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 3i5t_1_B DATA FIRST_RESID 10 DATA SEQUENCE AVGAAMRDHI LLPAQEMAKL GKSAQPVLTH AEGIYVHTED GRRLIDGPAG DATA SEQUENCE MWCAQVGYGR REIVDAMAHQ AMVLPYASPW YMATSPAARL AEKIATLTPG DATA SEQUENCE DLNRIFFTTG GSTAVDSALR FSEFYNNVLG RPQKKRIIVR YDGYHGSTAL DATA SEQUENCE TAACTGRTGN WPNFDIAQDR ISFLSSPNPR HAGNRSQEAF LDDLVQEFED DATA SEQUENCE RIESLGPDTI AAFLAEPILA SGGVIIPPAG YHARFKAICE KHDILYISDE DATA SEQUENCE VVTGFGRCGE WFASEKVFGV VPDIITFAKG VTSGYVPLGG LAISEAVLAR DATA SEQUENCE ISGENAKGSW FTNGYTYSNQ PVACAAALAN IELMEREGIV DQAREMADYF DATA SEQUENCE AAALASLRDL PGVAETRSVG LVGCVQCLLX XXXXXGTAED KAFTLKIDER DATA SEQUENCE CFELGLIVRP LGDLCVISPP LIISRAQIDE MVAIMRQAIT EVSAAHGL 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.599 177.584 0.025 0.000 1.274 10 A CA 0.000 52.049 52.037 0.020 0.000 0.836 10 A CB 0.000 19.012 19.000 0.020 0.000 0.831 11 V N 0.819 120.747 119.914 0.023 0.000 2.343 11 V HA -0.112 3.911 4.120 -0.161 0.000 0.247 11 V C 2.708 178.816 176.094 0.024 0.000 1.051 11 V CA 2.677 64.993 62.300 0.026 0.000 1.036 11 V CB -0.972 30.864 31.823 0.022 0.000 0.654 11 V HN 0.647 nan 8.190 nan 0.000 0.451 12 G N -0.755 108.055 108.800 0.017 0.000 2.443 12 G HA2 -0.090 3.774 3.960 -0.161 0.000 0.219 12 G HA3 -0.090 3.774 3.960 -0.161 0.000 0.219 12 G C 1.692 176.594 174.900 0.004 0.000 1.131 12 G CA 0.889 45.995 45.100 0.010 0.000 0.775 12 G HN 0.594 nan 8.290 nan 0.000 0.547 13 A N 1.061 123.885 122.820 0.007 0.000 1.929 13 A HA 0.396 4.619 4.320 -0.161 0.000 0.216 13 A C 2.743 180.326 177.584 -0.001 0.000 1.176 13 A CA 1.901 53.936 52.037 -0.002 0.000 0.628 13 A CB -0.565 18.438 19.000 0.005 0.000 0.816 13 A HN 0.617 nan 8.150 nan 0.000 0.444 14 A N -0.811 122.036 122.820 0.044 0.000 1.929 14 A HA -0.032 4.191 4.320 -0.161 0.000 0.216 14 A C 2.168 179.803 177.584 0.086 0.000 1.176 14 A CA 1.670 53.776 52.037 0.115 0.000 0.628 14 A CB -0.441 18.638 19.000 0.132 0.000 0.816 14 A HN 0.413 nan 8.150 nan 0.000 0.444 15 M N -0.792 118.834 119.600 0.044 0.000 2.086 15 M HA -0.107 4.276 4.480 -0.161 0.000 0.261 15 M C 2.248 178.549 176.300 0.001 0.000 1.067 15 M CA 1.508 56.825 55.300 0.029 0.000 1.116 15 M CB -1.141 31.469 32.600 0.016 0.000 1.348 15 M HN 0.452 nan 8.290 nan 0.000 0.407 16 R N 0.304 120.791 120.500 -0.023 0.000 2.091 16 R HA -0.179 4.064 4.340 -0.161 0.000 0.238 16 R C 1.394 177.641 176.300 -0.089 0.000 1.136 16 R CA 1.722 57.794 56.100 -0.045 0.000 0.959 16 R CB -0.024 30.248 30.300 -0.046 0.000 0.856 16 R HN 0.395 nan 8.270 nan 0.000 0.437 17 D N -1.917 118.378 120.400 -0.176 0.000 2.355 17 D HA -0.008 4.535 4.640 -0.161 0.000 0.206 17 D C 1.056 177.093 176.300 -0.440 0.000 1.010 17 D CA 0.865 54.648 54.000 -0.362 0.000 0.875 17 D CB 0.294 40.756 40.800 -0.564 0.000 0.966 17 D HN 0.364 nan 8.370 nan 0.000 0.512 18 H N -0.902 118.174 119.070 0.010 0.000 3.058 18 H HA 0.273 4.732 4.556 -0.162 0.000 0.266 18 H C 0.287 175.624 175.328 0.015 0.000 1.135 18 H CA -0.126 55.929 56.048 0.012 0.000 1.174 18 H CB 2.045 31.813 29.762 0.011 0.000 1.581 18 H HN 0.006 nan 8.280 nan 0.000 0.553 19 I N 2.189 122.815 120.570 0.094 0.000 2.433 19 I HA 0.109 4.182 4.170 -0.161 0.000 0.292 19 I C -0.385 175.759 176.117 0.046 0.000 1.001 19 I CA -0.946 60.394 61.300 0.068 0.000 1.119 19 I CB 2.739 40.771 38.000 0.054 0.000 1.289 19 I HN -0.042 nan 8.210 nan 0.000 0.438 20 L N 7.841 129.094 121.223 0.050 0.000 2.257 20 L HA 0.447 4.690 4.340 -0.161 0.000 0.290 20 L C -0.683 176.216 176.870 0.048 0.000 1.044 20 L CA 0.014 54.882 54.840 0.047 0.000 0.810 20 L CB 0.688 42.780 42.059 0.054 0.000 1.193 20 L HN 0.390 nan 8.230 nan 0.000 0.425 21 L N 6.653 127.901 121.223 0.042 0.000 2.375 21 L HA 0.461 4.704 4.340 -0.161 0.000 0.271 21 L C -1.801 175.102 176.870 0.055 0.000 1.107 21 L CA -1.920 52.944 54.840 0.040 0.000 0.806 21 L CB 0.587 42.662 42.059 0.026 0.000 1.146 21 L HN 0.527 nan 8.230 nan 0.000 0.447 22 P HA 0.032 nan 4.420 nan 0.000 0.264 22 P C 0.063 177.402 177.300 0.066 0.000 1.193 22 P CA 0.219 63.360 63.100 0.069 0.000 0.763 22 P CB 0.729 32.465 31.700 0.060 0.000 0.810 23 A N 2.017 124.893 122.820 0.092 0.000 2.832 23 A HA -0.246 3.978 4.320 -0.161 0.000 0.280 23 A C 0.641 178.265 177.584 0.066 0.000 1.464 23 A CA 0.798 52.889 52.037 0.091 0.000 0.804 23 A CB -2.481 16.562 19.000 0.071 0.000 1.020 23 A HN 0.603 nan 8.150 nan 0.000 0.563 24 Q N 0.781 120.619 119.800 0.064 0.000 2.274 24 Q HA 0.337 4.580 4.340 -0.161 0.000 0.280 24 Q C 0.253 176.278 176.000 0.041 0.000 1.047 24 Q CA 0.848 56.677 55.803 0.043 0.000 0.907 24 Q CB 0.339 29.102 28.738 0.042 0.000 1.171 24 Q HN 0.618 nan 8.270 nan 0.000 0.381 25 E N 4.671 124.886 120.200 0.026 0.000 2.292 25 E HA -0.058 4.196 4.350 -0.161 0.000 0.265 25 E C 0.323 176.932 176.600 0.015 0.000 1.093 25 E CA -0.263 56.149 56.400 0.020 0.000 0.922 25 E CB 0.458 30.165 29.700 0.011 0.000 1.001 25 E HN 0.730 nan 8.360 nan 0.000 0.444 26 M N 3.294 122.903 119.600 0.015 0.000 2.296 26 M HA -0.098 4.286 4.480 -0.161 0.000 0.265 26 M C 1.907 178.209 176.300 0.003 0.000 1.064 26 M CA 0.975 56.280 55.300 0.009 0.000 1.109 26 M CB -1.084 31.519 32.600 0.005 0.000 1.396 26 M HN 0.634 nan 8.290 nan 0.000 0.430 27 A N 0.445 123.267 122.820 0.003 0.000 2.070 27 A HA -0.128 4.095 4.320 -0.161 0.000 0.220 27 A C 1.919 179.502 177.584 -0.002 0.000 1.159 27 A CA 1.355 53.392 52.037 -0.000 0.000 0.656 27 A CB -0.340 18.660 19.000 0.000 0.000 0.800 27 A HN 0.508 nan 8.150 nan 0.000 0.453 28 K N -0.772 119.627 120.400 -0.002 0.000 2.537 28 K HA 0.274 4.497 4.320 -0.161 0.000 0.206 28 K C -0.595 176.001 176.600 -0.006 0.000 1.041 28 K CA -0.484 55.800 56.287 -0.005 0.000 1.090 28 K CB 0.246 32.742 32.500 -0.007 0.000 0.833 28 K HN 0.330 nan 8.250 nan 0.000 0.493 29 L N 1.124 122.345 121.223 -0.003 0.000 2.534 29 L HA 0.089 4.332 4.340 -0.161 0.000 0.271 29 L C 0.955 177.817 176.870 -0.013 0.000 1.178 29 L CA 1.472 56.309 54.840 -0.004 0.000 0.907 29 L CB 0.049 42.108 42.059 0.001 0.000 1.164 29 L HN 0.563 nan 8.230 nan 0.000 0.482 30 G N 3.415 112.204 108.800 -0.020 0.000 2.157 30 G HA2 -0.289 3.575 3.960 -0.161 0.000 0.239 30 G HA3 -0.289 3.575 3.960 -0.161 0.000 0.239 30 G C 0.804 175.686 174.900 -0.029 0.000 0.982 30 G CA 0.461 45.542 45.100 -0.033 0.000 0.650 30 G HN 0.663 nan 8.290 nan 0.000 0.527 31 K N -0.402 119.985 120.400 -0.022 0.000 2.558 31 K HA 0.264 4.487 4.320 -0.161 0.000 0.215 31 K C 0.791 177.379 176.600 -0.019 0.000 1.298 31 K CA 0.250 56.525 56.287 -0.020 0.000 1.008 31 K CB 0.877 33.367 32.500 -0.016 0.000 1.073 31 K HN 0.186 nan 8.250 nan 0.000 0.606 32 S N 1.484 117.173 115.700 -0.018 0.000 2.533 32 S HA 0.408 4.781 4.470 -0.161 0.000 0.282 32 S C -0.364 174.222 174.600 -0.023 0.000 1.304 32 S CA -0.416 57.771 58.200 -0.020 0.000 1.063 32 S CB 0.987 64.177 63.200 -0.016 0.000 0.881 32 S HN 0.310 nan 8.310 nan 0.000 0.493 33 A N 4.041 126.843 122.820 -0.030 0.000 2.330 33 A HA 0.565 4.788 4.320 -0.161 0.000 0.313 33 A C -0.493 177.063 177.584 -0.047 0.000 1.124 33 A CA -0.757 51.262 52.037 -0.031 0.000 0.774 33 A CB 0.877 19.860 19.000 -0.027 0.000 1.198 33 A HN 0.771 nan 8.150 nan 0.000 0.465 34 Q N 1.703 121.478 119.800 -0.041 0.000 2.266 34 Q HA 0.485 4.729 4.340 -0.161 0.000 0.261 34 Q C -2.364 173.610 176.000 -0.044 0.000 0.985 34 Q CA -1.837 53.930 55.803 -0.059 0.000 0.873 34 Q CB 1.393 30.105 28.738 -0.043 0.000 1.306 34 Q HN 0.545 nan 8.270 nan 0.000 0.447 35 P HA -0.003 nan 4.420 nan 0.000 0.265 35 P C -1.151 176.174 177.300 0.041 0.000 1.193 35 P CA -0.050 63.059 63.100 0.015 0.000 0.765 35 P CB 0.437 32.168 31.700 0.051 0.000 0.823 36 V N 4.997 124.943 119.914 0.053 0.000 2.385 36 V HA 0.100 4.123 4.120 -0.161 0.000 0.269 36 V C 0.324 176.446 176.094 0.047 0.000 1.043 36 V CA -0.497 61.827 62.300 0.039 0.000 0.906 36 V CB 0.746 32.589 31.823 0.033 0.000 0.995 36 V HN 0.362 nan 8.190 nan 0.000 0.467 37 L N 5.551 126.789 121.223 0.025 0.000 2.305 37 L HA 0.423 4.666 4.340 -0.161 0.000 0.281 37 L C 1.295 178.167 176.870 0.004 0.000 1.085 37 L CA 0.777 55.618 54.840 0.001 0.000 0.813 37 L CB 1.508 43.544 42.059 -0.038 0.000 1.157 37 L HN 0.893 nan 8.230 nan 0.000 0.436 38 T N -1.029 113.541 114.554 0.026 0.000 3.056 38 T HA 0.242 4.495 4.350 -0.161 0.000 0.243 38 T C 0.298 175.076 174.700 0.129 0.000 0.995 38 T CA 0.458 62.608 62.100 0.083 0.000 1.091 38 T CB -0.024 68.935 68.868 0.152 0.000 0.990 38 T HN 0.678 nan 8.240 nan 0.000 0.464 39 H N -0.260 118.801 119.070 -0.014 0.000 2.990 39 H HA 0.838 5.297 4.556 -0.162 0.000 0.336 39 H C -1.335 174.019 175.328 0.043 0.000 1.306 39 H CA -1.198 54.833 56.048 -0.028 0.000 1.118 39 H CB 1.470 31.195 29.762 -0.062 0.000 1.856 39 H HN 0.423 nan 8.280 nan 0.000 0.538 40 A N 1.299 124.142 122.820 0.039 0.000 2.574 40 A HA 0.635 4.858 4.320 -0.161 0.000 0.297 40 A C -1.607 176.082 177.584 0.174 0.000 1.062 40 A CA -0.508 51.524 52.037 -0.008 0.000 0.686 40 A CB 2.010 20.735 19.000 -0.458 0.000 1.285 40 A HN 1.026 nan 8.150 nan 0.000 0.403 41 E N 1.309 121.681 120.200 0.286 0.000 2.381 41 E HA 0.536 4.790 4.350 -0.161 0.000 0.286 41 E C 0.339 177.140 176.600 0.334 0.000 0.960 41 E CA 0.055 56.639 56.400 0.307 0.000 0.793 41 E CB 0.727 30.577 29.700 0.251 0.000 1.225 41 E HN 2.406 nan 8.360 nan 0.000 0.420 42 G N 3.677 112.625 108.800 0.247 0.000 2.596 42 G HA2 -0.385 3.478 3.960 -0.161 0.000 0.304 42 G HA3 -0.385 3.478 3.960 -0.161 0.000 0.304 42 G C 0.914 175.845 174.900 0.052 0.000 1.189 42 G CA 1.230 46.414 45.100 0.141 0.000 0.986 42 G HN 1.253 nan 8.290 nan 0.000 0.548 43 I N -1.508 118.987 120.570 -0.125 0.000 3.883 43 I HA 0.553 4.627 4.170 -0.161 0.000 0.326 43 I C 0.416 176.361 176.117 -0.288 0.000 1.283 43 I CA -0.505 60.621 61.300 -0.289 0.000 1.161 43 I CB -0.057 37.668 38.000 -0.459 0.000 1.012 43 I HN 0.287 nan 8.210 nan 0.000 0.421 44 Y N 1.519 121.873 120.300 0.089 0.000 2.457 44 Y HA 0.687 5.141 4.550 -0.161 0.000 0.333 44 Y C 0.266 176.112 175.900 -0.089 0.000 1.119 44 Y CA -1.129 56.941 58.100 -0.050 0.000 1.143 44 Y CB 1.648 40.020 38.460 -0.147 0.000 1.230 44 Y HN -0.049 nan 8.280 nan 0.000 0.469 45 V N -1.450 118.400 119.914 -0.108 0.000 3.102 45 V HA 0.642 4.665 4.120 -0.161 0.000 0.312 45 V C -1.086 174.742 176.094 -0.443 0.000 1.135 45 V CA -0.817 61.346 62.300 -0.227 0.000 1.022 45 V CB 2.349 34.044 31.823 -0.214 0.000 1.056 45 V HN 0.835 nan 8.190 nan 0.000 0.436 46 H N 0.786 119.655 119.070 -0.336 0.000 2.637 46 H HA 0.603 5.062 4.556 -0.162 0.000 0.363 46 H C -0.400 174.809 175.328 -0.198 0.000 1.131 46 H CA -0.109 55.739 56.048 -0.332 0.000 1.183 46 H CB 2.422 31.814 29.762 -0.616 0.000 1.637 46 H HN 0.992 nan 8.280 nan 0.000 0.531 47 T N -1.429 113.122 114.554 -0.006 0.000 2.847 47 T HA 0.066 4.319 4.350 -0.161 0.000 0.279 47 T C 1.258 175.997 174.700 0.065 0.000 0.984 47 T CA -0.808 61.313 62.100 0.036 0.000 0.988 47 T CB 1.889 70.787 68.868 0.050 0.000 1.040 47 T HN 0.696 nan 8.240 nan 0.000 0.528 48 E N 0.297 120.536 120.200 0.066 0.000 2.130 48 E HA -0.217 4.036 4.350 -0.161 0.000 0.196 48 E C 1.226 177.859 176.600 0.055 0.000 0.998 48 E CA 1.561 57.998 56.400 0.061 0.000 0.806 48 E CB -0.086 29.643 29.700 0.050 0.000 0.738 48 E HN 0.643 nan 8.360 nan 0.000 0.459 49 D N -1.382 119.050 120.400 0.053 0.000 2.348 49 D HA -0.053 4.490 4.640 -0.161 0.000 0.216 49 D C 1.226 177.549 176.300 0.039 0.000 0.970 49 D CA 1.065 55.090 54.000 0.042 0.000 0.889 49 D CB 0.441 41.267 40.800 0.044 0.000 0.912 49 D HN 0.409 nan 8.370 nan 0.000 0.524 50 G N 1.280 110.113 108.800 0.054 0.000 2.141 50 G HA2 -0.263 3.601 3.960 -0.161 0.000 0.231 50 G HA3 -0.263 3.601 3.960 -0.161 0.000 0.231 50 G C 0.215 175.152 174.900 0.062 0.000 0.984 50 G CA -0.452 44.690 45.100 0.070 0.000 0.660 50 G HN 0.224 nan 8.290 nan 0.000 0.525 51 R N 0.059 120.567 120.500 0.013 0.000 2.410 51 R HA 0.494 4.737 4.340 -0.161 0.000 0.288 51 R C 0.596 176.835 176.300 -0.101 0.000 1.051 51 R CA -0.659 55.410 56.100 -0.051 0.000 1.021 51 R CB 0.912 31.142 30.300 -0.117 0.000 1.032 51 R HN 0.288 nan 8.270 nan 0.000 0.481 52 R N 3.085 123.494 120.500 -0.152 0.000 2.297 52 R HA 0.333 4.576 4.340 -0.161 0.000 0.308 52 R C -1.129 174.990 176.300 -0.302 0.000 1.029 52 R CA -0.403 55.481 56.100 -0.361 0.000 0.929 52 R CB 0.560 30.666 30.300 -0.323 0.000 1.046 52 R HN 0.379 nan 8.270 nan 0.000 0.461 53 L N 5.244 126.280 121.223 -0.311 0.000 2.408 53 L HA 0.454 4.697 4.340 -0.161 0.000 0.268 53 L C -0.220 176.632 176.870 -0.029 0.000 0.986 53 L CA -0.584 54.142 54.840 -0.191 0.000 0.820 53 L CB 2.148 44.036 42.059 -0.285 0.000 1.303 53 L HN 0.577 nan 8.230 nan 0.000 0.411 54 I N 2.245 122.820 120.570 0.008 0.000 2.533 54 I HA -0.008 4.065 4.170 -0.161 0.000 0.284 54 I C 0.242 176.316 176.117 -0.071 0.000 1.109 54 I CA 0.179 61.441 61.300 -0.065 0.000 1.412 54 I CB 0.503 38.461 38.000 -0.070 0.000 1.396 54 I HN 0.598 nan 8.210 nan 0.000 0.543 55 D N 6.431 126.789 120.400 -0.069 0.000 2.551 55 D HA 0.095 4.638 4.640 -0.161 0.000 0.223 55 D C 1.249 177.521 176.300 -0.048 0.000 1.144 55 D CA 0.025 54.015 54.000 -0.016 0.000 1.025 55 D CB 0.785 41.650 40.800 0.108 0.000 1.085 55 D HN 0.724 nan 8.370 nan 0.000 0.506 56 G N 3.206 111.976 108.800 -0.050 0.000 2.476 56 G HA2 -0.218 3.646 3.960 -0.161 0.000 0.218 56 G HA3 -0.218 3.646 3.960 -0.161 0.000 0.218 56 G C -0.902 173.953 174.900 -0.075 0.000 1.164 56 G CA 0.236 45.309 45.100 -0.046 0.000 0.768 56 G HN 0.429 nan 8.290 nan 0.000 0.560 57 P HA 0.267 nan 4.420 nan 0.000 0.245 57 P C 0.670 177.875 177.300 -0.157 0.000 1.212 57 P CA 0.648 63.612 63.100 -0.226 0.000 0.774 57 P CB 0.177 31.677 31.700 -0.334 0.000 0.999 58 A N -0.825 121.947 122.820 -0.079 0.000 2.560 58 A HA -0.023 4.201 4.320 -0.161 0.000 0.299 58 A C 1.428 179.017 177.584 0.008 0.000 1.484 58 A CA 1.015 53.024 52.037 -0.048 0.000 0.749 58 A CB -2.170 16.788 19.000 -0.071 0.000 1.072 58 A HN 0.547 nan 8.150 nan 0.000 0.426 59 G N -1.066 107.759 108.800 0.042 0.000 4.163 59 G HA2 -0.237 3.626 3.960 -0.161 0.000 0.300 59 G HA3 -0.237 3.626 3.960 -0.161 0.000 0.300 59 G C 0.466 175.328 174.900 -0.064 0.000 1.488 59 G CA 0.870 45.996 45.100 0.044 0.000 1.052 59 G HN 1.886 nan 8.290 nan 0.000 0.687 60 M N 0.897 120.471 119.600 -0.044 0.000 2.073 60 M HA 0.412 4.795 4.480 -0.161 0.000 0.218 60 M C -0.652 175.694 176.300 0.076 0.000 0.949 60 M CA -0.231 54.991 55.300 -0.131 0.000 0.722 60 M CB 0.420 33.021 32.600 0.001 0.000 1.762 60 M HN 0.955 nan 8.290 nan 0.000 0.348 61 W N 0.350 121.654 121.300 0.007 0.000 7.062 61 W HA -0.341 4.218 4.660 -0.169 0.000 0.409 61 W C 0.513 177.040 176.519 0.013 0.000 1.561 61 W CA 0.713 58.060 57.345 0.003 0.000 1.149 61 W CB -3.083 26.382 29.460 0.008 0.000 2.750 61 W HN 0.691 nan 8.180 nan 0.000 1.626 62 C N -4.234 115.174 119.300 0.180 0.000 3.484 62 C HA 0.734 5.098 4.460 -0.161 0.000 0.543 62 C C 1.853 176.883 174.990 0.067 0.000 1.395 62 C CA 0.303 59.402 59.018 0.135 0.000 2.412 62 C CB -0.193 27.630 27.740 0.138 0.000 3.532 62 C HN 0.765 nan 8.230 nan 0.000 0.584 63 A N 2.442 125.264 122.820 0.004 0.000 3.048 63 A HA 0.302 4.525 4.320 -0.161 0.000 0.264 63 A C 1.641 179.143 177.584 -0.136 0.000 1.796 63 A CA 0.099 52.063 52.037 -0.121 0.000 1.445 63 A CB -0.226 18.534 19.000 -0.400 0.000 1.074 63 A HN 0.654 nan 8.150 nan 0.000 0.621 64 Q N 0.213 119.983 119.800 -0.050 0.000 2.096 