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 1n4p_1_L DATA FIRST_RESID 18 DATA SEQUENCE LDFLRDRHVR FFQRCLQVLP ERYSSLETSR LTIAFFALSG LDMLDSLDVV DATA SEQUENCE NKDDIIEWIY SLQVLPTEDR SNLDRCGFRG SSYLGIPFNP SKNPGTAHPY DATA SEQUENCE DSGHIAMTYT GLSCLIILGD DLSRVDKEAC LAGLRALQLE DGSFCAVPEG DATA SEQUENCE SENDMRFVYC ASCICYMLNN WSGMDMKKAI SYIRRSMSYD NGLAQGAGLE DATA SEQUENCE SHGGSTFCGI ASLCLMGKLE EVFSEKELNR IKRWCIMRQQ NGYHGRPNKP DATA SEQUENCE VDTCYSFWVG ATLKLLKIFQ YTNFEKNRNY ILSTQDRLVG GFAKWPDSHP DATA SEQUENCE DALHAYFGIC GLSLMEESGI CKVHPALNVS TRTSERLRDL HQSWKT 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.920 176.870 0.083 0.000 1.165 18 L CA 0.000 54.873 54.840 0.055 0.000 0.813 18 L CB 0.000 42.081 42.059 0.036 0.000 0.961 19 D N -0.278 120.170 120.400 0.082 0.000 2.340 19 D HA 0.371 5.012 4.640 0.002 0.000 0.243 19 D C -0.889 175.522 176.300 0.185 0.000 0.988 19 D CA -0.379 53.694 54.000 0.122 0.000 0.959 19 D CB 1.828 42.673 40.800 0.076 0.000 1.226 19 D HN 0.194 nan 8.370 nan 0.000 0.509 20 F N 1.062 121.053 119.950 0.067 0.000 2.413 20 F HA 0.235 4.764 4.527 0.002 0.000 0.359 20 F C -0.220 175.616 175.800 0.060 0.000 1.122 20 F CA -1.165 56.905 58.000 0.116 0.000 1.160 20 F CB 0.359 39.444 39.000 0.141 0.000 1.146 20 F HN 0.132 nan 8.300 nan 0.000 0.514 21 L N 7.813 128.760 121.223 -0.461 0.000 2.650 21 L HA 0.140 4.481 4.340 0.002 0.000 0.239 21 L C 1.988 178.349 176.870 -0.848 0.000 1.412 21 L CA 0.526 55.008 54.840 -0.597 0.000 1.219 21 L CB -1.432 40.261 42.059 -0.610 0.000 1.534 21 L HN 0.688 nan 8.230 nan 0.000 0.430 22 R N 0.183 120.205 120.500 -0.796 0.000 2.134 22 R HA -0.229 4.112 4.340 0.002 0.000 0.248 22 R C 1.279 177.428 176.300 -0.252 0.000 1.143 22 R CA 2.155 57.946 56.100 -0.516 0.000 0.957 22 R CB 0.184 30.427 30.300 -0.094 0.000 0.867 22 R HN 0.441 nan 8.270 nan 0.000 0.441 23 D N -0.435 119.838 120.400 -0.212 0.000 2.117 23 D HA -0.170 4.472 4.640 0.002 0.000 0.197 23 D C 1.951 178.144 176.300 -0.179 0.000 0.987 23 D CA 1.073 54.991 54.000 -0.138 0.000 0.829 23 D CB -0.242 40.492 40.800 -0.110 0.000 0.961 23 D HN 0.295 nan 8.370 nan 0.000 0.460 24 R N -0.231 120.076 120.500 -0.322 0.000 2.115 24 R HA -0.120 4.221 4.340 0.002 0.000 0.230 24 R C 2.040 178.144 176.300 -0.325 0.000 1.111 24 R CA 0.985 56.879 56.100 -0.344 0.000 0.976 24 R CB 0.004 30.026 30.300 -0.464 0.000 0.870 24 R HN 0.291 nan 8.270 nan 0.000 0.445 25 H N -0.617 118.304 119.070 -0.250 0.000 2.457 25 H HA -0.046 4.512 4.556 0.002 0.000 0.294 25 H C 2.118 177.398 175.328 -0.081 0.000 1.064 25 H CA 1.269 57.157 56.048 -0.267 0.000 1.330 25 H CB -0.032 29.572 29.762 -0.264 0.000 1.395 25 H HN 0.055 nan 8.280 nan 0.000 0.541 26 V N 1.298 121.277 119.914 0.109 0.000 2.307 26 V HA -0.203 3.919 4.120 0.002 0.000 0.245 26 V C 2.640 178.806 176.094 0.121 0.000 1.045 26 V CA 1.418 63.823 62.300 0.176 0.000 1.024 26 V CB -0.195 31.686 31.823 0.096 0.000 0.651 26 V HN 0.299 nan 8.190 nan 0.000 0.449 27 R N -0.738 119.783 120.500 0.035 0.000 2.081 27 R HA -0.144 4.197 4.340 0.002 0.000 0.235 27 R C 2.197 178.504 176.300 0.011 0.000 1.131 27 R CA 1.778 57.881 56.100 0.006 0.000 0.960 27 R CB -1.034 29.245 30.300 -0.034 0.000 0.856 27 R HN 0.562 nan 8.270 nan 0.000 0.436 28 F N 0.785 120.649 119.950 -0.144 0.000 2.069 28 F HA -0.225 4.303 4.527 0.002 0.000 0.298 28 F C 2.084 177.811 175.800 -0.122 0.000 1.113 28 F CA 1.590 59.475 58.000 -0.192 0.000 1.214 28 F CB -0.552 38.259 39.000 -0.314 0.000 0.978 28 F HN -0.104 nan 8.300 nan 0.000 0.474 29 F N 0.358 120.402 119.950 0.157 0.000 2.134 29 F HA -0.262 4.266 4.527 0.003 0.000 0.299 29 F C 2.743 178.478 175.800 -0.108 0.000 1.097 29 F CA 1.371 59.384 58.000 0.022 0.000 1.264 29 F CB -0.744 38.316 39.000 0.100 0.000 1.001 29 F HN 0.101 nan 8.300 nan 0.000 0.479 30 Q N 0.853 120.717 119.800 0.107 0.000 2.096 30 Q HA -0.259 4.083 4.340 0.002 0.000 0.204 30 Q C 2.332 178.281 176.000 -0.086 0.000 0.982 30 Q CA 1.577 57.381 55.803 0.001 0.000 0.850 30 Q CB -0.181 28.556 28.738 -0.001 0.000 0.901 30 Q HN 0.312 nan 8.270 nan 0.000 0.422 31 R N -0.691 119.719 120.500 -0.149 0.000 2.115 31 R HA -0.101 4.240 4.340 0.002 0.000 0.230 31 R C 2.151 178.288 176.300 -0.270 0.000 1.111 31 R CA 1.416 57.384 56.100 -0.221 0.000 0.976 31 R CB -0.212 29.917 30.300 -0.284 0.000 0.870 31 R HN 0.405 nan 8.270 nan 0.000 0.445 32 C N 0.357 119.476 119.300 -0.302 0.000 2.432 32 C HA 0.011 4.473 4.460 0.002 0.000 0.280 32 C C 2.115 176.992 174.990 -0.188 0.000 1.353 32 C CA 0.076 58.934 59.018 -0.266 0.000 1.766 32 C CB -0.669 26.968 27.740 -0.172 0.000 1.924 32 C HN 0.434 nan 8.230 nan 0.000 0.509 33 L N 0.724 121.852 121.223 -0.158 0.000 2.478 33 L HA 0.026 4.367 4.340 0.002 0.000 0.223 33 L C 2.048 178.796 176.870 -0.205 0.000 1.140 33 L CA 1.392 56.122 54.840 -0.183 0.000 0.842 33 L CB -1.397 40.569 42.059 -0.156 0.000 0.953 33 L HN 0.562 nan 8.230 nan 0.000 0.452 34 Q N -1.107 118.585 119.800 -0.179 0.000 2.461 34 Q HA 0.190 4.531 4.340 0.002 0.000 0.519 34 Q C -0.215 175.691 176.000 -0.156 0.000 1.052 34 Q CA 0.148 55.854 55.803 -0.162 0.000 0.623 34 Q CB 0.253 28.910 28.738 -0.135 0.000 4.186 34 Q HN 0.050 nan 8.270 nan 0.000 0.313 35 V N 1.312 121.146 119.914 -0.134 0.000 2.604 35 V HA 0.412 4.533 4.120 0.002 0.000 0.305 35 V C -0.779 175.249 176.094 -0.110 0.000 1.043 35 V CA -0.571 61.665 62.300 -0.106 0.000 0.888 35 V CB 1.718 33.496 31.823 -0.075 0.000 0.995 35 V HN 0.296 nan 8.190 nan 0.000 0.429 36 L N 4.652 125.825 121.223 -0.083 0.000 2.342 36 L HA 0.627 4.969 4.340 0.002 0.000 0.271 36 L C -2.337 174.574 176.870 0.068 0.000 1.008 36 L CA -1.806 52.993 54.840 -0.070 0.000 0.818 36 L CB 1.787 43.752 42.059 -0.156 0.000 1.296 36 L HN 0.438 nan 8.230 nan 0.000 0.427 37 P HA 0.030 nan 4.420 nan 0.000 0.271 37 P C 0.402 177.807 177.300 0.176 0.000 1.233 37 P CA -0.391 62.806 63.100 0.161 0.000 0.789 37 P CB 0.672 32.481 31.700 0.181 0.000 0.951 38 E N 0.987 121.239 120.200 0.087 0.000 2.333 38 E HA -0.229 4.122 4.350 0.002 0.000 0.198 38 