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 3ahx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKLRFPKDF IFGTATAAYQ IEGAYKEDEK GESIWDRFSH IPGNVAKMHN DATA SEQUENCE GDIACDHYHR YKEDVQLLKS LGIKSYRFSI AWPRIFPKGF GEINQKGIQF DATA SEQUENCE YRDLIDELIK NDIEPAITIY HWDLPQKLQD IGGWANPQVA DYYVDYANLL DATA SEQUENCE FREFGDRVKT WITHNEPWVA SYLGYALGVH APGIKDMKMA LLAAHNILLS DATA SEQUENCE HFKAVKAYRE LEQDGQIGIT LNLSTCYSNS ADEEDIAAAH RSDGWNNRWF DATA SEQUENCE LDAALKGTYP EDMIKIFSDT NIMPELPKEL FTEVFETSDF LGINYYTRQV DATA SEQUENCE VKNNSEAFIG AESVAMDNPK TEMGWEIYPQ GLYDLLTRIH RDYGNIDLYI DATA SEQUENCE TENGAAFNDM VNRDGKVEDE NRLDYLYTHF AAALSAIEAG VPLKGYYIWS DATA SEQUENCE FMDNFEWAEG YEKRFGIVHV NYKTQERTIK KSAYWYKELI ERSN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.460 32.600 -0.233 0.000 1.302 2 E N 2.579 122.870 120.200 0.152 0.000 2.383 2 E HA 0.321 4.671 4.350 -0.000 0.000 0.264 2 E C -0.603 176.152 176.600 0.258 0.000 1.050 2 E CA -0.443 56.050 56.400 0.156 0.000 0.896 2 E CB 0.990 30.751 29.700 0.103 0.000 0.982 2 E HN 0.235 nan 8.360 nan 0.000 0.424 3 K N 2.914 123.424 120.400 0.184 0.000 2.401 3 K HA 0.166 4.486 4.320 -0.000 0.000 0.278 3 K C -0.074 176.595 176.600 0.116 0.000 1.018 3 K CA -0.073 56.329 56.287 0.192 0.000 0.981 3 K CB 0.408 32.968 32.500 0.100 0.000 0.933 3 K HN 0.525 nan 8.250 nan 0.000 0.477 4 L N 3.011 124.292 121.223 0.096 0.000 2.371 4 L HA 0.358 4.698 4.340 -0.000 0.000 0.272 4 L C 0.794 177.664 176.870 -0.000 0.000 1.124 4 L CA -0.235 54.611 54.840 0.008 0.000 0.816 4 L CB 0.537 42.599 42.059 0.005 0.000 1.129 4 L HN 0.382 nan 8.230 nan 0.000 0.448 5 R N 2.463 122.950 120.500 -0.022 0.000 2.514 5 R HA 0.459 4.799 4.340 -0.000 0.000 0.296 5 R C -1.565 174.729 176.300 -0.011 0.000 1.012 5 R CA -0.537 55.579 56.100 0.026 0.000 0.897 5 R CB 1.311 31.601 30.300 -0.015 0.000 1.184 5 R HN 0.312 nan 8.270 nan 0.000 0.440 6 F N 3.811 123.752 119.950 -0.015 0.000 2.408 6 F HA 0.510 5.037 4.527 -0.000 0.000 0.325 6 F C -1.536 174.256 175.800 -0.014 0.000 1.082 6 F CA -2.298 55.655 58.000 -0.079 0.000 1.032 6 F CB 0.807 39.695 39.000 -0.187 0.000 1.259 6 F HN 0.413 nan 8.300 nan 0.000 0.503 7 P HA 0.031 nan 4.420 nan 0.000 0.268 7 P C 0.058 177.467 177.300 0.181 0.000 1.208 7 P CA -0.105 63.068 63.100 0.122 0.000 0.777 7 P CB 0.467 32.230 31.700 0.105 0.000 0.875 8 K N 1.389 121.864 120.400 0.125 0.000 2.209 8 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 8 K C 0.715 177.387 176.600 0.119 0.000 1.048 8 K CA 1.724 58.082 56.287 0.119 0.000 0.940 8 K CB -0.541 32.002 32.500 0.072 0.000 0.729 8 K HN 0.358 nan 8.250 nan 0.000 0.451 9 D N 0.300 120.767 120.400 0.113 0.000 2.340 9 D HA -0.067 4.573 4.640 -0.000 0.000 0.220 9 D C 0.052 176.400 176.300 0.081 0.000 1.039 9 D CA -0.442 53.607 54.000 0.082 0.000 0.866 9 D CB -0.430 40.405 40.800 0.058 0.000 0.913 9 D HN 0.236 nan 8.370 nan 0.000 0.523 10 F N 1.077 120.994 119.950 -0.055 0.000 2.518 10 F HA 0.244 4.771 4.527 -0.000 0.000 0.359 10 F C 0.425 176.052 175.800 -0.289 0.000 1.118 10 F CA -0.439 57.446 58.000 -0.192 0.000 1.287 10 F CB 0.511 39.357 39.000 -0.257 0.000 1.132 10 F HN -0.238 nan 8.300 nan 0.000 0.587 11 I N 6.509 126.595 120.570 -0.807 0.000 2.325 11 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 11 I C -0.952 174.733 176.117 -0.720 0.000 1.019 11 I CA -0.194 60.773 61.300 -0.556 0.000 1.302 11 I CB 0.456 38.254 38.000 -0.336 0.000 1.401 11 I HN 0.359 nan 8.210 nan 0.000 0.485 12 F N 4.465 124.270 119.950 -0.241 0.000 2.444 12 F HA 0.709 5.236 4.527 -0.000 0.000 0.342 12 F C 0.723 176.393 175.800 -0.217 0.000 1.121 12 F CA -0.398 57.516 58.000 -0.143 0.000 0.997 12 F CB 1.827 40.716 39.000 -0.186 0.000 1.130 12 F HN 0.434 nan 8.300 nan 0.000 0.454 13 G N 0.640 109.411 108.800 -0.048 0.000 2.921 13 G HA2 0.632 4.592 3.960 -0.000 0.000 0.291 13 G HA3 0.632 4.592 3.960 -0.000 0.000 0.291 13 G C -1.500 173.629 174.900 0.381 0.000 1.370 13 G CA -0.740 44.339 45.100 -0.034 0.000 0.847 13 G HN 0.574 nan 8.290 nan 0.000 0.532 14 T N -1.861 112.984 114.554 0.484 0.000 2.868 14 T HA 0.733 5.083 4.350 -0.000 0.000 0.306 14 T C -1.151 173.829 174.700 0.467 0.000 1.224 14 T CA 0.352 62.740 62.100 0.480 0.000 1.012 14 T CB 1.539 70.632 68.868 0.375 0.000 1.221 14 T HN 1.640 nan 8.240 nan 0.000 0.499 15 A N 1.598 124.615 122.820 0.329 0.000 2.515 15 A HA 0.973 5.293 4.320 -0.000 0.000 0.296 15 A C -0.086 177.463 177.584 -0.058 0.000 1.094 15 A CA -0.369 51.774 52.037 0.176 0.000 0.718 15 A CB 1.697 20.913 19.000 0.359 0.000 1.307 15 A HN 1.304 nan 8.150 nan 0.000 0.408 16 T N -2.243 112.287 114.554 -0.039 0.000 2.754 16 T HA 0.883 5.233 4.350 -0.000 0.000 0.296 16 T C -0.503 174.260 174.700 0.105 0.000 1.205 16 T CA -0.133 61.871 62.100 -0.160 0.000 1.009 16 T CB 1.374 70.236 68.868 -0.010 0.000 1.368 16 T HN 2.260 nan 8.240 nan 0.000 0.509 17 A N -0.320 122.530 122.820 0.050 0.000 2.475 17 A HA 0.904 5.224 4.320 -0.000 0.000 0.301 17 A C 1.226 178.817 177.584 0.012 0.000 1.059 17 A CA -0.383 51.560 52.037 -0.156 0.000 0.710 17 A CB 1.128 19.677 19.000 -0.752 0.000 1.288 17 A HN 1.600 nan 8.150 nan 0.000 0.408 18 A N 0.608 123.507 122.820 0.132 0.000 1.865 18 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 18 A C 1.845 179.526 177.584 0.160 0.000 1.191 18 A CA 2.313 54.501 52.037 0.251 0.000 0.623 18 A CB -1.078 18.147 19.000 0.375 0.000 0.826 18 A HN 1.352 nan 8.150 nan 0.000 0.444 19 Y N 0.657 120.989 120.300 0.053 0.000 2.274 19 Y HA -0.198 4.352 4.550 -0.000 0.000 0.290 19 Y C 2.486 178.261 175.900 -0.208 0.000 1.145 19 Y CA 2.150 60.230 58.100 -0.035 0.000 1.203 19 Y CB -0.189 38.290 38.460 0.032 0.000 0.984 19 Y HN 0.473 nan 8.280 nan 0.000 0.533 20 Q N -0.589 119.070 119.800 -0.234 0.000 2.311 20 Q HA -0.012 4.328 4.340 -0.000 0.000 0.203 20 Q C 1.869 177.793 176.000 -0.127 0.000 0.954 20 Q CA 1.635 57.269 55.803 -0.282 0.000 0.885 20 Q CB 0.157 28.713 28.738 -0.303 0.000 0.963 20 Q HN 0.764 nan 8.270 nan 0.000 0.471 21 I N -4.411 116.113 120.570 -0.078 0.000 4.624 21 I HA 0.166 4.335 4.170 -0.000 0.000 0.327 21 I C 1.420 177.578 176.117 0.067 0.000 1.295 21 I CA -0.002 61.297 61.300 -0.002 0.000 1.267 21 I CB 0.256 38.233 38.000 -0.039 0.000 1.249 21 I HN -0.125 nan 8.210 nan 0.000 0.440 22 E N 2.483 122.723 120.200 0.067 0.000 2.072 22 E HA 0.141 4.491 4.350 -0.000 0.000 0.190 22 E C 1.583 178.192 176.600 0.015 0.000 0.982 22 E CA 1.017 57.490 56.400 0.122 0.000 0.803 22 E CB -0.203 29.566 29.700 0.116 0.000 0.755 22 E HN 0.670 nan 8.360 nan 0.000 0.453 23 G N 0.826 109.575 108.800 -0.085 0.000 2.552 23 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.265 23 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.265 23 G C 0.524 175.355 174.900 -0.115 0.000 1.234 23 G CA 0.401 45.452 45.100 -0.081 0.000 0.944 23 G HN 1.010 nan 8.290 nan 0.000 0.568 24 A N -2.370 120.401 122.820 -0.081 0.000 2.704 24 A HA -0.061 4.259 4.320 -0.000 0.000 0.299 24 A C 1.227 178.656 177.584 -0.257 0.000 1.507 24 A CA 2.378 54.262 52.037 -0.254 0.000 0.776 24 A CB -2.105 16.416 19.000 -0.797 0.000 1.027 24 A HN 2.580 nan 8.150 nan 0.000 0.475 25 Y N -1.744 118.443 120.300 -0.188 0.000 2.483 25 Y HA 0.151 4.701 4.550 -0.000 0.000 0.291 25 Y C 1.444 177.288 175.900 -0.094 0.000 1.143 25 Y CA 1.798 59.828 58.100 -0.116 0.000 1.289 25 Y CB -0.115 38.322 38.460 -0.038 0.000 0.983 25 Y HN 0.384 nan 8.280 nan 0.000 0.556 26 K N 0.251 120.208 120.400 -0.739 0.000 2.447 26 K HA 0.170 4.490 4.320 -0.000 0.000 0.205 26 K C -0.260 176.131 176.600 -0.349 0.000 1.059 26 K CA -0.125 55.784 56.287 -0.629 0.000 1.065 26 K CB 0.575 32.579 32.500 -0.826 0.000 0.885 26 K HN 0.344 nan 8.250 nan 0.000 0.545 27 E N 1.253 121.261 120.200 -0.322 0.000 2.349 27 E HA 0.012 4.362 4.350 -0.000 0.000 0.262 27 E C -0.580 175.907 176.600 -0.189 0.000 1.088 27 E CA -0.258 56.006 56.400 -0.226 0.000 0.899 27 E CB 0.576 30.134 29.700 -0.236 0.000 1.044 27 E HN 0.075 nan 8.360 nan 0.000 0.420 28 D N 2.047 122.398 120.400 -0.082 0.000 2.772 28 D HA -0.188 4.452 4.640 -0.000 0.000 0.233 28 D C -0.487 175.792 176.300 -0.035 0.000 1.143 28 D CA 1.298 55.285 54.000 -0.023 0.000 0.700 28 D CB -1.137 39.688 40.800 0.041 0.000 1.076 28 D HN 0.644 nan 8.370 nan 0.000 0.430 29 E N -2.028 118.136 120.200 -0.060 0.000 2.971 29 E HA -0.278 4.072 4.350 -0.000 0.000 0.278 29 E C 0.453 177.021 176.600 -0.053 0.000 1.009 29 E CA 1.361 57.728 56.400 -0.054 0.000 0.862 29 E CB -1.088 28.594 29.700 -0.030 0.000 1.436 29 E HN 0.676 nan 8.360 nan 0.000 0.434 30 K N 0.672 121.025 120.400 -0.078 0.000 2.489 30 K HA 0.237 4.557 4.320 -0.000 0.000 0.278 30 K C 0.767 177.338 176.600 -0.048 0.000 1.000 30 K CA 0.677 56.933 56.287 -0.051 0.000 1.012 30 K CB 0.393 32.839 32.500 -0.090 0.000 0.903 30 K HN 0.186 nan 8.250 nan 0.000 0.485 31 G N 2.717 111.509 108.800 -0.013 0.000 2.539 31 G HA2 0.025 3.985 3.960 -0.000 0.000 0.258 31 G HA3 0.025 3.985 3.960 -0.000 0.000 0.258 31 G C -0.798 174.099 174.900 -0.005 0.000 1.202 31 G CA -0.529 44.556 45.100 -0.025 0.000 0.851 31 G HN 0.821 nan 8.290 nan 0.000 0.556 32 E N -0.319 119.873 120.200 -0.014 0.000 2.376 32 E HA 0.248 4.598 4.350 -0.000 0.000 0.266 32 E C 0.714 177.331 176.600 0.029 0.000 1.009 32 E CA -0.195 56.216 56.400 0.018 0.000 0.902 32 E CB 0.428 30.125 29.700 -0.004 0.000 0.972 32 E HN 0.481 nan 8.360 nan 0.000 0.439 33 S N 3.596 119.349 115.700 0.087 0.000 2.745 33 S HA 0.217 4.686 4.470 -0.000 0.000 0.292 33 S C 1.464 176.099 174.600 0.058 0.000 1.133 33 S CA -0.480 57.778 58.200 0.095 0.000 0.998 33 S CB 0.746 64.065 63.200 0.199 0.000 1.087 33 S HN 0.670 nan 8.310 nan 0.000 0.551 34 I N -2.825 117.772 120.570 0.045 0.000 2.493 34 I HA 0.040 4.210 4.170 -0.000 0.000 0.254 34 I C 1.731 177.757 176.117 -0.152 0.000 1.160 34 I CA 0.885 62.146 61.300 -0.066 0.000 1.445 34 I CB -0.406 37.527 38.000 -0.111 0.000 1.086 34 I HN 0.630 nan 8.210 nan 0.000 0.433 35 W N 2.122 123.368 121.300 -0.091 0.000 2.436 35 W HA -0.071 4.589 4.660 -0.000 0.000 0.284 35 W C 2.308 178.741 176.519 -0.143 0.000 1.225 35 W CA 1.017 58.224 57.345 -0.230 0.000 1.271 35 W CB -0.138 28.864 29.460 -0.763 0.000 1.114 35 W HN 0.137 nan 8.180 nan 0.000 0.559 36 D N -0.078 120.403 120.400 0.134 0.000 2.104 36 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 36 D C 2.022 178.289 176.300 -0.054 0.000 0.994 36 D CA 1.444 55.501 54.000 0.095 0.000 0.830 36 D CB -0.353 40.508 40.800 0.101 0.000 0.959 36 D HN 0.053 nan 8.370 nan 0.000 0.452 37 R N 0.233 120.733 120.500 -0.001 0.000 2.062 37 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 37 R C 2.182 178.533 176.300 0.085 0.000 1.136 37 R CA 0.979 57.087 56.100 0.013 0.000 0.948 37 R CB -1.176 29.125 30.300 0.001 0.000 0.845 37 R HN 0.105 nan 8.270 nan 0.000 0.430 38 F N 1.163 121.036 119.950 -0.127 0.000 2.095 38 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 38 F C 2.284 178.096 175.800 0.019 0.000 1.104 38 F CA 2.159 60.059 58.000 -0.168 0.000 1.232 38 F CB -0.653 38.042 39.000 -0.509 0.000 0.987 38 F HN 0.248 nan 8.300 nan 0.000 0.475 39 S N -1.817 114.039 115.700 0.260 0.000 2.515 39 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 39 S C 1.614 176.372 174.600 0.264 0.000 0.987 39 S CA 0.987 59.373 58.200 0.311 0.000 0.936 39 S CB -1.102 62.416 63.200 0.531 0.000 0.766 39 S HN 0.637 nan 8.310 nan 0.000 0.528 40 H N -0.060 119.028 119.070 0.031 0.000 2.539 40 H HA 0.399 4.955 4.556 -0.000 0.000 0.269 40 H C -0.206 175.106 175.328 -0.026 0.000 0.980 40 H CA -0.139 55.914 56.048 0.008 0.000 1.152 40 H CB 0.310 30.091 29.762 0.032 0.000 1.407 40 H HN 0.414 nan 8.280 nan 0.000 0.564 41 I N 2.746 123.329 120.570 0.022 0.000 2.377 41 I HA 0.209 4.378 4.170 -0.000 0.000 0.293 41 I C -2.239 173.814 176.117 -0.106 0.000 0.987 41 I CA -2.335 58.934 61.300 -0.053 0.000 1.185 41 I CB 1.761 39.707 38.000 -0.089 0.000 1.341 41 I HN -0.141 nan 8.210 nan 0.000 0.455 42 P HA 0.198 nan 4.420 nan 0.000 0.271 42 P C 0.714 177.949 177.300 -0.108 0.000 1.218 42 P CA 0.231 63.282 63.100 -0.081 0.000 0.780 42 P CB 0.874 32.542 31.700 -0.054 0.000 0.901 43 G N 2.198 110.934 108.800 -0.107 0.000 2.194 43 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.236 43 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.236 43 G C 1.008 175.819 174.900 -0.150 0.000 0.987 43 G CA -0.037 45.000 45.100 -0.105 0.000 0.635 43 G HN 0.490 nan 8.290 nan 0.000 0.520 44 N N -0.412 118.131 118.700 -0.262 0.000 2.387 44 N HA 0.231 4.971 4.740 -0.000 0.000 0.176 44 N C 0.637 176.043 175.510 -0.174 0.000 1.022 44 N CA 1.306 54.078 53.050 -0.463 0.000 0.883 44 N CB 0.518 38.246 38.487 -1.266 0.000 1.019 44 N HN 0.405 nan 8.380 nan 0.000 0.435 45 V N 0.888 120.768 119.914 -0.056 0.000 2.735 45 V HA 0.602 4.722 4.120 -0.000 0.000 0.310 45 V C -0.169 175.937 176.094 0.019 0.000 1.061 45 V CA -1.664 60.702 62.300 0.111 0.000 0.913 45 V CB 1.591 33.600 31.823 0.311 0.000 1.005 45 V HN 0.176 nan 8.190 nan 0.000 0.428 46 A N 3.661 126.473 122.820 -0.013 0.000 2.567 46 A HA 0.285 4.605 4.320 -0.000 0.000 0.240 46 A C 1.061 178.487 177.584 -0.264 0.000 1.053 46 A CA 0.549 52.521 52.037 -0.108 0.000 0.755 46 A CB -0.464 18.472 19.000 -0.108 0.000 0.978 46 A HN 1.019 nan 8.150 nan 0.000 0.507 47 K N 1.550 121.805 120.400 -0.241 0.000 3.193 47 K HA -0.215 4.105 4.320 -0.000 0.000 0.294 47 K C 0.217 176.706 176.600 -0.186 0.000 1.185 47 K CA 0.828 56.937 56.287 -0.297 0.000 0.866 47 K CB -1.191 30.957 32.500 -0.586 0.000 1.227 47 K HN 0.904 nan 8.250 nan 0.000 0.467 48 M N -1.537 118.014 119.600 -0.081 0.000 2.682 48 M HA -0.232 4.248 4.480 -0.000 0.000 0.196 48 M C -0.052 176.347 176.300 0.165 0.000 0.542 48 M CA 1.397 56.712 55.300 0.024 0.000 0.593 48 M CB -2.530 30.072 32.600 0.004 0.000 2.183 48 M HN 0.326 nan 8.290 nan 0.000 0.663 49 H N 1.022 120.187 119.070 0.159 0.000 2.771 49 H HA 0.320 4.876 4.556 -0.000 0.000 0.364 49 H C 0.772 176.297 175.328 0.328 0.000 1.133 49 H CA 0.335 56.545 56.048 0.269 0.000 1.423 49 H CB 0.664 30.610 29.762 0.308 0.000 1.425 49 H HN 0.564 nan 8.280 nan 0.000 0.606 50 N N -0.550 118.327 118.700 0.295 0.000 2.853 50 N HA 0.200 4.940 4.740 -0.000 0.000 0.258 50 N C 0.107 175.317 175.510 -0.499 0.000 1.444 50 N CA -0.758 52.256 53.050 -0.059 0.000 0.837 50 N CB 0.810 39.316 38.487 0.032 0.000 1.489 50 N HN 0.518 nan 8.380 nan 0.000 0.529 51 G N -1.168 107.158 108.800 -0.789 0.000 3.383 51 G HA2 0.045 4.005 3.960 -0.000 0.000 0.251 51 G HA3 0.045 4.005 3.960 -0.000 0.000 0.251 51 G C -0.131 174.423 174.900 -0.575 0.000 1.203 51 G CA -0.203 44.279 45.100 -1.030 0.000 0.852 51 G HN 0.578 nan 8.290 nan 0.000 0.531 52 D N 0.887 121.043 120.400 -0.406 0.000 2.133 52 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 52 D C 2.172 178.410 176.300 -0.103 0.000 0.997 52 D CA 1.042 54.786 54.000 -0.426 0.000 0.840 52 D CB 0.222 40.711 40.800 -0.518 0.000 0.947 52 D HN 0.476 nan 8.370 nan 0.000 0.452 53 I N -0.857 119.643 120.570 -0.118 0.000 3.565 53 I HA 0.184 4.354 4.170 -0.000 0.000 0.287 53 I C 1.549 177.630 176.117 -0.060 0.000 1.193 53 I CA 0.419 61.690 61.300 -0.048 0.000 1.402 53 I CB 0.049 38.022 38.000 -0.045 0.000 1.284 53 I HN -0.033 nan 8.210 nan 0.000 0.454 54 A N 0.705 123.470 122.820 -0.093 0.000 5.395 54 A HA -0.378 3.942 4.320 -0.000 0.000 0.324 54 A C 1.358 178.976 177.584 0.056 0.000 1.813 54 A CA 1.826 53.865 52.037 0.004 0.000 0.714 54 A CB -1.930 17.040 19.000 -0.049 0.000 1.374 54 A HN 0.466 nan 8.150 nan 0.000 0.390 55 C N -0.115 119.250 119.300 0.108 0.000 2.625 55 C HA 0.464 4.924 4.460 -0.000 0.000 0.285 55 C C 0.978 176.025 174.990 0.095 0.000 1.279 55 C CA 0.922 60.000 59.018 0.101 0.000 1.698 55 C CB -1.315 26.465 27.740 0.067 0.000 1.821 55 C HN 1.033 nan 8.230 nan 0.000 0.600 56 D N 0.319 120.779 120.400 0.101 0.000 2.751 56 D HA -0.270 4.370 4.640 -0.000 