64 Q HA -0.161 4.082 4.340 -0.161 0.000 0.204 64 Q C 1.914 177.858 176.000 -0.094 0.000 0.982 64 Q CA 2.076 57.842 55.803 -0.061 0.000 0.850 64 Q CB -0.911 27.814 28.738 -0.022 0.000 0.901 64 Q HN 0.995 nan 8.270 nan 0.000 0.422 65 V N -3.082 116.787 119.914 -0.075 0.000 3.596 65 V HA 0.452 4.475 4.120 -0.161 0.000 0.289 65 V C 0.915 176.948 176.094 -0.101 0.000 1.336 65 V CA 0.429 62.684 62.300 -0.076 0.000 1.137 65 V CB -0.669 31.121 31.823 -0.054 0.000 0.966 65 V HN 0.366 nan 8.190 nan 0.000 0.428 66 G N 0.318 108.986 108.800 -0.220 0.000 2.697 66 G HA2 -0.256 3.607 3.960 -0.161 0.000 0.240 66 G HA3 -0.256 3.607 3.960 -0.161 0.000 0.240 66 G C -0.680 174.016 174.900 -0.341 0.000 1.346 66 G CA 0.207 45.053 45.100 -0.422 0.000 0.887 66 G HN 0.595 nan 8.290 nan 0.000 0.569 67 Y N 0.225 120.574 120.300 0.081 0.000 2.376 67 Y HA 0.503 4.955 4.550 -0.165 0.000 0.325 67 Y C 1.452 177.438 175.900 0.144 0.000 1.199 67 Y CA 0.413 58.562 58.100 0.083 0.000 1.206 67 Y CB 1.542 40.005 38.460 0.006 0.000 1.229 67 Y HN 2.070 nan 8.280 nan 0.000 0.480 68 G N 1.389 110.400 108.800 0.351 0.000 2.136 68 G HA2 -0.227 3.636 3.960 -0.161 0.000 0.242 68 G HA3 -0.227 3.636 3.960 -0.161 0.000 0.242 68 G C -0.209 174.819 174.900 0.214 0.000 0.989 68 G CA -0.753 44.498 45.100 0.253 0.000 0.682 68 G HN 0.359 nan 8.290 nan 0.000 0.522 69 R N 0.444 121.096 120.500 0.255 0.000 2.248 69 R HA 0.283 4.526 4.340 -0.161 0.000 0.337 69 R C 1.823 178.160 176.300 0.063 0.000 1.085 69 R CA -0.061 56.099 56.100 0.100 0.000 0.934 69 R CB 0.377 30.680 30.300 0.006 0.000 1.034 69 R HN 0.777 nan 8.270 nan 0.000 0.465 70 R N 1.489 122.022 120.500 0.055 0.000 2.189 70 R HA -0.112 4.131 4.340 -0.161 0.000 0.223 70 R C 0.407 176.705 176.300 -0.004 0.000 1.092 70 R CA 1.161 57.287 56.100 0.043 0.000 0.989 70 R CB 0.019 30.343 30.300 0.040 0.000 0.876 70 R HN 0.329 nan 8.270 nan 0.000 0.457 71 E N 1.479 121.658 120.200 -0.035 0.000 2.070 71 E HA -0.162 4.092 4.350 -0.161 0.000 0.197 71 E C 1.911 178.454 176.600 -0.096 0.000 1.004 71 E CA 1.966 58.330 56.400 -0.060 0.000 0.805 71 E CB -0.215 29.445 29.700 -0.065 0.000 0.744 71 E HN 0.418 nan 8.360 nan 0.000 0.451 72 I N -0.099 120.363 120.570 -0.179 0.000 2.202 72 I HA -0.228 3.845 4.170 -0.161 0.000 0.242 72 I C 2.112 178.158 176.117 -0.119 0.000 1.091 72 I CA 0.734 61.880 61.300 -0.256 0.000 1.368 72 I CB -0.246 37.356 38.000 -0.663 0.000 1.058 72 I HN 0.002 nan 8.210 nan 0.000 0.410 73 V N 0.766 120.658 119.914 -0.037 0.000 2.358 73 V HA -0.265 3.758 4.120 -0.161 0.000 0.246 73 V C 2.004 178.127 176.094 0.048 0.000 1.047 73 V CA 1.878 64.221 62.300 0.072 0.000 1.035 73 V CB -0.713 31.196 31.823 0.143 0.000 0.658 73 V HN 0.384 nan 8.190 nan 0.000 0.452 74 D N 0.609 121.025 120.400 0.027 0.000 2.144 74 D HA -0.099 4.444 4.640 -0.161 0.000 0.199 74 D C 2.179 178.505 176.300 0.043 0.000 0.984 74 D CA 1.602 55.621 54.000 0.031 0.000 0.834 74 D CB -0.244 40.561 40.800 0.008 0.000 0.955 74 D HN 0.462 nan 8.370 nan 0.000 0.465 75 A N 0.231 123.060 122.820 0.015 0.000 1.968 75 A HA -0.066 4.157 4.320 -0.161 0.000 0.217 75 A C 2.222 179.838 177.584 0.053 0.000 1.169 75 A CA 0.777 52.831 52.037 0.027 0.000 0.638 75 A CB -0.370 18.619 19.000 -0.020 0.000 0.812 75 A HN 0.108 nan 8.150 nan 0.000 0.446 76 M N -0.417 119.203 119.600 0.033 0.000 2.059 76 M HA -0.162 4.221 4.480 -0.161 0.000 0.259 76 M C 2.615 178.944 176.300 0.049 0.000 1.072 76 M CA 1.665 56.987 55.300 0.036 0.000 1.117 76 M CB -0.501 32.127 32.600 0.047 0.000 1.320 76 M HN 0.453 nan 8.290 nan 0.000 0.408 77 A N -0.635 122.222 122.820 0.061 0.000 1.908 77 A HA -0.270 3.954 4.320 -0.161 0.000 0.218 77 A C 1.819 179.443 177.584 0.066 0.000 1.181 77 A CA 2.387 54.459 52.037 0.058 0.000 0.627 77 A CB -1.218 17.819 19.000 0.062 0.000 0.818 77 A HN 0.637 nan 8.150 nan 0.000 0.445 78 H N -0.914 118.159 119.070 0.005 0.000 2.293 78 H HA -0.170 4.289 4.556 -0.162 0.000 0.300 78 H C 2.223 177.554 175.328 0.005 0.000 1.082 78 H CA 2.299 58.349 56.048 0.004 0.000 1.308 78 H CB -0.180 29.581 29.762 -0.002 0.000 1.375 78 H HN 0.454 nan 8.280 nan 0.000 0.495 79 Q N 0.335 120.127 119.800 -0.013 0.000 2.124 79 Q HA -0.031 4.212 4.340 -0.161 0.000 0.202 79 Q C 2.372 178.333 176.000 -0.065 0.000 0.977 79 Q CA 1.723 57.489 55.803 -0.062 0.000 0.850 79 Q CB -0.687 28.057 28.738 0.011 0.000 0.901 79 Q HN 0.582 nan 8.270 nan 0.000 0.429 80 A N -0.236 122.568 122.820 -0.026 0.000 1.978 80 A HA -0.180 4.043 4.320 -0.161 0.000 0.220 80 A C 2.004 179.574 177.584 -0.025 0.000 1.170 80 A CA 1.690 53.722 52.037 -0.008 0.000 0.636 80 A CB -0.465 18.540 19.000 0.008 0.000 0.810 80 A HN 0.403 nan 8.150 nan 0.000 0.448 81 M N -0.840 118.723 119.600 -0.061 0.000 2.160 81 M HA -0.024 4.360 4.480 -0.161 0.000 0.264 81 M C 2.210 178.455 176.300 -0.093 0.000 1.073 81 M CA 1.230 56.489 55.300 -0.068 0.000 1.142 81 M CB -0.933 31.622 32.600 -0.074 0.000 1.358 81 M HN 0.243 nan 8.290 nan 0.000 0.422 82 V N -0.439 119.368 119.914 -0.179 0.000 2.283 82 V HA -0.084 3.939 4.120 -0.161 0.000 0.243 82 V C 0.894 176.941 176.094 -0.078 0.000 1.039 82 V CA 1.021 63.219 62.300 -0.170 0.000 1.016 82 V CB -0.153 31.477 31.823 -0.321 0.000 0.650 82 V HN 0.434 nan 8.190 nan 0.000 0.449 83 L N 0.734 121.921 121.223 -0.060 0.000 2.564 83 L HA 0.405 4.649 4.340 -0.161 0.000 0.259 83 L C -2.169 174.711 176.870 0.015 0.000 1.101 83 L CA -0.872 53.963 54.840 -0.009 0.000 0.900 83 L CB 1.714 43.766 42.059 -0.011 0.000 1.110 83 L HN -0.046 nan 8.230 nan 0.000 0.468 84 P HA -0.068 nan 4.420 nan 0.000 0.220 84 P C -0.424 176.983 177.300 0.178 0.000 1.152 84 P CA 0.995 64.149 63.100 0.091 0.000 0.812 84 P CB 0.258 32.016 31.700 0.097 0.000 0.792 85 Y N -0.010 120.326 120.300 0.060 0.000 2.457 85 Y HA 0.592 5.039 4.550 -0.172 0.000 0.343 85 Y C -1.519 174.430 175.900 0.082 0.000 0.994 85 Y CA -1.147 57.010 58.100 0.095 0.000 1.031 85 Y CB 1.839 40.377 38.460 0.131 0.000 1.246 85 Y HN -0.046 nan 8.280 nan 0.000 0.449 86 A N 3.444 125.876 122.820 -0.647 0.000 2.422 86 A HA 0.553 4.776 4.320 -0.161 0.000 0.302 86 A C -0.973 176.196 177.584 -0.691 0.000 1.041 86 A CA -0.656 51.115 52.037 -0.444 0.000 0.708 86 A CB 1.350 20.246 19.000 -0.174 0.000 1.257 86 A HN 0.729 nan 8.150 nan 0.000 0.414 87 S N 3.394 118.966 115.700 -0.213 0.000 2.509 87 S HA 0.244 4.618 4.470 -0.161 0.000 0.287 87 S C -0.981 173.661 174.600 0.070 0.000 1.248 87 S CA -0.664 57.592 58.200 0.095 0.000 1.089 87 S CB 0.396 63.854 63.200 0.430 0.000 0.900 87 S HN 0.504 nan 8.310 nan 0.000 0.496 88 P HA -0.029 nan 4.420 nan 0.000 0.226 88 P C 1.182 178.353 177.300 -0.216 0.000 1.153 88 P CA 0.724 63.734 63.100 -0.150 0.000 0.777 88 P CB -0.004 31.518 31.700 -0.297 0.000 0.794 89 W N -0.913 120.256 121.300 -0.219 0.000 2.436 89 W HA -0.036 4.519 4.660 -0.175 0.000 0.284 89 W C 1.524 177.685 176.519 -0.597 0.000 1.225 89 W CA 1.056 58.100 57.345 -0.501 0.000 1.271 89 W CB -0.406 28.542 29.460 -0.854 0.000 1.114 89 W HN 0.082 nan 8.180 nan 0.000 0.559 90 Y N -2.855 117.593 120.300 0.245 0.000 2.585 90 Y HA 0.238 4.693 4.550 -0.159 0.000 0.272 90 Y C 1.060 177.016 175.900 0.094 0.000 1.119 90 Y CA 0.010 58.207 58.100 0.161 0.000 1.255 90 Y CB -0.054 38.496 38.460 0.149 0.000 1.284 90 Y HN -0.455 nan 8.280 nan 0.000 0.499 91 M N 0.786 120.504 119.600 0.197 0.000 2.383 91 M HA 0.645 5.029 4.480 -0.161 0.000 0.325 91 M C -0.458 175.864 176.300 0.036 0.000 1.092 91 M CA -0.907 54.458 55.300 0.110 0.000 0.961 91 M CB 1.486 34.145 32.600 0.099 0.000 1.672 91 M HN 0.081 nan 8.290 nan 0.000 0.438 92 A N 2.376 125.214 122.820 0.030 0.000 2.282 92 A HA 0.915 5.138 4.320 -0.161 0.000 0.319 92 A C 0.042 177.623 177.584 -0.004 0.000 1.121 92 A CA -0.355 51.687 52.037 0.008 0.000 0.836 92 A CB 0.635 19.647 19.000 0.020 0.000 1.146 92 A HN 0.861 nan 8.150 nan 0.000 0.494 93 T N -1.920 112.625 114.554 -0.014 0.000 2.903 93 T HA 0.471 4.724 4.350 -0.161 0.000 0.299 93 T C 0.860 175.554 174.700 -0.010 0.000 1.093 93 T CA 0.147 62.236 62.100 -0.018 0.000 1.002 93 T CB 1.397 70.239 68.868 -0.043 0.000 1.127 93 T HN 0.749 nan 8.240 nan 0.000 0.488 94 S N 1.348 117.045 115.700 -0.005 0.000 2.353 94 S HA -0.026 4.347 4.470 -0.161 0.000 0.222 94 S C -0.729 173.865 174.600 -0.010 0.000 1.035 94 S CA 1.762 59.961 58.200 -0.000 0.000 1.025 94 S CB -1.350 61.855 63.200 0.008 0.000 0.902 94 S HN 0.693 nan 8.310 nan 0.000 0.440 95 P HA 0.004 nan 4.420 nan 0.000 0.215 95 P C 1.566 178.822 177.300 -0.073 0.000 1.157 95 P CA 1.651 64.722 63.100 -0.048 0.000 0.868 95 P CB -0.297 31.366 31.700 -0.062 0.000 0.788 96 A N -0.015 122.755 122.820 -0.083 0.000 1.883 96 A HA -0.154 4.070 4.320 -0.161 0.000 0.217 96 A C 2.345 179.971 177.584 0.069 0.000 1.186 96 A CA 2.333 54.324 52.037 -0.076 0.000 0.624 96 A CB -1.654 17.315 19.000 -0.051 0.000 0.822 96 A HN 0.200 nan 8.150 nan 0.000 0.444 97 A N -0.702 122.145 122.820 0.046 0.000 1.898 97 A HA -0.128 4.095 4.320 -0.161 0.000 0.216 97 A C 2.219 179.836 177.584 0.056 0.000 1.181 97 A CA 1.460 53.533 52.037 0.060 0.000 0.620 97 A CB -0.400 18.618 19.000 0.031 0.000 0.819 97 A HN 0.385 nan 8.150 nan 0.000 0.442 98 R N -0.976 119.541 120.500 0.030 0.000 2.090 98 R HA -0.016 4.227 4.340 -0.161 0.000 0.228 98 R C 2.017 178.335 176.300 0.029 0.000 1.110 98 R CA 1.135 57.245 56.100 0.017 0.000 0.973 98 R CB -1.251 29.048 30.300 -0.002 0.000 0.869 98 R HN 0.528 nan 8.270 nan 0.000 0.440 99 L N 0.891 122.140 121.223 0.044 0.000 2.056 99 L HA -0.004 4.239 4.340 -0.161 0.000 0.207 99 L C 2.178 179.181 176.870 0.221 0.000 1.078 99 L CA 1.896 56.785 54.840 0.082 0.000 0.749 99 L CB -0.731 41.322 42.059 -0.010 0.000 0.901 99 L HN 0.129 nan 8.230 nan 0.000 0.433 100 A N -0.854 122.154 122.820 0.315 0.000 1.902 100 A HA -0.268 3.955 4.320 -0.161 0.000 0.217 100 A C 2.333 179.969 177.584 0.087 0.000 1.181 100 A CA 1.818 54.003 52.037 0.247 0.000 0.623 100 A CB -0.735 18.387 19.000 0.203 0.000 0.818 100 A HN 0.615 nan 8.150 nan 0.000 0.443 101 E N -0.431 119.804 120.200 0.060 0.000 2.077 101 E HA -0.265 3.988 4.350 -0.161 0.000 0.193 101 E C 2.039 178.629 176.600 -0.017 0.000 0.989 101 E CA 1.587 57.994 56.400 0.010 0.000 0.800 101 E CB -0.070 29.634 29.700 0.007 0.000 0.746 101 E HN 0.399 nan 8.360 nan 0.000 0.452 102 K N 0.988 121.380 120.400 -0.014 0.000 2.002 102 K HA -0.111 4.112 4.320 -0.161 0.000 0.209 102 K C 1.948 178.490 176.600 -0.097 0.000 1.048 102 K CA 1.477 57.725 56.287 -0.066 0.000 0.930 102 K CB -0.476 31.985 32.500 -0.065 0.000 0.714 102 K HN 0.200 nan 8.250 nan 0.000 0.438 103 I N 0.542 121.093 120.570 -0.031 0.000 2.264 103 I HA -0.273 3.800 4.170 -0.161 0.000 0.248 103 I C 2.189 178.263 176.117 -0.071 0.000 1.111 103 I CA 1.254 62.535 61.300 -0.032 0.000 1.382 103 I CB -0.395 37.616 38.000 0.020 0.000 1.060 103 I HN 0.229 nan 8.210 nan 0.000 0.418 104 A N 0.699 123.480 122.820 -0.065 0.000 2.024 104 A HA -0.235 3.989 4.320 -0.161 0.000 0.220 104 A C 2.382 179.912 177.584 -0.091 0.000 1.164 104 A CA 2.303 54.291 52.037 -0.083 0.000 0.643 104 A CB -1.153 17.811 19.000 -0.061 0.000 0.806 104 A HN 0.553 nan 8.150 nan 0.000 0.451 105 T N -2.585 111.910 114.554 -0.099 0.000 3.085 105 T HA 0.147 4.400 4.350 -0.161 0.000 0.263 105 T C 1.420 176.046 174.700 -0.124 0.000 1.127 105 T CA 1.181 63.217 62.100 -0.105 0.000 1.103 105 T CB -0.261 68.540 68.868 -0.113 0.000 0.921 105 T HN 0.338 nan 8.240 nan 0.000 0.510 106 L N 1.378 122.516 121.223 -0.142 0.000 2.609 106 L HA 0.255 4.498 4.340 -0.161 0.000 0.230 106 L C 1.277 178.189 176.870 0.070 0.000 1.087 106 L CA -0.018 54.753 54.840 -0.116 0.000 0.874 106 L CB -0.257 41.599 42.059 -0.339 0.000 1.114 106 L HN 0.326 nan 8.230 nan 0.000 0.488 107 T N -1.242 113.253 114.554 -0.098 0.000 2.904 107 T HA 0.346 4.599 4.350 -0.161 0.000 0.290 107 T C -2.309 172.300 174.700 -0.150 0.000 1.018 107 T CA -1.566 60.350 62.100 -0.306 0.000 1.075 107 T CB 0.810 69.415 68.868 -0.438 0.000 0.986 107 T HN -0.121 nan 8.240 nan 0.000 0.523 108 P HA 0.387 nan 4.420 nan 0.000 0.274 108 P C 1.085 178.330 177.300 -0.093 0.000 1.231 108 P CA 0.467 63.519 63.100 -0.081 0.000 0.790 108 P CB 0.115 31.777 31.700 -0.063 0.000 0.951 109 G N 3.037 111.799 108.800 -0.063 0.000 2.596 109 G HA2 -0.281 3.583 3.960 -0.161 0.000 0.295 109 G HA3 -0.281 3.583 3.960 -0.161 0.000 0.295 109 G C 0.141 175.002 174.900 -0.065 0.000 1.240 109 G CA 0.713 45.778 45.100 -0.058 0.000 0.985 109 G HN 0.726 nan 8.290 nan 0.000 0.555 110 D N 0.276 120.638 120.400 -0.064 0.000 2.491 110 D HA 0.317 4.861 4.640 -0.161 0.000 0.228 110 D C 0.922 177.171 176.300 -0.084 0.000 1.183 110 D CA -0.365 53.596 54.000 -0.064 0.000 0.827 110 D CB -0.098 40.674 40.800 -0.046 0.000 0.989 110 D HN 0.288 nan 8.370 nan 0.000 0.494 111 L N 2.086 123.243 121.223 -0.110 0.000 2.416 111 L HA 0.174 4.417 4.340 -0.161 0.000 0.243 111 L C 1.403 178.192 176.870 -0.135 0.000 1.373 111 L CA 0.078 54.835 54.840 -0.138 0.000 1.227 111 L CB -0.884 41.068 42.059 -0.178 0.000 1.428 111 L HN 0.243 nan 8.230 nan 0.000 0.425 112 N N -0.182 118.453 118.700 -0.108 0.000 2.205 112 N HA 0.045 4.688 4.740 -0.161 0.000 0.201 112 N C 0.773 176.232 175.510 -0.084 0.000 1.128 112 N CA -0.405 52.591 53.050 -0.089 0.000 0.867 112 N CB 0.785 39.230 38.487 -0.069 0.000 0.996 112 N HN 0.312 nan 8.380 nan 0.000 0.503 113 R N 1.309 121.746 120.500 -0.104 0.000 2.445 113 R HA 0.417 4.661 4.340 -0.161 0.000 0.308 113 R C -1.109 175.109 176.300 -0.137 0.000 0.961 113 R CA -0.547 55.489 56.100 -0.107 0.000 0.862 113 R CB 1.061 31.297 30.300 -0.108 0.000 1.144 113 R HN 0.020 nan 8.270 nan 0.000 0.447 114 I N 4.792 125.271 120.570 -0.152 0.000 2.433 114 I HA 0.323 4.396 4.170 -0.161 0.000 0.292 114 I C -0.772 175.172 176.117 -0.289 0.000 1.001 114 I CA -0.746 60.403 61.300 -0.253 0.000 1.119 114 I CB 1.361 39.116 38.000 -0.408 0.000 1.289 114 I HN 0.591 nan 8.210 nan 0.000 0.438 115 F N 6.356 126.059 119.950 -0.412 0.000 2.402 115 F HA 0.589 5.008 4.527 -0.180 0.000 0.355 115 F C -0.938 174.664 175.800 -0.330 0.000 1.123 115 F CA -0.620 57.204 58.000 -0.292 0.000 1.021 115 F CB 0.936 39.843 39.000 -0.156 0.000 1.160 115 F HN 0.173 nan 8.300 nan 0.000 0.451 116 F N 3.392 123.105 119.950 -0.394 0.000 2.385 116 F HA 0.561 4.981 4.527 -0.177 0.000 0.336 116 F C 0.774 176.380 175.800 -0.324 0.000 1.100 116 F CA -0.235 57.612 58.000 -0.255 0.000 1.116 116 F CB 1.567 40.482 39.000 -0.142 0.000 1.166 116 F HN 0.554 nan 8.300 nan 0.000 0.511 117 T N -3.297 111.299 114.554 0.071 0.000 2.669 117 T HA 0.370 4.623 4.350 -0.161 0.000 0.283 117 T C 0.589 175.278 174.700 -0.018 0.000 1.019 117 T CA 0.019 62.113 62.100 -0.010 0.000 1.039 117 T CB 1.256 70.098 68.868 -0.043 0.000 1.374 117 T HN 0.543 nan 8.240 nan 0.000 0.523 118 T N -2.884 111.604 114.554 -0.109 0.000 3.086 118 T HA 0.591 4.844 4.350 -0.161 0.000 0.250 118 T C 0.935 175.617 174.700 -0.030 0.000 1.074 118 T CA 0.398 62.472 62.100 -0.043 0.000 0.988 118 T CB -0.328 68.521 68.868 -0.031 0.000 0.988 118 T HN 1.370 nan 8.240 nan 0.000 0.530 119 G N -0.516 108.259 108.800 -0.043 0.000 2.427 119 G HA2 0.475 4.339 3.960 -0.161 0.000 0.306 119 G HA3 0.475 4.339 3.960 -0.161 0.000 0.306 119 G C 0.535 175.437 174.900 0.003 0.000 1.280 119 G CA -0.122 44.979 45.100 0.002 0.000 0.837 119 G HN 0.130 nan 8.290 nan 0.000 0.482 120 G N -0.036 108.793 108.800 0.048 0.000 2.394 120 G HA2 0.051 3.914 