E C 1.627 178.243 176.600 0.027 0.000 1.007 38 E CA 0.562 56.999 56.400 0.061 0.000 0.845 38 E CB 0.023 29.742 29.700 0.033 0.000 0.766 38 E HN 0.341 nan 8.360 nan 0.000 0.507 39 R N -0.705 119.771 120.500 -0.040 0.000 2.293 39 R HA -0.149 4.192 4.340 0.002 0.000 0.219 39 R C 0.694 176.814 176.300 -0.299 0.000 1.091 39 R CA 1.262 57.245 56.100 -0.195 0.000 1.004 39 R CB -0.423 29.692 30.300 -0.308 0.000 0.865 39 R HN 0.234 nan 8.270 nan 0.000 0.469 40 Y N 1.494 121.808 120.300 0.022 0.000 2.532 40 Y HA 0.156 4.707 4.550 0.002 0.000 0.283 40 Y C 2.027 177.943 175.900 0.026 0.000 1.181 40 Y CA 0.090 58.208 58.100 0.029 0.000 1.256 40 Y CB 0.560 39.035 38.460 0.024 0.000 1.112 40 Y HN 0.233 nan 8.280 nan 0.000 0.521 41 S N -0.703 115.059 115.700 0.104 0.000 2.420 41 S HA -0.247 4.224 4.470 0.002 0.000 0.237 41 S C 2.035 176.668 174.600 0.055 0.000 1.023 41 S CA 1.468 59.712 58.200 0.074 0.000 0.991 41 S CB -0.759 62.467 63.200 0.043 0.000 0.792 41 S HN 0.495 nan 8.310 nan 0.000 0.488 42 S N 1.242 116.974 115.700 0.054 0.000 2.603 42 S HA 0.212 4.683 4.470 0.002 0.000 0.229 42 S C 1.457 176.087 174.600 0.049 0.000 0.972 42 S CA 0.320 58.543 58.200 0.040 0.000 0.935 42 S CB -0.682 62.543 63.200 0.043 0.000 0.769 42 S HN 0.582 nan 8.310 nan 0.000 0.536 43 L N 0.548 121.821 121.223 0.084 0.000 2.567 43 L HA 0.232 4.573 4.340 0.002 0.000 0.225 43 L C 2.524 179.418 176.870 0.040 0.000 1.119 43 L CA 0.363 55.255 54.840 0.086 0.000 0.871 43 L CB -0.345 41.800 42.059 0.143 0.000 1.036 43 L HN 0.263 nan 8.230 nan 0.000 0.459 44 E N 1.396 121.608 120.200 0.019 0.000 2.086 44 E HA -0.290 4.061 4.350 0.002 0.000 0.205 44 E C 1.991 178.548 176.600 -0.070 0.000 1.027 44 E CA 2.545 58.944 56.400 -0.002 0.000 0.830 44 E CB -0.296 29.391 29.700 -0.021 0.000 0.751 44 E HN 0.430 nan 8.360 nan 0.000 0.456 45 T N -2.407 112.019 114.554 -0.214 0.000 3.163 45 T HA 0.017 4.368 4.350 0.002 0.000 0.260 45 T C 0.868 175.475 174.700 -0.155 0.000 1.156 45 T CA 0.705 62.610 62.100 -0.325 0.000 1.072 45 T CB -0.322 68.239 68.868 -0.510 0.000 0.937 45 T HN 0.132 nan 8.240 nan 0.000 0.528 46 S N -0.548 115.107 115.700 -0.074 0.000 2.901 46 S HA 0.422 4.893 4.470 0.002 0.000 0.248 46 S C 1.030 175.637 174.600 0.011 0.000 1.021 46 S CA -0.962 57.203 58.200 -0.059 0.000 1.090 46 S CB 0.243 63.407 63.200 -0.060 0.000 1.039 46 S HN 0.311 nan 8.310 nan 0.000 0.514 47 R N 0.394 120.939 120.500 0.075 0.000 2.120 47 R HA 0.046 4.388 4.340 0.002 0.000 0.234 47 R C 1.948 178.369 176.300 0.201 0.000 1.123 47 R CA 1.051 57.241 56.100 0.150 0.000 0.975 47 R CB -0.410 30.041 30.300 0.252 0.000 0.866 47 R HN 0.374 nan 8.270 nan 0.000 0.446 48 L N 0.949 122.275 121.223 0.173 0.000 2.083 48 L HA -0.160 4.181 4.340 0.002 0.000 0.209 48 L C 2.297 179.148 176.870 -0.033 0.000 1.083 48 L CA 2.301 57.212 54.840 0.118 0.000 0.752 48 L CB -0.825 41.191 42.059 -0.073 0.000 0.899 48 L HN 0.290 nan 8.230 nan 0.000 0.433 49 T N -3.680 110.796 114.554 -0.130 0.000 3.023 49 T HA -0.055 4.296 4.350 0.002 0.000 0.266 49 T C 1.935 176.383 174.700 -0.420 0.000 1.093 49 T CA 0.757 62.662 62.100 -0.326 0.000 1.129 49 T CB -0.375 68.285 68.868 -0.346 0.000 0.899 49 T HN 0.184 nan 8.240 nan 0.000 0.491 50 I N 2.271 122.759 120.570 -0.138 0.000 2.315 50 I HA 0.046 4.217 4.170 0.002 0.000 0.248 50 I C 3.099 179.186 176.117 -0.049 0.000 1.117 50 I CA 1.055 62.352 61.300 -0.006 0.000 1.404 50 I CB -1.729 36.305 38.000 0.055 0.000 1.071 50 I HN 0.392 nan 8.210 nan 0.000 0.419 51 A N 0.814 123.609 122.820 -0.041 0.000 1.902 51 A HA -0.269 4.053 4.320 0.002 0.000 0.217 51 A C 2.301 179.798 177.584 -0.144 0.000 1.181 51 A CA 1.475 53.481 52.037 -0.052 0.000 0.623 51 A CB -1.094 17.971 19.000 0.109 0.000 0.818 51 A HN 0.388 nan 8.150 nan 0.000 0.443 52 F N -0.036 119.708 119.950 -0.344 0.000 2.069 52 F HA -0.188 4.341 4.527 0.002 0.000 0.298 52 F C 1.990 177.456 175.800 -0.557 0.000 1.113 52 F CA 1.733 59.441 58.000 -0.486 0.000 1.214 52 F CB -0.585 38.029 39.000 -0.643 0.000 0.978 52 F HN 0.257 nan 8.300 nan 0.000 0.474 53 F N 0.319 119.882 119.950 -0.646 0.000 2.126 53 F HA -0.251 4.277 4.527 0.002 0.000 0.299 53 F C 2.630 177.917 175.800 -0.854 0.000 1.096 53 F CA 0.746 58.208 58.000 -0.896 0.000 1.255 53 F CB -0.906 37.904 39.000 -0.317 0.000 0.997 53 F HN 0.148 nan 8.300 nan 0.000 0.479 54 A N 0.310 122.931 122.820 -0.331 0.000 1.897 54 A HA -0.081 4.240 4.320 0.002 0.000 0.215 54 A C 2.136 179.379 177.584 -0.568 0.000 1.181 54 A CA 1.124 52.921 52.037 -0.400 0.000 0.620 54 A CB -0.922 18.037 19.000 -0.069 0.000 0.821 54 A HN 0.352 nan 8.150 nan 0.000 0.443 55 L N -1.043 119.907 121.223 -0.455 0.000 2.044 55 L HA -0.110 4.232 4.340 0.002 0.000 0.205 55 L C 2.864 179.454 176.870 -0.466 0.000 1.075 55 L CA 1.498 56.114 54.840 -0.373 0.000 0.747 55 L CB -0.492 41.407 42.059 -0.266 0.000 0.903 55 L HN 0.446 nan 8.230 nan 0.000 0.435 56 S N -0.098 115.170 115.700 -0.720 0.000 2.423 56 S HA -0.104 4.368 4.470 0.002 0.000 0.231 56 S C 1.953 176.287 174.600 -0.443 0.000 1.014 56 S CA 1.192 58.995 58.200 -0.661 0.000 0.965 56 S CB -0.334 62.117 63.200 -1.249 0.000 0.785 56 S HN 0.524 nan 8.310 nan 0.000 0.495 57 G N 1.486 109.868 108.800 -0.698 0.000 2.404 57 G HA2 -0.083 3.878 3.960 0.002 0.000 0.215 57 G HA3 -0.083 3.878 3.960 0.002 0.000 0.215 57 G C 1.386 176.007 174.900 -0.464 0.000 1.174 57 G CA 0.738 45.375 45.100 -0.771 0.000 0.780 57 G HN 0.501 nan 8.290 nan 0.000 0.537 58 L N 0.421 121.375 121.223 -0.449 0.000 2.046 58 L HA -0.086 4.255 4.340 0.002 0.000 0.208 58 L C 2.602 179.431 176.870 -0.069 0.000 1.077 58 L CA 1.422 56.195 54.840 -0.112 0.000 0.747 58 L CB -0.359 41.646 42.059 -0.089 0.000 0.896 58 L HN 0.204 nan 8.230 nan 0.000 0.432 59 D N 0.083 120.406 120.400 -0.128 0.000 2.104 59 D HA -0.268 4.373 4.640 0.002 0.000 0.194 59 D C 2.130 178.408 176.300 -0.037 0.000 0.994 59 D CA 1.457 55.411 54.000 -0.078 0.000 0.830 59 D CB 0.010 40.746 40.800 -0.106 0.000 0.959 59 D HN 0.029 nan 8.370 nan 0.000 0.452 60 M N -0.375 