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 3fha_1_C DATA FIRST_RESID 3 DATA SEQUENCE YNGPLSSHWF PEELAQWEPD SDPDAPFNRS HVPLEPGRVA NRVNANADKD DATA SEQUENCE AHLVSLSALN RHTSGVPSQG APVFYENTFS YWHYTDLMVY WAGSAGEGII DATA SEQUENCE VPPSADVIDA SHRNGVPILG NVFFPPTVYG GQLEWLEQML EQEXXXSFPL DATA SEQUENCE ADKLLEVADY YGFDGWFINQ ETEGADEGTA EAMQAFLVYL QEQKPEGMHI DATA SEQUENCE MWYDSMIDTG AIAWQNHXTD RNKMYLXXXX TRVADSMFLN FWWRDQRQSN DATA SEQUENCE ELAQALGRSP YDLYAGVDVE ARGTSTPVQW EGLFPEGEKA HTSLGLYRPD DATA SEQUENCE WAFQSSETME AFYEKELQFW VGSTGNPAET DGQSNWPGMA HWFPAKSTAT DATA SEQUENCE SVPFVTHFNT GSGAQFSAEG KTVSEQEWNN RSLQDVLPTW RWIQHGGDLE DATA SEQUENCE ATFSWEEAFE GGSSLQWHGS LAEGEHAQIE LYQTELPISE GTSLTWTFKS DATA SEQUENCE EHDNDLNVGF RLDGEXDFRY VEGEQRESIN GWTQWTLPLD AFAGQTITGL DATA SEQUENCE AFAAEGNETG LAEFYTGQLA VGXXSEKPAA PNVNVRQYDP DPSGIQLVWE DATA SEQUENCE XXSNVHHYRV YKETKHGKEL IGTSAGDRIY IEGXXXXXXX XDVRLHIEAL DATA SEQUENCE SETFVPSDAR MID 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.906 175.900 0.010 0.000 1.272 3 Y CA 0.000 58.120 58.100 0.034 0.000 1.940 3 Y CB 0.000 38.468 38.460 0.013 0.000 1.050 4 N N 2.921 121.315 118.700 -0.510 0.000 2.238 4 N HA 0.316 5.058 4.740 0.002 0.000 0.222 4 N C 0.337 175.394 175.510 -0.755 0.000 1.133 4 N CA 0.567 53.365 53.050 -0.419 0.000 0.854 4 N CB 1.092 39.507 38.487 -0.120 0.000 1.041 4 N HN 0.801 nan 8.380 nan 0.000 0.510 5 G N 0.145 107.848 108.800 -1.829 0.000 2.568 5 G HA2 0.417 4.379 3.960 0.002 0.000 0.293 5 G HA3 0.417 4.379 3.960 0.002 0.000 0.293 5 G C -2.626 171.704 174.900 -0.951 0.000 1.347 5 G CA -1.224 42.668 45.100 -2.013 0.000 1.039 5 G HN -0.062 nan 8.290 nan 0.000 0.523 6 P HA 0.245 nan 4.420 nan 0.000 0.268 6 P C -0.598 176.646 177.300 -0.094 0.000 1.205 6 P CA 0.170 62.960 63.100 -0.517 0.000 0.771 6 P CB 0.677 31.767 31.700 -1.017 0.000 0.858 7 L N 1.272 122.487 121.223 -0.013 0.000 2.342 7 L HA 0.407 4.748 4.340 0.002 0.000 0.271 7 L C 0.795 177.642 176.870 -0.037 0.000 1.008 7 L CA -0.986 53.865 54.840 0.018 0.000 0.818 7 L CB 1.863 43.955 42.059 0.055 0.000 1.296 7 L HN 0.283 nan 8.230 nan 0.000 0.427 8 S N 0.687 116.348 115.700 -0.066 0.000 2.549 8 S HA 0.128 4.599 4.470 0.002 0.000 0.286 8 S C 0.120 174.616 174.600 -0.174 0.000 1.314 8 S CA -0.541 57.575 58.200 -0.141 0.000 1.062 8 S CB 0.388 63.498 63.200 -0.149 0.000 0.865 8 S HN 0.582 nan 8.310 nan 0.000 0.498 9 S N 3.514 119.024 115.700 -0.316 0.000 2.576 9 S HA 0.366 4.838 4.470 0.002 0.000 0.276 9 S C -0.514 173.612 174.600 -0.790 0.000 1.339 9 S CA -0.309 57.495 58.200 -0.660 0.000 1.039 9 S CB 0.147 62.886 63.200 -0.769 0.000 0.902 9 S HN 0.912 nan 8.310 nan 0.000 0.516 10 H N -1.617 116.829 119.070 -1.040 0.000 3.086 10 H HA 0.642 5.200 4.556 0.002 0.000 0.353 10 H C -1.960 172.851 175.328 -0.863 0.000 1.134 10 H CA -1.001 54.553 56.048 -0.823 0.000 1.248 10 H CB 0.636 30.126 29.762 -0.454 0.000 1.878 10 H HN 0.526 nan 8.280 nan 0.000 0.527 11 W N 2.607 123.806 121.300 -0.168 0.000 3.032 11 W HA 0.450 5.112 4.660 0.003 0.000 0.335 11 W C -1.352 174.926 176.519 -0.401 0.000 1.154 11 W CA -1.099 56.118 57.345 -0.215 0.000 1.204 11 W CB 1.666 31.038 29.460 -0.146 0.000 1.416 11 W HN 0.443 nan 8.180 nan 0.000 0.521 12 F N 1.950 121.938 119.950 0.064 0.000 2.370 12 F HA 0.264 4.792 4.527 0.002 0.000 0.324 12 F C -1.081 174.691 175.800 -0.047 0.000 1.116 12 F CA -1.999 55.902 58.000 -0.166 0.000 1.123 12 F CB 0.036 38.905 39.000 -0.218 0.000 1.238 12 F HN 0.005 nan 8.300 nan 0.000 0.536 13 P HA -0.198 nan 4.420 nan 0.000 0.217 13 P C 1.170 178.548 177.300 0.131 0.000 1.151 13 P CA 1.612 64.782 63.100 0.117 0.000 0.849 13 P CB 0.253 32.065 31.700 0.188 0.000 0.787 14 E N -0.644 119.660 120.200 0.173 0.000 2.285 14 E HA -0.103 4.249 4.350 0.002 0.000 0.194 14 E C 1.808 178.493 176.600 0.142 0.000 0.997 14 E CA 0.742 57.230 56.400 0.146 0.000 0.845 14 E CB -0.259 29.531 29.700 0.150 0.000 0.782 14 E HN 0.474 nan 8.360 nan 0.000 0.491 15 E N 0.362 120.678 120.200 0.192 0.000 2.076 15 E HA -0.111 4.240 4.350 0.002 0.000 0.190 15 E C 2.035 178.700 176.600 0.108 0.000 0.979 15 E CA 0.311 56.845 56.400 0.224 0.000 0.807 15 E CB -0.021 29.901 29.700 0.370 0.000 0.761 15 E HN 0.037 nan 8.360 nan 0.000 0.454 16 L N 1.166 122.369 121.223 -0.034 0.000 2.046 16 L HA -0.092 4.250 4.340 0.002 0.000 0.208 16 L C 2.223 179.014 176.870 -0.132 0.000 1.077 16 L CA 1.821 56.452 54.840 -0.348 0.000 0.747 16 L CB -0.502 41.352 42.059 -0.341 0.000 0.896 16 L HN 0.032 nan 8.230 nan 0.000 0.432 17 A N -0.418 122.389 122.820 -0.021 0.000 1.940 17 A HA -0.248 4.073 4.320 0.002 0.000 0.219 17 A C 1.989 179.586 177.584 0.021 0.000 1.176 17 A CA 1.856 53.901 52.037 0.013 0.000 0.631 17 A CB -0.618 18.408 19.000 0.042 0.000 0.814 17 A HN 0.778 nan 8.150 nan 0.000 0.446 18 Q N -2.477 117.348 119.800 0.042 0.000 2.220 18 Q HA 0.111 4.452 4.340 0.002 0.000 0.205 18 Q C 0.093 176.122 176.000 0.050 0.000 0.865 18 Q CA -0.654 55.171 55.803 0.037 0.000 0.960 18 Q CB -0.277 28.488 28.738 0.046 0.000 1.097 18 Q HN 0.647 nan 8.270 nan 0.000 0.493 19 W N 2.742 123.951 121.300 -0.151 0.000 2.266 19 W HA 0.203 4.864 4.660 0.002 0.000 0.317 19 W C -0.563 175.860 176.519 -0.161 0.000 1.310 19 W CA 0.198 57.442 57.345 -0.169 0.000 1.207 19 W CB 0.786 30.011 29.460 -0.393 0.000 1.199 19 W HN -0.048 nan 8.180 nan 0.000 0.544 20 E N 7.506 127.157 120.200 -0.914 0.000 2.256 20 E HA 0.169 4.521 4.350 0.002 0.000 0.268 20 E C -1.816 173.972 176.600 -1.354 0.000 0.877 20 E CA -1.893 53.897 56.400 -1.016 0.000 0.757 20 E CB 2.049 31.453 29.700 -0.494 0.000 1.183 20 E HN 0.210 nan 8.360 nan 0.000 0.418 21 P HA -0.134 nan 4.420 nan 0.000 0.215 21 P C 0.556 177.550 177.300 -0.510 0.000 1.157 21 P CA 1.158 63.582 63.100 -1.126 0.000 0.868 21 P CB 0.454 31.317 31.700 -1.395 0.000 0.788 22 D N -0.515 119.645 120.400 -0.401 0.000 2.263 22 D HA -0.083 4.558 4.640 0.002 0.000 0.208 22 D C 1.747 177.965 176.300 -0.136 0.000 0.971 22 D CA 1.377 55.262 54.000 -0.192 0.000 0.867 22 D CB -0.327 40.378 40.800 -0.158 0.000 0.929 22 D HN 0.299 nan 8.370 nan 0.000 0.492 23 S N -0.693 114.892 115.700 -0.191 0.000 2.535 23 S HA -0.008 4.463 4.470 0.002 0.000 0.214 23 S C 0.526 175.097 174.600 -0.049 0.000 0.980 23 S CA -0.449 57.684 58.200 -0.111 0.000 0.907 23 S CB 0.568 63.693 63.200 -0.125 0.000 0.790 23 S HN -0.061 nan 8.310 nan 0.000 0.510 24 D N 2.801 123.172 120.400 -0.048 0.000 2.359 24 D HA 0.379 5.021 4.640 0.002 0.000 0.230 24 D C -2.015 174.407 176.300 0.203 0.000 1.118 24 D CA -2.427 51.650 54.000 0.129 0.000 0.844 24 D CB 1.717 42.686 40.800 0.281 0.000 1.059 24 D HN -0.034 nan 8.370 nan 0.000 0.493 25 P HA -0.014 nan 4.420 nan 0.000 0.223 25 P C 0.276 177.869 177.300 0.488 0.000 1.151 25 P CA 0.670 63.938 63.100 0.281 0.000 0.787 25 P CB 0.507 32.307 31.700 0.167 0.000 0.788 26 D N -1.077 119.592 120.400 0.450 0.000 2.327 26 D HA 0.088 4.729 4.640 0.002 0.000 0.205 26 D C 2.019 178.651 176.300 0.553 0.000 0.989 26 D CA 0.650 54.946 54.000 0.493 0.000 0.873 26 D CB -0.696 40.277 40.800 0.288 0.000 0.955 26 D HN -0.031 nan 8.370 nan 0.000 0.515 27 A N 1.894 125.061 122.820 0.578 0.000 1.903 27 A HA -0.176 4.146 4.320 0.002 0.000 0.219 27 A C -0.306 177.689 177.584 0.684 0.000 1.191 27 A CA 1.601 54.115 52.037 0.796 0.000 0.638 27 A CB -1.557 17.887 19.000 0.739 0.000 0.823 27 A HN 0.216 nan 8.150 nan 0.000 0.451 28 P HA -0.023 nan 4.420 nan 0.000 0.225 28 P C 0.827 178.108 177.300 -0.032 0.000 1.156 28 P CA 0.678 63.860 63.100 0.137 0.000 0.787 28 P CB -0.160 31.491 31.700 -0.080 0.000 0.802 29 F N -0.393 119.623 119.950 0.110 0.000 2.456 29 F HA 0.001 4.529 4.527 0.003 0.000 0.298 29 F C 1.730 177.514 175.800 -0.026 0.000 1.104 29 F CA 0.838 58.854 58.000 0.025 0.000 1.435 29 F CB -0.785 38.207 39.000 -0.014 0.000 1.078 29 F HN -0.073 nan 8.300 nan 0.000 0.546 30 N N 0.216 118.975 118.700 0.098 0.000 2.336 30 N HA 0.043 4.784 4.740 0.002 0.000 0.189 30 N C 0.049 175.334 175.510 -0.375 0.000 1.113 30 N CA 0.133 53.020 53.050 -0.273 0.000 0.858 30 N CB 0.026 38.131 38.487 -0.637 0.000 0.970 30 N HN 0.181 nan 8.380 nan 0.000 0.471 31 R N 0.762 121.209 120.500 -0.088 0.000 2.389 31 R HA 0.156 4.498 4.340 0.002 0.000 0.295 31 R C 0.360 176.520 176.300 -0.233 0.000 1.075 31 R CA -0.040 55.975 56.100 -0.142 0.000 1.005 31 R CB 0.771 30.879 30.300 -0.320 0.000 0.987 31 R HN -0.077 nan 8.270 nan 0.000 0.452 32 S N 1.369 116.942 115.700 -0.212 0.000 2.545 32 S HA 0.086 4.558 4.470 0.002 0.000 0.275 32 S C 0.028 174.447 174.600 -0.303 0.000 1.299 32 S CA -0.514 57.586 58.200 -0.167 0.000 1.048 32 S CB 0.398 63.535 63.200 -0.105 0.000 0.938 32 S HN 0.654 nan 8.310 nan 0.000 0.496 33 H N 2.223 121.302 119.070 0.014 0.000 2.581 33 H HA 0.371 4.928 4.556 0.002 0.000 0.275 33 H C -0.700 174.657 175.328 0.049 0.000 1.126 33 H CA -0.136 55.932 56.048 0.033 0.000 1.097 33 H CB 0.655 30.441 29.762 0.041 0.000 1.626 33 H HN 0.289 nan 8.280 nan 0.000 0.565 34 V N 3.235 123.224 119.914 0.125 0.000 2.313 34 V HA 0.266 4.388 4.120 0.002 0.000 0.278 34 V C -2.251 173.961 176.094 0.198 0.000 1.017 34 V CA -2.067 60.306 62.300 0.121 0.000 0.823 34 V CB 1.323 33.191 31.823 0.075 0.000 1.010 34 V HN 0.113 nan 8.190 nan 0.000 0.443 35 P HA 0.156 nan 4.420 nan 0.000 0.272 35 P C -0.302 176.937 177.300 -0.101 0.000 1.230 35 P CA -0.578 62.549 63.100 0.045 0.000 0.788 35 P CB 0.627 32.332 31.700 0.008 0.000 0.949 36 L N 2.316 123.267 121.223 -0.453 0.000 2.534 36 L HA 0.025 4.366 4.340 0.002 0.000 0.271 36 L C 0.391 177.142 176.870 -0.197 0.000 1.178 36 L CA 0.616 55.125 54.840 -0.551 0.000 0.907 36 L CB -0.670 41.016 42.059 -0.621 0.000 1.164 36 L HN 0.248 nan 8.230 nan 0.000 0.482 37 E N 7.275 127.408 120.200 -0.111 0.000 2.265 37 E HA 0.189 4.540 4.350 0.002 0.000 0.272 37 E C -2.153 174.420 176.600 -0.044 0.000 1.067 37 E CA -1.459 54.911 56.400 -0.050 0.000 0.900 37 E CB 0.277 29.965 29.700 -0.021 0.000 1.017 37 E HN 0.486 nan 8.360 nan 0.000 0.431 38 P HA 0.202 nan 4.420 nan 0.000 0.279 38 P C 0.217 177.513 177.300 -0.007 0.000 1.252 38 P CA -0.340 62.749 63.100 -0.018 0.000 0.811 38 P CB 0.786 32.477 31.700 -0.014 0.000 1.035 39 G N 0.995 109.797 108.800 0.003 0.000 2.298 39 G HA2 -0.276 3.685 3.960 0.002 0.000 0.287 39 G HA3 -0.276 3.685 3.960 0.002 0.000 0.287 39 G C 0.063 174.965 174.900 0.002 0.000 1.075 39 G CA -0.336 44.768 45.100 0.007 0.000 0.960 39 G HN 0.611 nan 8.290 nan 0.000 0.502 40 R N -1.417 119.088 120.500 0.009 0.000 2.817 40 R HA 0.358 4.699 4.340 0.002 0.000 0.264 40 R C 0.472 176.776 176.300 0.006 0.000 1.009 40 R CA 0.159 56.262 56.100 0.004 0.000 1.133 40 R CB 0.724 31.040 30.300 0.026 0.000 1.013 40 R HN 0.320 nan 8.270 nan 0.000 0.453 41 V N 1.144 121.050 119.914 -0.013 0.000 2.555 41 V HA 0.633 4.755 4.120 0.002 0.000 0.302 41 V C -0.444 175.657 176.094 0.013 0.000 1.038 41 V CA -0.530 61.768 62.300 -0.005 0.000 0.887 41 V CB 1.643 33.447 31.823 -0.032 0.000 0.991 41 V HN 0.917 nan 8.190 nan 0.000 0.434 42 A N 5.216 128.065 122.820 0.048 0.000 2.279 42 A HA 0.731 5.053 4.320 0.002 0.000 0.303 42 A C -0.005 177.643 177.584 0.106 0.000 1.108 42 A CA -0.633 51.455 52.037 0.085 0.000 0.830 42 A CB 0.630 19.697 19.000 0.111 0.000 1.106 42 A HN 1.019 nan 8.150 nan 0.000 0.493 43 N N 0.009 118.809 118.700 0.167 0.000 2.448 43 N HA 0.432 5.173 4.740 0.002 0.000 0.274 43 N C -0.258 175.373 175.510 0.203 0.000 1.239 43 N CA -0.606 52.604 53.050 0.266 0.000 0.982 43 N CB 0.714 39.515 38.487 0.522 0.000 1.199 43 N HN 0.558 nan 8.380 nan 0.000 0.576 44 R N -0.639 119.970 120.500 0.182 0.000 2.569 44 R HA 0.158 4.500 4.340 0.002 0.000 0.422 44 R C 1.045 177.371 176.300 0.044 0.000 0.980 44 R CA 0.008 56.161 56.100 0.089 0.000 1.164 44 R CB 0.092 30.422 30.300 0.050 0.000 1.520 44 R HN 0.466 nan 8.270 nan 0.000 0.567 45 V N -1.832 118.117 119.914 0.059 0.000 2.667 45 V HA 0.011 4.133 4.120 0.002 0.000 0.252 45 V C 0.798 176.870 176.094 -0.036 0.000 1.065 45 V CA 0.947 63.218 62.300 -0.049 0.000 1.083 45 V CB -0.261 31.444 31.823 -0.196 0.000 0.692 45 V HN 0.172 nan 8.190 nan 0.000 0.468 46 N N 0.650 119.347 118.700 -0.004 0.000 2.437 46 N HA 0.494 5.235 4.740 0.002 0.000 0.259 46 N C 0.918 176.369 175.510 -0.099 0.000 0.983 46 N CA 0.556 53.567 53.050 -0.064 0.000 0.937 46 N CB 1.924 40.361 38.487 -0.083 0.000 1.122 46 N HN 0.308 nan 8.380 nan 0.000 0.499 47 A N 3.827 126.578 122.820 -0.114 0.000 2.015 47 A HA -0.160 4.162 4.320 0.002 0.000 0.219 47 A C 1.800 179.284 177.584 -0.167 0.000 1.163 47 A CA 1.293 53.261 52.037 -0.114 0.000 0.646 47 A CB -0.333 18.610 19.000 -0.095 0.000 0.806 47 A HN 0.766 nan 8.150 nan 0.000 0.448 48 N N -0.148 118.391 118.700 -0.268 0.000 2.457 48 N HA 0.130 4.871 4.740 0.002 0.000 0.180 48 N C 0.592 175.860 175.510 -0.403 0.000 1.050 48 N CA 0.708 53.520 53.050 -0.395 0.000 0.906 48 N CB -0.297 37.764 38.487 -0.709 0.000 0.968 48 N HN 0.410 nan 8.380 nan 0.000 0.445 49 A N 0.629 123.255 122.820 -0.324 0.000 2.425 49 A HA 0.218 4.540 4.320 0.002 0.000 0.249 49 A C -0.128 177.348 177.584 -0.181 0.000 1.084 49 A CA -0.308 51.570 52.037 -0.264 0.000 0.781 49 A CB 0.062 18.983 19.000 -0.131 0.000 1.019 49 A HN 0.511 nan 8.150 nan 0.000 0.490 50 D N 0.838 121.116 120.400 -0.202 0.000 2.374 50 D HA 0.295 4.937 4.640 0.002 0.000 0.239 50 D C 0.058 176.294 176.300 -0.107 0.000 0.991 50 D CA -0.689 53.223 54.000 -0.147 0.000 0.960 50 D CB 1.402 42.107 40.800 -0.159 0.000 1.284 50 D HN 0.561 nan 8.370 nan 0.000 0.512 51 K N -0.326 120.022 120.400 -0.086 0.000 2.374 51 K HA 0.129 4.451 4.320 0.002 0.000 0.196 51 K C 0.112 176.629 176.600 -0.139 0.000 1.023 51 K CA -0.148 56.112 56.287 -0.046 0.000 1.103 51 K CB 0.543 33.036 32.500 -0.010 0.000 0.848 51 K HN 0.161 nan 8.250 nan 0.000 0.528 52 D N 2.193 122.411 120.400 -0.305 0.000 2.202 52 D HA 0.022 4.664 4.640 0.002 0.000 0.214 52 D C 0.625 176.304 176.300 -1.036 0.000 0.967 52 D CA 0.568 54.155 54.000 -0.688 0.000 0.871 52 D CB -0.004 40.300 40.800 -0.827 0.000 1.020 52 D HN 0.302 nan 8.370 nan 0.000 0.474 53 A N 1.738 124.163 122.820 -0.659 0.000 2.425 53 A HA 0.205 4.526 4.320 0.002 0.000 0.249 53 A C -0.001 177.639 177.584 0.093 0.000 1.084 53 A CA -0.009 51.873 52.037 -0.258 0.000 0.781 53 A CB 0.169 19.263 19.000 0.157 0.000 1.019 53 A HN 0.155 nan 8.150 nan 0.000 0.490 54 H N 0.180 119.473 119.070 0.372 0.000 2.615 54 H HA 0.649 5.207 4.556 0.002 0.000 0.346 54 H C -0.873 174.743 175.328 0.479 0.000 1.200 54 H CA -0.874 55.443 56.048 0.447 0.000 1.264 54 H CB 1.567 31.589 29.762 0.434 0.000 1.699 54 H HN 0.599 nan 8.280 nan 0.000 0.567 55 L N 1.674 123.166 121.223 0.447 0.000 2.406 55 L HA 0.360 4.702 4.340 0.002 0.000 0.272 55 L C -0.831 176.222 176.870 0.305 0.000 0.980 55 L CA -0.928 54.051 54.840 0.232 0.000 0.831 55 L CB 1.200 43.051 42.059 -0.346 0.000 1.253 55 L HN 0.427 nan 8.230 nan 0.000 0.406 56 V N 1.440 121.533 119.914 0.298 0.000 2.472 56 V HA 0.646 4.767 4.120 0.002 0.000 0.290 56 V C -0.074 176.142 176.094 0.204 0.000 1.037 56 V CA -0.320 62.049 62.300 0.116 0.000 0.908 56 V CB 1.594 33.335 31.823 -0.136 0.000 0.985 56 V HN 0.771 nan 8.190 nan 0.000 0.454 57 S N 4.112 119.892 115.700 0.132 0.000 2.437 57 S HA 0.710 5.182 4.470 0.002 0.000 0.305 57 S C -0.726 173.831 174.600 -0.073 0.000 1.109 57 S CA -0.557 57.688 58.200 0.075 0.000 1.099 57 S CB 0.734 63.951 63.200 0.029 0.000 1.004 57 S HN 0.686 nan 8.310 nan 0.000 0.475 58 L N 4.932 126.070 121.223 -0.141 0.000 2.314 58 L HA 0.455 4.797 4.340 0.002 0.000 0.275 58 L C -0.153 176.466 176.870 -0.418 0.000 1.068 58 L CA 0.308 54.961 54.840 -0.312 0.000 0.894 58 L CB 0.678 42.445 42.059 -0.487 0.000 1.275 58 L HN 0.529 nan 8.230 nan 0.000 0.432 59 S N 1.572 117.072 115.700 -0.333 0.000 2.473 59 S HA 0.686 5.157 4.470 0.002 0.000 0.307 59 S C 0.327 174.726 174.600 -0.335 0.000 1.094 59 S CA -0.716 57.247 58.200 -0.394 0.000 1.070 59 S CB 1.817 64.723 63.200 -0.490 0.000 1.019 59 S HN 0.530 nan 8.310 nan 0.000 0.480 60 A N 3.580 126.195 122.820 -0.341 0.000 2.990 60 A HA 0.331 4.652 4.320 0.002 0.000 0.282 60 A C 0.999 178.332 177.584 -0.417 0.000 1.688 60 A CA -0.312 51.519 52.037 -0.343 0.000 1.391 60 A CB -0.971 17.885 19.000 -0.240 0.000 1.112 60 A HN 0.921 nan 8.150 nan 0.000 0.588 61 L N 0.231 121.183 121.223 -0.452 0.000 2.191 61 L HA -0.079 4.263 4.340 0.002 0.000 0.212 61 L C 0.478 177.138 176.870 -0.351 0.000 1.103 61 L CA 0.689 55.319 54.840 -0.350 0.000 0.769 61 L CB -0.264 41.710 42.059 -0.142 0.000 0.908 61 L HN 0.536 nan 8.230 nan 0.000 0.438 62 N N -0.672 117.802 118.700 -0.377 0.000 2.314 62 N HA 0.160 4.901 4.740 0.002 0.000 0.294 62 N C 0.506 175.817 175.510 -0.332 0.000 1.029 62 N CA -0.302 52.573 53.050 -0.293 0.000 0.845 62 N CB 2.027 40.438 38.487 -0.125 0.000 1.321 62 N HN -0.032 nan 8.380 nan 0.000 0.481 63 R N 0.945 121.250 120.500 -0.326 0.000 2.091 63 R HA -0.070 4.271 4.340 0.002 0.000 0.238 63 R C -0.140 175.850 176.300 -0.517 0.000 1.136 63 R CA 1.348 57.193 56.100 -0.425 0.000 0.959 63 R CB 0.149 30.160 30.300 -0.482 0.000 0.856 63 R HN 0.564 nan 8.270 nan 0.000 0.437 64 H N -1.407 117.583 119.070 -0.134 0.000 2.569 64 H HA 0.158 4.715 4.556 0.002 0.000 0.357 64 H C 0.628 175.854 175.328 -0.170 0.000 1.153 64 H CA -0.473 55.491 56.048 -0.140 0.000 1.193 64 H CB 2.252 31.949 29.762 -0.109 0.000 1.602 64 H HN -0.055 nan 8.280 nan 0.000 0.523 65 T N 1.363 115.871 114.554 -0.078 0.000 2.737 65 T HA -0.063 4.289 4.350 0.002 0.000 0.265 65 T C 1.121 175.650 174.700 -0.285 0.000 1.038 65 T CA 1.312 63.294 62.100 -0.196 0.000 1.144 65 T CB 0.038 68.735 68.868 -0.286 0.000 0.866 65 T HN 0.668 nan 8.240 nan 0.000 0.434 66 S N -0.477 115.020 115.700 -0.338 0.000 2.687 66 S HA 0.547 5.019 4.470 0.002 0.000 0.283 66 S C 1.266 175.826 174.600 -0.066 0.000 1.170 66 S CA -0.118 57.893 58.200 -0.314 0.000 1.008 66 S CB 1.255 64.250 63.200 -0.343 0.000 1.026 66 S HN 0.730 nan 8.310 nan 0.000 0.541 67 G N -0.566 108.249 108.800 0.025 0.000 2.155 67 G HA2 -0.215 3.747 3.960 0.002 0.000 0.257 67 G HA3 -0.215 3.747 3.960 0.002 0.000 0.257 67 G C -0.066 174.835 174.900 0.003 0.000 0.983 67 G CA 0.051 45.170 45.100 0.033 0.000 0.676 67 G HN 1.200 nan 8.290 nan 0.000 0.528 68 V N 1.920 121.831 119.914 -0.005 0.000 2.389 68 V HA 0.346 4.468 4.120 0.002 0.000 0.264 68 V C -1.384 174.654 176.094 -0.094 0.000 1.049 68 V CA -1.529 60.739 62.300 -0.052 0.000 0.932 68 V CB 1.132 32.938 31.823 -0.028 0.000 1.011 68 V HN 0.115 nan 8.190 nan 0.000 0.475 69 P HA 0.090 nan 4.420 nan 0.000 0.266 69 P C 0.932 178.145 177.300 -0.146 0.000 1.195 69 P CA 0.326 63.236 63.100 -0.318 0.000 0.768 69 P CB 0.631 31.951 31.700 -0.634 0.000 0.838 70 S N 1.425 117.073 115.700 -0.086 0.000 2.370 70 S HA -0.185 4.286 4.470 0.002 0.000 0.226 70 S C 0.918 175.510 174.600 -0.014 0.000 1.033 70 S CA 1.503 59.676 58.200 -0.044 0.000 1.011 70 S CB -0.327 62.879 63.200 0.010 0.000 0.852 70 S HN 0.605 nan 8.310 nan 0.000 0.457 71 Q N -0.251 119.557 119.800 0.014 0.000 2.129 71 Q HA 0.462 4.803 4.340 0.002 0.000 0.274 71 Q C 0.156 176.196 176.000 0.067 0.000 0.854 71 Q CA -0.107 55.735 55.803 0.064 0.000 1.123 71 Q CB 1.321 30.139 28.738 0.133 0.000 1.226 71 Q HN 0.457 nan 8.270 nan 0.000 0.454 72 G N 0.511 109.325 108.800 0.022 0.000 2.525 72 G HA2 0.227 4.189 3.960 0.002 0.000 0.685 72 G HA3 0.227 4.189 3.960 0.002 0.000 0.685 72 G C -1.353 173.545 174.900 -0.004 0.000 1.290 72 G CA -0.574 44.556 45.100 0.050 0.000 0.915 72 G HN 0.507 nan 8.290 nan 0.000 0.548 73 A N -0.544 122.302 122.820 0.044 0.000 2.608 73 A HA 0.894 5.216 4.320 0.002 0.000 0.292 73 A C -2.845 174.803 177.584 0.106 0.000 1.066 73 A CA -0.271 51.771 52.037 0.008 0.000 0.676 73 A CB 2.045 20.993 19.000 -0.088 0.000 1.277 73 A HN 1.063 nan 8.150 nan 0.000 0.413 74 P HA 0.299 nan 4.420 nan 0.000 0.225 74 P C -0.820 176.559 177.300 0.131 0.000 1.768 74 P CA 0.307 63.500 63.100 0.156 0.000 0.943 74 P CB -0.287 31.492 31.700 0.132 0.000 1.936 75 V N 2.494 122.478 119.914 0.117 0.000 2.524 75 V HA 0.134 4.256 4.120 0.002 0.000 0.297 75 V C 0.977 177.136 176.094 0.109 0.000 1.035 75 V CA -0.540 