3.960 -0.161 0.000 0.214 120 G HA3 0.051 3.914 3.960 -0.161 0.000 0.214 120 G C 1.932 176.859 174.900 0.046 0.000 1.176 120 G CA 2.128 47.266 45.100 0.063 0.000 0.786 120 G HN 0.793 nan 8.290 nan 0.000 0.533 121 S N 0.727 116.455 115.700 0.046 0.000 2.356 121 S HA -0.169 4.205 4.470 -0.161 0.000 0.223 121 S C 2.686 177.299 174.600 0.021 0.000 1.032 121 S CA 2.055 60.273 58.200 0.030 0.000 1.005 121 S CB -0.646 62.572 63.200 0.030 0.000 0.867 121 S HN 0.691 nan 8.310 nan 0.000 0.449 122 T N 0.740 115.283 114.554 -0.019 0.000 2.951 122 T HA 0.187 4.441 4.350 -0.161 0.000 0.268 122 T C 1.884 176.619 174.700 0.059 0.000 1.073 122 T CA 0.880 62.960 62.100 -0.034 0.000 1.134 122 T CB -0.413 68.215 68.868 -0.401 0.000 0.884 122 T HN 0.342 nan 8.240 nan 0.000 0.479 123 A N 1.379 124.207 122.820 0.013 0.000 1.873 123 A HA 0.081 4.304 4.320 -0.161 0.000 0.215 123 A C 2.592 180.191 177.584 0.025 0.000 1.186 123 A CA 1.561 53.603 52.037 0.008 0.000 0.616 123 A CB -1.038 17.903 19.000 -0.098 0.000 0.823 123 A HN 0.399 nan 8.150 nan 0.000 0.442 124 V N 0.461 120.390 119.914 0.024 0.000 2.379 124 V HA -0.208 3.815 4.120 -0.161 0.000 0.245 124 V C 2.373 178.482 176.094 0.024 0.000 1.044 124 V CA 2.053 64.362 62.300 0.014 0.000 1.036 124 V CB -0.741 31.097 31.823 0.024 0.000 0.664 124 V HN 0.625 nan 8.190 nan 0.000 0.453 125 D N 0.294 120.727 120.400 0.055 0.000 2.116 125 D HA -0.179 4.365 4.640 -0.161 0.000 0.193 125 D C 2.278 178.643 176.300 0.108 0.000 0.998 125 D CA 1.971 56.020 54.000 0.082 0.000 0.836 125 D CB 0.158 41.033 40.800 0.126 0.000 0.951 125 D HN 0.427 nan 8.370 nan 0.000 0.449 126 S N -0.092 115.697 115.700 0.148 0.000 2.383 126 S HA -0.072 4.301 4.470 -0.161 0.000 0.227 126 S C 2.071 176.729 174.600 0.097 0.000 1.026 126 S CA 0.956 59.235 58.200 0.131 0.000 0.981 126 S CB -0.121 63.189 63.200 0.183 0.000 0.818 126 S HN 0.434 nan 8.310 nan 0.000 0.472 127 A N 1.482 124.332 122.820 0.051 0.000 1.902 127 A HA -0.035 4.189 4.320 -0.161 0.000 0.217 127 A C 2.075 179.719 177.584 0.099 0.000 1.181 127 A CA 1.210 53.264 52.037 0.027 0.000 0.623 127 A CB -0.693 18.293 19.000 -0.023 0.000 0.818 127 A HN 0.466 nan 8.150 nan 0.000 0.443 128 L N -1.365 119.896 121.223 0.063 0.000 2.109 128 L HA -0.117 4.126 4.340 -0.161 0.000 0.207 128 L C 2.833 179.766 176.870 0.105 0.000 1.086 128 L CA 1.058 55.931 54.840 0.055 0.000 0.760 128 L CB -0.450 41.610 42.059 0.001 0.000 0.910 128 L HN 0.339 nan 8.230 nan 0.000 0.437 129 R N -0.698 119.880 120.500 0.130 0.000 2.115 129 R HA -0.165 4.078 4.340 -0.161 0.000 0.230 129 R C 2.270 178.738 176.300 0.279 0.000 1.111 129 R CA 1.431 57.626 56.100 0.157 0.000 0.976 129 R CB -0.386 29.976 30.300 0.102 0.000 0.870 129 R HN 0.234 nan 8.270 nan 0.000 0.445 130 F N 1.805 121.852 119.950 0.162 0.000 2.102 130 F HA -0.267 4.162 4.527 -0.164 0.000 0.298 130 F C 2.651 178.557 175.800 0.176 0.000 1.105 130 F CA 1.862 59.944 58.000 0.138 0.000 1.239 130 F CB -0.378 38.541 39.000 -0.135 0.000 0.991 130 F HN -0.001 nan 8.300 nan 0.000 0.474 131 S N -0.348 115.461 115.700 0.181 0.000 2.387 131 S HA -0.340 4.033 4.470 -0.161 0.000 0.230 131 S C 2.052 176.709 174.600 0.096 0.000 1.035 131 S CA 1.602 59.862 58.200 0.100 0.000 1.014 131 S CB -0.991 62.270 63.200 0.102 0.000 0.836 131 S HN 0.751 nan 8.310 nan 0.000 0.466 132 E N 0.143 120.402 120.200 0.100 0.000 2.028 132 E HA -0.153 4.100 4.350 -0.161 0.000 0.191 132 E C 1.907 178.555 176.600 0.080 0.000 0.988 132 E CA 1.127 57.577 56.400 0.083 0.000 0.799 132 E CB -0.421 29.333 29.700 0.090 0.000 0.755 132 E HN 0.601 nan 8.360 nan 0.000 0.447 133 F N 0.717 120.650 119.950 -0.028 0.000 2.091 133 F HA -0.297 4.137 4.527 -0.155 0.000 0.299 133 F C 2.259 177.972 175.800 -0.146 0.000 1.103 133 F CA 2.128 60.103 58.000 -0.043 0.000 1.228 133 F CB -0.670 38.377 39.000 0.079 0.000 0.984 133 F HN 0.190 nan 8.300 nan 0.000 0.477 134 Y N 1.566 121.671 120.300 -0.325 0.000 2.081 134 Y HA -0.329 4.125 4.550 -0.161 0.000 0.280 134 Y C 2.389 178.118 175.900 -0.285 0.000 1.163 134 Y CA 2.453 60.293 58.100 -0.433 0.000 1.135 134 Y CB -0.946 37.184 38.460 -0.550 0.000 0.970 134 Y HN 0.113 nan 8.280 nan 0.000 0.498 135 N N 0.227 118.813 118.700 -0.190 0.000 2.270 135 N HA -0.161 4.483 4.740 -0.161 0.000 0.181 135 N C 1.330 176.698 175.510 -0.236 0.000 1.016 135 N CA 1.053 53.962 53.050 -0.234 0.000 0.870 135 N CB -0.369 38.077 38.487 -0.068 0.000 0.979 135 N HN 0.471 nan 8.380 nan 0.000 0.431 136 N N 0.854 119.420 118.700 -0.223 0.000 2.166 136 N HA -0.074 4.569 4.740 -0.161 0.000 0.186 136 N C 1.843 177.176 175.510 -0.294 0.000 1.019 136 N CA 0.592 53.508 53.050 -0.223 0.000 0.856 136 N CB -0.294 38.080 38.487 -0.188 0.000 0.993 136 N HN 0.031 nan 8.380 nan 0.000 0.426 137 V N 1.305 120.958 119.914 -0.436 0.000 2.548 137 V HA -0.091 3.933 4.120 -0.161 0.000 0.249 137 V C 2.080 177.991 176.094 -0.306 0.000 1.055 137 V CA 0.939 62.990 62.300 -0.416 0.000 1.065 137 V CB -0.375 31.113 31.823 -0.558 0.000 0.681 137 V HN 0.234 nan 8.190 nan 0.000 0.462 138 L N 0.682 121.695 121.223 -0.349 0.000 2.622 138 L HA 0.201 4.444 4.340 -0.161 0.000 0.233 138 L C 1.665 178.414 176.870 -0.202 0.000 1.156 138 L CA 0.870 55.532 54.840 -0.295 0.000 0.866 138 L CB -0.730 41.089 42.059 -0.401 0.000 0.980 138 L HN 0.555 nan 8.230 nan 0.000 0.448 139 G N 1.149 109.840 108.800 -0.181 0.000 2.182 139 G HA2 -0.298 3.565 3.960 -0.161 0.000 0.248 139 G HA3 -0.298 3.565 3.960 -0.161 0.000 0.248 139 G C 0.284 175.117 174.900 -0.112 0.000 1.042 139 G CA -0.202 44.821 45.100 -0.128 0.000 0.775 139 G HN 0.495 nan 8.290 nan 0.000 0.501 140 R N -0.069 120.354 120.500 -0.127 0.000 2.983 140 R HA 0.237 4.480 4.340 -0.161 0.000 0.300 140 R C -1.683 174.569 176.300 -0.080 0.000 1.367 140 R CA -1.259 54.783 56.100 -0.096 0.000 1.564 140 R CB 1.392 31.631 30.300 -0.101 0.000 1.314 140 R HN 0.213 nan 8.270 nan 0.000 0.622 141 P HA -0.140 nan 4.420 nan 0.000 0.230 141 P C 0.619 177.896 177.300 -0.038 0.000 1.158 141 P CA 0.950 64.017 63.100 -0.055 0.000 0.769 141 P CB 0.508 32.178 31.700 -0.050 0.000 0.807 142 Q N -0.131 119.648 119.800 -0.036 0.000 2.354 142 Q HA 0.021 4.264 4.340 -0.161 0.000 0.203 142 Q C 1.106 177.093 176.000 -0.021 0.000 0.933 142 Q CA 0.531 56.318 55.803 -0.026 0.000 0.901 142 Q CB -0.076 28.646 28.738 -0.026 0.000 1.007 142 Q HN 0.313 nan 8.270 nan 0.000 0.495 143 K N 1.724 122.110 120.400 -0.023 0.000 2.111 143 K HA 0.018 4.241 4.320 -0.161 0.000 0.249 143 K C 0.446 177.049 176.600 0.005 0.000 1.157 143 K CA 0.155 56.437 56.287 -0.008 0.000 1.048 143 K CB 0.213 32.708 32.500 -0.008 0.000 1.498 143 K HN -0.231 nan 8.250 nan 0.000 0.344 144 K N 1.817 122.219 120.400 0.004 0.000 2.562 144 K HA 0.123 4.346 4.320 -0.161 0.000 0.218 144 K C 0.127 176.729 176.600 0.004 0.000 1.374 144 K CA -0.004 56.287 56.287 0.008 0.000 0.996 144 K CB 0.668 33.167 32.500 -0.000 0.000 1.127 144 K HN 0.349 nan 8.250 nan 0.000 0.603 145 R N 0.957 121.456 120.500 -0.001 0.000 2.641 145 R HA 0.349 4.593 4.340 -0.161 0.000 0.269 145 R C 0.051 176.345 176.300 -0.010 0.000 1.074 145 R CA 0.005 56.097 56.100 -0.012 0.000 1.133 145 R CB 0.550 30.841 30.300 -0.015 0.000 1.029 145 R HN -0.067 nan 8.270 nan 0.000 0.488 146 I N 3.385 123.929 120.570 -0.044 0.000 2.406 146 I HA 0.302 4.375 4.170 -0.161 0.000 0.290 146 I C -0.218 175.842 176.117 -0.095 0.000 0.999 146 I CA -0.625 60.631 61.300 -0.074 0.000 1.124 146 I CB 1.660 39.581 38.000 -0.132 0.000 1.289 146 I HN 0.259 nan 8.210 nan 0.000 0.441 147 I N 7.271 127.831 120.570 -0.016 0.000 2.354 147 I HA 0.499 4.572 4.170 -0.161 0.000 0.292 147 I C 0.200 176.254 176.117 -0.104 0.000 0.989 147 I CA -0.512 60.813 61.300 0.041 0.000 1.188 147 I CB 1.328 39.546 38.000 0.364 0.000 1.342 147 I HN 0.316 nan 8.210 nan 0.000 0.457 148 V N 4.831 124.588 119.914 -0.262 0.000 3.105 148 V HA 0.746 4.769 4.120 -0.161 0.000 0.311 148 V C -0.537 175.488 176.094 -0.114 0.000 1.282 148 V CA -1.090 61.015 62.300 -0.326 0.000 1.065 148 V CB 2.192 33.738 31.823 -0.462 0.000 1.136 148 V HN 0.682 nan 8.190 nan 0.000 0.469 149 R N -1.190 119.326 120.500 0.027 0.000 2.750 149 R HA 0.628 4.871 4.340 -0.161 0.000 0.281 149 R C -1.295 175.187 176.300 0.304 0.000 0.972 149 R CA -0.586 55.617 56.100 0.172 0.000 0.912 149 R CB 1.256 31.646 30.300 0.150 0.000 1.187 149 R HN 0.758 nan 8.270 nan 0.000 0.464 150 Y N 2.011 122.540 120.300 0.381 0.000 2.652 150 Y HA -0.164 4.290 4.550 -0.161 0.000 0.344 150 Y C 0.717 176.696 175.900 0.131 0.000 1.254 150 Y CA 1.098 59.322 58.100 0.208 0.000 1.480 150 Y CB 0.446 38.967 38.460 0.101 0.000 1.345 150 Y HN 0.732 nan 8.280 nan 0.000 0.617 151 D N -1.033 119.515 120.400 0.247 0.000 2.880 151 D HA -0.168 4.375 4.640 -0.161 0.000 0.198 151 D C 0.475 176.844 176.300 0.115 0.000 1.059 151 D CA 1.271 55.352 54.000 0.134 0.000 1.019 151 D CB -1.466 39.394 40.800 0.099 0.000 1.112 151 D HN 0.763 nan 8.370 nan 0.000 0.424 152 G N -0.362 108.527 108.800 0.148 0.000 2.527 152 G HA2 0.362 4.225 3.960 -0.161 0.000 0.248 152 G HA3 0.362 4.225 3.960 -0.161 0.000 0.248 152 G C -0.898 174.043 174.900 0.069 0.000 1.231 152 G CA -0.212 44.926 45.100 0.063 0.000 0.838 152 G HN 0.196 nan 8.290 nan 0.000 0.570 153 Y N 0.492 120.603 120.300 -0.315 0.000 2.373 153 Y HA 0.459 4.907 4.550 -0.169 0.000 0.336 153 Y C 0.447 176.028 175.900 -0.532 0.000 0.979 153 Y CA -0.858 57.100 58.100 -0.236 0.000 1.080 153 Y CB 1.685 40.077 38.460 -0.114 0.000 1.190 153 Y HN 0.637 nan 8.280 nan 0.000 0.446 154 H N 3.407 122.180 119.070 -0.495 0.000 3.398 154 H HA 0.460 4.915 4.556 -0.167 0.000 0.260 154 H C 0.564 175.674 175.328 -0.363 0.000 1.189 154 H CA 0.487 56.358 56.048 -0.295 0.000 1.145 154 H CB 1.438 31.095 29.762 -0.176 0.000 1.599 154 H HN 0.849 nan 8.280 nan 0.000 0.615 155 G N 0.087 108.455 108.800 -0.720 0.000 2.357 155 G HA2 -0.037 3.826 3.960 -0.161 0.000 0.289 155 G HA3 -0.037 3.826 3.960 -0.161 0.000 0.289 155 G C -0.487 174.263 174.900 -0.250 0.000 1.302 155 G CA 0.036 44.938 45.100 -0.329 0.000 0.936 155 G HN -0.005 nan 8.290 nan 0.000 0.513 156 S N -0.667 115.007 115.700 -0.044 0.000 2.819 156 S HA 0.386 4.759 4.470 -0.161 0.000 0.249 156 S C 1.084 175.664 174.600 -0.034 0.000 1.030 156 S CA 1.163 59.349 58.200 -0.023 0.000 1.052 156 S CB -0.521 62.717 63.200 0.063 0.000 1.017 156 S HN 1.629 nan 8.310 nan 0.000 0.576 157 T N -0.706 113.837 114.554 -0.018 0.000 2.860 157 T HA 0.616 4.870 4.350 -0.161 0.000 0.299 157 T C 1.629 176.310 174.700 -0.032 0.000 1.045 157 T CA 0.036 62.136 62.100 -0.000 0.000 1.071 157 T CB 1.135 70.025 68.868 0.037 0.000 0.985 157 T HN 0.154 nan 8.240 nan 0.000 0.537 158 A N 1.280 124.090 122.820 -0.016 0.000 1.917 158 A HA -0.042 4.181 4.320 -0.161 0.000 0.219 158 A C 2.142 179.707 177.584 -0.031 0.000 1.182 158 A CA 1.752 53.773 52.037 -0.028 0.000 0.633 158 A CB -0.986 18.018 19.000 0.006 0.000 0.819 158 A HN 0.837 nan 8.150 nan 0.000 0.448 159 L N 0.208 121.422 121.223 -0.014 0.000 2.072 159 L HA -0.082 4.162 4.340 -0.161 0.000 0.205 159 L C 2.736 179.584 176.870 -0.037 0.000 1.079 159 L CA 2.882 57.710 54.840 -0.020 0.000 0.752 159 L CB -0.936 41.121 42.059 -0.003 0.000 0.906 159 L HN 0.556 nan 8.230 nan 0.000 0.436 160 T N -3.090 111.443 114.554 -0.036 0.000 2.904 160 T HA -0.017 4.236 4.350 -0.161 0.000 0.267 160 T C 1.892 176.544 174.700 -0.081 0.000 1.059 160 T CA 0.808 62.876 62.100 -0.054 0.000 1.137 160 T CB -0.772 68.067 68.868 -0.050 0.000 0.879 160 T HN 0.321 nan 8.240 nan 0.000 0.467 161 A N 1.816 124.582 122.820 -0.090 0.000 1.930 161 A HA 0.396 4.619 4.320 -0.161 0.000 0.217 161 A C 2.738 180.321 177.584 -0.002 0.000 1.175 161 A CA 1.548 53.535 52.037 -0.083 0.000 0.627 161 A CB -1.239 17.674 19.000 -0.144 0.000 0.815 161 A HN 0.710 nan 8.150 nan 0.000 0.443 162 A N -1.549 121.252 122.820 -0.031 0.000 2.066 162 A HA -0.070 4.153 4.320 -0.161 0.000 0.218 162 A C 1.978 179.626 177.584 0.107 0.000 1.157 162 A CA 1.433 53.458 52.037 -0.021 0.000 0.670 162 A CB -0.910 18.055 19.000 -0.057 0.000 0.804 162 A HN 0.571 nan 8.150 nan 0.000 0.453 163 C N -0.527 118.805 119.300 0.053 0.000 2.618 163 C HA 0.148 4.511 4.460 -0.161 0.000 0.264 163 C C 1.098 176.236 174.990 0.246 0.000 1.334 163 C CA 0.004 59.024 59.018 0.003 0.000 1.731 163 C CB -1.274 26.386 27.740 -0.134 0.000 1.852 163 C HN 0.440 nan 8.230 nan 0.000 0.566 164 T N 0.708 115.465 114.554 0.338 0.000 2.761 164 T HA 0.345 4.598 4.350 -0.161 0.000 0.296 164 T C 1.207 176.320 174.700 0.688 0.000 0.934 164 T CA 0.280 62.606 62.100 0.377 0.000 1.091 164 T CB 1.240 70.169 68.868 0.102 0.000 0.896 164 T HN 0.506 nan 8.240 nan 0.000 0.515 165 G N 2.949 112.086 108.800 0.562 0.000 3.141 165 G HA2 0.002 3.865 3.960 -0.161 0.000 0.218 165 G HA3 0.002 3.865 3.960 -0.161 0.000 0.218 165 G C 0.755 175.689 174.900 0.058 0.000 1.170 165 G CA -0.306 45.020 45.100 0.377 0.000 0.769 165 G HN 0.443 nan 8.290 nan 0.000 0.546 166 R N 1.708 122.264 120.500 0.092 0.000 2.609 166 R HA 0.072 4.315 4.340 -0.161 0.000 0.271 166 R C 1.591 177.692 176.300 -0.332 0.000 1.403 166 R CA 0.450 56.533 56.100 -0.029 0.000 1.138 166 R CB 0.013 30.404 30.300 0.152 0.000 1.142 166 R HN 0.337 nan 8.270 nan 0.000 0.559 167 T N -1.833 112.292 114.554 -0.715 0.000 3.025 167 T HA -0.093 4.160 4.350 -0.161 0.000 0.270 167 T C 1.908 176.347 174.700 -0.435 0.000 1.126 167 T CA 1.099 62.473 62.100 -1.209 0.000 1.105 167 T CB 0.120 68.311 68.868 -1.128 0.000 0.884 167 T HN 0.520 nan 8.240 nan 0.000 0.522 168 G N 1.527 110.208 108.800 -0.197 0.000 2.443 168 G HA2 -0.162 3.701 3.960 -0.161 0.000 0.219 168 G HA3 -0.162 3.701 3.960 -0.161 0.000 0.219 168 G C 1.568 176.524 174.900 0.095 0.000 1.131 168 G CA 0.310 45.394 45.100 -0.027 0.000 0.775 168 G HN 0.498 nan 8.290 nan 0.000 0.547 169 N N -0.522 118.268 118.700 0.150 0.000 2.463 169 N HA -0.001 4.643 4.740 -0.161 0.000 0.181 169 N C 1.433 177.244 175.510 0.503 0.000 1.078 169 N CA 0.220 53.453 53.050 0.306 0.000 0.902 169 N CB -0.109 38.571 38.487 0.321 0.000 0.970 169 N HN 0.423 nan 8.380 nan 0.000 0.451 170 W N 1.205 122.614 121.300 0.181 0.000 2.443 170 W HA 0.170 4.731 4.660 -0.165 0.000 0.296 170 W C -1.411 175.251 176.519 0.237 0.000 1.202 170 W CA -0.270 57.196 57.345 0.201 0.000 1.312 170 W CB -1.712 27.814 29.460 0.111 0.000 1.120 170 W HN -0.052 nan 8.180 nan 0.000 0.536 171 P HA -0.029 nan 4.420 nan 0.000 0.265 171 P C 0.331 177.682 177.300 0.086 0.000 1.193 171 P CA 1.037 64.261 63.100 0.207 0.000 0.765 171 P CB 0.214 31.997 31.700 0.138 0.000 0.823 172 N N -0.699 117.990 118.700 -0.020 0.000 2.828 172 N HA -0.186 4.457 4.740 -0.161 0.000 0.248 172 N C -0.713 174.537 175.510 -0.434 0.000 1.044 172 N CA 1.184 54.104 53.050 -0.216 0.000 0.851 172 N CB -1.561 36.751 38.487 -0.292 0.000 1.136 172 N HN 0.314 nan 8.380 nan 0.000 0.572 173 F N 0.699 120.682 119.950 0.055 0.000 2.546 173 F HA 0.329 4.765 4.527 -0.151 0.000 0.320 173 F C 0.423 176.210 175.800 -0.022 0.000 1.076 173 F CA -1.083 56.931 58.000 0.024 0.000 0.928 173 F CB 1.039 40.062 39.000 0.039 0.000 1.189 173 F HN -0.291 nan 8.300 nan 0.000 0.465 174 D N 3.587 124.087 120.400 0.166 0.000 2.558 174 D HA 0.186 4.729 4.640 -0.161 0.000 0.221 174 D C 1.344 177.626 176.300 -0.031 0.000 1.143 174 D CA 0.270 54.297 54.000 0.044 0.000 1.010 174 D CB 0.308 41.132 40.800 0.040 0.000 1.068 174 D HN 0.242 nan 8.370 nan 0.000 0.511 175 I N 