0.000 0.233 56 D C 0.707 177.119 176.300 0.187 0.000 1.149 56 D CA 1.067 55.153 54.000 0.143 0.000 0.682 56 D CB -1.374 39.507 40.800 0.136 0.000 1.068 56 D HN 0.753 nan 8.370 nan 0.000 0.429 57 H N -1.397 117.731 119.070 0.097 0.000 2.457 57 H HA -0.081 4.475 4.556 -0.000 0.000 0.294 57 H C 1.735 177.187 175.328 0.208 0.000 1.064 57 H CA 1.999 58.136 56.048 0.148 0.000 1.330 57 H CB -0.250 29.606 29.762 0.156 0.000 1.395 57 H HN 0.524 nan 8.280 nan 0.000 0.541 58 Y N -0.007 120.206 120.300 -0.144 0.000 2.207 58 Y HA -0.274 4.276 4.550 -0.000 0.000 0.287 58 Y C 1.758 177.473 175.900 -0.308 0.000 1.156 58 Y CA 2.301 60.094 58.100 -0.512 0.000 1.182 58 Y CB -0.091 37.903 38.460 -0.776 0.000 0.979 58 Y HN 0.470 nan 8.280 nan 0.000 0.521 59 H N -1.810 117.338 119.070 0.129 0.000 2.486 59 H HA 0.208 4.764 4.556 -0.000 0.000 0.287 59 H C 1.486 176.828 175.328 0.024 0.000 1.010 59 H CA 0.655 56.755 56.048 0.087 0.000 1.324 59 H CB 0.214 30.022 29.762 0.077 0.000 1.446 59 H HN 0.091 nan 8.280 nan 0.000 0.537 60 R N 0.912 121.475 120.500 0.106 0.000 2.427 60 R HA 0.030 4.370 4.340 -0.000 0.000 0.262 60 R C 0.803 177.045 176.300 -0.096 0.000 0.943 60 R CA -0.064 56.036 56.100 0.000 0.000 1.081 60 R CB 0.019 30.350 30.300 0.051 0.000 1.166 60 R HN 0.523 nan 8.270 nan 0.000 0.534 61 Y N 0.223 120.377 120.300 -0.243 0.000 2.256 61 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 61 Y C 1.438 177.250 175.900 -0.146 0.000 1.155 61 Y CA 0.919 58.799 58.100 -0.367 0.000 1.203 61 Y CB -0.198 37.902 38.460 -0.600 0.000 0.980 61 Y HN -0.189 nan 8.280 nan 0.000 0.530 62 K N 0.272 120.111 120.400 -0.934 0.000 2.057 62 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 62 K C 1.794 178.250 176.600 -0.241 0.000 1.049 62 K CA 1.924 57.864 56.287 -0.579 0.000 0.931 62 K CB -0.126 32.021 32.500 -0.587 0.000 0.714 62 K HN 0.331 nan 8.250 nan 0.000 0.440 63 E N 0.846 120.936 120.200 -0.183 0.000 2.107 63 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 63 E C 1.535 178.133 176.600 -0.004 0.000 0.982 63 E CA 1.063 57.416 56.400 -0.079 0.000 0.809 63 E CB -0.102 29.559 29.700 -0.065 0.000 0.756 63 E HN 0.213 nan 8.360 nan 0.000 0.459 64 D N -0.172 120.258 120.400 0.051 0.000 2.144 64 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 64 D C 1.934 178.333 176.300 0.165 0.000 0.984 64 D CA 0.726 54.846 54.000 0.200 0.000 0.834 64 D CB -0.214 40.807 40.800 0.368 0.000 0.955 64 D HN 0.030 nan 8.370 nan 0.000 0.465 65 V N 1.336 121.269 119.914 0.032 0.000 2.332 65 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 65 V C 2.467 178.517 176.094 -0.073 0.000 1.055 65 V CA 1.463 63.714 62.300 -0.082 0.000 1.038 65 V CB -0.405 31.372 31.823 -0.078 0.000 0.651 65 V HN 0.173 nan 8.190 nan 0.000 0.450 66 Q N -0.544 119.232 119.800 -0.039 0.000 2.167 66 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 66 Q C 2.259 178.258 176.000 -0.001 0.000 0.970 66 Q CA 1.360 57.145 55.803 -0.030 0.000 0.855 66 Q CB -0.399 28.319 28.738 -0.032 0.000 0.911 66 Q HN 0.571 nan 8.270 nan 0.000 0.438 67 L N 0.006 121.262 121.223 0.056 0.000 2.017 67 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 67 L C 2.394 179.306 176.870 0.069 0.000 1.073 67 L CA 0.923 55.835 54.840 0.120 0.000 0.745 67 L CB -0.547 41.667 42.059 0.258 0.000 0.894 67 L HN 0.187 nan 8.230 nan 0.000 0.432 68 L N -0.214 120.969 121.223 -0.067 0.000 2.012 68 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 68 L C 2.698 179.483 176.870 -0.142 0.000 1.073 68 L CA 1.538 56.219 54.840 -0.265 0.000 0.748 68 L CB -0.567 41.198 42.059 -0.489 0.000 0.891 68 L HN 0.252 nan 8.230 nan 0.000 0.431 69 K N 0.257 120.594 120.400 -0.106 0.000 2.103 69 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 69 K C 2.291 178.862 176.600 -0.049 0.000 1.048 69 K CA 1.754 57.997 56.287 -0.073 0.000 0.930 69 K CB -0.083 32.383 32.500 -0.057 0.000 0.716 69 K HN 0.355 nan 8.250 nan 0.000 0.444 70 S N 0.148 115.832 115.700 -0.026 0.000 2.474 70 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 70 S C 1.673 176.274 174.600 0.002 0.000 0.997 70 S CA 0.684 58.884 58.200 0.000 0.000 0.949 70 S CB -0.194 63.023 63.200 0.028 0.000 0.766 70 S HN 0.346 nan 8.310 nan 0.000 0.517 71 L N 0.729 121.936 121.223 -0.026 0.000 2.592 71 L HA 0.338 4.678 4.340 -0.000 0.000 0.227 71 L C 1.760 178.565 176.870 -0.108 0.000 1.127 71 L CA 0.293 55.105 54.840 -0.046 0.000 0.884 71 L CB -0.502 41.536 42.059 -0.034 0.000 1.065 71 L HN 0.561 nan 8.230 nan 0.000 0.457 72 G N 1.321 110.060 108.800 -0.101 0.000 2.179 72 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 72 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 72 G C 0.207 175.013 174.900 -0.157 0.000 1.010 72 G CA -0.088 44.939 45.100 -0.122 0.000 0.736 72 G HN 0.315 nan 8.290 nan 0.000 0.513 73 I N -0.028 120.451 120.570 -0.151 0.000 2.452 73 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 73 I C 1.327 177.394 176.117 -0.083 0.000 1.079 73 I CA 0.185 61.401 61.300 -0.140 0.000 1.387 73 I CB 1.048 38.980 38.000 -0.114 0.000 1.404 73 I HN 0.031 nan 8.210 nan 0.000 0.522 74 K N 3.956 124.325 120.400 -0.052 0.000 2.387 74 K HA 0.263 4.583 4.320 -0.000 0.000 0.203 74 K C -0.399 176.207 176.600 0.010 0.000 1.030 74 K CA 0.025 56.297 56.287 -0.023 0.000 1.099 74 K CB 0.591 33.076 32.500 -0.024 0.000 0.863 74 K HN 0.512 nan 8.250 nan 0.000 0.529 75 S N 0.472 116.193 115.700 0.035 0.000 2.547 75 S HA 0.365 4.835 4.470 -0.000 0.000 0.281 75 S C -1.789 172.980 174.600 0.281 0.000 1.118 75 S CA -0.743 57.525 58.200 0.112 0.000 0.947 75 S CB 1.381 64.584 63.200 0.004 0.000 1.053 75 S HN 0.231 nan 8.310 nan 0.000 0.482 76 Y N 2.575 122.991 120.300 0.192 0.000 2.331 76 Y HA 0.524 5.074 4.550 -0.000 0.000 0.326 76 Y C -0.558 175.480 175.900 0.231 0.000 1.020 76 Y CA -0.800 57.423 58.100 0.205 0.000 1.136 76 Y CB 0.995 39.498 38.460 0.071 0.000 1.157 76 Y HN 0.725 nan 8.280 nan 0.000 0.444 77 R N 7.070 127.407 120.500 -0.271 0.000 2.254 77 R HA 0.566 4.906 4.340 -0.000 0.000 0.318 77 R C -1.633 174.299 176.300 -0.614 0.000 1.031 77 R CA -0.272 55.529 56.100 -0.498 0.000 0.905 77 R CB 0.399 30.342 30.300 -0.595 0.000 1.050 77 R HN 0.610 nan 8.270 nan 0.000 0.456 78 F N 0.664 120.265 119.950 -0.581 0.000 2.664 78 F HA 0.607 5.134 4.527 -0.000 0.000 0.317 78 F C -1.024 174.688 175.800 -0.145 0.000 1.108 78 F CA -1.167 56.602 58.000 -0.386 0.000 0.957 78 F CB 1.289 40.099 39.000 -0.318 0.000 1.365 78 F HN 0.430 nan 8.300 nan 0.000 0.475 79 S N 1.088 116.862 115.700 0.123 0.000 2.621 79 S HA 0.775 5.245 4.470 -0.000 0.000 0.302 79 S C -0.932 173.791 174.600 0.205 0.000 1.093 79 S CA -0.729 57.508 58.200 0.063 0.000 1.017 79 S CB 1.395 64.669 63.200 0.124 0.000 1.077 79 S HN 0.720 nan 8.310 nan 0.000 0.517 80 I N 1.988 122.573 120.570 0.025 0.000 2.336 80 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 80 I C 0.412 176.651 176.117 0.204 0.000 0.991 80 I CA -0.833 60.352 61.300 -0.191 0.000 1.227 80 I CB 1.531 39.299 38.000 -0.386 0.000 1.366 80 I HN 0.902 nan 8.210 nan 0.000 0.466 81 A N 6.942 129.973 122.820 0.351 0.000 2.350 81 A HA 0.029 4.349 4.320 -0.000 0.000 0.293 81 A C 0.710 178.565 177.584 0.452 0.000 1.231 81 A CA -0.395 51.907 52.037 0.442 0.000 0.883 81 A CB -0.059 19.214 19.000 0.455 0.000 1.133 81 A HN 0.961 nan 8.150 nan 0.000 0.533 82 W N 5.625 127.017 121.300 0.153 0.000 2.304 82 W HA -0.134 4.526 4.660 -0.000 0.000 0.315 82 W C -1.281 175.230 176.519 -0.014 0.000 1.233 82 W CA 2.493 59.720 57.345 -0.196 0.000 1.261 82 W CB -1.148 28.138 29.460 -0.289 0.000 1.150 82 W HN 0.604 nan 8.180 nan 0.000 0.494 83 P HA -0.092 nan 4.420 nan 0.000 0.237 83 P C 1.330 178.732 177.300 0.169 0.000 1.178 83 P CA 1.354 64.546 63.100 0.152 0.000 0.766 83 P CB -0.329 31.414 31.700 0.073 0.000 0.876 84 R N -0.609 120.039 120.500 0.245 0.000 2.193 84 R HA 0.121 4.461 4.340 -0.000 0.000 0.213 84 R C 2.107 178.528 176.300 0.202 0.000 1.055 84 R CA 0.849 57.084 56.100 0.224 0.000 0.995 84 R CB -0.210 30.306 30.300 0.360 0.000 0.893 84 R HN 0.294 nan 8.270 nan 0.000 0.459 85 I N -1.189 119.512 120.570 0.218 0.000 2.729 85 I HA 0.030 4.200 4.170 -0.000 0.000 0.256 85 I C 0.080 176.036 176.117 -0.268 0.000 1.115 85 I CA 0.708 62.028 61.300 0.033 0.000 1.446 85 I CB 0.347 38.448 38.000 0.167 0.000 1.176 85 I HN -0.078 nan 8.210 nan 0.000 0.446 86 F N 1.505 121.593 119.950 0.231 0.000 2.552 86 F HA 0.353 4.880 4.527 -0.000 0.000 0.369 86 F C -1.953 173.853 175.800 0.010 0.000 1.112 86 F CA -1.666 56.412 58.000 0.130 0.000 1.129 86 F CB 0.918 40.053 39.000 0.225 0.000 1.360 86 F HN -0.247 nan 8.300 nan 0.000 0.473 87 P HA -0.163 nan 4.420 nan 0.000 0.218 87 P C 0.838 178.094 177.300 -0.074 0.000 1.148 87 P CA 1.589 64.691 63.100 0.003 0.000 0.822 87 P CB 0.209 31.898 31.700 -0.019 0.000 0.784 88 K N -2.314 118.013 120.400 -0.122 0.000 2.374 88 K HA 0.283 4.603 4.320 -0.000 0.000 0.196 88 K C 1.282 177.694 176.600 -0.313 0.000 1.023 88 K CA 0.631 56.767 56.287 -0.251 0.000 1.103 88 K CB 0.050 32.322 32.500 -0.380 0.000 0.848 88 K HN 0.116 nan 8.250 nan 0.000 0.528 89 G N 1.476 110.146 108.800 -0.217 0.000 2.258 89 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.233 89 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.233 89 G C 0.039 174.942 174.900 0.005 0.000 1.006 89 G CA 0.285 45.244 45.100 -0.236 0.000 0.620 89 G HN 0.348 nan 8.290 nan 0.000 0.511 90 F N -3.153 116.597 119.950 -0.333 0.000 2.877 90 F HA 0.709 5.236 4.527 -0.000 0.000 0.319 90 F C 1.053 176.733 175.800 -0.200 0.000 1.174 90 F CA 0.181 57.840 58.000 -0.567 0.000 0.903 90 F CB 0.674 39.131 39.000 -0.905 0.000 1.357 90 F HN 1.717 nan 8.300 nan 0.000 0.472 91 G N 0.705 109.487 108.800 -0.031 0.000 2.596 91 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.258 91 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.258 91 G C -0.480 174.544 174.900 0.206 0.000 1.207 91 G CA 0.125 45.242 45.100 0.029 0.000 0.954 91 G HN 1.174 nan 8.290 nan 0.000 0.551 92 E N 1.123 121.392 120.200 0.116 0.000 2.299 92 E HA 0.365 4.715 4.350 -0.000 0.000 0.272 92 E C 0.476 177.165 176.600 0.148 0.000 1.043 92 E CA -0.599 55.877 56.400 0.127 0.000 0.895 92 E CB 0.288 30.010 29.700 0.036 0.000 1.011 92 E HN 0.435 nan 8.360 nan 0.000 0.432 93 I N 5.082 125.700 120.570 0.080 0.000 2.556 93 I HA -0.002 4.168 4.170 -0.000 0.000 0.284 93 I C -0.269 175.775 176.117 -0.122 0.000 1.114 93 I CA 0.116 61.300 61.300 -0.193 0.000 1.418 93 I CB 0.645 38.542 38.000 -0.172 0.000 1.394 93 I HN 0.609 nan 8.210 nan 0.000 0.552 94 N N 7.591 126.199 118.700 -0.153 0.000 2.437 94 N HA 0.073 4.813 4.740 -0.000 0.000 0.243 94 N C 0.714 176.218 175.510 -0.011 0.000 1.041 94 N CA -0.224 52.798 53.050 -0.047 0.000 0.940 94 N CB 1.011 39.488 38.487 -0.017 0.000 1.133 94 N HN 0.512 nan 8.380 nan 0.000 0.506 95 Q N 3.081 122.886 119.800 0.008 0.000 2.124 95 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 95 Q C 1.027 177.070 176.000 0.071 0.000 0.977 95 Q CA 1.348 57.171 55.803 0.033 0.000 0.850 95 Q CB 0.123 28.877 28.738 0.028 0.000 0.901 95 Q HN 0.635 nan 8.270 nan 0.000 0.429 96 K N -0.335 120.109 120.400 0.073 0.000 2.097 96 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 96 K C 2.107 178.802 176.600 0.157 0.000 1.049 96 K CA 1.206 57.554 56.287 0.102 0.000 0.933 96 K CB -0.316 32.239 32.500 0.091 0.000 0.717 96 K HN 0.265 nan 8.250 nan 0.000 0.442 97 G N 1.511 110.411 108.800 0.166 0.000 2.404 97 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.215 97 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.215 97 G C 1.511 176.635 174.900 0.373 0.000 1.174 97 G CA 0.532 45.792 45.100 0.267 0.000 0.780 97 G HN 0.130 nan 8.290 nan 0.000 0.537 98 I N 0.258 121.004 120.570 0.294 0.000 2.286 98 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 98 I C 2.850 179.180 176.117 0.355 0.000 1.115 98 I CA 1.362 62.888 61.300 0.375 0.000 1.392 98 I CB -0.070 38.041 38.000 0.186 0.000 1.065 98 I HN 0.212 nan 8.210 nan 0.000 0.418 99 Q N 0.720 120.646 119.800 0.209 0.000 2.119 99 Q HA -0.231 4.109 4.340 -0.000 0.000 0.201 99 Q C 1.996 178.021 176.000 0.041 0.000 0.972 99 Q CA 1.694 57.575 55.803 0.130 0.000 0.847 99 Q CB -0.440 28.351 28.738 0.089 0.000 0.903 99 Q HN 0.477 nan 8.270 nan 0.000 0.433 100 F N -0.401 119.467 119.950 -0.138 0.000 2.095 100 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 100 F C 1.314 176.812 175.800 -0.503 0.000 1.104 100 F CA 1.629 59.357 58.000 -0.454 0.000 1.232 100 F CB -0.523 38.101 39.000 -0.626 0.000 0.987 100 F HN 0.143 nan 8.300 nan 0.000 0.475 101 Y N 0.162 120.332 120.300 -0.217 0.000 2.242 101 Y HA -0.099 4.451 4.550 -0.000 0.000 0.291 101 Y C 2.760 178.410 175.900 -0.415 0.000 1.137 101 Y CA 1.624 59.488 58.100 -0.392 0.000 1.181 101 Y CB -0.944 37.453 38.460 -0.106 0.000 0.989 101 Y HN 0.026 nan 8.280 nan 0.000 0.527 102 R N 0.514 121.059 120.500 0.076 0.000 2.083 102 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 102 R C 1.529 177.791 176.300 -0.064 0.000 1.137 102 R CA 2.084 58.287 56.100 0.173 0.000 0.951 102 R CB -0.222 30.253 30.300 0.293 0.000 0.851 102 R HN 0.269 nan 8.270 nan 0.000 0.434 103 D N 0.429 120.707 120.400 -0.204 0.000 2.117 103 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 103 D C 1.833 177.924 176.300 -0.349 0.000 0.982 103 D CA 0.817 54.678 54.000 -0.232 0.000 0.828 103 D CB -0.229 40.423 40.800 -0.246 0.000 0.967 103 D HN 0.176 nan 8.370 nan 0.000 0.464 104 L N 0.849 121.630 121.223 -0.737 0.000 2.017 104 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 104 L C 2.130 178.798 176.870 -0.337 0.000 1.073 104 L CA 1.363 55.784 54.840 -0.698 0.000 0.745 104 L CB -0.554 40.852 42.059 -1.088 0.000 0.894 104 L HN -0.043 nan 8.230 nan 0.000 0.432 105 I N -0.145 120.256 120.570 -0.282 0.000 2.179 105 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 105 I C 2.035 178.122 176.117 -0.050 0.000 1.088 105 I CA 1.483 62.713 61.300 -0.117 0.000 1.357 105 I CB -0.588 37.337 38.000 -0.126 0.000 1.051 105 I HN 0.290 nan 8.210 nan 0.000 0.409 106 D N 0.344 120.720 120.400 -0.041 0.000 2.144 106 D HA -0.210 4.430 4.640 -0.000 0.000 0.199 106 D C 2.055 178.351 176.300 -0.007 0.000 0.984 106 D CA 1.102 55.101 54.000 -0.001 0.000 0.834 106 D CB -0.183 40.625 40.800 0.015 0.000 0.955 106 D HN 0.276 nan 8.370 nan 0.000 0.465 107 E N 0.354 120.544 120.200 -0.017 0.000 2.072 107 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 107 E C 2.216 178.804 176.600 -0.020 0.000 0.985 107 E CA 0.539 56.939 56.400 -0.001 0.000 0.801 107 E CB -0.248 29.489 29.700 0.062 0.000 0.750 107 E HN 0.225 nan 8.360 nan 0.000 0.452 108 L N -0.045 121.159 121.223 -0.030 0.000 1.989 108 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 108 L C 2.475 179.343 176.870 -0.004 0.000 1.071 108 L CA 1.274 56.103 54.840 -0.020 0.000 0.749 108 L CB -0.452 41.620 42.059 0.021 0.000 0.890 108 L HN 0.201 nan 8.230 nan 0.000 0.431 109 I N -0.299 120.274 120.570 0.006 0.000 2.226 109 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 109 I C 2.654 178.773 176.117 0.004 0.000 1.100 109 I CA 1.286 62.593 61.300 0.012 0.000 1.374 109 I CB -0.339 37.675 38.000 0.023 0.000 1.057 109 I HN 0.249 nan 8.210 nan 0.000 0.413 110 K N 0.915 121.315 120.400 0.000 0.000 2.211 110 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 110 K C 1.059 177.651 176.600 -0.012 0.000 1.047 110 K CA 1.259 57.544 56.287 -0.004 0.000 0.935 110 K CB 0.011 32.507 32.500 -0.007 0.000 0.728 110 K HN 0.347 nan 8.250 nan 0.000 0.452 111 N N 1.419 120.108 118.700 -0.019 0.000 2.279 111 N HA -0.012 4.728 4.740 -0.000 0.000 0.226 111 N C -1.017 174.477 175.510 -0.027 0.000 1.126 111 N CA 0.305 53.339 53.050 -0.028 0.000 0.846 111 N CB 0.736 39.198 38.487 -0.042 0.000 1.050 111 N HN 0.153 nan 8.380 nan 0.000 0.502 112 D N 0.552 120.943 120.400 -0.016 0.000 2.870 112 D HA -0.181 