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 2pwd_1_A DATA FIRST_RESID 1 DATA SEQUENCE KPGAPWWKSA VFYQVYPRSF KDTNGDGIGD FKGLTEKLDY LKGLGIDAIW DATA SEQUENCE INPHYASPNT DNGYDISDYR EVMKEYGTME DFDRLMAELK KRGMRLMVDV DATA SEQUENCE VINHSSDQHE WFKSSRASKD NPYRDYYFWR DGKDGHEPNN YPSFFGGSAW DATA SEQUENCE EKDPVTGQYY LHYFGRQQPD LNWDTPKLRE ELYAMLRFWL DKGVSGMRFD DATA SEQUENCE TVATYSKTPG FPDLTPEQMK NFAEAYTQGP NLHRYLQEMH EKVFDHYDAV DATA SEQUENCE TAGEIFGAPL NQVPLFIDSR RKELDMAFTF DLIRYDRALD RWHTIPRTLA DATA SEQUENCE DFRQTIDKVD AIAGEYGWNT FFLGNHDNPR AVSHFGDDRP QWREASAKAL DATA SEQUENCE ATVTLTQRGT PFIFQGDELG MTNYPFKTLQ DFDDIEVKGF FQDYVETGKA DATA SEQUENCE TAEELLTNVA LTSRDNARTP FQWDDSANAG FTTGKPWLKV NPNYTEINAA DATA SEQUENCE REIGDPKSVY SFYRNLISIR HETPALSTGS YRDIDPSNAD VYAYTRSQDG DATA SEQUENCE ETYLVVVNFK AEPRSFTLPD GMHIAETLIE SSSPAAPAAG AASLELQPWQ DATA SEQUENCE SGIYKVK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.592 176.600 -0.014 0.000 0.988 1 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 1 K CB 0.000 nan 32.500 nan 0.000 1.064 2 P HA 0.458 nan 4.420 nan 0.000 0.266 2 P C 0.610 177.881 177.300 -0.048 0.000 1.193 2 P CA 0.309 63.394 63.100 -0.026 0.000 0.770 2 P CB 0.835 32.521 31.700 -0.023 0.000 0.836 3 G N 0.263 109.030 108.800 -0.054 0.000 2.528 3 G HA2 0.537 4.415 3.960 -0.137 0.000 0.289 3 G HA3 0.537 4.415 3.960 -0.137 0.000 0.289 3 G C -0.732 174.085 174.900 -0.139 0.000 1.192 3 G CA -0.434 44.619 45.100 -0.078 0.000 0.921 3 G HN 0.766 nan 8.290 nan 0.000 0.512 4 A N 0.730 123.435 122.820 -0.190 0.000 2.316 4 A HA 0.710 4.948 4.320 -0.137 0.000 0.284 4 A C -1.976 175.369 177.584 -0.399 0.000 1.115 4 A CA -1.062 50.771 52.037 -0.341 0.000 0.812 4 A CB 0.198 18.965 19.000 -0.387 0.000 1.064 4 A HN 0.521 nan 8.150 nan 0.000 0.489 5 P HA -0.028 nan 4.420 nan 0.000 0.268 5 P C 1.052 177.951 177.300 -0.669 0.000 1.208 5 P CA -0.304 62.344 63.100 -0.754 0.000 0.777 5 P CB 0.297 31.071 31.700 -1.544 0.000 0.875 6 W N 3.323 124.440 121.300 -0.305 0.000 2.350 6 W HA -0.154 4.422 4.660 -0.140 0.000 0.289 6 W C 1.297 177.818 176.519 0.003 0.000 1.215 6 W CA 1.052 58.335 57.345 -0.103 0.000 1.236 6 W CB -1.445 28.034 29.460 0.031 0.000 1.130 6 W HN 0.504 nan 8.180 nan 0.000 0.541 7 W N 1.587 122.255 121.300 -1.054 0.000 2.465 7 W HA 0.058 4.638 4.660 -0.133 0.000 0.268 7 W C 1.560 177.928 176.519 -0.252 0.000 1.242 7 W CA 0.750 57.561 57.345 -0.890 0.000 1.248 7 W CB -1.314 27.470 29.460 -1.127 0.000 1.118 7 W HN -0.025 nan 8.180 nan 0.000 0.587 8 K N 0.836 120.905 120.400 -0.552 0.000 2.288 8 K HA -0.014 4.224 4.320 -0.137 0.000 0.201 8 K C 1.684 178.267 176.600 -0.029 0.000 1.048 8 K CA 1.240 57.232 56.287 -0.490 0.000 0.956 8 K CB -0.020 31.715 32.500 -1.274 0.000 0.746 8 K HN -0.055 nan 8.250 nan 0.000 0.461 9 S N 0.236 115.928 115.700 -0.012 0.000 2.539 9 S HA 0.211 4.599 4.470 -0.137 0.000 0.221 9 S C 0.211 174.963 174.600 0.254 0.000 0.987 9 S CA -0.462 57.811 58.200 0.121 0.000 0.929 9 S CB 0.731 63.965 63.200 0.057 0.000 0.832 9 S HN 0.269 nan 8.310 nan 0.000 0.492 10 A N 1.290 124.306 122.820 0.326 0.000 2.286 10 A HA 0.670 4.908 4.320 -0.137 0.000 0.286 10 A C -0.228 177.601 177.584 0.408 0.000 1.097 10 A CA -0.297 51.980 52.037 0.400 0.000 0.821 10 A CB 0.565 19.863 19.000 0.496 0.000 1.076 10 A HN 0.181 nan 8.150 nan 0.000 0.490 11 V N 1.943 122.059 119.914 0.337 0.000 2.384 11 V HA 0.412 4.450 4.120 -0.137 0.000 0.287 11 V C -0.950 175.285 176.094 0.235 0.000 1.020 11 V CA -0.136 62.335 62.300 0.285 0.000 0.850 11 V CB 0.704 32.636 31.823 0.182 0.000 0.987 11 V HN 0.701 nan 8.190 nan 0.000 0.436 12 F N 3.912 123.826 119.950 -0.061 0.000 2.399 12 F HA 0.573 5.028 4.527 -0.120 0.000 0.328 12 F C -0.326 175.527 175.800 0.089 0.000 1.084 12 F CA -0.641 57.265 58.000 -0.157 0.000 1.053 12 F CB 1.407 39.809 39.000 -0.995 0.000 1.209 12 F HN 0.449 nan 8.300 nan 0.000 0.502 13 Y N 2.223 122.671 120.300 0.247 0.000 2.361 13 Y HA 0.309 4.790 4.550 -0.114 0.000 0.337 13 Y C -0.613 175.468 175.900 0.302 0.000 0.965 13 Y CA -0.839 57.408 58.100 0.247 0.000 1.091 13 Y CB 1.288 39.825 38.460 0.127 0.000 1.182 13 Y HN 0.564 nan 8.280 nan 0.000 0.450 14 Q N 5.365 125.276 119.800 0.186 0.000 2.296 14 Q HA 0.575 4.832 4.340 -0.137 0.000 0.257 14 Q C -1.743 174.156 176.000 -0.169 0.000 0.942 14 Q CA -0.618 55.266 55.803 0.136 0.000 0.939 14 Q CB 1.097 29.984 28.738 0.249 0.000 1.198 14 Q HN 0.621 nan 8.270 nan 0.000 0.429 15 V N 5.173 124.988 119.914 -0.164 0.000 2.417 15 V HA 0.167 4.205 4.120 -0.137 0.000 0.291 15 V C -1.010 174.973 176.094 -0.186 0.000 1.024 15 V CA -0.711 61.426 62.300 -0.272 0.000 0.861 15 V CB 1.124 32.706 31.823 -0.401 0.000 0.985 15 V HN 0.709 nan 8.190 nan 0.000 0.436 16 Y N 8.463 128.646 120.300 -0.195 0.000 2.700 16 Y HA 0.385 4.852 4.550 -0.139 0.000 0.333 16 Y C -1.797 174.070 175.900 -0.055 0.000 1.036 16 Y CA -2.658 55.401 58.100 -0.068 0.000 1.287 16 Y CB 1.357 39.919 38.460 0.170 0.000 1.132 16 Y HN 0.523 nan 8.280 nan 0.000 0.510 17 P HA -0.312 nan 4.420 nan 0.000 0.217 17 P C 1.529 178.603 177.300 -0.378 0.000 1.158 17 P CA 2.095 64.891 63.100 -0.507 0.000 0.887 17 P CB 0.160 31.168 31.700 -1.154 0.000 0.792 18 R N -0.424 119.791 120.500 -0.475 0.000 2.154 18 R HA -0.102 4.155 4.340 -0.137 0.000 0.248 18 R C 0.841 177.290 176.300 0.247 0.000 1.155 18 R CA 1.835 57.814 56.100 -0.202 0.000 0.979 18 R CB -0.355 29.630 30.300 -0.525 0.000 0.869 18 R HN 0.140 nan 8.270 nan 0.000 0.452 19 S N -0.671 115.270 115.700 0.401 0.000 2.663 19 S HA 0.126 4.514 4.470 -0.137 0.000 0.243 19 S C 0.033 174.915 174.600 0.469 0.000 1.009 19 S CA -0.675 57.806 58.200 0.468 0.000 0.988 19 S CB 0.305 63.848 63.200 0.573 0.000 0.896 19 S HN 0.241 nan 8.310 nan 0.000 0.502 20 F N 2.708 122.908 119.950 0.416 0.000 2.208 20 F HA 0.516 4.966 4.527 -0.128 0.000 0.282 20 F C 0.411 176.652 175.800 0.735 0.000 1.071 20 F CA 0.650 58.899 58.000 0.415 0.000 1.228 20 F CB 0.315 39.437 39.000 0.203 0.000 1.088 20 F HN -0.026 nan 8.300 nan 0.000 0.512 21 K N 0.753 121.455 120.400 0.503 0.000 2.588 21 K HA 0.225 4.463 4.320 -0.137 0.000 0.250 21 K C -2.113 174.397 176.600 -0.150 0.000 0.972 21 K CA -0.513 55.835 56.287 0.100 0.000 0.821 21 K CB 1.000 33.348 32.500 -0.254 0.000 1.249 21 K HN 0.070 nan 8.250 nan 0.000 0.442 22 D N 1.783 121.850 120.400 -0.555 0.000 2.210 22 D HA 0.286 4.844 4.640 -0.137 0.000 0.249 22 D C 0.179 176.286 176.300 -0.322 0.000 1.078 22 D CA -0.278 53.441 54.000 -0.469 0.000 0.875 22 D CB 1.534 41.889 40.800 -0.741 0.000 1.175 22 D HN 0.604 nan 8.370 nan 0.000 0.440 23 T N -0.223 114.213 114.554 -0.197 0.000 3.043 23 T HA 0.097 4.365 4.350 -0.137 0.000 0.272 23 T C 0.660 175.293 174.700 -0.111 0.000 0.990 23 T CA -0.444 61.564 62.100 -0.154 0.000 0.897 23 T CB -0.210 68.589 68.868 -0.115 0.000 1.111 23 T HN 0.423 nan 8.240 nan 0.000 0.529 24 N N 0.792 119.430 118.700 -0.102 0.000 2.241 24 N HA 0.232 4.890 4.740 -0.137 0.000 0.238 24 N C 1.344 176.816 175.510 -0.064 0.000 1.244 24 N CA 0.210 53.220 53.050 -0.068 0.000 0.880 24 N CB 0.119 38.581 38.487 -0.042 0.000 1.179 24 N HN 0.452 nan 8.380 nan 0.000 0.513 25 G N 2.074 110.820 108.800 -0.090 0.000 2.166 25 G HA2 -0.354 3.523 3.960 -0.137 0.000 0.260 25 G HA3 -0.354 3.523 3.960 -0.137 0.000 0.260 25 G C 0.386 175.267 174.900 -0.032 0.000 0.986 25 G CA 0.776 45.835 45.100 -0.068 0.000 0.683 25 G HN 0.646 nan 8.290 nan 0.000 0.527 26 D N -0.323 120.062 120.400 -0.025 0.000 2.340 26 D HA 0.332 4.890 4.640 -0.137 0.000 0.220 26 D C 1.808 178.147 176.300 0.065 0.000 1.039 26 D CA 0.618 54.626 54.000 0.014 0.000 0.866 26 D CB -0.655 40.150 40.800 0.008 0.000 0.913 26 D HN 1.544 nan 8.370 nan 0.000 0.523 27 G N 0.276 109.112 108.800 0.060 0.000 2.159 27 G HA2 -0.254 3.623 3.960 -0.137 0.000 0.256 27 G HA3 -0.254 3.623 3.960 -0.137 0.000 0.256 27 G C 0.084 175.230 174.900 0.410 0.000 0.977 27 G CA 0.310 45.536 45.100 0.210 0.000 0.652 27 G HN 0.454 nan 8.290 nan 0.000 0.531 28 I N 1.064 121.762 120.570 0.213 0.000 2.465 28 I HA 0.554 4.642 4.170 -0.137 0.000 0.291 28 I C 1.159 177.363 176.117 0.145 0.000 1.014 28 I CA -0.712 60.735 61.300 0.245 0.000 1.093 28 I CB 1.851 39.891 38.000 0.068 0.000 1.267 28 I HN 0.132 nan 8.210 nan 0.000 0.431 29 G N 3.675 112.655 108.800 0.299 0.000 2.614 29 G HA2 0.373 4.251 3.960 -0.137 0.000 0.239 29 G HA3 0.373 4.251 3.960 -0.137 0.000 0.239 29 G C -0.888 173.972 174.900 -0.067 0.000 1.240 29 G CA 0.044 45.230 45.100 0.144 0.000 0.842 29 G HN 0.791 nan 8.290 nan 0.000 0.584 30 D N -1.509 118.818 120.400 -0.122 0.000 2.664 30 D HA 0.384 4.942 4.640 -0.137 0.000 0.292 30 D C 0.310 176.524 176.300 -0.143 0.000 1.214 30 D CA -0.832 53.053 54.000 -0.192 0.000 0.932 30 D CB 0.350 41.126 40.800 -0.040 0.000 1.420 30 D HN 0.144 nan 8.370 nan 0.000 0.471 31 F N 0.265 120.206 119.950 -0.014 0.000 2.134 31 F HA 0.040 4.483 4.527 -0.141 0.000 0.299 31 F C 2.184 177.971 175.800 -0.022 0.000 1.097 31 F CA 1.026 59.016 58.000 -0.016 0.000 1.264 31 F CB -0.578 38.453 39.000 0.052 0.000 1.001 31 F HN 0.287 nan 8.300 nan 0.000 0.479 32 K N -0.162 120.345 120.400 0.178 0.000 2.103 32 K HA -0.126 4.112 4.320 -0.137 0.000 0.207 32 K C 2.434 179.040 176.600 0.011 0.000 1.048 32 K CA 1.195 57.522 56.287 0.067 0.000 0.930 32 K CB -0.886 31.632 32.500 0.030 0.000 0.716 32 K HN 0.379 nan 8.250 nan 0.000 0.444 33 G N 1.650 110.447 108.800 -0.004 0.000 2.421 33 G HA2 -0.247 3.631 3.960 -0.137 0.000 0.216 33 G HA3 -0.247 3.631 3.960 -0.137 0.000 0.216 33 G C 1.438 176.355 174.900 0.028 0.000 1.171 33 G CA 0.548 45.612 45.100 -0.059 0.000 0.775 33 G HN 0.191 nan 8.290 nan 0.000 0.543 34 L N 1.016 122.337 121.223 0.163 0.000 2.046 34 L HA 0.013 4.271 4.340 -0.137 0.000 0.208 34 L C 2.808 179.753 176.870 0.126 0.000 1.077 34 L CA 2.639 57.639 54.840 0.266 0.000 0.747 34 L CB -1.034 41.126 42.059 0.168 0.000 0.896 34 L HN 0.173 nan 8.230 nan 0.000 0.432 35 T N -0.023 114.564 114.554 0.057 0.000 2.746 35 T HA -0.167 4.101 4.350 -0.137 0.000 0.267 35 T C 1.937 176.622 174.700 -0.024 0.000 1.039 35 T CA 1.698 63.797 62.100 -0.002 0.000 1.142 35 T CB -0.586 68.271 68.868 -0.018 0.000 0.866 35 T HN 0.669 nan 8.240 nan 0.000 0.444 36 E N 1.588 121.757 120.200 -0.051 0.000 2.338 36 E HA -0.106 4.162 4.350 -0.137 0.000 0.197 36 E C 1.835 178.357 176.600 -0.129 0.000 1.007 36 E CA 0.841 57.177 56.400 -0.106 0.000 0.849 36 E CB -0.467 29.136 29.700 -0.161 0.000 0.774 36 E HN 0.296 nan 8.360 nan 0.000 0.506 37 K N -0.352 120.000 120.400 -0.081 0.000 2.399 37 K HA 0.356 4.593 4.320 -0.137 0.000 0.204 37 K C 1.695 178.374 176.600 0.131 0.000 1.023 37 K CA -0.134 56.132 56.287 -0.035 0.000 1.127 37 K CB 0.470 32.922 32.500 -0.081 0.000 0.856 37 K HN 0.368 nan 8.250 nan 0.000 0.514 38 L N 0.635 121.894 121.223 0.059 0.000 2.131 38 L HA -0.180 4.078 4.340 -0.137 0.000 0.210 38 L C 1.408 178.298 176.870 0.032 0.000 1.092 38 L CA 1.153 56.013 54.840 0.034 0.000 0.759 38 L CB -0.272 41.778 42.059 -0.015 0.000 0.903 38 L HN 0.105 nan 8.230 nan 0.000 0.435 39 D N -0.699 119.724 120.400 0.038 0.000 2.178 39 D HA -0.226 4.332 4.640 -0.137 0.000 0.201 39 D C 1.862 178.213 176.300 0.085 0.000 0.980 39 D CA 1.133 55.157 54.000 0.040 0.000 0.842 39 D CB -0.120 40.698 40.800 0.030 0.000 0.948 39 D HN 0.327 nan 8.370 nan 0.000 0.472 40 Y N 1.626 121.942 120.300 0.026 0.000 2.114 40 Y HA -0.164 4.302 4.550 -0.141 0.000 0.284 40 Y C 2.159 178.115 175.900 0.092 0.000 1.143 40 Y CA 1.384 59.538 58.100 0.091 0.000 1.135 40 Y CB -0.522 38.028 38.460 0.150 0.000 0.980 40 Y HN -0.107 nan 8.280 nan 0.000 0.499 41 L N 0.093 121.266 121.223 -0.085 0.000 2.056 41 L HA -0.184 4.074 4.340 -0.137 0.000 0.207 41 L C 2.487 179.244 176.870 -0.188 0.000 1.078 41 L CA 1.737 56.406 54.840 -0.285 0.000 0.749 41 L CB -0.640 41.276 42.059 -0.238 0.000 0.901 41 L HN 0.126 nan 8.230 nan 0.000 0.433 42 K N 0.924 121.268 120.400 -0.092 0.000 2.057 42 K HA -0.114 4.124 4.320 -0.137 0.000 0.207 42 K C 1.943 178.518 176.600 -0.042 0.000 1.049 42 K CA 1.599 57.851 56.287 -0.058 0.000 0.931 42 K CB -0.776 31.702 32.500 -0.037 0.000 0.714 42 K HN 0.211 nan 8.250 nan 0.000 0.440 43 G N 0.562 109.341 108.800 -0.035 0.000 2.432 43 G HA2 -0.207 3.671 3.960 -0.137 0.000 0.219 43 G HA3 -0.207 3.671 3.960 -0.137 0.000 0.219 43 G C 1.354 176.255 174.900 0.001 0.000 1.135 43 G CA 0.850 45.957 45.100 0.011 0.000 0.767 43 G HN 0.348 nan 8.290 nan 0.000 0.550 44 L N 0.698 121.867 121.223 -0.089 0.000 2.201 44 L HA 0.267 4.525 4.340 -0.137 0.000 0.212 44 L C 1.954 178.784 176.870 -0.066 0.000 1.105 44 L CA 1.879 56.641 54.840 -0.131 0.000 0.775 44 L CB -0.164 41.761 42.059 -0.223 0.000 0.913 44 L HN 0.477 nan 8.230 nan 0.000 0.440 45 G N -1.338 107.451 108.800 -0.019 0.000 2.154 45 G HA2 -0.169 3.709 3.960 -0.137 0.000 0.186 45 G HA3 -0.169 3.709 3.960 -0.137 0.000 0.186 45 G C 0.124 175.106 174.900 0.136 0.000 1.000 45 G CA -0.044 45.102 45.100 0.077 0.000 0.664 45 G HN 0.148 nan 8.290 nan 0.000 0.513 46 I N 1.884 122.480 120.570 0.042 0.000 2.618 46 I HA 0.178 4.266 4.170 -0.137 0.000 0.284 46 I C 0.913 177.043 176.117 0.022 0.000 1.146 46 I CA -0.086 61.245 61.300 0.052 0.000 1.425 46 I CB 0.768 38.751 38.000 -0.028 0.000 1.383 46 I HN 0.086 nan 8.210 nan 0.000 0.562 47 D N 4.511 124.926 120.400 0.026 0.000 2.277 47 D HA 0.215 4.773 4.640 -0.137 0.000 0.209 47 D C 0.522 176.716 176.300 -0.177 0.000 0.970 47 D CA 0.699 54.671 54.000 -0.047 0.000 0.874 47 D CB 0.877 41.703 40.800 0.043 0.000 0.982 47 D HN 0.617 nan 8.370 nan 0.000 0.504 48 A N 0.416 123.063 122.820 -0.289 0.000 2.574 48 A HA 0.555 4.793 4.320 -0.137 0.000 0.297 48 A C -1.492 175.980 177.584 -0.186 0.000 1.062 48 A CA -0.571 51.225 52.037 -0.401 0.000 0.686 48 A CB 1.693 20.137 19.000 -0.927 0.000 1.285 48 A HN -0.072 nan 8.150 nan 0.000 0.403 49 I N 0.939 121.529 120.570 0.034 0.000 2.474 49 I HA 0.417 4.504 4.170 -0.137 0.000 0.294 49 I C -0.992 175.402 176.117 0.462 0.000 1.005 49 I CA -0.438 61.005 61.300 0.238 0.000 1.113 49 I CB 1.596 39.660 38.000 0.106 0.000 1.289 49 I HN 0.861 nan 8.210 nan 0.000 0.436 50 W N 9.159 130.708 121.300 0.415 0.000 2.417 50 W HA 0.681 5.000 4.660 -0.569 0.000 0.315 50 W C -1.026 175.653 176.519 0.268 0.000 1.045 50 W CA -1.684 55.922 57.345 0.435 0.000 1.221 50 W CB 0.704 30.545 29.460 0.634 0.000 1.309 50 W HN 0.375 nan 8.180 nan 0.000 0.453 51 I N 3.530 124.222 120.570 0.203 0.000 2.412 51 I HA 0.518 4.605 4.170 -0.137 0.000 0.296 51 I C 0.109 176.134 176.117 -0.152 0.000 0.987 51 I CA -0.957 60.281 61.300 -0.104 0.000 1.180 51 I CB 1.340 39.344 38.000 0.007 0.000 1.340 51 I HN 0.389 nan 8.210 nan 0.000 0.455 52 N N 5.279 123.783 118.700 -0.326 0.000 2.260 52 N HA 0.202 4.860 4.740 -0.137 0.000 0.230 52 N C -2.534 172.928 175.510 -0.079 0.000 1.323 52 N CA -0.519 52.411 53.050 -0.200 0.000 0.897 52 N CB -0.187 38.156 38.487 -0.240 0.000 1.146 52 N HN 0.501 nan 8.380 nan 0.000 0.460 53 P HA -0.109 nan 4.420 nan 0.000 0.259 53 P C -0.487 176.716 177.300 -0.162 0.000 1.163 53 P CA 0.903 63.886 63.100 -0.195 0.000 0.760 53 P CB 0.070 31.507 31.700 -0.440 0.000 0.762 54 H N 1.991 120.768 119.070 -0.488 0.000 2.567 54 H HA 0.206 4.676 4.556 -0.142 0.000 0.267 54 H C -0.484 174.569 175.328 -0.459 0.000 1.148 54 H CA -0.381 55.508 56.048 -0.264 0.000 1.031 54 H CB -0.539 29.270 29.762 0.080 0.000 1.691 54 H HN 0.309 nan 8.280 nan 0.000 0.588 55 Y N 1.324 121.316 120.300 -0.513 0.000 2.374 55 Y HA 0.537 5.001 4.550 -0.144 0.000 0.322 55 Y C 0.935 176.649 175.900 -0.311 0.000 1.275 55 Y CA -0.843 57.016 58.100 -0.402 0.000 1.307 55 Y CB 0.648 38.861 38.460 -0.411 0.000 1.282 55 Y HN 0.202 nan 8.280 nan 0.000 0.509 56 A N 1.525 124.301 122.820 -0.074 0.000 2.567 56 A HA 0.371 4.609 4.320 -0.137 0.000 0.240 56 A C 0.298 177.768 177.584 -0.189 0.000 1.053 56 A CA 0.763 52.710 52.037 -0.149 0.000 0.755 56 A CB -0.486 18.429 19.000 -0.142 0.000 0.978 56 A HN 0.638 nan 8.150 nan 0.000 0.507 57 S N 2.620 118.199 115.700 -0.201 0.000 2.542 57 S HA 0.608 4.995 4.470 -0.137 0.000 0.276 57 S C -2.666 171.838 174.600 -0.160 0.000 1.148 57 S CA -0.774 57.318 58.200 -0.181 0.000 0.886 57 S CB 1.555 64.641 63.200 -0.189 0.000 1.109 57 S HN 0.293 nan 8.310 nan 0.000 0.458 58 P HA 0.201 nan 4.420 nan 0.000 0.233 58 P C -0.136 177.109 177.300 -0.092 0.000 1.167 58 P CA 0.401 63.444 63.100 -0.095 0.000 0.770 58 P CB -0.114 31.545 31.700 -0.068 0.000 0.837 59 N N -1.708 116.931 118.700 -0.101 0.000 2.747 59 N HA -0.132 4.526 4.740 -0.137 0.000 0.249 59 N C 0.800 176.286 175.510 -0.041 0.000 1.107 59 N CA 1.416 54.409 53.050 -0.095 0.000 0.707 59 N CB -1.792 36.604 38.487 -0.152 0.000 1.054 59 N HN 0.315 nan 8.380 nan 0.000 0.555 60 T N -4.136 110.411 114.554 -0.011 0.000 2.995 60 T HA -0.068 4.200 4.350 -0.137 0.000 0.269 60 T C 0.840 175.555 174.700 0.025 0.000 1.091 60 T CA 1.410 63.513 62.100 0.006 0.000 1.128 60 T CB 0.264 69.142 68.868 0.018 0.000 0.891 60 T HN 0.148 nan 8.240 nan 0.000 0.492 61 D N 1.126 121.570 120.400 0.074 0.000 2.895 61 D HA 0.188 4.746 4.640 -0.137 0.000 0.350 61 D C -0.650 175.773 176.300 0.204 0.000 1.389 61 D CA -0.703 53.382 54.000 0.142 0.000 0.812 61 D CB -1.355 39.609 40.800 0.272 0.000 1.164 61 D HN 0.383 nan 8.370 nan 0.000 0.455 62 N N 0.566 119.316 118.700 0.082 0.000 2.686 62 N HA -0.248 4.409 4.740 -0.137 0.000 0.261 62 N C 0.907 176.401 175.510 -0.027 0.000 1.001 62 N CA 0.484 53.539 53.050 0.009 0.000 0.764 62 N CB -0.616 37.928 38.487 0.096 0.000 0.898 62 N HN 0.545 nan 8.380 nan 0.000 0.544 63 G N -1.091 107.648 108.800 -0.101 0.000 2.254 63 G HA2 -0.370 3.508 3.960 -0.137 0.000 0.225 63 G HA3 -0.370 3.508 3.960 -0.137 0.000 0.225 63 G C 0.326 175.095 174.900 -0.218 0.000 1.003 63 G CA 0.222 45.191 45.100 -0.219 0.000 0.622 63 G HN 0.482 nan 8.290 nan 0.000 0.507 64 Y N 2.673 123.016 120.300 0.072 0.000 2.502 64 Y HA 0.270 4.731 4.550 -0.148 0.000 0.295 64 Y C 0.800 176.799 175.900 0.166 0.000 1.193 64 Y CA 0.659 58.836 58.100 0.130 0.000 1.295 64 Y CB 0.483 39.038 38.460 0.159 0.000 1.059 64 Y HN 0.409 nan 8.280 nan 0.000 0.514 65 D N 0.165 120.666 120.400 0.168 0.000 2.438 65 D HA 0.223 4.781 4.640 -0.137 0.000 0.257 65 D C -0.473 175.814 176.300 -0.021 0.000 1.148 65 D CA -0.144 53.932 54.000 0.128 0.000 0.902 65 D CB 0.416 41.276 40.800 0.098 0.000 1.062 65 D HN 0.136 nan 8.370 nan 0.000 0.518 66 I N 1.515 122.027 120.570 -0.097 0.000 2.342 66 I HA 0.043 4.131 4.170 -0.137 0.000 0.291 66 I C 1.462 177.390 176.117 -0.315 0.000 1.010 66 I CA -0.346 60.769 61.300 -0.308 0.000 1.308 66 I CB 1.515 39.126 38.000 -0.648 0.000 1.400 66 I HN 0.333 nan 8.210 nan 0.000 0.488 67 S N 2.341 117.867 115.700 -0.290 0.000 2.517 67 S HA 0.131 4.519 4.470 -0.137 0.000 0.214 67 S C 0.209 174.488 174.600 -0.535 0.000 0.991 67 S CA -0.183 57.838 58.200 -0.299 0.000 0.906 67 S CB 0.148 63.211 63.200 -0.228 0.000 0.789 67 S HN 0.714 nan 8.310 nan 0.000 0.513 68 D N -0.375 119.732 120.400 -0.489 0.000 2.548 68 D HA 0.221 4.779 4.640 -0.137 0.000 0.214 68 D C -0.760 175.361 176.300 -0.298 0.000 1.345 68 D CA -0.493 53.234 54.000 -0.455 0.000 0.945 68 D CB 0.414 41.021 40.800 -0.322 0.000 1.499 68 D HN -0.019 nan 8.370 nan 0.000 0.579 69 Y N 1.852 122.069 120.300 -0.139 0.000 2.571 69 Y HA 0.096 4.561 4.550 -0.142 0.000 0.294 69 Y C 1.953 177.954 175.900 0.168 0.000 1.141 69 Y CA 0.795 58.840 58.100 -0.091 0.000 1.308 69 Y CB 0.318 38.702 38.460 -0.127 