0.559 121.042 120.570 -0.147 0.000 2.277 175 I HA -0.054 4.019 4.170 -0.161 0.000 0.243 175 I C 1.369 177.299 176.117 -0.313 0.000 1.094 175 I CA 0.403 61.488 61.300 -0.358 0.000 1.393 175 I CB -0.979 36.461 38.000 -0.933 0.000 1.078 175 I HN 0.109 nan 8.210 nan 0.000 0.417 176 A N 2.587 125.239 122.820 -0.280 0.000 2.546 176 A HA 0.251 4.475 4.320 -0.161 0.000 0.243 176 A C 0.267 177.814 177.584 -0.061 0.000 1.063 176 A CA 0.209 52.160 52.037 -0.144 0.000 0.757 176 A CB -0.261 18.692 19.000 -0.079 0.000 0.991 176 A HN 0.586 nan 8.150 nan 0.000 0.503 177 Q N 0.775 120.561 119.800 -0.023 0.000 2.472 177 Q HA 0.337 4.580 4.340 -0.161 0.000 0.281 177 Q C -0.406 175.596 176.000 0.003 0.000 0.997 177 Q CA -0.488 55.309 55.803 -0.011 0.000 0.828 177 Q CB 0.980 29.705 28.738 -0.022 0.000 1.443 177 Q HN 0.479 nan 8.270 nan 0.000 0.390 178 D N 0.713 121.115 120.400 0.003 0.000 2.219 178 D HA -0.129 4.415 4.640 -0.161 0.000 0.205 178 D C 1.670 177.968 176.300 -0.004 0.000 0.970 178 D CA 1.330 55.334 54.000 0.007 0.000 0.851 178 D CB 0.380 41.183 40.800 0.006 0.000 0.943 178 D HN 0.563 nan 8.370 nan 0.000 0.488 179 R N -0.567 119.924 120.500 -0.015 0.000 2.189 179 R HA 0.064 4.307 4.340 -0.161 0.000 0.223 179 R C -0.002 176.268 176.300 -0.050 0.000 1.092 179 R CA 0.585 56.669 56.100 -0.027 0.000 0.989 179 R CB 0.083 30.367 30.300 -0.027 0.000 0.876 179 R HN 0.238 nan 8.270 nan 0.000 0.457 180 I N 0.162 120.694 120.570 -0.064 0.000 2.406 180 I HA 0.158 4.232 4.170 -0.161 0.000 0.290 180 I C -0.582 175.450 176.117 -0.142 0.000 0.999 180 I CA -0.504 60.707 61.300 -0.147 0.000 1.124 180 I CB 2.067 39.950 38.000 -0.194 0.000 1.289 180 I HN -0.127 nan 8.210 nan 0.000 0.441 181 S N 5.663 121.242 115.700 -0.202 0.000 2.500 181 S HA 0.657 5.031 4.470 -0.161 0.000 0.301 181 S C -1.007 173.443 174.600 -0.250 0.000 1.092 181 S CA -0.436 57.705 58.200 -0.098 0.000 1.030 181 S CB 0.706 63.909 63.200 0.005 0.000 1.031 181 S HN 0.305 nan 8.310 nan 0.000 0.483 182 F N 4.335 124.255 119.950 -0.050 0.000 2.404 182 F HA 0.478 4.906 4.527 -0.164 0.000 0.354 182 F C 0.433 176.185 175.800 -0.081 0.000 1.122 182 F CA -0.633 57.235 58.000 -0.220 0.000 1.080 182 F CB 0.916 39.473 39.000 -0.739 0.000 1.131 182 F HN 0.361 nan 8.300 nan 0.000 0.471 183 L N 1.591 122.907 121.223 0.156 0.000 2.479 183 L HA 0.362 4.606 4.340 -0.161 0.000 0.249 183 L C 0.619 177.696 176.870 0.344 0.000 1.178 183 L CA -0.737 54.259 54.840 0.259 0.000 0.811 183 L CB 0.520 42.754 42.059 0.292 0.000 1.187 183 L HN 0.482 nan 8.230 nan 0.000 0.480 184 S N 0.163 116.083 115.700 0.367 0.000 2.562 184 S HA -0.003 4.370 4.470 -0.161 0.000 0.281 184 S C 0.170 174.982 174.600 0.354 0.000 1.333 184 S CA -0.372 58.068 58.200 0.400 0.000 1.052 184 S CB 0.950 64.337 63.200 0.311 0.000 0.884 184 S HN 0.594 nan 8.310 nan 0.000 0.506 185 S N 3.305 119.236 115.700 0.385 0.000 2.546 185 S HA 0.107 4.481 4.470 -0.161 0.000 0.290 185 S C -2.057 172.691 174.600 0.246 0.000 1.290 185 S CA -1.130 57.242 58.200 0.287 0.000 1.069 185 S CB 0.190 63.573 63.200 0.306 0.000 0.846 185 S HN 0.431 nan 8.310 nan 0.000 0.495 186 P HA 0.153 nan 4.420 nan 0.000 0.220 186 P C -0.749 176.611 177.300 0.100 0.000 1.778 186 P CA -0.322 62.754 63.100 -0.040 0.000 0.912 186 P CB -0.634 30.718 31.700 -0.579 0.000 1.861 187 N N 1.966 120.792 118.700 0.210 0.000 2.420 187 N HA 0.158 4.801 4.740 -0.161 0.000 0.249 187 N C -1.555 173.916 175.510 -0.065 0.000 1.033 187 N CA -2.460 50.559 53.050 -0.051 0.000 0.944 187 N CB 0.953 39.159 38.487 -0.470 0.000 1.113 187 N HN -0.091 nan 8.380 nan 0.000 0.502 188 P HA -0.187 nan 4.420 nan 0.000 0.217 188 P C 0.573 177.696 177.300 -0.295 0.000 1.148 188 P CA 1.431 64.452 63.100 -0.133 0.000 0.834 188 P CB 0.135 31.817 31.700 -0.031 0.000 0.783 189 R N -1.651 118.689 120.500 -0.268 0.000 2.319 189 R HA 0.037 4.280 4.340 -0.161 0.000 0.204 189 R C 0.850 177.056 176.300 -0.157 0.000 0.954 189 R CA 0.647 56.620 56.100 -0.212 0.000 1.066 189 R CB -1.176 29.042 30.300 -0.137 0.000 0.991 189 R HN 0.429 nan 8.270 nan 0.000 0.486 190 H N -0.168 118.708 119.070 -0.324 0.000 2.586 190 H HA 0.286 4.745 4.556 -0.162 0.000 0.273 190 H C 1.780 176.779 175.328 -0.548 0.000 0.997 190 H CA 0.053 55.922 56.048 -0.299 0.000 1.177 190 H CB 0.809 30.527 29.762 -0.073 0.000 1.471 190 H HN 0.352 nan 8.280 nan 0.000 0.538 191 A N 1.085 123.427 122.820 -0.797 0.000 1.972 191 A HA 0.059 4.282 4.320 -0.161 0.000 0.219 191 A C 2.084 179.548 177.584 -0.200 0.000 1.169 191 A CA 1.249 52.854 52.037 -0.721 0.000 0.635 191 A CB -0.776 17.872 19.000 -0.586 0.000 0.810 191 A HN 0.582 nan 8.150 nan 0.000 0.446 192 G N -0.124 108.594 108.800 -0.138 0.000 2.596 192 G HA2 -0.416 3.447 3.960 -0.161 0.000 0.304 192 G HA3 -0.416 3.447 3.960 -0.161 0.000 0.304 192 G C 0.588 175.470 174.900 -0.029 0.000 1.189 192 G CA 0.487 45.556 45.100 -0.052 0.000 0.986 192 G HN 0.511 nan 8.290 nan 0.000 0.548 193 N N 1.905 120.604 118.700 -0.001 0.000 2.515 193 N HA 0.047 4.691 4.740 -0.161 0.000 0.185 193 N C 1.210 176.735 175.510 0.025 0.000 1.109 193 N CA 0.817 53.873 53.050 0.011 0.000 0.903 193 N CB -0.041 38.458 38.487 0.020 0.000 0.969 193 N HN 0.559 nan 8.380 nan 0.000 0.450 194 R N 0.473 120.993 120.500 0.033 0.000 2.500 194 R HA 0.295 4.538 4.340 -0.161 0.000 0.277 194 R C 0.645 176.983 176.300 0.064 0.000 1.026 194 R CA -0.473 55.669 56.100 0.071 0.000 1.058 194 R CB 0.887 31.268 30.300 0.135 0.000 1.078 194 R HN 0.058 nan 8.270 nan 0.000 0.509 195 S N 0.926 116.676 115.700 0.085 0.000 2.593 195 S HA -0.011 4.362 4.470 -0.161 0.000 0.269 195 S C 0.973 175.658 174.600 0.141 0.000 1.334 195 S CA -0.639 57.613 58.200 0.087 0.000 1.015 195 S CB 1.184 64.433 63.200 0.080 0.000 0.912 195 S HN 0.524 nan 8.310 nan 0.000 0.541 196 Q N 1.246 121.126 119.800 0.133 0.000 2.135 196 Q HA -0.149 4.094 4.340 -0.161 0.000 0.204 196 Q C 1.952 178.096 176.000 0.240 0.000 0.981 196 Q CA 2.050 57.977 55.803 0.206 0.000 0.856 196 Q CB -0.606 28.222 28.738 0.149 0.000 0.902 196 Q HN 0.892 nan 8.270 nan 0.000 0.425 197 E N 0.705 121.005 120.200 0.165 0.000 2.072 197 E HA -0.097 4.156 4.350 -0.161 0.000 0.191 197 E C 1.871 178.557 176.600 0.143 0.000 0.985 197 E CA 1.254 57.738 56.400 0.140 0.000 0.801 197 E CB -0.309 29.453 29.700 0.103 0.000 0.750 197 E HN 0.361 nan 8.360 nan 0.000 0.452 198 A N 0.516 123.427 122.820 0.151 0.000 1.929 198 A HA -0.120 4.103 4.320 -0.161 0.000 0.216 198 A C 2.017 179.720 177.584 0.199 0.000 1.176 198 A CA 0.948 53.072 52.037 0.146 0.000 0.628 198 A CB -0.701 18.375 19.000 0.127 0.000 0.816 198 A HN 0.318 nan 8.150 nan 0.000 0.444 199 F N 0.454 120.456 119.950 0.087 0.000 2.126 199 F HA -0.166 4.264 4.527 -0.162 0.000 0.299 199 F C 1.787 177.669 175.800 0.136 0.000 1.096 199 F CA 1.657 59.720 58.000 0.105 0.000 1.255 199 F CB -0.440 38.618 39.000 0.097 0.000 0.997 199 F HN 0.206 nan 8.300 nan 0.000 0.479 200 L N 0.768 122.019 121.223 0.048 0.000 2.046 200 L HA -0.195 4.048 4.340 -0.161 0.000 0.208 200 L C 1.951 178.837 176.870 0.026 0.000 1.077 200 L CA 2.063 56.901 54.840 -0.003 0.000 0.747 200 L CB -1.232 40.895 42.059 0.114 0.000 0.896 200 L HN 0.036 nan 8.230 nan 0.000 0.432 201 D N -0.194 120.241 120.400 0.058 0.000 2.149 201 D HA -0.187 4.357 4.640 -0.161 0.000 0.198 201 D C 1.755 178.077 176.300 0.037 0.000 0.990 201 D CA 1.442 55.474 54.000 0.052 0.000 0.839 201 D CB -0.167 40.670 40.800 0.062 0.000 0.948 201 D HN 0.428 nan 8.370 nan 0.000 0.460 202 D N -0.461 119.958 120.400 0.032 0.000 2.183 202 D HA -0.068 4.475 4.640 -0.161 0.000 0.203 202 D C 2.060 178.371 176.300 0.017 0.000 0.969 202 D CA 0.141 54.163 54.000 0.037 0.000 0.842 202 D CB -0.040 40.812 40.800 0.087 0.000 0.957 202 D HN 0.092 nan 8.370 nan 0.000 0.484 203 L N 0.465 121.662 121.223 -0.045 0.000 2.027 203 L HA -0.097 4.146 4.340 -0.161 0.000 0.206 203 L C 2.483 179.462 176.870 0.180 0.000 1.074 203 L CA 0.966 55.843 54.840 0.061 0.000 0.745 203 L CB -1.008 41.065 42.059 0.023 0.000 0.898 203 L HN -0.058 nan 8.230 nan 0.000 0.433 204 V N -0.635 119.352 119.914 0.122 0.000 2.287 204 V HA -0.335 3.689 4.120 -0.161 0.000 0.248 204 V C 2.578 178.623 176.094 -0.081 0.000 1.053 204 V CA 1.840 64.115 62.300 -0.042 0.000 1.027 204 V CB -0.581 31.239 31.823 -0.005 0.000 0.646 204 V HN 0.569 nan 8.190 nan 0.000 0.447 205 Q N -0.264 119.525 119.800 -0.020 0.000 2.084 205 Q HA -0.272 3.971 4.340 -0.161 0.000 0.202 205 Q C 2.370 178.363 176.000 -0.010 0.000 0.978 205 Q CA 2.037 57.826 55.803 -0.023 0.000 0.844 205 Q CB -0.115 28.625 28.738 0.004 0.000 0.898 205 Q HN 0.767 nan 8.270 nan 0.000 0.426 206 E N -0.523 119.702 120.200 0.041 0.000 2.085 206 E HA -0.208 4.046 4.350 -0.161 0.000 0.194 206 E C 1.774 178.428 176.600 0.091 0.000 0.994 206 E CA 1.023 57.470 56.400 0.079 0.000 0.801 206 E CB -0.195 29.585 29.700 0.133 0.000 0.743 206 E HN 0.344 nan 8.360 nan 0.000 0.453 207 F N 2.117 121.972 119.950 -0.158 0.000 2.102 207 F HA -0.131 4.300 4.527 -0.161 0.000 0.298 207 F C 1.975 177.605 175.800 -0.283 0.000 1.105 207 F CA 1.739 59.560 58.000 -0.299 0.000 1.239 207 F CB -0.407 38.121 39.000 -0.787 0.000 0.991 207 F HN 0.026 nan 8.300 nan 0.000 0.474 208 E N -0.254 119.748 120.200 -0.330 0.000 2.085 208 E HA -0.229 4.024 4.350 -0.161 0.000 0.194 208 E C 1.850 178.296 176.600 -0.257 0.000 0.994 208 E CA 1.454 57.636 56.400 -0.363 0.000 0.801 208 E CB -0.223 29.345 29.700 -0.220 0.000 0.743 208 E HN 0.411 nan 8.360 nan 0.000 0.453 209 D N 0.064 120.376 120.400 -0.145 0.000 2.144 209 D HA -0.137 4.406 4.640 -0.161 0.000 0.200 209 D C 1.957 178.199 176.300 -0.097 0.000 0.978 209 D CA 0.818 54.763 54.000 -0.093 0.000 0.833 209 D CB -0.145 40.635 40.800 -0.034 0.000 0.961 209 D HN -0.050 nan 8.370 nan 0.000 0.470 210 R N 0.875 121.324 120.500 -0.086 0.000 2.073 210 R HA -0.021 4.222 4.340 -0.161 0.000 0.234 210 R C 2.248 178.461 176.300 -0.145 0.000 1.134 210 R CA 0.908 56.974 56.100 -0.058 0.000 0.952 210 R CB -0.739 29.584 30.300 0.039 0.000 0.850 210 R HN 0.174 nan 8.270 nan 0.000 0.433 211 I N 0.340 120.729 120.570 -0.301 0.000 2.163 211 I HA -0.274 3.799 4.170 -0.161 0.000 0.243 211 I C 2.463 178.398 176.117 -0.304 0.000 1.085 211 I CA 1.906 62.963 61.300 -0.405 0.000 1.347 211 I CB -0.427 37.134 38.000 -0.731 0.000 1.044 211 I HN 0.415 nan 8.210 nan 0.000 0.408 212 E N 0.258 120.309 120.200 -0.249 0.000 2.106 212 E HA -0.219 4.035 4.350 -0.161 0.000 0.192 212 E C 2.293 178.829 176.600 -0.106 0.000 0.984 212 E CA 1.287 57.589 56.400 -0.163 0.000 0.806 212 E CB 0.077 29.703 29.700 -0.124 0.000 0.750 212 E HN 0.293 nan 8.360 nan 0.000 0.458 213 S N -0.076 115.571 115.700 -0.089 0.000 2.368 213 S HA -0.046 4.328 4.470 -0.161 0.000 0.224 213 S C 1.911 176.482 174.600 -0.048 0.000 1.029 213 S CA 0.706 58.875 58.200 -0.051 0.000 0.988 213 S CB -0.054 63.129 63.200 -0.029 0.000 0.838 213 S HN 0.276 nan 8.310 nan 0.000 0.462 214 L N 0.333 121.518 121.223 -0.063 0.000 2.209 214 L HA 0.256 4.500 4.340 -0.161 0.000 0.207 214 L C 1.128 177.960 176.870 -0.064 0.000 1.094 214 L CA 0.424 55.232 54.840 -0.053 0.000 0.790 214 L CB -0.656 41.371 42.059 -0.053 0.000 0.932 214 L HN 0.537 nan 8.230 nan 0.000 0.447 215 G N 0.109 108.852 108.800 -0.095 0.000 3.338 215 G HA2 -0.114 3.750 3.960 -0.161 0.000 0.686 215 G HA3 -0.114 3.750 3.960 -0.161 0.000 0.686 215 G C -2.113 172.715 174.900 -0.120 0.000 1.053 215 G CA -0.467 44.577 45.100 -0.094 0.000 0.852 215 G HN -0.063 nan 8.290 nan 0.000 0.545 216 P HA -0.088 nan 4.420 nan 0.000 0.216 216 P C 0.969 178.229 177.300 -0.066 0.000 1.150 216 P CA 1.532 64.524 63.100 -0.179 0.000 0.843 216 P CB 0.165 31.775 31.700 -0.150 0.000 0.787 217 D N -0.877 119.499 120.400 -0.040 0.000 2.378 217 D HA -0.054 4.489 4.640 -0.161 0.000 0.227 217 D C 1.632 177.917 176.300 -0.025 0.000 1.012 217 D CA 1.197 55.184 54.000 -0.021 0.000 0.905 217 D CB -0.586 40.202 40.800 -0.020 0.000 0.895 217 D HN 0.339 nan 8.370 nan 0.000 0.532 218 T N -2.499 112.035 114.554 -0.034 0.000 3.069 218 T HA 0.229 4.483 4.350 -0.161 0.000 0.252 218 T C 0.796 175.485 174.700 -0.019 0.000 1.053 218 T CA -0.268 61.816 62.100 -0.027 0.000 0.964 218 T CB 0.118 68.968 68.868 -0.030 0.000 1.005 218 T HN -0.052 nan 8.240 nan 0.000 0.532 219 I N 1.624 122.183 120.570 -0.018 0.000 2.330 219 I HA 0.585 4.658 4.170 -0.161 0.000 0.289 219 I C 1.229 177.370 176.117 0.039 0.000 1.001 219 I CA -0.956 60.345 61.300 0.002 0.000 1.193 219 I CB 1.690 39.678 38.000 -0.020 0.000 1.345 219 I HN 0.108 nan 8.210 nan 0.000 0.461 220 A N 5.189 128.039 122.820 0.051 0.000 1.887 220 A HA 0.647 4.870 4.320 -0.161 0.000 0.212 220 A C 1.012 178.656 177.584 0.099 0.000 1.198 220 A CA 0.826 52.912 52.037 0.083 0.000 0.628 220 A CB 0.168 19.211 19.000 0.071 0.000 0.847 220 A HN 0.713 nan 8.150 nan 0.000 0.449 221 A N -1.433 121.435 122.820 0.081 0.000 2.515 221 A HA 0.641 4.864 4.320 -0.161 0.000 0.298 221 A C -1.308 176.351 177.584 0.124 0.000 1.059 221 A CA -0.425 51.660 52.037 0.080 0.000 0.698 221 A CB 0.801 19.808 19.000 0.011 0.000 1.289 221 A HN 0.704 nan 8.150 nan 0.000 0.404 222 F N 2.345 122.265 119.950 -0.051 0.000 2.449 222 F HA 0.673 5.106 4.527 -0.156 0.000 0.342 222 F C -1.085 174.540 175.800 -0.292 0.000 1.127 222 F CA -0.964 56.950 58.000 -0.143 0.000 0.975 222 F CB 1.418 40.351 39.000 -0.112 0.000 1.146 222 F HN 0.542 nan 8.300 nan 0.000 0.444 223 L N 6.908 127.574 121.223 -0.928 0.000 2.325 223 L HA 0.905 5.149 4.340 -0.161 0.000 0.281 223 L C -1.456 174.823 176.870 -0.985 0.000 1.004 223 L CA -0.405 53.930 54.840 -0.842 0.000 0.823 223 L CB 1.371 43.018 42.059 -0.686 0.000 1.236 223 L HN 0.726 nan 8.230 nan 0.000 0.415 224 A N 4.006 126.429 122.820 -0.661 0.000 2.491 224 A HA 0.562 4.785 4.320 -0.161 0.000 0.293 224 A C -0.889 176.685 177.584 -0.017 0.000 1.047 224 A CA -0.668 51.150 52.037 -0.364 0.000 0.735 224 A CB 0.758 19.391 19.000 -0.611 0.000 1.281 224 A HN 0.733 nan 8.150 nan 0.000 0.398 225 E N 3.017 123.252 120.200 0.059 0.000 2.413 225 E HA 0.144 4.398 4.350 -0.161 0.000 0.263 225 E C -1.551 175.025 176.600 -0.040 0.000 1.015 225 E CA -1.374 55.018 56.400 -0.014 0.000 0.916 225 E CB 0.793 30.421 29.700 -0.120 0.000 0.947 225 E HN 0.406 nan 8.360 nan 0.000 0.440 226 P HA -0.117 nan 4.420 nan 0.000 0.215 226 P C 0.005 177.052 177.300 -0.421 0.000 1.157 226 P CA 1.208 64.159 63.100 -0.248 0.000 0.863 226 P CB 0.035 31.492 31.700 -0.405 0.000 0.787 227 I N -5.379 114.989 120.570 -0.336 0.000 2.646 227 I HA 0.412 4.485 4.170 -0.161 0.000 0.299 227 I C -0.843 175.161 176.117 -0.188 0.000 1.036 227 I CA -1.454 59.700 61.300 -0.243 0.000 1.074 227 I CB 1.518 39.431 38.000 -0.145 0.000 1.258 227 I HN -0.407 nan 8.210 nan 0.000 0.430 228 L N 5.563 126.692 121.223 -0.158 0.000 2.356 228 L HA 0.551 4.794 4.340 -0.161 0.000 0.282 228 L C 1.291 178.084 176.870 -0.128 0.000 1.132 228 L CA 0.392 55.151 54.840 -0.136 0.000 0.923 228 L CB 0.265 42.268 42.059 -0.093 0.000 1.278 228 L HN 0.944 nan 8.230 nan 0.000 0.436 229 A N 2.187 124.867 122.820 -0.234 0.000 1.824 229 A HA -0.154 4.069 4.320 -0.161 0.000 0.215 229 A C 2.232 179.781 177.584 -0.059 0.000 1.209 229 A CA 1.734 53.552 52.037 -0.366 0.000 0.614 229 A CB -0.759 17.622 19.000 -1.030 0.000 0.852 229 A HN 0.671 nan 8.150 nan 0.000 0.447 230 S N -0.513 115.170 115.700 -0.028 0.000 2.507 230 S HA 0.100 4.473 4.470 -0.161 0.000 0.235 230 S C 1.729 