4.459 4.640 -0.000 0.000 0.228 112 D C -0.195 176.099 176.300 -0.011 0.000 1.147 112 D CA 0.776 54.769 54.000 -0.012 0.000 0.757 112 D CB -1.455 39.335 40.800 -0.016 0.000 1.091 112 D HN 0.428 nan 8.370 nan 0.000 0.429 113 I N 0.844 121.411 120.570 -0.004 0.000 2.378 113 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 113 I C 0.700 176.841 176.117 0.040 0.000 0.992 113 I CA -0.680 60.627 61.300 0.013 0.000 1.154 113 I CB 1.621 39.622 38.000 0.002 0.000 1.315 113 I HN -0.275 nan 8.210 nan 0.000 0.448 114 E N 7.941 128.168 120.200 0.044 0.000 2.180 114 E HA 0.249 4.599 4.350 -0.000 0.000 0.283 114 E C -2.304 174.334 176.600 0.063 0.000 1.061 114 E CA -1.726 54.695 56.400 0.034 0.000 0.861 114 E CB 0.856 30.559 29.700 0.006 0.000 1.056 114 E HN 0.233 nan 8.360 nan 0.000 0.407 115 P HA 0.152 nan 4.420 nan 0.000 0.276 115 P C -1.157 176.028 177.300 -0.192 0.000 1.230 115 P CA -0.375 62.755 63.100 0.050 0.000 0.776 115 P CB 0.944 32.714 31.700 0.116 0.000 0.888 116 A N 4.594 127.236 122.820 -0.296 0.000 2.311 116 A HA 0.612 4.932 4.320 -0.000 0.000 0.306 116 A C -0.300 176.860 177.584 -0.707 0.000 1.189 116 A CA -0.786 50.955 52.037 -0.494 0.000 0.791 116 A CB 0.339 19.055 19.000 -0.473 0.000 1.172 116 A HN 0.468 nan 8.150 nan 0.000 0.481 117 I N 2.440 122.525 120.570 -0.809 0.000 2.354 117 I HA 0.242 4.412 4.170 -0.000 0.000 0.292 117 I C -0.003 175.876 176.117 -0.397 0.000 0.989 117 I CA -0.282 60.503 61.300 -0.858 0.000 1.188 117 I CB 2.019 39.438 38.000 -0.969 0.000 1.342 117 I HN 0.537 nan 8.210 nan 0.000 0.457 118 T N 7.029 121.389 114.554 -0.323 0.000 2.729 118 T HA 0.334 4.684 4.350 -0.000 0.000 0.296 118 T C 1.493 176.201 174.700 0.014 0.000 0.928 118 T CA -0.214 61.841 62.100 -0.075 0.000 1.045 118 T CB 1.026 69.900 68.868 0.009 0.000 0.902 118 T HN 0.384 nan 8.240 nan 0.000 0.500 119 I N 1.700 122.328 120.570 0.097 0.000 2.286 119 I HA -0.011 4.159 4.170 -0.000 0.000 0.245 119 I C 0.402 176.717 176.117 0.332 0.000 1.104 119 I CA 1.037 62.395 61.300 0.097 0.000 1.397 119 I CB 0.102 38.064 38.000 -0.063 0.000 1.072 119 I HN 0.543 nan 8.210 nan 0.000 0.417 120 Y N 0.295 120.706 120.300 0.186 0.000 2.326 120 Y HA 0.357 4.907 4.550 -0.000 0.000 0.329 120 Y C -0.427 175.629 175.900 0.261 0.000 0.973 120 Y CA -0.970 57.325 58.100 0.326 0.000 1.162 120 Y CB 0.688 39.291 38.460 0.239 0.000 1.147 120 Y HN 0.023 nan 8.280 nan 0.000 0.456 121 H N 6.648 125.582 119.070 -0.227 0.000 2.471 121 H HA 0.213 4.769 4.556 -0.000 0.000 0.234 121 H C -0.897 174.184 175.328 -0.412 0.000 1.388 121 H CA -0.241 55.586 56.048 -0.368 0.000 1.198 121 H CB -0.013 29.612 29.762 -0.228 0.000 1.714 121 H HN 0.848 nan 8.280 nan 0.000 0.536 122 W N 0.193 121.033 121.300 -0.767 0.000 1.619 122 W HA -0.218 4.442 4.660 -0.000 0.000 0.250 122 W C -0.346 176.205 176.519 0.053 0.000 1.014 122 W CA 0.784 57.919 57.345 -0.349 0.000 0.427 122 W CB -2.357 26.999 29.460 -0.173 0.000 2.027 122 W HN 0.586 nan 8.180 nan 0.000 1.216 123 D N 0.652 121.159 120.400 0.179 0.000 3.168 123 D HA 0.393 5.033 4.640 -0.000 0.000 0.255 123 D C 0.347 176.907 176.300 0.433 0.000 1.314 123 D CA -0.459 53.774 54.000 0.389 0.000 0.900 123 D CB -0.503 40.526 40.800 0.381 0.000 1.072 123 D HN 0.056 nan 8.370 nan 0.000 0.487 124 L N 0.869 122.444 121.223 0.585 0.000 2.578 124 L HA 0.175 4.515 4.340 -0.000 0.000 0.279 124 L C -2.266 174.605 176.870 0.002 0.000 1.227 124 L CA -1.066 54.001 54.840 0.378 0.000 0.900 124 L CB 0.117 42.385 42.059 0.348 0.000 1.144 124 L HN -0.031 nan 8.230 nan 0.000 0.496 125 P HA -0.057 nan 4.420 nan 0.000 0.262 125 P C -0.163 177.031 177.300 -0.177 0.000 1.182 125 P CA 0.180 63.119 63.100 -0.268 0.000 0.761 125 P CB 0.581 31.988 31.700 -0.489 0.000 0.795 126 Q N 4.709 124.453 119.800 -0.093 0.000 2.181 126 Q HA -0.238 4.102 4.340 -0.000 0.000 0.205 126 Q C 1.443 177.395 176.000 -0.079 0.000 0.980 126 Q CA 1.936 57.697 55.803 -0.070 0.000 0.862 126 Q CB -0.461 28.252 28.738 -0.042 0.000 0.905 126 Q HN 0.191 nan 8.270 nan 0.000 0.429 127 K N -0.045 120.297 120.400 -0.096 0.000 2.152 127 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 127 K C 1.960 178.526 176.600 -0.057 0.000 1.048 127 K CA 1.041 57.284 56.287 -0.074 0.000 0.933 127 K CB -0.294 32.149 32.500 -0.095 0.000 0.721 127 K HN 0.364 nan 8.250 nan 0.000 0.447 128 L N 0.302 121.454 121.223 -0.119 0.000 2.179 128 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 128 L C 2.516 179.330 176.870 -0.093 0.000 1.096 128 L CA 0.701 55.473 54.840 -0.112 0.000 0.779 128 L CB -0.304 41.602 42.059 -0.255 0.000 0.922 128 L HN 0.096 nan 8.230 nan 0.000 0.443 129 Q N 0.471 120.219 119.800 -0.087 0.000 2.224 129 Q HA -0.188 4.152 4.340 -0.000 0.000 0.203 129 Q C 1.534 177.522 176.000 -0.020 0.000 0.970 129 Q CA 1.400 57.177 55.803 -0.042 0.000 0.865 129 Q CB -0.075 28.636 28.738 -0.045 0.000 0.922 129 Q HN 0.364 nan 8.270 nan 0.000 0.445 130 D N -0.008 120.379 120.400 -0.022 0.000 2.263 130 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 130 D C 1.124 177.428 176.300 0.006 0.000 0.971 130 D CA 1.113 55.109 54.000 -0.007 0.000 0.867 130 D CB -0.088 40.709 40.800 -0.005 0.000 0.929 130 D HN 0.641 nan 8.370 nan 0.000 0.492 131 I N -4.042 116.534 120.570 0.009 0.000 3.874 131 I HA 0.473 4.643 4.170 -0.000 0.000 0.331 131 I C 1.048 177.168 176.117 0.004 0.000 1.489 131 I CA -0.053 61.256 61.300 0.016 0.000 1.187 131 I CB 0.286 38.309 38.000 0.038 0.000 1.150 131 I HN -0.026 nan 8.210 nan 0.000 0.412 132 G N 0.587 109.394 108.800 0.012 0.000 2.213 132 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.226 132 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.226 132 G C 0.932 175.867 174.900 0.059 0.000 0.992 132 G CA -0.234 44.886 45.100 0.034 0.000 0.632 132 G HN 1.376 nan 8.290 nan 0.000 0.511 133 G N -0.369 108.428 108.800 -0.005 0.000 2.596 133 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.295 133 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.295 133 G C 0.839 175.658 174.900 -0.135 0.000 1.240 133 G CA 1.035 46.098 45.100 -0.061 0.000 0.985 133 G HN 1.095 nan 8.290 nan 0.000 0.555 134 W N 1.296 122.628 121.300 0.053 0.000 2.721 134 W HA 0.342 5.002 4.660 -0.000 0.000 0.245 134 W C 2.799 179.202 176.519 -0.194 0.000 1.276 134 W CA 0.960 58.234 57.345 -0.117 0.000 1.342 134 W CB -0.197 29.138 29.460 -0.208 0.000 1.135 134 W HN 0.743 nan 8.180 nan 0.000 0.654 135 A N -0.017 122.788 122.820 -0.026 0.000 2.119 135 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 135 A C 1.004 178.597 177.584 0.014 0.000 1.153 135 A CA 0.704 52.724 52.037 -0.027 0.000 0.692 135 A CB -0.411 18.580 19.000 -0.015 0.000 0.799 135 A HN 0.109 nan 8.150 nan 0.000 0.458 136 N N 0.098 118.802 118.700 0.005 0.000 2.437 136 N HA 0.251 4.991 4.740 -0.000 0.000 0.259 136 N C -2.108 173.393 175.510 -0.015 0.000 0.983 136 N CA -2.396 50.645 53.050 -0.015 0.000 0.937 136 N CB 1.729 40.192 38.487 -0.041 0.000 1.122 136 N HN -0.054 nan 8.380 nan 0.000 0.499 137 P HA -0.162 nan 4.420 nan 0.000 0.225 137 P C 0.912 178.172 177.300 -0.067 0.000 1.148 137 P CA 0.895 64.007 63.100 0.019 0.000 0.779 137 P CB 0.558 32.282 31.700 0.040 0.000 0.780 138 Q N 0.666 120.374 119.800 -0.152 0.000 2.170 138 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 138 Q C 1.918 177.641 176.000 -0.462 0.000 0.976 138 Q CA 1.452 57.046 55.803 -0.348 0.000 0.858 138 Q CB -1.215 27.302 28.738 -0.368 0.000 0.907 138 Q HN 0.018 nan 8.270 nan 0.000 0.433 139 V N 0.530 120.300 119.914 -0.240 0.000 2.427 139 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 139 V C 2.252 178.316 176.094 -0.049 0.000 1.051 139 V CA 1.539 63.740 62.300 -0.165 0.000 1.048 139 V CB -1.120 30.504 31.823 -0.332 0.000 0.666 139 V HN 0.530 nan 8.190 nan 0.000 0.456 140 A N -0.064 122.774 122.820 0.030 0.000 1.933 140 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 140 A C 1.970 179.687 177.584 0.222 0.000 1.175 140 A CA 1.957 54.147 52.037 0.255 0.000 0.628 140 A CB -0.511 18.644 19.000 0.258 0.000 0.814 140 A HN 0.543 nan 8.150 nan 0.000 0.444 141 D N -1.116 119.301 120.400 0.028 0.000 2.117 141 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 141 D C 1.618 177.963 176.300 0.074 0.000 0.982 141 D CA 1.251 55.242 54.000 -0.014 0.000 0.828 141 D CB -0.446 40.243 40.800 -0.184 0.000 0.967 141 D HN 0.547 nan 8.370 nan 0.000 0.464 142 Y N -0.014 120.352 120.300 0.110 0.000 2.274 142 Y HA -0.177 4.373 4.550 -0.000 0.000 0.290 142 Y C 2.289 178.339 175.900 0.251 0.000 1.145 142 Y CA 0.084 58.284 58.100 0.167 0.000 1.203 142 Y CB -1.174 37.427 38.460 0.235 0.000 0.984 142 Y HN 0.113 nan 8.280 nan 0.000 0.533 143 Y N 0.092 120.593 120.300 0.335 0.000 2.165 143 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 143 Y C 2.232 178.108 175.900 -0.040 0.000 1.155 143 Y CA 1.658 59.776 58.100 0.029 0.000 1.164 143 Y CB -0.521 38.105 38.460 0.277 0.000 0.978 143 Y HN -0.105 nan 8.280 nan 0.000 0.513 144 V N 0.609 120.577 119.914 0.091 0.000 2.427 144 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 144 V C 1.741 177.727 176.094 -0.179 0.000 1.051 144 V CA 2.234 64.493 62.300 -0.069 0.000 1.048 144 V CB -0.730 31.151 31.823 0.097 0.000 0.666 144 V HN 0.366 nan 8.190 nan 0.000 0.456 145 D N -1.058 119.300 120.400 -0.069 0.000 2.144 145 D HA -0.208 4.432 4.640 -0.000 0.000 0.199 145 D C 1.947 178.172 176.300 -0.125 0.000 0.984 145 D CA 1.401 55.360 54.000 -0.068 0.000 0.834 145 D CB -0.231 40.568 40.800 -0.001 0.000 0.955 145 D HN 0.619 nan 8.370 nan 0.000 0.465 146 Y N 1.173 121.258 120.300 -0.358 0.000 2.200 146 Y HA -0.065 4.485 4.550 -0.000 0.000 0.290 146 Y C 2.069 177.653 175.900 -0.527 0.000 1.137 146 Y CA 1.360 59.238 58.100 -0.370 0.000 1.163 146 Y CB -0.638 37.344 38.460 -0.796 0.000 0.988 146 Y HN -0.053 nan 8.280 nan 0.000 0.518 147 A N 0.993 123.175 122.820 -1.064 0.000 1.902 147 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 147 A C 2.125 178.901 177.584 -1.347 0.000 1.181 147 A CA 1.886 53.086 52.037 -1.394 0.000 0.623 147 A CB -0.892 17.336 19.000 -1.286 0.000 0.818 147 A HN 0.607 nan 8.150 nan 0.000 0.443 148 N N 0.181 118.450 118.700 -0.719 0.000 2.104 148 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 148 N C 1.700 177.045 175.510 -0.274 0.000 1.024 148 N CA 1.320 54.155 53.050 -0.359 0.000 0.853 148 N CB -0.497 37.916 38.487 -0.122 0.000 1.008 148 N HN 0.455 nan 8.380 nan 0.000 0.424 149 L N 1.354 122.442 121.223 -0.226 0.000 2.017 149 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 149 L C 1.964 178.714 176.870 -0.200 0.000 1.073 149 L CA 1.358 56.136 54.840 -0.105 0.000 0.745 149 L CB -0.864 41.256 42.059 0.101 0.000 0.894 149 L HN 0.145 nan 8.230 nan 0.000 0.432 150 L N -0.991 120.028 121.223 -0.339 0.000 2.042 150 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 150 L C 2.670 179.496 176.870 -0.072 0.000 1.076 150 L CA 1.122 55.860 54.840 -0.170 0.000 0.749 150 L CB -0.798 41.105 42.059 -0.260 0.000 0.893 150 L HN 0.150 nan 8.230 nan 0.000 0.432 151 F N 0.279 120.007 119.950 -0.370 0.000 2.134 151 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 151 F C 2.815 178.566 175.800 -0.082 0.000 1.097 151 F CA 1.366 59.172 58.000 -0.323 0.000 1.264 151 F CB -0.998 37.801 39.000 -0.336 0.000 1.001 151 F HN 0.035 nan 8.300 nan 0.000 0.479 152 R N 0.486 121.024 120.500 0.064 0.000 2.073 152 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 152 R C 2.081 178.350 176.300 -0.051 0.000 1.134 152 R CA 1.575 57.681 56.100 0.011 0.000 0.952 152 R CB -0.155 30.132 30.300 -0.021 0.000 0.850 152 R HN 0.124 nan 8.270 nan 0.000 0.433 153 E N -0.381 119.694 120.200 -0.207 0.000 2.072 153 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 153 E C 1.471 177.836 176.600 -0.391 0.000 0.982 153 E CA 1.216 57.322 56.400 -0.489 0.000 0.803 153 E CB 0.035 29.090 29.700 -1.076 0.000 0.755 153 E HN 0.399 nan 8.360 nan 0.000 0.453 154 F N -0.989 119.114 119.950 0.255 0.000 2.746 154 F HA 0.315 4.842 4.527 -0.000 0.000 0.313 154 F C 2.105 178.134 175.800 0.382 0.000 1.095 154 F CA 0.112 58.293 58.000 0.301 0.000 1.224 154 F CB -0.375 38.829 39.000 0.340 0.000 1.060 154 F HN -0.026 nan 8.300 nan 0.000 0.584 155 G N 0.842 110.006 108.800 0.606 0.000 2.498 155 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 155 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 155 G C 1.306 176.420 174.900 0.357 0.000 1.119 155 G CA 1.188 46.653 45.100 0.608 0.000 0.766 155 G HN 0.442 nan 8.290 nan 0.000 0.552 156 D N 0.661 121.212 120.400 0.253 0.000 2.219 156 D HA -0.095 4.544 4.640 -0.000 0.000 0.205 156 D C 2.039 178.436 176.300 0.161 0.000 0.970 156 D CA 0.608 54.708 54.000 0.166 0.000 0.851 156 D CB -0.128 40.750 40.800 0.130 0.000 0.943 156 D HN 0.391 nan 8.370 nan 0.000 0.488 157 R N -0.039 120.579 120.500 0.197 0.000 2.453 157 R HA 0.252 4.592 4.340 -0.000 0.000 0.233 157 R C -0.054 176.303 176.300 0.095 0.000 0.895 157 R CA -0.047 56.137 56.100 0.141 0.000 1.028 157 R CB 1.750 32.140 30.300 0.150 0.000 1.255 157 R HN -0.036 nan 8.270 nan 0.000 0.571 158 V N 2.544 122.524 119.914 0.111 0.000 2.384 158 V HA 0.230 4.350 4.120 -0.000 0.000 0.287 158 V C 0.333 176.389 176.094 -0.063 0.000 1.020 158 V CA -0.434 61.802 62.300 -0.107 0.000 0.850 158 V CB 1.795 33.386 31.823 -0.388 0.000 0.987 158 V HN 0.051 nan 8.190 nan 0.000 0.436 159 K N 1.939 122.268 120.400 -0.118 0.000 2.374 159 K HA 0.273 4.593 4.320 -0.000 0.000 0.202 159 K C 0.197 176.752 176.600 -0.076 0.000 1.040 159 K CA 0.095 56.383 56.287 0.002 0.000 1.085 159 K CB 1.166 33.690 32.500 0.041 0.000 0.873 159 K HN 0.606 nan 8.250 nan 0.000 0.539 160 T N 0.792 115.150 114.554 -0.326 0.000 2.881 160 T HA 0.427 4.777 4.350 -0.000 0.000 0.291 160 T C -1.275 173.130 174.700 -0.491 0.000 0.990 160 T CA -0.545 61.368 62.100 -0.311 0.000 0.976 160 T CB 0.994 69.611 68.868 -0.419 0.000 0.970 160 T HN 0.038 nan 8.240 nan 0.000 0.438 161 W N 2.864 124.118 121.300 -0.076 0.000 2.702 161 W HA 0.712 5.372 4.660 -0.000 0.000 0.331 161 W C -0.580 175.944 176.519 0.008 0.000 1.049 161 W CA -0.865 56.426 57.345 -0.089 0.000 1.230 161 W CB 1.166 30.519 29.460 -0.179 0.000 1.408 161 W HN 0.414 nan 8.180 nan 0.000 0.492 162 I N 3.017 123.712 120.570 0.209 0.000 2.389 162 I HA 0.137 4.307 4.170 -0.000 0.000 0.288 162 I C 1.335 177.538 176.117 0.145 0.000 0.999 162 I CA -0.384 61.002 61.300 0.145 0.000 1.129 162 I CB 2.042 40.078 38.000 0.060 0.000 1.288 162 I HN 0.628 nan 8.210 nan 0.000 0.444 163 T N 1.828 116.476 114.554 0.156 0.000 2.737 163 T HA -0.023 4.327 4.350 -0.000 0.000 0.265 163 T C 0.760 175.502 174.700 0.070 0.000 1.038 163 T CA 1.177 63.409 62.100 0.221 0.000 1.144 163 T CB -0.049 69.049 68.868 0.384 0.000 0.866 163 T HN 0.473 nan 8.240 nan 0.000 0.434 164 H N 0.668 119.792 119.070 0.089 0.000 2.894 164 H HA 0.495 5.051 4.556 -0.000 0.000 0.367 164 H C -1.305 173.998 175.328 -0.043 0.000 1.144 164 H CA -1.005 55.076 56.048 0.056 0.000 1.180 164 H CB 1.885 31.580 29.762 -0.111 0.000 1.758 164 H HN 0.208 nan 8.280 nan 0.000 0.541 165 N N 1.821 120.537 118.700 0.028 0.000 2.422 165 N HA 0.037 4.777 4.740 -0.000 0.000 0.266 165 N C -0.694 174.824 175.510 0.013 0.000 1.007 165 N CA -0.142 52.795 53.050 -0.189 0.000 0.941 165 N CB 0.543 38.514 38.487 -0.861 0.000 1.115 165 N HN 0.600 nan 8.380 nan 0.000 0.492 166 E N 1.960 122.134 120.200 -0.043 0.000 2.222 166 E HA -0.181 4.169 4.350 -0.000 0.000 0.189 166 E C -1.713 174.847 176.600 -0.068 0.000 1.415 166 E CA 0.062 56.454 56.400 -0.014 0.000 0.689 166 E CB -0.584 29.217 29.700 0.169 0.000 1.107 166 E HN 0.675 nan 8.360 nan 0.000 0.350 167 P HA -0.225 nan 4.420 nan 0.000 0.218 167 P C 1.292 178.242 177.300 -0.583 0.000 1.148 167 P CA 1.308 64.115 63.100 -0.490 0.000 0.822 167 P CB -0.089 31.198 31.700 -0.688 0.000 0.784 168 W N 0.939 121.607 121.300 -1.053 0.000 2.358 168 W