0.000 1.002 69 Y HN 0.193 nan 8.280 nan 0.000 0.551 70 R N -0.016 120.518 120.500 0.057 0.000 2.507 70 R HA 0.137 4.395 4.340 -0.137 0.000 0.298 70 R C -0.400 175.903 176.300 0.006 0.000 0.999 70 R CA 0.094 56.059 56.100 -0.225 0.000 1.082 70 R CB 0.477 30.255 30.300 -0.871 0.000 1.246 70 R HN 0.069 nan 8.270 nan 0.000 0.553 71 E N 1.227 121.524 120.200 0.163 0.000 2.288 71 E HA 0.196 4.464 4.350 -0.137 0.000 0.268 71 E C -0.269 176.461 176.600 0.216 0.000 0.885 71 E CA -0.757 55.728 56.400 0.143 0.000 0.767 71 E CB 2.577 32.283 29.700 0.011 0.000 1.220 71 E HN -0.077 nan 8.360 nan 0.000 0.427 72 V N -0.828 119.219 119.914 0.221 0.000 3.083 72 V HA 0.388 4.426 4.120 -0.137 0.000 0.306 72 V C 0.698 176.827 176.094 0.058 0.000 1.077 72 V CA -0.881 61.553 62.300 0.223 0.000 1.073 72 V CB 0.869 32.955 31.823 0.439 0.000 1.081 72 V HN 0.760 nan 8.190 nan 0.000 0.474 73 M N 3.016 122.571 119.600 -0.075 0.000 2.219 73 M HA 0.277 4.675 4.480 -0.137 0.000 0.353 73 M C 1.497 177.669 176.300 -0.214 0.000 1.304 73 M CA 0.573 55.699 55.300 -0.289 0.000 1.115 73 M CB 1.140 33.308 32.600 -0.721 0.000 1.664 73 M HN 1.112 nan 8.290 nan 0.000 0.459 74 K N 3.718 124.013 120.400 -0.175 0.000 2.044 74 K HA -0.214 4.024 4.320 -0.137 0.000 0.210 74 K C 1.335 177.863 176.600 -0.119 0.000 1.049 74 K CA 2.501 58.725 56.287 -0.105 0.000 0.927 74 K CB -1.055 31.386 32.500 -0.098 0.000 0.713 74 K HN 0.864 nan 8.250 nan 0.000 0.443 75 E N -0.601 119.465 120.200 -0.224 0.000 2.160 75 E HA -0.108 4.160 4.350 -0.137 0.000 0.195 75 E C 1.868 178.448 176.600 -0.032 0.000 0.991 75 E CA 1.372 57.672 56.400 -0.167 0.000 0.810 75 E CB -0.270 29.275 29.700 -0.258 0.000 0.742 75 E HN 0.771 nan 8.360 nan 0.000 0.466 76 Y N -0.951 119.181 120.300 -0.279 0.000 2.519 76 Y HA 0.337 4.802 4.550 -0.141 0.000 0.287 76 Y C 1.436 177.208 175.900 -0.214 0.000 1.128 76 Y CA 0.626 58.426 58.100 -0.499 0.000 1.282 76 Y CB -0.052 37.696 38.460 -1.188 0.000 1.027 76 Y HN 0.053 nan 8.280 nan 0.000 0.551 77 G N -0.556 108.341 108.800 0.162 0.000 2.247 77 G HA2 0.164 4.042 3.960 -0.137 0.000 0.229 77 G HA3 0.164 4.042 3.960 -0.137 0.000 0.229 77 G C -0.540 174.528 174.900 0.279 0.000 1.345 77 G CA -0.404 44.860 45.100 0.274 0.000 1.100 77 G HN 0.250 nan 8.290 nan 0.000 0.473 78 T N -2.691 112.037 114.554 0.290 0.000 2.883 78 T HA 0.551 4.819 4.350 -0.137 0.000 0.284 78 T C 1.368 176.223 174.700 0.259 0.000 1.041 78 T CA 0.431 62.663 62.100 0.220 0.000 1.007 78 T CB 1.713 70.663 68.868 0.137 0.000 1.220 78 T HN 1.005 nan 8.240 nan 0.000 0.552 79 M N 0.447 120.172 119.600 0.209 0.000 2.213 79 M HA 0.020 4.418 4.480 -0.137 0.000 0.263 79 M C 2.129 178.541 176.300 0.187 0.000 1.062 79 M CA 1.744 57.178 55.300 0.223 0.000 1.105 79 M CB -0.993 31.708 32.600 0.168 0.000 1.385 79 M HN 0.883 nan 8.290 nan 0.000 0.417 80 E N -0.306 119.971 120.200 0.128 0.000 2.085 80 E HA -0.245 4.023 4.350 -0.137 0.000 0.194 80 E C 1.380 178.016 176.600 0.060 0.000 0.994 80 E CA 1.706 58.155 56.400 0.081 0.000 0.801 80 E CB -0.103 29.634 29.700 0.062 0.000 0.743 80 E HN 0.550 nan 8.360 nan 0.000 0.453 81 D N -0.158 120.297 120.400 0.093 0.000 2.144 81 D HA -0.163 4.395 4.640 -0.137 0.000 0.199 81 D C 1.698 177.914 176.300 -0.140 0.000 0.984 81 D CA 0.759 54.794 54.000 0.058 0.000 0.834 81 D CB -0.367 40.572 40.800 0.231 0.000 0.955 81 D HN 0.223 nan 8.370 nan 0.000 0.465 82 F N 2.144 121.876 119.950 -0.364 0.000 2.102 82 F HA -0.175 4.267 4.527 -0.142 0.000 0.298 82 F C 1.756 177.385 175.800 -0.286 0.000 1.105 82 F CA 1.334 58.960 58.000 -0.623 0.000 1.239 82 F CB -0.003 38.765 39.000 -0.387 0.000 0.991 82 F HN -0.228 nan 8.300 nan 0.000 0.474 83 D N 0.105 120.488 120.400 -0.027 0.000 2.149 83 D HA -0.206 4.352 4.640 -0.137 0.000 0.198 83 D C 2.336 178.531 176.300 -0.176 0.000 0.990 83 D CA 1.241 55.195 54.000 -0.077 0.000 0.839 83 D CB -0.477 40.340 40.800 0.030 0.000 0.948 83 D HN 0.324 nan 8.370 nan 0.000 0.460 84 R N 0.153 120.564 120.500 -0.148 0.000 2.075 84 R HA -0.107 4.150 4.340 -0.137 0.000 0.232 84 R C 2.288 178.471 176.300 -0.194 0.000 1.126 84 R CA 0.618 56.638 56.100 -0.132 0.000 0.963 84 R CB -0.330 29.923 30.300 -0.079 0.000 0.858 84 R HN 0.120 nan 8.270 nan 0.000 0.435 85 L N 0.646 121.692 121.223 -0.294 0.000 2.012 85 L HA -0.197 4.061 4.340 -0.137 0.000 0.210 85 L C 2.051 178.717 176.870 -0.341 0.000 1.073 85 L CA 1.842 56.489 54.840 -0.320 0.000 0.748 85 L CB -0.404 41.374 42.059 -0.468 0.000 0.891 85 L HN 0.222 nan 8.230 nan 0.000 0.431 86 M N -0.364 118.955 119.600 -0.469 0.000 2.080 86 M HA -0.164 4.233 4.480 -0.137 0.000 0.260 86 M C 2.444 178.619 176.300 -0.209 0.000 1.068 86 M CA 1.941 57.022 55.300 -0.364 0.000 1.109 86 M CB -1.731 30.635 32.600 -0.389 0.000 1.342 86 M HN 0.493 nan 8.290 nan 0.000 0.405 87 A N -0.166 122.549 122.820 -0.174 0.000 1.902 87 A HA -0.140 4.098 4.320 -0.137 0.000 0.217 87 A C 2.073 179.594 177.584 -0.106 0.000 1.181 87 A CA 1.394 53.361 52.037 -0.116 0.000 0.623 87 A CB -0.477 18.467 19.000 -0.092 0.000 0.818 87 A HN 0.423 nan 8.150 nan 0.000 0.443 88 E N -0.031 120.100 120.200 -0.115 0.000 2.150 88 E HA -0.099 4.169 4.350 -0.137 0.000 0.193 88 E C 2.024 178.566 176.600 -0.096 0.000 0.985 88 E CA 0.720 57.064 56.400 -0.094 0.000 0.814 88 E CB -0.383 29.264 29.700 -0.088 0.000 0.752 88 E HN 0.672 nan 8.360 nan 0.000 0.466 89 L N 0.614 121.765 121.223 -0.120 0.000 2.056 89 L HA -0.153 4.105 4.340 -0.137 0.000 0.207 89 L C 2.639 179.443 176.870 -0.111 0.000 1.078 89 L CA 1.198 55.968 54.840 -0.116 0.000 0.749 89 L CB -0.259 41.718 42.059 -0.136 0.000 0.901 89 L HN 0.047 nan 8.230 nan 0.000 0.433 90 K N 0.400 120.733 120.400 -0.111 0.000 2.057 90 K HA -0.190 4.047 4.320 -0.137 0.000 0.207 90 K C 2.068 178.617 176.600 -0.085 0.000 1.049 90 K CA 1.300 57.527 56.287 -0.100 0.000 0.931 90 K CB 0.093 32.539 32.500 -0.089 0.000 0.714 90 K HN 0.152 nan 8.250 nan 0.000 0.440 91 K N -0.013 120.341 120.400 -0.077 0.000 2.211 91 K HA -0.137 4.101 4.320 -0.137 0.000 0.204 91 K C 1.644 178.206 176.600 -0.063 0.000 1.047 91 K CA 1.219 57.468 56.287 -0.063 0.000 0.935 91 K CB 0.024 32.490 32.500 -0.057 0.000 0.728 91 K HN 0.129 nan 8.250 nan 0.000 0.452 92 R N -0.625 119.832 120.500 -0.072 0.000 2.393 92 R HA 0.083 4.341 4.340 -0.137 0.000 0.244 92 R C 0.678 176.927 176.300 -0.084 0.000 0.920 92 R CA 0.388 56.446 56.100 -0.070 0.000 1.076 92 R CB 0.820 31.081 30.300 -0.066 0.000 1.119 92 R HN 0.271 nan 8.270 nan 0.000 0.524 93 G N 1.576 110.318 108.800 -0.097 0.000 2.179 93 G HA2 -0.305 3.573 3.960 -0.137 0.000 0.257 93 G HA3 -0.305 3.573 3.960 -0.137 0.000 0.257 93 G C 0.115 174.925 174.900 -0.150 0.000 1.010 93 G CA 0.323 45.352 45.100 -0.119 0.000 0.736 93 G HN 0.177 nan 8.290 nan 0.000 0.513 94 M N -0.275 119.239 119.600 -0.144 0.000 2.528 94 M HA 0.608 5.006 4.480 -0.137 0.000 0.318 94 M C 0.620 176.805 176.300 -0.192 0.000 1.195 94 M CA -0.690 54.513 55.300 -0.162 0.000 1.000 94 M CB 1.307 33.833 32.600 -0.123 0.000 1.615 94 M HN 0.030 nan 8.290 nan 0.000 0.469 95 R N 1.362 121.725 120.500 -0.228 0.000 2.732 95 R HA 0.708 4.966 4.340 -0.137 0.000 0.278 95 R C -1.401 174.859 176.300 -0.068 0.000 0.976 95 R CA -1.028 54.946 56.100 -0.210 0.000 0.963 95 R CB 1.575 31.631 30.300 -0.407 0.000 1.150 95 R HN 0.517 nan 8.270 nan 0.000 0.478 96 L N 2.074 123.311 121.223 0.022 0.000 2.322 96 L HA 0.537 4.795 4.340 -0.137 0.000 0.281 96 L C -0.588 176.443 176.870 0.268 0.000 1.014 96 L CA -0.381 54.526 54.840 0.112 0.000 0.815 96 L CB 1.593 43.666 42.059 0.023 0.000 1.247 96 L HN 0.664 nan 8.230 nan 0.000 0.421 97 M N 6.746 126.588 119.600 0.402 0.000 2.227 97 M HA 0.666 5.064 4.480 -0.137 0.000 0.335 97 M C -1.275 175.309 176.300 0.474 0.000 1.053 97 M CA -0.769 54.824 55.300 0.487 0.000 0.973 97 M CB 1.471 34.484 32.600 0.688 0.000 1.623 97 M HN 0.522 nan 8.290 nan 0.000 0.434 98 V N 1.070 121.199 119.914 0.359 0.000 2.975 98 V HA 0.601 4.638 4.120 -0.137 0.000 0.318 98 V C -0.487 175.800 176.094 0.322 0.000 1.077 98 V CA -0.793 61.719 62.300 0.352 0.000 1.000 98 V CB 1.725 33.707 31.823 0.266 0.000 1.066 98 V HN 0.820 nan 8.190 nan 0.000 0.452 99 D N 1.136 121.778 120.400 0.402 0.000 2.264 99 D HA 0.460 5.018 4.640 -0.137 0.000 0.250 99 D C -0.939 175.483 176.300 0.202 0.000 1.113 99 D CA 0.083 54.283 54.000 0.334 0.000 0.871 99 D CB 1.872 42.928 40.800 0.428 0.000 1.167 99 D HN 0.502 nan 8.370 nan 0.000 0.447 100 V N 4.183 124.094 119.914 -0.004 0.000 2.378 100 V HA 0.212 4.250 4.120 -0.137 0.000 0.288 100 V C 0.108 176.246 176.094 0.073 0.000 1.016 100 V CA -0.757 61.499 62.300 -0.074 0.000 0.840 100 V CB 1.792 33.371 31.823 -0.407 0.000 0.994 100 V HN 0.319 nan 8.190 nan 0.000 0.431 101 V N 7.251 127.221 119.914 0.093 0.000 2.239 101 V HA 0.362 4.400 4.120 -0.137 0.000 0.267 101 V C 0.595 176.750 176.094 0.102 0.000 1.056 101 V CA -0.063 62.309 62.300 0.120 0.000 0.830 101 V CB 0.674 32.564 31.823 0.112 0.000 1.090 101 V HN 0.860 nan 8.190 nan 0.000 0.459 102 I N -0.068 120.589 120.570 0.146 0.000 3.947 102 I HA 0.411 4.499 4.170 -0.137 0.000 0.327 102 I C 1.257 177.473 176.117 0.165 0.000 1.519 102 I CA 0.022 61.380 61.300 0.097 0.000 1.122 102 I CB 0.157 38.205 38.000 0.081 0.000 1.146 102 I HN 0.444 nan 8.210 nan 0.000 0.442 103 N N 1.707 120.516 118.700 0.182 0.000 2.333 103 N HA -0.043 4.615 4.740 -0.137 0.000 0.178 103 N C 0.463 176.182 175.510 0.349 0.000 1.018 103 N CA 0.945 54.221 53.050 0.376 0.000 0.882 103 N CB 0.243 39.057 38.487 0.546 0.000 0.984 103 N HN 0.660 nan 8.380 nan 0.000 0.434 104 H N -3.191 116.075 119.070 0.327 0.000 3.017 104 H HA 0.487 4.957 4.556 -0.143 0.000 0.346 104 H C -1.219 174.287 175.328 0.296 0.000 1.286 104 H CA -0.833 55.395 56.048 0.300 0.000 1.120 104 H CB 0.755 30.688 29.762 0.285 0.000 1.860 104 H HN 0.070 nan 8.280 nan 0.000 0.542 105 S N 0.209 116.156 115.700 0.412 0.000 2.745 105 S HA 0.486 4.874 4.470 -0.137 0.000 0.306 105 S C -0.097 174.613 174.600 0.183 0.000 1.137 105 S CA -0.539 57.825 58.200 0.274 0.000 0.900 105 S CB 1.922 65.290 63.200 0.280 0.000 1.176 105 S HN 0.801 nan 8.310 nan 0.000 0.520 106 S N -0.154 115.587 115.700 0.068 0.000 2.603 106 S HA 0.211 4.598 4.470 -0.137 0.000 0.268 106 S C 0.615 175.156 174.600 -0.098 0.000 1.317 106 S CA 0.064 58.259 58.200 -0.009 0.000 1.012 106 S CB 0.181 63.356 63.200 -0.042 0.000 0.926 106 S HN 0.795 nan 8.310 nan 0.000 0.539 107 D N 1.478 121.742 120.400 -0.228 0.000 2.363 107 D HA -0.020 4.538 4.640 -0.137 0.000 0.226 107 D C 0.893 177.203 176.300 0.018 0.000 1.020 107 D CA 0.491 54.256 54.000 -0.392 0.000 0.892 107 D CB -0.056 40.473 40.800 -0.452 0.000 0.900 107 D HN 0.453 nan 8.370 nan 0.000 0.531 108 Q N -0.251 119.547 119.800 -0.005 0.000 2.319 108 Q HA 0.016 4.274 4.340 -0.137 0.000 0.202 108 Q C 0.399 176.385 176.000 -0.024 0.000 0.896 108 Q CA -0.116 55.685 55.803 -0.004 0.000 0.942 108 Q CB -0.130 28.576 28.738 -0.054 0.000 1.083 108 Q HN 0.550 nan 8.270 nan 0.000 0.510 109 H N 1.845 120.881 119.070 -0.056 0.000 2.790 109 H HA -0.009 4.465 4.556 -0.138 0.000 0.358 109 H C 0.904 176.192 175.328 -0.066 0.000 1.103 109 H CA 0.559 56.535 56.048 -0.120 0.000 1.426 109 H CB 1.087 30.793 29.762 -0.092 0.000 1.424 109 H HN 0.003 nan 8.280 nan 0.000 0.599 110 E N 3.596 123.627 120.200 -0.281 0.000 2.160 110 E HA -0.186 4.082 4.350 -0.137 0.000 0.195 110 E C 2.036 178.698 176.600 0.103 0.000 0.991 110 E CA 0.749 57.082 56.400 -0.112 0.000 0.810 110 E CB -0.080 29.478 29.700 -0.236 0.000 0.742 110 E HN 0.687 nan 8.360 nan 0.000 0.466 111 W N 0.019 121.525 121.300 0.344 0.000 2.358 111 W HA -0.133 4.443 4.660 -0.139 0.000 0.303 111 W C 2.197 178.862 176.519 0.243 0.000 1.208 111 W CA 0.251 57.662 57.345 0.110 0.000 1.274 111 W CB -1.406 28.274 29.460 0.366 0.000 1.138 111 W HN 0.072 nan 8.180 nan 0.000 0.515 112 F N 1.462 121.619 119.950 0.345 0.000 2.163 112 F HA -0.111 4.336 4.527 -0.133 0.000 0.297 112 F C 2.197 177.971 175.800 -0.044 0.000 1.094 112 F CA 1.664 59.598 58.000 -0.110 0.000 1.290 112 F CB -0.397 38.374 39.000 -0.383 0.000 1.017 112 F HN -0.241 nan 8.300 nan 0.000 0.483 113 K N -0.425 119.974 120.400 -0.002 0.000 2.103 113 K HA -0.145 4.093 4.320 -0.137 0.000 0.207 113 K C 2.233 178.739 176.600 -0.157 0.000 1.048 113 K CA 1.640 57.869 56.287 -0.097 0.000 0.930 113 K CB -0.370 32.103 32.500 -0.044 0.000 0.716 113 K HN 0.188 nan 8.250 nan 0.000 0.444 114 S N 0.503 116.127 115.700 -0.126 0.000 2.345 114 S HA -0.123 4.265 4.470 -0.137 0.000 0.219 114 S C 2.067 176.614 174.600 -0.088 0.000 1.031 114 S CA 1.147 59.280 58.200 -0.112 0.000 0.984 114 S CB -0.225 62.852 63.200 -0.205 0.000 0.874 114 S HN 0.308 nan 8.310 nan 0.000 0.451 115 S N 2.145 117.826 115.700 -0.030 0.000 2.380 115 S HA -0.230 4.158 4.470 -0.137 0.000 0.229 115 S C 1.993 176.414 174.600 -0.298 0.000 1.043 115 S CA 1.744 59.955 58.200 0.017 0.000 1.038 115 S CB -0.338 63.070 63.200 0.346 0.000 0.872 115 S HN 0.643 nan 8.310 nan 0.000 0.456 116 R N 0.647 120.857 120.500 -0.484 0.000 2.280 116 R HA 0.250 4.508 4.340 -0.137 0.000 0.207 116 R C 2.190 178.210 176.300 -0.467 0.000 1.043 116 R CA 0.984 56.704 56.100 -0.632 0.000 1.006 116 R CB -0.564 29.413 30.300 -0.539 0.000 0.885 116 R HN 0.362 nan 8.270 nan 0.000 0.467 117 A N 1.420 124.053 122.820 -0.312 0.000 1.902 117 A HA -0.084 4.154 4.320 -0.137 0.000 0.217 117 A C 1.127 178.579 177.584 -0.219 0.000 1.181 117 A CA 1.373 53.280 52.037 -0.216 0.000 0.623 117 A CB -0.142 18.771 19.000 -0.144 0.000 0.818 117 A HN 0.631 nan 8.150 nan 0.000 0.443 118 S N -3.680 111.870 115.700 -0.250 0.000 2.595 118 S HA 0.437 4.825 4.470 -0.137 0.000 0.270 118 S C -0.093 174.364 174.600 -0.238 0.000 1.145 118 S CA -0.302 57.769 58.200 -0.215 0.000 0.825 118 S CB 0.936 64.055 63.200 -0.135 0.000 1.107 118 S HN 0.192 nan 8.310 nan 0.000 0.461 119 K N 0.392 120.679 120.400 -0.189 0.000 2.288 119 K HA -0.037 4.201 4.320 -0.137 0.000 0.201 119 K C 0.801 177.345 176.600 -0.094 0.000 1.048 119 K CA 1.528 57.725 56.287 -0.150 0.000 0.956 119 K CB -0.260 32.185 32.500 -0.092 0.000 0.746 119 K HN 0.760 nan 8.250 nan 0.000 0.461 120 D N -0.064 120.285 120.400 -0.085 0.000 2.339 120 D HA -0.084 4.474 4.640 -0.137 0.000 0.217 120 D C 0.206 176.467 176.300 -0.066 0.000 1.050 120 D CA -0.132 53.831 54.000 -0.062 0.000 0.856 120 D CB -0.377 40.392 40.800 -0.051 0.000 0.922 120 D HN -0.051 nan 8.370 nan 0.000 0.518 121 N N 1.541 120.195 118.700 -0.078 0.000 2.454 121 N HA -0.013 4.645 4.740 -0.137 0.000 0.254 121 N C -1.613 173.855 175.510 -0.071 0.000 1.228 121 N CA -0.914 52.103 53.050 -0.055 0.000 0.900 121 N CB 1.569 40.026 38.487 -0.050 0.000 1.089 121 N HN -0.157 nan 8.380 nan 0.000 0.449 122 P HA -0.091 nan 4.420 nan 0.000 0.221 122 P C -0.076 176.912 177.300 -0.519 0.000 1.145 122 P CA 1.401 64.324 63.100 -0.295 0.000 0.795 122 P CB 0.005 31.482 31.700 -0.371 0.000 0.775 123 Y N -2.109 118.040 120.300 -0.251 0.000 2.524 123 Y HA 0.224 4.691 4.550 -0.138 0.000 0.266 123 Y C 2.221 178.085 175.900 -0.059 0.000 1.180 123 Y CA -0.372 57.476 58.100 -0.420 0.000 1.244 123 Y CB -0.186 38.003 38.460 -0.452 0.000 1.125 123 Y HN -0.248 nan 8.280 nan 0.000 0.524 124 R N 1.258 121.806 120.500 0.079 0.000 2.083 124 R HA -0.135 4.122 4.340 -0.137 0.000 0.237 124 R C 0.872 177.378 176.300 0.344 0.000 1.137 124 R CA 2.059 58.251 56.100 0.153 0.000 0.951 124 R CB -0.489 29.822 30.300 0.017 0.000 0.851 124 R HN 0.155 nan 8.270 nan 0.000 0.434 125 D N -0.528 119.999 120.400 0.212 0.000 2.338 125 D HA -0.079 4.479 4.640 -0.137 0.000 0.239 125 D C 0.529 176.884 176.300 0.091 0.000 1.095 125 D CA 0.351 54.446 54.000 0.158 0.000 0.888 125 D CB -0.029 40.808 40.800 0.061 0.000 0.899 125 D HN 0.279 nan 8.370 nan 0.000 0.525 126 Y N -0.503 119.739 120.300 -0.096 0.000 2.561 126 Y HA 0.009 4.477 4.550 -0.137 0.000 0.291 126 Y C 0.328 175.806 175.900 -0.704 0.000 1.141 126 Y CA 0.284 58.138 58.100 -0.410 0.000 1.303 126 Y CB -0.029 38.233 38.460 -0.330 0.000 1.015 126 Y HN -0.055 nan 8.280 nan 0.000 0.547 127 Y N -2.777 117.603 120.300 0.133 0.000 2.790 127 Y HA 0.466 4.933 4.550 -0.139 0.000 0.323 127 Y C -1.137 174.650 175.900 -0.189 0.000 1.230 127 Y CA -2.044 56.061 58.100 0.009 0.000 1.121 127 Y CB 0.672 39.264 38.460 0.219 0.000 1.328 127 Y HN -0.405 nan 8.280 nan 0.000 0.514 128 F N 0.623 120.712 119.950 0.231 0.000 2.361 128 F HA 0.344 4.788 4.527 -0.139 0.000 0.364 128 F C -1.192 174.700 175.800 0.153 0.000 1.117 128 F CA -0.847 57.309 58.000 0.259 0.000 1.071 128 F CB 0.490 39.638 39.000 0.246 0.000 1.188 128 F HN 0.216 nan 8.300 nan 0.000 0.464 129 W N 4.553 126.192 121.300 0.565 0.000 2.532 129 W HA 0.718 5.298 4.660 -0.134 0.000 0.321 129 W C -0.198 176.540 176.519 0.366 0.000 1.037 129 W CA -0.711 56.913 57.345 0.465 0.000 1.220 129 W CB 1.395 31.044 29.460 0.315 0.000 1.361 129 W HN 0.161 nan 8.180 nan 0.000 0.468 130 R N 1.612 122.404 120.500 0.486 0.000 2.740 130 R HA 0.279 4.537 4.340 -0.137 0.000 0.273 130 R C -0.984 175.393 176.300 0.129 0.000 0.998 130 R CA -1.047 55.166 56.100 0.189 0.000 0.900 130 R CB 1.631 31.843 30.300 -0.146 0.000 1.223 130 R HN 0.427 nan 8.270 nan 0.000 0.466 131 D N 0.404 120.841 120.400 0.062 0.000 2.341 131 D HA 0.230 4.788 4.640 -0.137 0.000 0.245 131 D C 0.699 176.945 176.300 -0.091 0.000 1.106 131 D CA 0.311 54.348 54.000 0.061 0.000 0.905 131 D CB 0.993 41.809 40.800 0.027 0.000 1.202 131 D HN 0.568 nan 8.370 nan 0.000 0.426 132 G N -0.077 108.717 108.800 -0.009 0.000 2.684 132 G HA2 0.495 4.372 3.960 -0.137 0.000 0.255 132 G HA3 0.495 4.372 3.960 -0.137 0.000 0.255 132 G C -0.236 174.490 174.900 -0.290 0.000 1.219 132 G CA -0.259 44.657 45.100 -0.307 0.000 0.901 132 G HN 0.603 nan 8.290 nan 0.000 0.548 133 K N -1.686 118.457 120.400 -0.427 0.000 2.426 133 K HA 0.682 4.919 4.320 -0.137 0.000 0.251 133 K C 0.381 176.613 176.600 -0.613 0.000 0.941 133 K CA 0.543 56.595 56.287 -0.392 0.000 0.808 133 K CB 0.472 32.776 32.500 -0.327 0.000 1.265 133 K HN 2.111 nan 8.250 nan 0.000 0.432 134 D N -0.473 119.694 120.400 -0.388 0.000 2.702 134 D HA 0.182 4.740 4.640 -0.137 0.000 0.233 134 D C 1.846 177.940 176.300 -0.344 0.000 1.164 134 D CA 2.582 56.384 54.000 -0.330 0.000 0.638 134 D CB -1.940 38.713 40.800 -0.244 0.000 1.041 134 D HN 2.491 nan 8.370 nan 0.000 0.422 135 G N -1.369 107.280 108.800 -0.253 0.000 2.199 135 G HA2 -0.134 3.744 3.960 -0.137 0.000 0.254 135 G HA3 -0.134 3.744 3.960 -0.137 0.000 0.254 135 G C 0.400 175.279 174.900 -0.034 0.000 0.982 135 G CA 1.513 46.557 45.100 -0.093 0.000 0.632 135 G HN 2.041 nan 8.290 nan 0.000 0.529 136 H N -0.705 118.339 119.070 -0.044 0.000 3.971 136 H HA 0.737 5.211 4.556 -0.137 0.000 0.370 136 H C 0.070 175.216 175.328 -0.303 0.000 1.647 136 H CA -0.276 55.730 56.048 -0.069 0.000 1.211 136 H CB 0.050 29.769 29.762 -0.071 0.000 1.343 136 H HN 0.127 nan 8.280 nan 0.000 0.748 137 E N 0.954 121.047 120.200 -0.179 0.000 2.442 137 E HA 0.069 4.337 4.350 -0.137 0.000 0.260 137 E C -1.739 174.404 176.600 -0.763 0.000 1.148 137 E CA -1.137 54.801 56.400 -0.770 0.000 0.976 137 E CB 0.178 29.656 29.700 -0.370 0.000 0.967 137 E HN 0.380 nan 8.360 nan 0.000 0.454 138 P HA -0.141 nan 4.420 nan 0.000 0.216 138 P C -0.520 176.398 177.300 -0.637 0.000 1.150 138 P CA 1.652 64.131 63.100 -1.035 0.000 0.843 138 P CB 0.189 30.825 31.700 -1.773 0.000 0.787 139 N N -3.327 115.038 118.700 -0.557 0.000 3.378 139 N HA 0.030 4.688 4.740 -0.137 