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 2wss_1_B DATA FIRST_RESID 23 DATA SEQUENCE VDLEETGRVL SIGDGIARVH GLRNVQAEEM VEFSSGLKGM SLNLEPDNVG DATA SEQUENCE VVVFGNDKLI KEGDIVKRTG AIVDVPVGEE LLGRVVDALG NAIDGKGPIG DATA SEQUENCE SKARRRVGLK APGIIPRISV REPMQTGIKA VDSLVPIGRG QRELIIGDRQ DATA SEQUENCE TGKTSIAIDT IINQKRFNDG TDEKKKLYCI YVAIGQKRST VAQLVKRLTD DATA SEQUENCE ADAMKYTIVV SATASDAAPL QYLAPYSGCS MGEYFRDNGK HALIIYDDLS DATA SEQUENCE KQAVAYRQMS LLLRRPPGRE AYPGDVFYLH SRLLERAAKM NDAFGGGSLT DATA SEQUENCE ALPVIETQAG DVSAYIPTNV ISITDGQIFL ETELFYKGIR PAINVGLSVS DATA SEQUENCE RVGSAAQTRA MKQVAGTMKL ELAQYREVAX XXXXXXXLDA ATQQLLSRGV DATA SEQUENCE RLTELLKQGQ YSPMAIEEQV AVIYAGVRGY LDKLEPSKIT KFENAFLSHV DATA SEQUENCE ISQHQALLGK IRTDGKISEE SDAKLKEIVT NFLAGFEA 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 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.090 176.094 -0.007 0.000 1.182 23 V CA 0.000 62.301 62.300 0.002 0.000 1.235 23 V CB 0.000 31.824 31.823 0.001 0.000 1.184 24 D N 1.097 121.490 120.400 -0.013 0.000 2.256 24 D HA 0.477 5.117 4.640 0.000 0.000 0.250 24 D C 0.152 176.427 176.300 -0.041 0.000 1.093 24 D CA -0.138 53.848 54.000 -0.024 0.000 0.882 24 D CB 1.734 42.520 40.800 -0.023 0.000 1.185 24 D HN 0.277 nan 8.370 nan 0.000 0.437 25 L N 3.198 124.388 121.223 -0.055 0.000 3.358 25 L HA 0.195 4.535 4.340 0.000 0.000 0.301 25 L C 0.739 177.549 176.870 -0.100 0.000 1.276 25 L CA 0.196 54.978 54.840 -0.096 0.000 1.028 25 L CB 0.316 42.312 42.059 -0.105 0.000 1.421 25 L HN 0.515 nan 8.230 nan 0.000 0.604 26 E N -0.602 119.556 120.200 -0.069 0.000 2.505 26 E HA 0.121 4.471 4.350 0.000 0.000 0.212 26 E C 0.130 176.700 176.600 -0.051 0.000 0.825 26 E CA 0.040 56.406 56.400 -0.058 0.000 1.333 26 E CB 1.405 31.080 29.700 -0.041 0.000 1.319 26 E HN 0.163 nan 8.360 nan 0.000 0.658 27 E N 1.141 121.312 120.200 -0.048 0.000 3.157 27 E HA 0.277 4.627 4.350 0.000 0.000 0.203 27 E C -0.741 175.828 176.600 -0.051 0.000 0.982 27 E CA 0.003 56.377 56.400 -0.043 0.000 1.217 27 E CB 1.537 31.218 29.700 -0.032 0.000 1.123 27 E HN -0.073 nan 8.360 nan 0.000 0.457 28 T N -0.946 113.569 114.554 -0.065 0.000 2.927 28 T HA 0.565 4.915 4.350 0.000 0.000 0.350 28 T C -0.938 173.712 174.700 -0.084 0.000 1.746 28 T CA -0.576 61.484 62.100 -0.068 0.000 1.081 28 T CB 1.899 70.737 68.868 -0.050 0.000 1.551 28 T HN 0.217 nan 8.240 nan 0.000 0.489 29 G N 1.329 110.084 108.800 -0.075 0.000 2.698 29 G HA2 0.736 4.696 3.960 0.000 0.000 0.293 29 G HA3 0.736 4.696 3.960 0.000 0.000 0.293 29 G C -1.666 173.225 174.900 -0.014 0.000 1.437 29 G CA -0.995 44.068 45.100 -0.062 0.000 0.852 29 G HN 0.806 nan 8.290 nan 0.000 0.499 30 R N -0.519 120.002 120.500 0.034 0.000 2.778 30 R HA 0.757 5.097 4.340 0.000 0.000 0.277 30 R C -0.784 175.575 176.300 0.098 0.000 0.977 30 R CA -0.891 55.249 56.100 0.065 0.000 0.950 30 R CB 1.936 32.276 30.300 0.067 0.000 1.165 30 R HN 0.258 nan 8.270 nan 0.000 0.474 31 V N 3.770 123.751 119.914 0.111 0.000 2.521 31 V HA -0.003 4.117 4.120 0.000 0.000 0.286 31 V C 1.506 177.653 176.094 0.088 0.000 1.034 31 V CA -0.025 62.349 62.300 0.123 0.000 1.045 31 V CB 0.593 32.506 31.823 0.151 0.000 0.974 31 V HN 0.706 nan 8.190 nan 0.000 0.480 32 L N 3.421 124.692 121.223 0.080 0.000 2.062 32 L HA 0.105 4.445 4.340 0.000 0.000 0.202 32 L C 1.015 177.903 176.870 0.030 0.000 1.079 32 L CA 1.198 56.064 54.840 0.044 0.000 0.755 32 L CB -0.118 41.959 42.059 0.030 0.000 0.913 32 L HN 0.830 nan 8.230 nan 0.000 0.445 33 S N -0.834 114.885 115.700 0.031 0.000 2.548 33 S HA 0.550 5.020 4.470 0.000 0.000 0.276 33 S C -0.932 173.678 174.600 0.016 0.000 1.129 33 S CA -0.672 57.537 58.200 0.016 0.000 0.931 33 S CB 2.616 65.819 63.200 0.004 0.000 1.068 33 S HN 0.105 nan 8.310 nan 0.000 0.480 34 I N 2.969 123.540 120.570 0.001 0.000 2.466 34 I HA 0.754 4.924 4.170 0.000 0.000 0.279 34 I C 0.274 176.375 176.117 -0.028 0.000 1.033 34 I CA 0.013 61.304 61.300 -0.016 0.000 1.123 34 I CB 0.752 38.732 38.000 -0.033 0.000 1.237 34 I HN 0.945 nan 8.210 nan 0.000 0.460 35 G N 4.397 113.179 108.800 -0.029 0.000 2.667 35 G HA2 0.115 4.075 3.960 0.000 0.000 0.209 35 G HA3 0.115 4.075 3.960 0.000 0.000 0.209 35 G C -0.144 174.733 174.900 -0.039 0.000 1.963 35 G CA -0.203 44.879 45.100 -0.031 0.000 0.728 35 G HN 0.396 nan 8.290 nan 0.000 0.807 36 D N 1.522 121.898 120.400 -0.039 0.000 2.826 36 D HA 0.303 4.943 4.640 0.000 0.000 0.247 36 D C 1.554 177.821 176.300 -0.055 0.000 1.238 36 D CA 0.985 54.958 54.000 -0.045 0.000 0.894 36 D CB -0.373 40.400 40.800 -0.046 0.000 1.100 36 D HN 0.725 nan 8.370 nan 0.000 0.453 37 G N 0.578 109.343 108.800 -0.058 0.000 2.162 37 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 37 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 37 G C 0.207 175.062 174.900 -0.075 0.000 0.976 37 G CA 0.037 45.094 45.100 -0.071 0.000 0.655 37 G HN 0.393 nan 8.290 nan 0.000 0.533 38 I N 0.354 120.891 120.570 -0.056 0.000 2.362 38 I HA 0.751 4.921 4.170 0.000 0.000 0.289 38 I C 0.465 176.574 176.117 -0.013 0.000 0.994 38 I CA -1.009 60.268 61.300 -0.038 0.000 1.158 38 I CB 1.800 39.780 38.000 -0.035 0.000 1.315 38 I HN 0.326 nan 8.210 nan 0.000 0.451 39 A N 6.533 129.365 122.820 0.021 0.000 2.320 39 A HA 0.633 4.953 4.320 0.000 0.000 0.287 39 A C 0.136 177.766 177.584 0.077 0.000 1.181 39 A CA -0.698 51.377 52.037 0.065 0.000 0.831 39 A CB 0.288 19.378 19.000 0.151 0.000 1.102 39 A HN 0.629 nan 8.150 nan 0.000 0.513 40 R N 2.155 122.690 120.500 0.059 0.000 2.202 40 R HA 0.380 4.720 4.340 0.000 0.000 0.334 40 R C -0.413 175.936 176.300 0.082 0.000 1.036 40 R CA -0.224 55.910 56.100 0.057 0.000 0.878 40 R CB 0.811 31.133 30.300 0.036 0.000 1.067 40 R HN 0.560 nan 8.270 nan 0.000 0.457 41 V N 0.466 120.430 119.914 0.083 0.000 2.713 41 V HA 0.345 4.465 4.120 0.000 0.000 0.307 41 V C -0.143 176.022 176.094 0.119 0.000 1.052 41 V CA -1.062 61.292 62.300 0.089 0.000 0.967 41 V CB 1.620 33.465 31.823 0.037 0.000 1.019 41 V HN 0.686 nan 8.190 nan 0.000 0.459 42 H N 0.964 120.040 119.070 0.010 0.000 2.466 42 H HA 0.771 5.327 4.556 0.000 0.000 0.338 42 H C 0.248 175.573 175.328 -0.004 0.000 1.091 42 H CA 0.900 56.950 56.048 0.003 0.000 1.207 42 H CB 1.187 30.952 29.762 0.006 0.000 1.466 42 H HN 1.333 nan 8.280 nan 0.000 0.493 43 G N 2.833 111.342 108.800 -0.484 0.000 2.358 43 G HA2 -0.123 3.837 3.960 0.000 0.000 0.198 43 G HA3 -0.123 3.837 3.960 0.000 0.000 0.198 43 G C -0.771 174.022 174.900 -0.179 0.000 1.220 43 G CA -0.540 44.359 45.100 -0.334 0.000 1.187 43 G HN 1.021 nan 8.290 nan 0.000 0.544 44 L N 0.272 121.422 121.223 -0.123 0.000 3.943 44 L HA -0.215 4.125 4.340 0.000 0.000 0.529 44 L C 2.117 178.944 176.870 -0.072 0.000 1.173 44 L CA 0.555 55.344 54.840 -0.085 0.000 0.737 44 L CB -0.713 41.300 42.059 -0.076 0.000 1.321 44 L HN 0.631 nan 8.230 nan 0.000 0.794 45 R N 0.810 121.267 120.500 -0.072 0.000 2.062 45 R HA -0.006 4.334 4.340 0.000 0.000 0.226 45 R C 1.613 177.893 176.300 -0.034 0.000 1.125 45 R CA 1.407 57.475 56.100 -0.054 0.000 0.966 45 R CB -0.246 30.022 30.300 -0.053 0.000 0.861 45 R HN 0.594 nan 8.270 nan 0.000 0.433 46 N N 0.635 119.315 118.700 -0.033 0.000 2.409 46 N HA -0.059 4.681 4.740 0.000 0.000 0.179 46 N C 0.660 176.158 175.510 -0.019 0.000 1.032 46 N CA 0.119 53.155 53.050 -0.022 0.000 0.898 46 N CB -0.106 38.368 38.487 -0.021 0.000 0.971 46 N HN -0.068 nan 8.380 nan 0.000 0.441 47 V N 2.513 122.411 119.914 -0.026 0.000 2.814 47 V HA -0.118 4.002 4.120 0.000 0.000 0.307 47 V C 0.284 176.372 176.094 -0.010 0.000 1.089 47 V CA 0.218 62.505 62.300 -0.020 0.000 1.212 47 V CB 0.412 32.217 31.823 -0.030 0.000 0.912 47 V HN 0.350 nan 8.190 nan 0.000 0.497 48 Q N 5.297 125.096 119.800 -0.002 0.000 2.204 48 Q HA 0.756 5.096 4.340 0.000 0.000 0.254 48 Q C -0.068 175.940 176.000 0.013 0.000 0.981 48 Q CA -0.629 55.178 55.803 0.005 0.000 0.897 48 Q CB 1.192 29.934 28.738 0.008 0.000 1.273 48 Q HN 0.893 nan 8.270 nan 0.000 0.464 49 A N 1.823 124.653 122.820 0.017 0.000 2.563 49 A HA -0.018 4.302 4.320 0.000 0.000 0.256 49 A C 0.055 177.659 177.584 0.034 0.000 1.056 49 A CA 0.581 52.633 52.037 0.025 0.000 0.775 49 A CB -0.818 18.196 19.000 0.024 0.000 0.973 49 A HN 0.896 nan 8.150 nan 0.000 0.516 50 E N -0.041 120.187 120.200 0.046 0.000 3.169 50 E HA -0.165 4.185 4.350 0.000 0.000 0.305 50 E C -0.044 176.596 176.600 0.067 0.000 0.912 50 E CA 0.950 57.390 56.400 0.066 0.000 1.029 50 E CB -1.612 28.124 29.700 0.059 0.000 1.514 50 E HN 0.941 nan 8.360 nan 0.000 0.412 51 E N 1.059 121.291 120.200 0.053 0.000 2.227 51 E HA 0.359 4.709 4.350 0.000 0.000 0.282 51 E C -0.166 176.472 176.600 0.062 0.000 1.015 51 E CA -0.605 55.822 56.400 0.045 0.000 0.823 51 E CB 0.860 30.572 29.700 0.020 0.000 1.081 51 E HN 0.132 nan 8.360 nan 0.000 0.396 52 M N 6.236 125.880 119.600 0.073 0.000 2.364 52 M HA 0.038 4.518 4.480 0.000 0.000 0.342 52 M C -0.478 175.849 176.300 0.045 0.000 1.601 52 M CA -0.238 55.121 55.300 0.100 0.000 1.156 52 M CB 0.236 32.892 32.600 0.093 0.000 1.912 52 M HN 0.400 nan 8.290 nan 0.000 0.460 53 V N 2.235 122.159 119.914 0.017 0.000 3.403 53 V HA 0.650 4.770 4.120 0.000 0.000 0.305 53 V C -0.441 175.596 176.094 -0.095 0.000 1.060 53 V CA -0.596 61.652 62.300 -0.086 0.000 1.053 53 V CB 1.580 33.283 31.823 -0.199 0.000 1.198 53 V HN 0.902 nan 8.190 nan 0.000 0.447 54 E N -0.657 119.421 120.200 -0.204 0.000 2.356 54 E HA 0.572 4.922 4.350 0.000 0.000 0.275 54 E C -1.896 174.557 176.600 -0.245 0.000 0.904 54 E CA -0.748 55.585 56.400 -0.113 0.000 0.757 54 E CB 2.118 31.809 29.700 -0.016 0.000 1.232 54 E HN 0.606 nan 8.360 nan 0.000 0.442 55 F N 1.109 121.084 119.950 0.040 0.000 2.497 55 F HA 0.291 4.818 4.527 0.000 0.000 0.331 55 F C 1.639 177.456 175.800 0.028 0.000 1.060 55 F CA -0.407 57.612 58.000 0.032 0.000 0.989 55 F CB 1.783 40.803 39.000 0.033 0.000 1.245 55 F HN 0.528 nan 8.300 nan 0.000 0.486 56 S N 0.109 115.955 115.700 0.244 0.000 2.369 56 S HA -0.245 4.225 4.470 0.000 0.000 0.225 56 S C 2.103 176.777 174.600 0.124 0.000 1.043 56 S CA 1.986 60.269 58.200 0.139 0.000 1.074 56 S CB -0.619 62.652 63.200 0.119 0.000 0.962 56 S HN 0.675 nan 8.310 nan 0.000 0.433 57 S N 0.463 116.243 115.700 0.133 0.000 2.400 57 S HA -0.066 4.404 4.470 0.000 0.000 0.234 57 S C 1.877 176.529 174.600 0.088 0.000 1.049 57 S CA 1.453 59.705 58.200 0.086 0.000 1.039 57 S CB -0.756 62.475 63.200 0.051 0.000 0.856 57 S HN 0.952 nan 8.310 nan 0.000 0.465 58 G N -0.320 108.554 108.800 0.123 0.000 2.255 58 G HA2 -0.172 3.788 3.960 0.000 0.000 0.196 58 G HA3 -0.172 3.788 3.960 0.000 0.000 0.196 58 G C 0.047 175.029 174.900 0.137 0.000 0.998 58 G CA -0.173 44.990 45.100 0.106 0.000 0.656 58 G HN 0.408 nan 8.290 nan 0.000 0.490 59 L N 1.507 122.831 121.223 0.168 0.000 2.485 59 L HA 0.281 4.621 4.340 0.000 0.000 0.275 59 L C 0.677 177.754 176.870 0.345 0.000 1.207 59 L CA 0.514 55.473 54.840 0.198 0.000 0.855 59 L CB 0.501 42.616 42.059 0.093 0.000 1.114 59 L HN 0.148 nan 8.230 nan 0.000 0.485 60 K N 2.341 122.935 120.400 0.325 0.000 2.185 60 K HA 0.726 5.046 4.320 0.000 0.000 0.240 60 K C -0.072 176.833 176.600 0.507 0.000 0.983 60 K CA -0.634 55.876 56.287 0.372 0.000 0.873 60 K CB 2.078 34.733 32.500 0.259 0.000 1.118 60 K HN 0.724 nan 8.250 nan 0.000 0.441 61 G N 0.296 109.373 108.800 0.463 0.000 2.870 61 G HA2 0.646 4.606 3.960 0.000 0.000 0.299 61 G HA3 0.646 4.606 3.960 0.000 0.000 0.299 61 G C -1.703 173.371 174.900 0.290 0.000 1.324 61 G CA -0.638 44.686 45.100 0.373 0.000 0.808 61 G HN 0.448 nan 8.290 nan 0.000 0.535 62 M N 1.278 120.951 119.600 0.122 0.000 2.206 62 M HA 0.382 4.862 4.480 0.000 0.000 0.272 62 M C -0.734 175.604 176.300 0.063 0.000 1.012 62 M CA -0.483 54.904 55.300 0.145 0.000 0.986 62 M CB 1.803 34.523 32.600 0.200 0.000 1.740 62 M HN 0.463 nan 8.290 nan 0.000 0.472 63 S N 4.216 119.948 115.700 0.054 0.000 2.544 63 S HA 0.128 4.598 4.470 0.000 0.000 0.290 63 S C 0.283 174.906 174.600 0.037 0.000 1.276 63 S CA -0.261 57.957 58.200 0.030 0.000 1.075 63 S CB 1.037 64.249 63.200 0.019 0.000 0.849 63 S HN 0.709 nan 8.310 nan 0.000 0.494 64 L N 3.554 124.791 121.223 0.023 0.000 2.746 64 L HA 0.440 4.780 4.340 0.000 0.000 0.230 64 L C 0.069 176.949 176.870 0.018 0.000 1.034 64 L CA 0.691 55.545 54.840 0.024 0.000 0.922 64 L CB 0.024 42.087 42.059 0.006 0.000 1.496 64 L HN 0.585 nan 8.230 nan 0.000 0.498 65 N N 0.643 119.349 118.700 0.011 0.000 2.457 65 N HA 0.445 5.185 4.740 0.000 0.000 0.250 65 N C -1.280 174.237 175.510 0.012 0.000 0.982 65 N CA -0.292 52.764 53.050 0.010 0.000 0.941 65 N CB 0.640 39.130 38.487 0.005 0.000 1.120 65 N HN 0.151 nan 8.380 nan 0.000 0.505 66 L N 3.121 124.351 121.223 0.012 0.000 2.321 66 L HA 0.358 4.698 4.340 0.000 0.000 0.272 66 L C -0.099 176.777 176.870 0.011 0.000 1.050 66 L CA -0.236 54.611 54.840 0.011 0.000 0.893 66 L CB 0.566 42.630 42.059 0.009 0.000 1.272 66 L HN 0.497 nan 8.230 nan 0.000 0.435 67 E N 2.833 123.042 120.200 0.014 0.000 2.232 67 E HA 0.314 4.664 4.350 0.000 0.000 0.264 67 E C -1.637 174.974 176.600 0.019 0.000 0.973 67 E CA -1.798 54.611 56.400 0.015 0.000 0.849 67 E CB 1.654 31.364 29.700 0.015 0.000 1.198 67 E HN 0.205 nan 8.360 nan 0.000 0.407 68 P HA -0.265 nan 4.420 nan 0.000 0.212 68 P C 0.787 178.110 177.300 0.039 0.000 1.174 68 P CA 1.682 64.796 63.100 0.023 0.000 0.934 68 P CB 0.109 31.821 31.700 0.019 0.000 0.791 69 D N -1.337 119.092 120.400 0.049 0.000 2.183 69 D HA -0.049 4.591 4.640 0.000 0.000 0.205 69 D C 0.702 177.080 176.300 0.130 0.000 0.962 69 D CA 0.715 54.768 54.000 0.088 0.000 0.849 69 D CB -0.947 39.887 40.800 0.057 0.000 0.978 69 D HN 0.378 nan 8.370 nan 0.000 0.488 70 N N -0.550 118.199 118.700 0.082 0.000 2.457 70 N HA 0.415 5.155 4.740 0.000 0.000 0.290 70 N C -1.495 174.043 175.510 0.047 0.000 1.232 70 N CA -0.980 52.120 53.050 0.083 0.000 0.852 70 N CB 2.356 40.882 38.487 0.065 0.000 1.313 70 N HN -0.178 nan 8.380 nan 0.000 0.522 71 V N 0.025 119.963 119.914 0.040 0.000 2.444 71 V HA 0.644 4.764 4.120 0.000 0.000 0.294 71 V C 0.489 176.598 176.094 0.026 0.000 1.022 71 V CA -0.897 61.416 62.300 0.022 0.000 0.850 71 V CB 1.227 33.053 31.823 0.005 0.000 0.992 71 V HN 0.909 nan 8.190 nan 0.000 0.426 72 G N 3.831 112.642 108.800 0.019 0.000 2.351 72 G HA2 0.469 4.429 3.960 0.000 0.000 0.287 72 G HA3 0.469 4.429 3.960 0.000 0.000 0.287 72 G C -0.587 174.324 174.900 0.018 0.000 1.159 72 G CA -0.125 44.986 45.100 0.017 0.000 0.929 72 G HN 0.527 nan 8.290 nan 0.000 0.435 73 V N 4.212 124.149 119.914 0.040 0.000 2.370 73 V HA 0.151 4.271 4.120 0.000 0.000 0.283 73 V C 0.431 176.534 176.094 0.015 0.000 1.023 73 V CA -0.693 61.639 62.300 0.055 0.000 0.857 73 V CB 1.602 33.505 31.823 0.134 0.000 0.985 73 V HN 0.512 nan 8.190 nan 0.000 0.443 74 V N 6.559 126.431 119.914 -0.070 0.000 2.521 74 V HA 0.126 4.246 4.120 0.000 0.000 0.286 74 V C 0.264 176.193 176.094 -0.275 0.000 1.034 74 V CA 0.030 62.210 62.300 -0.200 0.000 1.045 74 V CB 1.424 33.060 31.823 -0.312 0.000 0.974 74 V HN 0.612 nan 8.190 nan 0.000 0.480 75 V N 6.338 126.111 119.914 -0.234 0.000 2.439 75 V HA 0.338 4.458 4.120 0.000 0.000 0.282 75 V C 0.013 175.967 176.094 -0.233 0.000 1.039 75 V CA -0.304 61.890 62.300 -0.176 0.000 0.913 75 V CB 1.186 32.908 31.823 -0.169 0.000 0.983 75 V HN 0.720 nan 8.190 nan 0.000 0.460 76 F N 4.132 124.142 119.950 0.100 0.000 2.640 76 F HA 0.633 5.160 4.527 -0.000 0.000 0.331 76 F C 1.084 176.922 175.800 0.063 0.000 1.200 76 F CA 0.332 58.389 58.000 0.095 0.000 1.278 76 F CB 0.487 39.555 39.000 0.113 0.000 1.571 76 F HN 0.762 nan 8.300 nan 0.000 0.576 77 G N 0.400 109.286 108.800 0.143 0.000 2.336 77 G HA2 -0.024 3.936 3.960 0.000 0.000 0.286 77 G HA3 -0.024 3.936 3.960 0.000 0.000 0.286 77 G C -1.764 173.143 174.900 0.012 0.000 1.269 77 G CA -1.119 44.031 45.100 0.082 0.000 0.873 77 G HN 0.030 nan 8.290 nan 0.000 0.494 78 N N 1.832 120.529 118.700 -0.005 0.000 2.402 78 N HA 0.196 4.936 4.740 0.000 0.000 0.252 78 N C 0.310 175.775 175.510 -0.074 0.000 1.118 78 N CA -0.081 52.952 53.050 -0.028 0.000 0.945 78 N CB 0.567 39.045 38.487 -0.015 0.000 1.147 78 N HN 0.473 nan 8.380 nan 0.000 0.495 79 D N 2.765 123.110 120.400 -0.092 0.000 2.663 79 D HA -0.064 4.576 4.640 0.000 0.000 0.243 79 D C 0.927 177.166 176.300 -0.102 0.000 1.218 79 D CA 0.017 53.935 54.000 -0.137 0.000 0.846 79 D CB 0.099 40.813 40.800 -0.143 0.000 1.014 79 D HN 0.697 nan 8.370 nan 0.000 0.476 80 K N 0.514 120.868 120.400 -0.077 0.000 2.202 80 K HA -0.023 4.297 4.320 0.000 0.000 0.201 80 K C 1.903 178.465 176.600 -0.063 0.000 1.051 80 K CA -0.027 56.226 56.287 -0.057 0.000 0.977 80 K CB -0.278 32.200 32.500 -0.036 0.000 0.792 80 K HN 0.106 nan 8.250 nan 0.000 0.469 81 L N 1.521 122.700 121.223 -0.073 0.000 2.261 81 L HA 0.016 4.356 