HA -0.181 4.479 4.660 -0.000 0.000 0.303 168 W C 2.066 178.414 176.519 -0.285 0.000 1.208 168 W CA 1.348 58.298 57.345 -0.658 0.000 1.274 168 W CB -0.708 28.375 29.460 -0.628 0.000 1.138 168 W HN -0.301 nan 8.180 nan 0.000 0.515 169 V N 1.114 121.078 119.914 0.083 0.000 2.307 169 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 169 V C 2.528 178.368 176.094 -0.424 0.000 1.045 169 V CA 2.117 64.364 62.300 -0.088 0.000 1.024 169 V CB -1.761 30.050 31.823 -0.020 0.000 0.651 169 V HN 0.327 nan 8.190 nan 0.000 0.449 170 A N 0.998 123.512 122.820 -0.510 0.000 1.892 170 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 170 A C 2.555 180.033 177.584 -0.177 0.000 1.188 170 A CA 2.937 54.674 52.037 -0.500 0.000 0.631 170 A CB -0.871 17.938 19.000 -0.319 0.000 0.822 170 A HN 0.696 nan 8.150 nan 0.000 0.447 171 S N -2.108 113.516 115.700 -0.126 0.000 2.348 171 S HA -0.141 4.329 4.470 -0.000 0.000 0.219 171 S C 2.037 176.646 174.600 0.016 0.000 1.033 171 S CA 1.353 59.566 58.200 0.020 0.000 0.974 171 S CB -0.813 62.416 63.200 0.048 0.000 0.868 171 S HN 0.554 nan 8.310 nan 0.000 0.459 172 Y N 2.021 122.122 120.300 -0.331 0.000 2.153 172 Y HA 0.173 4.723 4.550 -0.000 0.000 0.289 172 Y C 2.014 177.667 175.900 -0.412 0.000 1.127 172 Y CA 0.879 58.718 58.100 -0.436 0.000 1.131 172 Y CB -0.685 37.235 38.460 -0.899 0.000 0.995 172 Y HN 0.184 nan 8.280 nan 0.000 0.505 173 L N -0.404 120.514 121.223 -0.508 0.000 2.156 173 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 173 L C 2.628 179.219 176.870 -0.465 0.000 1.095 173 L CA 1.862 56.343 54.840 -0.599 0.000 0.770 173 L CB -1.301 40.268 42.059 -0.817 0.000 0.914 173 L HN 0.343 nan 8.230 nan 0.000 0.439 174 G N -2.574 106.003 108.800 -0.372 0.000 2.453 174 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 174 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 174 G C 1.169 175.780 174.900 -0.483 0.000 1.147 174 G CA 0.395 45.241 45.100 -0.423 0.000 0.802 174 G HN 0.383 nan 8.290 nan 0.000 0.535 175 Y N -0.806 119.357 120.300 -0.229 0.000 2.430 175 Y HA 0.504 5.054 4.550 -0.000 0.000 0.254 175 Y C 2.411 178.194 175.900 -0.194 0.000 1.088 175 Y CA 0.200 58.200 58.100 -0.167 0.000 1.267 175 Y CB 0.697 39.101 38.460 -0.093 0.000 1.204 175 Y HN 0.231 nan 8.280 nan 0.000 0.515 176 A N -0.467 122.269 122.820 -0.140 0.000 1.944 176 A HA 0.203 4.523 4.320 -0.000 0.000 0.207 176 A C 1.559 178.925 177.584 -0.363 0.000 1.265 176 A CA 0.558 52.447 52.037 -0.247 0.000 0.712 176 A CB -0.428 18.425 19.000 -0.246 0.000 0.915 176 A HN 0.292 nan 8.150 nan 0.000 0.470 177 L N -0.881 120.045 121.223 -0.494 0.000 2.529 177 L HA 0.254 4.594 4.340 -0.000 0.000 0.223 177 L C 1.665 178.367 176.870 -0.280 0.000 1.113 177 L CA 0.571 55.145 54.840 -0.442 0.000 0.861 177 L CB -0.123 41.585 42.059 -0.585 0.000 1.012 177 L HN 0.550 nan 8.230 nan 0.000 0.461 178 G N 0.876 109.520 108.800 -0.261 0.000 2.168 178 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 178 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 178 G C 0.913 175.771 174.900 -0.070 0.000 0.997 178 G CA 0.681 45.679 45.100 -0.171 0.000 0.708 178 G HN 0.332 nan 8.290 nan 0.000 0.520 179 V N -3.806 116.030 119.914 -0.130 0.000 3.052 179 V HA 0.348 4.468 4.120 -0.000 0.000 0.254 179 V C 1.043 177.260 176.094 0.206 0.000 1.100 179 V CA 1.268 63.590 62.300 0.035 0.000 1.112 179 V CB -0.338 31.448 31.823 -0.060 0.000 0.738 179 V HN 0.570 nan 8.190 nan 0.000 0.469 180 H N -0.165 118.717 119.070 -0.314 0.000 2.710 180 H HA 0.762 5.318 4.556 -0.000 0.000 0.361 180 H C 0.257 174.675 175.328 -1.517 0.000 1.175 180 H CA -0.781 54.879 56.048 -0.647 0.000 1.206 180 H CB 1.905 31.460 29.762 -0.345 0.000 1.750 180 H HN 0.455 nan 8.280 nan 0.000 0.553 181 A N 2.229 123.719 122.820 -2.217 0.000 2.531 181 A HA 0.025 4.345 4.320 -0.000 0.000 0.236 181 A C -1.611 175.407 177.584 -0.944 0.000 1.062 181 A CA -0.823 50.110 52.037 -1.839 0.000 0.760 181 A CB -0.139 17.704 19.000 -1.928 0.000 0.995 181 A HN 0.594 nan 8.150 nan 0.000 0.501 182 P HA 0.118 nan 4.420 nan 0.000 0.249 182 P C 0.754 177.748 177.300 -0.510 0.000 1.229 182 P CA 1.005 63.724 63.100 -0.635 0.000 0.788 182 P CB 0.164 31.575 31.700 -0.482 0.000 1.072 183 G N 0.279 108.720 108.800 -0.598 0.000 2.142 183 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.225 183 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.225 183 G C -0.033 174.754 174.900 -0.188 0.000 1.015 183 G CA -0.400 44.559 45.100 -0.236 0.000 0.716 183 G HN 0.313 nan 8.290 nan 0.000 0.508 184 I N -0.070 120.323 120.570 -0.294 0.000 2.612 184 I HA 0.381 4.551 4.170 -0.000 0.000 0.295 184 I C 0.656 176.682 176.117 -0.151 0.000 1.011 184 I CA -0.386 60.805 61.300 -0.182 0.000 1.326 184 I CB 1.207 39.112 38.000 -0.158 0.000 1.427 184 I HN -0.071 nan 8.210 nan 0.000 0.537 185 K N 4.017 124.352 120.400 -0.108 0.000 2.762 185 K HA 0.273 4.593 4.320 -0.000 0.000 0.180 185 K C -1.299 175.237 176.600 -0.107 0.000 1.067 185 K CA -0.322 55.889 56.287 -0.126 0.000 0.973 185 K CB 0.575 33.005 32.500 -0.116 0.000 1.290 185 K HN 0.409 nan 8.250 nan 0.000 0.604 186 D N 2.391 122.733 120.400 -0.098 0.000 2.319 186 D HA 0.080 4.720 4.640 -0.000 0.000 0.237 186 D C 0.524 176.758 176.300 -0.109 0.000 1.353 186 D CA -0.425 53.522 54.000 -0.087 0.000 0.992 186 D CB 1.253 42.028 40.800 -0.042 0.000 1.368 186 D HN 0.116 nan 8.370 nan 0.000 0.564 187 M N 3.741 123.240 119.600 -0.169 0.000 2.149 187 M HA -0.061 4.419 4.480 -0.000 0.000 0.261 187 M C 1.743 177.894 176.300 -0.249 0.000 1.064 187 M CA 1.837 56.994 55.300 -0.238 0.000 1.102 187 M CB -0.103 32.309 32.600 -0.313 0.000 1.369 187 M HN 0.366 nan 8.290 nan 0.000 0.408 188 K N -0.642 119.642 120.400 -0.194 0.000 2.057 188 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 188 K C 2.151 178.675 176.600 -0.126 0.000 1.049 188 K CA 1.896 58.080 56.287 -0.172 0.000 0.931 188 K CB -0.307 32.120 32.500 -0.123 0.000 0.714 188 K HN 0.485 nan 8.250 nan 0.000 0.440 189 M N 0.092 119.640 119.600 -0.086 0.000 2.159 189 M HA -0.136 4.343 4.480 -0.000 0.000 0.263 189 M C 1.973 178.217 176.300 -0.093 0.000 1.063 189 M CA 1.707 56.972 55.300 -0.058 0.000 1.110 189 M CB -0.089 32.515 32.600 0.008 0.000 1.374 189 M HN 0.261 nan 8.290 nan 0.000 0.411 190 A N 0.592 123.368 122.820 -0.073 0.000 1.902 190 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 190 A C 1.984 179.530 177.584 -0.064 0.000 1.181 190 A CA 1.491 53.493 52.037 -0.058 0.000 0.623 190 A CB -0.967 18.026 19.000 -0.012 0.000 0.818 190 A HN 0.595 nan 8.150 nan 0.000 0.443 191 L N -1.127 120.026 121.223 -0.116 0.000 2.093 191 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 191 L C 2.503 179.404 176.870 0.052 0.000 1.085 191 L CA 0.874 55.671 54.840 -0.071 0.000 0.755 191 L CB -0.421 41.486 42.059 -0.254 0.000 0.904 191 L HN 0.472 nan 8.230 nan 0.000 0.435 192 L N 0.187 121.406 121.223 -0.006 0.000 2.046 192 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 192 L C 2.621 179.529 176.870 0.064 0.000 1.077 192 L CA 2.020 56.885 54.840 0.041 0.000 0.747 192 L CB -0.739 41.312 42.059 -0.014 0.000 0.896 192 L HN 0.131 nan 8.230 nan 0.000 0.432 193 A N -0.319 122.453 122.820 -0.079 0.000 1.877 193 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 193 A C 2.474 180.038 177.584 -0.033 0.000 1.186 193 A CA 1.971 53.911 52.037 -0.162 0.000 0.620 193 A CB -1.268 17.340 19.000 -0.655 0.000 0.822 193 A HN 0.594 nan 8.150 nan 0.000 0.443 194 A N -1.041 121.823 122.820 0.073 0.000 1.908 194 A HA -0.212 4.107 4.320 -0.000 0.000 0.218 194 A C 2.025 179.800 177.584 0.318 0.000 1.181 194 A CA 2.234 54.427 52.037 0.261 0.000 0.627 194 A CB -0.921 18.372 19.000 0.489 0.000 0.818 194 A HN 0.758 nan 8.150 nan 0.000 0.445 195 H N 0.510 119.747 119.070 0.279 0.000 2.319 195 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 195 H C 2.003 177.500 175.328 0.282 0.000 1.092 195 H CA 2.185 58.455 56.048 0.370 0.000 1.302 195 H CB -0.068 29.862 29.762 0.281 0.000 1.373 195 H HN 0.430 nan 8.280 nan 0.000 0.497 196 N N 0.157 118.986 118.700 0.214 0.000 2.166 196 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 196 N C 2.133 177.684 175.510 0.068 0.000 1.019 196 N CA 1.305 54.461 53.050 0.177 0.000 0.856 196 N CB -0.198 38.448 38.487 0.265 0.000 0.993 196 N HN 0.438 nan 8.380 nan 0.000 0.426 197 I N 0.964 121.429 120.570 -0.174 0.000 2.163 197 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 197 I C 2.097 177.884 176.117 -0.550 0.000 1.085 197 I CA 0.912 61.780 61.300 -0.719 0.000 1.347 197 I CB -0.198 37.171 38.000 -1.051 0.000 1.044 197 I HN 0.048 nan 8.210 nan 0.000 0.408 198 L N -0.026 121.023 121.223 -0.290 0.000 2.046 198 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 198 L C 2.510 179.218 176.870 -0.270 0.000 1.077 198 L CA 1.313 55.936 54.840 -0.362 0.000 0.747 198 L CB -0.481 41.432 42.059 -0.243 0.000 0.896 198 L HN 0.250 nan 8.230 nan 0.000 0.432 199 L N -0.545 120.676 121.223 -0.004 0.000 2.012 199 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 199 L C 2.912 179.849 176.870 0.112 0.000 1.073 199 L CA 1.787 56.723 54.840 0.160 0.000 0.748 199 L CB -0.767 41.382 42.059 0.151 0.000 0.891 199 L HN 0.455 nan 8.230 nan 0.000 0.431 200 S N -1.136 114.599 115.700 0.059 0.000 2.368 200 S HA -0.308 4.162 4.470 -0.000 0.000 0.225 200 S C 1.916 176.583 174.600 0.112 0.000 1.030 200 S CA 1.427 59.702 58.200 0.124 0.000 0.999 200 S CB -0.676 62.568 63.200 0.075 0.000 0.844 200 S HN 0.620 nan 8.310 nan 0.000 0.459 201 H N 1.315 120.284 119.070 -0.168 0.000 2.265 201 H HA -0.094 4.462 4.556 -0.000 0.000 0.295 201 H C 1.572 176.804 175.328 -0.160 0.000 1.084 201 H CA 2.338 58.274 56.048 -0.186 0.000 1.261 201 H CB -0.807 28.665 29.762 -0.483 0.000 1.360 201 H HN 0.438 nan 8.280 nan 0.000 0.487 202 F N 0.845 120.649 119.950 -0.243 0.000 2.171 202 F HA -0.052 4.475 4.527 -0.000 0.000 0.300 202 F C 2.729 178.416 175.800 -0.188 0.000 1.090 202 F CA 1.499 59.302 58.000 -0.329 0.000 1.293 202 F CB -0.515 38.371 39.000 -0.191 0.000 1.013 202 F HN 0.194 nan 8.300 nan 0.000 0.486 203 K N 0.092 120.560 120.400 0.114 0.000 2.097 203 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 203 K C 2.278 178.931 176.600 0.088 0.000 1.050 203 K CA 0.942 57.291 56.287 0.104 0.000 0.938 203 K CB -0.232 32.349 32.500 0.134 0.000 0.718 203 K HN 0.196 nan 8.250 nan 0.000 0.442 204 A N 0.482 123.370 122.820 0.113 0.000 1.930 204 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 204 A C 2.173 179.821 177.584 0.108 0.000 1.175 204 A CA 1.285 53.411 52.037 0.150 0.000 0.627 204 A CB -0.509 18.621 19.000 0.218 0.000 0.815 204 A HN 0.130 nan 8.150 nan 0.000 0.443 205 V N 0.378 120.249 119.914 -0.072 0.000 2.295 205 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 205 V C 2.543 178.616 176.094 -0.036 0.000 1.049 205 V CA 2.452 64.682 62.300 -0.117 0.000 1.024 205 V CB -0.684 30.966 31.823 -0.288 0.000 0.648 205 V HN 0.710 nan 8.190 nan 0.000 0.447 206 K N 0.274 120.656 120.400 -0.031 0.000 2.032 206 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 206 K C 2.200 178.795 176.600 -0.008 0.000 1.048 206 K CA 1.767 58.040 56.287 -0.023 0.000 0.927 206 K CB -0.403 32.092 32.500 -0.009 0.000 0.712 206 K HN 0.418 nan 8.250 nan 0.000 0.441 207 A N 0.341 123.183 122.820 0.037 0.000 1.883 207 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 207 A C 2.090 179.671 177.584 -0.006 0.000 1.186 207 A CA 1.604 53.673 52.037 0.053 0.000 0.624 207 A CB -1.028 18.050 19.000 0.130 0.000 0.822 207 A HN 0.592 nan 8.150 nan 0.000 0.444 208 Y N 0.785 120.957 120.300 -0.212 0.000 2.128 208 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 208 Y C 2.510 178.210 175.900 -0.334 0.000 1.154 208 Y CA 2.152 59.914 58.100 -0.563 0.000 1.149 208 Y CB -0.164 37.823 38.460 -0.788 0.000 0.976 208 Y HN 0.202 nan 8.280 nan 0.000 0.505 209 R N 0.483 120.865 120.500 -0.197 0.000 2.127 209 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 209 R C 1.812 177.978 176.300 -0.222 0.000 1.134 209 R CA 1.447 57.425 56.100 -0.203 0.000 0.975 209 R CB -0.661 29.585 30.300 -0.091 0.000 0.865 209 R HN 0.516 nan 8.270 nan 0.000 0.447 210 E N 0.718 120.809 120.200 -0.182 0.000 2.268 210 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 210 E C 2.061 178.555 176.600 -0.177 0.000 0.995 210 E CA 0.577 56.892 56.400 -0.142 0.000 0.836 210 E CB -0.061 29.585 29.700 -0.090 0.000 0.763 210 E HN 0.376 nan 8.360 nan 0.000 0.491 211 L N 0.275 121.327 121.223 -0.284 0.000 2.341 211 L HA -0.014 4.326 4.340 -0.000 0.000 0.214 211 L C 0.372 177.086 176.870 -0.261 0.000 1.115 211 L CA 0.292 54.965 54.840 -0.278 0.000 0.820 211 L CB -0.348 41.485 42.059 -0.376 0.000 0.944 211 L HN 0.038 nan 8.230 nan 0.000 0.452 212 E N 0.440 120.459 120.200 -0.301 0.000 2.360 212 E HA -0.248 4.102 4.350 -0.000 0.000 0.238 212 E C 0.051 176.544 176.600 -0.178 0.000 1.186 212 E CA 0.162 56.439 56.400 -0.205 0.000 0.719 212 E CB -1.288 28.339 29.700 -0.121 0.000 1.236 212 E HN 0.603 nan 8.360 nan 0.000 0.386 213 Q N -0.155 119.483 119.800 -0.270 0.000 2.407 213 Q HA 0.103 4.443 4.340 -0.000 0.000 0.214 213 Q C 0.635 176.613 176.000 -0.035 0.000 1.043 213 Q CA -0.428 55.299 55.803 -0.127 0.000 0.983 213 Q CB 0.476 29.149 28.738 -0.108 0.000 1.211 213 Q HN 0.090 nan 8.270 nan 0.000 0.564 214 D N 0.061 120.492 120.400 0.052 0.000 2.324 214 D HA 0.107 4.747 4.640 -0.000 0.000 0.235 214 D C 0.335 176.712 176.300 0.128 0.000 1.095 214 D CA 0.238 54.280 54.000 0.070 0.000 0.871 214 D CB -0.003 40.835 40.800 0.064 0.000 0.906 214 D HN 0.508 nan 8.370 nan 0.000 0.522 215 G N 0.063 108.999 108.800 0.226 0.000 2.795 215 G HA2 0.527 4.487 3.960 -0.000 0.000 0.267 215 G HA3 0.527 4.487 3.960 -0.000 0.000 0.267 215 G C -0.553 174.566 174.900 0.365 0.000 1.362 215 G CA -0.533 44.756 45.100 0.316 0.000 1.048 215 G HN 0.127 nan 8.290 nan 0.000 0.547 216 Q N -1.706 118.284 119.800 0.316 0.000 2.389 216 Q HA 0.737 5.077 4.340 -0.000 0.000 0.277 216 Q C -1.714 174.428 176.000 0.237 0.000 1.082 216 Q CA -0.860 55.126 55.803 0.306 0.000 0.810 216 Q CB 2.699 31.637 28.738 0.334 0.000 1.374 216 Q HN 0.538 nan 8.270 nan 0.000 0.422 217 I N 0.416 121.034 120.570 0.081 0.000 2.730 217 I HA 0.861 5.031 4.170 -0.000 0.000 0.298 217 I C -0.981 174.865 176.117 -0.452 0.000 1.089 217 I CA -0.492 60.725 61.300 -0.139 0.000 1.041 217 I CB 2.279 40.001 38.000 -0.465 0.000 1.235 217 I HN 0.945 nan 8.210 nan 0.000 0.423 218 G N 5.973 114.379 108.800 -0.656 0.000 2.548 218 G HA2 0.448 4.408 3.960 -0.000 0.000 0.301 218 G HA3 0.448 4.408 3.960 -0.000 0.000 0.301 218 G C -2.231 172.430 174.900 -0.398 0.000 1.349 218 G CA -0.595 43.966 45.100 -0.898 0.000 0.792 218 G HN 0.674 nan 8.290 nan 0.000 0.481 219 I N -0.437 119.927 120.570 -0.344 0.000 2.750 219 I HA 0.684 4.854 4.170 -0.000 0.000 0.308 219 I C -0.376 175.647 176.117 -0.157 0.000 1.016 219 I CA -0.678 60.469 61.300 -0.255 0.000 1.098 219 I CB 2.418 40.084 38.000 -0.555 0.000 1.279 219 I HN 0.438 nan 8.210 nan 0.000 0.454 220 T N 6.833 121.327 114.554 -0.101 0.000 2.779 220 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 220 T C -0.581 174.046 174.700 -0.123 0.000 0.987 220 T CA -0.386 61.674 62.100 -0.067 0.000 0.966 220 T CB 0.701 69.542 68.868 -0.045 0.000 0.933 220 T HN 0.269 nan 8.240 nan 0.000 0.442 221 L N 4.561 125.713 121.223 -0.118 0.000 2.346 221 L HA 0.538 4.878 4.340 -0.000 0.000 0.276 221 L C 0.452 177.242 176.870 -0.133 0.000 1.006 221 L CA -1.291 53.452 54.840 -0.161 0.000 0.817 221 L CB 1.406 43.372 42.059 -0.155 0.000 1.272 221 L HN 0.646 nan 8.230 nan 0.000 0.421 222 N N 4.644 123.245 118.700 -0.165 0.000 2.497 222 N HA 0.448 5.187 4.740 -0.000 0.000 0.271 222 N C -1.207 174.145 175.510 -0.264 0.000 1.142 222 N CA -0.221 52.728 53.050 -0.167 0.000 0.965 222 N CB 1.776 40.170 38.487 -0.156 0.000 1.077 222 N HN 0.518 