61.821 62.300 0.103 0.000 0.867 75 V CB 1.468 33.327 31.823 0.061 0.000 1.004 75 V HN 0.064 nan 8.190 nan 0.000 0.426 76 F N 5.183 125.096 119.950 -0.062 0.000 2.075 76 F HA -0.057 4.469 4.527 -0.000 0.000 0.297 76 F C 0.949 176.692 175.800 -0.094 0.000 1.113 76 F CA 1.263 59.169 58.000 -0.157 0.000 1.218 76 F CB -0.186 38.734 39.000 -0.134 0.000 0.984 76 F HN 0.483 nan 8.300 nan 0.000 0.472 77 Y N 2.455 122.609 120.300 -0.243 0.000 2.594 77 Y HA 0.352 4.906 4.550 0.006 0.000 0.344 77 Y C -0.318 175.582 175.900 0.001 0.000 1.185 77 Y CA -0.453 57.477 58.100 -0.284 0.000 1.565 77 Y CB -0.842 37.451 38.460 -0.278 0.000 1.415 77 Y HN 0.118 nan 8.280 nan 0.000 0.488 78 E N 2.701 122.715 120.200 -0.311 0.000 2.369 78 E HA 0.254 4.606 4.350 0.002 0.000 0.270 78 E C -1.188 174.924 176.600 -0.813 0.000 0.909 78 E CA -0.896 55.252 56.400 -0.419 0.000 0.775 78 E CB 0.894 30.447 29.700 -0.245 0.000 1.270 78 E HN 0.349 nan 8.360 nan 0.000 0.445 79 N N 1.549 119.442 118.700 -1.345 0.000 2.605 79 N HA -0.010 4.732 4.740 0.002 0.000 0.282 79 N C -0.545 174.775 175.510 -0.316 0.000 1.206 79 N CA 0.309 52.569 53.050 -1.318 0.000 1.074 79 N CB -0.229 37.409 38.487 -1.416 0.000 1.434 79 N HN 0.426 nan 8.380 nan 0.000 0.506 80 T N 2.828 117.438 114.554 0.094 0.000 3.419 80 T HA 0.096 4.447 4.350 0.002 0.000 0.228 80 T C 0.376 175.238 174.700 0.269 0.000 0.939 80 T CA -0.796 61.449 62.100 0.242 0.000 0.992 80 T CB -1.335 67.680 68.868 0.245 0.000 1.186 80 T HN 0.259 nan 8.240 nan 0.000 0.612 81 F N 3.189 123.152 119.950 0.023 0.000 2.537 81 F HA 0.132 4.660 4.527 0.002 0.000 0.402 81 F C 1.123 176.669 175.800 -0.423 0.000 1.005 81 F CA 0.829 58.669 58.000 -0.268 0.000 1.203 81 F CB 0.585 39.280 39.000 -0.509 0.000 0.955 81 F HN 0.467 nan 8.300 nan 0.000 0.547 82 S N 3.970 118.914 115.700 -1.259 0.000 2.780 82 S HA 0.170 4.641 4.470 0.002 0.000 0.248 82 S C -0.070 173.700 174.600 -1.384 0.000 1.036 82 S CA -0.303 57.283 58.200 -1.022 0.000 1.061 82 S CB -0.545 62.266 63.200 -0.648 0.000 1.037 82 S HN 0.645 nan 8.310 nan 0.000 0.584 83 Y N 1.080 120.100 120.300 -2.134 0.000 2.801 83 Y HA 0.397 4.948 4.550 0.002 0.000 0.318 83 Y C 0.513 175.580 175.900 -1.389 0.000 1.073 83 Y CA -1.298 55.774 58.100 -1.712 0.000 1.360 83 Y CB -0.668 36.696 38.460 -1.827 0.000 1.220 83 Y HN 0.334 nan 8.280 nan 0.000 0.536 84 W N -0.425 120.419 121.300 -0.760 0.000 2.341 84 W HA -0.267 4.394 4.660 0.002 0.000 0.283 84 W C 2.398 178.820 176.519 -0.162 0.000 1.215 84 W CA 1.569 58.794 57.345 -0.199 0.000 1.211 84 W CB -0.397 29.010 29.460 -0.087 0.000 1.131 84 W HN 0.427 nan 8.180 nan 0.000 0.552 85 H N -2.951 116.054 119.070 -0.109 0.000 2.524 85 H HA -0.084 4.473 4.556 0.002 0.000 0.282 85 H C 0.791 176.008 175.328 -0.186 0.000 1.016 85 H CA 1.021 56.945 56.048 -0.207 0.000 1.270 85 H CB -0.969 28.547 29.762 -0.409 0.000 1.394 85 H HN 0.233 nan 8.280 nan 0.000 0.568 86 Y N 1.810 122.053 120.300 -0.094 0.000 2.458 86 Y HA 0.243 4.794 4.550 0.002 0.000 0.256 86 Y C 0.548 176.548 175.900 0.167 0.000 1.159 86 Y CA -0.253 57.927 58.100 0.134 0.000 1.261 86 Y CB 0.569 39.215 38.460 0.309 0.000 1.119 86 Y HN 0.036 nan 8.280 nan 0.000 0.524 87 T N 0.446 115.151 114.554 0.253 0.000 2.824 87 T HA 0.184 4.535 4.350 0.002 0.000 0.280 87 T C 0.347 175.188 174.700 0.236 0.000 0.995 87 T CA -0.552 61.710 62.100 0.270 0.000 1.009 87 T CB 1.690 70.734 68.868 0.293 0.000 0.955 87 T HN 0.148 nan 8.240 nan 0.000 0.452 88 D N 0.805 121.331 120.400 0.210 0.000 2.422 88 D HA 0.186 4.827 4.640 0.002 0.000 0.218 88 D C -0.084 176.285 176.300 0.114 0.000 1.047 88 D CA 0.244 54.343 54.000 0.166 0.000 0.885 88 D CB 0.746 41.653 40.800 0.177 0.000 1.035 88 D HN 0.148 nan 8.370 nan 0.000 0.502 89 L N 0.834 122.124 121.223 0.112 0.000 2.482 89 L HA 0.415 4.756 4.340 0.002 0.000 0.263 89 L C -1.768 175.152 176.870 0.083 0.000 0.957 89 L CA -0.651 54.214 54.840 0.042 0.000 0.836 89 L CB 2.297 44.284 42.059 -0.121 0.000 1.324 89 L HN -0.239 nan 8.230 nan 0.000 0.406 90 M N 4.985 124.651 119.600 0.110 0.000 2.243 90 M HA 0.681 5.163 4.480 0.002 0.000 0.324 90 M C -1.795 174.537 176.300 0.053 0.000 1.031 90 M CA -0.395 54.967 55.300 0.104 0.000 0.949 90 M CB 1.645 34.396 32.600 0.252 0.000 1.615 90 M HN 0.228 nan 8.290 nan 0.000 0.430 91 V N 6.010 125.914 119.914 -0.016 0.000 2.370 91 V HA 0.263 4.384 4.120 0.002 0.000 0.283 91 V C -1.015 175.070 176.094 -0.016 0.000 1.023 91 V CA -0.653 61.625 62.300 -0.037 0.000 0.857 91 V CB 1.021 32.710 31.823 -0.224 0.000 0.985 91 V HN 0.780 nan 8.190 nan 0.000 0.443 92 Y N 5.464 125.693 120.300 -0.117 0.000 2.674 92 Y HA 0.082 4.634 4.550 0.002 0.000 0.354 92 Y C 0.234 176.070 175.900 -0.106 0.000 1.089 92 Y CA 0.015 58.033 58.100 -0.137 0.000 1.444 92 Y CB 0.247 38.577 38.460 -0.217 0.000 1.187 92 Y HN 0.739 nan 8.280 nan 0.000 0.523 93 W N 8.100 129.081 121.300 -0.532 0.000 2.419 93 W HA 0.521 5.183 4.660 0.002 0.000 0.312 93 W C -1.154 175.039 176.519 -0.543 0.000 1.323 93 W CA -0.052 56.999 57.345 -0.489 0.000 1.293 93 W CB 0.530 29.697 29.460 -0.489 0.000 1.324 93 W HN 0.755 nan 8.180 nan 0.000 0.512 94 A N 4.090 126.407 122.820 -0.838 0.000 2.515 94 A HA 0.749 5.070 4.320 0.002 0.000 0.292 94 A C -0.378 176.876 177.584 -0.549 0.000 1.065 94 A CA -0.069 51.613 52.037 -0.592 0.000 0.641 94 A CB 0.740 19.555 19.000 -0.309 0.000 1.306 94 A HN 1.500 nan 8.150 nan 0.000 0.441 95 G N -0.920 107.680 108.800 -0.332 0.000 2.742 95 G HA2 0.628 4.590 3.960 0.002 0.000 0.686 95 G HA3 0.628 4.590 3.960 0.002 0.000 0.686 95 G C -0.492 174.409 174.900 0.002 0.000 1.220 95 G CA 0.283 45.287 45.100 -0.159 0.000 0.783 95 G HN 2.824 nan 8.290 nan 0.000 0.646 96 S N -0.145 115.585 115.700 0.050 0.000 2.587 96 S HA 0.895 5.366 4.470 0.002 0.000 0.269 96 S C 1.099 175.765 174.600 0.111 0.000 1.154 96 S CA 0.302 58.601 58.200 0.165 0.000 0.824 96 S CB 1.302 64.555 63.200 0.088 0.000 1.118 96 S HN 2.424 nan 8.310 nan 0.000 0.462 97 A N 0.924 123.900 122.820 0.260 0.000 2.019 97 A HA 0.249 4.570 4.320 0.002 0.000 0.219 97 A C 1.924 179.805 177.584 0.495 0.000 1.164 97 A CA 1.875 54.188 52.037 0.460 0.000 0.644 97 A CB -1.445 17.875 19.000 0.535 0.000 0.805 97 A HN 1.435 nan 8.150 nan 0.000 0.449 98 G N -1.177 107.811 108.800 0.313 0.000 2.494 98 G HA2 0.048 4.009 3.960 0.002 0.000 0.216 98 G HA3 0.048 4.009 3.960 0.002 0.000 0.216 98 G C 1.377 176.438 174.900 0.269 0.000 1.140 98 G CA 0.829 46.098 45.100 0.281 0.000 0.801 98 G HN 0.608 nan 8.290 nan 0.000 0.536 99 E N -1.255 118.990 120.200 0.076 0.000 2.332 99 E HA 0.400 4.752 4.350 0.002 0.000 0.202 99 E C 0.811 177.142 176.600 -0.449 0.000 0.877 99 E CA 0.399 56.715 56.400 -0.140 0.000 0.979 99 E CB 1.115 30.647 29.700 -0.280 0.000 0.969 99 E HN 0.339 nan 8.360 nan 0.000 0.495 100 G N 1.054 109.379 108.800 -0.792 0.000 2.301 100 G HA2 0.073 4.035 3.960 0.002 0.000 0.290 100 G HA3 0.073 4.035 3.960 0.002 0.000 0.290 100 G C -0.171 174.320 174.900 -0.681 0.000 1.669 100 G CA -0.576 43.800 45.100 -1.207 0.000 0.945 100 G HN 0.155 nan 8.290 nan 0.000 0.710 101 I N -1.465 118.701 120.570 -0.673 0.000 4.057 101 I HA 0.565 4.736 4.170 0.002 0.000 0.334 101 I C 0.110 176.079 176.117 -0.247 0.000 1.308 101 I CA -0.061 61.003 61.300 -0.393 0.000 1.125 101 I CB 0.330 38.033 38.000 -0.495 0.000 1.034 101 I HN 0.205 nan 8.210 nan 0.000 0.401 102 I N 2.745 123.217 120.570 -0.163 0.000 2.382 102 I HA 0.455 4.627 4.170 0.002 0.000 0.286 102 I C -0.824 175.404 176.117 0.185 0.000 1.002 102 I CA -0.915 60.418 61.300 0.056 0.000 1.135 102 I CB 2.054 40.112 38.000 0.096 0.000 1.288 102 I HN -0.050 nan 8.210 nan 0.000 0.448 103 V N 9.077 129.154 119.914 0.273 0.000 2.567 103 V HA 0.618 4.739 4.120 0.002 0.000 0.298 103 V C -2.521 173.631 176.094 0.097 0.000 1.047 103 V CA -1.823 60.554 62.300 0.128 0.000 0.880 103 V CB 2.445 34.276 31.823 0.014 0.000 1.009 103 V HN 0.470 nan 8.190 nan 0.000 0.429 104 P HA 0.446 nan 4.420 nan 0.000 0.276 104 P C -2.949 173.753 177.300 -0.997 0.000 1.244 104 P CA -1.975 60.776 63.100 -0.583 0.000 0.801 104 P CB 0.343 31.983 31.700 -0.100 0.000 1.006 105 P HA 0.056 nan 4.420 nan 0.000 0.271 105 P C 0.079 176.770 177.300 -1.015 0.000 1.218 105 P CA 0.049 62.169 63.100 -1.633 0.000 0.780 105 P CB 0.103 31.213 31.700 -0.982 0.000 0.901 106 S N 1.094 116.295 115.700 -0.831 0.000 2.585 106 S HA 0.325 4.797 4.470 0.002 0.000 0.273 106 S C 1.511 175.924 174.600 -0.311 0.000 1.339 106 S CA -0.039 57.906 58.200 -0.425 0.000 1.028 106 S CB 0.548 63.614 63.200 -0.223 0.000 0.906 106 S HN 0.522 nan 8.310 nan 0.000 0.528 107 A N 2.164 124.837 122.820 -0.244 0.000 1.917 107 A HA -0.212 4.109 4.320 0.002 0.000 0.219 107 A C 1.909 179.429 177.584 -0.107 0.000 1.182 107 A CA 1.932 53.868 52.037 -0.168 0.000 0.633 107 A CB -1.226 17.710 19.000 -0.106 0.000 0.819 107 A HN 1.005 nan 8.150 nan 0.000 0.448 108 D N -0.118 120.244 120.400 -0.063 0.000 2.117 108 D HA -0.121 4.520 4.640 0.002 0.000 0.197 108 D C 1.705 177.997 176.300 -0.013 0.000 0.987 108 D CA 1.618 55.614 54.000 -0.007 0.000 0.829 108 D CB -1.012 39.804 40.800 0.027 0.000 0.961 108 D HN 0.250 nan 8.370 nan 0.000 0.460 109 V N 0.635 120.532 119.914 -0.029 0.000 2.488 109 V HA -0.091 4.030 4.120 0.002 0.000 0.246 109 V C 2.643 178.684 176.094 -0.089 0.000 1.046 109 V CA 0.721 63.037 62.300 0.027 0.000 1.053 109 V CB -0.321 31.557 31.823 0.093 0.000 0.679 109 V HN 0.170 nan 8.190 nan 0.000 0.458 110 I N 0.116 120.560 120.570 -0.210 0.000 2.179 110 I HA -0.240 3.932 4.170 0.002 0.000 0.242 110 I C 2.286 178.146 176.117 -0.429 0.000 1.088 110 I CA 1.622 62.693 61.300 -0.381 0.000 1.357 110 I CB -0.515 37.250 38.000 -0.392 0.000 1.051 110 I HN 0.310 nan 8.210 nan 0.000 0.409 111 D N 1.234 121.492 120.400 -0.238 0.000 2.092 111 D HA -0.191 4.451 4.640 0.002 0.000 0.193 111 D C 2.267 178.467 176.300 -0.167 0.000 0.994 111 D CA 1.794 55.711 54.000 -0.138 0.000 0.828 111 D CB -0.343 40.426 40.800 -0.050 0.000 0.963 111 D HN 0.359 nan 8.370 nan 0.000 0.450 112 A N 0.387 123.088 122.820 -0.199 0.000 1.883 112 A HA -0.207 4.115 4.320 0.002 0.000 0.217 112 A C 2.363 179.422 177.584 -0.876 0.000 1.186 112 A CA 2.334 54.163 52.037 -0.347 0.000 0.624 112 A CB -0.967 17.973 19.000 -0.100 0.000 0.822 112 A HN 0.225 nan 8.150 nan 0.000 0.444 113 S N -1.186 113.934 115.700 -0.966 0.000 2.359 113 S HA -0.251 4.221 4.470 0.002 0.000 0.223 113 S C 1.890 176.271 174.600 -0.366 0.000 1.039 113 S CA 1.795 59.409 58.200 -0.976 0.000 1.042 113 S CB -0.602 62.390 63.200 -0.346 0.000 0.915 113 S HN 0.774 nan 8.310 nan 0.000 0.439 114 H N -0.021 118.871 119.070 -0.297 0.000 2.423 114 H HA 0.055 4.613 4.556 0.003 0.000 0.297 114 H C 2.562 177.803 175.328 -0.144 0.000 1.075 114 H CA 0.949 56.903 56.048 -0.157 0.000 1.342 114 H CB 0.057 29.766 29.762 -0.088 0.000 1.395 114 H HN 0.305 nan 8.280 nan 0.000 0.530 115 R N 0.589 121.053 120.500 -0.060 0.000 2.127 115 R HA -0.080 4.261 4.340 0.002 0.000 0.238 115 R C 1.150 177.406 176.300 -0.074 0.000 1.134 115 R CA 0.948 57.016 56.100 -0.054 0.000 0.975 115 R CB -0.000 30.265 30.300 -0.058 0.000 0.865 115 R HN 0.437 nan 8.270 nan 0.000 0.447 116 N N -0.307 118.288 118.700 -0.176 0.000 2.270 116 N HA 0.022 4.764 4.740 0.002 0.000 0.198 116 N C 0.568 176.057 175.510 -0.034 0.000 1.117 116 N CA 0.739 53.724 53.050 -0.108 0.000 0.845 116 N CB 1.304 39.685 38.487 -0.177 0.000 0.980 116 N HN 0.336 nan 8.380 nan 0.000 0.486 117 G N 0.834 109.612 108.800 -0.038 0.000 2.179 117 G HA2 -0.261 3.701 3.960 0.002 0.000 0.257 117 G HA3 -0.261 3.701 3.960 0.002 0.000 0.257 117 G C -0.042 174.874 174.900 0.026 0.000 1.010 117 G CA 0.090 45.182 45.100 -0.013 0.000 0.736 117 G HN 0.189 nan 8.290 nan 0.000 0.513 118 V N 1.553 121.498 119.914 0.052 0.000 2.364 118 V HA 0.407 4.528 4.120 0.002 0.000 0.272 118 V C -1.603 174.583 176.094 0.153 0.000 1.036 118 V CA -1.729 60.651 62.300 0.132 0.000 0.880 118 V CB 1.639 33.622 31.823 0.267 0.000 0.991 118 V HN 0.101 nan 8.190 nan 0.000 0.460 119 P HA 0.290 nan 4.420 nan 0.000 0.268 119 P C -0.537 176.866 177.300 0.171 0.000 1.205 119 P CA 0.091 63.281 63.100 0.151 0.000 0.771 119 P CB 0.777 32.533 31.700 0.094 0.000 0.858 120 I N 3.286 123.978 120.570 0.203 0.000 2.498 120 I HA 0.365 4.537 4.170 0.002 0.000 0.290 120 I C -1.248 174.935 176.117 0.109 0.000 1.032 120 I CA -1.038 60.340 61.300 0.130 0.000 1.073 120 I CB 1.035 39.072 38.000 0.061 0.000 1.251 120 I HN 0.095 nan 8.210 nan 0.000 0.426 121 L N 6.863 128.121 121.223 0.058 0.000 2.334 121 L HA 0.648 4.990 4.340 0.002 0.000 0.276 121 L C 0.742 177.521 176.870 -0.151 0.000 1.014 121 L CA -0.758 54.111 54.840 0.049 0.000 0.815 121 L CB 1.528 43.701 42.059 0.190 0.000 1.268 121 L HN 0.633 nan 8.230 nan 0.000 0.428 122 G N 0.777 109.306 108.800 -0.450 0.000 2.621 122 G HA2 0.111 4.072 3.960 0.002 0.000 0.271 122 G HA3 0.111 4.072 3.960 0.002 0.000 0.271 122 G C -0.670 174.333 174.900 0.172 0.000 1.236 122 G CA -0.361 44.403 45.100 -0.561 0.000 0.958 122 G HN 0.590 nan 8.290 nan 0.000 0.512 123 N N -0.957 117.972 118.700 0.382 0.000 2.354 123 N HA 0.395 5.136 4.740 0.002 0.000 0.287 123 N C -1.304 174.469 175.510 0.440 0.000 1.016 123 N CA -0.353 52.950 53.050 0.421 0.000 0.871 123 N CB 2.177 40.731 38.487 0.112 0.000 1.299 123 N HN 0.102 nan 8.380 nan 0.000 0.482 124 V N 4.583 124.706 119.914 0.348 0.000 2.334 124 V HA 0.403 4.525 4.120 0.002 0.000 0.281 124 V C -0.781 175.262 176.094 -0.085 0.000 1.016 124 V CA -0.727 61.586 62.300 0.022 0.000 0.832 124 V CB 0.542 32.330 31.823 -0.059 0.000 0.999 124 V HN 0.497 nan 8.190 nan 0.000 0.439 125 F N 6.790 126.498 119.950 -0.403 0.000 2.382 125 F HA 0.654 5.182 4.527 0.003 0.000 0.361 125 F C -0.808 174.768 175.800 -0.372 0.000 1.109 125 F CA -1.918 55.885 58.000 -0.329 0.000 1.031 125 F CB 0.989 39.812 39.000 -0.294 0.000 1.234 125 F HN 0.359 nan 8.300 nan 0.000 0.445 126 F N 7.592 127.377 119.950 -0.276 0.000 2.368 126 F HA 0.423 4.951 4.527 0.003 0.000 0.362 126 F C -2.166 173.266 175.800 -0.612 0.000 1.137 126 F CA -2.577 55.246 58.000 -0.293 0.000 1.161 126 F CB 0.137 39.089 39.000 -0.080 0.000 1.265 126 F HN 0.332 nan 8.300 nan 0.000 0.530 127 P HA 0.143 nan 4.420 nan 0.000 0.272 127 P C -2.527 174.738 177.300 -0.058 0.000 1.223 127 P CA -1.321 61.375 63.100 -0.673 0.000 0.784 127 P CB 0.152 31.686 31.700 -0.275 0.000 0.923 128 P HA -0.027 nan 4.420 nan 0.000 0.269 128 P C 1.065 178.405 177.300 0.067 0.000 1.215 128 P CA 0.307 63.489 63.100 0.136 0.000 0.780 128 P CB -0.090 31.731 31.700 0.202 0.000 0.898 129 T N -1.977 112.584 114.554 0.011 0.000 2.881 129 T HA -0.115 4.236 4.350 0.002 0.000 0.270 129 T C 1.538 176.207 174.700 -0.052 0.000 1.068 129 T CA 1.164 63.251 62.100 -0.022 0.000 1.131 129 T CB -1.217 67.627 68.868 -0.040 0.000 0.871 129 T HN 0.094 nan 8.240 nan 0.000 0.479 130 V N -0.147 119.679 119.914 -0.148 0.000 2.469 130 V HA -0.109 4.012 4.120 0.002 0.000 0.251 130 V C 1.559 177.506 176.094 -0.245 0.000 1.064 130 V CA 1.214 63.343 62.300 -0.286 0.000 1.066 130 V CB -1.083 30.401 31.823 -0.565 0.000 0.667 130 V HN 0.537 nan 8.190 nan 0.000 0.461 131 Y N 0.316 120.685 120.300 0.115 0.000 2.658 131 Y HA 0.573 5.124 4.550 0.003 0.000 0.276 131 Y C 1.634 177.621 175.900 0.145 0.000 1.167 131 Y CA -0.504 57.679 58.100 0.139 0.000 1.230 131 Y CB 0.150 38.722 38.460 0.187 0.000 1.144 131 Y HN 0.259 nan 8.280 nan 0.000 0.529 132 G N -0.571 108.348 108.800 0.197 0.000 2.141 132 G HA2 -0.212 3.749 3.960 0.002 0.000 0.231 132 G HA3 -0.212 3.749 3.960 0.002 0.000 0.231 132 G C 0.731 175.708 174.900 0.130 0.000 0.984 132 G CA -0.210 44.986 45.100 0.159 0.000 0.660 132 G HN 0.776 nan 8.290 nan 0.000 0.525 133 G N -0.701 108.170 108.800 0.118 0.000 2.554 133 G HA2 0.474 4.435 3.960 0.002 0.000 0.238 133 G HA3 0.474 4.435 3.960 0.002 0.000 0.238 133 G C -0.149 174.639 174.900 -0.186 0.000 1.259 133 G CA 0.193 45.342 45.100 0.081 0.000 0.843 133 G HN 0.377 nan 8.290 nan 0.000 0.582 134 Q N 1.400 120.994 119.800 -0.342 0.000 2.263 134 Q HA 0.219 4.561 4.340 0.002 0.000 0.266 134 Q C 1.153 176.992 176.000 -0.268 0.000 1.002 134 Q CA -0.701 54.766 55.803 -0.560 0.000 0.790 134 Q CB 2.081 30.009 28.738 -1.350 0.000 1.272 134 Q HN 0.509 nan 8.270 nan 0.000 0.435 135 L N 1.210 122.325 121.223 -0.180 0.000 2.081 135 L HA -0.282 4.059 4.340 0.002 0.000 0.212 135 L C 2.239 179.062 176.870 -0.078 0.000 1.080 135 L CA 1.687 56.464 54.840 -0.105 0.000 0.754 135 L CB 0.045 42.044 42.059 -0.099 0.000 0.893 135 L HN 0.775 nan 8.230 nan 0.000 0.433 136 E N -0.370 119.745 120.200 -0.142 0.000 2.049 136 E HA -0.277 4.074 4.350 0.002 0.000 0.198 136 E C 2.073 178.737 176.600 0.105 0.000 1.007 136 E CA 1.840 58.196 56.400 -0.074 0.000 0.809 136 E CB -0.135 29.465 29.700 -0.167 0.000 0.749 136 E HN 0.434 nan 8.360 nan 0.000 0.450 137 W N 0.505 121.860 121.300 0.092 0.000 2.325 137 W HA -0.195 4.466 4.660 0.002 0.000 0.299 137 W C 2.293 178.948 176.519 0.227 0.000 1.215 137 W CA 0.595 58.051 57.345 0.185 0.000 1.244 137 W CB -1.278 28.335 29.460 0.256 0.000 1.140 137 W HN 0.290 nan 8.180 nan 0.000 0.523 138 L N 0.963 122.359 121.223 0.288 0.000 2.093 138 L HA -0.115 4.227 4.340 0.002 0.000 0.208 138 L C 2.201 179.027 176.870 -0.073 0.000 1.085 138 L CA 1.994 56.746 54.840 -0.148 0.000 0.755 138 L CB -0.837 40.947 42.059 -0.459 0.000 0.904 138 L HN -0.226 nan 8.230 nan 0.000 0.435 139 E N -0.381 119.821 120.200 0.004 0.000 2.107 139 E HA -0.207 4.144 4.350 0.002 0.000 0.191 139 E C 2.134 178.775 176.600 0.069 0.000 0.982 139 E CA 1.092 57.502 56.400 0.016 0.000 0.809 139 E CB -0.192 29.512 29.700 0.007 0.000 0.756 139 E HN 0.678 nan 8.360 nan 0.000 0.459 140 Q N -0.232 119.643 119.800 0.125 0.000 2.084 140 Q HA -0.060 4.281 4.340 0.002 0.000 0.202 140 Q C 2.152 178.247 176.000 0.158 0.000 0.978 140 Q CA 1.109 57.001 55.803 0.148 0.000 0.844 140 Q CB -0.064 28.798 28.738 0.207 0.000 0.898 140 Q HN 0.190 nan 8.270 nan 0.000 0.426 141 M N 0.019 119.726 119.600 0.177 0.000 2.229 141 M HA -0.088 4.394 4.480 0.002 0.000 0.264 141 M C 1.690 178.082 176.300 0.154 0.000 1.063 141 M CA 1.302 56.697 55.300 0.159 0.000 1.114 141 M CB -0.375 32.328 32.600 0.171 0.000 1.387 141 M HN 0.240 nan 8.290 nan 0.000 0.420 142 L N -0.501 120.786 121.223 0.107 0.000 2.611 142 L HA 0.083 4.424 4.340 0.002 0.000 0.229 142 L C 0.230 177.268 176.870 0.280 0.000 1.137 142 L CA -0.225 54.766 54.840 0.251 0.000 0.901 142 L CB -0.249 41.868 42.059 0.097 0.000 1.098 142 L HN 0.187 nan 8.230 nan 0.000 0.456 143 E N 1.971 122.268 120.200 0.163 0.000 2.383 143 E HA -0.021 4.331 4.350 0.002 0.000 0.257 143 E C 0.014 176.541 176.600 -0.122 0.000 1.079 143 E CA 0.202 56.620 56.400 0.030 0.000 0.934 143 E CB 0.397 30.118 29.700 0.035 0.000 0.978 143 E HN 0.213 nan 8.360 nan 0.000 0.462 144 Q N 2.976 122.604 119.800 -0.287 0.000 2.245 144 Q HA 0.211 4.553 4.340 0.002 0.000 0.256 144 Q C -0.521 175.263 176.000 -0.361 0.000 0.942 144 Q CA -0.399 55.046 55.803 -0.597 0.000 0.896 144 Q CB 1.188 29.453 28.738 -0.789 0.000 1.272 144 Q HN 0.486 nan 8.270 nan 0.000 0.442 150 F N 1.864 121.223 119.950 -0.986 0.000 2.325 150 F HA 0.473 5.002 4.527 0.002 0.000 0.369 150 F C -1.824 173.864 175.800 -0.187 0.000 1.095 150 F CA -2.023 55.712 58.000 -0.441 0.000 1.082 150 F CB 2.009 40.770 39.000 -0.399 0.000 1.289 150 F HN 0.391 nan 8.300 nan 0.000 0.462 151 P HA -0.194 nan 4.420 nan 0.000 0.216 151 P C 1.420 178.784 177.300 0.106 0.000 1.150 151 P CA 1.426 64.562 63.100 0.060 0.000 0.843 151 P CB 0.236 31.953 31.700 0.029 0.000 0.787 152 L N -1.840 119.488 121.223 0.174 0.000 2.375 152 L HA 0.111 4.452 4.340 0.002 0.000 0.215 152 L C 2.380 179.355 176.870 0.176 0.000 1.108 152 L CA 0.932 55.873 54.840 0.167 0.000 0.830 152 L CB -1.309 40.871 42.059 0.202 0.000 0.959 152 L HN -0.126 nan 8.230 nan 0.000 0.457 153 A N -0.229 122.704 122.820 0.189 0.000 1.898 153 A HA -0.192 4.129 4.320 0.002 0.000 0.216 153 A C 1.973 179.577 177.584 0.034 0.000 1.181 153 A CA 1.751 53.743 52.037 -0.075 0.000 0.620 153 A CB -0.482 18.258 19.000 -0.434 0.000 0.819 153 A HN 0.335 nan 8.150 nan 0.000 0.442 154 D N 0.098 120.585 