119.197 119.600 -0.047 0.000 2.267 60 M HA 0.008 4.489 4.480 0.002 0.000 0.263 60 M C 1.429 177.750 176.300 0.036 0.000 1.063 60 M CA 1.186 56.475 55.300 -0.017 0.000 1.090 60 M CB -0.066 32.506 32.600 -0.047 0.000 1.392 60 M HN 0.108 nan 8.290 nan 0.000 0.422 61 L N -1.274 119.996 121.223 0.078 0.000 2.667 61 L HA 0.137 4.478 4.340 0.002 0.000 0.232 61 L C 0.173 177.101 176.870 0.096 0.000 1.138 61 L CA -0.200 54.726 54.840 0.143 0.000 0.921 61 L CB -0.386 41.814 42.059 0.234 0.000 1.180 61 L HN 0.230 nan 8.230 nan 0.000 0.487 62 D N 0.587 121.018 120.400 0.052 0.000 2.697 62 D HA -0.202 4.439 4.640 0.002 0.000 0.238 62 D C 0.221 176.544 176.300 0.038 0.000 1.152 62 D CA 0.746 54.767 54.000 0.036 0.000 0.666 62 D CB -0.708 40.116 40.800 0.039 0.000 1.037 62 D HN 0.227 nan 8.370 nan 0.000 0.423 63 S N -0.319 115.402 115.700 0.035 0.000 2.941 63 S HA 0.205 4.676 4.470 0.002 0.000 0.251 63 S C 1.585 176.194 174.600 0.015 0.000 1.029 63 S CA -0.589 57.632 58.200 0.035 0.000 1.062 63 S CB 0.232 63.470 63.200 0.064 0.000 0.977 63 S HN 0.381 nan 8.310 nan 0.000 0.552 64 L N 2.044 123.265 121.223 -0.004 0.000 2.450 64 L HA -0.137 4.205 4.340 0.002 0.000 0.224 64 L C 2.021 178.886 176.870 -0.010 0.000 1.149 64 L CA 1.059 55.888 54.840 -0.019 0.000 0.816 64 L CB -0.368 41.674 42.059 -0.028 0.000 0.932 64 L HN 0.463 nan 8.230 nan 0.000 0.449 65 D N 0.102 120.501 120.400 -0.000 0.000 2.263 65 D HA -0.153 4.489 4.640 0.002 0.000 0.208 65 D C 1.870 178.169 176.300 -0.001 0.000 0.971 65 D CA 1.450 55.451 54.000 0.001 0.000 0.867 65 D CB -0.400 40.404 40.800 0.005 0.000 0.929 65 D HN 0.428 nan 8.370 nan 0.000 0.492 66 V N -0.598 119.316 119.914 0.000 0.000 3.510 66 V HA 0.054 4.175 4.120 0.002 0.000 0.270 66 V C 0.926 177.012 176.094 -0.013 0.000 1.201 66 V CA 0.233 62.531 62.300 -0.003 0.000 1.166 66 V CB -1.091 30.735 31.823 0.005 0.000 0.825 66 V HN 0.173 nan 8.190 nan 0.000 0.484 67 V N -2.359 117.545 119.914 -0.017 0.000 3.046 67 V HA 0.605 4.726 4.120 0.002 0.000 0.316 67 V C -0.182 175.902 176.094 -0.017 0.000 1.104 67 V CA -0.980 61.305 62.300 -0.026 0.000 1.006 67 V CB 1.862 33.662 31.823 -0.038 0.000 1.058 67 V HN 0.239 nan 8.190 nan 0.000 0.440 68 N N 1.767 120.456 118.700 -0.018 0.000 2.602 68 N HA 0.248 4.990 4.740 0.002 0.000 0.238 68 N C 0.860 176.377 175.510 0.011 0.000 1.084 68 N CA -0.094 52.954 53.050 -0.003 0.000 0.952 68 N CB 0.812 39.297 38.487 -0.004 0.000 1.244 68 N HN 0.796 nan 8.380 nan 0.000 0.512 69 K N 1.369 121.777 120.400 0.014 0.000 2.059 69 K HA -0.183 4.138 4.320 0.002 0.000 0.212 69 K C 0.716 177.349 176.600 0.056 0.000 1.050 69 K CA 1.457 57.760 56.287 0.027 0.000 0.927 69 K CB 0.180 32.694 32.500 0.022 0.000 0.714 69 K HN 0.450 nan 8.250 nan 0.000 0.447 70 D N 1.074 121.509 120.400 0.058 0.000 2.123 70 D HA -0.160 4.482 4.640 0.002 0.000 0.196 70 D C 1.645 178.011 176.300 0.109 0.000 0.992 70 D CA 1.199 55.248 54.000 0.082 0.000 0.833 70 D CB -0.324 40.515 40.800 0.066 0.000 0.954 70 D HN 0.172 nan 8.370 nan 0.000 0.455 71 D N 0.445 120.898 120.400 0.088 0.000 2.104 71 D HA -0.096 4.546 4.640 0.002 0.000 0.194 71 D C 2.355 178.758 176.300 0.170 0.000 0.994 71 D CA 0.489 54.554 54.000 0.109 0.000 0.830 71 D CB -0.271 40.559 40.800 0.050 0.000 0.959 71 D HN 0.288 nan 8.370 nan 0.000 0.452 72 I N 0.817 121.466 120.570 0.132 0.000 2.286 72 I HA -0.208 3.963 4.170 0.002 0.000 0.248 72 I C 2.431 178.699 176.117 0.252 0.000 1.115 72 I CA 0.622 62.036 61.300 0.190 0.000 1.392 72 I CB -0.167 37.888 38.000 0.090 0.000 1.065 72 I HN -0.030 nan 8.210 nan 0.000 0.418 73 I N 0.528 121.205 120.570 0.180 0.000 2.286 73 I HA -0.244 3.928 4.170 0.002 0.000 0.248 73 I C 2.511 178.789 176.117 0.269 0.000 1.115 73 I CA 1.193 62.597 61.300 0.174 0.000 1.392 73 I CB -0.388 37.722 38.000 0.184 0.000 1.065 73 I HN 0.252 nan 8.210 nan 0.000 0.418 74 E N -0.107 120.273 120.200 0.300 0.000 2.107 74 E HA -0.244 4.108 4.350 0.002 0.000 0.191 74 E C 1.727 178.535 176.600 0.347 0.000 0.982 74 E CA 1.081 57.681 56.400 0.333 0.000 0.809 74 E CB -0.398 29.503 29.700 0.334 0.000 0.756 74 E HN 0.608 nan 8.360 nan 0.000 0.459 75 W N 1.809 123.238 121.300 0.215 0.000 2.358 75 W HA -0.113 4.549 4.660 0.002 0.000 0.303 75 W C 1.952 178.530 176.519 0.098 0.000 1.208 75 W CA 1.340 58.813 57.345 0.213 0.000 1.274 75 W CB -0.418 29.138 29.460 0.160 0.000 1.138 75 W HN -0.069 nan 8.180 nan 0.000 0.515 76 I N -0.589 119.984 120.570 0.004 0.000 2.179 76 I HA -0.360 3.812 4.170 0.002 0.000 0.242 76 I C 2.074 178.080 176.117 -0.186 0.000 1.088 76 I CA 1.405 62.541 61.300 -0.273 0.000 1.357 76 I CB -0.901 36.983 38.000 -0.192 0.000 1.051 76 I HN -0.076 nan 8.210 nan 0.000 0.409 77 Y N 1.149 121.437 120.300 -0.021 0.000 2.403 77 Y HA -0.203 4.348 4.550 0.002 0.000 0.291 77 Y C 2.919 178.668 175.900 -0.253 0.000 1.143 77 Y CA 1.302 59.368 58.100 -0.057 0.000 1.257 77 Y CB -0.608 37.828 38.460 -0.040 0.000 0.984 77 Y HN 0.272 nan 8.280 nan 0.000 0.550 78 S N -1.036 114.521 115.700 -0.238 0.000 2.515 78 S HA -0.056 4.415 4.470 0.002 0.000 0.231 78 S C 1.537 175.901 174.600 -0.394 0.000 0.987 78 S CA 0.626 58.535 58.200 -0.485 0.000 0.936 78 S CB -0.619 62.055 63.200 -0.875 0.000 0.766 78 S HN 0.484 nan 8.310 nan 0.000 0.528 79 L N 0.469 121.476 121.223 -0.361 0.000 2.567 79 L HA 0.266 4.608 4.340 0.002 0.000 0.225 79 L C 1.346 177.994 176.870 -0.370 0.000 1.119 79 L CA -0.007 54.644 54.840 -0.315 0.000 0.871 79 L CB -0.217 41.654 42.059 -0.313 0.000 1.036 79 L HN 0.405 nan 8.230 nan 0.000 0.459 80 Q N 1.355 120.805 119.800 -0.583 0.000 2.313 80 Q HA 0.171 4.512 4.340 0.002 0.000 0.266 80 Q C -0.719 174.957 176.000 -0.540 0.000 0.989 80 Q CA -0.210 54.983 55.803 -1.017 0.000 0.890 80 Q CB 1.405 29.525 28.738 -1.030 0.000 1.200 80 Q HN -0.024 nan 8.270 nan 0.000 0.396 81 V N 6.921 126.554 119.914 -0.468 0.000 2.339 81 V HA 0.183 4.304 4.120 0.002 0.000 0.261 81 V C 0.172 176.119 176.094 -0.245 0.000 1.058 81 V CA -0.179 61.955 62.300 -0.277 0.000 0.897 81 V CB 0.228 31.934 31.823 -0.195 