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 3k46_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMLRPVETP TREIKKLDGL WAFSLDRENC GIDQRWWESA LQESRAIAVP DATA SEQUENCE GSFNDQFADA DIRNYAGNVW YQREVFIPKG WAGQRIVLRF DAVTHYGKVW DATA SEQUENCE VNNQEVMEHQ GGYTPFEADV TPYVIAGKSV RITVCVNNEL NWQTIPPGMV DATA SEQUENCE ITDENGKKKQ SYFHDFFNYA GIHRSVMLYT TPNTWVDDIT VVTHVAQDCN DATA SEQUENCE HASVDWQVVA NGDVSVELRD ADQQVVATGQ GTSGTLQVVN PHLWQPGEGY DATA SEQUENCE LYELCVTAKS QTECDIYPLR VGIRSVAVKG EQFLINHKPF YFTGFGRHED DATA SEQUENCE ADLRGKGFDN VLMVHDHALM DWIGANSYRT SHYPYAEEML DWADEHGIVV DATA SEQUENCE IDETAAVGFN LSLGXXXXXX NKPKELYSEE AVNGETQQAH LQAIKELIAR DATA SEQUENCE DKNHPSVVMW SIANEPDTRP QGAREYFAPL AEATRKLDPT RPITCVNVMF DATA SEQUENCE CDAHTDTISD LFDVLCLNRY YGWYVQSGDL ETAEKVLEKE LLAWQEKLHQ DATA SEQUENCE PIIITEYGVD TLAGLHSMYT DMWSEEYQCA WLDMYHRVFD RVSAVVGEQV DATA SEQUENCE WNFADFATSQ GILRVGGNKK GIFTRDRKPK SAAFLLQKRW TGMNFGEKPQ DATA SEQUENCE QG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.467 174.600 -0.221 0.000 1.055 -1 S CA 0.000 58.066 58.200 -0.223 0.000 1.107 -1 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 0 H N 1.910 121.013 119.070 0.056 0.000 2.603 0 H HA 0.567 5.123 4.556 -0.001 0.000 0.370 0 H C -0.259 175.107 175.328 0.063 0.000 1.225 0 H CA -0.346 55.730 56.048 0.048 0.000 1.410 0 H CB 0.586 30.373 29.762 0.042 0.000 1.495 0 H HN 0.440 nan 8.280 nan 0.000 0.602 1 M N 2.069 121.773 119.600 0.173 0.000 2.165 1 M HA 0.316 4.796 4.480 -0.001 0.000 0.283 1 M C -1.787 174.555 176.300 0.071 0.000 0.978 1 M CA -0.137 55.232 55.300 0.115 0.000 0.948 1 M CB 0.928 33.588 32.600 0.100 0.000 1.599 1 M HN 0.393 nan 8.290 nan 0.000 0.450 2 L N 3.927 125.174 121.223 0.041 0.000 2.372 2 L HA 0.571 4.911 4.340 -0.001 0.000 0.274 2 L C -0.145 176.709 176.870 -0.026 0.000 0.988 2 L CA -0.774 54.041 54.840 -0.040 0.000 0.833 2 L CB 1.831 43.803 42.059 -0.146 0.000 1.236 2 L HN 0.685 nan 8.230 nan 0.000 0.410 3 R N 4.959 125.482 120.500 0.037 0.000 2.446 3 R HA 0.165 4.504 4.340 -0.001 0.000 0.314 3 R C -2.247 174.076 176.300 0.039 0.000 1.003 3 R CA -1.108 55.014 56.100 0.037 0.000 1.018 3 R CB 0.479 30.833 30.300 0.090 0.000 0.945 3 R HN 0.255 nan 8.270 nan 0.000 0.419 4 P HA -0.027 nan 4.420 nan 0.000 0.268 4 P C -1.191 176.031 177.300 -0.129 0.000 1.205 4 P CA -0.115 62.848 63.100 -0.228 0.000 0.771 4 P CB 1.070 32.479 31.700 -0.486 0.000 0.858 5 V N 1.746 121.568 119.914 -0.153 0.000 3.048 5 V HA 0.257 4.377 4.120 -0.001 0.000 0.303 5 V C -1.139 174.852 176.094 -0.172 0.000 1.214 5 V CA -0.772 61.419 62.300 -0.181 0.000 0.984 5 V CB 2.298 33.942 31.823 -0.298 0.000 1.054 5 V HN 0.429 nan 8.190 nan 0.000 0.430 6 E N 2.990 123.118 120.200 -0.120 0.000 2.313 6 E HA 0.612 4.961 4.350 -0.001 0.000 0.276 6 E C -0.231 176.304 176.600 -0.110 0.000 1.031 6 E CA 0.259 56.611 56.400 -0.081 0.000 0.857 6 E CB 1.665 31.349 29.700 -0.027 0.000 1.040 6 E HN 0.960 nan 8.360 nan 0.000 0.408 7 T N -1.034 113.465 114.554 -0.091 0.000 2.618 7 T HA 0.198 4.547 4.350 -0.001 0.000 0.255 7 T C -2.176 172.498 174.700 -0.044 0.000 0.988 7 T CA -0.786 61.264 62.100 -0.083 0.000 1.221 7 T CB -0.525 68.268 68.868 -0.125 0.000 1.674 7 T HN 0.103 nan 8.240 nan 0.000 0.448 8 P HA 0.149 nan 4.420 nan 0.000 0.240 8 P C -0.219 177.061 177.300 -0.035 0.000 1.186 8 P CA 0.871 63.958 63.100 -0.021 0.000 0.755 8 P CB -0.565 31.124 31.700 -0.018 0.000 0.870 9 T N 0.234 114.752 114.554 -0.060 0.000 2.795 9 T HA 0.478 4.828 4.350 -0.001 0.000 0.282 9 T C 0.219 174.898 174.700 -0.035 0.000 0.980 9 T CA -0.559 61.496 62.100 -0.074 0.000 1.012 9 T CB 1.703 70.506 68.868 -0.109 0.000 0.936 9 T HN -0.068 nan 8.240 nan 0.000 0.457 10 R N 1.561 122.043 120.500 -0.030 0.000 2.888 10 R HA 0.678 5.017 4.340 -0.001 0.000 0.266 10 R C -0.738 175.635 176.300 0.123 0.000 1.020 10 R CA -0.997 55.162 56.100 0.098 0.000 0.963 10 R CB 1.645 32.129 30.300 0.306 0.000 1.197 10 R HN 0.720 nan 8.270 nan 0.000 0.481 11 E N 2.203 122.571 120.200 0.280 0.000 2.390 11 E HA 0.224 4.574 4.350 -0.001 0.000 0.280 11 E C -1.504 175.313 176.600 0.362 0.000 0.992 11 E CA -0.709 55.903 56.400 0.353 0.000 0.790 11 E CB 1.798 31.625 29.700 0.212 0.000 1.248 11 E HN 0.537 nan 8.360 nan 0.000 0.447 12 I N 1.937 122.740 120.570 0.387 0.000 2.420 12 I HA 0.354 4.523 4.170 -0.001 0.000 0.282 12 I C -0.879 175.326 176.117 0.146 0.000 1.019 12 I CA -0.833 60.592 61.300 0.207 0.000 1.130 12 I CB 0.776 38.840 38.000 0.105 0.000 1.262 12 I HN 0.404 nan 8.210 nan 0.000 0.454 13 K N 6.573 127.036 120.400 0.104 0.000 2.451 13 K HA 0.060 4.380 4.320 -0.001 0.000 0.280 13 K C 0.640 177.293 176.600 0.089 0.000 1.020 13 K CA 0.306 56.644 56.287 0.086 0.000 1.008 13 K CB 0.520 33.067 32.500 0.077 0.000 0.917 13 K HN 0.573 nan 8.250 nan 0.000 0.478 14 K N 2.672 123.135 120.400 0.105 0.000 2.387 14 K HA 0.072 4.392 4.320 -0.001 0.000 0.203 14 K C 0.066 176.840 176.600 0.289 0.000 1.030 14 K CA -0.173 56.192 56.287 0.129 0.000 1.099 14 K CB 0.082 32.624 32.500 0.071 0.000 0.863 14 K HN 0.268 nan 8.250 nan 0.000 0.529 15 L N 0.394 121.767 121.223 0.250 0.000 2.858 15 L HA 0.243 4.583 4.340 -0.001 0.000 0.243 15 L C -0.231 176.783 176.870 0.240 0.000 1.416 15 L CA 0.438 55.446 54.840 0.281 0.000 1.182 15 L CB -0.915 41.237 42.059 0.155 0.000 1.564 15 L HN -0.083 nan 8.230 nan 0.000 0.436 16 D N 1.430 121.986 120.400 0.259 0.000 2.363 16 D HA 0.187 4.827 4.640 -0.001 0.000 0.226 16 D C 1.872 178.302 176.300 0.218 0.000 1.020 16 D CA 1.125 55.230 54.000 0.176 0.000 0.892 16 D CB 0.342 41.207 40.800 0.109 0.000 0.900 16 D HN 0.705 nan 8.370 nan 0.000 0.531 17 G N -0.018 108.980 108.800 0.330 0.000 2.267 17 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.257 17 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.257 17 G C 0.002 175.112 174.900 0.350 0.000 0.998 17 G CA 0.532 45.804 45.100 0.286 0.000 0.620 17 G HN 0.315 nan 8.290 nan 0.000 0.529 18 L N -1.828 119.642 121.223 0.411 0.000 2.372 18 L HA 0.879 5.219 4.340 -0.001 0.000 0.273 18 L C -0.600 176.577 176.870 0.512 0.000 0.989 18 L CA -1.364 53.719 54.840 0.405 0.000 0.841 18 L CB 0.773 42.968 42.059 0.227 0.000 1.225 18 L HN 0.078 nan 8.230 nan 0.000 0.414 19 W N 1.191 122.617 121.300 0.209 0.000 2.736 19 W HA 0.875 5.535 4.660 0.000 0.000 0.355 19 W C 0.151 176.804 176.519 0.223 0.000 1.102 19 W CA -1.221 56.270 57.345 0.245 0.000 1.164 19 W CB 1.717 31.407 29.460 0.383 0.000 1.422 19 W HN 0.683 nan 8.180 nan 0.000 0.572 20 A N 1.676 124.748 122.820 0.419 0.000 2.386 20 A HA 0.602 4.922 4.320 -0.001 0.000 0.248 20 A C -1.546 176.251 177.584 0.354 0.000 1.082 20 A CA 0.110 52.319 52.037 0.286 0.000 0.789 20 A CB 0.129 19.227 19.000 0.163 0.000 1.025 20 A HN 0.554 nan 8.150 nan 0.000 0.490 21 F N 0.806 120.776 119.950 0.034 0.000 2.608 21 F HA 0.608 5.134 4.527 -0.001 0.000 0.309 21 F C -0.229 175.502 175.800 -0.115 0.000 1.103 21 F CA -0.020 57.929 58.000 -0.084 0.000 0.954 21 F CB 2.009 40.933 39.000 -0.126 0.000 1.267 21 F HN 0.659 nan 8.300 nan 0.000 0.444 22 S N 5.072 120.268 115.700 -0.840 0.000 2.556 22 S HA 0.717 5.186 4.470 -0.001 0.000 0.271 22 S C -1.652 172.544 174.600 -0.673 0.000 1.135 22 S CA -0.703 57.153 58.200 -0.574 0.000 0.858 22 S CB 1.171 64.168 63.200 -0.339 0.000 1.114 22 S HN 0.708 nan 8.310 nan 0.000 0.468 23 L N 2.182 123.154 121.223 -0.419 0.000 2.379 23 L HA 0.507 4.847 4.340 -0.001 0.000 0.269 23 L C -0.338 176.554 176.870 0.036 0.000 1.084 23 L CA -0.465 54.159 54.840 -0.361 0.000 0.802 23 L CB 0.985 42.755 42.059 -0.483 0.000 1.175 23 L HN 0.667 nan 8.230 nan 0.000 0.448 24 D N 0.424 120.907 120.400 0.138 0.000 2.795 24 D HA 0.197 4.837 4.640 -0.001 0.000 0.335 24 D C 1.039 177.492 176.300 0.255 0.000 1.262 24 D CA -0.306 53.850 54.000 0.259 0.000 0.885 24 D CB 0.437 41.435 40.800 0.330 0.000 1.047 24 D HN 0.260 nan 8.370 nan 0.000 0.500 25 R N 0.086 120.721 120.500 0.226 0.000 2.083 25 R HA -0.068 4.272 4.340 -0.001 0.000 0.237 25 R C 1.580 177.973 176.300 0.155 0.000 1.137 25 R CA 1.260 57.520 56.100 0.266 0.000 0.951 25 R CB 0.115 30.533 30.300 0.197 0.000 0.851 25 R HN 0.224 nan 8.270 nan 0.000 0.434 26 E N 0.012 120.274 120.200 0.104 0.000 2.418 26 E HA -0.099 4.250 4.350 -0.001 0.000 0.197 26 E C 0.099 176.704 176.600 0.008 0.000 1.026 26 E CA 0.229 56.659 56.400 0.051 0.000 0.862 26 E CB -0.153 29.575 29.700 0.047 0.000 0.799 26 E HN 0.226 nan 8.360 nan 0.000 0.518 27 N N -0.348 118.354 118.700 0.003 0.000 2.735 27 N HA -0.183 4.556 4.740 -0.001 0.000 0.248 27 N C 0.003 175.432 175.510 -0.135 0.000 1.083 27 N CA 0.689 53.721 53.050 -0.031 0.000 0.703 27 N CB -1.807 36.685 38.487 0.008 0.000 1.005 27 N HN 0.180 nan 8.380 nan 0.000 0.550 28 C N -2.387 116.736 119.300 -0.295 0.000 2.791 28 C HA 0.371 4.831 4.460 -0.001 0.000 0.270 28 C C 2.561 177.093 174.990 -0.764 0.000 1.257 28 C CA -0.047 58.743 59.018 -0.379 0.000 1.699 28 C CB -0.727 26.852 27.740 -0.268 0.000 1.904 28 C HN 0.625 nan 8.230 nan 0.000 0.603 29 G N 2.280 110.443 108.800 -1.062 0.000 2.586 29 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.218 29 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.218 29 G C 1.359 175.891 174.900 -0.613 0.000 1.216 29 G CA 1.319 45.519 45.100 -1.501 0.000 0.786 29 G HN 0.542 nan 8.290 nan 0.000 0.583 30 I N 0.780 121.372 120.570 0.037 0.000 2.286 30 I HA -0.063 4.106 4.170 -0.001 0.000 0.245 30 I C 2.269 178.466 176.117 0.133 0.000 1.104 30 I CA 1.123 62.625 61.300 0.336 0.000 1.397 30 I CB -0.328 37.903 38.000 0.386 0.000 1.072 30 I HN 0.021 nan 8.210 nan 0.000 0.417 31 D N 0.795 121.184 120.400 -0.018 0.000 2.149 31 D HA -0.194 4.445 4.640 -0.001 0.000 0.198 31 D C 1.912 178.133 176.300 -0.132 0.000 0.990 31 D CA 1.240 55.211 54.000 -0.048 0.000 0.839 31 D CB -0.229 40.535 40.800 -0.059 0.000 0.948 31 D HN 0.425 nan 8.370 nan 0.000 0.460 32 Q N -0.303 119.346 119.800 -0.252 0.000 2.280 32 Q HA 0.203 4.542 4.340 -0.001 0.000 0.202 32 Q C -0.357 175.471 176.000 -0.286 0.000 0.903 32 Q CA -0.215 55.461 55.803 -0.212 0.000 0.948 32 Q CB 0.405 29.078 28.738 -0.109 0.000 1.058 32 Q HN 0.141 nan 8.270 nan 0.000 0.493 33 R N -0.636 119.553 120.500 -0.518 0.000 3.188 33 R HA -0.216 4.124 4.340 -0.001 0.000 0.247 33 R C -0.197 175.516 176.300 -0.978 0.000 0.918 33 R CA 0.022 55.393 56.100 -1.215 0.000 0.629 33 R CB -1.383 28.269 30.300 -1.081 0.000 1.087 33 R HN 0.398 nan 8.270 nan 0.000 0.462 34 W N -0.075 120.663 121.300 -0.937 0.000 2.421 34 W HA -0.118 4.542 4.660 -0.000 0.000 0.270 34 W C 1.897 178.051 176.519 -0.608 0.000 1.233 34 W CA 0.990 57.832 57.345 -0.838 0.000 1.226 34 W CB -0.601 28.086 29.460 -1.288 0.000 1.121 34 W HN 0.705 nan 8.180 nan 0.000 0.579 35 W N 0.373 121.454 121.300 -0.365 0.000 2.525 35 W HA 0.019 4.678 4.660 -0.000 0.000 0.259 35 W C 1.462 177.913 176.519 -0.112 0.000 1.253 35 W CA 1.163 58.364 57.345 -0.240 0.000 1.262 35 W CB -1.186 27.913 29.460 -0.602 0.000 1.122 35 W HN -0.090 nan 8.180 nan 0.000 0.607 36 E N 0.979 120.825 120.200 -0.590 0.000 2.077 36 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 36 E C 0.963 177.461 176.600 -0.170 0.000 0.989 36 E CA 1.518 57.693 56.400 -0.375 0.000 0.800 36 E CB -0.126 29.279 29.700 -0.491 0.000 0.746 36 E HN 0.365 nan 8.360 nan 0.000 0.452 37 S N -0.638 114.943 115.700 -0.198 0.000 2.811 37 S HA 0.673 5.143 4.470 -0.001 0.000 0.311 37 S C -0.401 174.113 174.600 -0.144 0.000 1.152 37 S CA -0.893 57.218 58.200 -0.150 0.000 0.864 37 S CB 1.529 64.623 63.200 -0.176 0.000 1.226 37 S HN 0.147 nan 8.310 nan 0.000 0.541 38 A N 0.714 123.455 122.820 -0.131 0.000 2.511 38 A HA 0.436 4.756 4.320 -0.001 0.000 0.242 38 A C -0.070 177.378 177.584 -0.227 0.000 1.069 38 A CA -0.301 51.660 52.037 -0.127 0.000 0.763 38 A CB -0.752 18.187 19.000 -0.101 0.000 1.001 38 A HN 0.662 nan 8.150 nan 0.000 0.498 39 L N 2.597 123.692 121.223 -0.214 0.000 2.628 39 L HA -0.005 4.334 4.340 -0.001 0.000 0.274 39 L C 1.228 177.875 176.870 -0.372 0.000 1.209 39 L CA 1.080 55.701 54.840 -0.364 0.000 0.930 39 L CB -0.284 41.646 42.059 -0.215 0.000 1.183 39 L HN 0.863 nan 8.230 nan 0.000 0.492 40 Q N 3.247 122.725 119.800 -0.537 0.000 2.256 40 Q HA 0.293 4.633 4.340 -0.001 0.000 0.232 40 Q C -0.129 175.651 176.000 -0.367 0.000 0.965 40 Q CA -0.805 54.755 55.803 -0.404 0.000 0.908 40 Q CB 0.671 29.157 28.738 -0.419 0.000 1.209 40 Q HN 0.473 nan 8.270 nan 0.000 0.489 41 E N -0.654 119.399 120.200 -0.245 0.000 2.365 41 E HA -0.241 4.109 4.350 -0.001 0.000 0.237 41 E C -0.386 176.099 176.600 -0.192 0.000 1.238 41 E CA 1.263 57.547 56.400 -0.194 0.000 0.718 41 E CB -1.879 27.707 29.700 -0.190 0.000 1.218 41 E HN 0.787 nan 8.360 nan 0.000 0.387 42 S N 0.115 115.710 115.700 -0.176 0.000 2.671 42 S HA 0.688 5.157 4.470 -0.001 0.000 0.272 42 S C 0.511 175.072 174.600 -0.065 0.000 1.174 42 S CA -0.360 57.760 58.200 -0.133 0.000 1.004 42 S CB 2.437 65.574 63.200 -0.105 0.000 1.077 42 S HN 0.452 nan 8.310 nan 0.000 0.553 43 R N -1.038 119.462 120.500 0.001 0.000 2.752 43 R HA 0.718 5.058 4.340 -0.001 0.000 0.271 43 R C -1.260 175.119 176.300 0.132 0.000 1.026 43 R CA -1.042 55.074 56.100 0.027 0.000 0.901 43 R CB 0.948 31.211 30.300 -0.062 0.000 1.243 43 R HN 0.805 nan 8.270 nan 0.000 0.463 44 A N 1.779 124.688 122.820 0.148 0.000 2.401 44 A HA 0.524 4.844 4.320 -0.001 0.000 0.259 44 A C -0.278 177.481 177.584 0.292 0.000 1.103 44 A CA -0.481 51.682 52.037 0.210 0.000 0.789 44 A CB 0.208 19.309 19.000 0.168 0.000 1.035 44 A HN 0.649 nan 8.150 nan 0.000 0.491 45 I N 0.753 121.492 120.570 0.281 0.000 3.042 45 I HA 0.704 4.874 4.170 -0.001 0.000 0.310 45 I C -0.148 176.079 176.117 0.182 0.000 1.117 45 I CA -0.965 60.451 61.300 0.194 0.000 1.003 45 I CB 2.186 40.166 38.000 -0.032 0.000 1.228 45 I HN 0.707 nan 8.210 nan 0.000 0.443 46 A N 4.703 127.567 122.820 0.074 0.000 2.330 46 A HA 0.674 4.993 4.320 -0.001 0.000 0.327 46 A C -1.358 176.259 177.584 0.054 0.000 1.155 46 A CA -0.497 51.594 52.037 0.090 0.000 0.803 46 A CB 1.577 20.594 19.000 0.028 0.000 1.208 46 A HN 0.630 nan 8.150 nan 0.000 0.477 47 V N 3.651 123.600 119.914 0.059 0.000 2.447 47 V HA 0.727 4.847 4.120 -0.001 0.000 0.292 47 V C -3.090 173.029 176.094 0.042 0.000 1.021 47 V CA -1.670 60.611 62.300 -0.032 0.000 0.850 47 V CB 1.890 33.515 31.823 -0.330 0.000 1.005 47 V HN 0.720 nan 8.190 nan 0.000 0.426 48 P HA 0.982 nan 4.420 nan 0.000 0.288 48 P C -0.299 177.009 177.300 0.012 0.000 1.297 48 P CA -0.300 62.815 63.100 0.025 0.000 0.864 48 P CB 2.021 33.777 31.700 0.093 0.000 1.237 49 G N -1.105 107.714 108.800 0.031 0.000 2.321 49 G HA2 0.233 4.192 3.960 -0.001 0.000 0.339 49 G HA3 0.233 4.192 3.960 -0.001 0.000 0.339 49 G C -1.218 173.738 174.900 0.093 0.000 1.518 49 G CA -0.638 44.448 45.100 -0.023 0.000 0.994 49 G HN 0.331 nan 8.290 nan 0.000 0.668 50 S N -0.282 115.394 115.700 -0.039 0.000 2.584 50 S HA 0.480 4.950 4.470 -0.001 0.000 0.273 50 S C 1.253 175.855 174.600 0.003 0.000 1.311 50 S CA 0.215 58.446 58.200 0.052 0.000 1.034 50 S CB 0.718 63.804 63.200 -0.189 0.000 0.939 50 S HN 1.143 nan 8.310 nan 0.000 0.513 51 F N 1.792 121.821 119.950 0.132 0.000 2.456 51 F HA 0.124 4.651 4.527 -0.000 0.000 0.298 51 F C 1.518 177.352 175.800 0.057 0.000 1.104 51 F CA 0.434 58.428 58.000 -0.010 0.000 1.435 51 F CB -0.740 38.303 39.000 0.072 0.000 1.078 51 F HN 0.465 nan 8.300 nan 0.000 0.546 52 N N 1.165 119.686 118.700 -0.298 0.000 2.043 52 N HA -0.190 4.549 4.740 -0.001 0.000 0.193 52 N C 0.504 176.051 175.510 0.062 0.000 1.037 52 N CA 1.964 54.987 53.050 -0.045 0.000 0.851 52 N CB -0.436 38.100 38.487 0.081 0.000 1.027 52 N HN 0.370 nan 8.380 nan 0.000 0.422 53 D N 0.289 120.667 120.400 -0.037 0.000 2.363 53 D HA 0.070 4.709 4.640 -0.001 0.000 0.214 53 D C 1.270 177.442 176.300 -0.212 0.000 1.093 53 D CA 0.136 54.086 54.000 -0.083 0.000 0.837 53 D CB 0.141 40.895 40.800 -0.077 0.000 0.948 53 D HN 0.275 nan 8.370 nan 0.000 0.507 54 Q N -0.741 118.793 119.800 -0.442 0.000 2.378 54 Q HA 0.011 4.350 4.340 -0.001 0.000 0.205 54 Q C 0.328 175.920 176.000 -0.680 0.000 0.954 54 Q CA 0.765 56.139 55.803 -0.717 0.000 0.901 54 Q CB 0.220 28.290 28.738 -1.114 0.000 0.981 54 Q HN 0.309 nan 8.270 nan 0.000 0.483 55 F N -1.463 118.500 119.950 0.022 0.000 2.729 55 F HA 0.424 4.951 4.527 -0.001 0.000 0.315 55 F C 0.636 176.458 175.800 0.037 0.000 1.102 55 F CA -0.268 57.752 58.000 0.034 0.000 1.204 55 F CB 0.300 39.335 39.000 0.059 0.000 1.052 55 F HN -0.174 nan 8.300 nan 0.000 0.551 56 A N 1.345 124.242 122.820 0.129 0.000 2.640 56 A HA -0.255 4.065 4.320 -0.001 0.000 0.300 56 A C -0.019 177.639 177.584 0.123 0.000 1.499 56 A CA 1.294 53.386 52.037 0.091 0.000 0.759 56 A CB -1.884 17.155 19.000 0.065 0.000 1.048 56 A HN 0.473 nan 8.150 nan 0.000 0.450 57 D N -1.213 119.288 120.400 0.168 0.000 2.696 57 D HA 0.619 5.259 4.640 -0.001 0.000 0.251 57 D C 0.950 177.350 176.300 0.167 0.000 1.188 57 D CA 0.257 54.355 54.000 0.164 0.000 0.876 57 D CB 1.617 42.532 40.800 0.192 0.000 1.334 57 D HN 0.463 nan 8.370 nan 0.000 0.540 58 A N 3.998 126.897 122.820 0.131 0.000 1.877 58 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 58 A C 1.551 179.245 177.584 0.184 0.000 1.186 58 A CA 1.477 53.596 52.037 0.137 0.000 0.620 58 A CB -0.197 18.866 19.000 0.105 0.000 0.822 58 A HN 0.616 nan 8.150 nan 0.000 0.443 59 D N -0.047 120.456 120.400 0.173 0.000 2.149 59 D HA -0.141 4.499 4.640 -0.001 0.000 0.198 59 D C 1.786 178.254 176.300 0.280 0.000 0.990 59 D CA 1.255 55.375 54.000 0.199 0.000 0.839 59 D CB -0.309 40.582 40.800 0.151 0.000 0.948 59 D HN 0.560 nan 8.370 nan 0.000 0.460 60 I N 0.133 120.875 120.570 0.288 0.000 2.333 60 I HA -0.153 4.017 4.170 -0.001 0.000 0.246 60 I C 2.557 178.993 176.117 0.532 0.000 1.106 60 I CA 0.457 62.001 61.300 0.406 0.000 1.411 60 I CB -0.090 38.167 38.000 0.428 0.000 1.082 60 I HN -0.111 nan 8.210 nan 0.000 0.420 61 R N 1.385 122.114 120.500 0.382 0.000 2.083 61 R HA -0.156 4.183 4.340 -0.001 0.000 0.237 61 R C 1.280 177.830 176.300 0.417 0.000 1.137 61 R CA 1.765 58.054 56.100 0.315 0.000 0.951 61 R CB -0.076 30.322 30.300 0.164 0.000 0.851 61 R HN 0.345 nan 8.270 nan 0.000 0.434 62 N N -0.144 118.785 118.700 0.382 0.000 2.276 62 N HA -0.069 4.671 4.740 -0.001 0.000 0.212 62 N C -0.873 174.824 175.510 0.312 0.000 1.127 62 N CA -0.033 53.220 53.050 0.340 0.000 0.834 62 N CB 0.247 38.882 38.487 0.248 0.000 1.014 62 N HN 0.244 nan 8.380 nan 0.000 0.491 63 Y N 2.018 122.502 120.300 0.305 0.000 2.425 63 Y HA 0.294 4.844 4.550 -0.000 0.000 0.331 63 Y C -0.024 176.032 175.900 0.260 0.000 1.157 63 Y CA -0.636 57.635 58.100 0.284 0.000 1.372 63 Y CB 0.569 39.244 38.460 0.359 0.000 1.253 63 Y HN 0.061 nan 8.280 nan 0.000 0.536 64 A N 4.258 126.711 122.820 -0.610 0.000 2.374 64 A HA 0.887 5.207 4.320 -0.001 0.000 0.317 64 A C 0.074 177.154 177.584 -0.841 0.000 1.094 64 A CA 0.052 51.792 52.037 -0.495 0.000 0.765 64 A CB 1.121 19.979 19.000 -0.235 0.000 1.268 64 A HN 1.652 nan 8.150 nan 0.000 0.438 65 G N 1.077 109.657 108.800 -0.367 0.000 2.255 65 G HA2 0.056 4.015 3.960 -0.001 0.000 0.216 65 G HA3 0.056 4.015 3.960 -0.001 0.000 0.216 65 G C -1.374 173.590 174.900 0.106 0.000 1.307 65 G CA -0.630 44.371 45.100 -0.165 0.000 1.162 65 G HN 0.922 nan 8.290 nan 0.000 0.494 66 N N 0.386 119.216 118.700 0.216 0.000 2.443 66 N HA 0.650 5.390 4.740 -0.001 0.000 0.295 66 N C 0.193 175.819 175.510 0.195 0.000 1.076 66 N CA 0.219 53.365 53.050 0.161 0.000 0.919 66 N CB 1.885 40.404 38.487 0.054 0.000 1.176 66 N HN 1.365 nan 8.380 nan 0.000 0.487 67 V N -1.497 118.408 119.914 -0.015 0.000 2.960 67 V HA 0.751 4.871 4.120 -0.001 0.000 0.315 67 V C -1.341 174.605 176.094 -0.248 0.000 1.087 67 V CA -0.896 61.278 62.300 -0.210 0.000 0.982 67 V CB 1.748 33.286 31.823 -0.475 0.000 1.039 67 V HN 0.529 nan 8.190 nan 0.000 0.437 68 W N 1.512 122.629 121.300 -0.304 0.000 2.587 68 W HA 0.756 5.416 4.660 -0.000 0.000 0.324 68 W C -1.194 175.275 176.519 -0.084 0.000 1.040 68 W CA -0.396 56.942 57.345 -0.012 0.000 1.222 68 W CB 1.631 31.173 29.460 0.137 0.000 1.381 68 W HN 0.589 nan 8.180 nan 0.000 0.483 69 Y N 2.165 122.711 120.300 0.411 0.000 2.377 69 Y HA 0.469 5.019 4.550 -0.001 0.000 0.339 69 Y C 0.119 176.407 175.900 0.646 0.000 1.011 69 Y CA -0.984 57.427 58.100 0.518 0.000 1.093 69 Y CB 2.070 40.748 38.460 0.364 0.000 1.201 69 Y HN 0.327 nan 8.280 nan 0.000 0.455 70 Q N 3.778 124.052 119.800 0.790 0.000 2.340 70 Q HA 0.595 4.934 4.340 -0.001 0.000 0.276 70 Q C -1.568 174.659 176.000 0.379 0.000 1.048 70 Q CA -1.029 55.116 55.803 0.570 0.000 0.832 70 Q CB 2.660 31.610 28.738 0.353 0.000 1.373 70 Q HN 0.846 nan 8.270 nan 0.000 0.409 71 R N 2.434 122.979 120.500 0.075 0.000 2.594 71 R HA 0.344 4.683 4.340 -0.001 0.000 0.265 71 R C -1.516 174.646 176.300 -0.229 0.000 1.070 71 R CA -0.366 55.556 56.100 -0.297 0.000 0.909 71 R CB 1.839 31.417 30.300 -1.203 0.000 1.243 71 R HN 0.707 nan 8.270 nan 0.000 0.455 72 E N 1.627 121.707 120.200 -0.200 0.000 2.222 72 E HA 0.554 4.904 