 nan 0.000 0.553 324 V N 3.918 123.851 119.914 0.033 0.000 2.389 324 V HA 0.148 4.313 4.120 0.074 0.000 0.264 324 V C 0.169 176.288 176.094 0.041 0.000 1.049 324 V CA -0.435 61.886 62.300 0.035 0.000 0.932 324 V CB 0.769 32.608 31.823 0.027 0.000 1.011 324 V HN 0.633 nan 8.190 nan 0.000 0.475 325 D N 3.182 123.614 120.400 0.053 0.000 2.354 325 D HA 0.225 4.909 4.640 0.074 0.000 0.247 325 D C 0.177 176.521 176.300 0.073 0.000 1.138 325 D CA -0.348 53.695 54.000 0.071 0.000 0.958 325 D CB 0.637 41.500 40.800 0.104 0.000 1.144 325 D HN 0.414 nan 8.370 nan 0.000 0.458 326 N N -0.406 118.347 118.700 0.088 0.000 2.482 326 N HA 0.074 4.858 4.740 0.074 0.000 0.260 326 N C -0.354 175.242 175.510 0.144 0.000 1.236 326 N CA -0.247 52.862 53.050 0.099 0.000 0.938 326 N CB 0.656 39.200 38.487 0.094 0.000 1.128 326 N HN 0.079 nan 8.380 nan 0.000 0.448 327 V N 1.293 121.294 119.914 0.146 0.000 2.508 327 V HA -0.019 4.145 4.120 0.074 0.000 0.281 327 V C 0.485 176.742 176.094 0.271 0.000 1.041 327 V CA -0.168 62.256 62.300 0.207 0.000 1.016 327 V CB 0.707 32.661 31.823 0.217 0.000 0.984 327 V HN 0.540 nan 8.190 nan 0.000 0.478 328 D N 4.625 125.279 120.400 0.423 0.000 2.412 328 D HA 0.254 4.939 4.640 0.074 0.000 0.224 328 D C 0.800 177.342 176.300 0.403 0.000 1.093 328 D CA -0.230 53.968 54.000 0.330 0.000 0.850 328 D CB 1.373 42.313 40.800 0.233 0.000 1.046 328 D HN 0.433 nan 8.370 nan 0.000 0.507 329 L N 2.795 124.218 121.223 0.334 0.000 2.376 329 L HA 0.061 4.446 4.340 0.074 0.000 0.219 329 L C 2.316 179.480 176.870 0.490 0.000 1.133 329 L CA 0.746 55.848 54.840 0.437 0.000 0.816 329 L CB 0.070 42.345 42.059 0.360 0.000 0.933 329 L HN 0.463 nan 8.230 nan 0.000 0.449 330 G N -0.422 108.557 108.800 0.297 0.000 2.534 330 G HA2 -0.097 3.907 3.960 0.074 0.000 0.217 330 G HA3 -0.097 3.907 3.960 0.074 0.000 0.217 330 G C 1.499 176.511 174.900 0.186 0.000 1.128 330 G CA 0.645 45.835 45.100 0.150 0.000 0.784 330 G HN 0.439 nan 8.290 nan 0.000 0.542 331 A N -0.220 122.714 122.820 0.190 0.000 2.275 331 A HA 0.496 4.860 4.320 0.074 0.000 0.212 331 A C 0.796 178.459 177.584 0.131 0.000 1.201 331 A CA -0.318 51.737 52.037 0.030 0.000 0.843 331 A CB -0.011 18.801 19.000 -0.314 0.000 0.873 331 A HN 0.299 nan 8.150 nan 0.000 0.492 332 I N 1.103 121.878 120.570 0.342 0.000 2.395 332 I HA 0.390 4.604 4.170 0.074 0.000 0.289 332 I C -0.232 175.990 176.117 0.175 0.000 1.023 332 I CA -0.389 61.105 61.300 0.324 0.000 1.350 332 I CB 0.670 38.903 38.000 0.388 0.000 1.409 332 I HN 0.496 nan 8.210 nan 0.000 0.507 333 Y N 3.166 123.461 120.300 -0.008 0.000 2.655 333 Y HA 0.670 5.263 4.550 0.072 0.000 0.336 333 Y C -1.314 174.474 175.900 -0.187 0.000 1.154 333 Y CA -1.349 56.671 58.100 -0.133 0.000 1.055 333 Y CB 1.027 39.452 38.460 -0.059 0.000 1.295 333 Y HN 0.405 nan 8.280 nan 0.000 0.465 334 E N 1.343 121.541 120.200 -0.004 0.000 2.199 334 E HA 0.331 4.725 4.350 0.074 0.000 0.269 334 E C -1.569 175.062 176.600 0.053 0.000 0.899 334 E CA -1.046 55.293 56.400 -0.102 0.000 0.772 334 E CB 1.892 31.477 29.700 -0.192 0.000 1.155 334 E HN 0.510 nan 8.360 nan 0.000 0.408 335 D N 1.131 121.546 120.400 0.025 0.000 2.217 335 D HA 0.233 4.917 4.640 0.074 0.000 0.248 335 D C 0.350 176.654 176.300 0.006 0.000 1.008 335 D CA -0.376 53.660 54.000 0.059 0.000 0.914 335 D CB 2.122 42.981 40.800 0.100 0.000 1.182 335 D HN 0.265 nan 8.370 nan 0.000 0.451 336 V N -0.788 119.134 119.914 0.015 0.000 3.252 336 V HA 0.196 4.361 4.120 0.074 0.000 0.320 336 V C 1.685 177.799 176.094 0.033 0.000 1.459 336 V CA -0.334 61.995 62.300 0.049 0.000 1.095 336 V CB 0.176 32.050 31.823 0.085 0.000 0.997 336 V HN 0.417 nan 8.190 nan 0.000 0.469 337 K N 1.042 121.417 120.400 -0.042 0.000 2.077 337 K HA -0.192 4.172 4.320 0.074 0.000 0.213 337 K C 1.135 177.490 176.600 -0.408 0.000 1.051 337 K CA 2.629 58.783 56.287 -0.223 0.000 0.929 337 K CB -0.265 32.054 32.500 -0.301 0.000 0.715 337 K HN 0.641 nan 8.250 nan 0.000 0.451 338 Y N 0.256 120.457 120.300 -0.165 0.000 2.658 338 Y HA 0.285 4.878 4.550 0.071 0.000 0.276 338 Y C -0.244 175.361 175.900 -0.491 0.000 1.167 338 Y CA -0.649 57.255 58.100 -0.328 0.000 1.230 338 Y CB 0.785 39.071 38.460 -0.289 0.000 1.144 338 Y HN -0.085 nan 8.280 nan 0.000 0.529 339 S N -1.448 114.156 115.700 -0.160 0.000 2.648 339 S HA 0.261 4.775 4.470 0.074 0.000 0.305 339 S C -0.637 173.757 174.600 -0.342 0.000 1.094 339 S CA -0.860 57.158 58.200 -0.303 0.000 0.983 339 S CB 1.040 64.291 63.200 0.085 0.000 1.101 339 S HN 0.263 nan 8.310 nan 0.000 0.514 340 W N 2.537 123.472 121.300 -0.608 0.000 1.303 340 W HA 0.324 5.020 4.660 0.061 0.000 0.478 340 W C -0.997 174.900 176.519 -1.036 0.000 0.604 340 W CA -0.511 56.258 57.345 -0.959 0.000 2.319 340 W CB -1.459 27.037 29.460 -1.606 0.000 1.443 340 W HN 0.560 nan 8.180 nan 0.000 0.249 341 Y N 0.055 120.304 120.300 -0.086 0.000 2.662 341 Y HA 0.617 5.200 4.550 0.055 0.000 0.335 341 Y C 0.528 176.380 175.900 -0.080 0.000 1.066 341 Y CA -1.836 56.236 58.100 -0.046 0.000 1.116 341 Y CB 0.241 38.699 38.460 -0.003 0.000 1.308 341 Y HN -0.037 nan 8.280 nan 0.000 0.502 342 A N 2.263 125.167 122.820 0.140 0.000 2.386 342 A HA 0.452 4.816 4.320 0.074 0.000 0.248 342 A C -2.301 175.304 177.584 0.035 0.000 1.082 342 A CA -1.247 50.816 52.037 0.043 0.000 0.789 342 A CB -0.771 18.258 19.000 0.047 0.000 1.025 342 A HN 0.472 nan 8.150 nan 0.000 0.490 343 P HA 0.241 nan 4.420 nan 0.000 0.268 343 P C 0.726 178.032 177.300 0.010 0.000 1.208 343 P CA 1.300 64.407 63.100 0.013 0.000 0.777 343 P CB 0.585 32.288 31.700 0.004 0.000 0.875 344 G N 0.952 109.753 108.800 0.002 0.000 2.157 344 G HA2 -0.171 3.833 3.960 0.074 0.000 0.239 344 G HA3 -0.171 3.833 3.960 0.074 0.000 0.239 344 G C 0.807 175.702 174.900 -0.009 0.000 0.982 344 G CA 0.052 45.148 45.100 -0.006 0.000 0.650 344 G HN 0.866 nan 8.290 nan 0.000 0.527 345 G N -0.634 108.163 108.800 -0.005 0.000 3.126 345 G HA2 0.387 4.391 3.960 0.074 0.000 0.224 345 G HA3 0.387 4.391 3.960 0.074 0.000 0.224 345 G C 0.156 175.041 174.900 -0.024 0.000 1.142 345 G CA 0.532 45.622 45.100 -0.016 0.000 0.759 345 G HN 0.402 nan 8.290 nan 0.000 0.550 346 D N 0.157 120.546 120.400 -0.019 0.000 2.362 346 D HA 0.410 5.094 4.640 0.074 0.000 0.242 346 D C 1.376 177.654 176.300 -0.037 0.000 1.132 346 D CA 0.970 54.963 54.000 -0.011 0.000 0.907 346 D CB 1.169 41.959 40.800 -0.017 0.000 1.195 346 D HN 0.200 nan 8.370 nan 0.000 0.429 347 G N 1.407 110.199 108.800 -0.012 0.000 2.249 347 G HA2 -0.268 3.736 3.960 0.074 0.000 0.273 347 G HA3 -0.268 3.736 3.960 0.074 0.000 0.273 347 G C 0.005 174.826 174.900 -0.131 0.000 1.036 347 G CA 0.133 45.097 45.100 -0.225 0.000 0.824 347 G HN 0.318 nan 8.290 nan 0.000 0.504 348 K N 0.730 121.126 120.400 -0.006 0.000 2.276 348 K HA 0.210 4.575 4.320 0.074 0.000 0.285 348 K C 0.564 177.168 176.600 0.008 0.000 1.062 348 K CA -0.661 55.617 56.287 -0.013 0.000 0.918 348 K CB 0.759 33.233 32.500 -0.044 0.000 1.055 348 K HN 0.523 nan 8.250 nan 0.000 0.477 349 H N 4.400 123.423 119.070 -0.079 0.000 2.815 349 H HA 0.006 4.610 4.556 0.080 0.000 0.350 349 H C -1.621 173.519 175.328 -0.313 0.000 1.080 349 H CA -1.082 54.863 56.048 -0.172 0.000 1.433 349 H CB 1.210 30.896 29.762 -0.127 0.000 1.432 349 H HN 0.219 nan 8.280 nan 0.000 0.592 350 P HA -0.160 nan 4.420 nan 0.000 0.219 350 P C 0.787 177.804 177.300 -0.472 0.000 1.146 350 P CA 1.131 63.657 63.100 -0.957 0.000 0.808 350 P CB -0.081 30.465 31.700 -1.925 0.000 0.779 351 Y N 0.058 120.237 120.300 -0.201 0.000 2.403 351 Y HA -0.114 4.480 4.550 0.073 0.000 0.291 351 Y C 1.312 177.232 175.900 0.034 0.000 1.143 351 Y CA 0.766 58.913 58.100 0.078 0.000 1.257 351 Y CB -0.846 37.755 38.460 0.236 0.000 0.984 351 Y HN 0.074 nan 8.280 nan 0.000 0.550 352 D N -0.983 119.508 120.400 0.152 0.000 2.462 352 D