0.000 1.052 81 V HN 0.723 nan 8.190 nan 0.000 0.480 82 L N 7.939 129.037 121.223 -0.208 0.000 2.399 82 L HA 0.488 4.830 4.340 0.002 0.000 0.266 82 L C -1.853 174.945 176.870 -0.120 0.000 1.114 82 L CA -1.828 52.915 54.840 -0.163 0.000 0.804 82 L CB 1.449 43.416 42.059 -0.152 0.000 1.146 82 L HN 0.383 nan 8.230 nan 0.000 0.451 83 P HA 0.071 nan 4.420 nan 0.000 0.271 83 P C -0.500 176.757 177.300 -0.072 0.000 1.218 83 P CA -0.358 62.694 63.100 -0.080 0.000 0.780 83 P CB 0.603 32.260 31.700 -0.071 0.000 0.901 84 T N -1.924 112.593 114.554 -0.062 0.000 2.726 84 T HA 0.259 4.611 4.350 0.002 0.000 0.294 84 T C 1.748 176.418 174.700 -0.050 0.000 1.013 84 T CA 0.274 62.341 62.100 -0.055 0.000 0.996 84 T CB -0.318 68.521 68.868 -0.048 0.000 1.016 84 T HN 0.449 nan 8.240 nan 0.000 0.529 85 E N 0.986 121.158 120.200 -0.045 0.000 2.086 85 E HA -0.242 4.110 4.350 0.002 0.000 0.200 85 E C 1.525 178.101 176.600 -0.039 0.000 1.012 85 E CA 1.965 58.341 56.400 -0.041 0.000 0.812 85 E CB -1.488 28.191 29.700 -0.036 0.000 0.743 85 E HN 0.997 nan 8.360 nan 0.000 0.453 86 D N -0.816 119.562 120.400 -0.038 0.000 2.363 86 D HA -0.037 4.604 4.640 0.002 0.000 0.226 86 D C 0.413 176.690 176.300 -0.038 0.000 1.020 86 D CA 0.262 54.240 54.000 -0.035 0.000 0.892 86 D CB -0.459 40.321 40.800 -0.033 0.000 0.900 86 D HN 0.466 nan 8.370 nan 0.000 0.531 87 R N -0.245 120.230 120.500 -0.042 0.000 3.387 87 R HA -0.173 4.168 4.340 0.002 0.000 0.254 87 R C 0.408 176.683 176.300 -0.042 0.000 1.006 87 R CA 0.888 56.962 56.100 -0.044 0.000 0.677 87 R CB -2.800 27.475 30.300 -0.043 0.000 1.063 87 R HN 0.485 nan 8.270 nan 0.000 0.453 88 S N -0.296 115.379 115.700 -0.042 0.000 2.577 88 S HA 0.009 4.481 4.470 0.002 0.000 0.219 88 S C 0.879 175.452 174.600 -0.045 0.000 0.962 88 S CA 0.055 58.231 58.200 -0.041 0.000 0.921 88 S CB 0.184 63.360 63.200 -0.040 0.000 0.789 88 S HN 0.542 nan 8.310 nan 0.000 0.497 89 N N 1.077 119.748 118.700 -0.048 0.000 2.365 89 N HA 0.216 4.957 4.740 0.002 0.000 0.257 89 N C 0.796 176.275 175.510 -0.052 0.000 1.287 89 N CA -0.417 52.603 53.050 -0.051 0.000 0.882 89 N CB -0.524 37.930 38.487 -0.055 0.000 1.250 89 N HN 0.318 nan 8.380 nan 0.000 0.507 90 L N 0.217 121.412 121.223 -0.047 0.000 2.042 90 L HA -0.132 4.210 4.340 0.002 0.000 0.210 90 L C 0.863 177.709 176.870 -0.040 0.000 1.076 90 L CA 1.411 56.224 54.840 -0.046 0.000 0.749 90 L CB -0.249 41.786 42.059 -0.040 0.000 0.893 90 L HN 0.078 nan 8.230 nan 0.000 0.432 91 D N 0.028 120.406 120.400 -0.036 0.000 2.392 91 D HA -0.093 4.548 4.640 0.002 0.000 0.228 91 D C 1.461 177.741 176.300 -0.033 0.000 1.003 91 D CA 0.798 54.779 54.000 -0.031 0.000 0.917 91 D CB 0.041 40.824 40.800 -0.030 0.000 0.890 91 D HN 0.375 nan 8.370 nan 0.000 0.532 92 R N -0.882 119.593 120.500 -0.042 0.000 2.572 92 R HA 0.218 4.560 4.340 0.002 0.000 0.370 92 R C -0.031 176.237 176.300 -0.055 0.000 1.005 92 R CA -0.246 55.827 56.100 -0.044 0.000 1.146 92 R CB 0.444 30.715 30.300 -0.047 0.000 1.390 92 R HN 0.032 nan 8.270 nan 0.000 0.553 93 C N 0.708 119.974 119.300 -0.058 0.000 2.520 93 C HA 0.793 5.255 4.460 0.002 0.000 0.376 93 C C 1.395 176.350 174.990 -0.058 0.000 1.268 93 C CA 0.300 59.270 59.018 -0.080 0.000 2.414 93 C CB 0.998 28.688 27.740 -0.084 0.000 2.521 93 C HN 0.787 nan 8.230 nan 0.000 0.618 94 G N 0.624 109.369 108.800 -0.092 0.000 2.366 94 G HA2 0.271 4.233 3.960 0.002 0.000 0.190 94 G HA3 0.271 4.233 3.960 0.002 0.000 0.190 94 G C -1.656 173.191 174.900 -0.088 0.000 1.299 94 G CA -0.501 44.613 45.100 0.023 0.000 1.056 94 G HN 0.427 nan 8.290 nan 0.000 0.468 95 F N 1.309 121.212 119.950 -0.077 0.000 2.563 95 F HA 0.759 5.288 4.527 0.002 0.000 0.316 95 F C 0.836 176.590 175.800 -0.078 0.000 1.076 95 F CA -0.738 57.197 58.000 -0.108 0.000 0.921 95 F CB 2.143 41.052 39.000 -0.151 0.000 1.209 95 F HN 0.414 nan 8.300 nan 0.000 0.462 96 R N 0.184 120.714 120.500 0.049 0.000 2.549 96 R HA 0.489 4.830 4.340 0.002 0.000 0.267 96 R C 1.000 177.320 176.300 0.032 0.000 1.045 96 R CA -0.318 55.807 56.100 0.042 0.000 1.115 96 R CB 0.599 30.883 30.300 -0.026 0.000 1.121 96 R HN 0.908 nan 8.270 nan 0.000 0.543 97 G N -0.183 108.657 108.800 0.066 0.000 2.511 97 G HA2 -0.085 3.877 3.960 0.002 0.000 0.217 97 G HA3 -0.085 3.877 3.960 0.002 0.000 0.217 97 G C 0.304 175.239 174.900 0.059 0.000 1.133 97 G CA 0.846 45.950 45.100 0.008 0.000 0.792 97 G HN 0.634 nan 8.290 nan 0.000 0.539 98 S N -1.841 113.944 115.700 0.141 0.000 2.714 98 S HA 0.357 4.828 4.470 0.002 0.000 0.280 98 S C 0.255 174.961 174.600 0.175 0.000 1.200 98 S CA 0.488 58.803 58.200 0.191 0.000 0.900 98 S CB 0.729 64.102 63.200 0.288 0.000 1.235 98 S HN 0.514 nan 8.310 nan 0.000 0.512 99 S N 0.202 116.020 115.700 0.196 0.000 2.583 99 S HA 0.166 4.637 4.470 0.002 0.000 0.239 99 S C 1.175 175.816 174.600 0.068 0.000 0.966 99 S CA 0.093 58.343 58.200 0.083 0.000 0.973 99 S CB -1.254 62.025 63.200 0.132 0.000 0.794 99 S HN 1.019 nan 8.310 nan 0.000 0.463 100 Y N 0.510 120.833 120.300 0.039 0.000 2.556 100 Y HA 0.138 4.689 4.550 0.002 0.000 0.290 100 Y C 1.340 177.251 175.900 0.018 0.000 1.149 100 Y CA 0.119 58.241 58.100 0.036 0.000 1.329 100 Y CB -0.718 37.763 38.460 0.034 0.000 0.975 100 Y HN 0.326 nan 8.280 nan 0.000 0.561 101 L N 0.337 121.213 121.223 -0.580 0.000 2.492 101 L HA 0.182 4.524 4.340 0.002 0.000 0.223 101 L C 1.855 178.633 176.870 -0.152 0.000 1.132 101 L CA 0.947 55.521 54.840 -0.443 0.000 0.850 101 L CB -0.533 41.143 42.059 -0.638 0.000 0.966 101 L HN 0.644 nan 8.230 nan 0.000 0.454 102 G N 0.704 109.454 108.800 -0.084 0.000 2.141 102 G HA2 -0.262 3.700 3.960 0.002 0.000 0.242 102 G HA3 -0.262 3.700 3.960 0.002 0.000 0.242 102 G C 0.279 175.187 174.900 0.014 0.000 0.982 102 G CA -0.295 44.808 45.100 0.003 0.000 0.662 102 G HN 0.261 nan 8.290 nan 0.000 0.527 103 I N 3.032 123.581 120.570 -0.035 0.000 2.618 103 I HA 0.186 4.357 4.170 0.002 0.000 0.284 103 I C -0.704 175.423 176.117 0.017 0.000 1.146 103 I CA -1.503 59.788 61.300 -0.015 0.000 1.425 103 I CB 0.540 38.490 