nan 8.380 nan 0.000 0.462 223 L N 0.440 121.562 121.223 -0.168 0.000 2.422 223 L HA 0.437 4.777 4.340 -0.000 0.000 0.264 223 L C -0.444 176.401 176.870 -0.041 0.000 0.984 223 L CA -0.765 53.993 54.840 -0.138 0.000 0.819 223 L CB 2.263 44.293 42.059 -0.049 0.000 1.330 223 L HN 0.621 nan 8.230 nan 0.000 0.410 224 S N 0.537 116.199 115.700 -0.062 0.000 2.737 224 S HA 0.372 4.842 4.470 -0.000 0.000 0.269 224 S C -0.582 174.061 174.600 0.072 0.000 1.150 224 S CA -0.464 57.748 58.200 0.019 0.000 1.077 224 S CB 1.132 64.239 63.200 -0.154 0.000 1.075 224 S HN 0.586 nan 8.310 nan 0.000 0.476 225 T N 4.139 118.823 114.554 0.216 0.000 2.908 225 T HA 0.144 4.494 4.350 -0.000 0.000 0.301 225 T C 0.156 174.876 174.700 0.034 0.000 1.019 225 T CA 0.169 62.327 62.100 0.096 0.000 1.152 225 T CB -0.430 68.550 68.868 0.186 0.000 0.966 225 T HN 0.673 nan 8.240 nan 0.000 0.540 226 C N 4.135 123.347 119.300 -0.147 0.000 2.341 226 C HA 0.647 5.107 4.460 -0.000 0.000 0.338 226 C C -0.420 174.383 174.990 -0.311 0.000 1.257 226 C CA -0.967 57.997 59.018 -0.090 0.000 1.883 226 C CB -0.628 27.094 27.740 -0.030 0.000 2.334 226 C HN 0.822 nan 8.230 nan 0.000 0.524 227 Y N 0.630 120.949 120.300 0.032 0.000 2.499 227 Y HA 0.479 5.029 4.550 -0.000 0.000 0.347 227 Y C 0.476 176.393 175.900 0.029 0.000 0.987 227 Y CA -0.460 57.658 58.100 0.030 0.000 1.044 227 Y CB 1.428 39.888 38.460 -0.001 0.000 1.245 227 Y HN 0.594 nan 8.280 nan 0.000 0.461 228 S N 1.044 116.849 115.700 0.174 0.000 2.565 228 S HA 0.025 4.495 4.470 -0.000 0.000 0.276 228 S C 1.057 175.723 174.600 0.109 0.000 1.326 228 S CA -0.365 57.904 58.200 0.115 0.000 1.045 228 S CB 0.359 63.610 63.200 0.086 0.000 0.918 228 S HN 0.809 nan 8.310 nan 0.000 0.505 229 N N 2.478 121.226 118.700 0.081 0.000 2.453 229 N HA -0.024 4.716 4.740 -0.000 0.000 0.183 229 N C 0.304 175.846 175.510 0.054 0.000 1.041 229 N CA 1.058 54.145 53.050 0.063 0.000 0.900 229 N CB 0.060 38.579 38.487 0.055 0.000 0.961 229 N HN 0.670 nan 8.380 nan 0.000 0.443 230 S N -2.987 112.746 115.700 0.055 0.000 2.843 230 S HA 0.682 5.152 4.470 -0.000 0.000 0.301 230 S C 0.082 174.711 174.600 0.048 0.000 1.206 230 S CA -0.294 57.934 58.200 0.047 0.000 0.875 230 S CB 0.718 63.941 63.200 0.038 0.000 1.248 230 S HN -0.003 nan 8.310 nan 0.000 0.555 231 A N -0.117 122.726 122.820 0.039 0.000 2.348 231 A HA 0.361 4.680 4.320 -0.000 0.000 0.224 231 A C -0.210 177.390 177.584 0.027 0.000 1.227 231 A CA -0.081 51.977 52.037 0.035 0.000 0.885 231 A CB -0.655 18.365 19.000 0.032 0.000 0.933 231 A HN 0.692 nan 8.150 nan 0.000 0.506 232 D N 0.696 121.112 120.400 0.026 0.000 2.458 232 D HA 0.141 4.781 4.640 -0.000 0.000 0.243 232 D C 0.949 177.260 176.300 0.019 0.000 1.146 232 D CA 0.158 54.171 54.000 0.021 0.000 0.877 232 D CB 0.916 41.729 40.800 0.021 0.000 1.176 232 D HN 0.193 nan 8.370 nan 0.000 0.461 233 E N 1.763 121.971 120.200 0.013 0.000 2.171 233 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 233 E C 1.535 178.141 176.600 0.011 0.000 0.997 233 E CA 1.193 57.597 56.400 0.008 0.000 0.810 233 E CB 0.079 29.780 29.700 0.001 0.000 0.738 233 E HN 0.622 nan 8.360 nan 0.000 0.467 234 E N -0.077 120.131 120.200 0.014 0.000 2.033 234 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 234 E C 1.367 177.981 176.600 0.023 0.000 1.011 234 E CA 1.684 58.094 56.400 0.016 0.000 0.815 234 E CB -0.066 29.643 29.700 0.016 0.000 0.755 234 E HN 0.262 nan 8.360 nan 0.000 0.451 235 D N 0.250 120.667 120.400 0.029 0.000 2.117 235 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 235 D C 2.083 178.410 176.300 0.045 0.000 0.982 235 D CA 0.834 54.857 54.000 0.039 0.000 0.828 235 D CB -0.229 40.596 40.800 0.042 0.000 0.967 235 D HN 0.311 nan 8.370 nan 0.000 0.464 236 I N 1.123 121.716 120.570 0.039 0.000 2.208 236 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 236 I C 2.430 178.576 176.117 0.048 0.000 1.097 236 I CA 1.085 62.408 61.300 0.039 0.000 1.363 236 I CB -0.226 37.786 38.000 0.020 0.000 1.051 236 I HN -0.067 nan 8.210 nan 0.000 0.413 237 A N 0.689 123.532 122.820 0.039 0.000 1.930 237 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 237 A C 2.562 180.187 177.584 0.068 0.000 1.175 237 A CA 1.579 53.648 52.037 0.054 0.000 0.627 237 A CB -0.715 18.301 19.000 0.027 0.000 0.815 237 A HN 0.418 nan 8.150 nan 0.000 0.443 238 A N 0.037 122.885 122.820 0.046 0.000 1.902 238 A HA 0.126 4.446 4.320 -0.000 0.000 0.217 238 A C 2.480 180.096 177.584 0.053 0.000 1.181 238 A CA 2.098 54.157 52.037 0.038 0.000 0.623 238 A CB -0.983 18.039 19.000 0.037 0.000 0.818 238 A HN 1.062 nan 8.150 nan 0.000 0.443 239 A N -1.659 121.203 122.820 0.069 0.000 1.972 239 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 239 A C 2.103 179.736 177.584 0.083 0.000 1.169 239 A CA 1.648 53.728 52.037 0.072 0.000 0.635 239 A CB -0.876 18.166 19.000 0.070 0.000 0.810 239 A HN 0.771 nan 8.150 nan 0.000 0.446 240 H N -0.498 118.571 119.070 -0.002 0.000 2.428 240 H HA 0.030 4.586 4.556 -0.000 0.000 0.296 240 H C 2.257 177.587 175.328 0.003 0.000 1.062 240 H CA 1.128 57.173 56.048 -0.005 0.000 1.350 240 H CB 0.103 29.858 29.762 -0.012 0.000 1.403 240 H HN 0.466 nan 8.280 nan 0.000 0.533 241 R N 0.303 120.788 120.500 -0.024 0.000 2.066 241 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 241 R C 2.788 179.062 176.300 -0.044 0.000 1.131 241 R CA 1.505 57.552 56.100 -0.088 0.000 0.955 241 R CB -0.204 30.045 30.300 -0.084 0.000 0.851 241 R HN 0.318 nan 8.270 nan 0.000 0.432 242 S N 0.923 116.632 115.700 0.014 0.000 2.382 242 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 242 S C 1.701 176.340 174.600 0.066 0.000 1.027 242 S CA 1.761 60.014 58.200 0.088 0.000 0.991 242 S CB -0.282 62.981 63.200 0.105 0.000 0.823 242 S HN 0.309 nan 8.310 nan 0.000 0.469 243 D N 1.849 122.244 120.400 -0.008 0.000 2.123 243 D HA -0.028 4.612 4.640 -0.000 0.000 0.196 243 D C 2.137 178.418 176.300 -0.033 0.000 0.992 243 D CA 1.517 55.491 54.000 -0.043 0.000 0.833 243 D CB -0.960 39.799 40.800 -0.068 0.000 0.954 243 D HN 0.477 nan 8.370 nan 0.000 0.455 244 G N -0.058 108.694 108.800 -0.079 0.000 2.440 244 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 244 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 244 G C 1.462 176.518 174.900 0.260 0.000 1.154 244 G CA 0.757 45.863 45.100 0.010 0.000 0.767 244 G HN 0.502 nan 8.290 nan 0.000 0.552 245 W N 0.843 122.172 121.300 0.048 0.000 2.501 245 W HA -0.003 4.657 4.660 -0.000 0.000 0.309 245 W C 2.315 179.008 176.519 0.290 0.000 1.165 245 W CA 0.540 58.004 57.345 0.197 0.000 1.381 245 W CB -0.105 29.472 29.460 0.195 0.000 1.142 245 W HN 0.132 nan 8.180 nan 0.000 0.509 246 N N 0.657 119.315 118.700 -0.069 0.000 2.094 246 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 246 N C 1.071 176.298 175.510 -0.472 0.000 1.023 246 N CA 1.937 54.653 53.050 -0.556 0.000 0.857 246 N CB -0.339 37.941 38.487 -0.346 0.000 1.013 246 N HN 0.339 nan 8.380 nan 0.000 0.426 247 N N -0.094 118.515 118.700 -0.151 0.000 2.672 247 N HA 0.098 4.838 4.740 -0.000 0.000 0.229 247 N C 1.630 177.181 175.510 0.068 0.000 1.043 247 N CA 0.134 53.145 53.050 -0.066 0.000 0.932 247 N CB -0.147 38.316 38.487 -0.040 0.000 1.500 247 N HN 0.102 nan 8.380 nan 0.000 0.445 248 R N 0.387 120.962 120.500 0.124 0.000 2.115 248 R HA -0.003 4.337 4.340 -0.000 0.000 0.226 248 R C 1.956 178.404 176.300 0.247 0.000 1.100 248 R CA 0.585 56.794 56.100 0.182 0.000 0.980 248 R CB -0.048 30.337 30.300 0.142 0.000 0.875 248 R HN 0.384 nan 8.270 nan 0.000 0.445 249 W N 0.909 122.280 121.300 0.117 0.000 2.333 249 W HA -0.235 4.424 4.660 -0.000 0.000 0.316 249 W C 1.213 177.738 176.519 0.010 0.000 1.215 249 W CA 1.561 58.975 57.345 0.115 0.000 1.278 249 W CB -0.322 29.227 29.460 0.149 0.000 1.154 249 W HN 0.027 nan 8.180 nan 0.000 0.486 250 F N 0.166 120.286 119.950 0.284 0.000 2.293 250 F HA -0.066 4.461 4.527 -0.000 0.000 0.297 250 F C 2.477 178.239 175.800 -0.063 0.000 1.089 250 F CA 0.867 58.916 58.000 0.082 0.000 1.377 250 F CB -1.109 37.916 39.000 0.043 0.000 1.051 250 F HN -0.248 nan 8.300 nan 0.000 0.511 251 L N -0.199 121.065 121.223 0.068 0.000 2.017 251 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 251 L C 2.059 178.832 176.870 -0.161 0.000 1.073 251 L CA 1.377 56.111 54.840 -0.176 0.000 0.745 251 L CB -0.579 41.309 42.059 -0.285 0.000 0.894 251 L HN 0.035 nan 8.230 nan 0.000 0.432 252 D N -0.056 120.360 120.400 0.027 0.000 2.117 252 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 252 D C 2.192 178.471 176.300 -0.034 0.000 0.987 252 D CA 1.454 55.504 54.000 0.083 0.000 0.829 252 D CB -0.125 40.721 40.800 0.077 0.000 0.961 252 D HN 0.311 nan 8.370 nan 0.000 0.460 253 A N 0.914 123.674 122.820 -0.100 0.000 1.858 253 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 253 A C 2.280 179.880 177.584 0.027 0.000 1.190 253 A CA 2.462 54.395 52.037 -0.174 0.000 0.617 253 A CB -0.859 17.972 19.000 -0.282 0.000 0.827 253 A HN 0.244 nan 8.150 nan 0.000 0.443 254 A N -1.070 121.760 122.820 0.017 0.000 1.968 254 A HA 0.191 4.511 4.320 -0.000 0.000 0.217 254 A C 2.021 179.779 177.584 0.291 0.000 1.169 254 A CA 1.347 53.433 52.037 0.081 0.000 0.638 254 A CB -0.338 18.560 19.000 -0.171 0.000 0.812 254 A HN 0.458 nan 8.150 nan 0.000 0.446 255 L N -2.273 119.038 121.223 0.146 0.000 2.515 255 L HA 0.165 4.505 4.340 -0.000 0.000 0.223 255 L C 1.857 178.838 176.870 0.185 0.000 1.079 255 L CA 0.583 55.531 54.840 0.180 0.000 0.857 255 L CB 0.084 42.111 42.059 -0.054 0.000 1.050 255 L HN 0.212 nan 8.230 nan 0.000 0.476 256 K N -0.446 119.942 120.400 -0.021 0.000 2.464 256 K HA 0.283 4.602 4.320 -0.000 0.000 0.206 256 K C 0.955 177.094 176.600 -0.767 0.000 1.186 256 K CA 0.592 56.694 56.287 -0.308 0.000 0.990 256 K CB 1.403 33.847 32.500 -0.094 0.000 1.003 256 K HN 0.168 nan 8.250 nan 0.000 0.562 257 G N 2.852 111.286 108.800 -0.611 0.000 2.147 257 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 257 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 257 G C 0.070 174.855 174.900 -0.191 0.000 1.005 257 G CA 0.795 45.571 45.100 -0.540 0.000 0.713 257 G HN 0.395 nan 8.290 nan 0.000 0.515 258 T N -2.935 111.512 114.554 -0.178 0.000 2.900 258 T HA 0.668 5.018 4.350 -0.000 0.000 0.303 258 T C -0.597 173.967 174.700 -0.227 0.000 1.142 258 T CA -1.050 60.951 62.100 -0.165 0.000 1.007 258 T CB 2.161 70.951 68.868 -0.130 0.000 1.156 258 T HN 0.380 nan 8.240 nan 0.000 0.490 259 Y N 1.576 121.765 120.300 -0.185 0.000 2.335 259 Y HA 0.502 5.052 4.550 -0.000 0.000 0.323 259 Y C -2.006 173.747 175.900 -0.246 0.000 1.224 259 Y CA -2.486 55.345 58.100 -0.447 0.000 1.241 259 Y CB 0.628 38.592 38.460 -0.827 0.000 1.235 259 Y HN 0.460 nan 8.280 nan 0.000 0.492 260 P HA 0.010 nan 4.420 nan 0.000 0.267 260 P C 0.169 177.512 177.300 0.071 0.000 1.209 260 P CA 0.103 63.242 63.100 0.065 0.000 0.763 260 P CB 1.076 32.848 31.700 0.120 0.000 0.816 261 E N 2.567 122.791 120.200 0.040 0.000 2.150 261 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 261 E C 1.397 178.005 176.600 0.014 0.000 0.985 261 E CA 1.279 57.696 56.400 0.030 0.000 0.814 261 E CB -0.256 29.452 29.700 0.012 0.000 0.752 261 E HN 0.625 nan 8.360 nan 0.000 0.466 262 D N 0.355 120.759 120.400 0.007 0.000 2.144 262 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 262 D C 1.697 177.934 176.300 -0.105 0.000 0.984 262 D CA 0.990 54.973 54.000 -0.028 0.000 0.834 262 D CB -0.241 40.560 40.800 0.002 0.000 0.955 262 D HN 0.110 nan 8.370 nan 0.000 0.465 263 M N 0.346 119.885 119.600 -0.102 0.000 2.236 263 M HA 0.098 4.578 4.480 -0.000 0.000 0.266 263 M C 2.663 178.727 176.300 -0.394 0.000 1.070 263 M CA 0.411 55.503 55.300 -0.347 0.000 1.137 263 M CB -0.744 31.756 32.600 -0.167 0.000 1.378 263 M HN 0.068 nan 8.290 nan 0.000 0.426 264 I N 0.138 120.727 120.570 0.032 0.000 2.208 264 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 264 I C 2.648 178.770 176.117 0.008 0.000 1.097 264 I CA 1.368 62.739 61.300 0.119 0.000 1.363 264 I CB -0.476 37.611 38.000 0.145 0.000 1.051 264 I HN 0.349 nan 8.210 nan 0.000 0.413 265 K N 1.213 121.588 120.400 -0.042 0.000 2.026 265 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 265 K C 2.151 178.704 176.600 -0.079 0.000 1.048 265 K CA 1.536 57.796 56.287 -0.045 0.000 0.929 265 K CB -0.086 32.387 32.500 -0.044 0.000 0.713 265 K HN 0.233 nan 8.250 nan 0.000 0.439 266 I N 0.488 120.951 120.570 -0.177 0.000 2.163 266 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 266 I C 2.025 178.090 176.117 -0.087 0.000 1.085 266 I CA 1.184 62.362 61.300 -0.203 0.000 1.347 266 I CB -0.319 37.462 38.000 -0.366 0.000 1.044 266 I HN 0.093 nan 8.210 nan 0.000 0.408 267 F N 0.975 120.831 119.950 -0.157 0.000 2.171 267 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 267 F C 2.841 178.573 175.800 -0.113 0.000 1.090 267 F CA 1.029 58.921 58.000 -0.181 0.000 1.293 267 F CB -1.468 37.384 39.000 -0.247 0.000 1.013 267 F HN -0.002 nan 8.300 nan 0.000 0.486 268 S N -0.158 115.607 115.700 0.107 0.000 2.356 268 S HA -0.170 4.300 4.470 -0.000 0.000 0.223 268 S C 1.591 176.203 174.600 0.019 0.000 1.032 268 S CA 1.459 59.688 58.200 0.047 0.000 1.005 268 S CB -0.364 62.855 63.200 0.032 0.000 0.867 268 S HN 0.307 nan 8.310 nan 0.000 0.449 269 D N 1.159 121.562 120.400 0.006 0.000 2.219 269 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 269 D C 1.897 178.195 176.300 -0.004 0.000 0.970 269 D CA 1.402 55.398 54.000 -0.007 0.000 0.851 269 D CB -0.405 40.383 40.800 -0.020 0.000 0.943 269 D HN 0.584 nan 8.370 nan 0.000 0.488 270 T N -2.414 112.144 114.554 0.007 0.000 3.163 270 T HA 0.054 4.404 4.350 -0.000 0.000 0.252 270 T C 0.486 175.184 174.700 -0.003 0.000 1.056 270 T CA -0.416 61.687 62.100 0.005 0.000 0.947 270 T CB -0.081 68.797 68.868 0.017 0.000 1.016 270 T HN -0.053 nan 8.240 nan 0.000 0.554 271 N N 1.318 120.016 118.700 -0.004 0.000 2.708 271 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 271 N C 0.675 176.159 175.510 -0.043 0.000 1.097 271 N CA 1.156 54.194 53.050 -0.019 0.000 0.710 271 N CB -1.732 36.742 38.487 -0.021 0.000 1.032 271 N HN 0.829 nan 8.380 nan 0.000 0.551 272 I N -4.503 116.032 120.570 -0.059 0.000 4.057 272 I HA 0.236 4.406 4.170 -0.000 0.000 0.334 272 I C 0.854 176.859 176.117 -0.187 0.000 1.308 272 I CA -0.312 60.903 61.300 -0.142 0.000 1.125 272 I CB 0.168 38.039 38.000 -0.216 0.000 1.034 272 I HN -0.059 nan 8.210 nan 0.000 0.401 273 M N 4.818 124.363 119.600 -0.092 0.000 2.227 273 M HA 0.411 4.891 4.480 -0.000 0.000 0.349 273 M C -2.433 173.827 176.300 -0.067 0.000 1.443 273 M CA -2.405 52.858 55.300 -0.062 0.000 1.110 273 M CB 0.025 32.657 32.600 0.053 0.000 1.773 273 M HN -0.018 nan 8.290 nan 0.000 0.463 274 P HA 0.110 nan 4.420 nan 0.000 0.276 274 P C -1.228 176.037 177.300 -0.058 0.000 1.244 274 P CA -0.384 62.675 63.100 -0.070 0.000 0.801 274 P CB 0.435 32.090 31.700 -0.075 0.000 1.006 275 E N 2.053 122.220 120.200 -0.055 0.000 2.299 275 E HA 0.182 4.532 4.350 -0.000 0.000 0.272 275 E C -0.878 175.671 176.600 -0.084 0.000 1.043 275 E CA -0.184 56.181 56.400 -0.057 0.000 0.895 275 E CB -0.011 29.663 29.700 -0.044 0.000 1.011 275 E HN 0.345 nan 8.360 nan 0.000 0.432 276 L N 5.183 126.334 121.223 -0.121 0.000 2.313 276 L HA 0.505 4.845 4.340 -0.000 0.000 0.268 276 L C -2.012 174.762 176.870 -0.160 0.000 1.010 276 L CA -2.570 52.143 54.840 -0.211 0.000 0.814 276 L CB 1.472 43.284 42.059 -0.412 0.000 1.304 276 L HN 0.558 nan 8.230 nan 0.000 0.441 277 P HA 0.022 nan 4.420 nan 0.000 0.266 277 P C -0.001 177.248 177.300 -0.085 0.000 1.195 277 P CA -0.247 62.811 63.100 -0.070 0.000 0.768 277 P CB 0.440 32.134 31.700 -0.010 0.000 0.838 278 K N 3.100 123.466 120.400 -0.057 0.000 2.074 278 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 278 K C 1.245 177.809 176.600 -0.059 0.000 1.048 278 K CA 1.510 57.765 56.287 -0.054 0.000 