HA 0.149 4.833 4.640 0.074 0.000 0.221 352 D C 0.995 177.300 176.300 0.009 0.000 1.173 352 D CA 0.112 54.157 54.000 0.075 0.000 0.831 352 D CB -0.035 40.804 40.800 0.065 0.000 1.001 352 D HN 0.142 nan 8.370 nan 0.000 0.499 353 G N 0.639 109.419 108.800 -0.034 0.000 2.391 353 G HA2 0.268 4.272 3.960 0.074 0.000 0.234 353 G HA3 0.268 4.272 3.960 0.074 0.000 0.234 353 G C 0.082 174.967 174.900 -0.026 0.000 1.284 353 G CA 0.152 45.212 45.100 -0.067 0.000 0.873 353 G HN 0.039 nan 8.290 nan 0.000 0.549 354 V N 1.274 121.160 119.914 -0.046 0.000 2.760 354 V HA 0.581 4.745 4.120 0.074 0.000 0.309 354 V C -0.158 175.900 176.094 -0.062 0.000 1.077 354 V CA -0.716 61.569 62.300 -0.025 0.000 0.910 354 V CB 2.465 34.276 31.823 -0.019 0.000 1.008 354 V HN 0.832 nan 8.190 nan 0.000 0.424 355 T N 2.521 117.076 114.554 0.002 0.000 3.068 355 T HA 0.332 4.726 4.350 0.074 0.000 0.364 355 T C -1.072 173.718 174.700 0.150 0.000 1.161 355 T CA -0.269 61.845 62.100 0.022 0.000 1.155 355 T CB 0.520 69.465 68.868 0.127 0.000 1.060 355 T HN 0.729 nan 8.240 nan 0.000 0.513 356 D N 4.358 124.871 120.400 0.189 0.000 2.404 356 D HA 0.307 4.992 4.640 0.074 0.000 0.267 356 D C -2.444 174.015 176.300 0.265 0.000 1.194 356 D CA -2.069 52.044 54.000 0.188 0.000 0.910 356 D CB 1.425 42.293 40.800 0.114 0.000 1.090 356 D HN 0.144 nan 8.370 nan 0.000 0.511 357 P HA 0.156 nan 4.420 nan 0.000 0.271 357 P C -0.633 176.679 177.300 0.021 0.000 1.216 357 P CA -0.196 62.912 63.100 0.013 0.000 0.771 357 P CB 0.737 32.208 31.700 -0.381 0.000 0.864 358 K N 3.572 123.938 120.400 -0.057 0.000 2.690 358 K HA 0.213 4.577 4.320 0.074 0.000 0.243 358 K C -1.404 175.092 176.600 -0.174 0.000 0.982 358 K CA -0.738 55.504 56.287 -0.075 0.000 0.955 358 K CB 0.668 33.111 32.500 -0.095 0.000 1.185 358 K HN 0.293 nan 8.250 nan 0.000 0.467 359 Y N 2.640 122.767 120.300 -0.288 0.000 2.336 359 Y HA 0.089 4.680 4.550 0.070 0.000 0.331 359 Y C 1.152 176.808 175.900 -0.407 0.000 1.211 359 Y CA 1.007 58.738 58.100 -0.616 0.000 1.346 359 Y CB 1.272 39.437 38.460 -0.492 0.000 1.271 359 Y HN 0.749 nan 8.280 nan 0.000 0.538 360 T N 0.849 114.764 114.554 -1.064 0.000 3.478 360 T HA 0.340 4.734 4.350 0.074 0.000 0.223 360 T C -0.575 173.771 174.700 -0.590 0.000 0.958 360 T CA 0.192 61.982 62.100 -0.517 0.000 1.324 360 T CB 0.155 68.925 68.868 -0.163 0.000 1.262 360 T HN 0.611 nan 8.240 nan 0.000 0.379 361 K N 0.142 120.178 120.400 -0.608 0.000 2.587 361 K HA 0.591 4.955 4.320 0.074 0.000 0.276 361 K C -1.679 174.868 176.600 -0.088 0.000 0.956 361 K CA -1.063 55.065 56.287 -0.264 0.000 0.857 361 K CB 1.262 33.729 32.500 -0.055 0.000 1.431 361 K HN 0.211 nan 8.250 nan 0.000 0.420 362 L N 2.919 124.198 121.223 0.093 0.000 2.578 362 L HA 0.057 4.442 4.340 0.074 0.000 0.279 362 L C -0.398 176.554 176.870 0.136 0.000 1.227 362 L CA 1.577 56.538 54.840 0.202 0.000 0.900 362 L CB -0.595 41.569 42.059 0.176 0.000 1.144 362 L HN 0.810 nan 8.230 nan 0.000 0.496 363 D N 1.561 122.055 120.400 0.156 0.000 2.837 363 D HA -0.226 4.458 4.640 0.074 0.000 0.230 363 D C -0.226 176.038 176.300 -0.061 0.000 1.152 363 D CA 1.074 55.065 54.000 -0.015 0.000 0.736 363 D CB -1.182 39.572 40.800 -0.077 0.000 1.084 363 D HN 0.691 nan 8.370 nan 0.000 0.429 364 D N 0.545 120.972 120.400 0.045 0.000 2.344 364 D HA 0.039 4.723 4.640 0.074 0.000 0.253 364 D C 1.268 177.573 176.300 0.008 0.000 1.255 364 D CA -0.247 53.775 54.000 0.036 0.000 0.894 364 D CB 0.704 41.581 40.800 0.128 0.000 1.067 364 D HN -0.175 nan 8.370 nan 0.000 0.492 365 K N 2.645 122.992 120.400 -0.089 0.000 2.442 365 K HA -0.103 4.261 4.320 0.074 0.000 0.199 365 K C 0.571 177.278 176.600 0.178 0.000 1.044 365 K CA 0.700 56.931 56.287 -0.094 0.000 0.941 365 K CB 0.248 32.661 32.500 -0.144 0.000 0.759 365 K HN 0.517 nan 8.250 nan 0.000 0.472 366 D N -0.762 119.695 120.400 0.095 0.000 2.301 366 D HA -0.011 4.673 4.640 0.074 0.000 0.206 366 D C 0.086 176.182 176.300 -0.340 0.000 0.979 366 D CA 0.695 54.662 54.000 -0.055 0.000 0.874 366 D CB 0.348 41.011 40.800 -0.229 0.000 0.968 366 D HN 0.212 nan 8.370 nan 0.000 0.510 367 H N -0.169 118.900 119.070 -0.002 0.000 3.172 367 H HA 0.118 4.718 4.556 0.073 0.000 0.322 367 H C -0.663 174.250 175.328 -0.692 0.000 1.003 367 H CA -0.368 55.467 56.048 -0.355 0.000 1.466 367 H CB 0.613 30.186 29.762 -0.314 0.000 1.673 367 H HN 0.103 nan 8.280 nan 0.000 0.512 368 Y N 0.749 120.520 120.300 -0.881 0.000 2.672 368 Y HA 0.533 5.130 4.550 0.079 0.000 0.252 368 Y C -0.139 174.987 175.900 -1.290 0.000 1.132 368 Y CA -0.601 56.918 58.100 -0.969 0.000 1.228 368 Y CB 0.857 39.126 38.460 -0.319 0.000 1.310 368 Y HN 0.290 nan 8.280 nan 0.000 0.549 369 S N -0.730 113.948 115.700 -1.702 0.000 2.537 369 S HA 0.255 4.769 4.470 0.074 0.000 0.270 369 S C -1.017 173.281 174.600 -0.504 0.000 1.142 369 S CA -0.715 56.978 58.200 -0.846 0.000 0.870 369 S CB 0.350 63.295 63.200 -0.425 0.000 1.112 369 S HN 0.417 nan 8.310 nan 0.000 0.466 370 W N 2.701 124.104 121.300 0.172 0.000 2.905 370 W HA 0.281 4.997 4.660 0.093 0.000 0.251 370 W C 0.936 177.622 176.519 0.279 0.000 1.305 370 W CA -0.322 57.182 57.345 0.266 0.000 1.465 370 W CB 0.195 29.900 29.460 0.408 0.000 1.122 370 W HN 0.309 nan 8.180 nan 0.000 0.659 371 M N 1.614 121.416 119.600 0.336 0.000 2.217 371 M HA 0.110 4.634 4.480 0.074 0.000 0.354 371 M C 0.604 177.020 176.300 0.194 0.000 1.225 371 M CA 0.322 55.761 55.300 0.232 0.000 1.137 371 M CB 0.742 33.413 32.600 0.118 0.000 1.576 371 M HN -0.188 nan 8.290 nan 0.000 0.461 372 K N 1.470 121.960 120.400 0.150 0.000 2.156 372 K HA 0.425 4.789 4.320 0.074 0.000 0.242 372 K C -0.155 176.407 176.600 -0.063 0.000 1.033 372 K CA -0.377 55.917 56.287 0.012 0.000 0.878 372 K CB 0.418 32.852 32.500 -0.111 0.000 1.057 372 K HN 0.751 nan 8.250 nan 0.000 0.505 373 A N 2.629 125.392 122.820 -0.095 0.000 2.316 373 A HA 0.366 4.731 4.320 0.074 0.000 0.324 373 A C -2.448 174.986 177.584 -0.250 0.000 1.375 373 A CA -1.777 50.180 52.037 -0.135 0.000 0.882 373 A CB 0.246 19.205 19.000 -0.068 0.000 1.152 373 A HN 0.296 nan 8.150 nan 0.000 0.512 374 P HA 0.465 nan 4.420 nan 0.000 0.280 374 P C -0.661 176.268 177.300 -0.618 0.000 1.244 374 P CA -0.210 62.412 63.100 -0.796 0.000 0.784 374 P CB 0.935 31.661 31.700 -1.624 0.000 0.913 375 R N 2.203 122.356 120.500 -0.578 0.000 2.795 375 R HA 0.406 4.790 4.340 0.074 0.000 0.275 375 R C -1.364 174.851 176.300 -0.141 0.000 0.981 375 R CA -0.831 55.090 56.100 -0.297 0.000 0.917 375 R CB 1.581 31.592 30.300 -0.482 0.000 1.202 375 R HN 0.497 nan 8.270 nan 0.000 0.469 376 Y N 2.873 123.208 120.300 0.058 0.000 2.575 376 Y HA 0.179 4.771 4.550 0.071 0.000 0.326 376 Y C -0.158 175.804 175.900 0.103 0.000 0.979 376 Y CA -0.446 57.730 58.100 0.126 0.000 1.286 376 Y CB 0.442 38.995 38.460 0.156 0.000 1.093 376 Y HN 0.628 nan 8.280 nan 0.000 0.501 377 K N 4.000 124.361 120.400 -0.065 0.000 3.150 377 K HA -0.242 4.122 4.320 0.074 0.000 0.267 377 K C 0.901 177.580 176.600 0.133 0.000 1.028 377 K CA 0.805 57.121 56.287 0.048 0.000 0.753 377 K CB -2.026 30.421 32.500 -0.089 0.000 1.288 377 K HN 1.264 nan 8.250 nan 0.000 0.473 378 G N -0.142 108.781 108.800 0.205 0.000 2.184 378 G HA2 -0.364 3.640 3.960 0.074 0.000 0.264 378 G HA3 -0.364 3.640 3.960 0.074 0.000 0.264 378 G C -0.062 174.898 174.900 0.100 0.000 0.975 378 G CA 0.953 46.158 45.100 0.175 0.000 0.642 378 G HN 0.401 nan 8.290 nan 0.000 0.536 379 K N 0.734 121.199 120.400 0.108 0.000 2.206 379 K HA 0.689 5.053 4.320 0.074 0.000 0.264 379 K C 0.514 177.196 176.600 0.137 0.000 0.967 379 K CA -0.034 56.320 56.287 0.111 0.000 0.844 379 K CB 1.766 34.344 32.500 0.130 0.000 1.099 379 K HN 0.435 nan 8.250 nan 0.000 0.441 380 A N 4.181 127.056 122.820 0.093 0.000 2.425 380 A HA 0.370 4.734 4.320 0.074 0.000 0.249 380 A C -0.234 177.411 