4.340 0.000 0.000 0.216 81 L C 1.147 177.961 176.870 -0.093 0.000 1.114 81 L CA 0.557 55.356 54.840 -0.068 0.000 0.777 81 L CB -0.566 41.455 42.059 -0.065 0.000 0.910 81 L HN 0.157 nan 8.230 nan 0.000 0.440 82 I N 1.320 121.799 120.570 -0.152 0.000 2.311 82 I HA 0.047 4.217 4.170 0.000 0.000 0.297 82 I C 0.638 176.709 176.117 -0.077 0.000 1.131 82 I CA 0.137 61.328 61.300 -0.180 0.000 1.289 82 I CB 0.238 38.024 38.000 -0.355 0.000 1.446 82 I HN 0.128 nan 8.210 nan 0.000 0.524 83 K N 5.044 125.428 120.400 -0.026 0.000 2.102 83 K HA 0.174 4.494 4.320 0.000 0.000 0.244 83 K C 0.327 176.939 176.600 0.020 0.000 1.021 83 K CA -0.542 55.744 56.287 -0.002 0.000 0.913 83 K CB 0.847 33.353 32.500 0.009 0.000 1.062 83 K HN 0.488 nan 8.250 nan 0.000 0.485 84 E N 0.309 120.521 120.200 0.019 0.000 2.360 84 E HA 0.070 4.420 4.350 0.000 0.000 0.269 84 E C -0.077 176.549 176.600 0.043 0.000 1.022 84 E CA 0.471 56.890 56.400 0.031 0.000 0.887 84 E CB 0.290 30.002 29.700 0.019 0.000 0.990 84 E HN 0.741 nan 8.360 nan 0.000 0.426 85 G N 3.913 112.748 108.800 0.059 0.000 2.298 85 G HA2 -0.211 3.749 3.960 0.000 0.000 0.287 85 G HA3 -0.211 3.749 3.960 0.000 0.000 0.287 85 G C -0.704 174.238 174.900 0.070 0.000 1.075 85 G CA 0.263 45.400 45.100 0.062 0.000 0.960 85 G HN 0.626 nan 8.290 nan 0.000 0.502 86 D N -0.226 120.233 120.400 0.099 0.000 2.193 86 D HA 0.528 5.168 4.640 0.000 0.000 0.249 86 D C 1.536 177.900 176.300 0.107 0.000 1.034 86 D CA -0.520 53.549 54.000 0.114 0.000 0.902 86 D CB 0.992 41.890 40.800 0.164 0.000 1.182 86 D HN 0.598 nan 8.370 nan 0.000 0.436 87 I N -1.313 119.304 120.570 0.078 0.000 2.710 87 I HA 0.235 4.405 4.170 0.000 0.000 0.286 87 I C -0.511 175.607 176.117 0.003 0.000 1.181 87 I CA -0.289 61.033 61.300 0.037 0.000 1.430 87 I CB 0.195 38.211 38.000 0.026 0.000 1.367 87 I HN -0.127 nan 8.210 nan 0.000 0.577 88 V N 5.236 125.108 119.914 -0.071 0.000 2.462 88 V HA 0.353 4.473 4.120 0.000 0.000 0.288 88 V C -0.095 175.903 176.094 -0.160 0.000 1.020 88 V CA -0.792 61.382 62.300 -0.209 0.000 0.857 88 V CB 0.987 32.623 31.823 -0.311 0.000 1.013 88 V HN 0.718 nan 8.190 nan 0.000 0.431 89 K N 3.327 123.645 120.400 -0.137 0.000 2.144 89 K HA 0.601 4.921 4.320 0.000 0.000 0.270 89 K C 0.400 176.940 176.600 -0.099 0.000 1.005 89 K CA -0.669 55.564 56.287 -0.091 0.000 0.932 89 K CB 1.532 34.000 32.500 -0.054 0.000 1.021 89 K HN 0.534 nan 8.250 nan 0.000 0.462 90 R N -0.082 120.376 120.500 -0.071 0.000 2.896 90 R HA 0.054 4.394 4.340 0.000 0.000 0.283 90 R C 0.907 177.186 176.300 -0.036 0.000 1.201 90 R CA 0.697 56.764 56.100 -0.054 0.000 1.178 90 R CB 0.284 30.561 30.300 -0.039 0.000 1.152 90 R HN 0.898 nan 8.270 nan 0.000 0.590 91 T N -4.607 109.934 114.554 -0.020 0.000 3.191 91 T HA 0.165 4.515 4.350 0.000 0.000 0.285 91 T C 1.168 175.867 174.700 -0.003 0.000 0.887 91 T CA 0.241 62.336 62.100 -0.008 0.000 0.881 91 T CB 0.696 69.564 68.868 0.000 0.000 1.217 91 T HN 0.800 nan 8.240 nan 0.000 0.591 92 G N 1.913 110.711 108.800 -0.004 0.000 2.228 92 G HA2 -0.122 3.838 3.960 0.000 0.000 0.270 92 G HA3 -0.122 3.838 3.960 0.000 0.000 0.270 92 G C 0.403 175.307 174.900 0.006 0.000 0.976 92 G CA 0.106 45.206 45.100 -0.000 0.000 0.636 92 G HN 1.550 nan 8.290 nan 0.000 0.542 93 A N 1.219 124.045 122.820 0.009 0.000 2.302 93 A HA 0.650 4.970 4.320 0.000 0.000 0.295 93 A C 0.800 178.396 177.584 0.020 0.000 1.235 93 A CA -0.526 51.519 52.037 0.013 0.000 0.876 93 A CB 0.312 19.320 19.000 0.013 0.000 1.133 93 A HN 0.474 nan 8.150 nan 0.000 0.533 94 I N 2.561 123.144 120.570 0.020 0.000 2.872 94 I HA -0.058 4.112 4.170 0.000 0.000 0.291 94 I C 0.858 176.992 176.117 0.028 0.000 1.216 94 I CA 0.226 61.542 61.300 0.027 0.000 1.424 94 I CB 0.389 38.403 38.000 0.022 0.000 1.351 94 I HN 0.382 nan 8.210 nan 0.000 0.592 95 V N 6.642 126.581 119.914 0.043 0.000 2.584 95 V HA -0.020 4.100 4.120 0.000 0.000 0.303 95 V C 0.154 176.245 176.094 -0.004 0.000 1.035 95 V CA 0.348 62.665 62.300 0.029 0.000 1.172 95 V CB -0.160 31.702 31.823 0.065 0.000 0.896 95 V HN 0.907 nan 8.190 nan 0.000 0.486 96 D N 3.660 124.046 120.400 -0.022 0.000 2.655 96 D HA 0.573 5.213 4.640 0.000 0.000 0.229 96 D C -0.724 175.555 176.300 -0.034 0.000 1.229 96 D CA -0.552 53.436 54.000 -0.020 0.000 0.807 96 D CB 2.036 42.835 40.800 -0.002 0.000 1.514 96 D HN 0.454 nan 8.370 nan 0.000 0.444 97 V N -3.687 116.214 119.914 -0.022 0.000 2.919 97 V HA 0.767 4.887 4.120 0.000 0.000 0.316 97 V C -2.759 173.329 176.094 -0.010 0.000 1.077 97 V CA -2.414 59.871 62.300 -0.025 0.000 0.977 97 V CB 1.688 33.497 31.823 -0.024 0.000 1.039 97 V HN 0.472 nan 8.190 nan 0.000 0.441 98 P HA 0.304 nan 4.420 nan 0.000 0.271 98 P C -0.581 176.704 177.300 -0.026 0.000 1.220 98 P CA 0.180 63.268 63.100 -0.019 0.000 0.768 98 P CB 1.070 32.757 31.700 -0.022 0.000 0.848 99 V N 1.405 121.292 119.914 -0.046 0.000 3.113 99 V HA 0.980 5.100 4.120 0.000 0.000 0.316 99 V C 0.503 176.423 176.094 -0.290 0.000 1.125 99 V CA -0.360 61.882 62.300 -0.098 0.000 1.026 99 V CB 1.434 33.250 31.823 -0.012 0.000 1.080 99 V HN 0.974 nan 8.190 nan 0.000 0.444 100 G N 0.283 108.728 108.800 -0.591 0.000 2.357 100 G HA2 0.017 3.977 3.960 0.000 0.000 0.643 100 G HA3 0.017 3.977 3.960 0.000 0.000 0.643 100 G C -0.100 174.502 174.900 -0.497 0.000 1.358 100 G CA -0.138 44.357 45.100 -1.009 0.000 0.986 100 G HN 0.629 nan 8.290 nan 0.000 0.620 101 E N -0.008 119.931 120.200 -0.435 0.000 2.273 101 E HA -0.161 4.189 4.350 0.000 0.000 0.198 101 E C 1.967 178.586 176.600 0.032 0.000 1.002 101 E CA 1.715 58.071 56.400 -0.072 0.000 0.828 101 E CB 0.108 29.791 29.700 -0.029 0.000 0.747 101 E HN 0.641 nan 8.360 nan 0.000 0.491 102 E N 0.576 120.755 120.200 -0.035 0.000 2.268 102 E HA -0.107 4.243 4.350 0.000 0.000 0.195 102 E C 1.919 178.530 176.600 0.018 0.000 0.995 102 E CA 0.475 56.874 56.400 -0.002 0.000 0.836 102 E CB -0.126 29.559 29.700 -0.024 0.000 0.763 102 E HN 0.228 nan 8.360 nan 0.000 0.491 103 L N 0.067 121.304 121.223 0.023 0.000 2.240 103 L HA 0.013 4.353 4.340 0.000 0.000 0.211 103 L C 0.504 177.406 176.870 0.053 0.000 1.106 103 L CA -0.067 54.791 54.840 0.030 0.000 0.793 103 L CB -0.241 41.831 42.059 0.022 0.000 0.927 103 L HN 0.086 nan 8.230 nan 0.000 0.446 104 L N 0.160 121.447 121.223 0.107 0.000 2.581 104 L HA -0.068 4.272 4.340 0.000 0.000 0.299 104 L C 1.575 178.474 176.870 0.048 0.000 1.261 104 L CA 1.246 56.151 54.840 0.107 0.000 0.866 104 L CB -0.298 41.883 42.059 0.205 0.000 1.113 104 L HN 0.368 nan 8.230 nan 0.000 0.514 105 G N 0.671 109.474 108.800 0.006 0.000 2.257 105 G HA2 -0.256 3.705 3.960 0.000 0.000 0.267 105 G HA3 -0.256 3.705 3.960 0.000 0.000 0.267 105 G C 0.412 175.302 174.900 -0.017 0.000 0.984 105 G CA -0.023 45.066 45.100 -0.019 0.000 0.626 105 G HN 0.447 nan 8.290 nan 0.000 0.540 106 R N -0.234 120.263 120.500 -0.005 0.000 2.668 106 R HA 0.661 5.001 4.340 0.000 0.000 0.279 106 R C -0.198 176.099 176.300 -0.004 0.000 0.976 106 R CA -0.759 55.339 56.100 -0.003 0.000 0.978 106 R CB 1.701 32.003 30.300 0.004 0.000 1.133 106 R HN 0.152 nan 8.270 nan 0.000 0.484 107 V N 2.903 122.816 119.914 -0.001 0.000 2.394 107 V HA 0.415 4.535 4.120 0.000 0.000 0.282 107 V C 0.104 176.203 176.094 0.009 0.000 1.031 107 V CA -0.633 61.671 62.300 0.007 0.000 0.881 107 V CB 1.506 33.333 31.823 0.007 0.000 0.982 107 V HN 0.600 nan 8.190 nan 0.000 0.451 108 V N 1.767 121.688 119.914 0.012 0.000 2.925 108 V HA 0.768 4.888 4.120 0.000 0.000 0.311 108 V C -0.455 175.646 176.094 0.012 0.000 1.104 108 V CA -0.989 61.317 62.300 0.009 0.000 0.954 108 V CB 2.065 33.890 31.823 0.003 0.000 1.022 108 V HN 0.835 nan 8.190 nan 0.000 0.427 109 D N 3.379 123.786 120.400 0.012 0.000 2.346 109 D HA 0.435 5.075 4.640 0.000 0.000 0.249 109 D C 1.149 177.449 176.300 -0.000 0.000 1.308 109 D CA 0.286 54.294 54.000 0.014 0.000 0.987 109 D CB 0.830 41.643 40.800 0.022 0.000 1.114 109 D HN 0.926 nan 8.370 nan 0.000 0.529 110 A N -0.707 122.112 122.820 -0.003 0.000 2.209 110 A HA 0.059 4.379 4.320 0.000 0.000 0.212 110 A C 1.945 179.482 177.584 -0.078 0.000 1.158 110 A CA 0.368 52.387 52.037 -0.029 0.000 0.742 110 A CB -0.691 18.301 19.000 -0.013 0.000 0.790 110 A HN 0.551 nan 8.150 nan 0.000 0.472 111 L N -2.057 119.123 121.223 -0.072 0.000 2.585 111 L HA 0.225 4.565 4.340 0.000 0.000 0.226 111 L C 1.773 178.611 176.870 -0.053 0.000 1.113 111 L CA 0.679 55.460 54.840 -0.099 0.000 0.876 111 L CB 0.122 42.131 42.059 -0.084 0.000 1.072 111 L HN 0.554 nan 8.230 nan 0.000 0.468 112 G N -0.259 108.523 108.800 -0.032 0.000 2.254 112 G HA2 -0.249 3.711 3.960 0.000 0.000 0.225 112 G HA3 -0.249 3.711 3.960 0.000 0.000 0.225 112 G C 0.297 175.192 174.900 -0.008 0.000 1.003 112 G CA -0.319 44.770 45.100 -0.019 0.000 0.622 112 G HN 0.398 nan 8.290 nan 0.000 0.507 113 N N 1.431 120.129 118.700 -0.004 0.000 2.345 113 N HA 0.366 5.106 4.740 0.000 0.000 0.243 113 N C 0.482 175.996 175.510 0.006 0.000 1.246 113 N CA 0.884 53.937 53.050 0.004 0.000 0.863 113 N CB 0.653 39.147 38.487 0.011 0.000 1.096 113 N HN 0.752 nan 8.380 nan 0.000 0.446 114 A N 1.802 124.626 122.820 0.007 0.000 2.301 114 A HA 0.351 4.671 4.320 0.000 0.000 0.298 114 A C 1.124 178.714 177.584 0.010 0.000 1.185 114 A CA -0.661 51.380 52.037 0.007 0.000 0.830 114 A CB 0.005 19.009 19.000 0.005 0.000 1.112 114 A HN 0.792 nan 8.150 nan 0.000 0.508 115 I N -0.310 120.267 120.570 0.011 0.000 4.081 115 I HA 0.227 4.397 4.170 0.000 0.000 0.333 115 I C 0.317 176.439 176.117 0.010 0.000 1.413 115 I CA 0.128 61.435 61.300 0.013 0.000 1.110 115 I CB 0.280 38.290 38.000 0.017 0.000 1.082 115 I HN 0.515 nan 8.210 nan 0.000 0.402 116 D N 1.328 121.732 120.400 0.006 0.000 2.328 116 D HA 0.121 4.761 4.640 0.000 0.000 0.221 116 D C 1.666 177.967 176.300 0.001 0.000 1.072 116 D CA 0.566 54.568 54.000 0.002 0.000 0.850 116 D CB 0.135 40.934 40.800 -0.002 0.000 0.922 116 D HN 0.461 nan 8.370 nan 0.000 0.516 117 G N 0.859 109.661 108.800 0.004 0.000 2.196 117 G HA2 -0.379 3.581 3.960 0.000 0.000 0.268 117 G HA3 -0.379 3.581 3.960 0.000 0.000 0.268 117 G C 0.310 175.211 174.900 0.002 0.000 0.975 117 G CA 0.474 45.576 45.100 0.003 0.000 0.648 117 G HN 0.473 nan 8.290 nan 0.000 0.538 118 K N 1.516 121.916 120.400 0.001 0.000 2.127 118 K HA 0.446 4.766 4.320 0.000 0.000 0.261 118 K C 1.427 178.028 176.600 0.002 0.000 1.129 118 K CA 0.238 56.525 56.287 0.000 0.000 0.993 118 K CB 0.102 32.601 32.500 -0.002 0.000 1.410 118 K HN 1.041 nan 8.250 nan 0.000 0.380 119 G N 4.205 113.007 108.800 0.003 0.000 2.591 119 G HA2 -0.280 3.680 3.960 0.000 0.000 0.278 119 G HA3 -0.280 3.680 3.960 0.000 0.000 0.278 119 G C -2.481 172.422 174.900 0.005 0.000 1.293 119 G CA -0.711 44.391 45.100 0.004 0.000 0.930 119 G HN 0.462 nan 8.290 nan 0.000 0.562 120 P HA 0.718 nan 4.420 nan 0.000 0.291 120 P C -0.588 176.714 177.300 0.003 0.000 1.304 120 P CA -1.010 62.092 63.100 0.004 0.000 0.929 120 P CB 1.129 32.832 31.700 0.005 0.000 1.317 121 I N -0.005 120.566 120.570 0.001 0.000 2.339 121 I HA 0.400 4.570 4.170 0.000 0.000 0.290 121 I C 1.221 177.335 176.117 -0.004 0.000 0.994 121 I CA -0.576 60.723 61.300 -0.001 0.000 1.191 121 I CB 1.367 39.364 38.000 -0.004 0.000 1.343 121 I HN 0.407 nan 8.210 nan 0.000 0.458 122 G N 4.207 113.005 108.800 -0.004 0.000 3.471 122 G HA2 0.028 3.988 3.960 0.000 0.000 0.254 122 G HA3 0.028 3.988 3.960 0.000 0.000 0.254 122 G C 0.517 175.410 174.900 -0.013 0.000 1.199 122 G CA -0.170 44.927 45.100 -0.005 0.000 1.683 122 G HN 0.614 nan 8.290 nan 0.000 0.625 123 S N -0.242 115.447 115.700 -0.018 0.000 2.563 123 S HA 0.122 4.592 4.470 0.000 0.000 0.284 123 S C 1.382 175.968 174.600 -0.023 0.000 1.331 123 S CA 0.221 58.402 58.200 -0.032 0.000 1.047 123 S CB 0.777 63.958 63.200 -0.031 0.000 0.859 123 S HN 0.535 nan 8.310 nan 0.000 0.514 124 K N 2.019 122.402 120.400 -0.028 0.000 2.462 124 K HA 0.316 4.636 4.320 0.000 0.000 0.201 124 K C 0.564 177.164 176.600 0.000 0.000 1.268 124 K CA 0.191 56.472 56.287 -0.010 0.000 0.933 124 K CB 0.452 32.950 32.500 -0.004 0.000 1.162 124 K HN 0.598 nan 8.250 nan 0.000 0.527 125 A N 1.832 124.651 122.820 -0.003 0.000 2.261 125 A HA 0.690 5.010 4.320 0.000 0.000 0.323 125 A C -0.562 177.030 177.584 0.013 0.000 1.107 125 A CA -0.635 51.416 52.037 0.023 0.000 0.883 125 A CB 0.886 19.931 19.000 0.075 0.000 1.251 125 A HN 0.026 nan 8.150 nan 0.000 0.502 126 R N 0.187 120.705 120.500 0.030 0.000 2.698 126 R HA 0.544 4.884 4.340 0.000 0.000 0.275 126 R C -1.284 175.040 176.300 0.039 0.000 1.001 126 R CA -0.611 55.504 56.100 0.024 0.000 0.896 126 R CB 2.214 32.522 30.300 0.014 0.000 1.218 126 R HN 0.826 nan 8.270 nan 0.000 0.462 127 R N 1.248 121.770 120.500 0.037 0.000 2.744 127 R HA 0.437 4.777 4.340 0.000 0.000 0.279 127 R C -0.352 175.963 176.300 0.026 0.000 0.977 127 R CA -1.105 55.021 56.100 0.043 0.000 0.906 127 R CB 2.560 32.899 30.300 0.066 0.000 1.197 127 R HN 0.358 nan 8.270 nan 0.000 0.463 128 R N 1.393 121.907 120.500 0.022 0.000 2.489 128 R HA 0.004 4.344 4.340 0.000 0.000 0.287 128 R C 1.431 177.734 176.300 0.005 0.000 1.053 128 R CA -0.035 56.071 56.100 0.010 0.000 1.036 128 R CB 0.467 30.773 30.300 0.009 0.000 0.966 128 R HN 0.511 nan 8.270 nan 0.000 0.432 129 V N 0.827 120.734 119.914 -0.010 0.000 2.913 129 V HA -0.011 4.109 4.120 0.000 0.000 0.260 129 V C 1.224 177.291 176.094 -0.046 0.000 1.098 129 V CA 1.713 64.006 62.300 -0.011 0.000 1.121 129 V CB -0.301 31.504 31.823 -0.030 0.000 0.714 129 V HN 0.851 nan 8.190 nan 0.000 0.487 130 G N 0.364 109.129 108.800 -0.059 0.000 4.125 130 G HA2 0.490 4.450 3.960 0.000 0.000 0.301 130 G HA3 0.490 4.450 3.960 0.000 0.000 0.301 130 G C -0.137 174.731 174.900 -0.053 0.000 1.273 130 G CA -0.386 44.654 45.100 -0.100 0.000 1.095 130 G HN 0.327 nan 8.290 nan 0.000 0.582 131 L N 0.276 121.484 121.223 -0.024 0.000 2.476 131 L HA 0.332 4.672 4.340 0.000 0.000 0.264 131 L C 0.858 177.722 176.870 -0.010 0.000 1.224 131 L CA 0.217 55.054 54.840 -0.004 0.000 0.821 131 L CB 0.780 42.848 42.059 0.015 0.000 1.101 131 L HN 0.093 nan 8.230 nan 0.000 0.488 132 K N 0.625 121.027 120.400 0.002 0.000 2.098 132 K HA 0.691 5.011 4.320 0.000 0.000 0.244 132 K C -0.770 175.830 176.600 0.000 0.000 1.014 132 K CA -0.514 55.776 56.287 0.004 0.000 0.917 132 K CB 1.085 33.595 32.500 0.016 0.000 1.072 132 K HN 0.680 nan 8.250 nan 0.000 0.477 133 A N 2.734 125.552 122.820 -0.003 0.000 2.304 133 A HA 0.442 4.762 4.320 0.000 0.000 0.301 133 A C -2.311 175.257 177.584 -0.027 0.000 1.132 133 A CA -1.563 50.467 52.037 -0.013 0.000 0.819 133 A CB -0.051 18.940 19.000 -0.014 0.000 1.094 133 A HN 0.579 nan 8.150 nan 0.000 0.492 134 P HA 0.077 nan 4.420 nan 0.000 0.261 134 P C 0.744 177.994 177.300 -0.083 0.000 1.165 134 P CA 0.956 63.997 63.100 -0.099 0.000 0.759 134 P CB 0.318 31.935 31.700 -0.138 0.000 0.772 135 G N 2.094 110.842 108.800 -0.086 0.000 2.525 135 G HA2 0.071 4.031 3.960 0.000 0.000 0.276 135 G HA3 0.071 4.031 3.960 0.000 0.000 0.276 135 G C 1.199 176.061 174.900 -0.062 0.000 1.388 135 G CA -0.651 44.416 45.100 -0.054 0.000 1.050 135 G HN 0.466 nan 8.290 nan 0.000 0.520 136 I N -0.239 120.311 120.570 -0.034 0.000 2.335 136 I HA -0.149 4.021 4.170 0.000 0.000 0.251 136 I C 2.228 178.324 176.117 -0.036 0.000 1.129 136 I CA 0.642 61.927 61.300 -0.026 0.000 1.402 136 I CB -0.168 37.828 38.000 -0.006 0.000 1.069 136 I HN 0.267 nan 8.210 nan 0.000 0.424 137 I N 1.046 121.591 120.570 -0.041 0.000 2.296 137 I HA -0.037 4.133 4.170 0.000 0.000 0.242 137 I C -0.613 175.458 176.117 -0.077 0.000 1.087 137 I CA 0.976 62.264 61.300 -0.021 0.000 1.393 137 I CB -2.363 35.655 38.000 0.031 0.000 1.093 137 I HN 0.055 nan 8.210 nan 0.000 0.421 138 P HA -0.019 nan 4.420 nan 0.000 0.274 138 P C 0.089 177.139 177.300 -0.417 0.000 1.370 138 P CA 0.803 63.456 63.100 -0.745 0.000 0.760 138 P CB -0.166 30.799 31.700 -1.225 0.000 1.308 139 R N -0.392 120.007 120.500 -0.169 0.000 3.018 139 R HA 0.798 5.138 4.340 0.000 0.000 0.243 139 R C -0.649 175.635 176.300 -0.027 0.000 1.315 139 R CA -1.076 54.967 56.100 -0.095 0.000 1.039 139 R CB 1.905 32.158 30.300 -0.078 0.000 1.315 139 R HN -0.074 nan 8.270 nan 0.000 0.492 140 I N 0.143 120.705 120.570 -0.013 0.000 2.639 140 I HA -0.004 4.166 4.170 0.000 0.000 0.293 140 I C -1.112 175.008 176.117 0.005 0.000 1.762 140 I CA -0.343 60.961 61.300 0.006 0.000 0.993 140 I CB 2.231 40.245 38.000 0.024 0.000 1.518 140 I HN 0.697 nan 8.210 nan 0.000 0.517 141 S N 4.907 120.610 115.700 0.006 0.000 2.953 141 S HA -0.002 4.468 4.470 0.000 0.000 0.348 141 S C 0.186 174.787 174.600 0.002 0.000 1.215 141 S CA -0.057 58.146 58.200 0.004 0.000 1.019 141 S CB -0.271 62.933 63.200 0.008 0.000 0.726 141 S HN 0.631 nan 8.310 nan 0.000 0.503 142 V N 2.484 122.395 119.914 -0.005 0.000 2.540 142 V HA 