0.926 278 K CB -0.420 32.058 32.500 -0.037 0.000 0.713 278 K HN 0.482 nan 8.250 nan 0.000 0.444 279 E N 2.232 122.404 120.200 -0.046 0.000 2.338 279 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 279 E C 1.366 177.918 176.600 -0.079 0.000 1.007 279 E CA 0.609 56.983 56.400 -0.044 0.000 0.849 279 E CB -0.646 29.045 29.700 -0.014 0.000 0.774 279 E HN 0.438 nan 8.360 nan 0.000 0.506 280 L N -1.343 119.805 121.223 -0.125 0.000 5.704 280 L HA -0.361 3.979 4.340 -0.000 0.000 0.053 280 L C 1.147 177.825 176.870 -0.321 0.000 2.571 280 L CA 2.057 56.722 54.840 -0.292 0.000 1.641 280 L CB -1.275 40.575 42.059 -0.349 0.000 2.792 280 L HN 0.154 nan 8.230 nan 0.000 0.961 281 F N -0.268 119.669 119.950 -0.023 0.000 2.664 281 F HA 0.099 4.626 4.527 -0.000 0.000 0.303 281 F C 2.197 177.920 175.800 -0.128 0.000 1.092 281 F CA 0.555 58.489 58.000 -0.111 0.000 1.305 281 F CB -0.764 38.103 39.000 -0.222 0.000 1.054 281 F HN 0.480 nan 8.300 nan 0.000 0.565 282 T N -2.057 112.505 114.554 0.014 0.000 2.778 282 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 282 T C 1.393 176.095 174.700 0.004 0.000 1.050 282 T CA 1.836 63.928 62.100 -0.013 0.000 1.137 282 T CB -0.242 68.605 68.868 -0.035 0.000 0.860 282 T HN 0.428 nan 8.240 nan 0.000 0.468 283 E N 0.389 120.599 120.200 0.017 0.000 2.476 283 E HA 0.197 4.547 4.350 -0.000 0.000 0.199 283 E C 1.942 178.550 176.600 0.013 0.000 1.021 283 E CA 0.383 56.792 56.400 0.015 0.000 0.907 283 E CB 0.852 30.561 29.700 0.015 0.000 0.974 283 E HN 0.615 nan 8.360 nan 0.000 0.489 284 V N -1.885 118.036 119.914 0.012 0.000 3.604 284 V HA 0.241 4.361 4.120 -0.000 0.000 0.277 284 V C 0.508 176.463 176.094 -0.232 0.000 1.399 284 V CA -0.556 61.728 62.300 -0.027 0.000 1.034 284 V CB -0.547 31.324 31.823 0.081 0.000 0.824 284 V HN 0.050 nan 8.190 nan 0.000 0.439 285 F N 3.182 122.833 119.950 -0.498 0.000 2.623 285 F HA 0.310 4.837 4.527 -0.000 0.000 0.386 285 F C 0.305 175.838 175.800 -0.444 0.000 1.068 285 F CA 0.764 58.240 58.000 -0.873 0.000 1.265 285 F CB 0.287 38.936 39.000 -0.586 0.000 1.026 285 F HN 0.207 nan 8.300 nan 0.000 0.568 286 E N 4.148 123.517 120.200 -1.385 0.000 2.275 286 E HA 0.173 4.523 4.350 -0.000 0.000 0.270 286 E C -0.668 175.331 176.600 -1.001 0.000 0.882 286 E CA -0.741 55.166 56.400 -0.822 0.000 0.758 286 E CB 1.826 31.341 29.700 -0.309 0.000 1.195 286 E HN 0.520 nan 8.360 nan 0.000 0.419 287 T N 1.856 116.028 114.554 -0.637 0.000 2.870 287 T HA 0.179 4.529 4.350 -0.000 0.000 0.300 287 T C 0.520 175.139 174.700 -0.136 0.000 0.989 287 T CA 0.109 62.054 62.100 -0.259 0.000 1.139 287 T CB 0.531 69.387 68.868 -0.021 0.000 0.920 287 T HN 0.195 nan 8.240 nan 0.000 0.537 288 S N 1.827 117.489 115.700 -0.062 0.000 2.617 288 S HA 0.127 4.596 4.470 -0.000 0.000 0.269 288 S C 1.114 175.692 174.600 -0.036 0.000 1.292 288 S CA -0.877 57.272 58.200 -0.085 0.000 1.010 288 S CB 0.770 63.892 63.200 -0.130 0.000 0.944 288 S HN 0.664 nan 8.310 nan 0.000 0.536 289 D N 0.200 120.579 120.400 -0.035 0.000 2.234 289 D HA 0.133 4.773 4.640 -0.000 0.000 0.205 289 D C 0.232 176.683 176.300 0.252 0.000 0.962 289 D CA 1.043 55.120 54.000 0.129 0.000 0.855 289 D CB 0.114 41.054 40.800 0.234 0.000 0.951 289 D HN 0.518 nan 8.370 nan 0.000 0.500 290 F N -1.106 118.912 119.950 0.114 0.000 2.745 290 F HA 0.539 5.066 4.527 -0.000 0.000 0.316 290 F C -1.807 174.058 175.800 0.108 0.000 1.155 290 F CA -1.650 56.442 58.000 0.153 0.000 0.937 290 F CB 1.101 40.284 39.000 0.305 0.000 1.361 290 F HN -0.307 nan 8.300 nan 0.000 0.472 291 L N 1.911 123.312 121.223 0.297 0.000 2.333 291 L HA 0.894 5.234 4.340 -0.000 0.000 0.280 291 L C -0.299 176.789 176.870 0.364 0.000 1.004 291 L CA -0.363 54.560 54.840 0.138 0.000 0.820 291 L CB 1.602 43.689 42.059 0.047 0.000 1.247 291 L HN 0.979 nan 8.230 nan 0.000 0.416 292 G N 5.810 114.776 108.800 0.277 0.000 2.332 292 G HA2 0.596 4.556 3.960 -0.000 0.000 0.310 292 G HA3 0.596 4.556 3.960 -0.000 0.000 0.310 292 G C -0.816 174.137 174.900 0.088 0.000 1.123 292 G CA -0.405 44.849 45.100 0.257 0.000 0.873 292 G HN 0.608 nan 8.290 nan 0.000 0.460 293 I N 2.036 122.648 120.570 0.069 0.000 2.406 293 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 293 I C -0.864 175.244 176.117 -0.016 0.000 0.999 293 I CA -0.999 60.306 61.300 0.009 0.000 1.124 293 I CB 2.147 40.149 38.000 0.002 0.000 1.289 293 I HN 0.241 nan 8.210 nan 0.000 0.441 294 N N 5.885 124.565 118.700 -0.033 0.000 2.511 294 N HA 0.290 5.030 4.740 -0.000 0.000 0.249 294 N C -1.405 174.060 175.510 -0.076 0.000 0.971 294 N CA -0.415 52.592 53.050 -0.072 0.000 0.938 294 N CB 1.034 39.510 38.487 -0.018 0.000 1.131 294 N HN 0.438 nan 8.380 nan 0.000 0.505 295 Y N 1.997 122.110 120.300 -0.311 0.000 2.376 295 Y HA 0.376 4.926 4.550 -0.000 0.000 0.340 295 Y C -0.585 175.093 175.900 -0.370 0.000 0.965 295 Y CA -0.508 57.468 58.100 -0.207 0.000 1.078 295 Y CB 0.853 39.260 38.460 -0.087 0.000 1.193 295 Y HN 0.524 nan 8.280 nan 0.000 0.452 296 Y N 1.897 121.750 120.300 -0.745 0.000 2.572 296 Y HA 0.316 4.866 4.550 -0.000 0.000 0.274 296 Y C 0.807 176.431 175.900 -0.460 0.000 1.135 296 Y CA 0.408 58.287 58.100 -0.368 0.000 1.230 296 Y CB 1.280 39.660 38.460 -0.133 0.000 1.293 296 Y HN 0.606 nan 8.280 nan 0.000 0.501 297 T N -0.151 113.989 114.554 -0.691 0.000 2.718 297 T HA 0.474 4.824 4.350 -0.000 0.000 0.306 297 T C -1.586 173.081 174.700 -0.055 0.000 1.485 297 T CA -0.949 61.050 62.100 -0.168 0.000 0.997 297 T CB 1.242 70.114 68.868 0.006 0.000 1.504 297 T HN 0.223 nan 8.240 nan 0.000 0.497 298 R N 0.995 121.600 120.500 0.175 0.000 2.705 298 R HA 0.846 5.186 4.340 -0.000 0.000 0.246 298 R C -0.957 175.393 176.300 0.084 0.000 1.142 298 R CA -0.944 55.286 56.100 0.216 0.000 1.114 298 R CB 0.793 31.235 30.300 0.236 0.000 1.256 298 R HN 0.359 nan 8.270 nan 0.000 0.536 299 Q N 0.932 120.808 119.800 0.126 0.000 2.337 299 Q HA 0.329 4.669 4.340 -0.000 0.000 0.270 299 Q C -1.022 175.061 176.000 0.138 0.000 1.043 299 Q CA -0.902 54.954 55.803 0.089 0.000 0.794 299 Q CB 2.449 31.226 28.738 0.065 0.000 1.281 299 Q HN 0.621 nan 8.270 nan 0.000 0.446 300 V N -0.236 119.732 119.914 0.089 0.000 2.435 300 V HA 0.851 4.971 4.120 -0.000 0.000 0.290 300 V C -0.351 175.797 176.094 0.090 0.000 1.030 300 V CA -0.611 61.748 62.300 0.098 0.000 0.881 300 V CB 1.708 33.550 31.823 0.032 0.000 0.983 300 V HN 0.411 nan 8.190 nan 0.000 0.445 301 V N 5.447 125.419 119.914 0.097 0.000 2.656 301 V HA 0.630 4.750 4.120 -0.000 0.000 0.307 301 V C -0.090 176.048 176.094 0.073 0.000 1.051 301 V CA -0.721 61.630 62.300 0.085 0.000 0.893 301 V CB 1.877 33.751 31.823 0.085 0.000 0.999 301 V HN 1.179 nan 8.190 nan 0.000 0.426 302 K N 2.153 122.592 120.400 0.066 0.000 2.281 302 K HA 0.565 4.884 4.320 -0.000 0.000 0.242 302 K C -0.422 176.208 176.600 0.049 0.000 0.971 302 K CA -0.878 55.442 56.287 0.055 0.000 0.834 302 K CB 1.729 34.259 32.500 0.050 0.000 1.181 302 K HN 0.443 nan 8.250 nan 0.000 0.435 303 N N 1.694 120.417 118.700 0.040 0.000 2.492 303 N HA 0.016 4.756 4.740 -0.000 0.000 0.260 303 N C -1.158 174.372 175.510 0.032 0.000 1.215 303 N CA 0.278 53.347 53.050 0.031 0.000 0.923 303 N CB 0.355 38.856 38.487 0.023 0.000 1.092 303 N HN 0.742 nan 8.380 nan 0.000 0.448 304 N N 0.952 119.669 118.700 0.030 0.000 2.664 304 N HA 0.009 4.749 4.740 -0.000 0.000 0.268 304 N C 0.314 175.838 175.510 0.024 0.000 1.222 304 N CA -0.327 52.742 53.050 0.032 0.000 0.805 304 N CB 0.500 39.014 38.487 0.045 0.000 1.399 304 N HN 0.444 nan 8.380 nan 0.000 0.547 305 S N 1.647 117.357 115.700 0.016 0.000 2.465 305 S HA -0.079 4.391 4.470 -0.000 0.000 0.241 305 S C 0.884 175.492 174.600 0.012 0.000 1.000 305 S CA 0.927 59.132 58.200 0.008 0.000 0.964 305 S CB -0.034 63.169 63.200 0.005 0.000 0.763 305 S HN 0.632 nan 8.310 nan 0.000 0.512 306 E N 0.838 121.051 120.200 0.023 0.000 2.474 306 E HA 0.361 4.711 4.350 -0.000 0.000 0.194 306 E C 0.733 177.361 176.600 0.047 0.000 1.041 306 E CA 0.167 56.585 56.400 0.029 0.000 0.874 306 E CB 0.378 30.094 29.700 0.028 0.000 0.914 306 E HN 0.699 nan 8.360 nan 0.000 0.498 307 A N 1.050 123.903 122.820 0.055 0.000 2.264 307 A HA 0.306 4.626 4.320 -0.000 0.000 0.304 307 A C -0.348 177.307 177.584 0.118 0.000 1.100 307 A CA -0.563 51.532 52.037 0.096 0.000 0.839 307 A CB 0.183 19.242 19.000 0.099 0.000 1.121 307 A HN 0.192 nan 8.150 nan 0.000 0.496 308 F N 2.402 122.365 119.950 0.023 0.000 2.623 308 F HA 0.163 4.690 4.527 -0.000 0.000 0.383 308 F C 1.420 177.231 175.800 0.018 0.000 1.077 308 F CA 0.562 58.569 58.000 0.010 0.000 1.268 308 F CB -0.335 38.679 39.000 0.023 0.000 1.053 308 F HN 0.782 nan 8.300 nan 0.000 0.571 309 I N 3.352 123.534 120.570 -0.646 0.000 6.220 309 I HA -0.321 3.849 4.170 -0.000 0.000 0.127 309 I C 0.802 176.788 176.117 -0.218 0.000 1.787 309 I CA 0.782 61.767 61.300 -0.526 0.000 2.227 309 I CB -2.199 35.352 38.000 -0.749 0.000 3.387 309 I HN 1.360 nan 8.210 nan 0.000 0.224 310 G N 0.286 109.020 108.800 -0.111 0.000 2.258 310 G HA2 0.044 4.004 3.960 -0.000 0.000 0.274 310 G HA3 0.044 4.004 3.960 -0.000 0.000 0.274 310 G C 0.200 175.096 174.900 -0.006 0.000 1.021 310 G CA 0.439 45.517 45.100 -0.038 0.000 0.798 310 G HN 2.193 nan 8.290 nan 0.000 0.507 311 A N -0.686 122.143 122.820 0.014 0.000 2.386 311 A HA 0.866 5.186 4.320 -0.000 0.000 0.311 311 A C -0.286 177.356 177.584 0.097 0.000 1.068 311 A CA -0.032 52.036 52.037 0.051 0.000 0.743 311 A CB 1.660 20.689 19.000 0.049 0.000 1.258 311 A HN 0.645 nan 8.150 nan 0.000 0.429 312 E N 1.618 121.873 120.200 0.092 0.000 2.263 312 E HA 0.498 4.848 4.350 -0.000 0.000 0.268 312 E C -1.009 175.650 176.600 0.098 0.000 0.884 312 E CA -0.420 56.042 56.400 0.102 0.000 0.766 312 E CB 1.649 31.399 29.700 0.083 0.000 1.196 312 E HN 0.555 nan 8.360 nan 0.000 0.416 313 S N 1.957 117.724 115.700 0.111 0.000 2.549 313 S HA 0.214 4.684 4.470 -0.000 0.000 0.279 313 S C -0.312 174.339 174.600 0.086 0.000 1.321 313 S CA -0.552 57.709 58.200 0.101 0.000 1.054 313 S CB 1.077 64.345 63.200 0.113 0.000 0.899 313 S HN 0.354 nan 8.310 nan 0.000 0.497 314 V N 2.858 122.817 119.914 0.074 0.000 2.394 314 V HA 0.526 4.646 4.120 -0.000 0.000 0.282 314 V C 0.446 176.578 176.094 0.064 0.000 1.031 314 V CA -0.993 61.346 62.300 0.064 0.000 0.881 314 V CB 1.165 33.021 31.823 0.054 0.000 0.982 314 V HN 0.984 nan 8.190 nan 0.000 0.451 315 A N 7.291 130.151 122.820 0.067 0.000 2.451 315 A HA 0.569 4.889 4.320 -0.000 0.000 0.266 315 A C 0.090 177.711 177.584 0.062 0.000 1.119 315 A CA -0.167 51.913 52.037 0.072 0.000 0.786 315 A CB -0.076 18.968 19.000 0.073 0.000 1.061 315 A HN 0.697 nan 8.150 nan 0.000 0.503 316 M N 1.736 121.374 119.600 0.063 0.000 2.409 316 M HA 0.212 4.692 4.480 -0.000 0.000 0.329 316 M C -0.261 176.079 176.300 0.065 0.000 1.180 316 M CA -0.749 54.582 55.300 0.051 0.000 1.053 316 M CB 1.159 33.776 32.600 0.029 0.000 1.586 316 M HN 0.735 nan 8.290 nan 0.000 0.461 317 D N 2.974 123.410 120.400 0.059 0.000 2.494 317 D HA 0.294 4.934 4.640 -0.000 0.000 0.217 317 D C -1.136 175.210 176.300 0.077 0.000 1.153 317 D CA 0.229 54.267 54.000 0.064 0.000 0.954 317 D CB 0.001 40.833 40.800 0.053 0.000 1.034 317 D HN 0.396 nan 8.370 nan 0.000 0.518 318 N N 2.526 121.284 118.700 0.097 0.000 2.859 318 N HA 0.302 5.042 4.740 -0.000 0.000 0.250 318 N C -2.728 172.867 175.510 0.141 0.000 1.341 318 N CA -0.987 52.136 53.050 0.121 0.000 0.881 318 N CB 1.448 40.022 38.487 0.145 0.000 1.516 318 N HN 0.088 nan 8.380 nan 0.000 0.503 319 P HA 0.106 nan 4.420 nan 0.000 0.266 319 P C -0.555 176.881 177.300 0.227 0.000 1.195 319 P CA 0.434 63.642 63.100 0.181 0.000 0.768 319 P CB 0.473 32.285 31.700 0.187 0.000 0.838 320 K N -0.471 120.061 120.400 0.220 0.000 2.509 320 K HA 0.647 4.967 4.320 -0.000 0.000 0.266 320 K C -0.404 176.293 176.600 0.160 0.000 0.987 320 K CA -0.888 55.526 56.287 0.211 0.000 0.868 320 K CB 1.251 33.851 32.500 0.166 0.000 1.421 320 K HN 0.407 nan 8.250 nan 0.000 0.444 321 T N -1.470 113.086 114.554 0.004 0.000 2.771 321 T HA 0.150 4.500 4.350 -0.000 0.000 0.290 321 T C 0.809 175.305 174.700 -0.340 0.000 1.005 321 T CA -0.428 61.444 62.100 -0.381 0.000 0.944 321 T CB 0.609 69.066 68.868 -0.684 0.000 1.147 321 T HN 0.587 nan 8.240 nan 0.000 0.534 322 E N 0.124 120.021 120.200 -0.506 0.000 2.418 322 E HA -0.006 4.344 4.350 -0.000 0.000 0.197 322 E C 1.773 178.134 176.600 -0.398 0.000 1.026 322 E CA 0.490 56.691 56.400 -0.332 0.000 0.862 322 E CB -0.268 29.268 29.700 -0.273 0.000 0.799 322 E HN 0.551 nan 8.360 nan 0.000 0.518 323 M N -0.861 118.360 119.600 -0.632 0.000 2.562 323 M HA 0.105 4.585 4.480 -0.000 0.000 0.257 323 M C 1.287 177.267 176.300 -0.534 0.000 1.099 323 M CA 0.919 55.733 55.300 -0.809 0.000 1.099 323 M CB -0.435 31.066 32.600 -1.832 0.000 1.427 323 M HN 0.250 nan 8.290 nan 0.000 0.489 324 G N -0.592 108.041 108.800 -0.279 0.000 2.157 324 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.248 324 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.248 324 G C -0.517 174.491 174.900 0.180 0.000 0.979 324 G CA -0.328 44.759 45.100 -0.022 0.000 0.650 324 G HN 0.388 nan 8.290 nan 0.000 0.529 325 W N 1.760 123.075 121.300 0.024 0.000 2.311 325 W HA 0.601 5.261 4.660 -0.000 0.000 0.310 325 W C 0.682 177.272 176.519 0.120 0.000 1.274 325 W CA -1.877 55.509 57.345 0.068 0.000 1.215 325 W CB 0.262 29.763 29.460 0.069 0.000 1.227 325 W HN 0.330 nan 8.180 nan 0.000 0.523 326 E N 2.545 122.959 120.200 0.357 0.000 2.414 326 E HA 0.052 4.402 4.350 -0.000 0.000 0.263 326 E C -0.373 176.477 176.600 0.418 0.000 1.000 326 E CA -0.117 56.468 56.400 0.308 0.000 0.914 326 E CB 0.514 30.341 29.700 0.212 0.000 0.948 326 E HN 0.325 nan 8.360 nan 0.000 0.444 327 I N 5.387 126.220 120.570 0.438 0.000 2.363 327 I HA 0.027 4.197 4.170 -0.000 0.000 0.292 327 I C -0.650 175.764 176.117 0.494 0.000 1.075 327 I CA 0.032 61.659 61.300 0.545 0.000 1.333 327 I CB 0.181 38.500 38.000 0.532 0.000 1.415 327 I HN 0.528 nan 8.210 nan 0.000 0.502 328 Y N 9.539 130.049 120.300 0.350 0.000 2.513 328 Y HA 0.305 4.855 4.550 -0.000 0.000 0.341 328 Y C -1.926 174.065 175.900 0.153 0.000 1.075 328 Y CA -1.941 56.290 58.100 0.218 0.000 1.190 328 Y CB 0.874 39.462 38.460 0.213 0.000 1.111 328 Y HN 0.411 nan 8.280 nan 0.000 0.644 329 P HA -0.234 nan 4.420 nan 0.000 0.219 329 P C 1.242 178.291 177.300 -0.417 0.000 1.146 329 P CA 1.253 63.910 63.100 -0.737 0.000 0.808 329 P CB 0.548 31.803 31.700 -0.741 0.000 0.779 330 Q N 0.799 120.280 119.800 -0.532 0.000 2.170 330 Q HA -0.069 4.271 4.340 -0.000 0.000 0.203 330 Q C 2.312 178.307 176.000 -0.007 0.000 0.976 330 Q CA 2.077 57.676 55.803 -0.340 0.000 0.858 330 Q CB -1.529 26.890 28.738 -0.531 0.000 0.907 330 Q HN 0.228 nan 8.270 nan 0.000 0.433 331 G N 0.464 109.368 108.800 0.172 0.000 2.442 331 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 331 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 331 G C 1.297 176.100 174.900 -0.161 0.000 1.141 331 G CA 0.957 46.313 45.100 0.427 0.000 0.763 331 G HN 0.427 nan 8.290 nan 0.000 0.554 332 L N -0.763 120.135 121.223 -0.541 0.000 2.072 332 L HA 0.104 4.444 4.340 -0.000 0.000 0.205 332 L C 2.483 179.202 176.870 -0.252 0.000 1.079 332 L CA 1.582 55.987 54.840 -0.726 0.000 0.752 332 L CB -0.728 40.994 42.059 -0.560 0.000 0.906 332 L HN 0.335 nan 8.230 nan 0.000 0.436 333 Y N 0.402 120.587 120.300 -0.193 0.000 2.128 333 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 333 Y C 2.208 178.079 175.900 -0.049 0.000 1.154 333 Y CA 2.169 60.213 58.100 -0.094 0.000 1.149 333 Y CB -0.264 38.153 38.460 -0.072 0.000 0.976 333 Y HN 0.305 nan 8.280 nan 0.000 0.505 334 D N 0.169 120.619 120.400 0.083 0.000 2.123 334 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 334 D C 2.124 178.384 176.300 -0.066 0.000 0.992 334 D CA 1.455 55.486 54.000 0.052 0.000 0.833 334 D CB -0.583 40.347 40.800 