4.350 -0.001 0.000 0.272 72 E C -1.372 175.108 176.600 -0.200 0.000 0.982 72 E CA -1.045 55.252 56.400 -0.172 0.000 0.842 72 E CB 2.667 32.276 29.700 -0.151 0.000 1.144 72 E HN 0.278 nan 8.360 nan 0.000 0.397 73 V N 3.053 122.849 119.914 -0.197 0.000 2.924 73 V HA 0.315 4.434 4.120 -0.001 0.000 0.300 73 V C -1.797 174.197 176.094 -0.166 0.000 1.227 73 V CA -0.658 61.560 62.300 -0.137 0.000 0.954 73 V CB 1.232 32.998 31.823 -0.096 0.000 1.055 73 V HN 0.588 nan 8.190 nan 0.000 0.429 74 F N 6.053 125.964 119.950 -0.065 0.000 2.438 74 F HA 0.522 5.048 4.527 -0.002 0.000 0.356 74 F C 0.415 176.154 175.800 -0.101 0.000 1.099 74 F CA -0.033 57.925 58.000 -0.070 0.000 1.185 74 F CB 1.165 40.117 39.000 -0.081 0.000 1.115 74 F HN 0.305 nan 8.300 nan 0.000 0.526 75 I N 6.642 127.263 120.570 0.086 0.000 2.371 75 I HA 0.221 4.391 4.170 -0.001 0.000 0.290 75 I C -2.088 173.955 176.117 -0.124 0.000 1.028 75 I CA -2.264 59.031 61.300 -0.009 0.000 1.345 75 I CB 0.203 38.257 38.000 0.090 0.000 1.407 75 I HN 0.329 nan 8.210 nan 0.000 0.501 76 P HA 0.002 nan 4.420 nan 0.000 0.264 76 P C 0.195 177.301 177.300 -0.323 0.000 1.183 76 P CA -0.153 62.609 63.100 -0.563 0.000 0.763 76 P CB 0.352 31.314 31.700 -1.230 0.000 0.807 77 K N 2.019 122.314 120.400 -0.175 0.000 2.365 77 K HA -0.011 4.309 4.320 -0.001 0.000 0.199 77 K C 1.578 178.178 176.600 0.001 0.000 1.045 77 K CA 1.226 57.482 56.287 -0.052 0.000 0.962 77 K CB -0.636 31.841 32.500 -0.037 0.000 0.759 77 K HN 0.506 nan 8.250 nan 0.000 0.469 78 G N 0.352 109.136 108.800 -0.026 0.000 3.210 78 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.220 78 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.220 78 G C -0.084 175.020 174.900 0.340 0.000 1.200 78 G CA -0.411 44.752 45.100 0.106 0.000 0.834 78 G HN 0.280 nan 8.290 nan 0.000 0.524 79 W N -0.360 120.948 121.300 0.013 0.000 2.998 79 W HA 0.466 5.126 4.660 -0.000 0.000 0.336 79 W C 1.989 178.512 176.519 0.006 0.000 1.112 79 W CA -0.888 56.463 57.345 0.010 0.000 1.682 79 W CB -0.391 29.075 29.460 0.010 0.000 1.065 79 W HN 0.243 nan 8.180 nan 0.000 0.570 80 A N 1.067 124.011 122.820 0.207 0.000 1.893 80 A HA -0.260 4.060 4.320 -0.001 0.000 0.222 80 A C 2.307 179.937 177.584 0.076 0.000 1.309 80 A CA 3.045 55.152 52.037 0.118 0.000 0.681 80 A CB -1.330 17.721 19.000 0.084 0.000 0.842 80 A HN 0.277 nan 8.150 nan 0.000 0.468 81 G N -1.040 107.797 108.800 0.062 0.000 2.603 81 G HA2 0.227 4.186 3.960 -0.001 0.000 0.214 81 G HA3 0.227 4.186 3.960 -0.001 0.000 0.214 81 G C 0.719 175.628 174.900 0.014 0.000 1.140 81 G CA 0.494 45.613 45.100 0.033 0.000 0.800 81 G HN 0.654 nan 8.290 nan 0.000 0.533 82 Q N 0.446 120.253 119.800 0.011 0.000 2.443 82 Q HA 0.202 4.542 4.340 -0.001 0.000 0.232 82 Q C -0.029 175.928 176.000 -0.071 0.000 1.026 82 Q CA -0.528 55.249 55.803 -0.044 0.000 0.924 82 Q CB 0.821 29.500 28.738 -0.098 0.000 1.256 82 Q HN 0.364 nan 8.270 nan 0.000 0.519 83 R N 1.028 121.462 120.500 -0.110 0.000 2.308 83 R HA 0.467 4.807 4.340 -0.001 0.000 0.305 83 R C -0.841 175.325 176.300 -0.224 0.000 1.053 83 R CA -0.309 55.717 56.100 -0.123 0.000 0.957 83 R CB 0.240 30.488 30.300 -0.087 0.000 1.022 83 R HN 0.624 nan 8.270 nan 0.000 0.461 84 I N 4.870 125.329 120.570 -0.184 0.000 2.404 84 I HA 0.369 4.539 4.170 -0.001 0.000 0.293 84 I C -0.511 175.464 176.117 -0.237 0.000 0.992 84 I CA -0.929 60.236 61.300 -0.226 0.000 1.149 84 I CB 1.898 39.883 38.000 -0.025 0.000 1.315 84 I HN 0.391 nan 8.210 nan 0.000 0.446 85 V N 7.406 127.065 119.914 -0.425 0.000 2.841 85 V HA 0.595 4.714 4.120 -0.001 0.000 0.310 85 V C -1.804 174.085 176.094 -0.341 0.000 1.090 85 V CA -0.750 61.295 62.300 -0.425 0.000 0.930 85 V CB 2.275 33.723 31.823 -0.625 0.000 1.014 85 V HN 0.583 nan 8.190 nan 0.000 0.425 86 L N 6.462 127.630 121.223 -0.091 0.000 2.287 86 L HA 0.707 5.047 4.340 -0.001 0.000 0.287 86 L C -0.268 176.625 176.870 0.039 0.000 1.022 86 L CA 0.012 54.850 54.840 -0.003 0.000 0.814 86 L CB 1.163 43.275 42.059 0.088 0.000 1.217 86 L HN 0.884 nan 8.230 nan 0.000 0.420 87 R N 4.508 124.994 120.500 -0.025 0.000 2.670 87 R HA 0.520 4.859 4.340 -0.001 0.000 0.289 87 R C -1.823 174.233 176.300 -0.406 0.000 0.965 87 R CA -0.560 55.505 56.100 -0.058 0.000 0.899 87 R CB 1.156 31.527 30.300 0.119 0.000 1.173 87 R HN 0.564 nan 8.270 nan 0.000 0.456 88 F N 2.848 122.473 119.950 -0.542 0.000 2.449 88 F HA 0.224 4.750 4.527 -0.001 0.000 0.342 88 F C 0.919 176.418 175.800 -0.502 0.000 1.127 88 F CA -0.676 56.957 58.000 -0.612 0.000 0.975 88 F CB 1.934 40.309 39.000 -1.042 0.000 1.146 88 F HN 0.575 nan 8.300 nan 0.000 0.444 89 D N 2.381 122.693 120.400 -0.146 0.000 2.149 89 D HA 0.031 4.670 4.640 -0.001 0.000 0.198 89 D C 0.429 176.718 176.300 -0.017 0.000 0.990 89 D CA 1.232 55.184 54.000 -0.080 0.000 0.839 89 D CB 0.224 40.980 40.800 -0.074 0.000 0.948 89 D HN 0.474 nan 8.370 nan 0.000 0.460 90 A N -0.704 122.115 122.820 -0.002 0.000 2.573 90 A HA 0.483 4.803 4.320 -0.001 0.000 0.299 90 A C -1.552 176.040 177.584 0.014 0.000 1.060 90 A CA -0.624 51.444 52.037 0.053 0.000 0.736 90 A CB 1.284 20.329 19.000 0.074 0.000 1.280 90 A HN -0.125 nan 8.150 nan 0.000 0.401 91 V N 2.024 121.979 119.914 0.067 0.000 2.443 91 V HA 0.461 4.581 4.120 -0.001 0.000 0.293 91 V C 0.258 176.232 176.094 -0.200 0.000 1.021 91 V CA -0.381 61.861 62.300 -0.095 0.000 0.848 91 V CB 1.856 33.643 31.823 -0.059 0.000 0.998 91 V HN 0.921 nan 8.190 nan 0.000 0.424 92 T N 5.836 120.128 114.554 -0.436 0.000 2.738 92 T HA 0.313 4.663 4.350 -0.001 0.000 0.293 92 T C 0.601 175.031 174.700 -0.450 0.000 0.913 92 T CA 0.516 62.252 62.100 -0.607 0.000 1.103 92 T CB -0.325 68.011 68.868 -0.887 0.000 0.880 92 T HN 0.946 nan 8.240 nan 0.000 0.526 93 H N 1.370 120.330 119.070 -0.183 0.000 4.697 93 H HA -0.181 4.374 4.556 -0.001 0.000 0.066 93 H C -0.359 174.965 175.328 -0.007 0.000 0.621 93 H CA 1.560 57.559 56.048 -0.081 0.000 0.914 93 H CB -1.244 28.489 29.762 -0.047 0.000 0.413 93 H HN 0.715 nan 8.280 nan 0.000 0.811 94 Y N 1.115 121.406 120.300 -0.015 0.000 2.399 94 Y HA 0.555 5.104 4.550 -0.001 0.000 0.327 94 Y C -0.306 175.500 175.900 -0.157 0.000 1.111 94 Y CA 0.198 58.227 58.100 -0.119 0.000 1.047 94 Y CB 1.970 40.359 38.460 -0.117 0.000 1.259 94 Y HN 0.682 nan 8.280 nan 0.000 0.434 95 G N 5.532 113.744 108.800 -0.980 0.000 2.638 95 G HA2 0.539 4.499 3.960 -0.001 0.000 0.302 95 G HA3 0.539 4.499 3.960 -0.001 0.000 0.302 95 G C -2.241 171.994 174.900 -1.108 0.000 1.365 95 G CA -1.135 43.462 45.100 -0.839 0.000 0.987 95 G HN 0.685 nan 8.290 nan 0.000 0.495 96 K N 0.625 120.514 120.400 -0.851 0.000 2.426 96 K HA 0.766 5.086 4.320 -0.001 0.000 0.251 96 K C -1.560 174.501 176.600 -0.898 0.000 0.941 96 K CA -0.740 55.044 56.287 -0.839 0.000 0.808 96 K CB 2.672 34.709 32.500 -0.772 0.000 1.265 96 K HN 0.289 nan 8.250 nan 0.000 0.432 97 V N 2.581 121.997 119.914 -0.831 0.000 2.604 97 V HA 0.505 4.625 4.120 -0.001 0.000 0.305 97 V C -0.905 174.835 176.094 -0.590 0.000 1.043 97 V CA -0.721 61.292 62.300 -0.479 0.000 0.888 97 V CB 1.385 33.137 31.823 -0.119 0.000 0.995 97 V HN 0.714 nan 8.190 nan 0.000 0.429 98 W N 3.542 124.843 121.300 0.001 0.000 2.475 98 W HA 0.596 5.256 4.660 -0.001 0.000 0.320 98 W C -0.493 176.096 176.519 0.116 0.000 1.022 98 W CA -0.758 56.568 57.345 -0.031 0.000 1.240 98 W CB 1.977 31.358 29.460 -0.133 0.000 1.328 98 W HN 0.463 nan 8.180 nan 0.000 0.439 99 V N 5.969 126.037 119.914 0.256 0.000 2.465 99 V HA 0.240 4.360 4.120 -0.001 0.000 0.279 99 V C 0.862 177.106 176.094 0.250 0.000 1.045 99 V CA 0.301 62.743 62.300 0.238 0.000 0.938 99 V CB 0.938 32.871 31.823 0.184 0.000 0.986 99 V HN 0.777 nan 8.190 nan 0.000 0.467 100 N N 5.213 124.055 118.700 0.236 0.000 1.366 100 N HA -0.290 4.449 4.740 -0.001 0.000 0.141 100 N C 0.711 176.426 175.510 0.341 0.000 0.460 100 N CA 2.779 55.962 53.050 0.222 0.000 1.090 100 N CB -0.767 37.815 38.487 0.157 0.000 1.396 100 N HN 0.913 nan 8.380 nan 0.000 0.443 101 N N 0.766 119.657 118.700 0.319 0.000 2.187 101 N HA 0.087 4.826 4.740 -0.001 0.000 0.212 101 N C -0.557 175.176 175.510 0.373 0.000 1.152 101 N CA 0.033 53.360 53.050 0.462 0.000 0.872 101 N CB 0.584 39.264 38.487 0.321 0.000 1.025 101 N HN 0.442 nan 8.380 nan 0.000 0.514 102 Q N 1.596 121.521 119.800 0.208 0.000 2.360 102 Q HA 0.151 4.490 4.340 -0.001 0.000 0.254 102 Q C -0.555 175.388 176.000 -0.096 0.000 0.975 102 Q CA -0.211 55.588 55.803 -0.006 0.000 0.912 102 Q CB 0.621 29.239 28.738 -0.201 0.000 1.212 102 Q HN 0.051 nan 8.270 nan 0.000 0.452 103 E N 3.862 123.969 120.200 -0.156 0.000 2.220 103 E HA 0.058 4.407 4.350 -0.001 0.000 0.272 103 E C 0.160 176.540 176.600 -0.367 0.000 1.099 103 E CA 0.015 56.181 56.400 -0.391 0.000 0.907 103 E CB 0.698 30.146 29.700 -0.419 0.000 1.022 103 E HN 0.701 nan 8.360 nan 0.000 0.428 104 V N 1.886 121.594 119.914 -0.344 0.000 3.621 104 V HA 0.376 4.496 4.120 -0.001 0.000 0.263 104 V C 0.594 176.593 176.094 -0.159 0.000 1.272 104 V CA 0.021 62.185 62.300 -0.225 0.000 1.080 104 V CB 0.075 31.828 31.823 -0.117 0.000 0.816 104 V HN 0.510 nan 8.190 nan 0.000 0.451 105 M N 0.059 119.505 119.600 -0.256 0.000 2.520 105 M HA 0.636 5.115 4.480 -0.001 0.000 0.280 105 M C -1.487 174.602 176.300 -0.352 0.000 1.232 105 M CA -0.153 55.025 55.300 -0.204 0.000 0.892 105 M CB 3.455 36.018 32.600 -0.061 0.000 1.728 105 M HN 0.141 nan 8.290 nan 0.000 0.475 106 E N 0.749 120.760 120.200 -0.314 0.000 2.352 106 E HA 0.460 4.810 4.350 -0.001 0.000 0.280 106 E C -1.979 174.364 176.600 -0.427 0.000 0.930 106 E CA -0.688 55.467 56.400 -0.410 0.000 0.765 106 E CB 2.975 32.555 29.700 -0.199 0.000 1.219 106 E HN 0.708 nan 8.360 nan 0.000 0.434 107 H N 1.050 119.656 119.070 -0.773 0.000 3.123 107 H HA 0.221 4.777 4.556 -0.001 0.000 0.346 107 H C -1.546 173.526 175.328 -0.425 0.000 1.138 107 H CA -0.434 55.178 56.048 -0.727 0.000 1.273 107 H CB 1.311 30.163 29.762 -1.516 0.000 1.926 107 H HN 0.163 nan 8.280 nan 0.000 0.524 108 Q N 2.415 121.787 119.800 -0.713 0.000 2.342 108 Q HA 0.566 4.906 4.340 -0.001 0.000 0.267 108 Q C -0.524 175.162 176.000 -0.523 0.000 1.038 108 Q CA -0.125 55.451 55.803 -0.378 0.000 0.832 108 Q CB 2.183 30.830 28.738 -0.153 0.000 1.323 108 Q HN 1.098 nan 8.270 nan 0.000 0.448 109 G N 0.379 109.095 108.800 -0.140 0.000 3.224 109 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.684 109 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.684 109 G C 0.409 175.396 174.900 0.145 0.000 1.180 109 G CA -0.375 44.754 45.100 0.048 0.000 1.099 109 G HN 0.718 nan 8.290 nan 0.000 0.476 110 G N 0.140 108.942 108.800 0.002 0.000 2.848 110 G HA2 0.272 4.231 3.960 -0.001 0.000 0.208 110 G HA3 0.272 4.231 3.960 -0.001 0.000 0.208 110 G C 0.721 175.296 174.900 -0.542 0.000 1.152 110 G CA 1.133 46.015 45.100 -0.363 0.000 0.789 110 G HN 0.772 nan 8.290 nan 0.000 0.531 111 Y N 0.308 120.728 120.300 0.201 0.000 2.675 111 Y HA 0.256 4.806 4.550 -0.001 0.000 0.248 111 Y C 0.909 176.934 175.900 0.209 0.000 1.161 111 Y CA -0.520 57.697 58.100 0.194 0.000 1.203 111 Y CB 0.202 38.801 38.460 0.231 0.000 1.262 111 Y HN 0.125 nan 8.280 nan 0.000 0.544 112 T N -2.185 112.567 114.554 0.330 0.000 2.908 112 T HA 0.621 4.971 4.350 -0.001 0.000 0.290 112 T C -3.114 171.698 174.700 0.186 0.000 1.034 112 T CA -2.785 59.482 62.100 0.277 0.000 1.010 112 T CB 2.658 71.716 68.868 0.316 0.000 1.068 112 T HN -0.323 nan 8.240 nan 0.000 0.481 113 P HA 0.554 nan 4.420 nan 0.000 0.276 113 P C -1.041 176.299 177.300 0.068 0.000 1.244 113 P CA -0.582 62.530 63.100 0.020 0.000 0.801 113 P CB 0.149 31.861 31.700 0.020 0.000 1.006 114 F N -1.608 118.266 119.950 -0.127 0.000 2.604 114 F HA 0.633 5.159 4.527 -0.001 0.000 0.316 114 F C -0.963 174.877 175.800 0.067 0.000 1.136 114 F CA -1.067 56.872 58.000 -0.103 0.000 0.989 114 F CB 1.730 40.537 39.000 -0.321 0.000 1.258 114 F HN 0.306 nan 8.300 nan 0.000 0.451 115 E N 2.454 122.762 120.200 0.181 0.000 2.314 115 E HA 0.865 5.214 4.350 -0.001 0.000 0.272 115 E C -1.845 174.859 176.600 0.173 0.000 0.884 115 E CA -1.480 55.022 56.400 0.170 0.000 0.753 115 E CB 2.496 32.337 29.700 0.233 0.000 1.213 115 E HN 1.024 nan 8.360 nan 0.000 0.432 116 A N 2.329 125.233 122.820 0.140 0.000 2.414 116 A HA 0.380 4.699 4.320 -0.001 0.000 0.306 116 A C -1.135 176.492 177.584 0.070 0.000 1.054 116 A CA -0.881 51.226 52.037 0.117 0.000 0.724 116 A CB 1.676 20.753 19.000 0.129 0.000 1.267 116 A HN 0.709 nan 8.150 nan 0.000 0.418 117 D N 1.920 122.360 120.400 0.066 0.000 2.382 117 D HA 0.214 4.854 4.640 -0.001 0.000 0.259 117 D C 0.805 177.170 176.300 0.108 0.000 1.224 117 D CA 0.592 54.609 54.000 0.028 0.000 0.894 117 D CB 1.081 41.894 40.800 0.021 0.000 1.127 117 D HN 0.714 nan 8.370 nan 0.000 0.487 118 V N 1.244 121.205 119.914 0.080 0.000 3.159 118 V HA 0.131 4.250 4.120 -0.001 0.000 0.333 118 V C 1.505 177.607 176.094 0.015 0.000 1.424 118 V CA -0.042 62.387 62.300 0.214 0.000 1.125 118 V CB -0.109 31.865 31.823 0.251 0.000 1.075 118 V HN 0.424 nan 8.190 nan 0.000 0.482 119 T N 1.987 116.480 114.554 -0.101 0.000 2.665 119 T HA -0.091 4.259 4.350 -0.001 0.000 0.268 119 T C -0.160 174.410 174.700 -0.216 0.000 1.035 119 T CA 2.612 64.640 62.100 -0.120 0.000 1.151 119 T CB -1.325 67.480 68.868 -0.105 0.000 0.862 119 T HN 0.546 nan 8.240 nan 0.000 0.438 120 P HA -0.037 nan 4.420 nan 0.000 0.220 120 P C 0.435 177.491 177.300 -0.407 0.000 1.148 120 P CA 0.985 63.769 63.100 -0.527 0.000 0.803 120 P CB -0.235 30.978 31.700 -0.812 0.000 0.782 121 Y N -2.398 117.933 120.300 0.052 0.000 2.485 121 Y HA 0.324 4.874 4.550 -0.001 0.000 0.260 121 Y C 0.687 176.626 175.900 0.065 0.000 1.173 121 Y CA -0.553 57.585 58.100 0.063 0.000 1.252 121 Y CB -0.239 38.264 38.460 0.072 0.000 1.123 121 Y HN -0.299 nan 8.280 nan 0.000 0.524 122 V N 1.954 121.934 119.914 0.109 0.000 2.656 122 V HA 0.377 4.496 4.120 -0.001 0.000 0.307 122 V C -0.402 175.733 176.094 0.068 0.000 1.051 122 V CA -1.218 61.143 62.300 0.101 0.000 0.893 122 V CB 2.575 34.464 31.823 0.110 0.000 0.999 122 V HN 0.046 nan 8.190 nan 0.000 0.426 123 I N 3.879 124.492 120.570 0.071 0.000 2.339 123 I HA 0.380 4.550 4.170 -0.001 0.000 0.290 123 I C 1.433 177.596 176.117 0.077 0.000 0.994 123 I CA -0.356 60.982 61.300 0.064 0.000 1.191 123 I CB 1.869 39.902 38.000 0.055 0.000 1.343 123 I HN 0.787 nan 8.210 nan 0.000 0.458 124 A N 5.501 128.373 122.820 0.088 0.000 1.881 124 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 124 A C 2.186 179.819 177.584 0.081 0.000 1.215 124 A CA 2.466 54.563 52.037 0.100 0.000 0.648 124 A CB -1.272 17.791 19.000 0.104 0.000 0.832 124 A HN 0.909 nan 8.150 nan 0.000 0.455 125 G N -0.809 108.037 108.800 0.076 0.000 2.462 125 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.220 125 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.220 125 G C 1.077 176.075 174.900 0.164 0.000 1.121 125 G CA 0.965 46.120 45.100 0.092 0.000 0.758 125 G HN 0.454 nan 8.290 nan 0.000 0.559 126 K N -0.257 120.216 120.400 0.120 0.000 2.526 126 K HA 0.500 4.819 4.320 -0.001 0.000 0.256 126 K C -0.354 176.197 176.600 -0.081 0.000 1.035 126 K CA -0.491 55.838 56.287 0.070 0.000 1.011 126 K CB 0.965 33.478 32.500 0.021 0.000 1.343 126 K HN 0.041 nan 8.250 nan 0.000 0.510 127 S N 0.342 115.849 115.700 -0.321 0.000 2.482 127 S HA 0.518 4.988 4.470 -0.001 0.000 0.303 127 S C -0.904 173.551 174.600 -0.241 0.000 1.091 127 S CA -0.745 57.130 58.200 -0.542 0.000 1.057 127 S CB 0.753 63.327 63.200 -1.044 0.000 1.031 127 S HN 0.339 nan 8.310 nan 0.000 0.485 128 V N 2.960 122.777 119.914 -0.161 0.000 2.680 128 V HA 0.692 4.812 4.120 -0.001 0.000 0.309 128 V C -0.255 175.819 176.094 -0.032 0.000 1.052 128 V CA -1.214 61.059 62.300 -0.045 0.000 0.908 128 V CB 1.545 33.386 31.823 0.030 0.000 1.001 128 V HN 0.983 nan 8.190 nan 0.000 0.431 129 R N 3.921 124.437 120.500 0.027 0.000 2.202 129 R HA 0.593 4.933 4.340 -0.001 0.000 0.334 129 R C -0.909 175.482 176.300 0.152 0.000 1.036 129 R CA -0.503 55.633 56.100 0.061 0.000 0.878 129 R CB 0.600 30.947 30.300 0.079 0.000 1.067 129 R HN 0.875 nan 8.270 nan 0.000 0.457 130 I N 4.069 124.726 120.570 0.144 0.000 2.331 130 I HA 0.212 4.382 4.170 -0.001 0.000 0.292 130 I C -0.153 176.220 176.117 0.428 0.000 0.998 130 I CA -0.333 61.132 61.300 0.274 0.000 1.267 130 I CB 1.993 40.134 38.000 0.235 0.000 1.386 130 I HN 0.572 nan 8.210 nan 0.000 0.476 131 T N 5.707 120.597 114.554 0.561 0.000 2.841 131 T HA 0.583 4.932 4.350 -0.001 0.000 0.283 131 T C -0.488 174.671 174.700 0.764 0.000 1.000 131 T CA -0.505 62.029 62.100 0.723 0.000 0.977 131 T CB 2.173 71.517 68.868 0.793 0.000 0.979 131 T HN 0.210 nan 8.240 nan 0.000 0.446 132 V N 1.733 122.059 119.914 0.686 0.000 2.577 132 V HA 0.433 4.553 4.120 -0.001 0.000 0.303 132 V C -0.212 176.025 176.094 0.238 0.000 1.042 132 V CA -1.043 61.475 62.300 0.364 0.000 0.872 132 V CB 1.706 33.632 31.823 0.173 0.000 0.998 132 V HN 1.091 nan 8.190 nan 0.000 0.423 133 C N 6.494 125.786 119.300 -0.013 0.000 2.246 133 C HA 0.730 5.190 4.460 -0.001 0.000 0.329 133 C C 0.046 174.895 174.990 -0.235 0.000 1.221 133 C CA -0.149 58.602 59.018 -0.445 0.000 1.697 133 C CB -0.364 27.117 27.740 -0.432 0.000 2.312 133 C HN 0.719 nan 8.230 nan 0.000 0.509 134 V N 7.025 126.863 119.914 -0.127 0.000 2.394 134 V HA 0.401 4.521 4.120 -0.001 0.000 0.282 134 V C 0.009 176.163 176.094 0.101 0.000 1.031 134 V CA -0.261 62.049 62.300 0.016 0.000 0.881 134 V CB 1.591 33.507 31.823 0.155 0.000 0.982 134 V HN 0.901 nan 8.190 nan 0.000 0.451 135 N N 2.901 121.712 118.700 0.186 0.000 2.321 135 N HA 0.369 5.109 4.740 -0.001 0.000 0.299 135 N C 0.445 176.092 175.510 0.228 0.000 1.048 135 N CA -0.593 52.574 53.050 0.194 0.000 0.836 135 N CB 1.423 40.011 38.487 0.169 0.000 1.269 135 N HN 0.761 nan 8.380 nan 0.000 0.486 136 N N 0.952 119.786 118.700 0.223 0.000 2.171 136 N HA 0.097 4.836 4.740 -0.001 0.000 0.212 136 N C -0.897 174.689 175.510 0.127 0.000 1.184 136 N CA -0.400 52.846 53.050 0.327 0.000 0.888 136 N CB 0.473 39.172 38.487 0.353 0.000 1.038 136 N HN 0.463 nan 8.380 nan 0.000 0.517 137 E N 1.421 121.610 120.200 -0.018 0.000 2.392 137 E HA 0.173 4.522 4.350 -0.001 0.000 0.264 137 E C -0.542 175.906 176.600 -0.253 0.000 1.024 137 E CA 0.143 56.460 56.400 -0.138 0.000 0.903 137 E CB 1.424 31.047 29.700 -0.128 0.000 0.963 137 E HN 0.272 nan 8.360 nan 0.000 0.432 138 L N 2.873 123.914 121.223 -0.303 0.000 2.342 138 L HA 0.440 4.779 4.340 -0.001 0.000 0.271 138 L C -0.054 176.636 176.870 -0.300 0.000 1.008 138 L CA -0.962 53.663 54.840 -0.359 0.000 0.818 138 L CB 1.387 43.178 42.059 -0.446 0.000 1.296 138 L HN 0.639 nan 8.230 nan 0.000 0.427 139 N N -0.697 117.843 118.700 -0.268 0.000 3.343 139 N HA 0.277 5.016 4.740 -0.001 0.000 0.330 139 N C -0.127 175.251 175.510 -0.220 0.000 1.560 139 N CA -0.846 52.068 53.050 -0.226 0.000 0.752 139 N CB 0.302 38.737 38.487 -0.087 0.000 1.863 139 N HN 0.514 nan 8.380 nan 0.000 0.636 140 W N -0.922 120.378 121.300 -0.000 0.000 2.467 140 W HA 0.071 4.731 4.660 -0.001 0.000 0.275 140 W C 1.293 177.847 176.519 0.059 0.000 1.239 140 W CA 0.414 57.782 57.345 0.039 0.000 1.266 140 W CB 0.134 29.625 29.460 0.052 0.000 1.112 140 W HN 0.485 nan 8.180 nan 0.000 0.576 141 Q N -0.682 119.258 119.800 0.233 0.000 2.444 141 Q HA 0.075 4.414 4.340 -0.001 0.000 0.206 141 Q C 0.574 176.636 176.000 0.103 0.000 0.948 141 Q CA 0.648 56.555 55.803 0.173 0.000 0.946 141 Q CB -0.036 28.767 28.738 0.108 0.000 1.027 141 Q HN -0.142 nan 8.270 nan 0.000 0.513 142 T N 0.393 114.964 114.554 0.029 0.000 2.909 142 T HA 0.345 4.695 4.350 -0.001 0.000 0.286 142 T C -0.005 174.673 174.700 -0.036 0.000 1.002 142 T CA -0.346 61.724 62.100 -0.050 0.000 1.074 142 T CB 0.636 69.403 68.868 -0.170 0.000 0.984 142 T HN 0.023 nan 8.240 nan 0.000 0.495 143 I N 5.288 125.848 120.570 -0.016 0.000 2.692 143 I HA 0.307 4.477 4.170 -0.001 0.000 0.285 143 I C -2.515 173.624 176.117 0.038 0.000 1.191 143 I CA -2.091 59.219 61.300 0.018 0.000 1.128 143 I CB -0.067 37.985 38.000 0.086 0.000 1.585 143 I HN 0.288 nan 8.210 nan 0.000 0.558 144 P HA 0.518 nan 4.420 nan 0.000 0.298 144 P C -2.680 174.443 177.300 -0.296 0.000 1.341 144 P CA -1.950 61.029 63.100 -0.203 0.000 1.032 144 P CB 1.549 33.100 31.700 -0.249 0.000 1.386 145 P HA 0.300 nan 4.420 nan 0.000 0.270 145 P C -0.167 176.768 177.300 -0.608 0.000 1.223 145 P CA 0.614 63.443 63.100 -0.452 0.000 0.785 145 P CB 0.559 31.979 31.700 -0.467 0.000 0.923 146 G N 0.207 108.543 108.800 -0.774 0.000 2.548 146 G HA2 0.631 4.590 3.960 -0.001 0.000 0.301 146 G HA3 0.631 4.590 3.960 -0.001 0.000 0.301 146 G C -1.798 172.685 174.900 -0.694 0.000 1.349 146 G CA -0.831 43.769 45.100 -0.833 0.000 0.792 146 G HN 0.423 nan 8.290 nan 0.000 0.481 147 M N 0.766 120.086 119.600 -0.467 0.000 2.322 147 M HA 0.459 4.938 4.480 -0.001 0.000 0.286 147 M C -0.627 175.576 176.300 -0.162 0.000 1.111 147 M CA -0.989 54.169 55.300 -0.236 0.000 0.941 147 M CB 2.296 34.849 32.600 -0.078 0.000 1.671 147 M HN 0.730 nan 