38.000 -0.084 0.000 1.383 103 I HN 0.037 nan 8.210 nan 0.000 0.562 104 P HA -0.088 nan 4.420 nan 0.000 0.265 104 P C -0.455 176.901 177.300 0.093 0.000 1.193 104 P CA -0.090 63.056 63.100 0.076 0.000 0.765 104 P CB 0.374 32.109 31.700 0.058 0.000 0.823 105 F N 3.465 123.420 119.950 0.007 0.000 2.612 105 F HA 0.027 4.556 4.527 0.003 0.000 0.389 105 F C 0.618 176.419 175.800 0.002 0.000 1.055 105 F CA 0.963 58.970 58.000 0.012 0.000 1.232 105 F CB 0.002 39.025 39.000 0.038 0.000 1.044 105 F HN 0.391 nan 8.300 nan 0.000 0.560 106 N N 7.240 125.622 118.700 -0.530 0.000 2.932 106 N HA 0.236 4.977 4.740 0.002 0.000 0.242 106 N C -2.956 172.283 175.510 -0.451 0.000 1.351 106 N CA -1.584 51.264 53.050 -0.336 0.000 0.785 106 N CB 1.150 39.536 38.487 -0.169 0.000 1.501 106 N HN 0.149 nan 8.380 nan 0.000 0.584 107 P HA 0.076 nan 4.420 nan 0.000 0.235 107 P C -0.670 176.535 177.300 -0.159 0.000 1.720 107 P CA 0.235 63.182 63.100 -0.255 0.000 1.003 107 P CB -0.589 31.063 31.700 -0.081 0.000 1.968 108 S N -0.965 114.630 115.700 -0.175 0.000 3.559 108 S HA -0.220 4.251 4.470 0.002 0.000 0.369 108 S C 1.281 175.772 174.600 -0.181 0.000 0.987 108 S CA 1.567 59.662 58.200 -0.175 0.000 1.187 108 S CB -1.531 61.565 63.200 -0.173 0.000 0.914 108 S HN 0.763 nan 8.310 nan 0.000 0.480 109 K N 0.864 121.179 120.400 -0.141 0.000 2.312 109 K HA 0.317 4.638 4.320 0.002 0.000 0.230 109 K C 0.428 176.973 176.600 -0.092 0.000 1.048 109 K CA 1.034 57.257 56.287 -0.108 0.000 0.938 109 K CB -0.664 31.793 32.500 -0.071 0.000 1.139 109 K HN 0.655 nan 8.250 nan 0.000 0.461 110 N N 1.486 120.141 118.700 -0.075 0.000 2.288 110 N HA 0.218 4.960 4.740 0.002 0.000 0.237 110 N C -2.199 173.265 175.510 -0.077 0.000 1.311 110 N CA -0.884 52.127 53.050 -0.064 0.000 0.909 110 N CB 0.155 38.613 38.487 -0.048 0.000 1.167 110 N HN 0.386 nan 8.380 nan 0.000 0.476 111 P HA 0.102 nan 4.420 nan 0.000 0.286 111 P C -0.117 177.138 177.300 -0.076 0.000 1.293 111 P CA -0.428 62.628 63.100 -0.073 0.000 0.770 111 P CB 0.079 31.743 31.700 -0.060 0.000 1.206 112 G N -0.297 108.455 108.800 -0.079 0.000 2.406 112 G HA2 0.396 4.358 3.960 0.002 0.000 0.251 112 G HA3 0.396 4.358 3.960 0.002 0.000 0.251 112 G C -0.086 174.780 174.900 -0.058 0.000 1.271 112 G CA -0.251 44.802 45.100 -0.079 0.000 0.859 112 G HN 0.558 nan 8.290 nan 0.000 0.540 113 T N -0.080 114.444 114.554 -0.050 0.000 2.781 113 T HA 0.610 4.961 4.350 0.002 0.000 0.305 113 T C 0.616 175.313 174.700 -0.006 0.000 1.001 113 T CA -0.121 61.963 62.100 -0.026 0.000 0.950 113 T CB 1.219 70.077 68.868 -0.017 0.000 0.955 113 T HN 1.041 nan 8.240 nan 0.000 0.471 114 A N 3.301 126.114 122.820 -0.012 0.000 2.616 114 A HA 0.230 4.552 4.320 0.002 0.000 0.234 114 A C 0.341 177.950 177.584 0.042 0.000 1.024 114 A CA 0.323 52.357 52.037 -0.004 0.000 0.758 114 A CB -0.256 18.726 19.000 -0.030 0.000 0.939 114 A HN 1.043 nan 8.150 nan 0.000 0.510 115 H N 3.128 122.159 119.070 -0.065 0.000 3.099 115 H HA 0.301 4.858 4.556 0.002 0.000 0.342 115 H C -2.440 172.835 175.328 -0.087 0.000 1.054 115 H CA -1.324 54.693 56.048 -0.052 0.000 1.328 115 H CB 1.774 31.511 29.762 -0.041 0.000 1.876 115 H HN 0.357 nan 8.280 nan 0.000 0.495 116 P HA -0.144 nan 4.420 nan 0.000 0.217 116 P C 0.091 177.139 177.300 -0.421 0.000 1.151 116 P CA 1.598 64.537 63.100 -0.268 0.000 0.849 116 P CB 0.088 31.598 31.700 -0.317 0.000 0.787 117 Y N -2.688 117.838 120.300 0.378 0.000 2.682 117 Y HA 0.269 4.821 4.550 0.003 0.000 0.251 117 Y C 0.268 176.161 175.900 -0.012 0.000 1.172 117 Y CA -0.959 57.236 58.100 0.158 0.000 1.186 117 Y CB -0.012 38.537 38.460 0.149 0.000 1.216 117 Y HN -0.149 nan 8.280 nan 0.000 0.540 118 D N 1.464 121.868 120.400 0.008 0.000 2.277 118 D HA 0.452 5.094 4.640 0.002 0.000 0.249 118 D C -0.151 176.105 176.300 -0.074 0.000 1.134 118 D CA 0.193 54.096 54.000 -0.162 0.000 0.863 118 D CB 0.813 41.454 40.800 -0.265 0.000 1.143 118 D HN 0.160 nan 8.370 nan 0.000 0.458 119 S N 1.588 117.252 115.700 -0.060 0.000 2.611 119 S HA 0.738 5.209 4.470 0.002 0.000 0.268 119 S C 0.077 174.667 174.600 -0.018 0.000 1.156 119 S CA -0.766 57.411 58.200 -0.039 0.000 0.817 119 S CB 0.777 63.969 63.200 -0.013 0.000 1.122 119 S HN 0.478 nan 8.310 nan 0.000 0.466 120 G N -0.008 108.782 108.800 -0.016 0.000 2.580 120 G HA2 0.520 4.481 3.960 0.002 0.000 0.278 120 G HA3 0.520 4.481 3.960 0.002 0.000 0.278 120 G C -0.864 174.075 174.900 0.065 0.000 1.212 120 G CA -0.303 44.813 45.100 0.026 0.000 0.939 120 G HN 0.882 nan 8.290 nan 0.000 0.513 121 H N 0.593 119.657 119.070 -0.009 0.000 2.744 121 H HA 0.228 4.785 4.556 0.002 0.000 0.339 121 H C 1.039 176.325 175.328 -0.070 0.000 1.004 121 H CA -0.706 55.311 56.048 -0.050 0.000 1.257 121 H CB 1.793 31.542 29.762 -0.021 0.000 1.552 121 H HN 0.382 nan 8.280 nan 0.000 0.522 122 I N 3.998 124.428 120.570 -0.233 0.000 2.185 122 I HA -0.342 3.829 4.170 0.002 0.000 0.246 122 I C 1.936 178.097 176.117 0.074 0.000 1.088 122 I CA 1.956 63.176 61.300 -0.133 0.000 1.347 122 I CB -0.056 37.755 38.000 -0.315 0.000 1.041 122 I HN 0.707 nan 8.210 nan 0.000 0.415 123 A N -0.153 122.837 122.820 0.283 0.000 2.014 123 A HA -0.143 4.179 4.320 0.002 0.000 0.218 123 A C 2.116 179.791 177.584 0.152 0.000 1.163 123 A CA 1.172 53.409 52.037 0.333 0.000 0.652 123 A CB -0.284 18.971 19.000 0.425 0.000 0.808 123 A HN 0.427 nan 8.150 nan 0.000 0.449 124 M N -0.831 118.852 119.600 0.138 0.000 2.287 124 M HA -0.010 4.471 4.480 0.002 0.000 0.266 124 M C 2.047 178.296 176.300 -0.086 0.000 1.079 124 M CA 1.578 56.863 55.300 -0.025 0.000 1.146 124 M CB -1.949 30.663 32.600 0.021 0.000 1.374 124 M HN 0.331 nan 8.290 nan 0.000 0.435 125 T N 0.521 115.090 114.554 0.024 0.000 2.746 125 T HA -0.178 4.174 4.350 0.002 0.000 0.267 125 T C 1.704 176.291 174.700 -0.188 0.000 1.039 125 T CA 1.546 63.635 62.100 -0.018 0.000 1.142 125 T CB -0.492 68.432 68.868 0.095 0.000 0.866 125 T HN 0.357 nan 8.240 nan 0.000 0.444 126 Y N 2.992 123.166 120.300 -0.210 0.000 2.089 126 Y HA -0.210 4.341 4.550 0.002 0.000 0.282 