0.217 0.000 0.954 334 D HN 0.408 nan 8.370 nan 0.000 0.455 335 L N 0.494 121.664 121.223 -0.088 0.000 2.017 335 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 335 L C 2.156 178.968 176.870 -0.096 0.000 1.073 335 L CA 1.419 56.208 54.840 -0.086 0.000 0.745 335 L CB -0.615 41.373 42.059 -0.117 0.000 0.894 335 L HN 0.012 nan 8.230 nan 0.000 0.432 336 L N -0.757 120.372 121.223 -0.157 0.000 2.017 336 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 336 L C 2.565 179.363 176.870 -0.120 0.000 1.073 336 L CA 1.963 56.724 54.840 -0.131 0.000 0.745 336 L CB -1.273 40.692 42.059 -0.157 0.000 0.894 336 L HN 0.521 nan 8.230 nan 0.000 0.432 337 T N -2.659 111.748 114.554 -0.246 0.000 2.821 337 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 337 T C 2.077 176.749 174.700 -0.046 0.000 1.046 337 T CA 0.729 62.720 62.100 -0.181 0.000 1.139 337 T CB -0.325 68.324 68.868 -0.366 0.000 0.871 337 T HN 0.187 nan 8.240 nan 0.000 0.454 338 R N 1.479 121.952 120.500 -0.046 0.000 2.081 338 R HA 0.028 4.368 4.340 -0.000 0.000 0.235 338 R C 2.357 178.702 176.300 0.076 0.000 1.131 338 R CA 1.370 57.474 56.100 0.006 0.000 0.960 338 R CB -0.764 29.541 30.300 0.007 0.000 0.856 338 R HN 0.562 nan 8.270 nan 0.000 0.436 339 I N -0.183 120.456 120.570 0.114 0.000 2.226 339 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 339 I C 2.730 179.000 176.117 0.254 0.000 1.100 339 I CA 1.462 62.904 61.300 0.237 0.000 1.374 339 I CB -0.629 37.452 38.000 0.135 0.000 1.057 339 I HN 0.360 nan 8.210 nan 0.000 0.413 340 H N 1.444 120.548 119.070 0.057 0.000 2.387 340 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 340 H C 2.494 177.832 175.328 0.016 0.000 1.090 340 H CA 1.492 57.563 56.048 0.037 0.000 1.332 340 H CB 0.169 29.928 29.762 -0.004 0.000 1.386 340 H HN 0.205 nan 8.280 nan 0.000 0.516 341 R N 0.275 120.734 120.500 -0.069 0.000 2.073 341 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 341 R C 1.265 177.462 176.300 -0.172 0.000 1.134 341 R CA 2.109 58.124 56.100 -0.141 0.000 0.952 341 R CB 0.063 30.317 30.300 -0.076 0.000 0.850 341 R HN 0.348 nan 8.270 nan 0.000 0.433 342 D N -1.290 119.003 120.400 -0.180 0.000 2.271 342 D HA -0.048 4.592 4.640 -0.000 0.000 0.206 342 D C 0.506 176.408 176.300 -0.663 0.000 0.967 342 D CA 1.008 54.734 54.000 -0.457 0.000 0.867 342 D CB 0.245 40.658 40.800 -0.645 0.000 0.960 342 D HN 0.357 nan 8.370 nan 0.000 0.509 343 Y N -0.379 119.909 120.300 -0.021 0.000 2.588 343 Y HA 0.418 4.968 4.550 -0.000 0.000 0.247 343 Y C 1.488 177.394 175.900 0.010 0.000 1.157 343 Y CA -0.114 57.987 58.100 0.001 0.000 1.215 343 Y CB 0.856 39.333 38.460 0.028 0.000 1.245 343 Y HN -0.041 nan 8.280 nan 0.000 0.534 344 G N 1.488 110.318 108.800 0.050 0.000 2.553 344 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.242 344 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.242 344 G C 0.289 175.295 174.900 0.176 0.000 1.277 344 G CA 0.210 45.324 45.100 0.024 0.000 0.910 344 G HN 0.305 nan 8.290 nan 0.000 0.576 345 N N 0.269 119.074 118.700 0.175 0.000 2.362 345 N HA 0.192 4.932 4.740 -0.000 0.000 0.204 345 N C 0.987 176.598 175.510 0.168 0.000 1.166 345 N CA 0.260 53.446 53.050 0.228 0.000 0.831 345 N CB -0.279 38.311 38.487 0.172 0.000 1.008 345 N HN 0.653 nan 8.380 nan 0.000 0.472 346 I N 0.761 121.431 120.570 0.166 0.000 2.683 346 I HA -0.083 4.087 4.170 -0.000 0.000 0.286 346 I C -0.343 175.852 176.117 0.131 0.000 1.175 346 I CA -0.322 61.065 61.300 0.144 0.000 1.429 346 I CB 0.367 38.451 38.000 0.139 0.000 1.371 346 I HN 0.046 nan 8.210 nan 0.000 0.569 347 D N 7.961 128.442 120.400 0.136 0.000 2.525 347 D HA 0.148 4.788 4.640 -0.000 0.000 0.235 347 D C -0.412 175.960 176.300 0.120 0.000 1.137 347 D CA 0.671 54.730 54.000 0.097 0.000 0.868 347 D CB 0.519 41.412 40.800 0.154 0.000 1.180 347 D HN 0.338 nan 8.370 nan 0.000 0.465 348 L N 2.327 123.534 121.223 -0.027 0.000 2.346 348 L HA 0.450 4.789 4.340 -0.000 0.000 0.274 348 L C -0.745 175.994 176.870 -0.218 0.000 1.007 348 L CA -0.978 53.865 54.840 0.005 0.000 0.818 348 L CB 1.069 43.129 42.059 0.002 0.000 1.284 348 L HN 0.285 nan 8.230 nan 0.000 0.424 349 Y N 2.110 122.446 120.300 0.061 0.000 2.391 349 Y HA 0.439 4.989 4.550 -0.000 0.000 0.341 349 Y C 0.072 175.981 175.900 0.015 0.000 0.965 349 Y CA -0.568 57.533 58.100 0.002 0.000 1.067 349 Y CB 2.012 40.433 38.460 -0.064 0.000 1.199 349 Y HN 0.372 nan 8.280 nan 0.000 0.450 350 I N 3.525 124.149 120.570 0.089 0.000 2.389 350 I HA -0.001 4.169 4.170 -0.000 0.000 0.295 350 I C 1.005 177.205 176.117 0.138 0.000 1.117 350 I CA 0.286 61.558 61.300 -0.047 0.000 1.317 350 I CB 0.548 38.259 38.000 -0.482 0.000 1.431 350 I HN 0.808 nan 8.210 nan 0.000 0.521 351 T N 1.504 116.127 114.554 0.116 0.000 3.081 351 T HA 0.188 4.538 4.350 -0.000 0.000 0.255 351 T C 0.495 175.279 174.700 0.139 0.000 1.113 351 T CA 0.246 62.401 62.100 0.092 0.000 1.082 351 T CB 0.019 68.868 68.868 -0.032 0.000 0.939 351 T HN 0.567 nan 8.240 nan 0.000 0.506 352 E N 0.810 121.061 120.200 0.086 0.000 2.347 352 E HA 0.426 4.776 4.350 -0.000 0.000 0.285 352 E C -1.502 175.027 176.600 -0.119 0.000 0.925 352 E CA -0.759 55.713 56.400 0.119 0.000 0.779 352 E CB 1.770 31.528 29.700 0.097 0.000 1.233 352 E HN 0.238 nan 8.360 nan 0.000 0.414 353 N N 1.755 120.458 118.700 0.005 0.000 2.431 353 N HA 0.599 5.339 4.740 -0.000 0.000 0.275 353 N C -1.221 174.455 175.510 0.277 0.000 1.091 353 N CA -0.171 52.816 53.050 -0.105 0.000 0.922 353 N CB 2.271 40.749 38.487 -0.016 0.000 1.666 353 N HN 0.661 nan 8.380 nan 0.000 0.484 354 G N 0.645 109.672 108.800 0.378 0.000 2.340 354 G HA2 0.711 4.671 3.960 -0.000 0.000 0.299 354 G HA3 0.711 4.671 3.960 -0.000 0.000 0.299 354 G C -2.135 172.935 174.900 0.282 0.000 1.291 354 G CA 0.001 45.389 45.100 0.480 0.000 0.841 354 G HN 0.775 nan 8.290 nan 0.000 0.500 355 A N -1.435 121.444 122.820 0.098 0.000 2.574 355 A HA 0.972 5.291 4.320 -0.000 0.000 0.297 355 A C -0.294 176.815 177.584 -0.791 0.000 1.062 355 A CA 0.303 52.068 52.037 -0.452 0.000 0.686 355 A CB 1.338 19.751 19.000 -0.978 0.000 1.285 355 A HN 2.427 nan 8.150 nan 0.000 0.403 356 A N 1.130 123.107 122.820 -1.407 0.000 2.289 356 A HA 0.822 5.142 4.320 -0.000 0.000 0.298 356 A C -1.008 175.942 177.584 -1.056 0.000 1.208 356 A CA -0.031 51.217 52.037 -1.315 0.000 0.845 356 A CB -0.222 17.895 19.000 -1.471 0.000 1.125 356 A HN 0.828 nan 8.150 nan 0.000 0.517 357 F N 0.475 120.246 119.950 -0.298 0.000 2.613 357 F HA 0.363 4.890 4.527 -0.000 0.000 0.314 357 F C 0.349 176.090 175.800 -0.099 0.000 1.075 357 F CA -1.021 56.882 58.000 -0.162 0.000 0.945 357 F CB 1.745 40.682 39.000 -0.104 0.000 1.310 357 F HN 0.540 nan 8.300 nan 0.000 0.467 358 N N 2.265 121.065 118.700 0.167 0.000 2.671 358 N HA 0.060 4.800 4.740 -0.000 0.000 0.274 358 N C -1.281 174.287 175.510 0.097 0.000 1.188 358 N CA 0.053 53.160 53.050 0.096 0.000 1.065 358 N CB -0.553 37.977 38.487 0.072 0.000 1.415 358 N HN 0.402 nan 8.380 nan 0.000 0.511 359 D N 2.394 122.865 120.400 0.117 0.000 2.193 359 D HA 0.405 5.045 4.640 -0.000 0.000 0.249 359 D C 0.588 176.950 176.300 0.104 0.000 1.034 359 D CA -0.077 53.986 54.000 0.106 0.000 0.902 359 D CB 1.396 42.289 40.800 0.155 0.000 1.182 359 D HN 0.523 nan 8.370 nan 0.000 0.436 360 M N -1.794 117.784 119.600 -0.036 0.000 2.603 360 M HA 0.410 4.890 4.480 -0.000 0.000 0.275 360 M C -1.511 174.628 176.300 -0.268 0.000 1.226 360 M CA -1.119 54.088 55.300 -0.156 0.000 0.870 360 M CB 1.520 34.099 32.600 -0.036 0.000 1.716 360 M HN -0.120 nan 8.290 nan 0.000 0.482 361 V N 3.556 123.258 119.914 -0.352 0.000 2.555 361 V HA 0.222 4.342 4.120 -0.000 0.000 0.286 361 V C 0.169 176.189 176.094 -0.122 0.000 1.044 361 V CA -0.399 61.754 62.300 -0.246 0.000 1.026 361 V CB 0.619 32.298 31.823 -0.240 0.000 0.981 361 V HN 0.997 nan 8.190 nan 0.000 0.480 362 N N 5.592 124.241 118.700 -0.086 0.000 2.476 362 N HA 0.217 4.957 4.740 -0.000 0.000 0.287 362 N C 1.178 176.663 175.510 -0.041 0.000 1.262 362 N CA -0.671 52.347 53.050 -0.053 0.000 0.980 362 N CB 0.312 38.775 38.487 -0.040 0.000 1.163 362 N HN 0.555 nan 8.380 nan 0.000 0.592 363 R N -1.436 119.046 120.500 -0.030 0.000 2.200 363 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 363 R C -0.570 175.716 176.300 -0.023 0.000 1.127 363 R CA 1.474 57.560 56.100 -0.024 0.000 0.989 363 R CB -0.470 29.819 30.300 -0.019 0.000 0.869 363 R HN 0.454 nan 8.270 nan 0.000 0.459 364 D N 0.052 120.437 120.400 -0.024 0.000 2.342 364 D HA 0.146 4.786 4.640 -0.000 0.000 0.221 364 D C 0.792 177.079 176.300 -0.021 0.000 1.101 364 D CA 0.762 54.749 54.000 -0.021 0.000 0.837 364 D CB 0.803 41.591 40.800 -0.019 0.000 0.938 364 D HN 0.519 nan 8.370 nan 0.000 0.508 365 G N 1.128 109.911 108.800 -0.028 0.000 2.148 365 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.254 365 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.254 365 G C 0.292 175.177 174.900 -0.025 0.000 0.981 365 G CA 0.209 45.291 45.100 -0.029 0.000 0.670 365 G HN 0.342 nan 8.290 nan 0.000 0.528 366 K N -0.747 119.638 120.400 -0.025 0.000 2.166 366 K HA 0.712 5.032 4.320 -0.000 0.000 0.245 366 K C -0.347 176.231 176.600 -0.037 0.000 0.967 366 K CA -0.939 55.346 56.287 -0.003 0.000 0.863 366 K CB 2.690 35.198 32.500 0.014 0.000 1.107 366 K HN 0.025 nan 8.250 nan 0.000 0.436 367 V N 2.755 122.661 119.914 -0.012 0.000 2.305 367 V HA 0.104 4.224 4.120 -0.000 0.000 0.275 367 V C -0.590 175.511 176.094 0.012 0.000 1.020 367 V CA -0.664 61.610 62.300 -0.043 0.000 0.811 367 V CB 0.984 32.766 31.823 -0.068 0.000 1.031 367 V HN 0.657 nan 8.190 nan 0.000 0.439 368 E N 4.038 124.237 120.200 -0.002 0.000 1.932 368 E HA 0.134 4.484 4.350 -0.000 0.000 0.259 368 E C -0.195 176.396 176.600 -0.015 0.000 1.099 368 E CA -0.241 56.164 56.400 0.007 0.000 0.970 368 E CB 0.531 30.228 29.700 -0.005 0.000 1.143 368 E HN 0.780 nan 8.360 nan 0.000 0.441 369 D N 1.621 122.019 120.400 -0.003 0.000 2.741 369 D HA -0.015 4.625 4.640 -0.000 0.000 0.233 369 D C 0.864 177.109 176.300 -0.091 0.000 1.160 369 D CA -0.362 53.614 54.000 -0.041 0.000 1.003 369 D CB 0.712 41.522 40.800 0.017 0.000 1.064 369 D HN 0.087 nan 8.370 nan 0.000 0.503 370 E N 1.670 121.800 120.200 -0.117 0.000 2.110 370 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 370 E C 1.121 177.596 176.600 -0.209 0.000 0.988 370 E CA 1.182 57.503 56.400 -0.132 0.000 0.804 370 E CB -0.075 29.560 29.700 -0.108 0.000 0.745 370 E HN 0.215 nan 8.360 nan 0.000 0.458 371 N N 0.347 118.821 118.700 -0.377 0.000 2.104 371 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 371 N C 1.791 177.030 175.510 -0.452 0.000 1.024 371 N CA 1.458 54.122 53.050 -0.643 0.000 0.853 371 N CB -0.395 37.226 38.487 -1.444 0.000 1.008 371 N HN 0.243 nan 8.380 nan 0.000 0.424 372 R N 0.706 121.028 120.500 -0.297 0.000 2.090 372 R HA 0.046 4.386 4.340 -0.000 0.000 0.228 372 R C 2.281 178.642 176.300 0.102 0.000 1.110 372 R CA 0.556 56.741 56.100 0.142 0.000 0.973 372 R CB -0.354 30.071 30.300 0.209 0.000 0.869 372 R HN 0.192 nan 8.270 nan 0.000 0.440 373 L N 0.739 121.928 121.223 -0.057 0.000 2.012 373 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 373 L C 1.760 178.465 176.870 -0.274 0.000 1.073 373 L CA 2.253 56.946 54.840 -0.246 0.000 0.748 373 L CB -0.360 41.547 42.059 -0.254 0.000 0.891 373 L HN 0.265 nan 8.230 nan 0.000 0.431 374 D N -1.740 118.592 120.400 -0.113 0.000 2.117 374 D HA -0.292 4.348 4.640 -0.000 0.000 0.198 374 D C 2.007 178.408 176.300 0.168 0.000 0.982 374 D CA 1.206 55.193 54.000 -0.022 0.000 0.828 374 D CB -0.185 40.600 40.800 -0.026 0.000 0.967 374 D HN 0.450 nan 8.370 nan 0.000 0.464 375 Y N 0.696 121.077 120.300 0.136 0.000 2.165 375 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 375 Y C 1.841 177.950 175.900 0.349 0.000 1.155 375 Y CA 1.557 59.839 58.100 0.303 0.000 1.164 375 Y CB -0.241 38.425 38.460 0.344 0.000 0.978 375 Y HN 0.037 nan 8.280 nan 0.000 0.513 376 L N -1.492 119.980 121.223 0.415 0.000 2.109 376 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 376 L C 2.287 179.396 176.870 0.398 0.000 1.086 376 L CA 1.471 56.559 54.840 0.414 0.000 0.760 376 L CB -0.847 41.400 42.059 0.314 0.000 0.910 376 L HN 0.299 nan 8.230 nan 0.000 0.437 377 Y N 1.340 121.601 120.300 -0.066 0.000 2.128 377 Y HA -0.359 4.191 4.550 -0.000 0.000 0.284 377 Y C 2.936 179.000 175.900 0.275 0.000 1.154 377 Y CA 2.442 60.610 58.100 0.112 0.000 1.149 377 Y CB -0.307 38.111 38.460 -0.070 0.000 0.976 377 Y HN 0.303 nan 8.280 nan 0.000 0.505 378 T N -2.879 111.914 114.554 0.397 0.000 2.821 378 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 378 T C 1.417 176.149 174.700 0.053 0.000 1.046 378 T CA 1.865 64.099 62.100 0.222 0.000 1.139 378 T CB -0.762 68.181 68.868 0.125 0.000 0.871 378 T HN 0.488 nan 8.240 nan 0.000 0.454 379 H N 0.001 119.113 119.070 0.070 0.000 2.395 379 H HA 0.252 4.808 4.556 -0.000 0.000 0.299 379 H C 1.706 177.162 175.328 0.212 0.000 1.070 379 H CA 1.368 57.469 56.048 0.089 0.000 1.356 379 H CB -0.510 29.277 29.762 0.042 0.000 1.401 379 H HN 0.357 nan 8.280 nan 0.000 0.524 380 F N 0.410 120.578 119.950 0.362 0.000 2.186 380 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 380 F C 2.571 178.553 175.800 0.303 0.000 1.090 380 F CA 0.935 59.156 58.000 0.369 0.000 1.307 380 F CB -0.493 38.681 39.000 0.290 0.000 1.019 380 F HN 0.188 nan 8.300 nan 0.000 0.489 381 A N -0.001 122.957 122.820 0.229 0.000 1.908 381 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 381 A C 2.416 180.036 177.584 0.059 0.000 1.181 381 A CA 1.854 53.914 52.037 0.039 0.000 0.627 381 A CB -1.306 17.660 19.000 -0.058 0.000 0.818 381 A HN 0.311 nan 8.150 nan 0.000 0.445 382 A N -0.207 122.660 122.820 0.077 0.000 1.902 382 A HA 0.175 4.495 4.320 -0.000 0.000 0.217 382 A C 2.515 180.212 177.584 0.188 0.000 1.181 382 A CA 2.073 54.161 52.037 0.085 0.000 0.623 382 A CB -1.033 17.968 19.000 0.000 0.000 0.818 382 A HN 1.072 nan 8.150 nan 0.000 0.443 383 A N -0.424 122.540 122.820 0.240 0.000 1.902 383 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 383 A C 2.198 179.903 177.584 0.201 0.000 1.181 383 A CA 1.492 53.702 52.037 0.288 0.000 0.623 383 A CB -0.594 18.720 19.000 0.525 0.000 0.818 383 A HN 0.501 nan 8.150 nan 0.000 0.443 384 L N -0.629 120.641 121.223 0.078 0.000 2.083 384 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 384 L C 2.811 179.605 176.870 -0.127 0.000 1.083 384 L CA 1.846 56.500 54.840 -0.309 0.000 0.752 384 L CB -0.292 41.408 42.059 -0.597 0.000 0.899 384 L HN 0.512 nan 8.230 nan 0.000 0.433 385 S N -0.674 115.028 115.700 0.002 0.000 2.383 385 S HA -0.137 4.333 4.470 -0.000 0.000 0.227 385 S C 2.069 176.813 174.600 0.241 0.000 1.026 385 S CA 1.134 59.380 58.200 0.076 0.000 0.981 385 S CB -0.025 63.181 63.200 0.009 0.000 0.818 385 S HN 0.550 nan 8.310 nan 0.000 0.472 386 A N 1.508 124.487 122.820 0.265 0.000 1.902 386 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 386 A C 2.066 179.655 177.584 0.008 0.000 1.181 386 A CA 1.491 53.568 52.037 0.068 0.000 0.623 386 A CB -0.789 18.162 19.000 -0.081 0.000 0.818 386 A HN 0.620 nan 8.150 nan 0.000 0.443 387 I N -0.567 120.005 120.570 0.004 0.000 2.163 387 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 387 I C 2.566 178.662 176.117 -0.035 0.000 1.085 387 I CA 1.943 63.224 61.300 -0.031 0.000 1.347 387 I CB -0.370 37.593 38.000 -0.062 0.000 1.044 387 I HN 0.554 nan 8.210 nan 0.000 0.408 388 E N 1.331 121.515 120.200 -0.027 0.000 2.153 388 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 388 E C 2.028 178.640 176.600 0.020 0.000 0.988 388 E CA 1.206 57.598 56.400 -0.014 0.000 0.811 388 E CB -0.014 29.675 29.700 -0.018 0.000 0.746 388 E HN 0.503 nan 8.360 nan 0.000 0.466 389 A N -0.181 122.672 122.820 0.055 0.000 2.235 389 A HA 0.221 4.541 4.320 -0.000 0.000 0.208 389 A C 1.637 179.236 177.584 0.024 0.000 1.172 389 