8.290 nan 0.000 0.470 148 V N 1.890 121.735 119.914 -0.114 0.000 2.398 148 V HA 0.652 4.772 4.120 -0.001 0.000 0.286 148 V C -0.901 175.161 176.094 -0.053 0.000 1.026 148 V CA -0.454 61.790 62.300 -0.092 0.000 0.868 148 V CB 1.283 33.045 31.823 -0.102 0.000 0.982 148 V HN 0.762 nan 8.190 nan 0.000 0.443 149 I N 5.170 125.713 120.570 -0.045 0.000 2.291 149 I HA 0.331 4.501 4.170 -0.001 0.000 0.290 149 I C 0.756 176.858 176.117 -0.025 0.000 1.050 149 I CA 0.372 61.657 61.300 -0.024 0.000 1.245 149 I CB 1.490 39.480 38.000 -0.017 0.000 1.405 149 I HN 0.722 nan 8.210 nan 0.000 0.478 150 T N 4.841 119.383 114.554 -0.020 0.000 2.997 150 T HA 0.166 4.516 4.350 -0.001 0.000 0.311 150 T C -0.015 174.681 174.700 -0.007 0.000 1.079 150 T CA -0.837 61.252 62.100 -0.017 0.000 0.982 150 T CB -0.646 68.211 68.868 -0.018 0.000 1.032 150 T HN 0.562 nan 8.240 nan 0.000 0.581 151 D N 1.560 121.957 120.400 -0.004 0.000 2.390 151 D HA -0.068 4.571 4.640 -0.001 0.000 0.236 151 D C 1.322 177.624 176.300 0.003 0.000 1.189 151 D CA -0.471 53.530 54.000 0.001 0.000 0.887 151 D CB 0.828 41.630 40.800 0.004 0.000 1.198 151 D HN 0.516 nan 8.370 nan 0.000 0.444 152 E N 0.778 120.981 120.200 0.005 0.000 2.233 152 E HA -0.341 4.009 4.350 -0.001 0.000 0.199 152 E C 1.007 177.611 176.600 0.007 0.000 1.004 152 E CA 1.463 57.866 56.400 0.006 0.000 0.819 152 E CB -0.462 29.242 29.700 0.006 0.000 0.738 152 E HN 0.381 nan 8.360 nan 0.000 0.478 153 N N 0.413 119.119 118.700 0.009 0.000 2.453 153 N HA -0.014 4.725 4.740 -0.001 0.000 0.183 153 N C 1.114 176.631 175.510 0.012 0.000 1.041 153 N CA 1.350 54.407 53.050 0.012 0.000 0.900 153 N CB 0.269 38.765 38.487 0.015 0.000 0.961 153 N HN 0.517 nan 8.380 nan 0.000 0.443 154 G N 0.156 108.961 108.800 0.009 0.000 2.131 154 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.223 154 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.223 154 G C 0.070 174.975 174.900 0.009 0.000 0.990 154 G CA -0.043 45.062 45.100 0.008 0.000 0.671 154 G HN 0.378 nan 8.290 nan 0.000 0.521 155 K N 1.035 121.441 120.400 0.010 0.000 2.211 155 K HA 0.434 4.753 4.320 -0.001 0.000 0.275 155 K C 0.397 176.991 176.600 -0.009 0.000 1.024 155 K CA -0.720 55.573 56.287 0.010 0.000 0.887 155 K CB 0.452 32.966 32.500 0.023 0.000 1.084 155 K HN 0.164 nan 8.250 nan 0.000 0.463 156 K N 4.052 124.433 120.400 -0.031 0.000 2.234 156 K HA 0.258 4.577 4.320 -0.001 0.000 0.282 156 K C -0.506 176.058 176.600 -0.060 0.000 1.039 156 K CA -0.609 55.644 56.287 -0.058 0.000 0.928 156 K CB 1.109 33.551 32.500 -0.096 0.000 1.039 156 K HN 0.293 nan 8.250 nan 0.000 0.470 157 K N 2.931 123.300 120.400 -0.053 0.000 2.463 157 K HA 0.149 4.469 4.320 -0.001 0.000 0.255 157 K C -0.710 175.851 176.600 -0.064 0.000 0.942 157 K CA -0.901 55.359 56.287 -0.046 0.000 0.814 157 K CB 2.105 34.589 32.500 -0.027 0.000 1.122 157 K HN 0.446 nan 8.250 nan 0.000 0.425 158 Q N 1.554 121.314 119.800 -0.067 0.000 2.288 158 Q HA 0.203 4.543 4.340 -0.001 0.000 0.258 158 Q C -0.748 175.224 176.000 -0.047 0.000 0.957 158 Q CA 0.193 55.949 55.803 -0.077 0.000 0.919 158 Q CB 1.121 29.801 28.738 -0.096 0.000 1.185 158 Q HN 0.511 nan 8.270 nan 0.000 0.408 159 S N 4.641 120.274 115.700 -0.113 0.000 2.502 159 S HA 0.809 5.278 4.470 -0.001 0.000 0.304 159 S C -1.554 172.808 174.600 -0.396 0.000 1.097 159 S CA -0.501 57.570 58.200 -0.214 0.000 1.045 159 S CB 0.222 63.324 63.200 -0.164 0.000 1.019 159 S HN 0.571 nan 8.310 nan 0.000 0.481 160 Y N 1.197 121.066 120.300 -0.718 0.000 2.689 160 Y HA 0.724 5.274 4.550 -0.001 0.000 0.333 160 Y C -0.818 174.535 175.900 -0.911 0.000 1.190 160 Y CA -1.327 56.085 58.100 -1.146 0.000 1.063 160 Y CB 0.575 38.553 38.460 -0.803 0.000 1.294 160 Y HN 0.383 nan 8.280 nan 0.000 0.466 161 F N 0.621 120.493 119.950 -0.130 0.000 2.688 161 F HA 0.265 4.792 4.527 -0.001 0.000 0.310 161 F C 0.546 176.325 175.800 -0.035 0.000 1.098 161 F CA -0.907 57.020 58.000 -0.123 0.000 1.228 161 F CB -0.410 38.551 39.000 -0.065 0.000 1.042 161 F HN 0.594 nan 8.300 nan 0.000 0.557 162 H N -1.941 117.135 119.070 0.010 0.000 2.630 162 H HA 0.402 4.957 4.556 -0.001 0.000 0.343 162 H C 0.121 175.426 175.328 -0.039 0.000 1.232 162 H CA -0.648 55.373 56.048 -0.045 0.000 1.294 162 H CB 1.080 30.704 29.762 -0.229 0.000 1.746 162 H HN -0.143 nan 8.280 nan 0.000 0.593 163 D N 0.259 120.770 120.400 0.186 0.000 2.144 163 D HA 0.001 4.641 4.640 -0.001 0.000 0.207 163 D C 0.650 177.193 176.300 0.405 0.000 0.970 163 D CA 0.420 54.641 54.000 0.368 0.000 0.853 163 D CB -0.086 41.144 40.800 0.716 0.000 1.007 163 D HN 0.430 nan 8.370 nan 0.000 0.469 164 F N -0.104 120.185 119.950 0.565 0.000 2.490 164 F HA 0.231 4.758 4.527 -0.001 0.000 0.336 164 F C 0.426 176.466 175.800 0.400 0.000 1.178 164 F CA -1.310 56.965 58.000 0.458 0.000 1.301 164 F CB -0.188 38.860 39.000 0.081 0.000 1.175 164 F HN -0.216 nan 8.300 nan 0.000 0.593 165 F N 2.034 122.171 119.950 0.311 0.000 2.506 165 F HA 0.126 4.653 4.527 -0.001 0.000 0.351 165 F C 0.960 176.739 175.800 -0.035 0.000 1.136 165 F CA -0.288 57.722 58.000 0.018 0.000 1.298 165 F CB 0.337 39.136 39.000 -0.336 0.000 1.145 165 F HN 0.627 nan 8.300 nan 0.000 0.593 166 N N 4.491 122.684 118.700 -0.845 0.000 3.243 166 N HA -0.006 4.734 4.740 -0.001 0.000 0.310 166 N C -1.273 174.115 175.510 -0.203 0.000 1.313 166 N CA -0.030 52.685 53.050 -0.557 0.000 1.204 166 N CB -0.895 37.026 38.487 -0.943 0.000 1.483 166 N HN 0.371 nan 8.380 nan 0.000 0.553 167 Y N 0.478 120.917 120.300 0.231 0.000 2.712 167 Y HA 0.223 4.773 4.550 -0.001 0.000 0.333 167 Y C 1.026 177.005 175.900 0.131 0.000 1.225 167 Y CA 0.058 58.282 58.100 0.208 0.000 1.499 167 Y CB 0.322 38.842 38.460 0.100 0.000 1.288 167 Y HN 0.309 nan 8.280 nan 0.000 0.575 168 A N 1.438 124.386 122.820 0.214 0.000 2.483 168 A HA 0.955 5.274 4.320 -0.001 0.000 0.286 168 A C 0.173 177.840 177.584 0.140 0.000 1.207 168 A CA -0.192 51.883 52.037 0.063 0.000 0.764 168 A CB 1.330 20.446 19.000 0.193 0.000 1.341 168 A HN 1.433 nan 8.150 nan 0.000 0.428 169 G N -1.494 107.394 108.800 0.147 0.000 2.422 169 G HA2 0.178 4.137 3.960 -0.001 0.000 0.607 169 G HA3 0.178 4.137 3.960 -0.001 0.000 0.607 169 G C -0.772 173.971 174.900 -0.262 0.000 1.270 169 G CA -0.403 44.877 45.100 0.300 0.000 0.992 169 G HN 1.150 nan 8.290 nan 0.000 0.499 170 I N 1.567 121.984 120.570 -0.254 0.000 2.256 170 I HA 0.242 4.412 4.170 -0.001 0.000 0.294 170 I C 1.242 177.287 176.117 -0.120 0.000 1.127 170 I CA -0.241 60.848 61.300 -0.352 0.000 1.247 170 I CB 0.211 37.847 38.000 -0.608 0.000 1.460 170 I HN 0.626 nan 8.210 nan 0.000 0.511 171 H N 4.748 123.763 119.070 -0.091 0.000 2.529 171 H HA 0.187 4.742 4.556 -0.001 0.000 0.277 171 H C 0.666 175.987 175.328 -0.011 0.000 0.999 171 H CA 0.287 56.299 56.048 -0.060 0.000 1.256 171 H CB 0.416 30.137 29.762 -0.068 0.000 1.402 171 H HN 0.490 nan 8.280 nan 0.000 0.566 172 R N -0.079 120.474 120.500 0.089 0.000 2.922 172 R HA 0.347 4.687 4.340 -0.001 0.000 0.256 172 R C -0.374 175.931 176.300 0.007 0.000 1.138 172 R CA -0.879 55.258 56.100 0.062 0.000 0.995 172 R CB 1.505 31.823 30.300 0.029 0.000 1.226 172 R HN -0.061 nan 8.270 nan 0.000 0.481 173 S N 0.716 116.409 115.700 -0.012 0.000 2.558 173 S HA 0.049 4.519 4.470 -0.001 0.000 0.291 173 S C -0.245 174.301 174.600 -0.090 0.000 1.306 173 S CA -0.350 57.836 58.200 -0.023 0.000 1.056 173 S CB 0.699 63.879 63.200 -0.034 0.000 0.836 173 S HN 0.335 nan 8.310 nan 0.000 0.504 174 V N 5.836 125.692 119.914 -0.096 0.000 2.513 174 V HA 0.833 4.952 4.120 -0.001 0.000 0.299 174 V C -0.756 175.248 176.094 -0.149 0.000 1.035 174 V CA -0.872 61.257 62.300 -0.286 0.000 0.889 174 V CB 1.274 32.898 31.823 -0.331 0.000 0.988 174 V HN 0.924 nan 8.190 nan 0.000 0.440 175 M N 6.086 125.568 119.600 -0.198 0.000 2.365 175 M HA 0.584 5.063 4.480 -0.001 0.000 0.287 175 M C -1.914 174.413 176.300 0.046 0.000 1.154 175 M CA -0.634 54.655 55.300 -0.018 0.000 0.941 175 M CB 1.962 34.578 32.600 0.027 0.000 1.704 175 M HN 0.398 nan 8.290 nan 0.000 0.479 176 L N 3.736 125.035 121.223 0.127 0.000 2.395 176 L HA 0.650 4.990 4.340 -0.001 0.000 0.269 176 L C -0.820 176.221 176.870 0.284 0.000 1.133 176 L CA -0.506 54.444 54.840 0.183 0.000 0.812 176 L CB 0.728 42.961 42.059 0.290 0.000 1.125 176 L HN 0.851 nan 8.230 nan 0.000 0.452 177 Y N -0.344 119.939 120.300 -0.027 0.000 2.655 177 Y HA 0.636 5.186 4.550 -0.001 0.000 0.336 177 Y C -0.841 174.746 175.900 -0.521 0.000 1.154 177 Y CA -1.095 56.883 58.100 -0.202 0.000 1.055 177 Y CB 1.617 40.012 38.460 -0.109 0.000 1.295 177 Y HN 0.273 nan 8.280 nan 0.000 0.465 178 T N 2.037 116.270 114.554 -0.534 0.000 2.807 178 T HA 0.586 4.936 4.350 -0.001 0.000 0.279 178 T C -0.808 173.727 174.700 -0.276 0.000 0.993 178 T CA -0.453 61.203 62.100 -0.740 0.000 0.970 178 T CB 1.089 69.210 68.868 -1.245 0.000 0.950 178 T HN 0.905 nan 8.240 nan 0.000 0.441 179 T N 2.306 116.722 114.554 -0.230 0.000 2.893 179 T HA 0.693 5.043 4.350 -0.001 0.000 0.293 179 T C -2.958 171.688 174.700 -0.091 0.000 1.027 179 T CA -2.241 59.804 62.100 -0.092 0.000 0.988 179 T CB 2.025 70.906 68.868 0.022 0.000 1.043 179 T HN 0.238 nan 8.240 nan 0.000 0.461 180 P HA 0.199 nan 4.420 nan 0.000 0.275 180 P C 0.336 177.649 177.300 0.021 0.000 1.270 180 P CA -0.369 62.722 63.100 -0.015 0.000 0.791 180 P CB 0.674 32.380 31.700 0.011 0.000 1.089 181 N N -0.924 117.790 118.700 0.023 0.000 2.571 181 N HA -0.036 4.704 4.740 -0.001 0.000 0.189 181 N C 1.162 176.709 175.510 0.061 0.000 1.154 181 N CA 0.831 53.900 53.050 0.033 0.000 0.907 181 N CB -0.389 38.108 38.487 0.018 0.000 0.977 181 N HN 0.421 nan 8.380 nan 0.000 0.449 182 T N -0.501 114.108 114.554 0.091 0.000 3.057 182 T HA -0.005 4.344 4.350 -0.001 0.000 0.254 182 T C 0.029 174.840 174.700 0.184 0.000 1.094 182 T CA 0.244 62.412 62.100 0.113 0.000 1.088 182 T CB 0.541 69.471 68.868 0.104 0.000 0.934 182 T HN 0.306 nan 8.240 nan 0.000 0.497 183 W N 1.308 122.605 121.300 -0.006 0.000 3.022 183 W HA 0.574 5.234 4.660 -0.001 0.000 0.335 183 W C -1.711 174.803 176.519 -0.008 0.000 1.133 183 W CA -1.267 56.072 57.345 -0.010 0.000 1.219 183 W CB 1.110 30.572 29.460 0.004 0.000 1.409 183 W HN -0.308 nan 8.180 nan 0.000 0.507 184 V N 3.428 123.492 119.914 0.249 0.000 3.184 184 V HA 0.247 4.367 4.120 -0.001 0.000 0.308 184 V C 0.971 177.242 176.094 0.295 0.000 1.243 184 V CA -0.176 62.298 62.300 0.291 0.000 1.058 184 V CB 1.524 33.412 31.823 0.107 0.000 1.183 184 V HN 0.537 nan 8.190 nan 0.000 0.471 185 D N -0.490 120.042 120.400 0.220 0.000 2.389 185 D HA -0.090 4.550 4.640 -0.001 0.000 0.221 185 D C 0.156 176.530 176.300 0.124 0.000 0.974 185 D CA 0.716 54.855 54.000 0.233 0.000 0.923 185 D CB -0.318 40.646 40.800 0.273 0.000 0.892 185 D HN 0.462 nan 8.370 nan 0.000 0.518 186 D N -0.623 119.703 120.400 -0.122 0.000 2.198 186 D HA 0.630 5.269 4.640 -0.001 0.000 0.247 186 D C -0.361 175.906 176.300 -0.054 0.000 1.010 186 D CA -0.588 53.342 54.000 -0.116 0.000 0.880 186 D CB 1.285 41.901 40.800 -0.307 0.000 1.209 186 D HN -0.019 nan 8.370 nan 0.000 0.451 187 I N 0.585 121.166 120.570 0.018 0.000 2.882 187 I HA 0.287 4.456 4.170 -0.001 0.000 0.298 187 I C -1.035 175.112 176.117 0.050 0.000 1.462 187 I CA -0.493 60.848 61.300 0.068 0.000 1.000 187 I CB 2.634 40.684 38.000 0.084 0.000 1.340 187 I HN 0.238 nan 8.210 nan 0.000 0.462 188 T N 3.185 117.794 114.554 0.092 0.000 2.923 188 T HA 0.714 5.064 4.350 -0.001 0.000 0.311 188 T C -1.266 173.485 174.700 0.086 0.000 1.183 188 T CA -0.631 61.480 62.100 0.018 0.000 1.020 188 T CB 2.496 71.257 68.868 -0.179 0.000 1.165 188 T HN 0.258 nan 8.240 nan 0.000 0.482 189 V N 1.910 121.843 119.914 0.033 0.000 2.932 189 V HA 0.711 4.831 4.120 -0.001 0.000 0.307 189 V C -0.974 175.105 176.094 -0.024 0.000 1.147 189 V CA -0.694 61.628 62.300 0.037 0.000 0.951 189 V CB 2.349 34.194 31.823 0.037 0.000 1.031 189 V HN 0.813 nan 8.190 nan 0.000 0.426 190 V N 2.246 122.130 119.914 -0.050 0.000 2.914 190 V HA 0.728 4.847 4.120 -0.001 0.000 0.314 190 V C -0.074 175.857 176.094 -0.270 0.000 1.084 190 V CA -0.496 61.695 62.300 -0.182 0.000 0.963 190 V CB 2.606 34.288 31.823 -0.234 0.000 1.025 190 V HN 1.006 nan 8.190 nan 0.000 0.432 191 T N -0.832 113.509 114.554 -0.355 0.000 3.317 191 T HA 0.403 4.753 4.350 -0.001 0.000 0.361 191 T C -0.306 174.222 174.700 -0.286 0.000 1.499 191 T CA -0.535 61.413 62.100 -0.255 0.000 1.529 191 T CB -0.493 68.293 68.868 -0.137 0.000 0.997 191 T HN 0.691 nan 8.240 nan 0.000 0.624 192 H N 1.420 120.446 119.070 -0.072 0.000 2.803 192 H HA 0.447 5.003 4.556 -0.001 0.000 0.330 192 H C -0.200 174.962 175.328 -0.277 0.000 1.057 192 H CA -0.528 55.377 56.048 -0.237 0.000 1.458 192 H CB 1.645 31.176 29.762 -0.384 0.000 1.470 192 H HN 0.452 nan 8.280 nan 0.000 0.560 193 V N 2.131 121.978 119.914 -0.112 0.000 2.509 193 V HA 0.443 4.563 4.120 -0.001 0.000 0.289 193 V C 0.329 176.568 176.094 0.241 0.000 1.026 193 V CA -0.160 62.198 62.300 0.098 0.000 0.872 193 V CB 0.835 32.731 31.823 0.121 0.000 1.017 193 V HN 0.929 nan 8.190 nan 0.000 0.436 194 A N 5.254 128.194 122.820 0.201 0.000 1.943 194 A HA 0.470 4.789 4.320 -0.001 0.000 0.213 194 A C 1.030 178.539 177.584 -0.125 0.000 1.181 194 A CA 0.804 52.906 52.037 0.108 0.000 0.653 194 A CB 0.103 19.264 19.000 0.268 0.000 0.833 194 A HN 0.731 nan 8.150 nan 0.000 0.451 195 Q N -1.892 117.939 119.800 0.051 0.000 2.893 195 Q HA 0.257 4.597 4.340 -0.001 0.000 0.331 195 Q C -0.367 175.680 176.000 0.079 0.000 0.893 195 Q CA -0.297 55.505 55.803 -0.003 0.000 0.783 195 Q CB 0.319 29.039 28.738 -0.030 0.000 1.440 195 Q HN 0.207 nan 8.270 nan 0.000 0.508 196 D N -0.145 120.285 120.400 0.050 0.000 2.116 196 D HA -0.130 4.509 4.640 -0.001 0.000 0.193 196 D C 0.980 177.310 176.300 0.051 0.000 0.998 196 D CA 1.788 55.822 54.000 0.057 0.000 0.836 196 D CB -0.063 40.757 40.800 0.033 0.000 0.951 196 D HN 0.593 nan 8.370 nan 0.000 0.449 197 C N -0.089 119.231 119.300 0.034 0.000 2.347 197 C HA 0.520 4.979 4.460 -0.001 0.000 0.366 197 C C 0.524 175.542 174.990 0.046 0.000 1.241 197 C CA -1.867 57.164 59.018 0.022 0.000 2.360 197 C CB 0.322 28.062 27.740 0.001 0.000 2.290 197 C HN 0.374 nan 8.230 nan 0.000 0.587 198 N N 1.203 119.924 118.700 0.036 0.000 1.714 198 N HA -0.155 4.585 4.740 -0.001 0.000 0.351 198 N C -0.391 175.177 175.510 0.096 0.000 1.210 198 N CA 1.412 54.492 53.050 0.050 0.000 0.786 198 N CB 0.019 38.507 38.487 0.002 0.000 0.995 198 N HN 0.945 nan 8.380 nan 0.000 0.514 199 H N 0.602 119.694 119.070 0.035 0.000 3.161 199 H HA 0.698 5.253 4.556 -0.001 0.000 0.285 199 H C -1.112 174.247 175.328 0.052 0.000 1.588 199 H CA -0.027 56.051 56.048 0.051 0.000 1.218 199 H CB 0.880 30.698 29.762 0.093 0.000 1.841 199 H HN 0.735 nan 8.280 nan 0.000 0.623 200 A N 0.275 123.466 122.820 0.619 0.000 2.269 200 A HA 0.587 4.907 4.320 -0.001 0.000 0.319 200 A C -0.736 177.044 177.584 0.327 0.000 1.110 200 A CA -0.361 51.901 52.037 0.376 0.000 0.847 200 A CB 0.698 19.905 19.000 0.345 0.000 1.161 200 A HN 0.469 nan 8.150 nan 0.000 0.497 201 S N 0.475 116.292 115.700 0.194 0.000 2.718 201 S HA 0.353 4.823 4.470 -0.001 0.000 0.294 201 S C -0.671 174.014 174.600 0.141 0.000 1.157 201 S CA -0.473 57.793 58.200 0.110 0.000 1.121 201 S CB 1.110 64.326 63.200 0.027 0.000 1.015 201 S HN 0.546 nan 8.310 nan 0.000 0.479 202 V N 4.796 124.828 119.914 0.196 0.000 2.421 202 V HA 0.064 4.184 4.120 -0.001 0.000 0.271 202 V C 0.757 176.955 176.094 0.174 0.000 1.031 202 V CA -0.253 62.181 62.300 0.223 0.000 1.032 202 V CB 0.008 32.033 31.823 0.338 0.000 1.009 202 V HN 0.844 nan 8.190 nan 0.000 0.477 203 D N 5.573 126.063 120.400 0.150 0.000 2.358 203 D HA 0.111 4.750 4.640 -0.001 0.000 0.244 203 D C -0.607 175.840 176.300 0.245 0.000 1.163 203 D CA -0.285 53.805 54.000 0.150 0.000 0.945 203 D CB 1.541 42.393 40.800 0.087 0.000 1.152 203 D HN 0.499 nan 8.370 nan 0.000 0.451 204 W N 1.703 123.008 121.300 0.008 0.000 3.464 204 W HA 0.274 4.934 4.660 -0.001 0.000 0.292 204 W C -2.105 174.392 176.519 -0.035 0.000 1.262 204 W CA -0.392 56.945 57.345 -0.013 0.000 1.202 204 W CB 1.147 30.602 29.460 -0.008 0.000 1.334 204 W HN 0.517 nan 8.180 nan 0.000 0.561 205 Q N 3.154 123.042 119.800 0.146 0.000 2.503 205 Q HA 0.467 4.807 4.340 -0.001 0.000 0.268 205 Q C -2.145 173.796 176.000 -0.098 0.000 0.982 205 Q CA -0.358 55.469 55.803 0.040 0.000 0.907 205 Q CB 2.427 31.114 28.738 -0.085 0.000 1.467 205 Q HN 0.588 nan 8.270 nan 0.000 0.394 206 V N 2.897 122.690 119.914 -0.202 0.000 2.509 206 V HA 0.759 4.878 4.120 -0.001 0.000 0.289 206 V C -1.627 174.138 176.094 -0.549 0.000 1.026 206 V CA -0.267 61.861 62.300 -0.286 0.000 0.872 206 V CB 1.435 33.186 31.823 -0.121 0.000 1.017 206 V HN 0.470 nan 8.190 nan 0.000 0.436 207 V N 3.835 123.404 119.914 -0.574 0.000 2.623 207 V HA 0.960 5.080 4.120 -0.001 0.000 0.304 207 V C 0.469 176.359 176.094 -0.340 0.000 1.054 207 V CA -0.451 61.446 62.300 -0.671 0.000 0.882 207 V CB 1.184 32.355 31.823 -1.088 0.000 1.002 207 V HN 1.438 nan 8.190 nan 0.000 0.424 208 A N 3.223 125.908 122.820 -0.226 0.000 2.440 208 A HA 0.636 4.956 4.320 -0.001 0.000 0.251 208 A C 0.925 178.472 177.584 -0.062 0.000 1.089 208 A CA 0.176 52.147 52.037 -0.110 0.000 0.779 208 A CB -0.334 18.631 19.000 -0.059 0.000 1.022 208 A HN 1.512 nan 8.150 nan 0.000 0.492 209 N N -0.653 118.020 118.700 -0.045 0.000 2.776 209 N HA -0.145 4.595 4.740 -0.001 0.000 0.250 209 N C -0.040 175.465 175.510 -0.010 0.000 1.112 209 N CA 1.661 54.702 53.050 -0.017 0.000 0.733 209 N CB -1.330 37.161 38.487 0.006 0.000 1.097 209 N HN 1.335 nan 8.380 nan 0.000 0.558 210 G N -0.390 108.386 108.800 -0.039 0.000 2.739 210 G HA2 0.472 4.432 3.960 -0.001 0.000 0.291 210 G HA3 0.472 4.432 3.960 -0.001 0.000 0.291 210 G C -1.169 173.703 174.900 -0.047 0.000 1.478 210 G CA -0.541 44.545 45.100 -0.023 0.000 1.062 210 G HN -0.010 nan 8.290 nan 0.000 0.532 211 D N 1.217 121.606 120.400 -0.019 0.000 2.308 211 D HA 0.331 4.971 4.640 -0.001 0.000 0.251 211 D C 0.688 176.984 176.300 -0.006 0.000 1.127 211 D CA 0.037 54.023 54.000 -0.024 0.000 0.876 211 D CB 2.430 43.223 40.800 -0.013 0.000 1.176 211 D HN 0.421 nan 8.370 nan 0.000 0.446 212 V N -0.049 119.851 119.914 -0.024 0.000 2.547 212 V HA 0.477 4.597 4.120 -0.001 0.000 0.299 212 V C 0.807 176.913 176.094 0.019 0.000 1.040 212 V CA -0.251 62.050 62.300 0.002 0.000 0.913 212 V CB 1.930 33.726 31.823 -0.044 0.000 0.992 212 V HN 0.511 nan 8.190 nan 0.000 0.449 213 S N 3.264 118.996 115.700 0.054 0.000 2.444 213 S HA 0.156 4.626 4.470 -0.001 0.000 0.223 213 S C 0.636 175.268 174.600 0.052 0.000 1.054 213 S CA 0.928 59.157 58.200 0.048 0.000 0.947 213 S CB -0.189 63.046 63.200 0.057 0.000 0.850 213 S HN 1.908 nan 8.310 nan 0.000 0.527 214 V N 1.896 121.859 119.914 0.082 0.000 6.358 214 V HA -0.139 3.981 4.120 -0.001 0.000 0.310 214 V C -0.139 175.998 176.094 0.072 0.000 0.525 214 V CA 0.938 63.290 62.300 0.087 0.000 0.682 214 V CB -2.221 29.640 31.823 0.064 0.000 0.430 214 V HN 0.662 nan 8.190 nan 0.000 0.720 215 E N 0.901 121.146 120.200 0.075 0.000 2.283 215 E HA 0.571 4.920 4.350 -0.001 0.000 0.278 215 E C -0.048 176.596 176.600 0.073 0.000 1.027 215 E CA -0.796 55.643 56.400 0.064 0.000 0.843 215 E CB 1.442 31.176 29.700 0.057 0.000 1.062 215 E HN 0.477 nan 8.360 nan 0.000 0.401 216 L N 3.910 125.174 121.223 0.068 0.000 2.387 216 L HA 0.551 4.890 4.340 -0.001 0.000 0.266 216 L C -0.500 176.432 176.870 0.104 0.000 1.059 216 L CA -0.074 54.815 54.840 0.083 0.000 0.801 216 L CB 1.220 43.314 42.059 0.058 0.000 1.223 216 L HN 0.575 nan 8.230 nan 0.000 0.456 217 R N 0.778 121.373 120.500 0.157 0.000 2.710 217 R HA 0.316 4.655 4.340 -0.001 0.000 0.270 217 R C -1.611 174.858 176.300 0.281 0.000 1.021 217 R CA -0.692 55.508 56.100 0.167 0.000 0.889 217 R CB 1.409 31.771 30.300 0.103 0.000 1.243 217 R HN 0.716 nan 8.270 nan 0.000 0.464 218 D N 0.366 120.882 120.400 0.193 0.000 2.506 218 D HA 0.367 5.007 4.640 -0.001 0.000 0.272 218 D C 0.625 176.906 176.300 -0.032 0.000 1.214 218 D CA 0.256 54.332 54.000 0.127 0.000 1.067 218 D CB 1.615 42.480 40.800 0.108 0.000 1.117 218 D HN 0.553 nan 8.370 nan 0.000 0.578 219 A N 0.104 122.829 122.820 -0.158 0.000 2.119 219 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 219 A C 1.033 178.530 177.584 -0.146 0.000 1.153 219 A CA 1.140 53.032 52.037 -0.242 0.000 0.692 219 A CB -0.224 18.475 19.000 -0.502 0.000 0.799 219 A HN 0.516 nan 8.150 nan 0.000 0.458 220 D N -0.711 119.643 120.400 -0.076 0.000 2.349 220 D HA 0.131 4.770 4.640 -0.001 0.000 0.214 220 D C 0.180 176.467 176.300 -0.022 0.000 1.063 220 D CA 0.127 54.100 54.000 -0.045 0.000 0.847 220 D CB 0.322 41.112 40.800 -0.017 0.000 0.933 220 D HN 0.179 nan 8.370 nan 0.000 0.513 221 Q N -0.372 119.420 119.800 -0.013 0.000 2.465 221 Q HA -0.198 4.141 4.340 -0.001 0.000 0.248 221 Q C -0.413 175.602 176.000 0.024 0.000 0.819 221 Q CA 0.612 56.417 55.803 0.004 0.000 1.219 221 Q CB -2.457 26.275 28.738 -0.011 0.000 1.472 221 Q HN 