120.400 0.145 0.000 2.123 154 D HA -0.142 4.499 4.640 0.002 0.000 0.196 154 D C 1.833 178.167 176.300 0.056 0.000 0.992 154 D CA 1.157 55.227 54.000 0.117 0.000 0.833 154 D CB -0.173 40.706 40.800 0.132 0.000 0.954 154 D HN 0.234 nan 8.370 nan 0.000 0.455 155 K N 0.217 120.637 120.400 0.032 0.000 2.057 155 K HA -0.077 4.245 4.320 0.002 0.000 0.207 155 K C 2.123 178.689 176.600 -0.056 0.000 1.049 155 K CA 0.223 56.501 56.287 -0.014 0.000 0.931 155 K CB -0.530 31.936 32.500 -0.056 0.000 0.714 155 K HN 0.141 nan 8.250 nan 0.000 0.440 156 L N 1.108 122.266 121.223 -0.109 0.000 2.046 156 L HA -0.122 4.220 4.340 0.002 0.000 0.208 156 L C 2.284 179.263 176.870 0.181 0.000 1.077 156 L CA 1.401 56.111 54.840 -0.218 0.000 0.747 156 L CB -0.806 40.913 42.059 -0.567 0.000 0.896 156 L HN 0.101 nan 8.230 nan 0.000 0.432 157 L N -1.202 120.088 121.223 0.112 0.000 2.141 157 L HA -0.187 4.155 4.340 0.002 0.000 0.209 157 L C 2.466 179.397 176.870 0.102 0.000 1.094 157 L CA 1.054 55.977 54.840 0.137 0.000 0.763 157 L CB -0.453 41.639 42.059 0.056 0.000 0.908 157 L HN 0.398 nan 8.230 nan 0.000 0.437 158 E N 0.352 120.607 120.200 0.092 0.000 2.047 158 E HA -0.175 4.177 4.350 0.002 0.000 0.191 158 E C 2.245 178.925 176.600 0.134 0.000 0.987 158 E CA 1.278 57.741 56.400 0.105 0.000 0.799 158 E CB 0.185 29.951 29.700 0.110 0.000 0.752 158 E HN 0.230 nan 8.360 nan 0.000 0.449 159 V N 1.496 121.473 119.914 0.105 0.000 2.255 159 V HA -0.304 3.817 4.120 0.002 0.000 0.247 159 V C 2.532 178.605 176.094 -0.034 0.000 1.051 159 V CA 2.000 64.314 62.300 0.024 0.000 1.018 159 V CB -0.940 30.983 31.823 0.166 0.000 0.641 159 V HN 0.453 nan 8.190 nan 0.000 0.445 160 A N 0.020 122.716 122.820 -0.206 0.000 1.908 160 A HA -0.332 3.990 4.320 0.002 0.000 0.218 160 A C 2.034 179.351 177.584 -0.445 0.000 1.181 160 A CA 2.409 53.863 52.037 -0.971 0.000 0.627 160 A CB -0.762 17.811 19.000 -0.711 0.000 0.818 160 A HN 0.664 nan 8.150 nan 0.000 0.445 161 D N -2.196 118.125 120.400 -0.132 0.000 2.084 161 D HA -0.208 4.433 4.640 0.002 0.000 0.196 161 D C 1.805 178.132 176.300 0.046 0.000 0.985 161 D CA 1.607 55.592 54.000 -0.025 0.000 0.826 161 D CB -0.284 40.536 40.800 0.033 0.000 0.978 161 D HN 0.483 nan 8.370 nan 0.000 0.456 162 Y N -0.601 119.691 120.300 -0.013 0.000 2.163 162 Y HA -0.199 4.352 4.550 0.002 0.000 0.288 162 Y C 1.674 177.665 175.900 0.152 0.000 1.136 162 Y CA 1.567 59.695 58.100 0.046 0.000 1.147 162 Y CB -0.381 38.117 38.460 0.063 0.000 0.987 162 Y HN 0.066 nan 8.280 nan 0.000 0.509 163 Y N 0.087 120.475 120.300 0.147 0.000 2.395 163 Y HA 0.194 4.745 4.550 0.003 0.000 0.293 163 Y C 1.927 177.834 175.900 0.011 0.000 1.123 163 Y CA 0.483 58.639 58.100 0.093 0.000 1.227 163 Y CB -0.688 37.989 38.460 0.363 0.000 1.012 163 Y HN 0.231 nan 8.280 nan 0.000 0.552 164 G N 0.479 109.347 108.800 0.114 0.000 2.414 164 G HA2 -0.214 3.747 3.960 0.002 0.000 0.256 164 G HA3 -0.214 3.747 3.960 0.002 0.000 0.256 164 G C -0.276 174.745 174.900 0.201 0.000 1.128 164 G CA 0.104 45.251 45.100 0.078 0.000 0.944 164 G HN 0.356 nan 8.290 nan 0.000 0.500 165 F N -2.253 117.731 119.950 0.058 0.000 2.740 165 F HA 0.831 5.360 4.527 0.003 0.000 0.357 165 F C 0.236 176.056 175.800 0.035 0.000 1.141 165 F CA -1.482 56.535 58.000 0.028 0.000 1.044 165 F CB 0.857 39.779 39.000 -0.129 0.000 1.430 165 F HN -0.103 nan 8.300 nan 0.000 0.518 166 D N -0.081 120.470 120.400 0.251 0.000 2.462 166 D HA 0.436 5.078 4.640 0.002 0.000 0.221 166 D C 0.577 176.965 176.300 0.148 0.000 1.173 166 D CA 0.633 54.724 54.000 0.151 0.000 0.831 166 D CB 0.838 41.753 40.800 0.191 0.000 1.001 166 D HN 0.995 nan 8.370 nan 0.000 0.499 167 G N 0.492 109.340 108.800 0.080 0.000 2.302 167 G HA2 0.062 4.024 3.960 0.002 0.000 0.276 167 G HA3 0.062 4.024 3.960 0.002 0.000 0.276 167 G C -2.100 172.808 174.900 0.013 0.000 1.316 167 G CA -1.119 44.069 45.100 0.148 0.000 0.988 167 G HN 0.100 nan 8.290 nan 0.000 0.479 168 W N -0.901 120.631 121.300 0.387 0.000 3.022 168 W HA 0.650 5.311 4.660 0.002 0.000 0.335 168 W C -0.854 175.924 176.519 0.432 0.000 1.133 168 W CA -0.809 56.778 57.345 0.403 0.000 1.219 168 W CB 1.929 31.600 29.460 0.352 0.000 1.409 168 W HN 0.525 nan 8.180 nan 0.000 0.507 169 F N 5.356 125.608 119.950 0.504 0.000 2.391 169 F HA 0.578 5.107 4.527 0.003 0.000 0.359 169 F C -0.417 175.623 175.800 0.399 0.000 1.122 169 F CA -0.814 57.427 58.000 0.403 0.000 1.120 169 F CB 0.404 39.578 39.000 0.290 0.000 1.142 169 F HN 0.034 nan 8.300 nan 0.000 0.483 170 I N 5.864 126.378 120.570 -0.093 0.000 2.312 170 I HA 0.226 4.398 4.170 0.002 0.000 0.290 170 I C -0.621 175.265 176.117 -0.386 0.000 1.008 170 I CA -0.533 60.766 61.300 -0.002 0.000 1.226 170 I CB 1.005 39.233 38.000 0.380 0.000 1.371 170 I HN 0.555 nan 8.210 nan 0.000 0.468 171 N N 5.632 124.217 118.700 -0.192 0.000 2.626 171 N HA 0.158 4.899 4.740 0.002 0.000 0.249 171 N C -0.653 174.910 175.510 0.088 0.000 1.021 171 N CA -0.452 52.505 53.050 -0.154 0.000 0.886 171 N CB 1.008 39.552 38.487 0.096 0.000 1.149 171 N HN 0.466 nan 8.380 nan 0.000 0.517 172 Q N 2.351 122.097 119.800 -0.090 0.000 2.390 172 Q HA 0.320 4.661 4.340 0.002 0.000 0.249 172 Q C -0.515 175.494 176.000 0.015 0.000 0.996 172 Q CA 0.252 56.097 55.803 0.070 0.000 0.899 172 Q CB 0.726 29.439 28.738 -0.041 0.000 1.216 172 Q HN 0.375 nan 8.270 nan 0.000 0.465 173 E N 2.593 122.856 120.200 0.105 0.000 2.601 173 E HA 0.139 4.490 4.350 0.002 0.000 0.219 173 E C -0.513 176.140 176.600 0.087 0.000 0.964 173 E CA 0.019 56.499 56.400 0.134 0.000 1.050 173 E CB 0.933 30.794 29.700 0.268 0.000 1.068 173 E HN 0.545 nan 8.360 nan 0.000 0.496 174 T N 2.540 117.122 114.554 0.047 0.000 2.761 174 T HA 0.215 4.567 4.350 0.002 0.000 0.296 174 T C 0.233 174.919 174.700 -0.023 0.000 0.934 174 T CA -0.133 61.978 62.100 0.019 0.000 1.091 174 T CB 0.919 69.806 68.868 0.031 0.000 0.896 174 T HN -0.080 nan 8.240 nan 0.000 0.515 175 E N 1.173 121.360 120.200 -0.021 0.000 2.371 175 E HA 0.514 4.866 4.350 0.002 0.000 0.257 175 E C 1.292 177.865 176.600 -0.046 0.000 1.134 175 E CA 0.210 56.587 56.400 -0.038 0.000 0.919 175 E CB 0.389 30.074 29.700 -0.025 0.000 1.025 175 E HN 0.816 nan 8.360 nan 0.000 0.438 176 G N -0.317 108.456 108.800 -0.046 0.000 2.134 176 G HA2 -0.117 3.845 3.960 0.002 0.000 0.209 176 G HA3 -0.117 3.845 3.960 0.002 0.000 0.209 176 G C 0.070 174.943 174.900 -0.045 0.000 0.993 176 G CA -0.186 44.888 45.100 -0.044 0.000 0.669 176 G HN 0.702 nan 8.290 nan 0.000 0.519 177 A N 0.332 123.125 122.820 -0.046 0.000 2.309 177 A HA 0.696 5.017 4.320 0.002 0.000 0.298 177 A C 0.374 177.945 177.584 -0.022 0.000 1.165 177 A CA 0.343 52.356 52.037 -0.040 0.000 0.821 177 A CB 0.656 19.627 19.000 -0.048 0.000 1.102 177 A HN 0.759 nan 8.150 nan 0.000 0.500 178 D N 0.513 120.904 120.400 -0.015 0.000 2.529 178 D HA 0.202 4.843 4.640 0.002 0.000 0.273 178 D C 0.802 177.106 176.300 0.007 0.000 1.197 178 D CA -0.340 53.656 54.000 -0.005 0.000 1.070 178 D CB 0.337 41.132 40.800 -0.009 0.000 1.134 178 D HN 0.554 nan 8.370 nan 0.000 0.590 179 E N -0.780 119.425 120.200 0.009 0.000 2.153 179 E HA -0.116 4.236 4.350 0.002 0.000 0.194 179 E C 2.007 178.613 176.600 0.010 0.000 0.988 179 E CA 1.400 57.808 56.400 0.014 0.000 0.811 179 E CB -0.600 29.104 29.700 0.007 0.000 0.746 179 E HN 0.618 nan 8.360 nan 0.000 0.466 180 G N -0.257 108.546 108.800 0.006 0.000 2.421 180 G HA2 -0.277 3.684 3.960 0.002 0.000 0.216 180 G HA3 -0.277 3.684 3.960 0.002 0.000 0.216 180 G C 1.628 176.537 174.900 0.015 0.000 1.171 180 G CA 1.308 46.412 45.100 0.007 0.000 0.775 180 G HN 0.280 nan 8.290 nan 0.000 0.543 181 T N 1.755 116.314 114.554 0.009 0.000 2.746 181 T HA 0.005 4.357 4.350 0.002 0.000 0.267 181 T C 2.798 177.514 174.700 0.027 0.000 1.039 181 T CA 1.518 63.621 62.100 0.006 0.000 1.142 181 T CB -0.379 68.476 68.868 -0.021 0.000 0.866 181 T HN 0.379 nan 8.240 nan 0.000 0.444 182 A N 1.669 124.518 122.820 0.048 0.000 1.902 182 A HA -0.154 4.167 4.320 0.002 0.000 0.217 182 A C 2.208 179.818 177.584 0.042 0.000 1.181 182 A CA 1.701 53.800 52.037 0.104 0.000 0.623 182 A CB -0.537 18.539 19.000 0.127 0.000 0.818 182 A HN 0.581 nan 8.150 nan 0.000 0.443 183 E N -0.351 119.853 120.200 0.006 0.000 2.107 183 E HA -0.006 4.345 4.350 0.002 0.000 0.191 183 E C 2.237 178.852 176.600 0.026 0.000 0.982 183 E CA 0.792 57.180 56.400 -0.020 0.000 0.809 183 E CB -0.259 29.433 29.700 -0.013 0.000 0.756 183 E HN 0.612 nan 8.360 nan 0.000 0.459 184 A N 0.898 123.760 122.820 0.068 0.000 1.972 184 A HA -0.187 4.135 4.320 0.002 0.000 0.219 184 A C 2.094 179.760 177.584 0.136 0.000 1.169 184 A CA 1.323 53.455 52.037 0.158 0.000 0.635 184 A CB -0.346 18.747 19.000 0.157 0.000 0.810 184 A HN 0.202 nan 8.150 nan 0.000 0.446 185 M N -0.183 119.449 119.600 0.054 0.000 2.099 185 M HA -0.146 4.335 4.480 0.002 0.000 0.262 185 M C 2.078 178.374 176.300 -0.007 0.000 1.067 185 M CA 1.956 57.267 55.300 0.018 0.000 1.124 185 M CB -0.563 32.070 32.600 0.055 0.000 1.353 185 M HN 0.492 nan 8.290 nan 0.000 0.410 186 Q N -0.385 119.373 119.800 -0.071 0.000 2.135 186 Q HA -0.133 4.209 4.340 0.002 0.000 0.204 186 Q C 2.080 178.025 176.000 -0.091 0.000 0.981 186 Q CA 1.725 57.424 55.803 -0.172 0.000 0.856 186 Q CB -0.454 28.107 28.738 -0.295 0.000 0.902 186 Q HN 0.709 nan 8.270 nan 0.000 0.425 187 A N 0.295 123.102 122.820 -0.022 0.000 1.929 187 A HA -0.159 4.162 4.320 0.002 0.000 0.216 187 A C 1.835 179.277 177.584 -0.236 0.000 1.176 187 A CA 0.835 52.889 52.037 0.029 0.000 0.628 187 A CB -0.709 18.445 19.000 0.257 0.000 0.816 187 A HN 0.454 nan 8.150 nan 0.000 0.444 188 F N 0.628 120.146 119.950 -0.722 0.000 2.126 188 F HA -0.156 4.372 4.527 0.002 0.000 0.299 188 F C 1.874 177.437 175.800 -0.395 0.000 1.096 188 F CA 1.757 59.108 58.000 -1.083 0.000 1.255 188 F CB -0.109 38.465 39.000 -0.711 0.000 0.997 188 F HN 0.142 nan 8.300 nan 0.000 0.479 189 L N -0.880 120.343 121.223 0.000 0.000 2.109 189 L HA -0.176 4.166 4.340 0.002 0.000 0.207 189 L C 2.301 179.139 176.870 -0.054 0.000 1.086 189 L CA 0.714 55.564 54.840 0.016 0.000 0.760 189 L CB -0.764 41.297 42.059 0.003 0.000 0.910 189 L HN -0.004 nan 8.230 nan 0.000 0.437 190 V N -1.033 118.844 119.914 -0.062 0.000 2.427 190 V HA -0.312 3.809 4.120 0.002 0.000 0.248 190 V C 2.219 178.301 176.094 -0.021 0.000 1.051 190 V CA 1.636 63.916 62.300 -0.034 0.000 1.048 190 V CB -0.648 31.169 31.823 -0.012 0.000 0.666 190 V HN 0.386 nan 8.190 nan 0.000 0.456 191 Y N 0.144 120.338 120.300 -0.177 0.000 2.181 191 Y HA -0.219 4.332 4.550 0.002 0.000 0.288 191 Y C 2.219 178.009 175.900 -0.182 0.000 1.146 191 Y CA 1.446 59.451 58.100 -0.158 0.000 1.164 191 Y CB -0.221 38.120 38.460 -0.198 0.000 0.982 191 Y HN 0.125 nan 8.280 nan 0.000 0.515 192 L N 0.494 121.575 121.223 -0.238 0.000 2.042 192 L HA -0.268 4.073 4.340 0.002 0.000 0.210 192 L C 2.340 179.118 176.870 -0.154 0.000 1.076 192 L CA 1.750 56.457 54.840 -0.221 0.000 0.749 192 L CB -1.241 40.738 42.059 -0.132 0.000 0.893 192 L HN 0.326 nan 8.230 nan 0.000 0.432 193 Q N -0.583 119.152 119.800 -0.107 0.000 2.167 193 Q HA -0.179 4.162 4.340 0.002 0.000 0.202 193 Q C 2.122 178.065 176.000 -0.095 0.000 0.970 193 Q CA 1.285 57.046 55.803 -0.070 0.000 0.855 193 Q CB -0.094 28.620 28.738 -0.041 0.000 0.911 193 Q HN 0.627 nan 8.270 nan 0.000 0.438 194 E N -0.050 120.065 120.200 -0.142 0.000 2.112 194 E HA -0.100 4.251 4.350 0.002 0.000 0.190 194 E C 1.891 178.372 176.600 -0.199 0.000 0.979 194 E CA 0.540 56.851 56.400 -0.149 0.000 0.814 194 E CB 0.235 29.848 29.700 -0.145 0.000 0.762 194 E HN 0.268 nan 8.360 nan 0.000 0.460 195 Q N 0.932 120.545 119.800 -0.312 0.000 2.391 195 Q HA 0.022 4.363 4.340 0.002 0.000 0.211 195 Q C 0.518 176.425 176.000 -0.156 0.000 0.908 195 Q CA 0.266 55.894 55.803 -0.292 0.000 0.920 195 Q CB 0.157 28.595 28.738 -0.500 0.000 1.056 195 Q HN 0.247 nan 8.270 nan 0.000 0.523 196 K N 1.946 122.278 120.400 -0.114 0.000 2.380 196 K HA 0.233 4.555 4.320 0.002 0.000 0.267 196 K C -2.355 174.233 176.600 -0.020 0.000 0.990 196 K CA -1.205 55.060 56.287 -0.037 0.000 0.946 196 K CB -0.131 32.371 32.500 0.004 0.000 0.937 196 K HN -0.255 nan 8.250 nan 0.000 0.491 197 P HA -0.017 nan 4.420 nan 0.000 0.272 197 P C -0.843 176.466 177.300 0.015 0.000 1.230 197 P CA -0.381 62.722 63.100 0.005 0.000 0.788 197 P CB 0.507 32.212 31.700 0.009 0.000 0.949 198 E N 0.447 120.655 120.200 0.014 0.000 2.414 198 E HA 0.198 4.550 4.350 0.002 0.000 0.263 198 E C 1.039 177.660 176.600 0.035 0.000 1.000 198 E CA 0.876 57.289 56.400 0.023 0.000 0.914 198 E CB -0.401 29.311 29.700 0.019 0.000 0.948 198 E HN 0.737 nan 8.360 nan 0.000 0.444 199 G N 3.716 112.547 108.800 0.052 0.000 2.225 199 G HA2 -0.346 3.615 3.960 0.002 0.000 0.254 199 G HA3 -0.346 3.615 3.960 0.002 0.000 0.254 199 G C 0.351 175.313 174.900 0.102 0.000 0.988 199 G CA 0.365 45.508 45.100 0.071 0.000 0.625 199 G HN 0.601 nan 8.290 nan 0.000 0.527 200 M N 0.979 120.635 119.600 0.093 0.000 2.245 200 M HA 0.581 5.063 4.480 0.002 0.000 0.344 200 M C 0.114 176.525 176.300 0.185 0.000 1.170 200 M CA -0.147 55.231 55.300 0.130 0.000 1.135 200 M CB 0.443 33.103 32.600 0.100 0.000 1.574 200 M HN 0.354 nan 8.290 nan 0.000 0.452 201 H N 4.327 123.485 119.070 0.148 0.000 2.489 201 H HA 0.522 5.080 4.556 0.003 0.000 0.343 201 H C -1.490 173.986 175.328 0.246 0.000 1.086 201 H CA -0.795 55.364 56.048 0.184 0.000 1.198 201 H CB 1.032 30.901 29.762 0.179 0.000 1.490 201 H HN 0.584 nan 8.280 nan 0.000 0.504 202 I N 6.142 126.791 120.570 0.132 0.000 2.382 202 I HA 0.212 4.383 4.170 0.002 0.000 0.285 202 I C -0.445 175.869 176.117 0.329 0.000 1.007 202 I CA -0.428 61.056 61.300 0.305 0.000 1.142 202 I CB 0.975 39.120 38.000 0.242 0.000 1.289 202 I HN 0.683 nan 8.210 nan 0.000 0.453 203 M N 6.805 126.722 119.600 0.528 0.000 2.336 203 M HA 0.397 4.878 4.480 0.002 0.000 0.342 203 M C -1.515 175.013 176.300 0.380 0.000 1.128 203 M CA -0.430 55.188 55.300 0.530 0.000 1.016 203 M CB 2.331 35.330 32.600 0.666 0.000 1.665 203 M HN 0.702 nan 8.290 nan 0.000 0.445 204 W N 5.781 127.178 121.300 0.162 0.000 2.573 204 W HA 0.322 4.984 4.660 0.003 0.000 0.326 204 W C -2.181 174.382 176.519 0.073 0.000 1.049 204 W CA -0.826 56.555 57.345 0.059 0.000 1.220 204 W CB 0.897 30.430 29.460 0.123 0.000 1.373 204 W HN 0.710 nan 8.180 nan 0.000 0.507 205 Y N 4.908 124.719 120.300 -0.815 0.000 2.335 205 Y HA 0.021 4.572 4.550 0.002 0.000 0.331 205 Y C 0.836 176.364 175.900 -0.621 0.000 1.094 205 Y CA 0.432 58.232 58.100 -0.500 0.000 1.253 205 Y CB 0.661 38.893 38.460 -0.381 0.000 1.203 205 Y HN 0.461 nan 8.280 nan 0.000 0.508 206 D N 3.351 123.518 120.400 -0.387 0.000 2.542 206 D HA 0.017 4.658 4.640 0.002 0.000 0.242 206 D C 0.099 176.478 176.300 0.132 0.000 1.207 206 D CA 0.782 54.723 54.000 -0.099 0.000 1.172 206 D CB -0.060 40.672 40.800 -0.113 0.000 1.126 206 D HN 0.584 nan 8.370 nan 0.000 0.500 207 S N 2.668 118.395 115.700 0.045 0.000 3.600 207 S HA 0.148 4.619 4.470 0.002 0.000 0.179 207 S C 0.808 175.293 174.600 -0.191 0.000 0.816 207 S CA -0.651 57.517 58.200 -0.054 0.000 0.916 207 S CB -0.432 62.798 63.200 0.050 0.000 1.164 207 S HN 0.349 nan 8.310 nan 0.000 0.709 208 M N 3.638 123.156 119.600 -0.138 0.000 2.303 208 M HA 0.312 4.794 4.480 0.002 0.000 0.350 208 M C -0.074 176.217 176.300 -0.016 0.000 1.518 208 M CA -0.387 54.876 55.300 -0.063 0.000 1.070 208 M CB 0.022 32.641 32.600 0.032 0.000 1.910 208 M HN 0.607 nan 8.290 nan 0.000 0.458 209 I N 1.944 122.550 120.570 0.060 0.000 3.562 209 I HA 0.315 4.486 4.170 0.002 0.000 0.285 209 I C 0.848 177.166 176.117 0.334 0.000 1.211 209 I CA -0.819 60.604 61.300 0.206 0.000 0.887 209 I CB 0.289 38.358 38.000 0.116 0.000 1.581 209 I HN 0.689 nan 8.210 nan 0.000 0.735 210 D N 0.011 120.569 120.400 0.264 0.000 2.149 210 D HA -0.239 4.402 4.640 0.002 0.000 0.198 210 D C 1.850 178.205 176.300 0.092 0.000 0.990 210 D CA 2.227 56.313 54.000 0.143 0.000 0.839 210 D CB -1.261 39.570 40.800 0.051 0.000 0.948 210 D HN 0.843 nan 8.370 nan 0.000 0.460 211 T N -4.135 110.464 114.554 0.075 0.000 2.951 211 T HA 0.248 4.600 4.350 0.002 0.000 0.268 211 T C 1.931 176.656 174.700 0.042 0.000 1.073 211 T CA 1.345 63.471 62.100 0.043 0.000 1.134 211 T CB -0.229 68.656 68.868 0.028 0.000 0.884 211 T HN 0.519 nan 8.240 nan 0.000 0.479 212 G N 1.090 109.930 108.800 0.067 0.000 2.238 212 G HA2 0.034 3.995 3.960 0.002 0.000 0.217 212 G HA3 0.034 3.995 3.960 0.002 0.000 0.217 212 G C 0.347 175.248 174.900 0.001 0.000 0.996 212 G CA -0.110 45.019 45.100 0.048 0.000 0.632 212 G HN 1.132 nan 8.290 nan 0.000 0.503 213 A N 0.148 122.960 122.820 -0.014 0.000 2.445 213 A HA 0.634 4.956 4.320 0.002 0.000 0.242 213 A C 0.438 177.946 177.584 -0.127 0.000 1.075 213 A CA 0.279 52.279 52.037 -0.062 0.000 0.777 213 A CB 0.183 19.153 19.000 -0.050 0.000 1.013 213 A HN 0.819 nan 8.150 nan 0.000 0.493 214 I N 1.863 122.301 120.570 -0.221 0.000 2.294 214 I HA 0.371 4.542 4.170 0.002 0.000 0.295 214 I C 0.638 176.356 176.117 -0.665 0.000 1.098 214 I CA 0.738 61.766 61.300 -0.452 0.000 1.277 214 I CB 0.845 38.554 38.000 -0.486 0.000 1.434 214 I HN 0.616 nan 8.210 nan 0.000 0.498 215 A N 7.952 130.460 122.820 -0.520 0.000 2.943 215 A HA 0.341 4.662 4.320 0.002 0.000 0.327 215 A C -0.693 176.830 177.584 -0.101 0.000 1.141 215 A CA -0.600 51.262 52.037 -0.291 0.000 0.773 215 A CB 0.245 19.200 19.000 -0.075 0.000 1.143 215 A HN 0.603 nan 8.150 nan 0.000 0.463 216 W N 1.836 123.243 121.300 0.177 0.000 2.385 216 W HA 0.025 4.687 4.660 0.003 0.000 0.336 216 W C 0.367 176.980 176.519 0.156 0.000 1.351 216 W CA -0.100 57.328 57.345 0.138 0.000 1.295 216 W CB 0.244 29.770 29.460 0.110 0.000 1.239 216 W HN 0.662 nan 8.180 nan 0.000 0.565 217 Q N 1.880 121.851 119.800 0.285 0.000 2.376 217 Q HA -0.097 4.245 4.340 0.002 0.000 0.206 217 Q C 0.986 177.130 176.000 0.240 0.000 0.921 217 Q CA 0.570 56.523 55.803 0.250 0.000 0.911 217 Q CB -0.015 28.840 28.738 0.196 0.000 1.032 217 Q HN 0.559 nan 8.270 nan 0.000 0.510 218 N N 0.032 118.789 118.700 0.096 0.000 2.863 218 N HA -0.196 4.546 4.740 0.002 0.000 0.245 218 N C -0.421 174.809 175.510 -0.466 0.000 1.001 218 N CA 1.421 54.407 53.050 -0.106 0.000 0.901 218 N CB -1.146 37.357 38.487 0.028 0.000 1.124 218 N HN 0.470 nan 8.380 nan 0.000 0.582 222 D N -0.263 120.164 120.400 0.045 0.000 2.264 222 D HA 0.017 4.658 4.640 0.002 0.000 0.208 222 D C 1.902 178.236 176.300 0.057 0.000 0.966 222 D CA 0.535 54.558 54.000 0.038 0.000 0.864 222 D CB 0.069 40.882 40.800 0.022 0.000 0.933 222 D HN 0.285 nan 8.370 nan 0.000 0.499 223 R N 0.907 121.456 120.500 0.081 0.000 2.193 223 R HA -0.015 4.326 4.340 0.002 0.000 0.213 223 R C 1.278 177.682 176.300 0.173 0.000 1.055 223 R CA 0.704 56.868 56.100 0.106 0.000 0.995 223 R CB -0.133 30.229 30.300 0.103 0.000 0.893 223 R HN 0.339 nan 8.270 nan 0.000 0.459 224 N N -0.183 118.632 118.700 0.193 0.000 2.193 224 N HA -0.069 4.672 4.740 0.002 0.000 0.210 224 N C 1.150 176.823 175.510 0.271 0.000 1.215 224 N CA 0.164 53.405 53.050 0.319 0.000 0.901 224 N CB -0.139 38.523 38.487 0.292 0.000 1.060 224 N HN 0.129 nan 8.380 nan 0.000 0.508 225 K N 1.228 121.710 120.400 0.136 0.000 2.160 225 K HA -0.162 4.160 4.320 0.002 0.000 0.206 225 K C 1.778 178.386 176.600 0.013 0.000 1.047 225 K CA 1.738 58.069 56.287 0.073 0.000 0.930 225 K CB -0.490 32.031 32.500 0.035 0.000 0.720 225 K HN 0.205 nan 8.250 nan 0.000 0.450 226 M N -0.428 119.134 119.600 -0.064 0.000 2.460 226 M HA -0.070 4.411 4.480 0.002 0.000 0.263 226 M C 0.681 176.764 176.300 -0.362 0.000 1.071 226 M CA 1.477 56.640 55.300 -0.229 0.000 1.096 226 M CB -1.108 31.298 32.600 -0.324 0.000 1.408 226 M HN 0.084 nan 8.290 nan 0.000 0.463 227 Y N 0.566 120.757 120.300 -0.182 0.000 2.544 227 Y HA 0.312 4.863 4.550 0.003 0.000 0.286 227 Y C 1.214 176.956 175.900 -0.263 0.000 1.141 227 Y CA -0.198 57.658 58.100 -0.407 0.000 1.299 227 Y CB -0.117 37.935 38.460 -0.680 0.000 1.030 227 Y HN 0.222 nan 8.280 nan 0.000 0.543 234 R N 2.074 122.566 120.500 -0.013 0.000 2.514 234 R HA 0.725 5.066 4.340 0.002 0.000 0.296 234 R C -0.470 175.820 176.300 -0.017 0.000 1.012 234 R CA -0.478 