A CA 0.927 53.004 52.037 0.068 0.000 0.786 389 A CB -0.397 18.676 19.000 0.122 0.000 0.804 389 A HN 0.494 nan 8.150 nan 0.000 0.479 390 G N -1.786 106.999 108.800 -0.024 0.000 2.159 390 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.227 390 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.227 390 G C 0.146 174.885 174.900 -0.269 0.000 0.986 390 G CA -0.012 45.044 45.100 -0.074 0.000 0.651 390 G HN 0.739 nan 8.290 nan 0.000 0.523 391 V N 2.523 122.278 119.914 -0.266 0.000 2.572 391 V HA 0.326 4.446 4.120 -0.000 0.000 0.291 391 V C -0.790 175.148 176.094 -0.260 0.000 1.039 391 V CA -0.338 61.725 62.300 -0.395 0.000 1.055 391 V CB 1.191 32.895 31.823 -0.199 0.000 0.969 391 V HN 0.261 nan 8.190 nan 0.000 0.482 392 P HA 0.132 nan 4.420 nan 0.000 0.226 392 P C -0.484 176.759 177.300 -0.095 0.000 1.783 392 P CA -0.326 62.695 63.100 -0.131 0.000 0.980 392 P CB 0.214 31.857 31.700 -0.095 0.000 1.967 393 L N 2.058 123.255 121.223 -0.043 0.000 2.315 393 L HA 0.173 4.513 4.340 -0.000 0.000 0.283 393 L C 1.123 178.010 176.870 0.028 0.000 1.089 393 L CA 0.553 55.395 54.840 0.002 0.000 0.833 393 L CB 0.590 42.738 42.059 0.149 0.000 1.170 393 L HN -0.132 nan 8.230 nan 0.000 0.442 394 K N 3.898 124.075 120.400 -0.371 0.000 2.354 394 K HA 0.493 4.813 4.320 -0.000 0.000 0.194 394 K C 0.510 176.533 176.600 -0.962 0.000 1.045 394 K CA 0.543 56.488 56.287 -0.571 0.000 1.026 394 K CB 0.825 32.853 32.500 -0.786 0.000 0.866 394 K HN 0.741 nan 8.250 nan 0.000 0.530 395 G N 0.022 108.212 108.800 -1.017 0.000 2.506 395 G HA2 0.416 4.376 3.960 -0.000 0.000 0.292 395 G HA3 0.416 4.376 3.960 -0.000 0.000 0.292 395 G C -2.284 172.432 174.900 -0.307 0.000 1.425 395 G CA -0.513 43.959 45.100 -1.047 0.000 0.788 395 G HN -0.043 nan 8.290 nan 0.000 0.490 396 Y N 0.139 120.230 120.300 -0.348 0.000 2.358 396 Y HA 0.631 5.181 4.550 -0.000 0.000 0.324 396 Y C -1.872 174.063 175.900 0.058 0.000 1.123 396 Y CA -1.679 56.461 58.100 0.067 0.000 1.067 396 Y CB 1.417 40.048 38.460 0.286 0.000 1.230 396 Y HN 0.540 nan 8.280 nan 0.000 0.429 397 Y N 6.176 126.742 120.300 0.443 0.000 2.328 397 Y HA 0.532 5.082 4.550 -0.000 0.000 0.337 397 Y C 0.091 176.261 175.900 0.449 0.000 0.966 397 Y CA -0.932 57.413 58.100 0.409 0.000 1.136 397 Y CB 1.252 39.854 38.460 0.236 0.000 1.170 397 Y HN 0.425 nan 8.280 nan 0.000 0.470 398 I N 3.727 124.631 120.570 0.555 0.000 2.496 398 I HA -0.036 4.134 4.170 -0.000 0.000 0.285 398 I C -0.260 176.123 176.117 0.444 0.000 1.080 398 I CA -0.203 61.364 61.300 0.445 0.000 1.404 398 I CB 0.624 38.758 38.000 0.225 0.000 1.403 398 I HN 0.577 nan 8.210 nan 0.000 0.539 399 W N 7.679 129.159 121.300 0.299 0.000 2.335 399 W HA 0.428 5.088 4.660 -0.000 0.000 0.307 399 W C -0.548 176.170 176.519 0.332 0.000 1.117 399 W CA -0.160 57.347 57.345 0.271 0.000 1.228 399 W CB 1.664 31.268 29.460 0.240 0.000 1.240 399 W HN 0.465 nan 8.180 nan 0.000 0.468 400 S N 4.659 120.280 115.700 -0.133 0.000 2.632 400 S HA 0.352 4.822 4.470 -0.000 0.000 0.289 400 S C 0.454 174.998 174.600 -0.094 0.000 1.115 400 S CA -0.638 57.196 58.200 -0.611 0.000 0.889 400 S CB 0.949 63.295 63.200 -1.423 0.000 1.116 400 S HN 0.413 nan 8.310 nan 0.000 0.486 401 F N 3.177 123.014 119.950 -0.187 0.000 2.065 401 F HA 0.070 4.597 4.527 -0.000 0.000 0.298 401 F C 0.665 176.422 175.800 -0.072 0.000 1.112 401 F CA 2.059 60.037 58.000 -0.037 0.000 1.212 401 F CB -0.252 38.776 39.000 0.047 0.000 0.975 401 F HN 0.689 nan 8.300 nan 0.000 0.476 402 M N -0.829 118.585 119.600 -0.309 0.000 2.593 402 M HA 0.395 4.875 4.480 -0.000 0.000 0.290 402 M C -1.089 175.089 176.300 -0.202 0.000 1.244 402 M CA -1.078 54.001 55.300 -0.368 0.000 0.857 402 M CB 1.737 33.993 32.600 -0.572 0.000 1.738 402 M HN -0.304 nan 8.290 nan 0.000 0.461 403 D N 2.793 123.113 120.400 -0.134 0.000 2.472 403 D HA 0.297 4.936 4.640 -0.000 0.000 0.237 403 D C -0.650 175.710 176.300 0.100 0.000 1.141 403 D CA 0.862 54.860 54.000 -0.003 0.000 0.875 403 D CB 0.374 41.136 40.800 -0.064 0.000 1.192 403 D HN 0.828 nan 8.370 nan 0.000 0.450 404 N N -0.706 118.118 118.700 0.206 0.000 3.364 404 N HA 0.255 4.995 4.740 -0.000 0.000 0.294 404 N C -1.436 174.153 175.510 0.131 0.000 1.562 404 N CA -0.917 52.262 53.050 0.215 0.000 0.862 404 N CB 0.191 38.690 38.487 0.020 0.000 1.691 404 N HN 0.213 nan 8.380 nan 0.000 0.572 405 F N 0.882 120.682 119.950 -0.250 0.000 2.487 405 F HA 0.283 4.810 4.527 -0.000 0.000 0.364 405 F C 0.645 176.067 175.800 -0.630 0.000 1.126 405 F CA -0.292 57.258 58.000 -0.751 0.000 1.135 405 F CB 0.510 39.034 39.000 -0.794 0.000 1.127 405 F HN 0.644 nan 8.300 nan 0.000 0.559 406 E N 7.396 127.108 120.200 -0.813 0.000 2.232 406 E HA 0.185 4.535 4.350 -0.000 0.000 0.296 406 E C -0.273 175.980 176.600 -0.578 0.000 1.372 406 E CA -0.125 55.965 56.400 -0.517 0.000 1.527 406 E CB -0.499 29.161 29.700 -0.067 0.000 1.424 406 E HN 0.714 nan 8.360 nan 0.000 0.485 407 W N 0.809 121.631 121.300 -0.795 0.000 2.152 407 W HA -0.469 4.191 4.660 -0.000 0.000 0.285 407 W C 1.784 178.091 176.519 -0.353 0.000 1.275 407 W CA 0.887 57.858 57.345 -0.623 0.000 1.220 407 W CB -1.654 27.590 29.460 -0.361 0.000 0.889 407 W HN 0.309 nan 8.180 nan 0.000 0.529 408 A N 0.061 123.153 122.820 0.455 0.000 2.121 408 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 408 A C 1.580 179.250 177.584 0.143 0.000 1.154 408 A CA 1.896 54.188 52.037 0.424 0.000 0.679 408 A CB -0.563 18.773 19.000 0.560 0.000 0.795 408 A HN 0.470 nan 8.150 nan 0.000 0.458 409 E N -0.503 119.716 120.200 0.032 0.000 2.481 409 E HA 0.207 4.557 4.350 -0.000 0.000 0.195 409 E C 1.457 177.967 176.600 -0.149 0.000 1.047 409 E CA 0.611 56.986 56.400 -0.041 0.000 0.867 409 E CB -0.527 29.162 29.700 -0.017 0.000 0.858 409 E HN 0.654 nan 8.360 nan 0.000 0.513 410 G N 1.183 109.750 108.800 -0.388 0.000 2.564 410 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.273 410 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.273 410 G C 0.395 175.027 174.900 -0.446 0.000 1.242 410 G CA 0.357 45.200 45.100 -0.428 0.000 0.951 410 G HN 0.284 nan 8.290 nan 0.000 0.564 411 Y N 1.648 122.013 120.300 0.108 0.000 2.546 411 Y HA 0.164 4.714 4.550 -0.000 0.000 0.287 411 Y C 2.804 178.714 175.900 0.015 0.000 1.158 411 Y CA 1.195 59.207 58.100 -0.146 0.000 1.307 411 Y CB 0.165 38.245 38.460 -0.634 0.000 1.036 411 Y HN 0.458 nan 8.280 nan 0.000 0.532 412 E N 0.606 120.909 120.200 0.172 0.000 2.265 412 E HA -0.106 4.244 4.350 -0.000 0.000 0.196 412 E C 0.151 176.776 176.600 0.042 0.000 0.996 412 E CA 0.906 57.376 56.400 0.116 0.000 0.832 412 E CB 0.010 29.752 29.700 0.069 0.000 0.756 412 E HN 0.271 nan 8.360 nan 0.000 0.491 413 K N 1.258 121.664 120.400 0.010 0.000 2.339 413 K HA 0.338 4.658 4.320 -0.000 0.000 0.264 413 K C -0.118 176.486 176.600 0.006 0.000 0.986 413 K CA -0.283 55.966 56.287 -0.063 0.000 0.866 413 K CB 1.636 34.084 32.500 -0.086 0.000 1.103 413 K HN -0.081 nan 8.250 nan 0.000 0.441 414 R N 2.706 123.166 120.500 -0.067 0.000 2.215 414 R HA 0.291 4.631 4.340 -0.000 0.000 0.337 414 R C 0.160 176.411 176.300 -0.082 0.000 1.010 414 R CA -0.216 55.890 56.100 0.010 0.000 0.871 414 R CB 0.333 30.654 30.300 0.035 0.000 1.134 414 R HN 0.504 nan 8.270 nan 0.000 0.477 415 F N 0.349 120.318 119.950 0.032 0.000 2.695 415 F HA 0.208 4.735 4.527 -0.000 0.000 0.303 415 F C 1.703 177.510 175.800 0.012 0.000 1.091 415 F CA -0.301 57.735 58.000 0.060 0.000 1.300 415 F CB 0.767 39.889 39.000 0.203 0.000 1.071 415 F HN 0.578 nan 8.300 nan 0.000 0.578 416 G N 0.983 109.856 108.800 0.121 0.000 2.527 416 G HA2 0.265 4.225 3.960 -0.000 0.000 0.248 416 G HA3 0.265 4.225 3.960 -0.000 0.000 0.248 416 G C 1.024 175.973 174.900 0.082 0.000 1.231 416 G CA -0.395 44.727 45.100 0.036 0.000 0.838 416 G HN 0.441 nan 8.290 nan 0.000 0.570 417 I N -1.201 119.426 120.570 0.095 0.000 3.684 417 I HA 0.289 4.459 4.170 -0.000 0.000 0.304 417 I C -0.321 175.826 176.117 0.051 0.000 1.278 417 I CA -0.049 61.318 61.300 0.112 0.000 1.272 417 I CB 0.084 38.187 38.000 0.171 0.000 1.029 417 I HN 0.006 nan 8.210 nan 0.000 0.458 418 V N 2.501 122.403 119.914 -0.019 0.000 2.483 418 V HA 0.302 4.422 4.120 -0.000 0.000 0.297 418 V C -0.322 175.721 176.094 -0.085 0.000 1.027 418 V CA -0.628 61.618 62.300 -0.090 0.000 0.855 418 V CB 1.374 33.046 31.823 -0.252 0.000 0.995 418 V HN 0.271 nan 8.190 nan 0.000 0.424 419 H N 4.060 123.055 119.070 -0.125 0.000 2.652 419 H HA 0.536 5.092 4.556 -0.000 0.000 0.349 419 H C -1.291 173.911 175.328 -0.210 0.000 1.099 419 H CA 0.023 55.990 56.048 -0.134 0.000 1.417 419 H CB 1.751 31.457 29.762 -0.093 0.000 1.457 419 H HN 0.416 nan 8.280 nan 0.000 0.568 420 V N 6.226 125.700 119.914 -0.732 0.000 2.487 420 V HA 0.052 4.172 4.120 -0.000 0.000 0.298 420 V C 0.344 175.853 176.094 -0.976 0.000 1.028 420 V CA -1.097 60.787 62.300 -0.694 0.000 0.860 420 V CB 1.503 32.911 31.823 -0.691 0.000 0.991 420 V HN 0.738 nan 8.190 nan 0.000 0.427 421 N N 3.408 121.795 118.700 -0.522 0.000 2.408 421 N HA 0.175 4.915 4.740 -0.000 0.000 0.257 421 N C 0.265 175.510 175.510 -0.442 0.000 1.064 421 N CA -0.086 52.745 53.050 -0.363 0.000 0.952 421 N CB 0.925 39.356 38.487 -0.092 0.000 1.093 421 N HN 0.571 nan 8.380 nan 0.000 0.490 422 Y N 2.826 123.014 120.300 -0.185 0.000 2.509 422 Y HA 0.047 4.597 4.550 -0.000 0.000 0.293 422 Y C 1.895 177.684 175.900 -0.185 0.000 1.133 422 Y CA 0.714 58.664 58.100 -0.251 0.000 1.283 422 Y CB 0.240 38.450 38.460 -0.415 0.000 1.001 422 Y HN 0.497 nan 8.280 nan 0.000 0.555 423 K N -0.769 119.618 120.400 -0.023 0.000 2.186 423 K HA -0.024 4.296 4.320 -0.000 0.000 0.202 423 K C 1.740 178.319 176.600 -0.035 0.000 1.052 423 K CA 1.702 57.975 56.287 -0.024 0.000 0.965 423 K CB -0.040 32.453 32.500 -0.013 0.000 0.746 423 K HN 0.368 nan 8.250 nan 0.000 0.457 424 T N -2.910 111.613 114.554 -0.051 0.000 2.975 424 T HA 0.062 4.412 4.350 -0.000 0.000 0.257 424 T C 0.566 175.232 174.700 -0.058 0.000 1.003 424 T CA -0.318 61.754 62.100 -0.046 0.000 0.932 424 T CB 0.508 69.352 68.868 -0.040 0.000 1.087 424 T HN -0.035 nan 8.240 nan 0.000 0.512 425 Q N 0.456 120.203 119.800 -0.088 0.000 2.362 425 Q HA -0.188 4.152 4.340 -0.000 0.000 0.220 425 Q C 0.033 175.970 176.000 -0.106 0.000 0.713 425 Q CA 1.177 56.918 55.803 -0.103 0.000 1.345 425 Q CB -1.963 26.744 28.738 -0.052 0.000 1.570 425 Q HN 0.930 nan 8.270 nan 0.000 0.701 426 E N 1.195 121.340 120.200 -0.091 0.000 2.480 426 E HA 0.097 4.447 4.350 -0.000 0.000 0.258 426 E C -0.390 176.160 176.600 -0.084 0.000 0.984 426 E CA 0.088 56.448 56.400 -0.067 0.000 0.930 426 E CB 0.524 30.202 29.700 -0.037 0.000 0.936 426 E HN -0.001 nan 8.360 nan 0.000 0.466 427 R N 2.470 122.925 120.500 -0.074 0.000 2.349 427 R HA 0.352 4.692 4.340 -0.000 0.000 0.299 427 R C -0.861 175.423 176.300 -0.026 0.000 1.027 427 R CA -0.147 55.904 56.100 -0.081 0.000 0.958 427 R CB 1.910 32.147 30.300 -0.105 0.000 1.047 427 R HN 0.347 nan 8.270 nan 0.000 0.468 428 T N 3.631 118.187 114.554 0.004 0.000 2.890 428 T HA 0.424 4.774 4.350 -0.000 0.000 0.295 428 T C 0.261 174.968 174.700 0.010 0.000 0.993 428 T CA -0.627 61.485 62.100 0.019 0.000 0.979 428 T CB 0.702 69.575 68.868 0.009 0.000 0.967 428 T HN 0.350 nan 8.240 nan 0.000 0.441 429 I N 3.672 124.236 120.570 -0.010 0.000 2.618 429 I HA 0.097 4.267 4.170 -0.000 0.000 0.284 429 I C 0.904 176.981 176.117 -0.066 0.000 1.146 429 I CA -0.005 61.229 61.300 -0.110 0.000 1.425 429 I CB 0.445 38.276 38.000 -0.281 0.000 1.383 429 I HN 0.382 nan 8.210 nan 0.000 0.562 430 K N 5.800 126.165 120.400 -0.059 0.000 2.126 430 K HA 0.168 4.488 4.320 -0.000 0.000 0.257 430 K C 0.915 177.560 176.600 0.076 0.000 1.007 430 K CA -0.769 55.538 56.287 0.033 0.000 0.928 430 K CB 1.154 33.689 32.500 0.058 0.000 1.013 430 K HN 0.435 nan 8.250 nan 0.000 0.473 431 K N 1.177 121.684 120.400 0.180 0.000 2.089 431 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 431 K C 1.960 178.718 176.600 0.263 0.000 1.048 431 K CA 2.361 58.811 56.287 0.271 0.000 0.926 431 K CB -0.163 32.434 32.500 0.163 0.000 0.714 431 K HN 0.706 nan 8.250 nan 0.000 0.448 432 S N 0.233 116.040 115.700 0.179 0.000 2.383 432 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 432 S C 2.166 176.954 174.600 0.314 0.000 1.030 432 S CA 1.138 59.472 58.200 0.223 0.000 1.002 432 S CB -0.479 62.811 63.200 0.150 0.000 0.829 432 S HN 0.424 nan 8.310 nan 0.000 0.467 433 A N 0.733 123.650 122.820 0.163 0.000 1.930 433 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 433 A C 2.020 179.662 177.584 0.097 0.000 1.175 433 A CA 1.328 53.434 52.037 0.114 0.000 0.627 433 A CB -1.066 17.884 19.000 -0.083 0.000 0.815 433 A HN 0.587 nan 8.150 nan 0.000 0.443 434 Y N -2.181 118.238 120.300 0.199 0.000 2.242 434 Y HA -0.167 4.383 4.550 -0.000 0.000 0.291 434 Y C 2.141 178.135 175.900 0.157 0.000 1.137 434 Y CA 0.821 59.003 58.100 0.137 0.000 1.181 434 Y CB -0.762 37.761 38.460 0.106 0.000 0.989 434 Y HN 0.648 nan 8.280 nan 0.000 0.527 435 W N -0.736 120.681 121.300 0.195 0.000 2.381 435 W HA -0.293 4.367 4.660 -0.000 0.000 0.301 435 W C 2.252 178.822 176.519 0.085 0.000 1.205 435 W CA 1.711 59.131 57.345 0.126 0.000 1.285 435 W CB -0.839 28.701 29.460 0.133 0.000 1.133 435 W HN 0.122 nan 8.180 nan 0.000 0.521 436 Y N 1.930 122.285 120.300 0.091 0.000 2.165 436 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 436 Y C 2.631 178.300 175.900 -0.386 0.000 1.155 436 Y CA 2.450 60.401 58.100 -0.248 0.000 1.164 436 Y CB -1.060 37.409 38.460 0.014 0.000 0.978 436 Y HN 0.044 nan 8.280 nan 0.000 0.513 437 K N 0.335 120.635 120.400 -0.167 0.000 2.063 437 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 437 K C 1.895 178.310 176.600 -0.308 0.000 1.048 437 K CA 2.145 58.286 56.287 -0.243 0.000 0.928 437 K CB -0.203 32.266 32.500 -0.051 0.000 0.713 437 K HN 0.462 nan 8.250 nan 0.000 0.442 438 E N 0.526 120.561 120.200 -0.275 0.000 2.077 438 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 438 E C 2.038 178.361 176.600 -0.461 0.000 0.989 438 E CA 1.036 57.253 56.400 -0.305 0.000 0.800 438 E CB -0.134 29.421 29.700 -0.243 0.000 0.746 438 E HN 0.205 nan 8.360 nan 0.000 0.452 439 L N 1.324 122.110 121.223 -0.728 0.000 2.012 439 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 439 L C 2.067 178.458 176.870 -0.798 0.000 1.073 439 L CA 1.639 55.974 54.840 -0.841 0.000 0.748 439 L CB -0.304 41.012 42.059 -1.239 0.000 0.891 439 L HN 0.115 nan 8.230 nan 0.000 0.431 440 I N -0.649 119.338 120.570 -0.972 0.000 2.179 440 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 440 I C 2.471 178.365 176.117 -0.373 0.000 1.088 440 I CA 1.601 62.402 61.300 -0.831 0.000 1.357 440 I CB -0.501 37.023 38.000 -0.793 0.000 1.051 440 I HN 0.368 nan 8.210 nan 0.000 0.409 441 E N 0.521 120.531 120.200 -0.317 0.000 2.058 441 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 441 E C 2.329 178.845 176.600 -0.140 0.000 0.997 441 E CA 1.142 57.432 56.400 -0.185 0.000 0.801 441 E CB -0.166 29.438 29.700 -0.160 0.000 0.746 441 E HN 0.337 nan 8.360 nan 0.000 0.450 442 R N 0.467 120.863 120.500 -0.172 0.000 2.105 442 R HA -0.112 4.228 4.340 -0.000 0.000 0.239 442 R C 2.178 178.447 176.300 -0.052 0.000 1.135 442 R CA 1.629 57.662 56.100 -0.112 0.000 0.967 442 R CB 0.027 30.245 30.300 -0.136 0.000 0.861 442 R HN 0.010 nan 8.270 nan 0.000 0.442 443 S N 0.302 115.980 115.700 -0.036 0.000 2.461 443 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 443 S C 0.719 175.377 174.600 0.098 0.000 1.005 443 S CA 0.165 58.425 58.200 0.101 0.000 0.942 443 S CB -0.255 63.132 63.200 0.312 0.000 0.776 443 S HN 0.371 nan 8.310 nan 0.000 0.514 444 N N 0.000 118.723 118.700 0.039 0.000 1.763 444 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 444 N CA 0.000 53.070 53.050 0.034 0.000 0.885 444 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 444 N HN 0.000 nan 8.380 nan 0.000 0.667