177.584 0.101 0.000 1.084 380 A CA 0.005 52.115 52.037 0.122 0.000 0.781 380 A CB 0.239 19.273 19.000 0.056 0.000 1.019 380 A HN 0.593 nan 8.150 nan 0.000 0.490 381 M N 1.855 121.553 119.600 0.162 0.000 2.326 381 M HA 0.298 4.822 4.480 0.074 0.000 0.306 381 M C -0.291 175.997 176.300 -0.021 0.000 1.054 381 M CA -0.242 55.032 55.300 -0.043 0.000 0.922 381 M CB 1.745 34.168 32.600 -0.295 0.000 1.632 381 M HN 0.949 nan 8.290 nan 0.000 0.436 382 E N 2.817 122.973 120.200 -0.073 0.000 2.289 382 E HA 0.498 4.892 4.350 0.074 0.000 0.278 382 E C -0.993 175.648 176.600 0.068 0.000 1.032 382 E CA -0.592 55.863 56.400 0.092 0.000 0.854 382 E CB 1.179 30.984 29.700 0.175 0.000 1.046 382 E HN 0.542 nan 8.360 nan 0.000 0.409 383 V N 1.234 121.202 119.914 0.089 0.000 3.103 383 V HA 0.997 5.161 4.120 0.074 0.000 0.318 383 V C 0.427 176.582 176.094 0.100 0.000 1.114 383 V CA 0.213 62.510 62.300 -0.005 0.000 1.020 383 V CB 0.958 32.663 31.823 -0.196 0.000 1.085 383 V HN 1.034 nan 8.190 nan 0.000 0.446 384 G N 1.639 110.471 108.800 0.053 0.000 2.409 384 G HA2 -0.009 3.995 3.960 0.074 0.000 0.421 384 G HA3 -0.009 3.995 3.960 0.074 0.000 0.421 384 G C -2.456 172.482 174.900 0.064 0.000 1.259 384 G CA -0.042 45.102 45.100 0.075 0.000 1.011 384 G HN 0.662 nan 8.290 nan 0.000 0.497 385 P HA -0.040 nan 4.420 nan 0.000 0.216 385 P C 2.297 179.563 177.300 -0.056 0.000 1.153 385 P CA 1.531 64.658 63.100 0.045 0.000 0.858 385 P CB 0.068 31.754 31.700 -0.023 0.000 0.789 386 L N -0.358 120.802 121.223 -0.105 0.000 2.012 386 L HA -0.145 4.239 4.340 0.074 0.000 0.210 386 L C 2.235 178.954 176.870 -0.252 0.000 1.073 386 L CA 2.120 56.816 54.840 -0.240 0.000 0.748 386 L CB -1.630 40.339 42.059 -0.151 0.000 0.891 386 L HN -0.117 nan 8.230 nan 0.000 0.431 387 A N -0.555 122.250 122.820 -0.025 0.000 1.865 387 A HA -0.245 4.120 4.320 0.074 0.000 0.217 387 A C 2.444 179.979 177.584 -0.081 0.000 1.191 387 A CA 1.934 53.988 52.037 0.029 0.000 0.623 387 A CB -0.584 18.509 19.000 0.154 0.000 0.826 387 A HN 0.480 nan 8.150 nan 0.000 0.444 388 R N -1.112 119.336 120.500 -0.088 0.000 2.083 388 R HA -0.107 4.277 4.340 0.074 0.000 0.237 388 R C 2.379 178.431 176.300 -0.414 0.000 1.137 388 R CA 1.891 57.889 56.100 -0.171 0.000 0.951 388 R CB -0.839 29.439 30.300 -0.037 0.000 0.851 388 R HN 0.568 nan 8.270 nan 0.000 0.434 389 T N 0.932 115.263 114.554 -0.372 0.000 2.652 389 T HA -0.156 4.238 4.350 0.074 0.000 0.267 389 T C 1.512 176.019 174.700 -0.321 0.000 1.039 389 T CA 1.485 63.347 62.100 -0.397 0.000 1.153 389 T CB -0.326 68.370 68.868 -0.288 0.000 0.863 389 T HN 0.059 nan 8.240 nan 0.000 0.428 390 F N 0.925 120.692 119.950 -0.305 0.000 2.126 390 F HA 0.017 4.587 4.527 0.073 0.000 0.299 390 F C 2.203 177.915 175.800 -0.146 0.000 1.096 390 F CA 0.288 58.129 58.000 -0.265 0.000 1.255 390 F CB -0.824 37.878 39.000 -0.496 0.000 0.997 390 F HN 0.153 nan 8.300 nan 0.000 0.479 391 I N -0.700 119.869 120.570 -0.000 0.000 2.252 391 I HA -0.275 3.939 4.170 0.074 0.000 0.245 391 I C 2.562 178.624 176.117 -0.092 0.000 1.102 391 I CA 1.201 62.482 61.300 -0.032 0.000 1.385 391 I CB -0.705 37.262 38.000 -0.055 0.000 1.064 391 I HN 0.066 nan 8.210 nan 0.000 0.414 392 A N -0.053 122.607 122.820 -0.266 0.000 1.898 392 A HA -0.262 4.103 4.320 0.074 0.000 0.216 392 A C 2.276 179.794 177.584 -0.110 0.000 1.181 392 A CA 1.312 53.147 52.037 -0.336 0.000 0.620 392 A CB -1.011 17.385 19.000 -1.007 0.000 0.819 392 A HN 0.454 nan 8.150 nan 0.000 0.442 393 Y N 0.681 120.892 120.300 -0.148 0.000 2.081 393 Y HA -0.224 4.370 4.550 0.073 0.000 0.280 393 Y C 2.732 178.633 175.900 0.002 0.000 1.163 393 Y CA 1.651 59.739 58.100 -0.019 0.000 1.135 393 Y CB -0.561 37.905 38.460 0.010 0.000 0.970 393 Y HN 0.307 nan 8.280 nan 0.000 0.498 394 A N -0.300 122.584 122.820 0.107 0.000 1.969 394 A HA -0.162 4.202 4.320 0.074 0.000 0.218 394 A C 2.104 179.663 177.584 -0.042 0.000 1.169 394 A CA 1.713 53.773 52.037 0.037 0.000 0.635 394 A CB -0.492 18.561 19.000 0.088 0.000 0.810 394 A HN 0.509 nan 8.150 nan 0.000 0.445 395 K N -1.446 118.928 120.400 -0.043 0.000 2.459 395 K HA 0.175 4.539 4.320 0.074 0.000 0.193 395 K C 0.951 177.512 176.600 -0.065 0.000 1.030 395 K CA 0.463 56.725 56.287 -0.042 0.000 1.026 395 K CB -0.082 32.403 32.500 -0.025 0.000 0.809 395 K HN 0.650 nan 8.250 nan 0.000 0.504 396 G N 2.031 110.759 108.800 -0.120 0.000 2.160 396 G HA2 -0.271 3.733 3.960 0.074 0.000 0.244 396 G HA3 -0.271 3.733 3.960 0.074 0.000 0.244 396 G C -0.170 174.698 174.900 -0.054 0.000 1.022 396 G CA -0.161 44.858 45.100 -0.134 0.000 0.741 396 G HN 0.295 nan 8.290 nan 0.000 0.508 397 Q N 0.049 119.844 119.800 -0.009 0.000 2.239 397 Q HA 0.112 4.496 4.340 0.074 0.000 0.286 397 Q C -0.809 175.246 176.000 0.093 0.000 1.102 397 Q CA -0.717 55.130 55.803 0.074 0.000 0.936 397 Q CB 0.890 29.705 28.738 0.127 0.000 1.127 397 Q HN 0.271 nan 8.270 nan 0.000 0.380 398 P HA -0.148 nan 4.420 nan 0.000 0.216 398 P C 0.398 177.707 177.300 0.014 0.000 1.150 398 P CA 1.100 64.212 63.100 0.020 0.000 0.837 398 P CB 0.358 32.063 31.700 0.008 0.000 0.786 399 D N -1.371 119.041 120.400 0.021 0.000 2.097 399 D HA -0.092 4.592 4.640 0.074 0.000 0.197 399 D C 1.880 178.086 176.300 -0.157 0.000 0.984 399 D CA 1.112 55.054 54.000 -0.096 0.000 0.826 399 D CB -0.747 39.953 40.800 -0.168 0.000 0.973 399 D HN 0.152 nan 8.370 nan 0.000 0.460 400 F N 1.327 121.231 119.950 -0.076 0.000 2.134 400 F HA -0.150 4.421 4.527 0.073 0.000 0.299 400 F C 2.441 178.272 175.800 0.052 0.000 1.097 400 F CA 0.969 58.936 58.000 -0.055 0.000 1.264 400 F CB -0.297 38.660 39.000 -0.071 0.000 1.001 400 F HN -0.153 nan 8.300 nan 0.000 0.479 401 K N 1.132 121.654 120.400 0.204 0.000 2.032 401 K HA -0.246 4.118 4.320 0.074 0.000 0.209 401 K C 2.056 178.724 176.600 0.115 0.000 1.048 401 K CA 1.834 58.197 56.287 0.127 0.000 0.927 401 K CB -0.300 32.156 32.500 -0.074 0.000 0.712 401 K HN 0.209 nan 8.250 nan 0.000 0.441 402 K N -0.327 120.089 120.400 0.026 0.000 2.002 402 K HA -0.103 4.261 4.320 0.074 0.000 0.209 402 K C 1.733 178.316 176.600 -0.029 0.000 1.048 402 K CA 1.753 58.032 56.287 -0.013 0.000 0.930 402 K CB -0.162 32.309 32.500 -0.049 0.000 0.714 402 K HN 0.028 nan 8.250 nan 0.000 0.438 403 V N 0.934 120.805 119.914 -0.073 0.000 2.358 403 V HA -0.191 3.973 4.120 0.074 0.000 0.246 403 V C 2.422 178.457 176.094 -0.099 0.000 1.047 403 V CA 1.411 63.636 62.300 -0.125 0.000 1.035 403 V CB -0.198 31.490 31.823 -0.225 0.000 0.658 403 V HN 0.198 nan 8.190 nan 0.000 0.452 404 V N 0.584 120.472 119.914 -0.044 0.000 2.255 404 V HA -0.294 3.870 4.120 0.074 0.000 0.247 404 V C 2.321 178.372 176.094 -0.071 0.000 1.051 404 V CA 2.415 64.662 62.300 -0.088 0.000 1.018 404 V CB -0.740 31.009 31.823 -0.123 0.000 0.641 404 V HN 0.559 nan 8.190 nan 0.000 0.445 405 D N -0.956 119.464 120.400 0.032 0.000 2.218 405 D HA -0.180 4.505 4.640 0.074 0.000 0.204 405 D C 1.962 178.245 176.300 -0.027 0.000 0.976 405 D CA 1.172 55.186 54.000 0.022 0.000 0.853 405 D CB -0.205 40.642 40.800 0.079 0.000 0.939 405 D HN 0.352 nan 8.370 nan 0.000 0.481 406 M N 0.147 119.719 119.600 -0.047 0.000 2.067 406 M HA -0.144 4.380 4.480 0.074 0.000 0.260 406 M C 2.091 178.339 176.300 -0.087 0.000 1.069 406 M CA 1.125 56.384 55.300 -0.070 0.000 1.117 406 M CB -0.196 32.351 32.600 -0.089 0.000 1.334 406 M HN -0.173 nan 8.290 nan 0.000 0.407 407 V N -0.034 119.814 119.914 -0.109 0.000 2.358 407 V HA -0.272 3.893 4.120 0.074 0.000 0.246 407 V C 2.326 178.355 176.094 -0.108 0.000 1.047 407 V CA 1.681 63.905 62.300 -0.126 0.000 1.035 407 V CB -0.688 31.038 31.823 -0.162 0.000 0.658 407 V HN 0.498 nan 8.190 nan 0.000 0.452 408 L N 0.264 121.425 121.223 -0.102 0.000 2.043 408 L HA -0.165 4.219 4.340 0.074 0.000 0.212 408 L C 2.551 179.385 176.870 -0.060 0.000 1.075 408 L