0.238 4.358 4.120 0.000 0.000 0.297 142 V C 1.124 177.213 176.094 -0.008 0.000 1.024 142 V CA -0.057 62.236 62.300 -0.013 0.000 1.105 142 V CB -0.043 31.768 31.823 -0.020 0.000 0.938 142 V HN 1.024 nan 8.190 nan 0.000 0.482 143 R N 2.645 123.140 120.500 -0.008 0.000 2.470 143 R HA 0.327 4.667 4.340 0.000 0.000 0.210 143 R C 0.056 176.356 176.300 -0.001 0.000 0.873 143 R CA -0.289 55.813 56.100 0.002 0.000 1.015 143 R CB 0.398 30.707 30.300 0.014 0.000 1.348 143 R HN 0.769 nan 8.270 nan 0.000 0.650 144 E N 3.437 123.626 120.200 -0.018 0.000 2.231 144 E HA 0.381 4.731 4.350 0.000 0.000 0.277 144 E C -2.585 173.992 176.600 -0.038 0.000 0.999 144 E CA -2.709 53.679 56.400 -0.019 0.000 0.827 144 E CB 1.223 30.902 29.700 -0.036 0.000 1.101 144 E HN -0.079 nan 8.360 nan 0.000 0.393 145 P HA 0.043 nan 4.420 nan 0.000 0.271 145 P C -0.600 176.667 177.300 -0.056 0.000 1.216 145 P CA -0.066 63.026 63.100 -0.013 0.000 0.776 145 P CB 0.442 32.161 31.700 0.032 0.000 0.881 146 M N 3.584 123.141 119.600 -0.072 0.000 2.044 146 M HA 0.171 4.651 4.480 0.000 0.000 0.333 146 M C -0.728 175.515 176.300 -0.095 0.000 1.004 146 M CA -0.230 55.003 55.300 -0.112 0.000 0.954 146 M CB 0.814 33.355 32.600 -0.099 0.000 1.468 146 M HN 0.348 nan 8.290 nan 0.000 0.414 147 Q N 2.985 122.700 119.800 -0.142 0.000 2.360 147 Q HA 0.221 4.561 4.340 0.000 0.000 0.254 147 Q C 1.183 177.138 176.000 -0.076 0.000 0.975 147 Q CA -0.159 55.599 55.803 -0.074 0.000 0.912 147 Q CB 0.987 29.720 28.738 -0.008 0.000 1.212 147 Q HN 0.793 nan 8.270 nan 0.000 0.452 148 T N -1.116 113.418 114.554 -0.033 0.000 2.915 148 T HA -0.033 4.317 4.350 0.000 0.000 0.269 148 T C 1.373 176.073 174.700 -0.000 0.000 1.071 148 T CA 0.891 62.978 62.100 -0.021 0.000 1.132 148 T CB -0.102 68.762 68.868 -0.007 0.000 0.878 148 T HN 0.917 nan 8.240 nan 0.000 0.479 149 G N 1.381 110.192 108.800 0.018 0.000 2.148 149 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 149 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 149 G C 0.020 174.937 174.900 0.028 0.000 0.981 149 G CA 0.209 45.332 45.100 0.039 0.000 0.670 149 G HN 0.699 nan 8.290 nan 0.000 0.528 150 I N 0.502 121.083 120.570 0.018 0.000 2.330 150 I HA 0.252 4.422 4.170 0.000 0.000 0.286 150 I C 1.611 177.738 176.117 0.016 0.000 1.025 150 I CA -0.820 60.488 61.300 0.013 0.000 1.197 150 I CB 1.235 39.239 38.000 0.006 0.000 1.358 150 I HN -0.006 nan 8.210 nan 0.000 0.467 151 K N 4.084 124.495 120.400 0.018 0.000 2.044 151 K HA -0.336 3.984 4.320 0.000 0.000 0.224 151 K C 2.074 178.685 176.600 0.017 0.000 1.056 151 K CA 2.529 58.828 56.287 0.021 0.000 0.962 151 K CB -0.231 32.281 32.500 0.020 0.000 0.730 151 K HN 0.817 nan 8.250 nan 0.000 0.453 152 A N 0.505 123.331 122.820 0.011 0.000 1.902 152 A HA -0.138 4.182 4.320 0.000 0.000 0.217 152 A C 2.373 179.966 177.584 0.016 0.000 1.181 152 A CA 1.816 53.860 52.037 0.011 0.000 0.623 152 A CB -0.585 18.419 19.000 0.007 0.000 0.818 152 A HN 0.140 nan 8.150 nan 0.000 0.443 153 V N 0.478 120.401 119.914 0.015 0.000 2.270 153 V HA -0.201 3.919 4.120 0.000 0.000 0.245 153 V C 2.086 178.190 176.094 0.016 0.000 1.043 153 V CA 2.202 64.512 62.300 0.016 0.000 1.014 153 V CB -0.828 31.003 31.823 0.013 0.000 0.645 153 V HN 0.467 nan 8.190 nan 0.000 0.447 154 D N 0.260 120.670 120.400 0.017 0.000 2.263 154 D HA -0.110 4.530 4.640 0.000 0.000 0.208 154 D C 2.359 178.672 176.300 0.023 0.000 0.971 154 D CA 1.662 55.674 54.000 0.020 0.000 0.867 154 D CB -0.043 40.773 40.800 0.026 0.000 0.929 154 D HN 0.623 nan 8.370 nan 0.000 0.492 155 S N -0.721 114.992 115.700 0.022 0.000 2.412 155 S HA 0.055 4.525 4.470 0.000 0.000 0.223 155 S C 1.840 176.452 174.600 0.020 0.000 1.048 155 S CA 0.088 58.301 58.200 0.023 0.000 0.954 155 S CB -0.171 63.042 63.200 0.023 0.000 0.840 155 S HN 0.172 nan 8.310 nan 0.000 0.503 156 L N 1.071 122.306 121.223 0.020 0.000 2.638 156 L HA 0.444 4.784 4.340 0.000 0.000 0.232 156 L C -0.260 176.624 176.870 0.023 0.000 1.099 156 L CA -0.036 54.817 54.840 0.021 0.000 0.883 156 L CB 1.109 43.181 42.059 0.023 0.000 1.136 156 L HN 0.188 nan 8.230 nan 0.000 0.492 157 V N 0.089 120.016 119.914 0.022 0.000 2.719 157 V HA 0.199 4.319 4.120 0.000 0.000 0.330 157 V C -2.445 173.658 176.094 0.015 0.000 1.224 157 V CA -1.071 61.242 62.300 0.021 0.000 1.314 157 V CB 0.267 32.106 31.823 0.027 0.000 1.416 157 V HN -0.010 nan 8.190 nan 0.000 0.651 158 P HA 0.119 nan 4.420 nan 0.000 0.261 158 P C -0.132 177.169 177.300 0.001 0.000 1.183 158 P CA 0.815 63.920 63.100 0.008 0.000 0.761 158 P CB 1.182 32.889 31.700 0.011 0.000 0.785 159 I N 2.012 122.578 120.570 -0.007 0.000 2.783 159 I HA 0.615 4.785 4.170 0.000 0.000 0.312 159 I C 1.123 177.224 176.117 -0.026 0.000 0.988 159 I CA -0.539 60.751 61.300 -0.017 0.000 1.182 159 I CB 1.738 39.724 38.000 -0.023 0.000 1.368 159 I HN 0.341 nan 8.210 nan 0.000 0.511 160 G N 2.321 111.101 108.800 -0.034 0.000 2.662 160 G HA2 0.477 4.437 3.960 0.000 0.000 0.302 160 G HA3 0.477 4.437 3.960 0.000 0.000 0.302 160 G C -0.934 173.924 174.900 -0.071 0.000 1.389 160 G CA -0.852 44.219 45.100 -0.047 0.000 0.998 160 G HN 0.505 nan 8.290 nan 0.000 0.502 161 R N 0.524 120.957 120.500 -0.112 0.000 2.537 161 R HA 0.315 4.655 4.340 0.000 0.000 0.281 161 R C 1.365 177.594 176.300 -0.118 0.000 0.988 161 R CA 1.242 57.245 56.100 -0.161 0.000 1.077 161 R CB 0.439 30.540 30.300 -0.332 0.000 0.932 161 R HN 1.437 nan 8.270 nan 0.000 0.409 162 G N 1.071 109.821 108.800 -0.083 0.000 2.213 162 G HA2 -0.312 3.648 3.960 0.000 0.000 0.236 162 G HA3 -0.312 3.648 3.960 0.000 0.000 0.236 162 G C 0.143 175.025 174.900 -0.031 0.000 0.991 162 G CA 0.313 45.386 45.100 -0.044 0.000 0.629 162 G HN 0.642 nan 8.290 nan 0.000 0.517 163 Q N 0.078 119.856 119.800 -0.036 0.000 2.221 163 Q HA 0.697 5.037 4.340 0.000 0.000 0.242 163 Q C -0.342 175.646 176.000 -0.020 0.000 0.940 163 Q CA -0.811 54.978 55.803 -0.024 0.000 0.896 163 Q CB 0.598 29.321 28.738 -0.024 0.000 1.226 163 Q HN 0.284 nan 8.270 nan 0.000 0.463 164 R N 2.104 122.597 120.500 -0.012 0.000 2.288 164 R HA 0.297 4.637 4.340 0.000 0.000 0.326 164 R C -1.345 174.950 176.300 -0.008 0.000 0.959 164 R CA -0.502 55.593 56.100 -0.008 0.000 0.834 164 R CB 1.406 31.704 30.300 -0.002 0.000 1.157 164 R HN 0.458 nan 8.270 nan 0.000 0.470 165 E N 2.544 122.738 120.200 -0.009 0.000 2.145 165 E HA 0.281 4.631 4.350 0.000 0.000 0.270 165 E C -1.392 175.207 176.600 -0.002 0.000 0.906 165 E CA -0.960 55.437 56.400 -0.004 0.000 0.761 165 E CB 0.996 30.694 29.700 -0.004 0.000 1.116 165 E HN 0.332 nan 8.360 nan 0.000 0.408 166 L N 5.938 127.160 121.223 -0.000 0.000 2.290 166 L HA 0.446 4.786 4.340 0.000 0.000 0.284 166 L C -0.896 175.986 176.870 0.020 0.000 1.078 166 L CA 0.058 54.896 54.840 -0.003 0.000 0.815 166 L CB 0.465 42.513 42.059 -0.018 0.000 1.162 166 L HN 0.648 nan 8.230 nan 0.000 0.435 167 I N 7.369 127.952 120.570 0.022 0.000 2.291 167 I HA 0.331 4.501 4.170 0.000 0.000 0.290 167 I C -0.301 175.850 176.117 0.057 0.000 1.050 167 I CA -0.106 61.221 61.300 0.046 0.000 1.245 167 I CB 0.782 38.805 38.000 0.038 0.000 1.405 167 I HN 0.582 nan 8.210 nan 0.000 0.478 168 I N 6.030 126.663 120.570 0.104 0.000 2.499 168 I HA 0.787 4.957 4.170 0.000 0.000 0.288 168 I C -0.441 175.827 176.117 0.253 0.000 1.048 168 I CA 0.001 61.377 61.300 0.125 0.000 1.062 168 I CB 1.686 39.728 38.000 0.070 0.000 1.238 168 I HN 0.644 nan 8.210 nan 0.000 0.426 169 G N 4.800 113.715 108.800 0.191 0.000 2.606 169 G HA2 0.304 4.264 3.960 0.000 0.000 0.300 169 G HA3 0.304 4.264 3.960 0.000 0.000 0.300 169 G C -1.835 173.141 174.900 0.127 0.000 1.360 169 G CA -0.608 44.618 45.100 0.211 0.000 0.783 169 G HN 0.499 nan 8.290 nan 0.000 0.484 170 D N -0.143 120.308 120.400 0.086 0.000 2.371 170 D HA 0.326 4.966 4.640 0.000 0.000 0.242 170 D C 1.048 177.343 176.300 -0.008 0.000 1.218 170 D CA -0.152 53.872 54.000 0.041 0.000 0.945 170 D CB 0.593 41.404 40.800 0.019 0.000 1.137 170 D HN 0.480 nan 8.370 nan 0.000 0.464 171 R N 0.999 121.490 120.500 -0.014 0.000 2.566 171 R HA -0.115 4.225 4.340 0.000 0.000 0.273 171 R C -0.257 175.977 176.300 -0.109 0.000 0.981 171 R CA 0.411 56.488 56.100 -0.039 0.000 1.091 171 R CB 0.004 30.291 30.300 -0.022 0.000 0.924 171 R HN 0.413 nan 8.270 nan 0.000 0.411 172 Q N 1.664 121.386 119.800 -0.130 0.000 2.459 172 Q HA -0.172 4.168 4.340 0.000 0.000 0.322 172 Q C -0.053 175.636 176.000 -0.519 0.000 1.427 172 Q CA 1.238 56.890 55.803 -0.252 0.000 0.861 172 Q CB -1.549 27.049 28.738 -0.233 0.000 1.137 172 Q HN 0.961 nan 8.270 nan 0.000 0.394 173 T N -5.070 109.274 114.554 -0.349 0.000 3.016 173 T HA 0.460 4.810 4.350 0.000 0.000 0.271 173 T C 1.088 175.799 174.700 0.018 0.000 0.968 173 T CA 0.577 62.471 62.100 -0.343 0.000 0.891 173 T CB 1.295 70.087 68.868 -0.127 0.000 1.149 173 T HN 0.916 nan 8.240 nan 0.000 0.524 174 G N 1.731 110.542 108.800 0.017 0.000 2.159 174 G HA2 -0.208 3.752 3.960 0.000 0.000 0.170 174 G HA3 -0.208 3.752 3.960 0.000 0.000 0.170 174 G C 0.743 175.681 174.900 0.064 0.000 1.007 174 G CA 0.168 45.338 45.100 0.116 0.000 0.672 174 G HN 0.448 nan 8.290 nan 0.000 0.507 175 K N -0.094 120.332 120.400 0.043 0.000 2.001 175 K HA -0.109 4.211 4.320 0.000 0.000 0.214 175 K C 2.597 179.232 176.600 0.058 0.000 1.050 175 K CA 2.144 58.460 56.287 0.049 0.000 0.934 175 K CB -0.395 32.132 32.500 0.044 0.000 0.718 175 K HN 0.320 nan 8.250 nan 0.000 0.443 176 T N 0.646 115.240 114.554 0.067 0.000 2.674 176 T HA -0.198 4.152 4.350 0.000 0.000 0.265 176 T C 2.024 176.762 174.700 0.063 0.000 1.039 176 T CA 1.693 63.851 62.100 0.097 0.000 1.150 176 T CB -0.483 68.456 68.868 0.117 0.000 0.864 176 T HN 0.378 nan 8.240 nan 0.000 0.427 177 S N 1.334 117.053 115.700 0.031 0.000 2.408 177 S HA -0.223 4.247 4.470 0.000 0.000 0.241 177 S C 2.039 176.633 174.600 -0.010 0.000 1.080 177 S CA 1.563 59.750 58.200 -0.021 0.000 1.109 177 S CB -0.773 62.390 63.200 -0.061 0.000 0.966 177 S HN 0.451 nan 8.310 nan 0.000 0.449 178 I N 1.981 122.559 120.570 0.014 0.000 2.163 178 I HA -0.203 3.967 4.170 0.000 0.000 0.243 178 I C 3.033 179.165 176.117 0.025 0.000 1.085 178 I CA 1.517 62.827 61.300 0.017 0.000 1.347 178 I CB -1.692 36.324 38.000 0.027 0.000 1.044 178 I HN 0.524 nan 8.210 nan 0.000 0.408 179 A N 1.487 124.337 122.820 0.049 0.000 1.858 179 A HA -0.196 4.124 4.320 0.000 0.000 0.216 179 A C 2.208 179.818 177.584 0.043 0.000 1.190 179 A CA 1.433 53.510 52.037 0.067 0.000 0.617 179 A CB -0.714 18.375 19.000 0.148 0.000 0.827 179 A HN 0.264 nan 8.150 nan 0.000 0.443 180 I N 0.774 121.357 120.570 0.021 0.000 2.145 180 I HA -0.272 3.898 4.170 0.000 0.000 0.244 180 I C 1.938 178.074 176.117 0.031 0.000 1.075 180 I CA 2.028 63.321 61.300 -0.012 0.000 1.332 180 I CB -1.693 36.317 38.000 0.016 0.000 1.033 180 I HN 0.324 nan 8.210 nan 0.000 0.410 181 D N 0.201 120.621 120.400 0.033 0.000 2.084 181 D HA -0.144 4.496 4.640 0.000 0.000 0.194 181 D C 2.214 178.535 176.300 0.035 0.000 0.990 181 D CA 1.851 55.876 54.000 0.041 0.000 0.826 181 D CB -0.371 40.436 40.800 0.011 0.000 0.971 181 D HN 0.239 nan 8.370 nan 0.000 0.453 182 T N 0.802 115.367 114.554 0.018 0.000 2.685 182 T HA -0.171 4.179 4.350 0.000 0.000 0.268 182 T C 2.081 176.789 174.700 0.014 0.000 1.034 182 T CA 0.848 62.950 62.100 0.003 0.000 1.149 182 T CB -0.314 68.550 68.868 -0.007 0.000 0.860 182 T HN 0.180 nan 8.240 nan 0.000 0.449 183 I N 0.182 120.771 120.570 0.032 0.000 2.179 183 I HA -0.120 4.050 4.170 0.000 0.000 0.242 183 I C 2.331 178.528 176.117 0.134 0.000 1.088 183 I CA 1.347 62.688 61.300 0.068 0.000 1.357 183 I CB -0.432 37.572 38.000 0.007 0.000 1.051 183 I HN 0.204 nan 8.210 nan 0.000 0.409 184 I N 1.061 121.683 120.570 0.088 0.000 2.335 184 I HA -0.340 3.830 4.170 0.000 0.000 0.251 184 I C 2.244 178.447 176.117 0.144 0.000 1.129 184 I CA 1.672 63.043 61.300 0.119 0.000 1.402 184 I CB -0.421 37.635 38.000 0.092 0.000 1.069 184 I HN 0.319 nan 8.210 nan 0.000 0.424 185 N N 0.259 119.013 118.700 0.090 0.000 2.223 185 N HA -0.223 4.517 4.740 0.000 0.000 0.185 185 N C 1.622 177.158 175.510 0.043 0.000 1.016 185 N CA 0.867 53.959 53.050 0.070 0.000 0.863 185 N CB 0.149 38.653 38.487 0.028 0.000 0.983 185 N HN 0.203 nan 8.380 nan 0.000 0.429 186 Q N 0.548 120.320 119.800 -0.046 0.000 2.541 186 Q HA -0.107 4.233 4.340 0.000 0.000 0.215 186 Q C 1.440 177.248 176.000 -0.320 0.000 0.977 186 Q CA 0.556 56.201 55.803 -0.264 0.000 0.934 186 Q CB -0.111 28.422 28.738 -0.342 0.000 0.988 186 Q HN 0.508 nan 8.270 nan 0.000 0.521 187 K N 1.703 122.039 120.400 -0.106 0.000 2.009 187 K HA -0.181 4.139 4.320 0.000 0.000 0.210 187 K C 1.839 178.441 176.600 0.004 0.000 1.049 187 K CA 1.505 57.746 56.287 -0.076 0.000 0.929 187 K CB 0.018 32.592 32.500 0.124 0.000 0.714 187 K HN 0.229 nan 8.250 nan 0.000 0.440 188 R N -0.633 119.945 120.500 0.129 0.000 2.371 188 R HA -0.133 4.207 4.340 0.000 0.000 0.226 188 R C 1.049 177.369 176.300 0.034 0.000 1.132 188 R CA 1.334 57.485 56.100 0.085 0.000 1.027 188 R CB -0.316 30.017 30.300 0.055 0.000 0.848 188 R HN 0.197 nan 8.270 nan 0.000 0.479 189 F N -0.037 119.832 119.950 -0.134 0.000 2.680 189 F HA 0.264 4.791 4.527 -0.000 0.000 0.290 189 F C 1.484 177.197 175.800 -0.145 0.000 1.114 189 F CA -0.333 57.599 58.000 -0.113 0.000 1.333 189 F CB -0.130 38.811 39.000 -0.099 0.000 1.091 189 F HN -0.086 nan 8.300 nan 0.000 0.606 190 N N 0.081 118.755 118.700 -0.043 0.000 2.376 190 N HA -0.073 4.667 4.740 0.000 0.000 0.177 190 N C 0.524 175.981 175.510 -0.087 0.000 1.024 190 N CA 0.927 53.879 53.050 -0.164 0.000 0.893 190 N CB -0.280 37.935 38.487 -0.453 0.000 0.980 190 N HN 0.137 nan 8.380 nan 0.000 0.439 191 D N 0.102 120.466 120.400 -0.061 0.000 2.325 191 D HA 0.140 4.780 4.640 0.000 0.000 0.234 191 D C 0.907 177.189 176.300 -0.031 0.000 1.122 191 D CA 0.129 54.111 54.000 -0.030 0.000 0.850 191 D CB -0.165 40.626 40.800 -0.016 0.000 0.921 191 D HN 0.135 nan 8.370 nan 0.000 0.513 192 G N -0.588 108.193 108.800 -0.032 0.000 2.521 192 G HA2 0.348 4.308 3.960 0.000 0.000 0.323 192 G HA3 0.348 4.308 3.960 0.000 0.000 0.323 192 G C 1.099 175.986 174.900 -0.021 0.000 1.211 192 G CA -0.217 44.858 45.100 -0.043 0.000 0.979 192 G HN 0.102 nan 8.290 nan 0.000 0.490 193 T N -2.759 111.779 114.554 -0.026 0.000 3.051 193 T HA 0.070 4.420 4.350 0.000 0.000 0.255 193 T C 0.524 175.224 174.700 0.000 0.000 1.085 193 T CA 0.476 62.569 62.100 -0.012 0.000 1.109 193 T CB 0.167 69.024 68.868 -0.018 0.000 0.921 193 T HN 0.346 nan 8.240 nan 0.000 0.488 194 D N 1.487 121.886 120.400 -0.001 0.000 2.277 194 D HA 0.159 4.799 4.640 0.000 0.000 0.249 194 D C 0.819 177.149 176.300 0.050 0.000 1.134 194 D CA -0.252 53.759 54.000 0.019 0.000 0.863 194 D CB 1.220 42.027 40.800 0.011 0.000 1.143 194 D HN 0.075 nan 8.370 nan 0.000 0.458 195 E N 2.543 122.774 120.200 0.052 0.000 2.318 195 E HA -0.028 4.322 4.350 0.000 0.000 0.193 195 E C 0.903 177.550 176.600 0.080 0.000 0.998 195 E CA 0.473 56.913 56.400 0.067 0.000 0.859 195 E CB 0.329 30.056 29.700 0.045 0.000 0.812 195 E HN 0.514 nan 8.360 nan 0.000 0.492 196 K N 0.332 120.783 120.400 0.084 0.000 2.487 196 K HA 0.079 4.399 4.320 0.000 0.000 0.192 196 K C 1.660 178.397 176.600 0.229 0.000 1.027 196 K CA 0.361 56.717 56.287 0.116 0.000 1.054 196 K CB 0.377 32.941 32.500 0.106 0.000 0.824 196 K HN -0.138 nan 8.250 nan 0.000 0.510 197 K N 0.723 121.252 120.400 0.216 0.000 2.355 197 K HA 0.115 4.435 4.320 0.000 0.000 0.198 197 K C -0.186 176.595 176.600 0.301 0.000 1.039 197 K CA 0.017 56.490 56.287 0.310 0.000 1.075 197 K CB 0.558 33.264 32.500 0.343 0.000 0.870 197 K HN 0.017 nan 8.250 nan 0.000 0.540 198 K N 1.374 121.906 120.400 0.222 0.000 2.326 198 K HA 0.161 4.481 4.320 0.000 0.000 0.275 198 K C -0.755 175.954 176.600 0.183 0.000 1.018 198 K CA -0.263 56.111 56.287 0.144 0.000 0.962 198 K CB 0.763 33.340 32.500 0.128 0.000 0.953 198 K HN -0.155 nan 8.250 nan 0.000 0.475 199 L N 3.549 124.785 121.223 0.021 0.000 2.439 199 L HA 0.340 4.680 4.340 0.000 0.000 0.270 199 L C -1.776 175.109 176.870 0.025 0.000 0.972 199 L CA -0.551 54.341 54.840 0.086 0.000 0.836 199 L CB 1.032 43.040 42.059 -0.085 0.000 1.255 199 L HN 0.429 nan 8.230 nan 0.000 0.404 200 Y N 3.193 123.512 120.300 0.031 0.000 2.334 200 Y HA 0.568 5.118 4.550 0.000 0.000 0.328 200 Y C 0.258 176.109 175.900 -0.083 0.000 1.130 200 Y CA -0.383 57.716 58.100 -0.002 0.000 1.163 200 Y CB 1.570 39.953 38.460 -0.128 0.000 1.207 200 Y HN 0.541 nan 8.280 nan 0.000 0.471 201 C N 4.751 124.113 119.300 0.102 0.000 2.382 201 C HA 0.648 5.108 4.460 0.000 0.000 0.327 201 C C -0.163 174.799 174.990 -0.046 0.000 1.250 201 C CA -1.034 58.000 59.018 0.027 0.000 1.707 201 C CB -0.078 27.712 27.740 0.083 0.000 2.272 201 C HN 0.599 nan 8.230 nan 0.000 0.506 202 I N 3.264 123.792 