55.617 56.100 -0.009 0.000 0.897 234 R CB 1.151 31.454 30.300 0.005 0.000 1.184 234 R HN 0.394 nan 8.270 nan 0.000 0.440 235 V N 1.566 121.465 119.914 -0.024 0.000 3.125 235 V HA 0.507 4.629 4.120 0.002 0.000 0.249 235 V C 0.672 176.761 176.094 -0.009 0.000 1.113 235 V CA 0.822 63.098 62.300 -0.041 0.000 1.106 235 V CB 0.036 31.801 31.823 -0.096 0.000 0.768 235 V HN 0.837 nan 8.190 nan 0.000 0.468 236 A N -0.700 122.136 122.820 0.026 0.000 2.606 236 A HA 0.514 4.835 4.320 0.002 0.000 0.293 236 A C -0.065 177.550 177.584 0.053 0.000 1.082 236 A CA -0.283 51.795 52.037 0.070 0.000 0.685 236 A CB 1.021 20.114 19.000 0.155 0.000 1.284 236 A HN 0.048 nan 8.150 nan 0.000 0.408 237 D N 0.382 120.770 120.400 -0.020 0.000 2.277 237 D HA 0.060 4.701 4.640 0.002 0.000 0.208 237 D C 0.630 176.978 176.300 0.080 0.000 0.962 237 D CA 1.990 55.916 54.000 -0.123 0.000 0.865 237 D CB 0.217 40.639 40.800 -0.631 0.000 0.939 237 D HN 0.722 nan 8.370 nan 0.000 0.510 238 S N -1.030 114.808 115.700 0.231 0.000 2.615 238 S HA 0.509 4.980 4.470 0.002 0.000 0.268 238 S C -0.992 173.874 174.600 0.444 0.000 1.146 238 S CA -1.038 57.427 58.200 0.443 0.000 0.818 238 S CB 2.570 66.215 63.200 0.741 0.000 1.111 238 S HN 0.008 nan 8.310 nan 0.000 0.465 239 M N 1.918 121.788 119.600 0.451 0.000 2.327 239 M HA 0.582 5.063 4.480 0.002 0.000 0.298 239 M C -2.144 174.382 176.300 0.377 0.000 1.065 239 M CA -0.744 54.798 55.300 0.403 0.000 0.916 239 M CB 1.644 34.435 32.600 0.318 0.000 1.630 239 M HN 0.829 nan 8.290 nan 0.000 0.442 240 F N 5.523 125.567 119.950 0.158 0.000 2.404 240 F HA 0.407 4.936 4.527 0.002 0.000 0.358 240 F C -1.148 174.461 175.800 -0.320 0.000 1.120 240 F CA -0.621 57.394 58.000 0.025 0.000 1.144 240 F CB 0.581 39.666 39.000 0.141 0.000 1.133 240 F HN 0.400 nan 8.300 nan 0.000 0.495 241 L N 6.530 127.469 121.223 -0.474 0.000 2.331 241 L HA 0.175 4.517 4.340 0.002 0.000 0.278 241 L C 0.615 177.135 176.870 -0.583 0.000 1.106 241 L CA -0.140 54.436 54.840 -0.441 0.000 0.824 241 L CB 0.249 42.069 42.059 -0.399 0.000 1.142 241 L HN 0.622 nan 8.230 nan 0.000 0.443 242 N N 1.924 120.294 118.700 -0.550 0.000 2.307 242 N HA -0.059 4.682 4.740 0.002 0.000 0.230 242 N C 0.887 176.001 175.510 -0.660 0.000 1.297 242 N CA 0.287 52.861 53.050 -0.794 0.000 0.884 242 N CB 0.497 38.644 38.487 -0.567 0.000 1.115 242 N HN 0.419 nan 8.380 nan 0.000 0.436 243 F N -0.281 119.290 119.950 -0.631 0.000 2.456 243 F HA 0.071 4.600 4.527 0.003 0.000 0.298 243 F C 0.993 176.444 175.800 -0.581 0.000 1.104 243 F CA -0.072 57.587 58.000 -0.567 0.000 1.435 243 F CB 0.047 38.675 39.000 -0.620 0.000 1.078 243 F HN 0.354 nan 8.300 nan 0.000 0.546 244 W N 2.835 124.126 121.300 -0.014 0.000 1.611 244 W HA 0.160 4.821 4.660 0.002 0.000 0.395 244 W C -0.247 176.256 176.519 -0.025 0.000 0.698 244 W CA -1.396 55.901 57.345 -0.080 0.000 1.845 244 W CB -1.340 28.118 29.460 -0.004 0.000 1.818 244 W HN 0.148 nan 8.180 nan 0.000 0.270 245 W N 0.638 121.949 121.300 0.019 0.000 2.820 245 W HA 0.579 5.240 4.660 0.003 0.000 0.350 245 W C 0.184 176.710 176.519 0.011 0.000 1.116 245 W CA -1.297 56.019 57.345 -0.048 0.000 1.146 245 W CB 0.569 29.829 29.460 -0.333 0.000 1.433 245 W HN -0.038 nan 8.180 nan 0.000 0.561 246 R N -0.228 120.537 120.500 0.443 0.000 2.435 246 R HA 0.155 4.496 4.340 0.002 0.000 0.221 246 R C -0.905 175.655 176.300 0.435 0.000 0.885 246 R CA 0.136 56.411 56.100 0.291 0.000 1.018 246 R CB 0.767 31.159 30.300 0.154 0.000 1.259 246 R HN 0.530 nan 8.270 nan 0.000 0.597 247 D N -1.086 119.584 120.400 0.451 0.000 2.736 247 D HA 0.149 4.791 4.640 0.002 0.000 0.223 247 D C -0.326 176.016 176.300 0.070 0.000 1.231 247 D CA -0.334 53.791 54.000 0.208 0.000 0.818 247 D CB 1.548 42.400 40.800 0.087 0.000 1.587 247 D HN -0.279 nan 8.370 nan 0.000 0.463 248 Q N 1.387 121.069 119.800 -0.197 0.000 2.164 248 Q HA 0.149 4.490 4.340 0.002 0.000 0.226 248 Q C 1.386 177.116 176.000 -0.449 0.000 0.813 248 Q CA -0.061 55.565 55.803 -0.295 0.000 0.978 248 Q CB 0.589 29.061 28.738 -0.444 0.000 1.149 248 Q HN 0.526 nan 8.270 nan 0.000 0.489 249 R N 1.008 121.039 120.500 -0.782 0.000 2.117 249 R HA -0.177 4.165 4.340 0.002 0.000 0.243 249 R C 1.616 177.721 176.300 -0.326 0.000 1.143 249 R CA 1.735 57.398 56.100 -0.728 0.000 0.968 249 R CB 0.287 30.232 30.300 -0.592 0.000 0.863 249 R HN 0.282 nan 8.270 nan 0.000 0.444 250 Q N -0.786 118.860 119.800 -0.256 0.000 2.172 250 Q HA -0.059 4.283 4.340 0.002 0.000 0.200 250 Q C 2.136 178.050 176.000 -0.144 0.000 0.964 250 Q CA 1.591 57.284 55.803 -0.183 0.000 0.855 250 Q CB 0.205 28.819 28.738 -0.208 0.000 0.918 250 Q HN 0.291 nan 8.270 nan 0.000 0.444 251 S N 1.117 116.737 115.700 -0.134 0.000 2.368 251 S HA -0.143 4.329 4.470 0.002 0.000 0.224 251 S C 1.673 176.192 174.600 -0.135 0.000 1.029 251 S CA 0.996 59.136 58.200 -0.101 0.000 0.988 251 S CB -0.301 62.839 63.200 -0.100 0.000 0.838 251 S HN 0.411 nan 8.310 nan 0.000 0.462 252 N N 1.524 120.119 118.700 -0.175 0.000 2.043 252 N HA -0.175 4.567 4.740 0.002 0.000 0.193 252 N C 1.525 176.957 175.510 -0.129 0.000 1.037 252 N CA 1.605 54.548 53.050 -0.177 0.000 0.851 252 N CB -0.208 38.187 38.487 -0.154 0.000 1.027 252 N HN 0.501 nan 8.380 nan 0.000 0.422 253 E N 0.002 120.135 120.200 -0.112 0.000 2.077 253 E HA -0.161 4.190 4.350 0.002 0.000 0.193 253 E C 1.916 178.476 176.600 -0.065 0.000 0.989 253 E CA 0.717 57.069 56.400 -0.079 0.000 0.800 253 E CB -0.119 29.535 29.700 -0.076 0.000 0.746 253 E HN 0.209 nan 8.360 nan 0.000 0.452 254 L N 0.745 121.927 121.223 -0.068 0.000 2.093 254 L HA -0.046 4.295 4.340 0.002 0.000 0.208 254 L C 2.102 178.947 176.870 -0.041 0.000 1.085 254 L CA 1.746 56.557 54.840 -0.048 0.000 0.755 254 L CB -0.583 41.452 42.059 -0.040 0.000 0.904 254 L HN 0.034 nan 8.230 nan 0.000 0.435 255 A N -1.130 121.655 122.820 -0.058 0.000 1.898 255 A HA -0.233 4.089 4.320 0.002 0.000 0.216 255 A C 2.168 179.727 177.584 -0.041 0.000 1.181 255 A CA 1.660 53.667 52.037 -0.051 0.000 0.620 255 A CB -0.499 18.449 19.000 -0.086 0.000 0.819 255 A HN 0.634 nan 8.150 nan 0.000 0.442 256 Q N -0.666 119.104 119.800 -0.051 0.000 2.124 256 Q HA -0.087 4.254 4.340 0.002 0.000 0.202 256 Q C 2.292 178.280 176.000 -0.020 0.000 0.977 256 Q CA 1.263 57.047 55.803 -0.033 0.000 0.850 256 Q CB -0.373 28.343 28.738 -0.035 0.000 0.901 256 Q HN 0.680 nan 8.270 nan 0.000 0.429 257 A N 0.468 123.275 122.820 -0.023 0.000 2.121 257 A HA -0.076 4.245 4.320 0.002 0.000 0.218 257 A C 1.799 179.376 177.584 -0.011 0.000 1.154 257 A CA 0.853 52.880 52.037 -0.016 0.000 0.679 257 A CB -0.235 18.754 19.000 -0.019 0.000 0.795 257 A HN 0.278 nan 8.150 nan 0.000 0.458 258 L N -1.490 119.726 121.223 -0.011 0.000 2.585 258 L HA 0.237 4.579 4.340 0.002 0.000 0.226 258 L C 1.455 178.325 176.870 0.000 0.000 1.113 258 L CA 0.508 55.345 54.840 -0.005 0.000 0.876 258 L CB 0.069 42.126 42.059 -0.003 0.000 1.072 258 L HN 0.519 nan 8.230 nan 0.000 0.468 259 G N 0.928 109.729 108.800 0.001 0.000 2.225 259 G HA2 -0.218 3.743 3.960 0.002 0.000 0.264 259 G HA3 -0.218 3.743 3.960 0.002 0.000 0.264 259 G C -0.069 174.841 174.900 0.017 0.000 1.060 259 G CA -0.202 44.903 45.100 0.009 0.000 0.833 259 G HN 0.154 nan 8.290 nan 0.000 0.498 260 R N -0.302 120.206 120.500 0.013 0.000 2.750 260 R HA 0.648 4.989 4.340 0.002 0.000 0.281 260 R C 0.163 176.470 176.300 0.012 0.000 0.972 260 R CA -0.526 55.589 56.100 0.025 0.000 0.912 260 R CB 1.496 31.811 30.300 0.026 0.000 1.187 260 R HN 0.329 nan 8.270 nan 0.000 0.464 261 S N 1.991 117.717 115.700 0.043 0.000 2.533 261 S HA 0.121 4.592 4.470 0.002 0.000 0.282 261 S C -1.501 173.050 174.600 -0.081 0.000 1.304 261 S CA -1.000 57.219 58.200 0.032 0.000 1.063 261 S CB 0.537 63.829 63.200 0.153 0.000 0.881 261 S HN 0.261 nan 8.310 nan 0.000 0.493 262 P HA -0.002 nan 4.420 nan 0.000 0.228 262 P C -0.087 176.889 177.300 -0.541 0.000 1.151 262 P CA 1.034 63.863 63.100 -0.451 0.000 0.770 262 P CB -0.075 31.236 31.700 -0.648 0.000 0.786 263 Y N -1.111 119.138 120.300 -0.084 0.000 2.466 263 Y HA 0.054 4.605 4.550 0.002 0.000 0.272 263 Y C 1.392 177.208 175.900 -0.141 0.000 1.169 263 Y CA -0.013 57.989 58.100 -0.165 0.000 1.285 263 Y CB -0.502 37.846 38.460 -0.187 0.000 1.078 263 Y HN -0.079 nan 8.280 nan 0.000 0.523 264 D N 0.320 120.769 120.400 0.081 0.000 2.349 264 D HA 0.075 4.716 4.640 0.002 0.000 0.224 264 D C -0.001 176.386 176.300 0.144 0.000 1.029 264 D CA 0.605 54.735 54.000 0.216 0.000 0.879 264 D CB 0.178 41.126 40.800 0.246 0.000 0.906 264 D HN 0.275 nan 8.370 nan 0.000 0.528 265 L N 0.843 122.003 121.223 -0.106 0.000 2.272 265 L HA 0.308 4.649 4.340 0.002 0.000 0.289 265 L C -0.769 175.929 176.870 -0.287 0.000 1.032 265 L CA -0.761 54.025 54.840 -0.091 0.000 0.810 265 L CB 0.800 42.774 42.059 -0.142 0.000 1.205 265 L HN -0.130 nan 8.230 nan 0.000 0.422 266 Y N 2.101 122.361 120.300 -0.066 0.000 2.478 266 Y HA 0.446 4.998 4.550 0.002 0.000 0.329 266 Y C 0.639 176.264 175.900 -0.459 0.000 0.967 266 Y CA -0.735 57.274 58.100 -0.152 0.000 1.255 266 Y CB 1.474 39.924 38.460 -0.017 0.000 1.103 266 Y HN 0.644 nan 8.280 nan 0.000 0.497 267 A N 3.002 125.612 122.820 -0.350 0.000 2.444 267 A HA 0.458 4.779 4.320 0.002 0.000 0.273 267 A C 0.894 178.337 177.584 -0.236 0.000 1.136 267 A CA 0.078 51.814 52.037 -0.502 0.000 0.799 267 A CB -0.388 18.079 19.000 -0.887 0.000 1.081 267 A HN 0.876 nan 8.150 nan 0.000 0.509 268 G N 1.104 109.732 108.800 -0.287 0.000 2.406 268 G HA2 0.470 4.432 3.960 0.002 0.000 0.251 268 G HA3 0.470 4.432 3.960 0.002 0.000 0.251 268 G C -0.505 174.722 174.900 0.545 0.000 1.271 268 G CA -0.113 44.946 45.100 -0.069 0.000 0.859 268 G HN 0.839 nan 8.290 nan 0.000 0.540 269 V N 3.079 123.317 119.914 0.539 0.000 2.525 269 V HA 0.199 4.320 4.120 0.002 0.000 0.299 269 V C -0.876 175.278 176.094 0.099 0.000 1.034 269 V CA -0.894 61.562 62.300 0.259 0.000 0.863 269 V CB 1.862 33.777 31.823 0.153 0.000 0.999 269 V HN 0.808 nan 8.190 nan 0.000 0.423 270 D N 4.005 124.160 120.400 -0.407 0.000 2.380 270 D HA 0.235 4.876 4.640 0.002 0.000 0.230 270 D C 0.679 176.824 176.300 -0.258 0.000 1.154 270 D CA -0.135 53.508 54.000 -0.594 0.000 0.859 270 D CB 1.750 41.787 40.800 -1.272 0.000 1.045 270 D HN 0.430 nan 8.370 nan 0.000 0.495 271 V N 1.266 121.094 119.914 -0.142 0.000 3.483 271 V HA 0.201 4.322 4.120 0.002 0.000 0.301 271 V C 1.621 177.544 176.094 -0.286 0.000 1.389 271 V CA 0.028 62.208 62.300 -0.198 0.000 1.101 271 V CB -0.053 31.751 31.823 -0.033 0.000 0.971 271 V HN 0.482 nan 8.190 nan 0.000 0.434 272 E N 1.868 121.937 120.200 -0.219 0.000 2.070 272 E HA -0.240 4.112 4.350 0.002 0.000 0.197 272 E C 2.078 178.645 176.600 -0.056 0.000 1.004 272 E CA 2.233 58.529 56.400 -0.172 0.000 0.805 272 E CB -0.148 29.442 29.700 -0.184 0.000 0.744 272 E HN 0.724 nan 8.360 nan 0.000 0.451 273 A N 0.219 122.982 122.820 -0.095 0.000 1.935 273 A HA 0.023 4.344 4.320 0.002 0.000 0.214 273 A C 1.992 179.546 177.584 -0.050 0.000 1.178 273 A CA 0.963 52.985 52.037 -0.024 0.000 0.640 273 A CB 0.030 19.005 19.000 -0.042 0.000 0.825 273 A HN 0.140 nan 8.150 nan 0.000 0.447 274 R N -2.154 118.153 120.500 -0.321 0.000 2.469 274 R HA 0.295 4.636 4.340 0.002 0.000 0.250 274 R C 1.463 177.133 176.300 -1.049 0.000 0.909 274 R CA 0.448 56.295 56.100 -0.423 0.000 1.050 274 R CB 0.322 30.457 30.300 -0.275 0.000 1.256 274 R HN 0.536 nan 8.270 nan 0.000 0.550 275 G N 1.456 109.253 108.800 -1.671 0.000 2.665 275 G HA2 -0.496 3.465 3.960 0.002 0.000 0.326 275 G HA3 -0.496 3.465 3.960 0.002 0.000 0.326 275 G C 1.107 175.067 174.900 -1.566 0.000 1.231 275 G CA 1.484 45.228 45.100 -2.261 0.000 0.992 275 G HN 0.367 nan 8.290 nan 0.000 0.549 276 T N -2.096 111.529 114.554 -1.550 0.000 2.977 276 T HA 0.157 4.508 4.350 0.002 0.000 0.271 276 T C 2.104 176.422 174.700 -0.637 0.000 1.105 276 T CA 2.122 63.399 62.100 -1.372 0.000 1.116 276 T CB -0.111 68.315 68.868 -0.737 0.000 0.878 276 T HN 0.604 nan 8.240 nan 0.000 0.509 277 S N 1.150 116.561 115.700 -0.482 0.000 2.605 277 S HA 0.138 4.610 4.470 0.002 0.000 0.217 277 S C 0.523 175.024 174.600 -0.165 0.000 0.958 277 S CA -0.259 57.818 58.200 -0.205 0.000 0.919 277 S CB -0.162 62.955 63.200 -0.137 0.000 0.780 277 S HN 0.586 nan 8.310 nan 0.000 0.507 278 T N 5.087 119.499 114.554 -0.236 0.000 2.799 278 T HA 0.224 4.575 4.350 0.002 0.000 0.296 278 T C -2.575 172.143 174.700 0.030 0.000 0.947 278 T CA -0.969 61.060 62.100 -0.118 0.000 1.141 278 T CB 0.620 69.410 68.868 -0.130 0.000 0.891 278 T HN 0.047 nan 8.240 nan 0.000 0.533 279 P HA 0.374 nan 4.420 nan 0.000 0.276 279 P C -1.069 176.101 177.300 -0.217 0.000 1.243 279 P CA -0.328 62.727 63.100 -0.076 0.000 0.768 279 P CB 0.589 32.236 31.700 -0.087 0.000 0.856 280 V N 3.992 123.697 119.914 -0.347 0.000 2.760 280 V HA 0.230 4.351 4.120 0.002 0.000 0.309 280 V C 0.033 175.729 176.094 -0.663 0.000 1.077 280 V CA -0.691 61.156 62.300 -0.755 0.000 0.910 280 V CB 2.366 33.254 31.823 -1.558 0.000 1.008 280 V HN 0.323 nan 8.190 nan 0.000 0.424 281 Q N 2.563 122.035 119.800 -0.546 0.000 2.844 281 Q HA 0.142 4.484 4.340 0.002 0.000 0.235 281 Q C 0.551 176.504 176.000 -0.079 0.000 1.336 281 Q CA 0.041 55.707 55.803 -0.228 0.000 1.026 281 Q CB 0.291 28.954 28.738 -0.125 0.000 1.513 281 Q HN 0.880 nan 8.270 nan 0.000 0.577 282 W N 0.905 122.239 121.300 0.058 0.000 2.342 282 W HA -0.233 4.428 4.660 0.002 0.000 0.297 282 W C 1.605 178.174 176.519 0.083 0.000 1.213 282 W CA 0.874 58.249 57.345 0.050 0.000 1.251 282 W CB 0.201 29.734 29.460 0.122 0.000 1.136 282 W HN 0.493 nan 8.180 nan 0.000 0.526 283 E N -0.391 120.009 120.200 0.334 0.000 2.204 283 E HA -0.129 4.223 4.350 0.002 0.000 0.195 283 E C 2.368 179.082 176.600 0.190 0.000 0.990 283 E CA 1.423 57.967 56.400 0.240 0.000 0.821 283 E CB -1.102 28.717 29.700 0.199 0.000 0.750 283 E HN 0.299 nan 8.360 nan 0.000 0.477 284 G N 0.029 108.960 108.800 0.219 0.000 2.559 284 G HA2 -0.110 3.851 3.960 0.002 0.000 0.216 284 G HA3 -0.110 3.851 3.960 0.002 0.000 0.216 284 G C 1.315 176.322 174.900 0.179 0.000 1.126 284 G CA 0.597 45.856 45.100 0.264 0.000 0.778 284 G HN 0.227 nan 8.290 nan 0.000 0.543 285 L N -1.866 119.337 121.223 -0.034 0.000 2.600 285 L HA 0.555 4.896 4.340 0.002 0.000 0.213 285 L C -0.165 176.258 176.870 -0.744 0.000 1.045 285 L CA 0.137 54.690 54.840 -0.479 0.000 0.863 285 L CB 0.386 41.983 42.059 -0.770 0.000 1.189 285 L HN 0.035 nan 8.230 nan 0.000 0.484 286 F N 3.307 123.160 119.950 -0.160 0.000 2.366 286 F HA 0.459 4.987 4.527 0.002 0.000 0.357 286 F C -2.077 173.672 175.800 -0.085 0.000 1.107 286 F CA -2.301 55.578 58.000 -0.201 0.000 1.208 286 F CB 0.261 39.090 39.000 -0.285 0.000 1.464 286 F HN -0.038 nan 8.300 nan 0.000 0.501 287 P HA 0.001 nan 4.420 nan 0.000 0.265 287 P C 0.559 177.901 177.300 0.070 0.000 1.193 287 P CA 0.278 63.378 63.100 0.001 0.000 0.765 287 P CB 0.931 32.576 31.700 -0.093 0.000 0.823 288 E N 2.402 122.662 120.200 0.100 0.000 2.271 288 E HA -0.228 4.124 4.350 0.002 0.000 0.209 288 E C 1.510 178.149 176.600 0.065 0.000 1.046 288 E CA 2.011 58.469 56.400 0.097 0.000 0.840 288 E CB -0.358 29.393 29.700 0.084 0.000 0.738 288 E HN 0.761 nan 8.360 nan 0.000 0.470 289 G N -0.630 108.197 108.800 0.045 0.000 3.738 289 G HA2 0.098 4.059 3.960 0.002 0.000 0.241 289 G HA3 0.098 4.059 3.960 0.002 0.000 0.241 289 G C 0.067 174.978 174.900 0.018 0.000 1.068 289 G CA -0.395 44.721 45.100 0.026 0.000 0.899 289 G HN 0.008 nan 8.290 nan 0.000 0.519 290 E N 0.161 120.371 120.200 0.017 0.000 2.446 290 E HA 0.551 4.903 4.350 0.002 0.000 0.251 290 E C -0.032 176.566 176.600 -0.003 0.000 1.087 290 E CA -0.680 55.724 56.400 0.007 0.000 0.937 290 E CB 1.220 30.923 29.700 0.005 0.000 1.254 290 E HN 0.042 nan 8.360 nan 0.000 0.479 291 K N 0.075 120.476 120.400 0.001 0.000 2.219 291 K HA 0.365 4.686 4.320 0.002 0.000 0.258 291 K C -0.835 175.754 176.600 -0.018 0.000 1.008 291 K CA -0.250 56.050 56.287 0.021 0.000 0.928 291 K CB 0.694 33.232 32.500 0.063 0.000 0.983 291 K HN 0.508 nan 8.250 nan 0.000 0.484 292 A N 2.482 125.347 122.820 0.076 0.000 2.511 292 A HA 0.069 4.391 4.320 0.002 0.000 0.242 292 A C 0.209 177.802 177.584 0.016 0.000 1.069 292 A CA 0.204 52.279 52.037 0.064 0.000 0.763 292 A CB -0.132 19.032 19.000 0.274 0.000 1.001 292 A HN 1.023 nan 8.150 nan 0.000 0.498 293 H N 0.832 119.841 119.070 -0.101 0.000 2.363 293 H HA 0.019 4.577 4.556 0.002 0.000 0.301 293 H C 1.276 176.403 175.328 -0.336 0.000 1.074 293 H CA 1.692 57.616 56.048 -0.206 0.000 1.354 293 H CB 0.227 29.838 29.762 -0.252 0.000 1.397 293 H HN 0.833 nan 8.280 nan 0.000 0.516 294 T N -3.379 111.058 114.554 -0.196 0.000 2.647 294 T HA 0.452 4.803 4.350 0.002 0.000 0.295 294 T C 0.023 174.710 174.700 -0.022 0.000 1.126 294 T CA -1.043 60.894 62.100 -0.272 0.000 1.040 294 T CB 1.866 70.528 68.868 -0.344 0.000 1.472 294 T HN -0.018 nan 8.240 nan 0.000 0.500 295 S N -0.232 115.405 115.700 -0.104 0.000 2.661 295 S HA 0.687 5.158 4.470 0.002 0.000 0.265 295 S C -0.726 173.872 174.600 -0.003 0.000 1.225 295 S CA -0.669 57.502 58.200 -0.047 0.000 0.986 295 S CB 0.505 63.386 63.200 -0.531 0.000 1.008 295 S HN 0.738 nan 8.310 nan 0.000 0.565 296 L N 0.946 122.348 121.223 0.298 0.000 2.341 296 L HA 0.752 5.093 4.340 0.002 0.000 0.278 296 L C -0.106 177.003 176.870 0.398 0.000 1.005 296 L CA -0.059 54.974 54.840 0.322 0.000 0.818 296 L CB 1.010 43.392 42.059 0.538 0.000 1.259 296 L HN 0.628 nan 8.230 nan 0.000 0.418 297 G N 5.844 114.778 108.800 0.224 0.000 2.502 297 G HA2 0.559 4.520 3.960 0.002 0.000 0.311 297 G HA3 0.559 4.520 3.960 0.002 0.000 0.311 297 G C -1.265 173.904 174.900 0.450 0.000 1.270 297 G CA -0.508 44.758 45.100 0.276 0.000 0.948 297 G HN 0.582 nan 8.290 nan 0.000 0.487 298 L N 2.628 124.144 121.223 0.489 0.000 2.257 298 L HA 0.283 4.625 4.340 0.002 0.000 0.290 298 L C -0.713 176.359 176.870 0.337 0.000 1.044 298 L CA -1.069 54.014 54.840 0.405 0.000 0.810 298 L CB 1.315 43.558 42.059 0.307 0.000 1.193 298 L HN 0.587 nan 8.230 nan 0.000 0.425 299 Y N 5.532 125.952 120.300 0.200 0.000 2.454 299 Y HA 0.297 4.848 4.550 0.003 0.000 0.345 299 Y C 0.196 175.940 175.900 -0.261 0.000 0.970 299 Y CA -0.805 57.245 58.100 -0.083 0.000 1.204 299 Y CB 0.064 38.556 38.460 0.055 0.000 1.122 299 Y HN 0.519 nan 8.280 nan 0.000 0.514 300 R N 4.309 124.300 120.500 -0.848 0.000 3.246 300 R HA -0.132 4.210 4.340 0.002 0.000 0.260 300 R C -2.541 173.514 176.300 -0.409 0.000 1.034 300 R CA 0.617 56.253 56.100 -0.773 0.000 0.691 300 R CB -1.812 27.864 30.300 -1.040 0.000 1.186 300 R HN 0.547 nan 8.270 nan 0.000 0.416 301 P HA -0.126 nan 4.420 nan 0.000 0.226 301 P C 0.976 178.142 177.300 -0.224 0.000 1.153 301 P CA 1.177 64.010 63.100 -0.446 0.000 0.777 301 P CB -0.046 31.416 31.700 -0.396 0.000 0.794 302 D N -1.363 118.910 120.400 -0.212 0.000 2.403 302 D HA -0.208 4.433 4.640 0.002 0.000 0.227 302 D C 1.600 177.863 176.300 -0.062 0.000 0.995 302 D CA 0.106 54.025 54.000 -0.134 0.000 0.928 302 D CB -0.898 39.757 40.800 -0.243 0.000 0.887 302 D HN 0.268 nan 8.370 nan 0.000 0.529 303 W N 2.491 123.643 121.300 -0.246 0.000 2.290 303 W HA -0.323 4.340 4.660 0.004 0.000 0.311 303 W C 2.362 178.826 176.519 -0.092 0.000 1.238 303 W CA 2.627 59.857 57.345 -0.192 0.000 1.255 303 W CB -0.391 28.929 29.460 -0.233 0.000 1.145 303 W HN 0.087 nan 8.180 nan 0.000 0.506 304 A N -0.188 122.465 122.820 -0.279 0.000 1.917 304 A HA -0.224 4.097 4.320 0.002 0.000 0.219 304 A C 2.006 179.503 177.584 -0.145 0.000 1.182 304 A CA 1.842 53.633 52.037 -0.409 0.000 0.633 304 A CB -1.386 17.707 19.000 0.155 0.000 0.819 304 A HN 0.612 nan 8.150 nan 0.000 0.448 305 F N -0.266 119.480 119.950 -0.339 0.000 2.179 305 F HA 0.020 4.550 4.527 0.004 0.000 0.292 305 F C 2.397 177.936 175.800 -0.435 0.000 1.089 305 F CA 1.748 59.302 58.000 -0.744 0.000 1.295 305 F CB -0.314 37.982 39.000 -1.173 0.000 1.041 305 F HN 0.226 nan 8.300 nan 0.000 0.487 306 Q N -0.081 119.521 119.800 -0.330 0.000 2.167 306 Q HA -0.141 4.201 4.340 0.002 0.000 0.202 306 Q C 2.110 177.912 176.000 -0.330 0.000 0.970 306 Q CA 1.750 57.360 55.803 -0.323 0.000 0.855 306 Q CB -0.139 28.501 28.738 -0.163 0.000 0.911 306 Q HN 0.478 nan 8.270 nan 0.000 0.438 307 S N -1.574 113.886 115.700 -0.399 0.000 2.593 307 S HA 0.187 4.659 4.470 0.002 0.000 0.217 307 S C 0.463 174.863 174.600 -0.333 0.000 0.966 307 S CA -0.490 57.497 58.200 -0.355 0.000 0.914 307 S CB 0.563 63.477 63.200 -0.477 0.000 0.776 307 S HN -0.037 nan 8.310 nan 0.000 0.523 308 S N 0.982 116.470 115.700 -0.353 0.000 2.648 308 S HA 0.514 4.986 4.470 0.002 0.000 0.305 308 S C 0.223 174.600 174.600 -0.372 0.000 1.094 308 S CA -0.777 57.257 58.200 -0.278 0.000 0.983 308 S CB 1.679 64.790 63.200 -0.150 0.000 1.101 308 S HN 0.204 nan 8.310 nan 0.000 0.514 309 E N 0.918 120.872 120.200 -0.409 0.000 2.413 309 E HA 0.116 4.467 4.350 0.002 0.000 0.203 309 E C 0.485 176.542 176.600 -0.905 0.000 0.957 309 E CA 0.569 56.624 56.400 -0.575 0.000 0.950 309 E CB 0.611 30.107 29.700 -0.340 0.000 0.957 309 E HN 0.786 nan 8.360 nan 0.000 0.497 310 T N -2.185 111.971 114.554 -0.663 0.000 2.906 310 T HA 0.350 4.701 4.350 0.002 0.000 0.295 310 T C 0.846 175.439 174.700 -0.179 0.000 1.061 310 T CA -0.697 61.086 62.100 -0.527 0.000 1.000 310 T CB 1.983 70.711 68.868 -0.233 0.000 1.103 310 T HN -0.227 nan 8.240 nan 0.000 0.486 311 M N 1.334 120.838 119.600 -0.161 0.000 2.106 311 M HA -0.045 4.436 4.480 0.002 0.000 0.259 311 M C 1.910 178.210 176.300 -0.001 0.000 1.068 311 M CA 1.941 57.174 55.300 -0.110 0.000 1.100 311 M CB -1.061 30.932 32.600 -1.011 0.000 1.351 311 M HN 0.866 nan 8.290 nan 0.000 0.404 312 E N -0.604 119.608 120.200 0.020 0.000 2.077 312 E HA -0.161 4.190 4.350 0.002 0.000 0.193 312 E C 1.967 178.724 176.600 0.262 0.000 0.989 312 E CA 1.356 57.902 56.400 0.243 0.000 0.800 312 E CB -0.345 29.509 29.700 0.256 0.000 0.746 312 E HN 0.667 nan 8.360 nan 0.000 0.452 313 A N 0.942 123.866 122.820 0.174 0.000 1.929 313 A HA -0.155 4.166 4.320 0.002 0.000 0.216 313 A C 1.951 179.661 177.584 0.211 0.000 1.176 313 A CA 0.862 52.987 52.037 0.148 0.000 0.628 313 A CB -0.621 18.405 19.000 0.044 0.000 0.816 313 A HN 0.349 nan 8.150 nan 0.000 0.444 314 F N -0.159 119.863 119.950 0.120 0.000 2.069 314 F HA -0.219 4.309 4.527 0.001 0.000 0.298 314 F C 2.011 177.979 175.800 0.279 0.000 1.113 314 F CA 1.620 59.720 58.000 0.167 0.000 1.214 314 F CB -1.003 38.175 39.000 0.297 0.000 0.978 314 F HN 0.296 nan 8.300 nan 0.000 0.474 315 Y N 0.864 121.090 120.300 -0.124 0.000 2.293 315 Y HA -0.134 4.418 4.550 0.003 0.000 0.291 315 Y C 2.681 178.688 175.900 0.179 0.000 1.137 315 Y CA 1.717 59.779 58.100 -0.064 0.000 1.202 315 Y CB -0.882 37.712 38.460 0.224 0.000 0.990 315 Y HN 0.331 nan 8.280 nan 0.000 0.537 316 E N 0.206 120.605 120.200 0.330 0.000 2.047 316 E HA -0.205 4.147 4.350 0.002 0.000 0.191 316 E C 1.976 178.715 176.600 0.231 0.000 0.987 316 E CA 1.267 57.840 56.400 0.287 0.000 0.799 316 E CB 0.015 29.862 29.700 0.245 0.000 0.752 316 E HN 0.363 nan 8.360 nan 0.000 0.449 317 K N 0.311 120.815 120.400 0.173 0.000 2.097 317 K HA -0.143 4.178 4.320 0.002 0.000 0.206 317 K C 2.151 178.915 176.600 0.273 0.000 1.049 317 K CA 1.326 57.711 56.287 0.164 0.000 0.933 317 K CB -0.022 32.403 32.500 -0.126 0.000 0.717 317 K HN 0.209 nan 8.250 nan 0.000 0.442 318 E N 0.960 121.281 120.200 0.201 0.000 2.077 318 E HA -0.191 4.160 4.350 0.002 0.000 0.193 318 E C 2.135 178.827 176.600 0.154 0.000 0.989 318 E CA 0.765 57.319 56.400 0.256 0.000 0.800 318 E CB -0.102 29.640 29.700 0.069 0.000 0.746 318 E HN 0.232 nan 8.360 nan 0.000 0.452 319 L N 1.188 122.523 121.223 0.186 0.000 2.012 319 L HA -0.268 4.073 4.340 0.002 0.000 0.210 319 L C 2.426 179.407 176.870 0.185 0.000 1.073 319 L CA 1.561 56.517 54.840 0.194 0.000 0.748 319 L CB -0.089 42.179 42.059 0.348 0.000 0.891 319 L HN 0.099 nan 8.230 nan 0.000 0.431 320 Q N -1.377 118.563 119.800 0.233 0.000 2.170 320 Q HA -0.236 4.105 4.340 0.002 0.000 0.203 320 Q C 2.002 178.131 176.000 0.214 0.000 0.976 320 Q CA 1.896 57.828 55.803 0.215 0.000 0.858 320 Q CB -0.177 28.691 28.738 0.218 0.000 0.907 320 Q HN 0.547 nan 8.270 nan 0.000 0.433 321 F N -1.023 118.983 119.950 0.093 0.000 2.149 321 F HA -0.127 4.401 4.527 0.002 0.000 0.294 321 F C 1.183 177.004 175.800 0.035 0.000 1.095 321 F CA 1.204 59.198 58.000 -0.009 0.000 1.276 321 F CB -0.004 38.962 39.000 -0.055 0.000 1.023 321 F HN 0.026 nan 8.300 nan 0.000 0.480 322 W N -1.137 120.259 121.300 0.160 0.000 2.640 322 W HA 0.125 4.786 4.660 0.001 0.000 0.268 322 W C 1.993 178.401 176.519 -0.185 0.000 1.263 322 W CA 0.853 58.165 57.345 -0.054 0.000 1.344 322 W CB -0.314 28.896 29.460 -0.416 0.000 1.093 322 W HN -0.250 nan 8.180 nan 0.000 0.603 323 V N -0.842 119.131 119.914 0.100 0.000 3.048 323 V HA 0.489 4.611 4.120 0.002 0.000 0.241 323 V C 1.030 177.143 176.094 0.033 0.000 1.129 323 V CA 1.190 63.545 62.300 0.090 0.000 1.128 323 V CB -0.211 31.732 31.823 0.199 0.000 0.849 323 V HN 0.162 nan 8.190 nan 0.000 0.475 324 G N -0.199 108.650 108.800 0.082 0.000 2.462 324 G HA2 -0.131 3.830 3.960 0.002 0.000 0.685 324 G HA3 -0.131 3.830 3.960 0.002 0.000 0.685 324 G C 0.360 175.318 174.900 0.097 0.000 1.295 324 G CA -0.071 45.074 45.100 0.075 0.000 0.941 324 G HN 0.023 nan 8.290 nan 0.000 0.554 325 S N -0.637 115.112 115.700 0.081 0.000 2.442 325 S HA -0.077 4.394 4.470 0.002 0.000 0.236 325 S C 2.532 177.177 174.600 0.075 0.000 1.007 325 S CA 2.206 60.456 58.200 0.083 0.000 0.965 325 S CB -0.297 62.942 63.200 0.064 0.000 0.773 325 S HN 0.854 nan 8.310 nan 0.000 0.504 326 T N 0.780 115.365 114.554 0.052 0.000 2.788 326 T HA 0.046 4.398 4.350 0.002 0.000 0.268 326 T C 1.669 176.427 174.700 0.096 0.000 1.044 326 T CA 1.198 63.330 62.100 0.053 0.000 1.139 326 T CB -0.707 68.175 68.868 0.024 0.000 0.867 326 T HN 0.624 nan 8.240 nan 0.000 0.454 327 G N 1.975 110.852 108.800 0.128 0.000 2.153 327 G HA2 -0.254 3.707 3.960 0.002 0.000 0.252 327 G HA3 -0.254 3.707 3.960 0.002 0.000 0.252 327 G C 0.026 175.042 174.900 0.193 0.000 0.994 327 G CA 0.283 45.499 45.100 0.193 0.000 0.698 327 G HN 0.621 nan 8.290 nan 0.000 0.521 328 N N -0.382 118.397 118.700 0.131 0.000 2.500 328 N HA 0.409 5.151 4.740 0.002 0.000 0.291 328 N C -1.408 174.155 175.510 0.087 0.000 1.092 328 N CA -1.653 51.463 53.050 0.110 0.000 0.890 328 N CB 2.226 40.756 38.487 0.072 0.000 1.466 328 N HN -0.051 nan 8.380 nan 0.000 0.507 329 P HA -0.007 nan 4.420 nan 0.000 0.226 329 P C 0.731 178.075 177.300 0.072 0.000 1.153 329 P CA 0.627 63.821 63.100 0.156 0.000 0.777 329 P CB 0.401 32.312 31.700 0.351 0.000 0.794 330 A N -0.012 122.817 122.820 0.016 0.000 2.123 330 A HA -0.000 4.321 4.320 0.002 0.000 0.214 330 A C 1.063 178.628 177.584 -0.033 0.000 1.152 330 A CA 0.830 52.846 52.037 -0.035 0.000 0.728 330 A CB -0.227 18.721 19.000 -0.087 0.000 0.814 330 A HN 0.044 nan 8.150 nan 0.000 0.464 331 E N 1.587 121.777 120.200 -0.016 0.000 3.303 331 E HA 0.193 4.544 4.350 0.002 0.000 0.215 331 E C -0.665 175.918 176.600 -0.029 0.000 1.181 331 E CA -0.164 56.224 56.400 -0.020 0.000 0.998 331 E CB 0.183 29.881 29.700 -0.005 0.000 1.312 331 E HN 0.471 nan 8.360 nan 0.000 0.412 332 T N -1.500 113.028 114.554 -0.043 0.000 2.918 332 T HA 0.338 4.690 4.350 0.002 0.000 0.283 332 T C 0.074 174.698 174.700 -0.126 0.000 1.001 332 T CA -0.797 61.254 62.100 -0.081 0.000 1.041 332 T CB 1.935 70.766 68.868 -0.061 0.000 1.028 332 T HN -0.046 nan 8.240 nan 0.000 0.511 333 D N 0.251 120.511 120.400 -0.234 0.000 2.477 333 D HA 0.347 4.988 4.640 0.002 0.000 0.239 333 D C 1.317 177.342 176.300 -0.459 0.000 1.102 333 D CA -0.611 53.243 54.000 -0.244 0.000 0.901 333 D CB 0.451 41.160 40.800 -0.151 0.000 1.026 333 D HN 0.760 nan 8.370 nan 0.000 0.515 334 G N 2.184 110.655 108.800 -0.549 0.000 2.559 334 G HA2 -0.207 3.754 3.960 0.002 0.000 0.216 334 G HA3 -0.207 3.754 3.960 0.002 0.000 0.216 334 G C 1.095 175.807 174.900 -0.313 0.000 1.126 334 G CA 0.350 45.008 45.100 -0.737 0.000 0.778 334 G HN 0.479 nan 8.290 nan 0.000 0.543 335 Q N -0.003 119.688 119.800 -0.182 0.000 2.424 335 Q HA 0.120 4.461 4.340 0.002 0.000 0.204 335 Q C 1.407 177.378 176.000 -0.049 0.000 0.933 335 Q CA -0.170 55.589 55.803 -0.072 0.000 0.929 335 Q CB 0.269 28.983 28.738 -0.040 0.000 1.037 335 Q HN 0.432 nan 8.270 nan 0.000 0.511 336 S N 0.304 115.946 115.700 -0.098 0.000 2.585 336 S HA 0.054 4.525 4.470 0.002 0.000 0.273 336 S C 0.933 175.547 174.600 0.024 0.000 1.339 336 S CA -0.613 57.563 58.200 -0.040 0.000 1.028 336 S CB 0.747 63.901 63.200 -0.077 0.000 0.906 336 S HN 0.191 nan 8.310 nan 0.000 0.528 337 N N 2.079 120.844 118.700 0.108 0.000 2.205 337 N HA -0.060 4.681 4.740 0.002 0.000 0.186 337 N C -0.117 175.614 175.510 0.368 0.000 1.015 337 N CA 0.993 54.174 53.050 0.217 0.000 0.862 337 N CB -0.128 38.471 38.487 0.186 0.000 0.986 337 N HN 0.778 nan 8.380 nan 0.000 0.429 338 W N 1.361 122.682 121.300 0.035 0.000 2.485 338 W HA 0.286 4.949 4.660 0.004 0.000 0.297 338 W C -2.343 174.044 176.519 -0.219 0.000 0.999 338 W CA -1.786 55.542 57.345 -0.028 0.000 1.512 338 W CB 1.484 30.904 29.460 -0.066 0.000 1.322 338 W HN 0.004 nan 8.180 nan 0.000 0.419 339 P HA 0.002 nan 4.420 nan 0.000 0.223 339 P C 0.620 177.519 177.300 -0.668 0.000 1.151 339 P CA 1.610 64.238 63.100 -0.786 0.000 0.787 339 P CB 0.376 31.206 31.700 -1.449 0.000 0.788 340 G N -1.227 107.131 108.800 -0.737 0.000 2.690 340 G HA2 -0.187 3.775 3.960 0.002 0.000 0.686 340 G HA3 -0.187 3.775 3.960 0.002 0.000 0.686 340 G C 0.413 175.034 174.900 -0.466 0.000 1.277 340 G CA -0.414 44.430 45.100 -0.426 0.000 0.799 340 G HN -0.163 nan 8.290 nan 0.000 0.613 341 M N 1.017 120.447 119.600 -0.284 0.000 2.296 341 M HA -0.016 4.466 4.480 0.002 0.000 0.265 341 M C 2.905 179.081 176.300 -0.206 0.000 1.064 341 M CA 2.221 57.470 55.300 -0.084 0.000 1.109 341 M CB -1.678 30.935 32.600 0.022 0.000 1.396 341 M HN 1.299 nan 8.290 nan 0.000 0.430 342 A N -1.025 121.487 122.820 -0.513 0.000 2.076 342 A HA -0.224 4.098 4.320 0.002 0.000 0.220 342 A C 1.978 179.407 177.584 -0.260 0.000 1.160 342 A CA 1.960 53.753 52.037 -0.407 0.000 0.653 342 A CB -1.132 17.761 19.000 -0.179 0.000 0.801 342 A HN 0.580 nan 8.150 nan 0.000 0.455 343 H N -2.382 116.345 119.070 -0.571 0.000 2.457 343 H HA -0.114 4.443 4.556 0.003 0.000 0.294 343 H C 1.424 176.146 175.328 -1.009 0.000 1.064 343 H CA 1.993 57.505 56.048 -0.892 0.000 1.330 343 H CB -0.018 28.892 29.762 -1.420 0.000 1.395 343 H HN 0.679 nan 8.280 nan 0.000 0.541 344 W N -1.443 119.520 121.300 -0.562 0.000 2.873 344 W HA 0.230 4.891 4.660 0.002 0.000 0.282 344 W C -0.620 175.382 176.519 -0.863 0.000 1.118 344 W CA -0.196 56.588 57.345 -0.935 0.000 1.480 344 W CB 0.226 28.755 29.460 -1.551 0.000 0.954 344 W HN -0.048 nan 8.180 nan 0.000 0.591 345 F N 1.508 121.466 119.950 0.014 0.000 2.467 345 F HA 0.433 4.961 4.527 0.002 0.000 0.336 345 F C -2.115 173.837 175.800 0.253 0.000 1.123 345 F CA -2.723 55.371 58.000 0.156 0.000 0.964 345 F CB 0.814 39.981 39.000 0.277 0.000 1.136 345 F HN -0.451 nan 8.300 nan 0.000 0.447 346 P HA 0.168 nan 4.420 nan 0.000 0.269 346 P C -0.805 176.784 177.300 0.481 0.000 1.209 346 P CA -0.275 63.046 63.100 0.369 0.000 0.776 346 P CB 0.639 32.484 31.700 0.242 0.000 0.876 347 A N 3.603 126.672 122.820 0.415 0.000 2.401 347 A HA 0.337 4.658 4.320 0.002 0.000 0.259 347 A C 0.280 177.909 177.584 0.075 0.000 1.103 347 A CA -0.190 51.912 52.037 0.109 0.000 0.789 347 A CB -0.018 18.950 19.000 -0.054 0.000 1.035 347 A HN 0.377 nan 8.150 nan 0.000 0.491 348 K N 1.205 121.631 120.400 0.044 0.000 2.118 348 K HA 0.654 4.976 4.320 0.002 0.000 0.254 348 K C -0.491 176.077 176.600 -0.053 0.000 0.961 348 K CA -0.469 55.835 56.287 0.028 0.000 0.876 348 K CB 1.711 34.260 32.500 0.081 0.000 1.077 348 K HN 0.544 nan 8.250 nan 0.000 0.440 349 S N -0.336 115.318 115.700 -0.077 0.000 2.541 349 S HA 0.234 4.706 4.470 0.002 0.000 0.280 349 S C -0.097 174.446 174.600 -0.096 0.000 1.112 349 S CA -0.498 57.626 58.200 -0.127 0.000 0.925 349 S CB 1.720 64.789 63.200 -0.219 0.000 1.067 349 S HN 0.620 nan 8.310 nan 0.000 0.479 350 T N 2.579 117.081 114.554 -0.087 0.000 3.134 350 T HA 0.374 4.726 4.350 0.002 0.000 0.260 350 T C 0.597 175.224 174.700 -0.122 0.000 1.027 350 T CA 0.357 62.416 62.100 -0.067 0.000 0.913 350 T CB -0.560 68.298 68.868 -0.015 0.000 1.046 350 T HN 0.753 nan 8.240 nan 0.000 0.553 351 A N 1.657 124.289 122.820 -0.313 0.000 3.051 351 A HA 0.362 4.684 4.320 0.002 0.000 0.257 351 A C 1.449 178.792 177.584 -0.401 0.000 1.785 351 A CA 0.128 51.759 52.037 -0.676 0.000 1.420 351 A CB -1.094 17.018 19.000 -1.481 0.000 1.063 351 A HN 0.554 nan 8.150 nan 0.000 0.630 352 T N -3.352 111.088 114.554 -0.190 0.000 3.132 352 T HA 0.427 4.778 4.350 0.002 0.000 0.274 352 T C 0.213 174.875 174.700 -0.063 0.000 1.011 352 T CA 0.262 62.292 62.100 -0.118 0.000 0.899 352 T CB -0.023 68.799 68.868 -0.077 0.000 1.089 352 T HN 0.414 nan 8.240 nan 0.000 0.543 353 S N 0.589 116.266 115.700 -0.038 0.000 2.572 353 S HA 0.599 5.070 4.470 0.002 0.000 0.274 353 S C -0.934 173.692 174.600 0.043 0.000 1.150 353 S CA -0.494 57.711 58.200 0.008 0.000 0.944 353 S CB 1.650 64.866 63.200 0.026 0.000 1.071 353 S HN 0.214 nan 8.310 nan 0.000 0.479 354 V N 6.497 126.430 119.914 0.032 0.000 2.461 354 V HA 0.458 4.579 4.120 0.002 0.000 0.275 354 V C -1.796 174.324 176.094 0.044 0.000 1.047 354 V CA -1.302 61.025 62.300 0.044 0.000 0.955 354 V CB 0.872 32.709 31.823 0.023 0.000 0.988 354 V HN 0.795 nan 8.190 nan 0.000 0.471 355 P HA 0.333 nan 4.420 nan 0.000 0.285 355 P C -1.053 176.301 177.300 0.091 0.000 1.259 355 P CA -0.380 62.752 63.100 0.053 0.000 0.794 355 P CB 0.574 32.293 31.700 0.032 0.000 0.940 356 F N 3.969 123.871 119.950 -0.080 0.000 2.385 356 F HA 0.469 4.997 4.527 0.002 0.000 0.360 356 F C -1.065 174.636 175.800 -0.165 0.000 1.122 356 F CA -0.785 57.135 58.000 -0.133 0.000 1.090 356 F CB 0.954 39.840 39.000 -0.190 0.000 1.150 356 F HN 0.045 nan 8.300 nan 0.000 0.472 357 V N 5.310 124.707 119.914 -0.861 0.000 2.638 357 V HA 0.575 4.696 4.120 0.002 0.000 0.306 357 V C -0.387 175.116 176.094 -0.986 0.000 1.052 357 V CA -0.580 61.254 62.300 -0.776 0.000 0.885 357 V CB 1.861 33.467 31.823 -0.362 0.000 0.999 357 V HN 0.842 nan 8.190 nan 0.000 0.424 358 T N 1.950 115.901 114.554 -1.006 0.000 2.909 358 T HA 0.596 4.947 4.350 0.002 0.000 0.299 358 T C -0.430 173.750 174.700 -0.866 0.000 1.073 358 T CA -0.266 61.333 62.100 -0.834 0.000 0.999 358 T CB 1.291 69.639 68.868 -0.866 0.000 1.098 358 T HN 0.811 nan 8.240 nan 0.000 0.477 359 H N 2.517 121.319 119.070 -0.447 0.000 2.785 359 H HA 0.381 4.938 4.556 0.002 0.000 0.268 359 H C -0.207 175.210 175.328 0.149 0.000 1.153 359 H CA -0.365 55.584 56.048 -0.165 0.000 1.111 359 H CB -0.125 29.476 29.762 -0.269 0.000 1.633 359 H HN 0.643 nan 8.280 nan 0.000 0.576 360 F N 0.071 120.140 119.950 0.198 0.000 3.090 360 F HA -0.294 4.235 4.527 0.003 0.000 0.282 360 F C 0.429 176.371 175.800 0.236 0.000 0.923 360 F CA 0.142 58.332 58.000 0.316 0.000 0.977 360 F CB -1.579 37.662 39.000 0.403 0.000 0.954 360 F HN 0.342 nan 8.300 nan 0.000 0.695 361 N N 1.311 120.169 118.700 0.265 0.000 2.420 361 N HA 0.106 4.848 4.740 0.002 0.000 0.262 361 N C 1.226 176.850 175.510 0.191 0.000 1.144 361 N CA 0.858 54.052 53.050 0.240 0.000 0.952 361 N CB 1.163 39.793 38.487 0.238 0.000 1.081 361 N HN 0.331 nan 8.380 nan 0.000 0.480 362 T N 0.492 115.145 114.554 0.165 0.000 3.113 362 T HA 0.197 4.548 4.350 0.002 0.000 0.256 362 T C 1.208 176.018 174.700 0.185 0.000 1.131 362 T CA 0.549 62.714 62.100 0.108 0.000 1.074 362 T CB 0.003 68.939 68.868 0.114 0.000 0.944 362 T HN 0.634 nan 8.240 nan 0.000 0.516 363 G N 0.708 109.632 108.800 0.206 0.000 2.179 363 G HA2 -0.099 3.863 3.960 0.002 0.000 0.220 363 G HA3 -0.099 3.863 3.960 0.002 0.000 0.220 363 G C 0.184 175.021 174.900 -0.104 0.000 0.990 363 G CA 0.243 45.453 45.100 0.183 0.000 0.646 363 G HN 1.575 nan 8.290 nan 0.000 0.517 364 S N -1.532 113.941 115.700 -0.379 0.000 2.615 364 S HA 0.949 5.420 4.470 0.002 0.000 0.269 364 S C -0.321 173.804 174.600 -0.791 0.000 1.161 364 S CA 0.334 57.955 58.200 -0.967 0.000 0.817 364 S CB 1.943 64.931 63.200 -0.353 0.000 1.131 364 S HN 2.060 nan 8.310 nan 0.000 0.467 365 G N -0.861 107.286 108.800 -1.087 0.000 2.623 365 G HA2 0.709 4.670 3.960 0.002 0.000 0.290 365 G HA3 0.709 4.670 3.960 0.002 0.000 0.290 365 G C 0.111 174.473 174.900 -0.897 0.000 1.437 365 G CA -0.182 44.548 45.100 -0.616 0.000 0.798 365 G HN 1.444 nan 8.290 nan 0.000 0.488 366 A N -0.809 121.453 122.820 -0.929 0.000 2.218 366 A HA 0.512 4.833 4.320 0.002 0.000 0.209 366 A C 0.840 178.379 177.584 -0.075 0.000 1.168 366 A CA 1.533 53.214 52.037 -0.594 0.000 0.804 366 A CB -0.011 18.647 19.000 -0.570 0.000 0.834 366 A HN 0.920 nan 8.150 nan 0.000 0.482 367 Q N -1.585 118.297 119.800 0.136 0.000 2.702 367 Q HA 0.412 4.754 4.340 0.002 0.000 0.289 367 Q C -2.405 173.865 176.000 0.451 0.000 0.923 367 Q CA -0.577 55.381 55.803 0.259 0.000 0.787 367 Q CB 0.728 29.543 28.738 0.129 0.000 1.476 367 Q HN 0.136 nan 8.270 nan 0.000 0.402 368 F N 0.953 120.991 119.950 0.148 0.000 2.518 368 F HA 0.622 5.150 4.527 0.002 0.000 0.323 368 F C -0.854 174.935 175.800 -0.018 0.000 1.129 368 F CA -0.183 57.814 58.000 -0.006 0.000 0.920 368 F CB 2.223 41.013 39.000 -0.350 0.000 1.160 368 F HN 0.446 nan 8.300 nan 0.000 0.440 369 S N 3.364 119.087 115.700 0.039 0.000 2.537 369 S HA 0.891 5.362 4.470 0.002 0.000 0.301 369 S C -0.900 173.722 174.600 0.037 0.000 1.092 369 S CA -0.637 57.587 58.200 0.040 0.000 1.048 369 S CB 1.611 64.779 63.200 -0.053 0.000 1.053 369 S HN 0.789 nan 8.310 nan 0.000 0.501 370 A N 1.932 124.751 122.820 -0.002 0.000 2.335 370 A HA 0.675 4.997 4.320 0.002 0.000 0.304 370 A C 0.078 177.476 177.584 -0.311 0.000 1.118 370 A CA -0.620 51.361 52.037 -0.094 0.000 0.757 370 A CB 0.092 19.132 19.000 0.066 0.000 1.188 370 A HN 0.935 nan 8.150 nan 0.000 0.460 371 E N 1.352 121.147 120.200 -0.675 0.000 2.440 371 E HA -0.281 4.071 4.350 0.002 0.000 0.246 371 E C 1.024 177.186 176.600 -0.730 0.000 1.165 371 E CA 1.199 56.987 56.400 -1.019 0.000 0.726 371 E CB -1.495 27.959 29.700 -0.410 0.000 1.271 371 E HN 2.253 nan 8.360 nan 0.000 0.397 372 G N -0.086 108.281 108.800 -0.722 0.000 2.159 372 G HA2 -0.350 3.612 3.960 0.002 0.000 0.256 372 G HA3 -0.350 3.612 3.960 0.002 0.000 0.256 372 G C 0.082 175.030 174.900 0.080 0.000 0.977 372 G CA 0.729 45.696 45.100 -0.222 0.000 0.652 372 G HN 0.219 nan 8.290 nan 0.000 0.531 373 K N 0.780 121.167 120.400 -0.022 0.000 2.292 373 K HA 0.460 4.781 4.320 0.002 0.000 0.257 373 K C -0.045 176.579 176.600 0.041 0.000 0.940 373 K CA -0.537 55.771 56.287 0.035 0.000 0.811 373 K CB 1.335 33.841 32.500 0.011 0.000 1.120 373 K HN 0.070 nan 8.250 nan 0.000 0.428 374 T N 2.043 116.637 114.554 0.066 0.000 2.829 374 T HA 0.004 4.356 4.350 0.002 0.000 0.293 374 T C 1.290 176.043 174.700 0.088 0.000 0.970 374 T CA -0.109 62.042 62.100 0.085 0.000 1.168 374 T CB 0.182 69.095 68.868 0.075 0.000 0.911 374 T HN 0.483 nan 8.240 nan 0.000 0.535 375 V N 0.797 120.787 119.914 0.127 0.000 3.643 375 V HA 0.490 4.611 4.120 0.002 0.000 0.280 375 V C 0.627 176.778 176.094 0.096 0.000 1.351 375 V CA -0.194 62.189 62.300 0.138 0.000 1.073 375 V CB 0.400 32.366 31.823 0.240 0.000 0.863 375 V HN 0.675 nan 8.190 nan 0.000 0.436 376 S N -0.069 115.691 115.700 0.100 0.000 2.566 376 S HA 0.451 4.922 4.470 0.002 0.000 0.273 376 S C -0.109 174.562 174.600 0.119 0.000 1.157 376 S CA -0.383 57.865 58.200 0.079 0.000 0.938 376 S CB 2.014 65.224 63.200 0.017 0.000 1.087 376 S HN 0.259 nan 8.310 nan 0.000 0.474 377 E N 1.942 122.199 120.200 0.094 0.000 2.465 377 E HA 0.154 4.505 4.350 0.002 0.000 0.191 377 E C -0.104 176.559 176.600 0.106 0.000 1.053 377 E CA 0.190 56.644 56.400 0.091 0.000 0.869 377 E CB 0.331 30.066 29.700 0.057 0.000 0.977 377 E HN 0.575 nan 8.360 nan 0.000 0.483 378 Q N 0.652 120.534 119.800 0.136 0.000 2.259 378 Q HA 0.190 4.532 4.340 0.002 0.000 0.246 378 Q C 0.108 176.247 176.000 0.232 0.000 0.920 378 Q CA -0.103 55.791 55.803 0.152 0.000 0.895 378 Q CB 1.035 29.856 28.738 0.138 0.000 1.220 378 Q HN 0.128 nan 8.270 nan 0.000 0.439 379 E N 2.493 122.796 120.200 0.172 0.000 2.415 