0.669 nan 8.270 nan 0.000 0.630 222 Q N -1.004 118.820 119.800 0.040 0.000 2.241 222 Q HA 0.592 4.931 4.340 -0.001 0.000 0.254 222 Q C -0.026 176.020 176.000 0.076 0.000 0.917 222 Q CA -0.679 55.155 55.803 0.052 0.000 0.919 222 Q CB 1.618 30.388 28.738 0.054 0.000 1.237 222 Q HN -0.001 nan 8.270 nan 0.000 0.434 223 V N 4.094 124.046 119.914 0.064 0.000 2.439 223 V HA -0.007 4.112 4.120 -0.001 0.000 0.271 223 V C 0.542 176.681 176.094 0.076 0.000 1.040 223 V CA -0.173 62.169 62.300 0.070 0.000 1.002 223 V CB 1.028 32.882 31.823 0.052 0.000 1.000 223 V HN 0.853 nan 8.190 nan 0.000 0.477 224 V N 4.378 124.349 119.914 0.095 0.000 3.661 224 V HA 0.697 4.816 4.120 -0.001 0.000 0.271 224 V C 0.632 176.758 176.094 0.053 0.000 1.315 224 V CA 1.052 63.405 62.300 0.088 0.000 1.072 224 V CB 0.363 32.270 31.823 0.141 0.000 0.830 224 V HN 0.980 nan 8.190 nan 0.000 0.443 225 A N -1.034 121.814 122.820 0.046 0.000 2.599 225 A HA 0.754 5.073 4.320 -0.001 0.000 0.294 225 A C -0.557 177.046 177.584 0.032 0.000 1.055 225 A CA -0.154 51.900 52.037 0.028 0.000 0.683 225 A CB 1.625 20.631 19.000 0.011 0.000 1.278 225 A HN 0.174 nan 8.150 nan 0.000 0.412 226 T N -0.048 114.521 114.554 0.025 0.000 2.894 226 T HA 0.808 5.157 4.350 -0.001 0.000 0.309 226 T C -0.040 174.671 174.700 0.019 0.000 1.208 226 T CA -0.054 62.062 62.100 0.027 0.000 1.016 226 T CB 2.065 70.948 68.868 0.025 0.000 1.192 226 T HN 1.754 nan 8.240 nan 0.000 0.491 227 G N 0.012 108.824 108.800 0.020 0.000 2.680 227 G HA2 0.554 4.513 3.960 -0.001 0.000 0.290 227 G HA3 0.554 4.513 3.960 -0.001 0.000 0.290 227 G C -0.440 174.463 174.900 0.005 0.000 1.355 227 G CA -0.549 44.557 45.100 0.009 0.000 0.903 227 G HN 0.474 nan 8.290 nan 0.000 0.474 228 Q N -0.386 119.409 119.800 -0.008 0.000 2.477 228 Q HA 0.187 4.526 4.340 -0.001 0.000 0.252 228 Q C 1.454 177.435 176.000 -0.032 0.000 0.869 228 Q CA 0.392 56.187 55.803 -0.013 0.000 0.969 228 Q CB 0.244 28.974 28.738 -0.013 0.000 1.144 228 Q HN 0.703 nan 8.270 nan 0.000 0.577 229 G N 1.205 109.977 108.800 -0.047 0.000 2.321 229 G HA2 0.037 3.997 3.960 -0.001 0.000 0.237 229 G HA3 0.037 3.997 3.960 -0.001 0.000 0.237 229 G C 0.760 175.598 174.900 -0.104 0.000 1.282 229 G CA 0.444 45.497 45.100 -0.080 0.000 0.886 229 G HN 0.076 nan 8.290 nan 0.000 0.528 230 T N 1.414 115.890 114.554 -0.130 0.000 2.760 230 T HA -0.057 4.293 4.350 -0.001 0.000 0.269 230 T C 1.264 175.818 174.700 -0.243 0.000 1.047 230 T CA 1.816 63.816 62.100 -0.168 0.000 1.139 230 T CB -0.066 68.696 68.868 -0.178 0.000 0.855 230 T HN 0.498 nan 8.240 nan 0.000 0.471 231 S N -2.731 112.786 115.700 -0.306 0.000 2.819 231 S HA 0.542 5.011 4.470 -0.001 0.000 0.299 231 S C 1.005 175.414 174.600 -0.317 0.000 1.192 231 S CA -0.337 57.588 58.200 -0.459 0.000 0.847 231 S CB 1.342 63.970 63.200 -0.953 0.000 1.224 231 S HN 0.370 nan 8.310 nan 0.000 0.537 232 G N 0.948 109.557 108.800 -0.318 0.000 2.186 232 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.266 232 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.266 232 G C 0.255 175.128 174.900 -0.044 0.000 0.982 232 G CA 0.963 45.981 45.100 -0.136 0.000 0.670 232 G HN 0.760 nan 8.290 nan 0.000 0.533 233 T N -0.373 114.158 114.554 -0.037 0.000 2.734 233 T HA 0.517 4.866 4.350 -0.001 0.000 0.314 233 T C 0.225 174.949 174.700 0.041 0.000 1.057 233 T CA 0.739 62.839 62.100 -0.001 0.000 1.047 233 T CB 1.470 70.340 68.868 0.003 0.000 0.991 233 T HN 0.691 nan 8.240 nan 0.000 0.540 234 L N 1.037 122.283 121.223 0.040 0.000 2.672 234 L HA 0.372 4.712 4.340 -0.001 0.000 0.256 234 L C -1.763 175.130 176.870 0.040 0.000 0.946 234 L CA -0.775 54.101 54.840 0.060 0.000 0.889 234 L CB 1.898 43.991 42.059 0.057 0.000 1.441 234 L HN 0.682 nan 8.230 nan 0.000 0.418 235 Q N 3.002 122.830 119.800 0.047 0.000 2.377 235 Q HA 0.671 5.011 4.340 -0.001 0.000 0.279 235 Q C -1.700 174.309 176.000 0.014 0.000 1.049 235 Q CA -0.885 54.930 55.803 0.019 0.000 0.825 235 Q CB 2.836 31.578 28.738 0.007 0.000 1.401 235 Q HN 0.327 nan 8.270 nan 0.000 0.404 236 V N 0.886 120.793 119.914 -0.012 0.000 2.555 236 V HA 0.741 4.860 4.120 -0.001 0.000 0.302 236 V C -0.228 175.849 176.094 -0.028 0.000 1.038 236 V CA -0.718 61.564 62.300 -0.030 0.000 0.887 236 V CB 1.532 33.315 31.823 -0.067 0.000 0.991 236 V HN 0.684 nan 8.190 nan 0.000 0.434 237 V N 3.642 123.540 119.914 -0.026 0.000 3.105 237 V HA 0.621 4.741 4.120 -0.001 0.000 0.311 237 V C -0.549 175.543 176.094 -0.003 0.000 1.282 237 V CA -0.786 61.502 62.300 -0.021 0.000 1.065 237 V CB 2.899 34.678 31.823 -0.072 0.000 1.136 237 V HN 1.034 nan 8.190 nan 0.000 0.469 238 N N 0.374 119.083 118.700 0.015 0.000 2.563 238 N HA 0.523 5.262 4.740 -0.001 0.000 0.288 238 N C -2.867 172.630 175.510 -0.022 0.000 1.246 238 N CA -1.399 51.646 53.050 -0.007 0.000 0.946 238 N CB 0.869 39.344 38.487 -0.021 0.000 1.213 238 N HN 0.452 nan 8.380 nan 0.000 0.578 239 P HA 0.008 nan 4.420 nan 0.000 0.257 239 P C -1.362 175.796 177.300 -0.237 0.000 1.269 239 P CA 0.937 63.974 63.100 -0.104 0.000 1.122 239 P CB -0.103 31.530 31.700 -0.112 0.000 1.285 240 H N 2.899 121.949 119.070 -0.034 0.000 2.808 240 H HA 0.291 4.846 4.556 -0.001 0.000 0.268 240 H C -0.363 174.924 175.328 -0.068 0.000 1.306 240 H CA -0.438 55.509 56.048 -0.168 0.000 1.565 240 H CB 0.537 30.114 29.762 -0.308 0.000 1.632 240 H HN 0.229 nan 8.280 nan 0.000 0.525 241 L N 1.570 122.859 121.223 0.109 0.000 2.312 241 L HA 0.193 4.533 4.340 -0.001 0.000 0.281 241 L C 0.275 177.287 176.870 0.237 0.000 1.070 241 L CA -0.867 54.081 54.840 0.180 0.000 0.805 241 L CB 1.503 43.654 42.059 0.153 0.000 1.174 241 L HN 0.481 nan 8.230 nan 0.000 0.434 242 W N 4.992 126.376 121.300 0.140 0.000 2.529 242 W HA 0.114 4.773 4.660 -0.001 0.000 0.319 242 W C -0.273 176.308 176.519 0.102 0.000 1.362 242 W CA -0.105 57.329 57.345 0.147 0.000 1.348 242 W CB 0.365 29.908 29.460 0.138 0.000 1.403 242 W HN 0.412 nan 8.180 nan 0.000 0.519 243 Q N 6.652 126.354 119.800 -0.164 0.000 2.387 243 Q HA 0.227 4.567 4.340 -0.001 0.000 0.273 243 Q C -1.724 173.977 176.000 -0.499 0.000 1.089 243 Q CA -2.039 53.701 55.803 -0.105 0.000 0.824 243 Q CB 1.592 30.324 28.738 -0.009 0.000 1.367 243 Q HN 0.290 nan 8.270 nan 0.000 0.443 244 P HA -0.140 nan 4.420 nan 0.000 0.221 244 P C 1.059 178.359 177.300 0.001 0.000 1.145 244 P CA 1.441 64.615 63.100 0.124 0.000 0.795 244 P CB 0.261 32.379 31.700 0.697 0.000 0.775 245 G N -0.388 108.188 108.800 -0.375 0.000 2.404 245 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.215 245 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.215 245 G C 1.486 176.119 174.900 -0.444 0.000 1.174 245 G CA 0.766 45.388 45.100 -0.798 0.000 0.780 245 G HN 0.203 nan 8.290 nan 0.000 0.537 246 E N -0.973 118.987 120.200 -0.400 0.000 2.399 246 E HA 0.182 4.532 4.350 -0.001 0.000 0.206 246 E C 1.384 177.704 176.600 -0.467 0.000 0.812 246 E CA 0.655 56.846 56.400 -0.347 0.000 1.138 246 E CB 0.376 29.927 29.700 -0.249 0.000 1.140 246 E HN 0.406 nan 8.360 nan 0.000 0.536 247 G N 2.504 110.839 108.800 -0.774 0.000 2.368 247 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.290 247 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.290 247 G C -0.318 174.180 174.900 -0.671 0.000 1.098 247 G CA 0.407 44.715 45.100 -1.320 0.000 1.073 247 G HN 0.299 nan 8.290 nan 0.000 0.511 248 Y N -0.163 119.842 120.300 -0.492 0.000 2.620 248 Y HA 0.438 4.988 4.550 -0.001 0.000 0.330 248 Y C 0.945 176.883 175.900 0.062 0.000 1.186 248 Y CA -0.040 57.944 58.100 -0.193 0.000 1.467 248 Y CB 0.302 38.679 38.460 -0.137 0.000 1.262 248 Y HN 0.350 nan 8.280 nan 0.000 0.550 249 L N 6.394 127.632 121.223 0.026 0.000 2.322 249 L HA 0.447 4.787 4.340 -0.001 0.000 0.269 249 L C -1.070 175.847 176.870 0.077 0.000 1.012 249 L CA -1.008 53.954 54.840 0.203 0.000 0.815 249 L CB 1.547 43.661 42.059 0.093 0.000 1.295 249 L HN 0.608 nan 8.230 nan 0.000 0.438 250 Y N -0.257 120.165 120.300 0.203 0.000 2.650 250 Y HA 0.457 5.007 4.550 -0.001 0.000 0.331 250 Y C -0.208 175.740 175.900 0.080 0.000 1.082 250 Y CA -0.584 57.608 58.100 0.153 0.000 1.171 250 Y CB 1.875 40.429 38.460 0.158 0.000 1.326 250 Y HN 0.438 nan 8.280 nan 0.000 0.513 251 E N 1.355 121.702 120.200 0.244 0.000 2.234 251 E HA 0.439 4.789 4.350 -0.001 0.000 0.266 251 E C -2.079 174.605 176.600 0.139 0.000 0.877 251 E CA -0.943 55.540 56.400 0.137 0.000 0.758 251 E CB 1.776 31.513 29.700 0.061 0.000 1.170 251 E HN 0.523 nan 8.360 nan 0.000 0.415 252 L N 5.658 126.951 121.223 0.117 0.000 2.295 252 L HA 0.398 4.738 4.340 -0.001 0.000 0.281 252 L C -1.218 175.718 176.870 0.110 0.000 1.018 252 L CA -0.346 54.562 54.840 0.115 0.000 0.841 252 L CB 0.402 42.535 42.059 0.123 0.000 1.218 252 L HN 0.631 nan 8.230 nan 0.000 0.424 253 C N 4.075 123.428 119.300 0.089 0.000 2.593 253 C HA 0.631 5.091 4.460 -0.001 0.000 0.409 253 C C 0.235 175.302 174.990 0.128 0.000 1.304 253 C CA -0.858 58.206 59.018 0.078 0.000 2.007 253 C CB 0.197 27.966 27.740 0.049 0.000 2.614 253 C HN 0.581 nan 8.230 nan 0.000 0.585 254 V N 3.408 123.426 119.914 0.174 0.000 2.577 254 V HA 0.512 4.631 4.120 -0.001 0.000 0.303 254 V C -0.073 176.207 176.094 0.310 0.000 1.042 254 V CA -0.179 62.285 62.300 0.273 0.000 0.872 254 V CB 2.023 34.108 31.823 0.437 0.000 0.998 254 V HN 1.000 nan 8.190 nan 0.000 0.423 255 T N 3.612 118.333 114.554 0.277 0.000 2.829 255 T HA 0.802 5.152 4.350 -0.001 0.000 0.280 255 T C -0.144 174.735 174.700 0.297 0.000 0.999 255 T CA -0.404 61.851 62.100 0.258 0.000 0.983 255 T CB 1.822 70.773 68.868 0.138 0.000 0.968 255 T HN 0.975 nan 8.240 nan 0.000 0.446 256 A N 2.935 125.974 122.820 0.365 0.000 2.343 256 A HA 0.826 5.146 4.320 -0.001 0.000 0.316 256 A C -0.495 177.189 177.584 0.167 0.000 1.104 256 A CA -0.809 51.371 52.037 0.238 0.000 0.768 256 A CB 1.281 20.465 19.000 0.308 0.000 1.213 256 A HN 0.734 nan 8.150 nan 0.000 0.456 257 K N 0.748 121.201 120.400 0.088 0.000 2.464 257 K HA 0.693 5.013 4.320 -0.001 0.000 0.253 257 K C -0.720 175.904 176.600 0.040 0.000 0.933 257 K CA -0.224 56.102 56.287 0.064 0.000 0.801 257 K CB 2.008 34.539 32.500 0.051 0.000 1.271 257 K HN 0.839 nan 8.250 nan 0.000 0.430 258 S N 1.122 116.844 115.700 0.038 0.000 2.651 258 S HA 0.129 4.599 4.470 -0.001 0.000 0.279 258 S C 0.464 175.077 174.600 0.022 0.000 1.148 258 S CA -0.503 57.712 58.200 0.025 0.000 0.837 258 S CB 1.517 64.734 63.200 0.027 0.000 1.138 258 S HN 0.763 nan 8.310 nan 0.000 0.478 259 Q N 0.743 120.553 119.800 0.016 0.000 2.124 259 Q HA -0.071 4.268 4.340 -0.001 0.000 0.202 259 Q C 1.657 177.667 176.000 0.016 0.000 0.977 259 Q CA 2.203 58.014 55.803 0.014 0.000 0.850 259 Q CB -1.012 27.732 28.738 0.010 0.000 0.901 259 Q HN 0.822 nan 8.270 nan 0.000 0.429 260 T N -2.241 112.324 114.554 0.018 0.000 2.814 260 T HA 0.045 4.394 4.350 -0.001 0.000 0.254 260 T C 0.431 175.145 174.700 0.022 0.000 1.037 260 T CA 0.636 62.747 62.100 0.018 0.000 1.143 260 T CB 0.050 68.929 68.868 0.017 0.000 0.866 260 T HN 0.348 nan 8.240 nan 0.000 0.431 261 E N -0.930 119.286 120.200 0.027 0.000 2.393 261 E HA 0.646 4.996 4.350 -0.001 0.000 0.273 261 E C -1.517 175.110 176.600 0.044 0.000 0.918 261 E CA -1.092 55.328 56.400 0.033 0.000 0.773 261 E CB 2.440 32.160 29.700 0.032 0.000 1.275 261 E HN 0.372 nan 8.360 nan 0.000 0.451 262 C N 0.473 119.801 119.300 0.046 0.000 2.889 262 C HA 0.746 5.206 4.460 -0.001 0.000 0.307 262 C C -1.075 173.954 174.990 0.065 0.000 1.251 262 C CA -0.676 58.379 59.018 0.061 0.000 1.593 262 C CB 1.509 29.278 27.740 0.048 0.000 2.104 262 C HN 0.779 nan 8.230 nan 0.000 0.476 263 D N 0.466 120.923 120.400 0.096 0.000 2.931 263 D HA 0.534 5.174 4.640 -0.001 0.000 0.215 263 D C -1.328 175.006 176.300 0.057 0.000 1.297 263 D CA -0.135 53.902 54.000 0.061 0.000 0.892 263 D CB 1.096 41.931 40.800 0.059 0.000 1.642 263 D HN 0.451 nan 8.370 nan 0.000 0.560 264 I N 3.349 123.902 120.570 -0.029 0.000 2.354 264 I HA 0.266 4.435 4.170 -0.001 0.000 0.286 264 I C -1.003 175.026 176.117 -0.148 0.000 1.007 264 I CA -1.004 60.276 61.300 -0.034 0.000 1.167 264 I CB 1.092 39.086 38.000 -0.010 0.000 1.320 264 I HN 0.347 nan 8.210 nan 0.000 0.458 265 Y N 9.982 130.059 120.300 -0.370 0.000 2.328 265 Y HA 0.509 5.059 4.550 -0.001 0.000 0.337 265 Y C -2.469 173.331 175.900 -0.166 0.000 1.008 265 Y CA -2.411 55.441 58.100 -0.413 0.000 1.129 265 Y CB 1.542 39.517 38.460 -0.808 0.000 1.185 265 Y HN 0.300 nan 8.280 nan 0.000 0.476 266 P HA 0.336 nan 4.420 nan 0.000 0.304 266 P C -1.549 175.567 177.300 -0.306 0.000 1.360 266 P CA -0.419 62.496 63.100 -0.308 0.000 0.869 266 P CB 2.151 33.677 31.700 -0.290 0.000 0.988 267 L N 4.108 125.354 121.223 0.039 0.000 2.323 267 L HA 0.667 5.006 4.340 -0.001 0.000 0.265 267 L C -0.532 176.386 176.870 0.079 0.000 1.012 267 L CA -0.911 54.006 54.840 0.127 0.000 0.820 267 L CB 2.098 44.322 42.059 0.275 0.000 1.334 267 L HN 0.218 nan 8.230 nan 0.000 0.427 268 R N 2.744 123.286 120.500 0.069 0.000 2.604 268 R HA 0.716 5.056 4.340 -0.001 0.000 0.287 268 R C -1.477 174.879 176.300 0.094 0.000 0.970 268 R CA -0.928 55.221 56.100 0.082 0.000 0.946 268 R CB 1.997 32.339 30.300 0.069 0.000 1.127 268 R HN 0.447 nan 8.270 nan 0.000 0.473 269 V N 0.801 120.804 119.914 0.148 0.000 2.588 269 V HA 0.519 4.639 4.120 -0.001 0.000 0.304 269 V C 0.084 176.303 176.094 0.209 0.000 1.042 269 V CA -0.831 61.552 62.300 0.138 0.000 0.877 269 V CB 2.135 34.041 31.823 0.138 0.000 0.996 269 V HN 0.975 nan 8.190 nan 0.000 0.425 270 G N 4.175 113.014 108.800 0.065 0.000 2.437 270 G HA2 0.634 4.594 3.960 -0.001 0.000 0.315 270 G HA3 0.634 4.594 3.960 -0.001 0.000 0.315 270 G C -0.477 174.426 174.900 0.004 0.000 1.210 270 G CA -0.562 44.561 45.100 0.038 0.000 0.943 270 G HN 0.695 nan 8.290 nan 0.000 0.471 271 I N 4.139 124.830 120.570 0.201 0.000 2.349 271 I HA 0.208 4.378 4.170 -0.001 0.000 0.302 271 I C 0.521 176.707 176.117 0.115 0.000 1.180 271 I CA -0.248 61.124 61.300 0.119 0.000 1.405 271 I CB -0.309 37.778 38.000 0.145 0.000 1.474 271 I HN 0.382 nan 8.210 nan 0.000 0.632 272 R N 4.641 125.124 120.500 -0.029 0.000 2.740 272 R HA 0.606 4.946 4.340 -0.001 0.000 0.273 272 R C -1.362 174.861 176.300 -0.128 0.000 0.998 272 R CA -0.659 55.410 56.100 -0.052 0.000 0.900 272 R CB 1.883 32.096 30.300 -0.145 0.000 1.223 272 R HN 0.372 nan 8.270 nan 0.000 0.466 273 S N 0.580 116.192 115.700 -0.146 0.000 2.502 273 S HA 0.539 5.009 4.470 -0.001 0.000 0.304 273 S C -0.086 174.387 174.600 -0.213 0.000 1.097 273 S CA -0.587 57.486 58.200 -0.210 0.000 1.045 273 S CB 1.506 64.514 63.200 -0.319 0.000 1.019 273 S HN 0.692 nan 8.310 nan 0.000 0.481 274 V N 0.804 120.602 119.914 -0.195 0.000 2.293 274 V HA 0.913 5.032 4.120 -0.001 0.000 0.275 274 V C 0.104 176.020 176.094 -0.296 0.000 1.021 274 V CA -0.607 61.569 62.300 -0.206 0.000 0.815 274 V CB -0.171 31.581 31.823 -0.118 0.000 1.025 274 V HN 1.228 nan 8.190 nan 0.000 0.448 275 A N 4.096 126.688 122.820 -0.381 0.000 2.401 275 A HA 0.907 5.227 4.320 -0.001 0.000 0.310 275 A C -0.739 176.586 177.584 -0.432 0.000 1.075 275 A CA -0.758 51.085 52.037 -0.323 0.000 0.746 275 A CB 2.310 21.203 19.000 -0.180 0.000 1.277 275 A HN 0.982 nan 8.150 nan 0.000 0.425 276 V N 2.166 121.898 119.914 -0.303 0.000 2.313 276 V HA 0.365 4.484 4.120 -0.001 0.000 0.278 276 V C -0.095 175.952 176.094 -0.078 0.000 1.017 276 V CA -0.432 61.737 62.300 -0.218 0.000 0.823 276 V CB 0.993 32.720 31.823 -0.160 0.000 1.010 276 V HN 0.821 nan 8.190 nan 0.000 0.443 277 K N 4.218 124.599 120.400 -0.033 0.000 2.354 277 K HA 0.617 4.936 4.320 -0.001 0.000 0.257 277 K C 0.918 177.540 176.600 0.037 0.000 1.062 277 K CA 0.769 57.062 56.287 0.010 0.000 0.971 277 K CB 0.586 33.102 32.500 0.026 0.000 1.305 277 K HN 0.837 nan 8.250 nan 0.000 0.449 278 G N 3.205 112.029 108.800 0.039 0.000 2.677 278 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.321 278 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.321 278 G C 0.615 175.569 174.900 0.091 0.000 1.181 278 G CA 0.483 45.620 45.100 0.062 0.000 0.965 278 G HN 0.643 nan 8.290 nan 0.000 0.548 279 E N 1.694 121.955 120.200 0.102 0.000 2.463 279 E HA 0.190 4.539 4.350 -0.001 0.000 0.193 279 E C 0.648 177.332 176.600 0.139 0.000 1.041 279 E CA 0.115 56.590 56.400 0.124 0.000 0.879 279 E CB 0.266 30.041 29.700 0.124 0.000 0.997 279 E HN 0.576 nan 8.360 nan 0.000 0.478 280 Q N 0.107 119.985 119.800 0.129 0.000 2.377 280 Q HA 0.399 4.738 4.340 -0.001 0.000 0.271 280 Q C -1.205 174.905 176.000 0.183 0.000 1.077 280 Q CA -0.676 55.226 55.803 0.165 0.000 0.820 280 Q CB 2.221 31.035 28.738 0.127 0.000 1.347 280 Q HN 0.043 nan 8.270 nan 0.000 0.444 281 F N 2.306 122.338 119.950 0.136 0.000 2.421 281 F HA 0.514 5.041 4.527 -0.001 0.000 0.337 281 F C -1.126 174.726 175.800 0.087 0.000 1.105 281 F CA -0.686 57.395 58.000 0.135 0.000 1.049 281 F CB 0.746 39.904 39.000 0.264 0.000 1.139 281 F HN 0.314 nan 8.300 nan 0.000 0.479 282 L N 7.309 128.511 121.223 -0.034 0.000 2.376 282 L HA 0.455 4.795 4.340 -0.001 0.000 0.275 282 L C -1.198 175.662 176.870 -0.016 0.000 0.987 282 L CA -0.872 53.976 54.840 0.013 0.000 0.828 282 L CB 1.852 43.863 42.059 -0.080 0.000 1.249 282 L HN 0.400 nan 8.230 nan 0.000 0.409 283 I N 3.987 124.593 120.570 0.060 0.000 2.371 283 I HA 0.288 4.458 4.170 -0.001 0.000 0.282 283 I C -0.053 176.072 176.117 0.013 0.000 1.031 283 I CA -0.361 60.946 61.300 0.011 0.000 1.180 283 I CB 0.689 38.697 38.000 0.015 0.000 1.336 283 I HN 0.701 nan 8.210 nan 0.000 0.467 284 N N 6.670 125.301 118.700 -0.115 0.000 2.814 284 N HA -0.200 4.539 4.740 -0.001 0.000 0.247 284 N C -0.206 175.273 175.510 -0.052 0.000 1.089 284 N CA 0.444 53.425 53.050 -0.116 0.000 0.682 284 N CB -1.231 37.299 38.487 0.071 0.000 0.970 284 N HN 0.742 nan 8.380 nan 0.000 0.554 285 H N -2.808 116.291 119.070 0.048 0.000 2.765 285 H HA -0.198 4.358 4.556 -0.001 0.000 0.332 285 H C 0.159 175.523 175.328 0.061 0.000 1.180 285 H CA 1.723 57.797 56.048 0.043 0.000 1.142 285 H CB -1.303 28.480 29.762 0.035 0.000 1.576 285 H HN 0.713 nan 8.280 nan 0.000 0.420 286 K N -2.197 118.283 120.400 0.133 0.000 2.610 286 K HA 0.554 4.874 4.320 -0.001 0.000 0.278 286 K C -3.492 173.193 176.600 0.141 0.000 0.964 286 K CA -1.720 54.646 56.287 0.132 0.000 0.859 286 K CB 0.956 33.542 32.500 0.144 0.000 1.434 286 K HN -0.133 nan 8.250 nan 0.000 0.410 287 P HA 0.395 nan 4.420 nan 0.000 0.297 287 P C -1.377 176.007 177.300 0.141 0.000 1.331 287 P CA -0.324 62.857 63.100 0.135 0.000 0.803 287 P CB 0.365 32.119 31.700 0.090 0.000 0.929 288 F N 3.776 123.730 119.950 0.008 0.000 2.458 288 F HA 0.552 5.079 4.527 -0.001 0.000 0.330 288 F C -1.015 174.694 175.800 -0.152 0.000 1.082 288 F CA -0.822 57.096 58.000 -0.136 0.000 0.995 288 F CB 1.246 40.078 39.000 -0.281 0.000 1.170 288 F HN 0.221 nan 8.300 nan 0.000 0.478 289 Y N 5.623 125.397 120.300 -0.876 0.000 2.338 289 Y HA 0.442 4.992 4.550 -0.001 0.000 0.328 289 Y C -1.293 174.227 175.900 -0.634 0.000 0.965 289 Y CA -1.085 56.694 58.100 -0.534 0.000 1.208 289 Y CB 0.583 38.809 38.460 -0.391 0.000 1.132 289 Y HN 0.452 nan 8.280 nan 0.000 0.469 290 F N 3.541 123.176 119.950 -0.524 0.000 2.538 290 F HA 0.289 4.816 4.527 -0.001 0.000 0.371 290 F C 0.770 176.196 175.800 -0.623 0.000 1.087 290 F CA 0.216 57.995 58.000 -0.368 0.000 1.250 290 F CB 0.783 39.563 39.000 -0.366 0.000 1.110 290 F HN 0.433 nan 8.300 nan 0.000 0.570 291 T N 0.489 114.803 114.554 -0.399 0.000 2.921 291 T HA 0.868 5.217 4.350 -0.001 0.000 0.297 291 T C -0.235 174.002 174.700 -0.772 0.000 1.013 291 T CA -0.247 61.374 62.100 -0.797 0.000 0.990 291 T CB 1.709 69.748 68.868 -1.382 0.000 1.023 291 T HN 1.085 nan 8.240 nan 0.000 0.447 292 G N 1.766 110.086 108.800 -0.800 0.000 2.455 292 G HA2 0.444 4.403 3.960 -0.001 0.000 0.223 292 G HA3 0.444 4.403 3.960 -0.001 0.000 0.223 292 G C -2.021 172.726 174.900 -0.254 0.000 1.226 292 G CA -0.871 43.993 45.100 -0.393 0.000 0.948 292 G HN 0.722 nan 8.290 nan 0.000 0.478 293 F N 0.145 120.203 119.950 0.179 0.000 2.620 293 F HA 0.678 5.204 4.527 -0.001 0.000 0.320 293 F C 0.765 176.630 175.800 0.109 0.000 1.069 293 F CA -0.326 57.782 58.000 0.180 0.000 0.953 293 F CB 2.315 41.430 39.000 0.192 0.000 1.322 293 F HN 0.712 nan 8.300 nan 0.000 0.479 294 G N 1.252 110.241 108.800 0.315 0.000 2.325 294 G HA2 0.630 4.589 3.960 -0.001 0.000 0.298 294 G HA3 0.630 4.589 3.960 -0.001 0.000 0.298 294 G C -0.593 174.255 174.900 -0.088 0.000 1.134 294 G CA -0.559 44.663 45.100 0.203 0.000 0.876 294 G HN 0.559 nan 8.290 nan 0.000 0.452 295 R N 0.565 120.976 120.500 -0.148 0.000 2.867 295 R HA 0.645 4.984 4.340 -0.001 0.000 0.227 295 R C -0.835 175.193 176.300 -0.454 0.000 1.372 295 R CA -0.930 55.030 56.100 -0.233 0.000 1.083 295 R CB 1.215 31.430 30.300 -0.142 0.000 1.596 295 R HN 0.500 nan 8.270 nan 0.000 0.522 296 H N 0.175 119.105 119.070 -0.234 0.000 3.046 296 H HA 0.150 4.705 4.556 -0.001 0.000 0.361 296 H C -1.101 174.053 175.328 -0.289 0.000 1.235 296 H CA -0.639 55.246 56.048 -0.271 0.000 1.146 296 H CB 