CA 1.962 56.752 54.840 -0.083 0.000 0.752 408 L CB -1.042 40.972 42.059 -0.076 0.000 0.891 408 L HN 0.495 nan 8.230 nan 0.000 0.432 409 G N -0.489 108.279 108.800 -0.054 0.000 2.403 409 G HA2 -0.254 3.750 3.960 0.074 0.000 0.216 409 G HA3 -0.254 3.750 3.960 0.074 0.000 0.216 409 G C 1.642 176.510 174.900 -0.053 0.000 1.154 409 G CA 0.682 45.755 45.100 -0.044 0.000 0.784 409 G HN 0.205 nan 8.290 nan 0.000 0.538 410 K N 0.326 120.686 120.400 -0.066 0.000 2.057 410 K HA 0.121 4.485 4.320 0.074 0.000 0.206 410 K C 2.178 178.733 176.600 -0.075 0.000 1.050 410 K CA 0.828 57.071 56.287 -0.073 0.000 0.935 410 K CB -0.397 32.052 32.500 -0.084 0.000 0.715 410 K HN 0.310 nan 8.250 nan 0.000 0.439 411 L N 0.688 121.865 121.223 -0.077 0.000 2.599 411 L HA 0.118 4.502 4.340 0.074 0.000 0.230 411 L C 0.027 176.864 176.870 -0.055 0.000 1.141 411 L CA 0.010 54.808 54.840 -0.070 0.000 0.877 411 L CB -0.240 41.778 42.059 -0.068 0.000 1.009 411 L HN 0.051 nan 8.230 nan 0.000 0.447 412 S N 0.301 115.971 115.700 -0.050 0.000 3.447 412 S HA -0.114 4.400 4.470 0.074 0.000 0.371 412 S C -0.027 174.556 174.600 -0.028 0.000 0.951 412 S CA 0.683 58.861 58.200 -0.037 0.000 1.269 412 S CB -1.870 61.308 63.200 -0.036 0.000 0.919 412 S HN 0.418 nan 8.310 nan 0.000 0.516 413 V N -2.364 117.532 119.914 -0.030 0.000 3.040 413 V HA 0.947 5.112 4.120 0.074 0.000 0.312 413 V C -2.470 173.612 176.094 -0.019 0.000 1.115 413 V CA -2.632 59.657 62.300 -0.018 0.000 0.998 413 V CB 2.084 33.900 31.823 -0.013 0.000 1.042 413 V HN 0.075 nan 8.190 nan 0.000 0.433 414 P HA 0.293 nan 4.420 nan 0.000 0.274 414 P C 0.890 178.185 177.300 -0.009 0.000 1.231 414 P CA 0.389 63.490 63.100 0.003 0.000 0.790 414 P CB 1.339 33.053 31.700 0.023 0.000 0.951 415 A N 2.631 125.440 122.820 -0.019 0.000 1.954 415 A HA -0.261 4.103 4.320 0.074 0.000 0.222 415 A C 1.978 179.571 177.584 0.014 0.000 1.199 415 A CA 3.008 55.014 52.037 -0.053 0.000 0.657 415 A CB -2.214 16.770 19.000 -0.026 0.000 0.823 415 A HN 0.708 nan 8.150 nan 0.000 0.463 416 T N -2.725 111.876 114.554 0.079 0.000 3.051 416 T HA 0.257 4.651 4.350 0.074 0.000 0.269 416 T C 1.520 176.322 174.700 0.168 0.000 1.127 416 T CA 1.207 63.417 62.100 0.183 0.000 1.107 416 T CB -0.335 68.637 68.868 0.174 0.000 0.898 416 T HN 0.689 nan 8.240 nan 0.000 0.517 417 A N 0.752 123.619 122.820 0.079 0.000 2.235 417 A HA 0.431 4.795 4.320 0.074 0.000 0.208 417 A C 2.110 179.723 177.584 0.050 0.000 1.172 417 A CA 0.149 52.229 52.037 0.073 0.000 0.786 417 A CB -0.683 18.343 19.000 0.042 0.000 0.804 417 A HN 0.571 nan 8.150 nan 0.000 0.479 418 L N -0.626 120.594 121.223 -0.005 0.000 2.395 418 L HA -0.021 4.363 4.340 0.074 0.000 0.218 418 L C 0.541 177.424 176.870 0.021 0.000 1.130 418 L CA 0.234 55.010 54.840 -0.107 0.000 0.826 418 L CB -0.330 41.509 42.059 -0.366 0.000 0.941 418 L HN 0.405 nan 8.230 nan 0.000 0.451 419 H N 1.083 120.345 119.070 0.319 0.000 3.195 419 H HA 0.245 4.844 4.556 0.073 0.000 0.241 419 H C 0.114 175.563 175.328 0.201 0.000 1.823 419 H CA 0.263 56.505 56.048 0.324 0.000 1.466 419 H CB -0.294 29.604 29.762 0.226 0.000 1.819 419 H HN 0.258 nan 8.280 nan 0.000 0.575 420 S N -0.688 115.158 115.700 0.243 0.000 2.636 420 S HA 0.104 4.618 4.470 0.074 0.000 0.266 420 S C 0.821 175.521 174.600 0.167 0.000 1.147 420 S CA -0.713 57.603 58.200 0.194 0.000 0.815 420 S CB 1.417 64.722 63.200 0.175 0.000 1.119 420 S HN 0.150 nan 8.310 nan 0.000 0.470 421 T N 1.035 115.739 114.554 0.251 0.000 2.777 421 T HA -0.037 4.357 4.350 0.074 0.000 0.266 421 T C 1.747 176.610 174.700 0.273 0.000 1.040 421 T CA 1.707 63.992 62.100 0.309 0.000 1.141 421 T CB -0.572 68.645 68.868 0.581 0.000 0.868 421 T HN 0.506 nan 8.240 nan 0.000 0.444 422 L N 1.310 122.708 121.223 0.292 0.000 2.079 422 L HA 0.068 4.452 4.340 0.074 0.000 0.210 422 L C 2.450 179.326 176.870 0.010 0.000 1.081 422 L CA 1.920 56.837 54.840 0.128 0.000 0.752 422 L CB -1.137 41.019 42.059 0.162 0.000 0.896 422 L HN 0.293 nan 8.230 nan 0.000 0.433 423 G N -1.259 107.547 108.800 0.009 0.000 2.394 423 G HA2 -0.265 3.739 3.960 0.074 0.000 0.215 423 G HA3 -0.265 3.739 3.960 0.074 0.000 0.215 423 G C 1.794 176.610 174.900 -0.140 0.000 1.165 423 G CA 0.605 45.646 45.100 -0.098 0.000 0.784 423 G HN 0.377 nan 8.290 nan 0.000 0.535 424 R N -0.154 120.298 120.500 -0.081 0.000 2.103 424 R HA -0.101 4.283 4.340 0.074 0.000 0.242 424 R C 2.594 178.848 176.300 -0.076 0.000 1.142 424 R CA 2.056 58.088 56.100 -0.113 0.000 0.960 424 R CB -0.404 29.799 30.300 -0.163 0.000 0.858 424 R HN 0.352 nan 8.270 nan 0.000 0.439 425 T N 0.101 114.656 114.554 0.002 0.000 2.770 425 T HA -0.024 4.370 4.350 0.074 0.000 0.263 425 T C 1.810 176.472 174.700 -0.063 0.000 1.039 425 T CA 1.170 63.307 62.100 0.061 0.000 1.142 425 T CB -0.282 68.644 68.868 0.096 0.000 0.868 425 T HN 0.430 nan 8.240 nan 0.000 0.435 426 A N 1.533 124.271 122.820 -0.136 0.000 1.933 426 A HA 0.149 4.513 4.320 0.074 0.000 0.218 426 A C 2.618 180.071 177.584 -0.217 0.000 1.175 426 A CA 1.796 53.711 52.037 -0.204 0.000 0.628 426 A CB -1.059 17.819 19.000 -0.204 0.000 0.814 426 A HN 0.500 nan 8.150 nan 0.000 0.444 427 A N -0.303 122.394 122.820 -0.206 0.000 1.933 427 A HA -0.180 4.185 4.320 0.074 0.000 0.218 427 A C 2.216 179.713 177.584 -0.145 0.000 1.175 427 A CA 1.753 53.670 52.037 -0.200 0.000 0.628 427 A CB -0.486 18.368 19.000 -0.244 0.000 0.814 427 A HN 0.558 nan 8.150 nan 0.000 0.444 428 R N -0.657 119.744 120.500 -0.166 0.000 2.096 428 R HA -0.116 4.268 4.340 0.074 0.000 0.235 428 R C 2.207 178.412 176.300 -0.158 0.000 1.127 428 R CA 1.559 57.513 56.100 -0.243 0.000 0.968 428 R CB -0.573 29.557 30.300 -0.285 0.000 0.861 428 R HN 0.480 nan 8.270 nan 0.000 0.440 429 G N 0.637 109.295 108.800 -0.237 0.000 2.394 429 G HA2 -0.191 3.813 3.960 0.074 0.000 0.215 429 G HA3 -0.191 3.813 3.960 0.074 0.000 0.215 429 G C 1.439 176.117 174.900 -0.371 0.000 1.165 429 G CA 0.647 45.434 45.100 -0.522 0.000 0.784 429 G HN 0.235 nan 8.290 nan 0.000 0.535 430 I N 1.603 122.007 120.570 -0.276 0.000 2.087 430 I HA -0.292 3.922 4.170 0.074 0.000 0.240 430 I C 2.993 178.986 176.117 -0.207 0.000 1.054 430 I CA 2.133 63.285 61.300 -0.247 0.000 1.311 430 I CB -0.314 37.561 38.000 -0.208 0.000 1.024 430 I HN 0.498 nan 8.210 nan 0.000 0.402 431 E N 0.204 120.377 120.200 -0.046 0.000 2.204 431 E HA -0.187 4.207 4.350 0.074 0.000 0.194 431 E C 1.865 178.613 176.600 0.247 0.000 0.989 431 E CA 1.758 58.219 56.400 0.101 0.000 0.824 431 E CB -0.521 29.434 29.700 0.425 0.000 0.756 431 E HN 0.410 nan 8.360 nan 0.000 0.477 432 T N 1.216 115.929 114.554 0.265 0.000 2.708 432 T HA -0.126 4.268 4.350 0.074 0.000 0.266 432 T C 2.084 176.836 174.700 0.087 0.000 1.037 432 T CA 1.557 63.835 62.100 0.297 0.000 1.146 432 T CB -0.387 68.726 68.868 0.407 0.000 0.865 432 T HN 0.429 nan 8.240 nan 0.000 0.435 433 A N 0.930 123.709 122.820 -0.069 0.000 1.978 433 A HA -0.042 4.323 4.320 0.074 0.000 0.220 433 A C 2.260 179.757 177.584 -0.146 0.000 1.170 433 A CA 1.276 53.232 52.037 -0.135 0.000 0.636 433 A CB -0.760 18.110 19.000 -0.215 0.000 0.810 433 A HN 0.561 nan 8.150 nan 0.000 0.448 434 I N -1.082 119.385 120.570 -0.171 0.000 2.584 434 I HA -0.123 4.091 4.170 0.074 0.000 0.255 434 I C 2.240 178.299 176.117 -0.097 0.000 1.145 434 I CA 0.491 61.663 61.300 -0.214 0.000 1.462 434 I CB -0.123 37.590 38.000 -0.478 0.000 1.102 434 I HN 0.133 nan 8.210 nan 0.000 0.433 435 V N 0.221 120.157 119.914 0.038 0.000 2.261 435 V HA -0.327 3.837 4.120 0.074 0.000 0.246 435 V C 2.619 178.621 176.094 -0.154 0.000 1.047 435 V CA 1.814 64.090 62.300 -0.039 0.000 1.015 435 V CB -0.523 31.359 31.823 0.098 0.000 0.642 435 V HN 0.553 nan 8.190 nan 0.000 0.446 436 c N 0.323 118.879 118.600 -0.073 0.000 2.385 436 c HA -0.240 4.374 4.570 0.074 0.000 0.275 436 c C 3.067 