0.000 0.294 139 N C -0.456 175.037 175.510 -0.029 0.000 1.544 139 N CA -0.728 52.203 53.050 -0.198 0.000 0.872 139 N CB -0.742 37.625 38.487 -0.200 0.000 1.670 139 N HN -0.280 nan 8.380 nan 0.000 0.551 140 N N -1.466 117.268 118.700 0.057 0.000 2.370 140 N HA 0.041 4.699 4.740 -0.137 0.000 0.198 140 N C -0.714 174.909 175.510 0.189 0.000 1.156 140 N CA -0.160 52.942 53.050 0.087 0.000 0.839 140 N CB -0.548 37.966 38.487 0.045 0.000 0.989 140 N HN 0.407 nan 8.380 nan 0.000 0.468 141 Y N 2.309 122.673 120.300 0.107 0.000 2.805 141 Y HA 0.133 4.603 4.550 -0.133 0.000 0.331 141 Y C -1.805 173.978 175.900 -0.195 0.000 1.241 141 Y CA -2.132 55.978 58.100 0.017 0.000 1.546 141 Y CB -0.133 38.352 38.460 0.043 0.000 1.248 141 Y HN 0.199 nan 8.280 nan 0.000 0.559 142 P HA 0.220 nan 4.420 nan 0.000 0.287 142 P C -0.786 176.094 177.300 -0.700 0.000 1.279 142 P CA -0.704 62.059 63.100 -0.563 0.000 0.867 142 P CB 2.192 33.381 31.700 -0.851 0.000 1.127 143 S N 0.397 115.809 115.700 -0.480 0.000 2.578 143 S HA 0.346 4.734 4.470 -0.137 0.000 0.283 143 S C 0.854 175.308 174.600 -0.244 0.000 1.195 143 S CA -0.536 57.448 58.200 -0.359 0.000 1.050 143 S CB -0.175 62.937 63.200 -0.147 0.000 1.012 143 S HN 0.228 nan 8.310 nan 0.000 0.511 144 F N 2.270 122.094 119.950 -0.210 0.000 2.269 144 F HA 0.103 4.561 4.527 -0.115 0.000 0.301 144 F C 0.972 176.858 175.800 0.143 0.000 1.082 144 F CA 0.815 58.788 58.000 -0.046 0.000 1.360 144 F CB -0.073 38.649 39.000 -0.463 0.000 1.041 144 F HN 0.541 nan 8.300 nan 0.000 0.512 145 F N 0.358 120.414 119.950 0.177 0.000 2.668 145 F HA 0.523 4.960 4.527 -0.149 0.000 0.297 145 F C 0.906 176.722 175.800 0.027 0.000 1.124 145 F CA -0.679 57.361 58.000 0.068 0.000 1.353 145 F CB -0.342 38.720 39.000 0.104 0.000 0.992 145 F HN -0.093 nan 8.300 nan 0.000 0.524 146 G N -0.547 108.372 108.800 0.199 0.000 3.055 146 G HA2 0.466 4.344 3.960 -0.137 0.000 0.685 146 G HA3 0.466 4.344 3.960 -0.137 0.000 0.685 146 G C 0.103 175.049 174.900 0.076 0.000 1.212 146 G CA -0.395 44.775 45.100 0.116 0.000 0.822 146 G HN 0.979 nan 8.290 nan 0.000 0.610 147 G N 0.305 109.115 108.800 0.016 0.000 2.601 147 G HA2 0.209 4.087 3.960 -0.137 0.000 0.252 147 G HA3 0.209 4.087 3.960 -0.137 0.000 0.252 147 G C 0.839 175.711 174.900 -0.048 0.000 1.294 147 G CA 0.856 45.955 45.100 -0.001 0.000 0.912 147 G HN 2.390 nan 8.290 nan 0.000 0.574 148 S N -0.215 115.476 115.700 -0.015 0.000 2.585 148 S HA 0.527 4.915 4.470 -0.137 0.000 0.273 148 S C 1.521 175.996 174.600 -0.209 0.000 1.339 148 S CA 0.785 58.957 58.200 -0.047 0.000 1.028 148 S CB 0.995 64.234 63.200 0.065 0.000 0.906 148 S HN 2.115 nan 8.310 nan 0.000 0.528 149 A N 3.815 126.411 122.820 -0.374 0.000 2.278 149 A HA 0.261 4.498 4.320 -0.137 0.000 0.212 149 A C -0.283 176.640 177.584 -1.101 0.000 1.213 149 A CA -0.362 51.151 52.037 -0.874 0.000 0.840 149 A CB -0.236 18.404 19.000 -0.600 0.000 0.866 149 A HN 0.774 nan 8.150 nan 0.000 0.489 150 W N -0.697 120.387 121.300 -0.360 0.000 2.600 150 W HA 0.587 5.168 4.660 -0.131 0.000 0.325 150 W C -0.191 176.356 176.519 0.047 0.000 1.034 150 W CA -0.573 56.666 57.345 -0.176 0.000 1.226 150 W CB 1.197 30.543 29.460 -0.190 0.000 1.379 150 W HN 0.116 nan 8.180 nan 0.000 0.466 151 E N 3.248 123.527 120.200 0.132 0.000 2.199 151 E HA 0.282 4.550 4.350 -0.137 0.000 0.265 151 E C -0.953 175.621 176.600 -0.044 0.000 0.882 151 E CA -0.883 55.485 56.400 -0.054 0.000 0.759 151 E CB 1.156 30.538 29.700 -0.531 0.000 1.148 151 E HN 0.293 nan 8.360 nan 0.000 0.412 152 K N 3.104 123.427 120.400 -0.128 0.000 2.298 152 K HA 0.150 4.387 4.320 -0.137 0.000 0.280 152 K C -0.929 175.672 176.600 0.003 0.000 1.032 152 K CA -0.355 55.672 56.287 -0.433 0.000 0.958 152 K CB 0.621 32.673 32.500 -0.747 0.000 0.978 152 K HN 0.441 nan 8.250 nan 0.000 0.472 153 D N 5.772 126.274 120.400 0.171 0.000 2.440 153 D HA 0.192 4.750 4.640 -0.137 0.000 0.239 153 D C -1.728 174.623 176.300 0.084 0.000 1.084 153 D CA -2.448 51.709 54.000 0.263 0.000 0.843 153 D CB 1.680 42.797 40.800 0.528 0.000 1.097 153 D HN 0.310 nan 8.370 nan 0.000 0.531 154 P HA -0.124 nan 4.420 nan 0.000 0.225 154 P C 1.462 178.749 177.300 -0.021 0.000 1.148 154 P CA 0.316 63.414 63.100 -0.004 0.000 0.779 154 P CB 0.538 32.239 31.700 0.001 0.000 0.780 155 V N 0.813 120.711 119.914 -0.026 0.000 2.469 155 V HA -0.171 3.867 4.120 -0.137 0.000 0.251 155 V C 2.428 178.457 176.094 -0.108 0.000 1.064 155 V CA 2.636 64.894 62.300 -0.071 0.000 1.066 155 V CB -1.628 30.135 31.823 -0.099 0.000 0.667 155 V HN 0.403 nan 8.190 nan 0.000 0.461 156 T N -5.405 109.076 114.554 -0.122 0.000 2.986 156 T HA 0.407 4.675 4.350 -0.137 0.000 0.264 156 T C 1.476 176.138 174.700 -0.064 0.000 0.964 156 T CA 0.923 62.942 62.100 -0.135 0.000 0.895 156 T CB 1.077 69.788 68.868 -0.261 0.000 1.163 156 T HN 0.887 nan 8.240 nan 0.000 0.517 157 G N 1.383 110.162 108.800 -0.035 0.000 2.179 157 G HA2 -0.245 3.633 3.960 -0.137 0.000 0.260 157 G HA3 -0.245 3.633 3.960 -0.137 0.000 0.260 157 G C -0.095 174.812 174.900 0.011 0.000 0.977 157 G CA 0.325 45.410 45.100 -0.024 0.000 0.641 157 G HN 0.699 nan 8.290 nan 0.000 0.533 158 Q N -1.080 118.780 119.800 0.100 0.000 2.180 158 Q HA 0.656 4.914 4.340 -0.137 0.000 0.241 158 Q C -0.737 175.509 176.000 0.410 0.000 0.970 158 Q CA -0.801 55.176 55.803 0.290 0.000 0.919 158 Q CB 1.046 30.017 28.738 0.388 0.000 1.222 158 Q HN 0.311 nan 8.270 nan 0.000 0.482 159 Y N 0.287 120.820 120.300 0.389 0.000 2.361 159 Y HA 0.286 4.754 4.550 -0.138 0.000 0.332 159 Y C -0.464 175.712 175.900 0.460 0.000 1.101 159 Y CA -0.823 57.494 58.100 0.362 0.000 1.137 159 Y CB 0.820 39.374 38.460 0.158 0.000 1.207 159 Y HN 0.444 nan 8.280 nan 0.000 0.463 160 Y N 0.919 121.405 120.300 0.310 0.000 2.487 160 Y HA 0.725 5.191 4.550 -0.139 0.000 0.337 160 Y C -1.283 174.654 175.900 0.060 0.000 1.076 160 Y CA -1.911 56.090 58.100 -0.165 0.000 1.115 160 Y CB 0.810 38.678 38.460 -0.986 0.000 1.235 160 Y HN 0.513 nan 8.280 nan 0.000 0.468 161 L N 4.215 125.380 121.223 -0.097 0.000 2.326 161 L HA 0.454 4.711 4.340 -0.137 0.000 0.278 161 L C -0.956 175.778 176.870 -0.226 0.000 1.092 161 L CA -0.234 54.178 54.840 -0.712 0.000 0.810 161 L CB 0.272 41.681 42.059 -1.082 0.000 1.153 161 L HN 0.952 nan 8.230 nan 0.000 0.439 162 H N 2.364 121.172 119.070 -0.437 0.000 3.239 162 H HA 0.317 4.790 4.556 -0.139 0.000 0.320 162 H C -0.700 174.506 175.328 -0.204 0.000 1.074 162 H CA -0.685 55.242 56.048 -0.202 0.000 1.553 162 H CB -0.115 29.621 29.762 -0.043 0.000 1.752 162 H HN 0.475 nan 8.280 nan 0.000 0.513 163 Y N 2.047 122.175 120.300 -0.286 0.000 2.293 163 Y HA -0.032 4.434 4.550 -0.140 0.000 0.291 163 Y C 0.500 176.090 175.900 -0.517 0.000 1.137 163 Y CA 0.629 58.453 58.100 -0.461 0.000 1.202 163 Y CB -0.391 37.832 38.460 -0.395 0.000 0.990 163 Y HN 0.514 nan 8.280 nan 0.000 0.537 164 F N -1.218 118.750 119.950 0.029 0.000 2.773 164 F HA 0.528 4.976 4.527 -0.131 0.000 0.189 164 F C 1.687 177.524 175.800 0.062 0.000 1.212 164 F CA -0.571 57.253 58.000 -0.292 0.000 0.950 164 F CB -0.902 37.701 39.000 -0.662 0.000 2.157 164 F HN -0.234 nan 8.300 nan 0.000 0.590 165 G N 0.087 109.136 108.800 0.414 0.000 2.636 165 G HA2 0.207 4.085 3.960 -0.137 0.000 0.246 165 G HA3 0.207 4.085 3.960 -0.137 0.000 0.246 165 G C 0.661 175.576 174.900 0.025 0.000 1.216 165 G CA -0.605 44.728 45.100 0.388 0.000 0.854 165 G HN 0.501 nan 8.290 nan 0.000 0.572 166 R N 0.149 120.490 120.500 -0.264 0.000 2.241 166 R HA -0.086 4.172 4.340 -0.137 0.000 0.224 166 R C 1.225 177.406 176.300 -0.198 0.000 1.101 166 R CA 0.997 56.692 56.100 -0.674 0.000 0.995 166 R CB -0.082 29.971 30.300 -0.413 0.000 0.870 166 R HN 0.628 nan 8.270 nan 0.000 0.463 167 Q N 0.817 120.568 119.800 -0.081 0.000 2.222 167 Q HA 0.117 4.375 4.340 -0.137 0.000 0.206 167 Q C -0.168 175.791 176.000 -0.067 0.000 0.877 167 Q CA 0.107 55.867 55.803 -0.072 0.000 0.958 167 Q CB 0.797 29.519 28.738 -0.026 0.000 1.075 167 Q HN 0.345 nan 8.270 nan 0.000 0.483 168 Q N 1.546 121.329 119.800 -0.027 0.000 3.075 168 Q HA 0.222 4.480 4.340 -0.137 0.000 0.318 168 Q C -2.505 173.551 176.000 0.094 0.000 0.907 168 Q CA -1.811 54.021 55.803 0.048 0.000 0.882 168 Q CB 1.301 30.045 28.738 0.009 0.000 1.386 168 Q HN 0.103 nan 8.270 nan 0.000 0.408 169 P HA -0.027 nan 4.420 nan 0.000 0.268 169 P C -0.620 176.894 177.300 0.357 0.000 1.204 169 P CA 0.021 63.145 63.100 0.040 0.000 0.768 169 P CB 0.897 32.152 31.700 -0.742 0.000 0.842 170 D N 2.103 122.715 120.400 0.353 0.000 2.389 170 D HA 0.165 4.723 4.640 -0.137 0.000 0.247 170 D C 0.368 176.918 176.300 0.416 0.000 1.128 170 D CA 0.204 54.433 54.000 0.382 0.000 0.884 170 D CB 0.152 41.043 40.800 0.151 0.000 1.194 170 D HN 0.244 nan 8.370 nan 0.000 0.441 171 L N 2.653 124.042 121.223 0.277 0.000 2.397 171 L HA 0.164 4.422 4.340 -0.137 0.000 0.271 171 L C 0.743 177.612 176.870 -0.001 0.000 1.148 171 L CA -0.373 54.425 54.840 -0.070 0.000 0.825 171 L CB 0.446 42.446 42.059 -0.098 0.000 1.117 171 L HN 0.339 nan 8.230 nan 0.000 0.456 172 N N 1.984 120.423 118.700 -0.434 0.000 2.645 172 N HA 0.042 4.700 4.740 -0.137 0.000 0.233 172 N C 0.249 175.548 175.510 -0.353 0.000 1.058 172 N CA -0.236 52.468 53.050 -0.578 0.000 0.942 172 N CB 0.380 38.294 38.487 -0.956 0.000 1.210 172 N HN 0.457 nan 8.380 nan 0.000 0.512 173 W N 1.221 122.360 121.300 -0.269 0.000 2.611 173 W HA 0.019 4.597 4.660 -0.136 0.000 0.251 173 W C 1.111 177.299 176.519 -0.551 0.000 1.265 173 W CA 0.095 57.139 57.345 -0.501 0.000 1.295 173 W CB 0.296 29.436 29.460 -0.533 0.000 1.129 173 W HN 0.466 nan 8.180 nan 0.000 0.630 174 D N -1.136 119.274 120.400 0.017 0.000 2.363 174 D HA -0.034 4.524 4.640 -0.137 0.000 0.220 174 D C 0.279 176.550 176.300 -0.048 0.000 0.994 174 D CA 0.898 54.971 54.000 0.122 0.000 0.890 174 D CB -0.160 40.784 40.800 0.240 0.000 0.906 174 D HN -0.056 nan 8.370 nan 0.000 0.530 175 T N 1.940 116.358 114.554 -0.227 0.000 2.738 175 T HA 0.184 4.452 4.350 -0.137 0.000 0.298 175 T C -1.701 172.776 174.700 -0.373 0.000 0.962 175 T CA -1.534 60.402 62.100 -0.273 0.000 0.972 175 T CB 2.255 70.917 68.868 -0.344 0.000 0.928 175 T HN -0.152 nan 8.240 nan 0.000 0.474 176 P HA -0.114 nan 4.420 nan 0.000 0.216 176 P C 1.431 178.519 177.300 -0.353 0.000 1.153 176 P CA 1.117 64.069 63.100 -0.248 0.000 0.858 176 P CB 0.253 31.882 31.700 -0.119 0.000 0.789 177 K N -0.817 119.379 120.400 -0.339 0.000 2.147 177 K HA -0.103 4.135 4.320 -0.137 0.000 0.205 177 K C 1.979 178.190 176.600 -0.648 0.000 1.049 177 K CA 0.836 56.905 56.287 -0.363 0.000 0.936 177 K CB -0.748 31.621 32.500 -0.218 0.000 0.722 177 K HN 0.122 nan 8.250 nan 0.000 0.446 178 L N 1.497 122.119 121.223 -1.003 0.000 2.027 178 L HA -0.163 4.095 4.340 -0.137 0.000 0.206 178 L C 2.017 178.171 176.870 -1.192 0.000 1.074 178 L CA 1.641 55.581 54.840 -1.499 0.000 0.745 178 L CB -0.495 40.610 42.059 -1.589 0.000 0.898 178 L HN 0.179 nan 8.230 nan 0.000 0.433 179 R N -0.162 119.682 120.500 -1.093 0.000 2.083 179 R HA -0.176 4.082 4.340 -0.137 0.000 0.237 179 R C 2.021 177.492 176.300 -1.382 0.000 1.137 179 R CA 1.460 56.758 56.100 -1.336 0.000 0.951 179 R CB -0.276 29.431 30.300 -0.988 0.000 0.851 179 R HN 0.454 nan 8.270 nan 0.000 0.434 180 E N 0.787 120.498 120.200 -0.816 0.000 2.110 180 E HA -0.177 4.091 4.350 -0.137 0.000 0.193 180 E C 1.885 178.264 176.600 -0.369 0.000 0.988 180 E CA 1.040 57.163 56.400 -0.461 0.000 0.804 180 E CB -0.038 29.533 29.700 -0.214 0.000 0.745 180 E HN 0.428 nan 8.360 nan 0.000 0.458 181 E N 0.440 120.372 120.200 -0.446 0.000 2.106 181 E HA -0.109 4.159 4.350 -0.137 0.000 0.192 181 E C 2.371 178.853 176.600 -0.197 0.000 0.984 181 E CA 0.518 56.771 56.400 -0.246 0.000 0.806 181 E CB -0.094 29.403 29.700 -0.337 0.000 0.750 181 E HN 0.275 nan 8.360 nan 0.000 0.458 182 L N 0.141 121.086 121.223 -0.465 0.000 2.056 182 L HA -0.187 4.071 4.340 -0.137 0.000 0.207 182 L C 2.492 179.303 176.870 -0.098 0.000 1.078 182 L CA 0.987 55.606 54.840 -0.369 0.000 0.749 182 L CB -0.576 41.077 42.059 -0.676 0.000 0.901 182 L HN 0.124 nan 8.230 nan 0.000 0.433 183 Y N 0.202 120.422 120.300 -0.133 0.000 2.181 183 Y HA -0.155 4.311 4.550 -0.139 0.000 0.288 183 Y C 2.693 178.594 175.900 0.002 0.000 1.146 183 Y CA 0.502 58.577 58.100 -0.042 0.000 1.164 183 Y CB -1.301 37.137 38.460 -0.036 0.000 0.982 183 Y HN 0.109 nan 8.280 nan 0.000 0.515 184 A N -0.098 122.810 122.820 0.147 0.000 1.933 184 A HA -0.184 4.054 4.320 -0.137 0.000 0.218 184 A C 2.395 180.069 177.584 0.151 0.000 1.175 184 A CA 1.676 53.792 52.037 0.132 0.000 0.628 184 A CB -0.683 18.373 19.000 0.094 0.000 0.814 184 A HN 0.377 nan 8.150 nan 0.000 0.444 185 M N -0.073 119.604 119.600 0.129 0.000 2.117 185 M HA -0.071 4.327 4.480 -0.137 0.000 0.262 185 M C 1.931 178.411 176.300 0.300 0.000 1.065 185 M CA 1.678 57.076 55.300 0.162 0.000 1.114 185 M CB -0.865 31.766 32.600 0.052 0.000 1.361 185 M HN 0.434 nan 8.290 nan 0.000 0.408 186 L N -0.422 120.945 121.223 0.240 0.000 2.046 186 L HA -0.219 4.038 4.340 -0.137 0.000 0.208 186 L C 2.594 179.555 176.870 0.152 0.000 1.077 186 L CA 1.223 56.218 54.840 0.258 0.000 0.747 186 L CB -0.685 41.487 42.059 0.189 0.000 0.896 186 L HN 0.310 nan 8.230 nan 0.000 0.432 187 R N -0.716 119.838 120.500 0.089 0.000 2.120 187 R HA -0.199 4.059 4.340 -0.137 0.000 0.234 187 R C 2.258 178.607 176.300 0.081 0.000 1.123 187 R CA 1.541 57.662 56.100 0.035 0.000 0.975 187 R CB -0.469 29.923 30.300 0.154 0.000 0.866 187 R HN 0.235 nan 8.270 nan 0.000 0.446 188 F N -0.138 119.796 119.950 -0.026 0.000 2.126 188 F HA -0.226 4.217 4.527 -0.140 0.000 0.299 188 F C 1.408 177.055 175.800 -0.255 0.000 1.096 188 F CA 1.472 59.370 58.000 -0.170 0.000 1.255 188 F CB -0.160 38.674 39.000 -0.277 0.000 0.997 188 F HN -0.015 nan 8.300 nan 0.000 0.479 189 W N 0.161 121.543 121.300 0.136 0.000 2.523 189 W HA 0.061 4.647 4.660 -0.123 0.000 0.278 189 W C 2.159 178.684 176.519 0.010 0.000 1.236 189 W CA 0.540 57.927 57.345 0.071 0.000 1.306 189 W CB -0.430 29.188 29.460 0.264 0.000 1.101 189 W HN -0.047 nan 8.180 nan 0.000 0.577 190 L N 0.012 121.296 121.223 0.103 0.000 2.141 190 L HA -0.179 4.078 4.340 -0.137 0.000 0.209 190 L C 1.700 178.576 176.870 0.010 0.000 1.094 190 L CA 1.032 55.806 54.840 -0.110 0.000 0.763 190 L CB -0.614 40.950 42.059 -0.825 0.000 0.908 190 L HN -0.109 nan 8.230 nan 0.000 0.437 191 D N 0.256 120.670 120.400 0.024 0.000 2.264 191 D HA -0.131 4.427 4.640 -0.137 0.000 0.208 191 D C 1.881 178.190 176.300 0.015 0.000 0.966 191 D CA 1.001 55.057 54.000 0.093 0.000 0.864 191 D CB 0.034 40.845 40.800 0.018 0.000 0.933 191 D HN 0.285 nan 8.370 nan 0.000 0.499 192 K N -0.661 119.721 120.400 -0.030 0.000 2.459 192 K HA 0.173 4.411 4.320 -0.137 0.000 0.193 192 K C 1.124 177.784 176.600 0.100 0.000 1.030 192 K CA 0.516 56.807 56.287 0.006 0.000 1.026 192 K CB 0.697 33.208 32.500 0.018 0.000 0.809 192 K HN 0.130 nan 8.250 nan 0.000 0.504 193 G N 0.885 109.763 108.800 0.130 0.000 2.179 193 G HA2 -0.208 3.670 3.960 -0.137 0.000 0.220 193 G HA3 -0.208 3.670 3.960 -0.137 0.000 0.220 193 G C 0.134 175.128 174.900 0.156 0.000 0.990 193 G CA -0.323 44.854 45.100 0.128 0.000 0.646 193 G HN 0.076 nan 8.290 nan 0.000 0.517 194 V N 1.437 121.486 119.914 0.226 0.000 2.617 194 V HA 0.245 4.283 4.120 -0.137 0.000 0.304 194 V C 1.618 177.861 176.094 0.248 0.000 1.040 194 V CA 1.509 63.964 62.300 0.258 0.000 1.149 194 V CB 1.492 33.529 31.823 0.357 0.000 0.914 194 V HN 0.359 nan 8.190 nan 0.000 0.487 195 S N 2.514 118.361 115.700 0.245 0.000 2.548 195 S HA 0.348 4.736 4.470 -0.137 0.000 0.215 195 S C 0.562 175.435 174.600 0.455 0.000 0.976 195 S CA 0.538 58.922 58.200 0.308 0.000 0.908 195 S CB 0.512 63.818 63.200 0.176 0.000 0.781 195 S HN 1.084 nan 8.310 nan 0.000 0.519 196 G N 0.690 109.730 108.800 0.401 0.000 2.646 196 G HA2 0.651 4.529 3.960 -0.137 0.000 0.291 196 G HA3 0.651 4.529 3.960 -0.137 0.000 0.291 196 G C -1.658 173.403 174.900 0.268 0.000 1.445 196 G CA -0.751 44.571 45.100 0.369 0.000 0.814 196 G HN 0.125 nan 8.290 nan 0.000 0.495 197 M N 1.217 120.901 119.600 0.139 0.000 2.324 197 M HA 0.466 4.864 4.480 -0.137 0.000 0.288 197 M C -0.578 175.602 176.300 -0.201 0.000 1.097 197 M CA -0.872 54.402 55.300 -0.043 0.000 0.928 197 M CB 3.005 35.541 32.600 -0.107 0.000 1.648 197 M HN 0.438 nan 8.290 nan 0.000 0.460 198 R N 3.077 123.404 120.500 -0.288 0.000 2.265 198 R HA 0.453 4.711 4.340 -0.137 0.000 0.328 198 R C -1.955 174.163 176.300 -0.304 0.000 0.969 198 R CA -0.224 55.692 56.100 -0.306 0.000 0.832 198 R CB 0.571 30.430 30.300 -0.735 0.000 1.139 198 R HN 0.594 nan 8.270 nan 0.000 0.457 199 F N 3.109 123.075 119.950 0.027 0.000 2.404 199 F HA 0.119 4.562 4.527 -0.140 0.000 0.359 199 F C 0.867 176.726 175.800 0.097 0.000 1.134 199 F CA -0.451 57.628 58.000 0.131 0.000 1.160 199 F CB 0.697 39.802 39.000 0.175 0.000 1.186 199 F HN 0.487 nan 8.300 nan 0.000 0.526 200 D N 2.109 122.654 120.400 0.241 0.000 2.493 200 D HA -0.061 4.497 4.640 -0.137 0.000 0.240 200 D C 0.862 177.273 176.300 0.185 0.000 1.142 200 D CA 0.789 54.899 54.000 0.184 0.000 0.872 200 D CB 0.686 41.633 40.800 0.245 0.000 1.173 200 D HN 0.647 nan 8.370 nan 0.000 0.467 201 T N 2.712 117.312 114.554 0.076 0.000 3.398 201 T HA -0.224 4.043 4.350 -0.137 0.000 0.408 201 T C 1.107 175.824 174.700 0.028 0.000 0.769 201 T CA 0.679 62.841 62.100 0.102 0.000 2.018 201 T CB -1.184 67.805 68.868 0.203 0.000 1.703 201 T HN 0.373 nan 8.240 nan 0.000 0.639 202 V N 1.419 121.271 119.914 -0.105 0.000 2.720 202 V HA 0.092 4.130 4.120 -0.137 0.000 0.256 202 V C 2.382 178.112 176.094 -0.606 0.000 1.082 202 V CA 2.483 64.453 62.300 -0.550 0.000 1.101 202 V CB -0.692 31.012 31.823 -0.199 0.000 0.693 202 V HN 0.928 nan 8.190 nan 0.000 0.479 203 A N -0.459 122.247 122.820 -0.191 0.000 2.238 203 A HA 0.027 4.264 4.320 -0.137 0.000 0.208 203 A C 1.969 179.579 177.584 0.043 0.000 1.177 203 A CA 1.153 53.189 52.037 -0.001 0.000 0.804 203 A CB -0.488 18.540 19.000 0.047 0.000 0.823 203 A HN 0.679 nan 8.150 nan 0.000 0.482 204 T N -4.578 110.020 114.554 0.074 0.000 3.105 204 T HA 0.134 4.401 4.350 -0.137 0.000 0.253 204 T C 1.196 176.106 174.700 0.350 0.000 1.047 204 T CA -0.120 62.155 62.100 0.292 0.000 0.944 204 T CB -0.530 68.643 68.868 0.509 0.000 1.016 204 T HN 0.290 nan 8.240 nan 0.000 0.544 205 Y N 2.409 122.725 120.300 0.027 0.000 2.256 205 Y HA 0.186 4.654 4.550 -0.137 0.000 0.288 205 Y C 1.731 177.664 175.900 0.055 0.000 1.155 205 Y CA -0.443 57.537 58.100 -0.200 0.000 1.203 205 Y CB -0.878 37.054 38.460 -0.881 0.000 0.980 205 Y HN 0.327 nan 8.280 nan 0.000 0.530 206 S N 0.798 116.668 115.700 0.284 0.000 2.475 206 S HA 0.427 4.814 4.470 -0.137 0.000 0.281 206 S C -0.293 174.454 174.600 0.245 0.000 1.198 206 S CA -0.726 57.666 58.200 0.319 0.000 1.063 206 S CB 0.373 63.636 63.200 0.105 0.000 0.972 206 S HN -0.023 nan 8.310 nan 0.000 0.486 207 K N 2.458 123.000 120.400 0.237 0.000 2.095 207 K HA 0.460 4.698 4.320 -0.137 0.000 0.252 207 K C -0.160 176.440 176.600 -0.001 0.000 0.977 207 K CA -0.362 55.980 56.287 0.092 0.000 0.900 207 K CB 0.947 33.340 32.500 -0.179 0.000 1.060 207 K HN 0.530 nan 8.250 nan 0.000 0.449 208 T N 4.216 118.751 114.554 -0.032 0.000 2.761 208 T HA 0.251 4.518 4.350 -0.137 0.000 0.296 208 T C -2.359 172.163 174.700 -0.296 0.000 0.934 208 T CA -1.293 60.769 62.100 -0.064 0.000 1.091 208 T CB 0.623 69.543 68.868 0.086 0.000 0.896 208 T HN 0.265 nan 8.240 