1.988 31.512 29.762 -0.396 0.000 1.859 296 H HN 0.505 nan 8.280 nan 0.000 0.548 297 E N 2.312 122.477 120.200 -0.059 0.000 1.893 297 E HA 0.147 4.496 4.350 -0.001 0.000 0.269 297 E C -0.533 175.976 176.600 -0.151 0.000 1.129 297 E CA -0.025 56.246 56.400 -0.215 0.000 0.904 297 E CB 0.621 30.175 29.700 -0.244 0.000 1.077 297 E HN 0.329 nan 8.360 nan 0.000 0.407 298 D N 1.982 122.303 120.400 -0.132 0.000 2.837 298 D HA 0.537 5.176 4.640 -0.001 0.000 0.220 298 D C -1.709 174.521 176.300 -0.118 0.000 1.236 298 D CA -0.516 53.424 54.000 -0.100 0.000 0.838 298 D CB 1.980 42.826 40.800 0.077 0.000 1.647 298 D HN 0.349 nan 8.370 nan 0.000 0.486 299 A N 2.620 125.338 122.820 -0.170 0.000 2.601 299 A HA 0.436 4.756 4.320 -0.001 0.000 0.291 299 A C -1.147 176.335 177.584 -0.169 0.000 1.075 299 A CA -0.782 51.161 52.037 -0.157 0.000 0.671 299 A CB 1.252 20.135 19.000 -0.194 0.000 1.277 299 A HN 0.480 nan 8.150 nan 0.000 0.417 300 D N 0.744 121.064 120.400 -0.134 0.000 2.443 300 D HA 0.364 5.003 4.640 -0.001 0.000 0.239 300 D C 1.371 177.574 176.300 -0.162 0.000 1.136 300 D CA 1.100 55.025 54.000 -0.124 0.000 0.879 300 D CB 0.662 41.401 40.800 -0.101 0.000 1.195 300 D HN 0.686 nan 8.370 nan 0.000 0.443 301 L N 0.592 121.721 121.223 -0.158 0.000 3.159 301 L HA -0.421 3.919 4.340 -0.001 0.000 0.370 301 L C 2.167 178.891 176.870 -0.243 0.000 1.458 301 L CA 2.030 56.764 54.840 -0.176 0.000 3.093 301 L CB -1.256 40.712 42.059 -0.150 0.000 1.152 301 L HN 0.536 nan 8.230 nan 0.000 0.779 302 R N 1.895 122.234 120.500 -0.270 0.000 2.200 302 R HA 0.277 4.617 4.340 -0.001 0.000 0.208 302 R C 1.238 177.266 176.300 -0.454 0.000 1.033 302 R CA 1.151 57.068 56.100 -0.305 0.000 1.000 302 R CB 0.044 30.193 30.300 -0.251 0.000 0.906 302 R HN 0.688 nan 8.270 nan 0.000 0.462 303 G N 1.997 110.376 108.800 -0.701 0.000 2.512 303 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.254 303 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.254 303 G C -0.099 174.272 174.900 -0.882 0.000 1.199 303 G CA 0.267 44.570 45.100 -1.329 0.000 0.941 303 G HN 0.311 nan 8.290 nan 0.000 0.569 304 K N 1.391 121.247 120.400 -0.907 0.000 2.458 304 K HA 0.347 4.667 4.320 -0.001 0.000 0.194 304 K C 1.393 177.700 176.600 -0.488 0.000 1.024 304 K CA 0.393 56.285 56.287 -0.659 0.000 1.108 304 K CB 0.350 32.453 32.500 -0.661 0.000 0.846 304 K HN 0.811 nan 8.250 nan 0.000 0.518 305 G N 1.666 110.210 108.800 -0.427 0.000 2.414 305 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.236 305 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.236 305 G C -0.505 174.352 174.900 -0.072 0.000 1.293 305 G CA -0.380 44.637 45.100 -0.138 0.000 0.869 305 G HN 0.170 nan 8.290 nan 0.000 0.556 306 F N 0.976 120.870 119.950 -0.094 0.000 2.450 306 F HA 0.449 4.975 4.527 -0.001 0.000 0.339 306 F C 0.176 175.926 175.800 -0.084 0.000 1.146 306 F CA -0.208 57.742 58.000 -0.084 0.000 1.267 306 F CB 1.429 40.408 39.000 -0.036 0.000 1.178 306 F HN 0.472 nan 8.300 nan 0.000 0.585 307 D N 3.270 122.902 120.400 -1.280 0.000 2.804 307 D HA 0.199 4.838 4.640 -0.001 0.000 0.209 307 D C -0.114 175.586 176.300 -1.000 0.000 1.314 307 D CA -0.512 52.961 54.000 -0.878 0.000 0.894 307 D CB 0.800 41.331 40.800 -0.450 0.000 1.615 307 D HN 0.381 nan 8.370 nan 0.000 0.571 308 N N 1.796 120.118 118.700 -0.630 0.000 2.084 308 N HA -0.108 4.631 4.740 -0.001 0.000 0.190 308 N C 1.792 177.184 175.510 -0.197 0.000 1.030 308 N CA 1.053 53.925 53.050 -0.297 0.000 0.849 308 N CB -0.082 38.385 38.487 -0.034 0.000 1.012 308 N HN 0.308 nan 8.380 nan 0.000 0.423 309 V N 2.515 122.327 119.914 -0.170 0.000 2.252 309 V HA -0.216 3.904 4.120 -0.001 0.000 0.249 309 V C 2.545 178.544 176.094 -0.159 0.000 1.056 309 V CA 1.227 63.450 62.300 -0.129 0.000 1.022 309 V CB -0.623 31.122 31.823 -0.129 0.000 0.641 309 V HN 0.325 nan 8.190 nan 0.000 0.445 310 L N -0.707 120.377 121.223 -0.232 0.000 2.034 310 L HA -0.304 4.035 4.340 -0.001 0.000 0.217 310 L C 2.393 179.108 176.870 -0.258 0.000 1.077 310 L CA 2.966 57.658 54.840 -0.245 0.000 0.769 310 L CB -0.589 41.284 42.059 -0.310 0.000 0.890 310 L HN 0.463 nan 8.230 nan 0.000 0.435 311 M N -1.648 117.765 119.600 -0.311 0.000 2.236 311 M HA -0.131 4.348 4.480 -0.001 0.000 0.266 311 M C 2.061 178.147 176.300 -0.357 0.000 1.070 311 M CA 1.219 56.336 55.300 -0.305 0.000 1.137 311 M CB 0.050 32.524 32.600 -0.210 0.000 1.378 311 M HN 0.039 nan 8.290 nan 0.000 0.426 312 V N 0.178 119.937 119.914 -0.257 0.000 2.295 312 V HA -0.312 3.807 4.120 -0.001 0.000 0.246 312 V C 2.560 178.580 176.094 -0.124 0.000 1.049 312 V CA 2.230 64.423 62.300 -0.178 0.000 1.024 312 V CB -1.319 30.540 31.823 0.059 0.000 0.648 312 V HN 0.607 nan 8.190 nan 0.000 0.447 313 H N 0.071 119.030 119.070 -0.185 0.000 2.293 313 H HA -0.192 4.364 4.556 -0.001 0.000 0.300 313 H C 2.228 177.414 175.328 -0.237 0.000 1.082 313 H CA 2.150 58.093 56.048 -0.175 0.000 1.308 313 H CB -0.025 29.633 29.762 -0.173 0.000 1.375 313 H HN 0.388 nan 8.280 nan 0.000 0.495 314 D N -0.253 119.965 120.400 -0.304 0.000 2.158 314 D HA -0.151 4.488 4.640 -0.001 0.000 0.197 314 D C 2.197 178.109 176.300 -0.647 0.000 0.995 314 D CA 1.016 54.707 54.000 -0.514 0.000 0.846 314 D CB -0.465 39.920 40.800 -0.692 0.000 0.941 314 D HN 0.553 nan 8.370 nan 0.000 0.456 315 H N -0.210 118.508 119.070 -0.587 0.000 2.423 315 H HA 0.075 4.631 4.556 -0.001 0.000 0.297 315 H C 2.012 177.211 175.328 -0.215 0.000 1.075 315 H CA 1.123 56.868 56.048 -0.504 0.000 1.342 315 H CB 0.066 29.306 29.762 -0.869 0.000 1.395 315 H HN 0.102 nan 8.280 nan 0.000 0.530 316 A N 1.214 123.970 122.820 -0.106 0.000 1.902 316 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 316 A C 2.659 180.230 177.584 -0.022 0.000 1.181 316 A CA 0.905 52.920 52.037 -0.038 0.000 0.623 316 A CB -0.791 18.136 19.000 -0.122 0.000 0.818 316 A HN 0.247 nan 8.150 nan 0.000 0.443 317 L N -1.194 119.916 121.223 -0.188 0.000 2.017 317 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 317 L C 2.909 179.931 176.870 0.255 0.000 1.073 317 L CA 1.535 56.340 54.840 -0.058 0.000 0.745 317 L CB -0.502 41.327 42.059 -0.382 0.000 0.894 317 L HN 0.418 nan 8.230 nan 0.000 0.432 318 M N -0.848 118.802 119.600 0.082 0.000 2.159 318 M HA -0.235 4.245 4.480 -0.001 0.000 0.263 318 M C 1.959 178.423 176.300 0.274 0.000 1.063 318 M CA 1.556 56.969 55.300 0.189 0.000 1.110 318 M CB -0.558 31.974 32.600 -0.112 0.000 1.374 318 M HN 0.298 nan 8.290 nan 0.000 0.411 319 D N -0.366 120.172 120.400 0.229 0.000 2.097 319 D HA -0.205 4.435 4.640 -0.001 0.000 0.195 319 D C 1.752 178.226 176.300 0.291 0.000 0.989 319 D CA 1.333 55.486 54.000 0.255 0.000 0.827 319 D CB -0.156 40.787 40.800 0.238 0.000 0.966 319 D HN 0.483 nan 8.370 nan 0.000 0.456 320 W N 1.353 122.735 121.300 0.136 0.000 2.335 320 W HA -0.210 4.449 4.660 -0.001 0.000 0.311 320 W C 2.121 178.763 176.519 0.205 0.000 1.213 320 W CA 1.108 58.538 57.345 0.143 0.000 1.274 320 W CB -0.605 28.913 29.460 0.098 0.000 1.148 320 W HN -0.014 nan 8.180 nan 0.000 0.498 321 I N 0.924 121.655 120.570 0.268 0.000 2.493 321 I HA 0.070 4.240 4.170 -0.001 0.000 0.254 321 I C 1.987 178.243 176.117 0.232 0.000 1.160 321 I CA 1.985 63.352 61.300 0.112 0.000 1.445 321 I CB -0.668 37.727 38.000 0.658 0.000 1.086 321 I HN 0.360 nan 8.210 nan 0.000 0.433 322 G N -0.208 108.754 108.800 0.271 0.000 2.148 322 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.203 322 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.203 322 G C 0.521 175.493 174.900 0.120 0.000 0.993 322 G CA -0.025 45.215 45.100 0.233 0.000 0.661 322 G HN 0.826 nan 8.290 nan 0.000 0.518 323 A N 0.466 123.383 122.820 0.161 0.000 2.488 323 A HA 0.564 4.884 4.320 -0.001 0.000 0.249 323 A C 1.131 178.695 177.584 -0.032 0.000 1.083 323 A CA 0.857 52.798 52.037 -0.161 0.000 0.768 323 A CB 0.164 19.274 19.000 0.183 0.000 1.017 323 A HN 1.125 nan 8.150 nan 0.000 0.496 324 N N 0.314 118.918 118.700 -0.160 0.000 2.205 324 N HA 0.111 4.851 4.740 -0.001 0.000 0.201 324 N C -0.112 175.467 175.510 0.116 0.000 1.128 324 N CA 0.503 53.570 53.050 0.028 0.000 0.867 324 N CB 0.339 38.723 38.487 -0.173 0.000 0.996 324 N HN 0.651 nan 8.380 nan 0.000 0.503 325 S N -1.316 114.429 115.700 0.075 0.000 2.615 325 S HA 0.698 5.168 4.470 -0.001 0.000 0.269 325 S C -1.349 173.362 174.600 0.185 0.000 1.161 325 S CA -0.918 57.343 58.200 0.102 0.000 0.817 325 S CB 1.326 64.620 63.200 0.156 0.000 1.131 325 S HN 0.418 nan 8.310 nan 0.000 0.467 326 Y N -1.238 119.043 120.300 -0.031 0.000 2.779 326 Y HA 0.770 5.320 4.550 -0.001 0.000 0.340 326 Y C -1.233 174.565 175.900 -0.169 0.000 1.252 326 Y CA -1.243 56.817 58.100 -0.067 0.000 1.072 326 Y CB 0.871 39.306 38.460 -0.041 0.000 1.343 326 Y HN 1.033 nan 8.280 nan 0.000 0.450 327 R N 1.261 121.745 120.500 -0.027 0.000 2.513 327 R HA 0.456 4.796 4.340 -0.001 0.000 0.301 327 R C -1.141 174.962 176.300 -0.329 0.000 0.968 327 R CA -0.425 55.527 56.100 -0.247 0.000 0.872 327 R CB 1.703 31.874 30.300 -0.215 0.000 1.177 327 R HN 0.981 nan 8.270 nan 0.000 0.444 328 T N 1.731 115.902 114.554 -0.638 0.000 2.759 328 T HA 0.070 4.419 4.350 -0.001 0.000 0.273 328 T C -0.053 174.227 174.700 -0.699 0.000 0.938 328 T CA -0.437 60.915 62.100 -1.246 0.000 1.197 328 T CB -0.082 68.139 68.868 -1.079 0.000 0.887 328 T HN 0.500 nan 8.240 nan 0.000 0.540 329 S N 4.289 119.596 115.700 -0.656 0.000 2.430 329 S HA 0.334 4.803 4.470 -0.001 0.000 0.289 329 S C 0.064 174.084 174.600 -0.966 0.000 1.143 329 S CA -0.936 56.814 58.200 -0.749 0.000 1.067 329 S CB -0.066 62.656 63.200 -0.797 0.000 0.964 329 S HN 0.874 nan 8.310 nan 0.000 0.485 330 H N -0.221 118.612 119.070 -0.395 0.000 3.428 330 H HA -0.158 4.398 4.556 -0.001 0.000 0.204 330 H C -0.445 174.745 175.328 -0.231 0.000 1.078 330 H CA 1.638 57.558 56.048 -0.213 0.000 1.183 330 H CB -2.895 26.895 29.762 0.046 0.000 1.132 330 H HN 0.984 nan 8.280 nan 0.000 0.323 331 Y N -5.712 114.532 120.300 -0.095 0.000 2.786 331 Y HA 0.543 5.092 4.550 -0.001 0.000 0.365 331 Y C -3.249 172.559 175.900 -0.152 0.000 1.171 331 Y CA -2.647 55.245 58.100 -0.346 0.000 1.214 331 Y CB 0.177 37.936 38.460 -1.169 0.000 1.411 331 Y HN -0.231 nan 8.280 nan 0.000 0.485 332 P HA 0.150 nan 4.420 nan 0.000 0.271 332 P C -0.804 176.778 177.300 0.470 0.000 1.220 332 P CA 0.509 63.768 63.100 0.264 0.000 0.768 332 P CB 0.203 32.088 31.700 0.308 0.000 0.848 333 Y N 1.674 122.066 120.300 0.154 0.000 2.289 333 Y HA 0.436 4.986 4.550 -0.001 0.000 0.332 333 Y C 1.254 177.240 175.900 0.144 0.000 1.324 333 Y CA -1.876 56.325 58.100 0.170 0.000 1.478 333 Y CB -0.140 38.398 38.460 0.130 0.000 1.378 333 Y HN 0.347 nan 8.280 nan 0.000 0.558 334 A N 1.011 123.981 122.820 0.250 0.000 2.531 334 A HA 0.071 4.391 4.320 -0.001 0.000 0.236 334 A C 1.137 178.751 177.584 0.050 0.000 1.062 334 A CA -0.231 51.854 52.037 0.080 0.000 0.760 334 A CB -0.063 18.913 19.000 -0.040 0.000 0.995 334 A HN 0.862 nan 8.150 nan 0.000 0.501 335 E N 1.330 121.518 120.200 -0.020 0.000 2.118 335 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 335 E C 1.532 178.114 176.600 -0.030 0.000 0.992 335 E CA 1.924 58.320 56.400 -0.007 0.000 0.804 335 E CB -0.140 29.581 29.700 0.035 0.000 0.741 335 E HN 0.834 nan 8.360 nan 0.000 0.458 336 E N -0.054 120.090 120.200 -0.094 0.000 2.130 336 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 336 E C 1.799 178.496 176.600 0.162 0.000 0.998 336 E CA 1.186 57.585 56.400 -0.002 0.000 0.806 336 E CB -0.099 29.515 29.700 -0.143 0.000 0.738 336 E HN 0.231 nan 8.360 nan 0.000 0.459 337 M N -0.255 119.453 119.600 0.179 0.000 2.080 337 M HA -0.136 4.344 4.480 -0.001 0.000 0.260 337 M C 1.998 178.448 176.300 0.251 0.000 1.068 337 M CA 1.193 56.661 55.300 0.280 0.000 1.109 337 M CB -0.733 32.078 32.600 0.352 0.000 1.342 337 M HN 0.160 nan 8.290 nan 0.000 0.405 338 L N 0.341 121.598 121.223 0.056 0.000 2.027 338 L HA -0.196 4.144 4.340 -0.001 0.000 0.206 338 L C 2.148 178.988 176.870 -0.051 0.000 1.074 338 L CA 1.742 56.492 54.840 -0.150 0.000 0.745 338 L CB -1.655 39.994 42.059 -0.683 0.000 0.898 338 L HN 0.324 nan 8.230 nan 0.000 0.433 339 D N -1.057 119.348 120.400 0.009 0.000 2.116 339 D HA -0.285 4.354 4.640 -0.001 0.000 0.193 339 D C 2.007 178.429 176.300 0.202 0.000 0.998 339 D CA 1.159 55.248 54.000 0.150 0.000 0.836 339 D CB -0.178 40.711 40.800 0.149 0.000 0.951 339 D HN 0.453 nan 8.370 nan 0.000 0.449 340 W N 2.166 123.494 121.300 0.046 0.000 2.354 340 W HA -0.164 4.495 4.660 -0.001 0.000 0.315 340 W C 2.365 178.950 176.519 0.109 0.000 1.206 340 W CA 1.918 59.277 57.345 0.024 0.000 1.290 340 W CB -0.552 28.777 29.460 -0.218 0.000 1.152 340 W HN -0.052 nan 8.180 nan 0.000 0.489 341 A N 0.864 123.982 122.820 0.497 0.000 1.883 341 A HA -0.271 4.048 4.320 -0.001 0.000 0.217 341 A C 1.759 179.576 177.584 0.387 0.000 1.186 341 A CA 2.321 54.623 52.037 0.442 0.000 0.624 341 A CB -1.174 18.011 19.000 0.309 0.000 0.822 341 A HN 0.278 nan 8.150 nan 0.000 0.444 342 D N -0.836 119.751 120.400 0.312 0.000 2.123 342 D HA -0.164 4.476 4.640 -0.001 0.000 0.196 342 D C 1.892 178.411 176.300 0.365 0.000 0.992 342 D CA 1.648 55.872 54.000 0.373 0.000 0.833 342 D CB -0.311 40.652 40.800 0.272 0.000 0.954 342 D HN 0.730 nan 8.370 nan 0.000 0.455 343 E N -1.016 119.279 120.200 0.158 0.000 2.216 343 E HA -0.119 4.231 4.350 -0.001 0.000 0.192 343 E C 1.225 177.697 176.600 -0.213 0.000 0.988 343 E CA 0.585 56.951 56.400 -0.056 0.000 0.834 343 E CB 0.175 29.769 29.700 -0.178 0.000 0.772 343 E HN 0.337 nan 8.360 nan 0.000 0.479 344 H N -1.770 117.226 119.070 -0.122 0.000 2.648 344 H HA 0.261 4.816 4.556 -0.001 0.000 0.265 344 H C 0.666 175.950 175.328 -0.073 0.000 0.961 344 H CA 0.689 56.660 56.048 -0.127 0.000 1.185 344 H CB 1.509 31.229 29.762 -0.069 0.000 1.449 344 H HN 0.248 nan 8.280 nan 0.000 0.523 345 G N 1.024 109.872 108.800 0.080 0.000 2.204 345 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.244 345 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.244 345 G C -0.180 174.849 174.900 0.215 0.000 1.062 345 G CA 0.082 45.098 45.100 -0.140 0.000 0.798 345 G HN 0.294 nan 8.290 nan 0.000 0.496 346 I N 0.607 121.408 120.570 0.384 0.000 2.331 346 I HA 0.475 4.644 4.170 -0.001 0.000 0.292 346 I C 1.016 177.286 176.117 0.256 0.000 0.998 346 I CA -1.163 60.346 61.300 0.349 0.000 1.267 346 I CB 1.708 39.961 38.000 0.421 0.000 1.386 346 I HN 0.180 nan 8.210 nan 0.000 0.476 347 V N 6.453 126.441 119.914 0.122 0.000 2.607 347 V HA 0.535 4.655 4.120 -0.001 0.000 0.289 347 V C -0.325 175.630 176.094 -0.233 0.000 1.053 347 V CA -0.189 62.072 62.300 -0.064 0.000 0.996 347 V CB 1.669 33.347 31.823 -0.241 0.000 0.995 347 V HN 0.458 nan 8.190 nan 0.000 0.476 348 V N 6.854 126.564 119.914 -0.340 0.000 2.409 348 V HA 0.424 4.544 4.120 -0.001 0.000 0.290 348 V C 0.100 175.916 176.094 -0.464 0.000 1.017 348 V CA -0.425 61.541 62.300 -0.556 0.000 0.841 348 V CB 1.412 32.889 31.823 -0.576 0.000 1.003 348 V HN 0.870 nan 8.190 nan 0.000 0.426 349 I N 4.106 124.396 120.570 -0.467 0.000 2.406 349 I HA 0.152 4.322 4.170 -0.001 0.000 0.293 349 I C 0.115 176.007 176.117 -0.374 0.000 1.101 349 I CA 0.286 61.336 61.300 -0.418 0.000 1.334 349 I CB 0.400 38.135 38.000 -0.443 0.000 1.421 349 I HN 0.553 nan 8.210 nan 0.000 0.513 350 D N 7.590 127.800 120.400 -0.318 0.000 2.313 350 D HA 0.180 4.819 4.640 -0.001 0.000 0.239 350 D C -0.342 175.933 176.300 -0.041 0.000 1.142 350 D CA -0.090 53.782 54.000 -0.215 0.000 0.847 350 D CB 0.995 41.672 40.800 -0.205 0.000 1.082 350 D HN 0.521 nan 8.370 nan 0.000 0.480 351 E N 2.068 122.217 120.200 -0.085 0.000 2.235 351 E HA 0.433 4.782 4.350 -0.001 0.000 0.265 351 E C -0.733 175.901 176.600 0.056 0.000 0.940 351 E CA -0.707 55.689 56.400 -0.007 0.000 0.819 351 E CB 1.692 31.346 29.700 -0.077 0.000 1.206 351 E HN 0.357 nan 8.360 nan 0.000 0.409 352 T N 0.247 114.871 114.554 0.116 0.000 2.923 352 T HA 0.484 4.833 4.350 -0.001 0.000 0.281 352 T C 0.511 175.299 174.700 0.147 0.000 0.995 352 T CA 0.149 62.339 62.100 0.149 0.000 0.985 352 T CB 1.160 70.136 68.868 0.180 0.000 1.114 352 T HN 0.476 nan 8.240 nan 0.000 0.548 353 A N 1.060 123.988 122.820 0.181 0.000 2.265 353 A HA 0.503 4.822 4.320 -0.001 0.000 0.213 353 A C 1.279 178.973 177.584 0.184 0.000 1.255 353 A CA 0.424 52.591 52.037 0.217 0.000 0.862 353 A CB -1.006 18.210 19.000 0.360 0.000 0.852 353 A HN 0.970 nan 8.150 nan 0.000 0.484 354 A N 0.836 123.766 122.820 0.183 0.000 3.056 354 A HA 0.503 4.823 4.320 -0.001 0.000 0.274 354 A C 0.470 178.236 177.584 0.304 0.000 1.661 354 A CA -0.014 52.184 52.037 0.269 0.000 1.363 354 A CB -1.120 18.049 19.000 0.282 0.000 1.139 354 A HN 0.843 nan 8.150 nan 0.000 0.598 355 V N -1.995 117.988 119.914 0.115 0.000 3.177 355 V HA 0.941 5.060 4.120 -0.001 0.000 0.319 355 V C 1.174 177.244 176.094 -0.040 0.000 1.125 355 V CA -0.231 62.108 62.300 0.064 0.000 1.029 355 V CB 0.764 32.582 31.823 -0.009 0.000 1.119 355 V HN 1.683 nan 8.190 nan 0.000 0.452 356 G N -0.293 108.563 108.800 0.093 0.000 2.179 356 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.260 356 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.260 356 G C 0.050 175.042 174.900 0.155 0.000 0.977 356 G CA 0.517 45.729 45.100 0.188 0.000 0.641 356 G HN 0.875 nan 8.290 nan 0.000 0.533 357 F N 1.468 121.572 119.950 0.256 0.000 2.733 357 F HA 0.285 4.812 4.527 -0.001 0.000 0.301 357 F C 1.247 177.132 175.800 0.142 0.000 1.240 357 F CA 0.424 58.563 58.000 0.231 0.000 1.432 357 F CB -0.009 39.160 39.000 0.281 0.000 1.089 357 F HN 0.220 nan 8.300 nan 0.000 0.533 358 N N 0.244 119.085 118.700 0.236 0.000 2.295 358 N HA 0.291 5.031 4.740 -0.001 0.000 0.293 358 N C -0.181 175.333 175.510 0.008 0.000 1.040 358 N CA -0.325 52.825 53.050 0.167 0.000 0.840 358 N CB 1.564 40.189 38.487 0.231 0.000 1.468 358 N HN 0.131 nan 8.380 nan 0.000 0.478 359 L N 1.507 122.704 121.223 -0.043 0.000 2.766 359 L HA 0.220 4.560 4.340 -0.001 0.000 0.242 359 L C 1.871 178.687 176.870 -0.090 0.000 1.136 359 L CA 0.021 54.762 54.840 -0.166 0.000 0.933 359 L CB 0.148 42.092 42.059 -0.191 0.000 1.241 359 L HN 0.493 nan 8.230 nan 0.000 0.522 360 S N 1.097 116.781 115.700 -0.026 0.000 2.335 360 S HA -0.023 4.447 4.470 -0.001 0.000 0.216 360 S C 0.922 175.450 174.600 -0.119 0.000 1.032 360 S CA 0.468 58.596 58.200 -0.121 0.000 1.000 360 S CB -0.230 62.812 63.200 -0.264 0.000 0.928 360 S HN 0.225 nan 8.310 nan 0.000 0.434 361 L N 1.831 123.054 121.223 0.000 0.000 2.584 361 L HA 0.561 4.901 4.340 -0.001 0.000 0.272 361 L C 0.552 177.402 176.870 -0.034 0.000 1.195 361 L CA 0.152 54.986 54.840 -0.009 0.000 0.920 361 L CB -0.878 41.231 42.059 0.084 0.000 1.173 361 L HN 0.169 nan 8.230 nan 0.000 0.489 370 K N 1.174 121.603 120.400 0.047 0.000 2.156 370 K HA 0.749 5.069 4.320 -0.001 0.000 0.250 370 K C -2.650 173.967 176.600 0.028 0.000 0.955 370 K CA -1.434 54.895 56.287 0.071 0.000 0.855 370 K CB -0.321 32.204 32.500 0.041 0.000 1.101 370 K HN 0.118 nan 8.250 nan 0.000 0.434 371 P HA 0.131 nan 4.420 nan 0.000 0.266 371 P C -0.374 176.877 177.300 -0.081 0.000 1.195 371 P CA -0.158 62.904 63.100 -0.062 0.000 0.768 371 P CB 1.087 32.683 31.700 -0.174 0.000 0.838 372 K N 0.926 121.284 120.400 -0.070 0.000 2.228 372 K HA -0.044 4.275 4.320 -0.001 0.000 0.202 372 K C 0.694 177.253 176.600 -0.068 0.000 1.051 372 K CA 1.047 57.299 56.287 -0.058 0.000 0.960 372 K CB -0.182 32.294 32.500 -0.039 0.000 0.743 372 K HN 0.489 nan 8.250 nan 0.000 0.458 373 E N 0.340 120.484 120.200 -0.094 0.000 2.145 373 E HA 0.085 4.435 4.350 -0.001 0.000 0.270 373 E C 0.616 177.113 176.600 -0.171 0.000 0.906 373 E CA -0.310 56.039 56.400 -0.084 0.000 0.761 373 E CB 0.728 30.397 29.700 -0.052 0.000 1.116 373 E HN -0.164 nan 8.360 nan 0.000 0.408 374 L N 4.869 125.995 121.223 -0.162 0.000 1.990 374 L HA -0.147 4.192 4.340 -0.001 0.000 0.213 374 L C 0.452 176.989 176.870 -0.554 0.000 1.072 374 L CA 2.106 56.719 54.840 -0.379 0.000 0.755 374 L CB -0.725 41.117 42.059 -0.363 0.000 0.889 374 L HN 0.765 nan 8.230 nan 0.000 0.432 375 Y N -0.187 120.013 120.300 -0.166 0.000 2.683 375 Y HA 0.204 4.754 4.550 -0.001 0.000 0.297 375 Y C 1.494 177.308 175.900 -0.143 0.000 1.147 375 Y CA -0.322 57.677 58.100 -0.169 0.000 1.274 375 Y CB -0.414 37.976 38.460 -0.118 0.000 1.143 375 Y HN 0.149 nan 8.280 nan 0.000 0.527 376 S N -1.114 114.525 115.700 -0.102 0.000 2.634 376 S HA 0.058 4.528 4.470 -0.001 0.000 0.261 376 S C 1.300 175.828 174.600 -0.120 0.000 1.271 376 S CA -0.707 57.435 58.200 -0.096 0.000 0.985 376 S CB 1.028 64.151 63.200 -0.128 0.000 0.968 376 S HN 0.326 nan 8.310 nan 0.000 0.568 377 E N 0.941 121.093 120.200 -0.081 0.000 2.204 377 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 377 E C 1.859 178.388 176.600 -0.117 0.000 0.990 377 E CA 1.259 57.617 56.400 -0.069 0.000 0.821 377 E CB -0.263 29.416 29.700 -0.036 0.000 0.750 377 E HN 0.786 nan 8.360 nan 0.000 0.477 378 E N 0.169 120.270 120.200 -0.164 0.000 2.150 378 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 