126 Y C 2.721 178.409 175.900 -0.355 0.000 1.139 126 Y CA 1.954 59.899 58.100 -0.260 0.000 1.123 126 Y CB -1.272 37.060 38.460 -0.213 0.000 0.980 126 Y HN 0.303 nan 8.280 nan 0.000 0.493 127 T N -2.002 111.991 114.554 -0.935 0.000 2.833 127 T HA -0.049 4.303 4.350 0.002 0.000 0.269 127 T C 2.209 176.519 174.700 -0.650 0.000 1.054 127 T CA 1.123 62.579 62.100 -1.073 0.000 1.135 127 T CB -1.379 66.996 68.868 -0.822 0.000 0.869 127 T HN 0.445 nan 8.240 nan 0.000 0.466 128 G N 1.958 110.386 108.800 -0.619 0.000 2.453 128 G HA2 -0.053 3.908 3.960 0.002 0.000 0.215 128 G HA3 -0.053 3.908 3.960 0.002 0.000 0.215 128 G C 1.503 175.955 174.900 -0.748 0.000 1.201 128 G CA 0.766 45.404 45.100 -0.771 0.000 0.784 128 G HN 0.507 nan 8.290 nan 0.000 0.545 129 L N 0.580 121.370 121.223 -0.722 0.000 2.042 129 L HA -0.123 4.219 4.340 0.002 0.000 0.210 129 L C 3.115 179.818 176.870 -0.278 0.000 1.076 129 L CA 1.391 55.974 54.840 -0.428 0.000 0.749 129 L CB -0.534 41.375 42.059 -0.251 0.000 0.893 129 L HN 0.356 nan 8.230 nan 0.000 0.432 130 S N -0.897 114.612 115.700 -0.319 0.000 2.370 130 S HA -0.235 4.237 4.470 0.002 0.000 0.226 130 S C 2.181 176.715 174.600 -0.111 0.000 1.033 130 S CA 1.679 59.754 58.200 -0.209 0.000 1.011 130 S CB -0.332 62.612 63.200 -0.426 0.000 0.852 130 S HN 0.507 nan 8.310 nan 0.000 0.457 131 C N 1.014 120.222 119.300 -0.154 0.000 2.429 131 C HA 0.058 4.519 4.460 0.002 0.000 0.277 131 C C 2.535 177.458 174.990 -0.112 0.000 1.262 131 C CA 0.646 59.607 59.018 -0.096 0.000 1.733 131 C CB -1.582 26.095 27.740 -0.106 0.000 2.010 131 C HN 0.594 nan 8.230 nan 0.000 0.483 132 L N 0.410 121.528 121.223 -0.175 0.000 2.012 132 L HA -0.202 4.140 4.340 0.002 0.000 0.210 132 L C 2.393 179.232 176.870 -0.053 0.000 1.073 132 L CA 1.703 56.463 54.840 -0.134 0.000 0.748 132 L CB -0.586 41.351 42.059 -0.203 0.000 0.891 132 L HN 0.358 nan 8.230 nan 0.000 0.431 133 I N -0.242 120.296 120.570 -0.052 0.000 2.226 133 I HA -0.323 3.848 4.170 0.002 0.000 0.245 133 I C 2.434 178.534 176.117 -0.030 0.000 1.100 133 I CA 1.498 62.781 61.300 -0.028 0.000 1.374 133 I CB -0.256 37.723 38.000 -0.035 0.000 1.057 133 I HN 0.196 nan 8.210 nan 0.000 0.413 134 I N 0.516 121.064 120.570 -0.038 0.000 2.286 134 I HA -0.287 3.884 4.170 0.002 0.000 0.248 134 I C 2.160 178.254 176.117 -0.039 0.000 1.115 134 I CA 1.475 62.749 61.300 -0.044 0.000 1.392 134 I CB -0.258 37.698 38.000 -0.072 0.000 1.065 134 I HN 0.224 nan 8.210 nan 0.000 0.418 135 L N 0.292 121.496 121.223 -0.032 0.000 2.610 135 L HA 0.089 4.431 4.340 0.002 0.000 0.232 135 L C 1.654 178.529 176.870 0.007 0.000 1.149 135 L CA 0.724 55.556 54.840 -0.013 0.000 0.872 135 L CB -0.388 41.670 42.059 -0.002 0.000 0.992 135 L HN 0.542 nan 8.230 nan 0.000 0.447 136 G N -0.722 108.082 108.800 0.007 0.000 2.194 136 G HA2 -0.261 3.700 3.960 0.002 0.000 0.236 136 G HA3 -0.261 3.700 3.960 0.002 0.000 0.236 136 G C 0.243 175.170 174.900 0.045 0.000 0.987 136 G CA 0.091 45.202 45.100 0.019 0.000 0.635 136 G HN 0.387 nan 8.290 nan 0.000 0.520 137 D N 1.004 121.443 120.400 0.065 0.000 2.378 137 D HA 0.246 4.887 4.640 0.002 0.000 0.238 137 D C 1.058 177.435 176.300 0.128 0.000 1.180 137 D CA 0.803 54.875 54.000 0.120 0.000 0.895 137 D CB 0.638 41.538 40.800 0.166 0.000 1.192 137 D HN 0.308 nan 8.370 nan 0.000 0.438 138 D N 1.121 121.624 120.400 0.172 0.000 2.363 138 D HA 0.023 4.665 4.640 0.002 0.000 0.214 138 D C 1.060 177.560 176.300 0.334 0.000 1.093 138 D CA -0.314 53.815 54.000 0.215 0.000 0.837 138 D CB -0.023 40.895 40.800 0.197 0.000 0.948 138 D HN 0.252 nan 8.370 nan 0.000 0.507 139 L N 0.366 121.774 121.223 0.308 0.000 4.496 139 L HA -0.279 4.063 4.340 0.002 0.000 0.419 139 L C 1.733 178.731 176.870 0.212 0.000 1.139 139 L CA 0.978 56.013 54.840 0.325 0.000 0.975 139 L CB -2.950 39.341 42.059 0.387 0.000 2.099 139 L HN 0.314 nan 8.230 nan 0.000 0.818 140 S N -1.347 114.447 115.700 0.157 0.000 2.423 140 S HA -0.105 4.367 4.470 0.002 0.000 0.231 140 S C 1.685 176.265 174.600 -0.034 0.000 1.014 140 S CA 1.193 59.412 58.200 0.030 0.000 0.965 140 S CB -0.202 63.014 63.200 0.027 0.000 0.785 140 S HN 0.642 nan 8.310 nan 0.000 0.495 141 R N 0.738 121.202 120.500 -0.060 0.000 2.310 141 R HA 0.300 4.642 4.340 0.002 0.000 0.202 141 R C -0.535 175.766 176.300 0.003 0.000 0.933 141 R CA -0.045 55.919 56.100 -0.227 0.000 1.054 141 R CB 0.110 29.910 30.300 -0.833 0.000 0.985 141 R HN 0.262 nan 8.270 nan 0.000 0.489 142 V N 1.912 121.927 119.914 0.169 0.000 2.432 142 V HA 0.009 4.131 4.120 0.002 0.000 0.271 142 V C 0.213 176.324 176.094 0.029 0.000 1.046 142 V CA -0.648 61.773 62.300 0.203 0.000 0.945 142 V CB 1.357 33.326 31.823 0.242 0.000 0.992 142 V HN 0.104 nan 8.190 nan 0.000 0.471 143 D N 5.061 125.456 120.400 -0.008 0.000 2.498 143 D HA 0.082 4.723 4.640 0.002 0.000 0.229 143 D C 1.263 177.532 176.300 -0.051 0.000 1.188 143 D CA -0.011 53.954 54.000 -0.058 0.000 1.028 143 D CB 0.503 41.257 40.800 -0.076 0.000 1.087 143 D HN 0.514 nan 8.370 nan 0.000 0.510 144 K N 1.695 122.047 120.400 -0.080 0.000 2.044 144 K HA -0.181 4.141 4.320 0.002 0.000 0.210 144 K C 1.467 178.020 176.600 -0.077 0.000 1.049 144 K CA 0.976 57.209 56.287 -0.091 0.000 0.927 144 K CB 0.235 32.626 32.500 -0.183 0.000 0.713 144 K HN 0.362 nan 8.250 nan 0.000 0.443 145 E N 0.421 120.571 120.200 -0.084 0.000 2.153 145 E HA -0.142 4.210 4.350 0.002 0.000 0.194 145 E C 1.989 178.558 176.600 -0.051 0.000 0.988 145 E CA 1.065 57.425 56.400 -0.066 0.000 0.811 145 E CB -0.164 29.496 29.700 -0.066 0.000 0.746 145 E HN 0.339 nan 8.360 nan 0.000 0.466 146 A N 0.663 123.450 122.820 -0.054 0.000 1.898 146 A HA -0.157 4.164 4.320 0.002 0.000 0.216 146 A C 2.624 180.186 177.584 -0.038 0.000 1.181 146 A CA 1.248 53.254 52.037 -0.051 0.000 0.620 146 A CB -0.860 18.100 19.000 -0.067 0.000 0.819 146 A HN 0.334 nan 8.150 nan 0.000 0.442 147 C N -0.567 118.717 119.300 -0.026 0.000 2.432 147 C HA -0.077 4.384 4.460 0.002 0.000 0.277 147 C C 2.645 177.628 174.990 -0.011 0.000 1.249 147 C CA 1.071 