nan 0.000 0.515 209 P HA 0.194 nan 4.420 nan 0.000 0.262 209 P C 1.096 178.296 177.300 -0.167 0.000 1.182 209 P CA 0.797 63.794 63.100 -0.172 0.000 0.761 209 P CB 0.285 31.959 31.700 -0.043 0.000 0.795 210 G N 2.860 111.556 108.800 -0.173 0.000 2.199 210 G HA2 -0.332 3.546 3.960 -0.137 0.000 0.254 210 G HA3 -0.332 3.546 3.960 -0.137 0.000 0.254 210 G C 0.388 175.319 174.900 0.053 0.000 0.982 210 G CA -0.217 44.865 45.100 -0.029 0.000 0.632 210 G HN 0.438 nan 8.290 nan 0.000 0.529 211 F N 0.379 120.372 119.950 0.071 0.000 2.829 211 F HA -0.132 4.312 4.527 -0.139 0.000 0.237 211 F C -0.675 175.096 175.800 -0.049 0.000 1.017 211 F CA 0.539 58.544 58.000 0.007 0.000 0.882 211 F CB -1.704 37.279 39.000 -0.029 0.000 0.795 211 F HN 0.365 nan 8.300 nan 0.000 0.848 212 P HA 0.082 nan 4.420 nan 0.000 0.274 212 P C 0.253 177.639 177.300 0.144 0.000 1.246 212 P CA -0.270 62.896 63.100 0.110 0.000 0.795 212 P CB 0.889 32.648 31.700 0.098 0.000 1.006 213 D N 0.461 120.924 120.400 0.104 0.000 2.400 213 D HA 0.123 4.680 4.640 -0.137 0.000 0.238 213 D C 0.526 176.941 176.300 0.192 0.000 1.157 213 D CA 0.209 54.291 54.000 0.136 0.000 0.889 213 D CB 0.504 41.353 40.800 0.081 0.000 1.199 213 D HN 0.233 nan 8.370 nan 0.000 0.436 214 L N 1.282 122.649 121.223 0.240 0.000 2.417 214 L HA 0.136 4.394 4.340 -0.137 0.000 0.268 214 L C 1.439 178.367 176.870 0.097 0.000 1.158 214 L CA -0.440 54.507 54.840 0.180 0.000 0.819 214 L CB 0.681 42.831 42.059 0.151 0.000 1.112 214 L HN 0.448 nan 8.230 nan 0.000 0.458 215 T N -0.877 113.716 114.554 0.065 0.000 2.788 215 T HA 0.180 4.448 4.350 -0.137 0.000 0.287 215 T C -1.890 172.825 174.700 0.025 0.000 1.007 215 T CA -1.565 60.558 62.100 0.039 0.000 1.005 215 T CB 1.036 69.921 68.868 0.028 0.000 1.012 215 T HN 0.350 nan 8.240 nan 0.000 0.530 216 P HA -0.041 nan 4.420 nan 0.000 0.216 216 P C 1.871 179.171 177.300 0.001 0.000 1.153 216 P CA 2.074 65.178 63.100 0.006 0.000 0.858 216 P CB -0.304 31.397 31.700 0.002 0.000 0.789 217 E N 0.362 120.561 120.200 -0.003 0.000 2.017 217 E HA -0.279 3.989 4.350 -0.137 0.000 0.193 217 E C 2.012 178.599 176.600 -0.022 0.000 0.997 217 E CA 1.635 58.026 56.400 -0.014 0.000 0.804 217 E CB -1.798 27.893 29.700 -0.015 0.000 0.757 217 E HN 0.416 nan 8.360 nan 0.000 0.448 218 Q N -0.893 118.897 119.800 -0.016 0.000 2.181 218 Q HA -0.107 4.151 4.340 -0.137 0.000 0.205 218 Q C 2.442 178.423 176.000 -0.032 0.000 0.980 218 Q CA 1.621 57.404 55.803 -0.033 0.000 0.862 218 Q CB -0.173 28.558 28.738 -0.012 0.000 0.905 218 Q HN 0.419 nan 8.270 nan 0.000 0.429 219 M N 0.477 120.078 119.600 0.002 0.000 2.213 219 M HA -0.155 4.243 4.480 -0.137 0.000 0.263 219 M C 1.720 178.061 176.300 0.069 0.000 1.062 219 M CA 1.510 56.829 55.300 0.032 0.000 1.105 219 M CB -0.534 32.078 32.600 0.020 0.000 1.385 219 M HN 0.129 nan 8.290 nan 0.000 0.417 220 K N -0.203 120.205 120.400 0.014 0.000 2.211 220 K HA -0.060 4.178 4.320 -0.137 0.000 0.203 220 K C 0.863 177.424 176.600 -0.065 0.000 1.050 220 K CA 0.699 56.986 56.287 -0.000 0.000 0.945 220 K CB -0.092 32.393 32.500 -0.024 0.000 0.732 220 K HN 0.403 nan 8.250 nan 0.000 0.451 221 N N 0.240 118.867 118.700 -0.122 0.000 2.703 221 N HA 0.054 4.712 4.740 -0.137 0.000 0.283 221 N C 0.414 175.709 175.510 -0.359 0.000 1.851 221 N CA -0.176 52.717 53.050 -0.261 0.000 0.826 221 N CB 0.291 38.662 38.487 -0.192 0.000 1.239 221 N HN -0.037 nan 8.380 nan 0.000 0.495 222 F N 0.125 119.837 119.950 -0.397 0.000 2.365 222 F HA 0.204 4.650 4.527 -0.135 0.000 0.300 222 F C 2.030 177.270 175.800 -0.934 0.000 1.090 222 F CA 0.658 58.220 58.000 -0.729 0.000 1.408 222 F CB -0.482 37.978 39.000 -0.900 0.000 1.060 222 F HN 0.154 nan 8.300 nan 0.000 0.534 223 A N 0.724 122.909 122.820 -1.058 0.000 1.940 223 A HA -0.251 3.987 4.320 -0.137 0.000 0.219 223 A C 2.353 179.796 177.584 -0.235 0.000 1.176 223 A CA 1.919 53.687 52.037 -0.449 0.000 0.631 223 A CB -1.019 17.918 19.000 -0.105 0.000 0.814 223 A HN 0.604 nan 8.150 nan 0.000 0.446 224 E N -0.322 119.714 120.200 -0.273 0.000 2.072 224 E HA -0.053 4.215 4.350 -0.137 0.000 0.191 224 E C 2.126 178.657 176.600 -0.115 0.000 0.985 224 E CA 0.908 57.214 56.400 -0.157 0.000 0.801 224 E CB -0.264 29.347 29.700 -0.148 0.000 0.750 224 E HN 0.532 nan 8.360 nan 0.000 0.452 225 A N 0.389 123.094 122.820 -0.191 0.000 1.940 225 A HA -0.183 4.055 4.320 -0.137 0.000 0.219 225 A C 1.713 179.302 177.584 0.008 0.000 1.176 225 A CA 1.273 53.243 52.037 -0.112 0.000 0.631 225 A CB -0.830 18.068 19.000 -0.171 0.000 0.814 225 A HN 0.415 nan 8.150 nan 0.000 0.446 226 Y N 1.125 121.314 120.300 -0.185 0.000 2.639 226 Y HA -0.060 4.405 4.550 -0.141 0.000 0.297 226 Y C 2.575 178.470 175.900 -0.009 0.000 1.151 226 Y CA 0.998 58.971 58.100 -0.212 0.000 1.335 226 Y CB -1.333 36.799 38.460 -0.547 0.000 0.994 226 Y HN 0.519 nan 8.280 nan 0.000 0.548 227 T N -3.840 110.805 114.554 0.152 0.000 3.086 227 T HA 0.034 4.302 4.350 -0.137 0.000 0.250 227 T C 0.991 175.763 174.700 0.120 0.000 1.074 227 T CA 0.038 62.224 62.100 0.144 0.000 0.988 227 T CB 0.063 69.001 68.868 0.117 0.000 0.988 227 T HN 0.032 nan 8.240 nan 0.000 0.530 228 Q N 1.697 121.559 119.800 0.104 0.000 2.212 228 Q HA 0.324 4.582 4.340 -0.137 0.000 0.213 228 Q C 0.924 176.966 176.000 0.069 0.000 0.874 228 Q CA -0.255 55.596 55.803 0.080 0.000 0.965 228 Q CB 0.205 28.982 28.738 0.064 0.000 1.074 228 Q HN 0.649 nan 8.270 nan 0.000 0.473 229 G N 2.971 111.816 108.800 0.076 0.000 2.353 229 G HA2 0.101 3.979 3.960 -0.137 0.000 0.239 229 G HA3 0.101 3.979 3.960 -0.137 0.000 0.239 229 G C -1.288 173.607 174.900 -0.008 0.000 1.295 229 G CA -0.660 44.474 45.100 0.057 0.000 0.884 229 G HN 0.077 nan 8.290 nan 0.000 0.537 230 P HA -0.073 nan 4.420 nan 0.000 0.222 230 P C 0.706 177.934 177.300 -0.121 0.000 1.147 230 P CA 0.790 63.863 63.100 -0.045 0.000 0.790 230 P CB 0.462 32.149 31.700 -0.022 0.000 0.780 231 N N -0.757 117.812 118.700 -0.218 0.000 2.214 231 N HA 0.046 4.704 4.740 -0.137 0.000 0.214 231 N C 1.501 176.615 175.510 -0.660 0.000 1.132 231 N CA -0.224 52.532 53.050 -0.490 0.000 0.856 231 N CB -0.087 37.955 38.487 -0.742 0.000 1.020 231 N HN 0.052 nan 8.380 nan 0.000 0.509 232 L N 1.644 122.634 121.223 -0.388 0.000 1.971 232 L HA -0.202 4.056 4.340 -0.137 0.000 0.215 232 L C 2.013 178.598 176.870 -0.476 0.000 1.072 232 L CA 2.028 56.630 54.840 -0.398 0.000 0.758 232 L CB -0.690 41.095 42.059 -0.457 0.000 0.889 232 L HN 0.269 nan 8.230 nan 0.000 0.433 233 H N -0.857 118.067 119.070 -0.243 0.000 2.462 233 H HA -0.072 4.401 4.556 -0.138 0.000 0.292 233 H C 2.340 177.595 175.328 -0.122 0.000 1.049 233 H CA 1.290 57.202 56.048 -0.227 0.000 1.334 233 H CB -0.083 29.516 29.762 -0.271 0.000 1.404 233 H HN 0.416 nan 8.280 nan 0.000 0.544 234 R N 0.344 120.798 120.500 -0.078 0.000 2.075 234 R HA -0.148 4.110 4.340 -0.137 0.000 0.232 234 R C 1.646 178.036 176.300 0.151 0.000 1.126 234 R CA 1.156 57.246 56.100 -0.016 0.000 0.963 234 R CB -0.076 30.152 30.300 -0.120 0.000 0.858 234 R HN 0.164 nan 8.270 nan 0.000 0.435 235 Y N 1.061 121.428 120.300 0.112 0.000 2.163 235 Y HA -0.141 4.326 4.550 -0.139 0.000 0.288 235 Y C 2.233 178.267 175.900 0.223 0.000 1.136 235 Y CA 0.793 59.034 58.100 0.234 0.000 1.147 235 Y CB -0.750 37.833 38.460 0.205 0.000 0.987 235 Y HN 0.039 nan 8.280 nan 0.000 0.509 236 L N -0.492 120.864 121.223 0.221 0.000 2.046 236 L HA -0.259 3.999 4.340 -0.137 0.000 0.208 236 L C 2.353 179.327 176.870 0.173 0.000 1.077 236 L CA 1.496 56.422 54.840 0.145 0.000 0.747 236 L CB -0.716 41.346 42.059 0.004 0.000 0.896 236 L HN 0.231 nan 8.230 nan 0.000 0.432 237 Q N -0.351 119.532 119.800 0.139 0.000 2.167 237 Q HA -0.237 4.021 4.340 -0.137 0.000 0.202 237 Q C 2.145 178.243 176.000 0.164 0.000 0.970 237 Q CA 1.409 57.282 55.803 0.117 0.000 0.855 237 Q CB -0.017 28.757 28.738 0.060 0.000 0.911 237 Q HN 0.471 nan 8.270 nan 0.000 0.438 238 E N 0.708 121.033 120.200 0.208 0.000 2.072 238 E HA -0.213 4.055 4.350 -0.137 0.000 0.191 238 E C 2.007 178.635 176.600 0.047 0.000 0.985 238 E CA 0.878 57.390 56.400 0.188 0.000 0.801 238 E CB -0.032 29.860 29.700 0.321 0.000 0.750 238 E HN 0.309 nan 8.360 nan 0.000 0.452 239 M N -0.218 119.456 119.600 0.124 0.000 2.108 239 M HA -0.230 4.168 4.480 -0.137 0.000 0.261 239 M C 2.148 178.474 176.300 0.044 0.000 1.066 239 M CA 2.114 57.362 55.300 -0.088 0.000 1.107 239 M CB -0.232 32.587 32.600 0.366 0.000 1.356 239 M HN 0.234 nan 8.290 nan 0.000 0.406 240 H N -0.208 118.941 119.070 0.132 0.000 2.357 240 H HA -0.147 4.326 4.556 -0.139 0.000 0.301 240 H C 2.115 177.478 175.328 0.058 0.000 1.082 240 H CA 2.093 58.262 56.048 0.201 0.000 1.342 240 H CB 0.055 29.899 29.762 0.137 0.000 1.389 240 H HN 0.420 nan 8.280 nan 0.000 0.511 241 E N 0.545 120.857 120.200 0.186 0.000 2.072 241 E HA -0.156 4.112 4.350 -0.137 0.000 0.191 241 E C 1.560 178.140 176.600 -0.034 0.000 0.985 241 E CA 0.998 57.446 56.400 0.079 0.000 0.801 241 E CB 0.167 29.919 29.700 0.086 0.000 0.750 241 E HN 0.444 nan 8.360 nan 0.000 0.452 242 K N -0.132 120.208 120.400 -0.099 0.000 2.243 242 K HA 0.035 4.273 4.320 -0.137 0.000 0.201 242 K C 1.996 178.586 176.600 -0.018 0.000 1.051 242 K CA 0.423 56.657 56.287 -0.088 0.000 0.970 242 K CB 0.515 32.804 32.500 -0.352 0.000 0.755 242 K HN 0.074 nan 8.250 nan 0.000 0.465 243 V N -0.617 119.190 119.914 -0.178 0.000 3.240 243 V HA 0.012 4.049 4.120 -0.137 0.000 0.218 243 V C 1.651 177.627 176.094 -0.197 0.000 1.190 243 V CA 0.284 62.463 62.300 -0.200 0.000 1.280 243 V CB -0.549 30.910 31.823 -0.607 0.000 1.244 243 V HN -0.088 nan 8.190 nan 0.000 0.512 244 F N 1.517 121.455 119.950 -0.019 0.000 2.333 244 F HA -0.135 4.313 4.527 -0.131 0.000 0.300 244 F C 2.110 177.779 175.800 -0.217 0.000 1.083 244 F CA 1.652 59.594 58.000 -0.096 0.000 1.395 244 F CB -0.504 38.331 39.000 -0.276 0.000 1.056 244 F HN 0.265 nan 8.300 nan 0.000 0.529 245 D N -0.950 119.274 120.400 -0.293 0.000 2.310 245 D HA -0.157 4.401 4.640 -0.137 0.000 0.212 245 D C 1.688 177.809 176.300 -0.298 0.000 0.965 245 D CA 1.137 54.970 54.000 -0.279 0.000 0.879 245 D CB -0.250 40.356 40.800 -0.324 0.000 0.921 245 D HN 0.311 nan 8.370 nan 0.000 0.510 246 H N -1.701 117.377 119.070 0.014 0.000 2.586 246 H HA 0.154 4.628 4.556 -0.137 0.000 0.273 246 H C -0.169 174.925 175.328 -0.389 0.000 0.997 246 H CA 0.144 56.087 56.048 -0.175 0.000 1.177 246 H CB 0.228 29.824 29.762 -0.277 0.000 1.471 246 H HN 0.180 nan 8.280 nan 0.000 0.538 247 Y N -0.572 119.812 120.300 0.141 0.000 2.698 247 Y HA 0.432 4.902 4.550 -0.134 0.000 0.332 247 Y C 0.885 176.909 175.900 0.207 0.000 1.119 247 Y CA -0.570 57.634 58.100 0.174 0.000 1.109 247 Y CB 0.897 39.471 38.460 0.191 0.000 1.308 247 Y HN 0.035 nan 8.280 nan 0.000 0.499 248 D N -0.316 120.336 120.400 0.421 0.000 2.670 248 D HA 0.626 5.184 4.640 -0.137 0.000 0.255 248 D C -0.036 176.534 176.300 0.451 0.000 1.286 248 D CA 0.149 54.376 54.000 0.379 0.000 0.830 248 D CB -0.080 40.906 40.800 0.311 0.000 1.065 248 D HN 0.703 nan 8.370 nan 0.000 0.486 249 A N -0.067 123.031 122.820 0.463 0.000 2.304 249 A HA 0.703 4.941 4.320 -0.137 0.000 0.301 249 A C 0.458 178.225 177.584 0.305 0.000 1.132 249 A CA -0.366 51.936 52.037 0.443 0.000 0.819 249 A CB 1.483 20.754 19.000 0.452 0.000 1.094 249 A HN 0.830 nan 8.150 nan 0.000 0.492 250 V N 2.446 122.491 119.914 0.218 0.000 2.607 250 V HA 0.622 4.660 4.120 -0.137 0.000 0.289 250 V C 0.415 176.397 176.094 -0.186 0.000 1.053 250 V CA 0.513 62.675 62.300 -0.230 0.000 0.996 250 V CB 1.422 32.882 31.823 -0.606 0.000 0.995 250 V HN 1.182 nan 8.190 nan 0.000 0.476 251 T N 4.257 118.611 114.554 -0.333 0.000 2.829 251 T HA 0.848 5.116 4.350 -0.137 0.000 0.280 251 T C -0.492 174.109 174.700 -0.166 0.000 0.999 251 T CA -0.191 61.788 62.100 -0.202 0.000 0.983 251 T CB 1.578 70.231 68.868 -0.358 0.000 0.968 251 T HN 1.411 nan 8.240 nan 0.000 0.446 252 A N 2.093 124.911 122.820 -0.004 0.000 2.359 252 A HA 0.871 5.109 4.320 -0.137 0.000 0.303 252 A C 0.161 177.854 177.584 0.181 0.000 1.066 252 A CA -0.769 51.255 52.037 -0.023 0.000 0.730 252 A CB 1.301 20.236 19.000 -0.108 0.000 1.211 252 A HN 1.316 nan 8.150 nan 0.000 0.439 253 G N 0.701 109.586 108.800 0.142 0.000 2.379 253 G HA2 0.518 4.396 3.960 -0.137 0.000 0.327 253 G HA3 0.518 4.396 3.960 -0.137 0.000 0.327 253 G C -0.479 174.533 174.900 0.188 0.000 1.145 253 G CA -0.346 44.861 45.100 0.178 0.000 0.905 253 G HN 0.733 nan 8.290 nan 0.000 0.466 254 E N 2.724 123.018 120.200 0.158 0.000 1.941 254 E HA 0.097 4.365 4.350 -0.137 0.000 0.275 254 E C -0.034 176.677 176.600 0.185 0.000 1.113 254 E CA -0.616 55.918 56.400 0.222 0.000 0.878 254 E CB 0.358 30.118 29.700 0.101 0.000 1.070 254 E HN 0.188 nan 8.360 nan 0.000 0.399 255 I N 6.485 127.147 120.570 0.153 0.000 2.191 255 I HA 0.116 4.204 4.170 -0.137 0.000 0.289 255 I C -0.051 176.165 176.117 0.166 0.000 1.141 255 I CA -0.314 60.939 61.300 -0.079 0.000 1.430 255 I CB -1.573 36.185 38.000 -0.403 0.000 1.497 255 I HN 0.396 nan 8.210 nan 0.000 0.636 256 F N 3.303 123.275 119.950 0.036 0.000 2.410 256 F HA 0.596 5.026 4.527 -0.161 0.000 0.348 256 F C 1.392 177.173 175.800 -0.031 0.000 1.106 256 F CA 0.796 58.766 58.000 -0.050 0.000 1.163 256 F CB 1.320 40.087 39.000 -0.388 0.000 1.129 256 F HN 0.640 nan 8.300 nan 0.000 0.516 257 G N 3.314 111.774 108.800 -0.566 0.000 2.284 257 G HA2 -0.205 3.673 3.960 -0.137 0.000 0.247 257 G HA3 -0.205 3.673 3.960 -0.137 0.000 0.247 257 G C 0.228 175.029 174.900 -0.165 0.000 1.012 257 G CA -0.063 44.838 45.100 -0.333 0.000 0.618 257 G HN 1.257 nan 8.290 nan 0.000 0.521 258 A N 1.338 124.097 122.820 -0.102 0.000 2.425 258 A HA 0.659 4.897 4.320 -0.137 0.000 0.249 258 A C -1.576 175.976 177.584 -0.053 0.000 1.084 258 A CA -0.534 51.479 52.037 -0.040 0.000 0.781 258 A CB 0.153 19.138 19.000 -0.025 0.000 1.019 258 A HN 0.221 nan 8.150 nan 0.000 0.490 259 P HA 0.076 nan 4.420 nan 0.000 0.268 259 P C 0.927 178.218 177.300 -0.014 0.000 1.205 259 P CA -0.457 62.628 63.100 -0.026 0.000 0.771 259 P CB 0.505 32.202 31.700 -0.005 0.000 0.858 260 L N 4.009 125.210 121.223 -0.036 0.000 2.081 260 L HA -0.219 4.039 4.340 -0.137 0.000 0.212 260 L C 1.849 178.715 176.870 -0.007 0.000 1.080 260 L CA 1.957 56.774 54.840 -0.037 0.000 0.754 260 L CB -1.181 40.845 42.059 -0.056 0.000 0.893 260 L HN 0.449 nan 8.230 nan 0.000 0.433 261 N N -0.780 117.920 118.700 -0.000 0.000 2.519 261 N HA -0.242 4.416 4.740 -0.137 0.000 0.186 261 N C 1.462 176.995 175.510 0.038 0.000 1.062 261 N CA 1.377 54.434 53.050 0.011 0.000 0.910 261 N CB -0.390 38.099 38.487 0.003 0.000 0.958 261 N HN 0.634 nan 8.380 nan 0.000 0.445 262 Q N -0.230 119.617 119.800 0.078 0.000 2.384 262 Q HA 0.197 4.455 4.340 -0.137 0.000 0.207 262 Q C 1.820 177.984 176.000 0.274 0.000 0.904 262 Q CA -0.093 55.800 55.803 0.150 0.000 0.933 262 Q CB 0.539 29.406 28.738 0.214 0.000 1.077 262 Q HN 0.143 nan 8.270 nan 0.000 0.522 263 V N 1.669 121.700 119.914 0.194 0.000 2.469 263 V HA -0.198 3.840 4.120 -0.137 0.000 0.251 263 V C -0.924 175.316 176.094 0.243 0.000 1.064 263 V CA 1.835 64.262 62.300 0.212 0.000 1.066 263 V CB -1.289 30.547 31.823 0.022 0.000 0.667 263 V HN 0.255 nan 8.190 nan 0.000 0.461 264 P HA -0.118 nan 4.420 nan 0.000 0.219 264 P C 1.793 179.116 177.300 0.039 0.000 1.146 264 P CA 1.214 64.362 63.100 0.080 0.000 0.808 264 P CB -0.074 31.650 31.700 0.041 0.000 0.779 265 L N -3.088 118.115 121.223 -0.034 0.000 2.191 265 L HA -0.130 4.128 4.340 -0.137 0.000 0.212 265 L C 1.905 178.591 176.870 -0.307 0.000 1.103 265 L CA 1.279 55.908 54.840 -0.351 0.000 0.769 265 L CB -0.719 40.860 42.059 -0.800 0.000 0.908 265 L HN -0.028 nan 8.230 nan 0.000 0.438 266 F N -0.277 119.669 119.950 -0.007 0.000 2.317 266 F HA 0.018 4.473 4.527 -0.120 0.000 0.293 266 F C 2.081 177.887 175.800 0.011 0.000 1.085 266 F CA 0.790 58.827 58.000 0.061 0.000 1.390 266 F CB -0.040 39.001 39.000 0.068 0.000 1.077 266 F HN -0.021 nan 8.300 nan 0.000 0.517 267 I N -3.922 116.774 120.570 0.209 0.000 4.181 267 I HA 0.187 4.275 4.170 -0.137 0.000 0.331 267 I C 0.291 176.486 176.117 0.130 0.000 1.312 267 I CA -0.199 61.186 61.300 0.142 0.000 1.146 267 I CB -0.166 37.913 38.000 0.132 0.000 1.074 267 I HN -0.205 nan 8.210 nan 0.000 0.402 268 D N 3.054 123.512 120.400 0.096 0.000 2.451 268 D HA -0.058 4.500 4.640 -0.137 0.000 0.254 268 D C 1.518 177.859 176.300 0.069 0.000 1.204 268 D CA 0.827 54.888 54.000 0.102 0.000 0.896 268 D CB 1.394 42.212 40.800 0.030 0.000 1.136 268 D HN 0.432 nan 8.370 nan 0.000 0.499 269 S N 4.452 120.236 115.700 0.140 0.000 2.419 269 S HA -0.216 4.171 4.470 -0.137 0.000 0.235 269 S C 1.670 176.266 174.600 -0.007 0.000 1.019 269 S CA 0.728 58.991 58.200 0.105 0.000 0.982 269 S CB -0.076 63.242 63.200 0.196 0.000 0.789 269 S HN 0.574 nan 8.310 nan 0.000 0.490 270 R N 0.935 121.381 120.500 -0.091 0.000 2.189 270 R HA 0.160 4.418 4.340 -0.137 0.000 0.223 270 R C 2.412 178.628 176.300 -0.140 0.000 1.092 270 R CA 0.993 56.993 56.100 -0.165 0.000 0.989 270 R CB -0.202 29.906 30.300 -0.320 0.000 0.876 270 R HN 0.453 nan 8.270 nan 0.000 0.457 271 R N 0.786 121.209 120.500 -0.127 0.000 2.275 271 R HA 0.061 4.319 4.340 -0.137 0.000 0.199 271 R C -0.003 176.194 176.300 -0.173 0.000 0.989 271 R CA 0.135 56.153 56.100 -0.135 0.000 1.016 271 R CB 0.107 30.327 30.300 -0.133 0.000 0.918 271 R HN 0.032 nan 8.270 nan 0.000 0.473 272 K N 0.878 121.139 120.400 -0.233 0.000 3.419 272 K HA -0.261 3.977 4.320 -0.137 0.000 0.272 272 K C -0.331 175.969 176.600 -0.499 0.000 0.973 272 K CA 0.717 56.683 56.287 -0.536 0.000 0.749 272 K CB -0.912 31.261 32.500 -0.545 0.000 1.403 272 K HN 0.439 nan 8.250 nan 0.000 0.456 273 E N -0.195 119.878 120.200 -0.211 0.000 3.130 273 E HA 0.324 4.592 4.350 -0.137 0.000 0.264 273 E C 0.300 176.931 176.600 0.053 0.000 1.006 273 E CA -0.522 55.861 56.400 -0.029 0.000 0.973 273 E CB 0.393 30.094 29.700 0.002 0.000 3.001 273 E HN 0.141 nan 8.360 nan 0.000 0.586 274 L N 1.488 122.734 121.223 0.038 0.000 2.334 274 L HA 0.273 4.531 4.340 -0.137 0.000 0.270 274 L C 0.493 177.352 176.870 -0.019 0.000 1.018 274 L CA -0.629 54.208 54.840 -0.005 0.000 0.811 274 L CB 1.108 43.179 42.059 0.020 0.000 1.271 274 L HN 0.226 nan 8.230 nan 0.000 0.443 275 D N 0.838 121.151 120.400 -0.144 0.000 2.162 275 D HA 0.073 4.631 4.640 -0.137 0.000 0.205 275 D C 0.284 176.490 176.300 -0.157 0.000 0.964 275 D CA 1.255 55.099 54.000 -0.260 0.000 0.847 275 D CB 0.471 40.764 40.800 -0.844 0.000 0.988 275 D HN 0.466 nan 8.370 nan 0.000 0.480 276 M N -1.345 118.145 119.600 -0.184 0.000 2.622 276 M HA 0.708 5.106 4.480 -0.137 0.000 0.276 276 M C -1.827 174.378 176.300 -0.158 0.000 1.265 276 M CA -1.118 54.136 55.300 -0.076 0.000 0.850 276 M CB 2.952 35.544 32.600 -0.013 0.000 1.720 276 M HN -0.228 nan 8.290 nan 0.000 0.465 277 A N 1.126 123.826 122.820 -0.200 0.000 2.401 277 A HA 0.876 5.114 4.320 -0.137 0.000 0.310 277 A C -1.909 175.465 177.584 -0.350 0.000 1.075 277 A CA -0.538 51.373 52.037 -0.211 0.000 0.746 277 A CB 1.167 20.086 19.000 -0.136 0.000 1.277 277 A HN 0.721 nan 8.150 nan 0.000 0.425 278 F N 1.757 121.564 119.950 -0.239 0.000 2.385 278 F HA 0.469 5.065 4.527 0.115 0.000 0.360 278 F C 1.152 176.746 175.800 -0.342 0.000 1.122 278 F CA 0.130 57.956 58.000 -0.290 0.000 1.090 278 F CB 2.043 40.808 39.000 -0.391 0.000 1.150 278 F HN 0.638 nan 8.300 nan 0.000 0.472 279 T N -1.082 113.313 114.554 -0.265 0.000 2.952 279 T HA 0.508 