378 E C 1.630 177.965 176.600 -0.440 0.000 0.985 378 E CA 1.112 57.395 56.400 -0.195 0.000 0.814 378 E CB 0.077 29.681 29.700 -0.160 0.000 0.752 378 E HN 0.166 nan 8.360 nan 0.000 0.466 379 A N 0.769 123.181 122.820 -0.681 0.000 2.284 379 A HA 0.245 4.564 4.320 -0.001 0.000 0.219 379 A C 0.762 177.851 177.584 -0.824 0.000 2.353 379 A CA -0.107 51.035 52.037 -1.492 0.000 1.164 379 A CB 0.142 18.124 19.000 -1.698 0.000 1.293 379 A HN 0.096 nan 8.150 nan 0.000 0.586 380 V N 2.997 122.589 119.914 -0.538 0.000 2.239 380 V HA 0.383 4.503 4.120 -0.001 0.000 0.267 380 V C -0.756 175.313 176.094 -0.041 0.000 1.056 380 V CA -0.655 61.556 62.300 -0.148 0.000 0.830 380 V CB -0.573 31.103 31.823 -0.244 0.000 1.090 380 V HN 0.742 nan 8.190 nan 0.000 0.459 381 N N 4.558 123.280 118.700 0.037 0.000 2.431 381 N HA 0.407 5.146 4.740 -0.001 0.000 0.289 381 N C 1.409 177.010 175.510 0.152 0.000 1.277 381 N CA 0.055 53.146 53.050 0.069 0.000 0.972 381 N CB 0.346 38.854 38.487 0.036 0.000 1.143 381 N HN 0.283 nan 8.380 nan 0.000 0.578 382 G N -0.920 107.943 108.800 0.105 0.000 2.422 382 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.218 382 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.218 382 G C 1.174 176.126 174.900 0.087 0.000 1.146 382 G CA 0.769 45.920 45.100 0.085 0.000 0.769 382 G HN 0.761 nan 8.290 nan 0.000 0.547 383 E N -0.254 119.998 120.200 0.086 0.000 2.209 383 E HA -0.102 4.248 4.350 -0.001 0.000 0.196 383 E C 2.510 179.189 176.600 0.132 0.000 0.993 383 E CA 1.436 57.887 56.400 0.084 0.000 0.819 383 E CB 0.023 29.765 29.700 0.070 0.000 0.745 383 E HN 0.413 nan 8.360 nan 0.000 0.477 384 T N -0.036 114.637 114.554 0.199 0.000 2.809 384 T HA -0.154 4.196 4.350 -0.001 0.000 0.260 384 T C 1.741 176.648 174.700 0.345 0.000 1.039 384 T CA 0.982 63.264 62.100 0.302 0.000 1.141 384 T CB -0.191 68.911 68.868 0.390 0.000 0.869 384 T HN 0.215 nan 8.240 nan 0.000 0.437 385 Q N 0.485 120.478 119.800 0.321 0.000 2.197 385 Q HA -0.254 4.086 4.340 -0.001 0.000 0.207 385 Q C 2.373 178.376 176.000 0.004 0.000 0.984 385 Q CA 1.588 57.414 55.803 0.039 0.000 0.869 385 Q CB -0.070 28.504 28.738 -0.275 0.000 0.906 385 Q HN 0.417 nan 8.270 nan 0.000 0.426 386 Q N -0.052 119.776 119.800 0.046 0.000 2.046 386 Q HA -0.088 4.251 4.340 -0.001 0.000 0.200 386 Q C 1.824 177.870 176.000 0.077 0.000 0.975 386 Q CA 1.902 57.724 55.803 0.031 0.000 0.836 386 Q CB -0.465 28.287 28.738 0.022 0.000 0.896 386 Q HN 0.427 nan 8.270 nan 0.000 0.428 387 A N -0.544 122.347 122.820 0.119 0.000 1.908 387 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 387 A C 1.985 179.680 177.584 0.185 0.000 1.181 387 A CA 1.917 54.029 52.037 0.126 0.000 0.627 387 A CB -1.112 17.968 19.000 0.133 0.000 0.818 387 A HN 0.722 nan 8.150 nan 0.000 0.445 388 H N -1.067 118.097 119.070 0.156 0.000 2.253 388 H HA -0.158 4.397 4.556 -0.001 0.000 0.296 388 H C 2.014 177.393 175.328 0.085 0.000 1.074 388 H CA 1.688 57.843 56.048 0.179 0.000 1.263 388 H CB -0.163 29.711 29.762 0.186 0.000 1.363 388 H HN 0.356 nan 8.280 nan 0.000 0.489 389 L N 1.119 122.463 121.223 0.201 0.000 2.010 389 L HA -0.296 4.044 4.340 -0.001 0.000 0.219 389 L C 2.490 179.404 176.870 0.073 0.000 1.077 389 L CA 2.462 57.344 54.840 0.070 0.000 0.773 389 L CB -1.208 40.838 42.059 -0.022 0.000 0.892 389 L HN 0.441 nan 8.230 nan 0.000 0.436 390 Q N -0.398 119.443 119.800 0.067 0.000 2.096 390 Q HA -0.250 4.090 4.340 -0.001 0.000 0.208 390 Q C 2.128 178.170 176.000 0.070 0.000 0.993 390 Q CA 2.827 58.658 55.803 0.048 0.000 0.862 390 Q CB -0.610 28.147 28.738 0.032 0.000 0.915 390 Q HN 0.685 nan 8.270 nan 0.000 0.416 391 A N -0.082 122.802 122.820 0.107 0.000 1.898 391 A HA -0.120 4.200 4.320 -0.001 0.000 0.216 391 A C 2.077 179.734 177.584 0.123 0.000 1.181 391 A CA 1.562 53.674 52.037 0.124 0.000 0.620 391 A CB -0.770 18.307 19.000 0.129 0.000 0.819 391 A HN 0.522 nan 8.150 nan 0.000 0.442 392 I N -0.610 120.045 120.570 0.141 0.000 2.315 392 I HA -0.237 3.933 4.170 -0.001 0.000 0.248 392 I C 2.405 178.495 176.117 -0.046 0.000 1.117 392 I CA 1.612 62.953 61.300 0.067 0.000 1.404 392 I CB -0.401 37.652 38.000 0.089 0.000 1.071 392 I HN 0.305 nan 8.210 nan 0.000 0.419 393 K N 1.649 122.038 120.400 -0.018 0.000 1.987 393 K HA -0.244 4.076 4.320 -0.001 0.000 0.216 393 K C 2.066 178.645 176.600 -0.035 0.000 1.051 393 K CA 2.147 58.405 56.287 -0.049 0.000 0.942 393 K CB -0.121 32.369 32.500 -0.018 0.000 0.722 393 K HN 0.356 nan 8.250 nan 0.000 0.444 394 E N 0.565 120.784 120.200 0.031 0.000 2.110 394 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 394 E C 2.069 178.721 176.600 0.087 0.000 0.988 394 E CA 0.936 57.382 56.400 0.076 0.000 0.804 394 E CB -0.137 29.648 29.700 0.142 0.000 0.745 394 E HN 0.204 nan 8.360 nan 0.000 0.458 395 L N 1.324 122.595 121.223 0.080 0.000 1.989 395 L HA -0.210 4.130 4.340 -0.001 0.000 0.211 395 L C 2.137 179.052 176.870 0.076 0.000 1.071 395 L CA 1.692 56.602 54.840 0.116 0.000 0.749 395 L CB -0.293 41.837 42.059 0.119 0.000 0.890 395 L HN 0.094 nan 8.230 nan 0.000 0.431 396 I N -0.403 120.056 120.570 -0.185 0.000 2.286 396 I HA -0.280 3.889 4.170 -0.001 0.000 0.248 396 I C 2.555 178.670 176.117 -0.003 0.000 1.115 396 I CA 1.084 62.202 61.300 -0.303 0.000 1.392 396 I CB -0.760 36.880 38.000 -0.601 0.000 1.065 396 I HN 0.375 nan 8.210 nan 0.000 0.418 397 A N 1.732 124.551 122.820 -0.001 0.000 2.019 397 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 397 A C 2.183 179.820 177.584 0.089 0.000 1.164 397 A CA 2.027 54.087 52.037 0.038 0.000 0.644 397 A CB -0.461 18.561 19.000 0.036 0.000 0.805 397 A HN 0.584 nan 8.150 nan 0.000 0.449 398 R N -2.152 118.431 120.500 0.138 0.000 2.437 398 R HA 0.294 4.633 4.340 -0.001 0.000 0.257 398 R C -0.079 176.369 176.300 0.246 0.000 0.927 398 R CA 0.800 57.000 56.100 0.166 0.000 1.078 398 R CB -0.106 30.295 30.300 0.169 0.000 1.161 398 R HN 0.150 nan 8.270 nan 0.000 0.529 399 D N 0.517 121.110 120.400 0.322 0.000 2.500 399 D HA -0.021 4.618 4.640 -0.001 0.000 0.218 399 D C 0.925 177.444 176.300 0.364 0.000 1.140 399 D CA 0.190 54.458 54.000 0.446 0.000 0.830 399 D CB 0.420 41.522 40.800 0.504 0.000 1.055 399 D HN 0.173 nan 8.370 nan 0.000 0.512 400 K N 1.017 121.619 120.400 0.337 0.000 2.211 400 K HA -0.091 4.228 4.320 -0.001 0.000 0.204 400 K C 0.870 177.516 176.600 0.077 0.000 1.047 400 K CA 1.109 57.563 56.287 0.278 0.000 0.935 400 K CB -0.240 32.373 32.500 0.188 0.000 0.728 400 K HN -0.002 nan 8.250 nan 0.000 0.452 401 N N 0.646 119.335 118.700 -0.018 0.000 2.373 401 N HA -0.032 4.707 4.740 -0.001 0.000 0.181 401 N C -0.239 175.176 175.510 -0.158 0.000 1.082 401 N CA 0.146 53.134 53.050 -0.103 0.000 0.885 401 N CB -0.064 38.351 38.487 -0.121 0.000 0.977 401 N HN 0.298 nan 8.380 nan 0.000 0.462 402 H N 1.586 120.638 119.070 -0.030 0.000 3.086 402 H HA 0.076 4.632 4.556 -0.001 0.000 0.265 402 H C -1.233 173.979 175.328 -0.194 0.000 1.092 402 H CA -1.197 54.805 56.048 -0.076 0.000 1.487 402 H CB 1.023 30.754 29.762 -0.051 0.000 1.514 402 H HN 0.050 nan 8.280 nan 0.000 0.497 403 P HA -0.203 nan 4.420 nan 0.000 0.217 403 P C 1.625 178.593 177.300 -0.554 0.000 1.151 403 P CA 1.743 64.561 63.100 -0.470 0.000 0.849 403 P CB 0.265 31.533 31.700 -0.721 0.000 0.787 404 S N -1.494 114.030 115.700 -0.292 0.000 2.402 404 S HA -0.057 4.412 4.470 -0.001 0.000 0.229 404 S C 1.042 175.483 174.600 -0.264 0.000 1.021 404 S CA 0.488 58.571 58.200 -0.195 0.000 0.974 404 S CB -1.480 61.725 63.200 0.008 0.000 0.800 404 S HN -0.074 nan 8.310 nan 0.000 0.484 405 V N 4.069 123.808 119.914 -0.292 0.000 2.403 405 V HA 0.112 4.231 4.120 -0.001 0.000 0.265 405 V C 1.368 177.209 176.094 -0.422 0.000 1.034 405 V CA 0.190 62.244 62.300 -0.410 0.000 1.036 405 V CB 0.432 31.934 31.823 -0.535 0.000 1.032 405 V HN 0.515 nan 8.190 nan 0.000 0.478 406 V N 2.290 122.001 119.914 -0.339 0.000 3.590 406 V HA 0.429 4.549 4.120 -0.001 0.000 0.265 406 V C 0.311 176.352 176.094 -0.088 0.000 1.239 406 V CA 0.425 62.618 62.300 -0.177 0.000 1.117 406 V CB -0.181 31.603 31.823 -0.065 0.000 0.818 406 V HN 0.760 nan 8.190 nan 0.000 0.451 407 M N -0.357 119.061 119.600 -0.304 0.000 2.471 407 M HA 0.549 5.029 4.480 -0.001 0.000 0.284 407 M C -2.457 173.626 176.300 -0.362 0.000 1.203 407 M CA -0.538 54.629 55.300 -0.221 0.000 0.915 407 M CB 2.130 34.680 32.600 -0.082 0.000 1.734 407 M HN 0.145 nan 8.290 nan 0.000 0.485 408 W N 1.649 122.948 121.300 -0.001 0.000 2.449 408 W HA 0.692 5.351 4.660 -0.001 0.000 0.331 408 W C -0.140 176.362 176.519 -0.027 0.000 1.119 408 W CA -0.604 56.735 57.345 -0.010 0.000 1.240 408 W CB 1.819 31.296 29.460 0.028 0.000 1.251 408 W HN 0.645 nan 8.180 nan 0.000 0.576 409 S N 2.337 118.188 115.700 0.250 0.000 2.605 409 S HA 0.324 4.794 4.470 -0.001 0.000 0.308 409 S C 0.245 174.933 174.600 0.147 0.000 1.113 409 S CA -0.688 57.572 58.200 0.100 0.000 1.049 409 S CB 0.351 63.548 63.200 -0.005 0.000 1.001 409 S HN 0.411 nan 8.310 nan 0.000 0.480 410 I N 3.353 123.992 120.570 0.115 0.000 3.226 410 I HA 0.587 4.757 4.170 -0.001 0.000 0.277 410 I C 0.876 177.170 176.117 0.295 0.000 1.243 410 I CA 0.260 61.691 61.300 0.219 0.000 1.459 410 I CB -0.534 37.609 38.000 0.237 0.000 1.093 410 I HN 0.641 nan 8.210 nan 0.000 0.453 411 A N 0.506 123.412 122.820 0.143 0.000 2.544 411 A HA 0.596 4.916 4.320 -0.001 0.000 0.291 411 A C -1.608 176.017 177.584 0.067 0.000 1.055 411 A CA -0.742 51.410 52.037 0.192 0.000 0.651 411 A CB 0.853 20.027 19.000 0.290 0.000 1.296 411 A HN 0.112 nan 8.150 nan 0.000 0.431 412 N N 0.798 119.564 118.700 0.109 0.000 2.410 412 N HA 0.322 5.062 4.740 -0.001 0.000 0.287 412 N C -0.886 174.638 175.510 0.023 0.000 1.044 412 N CA 0.000 53.069 53.050 0.031 0.000 0.881 412 N CB 1.401 39.912 38.487 0.040 0.000 1.405 412 N HN 0.727 nan 8.380 nan 0.000 0.490 413 E N 0.082 120.267 120.200 -0.025 0.000 2.252 413 E HA -0.150 4.200 4.350 -0.001 0.000 0.218 413 E C -2.333 174.305 176.600 0.064 0.000 1.253 413 E CA 0.122 56.511 56.400 -0.018 0.000 0.705 413 E CB -1.007 28.688 29.700 -0.007 0.000 1.172 413 E HN 0.537 nan 8.360 nan 0.000 0.369 414 P HA 0.073 nan 4.420 nan 0.000 0.278 414 P C -0.224 177.175 177.300 0.164 0.000 1.238 414 P CA -0.240 62.972 63.100 0.186 0.000 0.794 414 P CB 0.658 32.399 31.700 0.069 0.000 0.955 415 D N 1.268 121.829 120.400 0.268 0.000 2.338 415 D HA 0.062 4.702 4.640 -0.001 0.000 0.255 415 D C 0.831 177.337 176.300 0.342 0.000 1.237 415 D CA 0.315 54.495 54.000 0.300 0.000 0.883 415 D CB 0.314 41.291 40.800 0.296 0.000 1.087 415 D HN 0.295 nan 8.370 nan 0.000 0.485 416 T N 0.671 115.386 114.554 0.268 0.000 3.069 416 T HA 0.129 4.479 4.350 -0.001 0.000 0.252 416 T C 1.641 176.474 174.700 0.221 0.000 1.053 416 T CA -0.131 62.116 62.100 0.245 0.000 0.964 416 T CB 0.269 69.237 68.868 0.167 0.000 1.005 416 T HN 0.236 nan 8.240 nan 0.000 0.532 417 R N 1.654 122.301 120.500 0.246 0.000 2.070 417 R HA 0.081 4.421 4.340 -0.001 0.000 0.233 417 R C -1.454 174.943 176.300 0.162 0.000 1.137 417 R CA 0.567 56.784 56.100 0.195 0.000 0.945 417 R CB -1.841 28.578 30.300 0.199 0.000 0.845 417 R HN 0.389 nan 8.270 nan 0.000 0.430 418 P HA -0.072 nan 4.420 nan 0.000 0.267 418 P C -1.020 176.358 177.300 0.131 0.000 1.201 418 P CA 0.122 63.328 63.100 0.178 0.000 0.775 418 P CB 0.385 32.249 31.700 0.275 0.000 0.854 419 Q N 1.357 121.207 119.800 0.083 0.000 2.361 419 Q HA 0.366 4.705 4.340 -0.001 0.000 0.276 419 Q C 0.598 176.590 176.000 -0.013 0.000 1.022 419 Q CA 0.372 56.194 55.803 0.032 0.000 0.898 419 Q CB -0.355 28.397 28.738 0.024 0.000 1.246 419 Q HN 0.786 nan 8.270 nan 0.000 0.410 420 G N 1.856 110.606 108.800 -0.082 0.000 2.385 420 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.294 420 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.294 420 G C 0.340 174.898 174.900 -0.570 0.000 1.070 420 G CA 0.157 45.138 45.100 -0.197 0.000 1.172 420 G HN 1.255 nan 8.290 nan 0.000 0.516 421 A N 0.206 122.759 122.820 -0.444 0.000 2.035 421 A HA 0.415 4.734 4.320 -0.001 0.000 0.208 421 A C 2.050 179.579 177.584 -0.092 0.000 1.206 421 A CA 1.451 53.150 52.037 -0.564 0.000 0.773 421 A CB 0.013 18.984 19.000 -0.048 0.000 0.878 421 A HN 0.537 nan 8.150 nan 0.000 0.469 422 R N 0.563 121.051 120.500 -0.021 0.000 2.148 422 R HA -0.111 4.229 4.340 -0.001 0.000 0.223 422 R C 2.031 178.334 176.300 0.005 0.000 1.088 422 R CA 1.431 57.568 56.100 0.062 0.000 0.985 422 R CB -0.036 30.284 30.300 0.034 0.000 0.880 422 R HN 0.597 nan 8.270 nan 0.000 0.451 423 E N -0.199 119.957 120.200 -0.072 0.000 2.204 423 E HA -0.247 4.103 4.350 -0.001 0.000 0.194 423 E C 1.330 177.873 176.600 -0.095 0.000 0.989 423 E CA 1.245 57.597 56.400 -0.080 0.000 0.824 423 E CB -0.446 29.203 29.700 -0.085 0.000 0.756 423 E HN 0.548 nan 8.360 nan 0.000 0.477 424 Y N -0.348 119.779 120.300 -0.289 0.000 2.301 424 Y HA 0.064 4.614 4.550 -0.001 0.000 0.295 424 Y C 1.545 177.175 175.900 -0.450 0.000 1.119 424 Y CA 1.243 59.096 58.100 -0.410 0.000 1.162 424 Y CB -0.045 38.066 38.460 -0.582 0.000 1.046 424 Y HN -0.086 nan 8.280 nan 0.000 0.538 425 F N -0.766 119.195 119.950 0.019 0.000 2.505 425 F HA 0.223 4.749 4.527 -0.001 0.000 0.289 425 F C 2.431 178.186 175.800 -0.074 0.000 1.101 425 F CA 0.663 58.658 58.000 -0.009 0.000 1.446 425 F CB -1.006 38.097 39.000 0.172 0.000 1.123 425 F HN 0.070 nan 8.300 nan 0.000 0.564 426 A N 1.105 123.973 122.820 0.080 0.000 1.903 426 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 426 A C -0.201 177.334 177.584 -0.081 0.000 1.191 426 A CA 2.054 54.071 52.037 -0.033 0.000 0.638 426 A CB -2.034 16.939 19.000 -0.045 0.000 0.823 426 A HN 0.212 nan 8.150 nan 0.000 0.451 427 P HA -0.130 nan 4.420 nan 0.000 0.215 427 P C 1.521 178.739 177.300 -0.137 0.000 1.157 427 P CA 0.912 63.930 63.100 -0.136 0.000 0.868 427 P CB -0.165 31.424 31.700 -0.183 0.000 0.788 428 L N -1.252 119.875 121.223 -0.161 0.000 2.093 428 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 428 L C 2.490 179.340 176.870 -0.033 0.000 1.085 428 L CA 1.451 56.212 54.840 -0.133 0.000 0.755 428 L CB -1.171 40.755 42.059 -0.222 0.000 0.904 428 L HN -0.045 nan 8.230 nan 0.000 0.435 429 A N 0.394 123.213 122.820 -0.001 0.000 1.865 429 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 429 A C 2.145 179.675 177.584 -0.089 0.000 1.191 429 A CA 1.934 53.939 52.037 -0.054 0.000 0.623 429 A CB -0.516 18.270 19.000 -0.356 0.000 0.826 429 A HN 0.449 nan 8.150 nan 0.000 0.444 430 E N -0.299 119.836 120.200 -0.109 0.000 2.047 430 E HA -0.058 4.291 4.350 -0.001 0.000 0.191 430 E C 2.319 178.873 176.600 -0.076 0.000 0.987 430 E CA 0.967 57.311 56.400 -0.093 0.000 0.799 430 E CB -0.332 29.313 29.700 -0.091 0.000 0.752 430 E HN 0.601 nan 8.360 nan 0.000 0.449 431 A N 1.262 124.033 122.820 -0.081 0.000 1.940 431 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 431 A C 2.463 179.997 177.584 -0.084 0.000 1.176 431 A CA 2.222 54.211 52.037 -0.081 0.000 0.631 431 A CB -1.156 17.789 19.000 -0.092 0.000 0.814 431 A HN 0.419 nan 8.150 nan 0.000 0.446 432 T N -2.109 112.396 114.554 -0.081 0.000 2.904 432 T HA -0.101 4.249 4.350 -0.001 0.000 0.267 432 T C 1.873 176.509 174.700 -0.106 0.000 1.059 432 T CA 1.003 63.036 62.100 -0.112 0.000 1.137 432 T CB -0.381 68.427 68.868 -0.101 0.000 0.879 432 T HN 0.526 nan 8.240 nan 0.000 0.467 433 R N 1.459 121.925 120.500 -0.058 0.000 2.127 433 R HA 0.014 4.354 4.340 -0.001 0.000 0.238 433 R C 2.495 178.768 176.300 -0.044 0.000 1.134 433 R CA 1.156 57.237 56.100 -0.031 0.000 0.975 433 R CB -0.250 30.036 30.300 -0.024 0.000 0.865 433 R HN 0.480 nan 8.270 nan 0.000 0.447 434 K N 0.500 120.865 120.400 -0.060 0.000 2.288 434 K HA -0.025 4.295 4.320 -0.001 0.000 0.201 434 K C 2.012 178.563 176.600 -0.082 0.000 1.048 434 K CA 0.732 56.981 56.287 -0.062 0.000 0.956 434 K CB 0.048 32.512 32.500 -0.059 0.000 0.746 434 K HN 0.156 nan 8.250 nan 0.000 0.461 435 L N 0.158 121.318 121.223 -0.105 0.000 2.240 435 L HA -0.030 4.309 4.340 -0.001 0.000 0.211 435 L C 0.075 176.867 176.870 -0.129 0.000 1.106 435 L CA 0.606 55.364 54.840 -0.136 0.000 0.793 435 L CB 0.202 42.155 42.059 -0.177 0.000 0.927 435 L HN 0.062 nan 8.230 nan 0.000 0.446 436 D N -1.994 118.349 120.400 -0.094 0.000 2.591 436 D HA 0.180 4.820 4.640 -0.001 0.000 0.222 436 D C -2.252 174.085 176.300 0.060 0.000 1.360 436 D CA -1.045 52.961 54.000 0.009 0.000 0.967 436 D CB 1.715 42.593 40.800 0.131 0.000 1.456 436 D HN -0.268 nan 8.370 nan 0.000 0.588 437 P HA 0.101 nan 4.420 nan 0.000 0.252 437 P C 1.045 178.374 177.300 0.048 0.000 1.218 437 P CA 0.204 63.327 63.100 0.040 0.000 0.807 437 P CB 0.449 32.158 31.700 0.015 0.000 1.072 438 T N -0.602 113.985 114.554 0.055 0.000 2.720 438 T HA -0.083 4.266 4.350 -0.001 0.000 0.268 438 T C 0.970 175.675 174.700 0.008 0.000 1.037 438 T CA 1.230 63.338 62.100 0.015 0.000 1.144 438 T CB -0.290 68.579 68.868 0.003 0.000 0.864 438 T HN 0.172 nan 8.240 nan 0.000 0.444 439 R N 1.268 121.821 120.500 0.089 0.000 2.664 439 R HA 0.448 4.787 4.340 -0.001 0.000 0.286 439 R C -2.748 173.620 176.300 0.115 0.000 0.967 439 R CA -2.294 53.827 56.100 0.036 0.000 0.933 439 R CB 1.121 31.346 30.300 -0.125 0.000 1.146 439 R HN 0.106 nan 8.270 nan 0.000 0.468 440 P HA 0.163 nan 4.420 nan 0.000 0.282 440 P C -0.519 176.904 177.300 0.206 0.000 1.286 440 P CA -0.145 63.010 63.100 0.092 0.000 0.777 440 P CB 0.621 32.333 31.700 0.019 0.000 1.184 441 I N -1.745 118.956 120.570 0.217 0.000 2.802 441 I HA 0.426 4.596 4.170 -0.001 0.000 0.298 441 I C -0.495 175.788 176.117 0.276 0.000 1.176 441 I CA -0.397 61.076 61.300 0.288 0.000 1.025 441 I CB 2.540 40.735 38.000 0.326 0.000 1.243 441 I HN 0.239 nan 8.210 nan 0.000 0.424 442 T N 3.642 118.296 114.554 0.166 0.000 2.868 442 T HA 0.435 4.784 4.350 -0.001 0.000 0.306 442 T C -1.914 172.532 174.700 -0.424 0.000 1.224 442 T CA -0.341 61.722 62.100 -0.061 0.000 1.012 442 T CB 1.561 70.370 68.868 -0.099 0.000 1.221 442 T HN 0.685 nan 8.240 nan 0.000 0.499 443 C N 4.043 122.872 119.300 -0.786 0.000 2.408 443 C HA 0.796 5.256 4.460 -0.001 0.000 0.321 443 C C -0.412 174.301 174.990 -0.462 0.000 1.245 443 C CA -0.410 58.127 59.018 -0.801 0.000 1.523 443 C CB 0.022 26.938 27.740 -1.373 0.000 2.178 443 C HN 0.782 nan 8.230 nan 0.000 0.488 444 V N 7.161 126.891 119.914 -0.306 0.000 2.508 444 V HA 0.238 4.357 4.120 -0.001 0.000 0.281 444 V C 0.556 176.528 176.094 -0.203 0.000 1.041 444 V CA -0.013 62.157 62.300 -0.217 0.000 1.016 444 V CB 0.779 32.525 31.823 -0.129 0.000 0.984 444 V HN 0.873 nan 8.190 nan 0.000 0.478 445 N N 4.531 123.111 118.700 -0.199 0.000 2.425 445 N HA 0.276 5.016 4.740 -0.001 0.000 0.268 445 N C -0.434 175.002 175.510 -0.123 0.000 0.991 445 N CA -0.507 52.444 53.050 -0.166 0.000 0.931 445 N CB 1.831 40.191 38.487 -0.212 0.000 1.130 445 N HN 0.408 nan 8.380 nan 0.000 0.493 446 V N 4.171 123.982 119.914 -0.171 0.000 3.139 446 V HA -0.071 4.048 4.120 -0.001 0.000 0.307 446 V C 2.194 178.140 176.094 -0.247 0.000 1.095 446 V CA 0.052 62.192 62.300 -0.267 0.000 1.160 446 V CB 0.528 31.980 31.823 -0.618 0.000 1.003 446 V HN 0.804 nan 8.190 nan 0.000 0.489 447 M N 1.930 121.434 119.600 -0.161 0.000 2.077 447 M HA -0.080 4.400 4.480 -0.001 0.000 0.261 447 M C 1.861 178.189 176.300 0.046 0.000 1.070 447 M CA 2.200 57.525 55.300 0.042 0.000 1.125 447 M CB -0.204 32.503 32.600 0.179 0.000 1.339 447 M HN 0.831 nan 8.290 nan 0.000 0.409 448 F N -0.913 119.123 119.950 0.144 0.000 2.333 448 F HA -0.029 4.498 4.527 -0.001 0.000 0.300 448 F C 1.165 177.040 175.800 0.124 0.000 1.083 448 F CA -0.102 57.966 58.000 0.113 0.000 1.395 448 F CB -1.549 37.497 39.000 0.076 0.000 1.056 448 F HN 0.003 nan 8.300 nan 0.000 0.529 449 C N 3.906 123.177 119.300 -0.048 0.000 2.861 449 C HA 0.176 4.635 4.460 -0.001 0.000 0.542 449 C C 0.437 175.559 174.990 0.219 0.000 1.074 449 C CA -1.420 57.668 59.018 0.117 0.000 1.232 449 C CB -2.696 25.056 27.740 0.020 0.000 1.433 449 C HN 0.470 nan 8.230 nan 0.000 0.606 450 D N 0.776 121.289 120.400 0.189 0.000 2.393 450 D HA 0.311 4.951 4.640 -0.001 0.000 0.246 450 D C 1.289 177.419 176.300 -0.284 0.000 1.275 450 D CA -0.006 54.058 54.000 0.105 0.000 0.979 450 D CB 0.574 41.386 40.800 0.020 0.000 1.101 450 D HN 0.214 nan 8.370 nan 0.000 0.505 451 A N -0.090 121.990 122.820 -1.234 0.000 1.940 451 A HA -0.316 4.004 4.320 -0.001 0.000 0.221 451 A C 1.929 179.174 177.584 -0.564 0.000 1.190 451 A CA 2.226 53.390 52.037 -1.455 0.000 0.647 451 A CB -1.295 16.789 19.000 -1.528 0.000 0.821 451 A HN 0.740 nan 8.150 nan 0.000 0.457 452 H N -0.609 118.239 119.070 -0.369 0.000 2.403 452 H HA -0.008 4.547 4.556 -0.001 0.000 0.298 452 H C 2.578 177.851 175.328 -0.092 0.000 1.059 452 H CA 1.959 57.897 56.048 -0.183 0.000 1.363 452 H CB -0.407 29.270 29.762 -0.143 0.000 1.410 452 H HN 0.683 nan 8.280 nan 0.000 0.528 453 T N -1.643 112.951 114.554 0.066 0.000 2.852 453 T HA -0.089 4.260 4.350 -0.001 0.000 0.256 453 T C 0.976 175.730 174.700 0.091 0.000 1.038 453 T CA 0.530 