120.570 -0.070 0.000 2.476 202 I HA 0.202 4.372 4.170 0.000 0.000 0.281 202 I C -1.189 174.898 176.117 -0.050 0.000 1.040 202 I CA -0.345 60.905 61.300 -0.083 0.000 1.094 202 I CB 0.943 38.852 38.000 -0.151 0.000 1.219 202 I HN 0.654 nan 8.210 nan 0.000 0.450 203 Y N 7.250 127.477 120.300 -0.122 0.000 2.335 203 Y HA 0.520 5.070 4.550 -0.000 0.000 0.339 203 Y C -0.579 175.271 175.900 -0.082 0.000 0.987 203 Y CA -0.584 57.450 58.100 -0.109 0.000 1.140 203 Y CB 1.290 39.702 38.460 -0.079 0.000 1.173 203 Y HN 0.240 nan 8.280 nan 0.000 0.486 204 V N 5.811 125.439 119.914 -0.477 0.000 2.347 204 V HA 0.658 4.778 4.120 0.000 0.000 0.280 204 V C -0.001 175.831 176.094 -0.437 0.000 1.021 204 V CA -0.883 61.235 62.300 -0.304 0.000 0.847 204 V CB 0.874 32.629 31.823 -0.113 0.000 0.990 204 V HN 0.937 nan 8.190 nan 0.000 0.444 205 A N 6.468 129.152 122.820 -0.227 0.000 2.294 205 A HA 0.788 5.108 4.320 0.000 0.000 0.316 205 A C -0.442 177.112 177.584 -0.050 0.000 1.359 205 A CA -0.243 51.718 52.037 -0.126 0.000 0.956 205 A CB -0.238 18.797 19.000 0.058 0.000 1.155 205 A HN 0.796 nan 8.150 nan 0.000 0.544 206 I N 2.561 123.101 120.570 -0.050 0.000 2.330 206 I HA 0.500 4.670 4.170 0.000 0.000 0.286 206 I C 1.216 177.347 176.117 0.023 0.000 1.025 206 I CA 0.604 61.901 61.300 -0.006 0.000 1.197 206 I CB 1.424 39.415 38.000 -0.014 0.000 1.358 206 I HN 0.933 nan 8.210 nan 0.000 0.467 207 G N 3.651 112.476 108.800 0.041 0.000 2.179 207 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 207 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 207 G C 0.332 175.260 174.900 0.048 0.000 0.977 207 G CA -0.340 44.790 45.100 0.050 0.000 0.641 207 G HN 0.548 nan 8.290 nan 0.000 0.533 208 Q N 0.236 120.065 119.800 0.048 0.000 2.443 208 Q HA 0.377 4.717 4.340 0.000 0.000 0.232 208 Q C 0.429 176.460 176.000 0.052 0.000 1.026 208 Q CA -0.174 55.662 55.803 0.055 0.000 0.924 208 Q CB 0.866 29.648 28.738 0.074 0.000 1.256 208 Q HN 0.359 nan 8.270 nan 0.000 0.519 209 K N 1.113 121.542 120.400 0.049 0.000 2.489 209 K HA -0.086 4.234 4.320 0.000 0.000 0.278 209 K C 1.181 177.808 176.600 0.045 0.000 1.000 209 K CA 0.221 56.533 56.287 0.042 0.000 1.012 209 K CB 0.508 33.031 32.500 0.037 0.000 0.903 209 K HN 0.505 nan 8.250 nan 0.000 0.485 210 R N 1.928 122.451 120.500 0.039 0.000 2.092 210 R HA -0.177 4.163 4.340 0.000 0.000 0.231 210 R C 2.200 178.520 176.300 0.032 0.000 1.119 210 R CA 2.032 58.154 56.100 0.037 0.000 0.970 210 R CB -0.229 30.090 30.300 0.031 0.000 0.864 210 R HN 0.764 nan 8.270 nan 0.000 0.440 211 S N -0.691 115.026 115.700 0.028 0.000 2.380 211 S HA -0.208 4.262 4.470 0.000 0.000 0.229 211 S C 1.760 176.375 174.600 0.025 0.000 1.043 211 S CA 2.137 60.351 58.200 0.023 0.000 1.038 211 S CB -0.545 62.668 63.200 0.022 0.000 0.872 211 S HN 0.496 nan 8.310 nan 0.000 0.456 212 T N 1.678 116.253 114.554 0.035 0.000 2.732 212 T HA 0.010 4.360 4.350 0.000 0.000 0.261 212 T C 1.916 176.640 174.700 0.040 0.000 1.040 212 T CA 1.384 63.508 62.100 0.040 0.000 1.145 212 T CB -0.650 68.251 68.868 0.056 0.000 0.866 212 T HN 0.303 nan 8.240 nan 0.000 0.427 213 V N 2.153 122.104 119.914 0.061 0.000 2.250 213 V HA -0.297 3.823 4.120 0.000 0.000 0.253 213 V C 2.891 178.995 176.094 0.017 0.000 1.065 213 V CA 2.067 64.407 62.300 0.066 0.000 1.039 213 V CB -1.341 30.532 31.823 0.083 0.000 0.647 213 V HN 0.561 nan 8.190 nan 0.000 0.446 214 A N -1.103 121.725 122.820 0.013 0.000 1.908 214 A HA -0.318 4.002 4.320 0.000 0.000 0.218 214 A C 2.169 179.740 177.584 -0.022 0.000 1.181 214 A CA 2.243 54.278 52.037 -0.004 0.000 0.627 214 A CB -0.508 18.493 19.000 0.001 0.000 0.818 214 A HN 0.642 nan 8.150 nan 0.000 0.445 215 Q N -0.795 118.994 119.800 -0.018 0.000 2.046 215 Q HA -0.016 4.324 4.340 0.000 0.000 0.200 215 Q C 2.134 178.100 176.000 -0.058 0.000 0.975 215 Q CA 1.058 56.842 55.803 -0.032 0.000 0.836 215 Q CB -0.258 28.472 28.738 -0.013 0.000 0.896 215 Q HN 0.594 nan 8.270 nan 0.000 0.428 216 L N 0.408 121.597 121.223 -0.058 0.000 2.021 216 L HA -0.236 4.104 4.340 0.000 0.000 0.215 216 L C 2.130 178.915 176.870 -0.142 0.000 1.074 216 L CA 1.610 56.382 54.840 -0.114 0.000 0.760 216 L CB -0.474 41.493 42.059 -0.154 0.000 0.889 216 L HN 0.198 nan 8.230 nan 0.000 0.433 217 V N 0.201 120.052 119.914 -0.105 0.000 2.270 217 V HA -0.309 3.811 4.120 0.000 0.000 0.245 217 V C 2.586 178.619 176.094 -0.102 0.000 1.043 217 V CA 2.133 64.372 62.300 -0.101 0.000 1.014 217 V CB -0.534 31.252 31.823 -0.062 0.000 0.645 217 V HN 0.483 nan 8.190 nan 0.000 0.447 218 K N 0.752 121.102 120.400 -0.084 0.000 2.044 218 K HA -0.289 4.031 4.320 0.000 0.000 0.210 218 K C 2.209 178.739 176.600 -0.118 0.000 1.049 218 K CA 2.277 58.512 56.287 -0.087 0.000 0.927 218 K CB -0.350 32.108 32.500 -0.070 0.000 0.713 218 K HN 0.275 nan 8.250 nan 0.000 0.443 219 R N 0.780 121.193 120.500 -0.145 0.000 2.083 219 R HA -0.070 4.270 4.340 0.000 0.000 0.237 219 R C 2.165 178.353 176.300 -0.187 0.000 1.137 219 R CA 1.835 57.810 56.100 -0.208 0.000 0.951 219 R CB -0.720 29.421 30.300 -0.266 0.000 0.851 219 R HN 0.376 nan 8.270 nan 0.000 0.434 220 L N -0.361 120.762 121.223 -0.166 0.000 2.079 220 L HA -0.196 4.144 4.340 0.000 0.000 0.210 220 L C 2.193 178.971 176.870 -0.153 0.000 1.081 220 L CA 1.969 56.709 54.840 -0.167 0.000 0.752 220 L CB -0.575 41.367 42.059 -0.195 0.000 0.896 220 L HN 0.357 nan 8.230 nan 0.000 0.433 221 T N -1.064 113.411 114.554 -0.132 0.000 2.867 221 T HA -0.148 4.202 4.350 0.000 0.000 0.268 221 T C 1.320 175.967 174.700 -0.089 0.000 1.057 221 T CA 1.237 63.273 62.100 -0.106 0.000 1.136 221 T CB -0.121 68.695 68.868 -0.086 0.000 0.874 221 T HN 0.314 nan 8.240 nan 0.000 0.466 222 D N 1.251 121.592 120.400 -0.099 0.000 2.183 222 D HA 0.091 4.731 4.640 0.000 0.000 0.203 222 D C 1.940 178.197 176.300 -0.072 0.000 0.969 222 D CA 0.639 54.587 54.000 -0.086 0.000 0.842 222 D CB -0.216 40.519 40.800 -0.109 0.000 0.957 222 D HN 0.396 nan 8.370 nan 0.000 0.484 223 A N 0.313 123.085 122.820 -0.080 0.000 2.238 223 A HA -0.017 4.303 4.320 0.000 0.000 0.208 223 A C 0.528 178.105 177.584 -0.012 0.000 1.177 223 A CA 0.344 52.357 52.037 -0.040 0.000 0.804 223 A CB 0.004 18.985 19.000 -0.032 0.000 0.823 223 A HN 0.034 nan 8.150 nan 0.000 0.482 224 D N -2.562 117.816 120.400 -0.037 0.000 2.723 224 D HA -0.207 4.433 4.640 0.000 0.000 0.236 224 D C 0.656 176.947 176.300 -0.015 0.000 1.138 224 D CA 0.952 54.941 54.000 -0.017 0.000 0.676 224 D CB -1.259 39.555 40.800 0.024 0.000 1.069 224 D HN 0.563 nan 8.370 nan 0.000 0.430 225 A N -0.592 122.127 122.820 -0.168 0.000 2.259 225 A HA 0.174 4.494 4.320 0.000 0.000 0.213 225 A C 1.888 178.973 177.584 -0.831 0.000 1.209 225 A CA 0.845 52.560 52.037 -0.537 0.000 0.910 225 A CB 0.020 18.835 19.000 -0.308 0.000 0.946 225 A HN 0.248 nan 8.150 nan 0.000 0.497 226 M N 1.671 121.031 119.600 -0.399 0.000 2.108 226 M HA -0.164 4.316 4.480 0.000 0.000 0.261 226 M C 2.083 178.214 176.300 -0.281 0.000 1.066 226 M CA 2.208 57.324 55.300 -0.307 0.000 1.107 226 M CB -0.579 31.918 32.600 -0.172 0.000 1.356 226 M HN 0.510 nan 8.290 nan 0.000 0.406 227 K N -0.149 120.129 120.400 -0.203 0.000 2.173 227 K HA -0.231 4.089 4.320 0.000 0.000 0.207 227 K C 0.754 177.353 176.600 -0.001 0.000 1.046 227 K CA 2.088 58.339 56.287 -0.060 0.000 0.929 227 K CB -1.097 31.421 32.500 0.029 0.000 0.720 227 K HN 0.645 nan 8.250 nan 0.000 0.453 228 Y N 0.119 120.389 120.300 -0.049 0.000 2.708 228 Y HA 0.481 5.031 4.550 -0.000 0.000 0.287 228 Y C -0.617 175.255 175.900 -0.047 0.000 1.145 228 Y CA -1.011 57.037 58.100 -0.087 0.000 1.249 228 Y CB 0.171 38.494 38.460 -0.228 0.000 1.152 228 Y HN -0.197 nan 8.280 nan 0.000 0.532 229 T N 2.314 116.795 114.554 -0.122 0.000 2.916 229 T HA 0.573 4.923 4.350 0.000 0.000 0.298 229 T C -0.689 173.978 174.700 -0.055 0.000 1.031 229 T CA -0.523 61.505 62.100 -0.119 0.000 0.993 229 T CB 1.903 70.620 68.868 -0.252 0.000 1.045 229 T HN 0.187 nan 8.240 nan 0.000 0.454 230 I N 2.239 122.788 120.570 -0.035 0.000 2.378 230 I HA 0.509 4.679 4.170 0.000 0.000 0.291 230 I C -0.542 175.579 176.117 0.007 0.000 0.992 230 I CA -1.135 60.156 61.300 -0.016 0.000 1.154 230 I CB 1.774 39.761 38.000 -0.022 0.000 1.315 230 I HN 0.225 nan 8.210 nan 0.000 0.448 231 V N 7.300 127.227 119.914 0.021 0.000 2.347 231 V HA 0.308 4.428 4.120 0.000 0.000 0.280 231 V C -0.036 176.086 176.094 0.048 0.000 1.021 231 V CA -0.584 61.759 62.300 0.071 0.000 0.847 231 V CB 1.926 33.791 31.823 0.070 0.000 0.990 231 V HN 0.418 nan 8.190 nan 0.000 0.444 232 V N 4.896 124.834 119.914 0.040 0.000 2.334 232 V HA 0.471 4.591 4.120 0.000 0.000 0.281 232 V C 0.247 176.353 176.094 0.020 0.000 1.016 232 V CA -0.241 62.068 62.300 0.015 0.000 0.832 232 V CB 1.745 33.563 31.823 -0.009 0.000 0.999 232 V HN 0.893 nan 8.190 nan 0.000 0.439 233 S N 4.730 120.448 115.700 0.030 0.000 2.474 233 S HA 0.792 5.263 4.470 0.000 0.000 0.321 233 S C -0.256 174.364 174.600 0.035 0.000 1.080 233 S CA -0.171 58.052 58.200 0.037 0.000 1.106 233 S CB 1.470 64.703 63.200 0.055 0.000 0.984 233 S HN 1.089 nan 8.310 nan 0.000 0.464 234 A N 4.209 127.049 122.820 0.034 0.000 2.536 234 A HA 0.623 4.943 4.320 0.000 0.000 0.329 234 A C 0.511 178.125 177.584 0.049 0.000 1.321 234 A CA -0.508 51.558 52.037 0.048 0.000 0.804 234 A CB 0.072 19.106 19.000 0.057 0.000 1.126 234 A HN 1.071 nan 8.150 nan 0.000 0.480 235 T N -0.959 113.625 114.554 0.050 0.000 2.814 235 T HA 0.536 4.886 4.350 0.000 0.000 0.284 235 T C 1.545 176.274 174.700 0.049 0.000 0.998 235 T CA 0.257 62.387 62.100 0.049 0.000 0.935 235 T CB 0.946 69.842 68.868 0.046 0.000 1.167 235 T HN 1.117 nan 8.240 nan 0.000 0.545 236 A N 0.746 123.593 122.820 0.046 0.000 1.978 236 A HA -0.032 4.288 4.320 0.000 0.000 0.220 236 A C 2.453 180.062 177.584 0.041 0.000 1.170 236 A CA 2.185 54.248 52.037 0.044 0.000 0.636 236 A CB -1.367 17.657 19.000 0.039 0.000 0.810 236 A HN 1.172 nan 8.150 nan 0.000 0.448 237 S N -0.773 114.950 115.700 0.038 0.000 2.575 237 S HA 0.108 4.578 4.470 0.000 0.000 0.215 237 S C -0.073 174.550 174.600 0.038 0.000 0.966 237 S CA -0.266 57.954 58.200 0.034 0.000 0.911 237 S CB -0.130 63.087 63.200 0.028 0.000 0.780 237 S HN 0.401 nan 8.310 nan 0.000 0.514 238 D N 2.591 123.020 120.400 0.049 0.000 2.304 238 D HA 0.583 5.223 4.640 0.000 0.000 0.247 238 D C 0.250 176.590 176.300 0.067 0.000 1.089 238 D CA -0.075 53.961 54.000 0.060 0.000 0.910 238 D CB 1.380 42.223 40.800 0.070 0.000 1.199 238 D HN 0.365 nan 8.370 nan 0.000 0.426 239 A N 1.389 124.252 122.820 0.071 0.000 2.531 239 A HA 0.328 4.648 4.320 0.000 0.000 0.236 239 A C 1.432 179.073 177.584 0.096 0.000 1.062 239 A CA 0.478 52.555 52.037 0.066 0.000 0.760 239 A CB 0.190 19.224 19.000 0.058 0.000 0.995 239 A HN 0.637 nan 8.150 nan 0.000 0.501 240 A N 3.567 126.433 122.820 0.076 0.000 1.903 240 A HA -0.106 4.214 4.320 0.000 0.000 0.219 240 A C -0.140 177.560 177.584 0.192 0.000 1.191 240 A CA 2.218 54.320 52.037 0.110 0.000 0.638 240 A CB -1.742 17.299 19.000 0.068 0.000 0.823 240 A HN 0.648 nan 8.150 nan 0.000 0.451 241 P HA -0.117 nan 4.420 nan 0.000 0.219 241 P C 1.458 179.069 177.300 0.517 0.000 1.146 241 P CA 0.702 63.995 63.100 0.321 0.000 0.808 241 P CB -0.137 31.590 31.700 0.045 0.000 0.779 242 L N -0.817 120.632 121.223 0.378 0.000 1.994 242 L HA -0.240 4.100 4.340 0.000 0.000 0.208 242 L C 2.550 179.551 176.870 0.218 0.000 1.071 242 L CA 1.843 56.870 54.840 0.311 0.000 0.745 242 L CB -0.993 41.190 42.059 0.207 0.000 0.892 242 L HN 0.056 nan 8.230 nan 0.000 0.431 243 Q N -1.088 118.828 119.800 0.193 0.000 2.084 243 Q HA -0.269 4.071 4.340 0.000 0.000 0.202 243 Q C 2.081 178.177 176.000 0.161 0.000 0.978 243 Q CA 1.877 57.764 55.803 0.140 0.000 0.844 243 Q CB -0.425 28.391 28.738 0.130 0.000 0.898 243 Q HN 0.480 nan 8.270 nan 0.000 0.426 244 Y N 1.227 121.624 120.300 0.162 0.000 2.241 244 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 244 Y C 1.818 177.869 175.900 0.251 0.000 1.166 244 Y CA 1.161 59.385 58.100 0.207 0.000 1.203 244 Y CB -0.062 38.566 38.460 0.280 0.000 0.977 244 Y HN 0.148 nan 8.280 nan 0.000 0.529 245 L N 0.522 121.768 121.223 0.038 0.000 2.130 245 L HA 0.208 4.548 4.340 0.000 0.000 0.200 245 L C 2.518 179.363 176.870 -0.042 0.000 1.075 245 L CA 1.845 56.673 54.840 -0.020 0.000 0.768 245 L CB -1.698 40.447 42.059 0.144 0.000 0.933 245 L HN 0.215 nan 8.230 nan 0.000 0.451 246 A N 1.535 124.335 122.820 -0.033 0.000 1.882 246 A HA -0.245 4.075 4.320 0.000 0.000 0.220 246 A C 0.050 177.579 177.584 -0.091 0.000 1.253 246 A CA 2.814 54.822 52.037 -0.047 0.000 0.664 246 A CB -2.603 16.383 19.000 -0.023 0.000 0.838 246 A HN 0.527 nan 8.150 nan 0.000 0.460 247 P HA -0.205 nan 4.420 nan 0.000 0.218 247 P C 0.985 178.134 177.300 -0.252 0.000 1.146 247 P CA 1.804 64.766 63.100 -0.230 0.000 0.820 247 P CB -0.318 30.984 31.700 -0.663 0.000 0.778 248 Y N 0.087 120.295 120.300 -0.153 0.000 2.269 248 Y HA -0.052 4.498 4.550 0.000 0.000 0.294 248 Y C 2.916 178.774 175.900 -0.070 0.000 1.120 248 Y CA 0.908 58.925 58.100 -0.139 0.000 1.159 248 Y CB -0.924 37.404 38.460 -0.219 0.000 1.024 248 Y HN -0.075 nan 8.280 nan 0.000 0.532 249 S N 0.220 115.964 115.700 0.073 0.000 2.359 249 S HA -0.231 4.239 4.470 0.000 0.000 0.222 249 S C 2.427 177.048 174.600 0.035 0.000 1.038 249 S CA 1.482 59.697 58.200 0.025 0.000 1.051 249 S CB -1.188 62.001 63.200 -0.019 0.000 0.944 249 S HN 0.670 nan 8.310 nan 0.000 0.433 250 G N 0.280 109.098 108.800 0.030 0.000 2.476 250 G HA2 -0.330 3.630 3.960 0.000 0.000 0.218 250 G HA3 -0.330 3.630 3.960 0.000 0.000 0.218 250 G C 1.768 176.700 174.900 0.053 0.000 1.164 250 G CA 1.211 46.328 45.100 0.028 0.000 0.768 250 G HN 0.599 nan 8.290 nan 0.000 0.560 251 C N 0.470 119.841 119.300 0.117 0.000 2.398 251 C HA -0.083 4.377 4.460 0.000 0.000 0.276 251 C C 3.278 178.328 174.990 0.101 0.000 1.222 251 C CA 1.854 60.952 59.018 0.134 0.000 1.746 251 C CB -1.092 26.748 27.740 0.167 0.000 2.039 251 C HN 0.379 nan 8.230 nan 0.000 0.470 252 S N 0.543 116.300 115.700 0.095 0.000 2.353 252 S HA -0.219 4.251 4.470 0.000 0.000 0.222 252 S C 1.763 176.438 174.600 0.125 0.000 1.035 252 S CA 2.201 60.458 58.200 0.096 0.000 1.025 252 S CB -0.436 62.807 63.200 0.071 0.000 0.902 252 S HN 0.680 nan 8.310 nan 0.000 0.440 253 M N 0.564 120.222 119.600 0.097 0.000 2.195 253 M HA -0.104 4.376 4.480 0.000 0.000 0.260 253 M C 2.182 178.605 176.300 0.204 0.000 1.066 253 M CA 1.572 56.942 55.300 0.116 0.000 1.089 253 M CB -0.678 31.950 32.600 0.047 0.000 1.377 253 M HN 0.453 nan 8.290 nan 0.000 0.411 254 G N -0.764 108.110 108.800 0.123 0.000 2.887 254 G HA2 -0.006 3.954 3.960 0.000 0.000 0.211 254 G HA3 -0.006 3.954 3.960 0.000 0.000 0.211 254 G C 1.290 176.308 174.900 0.197 0.000 1.152 254 G CA -0.113 45.035 45.100 0.080 0.000 0.769 254 G HN 0.424 nan 8.290 nan 0.000 0.541 255 E N -0.282 120.036 120.200 0.198 0.000 2.072 255 E HA -0.112 4.238 4.350 0.000 0.000 0.190 255 E C 1.813 178.548 176.600 0.225 0.000 0.982 255 E CA 0.542 57.045 56.400 0.172 0.000 0.803 255 E CB -0.240 29.533 29.700 0.122 0.000 0.755 255 E HN 0.553 nan 8.360 nan 0.000 0.453 256 Y N 0.577 120.967 120.300 0.151 0.000 2.132 256 Y HA -0.339 4.211 4.550 -0.000 0.000 0.280 256 Y C 1.750 177.671 175.900 0.036 0.000 1.193 256 Y CA 1.769 59.917 58.100 0.080 0.000 1.157 256 Y CB -0.273 38.224 38.460 0.061 0.000 0.966 256 Y HN -0.028 nan 8.280 nan 0.000 0.511 257 F N 0.321 120.370 119.950 0.165 0.000 2.259 257 F HA -0.037 4.490 4.527 0.000 0.000 0.298 257 F C 2.709 178.464 175.800 -0.074 0.000 1.088 257 F CA 1.597 59.584 58.000 -0.022 0.000 1.358 257 F CB -0.732 38.261 39.000 -0.013 0.000 1.040 257 F HN 0.033 nan 8.300 nan 0.000 0.505 258 R N 0.403 121.012 120.500 0.180 0.000 2.090 258 R HA -0.118 4.222 4.340 0.000 0.000 0.228 258 R C 1.183 177.504 176.300 0.035 0.000 1.110 258 R CA 1.693 57.861 56.100 0.114 0.000 0.973 258 R CB -0.293 30.070 30.300 0.106 0.000 0.869 258 R HN 0.099 nan 8.270 nan 0.000 0.440 259 D N 0.314 120.705 120.400 -0.014 0.000 2.323 259 D HA -0.014 4.626 4.640 0.000 0.000 0.209 259 D C -0.043 176.181 176.300 -0.127 0.000 0.973 259 D CA 0.597 54.572 54.000 -0.043 0.000 0.874 259 D CB 0.068 40.850 40.800 -0.029 0.000 0.930 259 D HN 0.163 nan 8.370 nan 0.000 0.521 260 N N 0.066 118.611 118.700 -0.259 0.000 2.714 260 N HA 0.249 4.989 4.740 0.000 0.000 0.298 260 N C 0.709 176.097 175.510 -0.203 0.000 1.298 260 N CA 0.046 52.923 53.050 -0.287 0.000 1.007 260 N CB 0.609 38.792 38.487 -0.506 0.000 1.318 260 N HN 0.013 nan 8.380 nan 0.000 0.516 261 G N 0.447 109.177 108.800 -0.117 0.000 2.283 261 G HA2 -0.338 3.622 3.960 0.000 0.000 0.280 261 G HA3 -0.338 3.622 3.960 0.000 0.000 0.280 261 G C 0.195 174.989 174.900 -0.176 0.000 1.029 261 G CA 0.665 45.703 45.100 -0.103 