379 E HA 0.090 4.441 4.350 0.002 0.000 0.262 379 E C -0.427 176.354 176.600 0.302 0.000 1.038 379 E CA 0.268 56.766 56.400 0.162 0.000 0.921 379 E CB 0.550 30.332 29.700 0.138 0.000 0.950 379 E HN 0.479 nan 8.360 nan 0.000 0.438 380 W N 1.725 123.110 121.300 0.142 0.000 3.363 380 W HA 0.380 5.042 4.660 0.003 0.000 0.306 380 W C -1.711 174.920 176.519 0.187 0.000 1.253 380 W CA -1.067 56.369 57.345 0.152 0.000 1.195 380 W CB 0.260 29.824 29.460 0.174 0.000 1.366 380 W HN 0.562 nan 8.180 nan 0.000 0.551 381 N N 1.629 120.462 118.700 0.221 0.000 2.225 381 N HA 0.538 5.279 4.740 0.002 0.000 0.298 381 N C -1.715 174.032 175.510 0.396 0.000 1.076 381 N CA -0.666 52.434 53.050 0.083 0.000 0.792 381 N CB 2.071 40.534 38.487 -0.040 0.000 1.498 381 N HN 0.406 nan 8.380 nan 0.000 0.474 382 N N 0.928 119.911 118.700 0.472 0.000 2.932 382 N HA 0.206 4.948 4.740 0.002 0.000 0.242 382 N C -0.689 175.018 175.510 0.327 0.000 1.351 382 N CA -0.341 52.940 53.050 0.386 0.000 0.785 382 N CB 0.925 39.655 38.487 0.405 0.000 1.501 382 N HN 0.701 nan 8.380 nan 0.000 0.584 383 R N 0.290 120.909 120.500 0.198 0.000 2.328 383 R HA 0.089 4.431 4.340 0.002 0.000 0.207 383 R C 1.148 177.538 176.300 0.150 0.000 1.056 383 R CA 0.727 56.934 56.100 0.180 0.000 1.016 383 R CB 0.169 30.562 30.300 0.154 0.000 0.872 383 R HN 0.323 nan 8.270 nan 0.000 0.471 384 S N 0.667 116.445 115.700 0.131 0.000 2.447 384 S HA 0.013 4.485 4.470 0.002 0.000 0.233 384 S C 1.496 176.162 174.600 0.110 0.000 1.006 384 S CA 0.756 59.008 58.200 0.086 0.000 0.957 384 S CB 0.080 63.325 63.200 0.075 0.000 0.773 384 S HN 0.300 nan 8.310 nan 0.000 0.507 385 L N 0.698 122.036 121.223 0.193 0.000 2.567 385 L HA 0.198 4.539 4.340 0.002 0.000 0.225 385 L C 1.117 178.164 176.870 0.295 0.000 1.119 385 L CA 0.009 54.999 54.840 0.250 0.000 0.871 385 L CB -0.247 41.950 42.059 0.232 0.000 1.036 385 L HN 0.284 nan 8.230 nan 0.000 0.459 386 Q N 1.620 121.572 119.800 0.253 0.000 2.286 386 Q HA -0.027 4.314 4.340 0.002 0.000 0.290 386 Q C -0.601 175.510 176.000 0.185 0.000 1.049 386 Q CA 0.138 56.073 55.803 0.220 0.000 0.923 386 Q CB 0.754 29.618 28.738 0.209 0.000 1.183 386 Q HN 0.161 nan 8.270 nan 0.000 0.383 387 D N 1.953 122.451 120.400 0.163 0.000 2.387 387 D HA 0.151 4.792 4.640 0.002 0.000 0.251 387 D C -0.545 175.817 176.300 0.103 0.000 1.141 387 D CA -0.381 53.685 54.000 0.111 0.000 0.987 387 D CB 1.033 41.849 40.800 0.027 0.000 1.116 387 D HN 0.311 nan 8.370 nan 0.000 0.491 388 V N 2.097 122.069 119.914 0.097 0.000 2.421 388 V HA 0.050 4.171 4.120 0.002 0.000 0.271 388 V C 0.617 176.872 176.094 0.268 0.000 1.031 388 V CA 0.069 62.474 62.300 0.175 0.000 1.032 388 V CB -0.511 31.477 31.823 0.274 0.000 1.009 388 V HN 0.202 nan 8.190 nan 0.000 0.477 389 L N 6.910 128.255 121.223 0.204 0.000 2.416 389 L HA 0.473 4.815 4.340 0.002 0.000 0.262 389 L C -2.139 174.680 176.870 -0.085 0.000 1.093 389 L CA -2.134 52.833 54.840 0.212 0.000 0.801 389 L CB 0.728 42.900 42.059 0.188 0.000 1.191 389 L HN 0.351 nan 8.230 nan 0.000 0.459 390 P HA -0.029 nan 4.420 nan 0.000 0.262 390 P C 0.391 177.088 177.300 -1.005 0.000 1.182 390 P CA 0.306 62.820 63.100 -0.978 0.000 0.761 390 P CB 0.454 31.853 31.700 -0.502 0.000 0.795 391 T N 1.346 115.190 114.554 -1.184 0.000 2.759 391 T HA -0.108 4.244 4.350 0.002 0.000 0.269 391 T C 0.245 174.269 174.700 -1.125 0.000 1.042 391 T CA 1.231 62.535 62.100 -1.327 0.000 1.140 391 T CB -0.183 67.711 68.868 -1.622 0.000 0.864 391 T HN 0.428 nan 8.240 nan 0.000 0.455 392 W N 2.083 123.105 121.300 -0.464 0.000 2.471 392 W HA 0.510 5.171 4.660 0.002 0.000 0.318 392 W C -0.319 175.921 176.519 -0.465 0.000 1.034 392 W CA -1.043 56.129 57.345 -0.289 0.000 1.224 392 W CB 0.538 29.907 29.460 -0.152 0.000 1.335 392 W HN -0.143 nan 8.180 nan 0.000 0.452 393 R N 2.995 123.339 120.500 -0.260 0.000 2.443 393 R HA 0.320 4.662 4.340 0.002 0.000 0.287 393 R C -1.326 174.803 176.300 -0.285 0.000 1.425 393 R CA -0.347 55.180 56.100 -0.955 0.000 1.300 393 R CB 0.775 30.480 30.300 -0.992 0.000 1.129 393 R HN 0.404 nan 8.270 nan 0.000 0.577 394 W N 2.266 123.654 121.300 0.147 0.000 3.032 394 W HA 0.544 5.205 4.660 0.002 0.000 0.335 394 W C -0.100 176.419 176.519 0.000 0.000 1.154 394 W CA -0.654 56.728 57.345 0.062 0.000 1.204 394 W CB 1.564 31.026 29.460 0.003 0.000 1.416 394 W HN 0.171 nan 8.180 nan 0.000 0.521 395 I N 3.031 123.700 120.570 0.165 0.000 2.390 395 I HA 0.287 4.459 4.170 0.002 0.000 0.283 395 I C -0.362 175.615 176.117 -0.234 0.000 1.016 395 I CA -0.679 60.567 61.300 -0.090 0.000 1.151 395 I CB 0.894 38.748 38.000 -0.243 0.000 1.293 395 I HN 0.377 nan 8.210 nan 0.000 0.458 396 Q N 5.223 124.866 119.800 -0.261 0.000 2.399 396 Q HA 0.591 4.932 4.340 0.002 0.000 0.276 396 Q C -1.232 174.499 176.000 -0.449 0.000 1.098 396 Q CA -1.022 54.618 55.803 -0.270 0.000 0.827 396 Q CB 2.883 31.632 28.738 0.018 0.000 1.386 396 Q HN 0.472 nan 8.270 nan 0.000 0.443 397 H N -0.077 119.007 119.070 0.022 0.000 2.782 397 H HA 0.555 5.113 4.556 0.003 0.000 0.347 397 H C 0.119 175.460 175.328 0.022 0.000 1.038 397 H CA -0.011 56.038 56.048 0.002 0.000 1.255 397 H CB 1.737 31.478 29.762 -0.035 0.000 1.623 397 H HN 0.917 nan 8.280 nan 0.000 0.525 398 G N 1.079 109.953 108.800 0.124 0.000 2.758 398 G HA2 0.304 4.266 3.960 0.002 0.000 0.686 398 G HA3 0.304 4.266 3.960 0.002 0.000 0.686 398 G C 0.270 175.180 174.900 0.016 0.000 1.389 398 G CA -0.075 45.060 45.100 0.058 0.000 0.845 398 G HN 1.402 nan 8.290 nan 0.000 0.572 399 G N -0.068 108.713 108.800 -0.032 0.000 2.750 399 G HA2 0.297 4.258 3.960 0.002 0.000 0.228 399 G HA3 0.297 4.258 3.960 0.002 0.000 0.228 399 G C -0.188 174.662 174.900 -0.082 0.000 1.367 399 G CA 1.019 46.066 45.100 -0.089 0.000 0.871 399 G HN 2.200 nan 8.290 nan 0.000 0.560 400 D N -0.086 120.239 120.400 -0.125 0.000 2.502 400 D HA 0.556 5.198 4.640 0.002 0.000 0.301 400 D C 0.291 176.483 176.300 -0.179 0.000 1.202 400 D CA -0.288 53.641 54.000 -0.118 0.000 0.878 400 D CB -0.312 40.424 40.800 -0.105 0.000 1.062 400 D HN 0.579 nan 8.370 nan 0.000 0.499 401 L N 0.616 121.734 121.223 -0.175 0.000 2.319 401 L HA 0.633 4.975 4.340 0.002 0.000 0.267 401 L C 0.108 176.875 176.870 -0.173 0.000 1.011 401 L CA -1.079 53.603 54.840 -0.264 0.000 0.818 401 L CB 2.243 44.057 42.059 -0.409 0.000 1.316 401 L HN 0.102 nan 8.230 nan 0.000 0.432 402 E N 0.674 120.707 120.200 -0.278 0.000 2.238 402 E HA 0.730 5.081 4.350 0.002 0.000 0.267 402 E C -1.561 174.982 176.600 -0.095 0.000 0.887 402 E CA -0.813 55.474 56.400 -0.188 0.000 0.769 402 E CB 2.173 31.725 29.700 -0.247 0.000 1.187 402 E HN 0.659 nan 8.360 nan 0.000 0.416 403 A N 3.020 125.652 122.820 -0.314 0.000 2.318 403 A HA 0.668 4.989 4.320 0.002 0.000 0.324 403 A C -0.546 176.394 177.584 -1.074 0.000 1.170 403 A CA -0.355 51.219 52.037 -0.773 0.000 0.810 403 A CB 1.849 20.089 19.000 -1.267 0.000 1.198 403 A HN 0.520 nan 8.150 nan 0.000 0.484 404 T N 0.978 115.081 114.554 -0.752 0.000 2.769 404 T HA 0.602 4.953 4.350 0.002 0.000 0.306 404 T C -1.409 173.040 174.700 -0.418 0.000 1.400 404 T CA -0.412 61.461 62.100 -0.379 0.000 1.007 404 T CB 0.382 69.246 68.868 -0.006 0.000 1.392 404 T HN 0.353 nan 8.240 nan 0.000 0.500 405 F N 2.170 122.086 119.950 -0.058 0.000 2.399 405 F HA 0.576 5.104 4.527 0.001 0.000 0.342 405 F C 1.104 176.522 175.800 -0.637 0.000 1.106 405 F CA -0.110 57.667 58.000 -0.371 0.000 1.196 405 F CB 1.442 40.137 39.000 -0.508 0.000 1.163 405 F HN 0.369 nan 8.300 nan 0.000 0.547 406 S N 3.170 118.642 115.700 -0.381 0.000 2.482 406 S HA 0.366 4.837 4.470 0.002 0.000 0.303 406 S C -0.264 174.096 174.600 -0.399 0.000 1.091 406 S CA -0.646 57.414 58.200 -0.233 0.000 1.057 406 S CB 0.641 63.923 63.200 0.136 0.000 1.031 406 S HN 0.690 nan 8.310 nan 0.000 0.485 407 W N 2.697 124.099 121.300 0.171 0.000 3.102 407 W HA 0.287 4.947 4.660 0.001 0.000 0.401 407 W C 0.790 177.322 176.519 0.021 0.000 1.070 407 W CA -0.323 57.076 57.345 0.091 0.000 1.921 407 W CB 0.249 29.763 29.460 0.089 0.000 1.118 407 W HN 0.719 nan 8.180 nan 0.000 0.647 408 E N 0.515 120.808 120.200 0.154 0.000 2.166 408 E HA 0.010 4.362 4.350 0.002 0.000 0.192 408 E C 0.506 177.091 176.600 -0.025 0.000 0.967 408 E CA 0.994 57.424 56.400 0.049 0.000 0.840 408 E CB 0.500 30.205 29.700 0.008 0.000 0.795 408 E HN 0.167 nan 8.360 nan 0.000 0.470 409 E N 0.025 120.193 120.200 -0.053 0.000 2.238 409 E HA 0.680 5.031 4.350 0.002 0.000 0.267 409 E C -0.904 175.833 176.600 0.227 0.000 0.887 409 E CA -0.781 55.623 56.400 0.008 0.000 0.769 409 E CB 2.495 31.976 29.700 -0.366 0.000 1.187 409 E HN 0.006 nan 8.360 nan 0.000 0.416 410 A N 1.928 124.951 122.820 0.338 0.000 2.566 410 A HA 0.479 4.801 4.320 0.002 0.000 0.297 410 A C -0.929 176.632 177.584 -0.039 0.000 1.059 410 A CA -0.686 51.464 52.037 0.188 0.000 0.691 410 A CB 0.699 19.745 19.000 0.076 0.000 1.282 410 A HN 0.654 nan 8.150 nan 0.000 0.401 411 F N 0.756 120.384 119.950 -0.538 0.000 2.243 411 F HA 0.312 4.840 4.527 0.002 0.000 0.287 411 F C 0.430 176.021 175.800 -0.347 0.000 1.067 411 F CA 0.930 58.436 58.000 -0.823 0.000 1.304 411 F CB 0.460 38.864 39.000 -0.994 0.000 1.087 411 F HN 0.484 nan 8.300 nan 0.000 0.513 412 E N 0.726 120.813 120.200 -0.188 0.000 2.244 412 E HA 0.469 4.820 4.350 0.002 0.000 0.260 412 E C 0.134 176.560 176.600 -0.291 0.000 0.884 412 E CA 0.318 56.565 56.400 -0.257 0.000 0.777 412 E CB 1.121 30.607 29.700 -0.356 0.000 1.197 412 E HN 0.504 nan 8.360 nan 0.000 0.416 413 G N 2.345 110.719 108.800 -0.711 0.000 2.464 413 G HA2 -0.200 3.762 3.960 0.002 0.000 0.216 413 G HA3 -0.200 3.762 3.960 0.002 0.000 0.216 413 G C 0.478 175.012 174.900 -0.611 0.000 1.186 413 G CA -0.176 44.186 45.100 -1.229 0.000 1.010 413 G HN 0.596 nan 8.290 nan 0.000 0.585 414 G N -0.275 108.574 108.800 0.082 0.000 3.228 414 G HA2 0.653 4.615 3.960 0.002 0.000 0.245 414 G HA3 0.653 4.615 3.960 0.002 0.000 0.245 414 G C 0.460 175.521 174.900 0.269 0.000 1.051 414 G CA 1.685 46.988 45.100 0.339 0.000 0.809 414 G HN 2.011 nan 8.290 nan 0.000 0.531 415 S N -0.572 115.235 115.700 0.177 0.000 2.607 415 S HA 0.811 5.283 4.470 0.002 0.000 0.273 415 S C -0.681 174.021 174.600 0.170 0.000 1.148 415 S CA -0.085 58.148 58.200 0.056 0.000 0.833 415 S CB 2.049 65.167 63.200 -0.137 0.000 1.130 415 S HN 0.787 nan 8.310 nan 0.000 0.470 416 S N 0.200 115.995 115.700 0.158 0.000 2.651 416 S HA 0.744 5.216 4.470 0.002 0.000 0.279 416 S C -1.363 173.301 174.600 0.107 0.000 1.148 416 S CA -0.934 57.420 58.200 0.257 0.000 0.837 416 S CB 1.120 64.555 63.200 0.391 0.000 1.138 416 S HN 1.219 nan 8.310 nan 0.000 0.478 417 L N 1.841 122.957 121.223 -0.179 0.000 2.278 417 L HA 0.486 4.827 4.340 0.002 0.000 0.287 417 L C 0.027 176.723 176.870 -0.290 0.000 1.072 417 L CA 0.119 54.686 54.840 -0.455 0.000 0.819 417 L CB 0.745 42.228 42.059 -0.959 0.000 1.176 417 L HN 0.875 nan 8.230 nan 0.000 0.435 418 Q N 4.318 123.938 119.800 -0.300 0.000 2.278 418 Q HA 0.240 4.581 4.340 0.002 0.000 0.257 418 Q C -1.892 174.011 176.000 -0.161 0.000 0.928 418 Q CA -0.590 55.029 55.803 -0.306 0.000 0.932 418 Q CB 0.944 29.494 28.738 -0.315 0.000 1.221 418 Q HN 0.744 nan 8.270 nan 0.000 0.434 419 W N 5.993 127.120 121.300 -0.288 0.000 2.463 419 W HA 0.319 4.981 4.660 0.002 0.000 0.316 419 W C -1.589 174.922 176.519 -0.013 0.000 1.004 419 W CA -0.460 56.789 57.345 -0.160 0.000 1.309 419 W CB 0.380 29.745 29.460 -0.157 0.000 1.288 419 W HN 0.799 nan 8.180 nan 0.000 0.423 420 H N 3.177 122.115 119.070 -0.219 0.000 3.037 420 H HA 0.884 5.442 4.556 0.002 0.000 0.355 420 H C 0.118 175.298 175.328 -0.247 0.000 1.263 420 H CA -0.478 55.407 56.048 -0.273 0.000 1.129 420 H CB 1.769 31.391 29.762 -0.233 0.000 1.861 420 H HN 0.710 nan 8.280 nan 0.000 0.546 421 G N 0.276 108.879 108.800 -0.328 0.000 2.295 421 G HA2 0.181 4.142 3.960 0.002 0.000 0.155 421 G HA3 0.181 4.142 3.960 0.002 0.000 0.155 421 G C -1.412 173.332 174.900 -0.259 0.000 1.307 421 G CA -0.340 44.564 45.100 -0.326 0.000 1.140 421 G HN 0.761 nan 8.290 nan 0.000 0.470 422 S N -0.046 115.509 115.700 -0.242 0.000 2.451 422 S HA 0.716 5.188 4.470 0.002 0.000 0.301 422 S C -1.016 173.450 174.600 -0.223 0.000 1.116 422 S CA -0.290 57.781 58.200 -0.215 0.000 1.093 422 S CB 1.546 64.649 63.200 -0.161 0.000 1.017 422 S HN 1.055 nan 8.310 nan 0.000 0.482 423 L N 3.531 124.619 121.223 -0.225 0.000 2.504 423 L HA 0.649 4.991 4.340 0.002 0.000 0.265 423 L C -0.036 176.731 176.870 -0.171 0.000 0.975 423 L CA -0.264 54.453 54.840 -0.204 0.000 0.864 423 L CB 0.849 42.763 42.059 -0.243 0.000 1.212 423 L HN 0.744 nan 8.230 nan 0.000 0.416 424 A N 3.378 126.116 122.820 -0.137 0.000 2.466 424 A HA 0.236 4.557 4.320 0.002 0.000 0.238 424 A C 0.317 177.832 177.584 -0.115 0.000 1.074 424 A CA -0.147 51.822 52.037 -0.115 0.000 0.774 424 A CB 0.052 19.000 19.000 -0.088 0.000 1.015 424 A HN 0.761 nan 8.150 nan 0.000 0.498 425 E N 0.316 120.456 120.200 -0.100 0.000 2.480 425 E HA 0.283 4.635 4.350 0.002 0.000 0.258 425 E C 1.340 177.885 176.600 -0.093 0.000 0.984 425 E CA 1.148 57.492 56.400 -0.093 0.000 0.930 425 E CB -0.073 29.584 29.700 -0.071 0.000 0.936 425 E HN 1.416 nan 8.360 nan 0.000 0.466 426 G N 3.697 112.425 108.800 -0.120 0.000 2.234 426 G HA2 -0.354 3.608 3.960 0.002 0.000 0.260 426 G HA3 -0.354 3.608 3.960 0.002 0.000 0.260 426 G C 0.265 175.049 174.900 -0.193 0.000 0.987 426 G CA 0.421 45.441 45.100 -0.133 0.000 0.625 426 G HN 0.630 nan 8.290 nan 0.000 0.532 427 E N 1.027 121.126 120.200 -0.169 0.000 2.366 427 E HA 0.377 4.728 4.350 0.002 0.000 0.266 427 E C -0.178 176.272 176.600 -0.249 0.000 1.051 427 E CA -0.562 55.762 56.400 -0.127 0.000 0.884 427 E CB 0.248 29.896 29.700 -0.086 0.000 1.006 427 E HN 0.525 nan 8.360 nan 0.000 0.417 428 H N 0.823 119.855 119.070 -0.064 0.000 2.472 428 H HA 0.596 5.154 4.556 0.003 0.000 0.338 428 H C -0.765 174.520 175.328 -0.071 0.000 1.133 428 H CA -0.743 55.260 56.048 -0.076 0.000 1.216 428 H CB 1.850 31.561 29.762 -0.085 0.000 1.497 428 H HN 0.523 nan 8.280 nan 0.000 0.500 429 A N 2.523 125.366 122.820 0.038 0.000 2.475 429 A HA 0.534 4.856 4.320 0.002 0.000 0.301 429 A C -1.073 176.614 177.584 0.172 0.000 1.059 429 A CA -0.784 51.304 52.037 0.086 0.000 0.710 429 A CB 2.083 21.082 19.000 -0.001 0.000 1.288 429 A HN 0.646 nan 8.150 nan 0.000 0.408 430 Q N 0.075 119.962 119.800 0.144 0.000 2.397 430 Q HA 0.710 5.052 4.340 0.002 0.000 0.275 430 Q C -1.173 174.739 176.000 -0.147 0.000 1.090 430 Q CA -0.201 55.561 55.803 -0.068 0.000 0.809 430 Q CB 2.936 31.523 28.738 -0.251 0.000 1.362 430 Q HN 0.726 nan 8.270 nan 0.000 0.431 431 I N 0.843 121.146 120.570 -0.445 0.000 2.439 431 I HA 0.356 4.527 4.170 0.002 0.000 0.285 431 I C -1.089 174.790 176.117 -0.398 0.000 1.021 431 I CA -0.520 60.455 61.300 -0.543 0.000 1.091 431 I CB 1.204 38.559 38.000 -1.075 0.000 1.242 431 I HN 0.613 nan 8.210 nan 0.000 0.439 432 E N 7.056 127.061 120.200 -0.325 0.000 2.200 432 E HA 0.278 4.629 4.350 0.002 0.000 0.283 432 E C 0.062 176.759 176.600 0.162 0.000 1.015 432 E CA -0.233 56.022 56.400 -0.243 0.000 0.819 432 E CB 2.043 31.494 29.700 -0.415 0.000 1.081 432 E HN 0.675 nan 8.360 nan 0.000 0.397 433 L N 2.198 123.536 121.223 0.191 0.000 2.515 433 L HA 0.213 4.554 4.340 0.002 0.000 0.202 433 L C -0.134 176.511 176.870 -0.375 0.000 1.056 433 L CA 0.235 55.080 54.840 0.009 0.000 0.847 433 L CB 0.440 42.488 42.059 -0.018 0.000 1.131 433 L HN 0.515 nan 8.230 nan 0.000 0.484 434 Y N -0.009 120.214 120.300 -0.128 0.000 2.391 434 Y HA 0.422 4.973 4.550 0.002 0.000 0.341 434 Y C -0.135 175.451 175.900 -0.523 0.000 0.965 434 Y CA -0.882 56.930 58.100 -0.481 0.000 1.067 434 Y CB 1.754 40.046 38.460 -0.279 0.000 1.199 434 Y HN -0.053 nan 8.280 nan 0.000 0.450 435 Q N 2.550 121.908 119.800 -0.737 0.000 2.286 435 Q HA 0.500 4.842 4.340 0.002 0.000 0.257 435 Q C -0.414 175.457 176.000 -0.214 0.000 0.941 435 Q CA -0.173 55.471 55.803 -0.265 0.000 0.912 435 Q CB 0.909 29.510 28.738 -0.227 0.000 1.192 435 Q HN 0.768 nan 8.270 nan 0.000 0.410 436 T N 0.240 114.706 114.554 -0.145 0.000 2.865 436 T HA 0.592 4.943 4.350 0.002 0.000 0.294 436 T C -0.911 173.697 174.700 -0.152 0.000 1.119 436 T CA -0.977 60.985 62.100 -0.230 0.000 1.007 436 T CB 1.537 70.227 68.868 -0.298 0.000 1.225 436 T HN 0.604 nan 8.240 nan 0.000 0.515 437 E N 1.081 121.184 120.200 -0.163 0.000 2.923 437 E HA 0.428 4.779 4.350 0.002 0.000 0.266 437 E C -1.573 174.967 176.600 -0.101 0.000 1.157 437 E CA -0.455 55.882 56.400 -0.105 0.000 0.795 437 E CB 0.402 30.056 29.700 -0.076 0.000 1.454 437 E HN 0.605 nan 8.360 nan 0.000 0.386 438 L N 4.554 125.718 121.223 -0.098 0.000 2.345 438 L HA 0.488 4.829 4.340 0.002 0.000 0.274 438 L C -2.394 174.444 176.870 -0.052 0.000 0.999 438 L CA -2.183 52.611 54.840 -0.077 0.000 0.849 438 L CB 1.459 43.462 42.059 -0.092 0.000 1.220 438 L HN 0.260 nan 8.230 nan 0.000 0.422 439 P HA 0.191 nan 4.420 nan 0.000 0.271 439 P C -0.428 176.866 177.300 -0.010 0.000 1.233 439 P CA 0.118 63.208 63.100 -0.017 0.000 0.764 439 P CB 0.522 32.217 31.700 -0.008 0.000 0.825 440 I N 2.648 123.216 120.570 -0.003 0.000 2.371 440 I HA 0.246 4.417 4.170 0.002 0.000 0.290 440 I C 0.922 177.052 176.117 0.022 0.000 1.028 440 I CA 0.130 61.435 61.300 0.008 0.000 1.345 440 I CB 0.789 38.803 38.000 0.024 0.000 1.407 440 I HN 0.370 nan 8.210 nan 0.000 0.501 441 S N 3.695 119.406 115.700 0.018 0.000 2.671 441 S HA 0.524 4.995 4.470 0.002 0.000 0.299 441 S C -0.616 173.996 174.600 0.021 0.000 1.116 441 S CA -1.083 57.129 58.200 0.019 0.000 0.912 441 S CB 1.496 64.704 63.200 0.014 0.000 1.130 441 S HN 0.541 nan 8.310 nan 0.000 0.501 442 E N -0.079 120.131 120.200 0.017 0.000 2.413 442 E HA 0.422 4.774 4.350 0.002 0.000 0.263 442 E C 1.244 177.854 176.600 0.017 0.000 1.015 442 E CA 1.387 57.797 56.400 0.016 0.000 0.916 442 E CB 0.155 29.862 29.700 0.011 0.000 0.947 442 E HN 1.162 nan 8.360 nan 0.000 0.440 443 G N 2.574 111.386 108.800 0.020 0.000 2.195 443 G HA2 -0.269 3.692 3.960 0.002 0.000 0.246 443 G HA3 -0.269 3.692 3.960 0.002 0.000 0.246 443 G C 0.361 175.276 174.900 0.025 0.000 0.984 443 G CA 0.208 45.322 45.100 0.022 0.000 0.633 443 G HN 0.537 nan 8.290 nan 0.000 0.525 444 T N 1.691 116.259 114.554 0.023 0.000 2.832 444 T HA 0.604 4.955 4.350 0.002 0.000 0.296 444 T C 0.128 174.843 174.700 0.025 0.000 0.968 444 T CA 0.605 62.716 62.100 0.020 0.000 1.107 444 T CB 1.624 70.497 68.868 0.009 0.000 0.916 444 T HN 0.336 nan 8.240 nan 0.000 0.517 445 S N 2.155 117.874 115.700 0.032 0.000 2.548 445 S HA 0.540 5.011 4.470 0.002 0.000 0.286 445 S C -0.664 173.973 174.600 0.063 0.000 1.098 445 S CA -0.786 57.446 58.200 0.053 0.000 0.930 445 S CB 1.324 64.570 63.200 0.076 0.000 1.070 445 S HN 0.536 nan 8.310 nan 0.000 0.480 446 L N 3.005 124.287 121.223 0.098 0.000 2.276 446 L HA 0.516 4.858 4.340 0.002 0.000 0.286 446 L C 0.173 177.275 176.870 0.387 0.000 1.061 446 L CA -0.054 54.901 54.840 0.191 0.000 0.807 446 L CB 1.115 43.256 42.059 0.138 0.000 1.177 446 L HN 0.824 nan 8.230 nan 0.000 0.429 447 T N -0.206 114.576 114.554 0.380 0.000 2.893 447 T HA 0.730 5.082 4.350 0.002 0.000 0.291 447 T C -1.072 173.987 174.700 0.598 0.000 1.028 447 T CA -0.734 61.595 62.100 0.382 0.000 0.995 447 T CB 1.601 70.560 68.868 0.151 0.000 1.051 447 T HN 0.650 nan 8.240 nan 0.000 0.470 448 W N -0.163 121.286 121.300 0.249 0.000 3.213 448 W HA 0.696 5.357 4.660 0.002 0.000 0.318 448 W C -1.889 174.794 176.519 0.273 0.000 1.248 448 W CA -1.108 56.420 57.345 0.305 0.000 1.187 448 W CB 0.901 30.675 29.460 0.523 0.000 1.403 448 W HN 0.716 nan 8.180 nan 0.000 0.556 449 T N 3.456 118.190 114.554 0.300 0.000 2.928 449 T HA 0.660 5.011 4.350 0.002 0.000 0.296 449 T C -1.275 173.650 174.700 0.374 0.000 1.000 449 T CA -0.500 61.622 62.100 0.037 0.000 0.989 449 T CB 0.989 69.526 68.868 -0.553 0.000 1.005 449 T HN 0.662 nan 8.240 nan 0.000 0.442 450 F N -0.142 119.967 119.950 0.265 0.000 2.685 450 F HA 0.839 5.367 4.527 0.002 0.000 0.315 450 F C -1.377 174.485 175.800 0.103 0.000 1.126 450 F CA -1.358 56.840 58.000 0.330 0.000 0.950 450 F CB 1.562 40.697 39.000 0.225 0.000 1.360 450 F HN 0.235 