62.682 62.100 0.088 0.000 1.141 453 T CB -0.454 68.492 68.868 0.130 0.000 0.869 453 T HN 0.240 nan 8.240 nan 0.000 0.439 454 D N 2.318 122.779 120.400 0.100 0.000 2.414 454 D HA 0.173 4.813 4.640 -0.001 0.000 0.242 454 D C 0.891 177.262 176.300 0.119 0.000 1.129 454 D CA 0.636 54.728 54.000 0.153 0.000 0.885 454 D CB 0.970 41.943 40.800 0.288 0.000 1.198 454 D HN 0.410 nan 8.370 nan 0.000 0.437 455 T N 1.003 115.634 114.554 0.127 0.000 3.231 455 T HA 0.187 4.536 4.350 -0.001 0.000 0.292 455 T C 1.183 175.954 174.700 0.118 0.000 1.001 455 T CA -0.445 61.714 62.100 0.097 0.000 0.920 455 T CB -0.283 68.628 68.868 0.071 0.000 1.140 455 T HN 0.505 nan 8.240 nan 0.000 0.525 456 I N 0.233 120.903 120.570 0.167 0.000 4.471 456 I HA 0.137 4.307 4.170 -0.001 0.000 0.326 456 I C 1.665 177.953 176.117 0.285 0.000 1.300 456 I CA 0.054 61.475 61.300 0.201 0.000 1.237 456 I CB 0.543 38.670 38.000 0.211 0.000 1.195 456 I HN 0.142 nan 8.210 nan 0.000 0.427 457 S N 1.575 117.454 115.700 0.298 0.000 2.402 457 S HA -0.231 4.239 4.470 -0.001 0.000 0.233 457 S C 1.574 176.344 174.600 0.283 0.000 1.030 457 S CA 1.909 60.309 58.200 0.332 0.000 1.003 457 S CB -0.542 62.839 63.200 0.302 0.000 0.813 457 S HN 0.650 nan 8.310 nan 0.000 0.477 458 D N 1.726 122.233 120.400 0.178 0.000 2.228 458 D HA -0.173 4.466 4.640 -0.001 0.000 0.203 458 D C 1.332 177.625 176.300 -0.013 0.000 0.988 458 D CA 0.886 54.939 54.000 0.089 0.000 0.864 458 D CB -0.412 40.424 40.800 0.060 0.000 0.928 458 D HN 0.409 nan 8.370 nan 0.000 0.469 459 L N -0.863 120.278 121.223 -0.136 0.000 2.645 459 L HA 0.198 4.537 4.340 -0.001 0.000 0.235 459 L C -0.043 176.340 176.870 -0.813 0.000 1.150 459 L CA -0.063 54.493 54.840 -0.474 0.000 0.911 459 L CB -0.323 41.357 42.059 -0.631 0.000 1.077 459 L HN -0.149 nan 8.230 nan 0.000 0.438 460 F N -1.474 118.485 119.950 0.015 0.000 2.588 460 F HA 0.302 4.829 4.527 -0.001 0.000 0.314 460 F C 0.950 176.760 175.800 0.017 0.000 1.069 460 F CA -1.013 56.993 58.000 0.010 0.000 0.931 460 F CB 1.169 40.161 39.000 -0.013 0.000 1.260 460 F HN -0.207 nan 8.300 nan 0.000 0.465 461 D N 0.462 120.991 120.400 0.213 0.000 2.162 461 D HA 0.012 4.652 4.640 -0.001 0.000 0.203 461 D C 0.417 176.790 176.300 0.121 0.000 0.967 461 D CA 1.349 55.423 54.000 0.124 0.000 0.840 461 D CB 0.329 41.187 40.800 0.096 0.000 0.972 461 D HN 0.216 nan 8.370 nan 0.000 0.482 462 V N -1.021 118.973 119.914 0.133 0.000 2.914 462 V HA 0.564 4.683 4.120 -0.001 0.000 0.314 462 V C -1.002 175.093 176.094 0.002 0.000 1.084 462 V CA -1.218 61.139 62.300 0.094 0.000 0.963 462 V CB 2.599 34.519 31.823 0.161 0.000 1.025 462 V HN -0.107 nan 8.190 nan 0.000 0.432 463 L N 4.247 125.429 121.223 -0.067 0.000 2.289 463 L HA 0.714 5.053 4.340 -0.001 0.000 0.285 463 L C -0.338 176.384 176.870 -0.247 0.000 1.049 463 L CA 0.324 55.041 54.840 -0.205 0.000 0.804 463 L CB 0.757 42.634 42.059 -0.304 0.000 1.195 463 L HN 0.973 nan 8.230 nan 0.000 0.428 464 C N 6.227 125.354 119.300 -0.287 0.000 2.301 464 C HA 0.580 5.040 4.460 -0.001 0.000 0.323 464 C C -0.233 174.597 174.990 -0.266 0.000 1.265 464 C CA -0.956 57.904 59.018 -0.264 0.000 1.503 464 C CB 0.130 27.721 27.740 -0.249 0.000 2.195 464 C HN 0.652 nan 8.230 nan 0.000 0.477 465 L N 4.333 125.429 121.223 -0.212 0.000 2.333 465 L HA 0.451 4.790 4.340 -0.001 0.000 0.280 465 L C -0.479 176.384 176.870 -0.011 0.000 1.004 465 L CA -0.322 54.429 54.840 -0.149 0.000 0.820 465 L CB 1.134 43.099 42.059 -0.158 0.000 1.247 465 L HN 0.566 nan 8.230 nan 0.000 0.416 466 N N 2.948 121.659 118.700 0.018 0.000 2.500 466 N HA 0.223 4.962 4.740 -0.001 0.000 0.236 466 N C 0.522 176.164 175.510 0.219 0.000 1.022 466 N CA -0.325 52.784 53.050 0.098 0.000 0.935 466 N CB 1.338 39.844 38.487 0.032 0.000 1.147 466 N HN 0.364 nan 8.380 nan 0.000 0.512 467 R N 1.259 121.966 120.500 0.345 0.000 2.334 467 R HA 0.075 4.415 4.340 -0.001 0.000 0.216 467 R C -0.122 176.518 176.300 0.567 0.000 0.905 467 R CA -0.342 56.044 56.100 0.475 0.000 1.064 467 R CB -0.398 30.295 30.300 0.655 0.000 1.046 467 R HN 0.575 nan 8.270 nan 0.000 0.508 468 Y N 0.386 120.888 120.300 0.336 0.000 2.683 468 Y HA -0.256 4.293 4.550 -0.001 0.000 0.340 468 Y C 0.224 176.264 175.900 0.233 0.000 1.245 468 Y CA 0.904 59.170 58.100 0.277 0.000 1.485 468 Y CB 0.288 38.752 38.460 0.007 0.000 1.328 468 Y HN 0.267 nan 8.280 nan 0.000 0.603 469 Y N 0.509 120.478 120.300 -0.551 0.000 4.879 469 Y HA -0.260 4.290 4.550 -0.001 0.000 0.247 469 Y C 1.645 177.344 175.900 -0.335 0.000 0.985 469 Y CA 0.629 58.227 58.100 -0.836 0.000 2.000 469 Y CB -1.785 36.452 38.460 -0.373 0.000 1.519 469 Y HN 0.796 nan 8.280 nan 0.000 0.613 470 G N 0.020 108.981 108.800 0.269 0.000 2.509 470 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.218 470 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.218 470 G C 1.225 176.487 174.900 0.604 0.000 1.124 470 G CA 0.813 46.248 45.100 0.558 0.000 0.776 470 G HN 0.743 nan 8.290 nan 0.000 0.547 471 W N -0.573 120.833 121.300 0.177 0.000 2.576 471 W HA 0.180 4.840 4.660 -0.001 0.000 0.275 471 W C 1.782 178.322 176.519 0.035 0.000 1.241 471 W CA 0.471 57.677 57.345 -0.231 0.000 1.328 471 W CB -0.896 28.032 29.460 -0.886 0.000 1.092 471 W HN 0.216 nan 8.180 nan 0.000 0.586 472 Y N 3.758 123.645 120.300 -0.688 0.000 2.206 472 Y HA -0.143 4.406 4.550 -0.001 0.000 0.292 472 Y C 2.653 178.447 175.900 -0.177 0.000 1.123 472 Y CA 2.890 60.672 58.100 -0.530 0.000 1.142 472 Y CB -0.881 37.053 38.460 -0.877 0.000 1.006 472 Y HN -0.185 nan 8.280 nan 0.000 0.518 473 V N -1.121 118.566 119.914 -0.378 0.000 2.759 473 V HA -0.143 3.977 4.120 -0.001 0.000 0.256 473 V C 1.604 177.598 176.094 -0.167 0.000 1.080 473 V CA 1.947 64.036 62.300 -0.352 0.000 1.101 473 V CB -0.801 30.974 31.823 -0.080 0.000 0.698 473 V HN 0.388 nan 8.190 nan 0.000 0.477 474 Q N 0.278 120.065 119.800 -0.021 0.000 2.220 474 Q HA 0.333 4.673 4.340 -0.001 0.000 0.205 474 Q C 1.044 177.089 176.000 0.076 0.000 0.865 474 Q CA 0.608 56.454 55.803 0.071 0.000 0.960 474 Q CB -0.004 28.858 28.738 0.206 0.000 1.097 474 Q HN 0.788 nan 8.270 nan 0.000 0.493 475 S N -0.864 114.838 115.700 0.002 0.000 3.473 475 S HA -0.248 4.222 4.470 -0.001 0.000 0.339 475 S C 0.959 175.636 174.600 0.129 0.000 1.148 475 S CA 0.825 59.047 58.200 0.037 0.000 0.969 475 S CB -1.918 61.283 63.200 0.002 0.000 0.936 475 S HN 0.854 nan 8.310 nan 0.000 0.530 476 G N 0.366 109.297 108.800 0.217 0.000 2.143 476 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.249 476 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.249 476 G C -0.382 174.736 174.900 0.362 0.000 0.981 476 G CA 0.182 45.452 45.100 0.284 0.000 0.665 476 G HN 0.702 nan 8.290 nan 0.000 0.528 477 D N 0.211 120.793 120.400 0.303 0.000 2.316 477 D HA 0.438 5.077 4.640 -0.001 0.000 0.245 477 D C 1.557 178.044 176.300 0.312 0.000 1.171 477 D CA -0.476 53.679 54.000 0.259 0.000 0.856 477 D CB 1.078 41.971 40.800 0.156 0.000 1.090 477 D HN 0.020 nan 8.370 nan 0.000 0.476 478 L N 3.892 125.288 121.223 0.288 0.000 2.162 478 L HA -0.051 4.288 4.340 -0.001 0.000 0.205 478 L C 2.343 179.251 176.870 0.062 0.000 1.086 478 L CA 0.841 55.797 54.840 0.193 0.000 0.778 478 L CB -0.235 41.926 42.059 0.169 0.000 0.928 478 L HN 0.398 nan 8.230 nan 0.000 0.446 479 E N -0.441 119.801 120.200 0.070 0.000 2.077 479 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 479 E C 2.130 178.738 176.600 0.013 0.000 0.989 479 E CA 1.829 58.246 56.400 0.028 0.000 0.800 479 E CB -0.477 29.247 29.700 0.040 0.000 0.746 479 E HN 0.456 nan 8.360 nan 0.000 0.452 480 T N 1.261 115.839 114.554 0.040 0.000 2.732 480 T HA -0.018 4.332 4.350 -0.001 0.000 0.261 480 T C 2.026 176.732 174.700 0.010 0.000 1.040 480 T CA 1.408 63.525 62.100 0.028 0.000 1.145 480 T CB -0.326 68.571 68.868 0.048 0.000 0.866 480 T HN 0.265 nan 8.240 nan 0.000 0.427 481 A N 1.618 124.461 122.820 0.038 0.000 1.892 481 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 481 A C 2.210 179.712 177.584 -0.136 0.000 1.188 481 A CA 2.197 54.236 52.037 0.004 0.000 0.631 481 A CB -0.803 18.255 19.000 0.096 0.000 0.822 481 A HN 0.630 nan 8.150 nan 0.000 0.447 482 E N -0.141 119.949 120.200 -0.184 0.000 2.085 482 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 482 E C 1.970 178.472 176.600 -0.163 0.000 0.994 482 E CA 1.637 57.889 56.400 -0.246 0.000 0.801 482 E CB -0.094 29.480 29.700 -0.210 0.000 0.743 482 E HN 0.696 nan 8.360 nan 0.000 0.453 483 K N -0.084 120.259 120.400 -0.096 0.000 2.001 483 K HA -0.090 4.229 4.320 -0.001 0.000 0.208 483 K C 2.224 178.792 176.600 -0.054 0.000 1.048 483 K CA 1.381 57.630 56.287 -0.063 0.000 0.932 483 K CB -0.120 32.357 32.500 -0.037 0.000 0.715 483 K HN 0.019 nan 8.250 nan 0.000 0.437 484 V N 2.155 122.043 119.914 -0.043 0.000 2.332 484 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 484 V C 2.257 178.336 176.094 -0.025 0.000 1.055 484 V CA 1.507 63.794 62.300 -0.023 0.000 1.038 484 V CB -0.530 31.293 31.823 -0.001 0.000 0.651 484 V HN 0.255 nan 8.190 nan 0.000 0.450 485 L N 0.562 121.740 121.223 -0.076 0.000 1.976 485 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 485 L C 2.482 179.319 176.870 -0.055 0.000 1.071 485 L CA 2.551 57.331 54.840 -0.101 0.000 0.746 485 L CB -0.934 40.942 42.059 -0.305 0.000 0.890 485 L HN 0.452 nan 8.230 nan 0.000 0.432 486 E N -0.742 119.406 120.200 -0.088 0.000 2.085 486 E HA -0.315 4.035 4.350 -0.001 0.000 0.194 486 E C 2.180 178.785 176.600 0.009 0.000 0.994 486 E CA 1.387 57.762 56.400 -0.040 0.000 0.801 486 E CB -0.039 29.625 29.700 -0.061 0.000 0.743 486 E HN 0.318 nan 8.360 nan 0.000 0.453 487 K N 1.026 121.425 120.400 -0.001 0.000 2.057 487 K HA -0.200 4.120 4.320 -0.001 0.000 0.207 487 K C 1.930 178.551 176.600 0.035 0.000 1.049 487 K CA 1.759 58.053 56.287 0.011 0.000 0.931 487 K CB -0.221 32.274 32.500 -0.007 0.000 0.714 487 K HN 0.037 nan 8.250 nan 0.000 0.440 488 E N 0.101 120.330 120.200 0.048 0.000 2.204 488 E HA -0.104 4.246 4.350 -0.001 0.000 0.195 488 E C 1.737 178.457 176.600 0.201 0.000 0.990 488 E CA 1.089 57.545 56.400 0.093 0.000 0.821 488 E CB -0.190 29.581 29.700 0.118 0.000 0.750 488 E HN 0.335 nan 8.360 nan 0.000 0.477 489 L N -0.242 121.092 121.223 0.186 0.000 2.027 489 L HA -0.125 4.215 4.340 -0.001 0.000 0.206 489 L C 2.374 179.373 176.870 0.216 0.000 1.074 489 L CA 0.985 55.967 54.840 0.237 0.000 0.745 489 L CB -0.334 41.824 42.059 0.166 0.000 0.898 489 L HN 0.227 nan 8.230 nan 0.000 0.433 490 L N -0.776 120.528 121.223 0.135 0.000 2.156 490 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 490 L C 2.839 179.766 176.870 0.096 0.000 1.095 490 L CA 0.814 55.718 54.840 0.107 0.000 0.770 490 L CB -0.796 41.306 42.059 0.070 0.000 0.914 490 L HN 0.206 nan 8.230 nan 0.000 0.439 491 A N -0.185 122.684 122.820 0.083 0.000 1.908 491 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 491 A C 1.992 179.572 177.584 -0.007 0.000 1.181 491 A CA 1.564 53.620 52.037 0.032 0.000 0.627 491 A CB -0.977 18.046 19.000 0.039 0.000 0.818 491 A HN 0.532 nan 8.150 nan 0.000 0.445 492 W N -0.250 121.069 121.300 0.031 0.000 2.388 492 W HA -0.143 4.516 4.660 -0.001 0.000 0.294 492 W C 2.683 179.177 176.519 -0.041 0.000 1.212 492 W CA 1.350 58.696 57.345 0.001 0.000 1.271 492 W CB -0.023 29.455 29.460 0.030 0.000 1.126 492 W HN 0.526 nan 8.180 nan 0.000 0.535 493 Q N 1.178 121.111 119.800 0.221 0.000 1.967 493 Q HA -0.289 4.051 4.340 -0.001 0.000 0.202 493 Q C 2.098 178.060 176.000 -0.064 0.000 0.985 493 Q CA 2.337 58.202 55.803 0.104 0.000 0.839 493 Q CB -0.477 28.328 28.738 0.112 0.000 0.906 493 Q HN 0.478 nan 8.270 nan 0.000 0.423 494 E N -0.044 120.110 120.200 -0.076 0.000 2.347 494 E HA -0.182 4.167 4.350 -0.001 0.000 0.196 494 E C 1.903 178.228 176.600 -0.458 0.000 1.008 494 E CA 0.841 57.118 56.400 -0.204 0.000 0.852 494 E CB -0.154 29.545 29.700 -0.000 0.000 0.783 494 E HN 0.245 nan 8.360 nan 0.000 0.505 495 K N 0.902 121.138 120.400 -0.273 0.000 2.025 495 K HA -0.063 4.257 4.320 -0.001 0.000 0.207 495 K C 1.669 178.109 176.600 -0.267 0.000 1.049 495 K CA 1.247 57.401 56.287 -0.222 0.000 0.933 495 K CB 0.128 32.534 32.500 -0.156 0.000 0.714 495 K HN 0.260 nan 8.250 nan 0.000 0.438 496 L N -0.584 120.497 121.223 -0.236 0.000 2.966 496 L HA 0.154 4.494 4.340 -0.001 0.000 0.262 496 L C -0.596 176.275 176.870 0.002 0.000 1.165 496 L CA -0.193 54.613 54.840 -0.056 0.000 0.978 496 L CB 0.228 42.358 42.059 0.119 0.000 1.337 496 L HN 0.313 nan 8.230 nan 0.000 0.563 497 H N -0.600 118.533 119.070 0.106 0.000 2.557 497 H HA -0.238 4.317 4.556 -0.001 0.000 0.319 497 H C 0.309 175.688 175.328 0.086 0.000 1.102 497 H CA 0.428 56.528 56.048 0.087 0.000 1.126 497 H CB -1.654 28.147 29.762 0.065 0.000 1.498 497 H HN 0.441 nan 8.280 nan 0.000 0.411 498 Q N 0.510 120.396 119.800 0.144 0.000 2.297 498 Q HA 0.425 4.765 4.340 -0.001 0.000 0.268 498 Q C -2.568 173.499 176.000 0.113 0.000 1.045 498 Q CA -2.559 53.317 55.803 0.122 0.000 0.861 498 Q CB 1.807 30.603 28.738 0.096 0.000 1.344 498 Q HN 0.061 nan 8.270 nan 0.000 0.452 499 P HA 0.081 nan 4.420 nan 0.000 0.271 499 P C -1.061 176.284 177.300 0.075 0.000 1.226 499 P CA 0.596 63.779 63.100 0.139 0.000 0.765 499 P CB 0.281 32.110 31.700 0.216 0.000 0.835 500 I N 4.906 125.506 120.570 0.050 0.000 2.339 500 I HA 0.349 4.518 4.170 -0.001 0.000 0.290 500 I C 0.316 176.387 176.117 -0.077 0.000 0.994 500 I CA -0.578 60.701 61.300 -0.036 0.000 1.191 500 I CB 0.921 38.908 38.000 -0.022 0.000 1.343 500 I HN 0.129 nan 8.210 nan 0.000 0.458 501 I N 6.597 127.068 120.570 -0.166 0.000 2.377 501 I HA 0.314 4.484 4.170 -0.001 0.000 0.293 501 I C -0.128 175.853 176.117 -0.226 0.000 0.987 501 I CA -0.778 60.371 61.300 -0.252 0.000 1.185 501 I CB 1.632 39.391 38.000 -0.403 0.000 1.341 501 I HN 0.312 nan 8.210 nan 0.000 0.455 502 I N 5.863 126.291 120.570 -0.237 0.000 2.308 502 I HA 0.075 4.245 4.170 -0.001 0.000 0.293 502 I C 1.403 177.493 176.117 -0.045 0.000 1.078 502 I CA 0.100 61.328 61.300 -0.120 0.000 1.292 502 I CB 0.418 38.319 38.000 -0.165 0.000 1.423 502 I HN 0.677 nan 8.210 nan 0.000 0.493 503 T N 2.179 116.716 114.554 -0.028 0.000 3.067 503 T HA 0.181 4.530 4.350 -0.001 0.000 0.257 503 T C 0.577 175.345 174.700 0.114 0.000 1.105 503 T CA 0.235 62.325 62.100 -0.015 0.000 1.104 503 T CB 0.218 69.028 68.868 -0.097 0.000 0.925 503 T HN 0.575 nan 8.240 nan 0.000 0.498 504 E N 0.562 120.876 120.200 0.190 0.000 2.287 504 E HA 0.491 4.841 4.350 -0.001 0.000 0.274 504 E C -1.884 174.999 176.600 0.471 0.000 0.896 504 E CA -1.072 55.493 56.400 0.276 0.000 0.788 504 E CB 2.140 31.804 29.700 -0.061 0.000 1.244 504 E HN 0.599 nan 8.360 nan 0.000 0.408 505 Y N 0.197 120.673 120.300 0.294 0.000 2.390 505 Y HA 0.739 5.289 4.550 -0.001 0.000 0.324 505 Y C -0.387 175.669 175.900 0.260 0.000 1.151 505 Y CA -0.685 57.524 58.100 0.182 0.000 1.053 505 Y CB 1.598 39.916 38.460 -0.236 0.000 1.277 505 Y HN 0.655 nan 8.280 nan 0.000 0.432 506 G N 1.235 110.304 108.800 0.450 0.000 2.317 506 G HA2 0.537 4.496 3.960 -0.001 0.000 0.293 506 G HA3 0.537 4.496 3.960 -0.001 0.000 0.293 506 G C -1.942 173.139 174.900 0.300 0.000 1.287 506 G CA -0.265 45.023 45.100 0.314 0.000 0.850 506 G HN 1.629 nan 8.290 nan 0.000 0.515 507 V N -2.649 117.196 119.914 -0.115 0.000 2.932 507 V HA 0.675 4.794 4.120 -0.001 0.000 0.307 507 V C -1.039 174.666 176.094 -0.648 0.000 1.147 507 V CA -1.279 60.579 62.300 -0.736 0.000 0.951 507 V CB 1.920 33.078 31.823 -1.109 0.000 1.031 507 V HN 0.670 nan 8.190 nan 0.000 0.426 508 D N 2.580 122.387 120.400 -0.989 0.000 2.586 508 D HA 0.300 4.939 4.640 -0.001 0.000 0.234 508 D C 0.143 175.843 176.300 -1.000 0.000 1.132 508 D CA 1.086 54.492 54.000 -0.990 0.000 0.860 508 D CB 0.818 40.716 40.800 -1.502 0.000 1.159 508 D HN 0.856 nan 8.370 nan 0.000 0.490 509 T N 2.843 117.035 114.554 -0.604 0.000 3.050 509 T HA 0.210 4.559 4.350 -0.001 0.000 0.310 509 T C -0.302 174.292 174.700 -0.177 0.000 0.978 509 T CA -0.676 61.209 62.100 -0.357 0.000 1.013 509 T CB 1.113 69.841 68.868 -0.234 0.000 1.000 509 T HN 0.111 nan 8.240 nan 0.000 0.447 510 L N 4.329 125.548 121.223 -0.006 0.000 2.342 510 L HA 0.649 4.989 4.340 -0.001 0.000 0.285 510 L C 0.728 177.583 176.870 -0.025 0.000 1.095 510 L CA -0.190 54.694 54.840 0.072 0.000 0.843 510 L CB -0.336 41.857 42.059 0.224 0.000 1.201 510 L HN 0.810 nan 8.230 nan 0.000 0.445 511 A N 4.267 127.056 122.820 -0.052 0.000 2.584 511 A HA 0.397 4.716 4.320 -0.001 0.000 0.239 511 A C 1.435 178.973 177.584 -0.077 0.000 1.043 511 A CA 0.678 52.672 52.037 -0.071 0.000 0.756 511 A CB -0.709 18.262 19.000 -0.049 0.000 0.963 511 A HN 1.834 nan 8.150 nan 0.000 0.511 512 G N 0.541 109.253 108.800 -0.146 0.000 2.157 512 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.248 512 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.248 512 G C -0.034 174.744 174.900 -0.203 0.000 0.979 512 G CA 0.311 45.333 45.100 -0.129 0.000 0.650 512 G HN 1.602 nan 8.290 nan 0.000 0.529 513 L N 1.942 123.000 121.223 -0.274 0.000 2.257 513 L HA 0.774 5.114 4.340 -0.001 0.000 0.290 513 L C -0.069 176.600 176.870 -0.336 0.000 1.044 513 L CA -1.437 53.294 54.840 -0.182 0.000 0.810 513 L CB 0.195 42.233 42.059 -0.036 0.000 1.193 513 L HN 0.279 nan 8.230 nan 0.000 0.425 514 H N 2.241 121.340 119.070 0.048 0.000 2.569 514 H HA 0.789 5.345 4.556 -0.001 0.000 0.357 514 H C -0.773 174.584 175.328 0.049 0.000 1.153 514 H CA -0.629 55.445 56.048 0.043 0.000 1.193 514 H CB 1.979 31.754 29.762 0.022 0.000 1.602 514 H HN 0.555 nan 8.280 nan 0.000 0.523 515 S N 1.809 117.612 115.700 0.171 0.000 2.543 515 S HA 0.169 4.638 4.470 -0.001 0.000 0.271 515 S C 0.334 174.950 174.600 0.027 0.000 1.148 515 S CA -0.738 57.530 58.200 0.114 0.000 0.914 515 S CB 0.934 64.233 63.200 0.164 0.000 1.096 515 S HN 0.599 nan 8.310 nan 0.000 0.471 516 M N 2.980 122.492 119.600 -0.146 0.000 2.394 516 M HA 0.057 4.537 4.480 -0.001 0.000 0.264 516 M C 0.471 176.570 176.300 -0.336 0.000 1.073 516 M CA 1.431 56.543 55.300 -0.313 0.000 1.111 516 M CB -1.095 31.195 32.600 -0.517 0.000 1.401 516 M HN 0.825 nan 8.290 nan 0.000 0.448 517 Y N 0.408 120.748 120.300 0.066 0.000 2.490 517 Y HA 0.065 4.614 4.550 -0.001 0.000 0.281 517 Y C 1.424 177.382 175.900 0.097 0.000 1.174 517 Y CA 0.391 58.532 58.100 0.069 0.000 1.295 517 Y CB -0.877 37.615 38.460 0.053 0.000 1.062 517 Y HN 0.383 nan 8.280 nan 0.000 0.522 518 T N 1.275 115.948 114.554 0.198 0.000 3.708 518 T HA -0.214 4.135 4.350 -0.001 0.000 0.375 518 T C -0.363 174.505 174.700 0.280 0.000 0.763 518 T CA 0.524 62.762 62.100 0.229 0.000 1.915 518 T CB -1.757 67.237 68.868 0.210 0.000 1.783 518 T HN 0.592 nan 8.240 nan 0.000 0.734 519 D N 0.899 121.413 120.400 0.190 0.000 2.387 519 D HA 0.514 5.153 4.640 -0.001 0.000 0.255 519 D C 1.155 177.372 176.300 -0.139 0.000 1.081 519 D CA -1.116 52.903 54.000 0.032 0.000 0.994 519 D CB 0.453 41.282 40.800 0.048 0.000 1.127 519 D HN 0.591 nan 8.370 nan 0.000 0.513 520 M N -0.457 118.883 119.600 -0.433 0.000 2.246 520 M HA -0.061 4.419 4.480 -0.001 0.000 0.327 520 M C 0.259 176.592 176.300 0.055 0.000 1.090 520 M CA 0.419 55.403 55.300 -0.526 0.000 1.087 520 M CB 0.107 32.491 32.600 -0.360 0.000 1.587 520 M HN 0.530 nan 8.290 nan 0.000 0.444 521 W N 0.037 121.180 121.300 -0.261 0.000 2.303 521 W HA -0.230 4.429 4.660 -0.001 0.000 0.267 521 W C -0.079 176.385 176.519 -0.092 0.000 1.054 521 W CA 1.246 58.496 57.345 -0.158 0.000 0.501 521 W CB -1.817 27.562 29.460 -0.135 0.000 2.076 521 W HN 0.838 nan 8.180 nan 0.000 1.317 522 S N -0.439 115.334 115.700 0.121 0.000 2.525 522 S HA 0.472 4.942 4.470 -0.001 0.000 0.290 522 S C 0.864 175.501 174.600 0.063 0.000 1.152 522 S CA -0.314 57.937 58.200 0.086 0.000 1.072 522 S CB 2.128 65.400 63.200 0.121 0.000 1.027 522 S HN 0.186 nan 8.310 nan 0.000 0.500 523 E N 1.331 121.521 120.200 -0.018 0.000 2.160 523 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 523 E C 1.272 177.909 176.600 0.061 0.000 0.991 523 E CA 1.512 57.904 56.400 -0.013 0.000 0.810 523 E CB -0.096 29.564 29.700 -0.067 0.000 0.742 523 E HN 0.743 nan 8.360 nan 0.000 0.466 524 E N 0.362 120.628 120.200 0.110 0.000 2.031 524 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 524 E C 1.728 178.410 176.600 0.137 0.000 0.994 524 E CA 0.916 57.392 56.400 0.126 0.000 0.800 524 E CB -0.523 29.261 29.700 0.140 0.000 0.752 524 E HN 0.314 nan 8.360 nan 0.000 0.447 525 Y N 1.667 122.001 120.300 0.058 0.000 2.114 525 Y HA -0.358 4.192 4.550 -0.001 0.000 0.282 525 Y C 2.478 178.429 175.900 0.086 0.000 1.165 525 Y CA 2.437 60.580 58.100 0.072 0.000 1.148 525 Y CB -0.399 38.080 38.460 0.032 0.000 0.972 525 Y HN 0.101 nan 8.280 nan 0.000 0.504 526 Q N -0.609 119.197 119.800 0.011 0.000 2.096 526 Q HA -0.279 4.061 4.340 -0.001 0.000 0.208 526 Q C 2.339 178.324 176.000 -0.024 0.000 0.993 526 Q CA 2.732 58.501 55.803 -0.057 0.000 0.862 526 Q CB -0.538 28.165 28.738 -0.058 0.000 0.915 526 Q HN 0.652 nan 8.270 nan 0.000 0.416 527 C N -0.007 119.291 