0.000 0.840 261 G HN 0.385 nan 8.290 nan 0.000 0.505 262 K N -1.181 119.124 120.400 -0.159 0.000 2.312 262 K HA 0.669 4.989 4.320 0.000 0.000 0.236 262 K C -0.669 175.918 176.600 -0.022 0.000 1.079 262 K CA -1.086 55.098 56.287 -0.171 0.000 0.900 262 K CB 1.080 33.505 32.500 -0.124 0.000 1.297 262 K HN 0.193 nan 8.250 nan 0.000 0.498 263 H N -0.405 118.765 119.070 0.165 0.000 2.547 263 H HA 0.544 5.100 4.556 0.000 0.000 0.342 263 H C -1.037 174.394 175.328 0.171 0.000 1.048 263 H CA -0.796 55.339 56.048 0.145 0.000 1.204 263 H CB 1.742 31.576 29.762 0.119 0.000 1.493 263 H HN 0.721 nan 8.280 nan 0.000 0.511 264 A N 2.791 125.737 122.820 0.210 0.000 2.423 264 A HA 0.660 4.980 4.320 0.000 0.000 0.304 264 A C -1.370 176.218 177.584 0.005 0.000 1.104 264 A CA -0.692 51.387 52.037 0.069 0.000 0.757 264 A CB 1.779 20.744 19.000 -0.058 0.000 1.313 264 A HN 0.469 nan 8.150 nan 0.000 0.423 265 L N 1.560 122.759 121.223 -0.040 0.000 2.376 265 L HA 0.735 5.075 4.340 0.000 0.000 0.275 265 L C -1.191 175.602 176.870 -0.128 0.000 0.987 265 L CA -0.297 54.498 54.840 -0.075 0.000 0.828 265 L CB 1.238 43.262 42.059 -0.059 0.000 1.249 265 L HN 0.701 nan 8.230 nan 0.000 0.409 266 I N 5.556 126.004 120.570 -0.204 0.000 2.474 266 I HA 0.521 4.691 4.170 0.000 0.000 0.294 266 I C -1.112 174.712 176.117 -0.488 0.000 1.005 266 I CA -0.666 60.420 61.300 -0.357 0.000 1.113 266 I CB 1.508 39.237 38.000 -0.451 0.000 1.289 266 I HN 0.627 nan 8.210 nan 0.000 0.436 267 I N 7.539 127.832 120.570 -0.462 0.000 2.406 267 I HA 0.277 4.447 4.170 0.000 0.000 0.290 267 I C -1.305 174.488 176.117 -0.540 0.000 0.999 267 I CA -0.495 60.567 61.300 -0.397 0.000 1.124 267 I CB 1.439 39.378 38.000 -0.101 0.000 1.289 267 I HN 0.437 nan 8.210 nan 0.000 0.441 268 Y N 4.353 124.527 120.300 -0.211 0.000 2.369 268 Y HA 0.362 4.912 4.550 -0.000 0.000 0.337 268 Y C -0.250 175.510 175.900 -0.233 0.000 0.961 268 Y CA -0.709 57.242 58.100 -0.248 0.000 1.186 268 Y CB 0.953 39.282 38.460 -0.219 0.000 1.139 268 Y HN 0.396 nan 8.280 nan 0.000 0.494 269 D N 3.626 123.926 120.400 -0.166 0.000 2.375 269 D HA 0.202 4.842 4.640 0.000 0.000 0.259 269 D C -1.490 174.761 176.300 -0.082 0.000 1.235 269 D CA -0.476 53.443 54.000 -0.134 0.000 0.924 269 D CB 0.510 41.176 40.800 -0.223 0.000 1.143 269 D HN 0.687 nan 8.370 nan 0.000 0.529 270 D N 0.335 120.718 120.400 -0.027 0.000 2.552 270 D HA 0.259 4.899 4.640 0.000 0.000 0.239 270 D C 0.990 177.278 176.300 -0.021 0.000 1.139 270 D CA -0.765 53.223 54.000 -0.020 0.000 0.914 270 D CB 1.214 42.014 40.800 -0.001 0.000 1.461 270 D HN 0.055 nan 8.370 nan 0.000 0.462 271 L N 0.214 121.398 121.223 -0.063 0.000 2.275 271 L HA -0.092 4.248 4.340 0.000 0.000 0.215 271 L C 1.843 178.728 176.870 0.024 0.000 1.119 271 L CA 0.846 55.626 54.840 -0.100 0.000 0.790 271 L CB -0.436 41.382 42.059 -0.402 0.000 0.919 271 L HN 0.460 nan 8.230 nan 0.000 0.443 272 S N 0.019 115.729 115.700 0.016 0.000 2.382 272 S HA -0.172 4.298 4.470 0.000 0.000 0.228 272 S C 1.930 176.609 174.600 0.133 0.000 1.027 272 S CA 1.289 59.537 58.200 0.081 0.000 0.991 272 S CB -0.043 63.194 63.200 0.061 0.000 0.823 272 S HN 0.399 nan 8.310 nan 0.000 0.469 273 K N 0.896 121.356 120.400 0.099 0.000 2.167 273 K HA 0.004 4.324 4.320 0.000 0.000 0.203 273 K C 2.420 179.100 176.600 0.132 0.000 1.052 273 K CA 0.593 56.945 56.287 0.107 0.000 0.956 273 K CB -0.084 32.460 32.500 0.073 0.000 0.735 273 K HN 0.315 nan 8.250 nan 0.000 0.451 274 Q N 0.826 120.700 119.800 0.123 0.000 2.046 274 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 274 Q C 2.076 178.213 176.000 0.228 0.000 0.975 274 Q CA 1.530 57.419 55.803 0.144 0.000 0.836 274 Q CB -0.085 28.690 28.738 0.062 0.000 0.896 274 Q HN 0.300 nan 8.270 nan 0.000 0.428 275 A N 0.261 123.233 122.820 0.254 0.000 1.917 275 A HA -0.166 4.154 4.320 0.000 0.000 0.219 275 A C 2.261 180.099 177.584 0.424 0.000 1.182 275 A CA 1.730 53.950 52.037 0.305 0.000 0.633 275 A CB -0.856 18.301 19.000 0.261 0.000 0.819 275 A HN 0.305 nan 8.150 nan 0.000 0.448 276 V N -0.161 119.957 119.914 0.339 0.000 2.255 276 V HA -0.290 3.830 4.120 0.000 0.000 0.247 276 V C 3.079 179.275 176.094 0.170 0.000 1.051 276 V CA 2.076 64.520 62.300 0.239 0.000 1.018 276 V CB -1.383 30.538 31.823 0.164 0.000 0.641 276 V HN 0.645 nan 8.190 nan 0.000 0.445 277 A N -0.901 122.031 122.820 0.186 0.000 1.892 277 A HA -0.316 4.004 4.320 0.000 0.000 0.218 277 A C 2.189 179.890 177.584 0.195 0.000 1.188 277 A CA 2.381 54.523 52.037 0.174 0.000 0.631 277 A CB -0.879 18.247 19.000 0.210 0.000 0.822 277 A HN 0.641 nan 8.150 nan 0.000 0.447 278 Y N 0.253 120.644 120.300 0.151 0.000 2.224 278 Y HA -0.170 4.380 4.550 -0.000 0.000 0.289 278 Y C 2.492 178.429 175.900 0.061 0.000 1.146 278 Y CA 1.905 60.072 58.100 0.111 0.000 1.182 278 Y CB -0.365 38.205 38.460 0.183 0.000 0.983 278 Y HN 0.340 nan 8.280 nan 0.000 0.524 279 R N 0.211 120.742 120.500 0.052 0.000 2.096 279 R HA -0.233 4.107 4.340 0.000 0.000 0.235 279 R C 2.425 178.636 176.300 -0.148 0.000 1.127 279 R CA 1.726 57.776 56.100 -0.082 0.000 0.968 279 R CB -0.318 29.909 30.300 -0.122 0.000 0.861 279 R HN 0.566 nan 8.270 nan 0.000 0.440 280 Q N 0.409 120.154 119.800 -0.091 0.000 2.002 280 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 280 Q C 2.047 177.965 176.000 -0.136 0.000 0.988 280 Q CA 2.428 58.177 55.803 -0.089 0.000 0.843 280 Q CB -0.126 28.587 28.738 -0.040 0.000 0.908 280 Q HN 0.382 nan 8.270 nan 0.000 0.420 281 M N -0.051 119.443 119.600 -0.176 0.000 2.080 281 M HA -0.186 4.294 4.480 0.000 0.000 0.260 281 M C 2.463 178.593 176.300 -0.282 0.000 1.068 281 M CA 1.712 56.874 55.300 -0.231 0.000 1.109 281 M CB -0.300 32.126 32.600 -0.289 0.000 1.342 281 M HN 0.131 nan 8.290 nan 0.000 0.405 282 S N 0.945 116.396 115.700 -0.414 0.000 2.359 282 S HA -0.135 4.335 4.470 0.000 0.000 0.223 282 S C 1.903 176.388 174.600 -0.190 0.000 1.039 282 S CA 1.423 59.419 58.200 -0.340 0.000 1.042 282 S CB -0.562 62.408 63.200 -0.383 0.000 0.915 282 S HN 0.373 nan 8.310 nan 0.000 0.439 283 L N 0.765 121.890 121.223 -0.164 0.000 2.093 283 L HA -0.073 4.267 4.340 0.000 0.000 0.208 283 L C 2.286 179.097 176.870 -0.098 0.000 1.085 283 L CA 0.919 55.690 54.840 -0.115 0.000 0.755 283 L CB -0.497 41.498 42.059 -0.108 0.000 0.904 283 L HN 0.279 nan 8.230 nan 0.000 0.435 284 L N -0.489 120.671 121.223 -0.105 0.000 2.083 284 L HA -0.196 4.144 4.340 0.000 0.000 0.209 284 L C 2.013 178.836 176.870 -0.080 0.000 1.083 284 L CA 1.014 55.803 54.840 -0.085 0.000 0.752 284 L CB -0.206 41.800 42.059 -0.087 0.000 0.899 284 L HN 0.274 nan 8.230 nan 0.000 0.433 285 L N -0.382 120.784 121.223 -0.095 0.000 2.693 285 L HA 0.043 4.383 4.340 0.000 0.000 0.242 285 L C 0.796 177.626 176.870 -0.068 0.000 1.157 285 L CA 0.105 54.897 54.840 -0.081 0.000 0.929 285 L CB -0.304 41.698 42.059 -0.095 0.000 1.103 285 L HN 0.268 nan 8.230 nan 0.000 0.430 286 R N -0.733 119.727 120.500 -0.066 0.000 3.989 286 R HA -0.194 4.146 4.340 0.000 0.000 0.377 286 R C 0.649 176.919 176.300 -0.049 0.000 1.158 286 R CA 0.564 56.633 56.100 -0.052 0.000 1.035 286 R CB -1.481 28.794 30.300 -0.041 0.000 1.557 286 R HN 0.383 nan 8.270 nan 0.000 0.551 287 R N 1.289 121.753 120.500 -0.060 0.000 2.827 287 R HA 0.108 4.448 4.340 0.000 0.000 0.269 287 R C -2.073 174.205 176.300 -0.038 0.000 1.048 287 R CA -0.830 55.241 56.100 -0.047 0.000 1.173 287 R CB 0.298 30.563 30.300 -0.058 0.000 1.070 287 R HN -0.148 nan 8.270 nan 0.000 0.498 288 P HA 0.217 nan 4.420 nan 0.000 0.287 288 P C -2.430 174.865 177.300 -0.009 0.000 1.294 288 P CA -1.257 61.834 63.100 -0.015 0.000 0.776 288 P CB 0.893 32.590 31.700 -0.005 0.000 0.889 289 P HA 0.410 nan 4.420 nan 0.000 0.274 289 P C 0.270 177.560 177.300 -0.017 0.000 1.231 289 P CA -0.047 63.041 63.100 -0.021 0.000 0.790 289 P CB 0.954 32.629 31.700 -0.042 0.000 0.951 290 G N 0.345 109.135 108.800 -0.017 0.000 3.107 290 G HA2 0.353 4.313 3.960 0.000 0.000 0.233 290 G HA3 0.353 4.313 3.960 0.000 0.000 0.233 290 G C -0.877 173.970 174.900 -0.089 0.000 1.168 290 G CA -0.950 44.117 45.100 -0.055 0.000 0.801 290 G HN 0.357 nan 8.290 nan 0.000 0.605 291 R N 1.216 121.592 120.500 -0.206 0.000 2.695 291 R HA 0.016 4.356 4.340 0.000 0.000 0.304 291 R C 0.195 176.476 176.300 -0.032 0.000 0.836 291 R CA 1.317 57.277 56.100 -0.234 0.000 1.135 291 R CB -0.364 29.551 30.300 -0.641 0.000 0.882 291 R HN 0.715 nan 8.270 nan 0.000 0.413 292 E N 1.847 122.062 120.200 0.025 0.000 2.883 292 E HA -0.363 3.987 4.350 0.000 0.000 0.271 292 E C 0.433 176.993 176.600 -0.065 0.000 1.049 292 E CA 0.484 56.929 56.400 0.075 0.000 0.817 292 E CB -1.280 28.609 29.700 0.316 0.000 1.407 292 E HN 0.908 nan 8.360 nan 0.000 0.434 293 A N -2.057 120.726 122.820 -0.063 0.000 3.153 293 A HA -0.314 4.006 4.320 0.000 0.000 0.265 293 A C 0.228 177.724 177.584 -0.146 0.000 1.212 293 A CA 1.805 53.771 52.037 -0.117 0.000 1.018 293 A CB -2.162 16.743 19.000 -0.158 0.000 1.130 293 A HN 0.440 nan 8.150 nan 0.000 0.873 294 Y N 0.132 120.455 120.300 0.039 0.000 2.457 294 Y HA 0.391 4.941 4.550 -0.000 0.000 0.341 294 Y C -1.310 174.639 175.900 0.082 0.000 1.240 294 Y CA -1.004 57.158 58.100 0.104 0.000 1.437 294 Y CB 0.100 38.712 38.460 0.254 0.000 1.328 294 Y HN 0.208 nan 8.280 nan 0.000 0.588 295 P HA 0.018 nan 4.420 nan 0.000 0.271 295 P C 0.603 178.054 177.300 0.253 0.000 1.233 295 P CA 0.161 63.372 63.100 0.185 0.000 0.789 295 P CB 0.641 32.445 31.700 0.173 0.000 0.951 296 G N 0.880 109.793 108.800 0.188 0.000 2.471 296 G HA2 -0.166 3.794 3.960 0.000 0.000 0.219 296 G HA3 -0.166 3.794 3.960 0.000 0.000 0.219 296 G C 0.646 175.702 174.900 0.261 0.000 1.125 296 G CA 0.445 45.664 45.100 0.198 0.000 0.775 296 G HN 0.650 nan 8.290 nan 0.000 0.548 297 D N 0.354 120.922 120.400 0.280 0.000 2.427 297 D HA 0.072 4.712 4.640 0.000 0.000 0.224 297 D C 1.571 178.060 176.300 0.315 0.000 1.157 297 D CA -0.356 53.828 54.000 0.308 0.000 0.828 297 D CB 0.351 41.328 40.800 0.295 0.000 0.974 297 D HN 0.112 nan 8.370 nan 0.000 0.498 298 V N -0.039 120.064 119.914 0.315 0.000 3.217 298 V HA -0.028 4.092 4.120 0.000 0.000 0.264 298 V C 1.431 177.534 176.094 0.015 0.000 1.135 298 V CA 0.618 63.022 62.300 0.172 0.000 1.142 298 V CB -0.845 31.123 31.823 0.242 0.000 0.754 298 V HN 0.220 nan 8.190 nan 0.000 0.484 299 F N -0.123 119.828 119.950 0.003 0.000 2.179 299 F HA -0.047 4.480 4.527 0.000 0.000 0.292 299 F C 2.059 177.888 175.800 0.048 0.000 1.089 299 F CA 1.880 59.868 58.000 -0.019 0.000 1.295 299 F CB -0.666 38.335 39.000 0.003 0.000 1.041 299 F HN 0.290 nan 8.300 nan 0.000 0.487 300 Y N 1.167 121.394 120.300 -0.121 0.000 2.114 300 Y HA -0.288 4.262 4.550 -0.000 0.000 0.282 300 Y C 2.352 178.100 175.900 -0.254 0.000 1.165 300 Y CA 1.988 59.959 58.100 -0.216 0.000 1.148 300 Y CB -1.099 37.348 38.460 -0.022 0.000 0.972 300 Y HN 0.255 nan 8.280 nan 0.000 0.504 301 L N -0.471 120.581 121.223 -0.286 0.000 2.103 301 L HA -0.347 3.993 4.340 0.000 0.000 0.215 301 L C 2.072 178.701 176.870 -0.402 0.000 1.080 301 L CA 2.607 57.187 54.840 -0.433 0.000 0.764 301 L CB -0.556 41.163 42.059 -0.567 0.000 0.890 301 L HN 0.414 nan 8.230 nan 0.000 0.435 302 H N -2.206 116.653 119.070 -0.352 0.000 2.451 302 H HA 0.026 4.582 4.556 0.000 0.000 0.294 302 H C 2.366 177.439 175.328 -0.425 0.000 1.028 302 H CA 0.680 56.502 56.048 -0.377 0.000 1.349 302 H CB 0.123 29.692 29.762 -0.322 0.000 1.444 302 H HN 0.496 nan 8.280 nan 0.000 0.538 303 S N 1.487 116.904 115.700 -0.471 0.000 2.399 303 S HA -0.210 4.260 4.470 0.000 0.000 0.231 303 S C 1.997 176.423 174.600 -0.290 0.000 1.022 303 S CA 1.243 59.166 58.200 -0.462 0.000 0.983 303 S CB -0.226 62.527 63.200 -0.746 0.000 0.803 303 S HN 0.529 nan 8.310 nan 0.000 0.480 304 R N 0.676 120.953 120.500 -0.372 0.000 2.246 304 R HA 0.279 4.619 4.340 0.000 0.000 0.199 304 R C 2.133 178.337 176.300 -0.160 0.000 0.984 304 R CA 0.653 56.566 56.100 -0.311 0.000 1.015 304 R CB -0.452 29.466 30.300 -0.636 0.000 0.930 304 R HN 0.477 nan 8.270 nan 0.000 0.475 305 L N 0.442 121.590 121.223 -0.126 0.000 2.209 305 L HA 0.161 4.501 4.340 0.000 0.000 0.207 305 L C 1.688 178.484 176.870 -0.123 0.000 1.094 305 L CA 1.168 55.952 54.840 -0.093 0.000 0.790 305 L CB 0.121 41.969 42.059 -0.352 0.000 0.932 305 L HN 0.166 nan 8.230 nan 0.000 0.447 306 L N -0.831 120.309 121.223 -0.137 0.000 2.529 306 L HA 0.115 4.455 4.340 0.000 0.000 0.223 306 L C 2.126 178.973 176.870 -0.038 0.000 1.113 306 L CA -0.036 54.761 54.840 -0.071 0.000 0.861 306 L CB -0.225 41.777 42.059 -0.095 0.000 1.012 306 L HN 0.227 nan 8.230 nan 0.000 0.461 307 E N 0.664 120.832 120.200 -0.053 0.000 2.152 307 E HA -0.114 4.236 4.350 0.000 0.000 0.192 307 E C 1.716 178.308 176.600 -0.014 0.000 0.983 307 E CA 0.592 56.974 56.400 -0.030 0.000 0.818 307 E CB 0.042 29.724 29.700 -0.030 0.000 0.758 307 E HN 0.430 nan 8.360 nan 0.000 0.467 308 R N 0.658 121.155 120.500 -0.006 0.000 2.395 308 R HA 0.045 4.385 4.340 0.000 0.000 0.203 308 R C 0.388 176.704 176.300 0.027 0.000 1.076 308 R CA 0.253 56.361 56.100 0.013 0.000 1.059 308 R CB 0.012 30.329 30.300 0.030 0.000 0.860 308 R HN -0.074 nan 8.270 nan 0.000 0.476 309 A N 0.515 123.348 122.820 0.022 0.000 2.318 309 A HA 0.785 5.105 4.320 0.000 0.000 0.317 309 A C -0.470 177.115 177.584 0.003 0.000 1.159 309 A CA -0.247 51.803 52.037 0.021 0.000 0.799 309 A CB 1.294 20.312 19.000 0.031 0.000 1.194 309 A HN 0.215 nan 8.150 nan 0.000 0.479 310 A N 1.873 124.692 122.820 -0.002 0.000 2.552 310 A HA 0.766 5.086 4.320 0.000 0.000 0.308 310 A C -1.376 176.203 177.584 -0.009 0.000 1.114 310 A CA -0.538 51.492 52.037 -0.012 0.000 0.610 310 A CB 0.498 19.484 19.000 -0.024 0.000 1.402 310 A HN 1.020 nan 8.150 nan 0.000 0.563 311 K N 1.119 121.510 120.400 -0.015 0.000 2.307 311 K HA 0.640 4.960 4.320 0.000 0.000 0.263 311 K C -0.881 175.715 176.600 -0.007 0.000 0.973 311 K CA -0.343 55.944 56.287 0.000 0.000 0.846 311 K CB 0.604 33.101 32.500 -0.005 0.000 1.100 311 K HN 0.576 nan 8.250 nan 0.000 0.438 312 M N 3.543 123.154 119.600 0.018 0.000 2.216 312 M HA 0.211 4.691 4.480 0.000 0.000 0.356 312 M C 0.116 176.452 176.300 0.061 0.000 1.205 312 M CA -0.827 54.474 55.300 0.001 0.000 1.122 312 M CB 0.306 32.929 32.600 0.038 0.000 1.571 312 M HN 0.727 nan 8.290 nan 0.000 0.464 313 N N 1.763 120.504 118.700 0.068 0.000 2.340 313 N HA -0.012 4.728 4.740 0.000 0.000 0.236 313 N C 0.125 175.741 175.510 0.178 0.000 1.296 313 N CA -0.049 53.074 53.050 0.121 0.000 0.896 313 N CB 0.465 39.031 38.487 0.130 0.000 1.127 313 N HN 0.458 nan 8.380 nan 0.000 0.442 314 D N -0.307 120.169 120.400 0.127 0.000 2.309 314 D HA -0.109 4.531 4.640 0.000 0.000 0.212 314 D C 1.529 177.884 176.300 0.092 0.000 0.968 314 D CA 1.208 55.267 54.000 0.097 0.000 0.882 314 D CB -0.337 40.498 40.800 0.059 0.000 0.918 314 D HN 0.734 nan 8.370 nan 0.000 0.503 315 A N 0.196 123.094 122.820 0.130 0.000 2.084 315 A HA -0.170 4.150 4.320 0.000 0.000 0.221 315 A C 1.107 178.582 177.584 -0.181 0.000 1.161 315 A CA 1.105 53.140 52.037 -0.003 0.000 0.653 315 A CB -0.425 18.606 19.000 0.051 0.000 0.802 315 A HN 0.188 nan 8.150 nan 0.000 0.457 316 F N -1.994 117.952 119.950 -0.006 0.000 2.791 316 F HA 0.466 4.993 4.527 0.000 0.000 0.316 316 F C 1.405 177.193 175.800 -0.020 0.000 1.134 316 F CA -0.067 57.925 58.000 -0.014 0.000 1.222 316 F CB 0.359 39.355 39.000 -0.008 0.000 1.034 316 F HN 0.265 nan 8.300 nan 0.000 0.516 317 G N -0.333 108.546 108.800 0.131 0.000 2.159 317 G HA2 -0.070 3.890 3.960 0.000 0.000 0.227 317 G HA3 -0.070 3.890 3.960 0.000 0.000 0.227 317 G C 1.228 176.167 174.900 0.066 0.000 0.986 317 G CA -0.027 45.107 45.100 0.057 0.000 0.651 317 G HN 1.053 nan 8.290 nan 0.000 0.523 318 G N -0.280 108.587 108.800 0.112 0.000 2.380 318 G HA2 0.118 4.078 3.960 0.000 0.000 0.298 318 G HA3 0.118 4.078 3.960 0.000 0.000 0.298 318 G C 1.375 176.376 174.900 0.169 0.000 0.989 318 G CA 1.307 46.480 45.100 0.123 0.000 0.836 318 G HN 2.012 nan 8.290 nan 0.000 0.511 319 G N -0.904 107.973 108.800 0.128 0.000 2.651 319 G HA2 0.677 4.637 3.960 0.000 0.000 0.260 319 G HA3 0.677 4.637 3.960 0.000 0.000 0.260 319 G C 0.269 175.315 174.900 0.244 0.000 1.216 319 G CA 0.782 45.988 45.100 0.177 0.000 0.913 319 G HN 1.787 nan 8.290 nan 0.000 0.535 320 S N -1.236 114.658 115.700 0.323 0.000 2.533 320 S HA 0.517 4.987 4.470 0.000 0.000 0.271 320 S C -1.533 173.139 174.600 0.120 0.000 1.143 320 S CA -0.826 57.462 58.200 0.147 0.000 0.891 320 S CB 1.892 65.099 63.200 0.011 0.000 1.105 320 S HN 0.762 nan 8.310 nan 0.000 0.468 321 L N 2.655 123.913 121.223 0.057 0.000 2.287 321 L HA 0.697 5.037 4.340 0.000 0.000 0.287 321 L C -0.277 176.590 176.870 -0.005 0.000 1.022 321 L CA 0.334 55.193 54.840 0.032 0.000 0.814 321 L CB 1.302 43.383 42.059 0.036 0.000 1.217 