176.370 174.600 0.069 0.000 0.988 230 S CA 1.065 59.351 58.200 0.144 0.000 0.944 230 S CB -0.704 62.495 63.200 -0.002 0.000 0.762 230 S HN 0.776 nan 8.310 nan 0.000 0.526 231 G N 0.907 109.728 108.800 0.035 0.000 2.598 231 G HA2 0.396 4.260 3.960 -0.161 0.000 0.215 231 G HA3 0.396 4.260 3.960 -0.161 0.000 0.215 231 G C 0.897 175.816 174.900 0.033 0.000 1.131 231 G CA 0.120 45.242 45.100 0.035 0.000 0.785 231 G HN 1.440 nan 8.290 nan 0.000 0.539 232 G N -0.976 107.855 108.800 0.051 0.000 2.244 232 G HA2 0.114 3.977 3.960 -0.161 0.000 0.163 232 G HA3 0.114 3.977 3.960 -0.161 0.000 0.163 232 G C 0.303 175.234 174.900 0.051 0.000 1.064 232 G CA -0.229 44.904 45.100 0.055 0.000 0.757 232 G HN 1.192 nan 8.290 nan 0.000 0.484 233 V N -0.804 119.153 119.914 0.071 0.000 5.915 233 V HA -0.262 3.762 4.120 -0.161 0.000 0.250 233 V C 0.866 176.968 176.094 0.013 0.000 0.647 233 V CA 1.540 63.874 62.300 0.057 0.000 0.573 233 V CB -1.577 30.315 31.823 0.115 0.000 0.266 233 V HN 0.689 nan 8.190 nan 0.000 0.580 234 I N 2.654 123.209 120.570 -0.025 0.000 2.304 234 I HA 0.463 4.536 4.170 -0.161 0.000 0.291 234 I C 0.299 176.374 176.117 -0.070 0.000 1.018 234 I CA -0.220 61.049 61.300 -0.051 0.000 1.260 234 I CB 1.233 39.192 38.000 -0.068 0.000 1.390 234 I HN 0.298 nan 8.210 nan 0.000 0.475 235 I N 8.836 129.384 120.570 -0.036 0.000 2.312 235 I HA 0.326 4.399 4.170 -0.161 0.000 0.290 235 I C -2.185 173.909 176.117 -0.039 0.000 1.008 235 I CA -1.983 59.309 61.300 -0.014 0.000 1.226 235 I CB 0.953 39.006 38.000 0.088 0.000 1.371 235 I HN 0.261 nan 8.210 nan 0.000 0.468 236 P HA 0.147 nan 4.420 nan 0.000 0.269 236 P C -2.465 174.835 177.300 -0.000 0.000 1.215 236 P CA -0.994 61.949 63.100 -0.261 0.000 0.780 236 P CB -0.257 30.964 31.700 -0.799 0.000 0.898 237 P HA 0.044 nan 4.420 nan 0.000 0.265 237 P C -0.430 176.990 177.300 0.200 0.000 1.193 237 P CA 0.263 63.464 63.100 0.167 0.000 0.765 237 P CB 0.148 31.978 31.700 0.217 0.000 0.823 238 A N 3.151 126.093 122.820 0.203 0.000 2.567 238 A HA 0.394 4.617 4.320 -0.161 0.000 0.240 238 A C 1.571 179.290 177.584 0.225 0.000 1.053 238 A CA 0.979 53.154 52.037 0.230 0.000 0.755 238 A CB -1.289 17.812 19.000 0.167 0.000 0.978 238 A HN 0.872 nan 8.150 nan 0.000 0.507 239 G N 0.930 109.896 108.800 0.277 0.000 2.259 239 G HA2 -0.344 3.519 3.960 -0.161 0.000 0.217 239 G HA3 -0.344 3.519 3.960 -0.161 0.000 0.217 239 G C 0.973 176.030 174.900 0.260 0.000 1.001 239 G CA 0.889 46.130 45.100 0.234 0.000 0.627 239 G HN 1.304 nan 8.290 nan 0.000 0.501 240 Y N 1.642 122.004 120.300 0.105 0.000 2.062 240 Y HA -0.282 4.171 4.550 -0.162 0.000 0.276 240 Y C 2.770 178.643 175.900 -0.046 0.000 1.189 240 Y CA 3.198 61.251 58.100 -0.079 0.000 1.130 240 Y CB -0.310 37.923 38.460 -0.377 0.000 0.959 240 Y HN 0.538 nan 8.280 nan 0.000 0.499 241 H N -0.890 118.352 119.070 0.287 0.000 2.326 241 H HA 0.003 4.462 4.556 -0.162 0.000 0.301 241 H C 2.314 177.734 175.328 0.154 0.000 1.081 241 H CA 1.290 57.498 56.048 0.266 0.000 1.334 241 H CB -0.793 29.130 29.762 0.267 0.000 1.385 241 H HN 0.439 nan 8.280 nan 0.000 0.504 242 A N 1.238 124.212 122.820 0.257 0.000 1.933 242 A HA -0.154 4.070 4.320 -0.161 0.000 0.218 242 A C 2.262 179.925 177.584 0.130 0.000 1.175 242 A CA 1.383 53.504 52.037 0.140 0.000 0.628 242 A CB -0.266 18.806 19.000 0.119 0.000 0.814 242 A HN 0.264 nan 8.150 nan 0.000 0.444 243 R N -1.933 118.660 120.500 0.154 0.000 2.090 243 R HA -0.040 4.203 4.340 -0.161 0.000 0.228 243 R C 1.806 178.191 176.300 0.142 0.000 1.110 243 R CA 1.260 57.437 56.100 0.128 0.000 0.973 243 R CB -0.436 29.939 30.300 0.125 0.000 0.869 243 R HN 0.543 nan 8.270 nan 0.000 0.440 244 F N 1.421 121.298 119.950 -0.122 0.000 2.186 244 F HA -0.153 4.277 4.527 -0.161 0.000 0.299 244 F C 2.459 178.319 175.800 0.099 0.000 1.090 244 F CA 1.239 59.150 58.000 -0.147 0.000 1.307 244 F CB -0.366 38.292 39.000 -0.568 0.000 1.019 244 F HN -0.124 nan 8.300 nan 0.000 0.489 245 K N 0.805 121.403 120.400 0.328 0.000 2.032 245 K HA -0.130 4.094 4.320 -0.161 0.000 0.209 245 K C 2.127 178.813 176.600 0.143 0.000 1.048 245 K CA 1.533 57.959 56.287 0.232 0.000 0.927 245 K CB -0.715 31.775 32.500 -0.016 0.000 0.712 245 K HN 0.111 nan 8.250 nan 0.000 0.441 246 A N 0.552 123.425 122.820 0.088 0.000 1.940 246 A HA -0.125 4.099 4.320 -0.161 0.000 0.219 246 A C 2.256 179.850 177.584 0.016 0.000 1.176 246 A CA 1.826 53.885 52.037 0.037 0.000 0.631 246 A CB -0.684 18.328 19.000 0.020 0.000 0.814 246 A HN 0.372 nan 8.150 nan 0.000 0.446 247 I N -0.912 119.674 120.570 0.026 0.000 2.252 247 I HA -0.289 3.784 4.170 -0.161 0.000 0.245 247 I C 2.514 178.670 176.117 0.065 0.000 1.102 247 I CA 0.913 62.207 61.300 -0.010 0.000 1.385 247 I CB -0.486 37.450 38.000 -0.106 0.000 1.064 247 I HN 0.376 nan 8.210 nan 0.000 0.414 248 C N 0.811 120.208 119.300 0.161 0.000 2.413 248 C HA -0.178 4.186 4.460 -0.161 0.000 0.276 248 C C 2.704 177.775 174.990 0.135 0.000 1.236 248 C CA 1.067 60.208 59.018 0.205 0.000 1.735 248 C CB -1.029 26.908 27.740 0.329 0.000 2.031 248 C HN 0.490 nan 8.230 nan 0.000 0.474 249 E N 0.251 120.506 120.200 0.090 0.000 2.153 249 E HA -0.205 4.048 4.350 -0.161 0.000 0.194 249 E C 2.263 178.844 176.600 -0.032 0.000 0.988 249 E CA 0.686 57.110 56.400 0.040 0.000 0.811 249 E CB -0.206 29.510 29.700 0.026 0.000 0.746 249 E HN 0.489 nan 8.360 nan 0.000 0.466 250 K N 0.475 120.807 120.400 -0.114 0.000 2.147 250 K HA -0.141 4.082 4.320 -0.161 0.000 0.205 250 K C 1.046 177.390 176.600 -0.426 0.000 1.049 250 K CA 1.126 57.228 56.287 -0.308 0.000 0.936 250 K CB 0.102 32.326 32.500 -0.461 0.000 0.722 250 K HN 0.323 nan 8.250 nan 0.000 0.446 251 H N -0.622 118.422 119.070 -0.044 0.000 2.674 251 H HA 0.045 4.504 4.556 -0.161 0.000 0.274 251 H C -0.464 174.862 175.328 -0.004 0.000 1.121 251 H CA -0.085 55.935 56.048 -0.047 0.000 1.132 251 H CB 0.433 30.136 29.762 -0.098 0.000 1.606 251 H HN 0.193 nan 8.280 nan 0.000 0.558 252 D N 1.272 121.731 120.400 0.097 0.000 2.686 252 D HA -0.177 4.366 4.640 -0.161 0.000 0.235 252 D C -0.520 175.871 176.300 0.152 0.000 1.160 252 D CA 0.284 54.354 54.000 0.117 0.000 0.645 252 D CB -1.489 39.372 40.800 0.103 0.000 1.039 252 D HN 0.442 nan 8.370 nan 0.000 0.423 253 I N 0.747 121.414 120.570 0.160 0.000 2.353 253 I HA 0.222 4.296 4.170 -0.161 0.000 0.293 253 I C 0.826 177.059 176.117 0.192 0.000 0.992 253 I CA -1.013 60.391 61.300 0.173 0.000 1.268 253 I CB 1.174 39.284 38.000 0.183 0.000 1.387 253 I HN -0.031 nan 8.210 nan 0.000 0.478 254 L N 6.477 127.796 121.223 0.159 0.000 2.410 254 L HA 0.092 4.336 4.340 -0.161 0.000 0.273 254 L C -0.485 176.510 176.870 0.209 0.000 1.144 254 L CA -0.100 54.820 54.840 0.134 0.000 0.863 254 L CB -0.067 42.015 42.059 0.038 0.000 1.140 254 L HN 0.475 nan 8.230 nan 0.000 0.463 255 Y N 5.238 125.621 120.300 0.137 0.000 2.452 255 Y HA 0.375 4.828 4.550 -0.162 0.000 0.348 255 Y C 0.046 175.998 175.900 0.087 0.000 0.985 255 Y CA -0.451 57.765 58.100 0.194 0.000 1.214 255 Y CB 0.350 38.940 38.460 0.217 0.000 1.136 255 Y HN 0.348 nan 8.280 nan 0.000 0.523 256 I N 5.363 125.962 120.570 0.048 0.000 2.328 256 I HA 0.170 4.244 4.170 -0.161 0.000 0.287 256 I C 0.001 176.125 176.117 0.012 0.000 1.012 256 I CA -0.507 60.806 61.300 0.022 0.000 1.195 256 I CB 1.124 39.078 38.000 -0.077 0.000 1.350 256 I HN 0.437 nan 8.210 nan 0.000 0.464 257 S N 4.674 120.496 115.700 0.204 0.000 2.422 257 S HA 0.134 4.507 4.470 -0.161 0.000 0.298 257 S C -0.305 174.387 174.600 0.153 0.000 1.118 257 S CA -0.570 57.775 58.200 0.243 0.000 1.083 257 S CB 0.367 63.765 63.200 0.331 0.000 0.971 257 S HN 0.512 nan 8.310 nan 0.000 0.478 258 D N 3.934 124.412 120.400 0.131 0.000 2.422 258 D HA 0.135 4.678 4.640 -0.161 0.000 0.227 258 D C 0.258 176.646 176.300 0.147 0.000 1.190 258 D CA -0.099 53.990 54.000 0.148 0.000 0.905 258 D CB 0.537 41.467 40.800 0.216 0.000 1.034 258 D HN 0.606 nan 8.370 nan 0.000 0.507 259 E N 2.734 123.064 120.200 0.215 0.000 2.411 259 E HA 0.045 4.299 4.350 -0.161 0.000 0.204 259 E C 1.553 178.305 176.600 0.253 0.000 1.059 259 E CA -0.157 56.390 56.400 0.245 0.000 1.112 259 E CB 0.938 30.871 29.700 0.389 0.000 1.168 259 E HN 0.322 nan 8.360 nan 0.000 0.445 260 V N 0.289 120.316 119.914 0.188 0.000 2.332 260 V HA -0.247 3.776 4.120 -0.161 0.000 0.248 260 V C 2.045 178.202 176.094 0.105 0.000 1.055 260 V CA 1.460 63.867 62.300 0.178 0.000 1.038 260 V CB -0.114 31.789 31.823 0.133 0.000 0.651 260 V HN 0.214 nan 8.190 nan 0.000 0.450 261 V N 0.026 119.920 119.914 -0.034 0.000 2.436 261 V HA -0.124 3.900 4.120 -0.161 0.000 0.240 261 V C 2.709 178.768 176.094 -0.057 0.000 1.040 261 V CA 1.981 64.175 62.300 -0.177 0.000 1.052 261 V CB -0.500 30.952 31.823 -0.619 0.000 0.707 261 V HN 0.767 nan 8.190 nan 0.000 0.469 262 T N -0.903 113.634 114.554 -0.028 0.000 2.962 262 T HA 0.041 4.295 4.350 -0.161 0.000 0.270 262 T C 1.120 175.847 174.700 0.045 0.000 1.088 262 T CA 0.880 62.995 62.100 0.025 0.000 1.127 262 T CB -0.599 68.311 68.868 0.070 0.000 0.883 262 T HN 0.470 nan 8.240 nan 0.000 0.493 263 G N -0.103 108.749 108.800 0.088 0.000 2.606 263 G HA2 0.423 4.286 3.960 -0.161 0.000 0.252 263 G HA3 0.423 4.286 3.960 -0.161 0.000 0.252 263 G C -0.428 174.478 174.900 0.010 0.000 1.206 263 G CA -0.911 44.162 45.100 -0.046 0.000 0.861 263 G HN 0.360 nan 8.290 nan 0.000 0.561 264 F N -0.491 119.288 119.950 -0.286 0.000 2.985 264 F HA -0.197 4.235 4.527 -0.159 0.000 0.303 264 F C 1.730 177.411 175.800 -0.199 0.000 0.976 264 F CA 1.542 59.454 58.000 -0.146 0.000 1.013 264 F CB -1.298 37.677 39.000 -0.041 0.000 1.060 264 F HN 1.562 nan 8.300 nan 0.000 0.780 265 G N -0.977 107.685 108.800 -0.229 0.000 2.254 265 G HA2 -0.412 3.452 3.960 -0.161 0.000 0.225 265 G HA3 -0.412 3.452 3.960 -0.161 0.000 0.225 265 G C 0.938 175.733 174.900 -0.174 0.000 1.003 265 G CA 0.411 45.342 45.100 -0.282 0.000 0.622 265 G HN 0.560 nan 8.290 nan 0.000 0.507 266 R N 0.821 121.268 120.500 -0.089 0.000 2.139 266 R HA 0.044 4.287 4.340 -0.161 0.000 0.243 266 R C 1.833 178.100 176.300 -0.055 0.000 1.145 266 R CA 2.409 58.479 56.100 -0.051 0.000 0.976 266 R CB -0.995 29.310 30.300 0.008 0.000 0.866 266 R HN 0.618 nan 8.270 nan 0.000 0.449 267 C N -0.661 118.606 119.300 -0.054 0.000 2.647 267 C HA 0.522 4.885 4.460 -0.161 0.000 0.296 267 C C 0.984 175.913 174.990 -0.101 0.000 1.403 267 C CA -0.206 58.788 59.018 -0.039 0.000 1.781 267 C CB -0.550 27.211 27.740 0.034 0.000 2.464 267 C HN 0.712 nan 8.230 nan 0.000 0.559 268 G N 1.533 110.247 108.800 -0.144 0.000 2.143 268 G HA2 -0.197 3.666 3.960 -0.161 0.000 0.248 268 G HA3 -0.197 3.666 3.960 -0.161 0.000 0.248 268 G C -0.428 174.341 174.900 -0.218 0.000 0.991 268 G CA 0.652 45.646 45.100 -0.176 0.000 0.689 268 G HN 0.530 nan 8.290 nan 0.000 0.522 269 E N -2.382 117.671 120.200 -0.246 0.000 2.392 269 E HA 0.554 4.808 4.350 -0.161 0.000 0.279 269 E C 0.562 176.968 176.600 -0.325 0.000 0.964 269 E CA -0.821 55.431 56.400 -0.248 0.000 0.777 269 E CB 0.285 29.916 29.700 -0.116 0.000 1.249 269 E HN 0.088 nan 8.360 nan 0.000 0.449 270 W N 1.472 122.614 121.300 -0.264 0.000 2.335 270 W HA -0.011 4.550 4.660 -0.164 0.000 0.311 270 W C 0.372 176.306 176.519 -0.975 0.000 1.213 270 W CA 0.657 57.652 57.345 -0.584 0.000 1.274 270 W CB 0.105 29.286 29.460 -0.465 0.000 1.148 270 W HN 0.304 nan 8.180 nan 0.000 0.498 271 F N -1.752 118.195 119.950 -0.005 0.000 2.557 271 F HA 0.458 4.885 4.527 -0.167 0.000 0.316 271 F C 0.755 176.558 175.800 0.005 0.000 1.141 271 F CA -0.757 57.225 58.000 -0.031 0.000 0.922 271 F CB 1.231 40.204 39.000 -0.044 0.000 1.194 271 F HN -0.248 nan 8.300 nan 0.000 0.443 272 A N 1.521 124.460 122.820 0.199 0.000 2.066 272 A HA -0.028 4.195 4.320 -0.161 0.000 0.218 272 A C 2.090 179.817 177.584 0.237 0.000 1.157 272 A CA 1.543 53.690 52.037 0.183 0.000 0.670 272 A CB -0.497 18.688 19.000 0.309 0.000 0.804 272 A HN 0.715 nan 8.150 nan 0.000 0.453 273 S N -0.450 115.393 115.700 0.239 0.000 2.369 273 S HA -0.247 4.126 4.470 -0.161 0.000 0.225 273 S C 2.013 176.670 174.600 0.094 0.000 1.043 273 S CA 1.892 60.196 58.200 0.175 0.000 1.074 273 S CB -0.227 63.042 63.200 0.116 0.000 0.962 273 S HN 0.783 nan 8.310 nan 0.000 0.433 274 E N 0.319 120.550 120.200 0.052 0.000 2.079 274 E HA 0.026 4.280 4.350 -0.161 0.000 0.191 274 E C 1.986 178.577 176.600 -0.016 0.000 0.961 274 E CA 0.438 56.844 56.400 0.009 0.000 0.823 274 E CB -0.002 29.696 29.700 -0.002 0.000 0.789 274 E HN 0.292 nan 8.360 nan 0.000 0.459 275 K N 0.036 120.427 120.400 -0.014 0.000 2.211 275 K HA -0.067 4.156 4.320 -0.161 0.000 0.203 275 K C 1.916 178.434 176.600 -0.137 0.000 1.050 275 K CA 1.030 57.286 56.287 -0.052 0.000 0.945 275 K CB 0.369 32.855 32.500 -0.024 0.000 0.732 275 K HN 0.063 nan 8.250 nan 0.000 0.451 276 V N -0.852 118.925 119.914 -0.229 0.000 2.690 276 V HA -0.007 4.017 4.120 -0.161 0.000 0.240 276 V C 1.111 176.796 176.094 -0.683 0.000 1.078 276 V CA 1.006 62.981 62.300 -0.541 0.000 1.102 276 V CB -0.098 31.231 31.823 -0.823 0.000 0.800 276 V HN 0.097 nan 8.190 nan 0.000 0.479 277 F N 0.772 120.633 119.950 -0.147 0.000 2.678 277 F HA 0.564 4.994 4.527 -0.161 0.000 0.305 277 F C 1.760 177.472 175.800 -0.146 0.000 1.090 277 F CA 0.426 58.266 58.000 -0.267 0.000 1.272 277 F CB 0.096 38.642 39.000 -0.757 0.000 1.060 277 F HN 0.248 nan 8.300 nan 0.000 0.576 278 G N 1.323 110.138 108.800 0.025 0.000 2.160 278 G HA2 -0.204 3.659 3.960 -0.161 0.000 0.251 278 G HA3 -0.204 3.659 3.960 -0.161 0.000 0.251 278 G C -0.347 174.572 174.900 0.031 0.000 1.008 278 G CA 0.310 45.430 45.100 0.034 0.000 0.724 278 G HN 0.363 nan 8.290 nan 0.000 0.514 279 V N 0.370 120.285 119.914 0.002 0.000 2.487 279 V HA 0.680 4.703 4.120 -0.161 0.000 0.298 279 V C 0.216 176.246 176.094 -0.107 0.000 1.028 279 V CA -0.729 61.516 62.300 -0.091 0.000 0.860 279 V CB 2.045 33.732 31.823 -0.226 0.000 0.991 279 V HN 0.554 nan 8.190 nan 0.000 0.427 280 V N 9.839 129.687 119.914 -0.110 0.000 2.372 280 V HA 0.366 4.389 4.120 -0.161 0.000 0.261 280 V C -2.001 174.016 176.094 -0.130 0.000 1.055 280 V CA -1.249 60.994 62.300 -0.095 0.000 0.930 280 V CB 0.686 32.471 31.823 -0.063 0.000 1.031 280 V HN 0.815 nan 8.190 nan 0.000 0.479 281 P HA 0.287 nan 4.420 nan 0.000 0.277 281 P C 0.404 177.711 177.300 0.011 0.000 1.271 281 P CA -0.448 62.631 63.100 -0.036 0.000 0.795 281 P CB 1.088 32.843 31.700 0.092 0.000 1.101 282 D N -0.568 119.881 120.400 0.082 0.000 2.216 282 D HA 0.096 4.639 4.640 -0.161 0.000 0.208 282 D C 0.604 176.879 176.300 -0.042 0.000 0.960 282 D CA 1.355 55.364 54.000 0.016 0.000 0.861 282 D CB 0.353 41.173 40.800 0.034 0.000 0.985 282 D HN 0.279 nan 8.370 nan 0.000 0.493 283 I N 0.953 121.519 120.570 -0.007 0.000 2.619 283 I HA 0.313 4.387 4.170 -0.161 0.000 0.292 283 I C -0.761 175.352 176.117 -0.006 0.000 1.100 283 I CA -0.623 60.639 61.300 -0.064 0.000 1.043 283 I CB 3.056 40.991 38.000 -0.107 0.000 1.239 283 I HN -0.302 nan 8.210 nan 0.000 0.420 284 I N 4.480 125.032 120.570 -0.030 0.000 2.406 284 I HA 0.319 4.392 4.170 -0.161 0.000 0.290 284 I C 0.072 176.253 176.117 0.105 0.000 0.999 284 I CA -0.428 60.896 61.300 0.041 0.000 1.124 284 I CB 2.185 40.147 38.000 -0.064 0.000 1.289 284 I HN 0.583 nan 8.210 nan 0.000 0.441 285 T N 3.653 118.280 114.554 0.123 0.000 2.875 285 T HA 0.742 4.995 4.350 -0.161 0.000 0.284 285 T C -0.574 174.285 174.700 0.265 0.000 0.995 285 T CA -0.523 