177.050 174.090 -0.179 0.000 1.207 436 c CA 1.176 57.447 56.329 -0.096 0.000 1.760 436 c CB -1.346 41.136 42.510 -0.047 0.000 2.051 436 c HN 0.649 nan 8.230 nan 0.000 0.467 437 A N 0.045 122.743 122.820 -0.204 0.000 2.125 437 A HA -0.144 4.220 4.320 0.074 0.000 0.219 437 A C 1.804 179.179 177.584 -0.349 0.000 1.156 437 A CA 1.627 53.522 52.037 -0.235 0.000 0.671 437 A CB -0.431 18.443 19.000 -0.210 0.000 0.794 437 A HN 0.774 nan 8.150 nan 0.000 0.459 438 N N -1.137 117.240 118.700 -0.539 0.000 2.254 438 N HA 0.059 4.843 4.740 0.074 0.000 0.190 438 N C 1.276 176.213 175.510 -0.955 0.000 1.107 438 N CA 0.141 52.623 53.050 -0.947 0.000 0.869 438 N CB 0.023 37.526 38.487 -1.641 0.000 0.983 438 N HN 0.281 nan 8.380 nan 0.000 0.487 439 M N 1.300 120.596 119.600 -0.508 0.000 2.073 439 M HA -0.167 4.357 4.480 0.074 0.000 0.258 439 M C 2.118 178.345 176.300 -0.121 0.000 1.070 439 M CA 1.506 56.685 55.300 -0.201 0.000 1.103 439 M CB -1.090 31.428 32.600 -0.137 0.000 1.321 439 M HN 0.198 nan 8.290 nan 0.000 0.405 440 E N 0.274 120.380 120.200 -0.157 0.000 2.077 440 E HA -0.224 4.170 4.350 0.074 0.000 0.193 440 E C 2.118 178.673 176.600 -0.075 0.000 0.989 440 E CA 1.478 57.824 56.400 -0.089 0.000 0.800 440 E CB 0.005 29.649 29.700 -0.092 0.000 0.746 440 E HN 0.421 nan 8.360 nan 0.000 0.452 441 K N -0.142 120.154 120.400 -0.173 0.000 2.009 441 K HA -0.188 4.177 4.320 0.074 0.000 0.210 441 K C 1.902 178.515 176.600 0.021 0.000 1.049 441 K CA 1.759 57.964 56.287 -0.136 0.000 0.929 441 K CB -0.225 32.117 32.500 -0.263 0.000 0.714 441 K HN 0.247 nan 8.250 nan 0.000 0.440 442 W N 1.077 122.359 121.300 -0.030 0.000 2.355 442 W HA -0.100 4.605 4.660 0.076 0.000 0.309 442 W C 2.069 178.603 176.519 0.025 0.000 1.206 442 W CA 0.569 57.907 57.345 -0.011 0.000 1.284 442 W CB -0.926 28.515 29.460 -0.031 0.000 1.145 442 W HN 0.107 nan 8.180 nan 0.000 0.502 443 I N 0.406 121.138 120.570 0.270 0.000 2.208 443 I HA -0.331 3.884 4.170 0.074 0.000 0.245 443 I C 2.622 178.821 176.117 0.136 0.000 1.097 443 I CA 1.648 63.074 61.300 0.211 0.000 1.363 443 I CB -0.592 37.527 38.000 0.197 0.000 1.051 443 I HN -0.108 nan 8.210 nan 0.000 0.413 444 K N 1.032 121.491 120.400 0.099 0.000 2.097 444 K HA -0.252 4.112 4.320 0.074 0.000 0.205 444 K C 2.073 178.718 176.600 0.075 0.000 1.050 444 K CA 1.619 57.947 56.287 0.068 0.000 0.938 444 K CB -0.103 32.420 32.500 0.039 0.000 0.718 444 K HN 0.351 nan 8.250 nan 0.000 0.442 445 E N 0.475 120.736 120.200 0.102 0.000 2.077 445 E HA -0.225 4.169 4.350 0.074 0.000 0.193 445 E C 2.019 178.666 176.600 0.079 0.000 0.989 445 E CA 1.188 57.647 56.400 0.098 0.000 0.800 445 E CB -0.057 29.725 29.700 0.136 0.000 0.746 445 E HN 0.344 nan 8.360 nan 0.000 0.452 446 M N -0.140 119.510 119.600 0.084 0.000 2.288 446 M HA -0.015 4.510 4.480 0.074 0.000 0.266 446 M C 2.183 178.509 176.300 0.044 0.000 1.072 446 M CA 1.212 56.544 55.300 0.054 0.000 1.132 446 M CB 0.051 32.675 32.600 0.040 0.000 1.386 446 M HN 0.214 nan 8.290 nan 0.000 0.432 447 A N 0.688 123.540 122.820 0.053 0.000 1.877 447 A HA -0.199 4.165 4.320 0.074 0.000 0.216 447 A C 1.634 179.241 177.584 0.039 0.000 1.186 447 A CA 2.126 54.188 52.037 0.043 0.000 0.620 447 A CB -0.843 18.186 19.000 0.048 0.000 0.822 447 A HN 0.508 nan 8.150 nan 0.000 0.443 448 D N -0.601 119.823 120.400 0.041 0.000 2.084 448 D HA -0.112 4.572 4.640 0.074 0.000 0.196 448 D C 2.314 178.635 176.300 0.036 0.000 0.985 448 D CA 1.637 55.658 54.000 0.036 0.000 0.826 448 D CB -0.618 40.204 40.800 0.036 0.000 0.978 448 D HN 0.398 nan 8.370 nan 0.000 0.456 449 S N 0.106 115.829 115.700 0.039 0.000 2.359 449 S HA -0.147 4.367 4.470 0.074 0.000 0.223 449 S C 2.132 176.755 174.600 0.038 0.000 1.039 449 S CA 2.123 60.345 58.200 0.037 0.000 1.042 449 S CB -0.733 62.489 63.200 0.037 0.000 0.915 449 S HN 0.321 nan 8.310 nan 0.000 0.439 450 G N 1.126 109.949 108.800 0.038 0.000 2.545 450 G HA2 -0.140 3.864 3.960 0.074 0.000 0.217 450 G HA3 -0.140 3.864 3.960 0.074 0.000 0.217 450 G C 1.784 176.710 174.900 0.043 0.000 1.218 450 G CA 1.367 46.493 45.100 0.043 0.000 0.787 450 G HN 0.806 nan 8.290 nan 0.000 0.571 451 A N 0.889 123.730 122.820 0.036 0.000 1.915 451 A HA -0.230 4.134 4.320 0.074 0.000 0.220 451 A C 2.324 179.926 177.584 0.030 0.000 1.198 451 A CA 2.577 54.633 52.037 0.031 0.000 0.647 451 A CB -0.503 18.513 19.000 0.027 0.000 0.825 451 A HN 0.463 nan 8.150 nan 0.000 0.456 452 K N -0.890 119.529 120.400 0.031 0.000 1.984 452 K HA -0.027 4.337 4.320 0.074 0.000 0.209 452 K C 0.391 177.011 176.600 0.032 0.000 1.046 452 K CA 1.304 57.608 56.287 0.029 0.000 0.934 452 K CB -0.050 32.467 32.500 0.028 0.000 0.717 452 K HN 0.672 nan 8.250 nan 0.000 0.438 453 D N -1.061 119.363 120.400 0.040 0.000 2.934 453 D HA 0.070 4.755 4.640 0.074 0.000 0.230 453 D C -1.020 175.321 176.300 0.068 0.000 1.204 453 D CA -0.805 53.223 54.000 0.047 0.000 0.873 453 D CB 0.933 41.759 40.800 0.043 0.000 1.645 453 D HN 0.204 nan 8.370 nan 0.000 0.502 454 N N 1.275 120.027 118.700 0.088 0.000 2.273 454 N HA 0.095 4.879 4.740 0.074 0.000 0.231 454 N C -0.552 175.097 175.510 0.231 0.000 1.134 454 N CA -0.605 52.538 53.050 0.154 0.000 0.856 454 N CB 0.440 39.030 38.487 0.171 0.000 1.068 454 N HN 0.153 nan 8.380 nan 0.000 0.510 455 T N 1.318 115.964 114.554 0.153 0.000 2.866 455 T HA -0.011 4.383 4.350 0.074 0.000 0.293 455 T C 0.626 175.398 174.700 0.121 0.000 1.005 455 T CA 0.116 62.307 62.100 0.151 0.000 1.162 455 T CB 1.209 70.132 68.868 0.091 0.000 0.968 455 T HN 0.264 nan 8.240 nan 0.000 0.530 456 L N 3.015 124.303 121.223 0.108 0.000 3.154 456 L HA 0.449 4.834 4.340 0.074 0.000 0.280 456 L C 0.021 176.871 176.870 -0.034 0.000 1.134 456 L CA 0.229 55.044 54.840 -0.042 0.000 1.037 456 L CB 0.835 42.695 42.059 -0.331 0.000 1.571 456 L HN 0.731 nan 8.230 nan 0.000 0.576 457 C N 0.867 120.194 119.300 0.045 0.000 2.481 457 C HA 0.859 5.363 4.460 0.074 0.000 0.324 457 C C 0.261 175.316 174.990 0.110 0.000 1.170 457 C CA -0.432 58.626 59.018 0.067 0.000 1.361 457 C CB 0.365 28.160 27.740 0.092 0.000 1.977 457 C HN 0.482 nan 8.230 nan 0.000 0.459 458 A N 5.246 128.133 122.820 0.112 0.000 2.293 458 A HA 0.701 5.066 4.320 0.074 0.000 0.302 458 A C -0.336 177.378 177.584 0.218 0.000 1.119 458 A CA -0.462 51.653 52.037 0.131 0.000 0.823 458 A CB 0.526 19.585 19.000 0.099 0.000 1.097 458 A HN 0.894 nan 8.150 nan 0.000 0.491 459 K N 1.460 121.959 120.400 0.166 0.000 2.202 459 K HA 0.436 4.800 4.320 0.074 0.000 0.264 459 K C -0.620 176.124 176.600 0.239 0.000 1.010 459 K CA -0.090 56.282 56.287 0.142 0.000 0.940 459 K CB 0.823 33.343 32.500 0.034 0.000 0.983 459 K HN 0.806 nan 8.250 nan 0.000 0.475 460 W N 0.459 121.765 121.300 0.010 0.000 3.074 460 W HA 0.421 5.128 4.660 0.078 0.000 0.332 460 W C -1.388 175.136 176.519 0.008 0.000 1.253 460 W CA -0.724 56.624 57.345 0.006 0.000 1.180 460 W CB 0.768 30.230 29.460 0.003 0.000 1.445 460 W HN 0.486 nan 8.180 nan 0.000 0.573 461 E N 1.832 122.158 120.200 0.210 0.000 2.222 461 E HA 0.347 4.741 4.350 0.074 0.000 0.267 461 E C -0.897 175.884 176.600 0.301 0.000 0.884 461 E CA -1.363 55.063 56.400 0.043 0.000 0.764 461 E CB 3.068 32.784 29.700 0.027 0.000 1.169 461 E HN 0.337 nan 8.360 nan 0.000 0.413 462 M N 5.038 124.770 119.600 0.221 0.000 2.184 462 M HA 0.200 4.724 4.480 0.074 0.000 0.351 462 M C -2.376 174.021 176.300 0.161 0.000 1.395 462 M CA -1.441 54.054 55.300 0.326 0.000 1.117 462 M CB 0.453 33.241 32.600 0.314 0.000 1.708 462 M HN 0.152 nan 8.290 nan 0.000 0.468 463 P HA 0.164 nan 4.420 nan 0.000 0.277 463 P C -0.368 176.972 177.300 0.066 0.000 1.240 463 P CA -0.125 63.025 63.100 0.083 0.000 0.798 463 P CB 0.953 32.694 31.700 0.068 0.000 0.979 464 E N 1.278 121.505 120.200 0.045 0.000 2.085 464 E HA -0.181 4.214 4.350 0.074 0.000 0.194 464 E C 