4.776 4.350 -0.137 0.000 0.286 279 T C -0.077 174.215 174.700 -0.679 0.000 1.024 279 T CA -0.462 61.449 62.100 -0.316 0.000 1.029 279 T CB 1.331 70.064 68.868 -0.227 0.000 1.094 279 T HN 0.330 nan 8.240 nan 0.000 0.515 280 F N -0.623 119.315 119.950 -0.020 0.000 2.729 280 F HA 0.297 4.620 4.527 -0.341 0.000 0.315 280 F C 1.242 176.989 175.800 -0.087 0.000 1.102 280 F CA -0.735 57.264 58.000 -0.001 0.000 1.204 280 F CB -0.032 39.008 39.000 0.067 0.000 1.052 280 F HN 0.511 nan 8.300 nan 0.000 0.551 281 D N 0.721 121.076 120.400 -0.075 0.000 2.133 281 D HA -0.210 4.348 4.640 -0.137 0.000 0.195 281 D C 2.192 178.453 176.300 -0.064 0.000 0.997 281 D CA 1.362 55.318 54.000 -0.073 0.000 0.840 281 D CB -0.013 40.716 40.800 -0.118 0.000 0.947 281 D HN 0.176 nan 8.370 nan 0.000 0.452 282 L N 0.113 121.205 121.223 -0.218 0.000 2.023 282 L HA -0.013 4.244 4.340 -0.137 0.000 0.205 282 L C 1.828 178.669 176.870 -0.050 0.000 1.073 282 L CA 1.230 55.883 54.840 -0.311 0.000 0.745 282 L CB -0.449 41.230 42.059 -0.634 0.000 0.900 282 L HN 0.047 nan 8.230 nan 0.000 0.435 283 I N -0.046 120.497 120.570 -0.045 0.000 2.423 283 I HA -0.180 3.908 4.170 -0.137 0.000 0.254 283 I C 1.435 177.828 176.117 0.461 0.000 1.151 283 I CA 1.213 62.688 61.300 0.292 0.000 1.421 283 I CB -0.758 37.355 38.000 0.188 0.000 1.079 283 I HN 0.384 nan 8.210 nan 0.000 0.431 284 R N -0.505 120.202 120.500 0.346 0.000 2.586 284 R HA 0.030 4.288 4.340 -0.137 0.000 0.336 284 R C 1.442 177.907 176.300 0.274 0.000 1.060 284 R CA -0.185 56.091 56.100 0.293 0.000 1.079 284 R CB -0.687 29.738 30.300 0.209 0.000 1.317 284 R HN 0.424 nan 8.270 nan 0.000 0.568 285 Y N 1.200 121.574 120.300 0.122 0.000 2.483 285 Y HA -0.089 4.378 4.550 -0.139 0.000 0.291 285 Y C 0.443 176.390 175.900 0.078 0.000 1.143 285 Y CA 0.758 58.900 58.100 0.071 0.000 1.289 285 Y CB -0.193 38.306 38.460 0.064 0.000 0.983 285 Y HN -0.055 nan 8.280 nan 0.000 0.556 286 D N -0.613 119.669 120.400 -0.197 0.000 2.623 286 D HA 0.182 4.740 4.640 -0.137 0.000 0.252 286 D C -0.234 176.000 176.300 -0.110 0.000 1.294 286 D CA -0.319 53.485 54.000 -0.326 0.000 0.824 286 D CB -0.242 40.291 40.800 -0.444 0.000 1.070 286 D HN 0.159 nan 8.370 nan 0.000 0.487 287 R N 0.874 121.351 120.500 -0.039 0.000 2.407 287 R HA 0.709 4.966 4.340 -0.137 0.000 0.303 287 R C -0.371 175.883 176.300 -0.077 0.000 0.981 287 R CA -0.482 55.592 56.100 -0.043 0.000 0.905 287 R CB 1.196 31.508 30.300 0.019 0.000 1.099 287 R HN 0.059 nan 8.270 nan 0.000 0.459 288 A N 4.067 126.816 122.820 -0.118 0.000 2.366 288 A HA 0.195 4.433 4.320 -0.137 0.000 0.249 288 A C 1.093 178.602 177.584 -0.125 0.000 1.084 288 A CA -0.344 51.602 52.037 -0.151 0.000 0.794 288 A CB 0.119 18.983 19.000 -0.227 0.000 1.034 288 A HN 0.934 nan 8.150 nan 0.000 0.491 289 L N 0.016 121.166 121.223 -0.122 0.000 2.129 289 L HA -0.223 4.035 4.340 -0.137 0.000 0.212 289 L C 1.883 178.722 176.870 -0.053 0.000 1.087 289 L CA 1.934 56.718 54.840 -0.093 0.000 0.757 289 L CB -0.592 41.412 42.059 -0.092 0.000 0.896 289 L HN 0.966 nan 8.230 nan 0.000 0.434 290 D N -0.562 119.785 120.400 -0.089 0.000 2.371 290 D HA -0.160 4.398 4.640 -0.137 0.000 0.221 290 D C 1.033 177.353 176.300 0.034 0.000 0.986 290 D CA 0.144 54.136 54.000 -0.013 0.000 0.899 290 D CB -0.095 40.568 40.800 -0.229 0.000 0.902 290 D HN 0.259 nan 8.370 nan 0.000 0.530 291 R N -1.788 118.699 120.500 -0.023 0.000 3.922 291 R HA -0.153 4.105 4.340 -0.137 0.000 0.447 291 R C 0.454 176.747 176.300 -0.011 0.000 1.035 291 R CA 1.475 57.626 56.100 0.085 0.000 1.289 291 R CB -2.401 28.107 30.300 0.345 0.000 1.906 291 R HN 0.631 nan 8.270 nan 0.000 0.540 292 W N -0.962 120.043 121.300 -0.493 0.000 2.741 292 W HA 0.330 4.904 4.660 -0.143 0.000 0.317 292 W C 0.131 176.344 176.519 -0.510 0.000 1.029 292 W CA -0.225 56.721 57.345 -0.665 0.000 1.511 292 W CB -0.119 28.558 29.460 -1.305 0.000 1.025 292 W HN -0.050 nan 8.180 nan 0.000 0.554 293 H N 1.752 120.430 119.070 -0.653 0.000 2.525 293 H HA 0.435 4.908 4.556 -0.137 0.000 0.340 293 H C 0.581 175.728 175.328 -0.301 0.000 1.168 293 H CA 0.623 56.358 56.048 -0.523 0.000 1.247 293 H CB 1.970 31.320 29.762 -0.686 0.000 1.568 293 H HN -0.176 nan 8.280 nan 0.000 0.536 294 T N -0.369 114.140 114.554 -0.075 0.000 2.940 294 T HA 0.665 4.933 4.350 -0.137 0.000 0.288 294 T C -0.247 174.392 174.700 -0.102 0.000 1.033 294 T CA -0.910 61.137 62.100 -0.088 0.000 1.033 294 T CB 0.939 69.768 68.868 -0.065 0.000 1.079 294 T HN 0.386 nan 8.240 nan 0.000 0.496 295 I N 2.017 122.514 120.570 -0.122 0.000 2.466 295 I HA 0.373 4.461 4.170 -0.137 0.000 0.289 295 I C -2.556 173.477 176.117 -0.139 0.000 1.026 295 I CA -2.868 58.352 61.300 -0.133 0.000 1.078 295 I CB 2.512 40.423 38.000 -0.148 0.000 1.249 295 I HN 0.446 nan 8.210 nan 0.000 0.429 296 P HA 0.175 nan 4.420 nan 0.000 0.267 296 P C -0.848 176.380 177.300 -0.121 0.000 1.205 296 P CA -0.115 62.932 63.100 -0.089 0.000 0.765 296 P CB 0.502 32.169 31.700 -0.056 0.000 0.828 297 R N 1.110 121.528 120.500 -0.137 0.000 2.905 297 R HA 0.731 4.989 4.340 -0.137 0.000 0.260 297 R C 0.208 176.509 176.300 0.002 0.000 1.086 297 R CA -0.557 55.463 56.100 -0.134 0.000 0.978 297 R CB 1.296 31.346 30.300 -0.417 0.000 1.215 297 R HN 0.469 nan 8.270 nan 0.000 0.480 298 T N -2.780 111.809 114.554 0.059 0.000 2.883 298 T HA 0.269 4.537 4.350 -0.137 0.000 0.284 298 T C 0.922 175.671 174.700 0.081 0.000 1.041 298 T CA -0.795 61.337 62.100 0.053 0.000 1.007 298 T CB 0.914 69.785 68.868 0.004 0.000 1.220 298 T HN 0.325 nan 8.240 nan 0.000 0.552 299 L N 1.194 122.376 121.223 -0.067 0.000 2.191 299 L HA 0.188 4.446 4.340 -0.137 0.000 0.212 299 L C 2.663 179.451 176.870 -0.136 0.000 1.103 299 L CA 2.373 57.057 54.840 -0.259 0.000 0.769 299 L CB -1.421 40.352 42.059 -0.477 0.000 0.908 299 L HN 0.898 nan 8.230 nan 0.000 0.438 300 A N -0.604 122.179 122.820 -0.063 0.000 1.908 300 A HA -0.225 4.013 4.320 -0.137 0.000 0.218 300 A C 2.014 179.600 177.584 0.003 0.000 1.181 300 A CA 1.968 53.983 52.037 -0.036 0.000 0.627 300 A CB -0.783 18.206 19.000 -0.018 0.000 0.818 300 A HN 0.576 nan 8.150 nan 0.000 0.445 301 D N -1.238 119.208 120.400 0.077 0.000 2.117 301 D HA -0.121 4.437 4.640 -0.137 0.000 0.198 301 D C 1.688 178.088 176.300 0.167 0.000 0.982 301 D CA 1.295 55.382 54.000 0.144 0.000 0.828 301 D CB -0.402 40.528 40.800 0.217 0.000 0.967 301 D HN 0.493 nan 8.370 nan 0.000 0.464 302 F N 2.923 122.860 119.950 -0.023 0.000 2.046 302 F HA -0.216 4.228 4.527 -0.138 0.000 0.297 302 F C 2.556 178.093 175.800 -0.440 0.000 1.123 302 F CA 1.845 59.616 58.000 -0.382 0.000 1.199 302 F CB -0.092 38.618 39.000 -0.484 0.000 0.972 302 F HN -0.158 nan 8.300 nan 0.000 0.474 303 R N 0.261 120.625 120.500 -0.227 0.000 2.115 303 R HA -0.156 4.102 4.340 -0.137 0.000 0.230 303 R C 1.950 178.130 176.300 -0.199 0.000 1.111 303 R CA 1.740 57.615 56.100 -0.375 0.000 0.976 303 R CB -1.118 28.954 30.300 -0.379 0.000 0.870 303 R HN 0.422 nan 8.270 nan 0.000 0.445 304 Q N 0.554 120.280 119.800 -0.124 0.000 2.167 304 Q HA -0.052 4.205 4.340 -0.137 0.000 0.202 304 Q C 1.732 177.665 176.000 -0.111 0.000 0.970 304 Q CA 2.032 57.790 55.803 -0.075 0.000 0.855 304 Q CB 0.117 28.833 28.738 -0.037 0.000 0.911 304 Q HN 0.416 nan 8.270 nan 0.000 0.438 305 T N 0.853 115.305 114.554 -0.170 0.000 2.812 305 T HA -0.045 4.222 4.350 -0.137 0.000 0.264 305 T C 1.805 176.345 174.700 -0.268 0.000 1.042 305 T CA 0.717 62.699 62.100 -0.197 0.000 1.140 305 T CB -0.076 68.662 68.868 -0.218 0.000 0.870 305 T HN 0.196 nan 8.240 nan 0.000 0.445 306 I N 1.466 121.810 120.570 -0.376 0.000 2.226 306 I HA -0.195 3.893 4.170 -0.137 0.000 0.245 306 I C 2.236 178.195 176.117 -0.263 0.000 1.100 306 I CA 1.205 62.281 61.300 -0.373 0.000 1.374 306 I CB -0.348 37.383 38.000 -0.448 0.000 1.057 306 I HN 0.167 nan 8.210 nan 0.000 0.413 307 D N 1.045 121.365 120.400 -0.134 0.000 2.117 307 D HA -0.173 4.385 4.640 -0.137 0.000 0.197 307 D C 2.156 178.424 176.300 -0.052 0.000 0.987 307 D CA 1.280 55.278 54.000 -0.004 0.000 0.829 307 D CB -0.200 40.637 40.800 0.061 0.000 0.961 307 D HN 0.331 nan 8.370 nan 0.000 0.460 308 K N 0.333 120.684 120.400 -0.082 0.000 2.057 308 K HA -0.050 4.188 4.320 -0.137 0.000 0.206 308 K C 2.201 178.740 176.600 -0.102 0.000 1.050 308 K CA 0.523 56.764 56.287 -0.077 0.000 0.935 308 K CB -0.012 32.441 32.500 -0.077 0.000 0.715 308 K HN -0.014 nan 8.250 nan 0.000 0.439 309 V N 1.583 121.405 119.914 -0.152 0.000 2.358 309 V HA -0.234 3.804 4.120 -0.137 0.000 0.246 309 V C 1.957 177.941 176.094 -0.183 0.000 1.047 309 V CA 2.092 64.287 62.300 -0.175 0.000 1.035 309 V CB -0.435 31.250 31.823 -0.230 0.000 0.658 309 V HN 0.366 nan 8.190 nan 0.000 0.452 310 D N 0.448 120.717 120.400 -0.218 0.000 2.117 310 D HA -0.144 4.414 4.640 -0.137 0.000 0.197 310 D C 2.108 178.338 176.300 -0.117 0.000 0.987 310 D CA 1.457 55.318 54.000 -0.232 0.000 0.829 310 D CB -0.141 40.464 40.800 -0.325 0.000 0.961 310 D HN 0.353 nan 8.370 nan 0.000 0.460 311 A N -0.061 122.720 122.820 -0.066 0.000 1.940 311 A HA -0.127 4.111 4.320 -0.137 0.000 0.219 311 A C 2.189 179.758 177.584 -0.026 0.000 1.176 311 A CA 1.037 53.059 52.037 -0.025 0.000 0.631 311 A CB -0.755 18.238 19.000 -0.012 0.000 0.814 311 A HN 0.361 nan 8.150 nan 0.000 0.446 312 I N -0.111 120.433 120.570 -0.044 0.000 2.454 312 I HA -0.174 3.914 4.170 -0.137 0.000 0.254 312 I C 2.579 178.689 176.117 -0.010 0.000 1.156 312 I CA 0.914 62.198 61.300 -0.027 0.000 1.433 312 I CB -0.311 37.664 38.000 -0.042 0.000 1.082 312 I HN 0.313 nan 8.210 nan 0.000 0.432 313 A N -0.050 122.751 122.820 -0.032 0.000 2.067 313 A HA 0.236 4.474 4.320 -0.137 0.000 0.219 313 A C 1.847 179.463 177.584 0.054 0.000 1.158 313 A CA 0.954 52.992 52.037 0.002 0.000 0.661 313 A CB -1.283 17.680 19.000 -0.062 0.000 0.801 313 A HN 0.539 nan 8.150 nan 0.000 0.452 314 G N -1.674 107.146 108.800 0.033 0.000 2.582 314 G HA2 -0.185 3.693 3.960 -0.137 0.000 0.300 314 G HA3 -0.185 3.693 3.960 -0.137 0.000 0.300 314 G C 0.815 175.728 174.900 0.020 0.000 1.300 314 G CA 1.439 46.563 45.100 0.040 0.000 0.959 314 G HN 1.307 nan 8.290 nan 0.000 0.548 315 E N -2.160 118.009 120.200 -0.052 0.000 2.340 315 E HA 0.329 4.597 4.350 -0.137 0.000 0.194 315 E C 1.970 178.381 176.600 -0.316 0.000 0.996 315 E CA 1.573 57.830 56.400 -0.238 0.000 0.869 315 E CB -0.077 29.345 29.700 -0.463 0.000 0.835 315 E HN 0.754 nan 8.360 nan 0.000 0.493 316 Y N -0.672 119.680 120.300 0.086 0.000 2.467 316 Y HA 0.454 4.921 4.550 -0.139 0.000 0.250 316 Y C 1.572 177.555 175.900 0.138 0.000 1.155 316 Y CA -0.275 57.881 58.100 0.093 0.000 1.249 316 Y CB 1.223 39.718 38.460 0.059 0.000 1.146 316 Y HN 0.328 nan 8.280 nan 0.000 0.524 317 G N -0.715 108.248 108.800 0.272 0.000 2.552 317 G HA2 0.400 4.277 3.960 -0.137 0.000 0.318 317 G HA3 0.400 4.277 3.960 -0.137 0.000 0.318 317 G C -1.715 173.421 174.900 0.393 0.000 1.240 317 G CA -0.496 44.765 45.100 0.268 0.000 1.002 317 G HN 0.207 nan 8.290 nan 0.000 0.493 318 W N 0.367 121.718 121.300 0.086 0.000 3.372 318 W HA 0.372 4.950 4.660 -0.137 0.000 0.315 318 W C -1.592 174.936 176.519 0.016 0.000 1.223 318 W CA -0.666 56.731 57.345 0.087 0.000 1.202 318 W CB 2.081 31.682 29.460 0.235 0.000 1.367 318 W HN 0.412 nan 8.180 nan 0.000 0.531 319 N N 1.900 120.194 118.700 -0.678 0.000 2.404 319 N HA 0.402 5.060 4.740 -0.137 0.000 0.297 319 N C -0.115 175.086 175.510 -0.515 0.000 1.163 319 N CA -0.057 52.694 53.050 -0.498 0.000 0.864 319 N CB 2.209 40.431 38.487 -0.442 0.000 1.247 319 N HN 0.317 nan 8.380 nan 0.000 0.510 320 T N -2.166 112.165 114.554 -0.372 0.000 2.944 320 T HA 0.672 4.940 4.350 -0.137 0.000 0.284 320 T C -0.622 174.048 174.700 -0.050 0.000 1.010 320 T CA -0.551 61.400 62.100 -0.247 0.000 1.025 320 T CB 0.987 69.359 68.868 -0.826 0.000 1.079 320 T HN 0.318 nan 8.240 nan 0.000 0.516 321 F N 2.440 122.419 119.950 0.048 0.000 2.561 321 F HA 0.685 5.152 4.527 -0.101 0.000 0.313 321 F C -1.873 174.106 175.800 0.299 0.000 1.126 321 F CA -1.650 56.356 58.000 0.011 0.000 0.918 321 F CB 1.665 40.614 39.000 -0.084 0.000 1.199 321 F HN 0.810 nan 8.300 nan 0.000 0.444 322 F N 4.524 124.091 119.950 -0.638 0.000 2.654 322 F HA 0.569 5.344 4.527 0.414 0.000 0.308 322 F C -1.432 174.159 175.800 -0.348 0.000 1.108 322 F CA -1.149 56.747 58.000 -0.172 0.000 0.957 322 F CB 1.210 40.285 39.000 0.125 0.000 1.309 322 F HN 0.345 nan 8.300 nan 0.000 0.446 323 L N 1.536 122.803 121.223 0.074 0.000 2.766 323 L HA 0.599 4.857 4.340 -0.137 0.000 0.242 323 L C 0.526 177.672 176.870 0.460 0.000 1.136 323 L CA 0.280 55.193 54.840 0.123 0.000 0.933 323 L CB 0.728 42.918 42.059 0.219 0.000 1.241 323 L HN 0.989 nan 8.230 nan 0.000 0.522 324 G N 0.007 109.115 108.800 0.512 0.000 2.673 324 G HA2 0.478 4.355 3.960 -0.137 0.000 0.292 324 G HA3 0.478 4.355 3.960 -0.137 0.000 0.292 324 G C -1.770 173.304 174.900 0.290 0.000 1.450 324 G CA -0.326 45.020 45.100 0.410 0.000 0.837 324 G HN 0.083 nan 8.290 nan 0.000 0.505 325 N N -2.066 116.541 118.700 -0.155 0.000 3.449 325 N HA 0.240 4.898 4.740 -0.137 0.000 0.312 325 N C 0.719 175.562 175.510 -1.112 0.000 1.582 325 N CA -0.379 52.348 53.050 -0.538 0.000 0.850 325 N CB 0.251 38.694 38.487 -0.074 0.000 1.822 325 N HN 0.580 nan 8.380 nan 0.000 0.577 326 H N -1.936 116.622 119.070 -0.854 0.000 2.556 326 H HA 0.226 4.627 4.556 -0.259 0.000 0.268 326 H C -0.775 174.344 175.328 -0.348 0.000 0.996 326 H CA 0.655 56.311 56.048 -0.654 0.000 1.157 326 H CB -0.214 29.307 29.762 -0.403 0.000 1.355 326 H HN 0.494 nan 8.280 nan 0.000 0.597 327 D N 0.271 120.221 120.400 -0.751 0.000 2.440 327 D HA 0.165 4.723 4.640 -0.137 0.000 0.216 327 D C -0.176 176.003 176.300 -0.203 0.000 1.150 327 D CA -0.058 53.664 54.000 -0.463 0.000 0.832 327 D CB 0.528 41.013 40.800 -0.525 0.000 0.992 327 D HN 0.305 nan 8.370 nan 0.000 0.502 328 N N 0.771 119.368 118.700 -0.171 0.000 2.525 328 N HA 0.285 4.942 4.740 -0.137 0.000 0.270 328 N C -2.742 172.744 175.510 -0.040 0.000 1.321 328 N CA -1.178 51.842 53.050 -0.051 0.000 0.797 328 N CB 3.099 41.627 38.487 0.068 0.000 1.529 328 N HN -0.194 nan 8.380 nan 0.000 0.491 329 P HA 0.052 nan 4.420 nan 0.000 0.271 329 P C -0.287 177.063 177.300 0.083 0.000 1.233 329 P CA -0.165 62.942 63.100 0.013 0.000 0.789 329 P CB 0.806 32.462 31.700 -0.072 0.000 0.951 330 R N 0.948 121.525 120.500 0.128 0.000 2.570 330 R HA 0.099 4.357 4.340 -0.137 0.000 0.277 330 R C 1.706 178.146 176.300 0.234 0.000 1.039 330 R CA 0.304 56.515 56.100 0.184 0.000 1.065 330 R CB -0.207 30.189 30.300 0.160 0.000 0.964 330 R HN 0.566 nan 8.270 nan 0.000 0.428 331 A N 3.631 126.638 122.820 0.312 0.000 1.884 331 A HA -0.191 4.047 4.320 -0.137 0.000 0.219 331 A C 2.073 179.856 177.584 0.331 0.000 1.197 331 A CA 2.079 54.367 52.037 0.418 0.000 0.637 331 A CB -0.556 18.714 19.000 0.451 0.000 0.827 331 A HN 0.538 nan 8.150 nan 0.000 0.450 332 V N -0.395 119.652 119.914 0.221 0.000 2.626 332 V HA -0.153 3.884 4.120 -0.137 0.000 0.252 332 V C 2.523 178.676 176.094 0.099 0.000 1.067 332 V CA 2.611 64.982 62.300 0.118 0.000 1.081 332 V CB -0.326 31.530 31.823 0.055 0.000 0.686 332 V HN 0.566 nan 8.190 nan 0.000 0.468 333 S N -1.630 114.145 115.700 0.125 0.000 2.395 333 S HA -0.132 4.256 4.470 -0.137 0.000 0.225 333 S C 1.757 176.443 174.600 0.144 0.000 1.027 333 S CA 1.310 59.576 58.200 0.110 0.000 0.965 333 S CB -0.364 62.896 63.200 0.100 0.000 0.812 333 S HN 0.878 nan 8.310 nan 0.000 0.482 334 H N -0.942 118.123 119.070 -0.008 0.000 2.355 334 H HA 0.066 4.534 4.556 -0.148 0.000 0.303 334 H C 1.085 176.296 175.328 -0.195 0.000 1.061 334 H CA 1.223 57.165 56.048 -0.177 0.000 1.368 334 H CB 0.091 29.625 29.762 -0.380 0.000 1.412 334 H HN 0.395 nan 8.280 nan 0.000 0.523 335 F N -0.094 119.941 119.950 0.142 0.000 2.717 335 F HA 0.272 4.704 4.527 -0.157 0.000 0.297 335 F C 1.623 177.523 175.800 0.166 0.000 1.113 335 F CA 0.389 58.450 58.000 0.101 0.000 1.319 335 F CB 0.399 39.450 39.000 0.085 0.000 1.097 335 F HN 0.122 nan 8.300 nan 0.000 0.595 336 G N -1.189 107.742 108.800 0.218 0.000 2.849 336 G HA2 0.253 4.131 3.960 -0.137 0.000 0.174 336 G HA3 0.253 4.131 3.960 -0.137 0.000 0.174 336 G C -1.351 173.531 174.900 -0.029 0.000 1.370 336 G CA -0.137 44.914 45.100 -0.081 0.000 1.040 336 G HN -0.031 nan 8.290 nan 0.000 0.582 337 D N -0.011 120.240 120.400 -0.248 0.000 2.473 337 D HA 0.203 4.761 4.640 -0.137 0.000 0.253 337 D C -0.403 175.882 176.300 -0.024 0.000 1.233 337 D CA -0.455 53.530 54.000 -0.026 0.000 0.908 337 D CB 1.567 42.388 40.800 0.034 0.000 1.170 337 D HN 0.282 nan 8.370 nan 0.000 0.558 338 D N 2.460 122.878 120.400 0.031 0.000 2.328 338 D HA -0.007 4.551 4.640 -0.137 0.000 0.226 338 D C 0.403 176.724 176.300 0.035 0.000 1.066 338 D CA -0.179 53.833 54.000 0.019 0.000 0.861 338 D CB -0.027 40.787 40.800 0.023 0.000 0.912 338 D HN 0.151 nan 8.370 nan 0.000 0.521 339 R N 0.768 121.322 120.500 0.091 0.000 2.679 339 R HA 0.099 4.356 4.340 -0.137 0.000 0.268 339 R C -1.446 174.865 176.300 0.018 0.000 1.044 339 R CA -0.999 55.150 56.100 0.082 0.000 1.105 339 R CB 0.196 30.603 30.300 0.179 0.000 0.989 339 R HN -0.005 nan 8.270 nan 0.000 0.447 340 P HA -0.274 nan 4.420 nan 0.000 0.216 340 P C 0.951 178.160 177.300 -0.151 0.000 1.154 340 P CA 1.380 64.430 63.100 -0.084 0.000 0.865 340 P CB 0.118 31.765 31.700 -0.088 0.000 0.789 341 Q N -1.990 117.652 119.800 -0.262 0.000 2.435 341 Q HA -0.111 4.147 4.340 -0.137 0.000 0.207 341 Q C 1.073 176.694 176.000 -0.632 0.000 0.956 341 Q CA 1.225 56.721 55.803 -0.511 0.000 0.917 341 Q CB -0.847 27.448 28.738 -0.737 0.000 0.997 341 Q HN 0.448 nan 8.270 nan 0.000 0.497 342 W N 0.238 121.498 121.300 -0.067 0.000 2.725 342 W HA 0.384 4.961 4.660 -0.138 0.000 0.336 342 W C 2.192 178.551 176.519 -0.266 0.000 1.012 342 W CA -0.742 56.517 57.345 -0.143 0.000 1.566 342 W CB 0.599 29.993 29.460 -0.111 0.000 1.068 342 W HN 0.007 nan 8.180 nan 0.000 0.546 343 R N 1.753 122.251 120.500 -0.003 0.000 2.094 343 R HA -0.206 4.052 4.340 -0.137 0.000 0.239 343 R C 1.459 177.701 176.300 -0.096 0.000 1.137 343 R CA 2.406 58.466 56.100 -0.067 0.000 0.943 343 R CB -0.166 30.109 30.300 -0.041 0.000 0.850 343 R HN 0.231 nan 8.270 nan 0.000 0.433 344 E N -0.261 119.899 120.200 -0.067 0.000 2.072 344 E HA -0.153 4.115 4.350 -0.137 0.000 0.191 344 E C 2.007 178.546 176.600 -0.101 0.000 0.985 344 E CA 1.108 57.474 56.400 -0.057 0.000 0.801 344 E CB -0.138 29.540 29.700 -0.037 0.000 0.750 344 E HN 0.482 nan 8.360 nan 0.000 0.452 345 A N 1.469 124.235 122.820 -0.090 0.000 1.877 345 A HA -0.228 4.010 4.320 -0.137 0.000 0.216 345 A C 2.362 179.802 177.584 -0.240 0.000 1.186 345 A CA 2.144 54.131 52.037 -0.084 0.000 0.620 345 A CB -0.743 18.332 19.000 0.125 0.000 0.822 345 A HN 0.340 nan 8.150 nan 0.000 0.443 346 S N -0.103 115.257 115.700 -0.567 0.000 2.406 346 S HA 0.140 4.528 4.470 -0.137 0.000 0.228 346 S C 2.055 176.365 174.600 -0.483 0.000 1.020 346 S CA 1.177 58.740 58.200 -1.063 0.000 0.965 346 S CB -0.556 61.460 63.200 -1.973 0.000 0.798 346 S HN 0.877 nan 8.310 nan 0.000 0.488 347 A N 2.243 124.913 122.820 -0.251 0.000 1.930 347 A HA 0.001 4.239 4.320 -0.137 0.000 0.217 347 A C 2.248 179.848 177.584 0.026 0.000 1.175 347 A CA 1.410 53.428 52.037 -0.031 0.000 0.627 347 A CB -0.503 18.530 19.000 0.055 0.000 0.815 347 A HN 0.598 nan 8.150 nan 0.000 0.443 348 K N -0.298 120.046 120.400 -0.093 0.000 2.103 348 K HA 0.041 4.279 4.320 -0.137 0.000 0.204 348 K