61.618 62.100 0.067 0.000 1.060 285 T CB 1.200 70.080 68.868 0.020 0.000 0.967 285 T HN 0.387 nan 8.240 nan 0.000 0.476 286 F N -0.392 119.706 119.950 0.247 0.000 2.626 286 F HA 0.957 5.399 4.527 -0.142 0.000 0.311 286 F C -0.194 175.753 175.800 0.246 0.000 1.088 286 F CA -1.092 57.107 58.000 0.333 0.000 0.949 286 F CB 1.089 40.439 39.000 0.584 0.000 1.322 286 F HN 0.956 nan 8.300 nan 0.000 0.461 287 A N 1.036 124.119 122.820 0.439 0.000 4.275 287 A HA 0.505 4.728 4.320 -0.161 0.000 0.123 287 A C 0.591 178.302 177.584 0.211 0.000 1.214 287 A CA -0.012 52.200 52.037 0.291 0.000 2.194 287 A CB -0.584 18.506 19.000 0.150 0.000 2.778 287 A HN 0.839 nan 8.150 nan 0.000 1.200 288 K N -1.442 119.051 120.400 0.155 0.000 6.280 288 K HA -0.341 3.883 4.320 -0.161 0.000 0.381 288 K C 1.356 178.007 176.600 0.084 0.000 0.627 288 K CA 2.446 58.815 56.287 0.136 0.000 1.297 288 K CB -1.505 31.100 32.500 0.175 0.000 0.809 288 K HN 1.119 nan 8.250 nan 0.000 0.885 289 G N 0.291 109.139 108.800 0.079 0.000 2.920 289 G HA2 0.049 3.912 3.960 -0.161 0.000 0.208 289 G HA3 0.049 3.912 3.960 -0.161 0.000 0.208 289 G C 1.005 175.778 174.900 -0.212 0.000 1.159 289 G CA 0.565 45.679 45.100 0.023 0.000 0.784 289 G HN 0.282 nan 8.290 nan 0.000 0.535 290 V N 1.613 121.254 119.914 -0.455 0.000 2.759 290 V HA -0.052 3.971 4.120 -0.161 0.000 0.256 290 V C 2.409 178.258 176.094 -0.407 0.000 1.080 290 V CA 2.564 64.302 62.300 -0.936 0.000 1.101 290 V CB -0.125 31.287 31.823 -0.686 0.000 0.698 290 V HN 0.490 nan 8.190 nan 0.000 0.477 291 T N -4.800 109.651 114.554 -0.173 0.000 3.132 291 T HA 0.215 4.469 4.350 -0.161 0.000 0.274 291 T C 0.745 175.459 174.700 0.024 0.000 1.011 291 T CA 0.611 62.667 62.100 -0.073 0.000 0.899 291 T CB 0.376 69.243 68.868 -0.002 0.000 1.089 291 T HN 0.376 nan 8.240 nan 0.000 0.543 292 S N 0.708 116.422 115.700 0.023 0.000 3.473 292 S HA -0.158 4.215 4.470 -0.161 0.000 0.339 292 S C 1.608 176.363 174.600 0.259 0.000 1.148 292 S CA 1.239 59.515 58.200 0.126 0.000 0.969 292 S CB -1.784 61.480 63.200 0.108 0.000 0.936 292 S HN 1.958 nan 8.310 nan 0.000 0.530 293 G N -1.387 107.527 108.800 0.189 0.000 2.148 293 G HA2 -0.391 3.472 3.960 -0.161 0.000 0.254 293 G HA3 -0.391 3.472 3.960 -0.161 0.000 0.254 293 G C 0.299 175.296 174.900 0.162 0.000 0.981 293 G CA 0.672 45.866 45.100 0.155 0.000 0.670 293 G HN 0.651 nan 8.290 nan 0.000 0.528 294 Y N -0.852 119.468 120.300 0.033 0.000 2.395 294 Y HA 0.468 4.918 4.550 -0.165 0.000 0.293 294 Y C 1.586 177.497 175.900 0.017 0.000 1.123 294 Y CA 1.143 59.266 58.100 0.038 0.000 1.227 294 Y CB 0.528 39.004 38.460 0.027 0.000 1.012 294 Y HN 0.481 nan 8.280 nan 0.000 0.552 295 V N 0.094 120.095 119.914 0.144 0.000 3.000 295 V HA 0.388 4.411 4.120 -0.161 0.000 0.300 295 V C -2.778 173.337 176.094 0.035 0.000 1.251 295 V CA -2.474 59.864 62.300 0.062 0.000 0.972 295 V CB 2.129 33.979 31.823 0.045 0.000 1.065 295 V HN -0.211 nan 8.190 nan 0.000 0.431 296 P HA 0.374 nan 4.420 nan 0.000 0.260 296 P C -1.327 175.975 177.300 0.003 0.000 1.185 296 P CA 0.333 63.436 63.100 0.006 0.000 0.763 296 P CB 0.328 32.016 31.700 -0.020 0.000 0.776 297 L N 3.540 124.780 121.223 0.028 0.000 2.549 297 L HA 0.779 5.022 4.340 -0.161 0.000 0.259 297 L C -0.356 176.572 176.870 0.096 0.000 0.934 297 L CA -0.054 54.815 54.840 0.047 0.000 0.865 297 L CB 2.065 44.141 42.059 0.027 0.000 1.352 297 L HN 0.520 nan 8.230 nan 0.000 0.410 298 G N 1.112 109.966 108.800 0.090 0.000 2.798 298 G HA2 0.891 4.755 3.960 -0.161 0.000 0.286 298 G HA3 0.891 4.755 3.960 -0.161 0.000 0.286 298 G C -0.922 173.930 174.900 -0.080 0.000 1.389 298 G CA -0.367 44.745 45.100 0.019 0.000 0.894 298 G HN 1.136 nan 8.290 nan 0.000 0.488 299 G N -1.663 106.760 108.800 -0.628 0.000 2.342 299 G HA2 0.649 4.512 3.960 -0.161 0.000 0.297 299 G HA3 0.649 4.512 3.960 -0.161 0.000 0.297 299 G C -1.690 172.566 174.900 -1.074 0.000 1.313 299 G CA -0.093 44.530 45.100 -0.794 0.000 0.830 299 G HN 1.611 nan 8.290 nan 0.000 0.506 300 L N -2.953 117.950 121.223 -0.534 0.000 2.445 300 L HA 0.977 5.221 4.340 -0.161 0.000 0.262 300 L C -0.226 176.612 176.870 -0.054 0.000 0.974 300 L CA -1.239 53.457 54.840 -0.239 0.000 0.822 300 L CB 2.208 44.174 42.059 -0.156 0.000 1.339 300 L HN 1.236 nan 8.230 nan 0.000 0.409 301 A N 3.923 126.760 122.820 0.027 0.000 2.258 301 A HA 0.834 5.057 4.320 -0.161 0.000 0.316 301 A C -0.497 176.991 177.584 -0.160 0.000 1.279 301 A CA -0.427 51.580 52.037 -0.049 0.000 0.876 301 A CB 0.328 19.288 19.000 -0.067 0.000 1.170 301 A HN 0.691 nan 8.150 nan 0.000 0.520 302 I N 1.827 122.262 120.570 -0.224 0.000 2.412 302 I HA 0.273 4.346 4.170 -0.161 0.000 0.296 302 I C 0.921 176.915 176.117 -0.206 0.000 0.987 302 I CA -0.580 60.542 61.300 -0.296 0.000 1.180 302 I CB 1.995 39.672 38.000 -0.538 0.000 1.340 302 I HN 0.613 nan 8.210 nan 0.000 0.455 303 S N 4.128 119.729 115.700 -0.165 0.000 2.546 303 S HA -0.059 4.315 4.470 -0.161 0.000 0.290 303 S C 1.241 175.793 174.600 -0.080 0.000 1.290 303 S CA -0.000 58.137 58.200 -0.105 0.000 1.069 303 S CB 0.427 63.583 63.200 -0.073 0.000 0.846 303 S HN 0.796 nan 8.310 nan 0.000 0.495 304 E N 3.990 124.154 120.200 -0.061 0.000 2.118 304 E HA -0.176 4.077 4.350 -0.161 0.000 0.195 304 E C 2.037 178.634 176.600 -0.005 0.000 0.992 304 E CA 1.299 57.677 56.400 -0.037 0.000 0.804 304 E CB -0.323 29.356 29.700 -0.035 0.000 0.741 304 E HN 0.880 nan 8.360 nan 0.000 0.458 305 A N 0.359 123.179 122.820 0.000 0.000 1.930 305 A HA -0.118 4.106 4.320 -0.161 0.000 0.217 305 A C 2.373 179.996 177.584 0.065 0.000 1.175 305 A CA 1.225 53.277 52.037 0.025 0.000 0.627 305 A CB -0.524 18.486 19.000 0.018 0.000 0.815 305 A HN 0.210 nan 8.150 nan 0.000 0.443 306 V N -0.029 119.920 119.914 0.057 0.000 2.261 306 V HA -0.257 3.767 4.120 -0.161 0.000 0.246 306 V C 2.560 178.790 176.094 0.227 0.000 1.047 306 V CA 2.037 64.404 62.300 0.112 0.000 1.015 306 V CB -0.722 31.086 31.823 -0.024 0.000 0.642 306 V HN 0.575 nan 8.190 nan 0.000 0.446 307 L N -0.014 121.299 121.223 0.149 0.000 2.131 307 L HA -0.142 4.101 4.340 -0.161 0.000 0.210 307 L C 2.649 179.597 176.870 0.131 0.000 1.092 307 L CA 1.405 56.350 54.840 0.174 0.000 0.759 307 L CB -0.688 41.403 42.059 0.054 0.000 0.903 307 L HN 0.363 nan 8.230 nan 0.000 0.435 308 A N 0.037 122.908 122.820 0.086 0.000 1.972 308 A HA -0.194 4.029 4.320 -0.161 0.000 0.219 308 A C 2.292 179.912 177.584 0.059 0.000 1.169 308 A CA 1.311 53.381 52.037 0.056 0.000 0.635 308 A CB -0.448 18.573 19.000 0.034 0.000 0.810 308 A HN 0.364 nan 8.150 nan 0.000 0.446 309 R N -0.484 120.073 120.500 0.096 0.000 2.280 309 R HA 0.032 4.276 4.340 -0.161 0.000 0.207 309 R C 0.980 177.286 176.300 0.009 0.000 1.043 309 R CA 1.369 57.504 56.100 0.059 0.000 1.006 309 R CB -0.343 30.017 30.300 0.100 0.000 0.885 309 R HN 0.826 nan 8.270 nan 0.000 0.467 310 I N -3.062 117.542 120.570 0.056 0.000 3.994 310 I HA 0.266 4.339 4.170 -0.161 0.000 0.323 310 I C -0.109 176.034 176.117 0.043 0.000 1.501 310 I CA -0.636 60.671 61.300 0.011 0.000 1.112 310 I CB 0.830 38.836 38.000 0.010 0.000 1.254 310 I HN -0.136 nan 8.210 nan 0.000 0.495 311 S N -0.730 114.992 115.700 0.036 0.000 2.697 311 S HA 0.922 5.295 4.470 -0.161 0.000 0.289 311 S C 0.525 175.123 174.600 -0.003 0.000 1.149 311 S CA -0.129 58.083 58.200 0.020 0.000 0.850 311 S CB 1.486 64.706 63.200 0.033 0.000 1.151 311 S HN 0.907 nan 8.310 nan 0.000 0.491 312 G N 1.521 110.310 108.800 -0.018 0.000 2.596 312 G HA2 -0.331 3.533 3.960 -0.161 0.000 0.304 312 G HA3 -0.331 3.533 3.960 -0.161 0.000 0.304 312 G C 0.434 175.320 174.900 -0.023 0.000 1.189 312 G CA 0.813 45.901 45.100 -0.021 0.000 0.986 312 G HN 0.881 nan 8.290 nan 0.000 0.548 313 E N 1.568 121.757 120.200 -0.018 0.000 2.427 313 E HA 0.108 4.361 4.350 -0.161 0.000 0.196 313 E C 1.845 178.431 176.600 -0.023 0.000 1.028 313 E CA 0.884 57.273 56.400 -0.019 0.000 0.864 313 E CB 0.006 29.697 29.700 -0.015 0.000 0.813 313 E HN 0.408 nan 8.360 nan 0.000 0.514 314 N N -0.520 118.165 118.700 -0.025 0.000 2.230 314 N HA 0.129 4.772 4.740 -0.161 0.000 0.202 314 N C 0.819 176.303 175.510 -0.044 0.000 1.119 314 N CA 0.485 53.514 53.050 -0.035 0.000 0.851 314 N CB 0.822 39.290 38.487 -0.031 0.000 0.990 314 N HN 0.082 nan 8.380 nan 0.000 0.497 315 A N 1.492 124.290 122.820 -0.037 0.000 2.015 315 A HA -0.073 4.150 4.320 -0.161 0.000 0.219 315 A C 1.046 178.602 177.584 -0.047 0.000 1.163 315 A CA 0.715 52.729 52.037 -0.038 0.000 0.646 315 A CB -0.090 18.881 19.000 -0.049 0.000 0.806 315 A HN 0.122 nan 8.150 nan 0.000 0.448 316 K N -2.114 118.260 120.400 -0.042 0.000 3.035 316 K HA -0.220 4.004 4.320 -0.161 0.000 0.262 316 K C 0.734 177.335 176.600 0.002 0.000 1.024 316 K CA 0.879 57.146 56.287 -0.033 0.000 0.748 316 K CB -2.478 29.983 32.500 -0.065 0.000 1.247 316 K HN 1.662 nan 8.250 nan 0.000 0.482 317 G N 0.439 109.247 108.800 0.014 0.000 2.249 317 G HA2 -0.365 3.498 3.960 -0.161 0.000 0.273 317 G HA3 -0.365 3.498 3.960 -0.161 0.000 0.273 317 G C 0.132 175.125 174.900 0.154 0.000 1.036 317 G CA 0.817 45.963 45.100 0.077 0.000 0.824 317 G HN 0.860 nan 8.290 nan 0.000 0.504 318 S N -1.217 114.524 115.700 0.068 0.000 2.616 318 S HA 0.779 5.152 4.470 -0.161 0.000 0.277 318 S C -0.573 174.139 174.600 0.186 0.000 1.234 318 S CA -0.746 57.586 58.200 0.220 0.000 1.028 318 S CB 1.603 64.880 63.200 0.128 0.000 0.988 318 S HN 0.562 nan 8.310 nan 0.000 0.522 319 W N 1.365 122.880 121.300 0.358 0.000 2.830 319 W HA 0.385 4.946 4.660 -0.165 0.000 0.335 319 W C -0.855 175.835 176.519 0.286 0.000 1.043 319 W CA -1.210 56.302 57.345 0.278 0.000 1.239 319 W CB 1.080 30.646 29.460 0.177 0.000 1.378 319 W HN 0.770 nan 8.180 nan 0.000 0.456 320 F N 4.305 124.298 119.950 0.073 0.000 2.679 320 F HA 0.141 4.569 4.527 -0.164 0.000 0.351 320 F C 1.359 177.086 175.800 -0.122 0.000 1.279 320 F CA -0.043 57.706 58.000 -0.418 0.000 1.227 320 F CB 0.179 38.839 39.000 -0.568 0.000 1.623 320 F HN 0.248 nan 8.300 nan 0.000 0.666 321 T N 0.890 115.315 114.554 -0.216 0.000 4.099 321 T HA 0.086 4.339 4.350 -0.161 0.000 0.223 321 T C -0.024 174.493 174.700 -0.306 0.000 0.968 321 T CA -0.587 61.445 62.100 -0.114 0.000 0.966 321 T CB -0.696 68.197 68.868 0.042 0.000 1.328 321 T HN 0.592 nan 8.240 nan 0.000 0.783 322 N N 0.501 118.817 118.700 -0.640 0.000 2.225 322 N HA 0.623 5.266 4.740 -0.161 0.000 0.298 322 N C -0.807 174.534 175.510 -0.281 0.000 1.076 322 N CA -0.409 52.282 53.050 -0.598 0.000 0.792 322 N CB 2.236 40.074 38.487 -1.082 0.000 1.498 322 N HN 0.628 nan 8.380 nan 0.000 0.474 323 G N 1.661 110.374 108.800 -0.144 0.000 2.386 323 G HA2 0.278 4.141 3.960 -0.161 0.000 0.302 323 G HA3 0.278 4.141 3.960 -0.161 0.000 0.302 323 G C -2.422 172.401 174.900 -0.128 0.000 1.629 323 G CA -0.689 44.375 45.100 -0.059 0.000 0.917 323 G HN 0.434 nan 8.290 nan 0.000 0.676 324 Y N 0.094 120.445 120.300 0.086 0.000 2.528 324 Y HA 0.542 5.161 4.550 0.115 0.000 0.335 324 Y C 1.973 178.008 175.900 0.226 0.000 1.093 324 Y CA -0.110 58.113 58.100 0.204 0.000 1.134 324 Y CB 2.170 40.721 38.460 0.152 0.000 1.253 324 Y HN 0.535 nan 8.280 nan 0.000 0.478 325 T N 0.127 114.914 114.554 0.389 0.000 2.759 325 T HA -0.202 4.052 4.350 -0.161 0.000 0.269 325 T C 0.666 175.452 174.700 0.144 0.000 1.042 325 T CA 1.838 64.076 62.100 0.230 0.000 1.140 325 T CB -0.363 68.410 68.868 -0.158 0.000 0.864 325 T HN 0.516 nan 8.240 nan 0.000 0.455 326 Y N 1.435 121.936 120.300 0.334 0.000 2.532 326 Y HA 0.422 4.851 4.550 -0.202 0.000 0.283 326 Y C 1.145 177.110 175.900 0.108 0.000 1.181 326 Y CA -1.010 57.236 58.100 0.244 0.000 1.256 326 Y CB -0.432 38.133 38.460 0.175 0.000 1.112 326 Y HN -0.025 nan 8.280 nan 0.000 0.521 327 S N 1.800 117.603 115.700 0.172 0.000 2.552 327 S HA -0.039 4.334 4.470 -0.161 0.000 0.289 327 S C 0.614 175.187 174.600 -0.046 0.000 1.304 327 S CA 0.040 58.231 58.200 -0.015 0.000 1.063 327 S CB -0.105 62.948 63.200 -0.244 0.000 0.848 327 S HN 0.632 nan 8.310 nan 0.000 0.499 328 N N 0.821 119.502 118.700 -0.032 0.000 2.741 328 N HA -0.165 4.478 4.740 -0.161 0.000 0.251 328 N C -0.239 175.195 175.510 -0.126 0.000 1.112 328 N CA 0.619 53.620 53.050 -0.081 0.000 0.750 328 N CB -1.056 37.397 38.487 -0.056 0.000 1.119 328 N HN 0.675 nan 8.380 nan 0.000 0.561 329 Q N 0.453 120.212 119.800 -0.068 0.000 2.255 329 Q HA 0.021 4.265 4.340 -0.161 0.000 0.280 329 Q C -1.325 174.627 176.000 -0.079 0.000 1.068 329 Q CA -0.862 54.934 55.803 -0.012 0.000 0.911 329 Q CB 0.760 29.568 28.738 0.117 0.000 1.157 329 Q HN 0.123 nan 8.270 nan 0.000 0.380 330 P HA -0.169 nan 4.420 nan 0.000 0.216 330 P C 1.171 178.441 177.300 -0.051 0.000 1.150 330 P CA 0.869 63.929 63.100 -0.067 0.000 0.837 330 P CB 0.232 31.906 31.700 -0.044 0.000 0.786 331 V N 0.194 120.094 119.914 -0.023 0.000 2.307 331 V HA -0.216 3.808 4.120 -0.161 0.000 0.245 331 V C 2.519 178.588 176.094 -0.042 0.000 1.045 331 V CA 2.207 64.496 62.300 -0.018 0.000 1.024 331 V CB -1.837 29.986 31.823 0.000 0.000 0.651 331 V HN 0.094 nan 8.190 nan 0.000 0.449 332 A N -0.848 121.936 122.820 -0.061 0.000 1.902 332 A HA -0.249 3.974 4.320 -0.161 0.000 0.217 332 A C 2.329 179.834 177.584 -0.131 0.000 1.181 332 A CA 2.254 54.243 52.037 -0.080 0.000 0.623 332 A CB -1.127 17.823 19.000 -0.083 0.000 0.818 332 A HN 0.596 nan 8.150 nan 0.000 0.443 333 C N -1.124 118.063 119.300 -0.188 0.000 2.435 333 C HA 0.146 4.509 4.460 -0.161 0.000 0.279 333 C C 3.277 178.178 174.990 -0.148 0.000 1.321 333 C CA 0.580 59.448 59.018 -0.250 0.000 1.752 333 C CB -1.263 26.273 27.740 -0.339 0.000 1.959 333 C HN 0.700 nan 8.230 nan 0.000 0.500 334 A N 0.593 123.356 122.820 -0.095 0.000 1.930 334 A HA 0.137 4.360 4.320 -0.161 0.000 0.217 334 A C 2.358 179.905 177.584 -0.062 0.000 1.175 334 A CA 1.843 53.846 52.037 -0.056 0.000 0.627 334 A CB -0.802 18.189 19.000 -0.015 0.000 0.815 334 A HN 0.532 nan 8.150 nan 0.000 0.443 335 A N 0.086 122.867 122.820 -0.066 0.000 1.877 335 A HA 0.130 4.353 4.320 -0.161 0.000 0.216 335 A C 2.527 180.044 177.584 -0.111 0.000 1.186 335 A CA 2.211 54.200 52.037 -0.081 0.000 0.620 335 A CB -1.108 17.861 19.000 -0.051 0.000 0.822 335 A HN 1.059 nan 8.150 nan 0.000 0.443 336 A N -0.816 121.935 122.820 -0.114 0.000 1.902 336 A HA -0.053 4.170 4.320 -0.161 0.000 0.217 336 A C 2.103 179.622 177.584 -0.108 0.000 1.181 336 A CA 1.788 53.744 52.037 -0.134 0.000 0.623 336 A CB -0.601 18.309 19.000 -0.150 0.000 0.818 336 A HN 0.532 nan 8.150 nan 0.000 0.443 337 L N -0.370 120.798 121.223 -0.091 0.000 2.083 337 L HA -0.067 4.177 4.340 -0.161 0.000 0.209 337 L C 2.733 179.568 176.870 -0.058 0.000 1.083 337 L CA 2.015 56.815 54.840 -0.065 0.000 0.752 337 L CB -0.927 41.097 42.059 -0.058 0.000 0.899 337 L HN 0.375 nan 8.230 nan 0.000 0.433 338 A N -0.802 121.975 122.820 -0.071 0.000 1.929 338 A HA -0.226 3.997 4.320 -0.161 0.000 0.216 338 A C 2.156 179.691 177.584 -0.081 0.000 1.176 338 A CA 1.559 53.552 52.037 -0.074 0.000 0.628 338 A CB -0.814 18.133 19.000 -0.088 0.000 0.816 338 A HN 0.571 nan 8.150 nan 0.000 0.444 339 N N 0.446 119.082 118.700 -0.106 0.000 2.043 339 N HA -0.143 4.500 4.740 -0.161 0.000 0.193 339 N C 1.486 177.000 175.510 0.008 0.000 1.037 339 N CA 2.181 55.173 53.050 -0.097 0.000 0.851 339 N CB -0.429 37.977 38.487 -0.134 0.000 1.027 339 N HN 0.487 nan 8.380 nan 0.000 0.422 340 I N 0.398 120.991 120.570 0.039 0.000 2.163 340 I HA -0.240 3.833 4.170 -0.161 