60.089 59.018 -0.000 0.000 1.725 147 C CB -1.517 26.247 27.740 0.040 0.000 2.028 147 C HN 0.622 nan 8.230 nan 0.000 0.477 148 L N 0.971 122.179 121.223 -0.025 0.000 2.083 148 L HA -0.142 4.200 4.340 0.002 0.000 0.209 148 L C 2.864 179.731 176.870 -0.004 0.000 1.083 148 L CA 1.521 56.347 54.840 -0.022 0.000 0.752 148 L CB -0.800 41.238 42.059 -0.035 0.000 0.899 148 L HN 0.347 nan 8.230 nan 0.000 0.433 149 A N 0.448 123.260 122.820 -0.013 0.000 1.898 149 A HA -0.098 4.223 4.320 0.002 0.000 0.216 149 A C 2.424 180.006 177.584 -0.003 0.000 1.181 149 A CA 1.661 53.692 52.037 -0.010 0.000 0.620 149 A CB -1.185 17.801 19.000 -0.023 0.000 0.819 149 A HN 0.423 nan 8.150 nan 0.000 0.442 150 G N -0.434 108.361 108.800 -0.008 0.000 2.422 150 G HA2 -0.160 3.802 3.960 0.002 0.000 0.218 150 G HA3 -0.160 3.802 3.960 0.002 0.000 0.218 150 G C 1.582 176.494 174.900 0.019 0.000 1.146 150 G CA 0.905 46.002 45.100 -0.006 0.000 0.769 150 G HN 0.403 nan 8.290 nan 0.000 0.547 151 L N -0.151 121.091 121.223 0.031 0.000 1.994 151 L HA -0.083 4.259 4.340 0.002 0.000 0.208 151 L C 3.248 180.223 176.870 0.175 0.000 1.071 151 L CA 1.338 56.228 54.840 0.083 0.000 0.745 151 L CB -0.294 41.788 42.059 0.038 0.000 0.892 151 L HN 0.203 nan 8.230 nan 0.000 0.431 152 R N -0.481 120.089 120.500 0.117 0.000 2.119 152 R HA -0.223 4.118 4.340 0.002 0.000 0.246 152 R C 2.169 178.490 176.300 0.034 0.000 1.146 152 R CA 1.500 57.655 56.100 0.091 0.000 0.962 152 R CB -0.537 29.790 30.300 0.045 0.000 0.863 152 R HN 0.451 nan 8.270 nan 0.000 0.442 153 A N 0.793 123.626 122.820 0.023 0.000 2.070 153 A HA -0.091 4.231 4.320 0.002 0.000 0.220 153 A C 2.014 179.589 177.584 -0.015 0.000 1.159 153 A CA 1.053 53.086 52.037 -0.007 0.000 0.656 153 A CB -0.312 18.681 19.000 -0.011 0.000 0.800 153 A HN 0.206 nan 8.150 nan 0.000 0.453 154 L N -1.029 120.214 121.223 0.033 0.000 2.418 154 L HA 0.033 4.374 4.340 0.002 0.000 0.218 154 L C 1.412 178.223 176.870 -0.097 0.000 1.125 154 L CA 0.034 54.900 54.840 0.042 0.000 0.835 154 L CB -0.208 41.950 42.059 0.165 0.000 0.953 154 L HN 0.500 nan 8.230 nan 0.000 0.454 155 Q N 1.482 121.087 119.800 -0.326 0.000 2.304 155 Q HA 0.296 4.638 4.340 0.002 0.000 0.260 155 Q C -0.535 175.213 176.000 -0.421 0.000 0.965 155 Q CA -0.099 55.209 55.803 -0.824 0.000 0.898 155 Q CB 0.873 29.033 28.738 -0.964 0.000 1.196 155 Q HN 0.247 nan 8.270 nan 0.000 0.402 156 L N 2.298 123.285 121.223 -0.393 0.000 2.448 156 L HA 0.215 4.557 4.340 0.002 0.000 0.258 156 L C 1.282 178.046 176.870 -0.177 0.000 1.104 156 L CA -0.677 54.034 54.840 -0.214 0.000 0.800 156 L CB 0.401 42.365 42.059 -0.157 0.000 1.241 156 L HN 0.725 nan 8.230 nan 0.000 0.472 157 E N 1.262 121.402 120.200 -0.101 0.000 2.085 157 E HA -0.256 4.096 4.350 0.002 0.000 0.194 157 E C 1.323 177.896 176.600 -0.045 0.000 0.994 157 E CA 1.877 58.238 56.400 -0.064 0.000 0.801 157 E CB -0.126 29.554 29.700 -0.034 0.000 0.743 157 E HN 0.727 nan 8.360 nan 0.000 0.453 158 D N -1.624 118.760 120.400 -0.026 0.000 2.378 158 D HA 0.020 4.661 4.640 0.002 0.000 0.227 158 D C 1.351 177.682 176.300 0.052 0.000 1.012 158 D CA 1.050 55.080 54.000 0.050 0.000 0.905 158 D CB -0.146 40.737 40.800 0.138 0.000 0.895 158 D HN 0.339 nan 8.370 nan 0.000 0.532 159 G N -0.307 108.435 108.800 -0.097 0.000 2.234 159 G HA2 -0.288 3.673 3.960 0.002 0.000 0.235 159 G HA3 -0.288 3.673 3.960 0.002 0.000 0.235 159 G C 0.538 175.248 174.900 -0.316 0.000 0.997 159 G CA 0.434 45.456 45.100 -0.131 0.000 0.623 159 G HN 0.839 nan 8.290 nan 0.000 0.514 160 S N -0.200 115.165 115.700 -0.558 0.000 2.661 160 S HA 0.820 5.291 4.470 0.002 0.000 0.265 160 S C -0.145 174.212 174.600 -0.405 0.000 1.225 160 S CA -0.336 57.473 58.200 -0.652 0.000 0.986 160 S CB 1.273 63.755 63.200 -1.197 0.000 1.008 160 S HN 0.544 nan 8.310 nan 0.000 0.565 161 F N -1.307 118.562 119.950 -0.135 0.000 2.593 161 F HA 0.604 5.132 4.527 0.002 0.000 0.320 161 F C 0.384 176.246 175.800 0.103 0.000 1.060 161 F CA -1.017 56.979 58.000 -0.007 0.000 0.940 161 F CB 1.470 40.490 39.000 0.033 0.000 1.268 161 F HN 0.666 nan 8.300 nan 0.000 0.475 162 C N 0.421 119.835 119.300 0.190 0.000 2.345 162 C HA 0.702 5.163 4.460 0.002 0.000 0.370 162 C C 1.461 176.279 174.990 -0.288 0.000 1.209 162 C CA -0.022 59.033 59.018 0.061 0.000 2.133 162 C CB 1.365 29.099 27.740 -0.009 0.000 2.293 162 C HN 0.972 nan 8.230 nan 0.000 0.544 163 A N 0.384 122.830 122.820 -0.623 0.000 1.956 163 A HA 0.371 4.693 4.320 0.002 0.000 0.212 163 A C 0.581 177.764 177.584 -0.669 0.000 1.188 163 A CA 1.170 52.541 52.037 -1.110 0.000 0.675 163 A CB -0.195 17.910 19.000 -1.493 0.000 0.845 163 A HN 1.256 nan 8.150 nan 0.000 0.455 164 V N -4.649 115.051 119.914 -0.356 0.000 2.876 164 V HA 0.504 4.626 4.120 0.002 0.000 0.312 164 V C -2.317 173.727 176.094 -0.084 0.000 1.085 164 V CA -1.655 60.540 62.300 -0.176 0.000 0.945 164 V CB 1.860 33.634 31.823 -0.081 0.000 1.017 164 V HN 0.081 nan 8.190 nan 0.000 0.428 165 P HA -0.118 nan 4.420 nan 0.000 0.219 165 P C 0.933 178.227 177.300 -0.009 0.000 1.146 165 P CA 1.356 64.439 63.100 -0.029 0.000 0.808 165 P CB 0.435 32.119 31.700 -0.026 0.000 0.779 166 E N -0.149 120.058 120.200 0.011 0.000 2.338 166 E HA 0.202 4.554 4.350 0.002 0.000 0.197 166 E C 1.121 177.741 176.600 0.034 0.000 1.007 166 E CA 0.925 57.349 56.400 0.039 0.000 0.849 166 E CB -0.676 29.076 29.700 0.086 0.000 0.774 166 E HN 0.377 nan 8.360 nan 0.000 0.506 167 G N -0.538 108.271 108.800 0.015 0.000 2.674 167 G HA2 0.199 4.161 3.960 0.002 0.000 0.686 167 G HA3 0.199 4.161 3.960 0.002 0.000 0.686 167 G C -0.241 174.677 174.900 0.031 0.000 1.195 167 G CA -0.453 44.658 45.100 0.020 0.000 0.776 167 G HN 0.612 nan 8.290 nan 0.000 0.654 168 S N -0.473 115.253 115.700 0.043 0.000 2.671 168 S HA 0.749 5.220 4.470 0.002 0.000 0.270 168 S C -0.442 174.228 174.600 0.116 0.000 1.166 168 S CA 0.096 58.343 58.200 0.078 0.000 0.868 168 S CB 1.332 64.569 63.200 0.062 0.000 1.190 168 S HN 2.057 nan 8.310 nan 0.000 0.494 169 E N 1.504 121.807 120.200 0.171 0.000 2.392 