C 2.301 178.848 176.600 -0.090 0.000 1.052 348 K CA 0.923 57.095 56.287 -0.191 0.000 0.945 348 K CB -0.275 31.805 32.500 -0.701 0.000 0.722 348 K HN 0.420 nan 8.250 nan 0.000 0.443 349 A N 1.600 124.365 122.820 -0.093 0.000 1.902 349 A HA -0.132 4.106 4.320 -0.137 0.000 0.217 349 A C 2.113 179.722 177.584 0.042 0.000 1.181 349 A CA 1.259 53.298 52.037 0.004 0.000 0.623 349 A CB -0.655 18.399 19.000 0.091 0.000 0.818 349 A HN 0.148 nan 8.150 nan 0.000 0.443 350 L N -0.868 120.369 121.223 0.023 0.000 2.093 350 L HA -0.173 4.085 4.340 -0.137 0.000 0.208 350 L C 3.081 180.048 176.870 0.162 0.000 1.085 350 L CA 0.903 55.821 54.840 0.130 0.000 0.755 350 L CB -0.601 41.554 42.059 0.161 0.000 0.904 350 L HN 0.450 nan 8.230 nan 0.000 0.435 351 A N -0.188 122.665 122.820 0.057 0.000 1.902 351 A HA -0.209 4.029 4.320 -0.137 0.000 0.217 351 A C 2.375 179.916 177.584 -0.072 0.000 1.181 351 A CA 2.382 54.292 52.037 -0.212 0.000 0.623 351 A CB -0.913 17.651 19.000 -0.727 0.000 0.818 351 A HN 0.365 nan 8.150 nan 0.000 0.443 352 T N -0.354 114.246 114.554 0.077 0.000 2.720 352 T HA -0.127 4.140 4.350 -0.137 0.000 0.268 352 T C 1.885 176.637 174.700 0.087 0.000 1.037 352 T CA 1.591 63.734 62.100 0.072 0.000 1.144 352 T CB -0.437 68.518 68.868 0.144 0.000 0.864 352 T HN 0.160 nan 8.240 nan 0.000 0.444 353 V N 1.550 121.574 119.914 0.183 0.000 2.261 353 V HA -0.206 3.832 4.120 -0.137 0.000 0.246 353 V C 2.799 178.949 176.094 0.094 0.000 1.047 353 V CA 2.178 64.637 62.300 0.264 0.000 1.015 353 V CB -1.194 30.907 31.823 0.464 0.000 0.642 353 V HN 0.536 nan 8.190 nan 0.000 0.446 354 T N 0.495 115.163 114.554 0.191 0.000 2.684 354 T HA -0.161 4.107 4.350 -0.137 0.000 0.267 354 T C 1.652 176.416 174.700 0.107 0.000 1.036 354 T CA 1.543 63.800 62.100 0.262 0.000 1.148 354 T CB -0.325 68.791 68.868 0.412 0.000 0.863 354 T HN 0.311 nan 8.240 nan 0.000 0.436 355 L N 1.515 122.770 121.223 0.054 0.000 2.599 355 L HA 0.114 4.372 4.340 -0.137 0.000 0.230 355 L C 1.845 178.697 176.870 -0.031 0.000 1.141 355 L CA 0.701 55.545 54.840 0.007 0.000 0.877 355 L CB -0.353 41.668 42.059 -0.063 0.000 1.009 355 L HN 0.402 nan 8.230 nan 0.000 0.447 356 T N -5.600 108.940 114.554 -0.024 0.000 3.170 356 T HA 0.202 4.470 4.350 -0.137 0.000 0.288 356 T C 0.634 175.354 174.700 0.034 0.000 0.992 356 T CA -0.503 61.609 62.100 0.020 0.000 0.909 356 T CB 0.328 69.225 68.868 0.048 0.000 1.133 356 T HN -0.078 nan 8.240 nan 0.000 0.530 357 Q N 1.925 121.602 119.800 -0.204 0.000 2.260 357 Q HA 0.364 4.622 4.340 -0.137 0.000 0.242 357 Q C -0.092 175.731 176.000 -0.296 0.000 0.932 357 Q CA -0.411 55.108 55.803 -0.473 0.000 0.891 357 Q CB 1.676 29.718 28.738 -1.160 0.000 1.222 357 Q HN 0.444 nan 8.270 nan 0.000 0.453 358 R N 0.108 120.383 120.500 -0.376 0.000 2.316 358 R HA 0.431 4.689 4.340 -0.137 0.000 0.314 358 R C -0.053 175.943 176.300 -0.507 0.000 1.069 358 R CA 0.790 56.712 56.100 -0.296 0.000 0.959 358 R CB -0.131 30.004 30.300 -0.275 0.000 0.987 358 R HN 0.806 nan 8.270 nan 0.000 0.446 359 G N 1.606 110.095 108.800 -0.518 0.000 2.347 359 G HA2 -0.116 3.762 3.960 -0.137 0.000 0.341 359 G HA3 -0.116 3.762 3.960 -0.137 0.000 0.341 359 G C -1.241 173.699 174.900 0.067 0.000 1.287 359 G CA -0.910 43.720 45.100 -0.784 0.000 0.984 359 G HN 0.453 nan 8.290 nan 0.000 0.526 360 T N 3.757 118.461 114.554 0.250 0.000 2.727 360 T HA 0.602 4.870 4.350 -0.137 0.000 0.298 360 T C -2.209 172.744 174.700 0.422 0.000 0.942 360 T CA -0.608 61.765 62.100 0.454 0.000 0.997 360 T CB 1.647 70.842 68.868 0.545 0.000 0.917 360 T HN 0.524 nan 8.240 nan 0.000 0.487 361 P HA 0.373 nan 4.420 nan 0.000 0.279 361 P C -1.093 176.504 177.300 0.495 0.000 1.239 361 P CA -0.540 62.851 63.100 0.484 0.000 0.789 361 P CB 0.605 32.527 31.700 0.371 0.000 0.933 362 F N 2.240 122.454 119.950 0.441 0.000 2.493 362 F HA 0.448 4.945 4.527 -0.049 0.000 0.329 362 F C 0.576 176.662 175.800 0.476 0.000 1.126 362 F CA -0.706 57.592 58.000 0.496 0.000 0.937 362 F CB 1.339 40.648 39.000 0.515 0.000 1.146 362 F HN 0.103 nan 8.300 nan 0.000 0.442 363 I N 4.535 125.406 120.570 0.502 0.000 2.321 363 I HA 0.198 4.286 4.170 -0.137 0.000 0.291 363 I C -0.580 175.623 176.117 0.144 0.000 0.998 363 I CA -0.756 60.761 61.300 0.361 0.000 1.227 363 I CB 1.021 39.210 38.000 0.314 0.000 1.368 363 I HN 0.384 nan 8.210 nan 0.000 0.466 364 F N 6.564 126.557 119.950 0.072 0.000 2.412 364 F HA 0.219 4.691 4.527 -0.091 0.000 0.348 364 F C 0.659 176.338 175.800 -0.201 0.000 1.102 364 F CA -0.765 57.213 58.000 -0.036 0.000 1.196 364 F CB 0.777 39.847 39.000 0.117 0.000 1.144 364 F HN 0.502 nan 8.300 nan 0.000 0.541 365 Q N 4.379 123.484 119.800 -1.158 0.000 2.308 365 Q HA 0.306 4.563 4.340 -0.137 0.000 0.313 365 Q C 0.782 176.657 176.000 -0.208 0.000 1.075 365 Q CA 0.626 56.080 55.803 -0.581 0.000 0.995 365 Q CB 0.008 28.610 28.738 -0.225 0.000 1.107 365 Q HN 1.158 nan 8.270 nan 0.000 0.380 366 G N 3.074 111.967 108.800 0.154 0.000 2.254 366 G HA2 -0.261 3.617 3.960 -0.137 0.000 0.225 366 G HA3 -0.261 3.617 3.960 -0.137 0.000 0.225 366 G C 0.422 175.287 174.900 -0.059 0.000 1.003 366 G CA 0.161 45.178 45.100 -0.138 0.000 0.622 366 G HN 0.676 nan 8.290 nan 0.000 0.507 367 D N 1.375 121.782 120.400 0.012 0.000 2.219 367 D HA -0.016 4.542 4.640 -0.137 0.000 0.205 367 D C 2.418 178.614 176.300 -0.174 0.000 0.970 367 D CA 1.290 55.315 54.000 0.042 0.000 0.851 367 D CB -0.130 40.784 40.800 0.191 0.000 0.943 367 D HN 0.744 nan 8.370 nan 0.000 0.488 368 E N 0.798 120.786 120.200 -0.353 0.000 2.478 368 E HA -0.119 4.149 4.350 -0.137 0.000 0.198 368 E C 1.677 178.260 176.600 -0.028 0.000 1.046 368 E CA 0.381 56.392 56.400 -0.649 0.000 0.870 368 E CB -0.291 29.229 29.700 -0.301 0.000 0.818 368 E HN 0.345 nan 8.360 nan 0.000 0.527 369 L N -0.437 120.799 121.223 0.021 0.000 2.590 369 L HA 0.300 4.558 4.340 -0.137 0.000 0.227 369 L C 1.241 178.135 176.870 0.040 0.000 1.099 369 L CA 0.311 55.182 54.840 0.052 0.000 0.872 369 L CB 0.189 42.181 42.059 -0.111 0.000 1.088 369 L HN 0.305 nan 8.230 nan 0.000 0.479 370 G N 0.945 109.774 108.800 0.048 0.000 2.171 370 G HA2 -0.270 3.608 3.960 -0.137 0.000 0.238 370 G HA3 -0.270 3.608 3.960 -0.137 0.000 0.238 370 G C 0.216 175.124 174.900 0.013 0.000 1.039 370 G CA -0.215 44.923 45.100 0.063 0.000 0.759 370 G HN 0.163 nan 8.290 nan 0.000 0.501 371 M N 1.047 120.635 119.600 -0.021 0.000 2.252 371 M HA 0.373 4.771 4.480 -0.137 0.000 0.333 371 M C 1.396 177.708 176.300 0.020 0.000 1.111 371 M CA 1.427 56.702 55.300 -0.041 0.000 1.140 371 M CB 0.446 32.988 32.600 -0.097 0.000 1.538 371 M HN 0.579 nan 8.290 nan 0.000 0.448 372 T N -0.775 113.784 114.554 0.009 0.000 2.841 372 T HA 0.464 4.732 4.350 -0.137 0.000 0.276 372 T C 0.023 174.749 174.700 0.043 0.000 1.003 372 T CA -1.212 60.907 62.100 0.031 0.000 0.995 372 T CB 0.841 69.710 68.868 0.001 0.000 1.260 372 T HN 0.529 nan 8.240 nan 0.000 0.581 373 N N 0.127 118.860 118.700 0.056 0.000 2.415 373 N HA 0.217 4.875 4.740 -0.137 0.000 0.248 373 N C -1.051 174.462 175.510 0.005 0.000 1.271 373 N CA -0.220 52.878 53.050 0.081 0.000 0.913 373 N CB -0.104 38.448 38.487 0.107 0.000 1.129 373 N HN 0.705 nan 8.380 nan 0.000 0.444 374 Y N 1.747 121.927 120.300 -0.200 0.000 2.352 374 Y HA 0.366 4.834 4.550 -0.138 0.000 0.326 374 Y C -1.931 173.658 175.900 -0.517 0.000 1.166 374 Y CA -2.054 55.762 58.100 -0.473 0.000 1.182 374 Y CB 1.320 39.261 38.460 -0.865 0.000 1.216 374 Y HN 0.442 nan 8.280 nan 0.000 0.474 375 P HA 0.108 nan 4.420 nan 0.000 0.238 375 P C -1.190 175.801 177.300 -0.515 0.000 1.794 375 P CA 0.120 62.838 63.100 -0.636 0.000 1.088 375 P CB -0.828 30.537 31.700 -0.559 0.000 1.923 376 F N 2.319 122.243 119.950 -0.042 0.000 2.529 376 F HA 0.096 4.538 4.527 -0.142 0.000 0.365 376 F C 1.830 177.626 175.800 -0.008 0.000 1.102 376 F CA 0.460 58.449 58.000 -0.018 0.000 1.271 376 F CB 0.606 39.452 39.000 -0.256 0.000 1.120 376 F HN 0.051 nan 8.300 nan 0.000 0.579 377 K N 0.313 120.821 120.400 0.180 0.000 2.399 377 K HA 0.137 4.375 4.320 -0.137 0.000 0.196 377 K C 0.485 177.170 176.600 0.142 0.000 1.117 377 K CA 0.601 56.961 56.287 0.122 0.000 0.965 377 K CB 0.368 32.906 32.500 0.062 0.000 0.983 377 K HN 0.751 nan 8.250 nan 0.000 0.531 378 T N -3.026 111.624 114.554 0.160 0.000 2.864 378 T HA 0.437 4.705 4.350 -0.137 0.000 0.299 378 T C 1.040 175.880 174.700 0.233 0.000 1.166 378 T CA -0.775 61.420 62.100 0.158 0.000 1.007 378 T CB 1.237 70.164 68.868 0.099 0.000 1.219 378 T HN -0.121 nan 8.240 nan 0.000 0.506 379 L N 0.296 121.650 121.223 0.219 0.000 2.275 379 L HA -0.064 4.193 4.340 -0.137 0.000 0.215 379 L C 2.432 179.449 176.870 0.245 0.000 1.119 379 L CA 1.021 56.028 54.840 0.278 0.000 0.790 379 L CB -0.430 41.679 42.059 0.084 0.000 0.919 379 L HN 0.672 nan 8.230 nan 0.000 0.443 380 Q N -0.518 119.354 119.800 0.119 0.000 2.436 380 Q HA -0.125 4.133 4.340 -0.137 0.000 0.209 380 Q C 1.377 177.413 176.000 0.059 0.000 0.965 380 Q CA 0.778 56.619 55.803 0.063 0.000 0.910 380 Q CB -0.149 28.604 28.738 0.025 0.000 0.980 380 Q HN 0.327 nan 8.270 nan 0.000 0.491 381 D N -0.900 119.531 120.400 0.053 0.000 2.363 381 D HA -0.026 4.532 4.640 -0.137 0.000 0.220 381 D C -0.527 175.683 176.300 -0.150 0.000 0.994 381 D CA 0.374 54.355 54.000 -0.032 0.000 0.890 381 D CB 0.127 40.959 40.800 0.054 0.000 0.906 381 D HN 0.159 nan 8.370 nan 0.000 0.530 382 F N 0.086 120.018 119.950 -0.029 0.000 2.404 382 F HA 0.173 4.615 4.527 -0.142 0.000 0.339 382 F C 1.516 177.274 175.800 -0.069 0.000 1.105 382 F CA -0.844 57.076 58.000 -0.134 0.000 1.087 382 F CB 1.580 40.415 39.000 -0.274 0.000 1.143 382 F HN -0.292 nan 8.300 nan 0.000 0.491 383 D N 0.225 120.712 120.400 0.145 0.000 2.338 383 D HA -0.086 4.472 4.640 -0.137 0.000 0.208 383 D C 0.199 176.573 176.300 0.124 0.000 0.997 383 D CA 0.139 54.230 54.000 0.151 0.000 0.880 383 D CB 0.069 41.030 40.800 0.269 0.000 0.980 383 D HN 0.420 nan 8.370 nan 0.000 0.509 384 D N 0.693 121.159 120.400 0.110 0.000 2.531 384 D HA -0.113 4.445 4.640 -0.137 0.000 0.239 384 D C 1.404 177.609 176.300 -0.158 0.000 1.144 384 D CA 0.134 54.129 54.000 -0.008 0.000 0.869 384 D CB 0.420 41.207 40.800 -0.020 0.000 1.160 384 D HN 0.311 nan 8.370 nan 0.000 0.484 385 I N 3.138 123.551 120.570 -0.261 0.000 2.335 385 I HA -0.221 3.867 4.170 -0.137 0.000 0.251 385 I C 1.870 177.650 176.117 -0.562 0.000 1.129 385 I CA 1.226 62.296 61.300 -0.384 0.000 1.402 385 I CB 0.067 37.783 38.000 -0.473 0.000 1.069 385 I HN 0.575 nan 8.210 nan 0.000 0.424 386 E N 0.058 119.833 120.200 -0.708 0.000 2.110 386 E HA -0.190 4.078 4.350 -0.137 0.000 0.193 386 E C 2.148 178.294 176.600 -0.757 0.000 0.988 386 E CA 1.471 57.452 56.400 -0.700 0.000 0.804 386 E CB 0.128 29.535 29.700 -0.489 0.000 0.745 386 E HN 0.444 nan 8.360 nan 0.000 0.458 387 V N 1.335 120.960 119.914 -0.483 0.000 2.427 387 V HA -0.222 3.816 4.120 -0.137 0.000 0.248 387 V C 2.167 178.127 176.094 -0.224 0.000 1.051 387 V CA 1.778 63.864 62.300 -0.356 0.000 1.048 387 V CB -0.363 31.203 31.823 -0.428 0.000 0.666 387 V HN 0.220 nan 8.190 nan 0.000 0.456 388 K N 0.383 120.662 120.400 -0.201 0.000 2.147 388 K HA -0.094 4.144 4.320 -0.137 0.000 0.205 388 K C 2.248 178.836 176.600 -0.021 0.000 1.049 388 K CA 1.385 57.618 56.287 -0.090 0.000 0.936 388 K CB -0.547 31.890 32.500 -0.105 0.000 0.722 388 K HN 0.558 nan 8.250 nan 0.000 0.446 389 G N 0.919 109.636 108.800 -0.138 0.000 2.402 389 G HA2 -0.206 3.672 3.960 -0.137 0.000 0.216 389 G HA3 -0.206 3.672 3.960 -0.137 0.000 0.216 389 G C 1.184 176.109 174.900 0.042 0.000 1.162 389 G CA 0.439 45.504 45.100 -0.058 0.000 0.777 389 G HN 0.103 nan 8.290 nan 0.000 0.539 390 F N -0.020 119.946 119.950 0.028 0.000 2.186 390 F HA 0.143 4.585 4.527 -0.143 0.000 0.299 390 F C 2.182 177.957 175.800 -0.042 0.000 1.090 390 F CA -0.181 57.800 58.000 -0.031 0.000 1.307 390 F CB -1.002 37.716 39.000 -0.469 0.000 1.019 390 F HN 0.159 nan 8.300 nan 0.000 0.489 391 F N 1.044 120.999 119.950 0.007 0.000 2.102 391 F HA -0.255 4.189 4.527 -0.139 0.000 0.298 391 F C 2.698 178.500 175.800 0.004 0.000 1.105 391 F CA 2.081 60.059 58.000 -0.037 0.000 1.239 391 F CB -0.589 38.370 39.000 -0.068 0.000 0.991 391 F HN 0.037 nan 8.300 nan 0.000 0.474 392 Q N -0.061 119.850 119.800 0.185 0.000 2.050 392 Q HA -0.225 4.033 4.340 -0.137 0.000 0.202 392 Q C 1.567 177.550 176.000 -0.028 0.000 0.980 392 Q CA 2.096 57.956 55.803 0.094 0.000 0.840 392 Q CB -0.242 28.557 28.738 0.101 0.000 0.898 392 Q HN 0.342 nan 8.270 nan 0.000 0.424 393 D N -1.139 119.245 120.400 -0.027 0.000 2.234 393 D HA -0.073 4.485 4.640 -0.137 0.000 0.205 393 D C 0.901 176.907 176.300 -0.489 0.000 0.962 393 D CA 1.028 54.884 54.000 -0.240 0.000 0.855 393 D CB 0.140 40.782 40.800 -0.262 0.000 0.951 393 D HN 0.416 nan 8.370 nan 0.000 0.500 394 Y N -0.990 119.279 120.300 -0.052 0.000 2.589 394 Y HA 0.129 4.596 4.550 -0.137 0.000 0.271 394 Y C 2.123 177.911 175.900 -0.186 0.000 1.107 394 Y CA -0.028 58.037 58.100 -0.059 0.000 1.273 394 Y CB 0.326 38.784 38.460 -0.003 0.000 1.266 394 Y HN -0.221 nan 8.280 nan 0.000 0.504 395 V N 0.010 119.753 119.914 -0.286 0.000 2.426 395 V HA -0.114 3.924 4.120 -0.137 0.000 0.242 395 V C 1.705 177.553 176.094 -0.410 0.000 1.036 395 V CA 1.563 63.563 62.300 -0.500 0.000 1.044 395 V CB -0.287 30.821 31.823 -1.191 0.000 0.688 395 V HN 0.298 nan 8.190 nan 0.000 0.462 396 E N 0.893 120.846 120.200 -0.411 0.000 2.268 396 E HA -0.156 4.111 4.350 -0.137 0.000 0.195 396 E C 2.049 178.586 176.600 -0.104 0.000 0.995 396 E CA 1.684 57.978 56.400 -0.177 0.000 0.836 396 E CB -0.178 29.486 29.700 -0.061 0.000 0.763 396 E HN 0.781 nan 8.360 nan 0.000 0.491 397 T N -3.049 111.436 114.554 -0.116 0.000 3.129 397 T HA 0.234 4.502 4.350 -0.137 0.000 0.251 397 T C 1.543 176.212 174.700 -0.052 0.000 1.117 397 T CA 0.372 62.425 62.100 -0.079 0.000 1.034 397 T CB 0.538 69.343 68.868 -0.106 0.000 0.968 397 T HN 0.247 nan 8.240 nan 0.000 0.526 398 G N 1.854 110.621 108.800 -0.055 0.000 2.159 398 G HA2 -0.316 3.562 3.960 -0.137 0.000 0.256 398 G HA3 -0.316 3.562 3.960 -0.137 0.000 0.256 398 G C 0.831 175.742 174.900 0.017 0.000 0.977 398 G CA 0.492 45.578 45.100 -0.023 0.000 0.652 398 G HN 0.557 nan 8.290 nan 0.000 0.531 399 K N -0.056 120.373 120.400 0.048 0.000 2.217 399 K HA 0.422 4.659 4.320 -0.137 0.000 0.202 399 K C 1.209 177.917 176.600 0.180 0.000 1.051 399 K CA 1.244 57.612 56.287 0.134 0.000 0.952 399 K CB 0.129 32.771 32.500 0.237 0.000 0.736 399 K HN 0.897 nan 8.250 nan 0.000 0.453 400 A N 0.650 123.562 122.820 0.153 0.000 2.606 400 A HA 0.406 4.644 4.320 -0.137 0.000 0.293 400 A C -0.471 177.138 177.584 0.041 0.000 1.082 400 A CA -0.857 51.274 52.037 0.157 0.000 0.685 400 A CB 1.160 20.346 19.000 0.309 0.000 1.284 400 A HN 0.118 nan 8.150 nan 0.000 0.408 401 T N -1.253 113.329 114.554 0.047 0.000 2.874 401 T HA 0.580 4.848 4.350 -0.137 0.000 0.281 401 T C 1.315 176.011 174.700 -0.007 0.000 0.994 401 T CA 0.192 62.300 62.100 0.012 0.000 1.015 401 T CB 1.347 70.239 68.868 0.041 0.000 1.028 401 T HN 1.704 nan 8.240 nan 0.000 0.523 402 A N 0.515 123.346 122.820 0.018 0.000 1.933 402 A HA 0.124 4.362 4.320 -0.137 0.000 0.218 402 A C 2.573 180.201 177.584 0.075 0.000 1.175 402 A CA 1.920 54.008 52.037 0.086 0.000 0.628 402 A CB -1.751 17.383 19.000 0.223 0.000 0.814 402 A HN 1.146 nan 8.150 nan 0.000 0.444 403 E N 0.328 120.571 120.200 0.072 0.000 2.077 403 E HA -0.232 4.036 4.350 -0.137 0.000 0.193 403 E C 1.757 178.401 176.600 0.074 0.000 0.989 403 E CA 1.514 57.960 56.400 0.075 0.000 0.800 403 E CB -0.776 28.966 29.700 0.070 0.000 0.746 403 E HN 0.848 nan 8.360 nan 0.000 0.452 404 E N -0.547 119.700 120.200 0.078 0.000 2.110 404 E HA -0.088 4.180 4.350 -0.137 0.000 0.193 404 E C 2.197 178.869 176.600 0.119 0.000 0.988 404 E CA 1.034 57.509 56.400 0.125 0.000 0.804 404 E CB -0.121 29.685 29.700 0.176 0.000 0.745 404 E HN 0.399 nan 8.360 nan 0.000 0.458 405 L N 1.046 122.250 121.223 -0.033 0.000 2.017 405 L HA -0.158 4.099 4.340 -0.137 0.000 0.208 405 L C 2.197 178.980 176.870 -0.145 0.000 1.073 405 L CA 1.360 56.024 54.840 -0.294 0.000 0.745 405 L CB -0.581 41.238 42.059 -0.401 0.000 0.894 405 L HN 0.142 nan 8.230 nan 0.000 0.432 406 L N -0.842 120.365 121.223 -0.026 0.000 1.989 406 L HA -0.214 4.043 4.340 -0.137 0.000 0.211 406 L C 2.359 179.292 176.870 0.104 0.000 1.071 406 L CA 2.602 57.479 54.840 0.062 0.000 0.749 406 L CB -1.272 40.870 42.059 0.139 0.000 0.890 406 L HN 0.360 nan 8.230 nan 0.000 0.431 407 T N 0.296 114.909 114.554 0.099 0.000 2.699 407 T HA -0.181 4.087 4.350 -0.137 0.000 0.268 407 T C 1.733 176.490 174.700 0.095 0.000 1.036 407 T CA 1.890 64.053 62.100 0.104 0.000 1.147 407 T CB -0.347 68.577 68.868 0.093 0.000 0.862 407 T HN 0.463 nan 8.240 nan 0.000 0.446 408 N N 0.214 118.962 118.700 0.081 0.000 2.305 408 N HA 0.033 4.691 4.740 -0.137 0.000 0.179 408 N C 1.960 177.491 175.510 0.034 0.000 1.019 408 N CA 0.535 53.614 53.050 0.049 0.000 0.869 408 N CB -0.378 38.106 38.487 -0.005 0.000 1.000 408 N HN 0.145 nan 8.380 nan 0.000 0.431 409 V N 2.012 121.916 119.914 -0.016 0.000 2.626 409 V HA -0.075 3.963 4.120 -0.137 0.000 0.252 409 V C 2.240 178.339 176.094 0.007 0.000 1.067 409 V CA 1.442 63.678 62.300 -0.107 0.000 1.081 409 V CB -0.624 30.975 31.823 -0.373 0.000 0.686 409 V HN 0.236 nan 8.190 nan 0.000 0.468 410 A N -0.355 122.566 122.820 0.169 0.000 2.024 410 A HA -0.133 4.105 4.320 -0.137 0.000 0.220 410 A C 2.038 179.810 177.584 0.313 0.000 1.164 410 A CA 1.930 54.209 52.037 0.404 0.000 0.643 410 A CB -0.393 18.857 19.000 0.415 0.000 0.806 410 A HN 0.596 nan 8.150 nan 0.000 0.451 411 L N -0.985 120.338 121.223 0.166 0.000 2.375 411 L HA -0.003 4.254 4.340 -0.137 0.000 0.215 411 L C 2.346 179.245 176.870 0.049 0.000 1.108 411 L CA 1.453 56.356 54.840 0.106 0.000 0.830 411 L CB -0.220 41.872 42.059 0.054 0.000 0.959 411 L HN 0.578 nan 8.230 nan 0.000 0.457 412 T N -5.575 109.003 114.554 0.039 0.000 2.975 412 T HA 0.086 4.354 4.350 -0.137 0.000 0.257 412 T C 0.916 175.643 174.700 0.046 0.000 1.003 412 T CA -0.146 61.951 62.100 -0.005 0.000 0.932 412 T CB 0.207 69.062 68.868 -0.021 0.000 1.087 412 T HN 0.041 nan 8.240 nan 0.000 0.512 413 S N 1.104 116.855 115.700 0.085 0.000 2.558 413 S HA 0.127 4.515 4.470 -0.137 0.000 0.288 413 S C 1.524 176.185 174.600 0.101 0.000 1.318 413 S CA -0.506 57.744 58.200 0.083 0.000 1.056 413 S CB 0.511 63.759 63.200 0.079 0.000 0.853 413 S HN 0.471 nan 8.310 nan 0.000 0.505 414 R N 2.242 122.776 120.500 0.055 0.000 2.152 414 R HA -0.069 4.189 4.340 -0.137 0.000 0.232 414 R C 1.085 177.428 176.300 0.072 0.000 1.117 414 R CA 1.390 57.495 56.100 0.009 0.000 0.981 414 R CB -0.303 29.976 30.300 -0.035 0.000 0.870 414 R HN 0.636 nan 8.270 nan 0.000 0.451 415 D N 0.552 121.048 120.400 0.159 0.000 2.263 415 D HA -0.112 4.446 4.640 -0.137 0.000 0.208 415 D C 1.332 177.810 176.300 0.298 0.000 0.971 415 D CA 0.739 54.876 54.000 0.228 0.000 0.867 415 D CB -0.255 40.702 40.800 0.261 0.000 0.929 415 D HN 0.184 nan 8.370 nan 0.000 0.492 416 N N 0.417 119.327 118.700 0.351 0.000 2.289 416 N HA -0.107 4.551 4.740 -0.137 0.000 0.184 416 N C 1.428 177.038 175.510 0.166 0.000 1.016 416 N CA 0.887 54.120 53.050 0.306 0.000 0.872 416 N CB 0.117 38.773 38.487 0.282 0.000 0.973 416 N HN 0.130 nan 8.380 nan 0.000 0.433 417 A N 0.252 123.142 122.820 0.116 0.000 2.308 417 A HA 0.148 4.386 4.320 -0.137 0.000 0.217 417 A C 1.704 179.420 177.584 