0.000 0.243 340 I C 2.102 178.297 176.117 0.130 0.000 1.085 340 I CA 1.358 62.745 61.300 0.144 0.000 1.347 340 I CB -0.357 37.654 38.000 0.018 0.000 1.044 340 I HN 0.297 nan 8.210 nan 0.000 0.408 341 E N 0.413 120.635 120.200 0.038 0.000 2.110 341 E HA -0.252 4.001 4.350 -0.161 0.000 0.193 341 E C 2.058 178.681 176.600 0.039 0.000 0.988 341 E CA 1.076 57.493 56.400 0.028 0.000 0.804 341 E CB -0.124 29.570 29.700 -0.008 0.000 0.745 341 E HN 0.306 nan 8.360 nan 0.000 0.458 342 L N 0.382 121.617 121.223 0.021 0.000 2.056 342 L HA -0.143 4.100 4.340 -0.161 0.000 0.207 342 L C 2.038 178.929 176.870 0.035 0.000 1.078 342 L CA 1.718 56.562 54.840 0.007 0.000 0.749 342 L CB -0.241 41.798 42.059 -0.033 0.000 0.901 342 L HN 0.143 nan 8.230 nan 0.000 0.433 343 M N -0.878 118.773 119.600 0.085 0.000 2.159 343 M HA -0.209 4.174 4.480 -0.161 0.000 0.263 343 M C 2.093 178.477 176.300 0.140 0.000 1.063 343 M CA 1.812 57.173 55.300 0.101 0.000 1.110 343 M CB -0.432 32.273 32.600 0.176 0.000 1.374 343 M HN 0.313 nan 8.290 nan 0.000 0.411 344 E N 0.005 120.345 120.200 0.233 0.000 2.051 344 E HA -0.170 4.084 4.350 -0.161 0.000 0.192 344 E C 2.162 178.816 176.600 0.091 0.000 0.991 344 E CA 1.049 57.571 56.400 0.203 0.000 0.799 344 E CB -0.098 29.704 29.700 0.171 0.000 0.748 344 E HN 0.432 nan 8.360 nan 0.000 0.449 345 R N 0.751 121.285 120.500 0.057 0.000 2.091 345 R HA -0.132 4.112 4.340 -0.161 0.000 0.238 345 R C 1.710 178.017 176.300 0.011 0.000 1.136 345 R CA 1.274 57.389 56.100 0.025 0.000 0.959 345 R CB -0.064 30.243 30.300 0.012 0.000 0.856 345 R HN 0.218 nan 8.270 nan 0.000 0.437 346 E N -0.692 119.510 120.200 0.004 0.000 2.474 346 E HA 0.086 4.340 4.350 -0.161 0.000 0.195 346 E C 0.333 176.915 176.600 -0.029 0.000 1.039 346 E CA 0.165 56.556 56.400 -0.015 0.000 0.881 346 E CB 0.774 30.461 29.700 -0.022 0.000 0.970 346 E HN 0.468 nan 8.360 nan 0.000 0.486 347 G N 2.057 110.843 108.800 -0.023 0.000 2.356 347 G HA2 -0.286 3.578 3.960 -0.161 0.000 0.296 347 G HA3 -0.286 3.578 3.960 -0.161 0.000 0.296 347 G C 0.674 175.512 174.900 -0.103 0.000 1.022 347 G CA 0.340 45.410 45.100 -0.050 0.000 0.961 347 G HN 0.349 nan 8.290 nan 0.000 0.510 348 I N -0.875 119.622 120.570 -0.122 0.000 2.439 348 I HA -0.145 3.928 4.170 -0.161 0.000 0.251 348 I C 2.650 178.622 176.117 -0.242 0.000 1.139 348 I CA 0.899 62.105 61.300 -0.156 0.000 1.438 348 I CB -0.241 37.683 38.000 -0.126 0.000 1.085 348 I HN 0.275 nan 8.210 nan 0.000 0.427 349 V N 0.823 120.512 119.914 -0.375 0.000 2.307 349 V HA -0.269 3.754 4.120 -0.161 0.000 0.245 349 V C 2.060 177.965 176.094 -0.314 0.000 1.045 349 V CA 1.912 63.916 62.300 -0.493 0.000 1.024 349 V CB -0.631 30.627 31.823 -0.943 0.000 0.651 349 V HN 0.412 nan 8.190 nan 0.000 0.449 350 D N -0.413 119.846 120.400 -0.236 0.000 2.144 350 D HA -0.189 4.354 4.640 -0.161 0.000 0.199 350 D C 2.273 178.496 176.300 -0.128 0.000 0.984 350 D CA 1.169 55.078 54.000 -0.153 0.000 0.834 350 D CB -0.188 40.549 40.800 -0.104 0.000 0.955 350 D HN 0.520 nan 8.370 nan 0.000 0.465 351 Q N 0.464 120.186 119.800 -0.130 0.000 2.061 351 Q HA -0.126 4.117 4.340 -0.161 0.000 0.204 351 Q C 2.282 178.211 176.000 -0.119 0.000 0.984 351 Q CA 1.498 57.234 55.803 -0.113 0.000 0.846 351 Q CB -0.141 28.530 28.738 -0.111 0.000 0.902 351 Q HN 0.224 nan 8.270 nan 0.000 0.421 352 A N 1.121 123.851 122.820 -0.150 0.000 1.902 352 A HA -0.213 4.010 4.320 -0.161 0.000 0.217 352 A C 2.026 179.535 177.584 -0.125 0.000 1.181 352 A CA 1.459 53.404 52.037 -0.154 0.000 0.623 352 A CB -0.519 18.369 19.000 -0.186 0.000 0.818 352 A HN 0.233 nan 8.150 nan 0.000 0.443 353 R N -0.341 120.082 120.500 -0.128 0.000 2.081 353 R HA -0.127 4.116 4.340 -0.161 0.000 0.235 353 R C 1.734 177.998 176.300 -0.060 0.000 1.131 353 R CA 1.582 57.623 56.100 -0.098 0.000 0.960 353 R CB -0.169 30.064 30.300 -0.112 0.000 0.856 353 R HN 0.524 nan 8.270 nan 0.000 0.436 354 E N -0.060 120.103 120.200 -0.060 0.000 2.285 354 E HA -0.161 4.093 4.350 -0.161 0.000 0.194 354 E C 1.637 178.231 176.600 -0.009 0.000 0.997 354 E CA 0.734 57.113 56.400 -0.035 0.000 0.845 354 E CB 0.036 29.709 29.700 -0.045 0.000 0.782 354 E HN 0.265 nan 8.360 nan 0.000 0.491 355 M N 0.438 120.028 119.600 -0.018 0.000 2.514 355 M HA 0.152 4.535 4.480 -0.161 0.000 0.258 355 M C 1.881 178.251 176.300 0.116 0.000 1.119 355 M CA 0.434 55.750 55.300 0.027 0.000 1.111 355 M CB -0.063 32.520 32.600 -0.029 0.000 1.390 355 M HN 0.013 nan 8.290 nan 0.000 0.475 356 A N 0.231 123.094 122.820 0.072 0.000 1.892 356 A HA -0.208 4.015 4.320 -0.161 0.000 0.218 356 A C 1.859 179.561 177.584 0.196 0.000 1.188 356 A CA 2.283 54.398 52.037 0.131 0.000 0.631 356 A CB -1.005 18.030 19.000 0.059 0.000 0.822 356 A HN 0.507 nan 8.150 nan 0.000 0.447 357 D N -1.924 118.557 120.400 0.134 0.000 2.117 357 D HA -0.151 4.392 4.640 -0.161 0.000 0.197 357 D C 1.697 178.073 176.300 0.127 0.000 0.987 357 D CA 1.514 55.579 54.000 0.108 0.000 0.829 357 D CB -0.452 40.394 40.800 0.076 0.000 0.961 357 D HN 0.634 nan 8.370 nan 0.000 0.460 358 Y N 0.170 120.510 120.300 0.068 0.000 2.181 358 Y HA -0.231 4.222 4.550 -0.162 0.000 0.288 358 Y C 2.188 178.144 175.900 0.093 0.000 1.146 358 Y CA 1.246 59.384 58.100 0.063 0.000 1.164 358 Y CB -0.362 38.131 38.460 0.056 0.000 0.982 358 Y HN -0.102 nan 8.280 nan 0.000 0.515 359 F N 0.513 120.554 119.950 0.152 0.000 2.069 359 F HA -0.232 4.198 4.527 -0.161 0.000 0.298 359 F C 2.350 178.145 175.800 -0.009 0.000 1.113 359 F CA 1.772 59.816 58.000 0.073 0.000 1.214 359 F CB -1.080 37.962 39.000 0.070 0.000 0.978 359 F HN 0.067 nan 8.300 nan 0.000 0.474 360 A N 0.508 123.306 122.820 -0.037 0.000 1.892 360 A HA -0.160 4.064 4.320 -0.161 0.000 0.218 360 A C 2.422 179.891 177.584 -0.191 0.000 1.188 360 A CA 2.395 54.346 52.037 -0.144 0.000 0.631 360 A CB -1.691 17.306 19.000 -0.005 0.000 0.822 360 A HN 0.575 nan 8.150 nan 0.000 0.447 361 A N -0.642 122.077 122.820 -0.169 0.000 1.968 361 A HA 0.270 4.493 4.320 -0.161 0.000 0.217 361 A C 2.455 179.884 177.584 -0.259 0.000 1.169 361 A CA 1.809 53.727 52.037 -0.198 0.000 0.638 361 A CB -0.848 18.029 19.000 -0.205 0.000 0.812 361 A HN 1.033 nan 8.150 nan 0.000 0.446 362 A N -0.070 122.550 122.820 -0.334 0.000 1.898 362 A HA -0.001 4.223 4.320 -0.161 0.000 0.216 362 A C 2.130 179.571 177.584 -0.237 0.000 1.181 362 A CA 1.379 53.236 52.037 -0.300 0.000 0.620 362 A CB -0.579 18.259 19.000 -0.269 0.000 0.819 362 A HN 0.454 nan 8.150 nan 0.000 0.442 363 L N -0.710 120.330 121.223 -0.305 0.000 2.083 363 L HA -0.190 4.053 4.340 -0.161 0.000 0.209 363 L C 2.984 179.744 176.870 -0.183 0.000 1.083 363 L CA 1.049 55.726 54.840 -0.272 0.000 0.752 363 L CB -0.482 41.347 42.059 -0.384 0.000 0.899 363 L HN 0.431 nan 8.230 nan 0.000 0.433 364 A N -0.147 122.568 122.820 -0.174 0.000 2.121 364 A HA -0.158 4.065 4.320 -0.161 0.000 0.218 364 A C 2.434 179.957 177.584 -0.102 0.000 1.154 364 A CA 1.482 53.446 52.037 -0.121 0.000 0.679 364 A CB -0.525 18.411 19.000 -0.108 0.000 0.795 364 A HN 0.528 nan 8.150 nan 0.000 0.458 365 S N -0.302 115.329 115.700 -0.115 0.000 2.515 365 S HA 0.027 4.400 4.470 -0.161 0.000 0.231 365 S C 1.516 176.073 174.600 -0.071 0.000 0.987 365 S CA 0.960 59.105 58.200 -0.091 0.000 0.936 365 S CB -0.549 62.591 63.200 -0.100 0.000 0.766 365 S HN 0.485 nan 8.310 nan 0.000 0.528 366 L N 0.537 121.714 121.223 -0.077 0.000 2.492 366 L HA 0.179 4.423 4.340 -0.161 0.000 0.223 366 L C 2.737 179.580 176.870 -0.045 0.000 1.132 366 L CA 0.255 55.060 54.840 -0.060 0.000 0.850 366 L CB -0.308 41.709 42.059 -0.068 0.000 0.966 366 L HN 0.275 nan 8.230 nan 0.000 0.454 367 R N -0.192 120.279 120.500 -0.048 0.000 2.148 367 R HA -0.153 4.090 4.340 -0.161 0.000 0.227 367 R C 1.605 177.889 176.300 -0.025 0.000 1.103 367 R CA 0.925 57.004 56.100 -0.035 0.000 0.983 367 R CB -0.447 29.829 30.300 -0.039 0.000 0.874 367 R HN 0.285 nan 8.270 nan 0.000 0.451 368 D N 1.535 121.918 120.400 -0.028 0.000 2.242 368 D HA -0.180 4.364 4.640 -0.161 0.000 0.190 368 D C 0.428 176.721 176.300 -0.012 0.000 1.012 368 D CA 1.146 55.133 54.000 -0.021 0.000 0.875 368 D CB -0.098 40.688 40.800 -0.024 0.000 0.922 368 D HN 0.088 nan 8.370 nan 0.000 0.448 369 L N 1.314 122.531 121.223 -0.009 0.000 2.456 369 L HA 0.057 4.300 4.340 -0.161 0.000 0.272 369 L C -0.967 175.910 176.870 0.012 0.000 1.189 369 L CA -1.156 53.686 54.840 0.004 0.000 0.846 369 L CB 0.290 42.353 42.059 0.006 0.000 1.111 369 L HN 0.007 nan 8.230 nan 0.000 0.475 370 P HA -0.123 nan 4.420 nan 0.000 0.218 370 P C 1.285 178.603 177.300 0.029 0.000 1.149 370 P CA 1.269 64.378 63.100 0.015 0.000 0.817 370 P CB 0.186 31.894 31.700 0.012 0.000 0.785 371 G N -0.039 108.803 108.800 0.070 0.000 2.484 371 G HA2 -0.011 3.853 3.960 -0.161 0.000 0.218 371 G HA3 -0.011 3.853 3.960 -0.161 0.000 0.218 371 G C 0.541 175.517 174.900 0.128 0.000 1.130 371 G CA 0.095 45.283 45.100 0.148 0.000 0.784 371 G HN 0.204 nan 8.290 nan 0.000 0.543 372 V N 1.248 121.198 119.914 0.061 0.000 2.406 372 V HA 0.500 4.523 4.120 -0.161 0.000 0.272 372 V C 1.157 177.260 176.094 0.015 0.000 1.043 372 V CA 0.124 62.442 62.300 0.031 0.000 0.915 372 V CB 1.081 32.904 31.823 0.000 0.000 0.988 372 V HN 0.282 nan 8.190 nan 0.000 0.466 373 A N 4.256 127.085 122.820 0.015 0.000 1.911 373 A HA 0.253 4.477 4.320 -0.161 0.000 0.212 373 A C 0.795 178.373 177.584 -0.009 0.000 1.189 373 A CA 0.580 52.618 52.037 0.003 0.000 0.639 373 A CB 0.211 19.215 19.000 0.007 0.000 0.839 373 A HN 0.769 nan 8.150 nan 0.000 0.449 374 E N -0.974 119.219 120.200 -0.013 0.000 2.380 374 E HA 0.420 4.673 4.350 -0.161 0.000 0.281 374 E C -1.533 175.049 176.600 -0.030 0.000 0.999 374 E CA -0.209 56.178 56.400 -0.022 0.000 0.800 374 E CB 1.573 31.260 29.700 -0.021 0.000 1.228 374 E HN 0.235 nan 8.360 nan 0.000 0.436 375 T N 1.044 115.574 114.554 -0.040 0.000 2.876 375 T HA 0.782 5.035 4.350 -0.161 0.000 0.289 375 T C -0.570 174.102 174.700 -0.047 0.000 1.014 375 T CA -0.897 61.170 62.100 -0.055 0.000 0.986 375 T CB 1.392 70.207 68.868 -0.088 0.000 1.021 375 T HN 0.621 nan 8.240 nan 0.000 0.458 376 R N 0.547 121.026 120.500 -0.036 0.000 2.774 376 R HA 0.858 5.101 4.340 -0.161 0.000 0.272 376 R C -1.378 174.928 176.300 0.011 0.000 1.000 376 R CA -0.921 55.172 56.100 -0.011 0.000 0.906 376 R CB 1.731 32.036 30.300 0.008 0.000 1.227 376 R HN 0.965 nan 8.270 nan 0.000 0.468 377 S N -0.115 115.614 115.700 0.049 0.000 2.567 377 S HA 0.578 4.951 4.470 -0.161 0.000 0.270 377 S C -1.520 173.170 174.600 0.150 0.000 1.152 377 S CA -0.727 57.552 58.200 0.132 0.000 0.835 377 S CB 2.008 65.287 63.200 0.132 0.000 1.115 377 S HN 0.745 nan 8.310 nan 0.000 0.459 378 V N 1.624 121.654 119.914 0.193 0.000 2.888 378 V HA 0.769 4.792 4.120 -0.161 0.000 0.309 378 V C 1.054 177.236 176.094 0.147 0.000 1.114 378 V CA 0.937 63.331 62.300 0.157 0.000 0.940 378 V CB 0.991 32.923 31.823 0.182 0.000 1.021 378 V HN 2.452 nan 8.190 nan 0.000 0.426 379 G N 5.117 113.968 108.800 0.084 0.000 2.685 379 G HA2 -0.289 3.574 3.960 -0.161 0.000 0.329 379 G HA3 -0.289 3.574 3.960 -0.161 0.000 0.329 379 G C 0.389 175.277 174.900 -0.019 0.000 1.271 379 G CA 0.785 45.895 45.100 0.016 0.000 1.003 379 G HN 1.282 nan 8.290 nan 0.000 0.549 380 L N 0.496 121.616 121.223 -0.172 0.000 3.062 380 L HA 0.530 4.773 4.340 -0.161 0.000 0.255 380 L C 0.409 177.076 176.870 -0.338 0.000 1.274 380 L CA -0.241 54.260 54.840 -0.565 0.000 1.047 380 L CB 0.710 42.451 42.059 -0.530 0.000 1.402 380 L HN 0.415 nan 8.230 nan 0.000 0.550 381 V N -0.385 119.569 119.914 0.066 0.000 2.540 381 V HA 0.959 4.982 4.120 -0.161 0.000 0.302 381 V C -0.175 176.195 176.094 0.461 0.000 1.035 381 V CA -0.056 62.415 62.300 0.284 0.000 0.873 381 V CB 1.737 33.725 31.823 0.275 0.000 0.992 381 V HN 0.248 nan 8.190 nan 0.000 0.428 382 G N 4.042 113.134 108.800 0.485 0.000 2.649 382 G HA2 0.753 4.616 3.960 -0.161 0.000 0.290 382 G HA3 0.753 4.616 3.960 -0.161 0.000 0.290 382 G C -0.984 174.009 174.900 0.155 0.000 1.426 382 G CA -0.104 45.163 45.100 0.278 0.000 0.794 382 G HN 1.759 nan 8.290 nan 0.000 0.483 383 C N -1.552 117.777 119.300 0.050 0.000 3.239 383 C HA 0.868 5.231 4.460 -0.161 0.000 0.317 383 C C -1.030 173.946 174.990 -0.024 0.000 1.310 383 C CA -0.910 58.123 59.018 0.025 0.000 1.371 383 C CB 1.149 28.921 27.740 0.052 0.000 1.714 383 C HN 0.800 nan 8.230 nan 0.000 0.473 384 V N 2.400 122.297 119.914 -0.030 0.000 2.483 384 V HA 0.485 4.508 4.120 -0.161 0.000 0.297 384 V C -0.324 175.754 176.094 -0.027 0.000 1.027 384 V CA 0.014 62.289 62.300 -0.042 0.000 0.855 384 V CB 1.458 33.246 31.823 -0.059 0.000 0.995 384 V HN 0.979 nan 8.190 nan 0.000 0.424 385 Q N 3.301 123.091 119.800 -0.016 0.000 2.274 385 Q HA 0.417 4.660 4.340 -0.161 0.000 0.256 385 Q C -1.232 174.779 176.000 0.019 0.000 0.927 385 Q CA -0.351 55.452 55.803 -0.000 0.000 0.939 385 Q CB 1.185 29.923 28.738 0.000 0.000 1.201 385 Q HN 0.848 nan 8.270 nan 0.000 0.426 386 C N 5.587 124.914 119.300 0.044 0.000 2.345 386 C HA 0.674 5.037 4.460 -0.161 0.000 0.323 386 C C -0.330 174.787 174.990 0.213 0.000 1.276 386 C CA -0.778 58.316 59.018 0.126 0.000 1.543 386 C CB -0.110 27.656 27.740 0.044 0.000 2.211 386 C HN 0.773 nan 8.230 nan 0.000 0.493 387 L N 2.868 124.207 121.223 0.193 0.000 2.350 387 L HA 0.634 4.878 4.340 -0.161 0.000 0.260 387 L C -0.404 176.384 176.870 -0.136 0.000 1.015 387 L CA -0.608 54.267 54.840 0.058 0.000 0.821 387 L CB 1.424 43.488 42.059 0.010 0.000 1.370 387 L HN 0.518 nan 8.230 nan 0.000 0.416 396 T N -0.699 113.859 114.554 0.007 0.000 2.810 396 T HA 0.591 4.845 4.350 -0.161 0.000 0.277 396 T C 1.681 176.391 174.700 0.018 0.000 0.973 396 T CA 0.934 63.038 62.100 0.007 0.000 0.949 396 T CB 1.424 70.292 68.868 -0.000 0.000 1.075 396 T HN 1.434 nan 8.240 nan 0.000 0.537 397 A N -0.251 122.579 122.820 0.017 0.000 2.066 397 A HA 0.066 4.289 4.320 -0.161 0.000 0.218 397 A C 2.124 179.733 177.584 0.042 0.000 1.157 397 A CA 1.023 53.075 52.037 0.025 0.000 0.670 397 A CB -0.956 18.055 19.000 0.018 0.000 0.804 397 A HN 0.891 nan 8.150 nan 0.000 0.453 398 E N 0.703 120.927 120.200 0.039 0.000 2.110 398 E HA -0.144 4.109 4.350 -0.161 0.000 0.193 398 E C 1.281 177.936 176.600 0.093 0.000 0.988 398 E CA 1.429 57.864 56.400 0.058 0.000 0.804 398 E CB -0.121 29.594 29.700 0.025 0.000 0.745 398 E HN 0.553 nan 8.360 nan 0.000 0.458 399 D N -0.006 120.437 120.400 0.072 0.000 2.183 399 D HA -0.119 4.425 4.640 -0.161 0.000 0.203 399 D C 1.675 178.064 176.300 0.147 0.000 0.969 399 D CA 0.713 54.790 54.000 0.128 0.000 0.842 399 D CB -0.040 40.805 40.800 0.075 0.000 0.957 399 D HN 0.102 nan 8.370 nan 0.000 0.484 400 K N 0.762 121.214 120.400 0.086 0.000 2.097 400 K HA -0.021 4.202 4.320 -0.161 0.000 0.205 400 K C 1.904 178.541 176.600 0.060 0.000 1.050 400 K CA 0.912 57.233 56.287 0.057 0.000 0.938 400 K CB 0.120 32.640 32.500 0.034 0.000 0.718 400 K HN -0.016 nan 8.250 nan 0.000 0.442 401 A N 0.287 123.161 122.820 0.090 0.000 2.016 401 A HA -0.071 4.152 4.320 -0.161 0.000 0.217 401 A C 1.857 179.527 177.584 0.143 0.000 1.162 401 A CA 0.545 52.642 52.037 0.100 0.000 0.662 401 A CB -0.556 18.510 19.000 0.110 0.000 0.812 401 A HN 0.475 nan 8.150 nan 0.000 0.450 402 F N 0.934 120.874 119.950 -0.016 0.000 2.146 402 F HA -0.156 4.274 4.527 -0.161 0.000 0.298 402 F C 2.412 178.147 175.800 -0.108 0.000 1.096 402 F CA 2.016 59.946 58.000 -0.118 0.000 1.275 402 F CB -0.060 38.842 