321 L HN 0.970 nan 8.230 nan 0.000 0.420 322 T N 4.125 118.660 114.554 -0.031 0.000 2.867 322 T HA 0.823 5.173 4.350 0.000 0.000 0.282 322 T C -0.442 174.219 174.700 -0.067 0.000 1.000 322 T CA -0.406 61.666 62.100 -0.048 0.000 1.042 322 T CB 1.465 70.295 68.868 -0.064 0.000 0.973 322 T HN 0.763 nan 8.240 nan 0.000 0.465 323 A N 3.148 125.937 122.820 -0.051 0.000 2.319 323 A HA 0.722 5.042 4.320 0.000 0.000 0.310 323 A C -0.696 176.858 177.584 -0.051 0.000 1.152 323 A CA -0.711 51.287 52.037 -0.065 0.000 0.783 323 A CB 0.579 19.604 19.000 0.042 0.000 1.184 323 A HN 0.837 nan 8.150 nan 0.000 0.474 324 L N 5.003 126.169 121.223 -0.096 0.000 2.356 324 L HA 0.364 4.704 4.340 0.000 0.000 0.264 324 L C -2.344 174.506 176.870 -0.035 0.000 1.029 324 L CA -1.720 53.090 54.840 -0.050 0.000 0.897 324 L CB 1.587 43.617 42.059 -0.047 0.000 1.256 324 L HN 0.498 nan 8.230 nan 0.000 0.444 325 P HA 0.233 nan 4.420 nan 0.000 0.282 325 P C -0.596 176.707 177.300 0.005 0.000 1.249 325 P CA -0.286 62.866 63.100 0.087 0.000 0.806 325 P CB 2.420 34.150 31.700 0.050 0.000 0.984 326 V N 4.270 124.181 119.914 -0.005 0.000 2.581 326 V HA 0.446 4.566 4.120 0.000 0.000 0.303 326 V C 0.334 176.410 176.094 -0.030 0.000 1.041 326 V CA -0.631 61.665 62.300 -0.007 0.000 0.907 326 V CB 1.726 33.554 31.823 0.008 0.000 0.994 326 V HN 0.431 nan 8.190 nan 0.000 0.442 327 I N 3.135 123.696 120.570 -0.014 0.000 2.533 327 I HA 0.390 4.560 4.170 0.000 0.000 0.290 327 I C -0.188 175.941 176.117 0.020 0.000 1.056 327 I CA -0.393 60.895 61.300 -0.020 0.000 1.057 327 I CB 2.095 40.066 38.000 -0.049 0.000 1.240 327 I HN 0.774 nan 8.210 nan 0.000 0.423 328 E N 5.229 125.447 120.200 0.030 0.000 2.014 328 E HA 0.306 4.656 4.350 0.000 0.000 0.275 328 E C -0.285 176.348 176.600 0.055 0.000 0.997 328 E CA -0.414 56.013 56.400 0.046 0.000 0.804 328 E CB 0.785 30.512 29.700 0.044 0.000 1.090 328 E HN 0.681 nan 8.360 nan 0.000 0.401 329 T N 2.093 116.688 114.554 0.070 0.000 2.899 329 T HA 0.195 4.545 4.350 0.000 0.000 0.295 329 T C 0.163 174.906 174.700 0.071 0.000 1.033 329 T CA -0.849 61.295 62.100 0.072 0.000 1.084 329 T CB 1.320 70.248 68.868 0.099 0.000 0.979 329 T HN 0.351 nan 8.240 nan 0.000 0.532 330 Q N 0.779 120.619 119.800 0.065 0.000 2.333 330 Q HA 0.509 4.849 4.340 0.000 0.000 0.265 330 Q C 0.508 176.542 176.000 0.056 0.000 0.989 330 Q CA -0.082 55.755 55.803 0.057 0.000 0.842 330 Q CB 1.384 30.156 28.738 0.057 0.000 1.262 330 Q HN 1.199 nan 8.270 nan 0.000 0.451 331 A N 2.491 125.342 122.820 0.051 0.000 2.783 331 A HA -0.188 4.132 4.320 0.000 0.000 0.292 331 A C 1.109 178.739 177.584 0.075 0.000 1.495 331 A CA 1.442 53.509 52.037 0.050 0.000 0.787 331 A CB -2.140 16.883 19.000 0.038 0.000 1.017 331 A HN 1.521 nan 8.150 nan 0.000 0.516 332 G N -1.266 107.601 108.800 0.113 0.000 2.155 332 G HA2 -0.230 3.730 3.960 0.000 0.000 0.257 332 G HA3 -0.230 3.730 3.960 0.000 0.000 0.257 332 G C -0.027 174.948 174.900 0.124 0.000 0.983 332 G CA 1.011 46.226 45.100 0.192 0.000 0.676 332 G HN 1.590 nan 8.290 nan 0.000 0.528 333 D N 0.809 121.249 120.400 0.067 0.000 2.416 333 D HA 0.355 4.995 4.640 0.000 0.000 0.240 333 D C 1.559 177.847 176.300 -0.020 0.000 1.250 333 D CA 0.306 54.320 54.000 0.023 0.000 0.967 333 D CB 0.347 41.167 40.800 0.034 0.000 1.059 333 D HN 0.611 nan 8.370 nan 0.000 0.512 334 V N 1.646 121.501 119.914 -0.099 0.000 3.272 334 V HA 0.215 4.335 4.120 0.000 0.000 0.361 334 V C 0.693 176.719 176.094 -0.114 0.000 1.288 334 V CA 0.146 62.344 62.300 -0.170 0.000 1.315 334 V CB -0.827 30.759 31.823 -0.395 0.000 1.235 334 V HN 0.442 nan 8.190 nan 0.000 0.465 335 S N -1.149 114.519 115.700 -0.053 0.000 3.025 335 S HA 0.727 5.197 4.470 0.000 0.000 0.251 335 S C 0.543 175.152 174.600 0.015 0.000 0.954 335 S CA 0.199 58.383 58.200 -0.026 0.000 1.092 335 S CB 0.374 63.559 63.200 -0.025 0.000 1.079 335 S HN 0.963 nan 8.310 nan 0.000 0.543 336 A N 1.157 123.993 122.820 0.027 0.000 2.262 336 A HA 0.607 4.927 4.320 0.000 0.000 0.273 336 A C 0.758 178.409 177.584 0.113 0.000 1.202 336 A CA -0.299 51.785 52.037 0.078 0.000 0.811 336 A CB -0.233 18.818 19.000 0.084 0.000 1.159 336 A HN 0.483 nan 8.150 nan 0.000 0.505 337 Y N -0.597 119.704 120.300 0.002 0.000 2.070 337 Y HA -0.191 4.359 4.550 -0.000 0.000 0.279 337 Y C 1.969 177.842 175.900 -0.045 0.000 1.134 337 Y CA 1.970 60.059 58.100 -0.018 0.000 1.113 337 Y CB -0.038 38.418 38.460 -0.007 0.000 0.981 337 Y HN 0.441 nan 8.280 nan 0.000 0.487 338 I N 0.470 120.974 120.570 -0.111 0.000 2.252 338 I HA -0.152 4.018 4.170 0.000 0.000 0.245 338 I C -0.690 175.351 176.117 -0.127 0.000 1.102 338 I CA 1.108 62.278 61.300 -0.216 0.000 1.385 338 I CB -2.747 35.141 38.000 -0.188 0.000 1.064 338 I HN 0.224 nan 8.210 nan 0.000 0.414 339 P HA -0.121 nan 4.420 nan 0.000 0.216 339 P C 1.883 179.136 177.300 -0.080 0.000 1.153 339 P CA 2.173 65.229 63.100 -0.073 0.000 0.848 339 P CB -0.212 31.453 31.700 -0.059 0.000 0.787 340 T N -3.756 110.756 114.554 -0.071 0.000 2.821 340 T HA -0.121 4.229 4.350 0.000 0.000 0.267 340 T C 1.725 176.390 174.700 -0.059 0.000 1.046 340 T CA 1.235 63.298 62.100 -0.062 0.000 1.139 340 T CB -1.149 67.695 68.868 -0.041 0.000 0.871 340 T HN -0.066 nan 8.240 nan 0.000 0.454 341 N N 1.549 120.188 118.700 -0.101 0.000 2.007 341 N HA -0.077 4.663 4.740 0.000 0.000 0.197 341 N C 1.950 177.513 175.510 0.089 0.000 1.050 341 N CA 1.450 54.509 53.050 0.015 0.000 0.856 341 N CB -1.082 37.388 38.487 -0.027 0.000 1.050 341 N HN 0.288 nan 8.380 nan 0.000 0.423 342 V N 1.346 121.248 119.914 -0.021 0.000 2.407 342 V HA -0.128 3.992 4.120 0.000 0.000 0.248 342 V C 2.203 178.274 176.094 -0.039 0.000 1.055 342 V CA 1.024 63.280 62.300 -0.073 0.000 1.049 342 V CB -0.401 31.306 31.823 -0.192 0.000 0.662 342 V HN 0.291 nan 8.190 nan 0.000 0.455 343 I N 0.829 121.376 120.570 -0.038 0.000 2.264 343 I HA -0.227 3.943 4.170 0.000 0.000 0.248 343 I C 2.487 178.603 176.117 -0.001 0.000 1.111 343 I CA 1.951 63.233 61.300 -0.031 0.000 1.382 343 I CB -0.331 37.639 38.000 -0.049 0.000 1.060 343 I HN 0.489 nan 8.210 nan 0.000 0.418 344 S N 0.107 115.824 115.700 0.027 0.000 2.607 344 S HA 0.068 4.538 4.470 0.000 0.000 0.224 344 S C 1.556 176.228 174.600 0.120 0.000 0.969 344 S CA 0.278 58.514 58.200 0.060 0.000 0.927 344 S CB -0.248 62.983 63.200 0.053 0.000 0.772 344 S HN 0.396 nan 8.310 nan 0.000 0.533 345 I N 1.402 122.030 120.570 0.097 0.000 2.834 345 I HA 0.058 4.228 4.170 0.000 0.000 0.239 345 I C 1.575 177.703 176.117 0.018 0.000 1.073 345 I CA 0.568 61.905 61.300 0.063 0.000 1.459 345 I CB -0.955 37.040 38.000 -0.009 0.000 1.288 345 I HN 0.354 nan 8.210 nan 0.000 0.455 346 T N -0.180 114.371 114.554 -0.006 0.000 2.788 346 T HA -0.079 4.271 4.350 0.000 0.000 0.333 346 T C 0.215 174.914 174.700 -0.001 0.000 1.090 346 T CA -0.101 61.993 62.100 -0.010 0.000 1.094 346 T CB 0.216 69.073 68.868 -0.019 0.000 0.999 346 T HN 0.216 nan 8.240 nan 0.000 0.549 347 D N 1.458 121.857 120.400 -0.002 0.000 3.072 347 D HA 0.430 5.070 4.640 0.000 0.000 0.250 347 D C 1.035 177.336 176.300 0.001 0.000 1.304 347 D CA 0.187 54.187 54.000 0.001 0.000 0.861 347 D CB -0.613 40.186 40.800 -0.001 0.000 1.062 347 D HN 1.056 nan 8.370 nan 0.000 0.481 348 G N 1.332 110.132 108.800 0.001 0.000 2.479 348 G HA2 0.031 3.991 3.960 0.000 0.000 0.686 348 G HA3 0.031 3.991 3.960 0.000 0.000 0.686 348 G C -1.492 173.411 174.900 0.006 0.000 1.295 348 G CA -1.088 44.014 45.100 0.004 0.000 0.922 348 G HN 0.214 nan 8.290 nan 0.000 0.582 349 Q N -1.312 118.498 119.800 0.017 0.000 2.391 349 Q HA 0.703 5.043 4.340 0.000 0.000 0.279 349 Q C -0.537 175.502 176.000 0.065 0.000 1.028 349 Q CA -0.719 55.102 55.803 0.031 0.000 0.836 349 Q CB 1.859 30.607 28.738 0.016 0.000 1.414 349 Q HN 0.775 nan 8.270 nan 0.000 0.397 350 I N 2.046 122.664 120.570 0.081 0.000 2.306 350 I HA 0.322 4.492 4.170 0.000 0.000 0.288 350 I C -0.844 175.387 176.117 0.190 0.000 1.036 350 I CA -0.707 60.658 61.300 0.108 0.000 1.221 350 I CB 0.356 38.398 38.000 0.070 0.000 1.385 350 I HN 0.503 nan 8.210 nan 0.000 0.472 351 F N 8.262 128.223 119.950 0.018 0.000 2.424 351 F HA 0.484 5.011 4.527 -0.000 0.000 0.356 351 F C -0.580 175.241 175.800 0.034 0.000 1.110 351 F CA -0.947 57.067 58.000 0.022 0.000 1.161 351 F CB 0.528 39.540 39.000 0.020 0.000 1.115 351 F HN 0.209 nan 8.300 nan 0.000 0.507 352 L N 5.343 126.486 121.223 -0.134 0.000 2.317 352 L HA 0.451 4.791 4.340 0.000 0.000 0.281 352 L C -0.507 176.035 176.870 -0.548 0.000 1.024 352 L CA -0.788 53.887 54.840 -0.275 0.000 0.810 352 L CB 1.833 43.865 42.059 -0.045 0.000 1.240 352 L HN 0.544 nan 8.230 nan 0.000 0.427 353 E N 0.424 120.375 120.200 -0.416 0.000 2.155 353 E HA 0.205 4.555 4.350 0.000 0.000 0.264 353 E C 0.523 177.070 176.600 -0.089 0.000 0.886 353 E CA -0.356 55.816 56.400 -0.379 0.000 0.752 353 E CB 1.482 30.963 29.700 -0.364 0.000 1.133 353 E HN 0.675 nan 8.360 nan 0.000 0.414 354 T N 2.346 116.869 114.554 -0.051 0.000 2.699 354 T HA -0.294 4.056 4.350 0.000 0.000 0.268 354 T C 1.532 176.297 174.700 0.108 0.000 1.036 354 T CA 1.671 63.784 62.100 0.023 0.000 1.147 354 T CB -0.135 68.728 68.868 -0.008 0.000 0.862 354 T HN 0.649 nan 8.240 nan 0.000 0.446 355 E N 1.381 121.613 120.200 0.053 0.000 2.013 355 E HA -0.170 4.180 4.350 0.000 0.000 0.202 355 E C 2.157 178.849 176.600 0.153 0.000 1.018 355 E CA 1.335 57.785 56.400 0.083 0.000 0.834 355 E CB -0.481 29.237 29.700 0.031 0.000 0.770 355 E HN 0.480 nan 8.360 nan 0.000 0.459 356 L N -0.049 121.225 121.223 0.086 0.000 2.064 356 L HA -0.244 4.096 4.340 0.000 0.000 0.216 356 L C 2.574 179.508 176.870 0.106 0.000 1.077 356 L CA 1.782 56.665 54.840 0.072 0.000 0.766 356 L CB -0.610 41.458 42.059 0.015 0.000 0.890 356 L HN 0.296 nan 8.230 nan 0.000 0.435 357 F N -0.751 119.212 119.950 0.022 0.000 2.113 357 F HA -0.297 4.230 4.527 -0.000 0.000 0.297 357 F C 2.585 178.418 175.800 0.054 0.000 1.103 357 F CA 1.486 59.499 58.000 0.022 0.000 1.248 357 F CB -0.327 38.683 39.000 0.017 0.000 0.999 357 F HN -0.034 nan 8.300 nan 0.000 0.475 358 Y N 1.486 121.959 120.300 0.287 0.000 2.049 358 Y HA -0.294 4.256 4.550 -0.000 0.000 0.277 358 Y C 2.414 178.347 175.900 0.055 0.000 1.143 358 Y CA 2.361 60.570 58.100 0.182 0.000 1.115 358 Y CB -0.649 37.886 38.460 0.125 0.000 0.975 358 Y HN -0.045 nan 8.280 nan 0.000 0.487 359 K N -0.773 119.753 120.400 0.211 0.000 2.189 359 K HA -0.196 4.124 4.320 0.000 0.000 0.207 359 K C 1.577 178.134 176.600 -0.072 0.000 1.046 359 K CA 1.508 57.835 56.287 0.068 0.000 0.928 359 K CB -0.584 31.975 32.500 0.098 0.000 0.720 359 K HN 0.719 nan 8.250 nan 0.000 0.458 360 G N -0.214 108.512 108.800 -0.124 0.000 2.296 360 G HA2 -0.161 3.799 3.960 0.000 0.000 0.188 360 G HA3 -0.161 3.799 3.960 0.000 0.000 0.188 360 G C 0.143 174.928 174.900 -0.193 0.000 1.000 360 G CA -0.283 44.697 45.100 -0.199 0.000 0.672 360 G HN 0.108 nan 8.290 nan 0.000 0.483 361 I N 2.621 123.118 120.570 -0.122 0.000 2.849 361 I HA 0.111 4.281 4.170 0.000 0.000 0.288 361 I C 0.512 176.532 176.117 -0.162 0.000 1.156 361 I CA 1.040 62.279 61.300 -0.101 0.000 1.394 361 I CB -0.868 37.108 38.000 -0.040 0.000 1.462 361 I HN 0.213 nan 8.210 nan 0.000 0.587 362 R N 7.677 128.063 120.500 -0.190 0.000 2.538 362 R HA 0.401 4.741 4.340 0.000 0.000 0.292 362 R C -2.639 173.588 176.300 -0.122 0.000 1.008 362 R CA -1.796 54.176 56.100 -0.214 0.000 0.896 362 R CB 2.057 32.111 30.300 -0.410 0.000 1.187 362 R HN 0.268 nan 8.270 nan 0.000 0.440 363 P HA -0.030 nan 4.420 nan 0.000 0.264 363 P C -0.260 177.028 177.300 -0.020 0.000 1.193 363 P CA 0.006 63.087 63.100 -0.030 0.000 0.763 363 P CB 0.854 32.547 31.700 -0.011 0.000 0.810 364 A N 5.198 128.037 122.820 0.031 0.000 3.051 364 A HA 0.189 4.509 4.320 0.000 0.000 0.257 364 A C 0.623 178.195 177.584 -0.020 0.000 1.785 364 A CA -0.338 51.718 52.037 0.031 0.000 1.420 364 A CB -1.429 17.671 19.000 0.166 0.000 1.063 364 A HN 0.513 nan 8.150 nan 0.000 0.630 365 I N 1.200 121.757 120.570 -0.022 0.000 2.371 365 I HA 0.046 4.216 4.170 0.000 0.000 0.290 365 I C 0.580 176.673 176.117 -0.040 0.000 1.028 365 I CA -0.374 60.910 61.300 -0.027 0.000 1.345 365 I CB 0.838 38.842 38.000 0.006 0.000 1.407 365 I HN 0.388 nan 8.210 nan 0.000 0.501 366 N N 6.574 125.228 118.700 -0.076 0.000 2.466 366 N HA -0.002 4.738 4.740 0.000 0.000 0.263 366 N C 0.801 176.346 175.510 0.059 0.000 1.178 366 N CA 0.249 53.288 53.050 -0.019 0.000 0.983 366 N CB 1.136 39.608 38.487 -0.024 0.000 1.331 366 N HN 0.534 nan 8.380 nan 0.000 0.500 367 V N 3.895 123.837 119.914 0.047 0.000 2.594 367 V HA -0.127 3.993 4.120 0.000 0.000 0.253 367 V C 1.875 178.008 176.094 0.065 0.000 1.069 367 V CA 2.393 64.726 62.300 0.054 0.000 1.082 367 V CB -0.509 31.343 31.823 0.048 0.000 0.680 367 V HN 0.748 nan 8.190 nan 0.000 0.469 368 G N -1.226 107.617 108.800 0.072 0.000 2.464 368 G HA2 -0.060 3.900 3.960 0.000 0.000 0.217 368 G HA3 -0.060 3.900 3.960 0.000 0.000 0.217 368 G C 1.419 176.369 174.900 0.083 0.000 1.138 368 G CA 0.581 45.722 45.100 0.068 0.000 0.793 368 G HN 0.505 nan 8.290 nan 0.000 0.539 369 L N 0.635 121.935 121.223 0.129 0.000 2.354 369 L HA 0.178 4.518 4.340 0.000 0.000 0.212 369 L C 0.950 177.900 176.870 0.134 0.000 1.091 369 L CA 0.001 54.933 54.840 0.153 0.000 0.828 369 L CB -0.050 42.193 42.059 0.306 0.000 0.973 369 L HN 0.024 nan 8.230 nan 0.000 0.461 370 S N 0.064 115.849 115.700 0.143 0.000 2.564 370 S HA 0.386 4.856 4.470 0.000 0.000 0.278 370 S C -0.159 174.483 174.600 0.069 0.000 1.333 370 S CA -0.211 58.059 58.200 0.116 0.000 1.048 370 S CB 2.069 65.334 63.200 0.108 0.000 0.900 370 S HN -0.061 nan 8.310 nan 0.000 0.505 371 V N 1.741 121.686 119.914 0.052 0.000 3.012 371 V HA 0.623 4.743 4.120 0.000 0.000 0.307 371 V C -0.597 175.512 176.094 0.025 0.000 1.166 371 V CA -0.659 61.661 62.300 0.033 0.000 0.974 371 V CB 2.518 34.356 31.823 0.024 0.000 1.040 371 V HN 0.805 nan 8.190 nan 0.000 0.428 372 S N 3.693 119.405 115.700 0.020 0.000 2.561 372 S HA 0.604 5.074 4.470 0.000 0.000 0.303 372 S C 0.375 174.982 174.600 0.010 0.000 1.110 372 S CA -0.697 57.511 58.200 0.013 0.000 1.034 372 S CB 1.453 64.659 63.200 0.011 0.000 1.010 372 S HN 0.699 nan 8.310 nan 0.000 0.482 373 R N 2.443 122.948 120.500 0.007 0.000 1.963 373 R HA 0.081 4.421 4.340 0.000 0.000 0.193 373 R C 2.252 178.554 176.300 0.005 0.000 1.437 373 R CA 1.177 57.281 56.100 0.006 0.000 1.176 373 R CB -1.450 28.854 30.300 0.005 0.000 0.864 373 R HN 0.627 nan 8.270 nan 0.000 0.495 374 V N 0.338 120.253 119.914 0.003 0.000 2.236 374 V HA -0.229 3.891 4.120 0.000 0.000 0.255 374 V C 2.222 178.316 176.094 -0.000 0.000 1.068 374 V CA 2.259 64.559 62.300 0.001 0.000 1.044 374 V CB -1.939 29.882 31.823 -0.003 0.000 0.653 374 V HN 0.666 nan 8.190 nan 0.000 0.448 375 G N -1.018 107.781 108.800 -0.002 0.000 2.615 375 G HA2 -0.237 3.723 3.960 0.000 0.000 0.213 375 G HA3 -0.237 3.723 3.960 0.000 0.000 0.213 375 G C 1.610 176.511 174.900 0.002 0.000 1.135 375 G CA 1.135 46.232 45.100 -0.004 0.000 0.772 375 G HN 0.678 nan 8.290 nan 0.000 0.542 376 S N 0.387 116.090 115.700 0.005 0.000 2.383 376 S HA -0.022 4.448 4.470 0.000 0.000 0.229 376 S C 2.430 177.035 174.600 0.009 0.000 1.030 376 S CA 1.564 59.769 58.200 0.008 0.000 1.002 376 S CB -0.221 62.984 63.200 0.009 0.000 0.829 376 S HN 0.557 nan 8.310 nan 0.000 0.467 377 A N -0.544 122.280 122.820 0.007 0.000 2.307 377 A HA 0.682 5.002 4.320 0.000 0.000 0.218 377 A C 1.531 179.120 177.584 0.008 0.000 1.228 377 A CA 0.654 52.696 52.037 0.008 0.000 0.857 377 A CB -0.287 18.718 19.000 0.008 0.000 0.897 377 A HN 0.572 nan 8.150 nan 0.000 0.495 378 A N -0.860 121.963 122.820 0.005 0.000 2.465 378 A HA 0.315 4.635 4.320 0.000 0.000 0.255 378 A C 0.747 178.337 177.584 0.010 0.000 1.274 378 A CA -0.151 51.889 52.037 0.004 0.000 0.920 378 A CB -0.213 18.782 19.000 -0.008 0.000 1.033 378 A HN 0.525 nan 8.150 nan 0.000 0.516 379 Q N 1.275 121.083 119.800 0.013 0.000 2.304 379 Q HA 0.307 4.647 4.340 0.000 0.000 0.260 379 Q C 0.535 176.549 176.000 0.024 0.000 0.965 379 Q CA -0.033 55.781 55.803 0.019 0.000 0.898 379 Q CB 0.564 29.313 28.738 0.018 0.000 1.196 379 Q HN 0.432 nan 8.270 nan 0.000 0.402 380 T N 1.700 116.272 114.554 0.030 0.000 2.908 380 T HA -0.046 4.304 4.350 0.000 0.000 0.325 380 T C 1.001 175.718 174.700 0.027 0.000 1.092 380 T CA -0.065 62.054 62.100 0.032 0.000 1.125 380 T CB 0.816 69.707 68.868 0.038 0.000 1.016 380 T HN 0.844 nan 8.240 nan 0.000 0.550 381 R N 3.418 123.933 120.500 0.025 0.000 2.090 381 R HA 0.186 4.526 4.340 0.000 0.000 0.228 381 R C 2.467 178.783 176.300 0.026 0.000 1.110 381 R CA 2.023 58.137 56.100 0.023 0.000 0.973 381 R CB -1.339 28.973 30.300 0.020 0.000 0.869 381 R HN 0.762 nan 8.270 nan 0.000 0.440 382 A N 1.130 123.965 122.820 