0.221 0.000 1.216 417 A CA 0.025 52.149 52.037 0.145 0.000 0.864 417 A CB 0.194 19.100 19.000 -0.155 0.000 0.902 417 A HN 0.141 nan 8.150 nan 0.000 0.499 418 R N 0.436 121.007 120.500 0.117 0.000 2.393 418 R HA 0.087 4.345 4.340 -0.137 0.000 0.244 418 R C 0.275 176.627 176.300 0.088 0.000 0.920 418 R CA 0.551 56.749 56.100 0.164 0.000 1.076 418 R CB 0.117 30.573 30.300 0.259 0.000 1.119 418 R HN 0.519 nan 8.270 nan 0.000 0.524 419 T N -0.106 114.412 114.554 -0.059 0.000 2.926 419 T HA 0.202 4.469 4.350 -0.137 0.000 0.307 419 T C -2.385 172.187 174.700 -0.213 0.000 1.059 419 T CA -1.745 60.206 62.100 -0.249 0.000 1.122 419 T CB 1.005 69.722 68.868 -0.251 0.000 0.972 419 T HN -0.192 nan 8.240 nan 0.000 0.545 420 P HA 0.070 nan 4.420 nan 0.000 0.263 420 P C -0.319 176.803 177.300 -0.297 0.000 1.175 420 P CA -0.273 62.471 63.100 -0.592 0.000 0.761 420 P CB 0.053 31.147 31.700 -1.009 0.000 0.794 421 F N 3.359 123.115 119.950 -0.323 0.000 2.607 421 F HA -0.025 4.414 4.527 -0.145 0.000 0.374 421 F C 0.749 176.259 175.800 -0.484 0.000 1.104 421 F CA 0.443 58.210 58.000 -0.389 0.000 1.296 421 F CB 0.314 39.004 39.000 -0.517 0.000 1.085 421 F HN 0.303 nan 8.300 nan 0.000 0.584 422 Q N 6.186 125.490 119.800 -0.826 0.000 2.503 422 Q HA 0.061 4.318 4.340 -0.137 0.000 0.227 422 Q C -0.039 175.745 176.000 -0.361 0.000 1.109 422 Q CA -0.161 55.388 55.803 -0.424 0.000 0.922 422 Q CB 0.419 28.974 28.738 -0.304 0.000 1.249 422 Q HN 0.906 nan 8.270 nan 0.000 0.530 423 W N 1.887 123.263 121.300 0.126 0.000 2.409 423 W HA -0.138 4.441 4.660 -0.135 0.000 0.299 423 W C 0.638 177.173 176.519 0.026 0.000 1.203 423 W CA 0.891 58.295 57.345 0.100 0.000 1.298 423 W CB 0.454 29.922 29.460 0.014 0.000 1.127 423 W HN 0.628 nan 8.180 nan 0.000 0.528 424 D N -2.752 117.799 120.400 0.252 0.000 3.103 424 D HA 0.015 4.573 4.640 -0.137 0.000 0.337 424 D C -0.567 175.865 176.300 0.220 0.000 1.356 424 D CA -0.295 53.813 54.000 0.180 0.000 0.951 424 D CB -0.125 40.763 40.800 0.148 0.000 1.438 424 D HN -0.120 nan 8.370 nan 0.000 0.562 425 D N -0.952 119.568 120.400 0.200 0.000 2.427 425 D HA 0.192 4.749 4.640 -0.137 0.000 0.224 425 D C 0.240 176.713 176.300 0.290 0.000 1.157 425 D CA -0.297 53.885 54.000 0.302 0.000 0.828 425 D CB -0.301 40.578 40.800 0.133 0.000 0.974 425 D HN 0.425 nan 8.370 nan 0.000 0.498 426 S N -0.408 115.400 115.700 0.180 0.000 2.632 426 S HA 0.580 4.968 4.470 -0.137 0.000 0.267 426 S C 0.807 175.455 174.600 0.080 0.000 1.193 426 S CA -0.586 57.681 58.200 0.112 0.000 1.003 426 S CB 0.405 63.641 63.200 0.059 0.000 1.073 426 S HN 0.348 nan 8.310 nan 0.000 0.553 427 A N 0.578 123.419 122.820 0.035 0.000 2.567 427 A HA 0.241 4.478 4.320 -0.137 0.000 0.240 427 A C 0.628 178.154 177.584 -0.097 0.000 1.053 427 A CA 0.321 52.353 52.037 -0.008 0.000 0.755 427 A CB -1.674 17.327 19.000 0.002 0.000 0.978 427 A HN 1.013 nan 8.150 nan 0.000 0.507 428 N N 0.565 119.130 118.700 -0.225 0.000 2.716 428 N HA -0.151 4.507 4.740 -0.137 0.000 0.250 428 N C 0.533 175.853 175.510 -0.317 0.000 1.033 428 N CA 1.166 54.039 53.050 -0.295 0.000 0.727 428 N CB -1.228 37.232 38.487 -0.045 0.000 0.950 428 N HN 2.028 nan 8.380 nan 0.000 0.541 429 A N -1.541 120.903 122.820 -0.625 0.000 2.798 429 A HA -0.073 4.165 4.320 -0.137 0.000 0.282 429 A C 1.816 179.449 177.584 0.081 0.000 1.464 429 A CA 1.774 53.643 52.037 -0.280 0.000 0.844 429 A CB -1.977 16.854 19.000 -0.282 0.000 1.006 429 A HN 1.979 nan 8.150 nan 0.000 0.577 430 G N -3.159 105.688 108.800 0.079 0.000 2.168 430 G HA2 -0.332 3.546 3.960 -0.137 0.000 0.263 430 G HA3 -0.332 3.546 3.960 -0.137 0.000 0.263 430 G C 0.661 175.696 174.900 0.225 0.000 0.977 430 G CA 1.229 46.410 45.100 0.136 0.000 0.659 430 G HN 1.963 nan 8.290 nan 0.000 0.533 431 F N 1.037 121.080 119.950 0.155 0.000 2.187 431 F HA 0.410 4.857 4.527 -0.134 0.000 0.295 431 F C 1.190 177.033 175.800 0.072 0.000 1.091 431 F CA 2.101 60.227 58.000 0.209 0.000 1.308 431 F CB 0.333 39.432 39.000 0.164 0.000 1.030 431 F HN 0.322 nan 8.300 nan 0.000 0.487 432 T N -1.576 112.887 114.554 -0.152 0.000 2.843 432 T HA 0.325 4.593 4.350 -0.137 0.000 0.302 432 T C 0.498 175.140 174.700 -0.097 0.000 1.232 432 T CA 0.036 61.973 62.100 -0.272 0.000 1.009 432 T CB 1.375 70.079 68.868 -0.274 0.000 1.254 432 T HN 0.123 nan 8.240 nan 0.000 0.504 433 T N -0.485 114.009 114.554 -0.099 0.000 3.069 433 T HA 0.432 4.699 4.350 -0.137 0.000 0.252 433 T C 1.060 175.741 174.700 -0.032 0.000 1.053 433 T CA 0.457 62.523 62.100 -0.056 0.000 0.964 433 T CB 0.133 68.965 68.868 -0.061 0.000 1.005 433 T HN 0.693 nan 8.240 nan 0.000 0.532 434 G N 0.774 109.557 108.800 -0.029 0.000 2.940 434 G HA2 0.522 4.400 3.960 -0.137 0.000 0.164 434 G HA3 0.522 4.400 3.960 -0.137 0.000 0.164 434 G C -1.088 173.831 174.900 0.032 0.000 1.326 434 G CA -1.032 44.069 45.100 0.001 0.000 1.020 434 G HN 0.404 nan 8.290 nan 0.000 0.586 435 K N 1.790 122.222 120.400 0.053 0.000 2.263 435 K HA 0.365 4.603 4.320 -0.137 0.000 0.272 435 K C -2.273 174.403 176.600 0.128 0.000 1.033 435 K CA -1.792 54.536 56.287 0.068 0.000 0.884 435 K CB 1.503 34.034 32.500 0.052 0.000 1.107 435 K HN 0.160 nan 8.250 nan 0.000 0.460 436 P HA -0.102 nan 4.420 nan 0.000 0.267 436 P C 0.754 178.151 177.300 0.161 0.000 1.200 436 P CA -0.204 63.048 63.100 0.254 0.000 0.772 436 P CB 0.314 32.107 31.700 0.156 0.000 0.855 437 W N 3.754 125.145 121.300 0.151 0.000 2.392 437 W HA 0.032 4.603 4.660 -0.147 0.000 0.279 437 W C -0.812 175.728 176.519 0.035 0.000 1.225 437 W CA 0.323 57.721 57.345 0.088 0.000 1.233 437 W CB -0.803 28.724 29.460 0.113 0.000 1.122 437 W HN 0.128 nan 8.180 nan 0.000 0.561 438 L N 1.821 122.452 121.223 -0.987 0.000 2.436 438 L HA 0.428 4.686 4.340 -0.137 0.000 0.268 438 L C -0.089 176.383 176.870 -0.662 0.000 0.974 438 L CA -1.511 52.713 54.840 -1.026 0.000 0.826 438 L CB 1.791 42.804 42.059 -1.743 0.000 1.291 438 L HN -0.227 nan 8.230 nan 0.000 0.406 439 K N 2.746 122.835 120.400 -0.518 0.000 2.489 439 K HA 0.224 4.462 4.320 -0.137 0.000 0.278 439 K C -0.579 175.799 176.600 -0.369 0.000 1.000 439 K CA -0.218 55.848 56.287 -0.368 0.000 1.012 439 K CB 0.546 32.883 32.500 -0.272 0.000 0.903 439 K HN 0.424 nan 8.250 nan 0.000 0.485 440 V N 3.343 123.145 119.914 -0.186 0.000 2.686 440 V HA -0.044 3.994 4.120 -0.137 0.000 0.295 440 V C 0.730 176.875 176.094 0.086 0.000 1.055 440 V CA -0.603 61.619 62.300 -0.131 0.000 1.050 440 V CB 0.969 32.679 31.823 -0.187 0.000 0.984 440 V HN 0.745 nan 8.190 nan 0.000 0.482 441 N N 5.226 123.998 118.700 0.120 0.000 2.483 441 N HA 0.107 4.765 4.740 -0.137 0.000 0.264 441 N C -1.770 173.835 175.510 0.157 0.000 1.197 441 N CA -1.426 51.722 53.050 0.163 0.000 0.927 441 N CB 1.697 40.225 38.487 0.069 0.000 1.065 441 N HN 0.299 nan 8.380 nan 0.000 0.461 442 P HA -0.101 nan 4.420 nan 0.000 0.223 442 P C 0.409 177.667 177.300 -0.070 0.000 1.144 442 P CA 0.966 64.099 63.100 0.055 0.000 0.783 442 P CB 0.065 31.726 31.700 -0.065 0.000 0.771 443 N N -0.528 118.131 118.700 -0.068 0.000 2.515 443 N HA -0.177 4.481 4.740 -0.137 0.000 0.191 443 N C 1.296 176.742 175.510 -0.108 0.000 1.182 443 N CA 0.239 53.219 53.050 -0.117 0.000 0.879 443 N CB -1.678 36.751 38.487 -0.097 0.000 0.984 443 N HN 0.333 nan 8.380 nan 0.000 0.453 444 Y N -0.079 120.172 120.300 -0.081 0.000 2.403 444 Y HA -0.081 4.386 4.550 -0.138 0.000 0.291 444 Y C 2.071 177.938 175.900 -0.057 0.000 1.143 444 Y CA 1.129 59.181 58.100 -0.080 0.000 1.257 444 Y CB -1.298 37.122 38.460 -0.066 0.000 0.984 444 Y HN 0.136 nan 8.280 nan 0.000 0.550 445 T N -1.087 113.024 114.554 -0.739 0.000 2.881 445 T HA -0.212 4.055 4.350 -0.137 0.000 0.270 445 T C 1.249 175.817 174.700 -0.220 0.000 1.068 445 T CA 1.524 63.309 62.100 -0.525 0.000 1.131 445 T CB -0.364 68.204 68.868 -0.500 0.000 0.871 445 T HN 0.805 nan 8.240 nan 0.000 0.479 446 E N 0.393 120.491 120.200 -0.169 0.000 2.453 446 E HA 0.238 4.506 4.350 -0.137 0.000 0.211 446 E C 0.418 176.981 176.600 -0.063 0.000 0.897 446 E CA -0.179 56.163 56.400 -0.097 0.000 1.063 446 E CB 0.283 29.927 29.700 -0.093 0.000 1.080 446 E HN 0.485 nan 8.360 nan 0.000 0.512 447 I N 3.356 123.888 120.570 -0.064 0.000 2.347 447 I HA 0.264 4.351 4.170 -0.137 0.000 0.283 447 I C -1.005 175.076 176.117 -0.060 0.000 1.058 447 I CA -0.701 60.566 61.300 -0.055 0.000 1.202 447 I CB 0.315 38.274 38.000 -0.069 0.000 1.386 447 I HN 0.111 nan 8.210 nan 0.000 0.475 448 N N 3.850 122.522 118.700 -0.047 0.000 2.598 448 N HA 0.489 5.147 4.740 -0.137 0.000 0.263 448 N C 0.109 175.601 175.510 -0.030 0.000 1.254 448 N CA -0.662 52.355 53.050 -0.055 0.000 0.863 448 N CB 1.412 39.926 38.487 0.044 0.000 1.586 448 N HN 0.246 nan 8.380 nan 0.000 0.491 449 A N 1.077 123.877 122.820 -0.034 0.000 1.883 449 A HA 0.014 4.252 4.320 -0.137 0.000 0.217 449 A C 2.160 179.759 177.584 0.025 0.000 1.186 449 A CA 2.295 54.345 52.037 0.022 0.000 0.624 449 A CB -1.515 17.523 19.000 0.063 0.000 0.822 449 A HN 0.962 nan 8.150 nan 0.000 0.444 450 A N -0.388 122.473 122.820 0.068 0.000 1.908 450 A HA -0.207 4.031 4.320 -0.137 0.000 0.218 450 A C 2.254 179.856 177.584 0.030 0.000 1.181 450 A CA 1.933 54.001 52.037 0.052 0.000 0.627 450 A CB -0.487 18.556 19.000 0.071 0.000 0.818 450 A HN 0.577 nan 8.150 nan 0.000 0.445 451 R N -0.259 120.260 120.500 0.031 0.000 2.115 451 R HA -0.104 4.154 4.340 -0.137 0.000 0.230 451 R C 1.817 178.138 176.300 0.035 0.000 1.111 451 R CA 1.644 57.761 56.100 0.028 0.000 0.976 451 R CB -0.157 30.155 30.300 0.020 0.000 0.870 451 R HN 0.685 nan 8.270 nan 0.000 0.445 452 E N -0.076 120.144 120.200 0.034 0.000 2.190 452 E HA -0.047 4.221 4.350 -0.137 0.000 0.191 452 E C 1.974 178.609 176.600 0.058 0.000 0.978 452 E CA 0.586 57.034 56.400 0.079 0.000 0.839 452 E CB 0.105 29.891 29.700 0.144 0.000 0.787 452 E HN 0.369 nan 8.360 nan 0.000 0.473 453 I N 1.172 121.673 120.570 -0.115 0.000 2.264 453 I HA -0.179 3.909 4.170 -0.137 0.000 0.248 453 I C 2.248 178.394 176.117 0.048 0.000 1.111 453 I CA 1.348 62.525 61.300 -0.205 0.000 1.382 453 I CB -0.246 37.609 38.000 -0.241 0.000 1.060 453 I HN 0.118 nan 8.210 nan 0.000 0.418 454 G N -0.471 108.360 108.800 0.052 0.000 3.088 454 G HA2 -0.080 3.798 3.960 -0.137 0.000 0.212 454 G HA3 -0.080 3.798 3.960 -0.137 0.000 0.212 454 G C -0.067 174.887 174.900 0.090 0.000 1.173 454 G CA -0.052 45.093 45.100 0.074 0.000 0.779 454 G HN 0.253 nan 8.290 nan 0.000 0.540 455 D N -0.223 120.245 120.400 0.113 0.000 2.414 455 D HA 0.375 4.933 4.640 -0.137 0.000 0.232 455 D C -1.661 174.728 176.300 0.149 0.000 1.070 455 D CA -2.435 51.632 54.000 0.112 0.000 0.839 455 D CB 2.191 43.048 40.800 0.095 0.000 1.079 455 D HN -0.124 nan 8.370 nan 0.000 0.521 456 P HA -0.084 nan 4.420 nan 0.000 0.221 456 P C 0.354 177.740 177.300 0.144 0.000 1.145 456 P CA 1.093 64.273 63.100 0.134 0.000 0.795 456 P CB 0.249 32.010 31.700 0.101 0.000 0.775 457 K N -0.663 119.811 120.400 0.123 0.000 2.387 457 K HA 0.132 4.370 4.320 -0.137 0.000 0.198 457 K C 0.823 177.494 176.600 0.118 0.000 1.022 457 K CA -0.040 56.312 56.287 0.109 0.000 1.128 457 K CB 0.148 32.689 32.500 0.068 0.000 0.853 457 K HN 0.209 nan 8.250 nan 0.000 0.523 458 S N -0.618 115.180 115.700 0.163 0.000 2.624 458 S HA 0.077 4.465 4.470 -0.137 0.000 0.263 458 S C 1.539 176.283 174.600 0.240 0.000 1.287 458 S CA -0.854 57.456 58.200 0.184 0.000 0.990 458 S CB 1.317 64.653 63.200 0.226 0.000 0.950 458 S HN -0.124 nan 8.310 nan 0.000 0.561 459 V N 1.076 121.133 119.914 0.238 0.000 2.343 459 V HA -0.143 3.895 4.120 -0.137 0.000 0.247 459 V C 2.047 178.412 176.094 0.452 0.000 1.051 459 V CA 2.212 64.701 62.300 0.316 0.000 1.036 459 V CB -1.493 30.490 31.823 0.267 0.000 0.654 459 V HN 0.932 nan 8.190 nan 0.000 0.451 460 Y N 1.510 121.976 120.300 0.277 0.000 2.128 460 Y HA -0.284 4.183 4.550 -0.139 0.000 0.284 460 Y C 2.710 178.779 175.900 0.281 0.000 1.154 460 Y CA 2.119 60.383 58.100 0.273 0.000 1.149 460 Y CB -0.410 38.186 38.460 0.226 0.000 0.976 460 Y HN 0.207 nan 8.280 nan 0.000 0.505 461 S N 0.152 116.025 115.700 0.288 0.000 2.399 461 S HA -0.175 4.213 4.470 -0.137 0.000 0.231 461 S C 1.700 176.361 174.600 0.101 0.000 1.022 461 S CA 1.288 59.578 58.200 0.149 0.000 0.983 461 S CB -0.744 62.611 63.200 0.258 0.000 0.803 461 S HN 0.572 nan 8.310 nan 0.000 0.480 462 F N 0.995 120.978 119.950 0.055 0.000 2.163 462 F HA -0.024 4.419 4.527 -0.140 0.000 0.297 462 F C 1.930 177.710 175.800 -0.033 0.000 1.094 462 F CA 0.944 58.951 58.000 0.010 0.000 1.290 462 F CB -0.512 38.500 39.000 0.020 0.000 1.017 462 F HN 0.133 nan 8.300 nan 0.000 0.483 463 Y N 0.336 120.638 120.300 0.003 0.000 2.128 463 Y HA -0.263 4.202 4.550 -0.141 0.000 0.284 463 Y C 2.844 178.610 175.900 -0.223 0.000 1.154 463 Y CA 2.282 60.331 58.100 -0.086 0.000 1.149 463 Y CB -0.636 37.820 38.460 -0.008 0.000 0.976 463 Y HN -0.036 nan 8.280 nan 0.000 0.505 464 R N 0.351 120.754 120.500 -0.161 0.000 2.091 464 R HA -0.205 4.053 4.340 -0.137 0.000 0.238 464 R C 1.843 178.038 176.300 -0.175 0.000 1.136 464 R CA 1.958 57.918 56.100 -0.233 0.000 0.959 464 R CB -0.228 29.844 30.300 -0.381 0.000 0.856 464 R HN 0.321 nan 8.270 nan 0.000 0.437 465 N N 0.477 119.055 118.700 -0.202 0.000 2.244 465 N HA -0.127 4.531 4.740 -0.137 0.000 0.183 465 N C 1.810 177.144 175.510 -0.294 0.000 1.016 465 N CA 1.009 53.930 53.050 -0.217 0.000 0.866 465 N CB -0.135 38.220 38.487 -0.220 0.000 0.980 465 N HN 0.277 nan 8.380 nan 0.000 0.430 466 L N 0.666 121.639 121.223 -0.417 0.000 2.056 466 L HA -0.033 4.225 4.340 -0.137 0.000 0.207 466 L C 2.102 178.807 176.870 -0.275 0.000 1.078 466 L CA 0.747 55.342 54.840 -0.408 0.000 0.749 466 L CB -0.272 41.489 42.059 -0.497 0.000 0.901 466 L HN 0.089 nan 8.230 nan 0.000 0.433 467 I N -1.018 119.413 120.570 -0.231 0.000 2.286 467 I HA -0.277 3.811 4.170 -0.137 0.000 0.248 467 I C 2.577 178.495 176.117 -0.332 0.000 1.115 467 I CA 1.009 62.143 61.300 -0.277 0.000 1.392 467 I CB -0.212 37.686 38.000 -0.171 0.000 1.065 467 I HN 0.177 nan 8.210 nan 0.000 0.418 468 S N 0.911 116.513 115.700 -0.162 0.000 2.356 468 S HA -0.115 4.273 4.470 -0.137 0.000 0.223 468 S C 2.025 176.585 174.600 -0.067 0.000 1.032 468 S CA 1.252 59.422 58.200 -0.049 0.000 1.005 468 S CB -0.277 62.901 63.200 -0.037 0.000 0.867 468 S HN 0.316 nan 8.310 nan 0.000 0.449 469 I N 1.165 121.657 120.570 -0.130 0.000 2.163 469 I HA -0.234 3.854 4.170 -0.137 0.000 0.243 469 I C 2.750 178.782 176.117 -0.142 0.000 1.085 469 I CA 1.279 62.498 61.300 -0.135 0.000 1.347 469 I CB -0.304 37.588 38.000 -0.180 0.000 1.044 469 I HN 0.221 nan 8.210 nan 0.000 0.408 470 R N 0.073 120.467 120.500 -0.178 0.000 2.073 470 R HA -0.207 4.051 4.340 -0.137 0.000 0.234 470 R C 2.491 178.757 176.300 -0.056 0.000 1.134 470 R CA 1.587 57.595 56.100 -0.153 0.000 0.952 470 R CB -0.261 29.932 30.300 -0.179 0.000 0.850 470 R HN 0.396 nan 8.270 nan 0.000 0.433 471 H N 0.416 119.466 119.070 -0.034 0.000 2.421 471 H HA -0.088 4.386 4.556 -0.138 0.000 0.298 471 H C 1.372 176.682 175.328 -0.030 0.000 1.087 471 H CA 1.572 57.609 56.048 -0.017 0.000 1.330 471 H CB 0.057 29.812 29.762 -0.011 0.000 1.388 471 H HN 0.485 nan 8.280 nan 0.000 0.526 472 E N -0.040 120.206 120.200 0.076 0.000 2.474 472 E HA 0.054 4.322 4.350 -0.137 0.000 0.194 472 E C -0.061 176.526 176.600 -0.023 0.000 1.041 472 E CA 0.237 56.650 56.400 0.022 0.000 0.874 472 E CB 0.537 30.243 29.700 0.009 0.000 0.914 472 E HN 0.092 nan 8.360 nan 0.000 0.498 473 T N 2.148 116.660 114.554 -0.071 0.000 2.977 473 T HA 0.161 4.429 4.350 -0.137 0.000 0.346 473 T C -2.198 172.433 174.700 -0.115 0.000 1.140 473 T CA -1.581 60.425 62.100 -0.157 0.000 1.040 473 T CB 1.585 70.223 68.868 -0.384 0.000 1.046 473 T HN -0.162 nan 8.240 nan 0.000 0.494 474 P HA -0.192 nan 4.420 nan 0.000 0.216 474 P C 1.673 178.974 177.300 0.002 0.000 1.157 474 P CA 1.060 64.157 63.100 -0.005 0.000 0.880 474 P CB 0.147 31.856 31.700 0.015 0.000 0.791 475 A N -0.745 122.075 122.820 -0.000 0.000 1.978 475 A HA -0.177 4.061 4.320 -0.137 0.000 0.220 475 A C 2.087 179.682 177.584 0.018 0.000 1.170 475 A CA 1.442 53.509 52.037 0.051 0.000 0.636 475 A CB -1.642 17.463 19.000 0.174 0.000 0.810 475 A HN 0.165 nan 8.150 nan 0.000 0.448 476 L N -0.958 120.211 121.223 -0.090 0.000 2.551 476 L HA -0.035 4.223 4.340 -0.137 0.000 0.228 476 L C 2.499 179.384 176.870 0.025 0.000 1.153 476 L CA 0.942 55.745 54.840 -0.061 0.000 0.851 476 L CB -0.197 41.764 42.059 -0.164 0.000 0.959 476 L HN 0.536 nan 8.230 nan 0.000 0.451 477 S N -0.443 115.294 115.700 0.063 0.000 2.783 477 S HA -0.049 4.339 4.470 -0.137 0.000 0.205 477 S C 1.740 176.492 174.600 0.253 0.000 0.910 477 S CA 0.881 59.169 58.200 0.147 0.000 0.861 477 S CB 0.007 63.274 63.200 0.113 0.000 0.830 477 S HN 0.421 nan 8.310 nan 0.000 0.630 478 T N 0.117 114.778 114.554 0.177 0.000 3.086 478 T HA 0.415 4.683 4.350 -0.137 0.000 0.250 478 T C 0.897 175.707 174.700 0.183 0.000 1.074 478 T CA 0.197 62.423 62.100 0.211 0.000 0.988 478 T CB -0.056 68.816 68.868 0.006 0.000 0.988 478 T HN 0.405 nan 8.240 nan 0.000 0.530 479 G N 1.993 110.883 108.800 0.149 0.000 2.636 479 G HA2 0.419 4.297 3.960 -0.137 0.000 0.246 479 G HA3 0.419 4.297 3.960 -0.137 0.000 0.246 479 G C 0.223 175.213 174.900 0.150 0.000 1.216 479 G CA -0.296 44.883 45.100 0.132 0.000 0.854 479 G HN 0.564 nan 8.290 nan 0.000 0.572 480 S N -0.883 114.893 115.700 0.127 0.000 2.589 480 S HA 0.365 4.753 4.470 -0.137 0.000 0.265 480 S C -0.605 174.100 174.600 0.174 0.000 1.342 480 S CA -0.318 57.958 58.200 0.127 0.000 1.005 480 S CB 0.950 64.200 63.200 0.083 0.000 0.909 480 S HN 0.773 nan 8.310 nan 0.000 0.555 481 Y N 0.561 120.870 120.300 0.015 0.000 2.425 481 Y HA 0.649 5.121 4.550 -0.129 0.000 0.344 481 Y C -0.400 175.505 175.900 0.009 0.000 0.969 481 Y CA -1.054 57.049 58.100 0.005 0.000 1.052 481 Y CB 1.585 39.999 38.460 -0.078 0.000 1.215 481 Y HN 0.942 nan 8.280 nan 0.000 0.451 482 R N 4.869 124.954 120.500 -0.693 0.000 2.510 482 R HA 0.216 4.474 4.340 -0.137 0.000 0.287 482 R C -1.981 173.950 176.300 -0.616 0.000 1.084 482 R CA -0.652 55.132 56.100 -0.527 0.000 0.934 482 R CB 1.036 31.220 30.300 -0.193 0.000 1.201 482 R HN 0.792 nan 8.270 nan 0.000 0.431 483 D N 4.861 124.962 120.400 -0.498 0.000 2.343 483 D HA 0.052 4.610 4.640 -0.137 0.000 0.255 483 D C 1.200 177.477 176.300 -0.040 0.000 1.187 483 D CA -0.264 53.628 54.000 -0.180 0.000 0.875 483 D CB 1.019 41.835 40.800 0.025 0.000 1.136 483 D HN 0.495 nan 8.370 nan 0.000 0.469 484 I N 2.750 123.337 120.570 0.027 0.000 2.226 484 I HA -0.130 3.958 4.170 -0.137 0.000 0.245 484 I C 0.837 177.006 176.117 0.087 0.000 1.100 484 I CA 1.329 62.673 61.300 0.073 0.000 1.374 484 I CB -0.293 37.812 38.000 0.175 0.000 1.057 484 I HN 0.438 nan 8.210 nan 0.000 0.413 485 D N -1.498 118.970 120.400 0.114 0.000 2.351 485 D HA 0.204 4.762 4.640 -0.137 0.000 0.235 485 D C -2.148 174.204 176.300 0.086 0.000 1.331 485 D CA -1.484 52.571 54.000 0.092 0.000 0.959 485 D CB 1.098 41.963 40.800 0.109 0.000 1.432 485 D HN -0.166 nan 8.370 nan 0.000 0.544 486 P HA -0.136 nan 4.420 nan 0.000 0.220 486 P C 1.128 178.440 177.300 0.020 0.000 1.144 486 P CA 1.110 64.235 63.100 0.041 0.000 0.800 486 P CB 0.267 31.983 31.700 0.027 0.000 0.772 487 S N -3.087 112.626 115.700 0.021 0.000 2.528 487 S HA 0.014 4.402 4.470 -0.137 0.000 0.219 487 S C 1.050 175.655 174.600 0.008 0.000 0.985 487 S CA -0.267 57.938 58.200 0.009 0.000 0.914 487 S CB -0.890 62.315 63.200 0.007 