119.300 -0.003 0.000 2.413 527 C HA -0.127 4.333 4.460 -0.001 0.000 0.277 527 C C 2.875 177.866 174.990 0.002 0.000 1.228 527 C CA 0.793 59.820 59.018 0.014 0.000 1.731 527 C CB -1.553 26.210 27.740 0.038 0.000 2.042 527 C HN 0.730 nan 8.230 nan 0.000 0.468 528 A N -0.051 122.760 122.820 -0.016 0.000 1.908 528 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 528 A C 2.167 179.716 177.584 -0.059 0.000 1.181 528 A CA 1.716 53.736 52.037 -0.028 0.000 0.627 528 A CB -1.087 17.909 19.000 -0.007 0.000 0.818 528 A HN 0.853 nan 8.150 nan 0.000 0.445 529 W N 0.189 121.275 121.300 -0.357 0.000 2.333 529 W HA -0.206 4.454 4.660 -0.001 0.000 0.316 529 W C 1.562 178.047 176.519 -0.057 0.000 1.215 529 W CA 1.790 58.971 57.345 -0.273 0.000 1.278 529 W CB -0.373 28.817 29.460 -0.450 0.000 1.154 529 W HN 0.297 nan 8.180 nan 0.000 0.486 530 L N 1.265 122.470 121.223 -0.030 0.000 2.131 530 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 530 L C 2.087 178.643 176.870 -0.522 0.000 1.092 530 L CA 1.964 56.685 54.840 -0.199 0.000 0.759 530 L CB -1.614 40.404 42.059 -0.068 0.000 0.903 530 L HN -0.100 nan 8.230 nan 0.000 0.435 531 D N -0.842 119.435 120.400 -0.205 0.000 2.117 531 D HA -0.197 4.442 4.640 -0.001 0.000 0.197 531 D C 2.230 178.436 176.300 -0.155 0.000 0.987 531 D CA 1.508 55.469 54.000 -0.065 0.000 0.829 531 D CB -0.050 40.761 40.800 0.018 0.000 0.961 531 D HN 0.393 nan 8.370 nan 0.000 0.460 532 M N -1.380 118.080 119.600 -0.234 0.000 2.229 532 M HA -0.084 4.395 4.480 -0.001 0.000 0.264 532 M C 1.787 177.803 176.300 -0.472 0.000 1.063 532 M CA 1.337 56.455 55.300 -0.303 0.000 1.114 532 M CB -0.994 31.412 32.600 -0.323 0.000 1.387 532 M HN -0.057 nan 8.290 nan 0.000 0.420 533 Y N 0.726 120.612 120.300 -0.691 0.000 2.114 533 Y HA -0.202 4.347 4.550 -0.001 0.000 0.284 533 Y C 2.455 177.751 175.900 -1.006 0.000 1.143 533 Y CA 2.522 60.049 58.100 -0.956 0.000 1.135 533 Y CB -0.888 37.093 38.460 -0.799 0.000 0.980 533 Y HN 0.470 nan 8.280 nan 0.000 0.499 534 H N -1.092 117.881 119.070 -0.161 0.000 2.353 534 H HA -0.170 4.385 4.556 -0.001 0.000 0.298 534 H C 2.321 177.634 175.328 -0.026 0.000 1.103 534 H CA 1.390 57.483 56.048 0.075 0.000 1.293 534 H CB -0.088 29.753 29.762 0.132 0.000 1.372 534 H HN 0.227 nan 8.280 nan 0.000 0.501 535 R N 0.443 120.932 120.500 -0.018 0.000 2.070 535 R HA -0.129 4.210 4.340 -0.001 0.000 0.233 535 R C 2.678 178.929 176.300 -0.081 0.000 1.137 535 R CA 1.603 57.679 56.100 -0.039 0.000 0.945 535 R CB -0.549 29.707 30.300 -0.074 0.000 0.845 535 R HN 0.345 nan 8.270 nan 0.000 0.430 536 V N -0.904 118.874 119.914 -0.228 0.000 2.407 536 V HA -0.209 3.910 4.120 -0.001 0.000 0.248 536 V C 1.953 178.019 176.094 -0.046 0.000 1.055 536 V CA 1.557 63.735 62.300 -0.204 0.000 1.049 536 V CB -0.921 30.693 31.823 -0.348 0.000 0.662 536 V HN 0.205 nan 8.190 nan 0.000 0.455 537 F N 1.038 120.988 119.950 -0.000 0.000 2.069 537 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 537 F C 2.620 178.435 175.800 0.025 0.000 1.113 537 F CA 1.667 59.696 58.000 0.047 0.000 1.214 537 F CB -0.537 38.530 39.000 0.112 0.000 0.978 537 F HN 0.193 nan 8.300 nan 0.000 0.474 538 D N 0.066 120.583 120.400 0.196 0.000 2.221 538 D HA -0.139 4.501 4.640 -0.001 0.000 0.204 538 D C 1.939 178.264 176.300 0.041 0.000 0.982 538 D CA 1.089 55.131 54.000 0.069 0.000 0.857 538 D CB -0.313 40.512 40.800 0.042 0.000 0.934 538 D HN 0.366 nan 8.370 nan 0.000 0.475 539 R N -0.179 120.352 120.500 0.050 0.000 2.317 539 R HA 0.147 4.487 4.340 -0.001 0.000 0.208 539 R C 0.012 176.343 176.300 0.051 0.000 0.914 539 R CA 0.037 56.156 56.100 0.032 0.000 1.060 539 R CB 1.156 31.461 30.300 0.009 0.000 1.015 539 R HN -0.052 nan 8.270 nan 0.000 0.498 540 V N 1.894 121.860 119.914 0.088 0.000 2.334 540 V HA 0.030 4.149 4.120 -0.001 0.000 0.281 540 V C 1.218 177.375 176.094 0.105 0.000 1.016 540 V CA -0.242 62.120 62.300 0.104 0.000 0.832 540 V CB 1.591 33.500 31.823 0.143 0.000 0.999 540 V HN 0.230 nan 8.190 nan 0.000 0.439 541 S N 3.996 119.747 115.700 0.084 0.000 2.442 541 S HA -0.119 4.350 4.470 -0.001 0.000 0.236 541 S C 1.839 176.503 174.600 0.108 0.000 1.007 541 S CA 1.067 59.314 58.200 0.080 0.000 0.965 541 S CB -0.078 63.162 63.200 0.067 0.000 0.773 541 S HN 0.897 nan 8.310 nan 0.000 0.504 542 A N 1.378 124.270 122.820 0.120 0.000 1.968 542 A HA 0.294 4.614 4.320 -0.001 0.000 0.217 542 A C 1.132 178.798 177.584 0.138 0.000 1.169 542 A CA 0.596 52.709 52.037 0.128 0.000 0.638 542 A CB -0.705 18.369 19.000 0.124 0.000 0.812 542 A HN 0.435 nan 8.150 nan 0.000 0.446 543 V N 2.113 122.119 119.914 0.154 0.000 2.409 543 V HA 0.050 4.170 4.120 -0.001 0.000 0.270 543 V C 1.412 177.683 176.094 0.294 0.000 1.019 543 V CA 0.712 63.107 62.300 0.158 0.000 1.066 543 V CB 0.410 32.329 31.823 0.159 0.000 1.021 543 V HN 0.469 nan 8.190 nan 0.000 0.476 544 V N 2.068 122.109 119.914 0.212 0.000 3.647 544 V HA 0.612 4.731 4.120 -0.001 0.000 0.279 544 V C 0.811 176.874 176.094 -0.052 0.000 1.314 544 V CA 0.674 63.148 62.300 0.290 0.000 1.125 544 V CB 0.026 32.041 31.823 0.319 0.000 0.907 544 V HN 0.779 nan 8.190 nan 0.000 0.434 545 G N 0.968 109.586 108.800 -0.303 0.000 2.753 545 G HA2 0.642 4.601 3.960 -0.001 0.000 0.297 545 G HA3 0.642 4.601 3.960 -0.001 0.000 0.297 545 G C -1.453 173.122 174.900 -0.541 0.000 1.430 545 G CA -0.360 44.448 45.100 -0.485 0.000 1.040 545 G HN 0.558 nan 8.290 nan 0.000 0.530 546 E N 0.753 120.646 120.200 -0.512 0.000 2.275 546 E HA 0.621 4.970 4.350 -0.001 0.000 0.270 546 E C -1.324 175.311 176.600 0.059 0.000 0.882 546 E CA -0.934 55.307 56.400 -0.265 0.000 0.758 546 E CB 2.429 31.976 29.700 -0.256 0.000 1.195 546 E HN 0.359 nan 8.360 nan 0.000 0.419 547 Q N 2.187 122.156 119.800 0.283 0.000 2.269 547 Q HA 0.279 4.618 4.340 -0.001 0.000 0.263 547 Q C -0.948 175.218 176.000 0.277 0.000 0.983 547 Q CA -0.860 55.080 55.803 0.229 0.000 0.777 547 Q CB 2.789 31.579 28.738 0.086 0.000 1.273 547 Q HN 0.490 nan 8.270 nan 0.000 0.440 548 V N 2.370 122.274 119.914 -0.016 0.000 2.763 548 V HA -0.016 4.104 4.120 -0.001 0.000 0.306 548 V C 0.032 176.145 176.094 0.032 0.000 1.059 548 V CA 0.018 62.068 62.300 -0.416 0.000 1.138 548 V CB 0.354 31.917 31.823 -0.432 0.000 0.940 548 V HN 0.760 nan 8.190 nan 0.000 0.489 549 W N 6.870 128.069 121.300 -0.169 0.000 2.481 549 W HA 0.185 4.845 4.660 -0.001 0.000 0.320 549 W C 0.224 176.743 176.519 0.001 0.000 1.209 549 W CA -0.563 56.745 57.345 -0.061 0.000 1.400 549 W CB 0.054 29.428 29.460 -0.144 0.000 1.361 549 W HN 0.801 nan 8.180 nan 0.000 0.456 550 N N 5.137 123.452 118.700 -0.642 0.000 3.779 550 N HA -0.289 4.450 4.740 -0.001 0.000 0.279 550 N C 0.052 175.539 175.510 -0.040 0.000 2.052 550 N CA 0.780 53.488 53.050 -0.570 0.000 2.429 550 N CB -0.953 37.018 38.487 -0.860 0.000 0.554 550 N HN 0.647 nan 8.380 nan 0.000 0.551 551 F N 2.265 122.120 119.950 -0.159 0.000 2.120 551 F HA 0.004 4.530 4.527 -0.001 0.000 0.300 551 F C 1.129 176.841 175.800 -0.147 0.000 1.095 551 F CA 2.107 59.839 58.000 -0.446 0.000 1.249 551 F CB 0.163 38.730 39.000 -0.721 0.000 0.995 551 F HN 0.597 nan 8.300 nan 0.000 0.480 552 A N -0.488 122.244 122.820 -0.146 0.000 2.572 552 A HA 0.424 4.744 4.320 -0.001 0.000 0.295 552 A C -1.326 176.252 177.584 -0.011 0.000 1.072 552 A CA -0.853 51.096 52.037 -0.147 0.000 0.691 552 A CB 0.413 19.326 19.000 -0.144 0.000 1.291 552 A HN 0.050 nan 8.150 nan 0.000 0.404 553 D N 1.389 121.752 120.400 -0.061 0.000 2.493 553 D HA 0.426 5.066 4.640 -0.001 0.000 0.240 553 D C -0.311 176.013 176.300 0.040 0.000 1.142 553 D CA 1.288 55.234 54.000 -0.090 0.000 0.872 553 D CB 0.026 40.761 40.800 -0.107 0.000 1.173 553 D HN 0.418 nan 8.370 nan 0.000 0.467 554 F N -0.573 119.387 119.950 0.016 0.000 2.611 554 F HA 0.741 5.267 4.527 -0.001 0.000 0.324 554 F C -0.398 175.468 175.800 0.110 0.000 1.061 554 F CA -1.727 56.311 58.000 0.064 0.000 0.954 554 F CB 0.808 39.862 39.000 0.091 0.000 1.301 554 F HN 0.248 nan 8.300 nan 0.000 0.482 555 A N 1.541 124.591 122.820 0.383 0.000 2.409 555 A HA 0.588 4.908 4.320 -0.001 0.000 0.262 555 A C 0.213 178.068 177.584 0.453 0.000 1.113 555 A CA 0.322 52.525 52.037 0.277 0.000 0.790 555 A CB -0.300 18.827 19.000 0.213 0.000 1.046 555 A HN 1.074 nan 8.150 nan 0.000 0.496 556 T N -0.322 114.418 114.554 0.311 0.000 2.919 556 T HA 0.668 5.018 4.350 -0.001 0.000 0.282 556 T C 0.345 175.258 174.700 0.353 0.000 1.020 556 T CA -0.035 62.302 62.100 0.394 0.000 0.994 556 T CB 0.690 69.728 68.868 0.283 0.000 1.180 556 T HN 1.090 nan 8.240 nan 0.000 0.566 557 S N 1.043 116.890 115.700 0.245 0.000 2.572 557 S HA 0.223 4.693 4.470 -0.001 0.000 0.279 557 S C -0.003 174.658 174.600 0.102 0.000 1.341 557 S CA -0.939 57.333 58.200 0.120 0.000 1.043 557 S CB -0.293 62.759 63.200 -0.247 0.000 0.887 557 S HN 0.920 nan 8.310 nan 0.000 0.516 558 Q N 0.671 120.536 119.800 0.108 0.000 2.520 558 Q HA 0.395 4.734 4.340 -0.001 0.000 0.320 558 Q C 0.182 176.196 176.000 0.024 0.000 1.104 558 Q CA 0.683 56.531 55.803 0.075 0.000 1.062 558 Q CB -1.110 27.668 28.738 0.066 0.000 1.005 558 Q HN 0.892 nan 8.270 nan 0.000 0.390 559 G N 1.635 110.465 108.800 0.049 0.000 2.682 559 G HA2 0.517 4.476 3.960 -0.001 0.000 0.300 559 G HA3 0.517 4.476 3.960 -0.001 0.000 0.300 559 G C -0.117 174.817 174.900 0.057 0.000 1.391 559 G CA -1.053 44.075 45.100 0.046 0.000 0.990 559 G HN 0.480 nan 8.290 nan 0.000 0.501 560 I N 1.573 122.170 120.570 0.045 0.000 2.286 560 I HA -0.003 4.167 4.170 -0.001 0.000 0.245 560 I C 2.523 178.689 176.117 0.081 0.000 1.104 560 I CA 0.728 62.056 61.300 0.047 0.000 1.397 560 I CB -0.372 37.647 38.000 0.031 0.000 1.072 560 I HN 0.473 nan 8.210 nan 0.000 0.417 561 L N 0.454 121.742 121.223 0.108 0.000 2.093 561 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 561 L C 1.721 178.732 176.870 0.235 0.000 1.085 561 L CA 0.651 55.602 54.840 0.185 0.000 0.755 561 L CB -0.087 42.079 42.059 0.178 0.000 0.904 561 L HN 0.185 nan 8.230 nan 0.000 0.435 562 R N 1.019 121.626 120.500 0.178 0.000 2.538 562 R HA 0.046 4.385 4.340 -0.001 0.000 0.282 562 R C -1.390 175.001 176.300 0.151 0.000 1.009 562 R CA 0.308 56.508 56.100 0.166 0.000 1.063 562 R CB 0.350 30.725 30.300 0.124 0.000 0.945 562 R HN 0.022 nan 8.270 nan 0.000 0.414 563 V N 3.909 123.925 119.914 0.170 0.000 2.385 563 V HA 0.285 4.405 4.120 -0.001 0.000 0.277 563 V C 0.706 176.858 176.094 0.096 0.000 1.012 563 V CA -0.314 62.075 62.300 0.147 0.000 0.832 563 V CB 1.233 33.207 31.823 0.252 0.000 1.028 563 V HN 0.976 nan 8.190 nan 0.000 0.436 564 G N 3.295 112.127 108.800 0.053 0.000 2.359 564 G HA2 0.108 4.067 3.960 -0.001 0.000 0.298 564 G HA3 0.108 4.067 3.960 -0.001 0.000 0.298 564 G C 1.096 175.993 174.900 -0.004 0.000 1.030 564 G CA 0.440 45.554 45.100 0.023 0.000 1.149 564 G HN 2.351 nan 8.290 nan 0.000 0.512 565 G N 0.059 108.861 108.800 0.003 0.000 2.203 565 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.263 565 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.263 565 G C 0.878 175.685 174.900 -0.155 0.000 1.012 565 G CA 1.134 46.205 45.100 -0.050 0.000 0.749 565 G HN 2.120 nan 8.290 nan 0.000 0.512 566 N N -0.924 117.756 118.700 -0.033 0.000 2.929 566 N HA -0.208 4.531 4.740 -0.001 0.000 0.234 566 N C 0.924 176.386 175.510 -0.081 0.000 0.908 566 N CA 2.081 55.134 53.050 0.006 0.000 0.993 566 N CB -0.615 37.891 38.487 0.033 0.000 1.075 566 N HN 1.078 nan 8.380 nan 0.000 0.603 567 K N -0.961 119.342 120.400 -0.161 0.000 3.148 567 K HA -0.218 4.102 4.320 -0.001 0.000 0.267 567 K C 0.258 176.716 176.600 -0.236 0.000 0.996 567 K CA 1.292 57.476 56.287 -0.172 0.000 0.737 567 K CB -2.080 30.365 32.500 -0.092 0.000 1.308 567 K HN 0.636 nan 8.250 nan 0.000 0.470 568 K N -0.075 120.157 120.400 -0.280 0.000 2.458 568 K HA 0.065 4.384 4.320 -0.001 0.000 0.194 568 K C 1.283 177.729 176.600 -0.257 0.000 1.024 568 K CA 0.575 56.714 56.287 -0.247 0.000 1.108 568 K CB 0.488 32.850 32.500 -0.230 0.000 0.846 568 K HN 0.386 nan 8.250 nan 0.000 0.518 569 G N 0.717 109.382 108.800 -0.224 0.000 2.528 569 G HA2 0.205 4.165 3.960 -0.001 0.000 0.289 569 G HA3 0.205 4.165 3.960 -0.001 0.000 0.289 569 G C 0.686 175.467 174.900 -0.197 0.000 1.192 569 G CA -0.686 44.298 45.100 -0.192 0.000 0.921 569 G HN -0.078 nan 8.290 nan 0.000 0.512 570 I N -0.739 119.713 120.570 -0.197 0.000 2.716 570 I HA 0.190 4.359 4.170 -0.001 0.000 0.259 570 I C 0.327 176.069 176.117 -0.625 0.000 1.172 570 I CA 0.538 61.638 61.300 -0.335 0.000 1.478 570 I CB -0.946 36.930 38.000 -0.207 0.000 1.104 570 I HN 0.161 nan 8.210 nan 0.000 0.439 571 F N 0.465 120.169 119.950 -0.409 0.000 2.575 571 F HA 0.354 4.881 4.527 -0.001 0.000 0.330 571 F C 1.187 176.812 175.800 -0.293 0.000 1.056 571 F CA -0.962 56.797 58.000 -0.401 0.000 0.964 571 F CB 0.995 39.606 39.000 -0.648 0.000 1.258 571 F HN -0.223 nan 8.300 nan 0.000 0.484 572 T N -2.063 112.483 114.554 -0.014 0.000 2.754 572 T HA 0.252 4.602 4.350 -0.001 0.000 0.286 572 T C 1.241 175.914 174.700 -0.045 0.000 0.997 572 T CA -0.589 61.485 62.100 -0.044 0.000 0.982 572 T CB 0.900 69.748 68.868 -0.033 0.000 1.027 572 T HN 0.673 nan 8.240 nan 0.000 0.529 573 R N 0.454 120.928 120.500 -0.044 0.000 2.120 573 R HA -0.107 4.232 4.340 -0.001 0.000 0.234 573 R C 1.088 177.354 176.300 -0.056 0.000 1.123 573 R CA 1.755 57.832 56.100 -0.038 0.000 0.975 573 R CB -0.412 29.872 30.300 -0.027 0.000 0.866 573 R HN 0.872 nan 8.270 nan 0.000 0.446 574 D N -0.895 119.470 120.400 -0.058 0.000 2.370 574 D HA 0.001 4.641 4.640 -0.001 0.000 0.230 574 D C -0.175 176.082 176.300 -0.073 0.000 1.143 574 D CA -0.177 53.777 54.000 -0.075 0.000 0.834 574 D CB 0.217 40.975 40.800 -0.070 0.000 0.944 574 D HN -0.071 nan 8.370 nan 0.000 0.504 575 R N -1.123 119.340 120.500 -0.061 0.000 3.872 575 R HA -0.156 4.183 4.340 -0.001 0.000 0.341 575 R C -0.702 175.622 176.300 0.040 0.000 1.172 575 R CA 0.559 56.616 56.100 -0.072 0.000 0.901 575 R CB -2.609 27.666 30.300 -0.042 0.000 1.422 575 R HN 0.341 nan 8.270 nan 0.000 0.523 576 K N 0.924 121.362 120.400 0.063 0.000 2.205 576 K HA 0.346 4.665 4.320 -0.001 0.000 0.279 576 K C -2.334 174.335 176.600 0.115 0.000 1.027 576 K CA -1.841 54.498 56.287 0.086 0.000 0.932 576 K CB 0.976 33.492 32.500 0.026 0.000 1.032 576 K HN -0.156 nan 8.250 nan 0.000 0.466 577 P HA 0.145 nan 4.420 nan 0.000 0.286 577 P C -1.073 176.116 177.300 -0.185 0.000 1.269 577 P CA -0.442 62.498 63.100 -0.267 0.000 0.787 577 P CB 0.822 32.317 31.700 -0.343 0.000 0.920 578 K N 1.212 121.434 120.400 -0.296 0.000 2.102 578 K HA 0.251 4.570 4.320 -0.001 0.000 0.244 578 K C 1.527 178.122 176.600 -0.008 0.000 1.021 578 K CA -0.446 55.767 56.287 -0.123 0.000 0.913 578 K CB 0.193 32.592 32.500 -0.170 0.000 1.062 578 K HN 0.268 nan 8.250 nan 0.000 0.485 579 S N 1.013 116.782 115.700 0.115 0.000 2.380 579 S HA -0.291 4.179 4.470 -0.001 0.000 0.229 579 S C 1.995 176.696 174.600 0.168 0.000 1.043 579 S CA 1.752 60.096 58.200 0.241 0.000 1.038 579 S CB -0.449 62.844 63.200 0.155 0.000 0.872 579 S HN 0.750 nan 8.310 nan 0.000 0.456 580 A N 1.615 124.436 122.820 0.002 0.000 1.948 580 A HA -0.065 4.255 4.320 -0.001 0.000 0.220 580 A C 2.376 179.883 177.584 -0.129 0.000 1.177 580 A CA 1.939 53.939 52.037 -0.061 0.000 0.636 580 A CB -1.173 17.759 19.000 -0.114 0.000 0.815 580 A HN 0.578 nan 8.150 nan 0.000 0.449 581 A N -0.971 121.695 122.820 -0.256 0.000 1.917 581 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 581 A C 1.895 179.334 177.584 -0.241 0.000 1.182 581 A CA 1.700 53.506 52.037 -0.386 0.000 0.633 581 A CB -0.804 17.738 19.000 -0.763 0.000 0.819 581 A HN 0.532 nan 8.150 nan 0.000 0.448 582 F N -0.752 119.221 119.950 0.039 0.000 2.407 582 F HA 0.041 4.568 4.527 -0.001 0.000 0.299 582 F C 1.957 177.726 175.800 -0.050 0.000 1.097 582 F CA 0.972 59.010 58.000 0.063 0.000 1.422 582 F CB -0.294 38.764 39.000 0.097 0.000 1.067 582 F HN 0.268 nan 8.300 nan 0.000 0.539 583 L N -0.450 120.813 121.223 0.067 0.000 2.095 583 L HA -0.077 4.263 4.340 -0.001 0.000 0.204 583 L C 1.954 178.716 176.870 -0.180 0.000 1.080 583 L CA 1.258 56.085 54.840 -0.021 0.000 0.759 583 L CB -0.232 41.831 42.059 0.006 0.000 0.914 583 L HN 0.087 nan 8.230 nan 0.000 0.439 584 L N -0.424 120.613 121.223 -0.310 0.000 2.156 584 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 584 L C 2.698 179.243 176.870 -0.541 0.000 1.095 584 L CA 0.632 55.064 54.840 -0.681 0.000 0.770 584 L CB -0.658 40.859 42.059 -0.903 0.000 0.914 584 L HN 0.410 nan 8.230 nan 0.000 0.439 585 Q N 1.107 120.699 119.800 -0.348 0.000 2.061 585 Q HA -0.276 4.064 4.340 -0.001 0.000 0.204 585 Q C 2.162 178.038 176.000 -0.207 0.000 0.984 585 Q CA 1.909 57.493 55.803 -0.364 0.000 0.846 585 Q CB 0.004 28.338 28.738 -0.674 0.000 0.902 585 Q HN 0.405 nan 8.270 nan 0.000 0.421 586 K N 0.044 120.355 120.400 -0.148 0.000 2.025 586 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 586 K C 2.363 178.921 176.600 -0.070 0.000 1.049 586 K CA 1.393 57.635 56.287 -0.075 0.000 0.933 586 K CB -0.158 32.324 32.500 -0.030 0.000 0.714 586 K HN 0.109 nan 8.250 nan 0.000 0.438 587 R N -0.449 119.971 120.500 -0.134 0.000 2.070 587 R HA -0.162 4.178 4.340 -0.001 0.000 0.233 587 R C 1.814 178.136 176.300 0.037 0.000 1.137 587 R CA 1.818 57.846 56.100 -0.121 0.000 0.945 587 R CB -0.415 29.697 30.300 -0.312 0.000 0.845 587 R HN 0.264 nan 8.270 nan 0.000 0.430 588 W N 1.095 122.327 121.300 -0.112 0.000 2.402 588 W HA -0.017 4.643 4.660 -0.001 0.000 0.286 588 W C 2.190 178.665 176.519 -0.073 0.000 1.221 588 W CA 1.717 59.008 57.345 -0.091 0.000 1.257 588 W CB -0.847 28.565 29.460 -0.081 0.000 1.120 588 W HN 0.359 nan 8.180 nan 0.000 0.551 589 T N -4.165 110.467 114.554 0.130 0.000 3.081 589 T HA 0.214 4.564 4.350 -0.001 0.000 0.250 589 T C 1.729 176.455 174.700 0.043 0.000 1.100 589 T CA 0.866 63.003 62.100 0.062 0.000 1.038 589 T CB -0.187 68.676 68.868 -0.008 0.000 0.962 589 T HN 0.053 nan 8.240 nan 0.000 0.516 590 G N 1.979 110.801 108.800 0.037 0.000 3.181 590 G HA2 0.440 4.400 3.960 -0.001 0.000 0.219 590 G HA3 0.440 4.400 3.960 -0.001 0.000 0.219 590 G C 0.357 175.269 174.900 0.019 0.000 1.182 590 G CA -0.403 44.709 45.100 0.020 0.000 0.791 590 G HN 0.709 nan 8.290 nan 0.000 0.537 591 M N -1.734 117.883 119.600 0.028 0.000 2.572 591 M HA 0.489 4.969 4.480 -0.001 0.000 0.299 591 M C -1.247 175.057 176.300 0.006 0.000 1.205 591 M CA -0.915 54.387 55.300 0.004 0.000 0.876 591 M CB 1.425 34.018 32.600 -0.012 0.000 1.728 591 M HN -0.174 nan 8.290 nan 0.000 0.458 592 N N 1.314 120.009 118.700 -0.008 0.000 2.407 592 N HA 0.127 4.866 4.740 -0.001 0.000 0.250 592 N C -1.178 174.333 175.510 0.002 0.000 1.236 592 N CA 0.021 53.080 53.050 0.015 0.000 0.879 592 N CB 0.459 38.946 38.487 -0.001 0.000 1.088 592 N HN 0.517 nan 8.380 nan 0.000 0.450 593 F N 1.926 121.829 119.950 -0.078 0.000 2.578 593 F HA 0.146 4.672 4.527 -0.001 0.000 0.381 593 F C 1.607 177.287 175.800 -0.201 0.000 1.069 593 F CA 0.795 58.728 58.000 -0.110 0.000 1.231 593 F CB -0.012 38.953 39.000 -0.060 0.000 1.086 593 F HN 0.693 nan 8.300 nan 0.000 0.564 594 G N 3.865 112.036 108.800 -1.048 0.000 2.186 594 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.266 594 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.266 594 G C 0.136 174.636 174.900 -0.667 0.000 0.982 594 G CA 0.485 44.841 45.100 -1.241 0.000 0.670 594 G HN 0.811 nan 8.290 nan 0.000 0.533 595 E N 0.321 120.300 120.200 -0.368 0.000 2.133 595 E HA 0.441 4.790 4.350 -0.001 0.000 0.274 595 E C 0.551 177.004 176.600 -0.245 0.000 0.930 595 E CA -0.914 55.354 56.400 -0.221 0.000 0.770 595 E CB 0.516 30.143 29.700 -0.121 0.000 1.104 595 E HN 0.294 nan 8.360 nan 0.000 0.403 596 K N 5.169 125.392 120.400 -0.295 0.000 2.485 596 K HA 0.104 4.423 4.320 -0.001 0.000 0.277 596 K C -2.233 174.178 176.600 -0.314 0.000 0.990 596 K CA -0.992 54.979 56.287 -0.527 0.000 0.994 596 K CB 0.342 32.548 32.500 -0.489 0.000 0.906 596 K HN 0.259 nan 8.250 nan 0.000 0.488 597 P HA -0.040 nan 4.420 nan 0.000 0.272 597 P C -1.084 176.141 177.300 -0.124 0.000 1.223 597 P CA -0.285 62.720 63.100 -0.160 0.000 0.784 597 P CB 0.606 32.233 31.700 -0.123 0.000 0.923 598 Q N 1.016 120.770 119.800 -0.075 0.000 2.614 598 Q HA -0.019 4.321 4.340 -0.001 0.000 0.244 598 Q C -0.144 175.832 176.000 -0.041 0.000 1.097 598 Q CA -0.468 55.304 55.803 -0.051 0.000 0.986 598 Q CB 0.061 28.779 28.738 -0.032 0.000 1.308 598 Q HN 0.211 nan 8.270 nan 0.000 0.546 599 Q N 0.709 120.493 119.800 -0.026 0.000 2.275 599 Q HA 0.117 4.456 4.340 -0.001 0.000 0.293 599 Q C -0.163 175.830 176.000 -0.012 0.000 1.129 599 Q CA 1.107 56.902 55.803 -0.014 0.000 0.971 599 Q CB 0.026 28.760 28.738 -0.005 0.000 1.098 599 Q HN 0.668 nan 8.270 nan 0.000 0.386 600 G N 0.000 108.795 108.800 -0.009 0.000 5.446 600 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 600 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 600 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 600 G HN 0.000 nan 8.290 nan 0.000 0.925