0.025 0.000 1.873 382 A HA -0.232 4.088 4.320 0.000 0.000 0.218 382 A C 2.235 179.842 177.584 0.038 0.000 1.193 382 A CA 2.226 54.279 52.037 0.028 0.000 0.629 382 A CB -0.755 18.257 19.000 0.020 0.000 0.826 382 A HN 0.524 nan 8.150 nan 0.000 0.447 383 M N -0.330 119.292 119.600 0.037 0.000 2.059 383 M HA -0.125 4.355 4.480 0.000 0.000 0.259 383 M C 1.913 178.235 176.300 0.038 0.000 1.072 383 M CA 2.284 57.608 55.300 0.040 0.000 1.117 383 M CB -0.521 32.101 32.600 0.037 0.000 1.320 383 M HN 0.362 nan 8.290 nan 0.000 0.408 384 K N -0.273 120.145 120.400 0.031 0.000 2.097 384 K HA -0.315 4.005 4.320 0.000 0.000 0.214 384 K C 1.943 178.559 176.600 0.027 0.000 1.052 384 K CA 2.519 58.822 56.287 0.026 0.000 0.932 384 K CB -0.366 32.148 32.500 0.023 0.000 0.716 384 K HN 0.632 nan 8.250 nan 0.000 0.455 385 Q N -0.142 119.677 119.800 0.033 0.000 1.900 385 Q HA -0.216 4.124 4.340 0.000 0.000 0.219 385 Q C 2.221 178.242 176.000 0.035 0.000 1.012 385 Q CA 2.320 58.145 55.803 0.036 0.000 0.876 385 Q CB -0.738 28.030 28.738 0.051 0.000 0.952 385 Q HN 0.407 nan 8.270 nan 0.000 0.419 386 V N -0.814 119.131 119.914 0.051 0.000 2.490 386 V HA -0.165 3.955 4.120 0.000 0.000 0.250 386 V C 2.118 178.226 176.094 0.024 0.000 1.061 386 V CA 1.900 64.227 62.300 0.046 0.000 1.064 386 V CB -1.039 30.838 31.823 0.089 0.000 0.670 386 V HN 0.422 nan 8.190 nan 0.000 0.461 387 A N 1.373 124.210 122.820 0.029 0.000 1.835 387 A HA 0.007 4.327 4.320 0.000 0.000 0.215 387 A C 2.515 180.106 177.584 0.011 0.000 1.199 387 A CA 2.193 54.242 52.037 0.020 0.000 0.615 387 A CB -1.783 17.231 19.000 0.024 0.000 0.838 387 A HN 0.827 nan 8.150 nan 0.000 0.444 388 G N -1.647 107.160 108.800 0.012 0.000 2.475 388 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 388 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 388 G C 1.589 176.490 174.900 0.001 0.000 1.125 388 G CA 1.890 46.995 45.100 0.008 0.000 0.755 388 G HN 0.602 nan 8.290 nan 0.000 0.565 389 T N -0.962 113.589 114.554 -0.005 0.000 3.100 389 T HA 0.190 4.540 4.350 0.000 0.000 0.253 389 T C 2.069 176.753 174.700 -0.026 0.000 1.118 389 T CA 0.868 62.957 62.100 -0.018 0.000 1.058 389 T CB -0.179 68.672 68.868 -0.029 0.000 0.953 389 T HN 0.289 nan 8.240 nan 0.000 0.515 390 M N -0.040 119.549 119.600 -0.019 0.000 2.216 390 M HA 0.200 4.680 4.480 0.000 0.000 0.264 390 M C 2.320 178.615 176.300 -0.008 0.000 1.080 390 M CA 1.250 56.536 55.300 -0.023 0.000 1.153 390 M CB -0.135 32.454 32.600 -0.019 0.000 1.356 390 M HN 0.063 nan 8.290 nan 0.000 0.432 391 K N 0.320 120.721 120.400 0.002 0.000 2.173 391 K HA -0.236 4.084 4.320 0.000 0.000 0.207 391 K C 1.829 178.438 176.600 0.015 0.000 1.046 391 K CA 1.415 57.710 56.287 0.013 0.000 0.929 391 K CB -0.177 32.331 32.500 0.014 0.000 0.720 391 K HN 0.297 nan 8.250 nan 0.000 0.453 392 L N 1.407 122.634 121.223 0.006 0.000 2.102 392 L HA -0.053 4.287 4.340 0.000 0.000 0.202 392 L C 1.579 178.455 176.870 0.011 0.000 1.076 392 L CA 1.708 56.553 54.840 0.007 0.000 0.761 392 L CB -0.364 41.694 42.059 -0.001 0.000 0.921 392 L HN 0.153 nan 8.230 nan 0.000 0.444 393 E N -0.492 119.707 120.200 -0.002 0.000 2.152 393 E HA -0.159 4.191 4.350 0.000 0.000 0.192 393 E C 2.292 178.913 176.600 0.036 0.000 0.983 393 E CA 0.923 57.323 56.400 -0.001 0.000 0.818 393 E CB -0.189 29.488 29.700 -0.039 0.000 0.758 393 E HN 0.465 nan 8.360 nan 0.000 0.467 394 L N 0.910 122.153 121.223 0.033 0.000 2.141 394 L HA -0.132 4.208 4.340 0.000 0.000 0.209 394 L C 2.571 179.522 176.870 0.134 0.000 1.094 394 L CA 0.667 55.561 54.840 0.090 0.000 0.763 394 L CB -0.412 41.680 42.059 0.054 0.000 0.908 394 L HN 0.144 nan 8.230 nan 0.000 0.437 395 A N 0.286 123.152 122.820 0.076 0.000 1.841 395 A HA -0.269 4.051 4.320 0.000 0.000 0.216 395 A C 1.982 179.604 177.584 0.063 0.000 1.199 395 A CA 1.651 53.723 52.037 0.059 0.000 0.621 395 A CB -0.618 18.403 19.000 0.035 0.000 0.835 395 A HN 0.536 nan 8.150 nan 0.000 0.445 396 Q N -1.949 117.889 119.800 0.063 0.000 2.491 396 Q HA -0.013 4.327 4.340 0.000 0.000 0.214 396 Q C 1.149 177.209 176.000 0.100 0.000 0.970 396 Q CA 0.752 56.589 55.803 0.055 0.000 0.960 396 Q CB -0.266 28.495 28.738 0.038 0.000 0.996 396 Q HN 0.849 nan 8.270 nan 0.000 0.524 397 Y N 0.258 120.550 120.300 -0.013 0.000 2.524 397 Y HA 0.192 4.742 4.550 -0.000 0.000 0.270 397 Y C 1.676 177.572 175.900 -0.007 0.000 1.094 397 Y CA 0.262 58.354 58.100 -0.013 0.000 1.276 397 Y CB 0.414 38.864 38.460 -0.016 0.000 1.130 397 Y HN -0.147 nan 8.280 nan 0.000 0.536 398 R N 0.510 120.943 120.500 -0.112 0.000 2.115 398 R HA -0.088 4.252 4.340 0.000 0.000 0.226 398 R C 2.007 178.199 176.300 -0.179 0.000 1.100 398 R CA 1.490 57.481 56.100 -0.182 0.000 0.980 398 R CB -0.047 30.231 30.300 -0.037 0.000 0.875 398 R HN 0.460 nan 8.270 nan 0.000 0.445 399 E N 0.851 120.981 120.200 -0.117 0.000 2.079 399 E HA -0.084 4.266 4.350 0.000 0.000 0.191 399 E C 1.924 178.459 176.600 -0.108 0.000 0.961 399 E CA 1.191 57.536 56.400 -0.092 0.000 0.823 399 E CB -0.938 28.733 29.700 -0.048 0.000 0.789 399 E HN 0.190 nan 8.360 nan 0.000 0.459 400 V N -0.401 119.457 119.914 -0.094 0.000 3.284 400 V HA 0.139 4.259 4.120 0.000 0.000 0.273 400 V C 1.138 177.158 176.094 -0.123 0.000 1.178 400 V CA 0.612 62.869 62.300 -0.073 0.000 1.177 400 V CB -1.474 30.335 31.823 -0.022 0.000 0.793 400 V HN 0.368 nan 8.190 nan 0.000 0.536 411 D N 1.253 121.652 120.400 -0.001 0.000 2.368 411 D HA 0.484 5.124 4.640 0.000 0.000 0.240 411 D C 1.320 177.618 176.300 -0.003 0.000 1.169 411 D CA 0.329 54.328 54.000 -0.002 0.000 0.906 411 D CB 1.175 41.973 40.800 -0.003 0.000 1.187 411 D HN 0.888 nan 8.370 nan 0.000 0.435 412 A N 2.380 125.197 122.820 -0.005 0.000 1.894 412 A HA -0.218 4.102 4.320 0.000 0.000 0.220 412 A C 2.244 179.824 177.584 -0.008 0.000 1.237 412 A CA 3.166 55.199 52.037 -0.008 0.000 0.660 412 A CB -1.638 17.356 19.000 -0.010 0.000 0.835 412 A HN 0.865 nan 8.150 nan 0.000 0.461 413 A N -1.332 121.483 122.820 -0.008 0.000 1.970 413 A HA 0.047 4.367 4.320 0.000 0.000 0.216 413 A C 2.344 179.927 177.584 -0.001 0.000 1.170 413 A CA 2.190 54.222 52.037 -0.008 0.000 0.645 413 A CB -1.112 17.883 19.000 -0.009 0.000 0.816 413 A HN 0.805 nan 8.150 nan 0.000 0.447 414 T N -2.466 112.090 114.554 0.002 0.000 2.942 414 T HA -0.111 4.239 4.350 0.000 0.000 0.265 414 T C 1.862 176.573 174.700 0.018 0.000 1.062 414 T CA 1.299 63.405 62.100 0.010 0.000 1.139 414 T CB -0.248 68.623 68.868 0.005 0.000 0.883 414 T HN 0.522 nan 8.240 nan 0.000 0.468 415 Q N 0.368 120.175 119.800 0.011 0.000 2.311 415 Q HA -0.091 4.249 4.340 0.000 0.000 0.203 415 Q C 2.391 178.399 176.000 0.012 0.000 0.954 415 Q CA 0.893 56.705 55.803 0.015 0.000 0.885 415 Q CB -0.040 28.702 28.738 0.007 0.000 0.963 415 Q HN 0.614 nan 8.270 nan 0.000 0.471 416 Q N 0.644 120.445 119.800 0.002 0.000 2.020 416 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 416 Q C 1.856 177.853 176.000 -0.004 0.000 0.974 416 Q CA 1.389 57.185 55.803 -0.012 0.000 0.829 416 Q CB -0.505 28.220 28.738 -0.022 0.000 0.894 416 Q HN 0.475 nan 8.270 nan 0.000 0.433 417 L N 0.064 121.296 121.223 0.015 0.000 2.189 417 L HA -0.215 4.125 4.340 0.000 0.000 0.214 417 L C 2.214 179.150 176.870 0.110 0.000 1.097 417 L CA 0.911 55.776 54.840 0.042 0.000 0.764 417 L CB -0.327 41.763 42.059 0.051 0.000 0.900 417 L HN 0.351 nan 8.230 nan 0.000 0.436 418 L N -1.714 119.585 121.223 0.128 0.000 1.961 418 L HA -0.212 4.128 4.340 0.000 0.000 0.209 418 L C 2.694 179.596 176.870 0.054 0.000 1.075 418 L CA 1.185 56.156 54.840 0.218 0.000 0.749 418 L CB -0.778 41.373 42.059 0.154 0.000 0.890 418 L HN 0.084 nan 8.230 nan 0.000 0.433 419 S N -0.323 115.382 115.700 0.007 0.000 2.393 419 S HA -0.346 4.124 4.470 0.000 0.000 0.235 419 S C 2.132 176.661 174.600 -0.118 0.000 1.061 419 S CA 2.198 60.368 58.200 -0.049 0.000 1.129 419 S CB -0.321 62.853 63.200 -0.043 0.000 1.011 419 S HN 0.265 nan 8.310 nan 0.000 0.436 420 R N 1.038 121.468 120.500 -0.117 0.000 2.133 420 R HA -0.077 4.263 4.340 0.000 0.000 0.247 420 R C 2.151 178.297 176.300 -0.257 0.000 1.151 420 R CA 2.293 58.298 56.100 -0.159 0.000 0.971 420 R CB -1.361 28.867 30.300 -0.120 0.000 0.866 420 R HN 0.416 nan 8.270 nan 0.000 0.447 421 G N -0.264 108.304 108.800 -0.387 0.000 2.434 421 G HA2 -0.210 3.750 3.960 0.000 0.000 0.214 421 G HA3 -0.210 3.750 3.960 0.000 0.000 0.214 421 G C 1.472 175.839 174.900 -0.890 0.000 1.202 421 G CA 1.251 45.799 45.100 -0.920 0.000 0.788 421 G HN 0.387 nan 8.290 nan 0.000 0.539 422 V N -0.617 118.904 119.914 -0.654 0.000 2.688 422 V HA -0.049 4.071 4.120 0.000 0.000 0.256 422 V C 2.527 178.485 176.094 -0.226 0.000 1.084 422 V CA 2.317 64.425 62.300 -0.320 0.000 1.103 422 V CB -0.552 31.211 31.823 -0.099 0.000 0.688 422 V HN 0.289 nan 8.190 nan 0.000 0.480 423 R N -0.254 120.106 120.500 -0.233 0.000 2.055 423 R HA 0.275 4.615 4.340 0.000 0.000 0.226 423 R C 2.390 178.588 176.300 -0.170 0.000 1.135 423 R CA 1.586 57.580 56.100 -0.177 0.000 0.959 423 R CB -0.472 29.724 30.300 -0.174 0.000 0.854 423 R HN 0.474 nan 8.270 nan 0.000 0.431 424 L N 0.182 121.286 121.223 -0.198 0.000 2.129 424 L HA -0.236 4.104 4.340 0.000 0.000 0.212 424 L C 2.075 178.871 176.870 -0.124 0.000 1.087 424 L CA 1.424 56.172 54.840 -0.153 0.000 0.757 424 L CB -0.652 41.310 42.059 -0.160 0.000 0.896 424 L HN 0.352 nan 8.230 nan 0.000 0.434 425 T N -1.121 113.338 114.554 -0.158 0.000 2.643 425 T HA -0.160 4.190 4.350 0.000 0.000 0.264 425 T C 1.752 176.413 174.700 -0.065 0.000 1.045 425 T CA 1.072 63.113 62.100 -0.098 0.000 1.155 425 T CB -0.159 68.650 68.868 -0.099 0.000 0.863 425 T HN 0.290 nan 8.240 nan 0.000 0.420 426 E N 1.150 121.307 120.200 -0.072 0.000 2.114 426 E HA -0.142 4.208 4.350 0.000 0.000 0.199 426 E C 2.290 178.870 176.600 -0.033 0.000 1.008 426 E CA 0.950 57.321 56.400 -0.048 0.000 0.810 426 E CB -0.583 29.087 29.700 -0.051 0.000 0.739 426 E HN 0.456 nan 8.360 nan 0.000 0.456 427 L N 0.068 121.265 121.223 -0.043 0.000 2.079 427 L HA -0.205 4.135 4.340 0.000 0.000 0.210 427 L C 2.308 179.176 176.870 -0.005 0.000 1.081 427 L CA 0.859 55.689 54.840 -0.017 0.000 0.752 427 L CB -0.251 41.791 42.059 -0.028 0.000 0.896 427 L HN 0.110 nan 8.230 nan 0.000 0.433 428 L N -1.070 120.143 121.223 -0.017 0.000 2.591 428 L HA 0.012 4.352 4.340 0.000 0.000 0.228 428 L C 0.857 177.718 176.870 -0.016 0.000 1.133 428 L CA 0.245 55.079 54.840 -0.010 0.000 0.880 428 L CB -0.306 41.746 42.059 -0.011 0.000 1.033 428 L HN 0.024 nan 8.230 nan 0.000 0.450 429 K N 1.574 121.960 120.400 -0.023 0.000 2.401 429 K HA 0.201 4.521 4.320 0.000 0.000 0.278 429 K C -0.123 176.462 176.600 -0.026 0.000 1.018 429 K CA 0.230 56.495 56.287 -0.037 0.000 0.981 429 K CB 0.643 33.117 32.500 -0.043 0.000 0.933 429 K HN 0.033 nan 8.250 nan 0.000 0.477 430 Q N 0.910 120.687 119.800 -0.039 0.000 2.320 430 Q HA 0.295 4.635 4.340 0.000 0.000 0.272 430 Q C -0.934 175.036 176.000 -0.049 0.000 1.023 430 Q CA -0.605 55.181 55.803 -0.028 0.000 0.855 430 Q CB 1.877 30.605 28.738 -0.016 0.000 1.367 430 Q HN 0.812 nan 8.270 nan 0.000 0.406 431 G N 1.901 110.678 108.800 -0.040 0.000 2.572 431 G HA2 0.169 4.129 3.960 0.000 0.000 0.261 431 G HA3 0.169 4.129 3.960 0.000 0.000 0.261 431 G C -0.546 174.299 174.900 -0.092 0.000 1.197 431 G CA -0.219 44.846 45.100 -0.059 0.000 0.870 431 G HN 0.641 nan 8.290 nan 0.000 0.548 432 Q N -0.904 118.792 119.800 -0.174 0.000 2.394 432 Q HA 0.213 4.553 4.340 0.000 0.000 0.248 432 Q C -0.393 175.443 176.000 -0.273 0.000 0.992 432 Q CA -0.036 55.535 55.803 -0.388 0.000 0.888 432 Q CB 0.227 28.540 28.738 -0.710 0.000 1.257 432 Q HN 0.645 nan 8.270 nan 0.000 0.462 433 Y N -0.433 119.869 120.300 0.004 0.000 4.032 433 Y HA -0.259 4.291 4.550 0.000 0.000 0.230 433 Y C -0.430 175.473 175.900 0.005 0.000 1.202 433 Y CA 0.278 58.379 58.100 0.000 0.000 1.878 433 Y CB -2.012 36.445 38.460 -0.004 0.000 1.586 433 Y HN 0.387 nan 8.280 nan 0.000 0.673 434 S N -1.075 114.682 115.700 0.096 0.000 2.440 434 S HA 0.330 4.800 4.470 0.000 0.000 0.142 434 S C -2.605 172.023 174.600 0.047 0.000 1.578 434 S CA -1.015 57.226 58.200 0.069 0.000 1.260 434 S CB 1.262 64.493 63.200 0.052 0.000 1.407 434 S HN -0.084 nan 8.310 nan 0.000 0.392 435 P HA 0.206 nan 4.420 nan 0.000 0.269 435 P C -0.465 176.864 177.300 0.048 0.000 1.209 435 P CA 0.107 63.236 63.100 0.049 0.000 0.776 435 P CB 0.389 32.127 31.700 0.063 0.000 0.876 436 M N 1.632 121.258 119.600 0.044 0.000 2.404 436 M HA 0.501 4.981 4.480 0.000 0.000 0.338 436 M C 0.312 176.643 176.300 0.052 0.000 1.150 436 M CA -0.946 54.376 55.300 0.038 0.000 1.016 436 M CB 1.840 34.456 32.600 0.027 0.000 1.672 436 M HN 0.297 nan 8.290 nan 0.000 0.448 437 A N 1.868 124.710 122.820 0.037 0.000 2.531 437 A HA 0.075 4.395 4.320 0.000 0.000 0.236 437 A C 1.011 178.616 177.584 0.034 0.000 1.062 437 A CA -0.232 51.826 52.037 0.035 0.000 0.760 437 A CB -0.077 18.918 19.000 -0.009 0.000 0.995 437 A HN 0.977 nan 8.150 nan 0.000 0.501 438 I N 1.112 121.714 120.570 0.053 0.000 2.315 438 I HA -0.259 3.911 4.170 0.000 0.000 0.251 438 I C 2.365 178.497 176.117 0.025 0.000 1.125 438 I CA 2.532 63.862 61.300 0.050 0.000 1.392 438 I CB -0.172 37.868 38.000 0.067 0.000 1.065 438 I HN 0.852 nan 8.210 nan 0.000 0.424 439 E N 0.117 120.318 120.200 0.002 0.000 2.076 439 E HA -0.227 4.123 4.350 0.000 0.000 0.190 439 E C 1.882 178.472 176.600 -0.017 0.000 0.979 439 E CA 1.151 57.545 56.400 -0.011 0.000 0.807 439 E CB -0.817 28.863 29.700 -0.033 0.000 0.761 439 E HN 0.611 nan 8.360 nan 0.000 0.454 440 E N 1.133 121.317 120.200 -0.027 0.000 2.147 440 E HA -0.237 4.113 4.350 0.000 0.000 0.199 440 E C 2.290 178.891 176.600 0.001 0.000 1.005 440 E CA 1.777 58.155 56.400 -0.037 0.000 0.810 440 E CB -0.087 29.590 29.700 -0.038 0.000 0.736 440 E HN 0.392 nan 8.360 nan 0.000 0.460 441 Q N 0.044 119.856 119.800 0.021 0.000 2.016 441 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 441 Q C 2.391 178.429 176.000 0.064 0.000 0.978 441 Q CA 1.201 57.030 55.803 0.043 0.000 0.833 441 Q CB -0.178 28.585 28.738 0.041 0.000 0.895 441 Q HN 0.165 nan 8.270 nan 0.000 0.427 442 V N 0.654 120.603 119.914 0.057 0.000 2.594 442 V HA -0.262 3.858 4.120 0.000 0.000 0.253 442 V C 1.889 178.057 176.094 0.123 0.000 1.069 442 V CA 1.752 64.100 62.300 0.080 0.000 1.082 442 V CB -0.509 31.348 31.823 0.057 0.000 0.680 442 V HN 0.435 nan 8.190 nan 0.000 0.469 443 A N -0.201 122.675 122.820 0.093 0.000 1.840 443 A HA -0.140 4.180 4.320 0.000 0.000 0.214 443 A C 2.408 180.173 177.584 0.303 0.000 1.198 443 A CA 2.046 54.161 52.037 0.130 0.000 0.608 443 A CB -0.996 18.010 19.000 0.010 0.000 0.839 443 A HN 0.816 nan 8.150 nan 0.000 0.443 444 V N -0.310 119.758 119.914 0.258 0.000 2.626 444 V HA -0.136 3.984 4.120 0.000 0.000 0.252 444 V C 2.027 178.247 176.094 0.210 0.000 1.067 444 V CA 1.888 64.383 62.300 0.326 0.000 1.081 444 V CB -0.579 31.389 31.823 0.242 0.000 0.686 444 V HN 0.496 nan 8.190 nan 0.000 0.468 445 I N -0.594 120.072 120.570 0.160 0.000 2.233 445 I HA -0.155 4.015 4.170 0.000 0.000 0.243 445 I C 2.487 178.675 176.117 0.118 0.000 1.093 445 I CA 2.271 63.633 61.300 0.103 0.000 1.380 445 I CB -0.720 37.327 38.000 0.079 0.000 1.067 445 I HN 0.473 nan 8.210 nan 0.000 0.413 446 Y N 2.363 122.698 120.300 0.059 0.000 2.132 446 Y HA -0.410 4.140 4.550 0.000 0.000 0.280 446 Y C 2.580 178.526 175.900 0.076 0.000 1.193 446 Y CA 1.933 60.073 58.100 0.066 0.000 1.157 446 Y CB -0.326 38.187 38.460 0.089 0.000 0.966 446 Y HN 0.159 nan 8.280 nan 0.000 0.511 447 A N -0.260 122.727 122.820 0.279 0.000 2.032 447 A HA -0.150 4.170 4.320 0.000 0.000 0.221 447 A C 2.343 179.915 177.584 -0.019 0.000 1.165 447 A CA 1.944 54.060 52.037 0.131 0.000 0.645 447 A CB -1.487 17.484 19.000 -0.049 0.000 0.807 447 A HN 0.658 nan 8.150 nan 0.000 0.453 448 G N -1.393 107.359 108.800 -0.081 0.000 2.651 448 G HA2 0.163 4.123 3.960 0.000 0.000 0.207 448 G HA3 0.163 4.123 3.960 0.000 0.000 0.207 448 G C 1.283 176.070 174.900 -0.190 0.000 1.131 448 G CA 0.878 45.888 45.100 -0.150 0.000 0.816 448 G HN 0.367 nan 8.290 nan 0.000 0.534 449 V N 0.960 120.764 119.914 -0.183 0.000 2.809 449 V HA 0.031 4.151 4.120 0.000 0.000 0.256 449 V C 2.330 178.246 176.094 -0.297 0.000 1.080 449 V CA 0.893 63.071 62.300 -0.203 0.000 1.102 449 V CB -0.427 31.304 31.823 -0.153 0.000 0.705 449 V HN 0.180 nan 8.190 nan 0.000 0.475 450 R N 0.730 120.967 120.500 -0.439 0.000 2.317 450 R HA 0.260 4.600 4.340 0.000 0.000 0.208 450 R C 1.547 177.440 176.300 -0.678 0.000 0.914 450 R CA 0.663 56.416 56.100 -0.578 0.000 1.060 450 R CB -0.019 29.816 30.300 -0.776 0.000 1.015 450 R HN 0.603 nan 8.270 nan 0.000 0.498 451 G N 1.463 109.973 108.800 -0.483 0.000 2.272 451 G HA2 -0.306 3.654 3.960 0.000 0.000 0.280 451 G HA3 -0.306 3.654 