0.000 0.776 487 S HN 0.016 nan 8.310 nan 0.000 0.526 488 N N 2.152 120.866 118.700 0.024 0.000 2.452 488 N HA 0.266 4.924 4.740 -0.137 0.000 0.266 488 N C 0.361 175.863 175.510 -0.014 0.000 1.175 488 N CA 0.514 53.579 53.050 0.024 0.000 0.945 488 N CB 1.175 39.705 38.487 0.071 0.000 1.063 488 N HN 0.371 nan 8.380 nan 0.000 0.472 489 A N 3.147 125.950 122.820 -0.029 0.000 2.379 489 A HA 0.143 4.381 4.320 -0.137 0.000 0.236 489 A C 0.691 178.226 177.584 -0.081 0.000 1.272 489 A CA -0.043 51.956 52.037 -0.064 0.000 0.886 489 A CB 0.301 19.274 19.000 -0.045 0.000 0.962 489 A HN 0.628 nan 8.150 nan 0.000 0.504 490 D N -1.196 119.173 120.400 -0.053 0.000 2.856 490 D HA 0.195 4.753 4.640 -0.137 0.000 0.283 490 D C -0.021 176.264 176.300 -0.025 0.000 1.051 490 D CA 0.828 54.795 54.000 -0.055 0.000 0.965 490 D CB 0.509 41.289 40.800 -0.034 0.000 1.201 490 D HN 0.067 nan 8.370 nan 0.000 0.474 491 V N 1.887 121.813 119.914 0.019 0.000 2.444 491 V HA 0.199 4.237 4.120 -0.137 0.000 0.294 491 V C -1.051 175.098 176.094 0.093 0.000 1.022 491 V CA -0.970 61.361 62.300 0.051 0.000 0.850 491 V CB 1.856 33.694 31.823 0.026 0.000 0.992 491 V HN 0.077 nan 8.190 nan 0.000 0.426 492 Y N 4.678 124.971 120.300 -0.011 0.000 2.383 492 Y HA 0.716 5.182 4.550 -0.139 0.000 0.344 492 Y C 0.129 176.029 175.900 -0.001 0.000 0.986 492 Y CA -1.352 56.761 58.100 0.022 0.000 1.175 492 Y CB 0.891 39.408 38.460 0.095 0.000 1.152 492 Y HN 0.738 nan 8.280 nan 0.000 0.511 493 A N 7.481 130.281 122.820 -0.032 0.000 2.422 493 A HA 0.777 5.015 4.320 -0.137 0.000 0.302 493 A C -2.066 175.453 177.584 -0.108 0.000 1.041 493 A CA -0.564 51.267 52.037 -0.342 0.000 0.708 493 A CB 1.003 19.549 19.000 -0.757 0.000 1.257 493 A HN 0.836 nan 8.150 nan 0.000 0.414 494 Y N -1.089 119.012 120.300 -0.331 0.000 2.656 494 Y HA 0.821 5.290 4.550 -0.135 0.000 0.334 494 Y C -0.168 175.614 175.900 -0.196 0.000 1.179 494 Y CA -0.643 57.273 58.100 -0.306 0.000 1.050 494 Y CB 0.829 39.017 38.460 -0.452 0.000 1.308 494 Y HN 0.783 nan 8.280 nan 0.000 0.456 495 T N 0.050 114.587 114.554 -0.028 0.000 2.932 495 T HA 0.823 5.091 4.350 -0.137 0.000 0.289 495 T C -0.840 173.915 174.700 0.092 0.000 1.039 495 T CA -1.070 61.028 62.100 -0.003 0.000 1.024 495 T CB 1.886 70.746 68.868 -0.013 0.000 1.090 495 T HN 0.681 nan 8.240 nan 0.000 0.496 496 R N 1.306 121.890 120.500 0.140 0.000 2.532 496 R HA 0.718 4.976 4.340 -0.137 0.000 0.297 496 R C -1.113 175.300 176.300 0.188 0.000 0.984 496 R CA -0.697 55.514 56.100 0.185 0.000 0.884 496 R CB 2.032 32.451 30.300 0.198 0.000 1.182 496 R HN 0.871 nan 8.270 nan 0.000 0.442 497 S N 1.711 117.498 115.700 0.145 0.000 2.549 497 S HA 0.598 4.986 4.470 -0.137 0.000 0.280 497 S C -1.096 173.572 174.600 0.113 0.000 1.109 497 S CA -0.872 57.404 58.200 0.127 0.000 0.905 497 S CB 2.927 66.168 63.200 0.068 0.000 1.081 497 S HN 0.510 nan 8.310 nan 0.000 0.477 498 Q N 1.058 120.925 119.800 0.111 0.000 2.364 498 Q HA 0.261 4.519 4.340 -0.137 0.000 0.257 498 Q C -1.828 174.214 176.000 0.071 0.000 0.956 498 Q CA -0.354 55.499 55.803 0.084 0.000 0.924 498 Q CB 0.965 29.755 28.738 0.086 0.000 1.413 498 Q HN 0.662 nan 8.270 nan 0.000 0.418 499 D N 3.275 123.703 120.400 0.046 0.000 2.697 499 D HA -0.222 4.336 4.640 -0.137 0.000 0.235 499 D C 0.733 177.053 176.300 0.034 0.000 1.167 499 D CA 2.039 56.060 54.000 0.035 0.000 0.656 499 D CB -1.167 39.654 40.800 0.034 0.000 1.025 499 D HN 1.152 nan 8.370 nan 0.000 0.419 500 G N -1.436 107.380 108.800 0.027 0.000 2.212 500 G HA2 -0.242 3.636 3.960 -0.137 0.000 0.266 500 G HA3 -0.242 3.636 3.960 -0.137 0.000 0.266 500 G C 0.281 175.185 174.900 0.006 0.000 0.978 500 G CA 1.210 46.318 45.100 0.014 0.000 0.632 500 G HN 1.030 nan 8.290 nan 0.000 0.537 501 E N 0.301 120.521 120.200 0.032 0.000 2.156 501 E HA 0.717 4.985 4.350 -0.137 0.000 0.279 501 E C -0.082 176.517 176.600 -0.001 0.000 0.965 501 E CA 0.313 56.718 56.400 0.008 0.000 0.789 501 E CB 1.184 30.959 29.700 0.126 0.000 1.098 501 E HN 0.591 nan 8.360 nan 0.000 0.397 502 T N 1.854 116.300 114.554 -0.180 0.000 2.841 502 T HA 0.623 4.890 4.350 -0.137 0.000 0.283 502 T C -1.209 173.248 174.700 -0.405 0.000 1.000 502 T CA -0.269 61.753 62.100 -0.131 0.000 0.977 502 T CB 0.359 69.181 68.868 -0.077 0.000 0.979 502 T HN 0.459 nan 8.240 nan 0.000 0.446 503 Y N 1.347 121.652 120.300 0.008 0.000 2.485 503 Y HA 0.707 5.176 4.550 -0.135 0.000 0.345 503 Y C -0.428 175.456 175.900 -0.026 0.000 0.998 503 Y CA -1.318 56.781 58.100 -0.001 0.000 1.059 503 Y CB 1.599 40.048 38.460 -0.019 0.000 1.234 503 Y HN 0.459 nan 8.280 nan 0.000 0.461 504 L N 2.991 124.277 121.223 0.106 0.000 2.329 504 L HA 0.839 5.097 4.340 -0.137 0.000 0.279 504 L C -1.472 175.378 176.870 -0.034 0.000 1.014 504 L CA -0.670 54.184 54.840 0.025 0.000 0.814 504 L CB 1.508 43.623 42.059 0.093 0.000 1.257 504 L HN 0.431 nan 8.230 nan 0.000 0.424 505 V N 5.536 125.235 119.914 -0.359 0.000 2.448 505 V HA 0.649 4.687 4.120 -0.137 0.000 0.295 505 V C -0.726 175.056 176.094 -0.520 0.000 1.025 505 V CA -0.597 61.385 62.300 -0.529 0.000 0.859 505 V CB 1.897 33.064 31.823 -1.093 0.000 0.988 505 V HN 0.554 nan 8.190 nan 0.000 0.431 506 V N 5.357 125.123 119.914 -0.247 0.000 2.525 506 V HA 0.585 4.623 4.120 -0.137 0.000 0.299 506 V C -0.674 175.362 176.094 -0.097 0.000 1.034 506 V CA -0.545 61.593 62.300 -0.269 0.000 0.863 506 V CB 2.124 33.805 31.823 -0.238 0.000 0.999 506 V HN 0.587 nan 8.190 nan 0.000 0.423 507 V N 3.661 123.560 119.914 -0.026 0.000 2.525 507 V HA 0.449 4.487 4.120 -0.137 0.000 0.299 507 V C -0.314 175.873 176.094 0.155 0.000 1.034 507 V CA -0.775 61.593 62.300 0.113 0.000 0.863 507 V CB 2.098 34.093 31.823 0.286 0.000 0.999 507 V HN 0.856 nan 8.190 nan 0.000 0.423 508 N N 3.195 121.905 118.700 0.017 0.000 2.408 508 N HA 0.303 4.960 4.740 -0.137 0.000 0.257 508 N C -0.045 175.258 175.510 -0.345 0.000 1.064 508 N CA -0.242 52.758 53.050 -0.083 0.000 0.952 508 N CB 0.633 39.047 38.487 -0.122 0.000 1.093 508 N HN 0.496 nan 8.380 nan 0.000 0.490 509 F N 1.864 121.481 119.950 -0.555 0.000 2.732 509 F HA 0.257 4.699 4.527 -0.142 0.000 0.303 509 F C 0.609 175.648 175.800 -1.268 0.000 1.110 509 F CA 0.105 57.492 58.000 -1.021 0.000 1.355 509 F CB 0.273 38.948 39.000 -0.542 0.000 1.081 509 F HN 0.162 nan 8.300 nan 0.000 0.565 510 K N 0.010 119.924 120.400 -0.810 0.000 2.156 510 K HA 0.559 4.797 4.320 -0.137 0.000 0.254 510 K C 0.309 176.409 176.600 -0.833 0.000 0.950 510 K CA -0.406 55.483 56.287 -0.662 0.000 0.849 510 K CB 1.537 33.837 32.500 -0.333 0.000 1.100 510 K HN -0.121 nan 8.250 nan 0.000 0.434 511 A N 2.414 124.816 122.820 -0.696 0.000 2.648 511 A HA 0.099 4.336 4.320 -0.137 0.000 0.269 511 A C -0.183 177.159 177.584 -0.402 0.000 1.392 511 A CA 0.231 51.788 52.037 -0.800 0.000 1.019 511 A CB -0.337 18.046 19.000 -1.028 0.000 1.009 511 A HN 0.681 nan 8.150 nan 0.000 0.565 512 E N -0.365 119.674 120.200 -0.269 0.000 2.413 512 E HA 0.350 4.618 4.350 -0.137 0.000 0.277 512 E C -3.049 173.503 176.600 -0.080 0.000 0.958 512 E CA -2.396 53.943 56.400 -0.103 0.000 0.779 512 E CB 2.007 31.660 29.700 -0.079 0.000 1.278 512 E HN 0.025 nan 8.360 nan 0.000 0.456 513 P HA 0.142 nan 4.420 nan 0.000 0.271 513 P C -0.868 176.422 177.300 -0.015 0.000 1.216 513 P CA -0.079 63.019 63.100 -0.003 0.000 0.776 513 P CB 0.618 32.331 31.700 0.022 0.000 0.881 514 R N 0.948 121.445 120.500 -0.005 0.000 2.817 514 R HA 0.823 5.081 4.340 -0.137 0.000 0.268 514 R C -0.254 176.068 176.300 0.038 0.000 1.027 514 R CA -0.775 55.328 56.100 0.006 0.000 0.928 514 R CB 1.437 31.731 30.300 -0.009 0.000 1.228 514 R HN 0.512 nan 8.270 nan 0.000 0.469 515 S N 0.650 116.382 115.700 0.053 0.000 2.568 515 S HA 0.794 5.182 4.470 -0.137 0.000 0.302 515 S C -1.203 173.484 174.600 0.145 0.000 1.082 515 S CA -0.530 57.712 58.200 0.069 0.000 1.009 515 S CB 1.263 64.477 63.200 0.024 0.000 1.069 515 S HN 0.346 nan 8.310 nan 0.000 0.500 516 F N 2.018 121.948 119.950 -0.034 0.000 2.557 516 F HA 0.572 5.018 4.527 -0.134 0.000 0.316 516 F C -0.505 175.260 175.800 -0.058 0.000 1.141 516 F CA -0.410 57.566 58.000 -0.040 0.000 0.922 516 F CB 1.969 40.946 39.000 -0.039 0.000 1.194 516 F HN 0.385 nan 8.300 nan 0.000 0.443 517 T N 7.119 121.161 114.554 -0.853 0.000 2.749 517 T HA 0.484 4.752 4.350 -0.137 0.000 0.287 517 T C 0.194 174.275 174.700 -1.031 0.000 0.970 517 T CA -0.528 61.161 62.100 -0.685 0.000 0.980 517 T CB 0.620 69.254 68.868 -0.390 0.000 0.924 517 T HN 0.417 nan 8.240 nan 0.000 0.456 518 L N 4.225 125.036 121.223 -0.686 0.000 2.482 518 L HA 0.251 4.509 4.340 -0.137 0.000 0.273 518 L C -1.875 174.782 176.870 -0.356 0.000 1.228 518 L CA -1.848 52.704 54.840 -0.481 0.000 0.827 518 L CB -0.454 41.451 42.059 -0.257 0.000 1.099 518 L HN 0.309 nan 8.230 nan 0.000 0.494 519 P HA 0.051 nan 4.420 nan 0.000 0.268 519 P C -0.482 176.704 177.300 -0.189 0.000 1.208 519 P CA 0.027 63.028 63.100 -0.164 0.000 0.777 519 P CB 0.209 31.854 31.700 -0.092 0.000 0.875 520 D N 0.693 121.005 120.400 -0.147 0.000 2.533 520 D HA 0.331 4.889 4.640 -0.137 0.000 0.236 520 D C 1.443 177.658 176.300 -0.143 0.000 1.137 520 D CA 0.495 54.414 54.000 -0.135 0.000 0.867 520 D CB -0.643 40.106 40.800 -0.085 0.000 1.170 520 D HN 0.784 nan 8.370 nan 0.000 0.474 521 G N 0.733 109.430 108.800 -0.171 0.000 2.284 521 G HA2 -0.258 3.620 3.960 -0.137 0.000 0.247 521 G HA3 -0.258 3.620 3.960 -0.137 0.000 0.247 521 G C 0.688 175.432 174.900 -0.259 0.000 1.012 521 G CA 0.553 45.578 45.100 -0.126 0.000 0.618 521 G HN 1.089 nan 8.290 nan 0.000 0.521 522 M N 1.912 121.288 119.600 -0.373 0.000 2.216 522 M HA 0.598 4.996 4.480 -0.137 0.000 0.356 522 M C -0.359 175.560 176.300 -0.634 0.000 1.205 522 M CA -0.364 54.732 55.300 -0.339 0.000 1.122 522 M CB 0.541 33.024 32.600 -0.194 0.000 1.571 522 M HN 0.283 nan 8.290 nan 0.000 0.464 523 H N 4.437 123.473 119.070 -0.056 0.000 2.930 523 H HA 0.381 4.855 4.556 -0.137 0.000 0.371 523 H C -0.810 174.483 175.328 -0.059 0.000 1.169 523 H CA -0.788 55.224 56.048 -0.061 0.000 1.157 523 H CB 1.621 31.352 29.762 -0.052 0.000 1.789 523 H HN 0.570 nan 8.280 nan 0.000 0.547 524 I N 1.491 122.089 120.570 0.047 0.000 2.648 524 I HA -0.019 4.069 4.170 -0.137 0.000 0.284 524 I C 1.291 177.429 176.117 0.035 0.000 1.153 524 I CA 0.503 61.806 61.300 0.005 0.000 1.426 524 I CB 0.715 38.684 38.000 -0.051 0.000 1.381 524 I HN 0.771 nan 8.210 nan 0.000 0.571 525 A N 4.954 127.794 122.820 0.033 0.000 1.969 525 A HA 0.504 4.742 4.320 -0.137 0.000 0.205 525 A C 0.857 178.468 177.584 0.044 0.000 1.364 525 A CA 0.910 52.961 52.037 0.022 0.000 0.756 525 A CB 0.056 19.050 19.000 -0.010 0.000 0.988 525 A HN 0.748 nan 8.150 nan 0.000 0.490 526 E N -1.458 118.786 120.200 0.074 0.000 2.413 526 E HA 0.590 4.858 4.350 -0.137 0.000 0.277 526 E C -1.112 175.593 176.600 0.175 0.000 0.958 526 E CA -0.277 56.183 56.400 0.100 0.000 0.779 526 E CB 0.949 30.691 29.700 0.071 0.000 1.278 526 E HN 0.126 nan 8.360 nan 0.000 0.456 527 T N 2.285 116.938 114.554 0.164 0.000 2.756 527 T HA 0.382 4.650 4.350 -0.137 0.000 0.290 527 T C 0.722 175.442 174.700 0.033 0.000 0.985 527 T CA -0.292 61.905 62.100 0.161 0.000 0.955 527 T CB 0.649 69.640 68.868 0.206 0.000 0.930 527 T HN 0.424 nan 8.240 nan 0.000 0.451 528 L N 3.789 124.983 121.223 -0.047 0.000 2.095 528 L HA 0.486 4.744 4.340 -0.137 0.000 0.204 528 L C 0.686 177.504 176.870 -0.086 0.000 1.080 528 L CA 1.159 55.970 54.840 -0.049 0.000 0.759 528 L CB -0.062 41.968 42.059 -0.048 0.000 0.914 528 L HN 0.618 nan 8.230 nan 0.000 0.439 529 I N -2.060 118.421 120.570 -0.150 0.000 2.793 529 I HA 0.217 4.304 4.170 -0.137 0.000 0.295 529 I C -1.727 174.344 176.117 -0.077 0.000 1.610 529 I CA -0.476 60.774 61.300 -0.083 0.000 0.986 529 I CB 1.876 39.799 38.000 -0.128 0.000 1.402 529 I HN -0.033 nan 8.210 nan 0.000 0.500 530 E N 2.981 123.232 120.200 0.085 0.000 2.390 530 E HA 0.556 4.824 4.350 -0.137 0.000 0.277 530 E C -1.647 175.064 176.600 0.185 0.000 0.939 530 E CA -0.833 55.631 56.400 0.108 0.000 0.769 530 E CB 2.406 32.157 29.700 0.084 0.000 1.251 530 E HN 0.577 nan 8.360 nan 0.000 0.450 531 S N -0.377 115.346 115.700 0.038 0.000 2.542 531 S HA 0.486 4.874 4.470 -0.137 0.000 0.293 531 S C -0.021 174.532 174.600 -0.080 0.000 1.089 531 S CA -0.567 57.505 58.200 -0.213 0.000 0.961 531 S CB 1.655 64.395 63.200 -0.768 0.000 1.062 531 S HN 0.546 nan 8.310 nan 0.000 0.483 532 S N -0.076 115.587 115.700 -0.062 0.000 3.587 532 S HA -0.152 4.236 4.470 -0.137 0.000 0.337 532 S C 0.087 174.721 174.600 0.056 0.000 1.119 532 S CA 1.061 59.274 58.200 0.021 0.000 0.976 532 S CB -1.904 61.338 63.200 0.070 0.000 0.922 532 S HN 1.185 nan 8.310 nan 0.000 0.503 533 S N 1.083 116.815 115.700 0.054 0.000 2.454 533 S HA 0.599 4.986 4.470 -0.137 0.000 0.306 533 S C -0.635 174.006 174.600 0.068 0.000 1.100 533 S CA -1.282 56.963 58.200 0.074 0.000 1.087 533 S CB 1.307 64.565 63.200 0.096 0.000 1.019 533 S HN 0.172 nan 8.310 nan 0.000 0.480 534 P HA 0.284 nan 4.420 nan 0.000 0.224 534 P C -0.087 177.247 177.300 0.057 0.000 1.157 534 P CA 0.289 63.423 63.100 0.056 0.000 0.799 534 P CB 0.179 31.911 31.700 0.052 0.000 0.809 535 A N -0.938 121.922 122.820 0.067 0.000 2.594 535 A HA 0.617 4.855 4.320 -0.137 0.000 0.296 535 A C -0.968 176.670 177.584 0.089 0.000 1.056 535 A CA -0.353 51.725 52.037 0.069 0.000 0.693 535 A CB 0.788 19.820 19.000 0.054 0.000 1.278 535 A HN 0.197 nan 8.150 nan 0.000 0.408 536 A N 2.416 125.295 122.820 0.098 0.000 2.332 536 A HA 0.778 5.016 4.320 -0.137 0.000 0.258 536 A C -1.836 175.811 177.584 0.104 0.000 1.087 536 A CA -1.058 51.062 52.037 0.138 0.000 0.802 536 A CB -0.499 18.585 19.000 0.141 0.000 1.042 536 A HN 0.708 nan 8.150 nan 0.000 0.489 537 P HA 0.398 nan 4.420 nan 0.000 0.274 537 P C -0.417 176.907 177.300 0.039 0.000 1.246 537 P CA -0.057 63.062 63.100 0.032 0.000 0.795 537 P CB 0.805 32.474 31.700 -0.052 0.000 1.006 538 A N 1.160 123.992 122.820 0.020 0.000 2.316 538 A HA 0.558 4.796 4.320 -0.137 0.000 0.284 538 A C 0.472 178.065 177.584 0.015 0.000 1.115 538 A CA -0.390 51.659 52.037 0.021 0.000 0.812 538 A CB -0.138 18.869 19.000 0.011 0.000 1.064 538 A HN 0.670 nan 8.150 nan 0.000 0.489 539 A N 0.538 123.369 122.820 0.018 0.000 2.565 539 A HA 0.448 4.686 4.320 -0.137 0.000 0.237 539 A C 1.597 179.179 177.584 -0.003 0.000 1.053 539 A CA 1.025 53.070 52.037 0.013 0.000 0.755 539 A CB -0.742 18.264 19.000 0.010 0.000 0.980 539 A HN 2.756 nan 8.150 nan 0.000 0.506 540 G N 0.703 109.504 108.800 0.001 0.000 2.213 540 G HA2 0.158 4.036 3.960 -0.137 0.000 0.236 540 G HA3 0.158 4.036 3.960 -0.137 0.000 0.236 540 G C 0.684 175.606 174.900 0.037 0.000 0.991 540 G CA 0.457 45.544 45.100 -0.022 0.000 0.629 540 G HN 2.340 nan 8.290 nan 0.000 0.517 541 A N 0.348 123.186 122.820 0.030 0.000 2.567 541 A HA 0.612 4.850 4.320 -0.137 0.000 0.240 541 A C 1.480 179.102 177.584 0.062 0.000 1.053 541 A CA 1.427 53.478 52.037 0.024 0.000 0.755 541 A CB 0.448 19.430 19.000 -0.030 0.000 0.978 541 A HN 1.896 nan 8.150 nan 0.000 0.507 542 A N 2.110 124.963 122.820 0.055 0.000 2.348 542 A HA 0.523 4.761 4.320 -0.137 0.000 0.224 542 A C 0.848 178.358 177.584 -0.125 0.000 1.227 542 A CA 0.808 52.836 52.037 -0.014 0.000 0.885 542 A CB -0.368 18.660 19.000 0.045 0.000 0.933 542 A HN 2.008 nan 8.150 nan 0.000 0.506 543 S N -1.287 114.352 115.700 -0.101 0.000 2.611 543 S HA 0.758 5.146 4.470 -0.137 0.000 0.268 543 S C -1.371 173.189 174.600 -0.068 0.000 1.156 543 S CA -0.748 57.377 58.200 -0.126 0.000 0.817 543 S CB 0.805 63.934 63.200 -0.117 0.000 1.122 543 S HN 0.293 nan 8.310 nan 0.000 0.466 544 L N 0.795 122.009 121.223 -0.016 0.000 2.422 544 L HA 0.660 4.918 4.340 -0.137 0.000 0.264 544 L C -1.004 175.895 176.870 0.048 0.000 0.984 544 L CA -0.843 54.005 54.840 0.014 0.000 0.819 544 L CB 2.183 44.259 42.059 0.028 0.000 1.330 544 L HN 0.625 nan 8.230 nan 0.000 0.410 545 E N 3.691 123.914 120.200 0.039 0.000 2.113 545 E HA 0.519 4.787 4.350 -0.137 0.000 0.273 545 E C -1.004 175.629 176.600 0.056 0.000 0.924 545 E CA -0.358 56.067 56.400 0.043 0.000 0.764 545 E CB 2.053 31.772 29.700 0.031 0.000 1.104 545 E HN 0.399 nan 8.360 nan 0.000 0.406 546 L N 2.477 123.734 121.223 0.057 0.000 2.309 546 L HA 0.307 4.565 4.340 -0.137 0.000 0.282 546 L C 0.766 177.662 176.870 0.043 0.000 1.036 546 L CA -0.946 53.927 54.840 0.055 0.000 0.806 546 L CB 1.015 43.102 42.059 0.047 0.000 1.220 546 L HN 0.156 nan 8.230 nan 0.000 0.429 547 Q N 2.348 122.183 119.800 0.059 0.000 2.317 547 Q HA 0.331 4.589 4.340 -0.137 0.000 0.229 547 Q C -2.258 173.776 176.000 0.056 0.000 0.984 547 Q CA -1.880 53.966 55.803 0.072 0.000 0.911 547 Q CB 0.695 29.492 28.738 0.098 0.000 1.217 547 Q HN 0.276 nan 8.270 nan 0.000 0.501 548 P HA -0.114 nan 4.420 nan 0.000 0.262 548 P C -0.626 176.737 177.300 0.105 0.000 1.182 548 P CA 0.514 63.606 63.100 -0.013 0.000 0.761 548 P CB 0.091 31.821 31.700 0.050 0.000 0.795 549 W N -0.399 120.821 121.300 -0.132 0.000 3.904 549 W HA -0.250 4.328 4.660 -0.138 0.000 0.312 549 W C 0.704 177.166 176.519 -0.095 0.000 1.159 549 W CA 0.450 57.710 57.345 -0.142 0.000 0.704 549 W CB -1.802 27.583 29.460 -0.125 0.000 2.209 549 W HN 0.442 nan 8.180 nan 0.000 1.468 550 Q N 1.491 121.356 119.800 0.107 0.000 2.364 550 Q HA 0.311 4.569 4.340 -0.137 0.000 0.267 550 Q C 0.641 176.679 176.000 0.064 0.000 0.999 550 Q CA 0.940 56.792 55.803 0.082 0.000 0.886 550 Q CB 0.916 29.701 28.738 0.078 0.000 1.243 550 Q HN 0.149 nan 8.270 nan 0.000 0.415 551 S N 1.709 117.442 115.700 0.055 0.000 2.595 551 S HA 0.959 5.347 4.470 -0.137 0.000 0.281 551 S C -0.601 174.033 174.600 0.056 0.000 1.117 551 S CA -0.219 58.017 58.200 0.060 0.000 0.873 551 S CB 2.103 65.346 63.200 0.072 0.000 1.108 551 S HN 0.871 nan 8.310 nan 0.000 0.477 552 G N 0.357 109.147 108.800 -0.017 0.000 2.632 552 G HA2 0.597 4.475 3.960 -0.137 0.000 0.292 552 G HA3 0.597 4.475 3.960 -0.137 0.000 0.292 552 G C -1.844 172.751 174.900 -0.508 0.000 1.465 552 G CA -0.827 44.111 45.100 -0.271 0.000 0.824 552 G HN 0.847 nan 8.290 nan 0.000 0.509 553 I N 0.686 120.819 120.570 -0.729 0.000 2.466 553 I HA 0.478 4.566 4.170 -0.137 0.000 0.289 553 I C -1.257 174.462 176.117 -0.664 0.000 1.026 553 I CA -0.818 60.183 61.300 -0.498 0.000 1.078 553 I CB 2.009 39.855 38.000 -0.256 0.000 1.249 553 I HN 0.433 nan 8.210 nan 0.000 0.429 554 Y N 3.828 124.156 120.300 0.047 0.000 2.512 554 Y HA 0.451 4.920 4.550 -0.136 0.000 0.348 554 Y C -0.148 175.775 175.900 0.038 0.000 0.990 554 Y CA -1.061 57.071 58.100 0.052 0.000 1.033 554 Y CB 1.697 40.165 38.460 0.014 0.000 1.259 554 Y HN 0.382 nan 8.280 nan 0.000 0.461 555 K N 2.694 123.162 120.400 0.114 0.000 2.234 555 K HA 0.620 4.858 4.320 -0.137 0.000 0.282 555 K C -0.669 175.861 176.600 -0.116 0.000 1.039 555 K CA -0.523 55.625 56.287 -0.232 0.000 0.928 555 K CB 0.784 33.161 32.500 -0.205 0.000 1.039 555 K HN 0.648 nan 8.250 nan 0.000 0.470 556 V N 0.687 120.492 119.914 -0.181 0.000 3.096 556 V HA 0.662 4.700 4.120 -0.137 0.000 0.319 556 V C -0.728 175.317 176.094 -0.081 0.000 1.103 556 V CA -0.745 61.506 62.300 -0.082 0.000 1.016 556 V CB 1.488 33.275 31.823 -0.060 0.000 1.090 556 V HN 0.955 nan 8.190 nan 0.000 0.449 557 K N 0.000 120.387 120.400 -0.022 0.000 2.780 557 K HA 0.000 4.238 4.320 -0.137 0.000 0.191 557 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 557 K CB 0.000 32.508 32.500 0.013 0.000 1.064 557 K HN 0.000 nan 8.250 nan 0.000 0.543