nan 8.300 nan 0.000 0.469 451 K N 1.013 121.364 120.400 -0.083 0.000 2.316 451 K HA 0.611 4.933 4.320 0.002 0.000 0.251 451 K C -1.440 175.247 176.600 0.145 0.000 0.934 451 K CA -1.027 55.060 56.287 -0.333 0.000 0.802 451 K CB 2.108 34.149 32.500 -0.764 0.000 1.171 451 K HN 0.749 nan 8.250 nan 0.000 0.426 452 S N 1.940 117.678 115.700 0.064 0.000 2.659 452 S HA 0.156 4.628 4.470 0.002 0.000 0.312 452 S C 0.317 174.812 174.600 -0.175 0.000 1.114 452 S CA -0.607 57.585 58.200 -0.014 0.000 1.063 452 S CB 0.913 64.229 63.200 0.193 0.000 0.996 452 S HN 0.535 nan 8.310 nan 0.000 0.478 453 E N 2.654 122.682 120.200 -0.287 0.000 2.347 453 E HA -0.003 4.348 4.350 0.002 0.000 0.196 453 E C 0.356 176.598 176.600 -0.597 0.000 1.008 453 E CA 0.913 57.067 56.400 -0.409 0.000 0.852 453 E CB -0.030 29.399 29.700 -0.450 0.000 0.783 453 E HN 0.707 nan 8.360 nan 0.000 0.505 454 H N 0.098 119.047 119.070 -0.201 0.000 2.567 454 H HA 0.138 4.695 4.556 0.002 0.000 0.267 454 H C -0.287 174.971 175.328 -0.117 0.000 1.148 454 H CA -0.170 55.783 56.048 -0.159 0.000 1.031 454 H CB 0.724 30.372 29.762 -0.189 0.000 1.691 454 H HN 0.028 nan 8.280 nan 0.000 0.588 455 D N 0.342 120.726 120.400 -0.027 0.000 3.046 455 D HA -0.175 4.466 4.640 0.002 0.000 0.210 455 D C -0.187 176.177 176.300 0.107 0.000 1.124 455 D CA 0.688 54.711 54.000 0.038 0.000 0.986 455 D CB -1.439 39.378 40.800 0.029 0.000 1.118 455 D HN 0.463 nan 8.370 nan 0.000 0.416 456 N N 1.600 120.347 118.700 0.078 0.000 2.454 456 N HA 0.203 4.945 4.740 0.002 0.000 0.254 456 N C -0.053 175.707 175.510 0.417 0.000 1.228 456 N CA 0.204 53.366 53.050 0.187 0.000 0.900 456 N CB 0.572 39.159 38.487 0.167 0.000 1.089 456 N HN 0.105 nan 8.380 nan 0.000 0.449 457 D N 0.411 121.035 120.400 0.372 0.000 2.313 457 D HA 0.298 4.940 4.640 0.002 0.000 0.247 457 D C -1.125 175.286 176.300 0.186 0.000 1.094 457 D CA -0.400 53.865 54.000 0.441 0.000 0.925 457 D CB 0.646 41.673 40.800 0.379 0.000 1.188 457 D HN 0.250 nan 8.370 nan 0.000 0.430 458 L N 3.536 124.658 121.223 -0.169 0.000 2.294 458 L HA 0.412 4.753 4.340 0.002 0.000 0.283 458 L C -0.959 175.877 176.870 -0.056 0.000 1.015 458 L CA -0.612 53.897 54.840 -0.552 0.000 0.831 458 L CB 0.866 42.073 42.059 -1.420 0.000 1.217 458 L HN 0.282 nan 8.230 nan 0.000 0.420 459 N N 3.291 121.967 118.700 -0.040 0.000 2.515 459 N HA 0.314 5.055 4.740 0.002 0.000 0.279 459 N C -0.679 174.781 175.510 -0.084 0.000 1.164 459 N CA -0.414 52.652 53.050 0.028 0.000 0.982 459 N CB 2.126 40.643 38.487 0.050 0.000 1.170 459 N HN 0.394 nan 8.380 nan 0.000 0.474 460 V N -0.165 119.510 119.914 -0.399 0.000 2.716 460 V HA 0.742 4.863 4.120 0.002 0.000 0.304 460 V C 0.346 176.322 176.094 -0.196 0.000 1.053 460 V CA -0.366 61.567 62.300 -0.612 0.000 0.984 460 V CB 1.348 32.350 31.823 -1.368 0.000 1.021 460 V HN 0.733 nan 8.190 nan 0.000 0.467 461 G N 4.897 113.545 108.800 -0.253 0.000 2.513 461 G HA2 0.729 4.691 3.960 0.002 0.000 0.317 461 G HA3 0.729 4.691 3.960 0.002 0.000 0.317 461 G C -1.317 173.507 174.900 -0.127 0.000 1.277 461 G CA -0.551 44.278 45.100 -0.452 0.000 0.955 461 G HN 0.895 nan 8.290 nan 0.000 0.484 462 F N 0.108 119.896 119.950 -0.269 0.000 2.578 462 F HA 0.802 5.331 4.527 0.002 0.000 0.311 462 F C -0.509 175.069 175.800 -0.369 0.000 1.094 462 F CA -1.598 56.270 58.000 -0.220 0.000 0.923 462 F CB 1.996 40.830 39.000 -0.278 0.000 1.230 462 F HN 0.517 nan 8.300 nan 0.000 0.450 463 R N 3.489 123.743 120.500 -0.409 0.000 2.514 463 R HA 0.738 5.080 4.340 0.002 0.000 0.301 463 R C -1.644 174.469 176.300 -0.311 0.000 0.962 463 R CA -0.698 55.009 56.100 -0.655 0.000 0.882 463 R CB 1.444 31.043 30.300 -1.169 0.000 1.143 463 R HN 0.945 nan 8.270 nan 0.000 0.452 464 L N 2.287 123.350 121.223 -0.266 0.000 2.334 464 L HA 0.289 4.631 4.340 0.002 0.000 0.275 464 L C -0.112 176.677 176.870 -0.135 0.000 1.036 464 L CA -1.008 53.745 54.840 -0.146 0.000 0.807 464 L CB 1.525 43.524 42.059 -0.099 0.000 1.231 464 L HN 0.597 nan 8.230 nan 0.000 0.438 465 D N 2.208 122.555 120.400 -0.089 0.000 2.434 465 D HA 0.286 4.927 4.640 0.002 0.000 0.252 465 D C 0.556 176.820 176.300 -0.059 0.000 1.185 465 D CA 1.077 55.034 54.000 -0.072 0.000 0.886 465 D CB 0.684 41.456 40.800 -0.047 0.000 1.148 465 D HN 0.730 nan 8.370 nan 0.000 0.483 466 G N 3.309 112.068 108.800 -0.068 0.000 3.026 466 G HA2 -0.079 3.883 3.960 0.002 0.000 0.252 466 G HA3 -0.079 3.883 3.960 0.002 0.000 0.252 466 G C -0.322 174.523 174.900 -0.093 0.000 1.070 466 G CA -0.099 44.963 45.100 -0.063 0.000 1.183 466 G HN 0.542 nan 8.290 nan 0.000 0.571 470 F N 1.183 120.983 119.950 -0.249 0.000 2.379 470 F HA 0.485 5.014 4.527 0.003 0.000 0.332 470 F C 1.335 176.739 175.800 -0.660 0.000 1.096 470 F CA -0.519 57.173 58.000 -0.514 0.000 1.105 470 F CB 1.120 39.709 39.000 -0.685 0.000 1.189 470 F HN -0.147 nan 8.300 nan 0.000 0.515 471 R N 2.324 122.382 120.500 -0.738 0.000 2.229 471 R HA 0.352 4.693 4.340 0.002 0.000 0.328 471 R C -1.787 174.022 176.300 -0.818 0.000 1.009 471 R CA -0.647 55.011 56.100 -0.736 0.000 0.864 471 R CB 0.654 30.381 30.300 -0.954 0.000 1.085 471 R HN 0.507 nan 8.270 nan 0.000 0.453 472 Y N 2.406 122.574 120.300 -0.219 0.000 2.342 472 Y HA 0.388 4.939 4.550 0.002 0.000 0.338 472 Y C 0.338 176.191 175.900 -0.078 0.000 0.965 472 Y CA -0.838 57.179 58.100 -0.139 0.000 1.159 472 Y CB 1.682 40.090 38.460 -0.086 0.000 1.157 472 Y HN 0.343 nan 8.280 nan 0.000 0.486 473 V N -0.040 119.926 119.914 0.087 0.000 3.078 473 V HA 0.638 4.759 4.120 0.002 0.000 0.311 473 V C -0.573 175.573 176.094 0.087 0.000 1.138 473 V CA -1.203 61.160 62.300 0.104 0.000 1.007 473 V CB 2.159 34.083 31.823 0.168 0.000 1.045 473 V HN 0.679 nan 8.190 nan 0.000 0.432 474 E N 1.763 121.982 120.200 0.032 0.000 2.349 474 E HA 0.478 4.830 4.350 0.002 0.000 0.262 474 E C 0.542 177.075 176.600 -0.111 0.000 1.088 474 E CA -0.082 56.241 56.400 -0.129 0.000 0.899 474 E CB 1.397 30.966 29.700 -0.217 0.000 1.044 474 E HN 1.112 nan 8.360 nan 0.000 0.420 475 G N 0.738 109.238 108.800 -0.500 0.000 2.716 475 G HA2 -0.089 3.873 3.960 0.002 0.000 0.251 475 G HA3 -0.089 3.873 3.960 0.002 0.000 0.251 475 G C 0.321 175.237 174.900 0.026 0.000 1.224 475 G CA -0.128 44.885 45.100 -0.144 0.000 0.891 475 G HN 0.579 nan 8.290 nan 0.000 0.561 476 E N -0.781 119.596 120.200 0.295 0.000 2.175 476 E HA 0.046 4.398 4.350 0.002 0.000 0.195 476 E C 0.505 177.322 176.600 0.361 0.000 0.934 476 E CA 0.306 56.870 56.400 0.274 0.000 0.870 476 E CB 0.365 30.181 29.700 0.193 0.000 0.838 476 E HN 0.359 nan 8.360 nan 0.000 0.474 477 Q N 0.867 120.868 119.800 0.335 0.000 2.333 477 Q HA 0.289 4.631 4.340 0.002 0.000 0.267 477 Q C -1.192 174.837 176.000 0.047 0.000 1.012 477 Q CA -0.342 55.569 55.803 0.181 0.000 0.824 477 Q CB 1.744 30.537 28.738 0.091 0.000 1.290 477 Q HN -0.090 nan 8.270 nan 0.000 0.449 478 R N 2.450 122.815 120.500 -0.224 0.000 2.445 478 R HA 0.458 4.800 4.340 0.002 0.000 0.308 478 R C -1.112 174.943 176.300 -0.409 0.000 0.961 478 R CA -0.284 55.399 56.100 -0.695 0.000 0.862 478 R CB 1.263 30.901 30.300 -1.104 0.000 1.144 478 R HN 0.749 nan 8.270 nan 0.000 0.447 479 E N 1.904 121.859 120.200 -0.407 0.000 2.266 479 E HA 0.280 4.631 4.350 0.002 0.000 0.268 479 E C -1.392 175.058 176.600 -0.251 0.000 0.879 479 E CA -0.601 55.650 56.400 -0.249 0.000 0.762 479 E CB 2.068 31.675 29.700 -0.155 0.000 1.199 479 E HN 0.481 nan 8.360 nan 0.000 0.422 480 S N 3.732 119.330 115.700 -0.169 0.000 2.429 480 S HA 0.485 4.956 4.470 0.002 0.000 0.302 480 S C -0.359 174.219 174.600 -0.036 0.000 1.115 480 S CA -0.465 57.660 58.200 -0.126 0.000 1.095 480 S CB 0.273 63.404 63.200 -0.114 0.000 0.987 480 S HN 0.363 nan 8.310 nan 0.000 0.474 481 I N 3.521 124.112 120.570 0.036 0.000 2.493 481 I HA 0.306 4.477 4.170 0.002 0.000 0.279 481 I C -0.295 175.971 176.117 0.249 0.000 1.045 481 I CA -0.638 60.746 61.300 0.140 0.000 1.106 481 I CB 1.121 39.257 38.000 0.227 0.000 1.216 481 I HN 0.524 nan 8.210 nan 0.000 0.459 482 N N 5.050 123.849 118.700 0.165 0.000 2.716 482 N HA -0.221 4.520 4.740 0.002 0.000 0.250 482 N C 1.016 176.680 175.510 0.258 0.000 1.033 482 N CA 1.381 54.544 53.050 0.188 0.000 0.727 482 N CB -0.676 37.926 38.487 0.191 0.000 0.950 482 N HN 1.202 nan 8.380 nan 0.000 0.541 483 G N -2.756 106.119 108.800 0.124 0.000 2.195 483 G HA2 -0.307 3.655 3.960 0.002 0.000 0.246 483 G HA3 -0.307 3.655 3.960 0.002 0.000 0.246 483 G C -0.167 174.659 174.900 -0.125 0.000 0.984 483 G CA 0.317 45.406 45.100 -0.017 0.000 0.633 483 G HN 0.335 nan 8.290 nan 0.000 0.525 484 W N 0.932 122.173 121.300 -0.097 0.000 2.449 484 W HA 0.680 5.341 4.660 0.002 0.000 0.331 484 W C 0.346 176.644 176.519 -0.369 0.000 1.119 484 W CA -0.296 56.918 57.345 -0.218 0.000 1.240 484 W CB 1.325 30.682 29.460 -0.172 0.000 1.251 484 W HN 0.016 nan 8.180 nan 0.000 0.576 485 T N 2.807 117.116 114.554 -0.408 0.000 2.749 485 T HA 0.265 4.616 4.350 0.002 0.000 0.287 485 T C -0.762 173.594 174.700 -0.573 0.000 0.970 485 T CA -0.614 61.115 62.100 -0.620 0.000 0.980 485 T CB 0.965 69.266 68.868 -0.945 0.000 0.924 485 T HN 0.326 nan 8.240 nan 0.000 0.456 486 Q N 2.843 122.342 119.800 -0.502 0.000 2.348 486 Q HA 0.359 4.700 4.340 0.002 0.000 0.265 486 Q C -1.443 174.237 176.000 -0.533 0.000 0.998 486 Q CA -0.737 54.815 55.803 -0.417 0.000 0.831 486 Q CB 1.053 29.626 28.738 -0.275 0.000 1.251 486 Q HN 0.662 nan 8.270 nan 0.000 0.456 487 W N 2.027 122.964 121.300 -0.605 0.000 2.449 487 W HA 0.427 5.088 4.660 0.002 0.000 0.331 487 W C -0.177 175.993 176.519 -0.581 0.000 1.119 487 W CA -0.440 56.461 57.345 -0.740 0.000 1.240 487 W CB 2.016 30.616 29.460 -1.434 0.000 1.251 487 W HN 0.384 nan 8.180 nan 0.000 0.576 488 T N 3.697 118.271 114.554 0.033 0.000 2.824 488 T HA 0.512 4.864 4.350 0.002 0.000 0.282 488 T C -1.541 173.289 174.700 0.217 0.000 0.993 488 T CA -0.635 61.527 62.100 0.104 0.000 0.967 488 T CB 1.168 70.085 68.868 0.082 0.000 0.960 488 T HN 0.241 nan 8.240 nan 0.000 0.441 489 L N 5.552 126.944 121.223 0.283 0.000 2.442 489 L HA 0.480 4.822 4.340 0.002 0.000 0.261 489 L C -2.777 174.199 176.870 0.177 0.000 1.000 489 L CA -1.957 53.051 54.840 0.280 0.000 0.882 489 L CB 1.354 43.660 42.059 0.412 0.000 1.207 489 L HN 0.297 nan 8.230 nan 0.000 0.443 490 P HA 0.037 nan 4.420 nan 0.000 0.264 490 P C -0.166 177.194 177.300 0.099 0.000 1.193 490 P CA -0.079 63.079 63.100 0.097 0.000 0.763 490 P CB 0.592 32.342 31.700 0.083 0.000 0.810 491 L N 2.836 124.103 121.223 0.074 0.000 2.818 491 L HA 0.121 4.462 4.340 0.002 0.000 0.243 491 L C 0.932 177.876 176.870 0.123 0.000 1.185 491 L CA 0.762 55.673 54.840 0.119 0.000 0.988 491 L CB -1.243 40.814 42.059 -0.003 0.000 1.292 491 L HN 0.235 nan 8.230 nan 0.000 0.519 492 D N 0.769 121.203 120.400 0.056 0.000 2.182 492 D HA -0.184 4.458 4.640 0.002 0.000 0.201 492 D C 2.242 178.520 176.300 -0.036 0.000 0.986 492 D CA 1.359 55.370 54.000 0.017 0.000 0.847 492 D CB 0.218 41.023 40.800 0.008 0.000 0.942 492 D HN 0.316 nan 8.370 nan 0.000 0.467 493 A N -0.299 122.447 122.820 -0.123 0.000 2.070 493 A HA -0.094 4.228 4.320 0.002 0.000 0.220 493 A C 1.278 178.592 177.584 -0.450 0.000 1.159 493 A CA 0.818 52.655 52.037 -0.333 0.000 0.656 493 A CB -0.602 18.089 19.000 -0.515 0.000 0.800 493 A HN 0.267 nan 8.150 nan 0.000 0.453 494 F N -0.212 119.741 119.950 0.006 0.000 2.639 494 F HA 0.459 4.988 4.527 0.003 0.000 0.302 494 F C 1.306 177.101 175.800 -0.009 0.000 1.097 494 F CA -0.236 57.769 58.000 0.007 0.000 1.294 494 F CB -0.033 38.972 39.000 0.008 0.000 1.027 494 F HN 0.162 nan 8.300 nan 0.000 0.550 495 A N 0.587 123.463 122.820 0.093 0.000 2.584 495 A HA 0.351 4.672 4.320 0.002 0.000 0.239 495 A C 1.569 179.185 177.584 0.053 0.000 1.043 495 A CA 1.062 53.133 52.037 0.057 0.000 0.756 495 A CB -0.708 18.306 19.000 0.023 0.000 0.963 495 A HN 1.015 nan 8.150 nan 0.000 0.511 496 G N 1.044 109.870 108.800 0.045 0.000 2.195 496 G HA2 -0.191 3.770 3.960 0.002 0.000 0.246 496 G HA3 -0.191 3.770 3.960 0.002 0.000 0.246 496 G C 0.248 175.174 174.900 0.044 0.000 0.984 496 G CA 0.431 45.553 45.100 0.036 0.000 0.633 496 G HN 0.894 nan 8.290 nan 0.000 0.525 497 Q N 0.224 120.066 119.800 0.070 0.000 2.199 497 Q HA 0.639 4.981 4.340 0.002 0.000 0.232 497 Q C -0.537 175.478 176.000 0.025 0.000 0.969 497 Q CA 0.077 55.920 55.803 0.066 0.000 0.925 497 Q CB 1.398 30.216 28.738 0.134 0.000 1.198 497 Q HN 0.200 nan 8.270 nan 0.000 0.494 498 T N 1.116 115.669 114.554 -0.001 0.000 2.841 498 T HA 0.483 4.835 4.350 0.002 0.000 0.285 498 T C 0.155 174.823 174.700 -0.054 0.000 0.991 498 T CA -0.491 61.592 62.100 -0.029 0.000 0.966 498 T CB 0.604 69.454 68.868 -0.030 0.000 0.962 498 T HN 0.315 nan 8.240 nan 0.000 0.438 499 I N 3.393 123.919 120.570 -0.072 0.000 2.471 499 I HA 0.156 4.328 4.170 0.002 0.000 0.286 499 I C 1.656 177.713 176.117 -0.099 0.000 1.079 499 I CA 0.016 61.264 61.300 -0.087 0.000 1.398 499 I CB 1.242 39.184 38.000 -0.097 0.000 1.403 499 I HN 0.805 nan 8.210 nan 0.000 0.530 500 T N 0.872 115.356 114.554 -0.117 0.000 3.010 500 T HA 0.363 4.714 4.350 0.002 0.000 0.257 500 T C 0.458 175.117 174.700 -0.069 0.000 1.020 500 T CA -0.171 61.868 62.100 -0.102 0.000 0.938 500 T CB 0.474 69.281 68.868 -0.103 0.000 1.049 500 T HN 0.703 nan 8.240 nan 0.000 0.522 501 G N 0.666 109.412 108.800 -0.089 0.000 2.742 501 G HA2 0.627 4.589 3.960 0.002 0.000 0.296 501 G HA3 0.627 4.589 3.960 0.002 0.000 0.296 501 G C -2.031 173.020 174.900 0.251 0.000 1.436 501 G CA -0.896 44.272 45.100 0.114 0.000 0.928 501 G HN 0.320 nan 8.290 nan 0.000 0.520 502 L N 0.572 122.035 121.223 0.401 0.000 2.408 502 L HA 0.889 5.230 4.340 0.002 0.000 0.268 502 L C 0.211 177.141 176.870 0.100 0.000 0.986 502 L CA -0.814 54.157 54.840 0.218 0.000 0.820 502 L CB 2.186 44.288 42.059 0.073 0.000 1.303 502 L HN 0.891 nan 8.230 nan 0.000 0.411 503 A N 1.820 124.510 122.820 -0.216 0.000 2.588 503 A HA 0.909 5.231 4.320 0.002 0.000 0.290 503 A C -1.897 175.330 177.584 -0.595 0.000 1.136 503 A CA -0.390 51.400 52.037 -0.412 0.000 0.681 503 A CB 1.548 20.195 19.000 -0.589 0.000 1.282 503 A HN 0.405 nan 8.150 nan 0.000 0.421 504 F N -0.892 118.936 119.950 -0.203 0.000 2.611 504 F HA 0.863 5.392 4.527 0.003 0.000 0.324 504 F C 0.528 176.184 175.800 -0.240 0.000 1.061 504 F CA -0.062 57.778 58.000 -0.268 0.000 0.954 504 F CB 2.461 41.192 39.000 -0.449 0.000 1.301 504 F HN 0.973 nan 8.300 nan 0.000 0.482 505 A N 0.607 123.451 122.820 0.040 0.000 2.572 505 A HA 0.980 5.301 4.320 0.002 0.000 0.295 505 A C -1.733 175.848 177.584 -0.005 0.000 1.072 505 A CA -0.313 51.678 52.037 -0.076 0.000 0.691 505 A CB 1.568 20.259 19.000 -0.515 0.000 1.291 505 A HN 1.325 nan 8.150 nan 0.000 0.404 506 A N 0.482 123.308 122.820 0.010 0.000 2.566 506 A HA 0.844 5.165 4.320 0.002 0.000 0.292 506 A C -1.060 176.477 177.584 -0.079 0.000 1.112 506 A CA -0.442 51.560 52.037 -0.058 0.000 0.707 506 A CB 1.385 20.311 19.000 -0.123 0.000 1.302 506 A HN 0.740 nan 8.150 nan 0.000 0.409 507 E N 0.108 120.259 120.200 -0.082 0.000 2.210 507 E HA 0.499 4.850 4.350 0.002 0.000 0.266 507 E C 0.004 176.520 176.600 -0.141 0.000 0.883 507 E CA -0.657 55.616 56.400 -0.211 0.000 0.761 507 E CB 2.011 31.569 29.700 -0.237 0.000 1.156 507 E HN 0.922 nan 8.360 nan 0.000 0.412 508 G N 2.522 111.211 108.800 -0.185 0.000 2.442 508 G HA2 0.138 4.100 3.960 0.002 0.000 0.249 508 G HA3 0.138 4.100 3.960 0.002 0.000 0.249 508 G C -0.026 174.804 174.900 -0.118 0.000 1.263 508 G CA -0.306 44.704 45.100 -0.149 0.000 0.846 508 G HN 0.559 nan 8.290 nan 0.000 0.555 509 N N -0.192 118.449 118.700 -0.099 0.000 2.906 509 N HA 0.200 4.942 4.740 0.002 0.000 0.327 509 N C 0.882 176.345 175.510 -0.078 0.000 1.344 509 N CA -0.852 52.155 53.050 -0.070 0.000 0.823 509 N CB 0.787 39.251 38.487 -0.039 0.000 1.351 509 N HN 0.463 nan 8.380 nan 0.000 0.604 510 E N -0.727 119.439 120.200 -0.056 0.000 2.169 510 E HA -0.237 4.115 4.350 0.002 0.000 0.202 510 E C 1.025 177.580 176.600 -0.075 0.000 1.016 510 E CA 2.244 58.611 56.400 -0.055 0.000 0.817 510 E CB -0.460 29.219 29.700 -0.036 0.000 0.736 510 E HN 0.633 nan 8.360 nan 0.000 0.462 511 T N -0.834 113.667 114.554 -0.089 0.000 2.759 511 T HA -0.142 4.209 4.350 0.002 0.000 0.269 511 T C 1.499 176.086 174.700 -0.187 0.000 1.042 511 T CA 1.422 63.440 62.100 -0.136 0.000 1.140 511 T CB -0.450 68.317 68.868 -0.167 0.000 0.864 511 T HN 0.560 nan 8.240 nan 0.000 0.455 512 G N 0.183 108.874 108.800 -0.182 0.000 2.162 512 G HA2 -0.195 3.766 3.960 0.002 0.000 0.260 512 G HA3 -0.195 3.766 3.960 0.002 0.000 0.260 512 G C -0.198 174.553 174.900 -0.248 0.000 0.976 512 G CA 0.057 45.047 45.100 -0.184 0.000 0.655 512 G HN 0.427 nan 8.290 nan 0.000 0.533 513 L N -0.100 120.904 121.223 -0.365 0.000 2.354 513 L HA 0.975 5.316 4.340 0.002 0.000 0.264 513 L C 0.206 176.799 176.870 -0.461 0.000 1.008 513 L CA -0.836 53.714 54.840 -0.484 0.000 0.819 513 L CB 1.902 43.480 42.059 -0.802 0.000 1.339 513 L HN 0.831 nan 8.230 nan 0.000 0.420 514 A N 1.381 123.988 122.820 -0.356 0.000 2.455 514 A HA 0.775 5.096 4.320 0.002 0.000 0.300 514 A C -1.011 176.404 177.584 -0.281 0.000 1.040 514 A CA -0.401 51.425 52.037 -0.351 0.000 0.697 514 A CB 1.542 20.313 19.000 -0.382 0.000 1.265 514 A HN 0.677 nan 8.150 nan 0.000 0.407 515 E N 2.227 122.192 120.200 -0.392 0.000 2.528 515 E HA 0.476 4.828 4.350 0.002 0.000 0.277 515 E C -1.919 174.360 176.600 -0.535 0.000 0.980 515 E CA -0.165 56.035 56.400 -0.334 0.000 0.796 515 E CB 0.640 30.250 29.700 -0.149 0.000 1.427 515 E HN 0.499 nan 8.360 nan 0.000 0.394 516 F N 2.388 122.188 119.950 -0.249 0.000 2.422 516 F HA 0.446 4.975 4.527 0.003 0.000 0.333 516 F C -0.464 175.091 175.800 -0.408 0.000 1.095 516 F CA -0.474 57.424 58.000 -0.171 0.000 1.038 516 F CB 0.974 39.944 39.000 -0.050 0.000 1.156 516 F HN 0.317 nan 8.300 nan 0.000 0.483 517 Y N 0.616 121.020 120.300 0.173 0.000 2.326 517 Y HA 0.384 4.935 4.550 0.001 0.000 0.331 517 Y C 0.214 176.271 175.900 0.262 0.000 0.962 517 Y CA -0.928 57.240 58.100 0.113 0.000 1.167 517 Y CB 2.010 40.472 38.460 0.003 0.000 1.148 517 Y HN 0.490 nan 8.280 nan 0.000 0.463 518 T N 1.493 116.200 114.554 0.255 0.000 2.771 518 T HA 0.529 4.880 4.350 0.002 0.000 0.281 518 T C 0.775 175.658 174.700 0.304 0.000 0.982 518 T CA -0.174 62.071 62.100 0.242 0.000 0.978 518 T CB 0.683 69.453 68.868 -0.163 0.000 0.930 518 T HN 0.893 nan 8.240 nan 0.000 0.447 519 G N 3.265 112.344 108.800 0.465 0.000 3.228 519 G HA2 0.366 4.328 3.960 0.002 0.000 0.245 519 G HA3 0.366 4.328 3.960 0.002 0.000 0.245 519 G C 0.051 175.158 174.900 0.345 0.000 1.051 519 G CA -0.148 45.168 45.100 0.360 0.000 0.809 519 G HN 0.812 nan 8.290 nan 0.000 0.531 520 Q N -0.830 119.145 119.800 0.293 0.000 2.426 520 Q HA 0.708 5.049 4.340 0.002 0.000 0.278 520 Q C -2.203 173.928 176.000 0.218 0.000 1.007 520 Q CA -0.934 54.869 55.803 0.000 0.000 0.850 520 Q CB 2.096 30.731 28.738 -0.170 0.000 1.427 520 Q HN 0.151 nan 8.270 nan 0.000 0.391 521 L N 1.514 122.726 121.223 -0.017 0.000 2.526 521 L HA 1.007 5.349 4.340 0.002 0.000 0.263 521 L C -2.032 174.734 176.870 -0.172 0.000 0.943 521 L CA 0.020 54.939 54.840 0.131 0.000 0.859 521 L CB 2.228 44.462 42.059 0.292 0.000 1.313 521 L HN 1.061 nan 8.230 nan 0.000 0.406 522 A N 3.858 126.657 122.820 -0.036 0.000 2.574 522 A HA 0.817 5.139 4.320 0.002 0.000 0.297 522 A C -1.888 175.703 177.584 0.011 0.000 1.062 522 A CA -0.546 51.424 52.037 -0.113 0.000 0.686 522 A CB 2.019 20.941 19.000 -0.131 0.000 1.285 522 A HN 0.587 nan 8.150 nan 0.000 0.403 523 V N 1.659 121.581 119.914 0.014 0.000 2.350 523 V HA 0.843 4.964 4.120 0.002 0.000 0.285 523 V C 0.596 176.705 176.094 0.026 0.000 1.014 523 V CA 0.667 62.986 62.300 0.031 0.000 0.831 523 V CB 0.738 32.583 31.823 0.036 0.000 1.000 523 V HN 1.897 nan 8.190 nan 0.000 0.433 528 E N 0.965 121.163 120.200 -0.002 0.000 2.428 528 E HA 0.291 4.642 4.350 0.002 0.000 0.257 528 E C -0.249 176.340 176.600 -0.020 0.000 1.197 528 E CA -0.617 55.777 56.400 -0.010 0.000 0.974 528 E CB 0.382 30.075 29.700 -0.011 0.000 0.976 528 E HN 0.528 nan 8.360 nan 0.000 0.463 529 K N 1.388 121.771 120.400 -0.027 0.000 2.172 529 K