39.000 -0.164 0.000 1.008 402 F HN 0.203 nan 8.300 nan 0.000 0.480 403 T N 1.347 115.827 114.554 -0.124 0.000 2.857 403 T HA -0.121 4.132 4.350 -0.161 0.000 0.266 403 T C 2.069 176.672 174.700 -0.162 0.000 1.048 403 T CA 1.232 63.209 62.100 -0.205 0.000 1.139 403 T CB -0.394 68.430 68.868 -0.074 0.000 0.874 403 T HN 0.235 nan 8.240 nan 0.000 0.455 404 L N 0.510 121.682 121.223 -0.086 0.000 2.079 404 L HA -0.126 4.117 4.340 -0.161 0.000 0.210 404 L C 2.746 179.568 176.870 -0.078 0.000 1.081 404 L CA 1.147 55.947 54.840 -0.067 0.000 0.752 404 L CB -0.277 41.765 42.059 -0.029 0.000 0.896 404 L HN 0.096 nan 8.230 nan 0.000 0.433 405 K N 0.095 120.443 120.400 -0.086 0.000 2.057 405 K HA -0.111 4.113 4.320 -0.161 0.000 0.207 405 K C 2.003 178.523 176.600 -0.134 0.000 1.049 405 K CA 1.384 57.627 56.287 -0.072 0.000 0.931 405 K CB -0.412 32.085 32.500 -0.005 0.000 0.714 405 K HN 0.302 nan 8.250 nan 0.000 0.440 406 I N 1.239 121.648 120.570 -0.267 0.000 2.163 406 I HA -0.331 3.743 4.170 -0.161 0.000 0.243 406 I C 2.287 178.322 176.117 -0.136 0.000 1.085 406 I CA 1.746 62.891 61.300 -0.258 0.000 1.347 406 I CB -0.383 37.376 38.000 -0.402 0.000 1.044 406 I HN 0.234 nan 8.210 nan 0.000 0.408 407 D N 0.893 121.223 120.400 -0.117 0.000 2.116 407 D HA -0.261 4.283 4.640 -0.161 0.000 0.193 407 D C 2.025 178.320 176.300 -0.009 0.000 0.998 407 D CA 1.755 55.719 54.000 -0.060 0.000 0.836 407 D CB -0.019 40.740 40.800 -0.068 0.000 0.951 407 D HN 0.339 nan 8.370 nan 0.000 0.449 408 E N -0.873 119.312 120.200 -0.025 0.000 2.110 408 E HA -0.186 4.068 4.350 -0.161 0.000 0.193 408 E C 2.180 178.821 176.600 0.068 0.000 0.988 408 E CA 0.634 57.039 56.400 0.009 0.000 0.804 408 E CB 0.008 29.695 29.700 -0.022 0.000 0.745 408 E HN 0.080 nan 8.360 nan 0.000 0.458 409 R N 0.441 120.954 120.500 0.022 0.000 2.090 409 R HA -0.045 4.198 4.340 -0.161 0.000 0.228 409 R C 2.073 178.391 176.300 0.030 0.000 1.110 409 R CA 1.101 57.215 56.100 0.023 0.000 0.973 409 R CB -0.776 29.516 30.300 -0.013 0.000 0.869 409 R HN 0.186 nan 8.270 nan 0.000 0.440 410 C N -0.283 119.030 119.300 0.023 0.000 2.429 410 C HA -0.053 4.311 4.460 -0.161 0.000 0.277 410 C C 2.371 177.391 174.990 0.049 0.000 1.262 410 C CA 0.741 59.771 59.018 0.019 0.000 1.733 410 C CB -1.200 26.543 27.740 0.005 0.000 2.010 410 C HN 0.555 nan 8.230 nan 0.000 0.483 411 F N 1.896 121.818 119.950 -0.045 0.000 2.095 411 F HA -0.181 4.249 4.527 -0.162 0.000 0.298 411 F C 2.336 178.117 175.800 -0.032 0.000 1.104 411 F CA 2.102 60.077 58.000 -0.041 0.000 1.232 411 F CB -0.443 38.532 39.000 -0.042 0.000 0.987 411 F HN 0.304 nan 8.300 nan 0.000 0.475 412 E N 0.117 120.401 120.200 0.140 0.000 2.204 412 E HA -0.184 4.069 4.350 -0.161 0.000 0.195 412 E C 1.884 178.457 176.600 -0.046 0.000 0.990 412 E CA 1.256 57.684 56.400 0.045 0.000 0.821 412 E CB -0.242 29.506 29.700 0.081 0.000 0.750 412 E HN 0.466 nan 8.360 nan 0.000 0.477 413 L N -0.731 120.466 121.223 -0.045 0.000 2.592 413 L HA 0.219 4.462 4.340 -0.161 0.000 0.227 413 L C 1.000 177.820 176.870 -0.082 0.000 1.127 413 L CA 0.190 54.999 54.840 -0.052 0.000 0.884 413 L CB 0.482 42.525 42.059 -0.026 0.000 1.065 413 L HN 0.250 nan 8.230 nan 0.000 0.457 414 G N 1.008 109.718 108.800 -0.150 0.000 2.145 414 G HA2 -0.206 3.657 3.960 -0.161 0.000 0.176 414 G HA3 -0.206 3.657 3.960 -0.161 0.000 0.176 414 G C -0.666 174.160 174.900 -0.124 0.000 1.013 414 G CA -0.103 44.896 45.100 -0.169 0.000 0.689 414 G HN 0.137 nan 8.290 nan 0.000 0.506 415 L N 0.660 121.814 121.223 -0.115 0.000 2.438 415 L HA 0.784 5.028 4.340 -0.161 0.000 0.270 415 L C -0.243 176.619 176.870 -0.013 0.000 0.972 415 L CA -1.154 53.652 54.840 -0.057 0.000 0.831 415 L CB 1.358 43.401 42.059 -0.025 0.000 1.273 415 L HN 0.122 nan 8.230 nan 0.000 0.405 416 I N 5.948 126.520 120.570 0.002 0.000 2.396 416 I HA 0.412 4.486 4.170 -0.161 0.000 0.289 416 I C 0.059 176.181 176.117 0.008 0.000 1.056 416 I CA -0.581 60.759 61.300 0.067 0.000 1.365 416 I CB 1.181 39.217 38.000 0.060 0.000 1.407 416 I HN 0.533 nan 8.210 nan 0.000 0.509 417 V N 4.021 123.938 119.914 0.005 0.000 2.919 417 V HA 0.571 4.594 4.120 -0.161 0.000 0.316 417 V C -0.084 175.965 176.094 -0.074 0.000 1.077 417 V CA -1.076 61.198 62.300 -0.043 0.000 0.977 417 V CB 1.842 33.641 31.823 -0.040 0.000 1.039 417 V HN 0.788 nan 8.190 nan 0.000 0.441 418 R N 3.521 123.946 120.500 -0.125 0.000 2.216 418 R HA 0.445 4.688 4.340 -0.161 0.000 0.332 418 R C -2.602 173.637 176.300 -0.102 0.000 1.056 418 R CA -1.834 54.175 56.100 -0.150 0.000 0.901 418 R CB 1.388 31.527 30.300 -0.269 0.000 1.039 418 R HN 0.665 nan 8.270 nan 0.000 0.456 419 P HA 0.117 nan 4.420 nan 0.000 0.281 419 P C -1.031 176.241 177.300 -0.046 0.000 1.252 419 P CA -0.409 62.654 63.100 -0.062 0.000 0.778 419 P CB 1.010 32.674 31.700 -0.061 0.000 0.895 420 L N 3.464 124.670 121.223 -0.029 0.000 2.492 420 L HA 0.411 4.655 4.340 -0.161 0.000 0.259 420 L C 0.837 177.706 176.870 -0.002 0.000 1.229 420 L CA 0.655 55.489 54.840 -0.009 0.000 0.903 420 L CB 0.482 42.548 42.059 0.011 0.000 1.114 420 L HN 0.794 nan 8.230 nan 0.000 0.494 421 G N 2.458 111.256 108.800 -0.003 0.000 2.601 421 G HA2 -0.383 3.480 3.960 -0.161 0.000 0.306 421 G HA3 -0.383 3.480 3.960 -0.161 0.000 0.306 421 G C 0.453 175.357 174.900 0.007 0.000 1.172 421 G CA 0.591 45.694 45.100 0.004 0.000 0.966 421 G HN 0.735 nan 8.290 nan 0.000 0.542 422 D N 1.371 121.780 120.400 0.014 0.000 2.358 422 D HA 0.325 4.868 4.640 -0.161 0.000 0.224 422 D C 0.855 177.159 176.300 0.007 0.000 1.123 422 D CA 0.067 54.081 54.000 0.023 0.000 0.833 422 D CB -0.211 40.613 40.800 0.040 0.000 0.946 422 D HN 0.563 nan 8.370 nan 0.000 0.505 423 L N 0.060 121.280 121.223 -0.003 0.000 2.334 423 L HA 0.432 4.675 4.340 -0.161 0.000 0.276 423 L C -0.447 176.407 176.870 -0.027 0.000 1.014 423 L CA -1.042 53.792 54.840 -0.009 0.000 0.815 423 L CB 2.399 44.462 42.059 0.007 0.000 1.268 423 L HN -0.111 nan 8.230 nan 0.000 0.428 424 C N 2.838 122.116 119.300 -0.037 0.000 2.255 424 C HA 0.521 4.885 4.460 -0.161 0.000 0.326 424 C C 0.340 175.314 174.990 -0.026 0.000 1.258 424 C CA -0.652 58.338 59.018 -0.046 0.000 1.676 424 C CB 0.629 28.331 27.740 -0.063 0.000 2.314 424 C HN 0.439 nan 8.230 nan 0.000 0.509 425 V N 6.678 126.572 119.914 -0.033 0.000 2.398 425 V HA 0.557 4.580 4.120 -0.161 0.000 0.286 425 V C 0.139 176.205 176.094 -0.046 0.000 1.026 425 V CA -0.252 62.041 62.300 -0.013 0.000 0.868 425 V CB 1.268 33.082 31.823 -0.015 0.000 0.982 425 V HN 0.740 nan 8.190 nan 0.000 0.443 426 I N 2.690 123.287 120.570 0.045 0.000 2.646 426 I HA 0.837 4.911 4.170 -0.161 0.000 0.299 426 I C -0.236 175.969 176.117 0.147 0.000 1.036 426 I CA -0.786 60.554 61.300 0.067 0.000 1.074 426 I CB 2.156 40.241 38.000 0.142 0.000 1.258 426 I HN 0.662 nan 8.210 nan 0.000 0.430 427 S N 3.613 119.337 115.700 0.040 0.000 2.680 427 S HA 0.462 4.835 4.470 -0.161 0.000 0.140 427 S C -2.877 171.697 174.600 -0.043 0.000 1.357 427 S CA -0.796 57.438 58.200 0.057 0.000 1.201 427 S CB 0.588 63.940 63.200 0.253 0.000 1.547 427 S HN 0.643 nan 8.310 nan 0.000 0.411 428 P HA 0.383 nan 4.420 nan 0.000 0.273 428 P C -2.805 174.407 177.300 -0.146 0.000 1.250 428 P CA -1.380 61.648 63.100 -0.119 0.000 0.793 428 P CB -0.803 30.828 31.700 -0.115 0.000 1.011 429 P HA 0.053 nan 4.420 nan 0.000 0.265 429 P C 1.036 178.238 177.300 -0.162 0.000 1.187 429 P CA 0.434 63.434 63.100 -0.167 0.000 0.766 429 P CB 0.098 31.675 31.700 -0.205 0.000 0.820 430 L N 2.417 123.551 121.223 -0.149 0.000 2.456 430 L HA -0.107 4.136 4.340 -0.161 0.000 0.224 430 L C 1.573 178.357 176.870 -0.144 0.000 1.148 430 L CA 1.024 55.769 54.840 -0.158 0.000 0.825 430 L CB -0.759 41.209 42.059 -0.151 0.000 0.937 430 L HN 0.440 nan 8.230 nan 0.000 0.450 431 I N -2.813 117.680 120.570 -0.128 0.000 3.793 431 I HA 0.115 4.188 4.170 -0.161 0.000 0.315 431 I C 0.971 177.026 176.117 -0.103 0.000 1.275 431 I CA -0.074 61.162 61.300 -0.107 0.000 1.214 431 I CB -0.517 37.430 38.000 -0.088 0.000 1.018 431 I HN -0.032 nan 8.210 nan 0.000 0.439 432 I N 2.660 123.158 120.570 -0.119 0.000 2.752 432 I HA -0.006 4.067 4.170 -0.161 0.000 0.289 432 I C 1.029 177.097 176.117 -0.081 0.000 1.197 432 I CA 0.275 61.512 61.300 -0.105 0.000 1.432 432 I CB 0.471 38.407 38.000 -0.106 0.000 1.359 432 I HN 0.551 nan 8.210 nan 0.000 0.571 433 S N 6.869 122.529 115.700 -0.068 0.000 2.669 433 S HA 0.369 4.742 4.470 -0.161 0.000 0.270 433 S C 1.174 175.721 174.600 -0.089 0.000 1.225 433 S CA -0.596 57.556 58.200 -0.080 0.000 0.991 433 S CB 1.491 64.656 63.200 -0.059 0.000 0.987 433 S HN 0.749 nan 8.310 nan 0.000 0.552 434 R N 0.377 120.756 120.500 -0.202 0.000 2.096 434 R HA -0.143 4.101 4.340 -0.161 0.000 0.240 434 R C 2.633 178.906 176.300 -0.046 0.000 1.139 434 R CA 1.640 57.536 56.100 -0.341 0.000 0.952 434 R CB -1.192 28.748 30.300 -0.601 0.000 0.854 434 R HN 0.837 nan 8.270 nan 0.000 0.436 435 A N 1.022 123.823 122.820 -0.031 0.000 1.883 435 A HA -0.267 3.957 4.320 -0.161 0.000 0.217 435 A C 2.059 179.678 177.584 0.059 0.000 1.186 435 A CA 1.598 53.652 52.037 0.029 0.000 0.624 435 A CB -0.512 18.500 19.000 0.020 0.000 0.822 435 A HN 0.390 nan 8.150 nan 0.000 0.444 436 Q N -0.747 119.079 119.800 0.042 0.000 2.172 436 Q HA 0.001 4.244 4.340 -0.161 0.000 0.200 436 Q C 2.035 178.071 176.000 0.059 0.000 0.964 436 Q CA 1.167 56.994 55.803 0.040 0.000 0.855 436 Q CB -0.253 28.473 28.738 -0.022 0.000 0.918 436 Q HN 0.739 nan 8.270 nan 0.000 0.444 437 I N 1.191 121.822 120.570 0.102 0.000 2.163 437 I HA -0.304 3.769 4.170 -0.161 0.000 0.243 437 I C 1.538 177.747 176.117 0.154 0.000 1.085 437 I CA 1.146 62.554 61.300 0.180 0.000 1.347 437 I CB -0.299 37.895 38.000 0.324 0.000 1.044 437 I HN 0.199 nan 8.210 nan 0.000 0.408 438 D N 0.798 121.301 120.400 0.171 0.000 2.104 438 D HA -0.199 4.344 4.640 -0.161 0.000 0.194 438 D C 2.047 178.388 176.300 0.069 0.000 0.994 438 D CA 1.285 55.355 54.000 0.117 0.000 0.830 438 D CB -0.359 40.519 40.800 0.130 0.000 0.959 438 D HN 0.419 nan 8.370 nan 0.000 0.452 439 E N 0.230 120.471 120.200 0.069 0.000 2.070 439 E HA -0.210 4.043 4.350 -0.161 0.000 0.197 439 E C 2.118 178.742 176.600 0.041 0.000 1.004 439 E CA 0.920 57.353 56.400 0.056 0.000 0.805 439 E CB -0.195 29.550 29.700 0.076 0.000 0.744 439 E HN 0.250 nan 8.360 nan 0.000 0.451 440 M N 0.601 120.228 119.600 0.044 0.000 2.117 440 M HA -0.166 4.218 4.480 -0.161 0.000 0.262 440 M C 2.135 178.443 176.300 0.014 0.000 1.065 440 M CA 1.382 56.699 55.300 0.030 0.000 1.114 440 M CB 0.131 32.758 32.600 0.046 0.000 1.361 440 M HN -0.008 nan 8.290 nan 0.000 0.408 441 V N 0.617 120.539 119.914 0.014 0.000 2.453 441 V HA -0.161 3.862 4.120 -0.161 0.000 0.247 441 V C 2.663 178.747 176.094 -0.016 0.000 1.048 441 V CA 1.629 63.919 62.300 -0.016 0.000 1.049 441 V CB -1.336 30.467 31.823 -0.034 0.000 0.672 441 V HN 0.634 nan 8.190 nan 0.000 0.457 442 A N 0.186 123.005 122.820 -0.001 0.000 1.902 442 A HA -0.171 4.052 4.320 -0.161 0.000 0.217 442 A C 2.178 179.758 177.584 -0.007 0.000 1.181 442 A CA 1.841 53.877 52.037 -0.002 0.000 0.623 442 A CB -0.518 18.487 19.000 0.008 0.000 0.818 442 A HN 0.499 nan 8.150 nan 0.000 0.443 443 I N -0.767 119.800 120.570 -0.005 0.000 2.179 443 I HA -0.334 3.740 4.170 -0.161 0.000 0.242 443 I C 2.787 178.891 176.117 -0.021 0.000 1.088 443 I CA 1.695 62.987 61.300 -0.012 0.000 1.357 443 I CB -0.373 37.621 38.000 -0.011 0.000 1.051 443 I HN 0.353 nan 8.210 nan 0.000 0.409 444 M N -0.201 119.384 119.600 -0.026 0.000 2.080 444 M HA -0.268 4.116 4.480 -0.161 0.000 0.260 444 M C 2.565 178.839 176.300 -0.043 0.000 1.068 444 M CA 1.842 57.118 55.300 -0.040 0.000 1.109 444 M CB -0.558 32.015 32.600 -0.046 0.000 1.342 444 M HN 0.156 nan 8.290 nan 0.000 0.405 445 R N 0.291 120.771 120.500 -0.034 0.000 2.083 445 R HA -0.221 4.022 4.340 -0.161 0.000 0.237 445 R C 2.226 178.513 176.300 -0.022 0.000 1.137 445 R CA 2.006 58.088 56.100 -0.029 0.000 0.951 445 R CB -0.293 29.992 30.300 -0.024 0.000 0.851 445 R HN 0.437 nan 8.270 nan 0.000 0.434 446 Q N -0.452 119.337 119.800 -0.018 0.000 2.050 446 Q HA -0.164 4.079 4.340 -0.161 0.000 0.202 446 Q C 1.919 177.909 176.000 -0.017 0.000 0.980 446 Q CA 1.804 57.599 55.803 -0.012 0.000 0.840 446 Q CB -0.136 28.596 28.738 -0.009 0.000 0.898 446 Q HN 0.495 nan 8.270 nan 0.000 0.424 447 A N 0.356 123.159 122.820 -0.030 0.000 1.930 447 A HA -0.130 4.093 4.320 -0.161 0.000 0.217 447 A C 1.927 179.468 177.584 -0.071 0.000 1.175 447 A CA 1.082 53.092 52.037 -0.044 0.000 0.627 447 A CB -0.487 18.482 19.000 -0.052 0.000 0.815 447 A HN 0.451 nan 8.150 nan 0.000 0.443 448 I N 0.246 120.772 120.570 -0.073 0.000 2.286 448 I HA -0.208 3.866 4.170 -0.161 0.000 0.245 448 I C 2.850 178.958 176.117 -0.013 0.000 1.104 448 I CA 1.742 62.992 61.300 -0.083 0.000 1.397 448 I CB -0.522 37.438 38.000 -0.068 0.000 1.072 448 I HN 0.509 nan 8.210 nan 0.000 0.417 449 T N -1.712 112.843 114.554 0.001 0.000 2.788 449 T HA -0.169 4.084 4.350 -0.161 0.000 0.268 449 T C 1.666 176.390 174.700 0.040 0.000 1.044 449 T CA 1.260 63.376 62.100 0.026 0.000 1.139 449 T CB -0.423 68.454 68.868 0.015 0.000 0.867 449 T HN 0.386 nan 8.240 nan 0.000 0.454 450 E N 0.577 120.793 120.200 0.027 0.000 2.046 450 E HA -0.032 4.221 4.350 -0.161 0.000 0.190 450 E C 2.436 179.082 176.600 0.076 0.000 0.982 450 E CA 1.041 57.465 56.400 0.041 0.000 0.800 450 E CB -0.171 29.543 29.700 0.024 0.000 0.756 450 E HN 0.347 nan 8.360 nan 0.000 0.449 451 V N 0.914 120.862 119.914 0.057 0.000 2.453 451 V HA -0.201 3.822 4.120 -0.161 0.000 0.247 451 V C 2.242 178.499 176.094 0.270 0.000 1.048 451 V CA 1.557 63.924 62.300 0.111 0.000 1.049 451 V CB -0.264 31.496 31.823 -0.104 0.000 0.672 451 V HN 0.176 nan 8.190 nan 0.000 0.457 452 S N 0.546 116.386 115.700 0.233 0.000 2.356 452 S HA -0.181 4.193 4.470 -0.161 0.000 0.223 452 S C 2.247 176.963 174.600 0.193 0.000 1.032 452 S CA 1.506 59.872 58.200 0.276 0.000 1.005 452 S CB -0.511 62.814 63.200 0.208 0.000 0.867 452 S HN 0.648 nan 8.310 nan 0.000 0.449 453 A N 1.375 124.278 122.820 0.138 0.000 1.933 453 A HA 0.125 4.348 4.320 -0.161 0.000 0.218 453 A C 2.299 179.948 177.584 0.109 0.000 1.175 453 A CA 1.661 53.756 52.037 0.098 0.000 0.628 453 A CB -0.922 18.118 19.000 0.067 0.000 0.814 453 A HN 0.517 nan 8.150 nan 0.000 0.444 454 A N -1.323 121.590 122.820 0.155 0.000 2.014 454 A HA -0.072 4.152 4.320 -0.161 0.000 0.218 454 A C 1.818 179.476 177.584 0.124 0.000 1.163 454 A CA 1.617 53.736 52.037 0.137 0.000 0.652 454 A CB -0.661 18.434 19.000 0.159 0.000 0.808 454 A HN 0.617 nan 8.150 nan 0.000 0.449 455 H N -0.929 118.189 119.070 0.079 0.000 2.539 455 H HA 0.366 4.826 4.556 -0.161 0.000 0.267 455 H C 1.135 176.456 175.328 -0.010 0.000 0.982 455 H CA 0.183 56.254 56.048 0.037 0.000 1.146 455 H CB 0.029 29.814 29.762 0.038 0.000 1.382 455 H HN 0.595 nan 8.280 nan 0.000 0.577 456 G N 0.678 109.541 108.800 0.104 0.000 2.689 456 G HA2 -0.189 3.674 3.960 -0.161 0.000 0.273 456 G HA3 -0.189 3.674 3.960 -0.161 0.000 0.273 456 G C -0.594 174.323 174.900 0.028 0.000 1.062 456 G CA 0.085 45.212 45.100 0.045 0.000 1.279 456 G HN 0.292 nan 8.290 nan 0.000 0.547 457 L N 0.000 121.244 121.223 0.035 0.000 2.949 457 L HA 0.000 4.243 4.340 -0.161 0.000 0.249 457 L CA 0.000 54.848 54.840 0.013 0.000 0.813 457 L CB 0.000 42.060 42.059 0.002 0.000 0.961 457 L HN 0.000 nan 8.230 nan 0.000 0.502