3.960 0.000 0.000 0.280 451 G C 0.270 174.914 174.900 -0.428 0.000 1.067 451 G CA 0.221 45.084 45.100 -0.394 0.000 0.902 451 G HN 0.436 nan 8.290 nan 0.000 0.500 452 Y N -0.768 119.397 120.300 -0.224 0.000 2.475 452 Y HA 0.251 4.801 4.550 0.000 0.000 0.289 452 Y C 2.688 178.406 175.900 -0.303 0.000 1.121 452 Y CA 0.802 58.770 58.100 -0.219 0.000 1.257 452 Y CB 0.118 38.453 38.460 -0.208 0.000 1.026 452 Y HN 0.392 nan 8.280 nan 0.000 0.555 453 L N -0.202 120.876 121.223 -0.242 0.000 2.478 453 L HA -0.109 4.231 4.340 0.000 0.000 0.223 453 L C 1.087 177.821 176.870 -0.227 0.000 1.140 453 L CA 0.562 55.193 54.840 -0.348 0.000 0.842 453 L CB -0.314 41.533 42.059 -0.353 0.000 0.953 453 L HN 0.217 nan 8.230 nan 0.000 0.452 454 D N 0.928 121.222 120.400 -0.176 0.000 2.144 454 D HA -0.161 4.479 4.640 0.000 0.000 0.199 454 D C 1.873 178.118 176.300 -0.092 0.000 0.984 454 D CA 1.331 55.251 54.000 -0.133 0.000 0.834 454 D CB 0.102 40.824 40.800 -0.130 0.000 0.955 454 D HN 0.260 nan 8.370 nan 0.000 0.465 455 K N -0.399 119.958 120.400 -0.073 0.000 2.367 455 K HA 0.190 4.510 4.320 0.000 0.000 0.194 455 K C 0.406 176.998 176.600 -0.013 0.000 1.027 455 K CA -0.177 56.090 56.287 -0.034 0.000 1.075 455 K CB 0.635 33.127 32.500 -0.014 0.000 0.845 455 K HN 0.072 nan 8.250 nan 0.000 0.529 456 L N 3.171 124.373 121.223 -0.036 0.000 2.416 456 L HA 0.017 4.357 4.340 0.000 0.000 0.272 456 L C 0.612 177.482 176.870 0.001 0.000 1.161 456 L CA -0.222 54.620 54.840 0.003 0.000 0.845 456 L CB 0.376 42.396 42.059 -0.065 0.000 1.119 456 L HN 0.272 nan 8.230 nan 0.000 0.464 457 E N 3.800 124.022 120.200 0.037 0.000 2.373 457 E HA 0.111 4.461 4.350 0.000 0.000 0.267 457 E C -2.165 174.449 176.600 0.024 0.000 1.032 457 E CA -1.682 54.732 56.400 0.024 0.000 0.889 457 E CB 0.629 30.347 29.700 0.030 0.000 0.984 457 E HN 0.357 nan 8.360 nan 0.000 0.425 458 P HA -0.194 nan 4.420 nan 0.000 0.218 458 P C 1.374 178.685 177.300 0.019 0.000 1.149 458 P CA 1.568 64.664 63.100 -0.006 0.000 0.817 458 P CB 0.046 31.736 31.700 -0.016 0.000 0.785 459 S N 0.188 115.906 115.700 0.030 0.000 2.402 459 S HA -0.214 4.256 4.470 0.000 0.000 0.233 459 S C 1.704 176.349 174.600 0.075 0.000 1.030 459 S CA 1.378 59.602 58.200 0.040 0.000 1.003 459 S CB -1.044 62.177 63.200 0.035 0.000 0.813 459 S HN 0.248 nan 8.310 nan 0.000 0.477 460 K N 0.236 120.701 120.400 0.109 0.000 2.400 460 K HA 0.296 4.616 4.320 0.000 0.000 0.194 460 K C 1.718 178.457 176.600 0.230 0.000 1.033 460 K CA 0.101 56.512 56.287 0.207 0.000 1.021 460 K CB -0.103 32.567 32.500 0.283 0.000 0.808 460 K HN 0.288 nan 8.250 nan 0.000 0.505 461 I N 2.004 122.640 120.570 0.109 0.000 2.194 461 I HA -0.282 3.888 4.170 0.000 0.000 0.246 461 I C 2.236 178.429 176.117 0.128 0.000 1.093 461 I CA 1.965 63.294 61.300 0.049 0.000 1.355 461 I CB -1.285 36.698 38.000 -0.028 0.000 1.046 461 I HN 0.301 nan 8.210 nan 0.000 0.413 462 T N -1.289 113.335 114.554 0.117 0.000 2.904 462 T HA -0.164 4.186 4.350 0.000 0.000 0.267 462 T C 1.866 176.671 174.700 0.176 0.000 1.059 462 T CA 0.918 63.092 62.100 0.122 0.000 1.137 462 T CB -0.199 68.711 68.868 0.070 0.000 0.879 462 T HN 0.271 nan 8.240 nan 0.000 0.467 463 K N 0.713 121.248 120.400 0.225 0.000 1.991 463 K HA -0.147 4.173 4.320 0.000 0.000 0.212 463 K C 2.017 178.838 176.600 0.368 0.000 1.049 463 K CA 1.598 58.061 56.287 0.293 0.000 0.932 463 K CB -0.528 32.188 32.500 0.360 0.000 0.717 463 K HN 0.328 nan 8.250 nan 0.000 0.441 464 F N 2.147 122.235 119.950 0.230 0.000 2.087 464 F HA -0.299 4.228 4.527 0.000 0.000 0.299 464 F C 2.423 178.226 175.800 0.005 0.000 1.100 464 F CA 2.184 60.109 58.000 -0.126 0.000 1.226 464 F CB -0.224 38.471 39.000 -0.507 0.000 0.983 464 F HN 0.269 nan 8.300 nan 0.000 0.479 465 E N 0.478 120.915 120.200 0.395 0.000 2.051 465 E HA -0.270 4.080 4.350 0.000 0.000 0.192 465 E C 1.936 178.617 176.600 0.136 0.000 0.991 465 E CA 1.847 58.438 56.400 0.318 0.000 0.799 465 E CB -0.527 29.311 29.700 0.230 0.000 0.748 465 E HN 0.649 nan 8.360 nan 0.000 0.449 466 N N -0.112 118.659 118.700 0.118 0.000 2.166 466 N HA -0.142 4.598 4.740 0.000 0.000 0.186 466 N C 1.874 177.419 175.510 0.058 0.000 1.019 466 N CA 0.819 53.915 53.050 0.077 0.000 0.856 466 N CB -0.080 38.458 38.487 0.085 0.000 0.993 466 N HN 0.155 nan 8.380 nan 0.000 0.426 467 A N 1.309 124.186 122.820 0.095 0.000 1.841 467 A HA -0.163 4.157 4.320 0.000 0.000 0.214 467 A C 1.958 179.565 177.584 0.038 0.000 1.195 467 A CA 1.010 53.141 52.037 0.156 0.000 0.611 467 A CB -1.097 18.104 19.000 0.335 0.000 0.835 467 A HN 0.357 nan 8.150 nan 0.000 0.443 468 F N 0.533 120.192 119.950 -0.485 0.000 2.115 468 F HA -0.234 4.294 4.527 0.000 0.000 0.300 468 F C 1.866 177.454 175.800 -0.353 0.000 1.092 468 F CA 2.037 59.471 58.000 -0.944 0.000 1.245 468 F CB -0.446 37.773 39.000 -1.301 0.000 0.995 468 F HN 0.217 nan 8.300 nan 0.000 0.481 469 L N 0.554 121.558 121.223 -0.364 0.000 2.023 469 L HA -0.100 4.240 4.340 0.000 0.000 0.205 469 L C 2.684 179.395 176.870 -0.265 0.000 1.073 469 L CA 2.340 56.958 54.840 -0.370 0.000 0.745 469 L CB -1.342 40.637 42.059 -0.133 0.000 0.900 469 L HN 0.302 nan 8.230 nan 0.000 0.435 470 S N -1.769 113.860 115.700 -0.118 0.000 2.442 470 S HA -0.272 4.198 4.470 0.000 0.000 0.236 470 S C 2.105 176.685 174.600 -0.034 0.000 1.007 470 S CA 1.154 59.321 58.200 -0.055 0.000 0.965 470 S CB -1.108 62.095 63.200 0.006 0.000 0.773 470 S HN 0.754 nan 8.310 nan 0.000 0.504 471 H N 1.496 120.484 119.070 -0.135 0.000 2.268 471 H HA -0.059 4.497 4.556 0.000 0.000 0.304 471 H C 2.519 177.783 175.328 -0.107 0.000 1.064 471 H CA 2.122 58.130 56.048 -0.067 0.000 1.316 471 H CB -0.432 29.364 29.762 0.058 0.000 1.386 471 H HN 0.387 nan 8.280 nan 0.000 0.496 472 V N 1.046 120.669 119.914 -0.485 0.000 2.453 472 V HA -0.223 3.897 4.120 0.000 0.000 0.252 472 V C 2.418 178.350 176.094 -0.269 0.000 1.068 472 V CA 1.947 63.992 62.300 -0.425 0.000 1.070 472 V CB -0.918 30.578 31.823 -0.544 0.000 0.664 472 V HN 0.421 nan 8.190 nan 0.000 0.461 473 I N 0.954 121.378 120.570 -0.243 0.000 2.202 473 I HA -0.183 3.987 4.170 0.000 0.000 0.242 473 I C 2.904 178.940 176.117 -0.136 0.000 1.091 473 I CA 1.980 63.185 61.300 -0.159 0.000 1.368 473 I CB -0.795 37.132 38.000 -0.122 0.000 1.058 473 I HN 0.562 nan 8.210 nan 0.000 0.410 474 S N 0.514 116.132 115.700 -0.136 0.000 2.344 474 S HA -0.227 4.243 4.470 0.000 0.000 0.217 474 S C 1.997 176.505 174.600 -0.153 0.000 1.033 474 S CA 1.538 59.672 58.200 -0.110 0.000 1.017 474 S CB -0.144 63.019 63.200 -0.063 0.000 0.941 474 S HN 0.431 nan 8.310 nan 0.000 0.430 475 Q N -0.467 119.186 119.800 -0.245 0.000 1.990 475 Q HA 0.031 4.371 4.340 0.000 0.000 0.195 475 Q C 1.075 176.848 176.000 -0.378 0.000 0.977 475 Q CA 1.187 56.787 55.803 -0.338 0.000 0.828 475 Q CB -0.234 28.221 28.738 -0.471 0.000 0.896 475 Q HN 0.720 nan 8.270 nan 0.000 0.447 476 H N 1.162 120.079 119.070 -0.255 0.000 2.933 476 H HA 0.040 4.596 4.556 0.000 0.000 0.306 476 H C 1.060 176.295 175.328 -0.156 0.000 1.142 476 H CA -0.077 55.859 56.048 -0.187 0.000 1.193 476 H CB 0.043 29.684 29.762 -0.201 0.000 1.330 476 H HN 0.189 nan 8.280 nan 0.000 0.585 477 Q N 0.414 120.164 119.800 -0.084 0.000 2.376 477 Q HA -0.189 4.151 4.340 0.000 0.000 0.211 477 Q C 2.229 178.197 176.000 -0.053 0.000 0.986 477 Q CA 0.983 56.742 55.803 -0.073 0.000 0.886 477 Q CB -0.055 28.636 28.738 -0.080 0.000 0.927 477 Q HN 0.707 nan 8.270 nan 0.000 0.457 478 A N 0.939 123.734 122.820 -0.041 0.000 1.834 478 A HA -0.192 4.128 4.320 0.000 0.000 0.216 478 A C 2.142 179.715 177.584 -0.019 0.000 1.203 478 A CA 1.269 53.290 52.037 -0.026 0.000 0.621 478 A CB -1.001 17.992 19.000 -0.011 0.000 0.841 478 A HN 0.387 nan 8.150 nan 0.000 0.446 479 L N -0.518 120.707 121.223 0.003 0.000 2.013 479 L HA -0.228 4.112 4.340 0.000 0.000 0.212 479 L C 2.660 179.498 176.870 -0.053 0.000 1.073 479 L CA 1.629 56.451 54.840 -0.029 0.000 0.753 479 L CB -0.407 41.621 42.059 -0.051 0.000 0.890 479 L HN 0.478 nan 8.230 nan 0.000 0.432 480 L N -0.875 120.312 121.223 -0.059 0.000 1.943 480 L HA -0.194 4.146 4.340 0.000 0.000 0.215 480 L C 2.646 179.481 176.870 -0.058 0.000 1.074 480 L CA 1.609 56.408 54.840 -0.068 0.000 0.759 480 L CB -1.543 40.468 42.059 -0.079 0.000 0.888 480 L HN 0.362 nan 8.230 nan 0.000 0.433 481 G N -0.115 108.651 108.800 -0.056 0.000 2.596 481 G HA2 -0.397 3.563 3.960 0.000 0.000 0.223 481 G HA3 -0.397 3.563 3.960 0.000 0.000 0.223 481 G C 1.660 176.533 174.900 -0.046 0.000 1.120 481 G CA 1.587 46.655 45.100 -0.053 0.000 0.752 481 G HN 0.213 nan 8.290 nan 0.000 0.596 482 K N 0.232 120.608 120.400 -0.040 0.000 2.062 482 K HA 0.200 4.520 4.320 0.000 0.000 0.205 482 K C 2.458 179.038 176.600 -0.033 0.000 1.051 482 K CA 0.589 56.856 56.287 -0.034 0.000 0.941 482 K CB -0.371 32.111 32.500 -0.030 0.000 0.719 482 K HN 0.389 nan 8.250 nan 0.000 0.440 483 I N 0.684 121.230 120.570 -0.039 0.000 2.286 483 I HA -0.275 3.895 4.170 0.000 0.000 0.248 483 I C 2.545 178.646 176.117 -0.027 0.000 1.115 483 I CA 1.119 62.398 61.300 -0.034 0.000 1.392 483 I CB -0.260 37.716 38.000 -0.041 0.000 1.065 483 I HN 0.229 nan 8.210 nan 0.000 0.418 484 R N 0.558 121.037 120.500 -0.035 0.000 2.081 484 R HA -0.158 4.182 4.340 0.000 0.000 0.235 484 R C 2.159 178.440 176.300 -0.032 0.000 1.131 484 R CA 2.044 58.121 56.100 -0.037 0.000 0.960 484 R CB -0.367 29.898 30.300 -0.058 0.000 0.856 484 R HN 0.207 nan 8.270 nan 0.000 0.436 485 T N 1.388 115.923 114.554 -0.032 0.000 2.668 485 T HA -0.084 4.266 4.350 0.000 0.000 0.258 485 T C 0.957 175.648 174.700 -0.016 0.000 1.051 485 T CA 1.563 63.648 62.100 -0.026 0.000 1.155 485 T CB -0.359 68.493 68.868 -0.027 0.000 0.864 485 T HN 0.355 nan 8.240 nan 0.000 0.413 486 D N 0.980 121.371 120.400 -0.014 0.000 2.411 486 D HA 0.045 4.685 4.640 0.000 0.000 0.226 486 D C 1.397 177.695 176.300 -0.003 0.000 0.988 486 D CA 0.661 54.657 54.000 -0.007 0.000 0.938 486 D CB -0.912 39.884 40.800 -0.007 0.000 0.883 486 D HN 0.532 nan 8.370 nan 0.000 0.525 487 G N 1.423 110.220 108.800 -0.005 0.000 2.424 487 G HA2 -0.325 3.635 3.960 0.000 0.000 0.294 487 G HA3 -0.325 3.635 3.960 0.000 0.000 0.294 487 G C 0.169 175.073 174.900 0.007 0.000 0.939 487 G CA 1.177 46.278 45.100 0.001 0.000 1.143 487 G HN 0.537 nan 8.290 nan 0.000 0.507 488 K N -0.842 119.561 120.400 0.006 0.000 2.801 488 K HA 0.211 4.531 4.320 0.000 0.000 0.287 488 K C -1.007 175.598 176.600 0.008 0.000 1.084 488 K CA -1.093 55.202 56.287 0.012 0.000 0.901 488 K CB 0.523 33.030 32.500 0.012 0.000 1.405 488 K HN 0.080 nan 8.250 nan 0.000 0.378 489 I N 3.792 124.374 120.570 0.020 0.000 2.278 489 I HA 0.028 4.198 4.170 0.000 0.000 0.296 489 I C 0.689 176.816 176.117 0.016 0.000 1.121 489 I CA -0.058 61.249 61.300 0.012 0.000 1.267 489 I CB 1.014 39.038 38.000 0.041 0.000 1.447 489 I HN 0.592 nan 8.210 nan 0.000 0.509 490 S N 4.436 120.136 115.700 0.001 0.000 2.573 490 S HA -0.032 4.438 4.470 0.000 0.000 0.277 490 S C 1.318 175.924 174.600 0.010 0.000 1.346 490 S CA -0.082 58.121 58.200 0.005 0.000 1.034 490 S CB 1.029 64.227 63.200 -0.004 0.000 0.879 490 S HN 0.733 nan 8.310 nan 0.000 0.528 491 E N 1.334 121.544 120.200 0.017 0.000 2.130 491 E HA -0.217 4.133 4.350 0.000 0.000 0.196 491 E C 1.850 178.461 176.600 0.018 0.000 0.998 491 E CA 1.788 58.202 56.400 0.023 0.000 0.806 491 E CB -0.106 29.607 29.700 0.022 0.000 0.738 491 E HN 0.872 nan 8.360 nan 0.000 0.459 492 E N -0.351 119.853 120.200 0.008 0.000 2.006 492 E HA -0.164 4.186 4.350 0.000 0.000 0.192 492 E C 2.130 178.722 176.600 -0.013 0.000 0.993 492 E CA 1.239 57.640 56.400 0.002 0.000 0.808 492 E CB -0.051 29.649 29.700 -0.000 0.000 0.764 492 E HN 0.070 nan 8.360 nan 0.000 0.449 493 S N 1.074 116.759 115.700 -0.025 0.000 2.407 493 S HA -0.307 4.163 4.470 0.000 0.000 0.244 493 S C 1.667 176.214 174.600 -0.088 0.000 1.077 493 S CA 1.818 59.983 58.200 -0.057 0.000 1.159 493 S CB -0.727 62.438 63.200 -0.058 0.000 1.045 493 S HN 0.500 nan 8.310 nan 0.000 0.438 494 D N 1.093 121.462 120.400 -0.052 0.000 2.106 494 D HA -0.153 4.487 4.640 0.000 0.000 0.191 494 D C 2.020 178.314 176.300 -0.009 0.000 0.997 494 D CA 1.686 55.663 54.000 -0.038 0.000 0.834 494 D CB -0.321 40.532 40.800 0.089 0.000 0.956 494 D HN 0.397 nan 8.370 nan 0.000 0.448 495 A N 0.386 123.218 122.820 0.020 0.000 2.015 495 A HA -0.125 4.195 4.320 0.000 0.000 0.219 495 A C 2.170 179.757 177.584 0.006 0.000 1.163 495 A CA 1.840 53.899 52.037 0.038 0.000 0.646 495 A CB -0.451 18.572 19.000 0.038 0.000 0.806 495 A HN 0.293 nan 8.150 nan 0.000 0.448 496 K N -0.297 120.086 120.400 -0.027 0.000 1.985 496 K HA -0.100 4.220 4.320 0.000 0.000 0.210 496 K C 1.760 178.302 176.600 -0.098 0.000 1.047 496 K CA 1.598 57.857 56.287 -0.046 0.000 0.932 496 K CB -0.553 31.918 32.500 -0.048 0.000 0.716 496 K HN 0.250 nan 8.250 nan 0.000 0.439 497 L N 1.714 122.838 121.223 -0.164 0.000 2.081 497 L HA -0.226 4.114 4.340 0.000 0.000 0.212 497 L C 2.327 179.106 176.870 -0.152 0.000 1.080 497 L CA 2.124 56.816 54.840 -0.247 0.000 0.754 497 L CB -0.570 41.181 42.059 -0.512 0.000 0.893 497 L HN 0.354 nan 8.230 nan 0.000 0.433 498 K N -1.018 119.361 120.400 -0.036 0.000 2.032 498 K HA -0.223 4.097 4.320 0.000 0.000 0.209 498 K C 1.925 178.495 176.600 -0.050 0.000 1.048 498 K CA 1.729 58.057 56.287 0.069 0.000 0.927 498 K CB -0.174 32.430 32.500 0.173 0.000 0.712 498 K HN 0.299 nan 8.250 nan 0.000 0.441 499 E N 1.019 121.205 120.200 -0.023 0.000 2.047 499 E HA -0.129 4.221 4.350 0.000 0.000 0.191 499 E C 2.164 178.757 176.600 -0.013 0.000 0.987 499 E CA 1.193 57.589 56.400 -0.008 0.000 0.799 499 E CB -0.237 29.474 29.700 0.019 0.000 0.752 499 E HN 0.437 nan 8.360 nan 0.000 0.449 500 I N 0.738 121.286 120.570 -0.036 0.000 2.053 500 I HA -0.327 3.843 4.170 0.000 0.000 0.236 500 I C 2.481 178.638 176.117 0.066 0.000 1.038 500 I CA 1.345 62.653 61.300 0.013 0.000 1.304 500 I CB -0.858 37.069 38.000 -0.122 0.000 1.023 500 I HN -0.054 nan 8.210 nan 0.000 0.395 501 V N 0.281 120.148 119.914 -0.078 0.000 2.469 501 V HA -0.295 3.825 4.120 0.000 0.000 0.251 501 V C 2.485 178.426 176.094 -0.255 0.000 1.064 501 V CA 2.433 64.555 62.300 -0.296 0.000 1.066 501 V CB -0.839 30.587 31.823 -0.663 0.000 0.667 501 V HN 0.516 nan 8.190 nan 0.000 0.461 502 T N -0.417 113.989 114.554 -0.246 0.000 2.896 502 T HA -0.104 4.246 4.350 0.000 0.000 0.263 502 T C 1.676 176.387 174.700 0.018 0.000 1.050 502 T CA 1.774 63.792 62.100 -0.136 0.000 1.140 502 T CB -0.265 68.567 68.868 -0.059 0.000 0.877 502 T HN 0.614 nan 8.240 nan 0.000 0.457 503 N N -0.203 118.527 118.700 0.050 0.000 2.333 503 N HA 0.122 4.862 4.740 0.000 0.000 0.178 503 N C 1.405 176.981 175.510 0.111 0.000 1.018 503 N CA 0.385 53.481 53.050 0.076 0.000 0.882 503 N CB -0.092 38.439 38.487 0.074 0.000 0.984 503 N HN 0.283 nan 8.380 nan 0.000 0.434 504 F N 1.144 121.093 119.950 -0.002 0.000 2.234 504 F HA 0.032 4.559 4.527 -0.000 0.000 0.299 504 F C 1.596 177.429 175.800 0.055 0.000 1.087 504 F CA 0.775 58.773 58.000 -0.003 0.000 1.340 504 F CB 0.174 39.170 39.000 -0.008 0.000 1.031 504 F HN -0.012 nan 8.300 nan 0.000 0.500 505 L N -0.574 120.854 121.223 0.341 0.000 2.611 505 L HA 0.335 4.675 4.340 0.000 0.000 0.229 505 L C 1.784 178.780 176.870 0.210 0.000 1.137 505 L CA 0.697 55.741 54.840 0.339 0.000 0.901 505 L CB -0.283 41.948 42.059 0.287 0.000 1.098 505 L HN 0.115 nan 8.230 nan 0.000 0.456 506 A N -0.325 122.573 122.820 0.130 0.000 1.887 506 A HA 0.116 4.436 4.320 0.000 0.000 0.212 506 A C 2.177 179.798 177.584 0.062 0.000 1.198 506 A CA 0.834 52.924 52.037 0.088 0.000 0.628 506 A CB -1.109 17.923 19.000 0.054 0.000 0.847 506 A HN 0.423 nan 8.150 nan 0.000 0.449 507 G N -1.214 107.585 108.800 -0.002 0.000 2.516 507 G HA2 -0.155 3.805 3.960 0.000 0.000 0.221 507 G HA3 -0.155 3.805 3.960 0.000 0.000 0.221 507 G C 0.394 175.272 174.900 -0.037 0.000 1.107 507 G CA 0.287 45.330 45.100 -0.095 0.000 0.747 507 G HN 0.307 nan 8.290 nan 0.000 0.567 508 F N 2.203 122.083 119.950 -0.116 0.000 2.512 508 F HA 0.328 4.855 4.527 -0.000 0.000 0.350 508 F C 0.843 176.641 175.800 -0.004 0.000 1.212 508 F CA -1.616 56.368 58.000 -0.027 0.000 1.099 508 F CB 0.034 39.128 39.000 0.156 0.000 1.238 508 F HN 0.282 nan 8.300 nan 0.000 0.600 509 E N 3.798 123.887 120.200 -0.184 0.000 2.283 509 E HA 0.701 5.051 4.350 0.000 0.000 0.267 509 E C -0.870 175.517 176.600 -0.355 0.000 1.045 509 E CA -0.789 55.498 56.400 -0.188 0.000 0.884 509 E CB 1.380 30.994 29.700 -0.142 0.000 1.106 509 E HN 0.475 nan 8.360 nan 0.000 0.408 510 A N 0.000 122.693 122.820 -0.212 0.000 2.254 510 A HA 0.000 4.320 4.320 0.000 0.000 0.244 510 A CA 0.000 51.921 52.037 -0.193 0.000 0.836 510 A CB 0.000 18.955 19.000 -0.076 0.000 0.831 510 A HN 0.000 nan 8.150 nan 0.000 0.486