HA 0.249 4.570 4.320 0.002 0.000 0.276 529 K C -2.329 174.241 176.600 -0.049 0.000 1.013 529 K CA -2.162 54.099 56.287 -0.044 0.000 0.913 529 K CB 0.590 33.065 32.500 -0.042 0.000 1.055 529 K HN 0.284 nan 8.250 nan 0.000 0.461 530 P HA 0.045 nan 4.420 nan 0.000 0.272 530 P C -1.198 176.065 177.300 -0.062 0.000 1.230 530 P CA -0.448 62.609 63.100 -0.073 0.000 0.788 530 P CB 0.721 32.349 31.700 -0.121 0.000 0.949 531 A N 1.497 124.292 122.820 -0.042 0.000 2.425 531 A HA 0.504 4.825 4.320 0.002 0.000 0.249 531 A C 0.523 178.087 177.584 -0.034 0.000 1.084 531 A CA -0.176 51.843 52.037 -0.029 0.000 0.781 531 A CB -0.522 18.471 19.000 -0.011 0.000 1.019 531 A HN 0.643 nan 8.150 nan 0.000 0.490 532 A N 4.066 126.867 122.820 -0.031 0.000 2.567 532 A HA 0.459 4.780 4.320 0.002 0.000 0.240 532 A C -1.818 175.758 177.584 -0.013 0.000 1.053 532 A CA -0.604 51.415 52.037 -0.030 0.000 0.755 532 A CB -0.638 18.350 19.000 -0.019 0.000 0.978 532 A HN 0.688 nan 8.150 nan 0.000 0.507 533 P HA 0.083 nan 4.420 nan 0.000 0.275 533 P C -0.651 176.659 177.300 0.016 0.000 1.228 533 P CA -0.459 62.641 63.100 -0.001 0.000 0.786 533 P CB 0.516 32.159 31.700 -0.096 0.000 0.927 534 N N 2.651 121.383 118.700 0.054 0.000 2.508 534 N HA 0.144 4.886 4.740 0.002 0.000 0.253 534 N C -0.977 174.590 175.510 0.094 0.000 1.145 534 N CA -0.187 52.897 53.050 0.057 0.000 0.973 534 N CB -0.386 38.130 38.487 0.049 0.000 1.305 534 N HN 0.012 nan 8.380 nan 0.000 0.506 535 V N 3.552 123.518 119.914 0.086 0.000 2.439 535 V HA 0.388 4.509 4.120 0.002 0.000 0.282 535 V C -0.055 176.086 176.094 0.077 0.000 1.039 535 V CA -0.816 61.561 62.300 0.130 0.000 0.913 535 V CB 1.072 32.968 31.823 0.121 0.000 0.983 535 V HN 0.597 nan 8.190 nan 0.000 0.460 536 N N 2.627 121.367 118.700 0.067 0.000 2.321 536 N HA 0.489 5.230 4.740 0.002 0.000 0.299 536 N C -0.825 174.700 175.510 0.026 0.000 1.048 536 N CA -0.448 52.621 53.050 0.031 0.000 0.836 536 N CB 2.335 40.829 38.487 0.012 0.000 1.269 536 N HN 0.373 nan 8.380 nan 0.000 0.486 537 V N 3.400 123.327 119.914 0.023 0.000 2.368 537 V HA 0.379 4.501 4.120 0.002 0.000 0.266 537 V C 0.492 176.600 176.094 0.024 0.000 1.045 537 V CA -0.447 61.868 62.300 0.024 0.000 0.899 537 V CB 0.075 31.910 31.823 0.020 0.000 1.006 537 V HN 0.386 nan 8.190 nan 0.000 0.470 538 R N 2.938 123.457 120.500 0.032 0.000 2.828 538 R HA 0.532 4.873 4.340 0.002 0.000 0.264 538 R C -0.285 176.066 176.300 0.086 0.000 1.022 538 R CA -0.893 55.234 56.100 0.045 0.000 1.021 538 R CB 1.194 31.512 30.300 0.030 0.000 1.163 538 R HN 0.598 nan 8.270 nan 0.000 0.494 539 Q N 1.005 120.862 119.800 0.094 0.000 2.299 539 Q HA 0.145 4.487 4.340 0.002 0.000 0.246 539 Q C -0.876 175.256 176.000 0.220 0.000 0.935 539 Q CA -0.105 55.771 55.803 0.123 0.000 0.887 539 Q CB 1.043 29.824 28.738 0.072 0.000 1.223 539 Q HN 0.426 nan 8.270 nan 0.000 0.439 540 Y N 2.502 122.877 120.300 0.125 0.000 2.356 540 Y HA 0.127 4.678 4.550 0.002 0.000 0.334 540 Y C 0.397 176.349 175.900 0.087 0.000 0.958 540 Y CA -0.652 57.541 58.100 0.154 0.000 1.196 540 Y CB 0.721 39.326 38.460 0.242 0.000 1.137 540 Y HN 0.590 nan 8.280 nan 0.000 0.485 541 D N 5.938 126.131 120.400 -0.345 0.000 2.117 541 D HA -0.088 4.553 4.640 0.002 0.000 0.197 541 D C -0.602 175.451 176.300 -0.412 0.000 0.987 541 D CA 1.582 55.409 54.000 -0.289 0.000 0.829 541 D CB -0.789 39.911 40.800 -0.167 0.000 0.961 541 D HN 0.542 nan 8.370 nan 0.000 0.460 542 P HA -0.028 nan 4.420 nan 0.000 0.218 542 P C -0.209 176.879 177.300 -0.354 0.000 1.149 542 P CA 1.025 63.795 63.100 -0.549 0.000 0.817 542 P CB 0.233 31.547 31.700 -0.643 0.000 0.785 543 D N -1.290 118.912 120.400 -0.331 0.000 2.471 543 D HA 0.114 4.756 4.640 0.002 0.000 0.245 543 D C -1.738 174.595 176.300 0.056 0.000 1.116 543 D CA -2.572 51.431 54.000 0.004 0.000 0.853 543 D CB 1.290 42.227 40.800 0.228 0.000 1.123 543 D HN -0.044 nan 8.370 nan 0.000 0.540 544 P HA -0.049 nan 4.420 nan 0.000 0.220 544 P C 1.118 178.446 177.300 0.047 0.000 1.152 544 P CA 0.702 63.816 63.100 0.024 0.000 0.812 544 P CB 0.189 31.891 31.700 0.004 0.000 0.792 545 S N -0.139 115.594 115.700 0.054 0.000 2.607 545 S HA 0.257 4.729 4.470 0.002 0.000 0.224 545 S C 1.270 175.900 174.600 0.050 0.000 0.969 545 S CA 0.262 58.489 58.200 0.044 0.000 0.927 545 S CB -0.701 62.521 63.200 0.036 0.000 0.772 545 S HN 0.283 nan 8.310 nan 0.000 0.533 546 G N 0.172 109.044 108.800 0.121 0.000 2.462 546 G HA2 0.609 4.570 3.960 0.002 0.000 0.319 546 G HA3 0.609 4.570 3.960 0.002 0.000 0.319 546 G C -0.729 174.221 174.900 0.084 0.000 1.171 546 G CA -0.247 44.925 45.100 0.121 0.000 0.920 546 G HN 0.144 nan 8.290 nan 0.000 0.499 547 I N -0.920 119.608 120.570 -0.069 0.000 3.074 547 I HA 0.498 4.669 4.170 0.002 0.000 0.310 547 I C -0.803 175.338 176.117 0.040 0.000 1.153 547 I CA -1.120 60.180 61.300 -0.000 0.000 0.993 547 I CB 2.321 40.289 38.000 -0.052 0.000 1.237 547 I HN 0.559 nan 8.210 nan 0.000 0.443 548 Q N 4.075 123.938 119.800 0.104 0.000 2.374 548 Q HA 0.409 4.750 4.340 0.002 0.000 0.250 548 Q C -2.064 173.972 176.000 0.059 0.000 0.918 548 Q CA -0.628 55.267 55.803 0.152 0.000 0.778 548 Q CB 1.532 30.446 28.738 0.293 0.000 1.328 548 Q HN 0.405 nan 8.270 nan 0.000 0.445 549 L N 3.746 124.989 121.223 0.033 0.000 2.290 549 L HA 0.463 4.804 4.340 0.002 0.000 0.284 549 L C -0.550 176.194 176.870 -0.210 0.000 1.078 549 L CA -0.094 54.764 54.840 0.031 0.000 0.815 549 L CB 1.496 43.679 42.059 0.207 0.000 1.162 549 L HN 0.399 nan 8.230 nan 0.000 0.435 550 V N 2.993 122.795 119.914 -0.186 0.000 2.735 550 V HA 0.662 4.784 4.120 0.002 0.000 0.310 550 V C -0.762 175.213 176.094 -0.198 0.000 1.061 550 V CA -0.670 61.370 62.300 -0.434 0.000 0.913 550 V CB 1.673 33.318 31.823 -0.296 0.000 1.005 550 V HN 0.875 nan 8.190 nan 0.000 0.428 551 W N 1.571 122.739 121.300 -0.219 0.000 3.038 551 W HA 0.832 5.493 4.660 0.002 0.000 0.347 551 W C -0.558 175.842 176.519 -0.199 0.000 1.219 551 W CA -0.939 56.273 57.345 -0.222 0.000 1.142 551 W CB 0.665 29.922 29.460 -0.339 0.000 1.484 551 W HN 0.460 nan 8.180 nan 0.000 0.586 556 N N 0.699 119.410 118.700 0.019 0.000 2.829 556 N HA -0.121 4.621 4.740 0.002 0.000 0.250 556 N C -0.677 174.816 175.510 -0.029 0.000 1.090 556 N CA 1.209 54.263 53.050 0.007 0.000 0.781 556 N CB -1.542 36.946 38.487 0.002 0.000 1.124 556 N HN 0.640 nan 8.380 nan 0.000 0.559 557 V N 0.501 120.384 119.914 -0.052 0.000 2.417 557 V HA 0.188 4.309 4.120 0.002 0.000 0.291 557 V C 1.486 177.504 176.094 -0.125 0.000 1.024 557 V CA -0.524 61.673 62.300 -0.172 0.000 0.861 557 V CB 1.821 33.454 31.823 -0.317 0.000 0.985 557 V HN 0.346 nan 8.190 nan 0.000 0.436 558 H N 4.708 123.638 119.070 -0.234 0.000 2.307 558 H HA 0.070 4.628 4.556 0.002 0.000 0.303 558 H C 0.819 176.111 175.328 -0.060 0.000 1.073 558 H CA 1.944 57.931 56.048 -0.103 0.000 1.338 558 H CB 0.300 30.036 29.762 -0.043 0.000 1.389 558 H HN 0.814 nan 8.280 nan 0.000 0.503 559 H N -3.572 115.341 119.070 -0.262 0.000 2.933 559 H HA 0.187 4.744 4.556 0.003 0.000 0.310 559 H C -1.707 173.310 175.328 -0.518 0.000 1.351 559 H CA -1.039 54.859 56.048 -0.250 0.000 1.137 559 H CB 0.468 30.191 29.762 -0.066 0.000 1.853 559 H HN 0.176 nan 8.280 nan 0.000 0.539 560 Y N 0.042 120.273 120.300 -0.115 0.000 2.446 560 Y HA 0.565 5.116 4.550 0.002 0.000 0.345 560 Y C 0.258 176.048 175.900 -0.184 0.000 0.984 560 Y CA -0.867 57.033 58.100 -0.332 0.000 1.058 560 Y CB 2.198 40.279 38.460 -0.632 0.000 1.220 560 Y HN 0.306 nan 8.280 nan 0.000 0.455 561 R N 1.732 122.146 120.500 -0.143 0.000 2.494 561 R HA 0.687 5.029 4.340 0.002 0.000 0.305 561 R C -1.649 174.512 176.300 -0.232 0.000 0.959 561 R CA -1.024 54.938 56.100 -0.230 0.000 0.864 561 R CB 2.173 32.303 30.300 -0.283 0.000 1.159 561 R HN 0.386 nan 8.270 nan 0.000 0.446 562 V N 4.443 124.180 119.914 -0.294 0.000 2.334 562 V HA 0.315 4.437 4.120 0.002 0.000 0.281 562 V C -0.917 175.010 176.094 -0.277 0.000 1.016 562 V CA -0.740 61.456 62.300 -0.174 0.000 0.832 562 V CB 0.652 32.430 31.823 -0.076 0.000 0.999 562 V HN 0.598 nan 8.190 nan 0.000 0.439 563 Y N 3.122 123.403 120.300 -0.031 0.000 2.361 563 Y HA 0.502 5.054 4.550 0.002 0.000 0.332 563 Y C 0.438 176.354 175.900 0.027 0.000 1.101 563 Y CA -0.490 57.603 58.100 -0.013 0.000 1.137 563 Y CB 1.564 40.022 38.460 -0.002 0.000 1.207 563 Y HN 0.419 nan 8.280 nan 0.000 0.463 564 K N 2.652 123.156 120.400 0.173 0.000 2.182 564 K HA 0.154 4.475 4.320 0.002 0.000 0.262 564 K C -0.541 176.142 176.600 0.139 0.000 0.957 564 K CA -0.682 55.675 56.287 0.116 0.000 0.842 564 K CB 1.173 33.706 32.500 0.055 0.000 1.099 564 K HN 0.666 nan 8.250 nan 0.000 0.438 565 E N 2.763 123.036 120.200 0.123 0.000 2.316 565 E HA 0.078 4.430 4.350 0.002 0.000 0.275 565 E C -0.960 175.675 176.600 0.057 0.000 1.029 565 E CA 0.163 56.622 56.400 0.098 0.000 0.871 565 E CB 0.930 30.692 29.700 0.104 0.000 1.022 565 E HN 0.760 nan 8.360 nan 0.000 0.418 566 T N 0.929 115.511 114.554 0.048 0.000 2.887 566 T HA 0.404 4.756 4.350 0.002 0.000 0.292 566 T C 0.640 175.338 174.700 -0.004 0.000 1.087 566 T CA -0.925 61.191 62.100 0.027 0.000 1.009 566 T CB 1.053 69.954 68.868 0.055 0.000 1.203 566 T HN 0.374 nan 8.240 nan 0.000 0.518 567 K N -0.295 120.065 120.400 -0.066 0.000 2.555 567 K HA 0.023 4.345 4.320 0.002 0.000 0.193 567 K C 0.588 177.060 176.600 -0.214 0.000 1.032 567 K CA 0.393 56.594 56.287 -0.144 0.000 1.004 567 K CB -0.129 32.246 32.500 -0.208 0.000 0.804 567 K HN 0.494 nan 8.250 nan 0.000 0.496 568 H N -1.308 117.769 119.070 0.011 0.000 2.672 568 H HA 0.184 4.742 4.556 0.003 0.000 0.277 568 H C 1.165 176.496 175.328 0.005 0.000 1.074 568 H CA 0.673 56.726 56.048 0.010 0.000 1.173 568 H CB 1.354 31.125 29.762 0.015 0.000 1.558 568 H HN 0.406 nan 8.280 nan 0.000 0.539 569 G N 1.241 110.100 108.800 0.097 0.000 2.163 569 G HA2 -0.168 3.793 3.960 0.002 0.000 0.207 569 G HA3 -0.168 3.793 3.960 0.002 0.000 0.207 569 G C -0.308 174.599 174.900 0.012 0.000 2.263 569 G CA -0.112 45.013 45.100 0.040 0.000 1.616 569 G HN 0.341 nan 8.290 nan 0.000 0.521 570 K N 0.633 121.047 120.400 0.023 0.000 2.557 570 K HA 0.668 4.989 4.320 0.002 0.000 0.257 570 K C -1.718 174.964 176.600 0.136 0.000 0.933 570 K CA -0.548 55.760 56.287 0.036 0.000 0.820 570 K CB 2.620 35.044 32.500 -0.128 0.000 1.330 570 K HN 0.550 nan 8.250 nan 0.000 0.432 571 E N 3.907 124.227 120.200 0.201 0.000 2.234 571 E HA 0.275 4.627 4.350 0.002 0.000 0.266 571 E C -1.521 175.151 176.600 0.120 0.000 0.877 571 E CA -1.070 55.429 56.400 0.164 0.000 0.758 571 E CB 1.497 31.251 29.700 0.090 0.000 1.170 571 E HN 0.600 nan 8.360 nan 0.000 0.415 572 L N 6.519 127.707 121.223 -0.059 0.000 2.361 572 L HA 0.259 4.601 4.340 0.002 0.000 0.278 572 L C 0.255 176.948 176.870 -0.294 0.000 1.113 572 L CA 0.527 55.089 54.840 -0.462 0.000 0.849 572 L CB 0.652 42.294 42.059 -0.695 0.000 1.155 572 L HN 0.767 nan 8.230 nan 0.000 0.452 573 I N 1.567 121.974 120.570 -0.271 0.000 4.227 573 I HA 0.657 4.828 4.170 0.002 0.000 0.334 573 I C 0.593 176.617 176.117 -0.154 0.000 1.341 573 I CA 0.041 61.249 61.300 -0.153 0.000 1.123 573 I CB 0.289 38.241 38.000 -0.079 0.000 1.097 573 I HN 0.611 nan 8.210 nan 0.000 0.399 574 G N 1.004 109.660 108.800 -0.241 0.000 2.616 574 G HA2 0.527 4.488 3.960 0.002 0.000 0.294 574 G HA3 0.527 4.488 3.960 0.002 0.000 0.294 574 G C -1.089 173.674 174.900 -0.227 0.000 1.489 574 G CA -0.030 44.969 45.100 -0.169 0.000 0.836 574 G HN 0.177 nan 8.290 nan 0.000 0.527 575 T N -2.078 112.392 114.554 -0.141 0.000 2.906 575 T HA 0.837 5.188 4.350 0.002 0.000 0.295 575 T C -0.597 174.162 174.700 0.099 0.000 1.061 575 T CA -0.803 61.248 62.100 -0.082 0.000 1.000 575 T CB 2.084 70.813 68.868 -0.231 0.000 1.103 575 T HN 1.534 nan 8.240 nan 0.000 0.486 576 S N -0.159 115.676 115.700 0.224 0.000 2.566 576 S HA 0.636 5.107 4.470 0.002 0.000 0.273 576 S C 0.088 174.919 174.600 0.385 0.000 1.157 576 S CA -0.201 58.191 58.200 0.320 0.000 0.938 576 S CB 1.194 64.674 63.200 0.466 0.000 1.087 576 S HN 1.340 nan 8.310 nan 0.000 0.474 577 A N 3.316 126.298 122.820 0.269 0.000 2.423 577 A HA 0.654 4.975 4.320 0.002 0.000 0.246 577 A C 0.931 178.650 177.584 0.225 0.000 1.278 577 A CA 0.418 52.589 52.037 0.224 0.000 0.903 577 A CB -0.499 18.553 19.000 0.086 0.000 0.997 577 A HN 0.966 nan 8.150 nan 0.000 0.510 578 G N -0.230 108.693 108.800 0.205 0.000 2.940 578 G HA2 0.403 4.365 3.960 0.002 0.000 0.164 578 G HA3 0.403 4.365 3.960 0.002 0.000 0.164 578 G C 0.217 174.942 174.900 -0.291 0.000 1.326 578 G CA 0.526 45.571 45.100 -0.092 0.000 1.020 578 G HN 0.208 nan 8.290 nan 0.000 0.586 579 D N -1.484 118.497 120.400 -0.697 0.000 2.369 579 D HA 0.104 4.745 4.640 0.002 0.000 0.211 579 D C 0.843 176.124 176.300 -1.698 0.000 1.077 579 D CA -0.149 53.284 54.000 -0.946 0.000 0.842 579 D CB 0.305 40.711 40.800 -0.657 0.000 0.947 579 D HN 0.608 nan 8.370 nan 0.000 0.509 580 R N -1.253 118.451 120.500 -1.327 0.000 2.747 580 R HA 0.701 5.042 4.340 0.002 0.000 0.272 580 R C -1.817 174.150 176.300 -0.555 0.000 1.032 580 R CA -1.033 54.285 56.100 -1.302 0.000 0.896 580 R CB 0.983 30.767 30.300 -0.859 0.000 1.253 580 R HN 0.027 nan 8.270 nan 0.000 0.461 581 I N 0.914 121.354 120.570 -0.216 0.000 2.752 581 I HA 0.376 4.547 4.170 0.002 0.000 0.295 581 I C -1.711 174.568 176.117 0.270 0.000 1.219 581 I CA -1.113 60.296 61.300 0.183 0.000 1.030 581 I CB 2.562 40.710 38.000 0.246 0.000 1.259 581 I HN 0.767 nan 8.210 nan 0.000 0.423 582 Y N 8.083 128.470 120.300 0.145 0.000 2.308 582 Y HA 0.677 5.228 4.550 0.002 0.000 0.329 582 Y C -1.205 174.684 175.900 -0.018 0.000 1.111 582 Y CA -0.440 57.632 58.100 -0.047 0.000 1.179 582 Y CB 0.858 39.038 38.460 -0.466 0.000 1.201 582 Y HN 0.246 nan 8.280 nan 0.000 0.483 583 I N 5.728 125.843 120.570 -0.760 0.000 2.582 583 I HA 0.294 4.465 4.170 0.002 0.000 0.292 583 I C -0.700 174.903 176.117 -0.857 0.000 1.066 583 I CA -0.919 59.997 61.300 -0.640 0.000 1.053 583 I CB 1.807 39.658 38.000 -0.248 0.000 1.241 583 I HN 0.716 nan 8.210 nan 0.000 0.421 584 E N 3.300 123.149 120.200 -0.584 0.000 2.216 584 E HA 0.569 4.920 4.350 0.002 0.000 0.279 584 E C 0.264 176.787 176.600 -0.129 0.000 0.997 584 E CA -0.090 56.132 56.400 -0.298 0.000 0.817 584 E CB 1.631 31.291 29.700 -0.065 0.000 1.096 584 E HN 0.884 nan 8.360 nan 0.000 0.393 595 V N 0.903 120.809 119.914 -0.013 0.000 2.881 595 V HA 0.304 4.425 4.120 0.002 0.000 0.254 595 V C -0.372 175.704 176.094 -0.030 0.000 0.880 595 V CA -0.617 61.673 62.300 -0.016 0.000 0.926 595 V CB 1.092 32.904 31.823 -0.018 0.000 1.033 595 V HN 0.621 nan 8.190 nan 0.000 0.501 596 R N 4.065 124.547 120.500 -0.030 0.000 2.215 596 R HA 0.650 4.992 4.340 0.002 0.000 0.337 596 R C -1.046 175.189 176.300 -0.108 0.000 1.010 596 R CA -0.434 55.620 56.100 -0.076 0.000 0.871 596 R CB 0.751 31.021 30.300 -0.049 0.000 1.134 596 R HN 0.581 nan 8.270 nan 0.000 0.477 597 L N 4.370 125.497 121.223 -0.160 0.000 2.325 597 L HA 0.407 4.749 4.340 0.002 0.000 0.279 597 L C 0.053 176.746 176.870 -0.295 0.000 1.054 597 L CA -0.775 53.990 54.840 -0.124 0.000 0.804 597 L CB 1.446 43.472 42.059 -0.056 0.000 1.200 597 L HN 0.473 nan 8.230 nan 0.000 0.436 598 H N 3.820 122.918 119.070 0.047 0.000 2.646 598 H HA 0.432 4.990 4.556 0.002 0.000 0.328 598 H C -0.955 174.405 175.328 0.053 0.000 0.998 598 H CA -0.563 55.510 56.048 0.041 0.000 1.225 598 H CB 2.186 31.967 29.762 0.032 0.000 1.457 598 H HN 0.328 nan 8.280 nan 0.000 0.505 599 I N 3.720 124.339 120.570 0.082 0.000 2.355 599 I HA 0.108 4.279 4.170 0.002 0.000 0.288 599 I C 0.233 176.326 176.117 -0.039 0.000 0.999 599 I CA -0.342 60.947 61.300 -0.019 0.000 1.163 599 I CB 1.382 39.316 38.000 -0.109 0.000 1.316 599 I HN 0.528 nan 8.210 nan 0.000 0.454 600 E N 5.546 125.711 120.200 -0.057 0.000 2.212 600 E HA 0.862 5.213 4.350 0.002 0.000 0.268 600 E C -1.141 175.317 176.600 -0.236 0.000 0.902 600 E CA -1.314 55.019 56.400 -0.111 0.000 0.779 600 E CB 2.055 31.706 29.700 -0.081 0.000 1.172 600 E HN 0.516 nan 8.360 nan 0.000 0.409 601 A N 3.197 125.837 122.820 -0.299 0.000 2.301 601 A HA 0.482 4.803 4.320 0.002 0.000 0.298 601 A C -0.859 176.401 177.584 -0.540 0.000 1.185 601 A CA -0.673 51.005 52.037 -0.599 0.000 0.830 601 A CB 0.257 18.969 19.000 -0.479 0.000 1.112 601 A HN 0.490 nan 8.150 nan 0.000 0.508 602 L N 2.484 123.266 121.223 -0.735 0.000 2.296 602 L HA 0.400 4.742 4.340 0.002 0.000 0.286 602 L C 1.063 177.619 176.870 -0.523 0.000 1.023 602 L CA 0.237 54.678 54.840 -0.665 0.000 0.812 602 L CB 1.741 43.185 42.059 -1.024 0.000 1.223 602 L HN 0.864 nan 8.230 nan 0.000 0.421 603 S N 1.499 117.010 115.700 -0.314 0.000 2.617 603 S HA 0.161 4.633 4.470 0.002 0.000 0.259 603 S C 0.968 175.531 174.600 -0.062 0.000 1.301 603 S CA -0.472 57.633 58.200 -0.159 0.000 0.984 603 S CB 0.581 63.732 63.200 -0.080 0.000 0.954 603 S HN 0.607 nan 8.310 nan 0.000 0.572 604 E N 0.759 120.985 120.200 0.043 0.000 2.204 604 E HA -0.085 4.267 4.350 0.002 0.000 0.195 604 E C 1.817 178.536 176.600 0.197 0.000 0.990 604 E CA 1.534 58.022 56.400 0.147 0.000 0.821 604 E CB -0.907 28.864 29.700 0.118 0.000 0.750 604 E HN 0.817 nan 8.360 nan 0.000 0.477 605 T N -0.028 114.610 114.554 0.141 0.000 3.148 605 T HA -0.003 4.348 4.350 0.002 0.000 0.253 605 T C 0.142 175.017 174.700 0.292 0.000 1.134 605 T CA -0.071 62.121 62.100 0.153 0.000 1.051 605 T CB -0.170 68.746 68.868 0.080 0.000 0.959 605 T HN 0.068 nan 8.240 nan 0.000 0.525 606 F N 0.267 120.190 119.950 -0.046 0.000 3.018 606 F HA -0.181 4.348 4.527 0.002 0.000 0.287 606 F C 0.179 175.936 175.800 -0.071 0.000 0.813 606 F CA -0.488 57.467 58.000 -0.076 0.000 1.209 606 F CB -2.259 36.723 39.000 -0.030 0.000 1.321 606 F HN -0.023 nan 8.300 nan 0.000 0.477 607 V N 2.020 121.947 119.914 0.023 0.000 2.455 607 V HA 0.289 4.410 4.120 0.002 0.000 0.273 607 V C -1.674 174.348 176.094 -0.120 0.000 1.045 607 V CA -1.320 60.962 62.300 -0.029 0.000 0.976 607 V CB 0.889 32.700 31.823 -0.019 0.000 0.993 607 V HN -0.109 nan 8.190 nan 0.000 0.475 608 P HA 0.266 nan 4.420 nan 0.000 0.284 608 P C -0.112 177.106 177.300 -0.137 0.000 1.253 608 P CA -0.343 62.655 63.100 -0.171 0.000 0.800 608 P CB 0.947 32.559 31.700 -0.146 0.000 0.961 609 S N 1.654 117.262 115.700 -0.154 0.000 2.606 609 S HA 0.142 4.614 4.470 0.002 0.000 0.257 609 S C 0.118 174.663 174.600 -0.092 0.000 1.327 609 S CA -0.520 57.612 58.200 -0.113 0.000 0.984 609 S CB -0.068 63.061 63.200 -0.118 0.000 0.941 609 S HN 0.342 nan 8.310 nan 0.000 0.576 610 D N 1.110 121.470 120.400 -0.068 0.000 2.423 610 D HA 0.377 5.018 4.640 0.002 0.000 0.238 610 D C 0.242 176.516 176.300 -0.042 0.000 1.142 610 D CA 0.411 54.378 54.000 -0.055 0.000 0.884 610 D CB 0.617 41.395 40.800 -0.037 0.000 1.199 610 D HN 0.820 nan 8.370 nan 0.000 0.438 611 A N 2.361 125.167 122.820 -0.023 0.000 2.409 611 A HA 0.213 4.535 4.320 0.002 0.000 0.267 611 A C 0.543 178.165 177.584 0.063 0.000 1.127 611 A CA -0.360 51.697 52.037 0.034 0.000 0.795 611 A CB 0.243 19.296 19.000 0.088 0.000 1.061 611 A HN 0.443 nan 8.150 nan 0.000 0.502 612 R N 3.211 123.729 120.500 0.031 0.000 2.370 612 R HA 0.216 4.558 4.340 0.002 0.000 0.309 612 R C 0.134 176.438 176.300 0.006 0.000 1.059 612 R CA -0.024 56.084 56.100 0.015 0.000 0.981 612 R CB 0.219 30.514 30.300 -0.009 0.000 0.972 612 R HN 0.755 nan 8.270 nan 0.000 0.437 613 M N 6.178 125.766 119.600 -0.020 0.000 2.211 613 M HA 0.293 4.774 4.480 0.002 0.000 0.356 613 M C -1.192 175.031 176.300 -0.128 0.000 1.216 613 M CA -0.274 54.931 55.300 -0.159 0.000 1.134 613 M CB 0.796 33.327 32.600 -0.116 0.000 1.564 613 M HN 0.557 nan 8.290 nan 0.000 0.463 614 I N 3.771 124.236 120.570 -0.173 0.000 2.569 614 I HA 0.337 4.509 4.170 0.002 0.000 0.290 614 I C -0.451 175.605 176.117 -0.102 0.000 1.088 614 I CA -0.572 60.671 61.300 -0.096 0.000 1.047 614 I CB 2.040 40.010 38.000 -0.051 0.000 1.237 614 I HN 0.565 nan 8.210 nan 0.000 0.421 615 D N 0.000 120.361 120.400 -0.065 0.000 6.856 615 D HA 0.000 4.641 4.640 0.002 0.000 0.175 615 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 615 D CB 0.000 40.775 40.800 -0.041 0.000 0.688 615 D HN 0.000 nan 8.370 nan 0.000 0.683