0.240 176.859 176.600 0.032 0.000 0.994 464 E CA 1.530 57.951 56.400 0.035 0.000 0.801 464 E CB 0.135 29.849 29.700 0.024 0.000 0.743 464 E HN 0.655 nan 8.360 nan 0.000 0.453 465 E N -0.926 119.290 120.200 0.026 0.000 2.321 465 E HA 0.452 4.847 4.350 0.074 0.000 0.281 465 E C -1.583 175.020 176.600 0.005 0.000 0.910 465 E CA -0.435 55.973 56.400 0.014 0.000 0.770 465 E CB 1.318 31.020 29.700 0.005 0.000 1.225 465 E HN 0.039 nan 8.360 nan 0.000 0.417 466 S N 2.415 118.112 115.700 -0.005 0.000 2.636 466 S HA 0.539 5.053 4.470 0.074 0.000 0.266 466 S C -2.090 172.479 174.600 -0.052 0.000 1.147 466 S CA -0.825 57.361 58.200 -0.023 0.000 0.815 466 S CB 1.023 64.223 63.200 0.000 0.000 1.119 466 S HN 0.561 nan 8.310 nan 0.000 0.470 467 K N 0.338 120.683 120.400 -0.092 0.000 2.482 467 K HA 0.851 5.215 4.320 0.074 0.000 0.257 467 K C -0.405 176.172 176.600 -0.038 0.000 0.969 467 K CA -1.013 55.193 56.287 -0.135 0.000 0.842 467 K CB 1.735 33.952 32.500 -0.472 0.000 1.359 467 K HN 0.823 nan 8.250 nan 0.000 0.441 468 G N 0.194 109.052 108.800 0.097 0.000 2.698 468 G HA2 0.514 4.518 3.960 0.074 0.000 0.293 468 G HA3 0.514 4.518 3.960 0.074 0.000 0.293 468 G C -2.008 172.947 174.900 0.091 0.000 1.437 468 G CA -0.724 44.424 45.100 0.080 0.000 0.852 468 G HN 0.456 nan 8.290 nan 0.000 0.499 469 V N 0.211 120.049 119.914 -0.126 0.000 2.638 469 V HA 0.871 5.035 4.120 0.074 0.000 0.306 469 V C 0.225 176.011 176.094 -0.512 0.000 1.052 469 V CA 0.042 62.027 62.300 -0.526 0.000 0.885 469 V CB 1.757 32.994 31.823 -0.977 0.000 0.999 469 V HN 1.349 nan 8.190 nan 0.000 0.424 470 G N 6.817 115.281 108.800 -0.560 0.000 2.384 470 G HA2 0.627 4.631 3.960 0.074 0.000 0.316 470 G HA3 0.627 4.631 3.960 0.074 0.000 0.316 470 G C -1.039 173.526 174.900 -0.557 0.000 1.160 470 G CA -0.552 44.257 45.100 -0.485 0.000 0.936 470 G HN 0.749 nan 8.290 nan 0.000 0.455 471 L N 1.690 122.562 121.223 -0.585 0.000 2.325 471 L HA 0.829 5.213 4.340 0.074 0.000 0.278 471 L C 0.320 176.898 176.870 -0.487 0.000 1.023 471 L CA -0.790 53.716 54.840 -0.556 0.000 0.811 471 L CB 1.996 43.652 42.059 -0.672 0.000 1.249 471 L HN 0.615 nan 8.230 nan 0.000 0.431 472 A N 1.582 124.307 122.820 -0.158 0.000 2.574 472 A HA 0.544 4.908 4.320 0.074 0.000 0.297 472 A C -1.651 176.002 177.584 0.115 0.000 1.062 472 A CA -0.588 51.387 52.037 -0.103 0.000 0.686 472 A CB 1.683 20.556 19.000 -0.212 0.000 1.285 472 A HN 0.659 nan 8.150 nan 0.000 0.403 473 D N 1.609 122.084 120.400 0.124 0.000 2.485 473 D HA 0.555 5.239 4.640 0.074 0.000 0.221 473 D C 0.655 177.064 176.300 0.181 0.000 1.112 473 D CA 0.572 54.663 54.000 0.151 0.000 0.911 473 D CB 1.072 41.993 40.800 0.201 0.000 1.019 473 D HN 0.830 nan 8.370 nan 0.000 0.516 474 A N 3.762 126.636 122.820 0.089 0.000 2.346 474 A HA 0.287 4.652 4.320 0.074 0.000 0.255 474 A C -1.172 176.386 177.584 -0.044 0.000 1.113 474 A CA -0.818 51.250 52.037 0.052 0.000 0.798 474 A CB 0.092 19.074 19.000 -0.029 0.000 1.073 474 A HN 0.371 nan 8.150 nan 0.000 0.502 475 P HA -0.141 nan 4.420 nan 0.000 0.217 475 P C 1.122 178.378 177.300 -0.073 0.000 1.148 475 P CA 1.560 64.377 63.100 -0.471 0.000 0.834 475 P CB 0.081 31.588 31.700 -0.322 0.000 0.783 476 R N -1.982 118.521 120.500 0.005 0.000 2.280 476 R HA 0.379 4.763 4.340 0.074 0.000 0.195 476 R C 1.021 177.369 176.300 0.079 0.000 0.935 476 R CA 0.496 56.635 56.100 0.065 0.000 1.033 476 R CB 0.328 30.686 30.300 0.097 0.000 0.964 476 R HN 0.220 nan 8.270 nan 0.000 0.489 477 G N -0.285 108.549 108.800 0.055 0.000 2.325 477 G HA2 0.151 4.155 3.960 0.074 0.000 0.285 477 G HA3 0.151 4.155 3.960 0.074 0.000 0.285 477 G C -1.448 173.435 174.900 -0.028 0.000 1.303 477 G CA -0.672 44.440 45.100 0.020 0.000 0.970 477 G HN 0.162 nan 8.290 nan 0.000 0.490 478 A N -0.527 122.162 122.820 -0.218 0.000 2.553 478 A HA 0.476 4.840 4.320 0.074 0.000 0.258 478 A C 0.026 177.577 177.584 -0.056 0.000 1.069 478 A CA 1.079 52.834 52.037 -0.470 0.000 0.767 478 A CB 0.069 18.238 19.000 -1.384 0.000 0.997 478 A HN 2.117 nan 8.150 nan 0.000 0.512 479 L N 3.426 124.787 121.223 0.231 0.000 2.365 479 L HA 0.769 5.154 4.340 0.074 0.000 0.273 479 L C -0.088 177.023 176.870 0.402 0.000 1.000 479 L CA 0.174 55.196 54.840 0.304 0.000 0.819 479 L CB 2.202 44.296 42.059 0.059 0.000 1.284 479 L HN 0.726 nan 8.230 nan 0.000 0.418 480 S N 2.372 118.316 115.700 0.406 0.000 2.541 480 S HA 0.649 5.163 4.470 0.074 0.000 0.280 480 S C -0.996 173.717 174.600 0.189 0.000 1.112 480 S CA -0.753 57.506 58.200 0.098 0.000 0.925 480 S CB 1.244 64.494 63.200 0.084 0.000 1.067 480 S HN 0.761 nan 8.310 nan 0.000 0.479 481 H N 0.294 119.121 119.070 -0.405 0.000 2.538 481 H HA 0.456 5.083 4.556 0.118 0.000 0.353 481 H C -1.667 173.262 175.328 -0.664 0.000 1.109 481 H CA -0.687 55.177 56.048 -0.307 0.000 1.192 481 H CB 1.400 31.071 29.762 -0.152 0.000 1.555 481 H HN 0.642 nan 8.280 nan 0.000 0.518 482 W N 4.185 125.166 121.300 -0.531 0.000 2.715 482 W HA 0.465 5.157 4.660 0.053 0.000 0.331 482 W C -0.780 175.432 176.519 -0.512 0.000 1.031 482 W CA -0.497 56.580 57.345 -0.447 0.000 1.237 482 W CB 1.140 30.302 29.460 -0.496 0.000 1.378 482 W HN 0.310 nan 8.180 nan 0.000 0.454 483 I N 3.390 123.914 120.570 -0.075 0.000 2.530 483 I HA 0.559 4.773 4.170 0.074 0.000 0.297 483 I C -0.378 175.821 176.117 0.137 0.000 1.011 483 I CA -1.245 60.001 61.300 -0.092 0.000 1.107 483 I CB 1.303 39.247 38.000 -0.094 0.000 1.285 483 I HN 0.367 nan 8.210 nan 0.000 0.436 484 R N 7.440 128.010 120.500 0.116 0.000 2.393 484 R HA 0.579 4.963 4.340 0.074 0.000 0.315 484 R C -1.301 175.040 176.300 0.069 0.000 0.952 484 R CA -0.729 55.411 56.100 0.067 0.000 0.842 484 R CB 1.911 32.250 30.300 0.066 0.000 1.163 484 R HN 0.547 nan 8.270 nan 0.000 0.450 485 I N 2.751 123.347 120.570 0.043 0.000 2.354 485 I HA 0.343 4.557 4.170 0.074 0.000 0.292 485 I C -0.128 176.010 176.117 0.034 0.000 0.989 485 I CA -0.390 60.941 61.300 0.052 0.000 1.188 485 I CB 1.577 39.611 38.000 0.058 0.000 1.342 485 I HN 0.296 nan 8.210 nan 0.000 0.457 486 K N 4.019 124.442 120.400 0.038 0.000 2.468 486 K HA 0.510 4.875 4.320 0.074 0.000 0.252 486 K C 0.319 176.938 176.600 0.032 0.000 0.932 486 K CA -0.436 55.868 56.287 0.028 0.000 0.794 486 K CB 1.908 34.422 32.500 0.023 0.000 1.241 486 K HN 0.767 nan 8.250 nan 0.000 0.428 487 G N 3.640 112.456 108.800 0.028 0.000 2.341 487 G HA2 -0.340 3.664 3.960 0.074 0.000 0.292 487 G HA3 -0.340 3.664 3.960 0.074 0.000 0.292 487 G C 0.053 174.975 174.900 0.037 0.000 1.021 487 G CA 1.063 46.179 45.100 0.028 0.000 0.905 487 G HN 0.888 nan 8.290 nan 0.000 0.508 488 K N -2.467 117.961 120.400 0.046 0.000 3.274 488 K HA -0.220 4.144 4.320 0.074 0.000 0.300 488 K C 0.854 177.494 176.600 0.066 0.000 1.230 488 K CA 1.940 58.265 56.287 0.063 0.000 0.884 488 K CB -0.528 32.010 32.500 0.063 0.000 1.242 488 K HN 0.556 nan 8.250 nan 0.000 0.467 489 K N 0.250 120.683 120.400 0.055 0.000 2.352 489 K HA 0.454 4.819 4.320 0.074 0.000 0.240 489 K C 0.254 176.889 176.600 0.058 0.000 1.017 489 K CA -0.874 55.444 56.287 0.051 0.000 0.851 489 K CB 1.093 33.614 32.500 0.035 0.000 1.261 489 K HN -0.009 nan 8.250 nan 0.000 0.451 490 I N 2.007 122.611 120.570 0.057 0.000 2.494 490 I HA -0.080 4.134 4.170 0.074 0.000 0.289 490 I C 1.067 177.227 176.117 0.071 0.000 1.106 490 I CA 0.361 61.712 61.300 0.086 0.000 1.369 490 I CB 0.319 38.364 38.000 0.075 0.000 1.410 490 I HN 0.624 nan 8.210 nan 0.000 0.523 491 D N 4.963 125.412 120.400 0.082 0.000 2.269 491 D HA -0.027 4.657 4.640 0.074 0.000 0.220 491 D C 0.390 176.739 176.300 0.081 0.000 0.962 491 D CA 1.021 55.060 54.000 0.065 0.000 0.884 491 D CB 0.455 41.287 40.800 0.053 0.000 1.023 491 D HN 0.459 nan 8.370 nan 0.000 0.484 492 N N -0.936 117.832 118.700 0.114 0.000 2.264 492 N HA 0.290 5.074 4.740 0.074 0.000 0.288 492 N C -2.096 173.536 175.510 0.203 0.000 1.094 492 N CA -0.581 52.549 53.050 0.133 0.000 0.817 492 N CB 1.134 39.686 38.487 0.108 0.000 1.604 492 N HN -0.023 nan 8.380 nan 0.000 0.473 493 F N 1.921 121.897 119.950 0.043 0.000 2.557 493 F HA 0.479 5.039 4.527 0.054 0.000 0.316 493 F C -1.096 174.717 175.800 0.022 0.000 1.141 493 F CA -0.390 57.633 58.000 0.039 0.000 0.922 493 F CB 1.449 40.438 39.000 -0.019 0.000 1.194 493 F HN 0.252 nan 8.300 nan 0.000 0.443 494 Q N 5.929 125.739 119.800 0.017 0.000 2.323 494 Q HA 0.481 4.865 4.340 0.074 0.000 0.271 494 Q C -1.626 174.396 176.000 0.036 0.000 1.048 494 Q CA -1.011 54.827 55.803 0.058 0.000 0.792 494 Q CB 3.078 31.794 28.738 -0.037 0.000 1.280 494 Q HN 0.575 nan 8.270 nan 0.000 0.441 495 L N 1.667 122.868 121.223 -0.037 0.000 2.295 495 L HA 0.505 4.889 4.340 0.074 0.000 0.285 495 L C -0.336 176.532 176.870 -0.004 0.000 1.035 495 L CA -0.590 54.152 54.840 -0.164 0.000 0.806 495 L CB 1.663 43.328 42.059 -0.657 0.000 1.214 495 L HN 0.279 nan 8.230 nan 0.000 0.426 496 V N 4.239 124.272 119.914 0.197 0.000 2.407 496 V HA 0.594 4.758 4.120 0.074 0.000 0.291 496 V C -0.227 176.055 176.094 0.314 0.000 1.018 496 V CA -0.663 61.756 62.300 0.198 0.000 0.842 496 V CB 1.794 33.728 31.823 0.186 0.000 0.996 496 V HN 0.456 nan 8.190 nan 0.000 0.426 497 V N 6.818 126.895 119.914 0.272 0.000 2.715 497 V HA 0.415 4.579 4.120 0.074 0.000 0.310 497 V C -1.433 174.884 176.094 0.371 0.000 1.054 497 V CA -1.719 60.782 62.300 0.335 0.000 0.928 497 V CB 2.232 34.276 31.823 0.368 0.000 1.007 497 V HN 0.559 nan 8.190 nan 0.000 0.437 498 P HA -0.170 nan 4.420 nan 0.000 0.215 498 P C 1.655 179.146 177.300 0.317 0.000 1.163 498 P CA 1.653 64.953 63.100 0.333 0.000 0.894 498 P CB 0.190 32.002 31.700 0.187 0.000 0.791 499 S N -0.975 114.877 115.700 0.253 0.000 2.419 499 S HA -0.108 4.406 4.470 0.074 0.000 0.233 499 S C 1.881 176.586 174.600 0.176 0.000 1.016 499 S CA 1.774 60.099 58.200 0.208 0.000 0.974 499 S CB -1.240 62.079 63.200 0.198 0.000 0.786 499 S HN 0.337 nan 8.310 nan 0.000 0.492 500 T N 0.645 115.306 114.554 0.178 0.000 2.684 500 T HA -0.161 4.233 4.350 0.074 0.000 0.267 500 T C 1.341 176.048 174.700 0.012 0.000 1.036 500 T CA 1.316 63.457 62.100 0.069 0.000 1.148 500 T CB -0.466 68.415 68.868 0.021 0.000 0.863 500 T HN 0.549 nan 8.240 nan 0.000 0.436 501 W N 1.957 123.289 121.300 0.054 0.000 2.333 501 W HA -0.081 4.628 4.660 0.081 0.000 0.316 501 W C 2.532 179.038 176.519 -0.021 0.000 1.215 501 W CA 0.668 58.019 57.345 0.010 0.000 1.278 501 W CB -0.410 29.050 29.460 0.001 0.000 1.154 501 W HN 0.181 nan 8.180 nan 0.000 0.486 502 N N -0.455 118.379 118.700 0.222 0.000 2.207 502 N HA -0.027 4.757 4.740 0.074 0.000 0.182 502 N C 1.252 176.666 175.510 -0.159 0.000 1.020 502 N CA 1.151 54.213 53.050 0.020 0.000 0.858 502 N CB -0.501 38.032 38.487 0.077 0.000 0.991 502 N HN 0.139 nan 8.380 nan 0.000 0.427 503 L N -0.255 120.934 121.223 -0.058 0.000 2.959 503 L HA 0.377 4.761 4.340 0.074 0.000 0.259 503 L C 1.120 177.985 176.870 -0.008 0.000 1.185 503 L CA -0.323 54.477 54.840 -0.068 0.000 0.998 503 L CB 0.699 42.752 42.059 -0.010 0.000 1.337 503 L HN -0.063 nan 8.230 nan 0.000 0.555 504 G N 0.587 109.378 108.800 -0.014 0.000 2.651 504 G HA2 0.340 4.344 3.960 0.074 0.000 0.260 504 G HA3 0.340 4.344 3.960 0.074 0.000 0.260 504 G C -2.392 172.479 174.900 -0.049 0.000 1.216 504 G CA -0.598 44.486 45.100 -0.027 0.000 0.913 504 G HN -0.102 nan 8.290 nan 0.000 0.535 505 P HA 0.268 nan 4.420 nan 0.000 0.312 505 P C -0.175 177.062 177.300 -0.106 0.000 1.308 505 P CA -0.787 62.205 63.100 -0.181 0.000 0.743 505 P CB 0.896 32.211 31.700 -0.642 0.000 1.364 506 R N -0.997 119.432 120.500 -0.119 0.000 2.734 506 R HA 0.404 4.788 4.340 0.074 0.000 0.266 506 R C 1.176 177.503 176.300 0.045 0.000 1.044 506 R CA 0.419 56.437 56.100 -0.137 0.000 1.128 506 R CB -0.509 29.501 30.300 -0.483 0.000 1.010 506 R HN 0.574 nan 8.270 nan 0.000 0.461 507 G N -0.099 108.743 108.800 0.070 0.000 2.525 507 G HA2 0.329 4.334 3.960 0.074 0.000 0.287 507 G HA3 0.329 4.334 3.960 0.074 0.000 0.287 507 G C 0.559 175.600 174.900 0.236 0.000 1.350 507 G CA -0.032 45.146 45.100 0.130 0.000 1.039 507 G HN 0.646 nan 8.290 nan 0.000 0.513 508 A N -1.426 121.495 122.820 0.167 0.000 2.121 508 A HA -0.001 4.363 4.320 0.074 0.000 0.218 508 A C 2.060 179.725 177.584 0.135 0.000 1.154 508 A CA 1.511 53.618 52.037 0.117 0.000 0.679 508 A CB -0.240 18.803 19.000 0.072 0.000 0.795 508 A HN 0.589 nan 8.150 nan 0.000 0.458 509 Q N -1.536 118.351 119.800 0.145 0.000 2.360 509 Q HA 0.318 4.703 4.340 0.074 0.000 0.202 509 Q C 1.026 177.108 176.000 0.136 0.000 0.915 509 Q CA 0.392 56.264 55.803 0.114 0.000 0.943 509 Q CB 0.267 29.053 28.738 0.080 0.000 1.064 509 Q HN 0.790 nan 8.270 nan 0.000 0.511 510 G N 2.139 111.078 108.800 0.231 0.000 2.143 510 G HA2 -0.257 3.747 3.960 0.074 0.000 0.248 510 G HA3 -0.257 3.747 3.960 0.074 0.000 0.248 510 G C -0.452 174.416 174.900 -0.054 0.000 0.991 510 G CA 0.323 45.491 45.100 0.113 0.000 0.689 510 G HN 0.534 nan 8.290 nan 0.000 0.522 511 D N 0.522 120.914 120.400 -0.013 0.000 2.348 511 D HA 0.321 5.005 4.640 0.074 0.000 0.253 511 D C 0.489 176.736 176.300 -0.088 0.000 1.161 511 D CA -0.248 53.725 54.000 -0.046 0.000 0.876 511 D CB 1.145 41.942 40.800 -0.005 0.000 1.160 511 D HN 0.284 nan 8.370 nan 0.000 0.459 512 K N 1.154 121.479 120.400 -0.124 0.000 2.469 512 K HA 0.047 4.411 4.320 0.074 0.000 0.274 512 K C 0.848 177.393 176.600 -0.091 0.000 0.983 512 K CA -0.088 56.113 56.287 -0.144 0.000 0.974 512 K CB 0.503 32.896 32.500 -0.177 0.000 0.913 512 K HN 0.663 nan 8.250 nan 0.000 0.493 513 S N 2.569 118.216 115.700 -0.089 0.000 2.624 513 S HA 0.149 4.663 4.470 0.074 0.000 0.263 513 S C -1.868 172.682 174.600 -0.085 0.000 1.287 513 S CA -1.276 56.884 58.200 -0.067 0.000 0.990 513 S CB 0.953 64.111 63.200 -0.070 0.000 0.950 513 S HN 0.337 nan 8.310 nan 0.000 0.561 514 P HA -0.117 nan 4.420 nan 0.000 0.215 514 P C 1.713 178.889 177.300 -0.206 0.000 1.157 514 P CA 0.762 63.815 63.100 -0.079 0.000 0.874 514 P CB -0.166 31.518 31.700 -0.025 0.000 0.790 515 V N -0.078 119.518 119.914 -0.529 0.000 2.407 515 V HA -0.263 3.901 4.120 0.074 0.000 0.248 515 V C 2.124 178.138 176.094 -0.133 0.000 1.055 515 V CA 1.992 63.992 62.300 -0.499 0.000 1.049 515 V CB -0.904 30.595 31.823 -0.541 0.000 0.662 515 V HN 0.090 nan 8.190 nan 0.000 0.455 516 E N -0.498 119.621 120.200 -0.134 0.000 2.031 516 E HA -0.282 4.113 4.350 0.074 0.000 0.193 516 E C 2.177 178.715 176.600 -0.105 0.000 0.994 516 E CA 1.569 57.893 56.400 -0.127 0.000 0.800 516 E CB -0.139 29.459 29.700 -0.170 0.000 0.752 516 E HN 0.622 nan 8.360 nan 0.000 0.447 517 E N 0.873 121.026 120.200 -0.078 0.000 2.058 517 E HA -0.175 4.219 4.350 0.074 0.000 0.194 517 E C 1.841 178.456 176.600 0.024 0.000 0.997 517 E CA 1.475 57.851 56.400 -0.040 0.000 0.801 517 E CB -0.276 29.409 29.700 -0.024 0.000 0.746 517 E HN 0.240 nan 8.360 nan 0.000 0.450 518 A N 0.134 123.014 122.820 0.100 0.000 2.024 518 A HA -0.134 4.230 4.320 0.074 0.000 0.220 518 A C 2.243 179.922 177.584 0.159 0.000 1.164 518 A CA 1.255 53.414 52.037 0.203 0.000 0.643 518 A CB -0.620 18.650 19.000 0.450 0.000 0.806 518 A HN 0.355 nan 8.150 nan 0.000 0.451 519 L N 0.048 121.333 121.223 0.104 0.000 2.217 519 L HA -0.002 4.382 4.340 0.074 0.000 0.211 519 L C 0.152 177.046 176.870 0.040 0.000 1.107 519 L CA -0.165 54.726 54.840 0.085 0.000 0.783 519 L CB -0.252 41.841 42.059 0.057 0.000 0.919 519 L HN 0.241 nan 8.230 nan 0.000 0.442 520 I N 1.044 121.617 120.570 0.004 0.000 2.668 520 I HA 0.000 4.214 4.170 0.074 0.000 0.285 520 I C 1.504 177.619 176.117 -0.004 0.000 1.168 520 I CA 1.154 62.443 61.300 -0.019 0.000 1.424 520 I CB -0.407 37.566 38.000 -0.046 0.000 1.377 520 I HN 0.394 nan 8.210 nan 0.000 0.560 521 G N 4.651 113.448 108.800 -0.006 0.000 2.199 521 G HA2 -0.255 3.749 3.960 0.074 0.000 0.254 521 G HA3 -0.255 3.749 3.960 0.074 0.000 0.254 521 G C 0.532 175.415 174.900 -0.028 0.000 0.982 521 G CA 0.201 45.291 45.100 -0.015 0.000 0.632 521 G HN 0.594 nan 8.290 nan 0.000 0.529 522 T N 4.466 119.017 114.554 -0.005 0.000 2.822 522 T HA 0.399 4.793 4.350 0.074 0.000 0.288 522 T C -1.744 172.970 174.700 0.023 0.000 0.991 522 T CA 0.479 62.579 62.100 -0.001 0.000 1.176 522 T CB 1.313 70.232 68.868 0.086 0.000 0.951 522 T HN 0.366 nan 8.240 nan 0.000 0.526 523 P HA 0.327 nan 4.420 nan 0.000 0.278 523 P C -0.758 176.619 177.300 0.127 0.000 1.238 523 P CA -0.518 62.617 63.100 0.058 0.000 0.794 523 P CB 0.719 32.442 31.700 0.038 0.000 0.955 524 I N 2.185 122.834 120.570 0.132 0.000 2.420 524 I HA 0.191 4.405 4.170 0.074 0.000 0.282 524 I C 1.414 177.611 176.117 0.133 0.000 1.019 524 I CA -0.916 60.468 61.300 0.139 0.000 1.130 524 I CB 0.583 38.653 38.000 0.117 0.000 1.262 524 I HN 0.374 nan 8.210 nan 0.000 0.454 525 A N 4.456 127.380 122.820 0.173 0.000 1.902 525 A HA -0.106 4.258 4.320 0.074 0.000 0.217 525 A C 0.740 178.347 177.584 0.039 0.000 1.181 525 A CA 1.540 53.663 52.037 0.143 0.000 0.623 525 A CB -0.055 19.085 19.000 0.234 0.000 0.818 525 A HN 0.674 nan 8.150 nan 0.000 0.443 526 D N -2.315 118.087 120.400 0.004 0.000 2.479 526 D HA 0.278 4.962 4.640 0.074 0.000 0.246 526 D C -2.338 173.865 176.300 -0.163 0.000 1.336 526 D CA -1.752 52.174 54.000 -0.124 0.000 0.967 526 D CB 1.666 42.297 40.800 -0.282 0.000 1.275 526 D HN -0.031 nan 8.370 nan 0.000 0.577 527 P HA -0.124 nan 4.420 nan 0.000 0.223 527 P C 1.210 178.284 177.300 -0.378 0.000 1.151 527 P CA 0.591 63.426 63.100 -0.441 0.000 0.787 527 P CB 0.668 31.722 31.700 -1.077 0.000 0.788 528 K N 0.989 121.201 120.400 -0.313 0.000 2.147 528 K HA -0.097 4.268 4.320 0.074 0.000 0.205 528 K C 0.926 177.319 176.600 -0.345 0.000 1.049 528 K CA 1.161 57.297 56.287 -0.252 0.000 0.936 528 K CB -0.074 32.313 32.500 -0.188 0.000 0.722 528 K HN 0.094 nan 8.250 nan 0.000 0.446 529 R N 0.457 120.686 120.500 -0.452 0.000 2.629 529 R HA 0.215 4.599 4.340 0.074 0.000 0.277 529 R C -2.447 173.455 176.300 -0.664 0.000 1.637 529 R CA -1.350 54.164 56.100 -0.977 0.000 1.663 529 R CB 1.311 31.276 30.300 -0.559 0.000 1.228 529 R HN 0.038 nan 8.270 nan 0.000 0.632 530 P HA -0.002 nan 4.420 nan 0.000 0.220 530 P C 1.041 178.424 177.300 0.138 0.000 1.806 530 P CA -0.007 63.069 63.100 -0.039 0.000 0.976 530 P CB 0.677 32.380 31.700 0.004 0.000 1.952 531 V N 2.131 122.144 119.914 0.165 0.000 2.453 531 V HA -0.291 3.873 4.120 0.074 0.000 0.252 531 V C 1.936 178.027 176.094 -0.005 0.000 1.068 531 V CA 2.207 64.612 62.300 0.175 0.000 1.070 531 V CB -0.624 31.207 31.823 0.013 0.000 0.664 531 V HN 0.197 nan 8.190 nan 0.000 0.461 532 E N 0.205 120.455 120.200 0.083 0.000 2.110 532 E HA -0.179 4.215 4.350 0.074 0.000 0.193 532 E C 1.962 178.696 176.600 0.223 0.000 0.988 532 E CA 1.834 58.366 56.400 0.221 0.000 0.804 532 E CB -0.339 29.608 29.700 0.413 0.000 0.745 532 E HN 0.686 nan 8.360 nan 0.000 0.458 533 I N 0.584 121.248 120.570 0.157 0.000 2.208 533 I HA -0.297 3.917 4.170 0.074 0.000 0.245 533 I C 2.116 178.262 176.117 0.049 0.000 1.097 533 I CA 1.088 62.464 61.300 0.127 0.000 1.363 533 I CB -0.310 37.758 38.000 0.113 0.000 1.051 533 I HN 0.126 nan 8.210 nan 0.000 0.413 534 L N 0.035 121.243 121.223 -0.024 0.000 2.083 534 L HA -0.197 4.187 4.340 0.074 0.000 0.209 534 L C 2.765 179.531 176.870 -0.173 0.000 1.083 534 L CA 1.362 56.078 54.840 -0.208 0.000 0.752 534 L CB -0.662 41.321 42.059 -0.127 0.000 0.899 534 L HN 0.193 nan 8.230 nan 0.000 0.433 535 R N -0.556 119.827 120.500 -0.195 0.000 2.083 535 R HA -0.141 4.243 4.340 0.074 0.000 0.237 535 R C 2.355 178.739 176.300 0.140 0.000 1.137 535 R CA 2.043 57.971 56.100 -0.287 0.000 0.951 535 R CB -0.579 29.043 30.300 -1.130 0.000 0.851 535 R HN 0.298 nan 8.270 nan 0.000 0.434 536 T N 0.353 115.045 114.554 0.229 0.000 2.770 536 T HA -0.064 4.330 4.350 0.074 0.000 0.263 536 T C 1.970 176.874 174.700 0.340 0.000 1.039 536 T CA 1.195 63.506 62.100 0.352 0.000 1.142 536 T CB -0.106 69.005 68.868 0.405 0.000 0.868 536 T HN -0.030 nan 8.240 nan 0.000 0.435 537 V N 1.261 121.303 119.914 0.213 0.000 2.255 537 V HA -0.246 3.918 4.120 0.074 0.000 0.247 537 V C 2.180 178.394 176.094 0.201 0.000 1.051 537 V CA 1.907 64.320 62.300 0.189 0.000 1.018 537 V CB -0.803 31.028 31.823 0.013 0.000 0.641 537 V HN 0.650 nan 8.190 nan 0.000 0.445 538 H N -0.030 119.100 119.070 0.101 0.000 2.390 538 H HA -0.151 4.448 4.556 0.072 0.000 0.298 538 H C 2.290 177.519 175.328 -0.165 0.000 1.106 538 H CA 1.169 57.193 56.048 -0.040 0.000 1.297 538 H CB -0.208 29.432 29.762 -0.202 0.000 1.375 538 H HN 0.475 nan 8.280 nan 0.000 0.509 539 A N 0.697 123.506 122.820 -0.018 0.000 1.986 539 A HA -0.199 4.165 4.320 0.074 0.000 0.220 539 A C 1.708 179.249 177.584 -0.071 0.000 1.171 539 A CA 1.405 53.442 52.037 -0.001 0.000 0.640 539 A CB -0.809 18.272 19.000 0.135 0.000 0.811 539 A HN 0.360 nan 8.150 nan 0.000 0.451 540 F N -0.602 119.387 119.950 0.064 0.000 2.748 540 F HA 0.066 4.637 4.527 0.075 0.000 0.299 540 F C 0.847 176.647 175.800 -0.001 0.000 1.154 540 F CA 0.755 58.788 58.000 0.054 0.000 1.446 540 F CB -0.119 38.935 39.000 0.089 0.000 1.112 540 F HN 0.351 nan 8.300 nan 0.000 0.584 541 D N 0.173 120.631 120.400 0.098 0.000 2.737 541 D HA -0.155 4.529 4.640 0.074 0.000 0.238 541 D C -2.650 173.736 176.300 0.145 0.000 1.157 541 D CA -0.156 53.829 54.000 -0.025 0.000 0.694 541 D CB -0.559 39.976 40.800 -0.442 0.000 1.021 541 D HN 0.078 nan 8.370 nan 0.000 0.420 542 P HA 0.196 nan 4.420 nan 0.000 0.271 542 P C -0.260 177.148 177.300 0.181 0.000 1.216 542 P CA -0.585 62.633 63.100 0.196 0.000 0.776 542 P CB 1.362 33.175 31.700 0.189 0.000 0.881 543 C N 5.718 125.122 119.300 0.172 0.000 2.660 543 C HA 0.320 4.824 4.460 0.074 0.000 0.336 543 C C 1.318 176.412 174.990 0.174 0.000 1.058 543 C CA -0.492 58.627 59.018 0.169 0.000 1.368 543 C CB -0.985 26.865 27.740 0.184 0.000 1.884 543 C HN 0.469 nan 8.230 nan 0.000 0.454 544 I N 3.739 124.402 120.570 0.154 0.000 2.584 544 I HA 0.042 4.256 4.170 0.074 0.000 0.255 544 I C 2.553 178.772 176.117 0.169 0.000 1.145 544 I CA 1.587 62.989 61.300 0.170 0.000 1.462 544 I CB -1.581 36.525 38.000 0.176 0.000 1.102 544 I HN 0.761 nan 8.210 nan 0.000 0.433 545 A N 0.348 123.256 122.820 0.146 0.000 1.902 545 A HA -0.229 4.135 4.320 0.074 0.000 0.217 545 A C 2.626 180.309 177.584 0.166 0.000 1.181 545 A CA 1.817 53.932 52.037 0.130 0.000 0.623 545 A CB -1.243 17.823 19.000 0.110 0.000 0.818 545 A HN 0.463 nan 8.150 nan 0.000 0.443 546 C N -1.112 118.319 119.300 0.217 0.000 2.393 546 C HA -0.091 4.414 4.460 0.074 0.000 0.276 546 C C 3.038 178.261 174.990 0.389 0.000 1.215 546 C CA 1.116 60.324 59.018 0.317 0.000 1.743 546 C CB -1.566 26.380 27.740 0.343 0.000 2.044 546 C HN 0.705 nan 8.230 nan 0.000 0.464 547 G N -0.861 108.114 108.800 0.291 0.000 2.422 547 G HA2 -0.110 3.894 3.960 0.074 0.000 0.218 547 G HA3 -0.110 3.894 3.960 0.074 0.000 0.218 547 G C 1.592 176.589 174.900 0.161 0.000 1.146 547 G CA 1.396 46.653 45.100 0.261 0.000 0.769 547 G HN 0.445 nan 8.290 nan 0.000 0.547 548 V N 1.517 121.471 119.914 0.067 0.000 2.685 548 V HA 0.105 4.269 4.120 0.074 0.000 0.244 548 V C 1.202 176.910 176.094 -0.643 0.000 1.054 548 V CA 0.723 62.948 62.300 -0.126 0.000 1.076 548 V CB -0.734 31.169 31.823 0.135 0.000 0.725 548 V HN 0.758 nan 8.190 nan 0.000 0.467 549 H N 0.000 119.085 119.070 0.025 0.000 2.539 549 H HA 0.000 4.473 4.556 -0.138 0.000 0.296 549 H CA 0.000 55.994 56.048 -0.090 0.000 1.023 549 H CB 0.000 29.718 29.762 -0.073 0.000 1.292 549 H HN 0.000 nan 8.280 nan 0.000 0.496