169 E HA 0.305 4.656 4.350 0.002 0.000 0.259 169 E C -0.873 175.879 176.600 0.253 0.000 1.108 169 E CA -0.409 56.094 56.400 0.172 0.000 0.916 169 E CB 0.098 29.891 29.700 0.155 0.000 0.989 169 E HN 0.732 nan 8.360 nan 0.000 0.432 170 N N 0.922 119.722 118.700 0.166 0.000 2.295 170 N HA 0.389 5.130 4.740 0.002 0.000 0.293 170 N C -1.415 174.129 175.510 0.057 0.000 1.040 170 N CA -0.551 52.602 53.050 0.173 0.000 0.840 170 N CB 2.054 40.591 38.487 0.083 0.000 1.468 170 N HN 0.639 nan 8.380 nan 0.000 0.478 171 D N -0.232 120.156 120.400 -0.021 0.000 2.792 171 D HA 0.132 4.773 4.640 0.002 0.000 0.335 171 D C 0.671 176.956 176.300 -0.026 0.000 1.353 171 D CA -0.696 53.294 54.000 -0.017 0.000 0.839 171 D CB 0.553 41.301 40.800 -0.086 0.000 1.396 171 D HN 0.191 nan 8.370 nan 0.000 0.479 172 M N 0.159 119.826 119.600 0.111 0.000 2.144 172 M HA -0.033 4.449 4.480 0.002 0.000 0.260 172 M C 1.817 178.132 176.300 0.026 0.000 1.067 172 M CA 1.858 57.240 55.300 0.136 0.000 1.095 172 M CB -0.385 32.281 32.600 0.109 0.000 1.365 172 M HN 0.477 nan 8.290 nan 0.000 0.406 173 R N -1.311 119.103 120.500 -0.144 0.000 2.096 173 R HA -0.175 4.166 4.340 0.002 0.000 0.240 173 R C 2.096 178.428 176.300 0.054 0.000 1.139 173 R CA 2.086 58.108 56.100 -0.130 0.000 0.952 173 R CB -0.768 29.308 30.300 -0.373 0.000 0.854 173 R HN 0.439 nan 8.270 nan 0.000 0.436 174 F N -0.260 119.741 119.950 0.085 0.000 2.407 174 F HA -0.094 4.434 4.527 0.002 0.000 0.299 174 F C 2.243 177.985 175.800 -0.097 0.000 1.097 174 F CA -0.096 57.914 58.000 0.017 0.000 1.422 174 F CB 0.001 39.035 39.000 0.056 0.000 1.067 174 F HN -0.162 nan 8.300 nan 0.000 0.539 175 V N -0.440 119.568 119.914 0.156 0.000 2.427 175 V HA -0.318 3.804 4.120 0.002 0.000 0.248 175 V C 2.020 178.113 176.094 -0.002 0.000 1.051 175 V CA 1.719 64.071 62.300 0.086 0.000 1.048 175 V CB -0.758 31.195 31.823 0.217 0.000 0.666 175 V HN 0.382 nan 8.190 nan 0.000 0.456 176 Y N 0.267 120.538 120.300 -0.049 0.000 2.200 176 Y HA -0.251 4.301 4.550 0.003 0.000 0.290 176 Y C 2.529 178.300 175.900 -0.214 0.000 1.137 176 Y CA 1.579 59.624 58.100 -0.091 0.000 1.163 176 Y CB -0.733 37.708 38.460 -0.032 0.000 0.988 176 Y HN 0.233 nan 8.280 nan 0.000 0.518 177 C N 0.377 119.495 119.300 -0.303 0.000 2.432 177 C HA -0.140 4.321 4.460 0.002 0.000 0.277 177 C C 3.085 177.791 174.990 -0.473 0.000 1.249 177 C CA 1.294 60.026 59.018 -0.477 0.000 1.725 177 C CB -1.748 25.936 27.740 -0.092 0.000 2.028 177 C HN 0.737 nan 8.230 nan 0.000 0.477 178 A N 0.340 122.855 122.820 -0.509 0.000 1.908 178 A HA -0.178 4.143 4.320 0.002 0.000 0.218 178 A C 2.263 179.591 177.584 -0.425 0.000 1.181 178 A CA 2.405 54.062 52.037 -0.632 0.000 0.627 178 A CB -0.851 17.296 19.000 -1.421 0.000 0.818 178 A HN 0.566 nan 8.150 nan 0.000 0.445 179 S N -0.918 114.594 115.700 -0.313 0.000 2.356 179 S HA -0.206 4.266 4.470 0.002 0.000 0.223 179 S C 1.954 176.383 174.600 -0.285 0.000 1.032 179 S CA 1.460 59.591 58.200 -0.115 0.000 1.005 179 S CB -0.723 62.520 63.200 0.071 0.000 0.867 179 S HN 0.719 nan 8.310 nan 0.000 0.449 180 C N 1.274 120.293 119.300 -0.469 0.000 2.425 180 C HA 0.019 4.481 4.460 0.002 0.000 0.277 180 C C 2.438 177.313 174.990 -0.191 0.000 1.280 180 C CA 0.248 59.035 59.018 -0.384 0.000 1.744 180 C CB -1.374 25.935 27.740 -0.718 0.000 1.989 180 C HN 0.546 nan 8.230 nan 0.000 0.491 181 I N 0.078 120.501 120.570 -0.244 0.000 2.142 181 I HA -0.236 3.936 4.170 0.002 0.000 0.240 181 I C 2.572 178.535 176.117 -0.256 0.000 1.078 181 I CA 1.482 62.680 61.300 -0.169 0.000 1.343 181 I CB -0.548 37.353 38.000 -0.164 0.000 1.046 181 I HN 0.356 nan 8.210 nan 0.000 0.405 182 C N -0.236 118.778 119.300 -0.475 0.000 2.413 182 C HA -0.230 4.232 4.460 0.002 0.000 0.277 182 C C 2.793 177.267 174.990 -0.860 0.000 1.265 182 C CA 0.707 59.243 59.018 -0.804 0.000 1.752 182 C CB -1.074 25.837 27.740 -1.382 0.000 1.998 182 C HN 0.508 nan 8.230 nan 0.000 0.489 183 Y N 0.966 120.806 120.300 -0.767 0.000 2.163 183 Y HA -0.176 4.376 4.550 0.003 0.000 0.288 183 Y C 2.507 178.388 175.900 -0.032 0.000 1.136 183 Y CA 1.757 59.685 58.100 -0.287 0.000 1.147 183 Y CB -0.366 38.071 38.460 -0.038 0.000 0.987 183 Y HN 0.229 nan 8.280 nan 0.000 0.509 184 M N -0.578 119.108 119.600 0.144 0.000 2.132 184 M HA -0.200 4.282 4.480 0.002 0.000 0.263 184 M C 1.761 178.234 176.300 0.289 0.000 1.065 184 M CA 1.494 56.922 55.300 0.213 0.000 1.122 184 M CB -0.311 32.373 32.600 0.140 0.000 1.365 184 M HN 0.242 nan 8.290 nan 0.000 0.411 185 L N 0.139 121.428 121.223 0.109 0.000 2.610 185 L HA -0.010 4.331 4.340 0.002 0.000 0.232 185 L C 0.437 177.346 176.870 0.065 0.000 1.149 185 L CA -0.164 54.767 54.840 0.152 0.000 0.872 185 L CB -0.954 41.093 42.059 -0.020 0.000 0.992 185 L HN 0.446 nan 8.230 nan 0.000 0.447 186 N N 2.141 120.745 118.700 -0.161 0.000 2.707 186 N HA -0.267 4.474 4.740 0.002 0.000 0.253 186 N C -0.521 174.864 175.510 -0.210 0.000 0.998 186 N CA 0.484 53.295 53.050 -0.398 0.000 0.751 186 N CB -0.913 37.053 38.487 -0.868 0.000 0.920 186 N HN 0.488 nan 8.380 nan 0.000 0.539 187 N N -0.037 118.498 118.700 -0.274 0.000 2.578 187 N HA 0.157 4.898 4.740 0.002 0.000 0.282 187 N C -0.805 174.559 175.510 -0.244 0.000 1.119 187 N CA -0.533 52.432 53.050 -0.141 0.000 0.948 187 N CB 0.026 38.455 38.487 -0.097 0.000 1.546 187 N HN 0.254 nan 8.380 nan 0.000 0.525 188 W N 2.056 123.356 121.300 0.001 0.000 3.400 188 W HA 0.165 4.826 4.660 0.002 0.000 0.347 188 W C 1.828 178.363 176.519 0.026 0.000 1.218 188 W CA -0.126 57.231 57.345 0.021 0.000 1.837 188 W CB 0.091 29.568 29.460 0.028 0.000 1.067 188 W HN 0.657 nan 8.180 nan 0.000 0.701 189 S N -1.345 114.433 115.700 0.131 0.000 2.555 189 S HA -0.010 4.462 4.470 0.002 0.000 0.230 189 S C 1.972 176.621 174.600 0.083 0.000 0.978 189 S CA 0.867 59.126 58.200 0.098 0.000 0.934 189 S CB -0.438 62.791 63.200 0.048 0.000 0.766 189 S HN 0.274 nan 8.310 nan 0.000 0.533 190 G N 1.414 110.250 108.800 0.061 0.000 2.598 190 G HA2 0.279 4.240 3.960 0.002 0.000 0.215 190 G HA3 0.279 4.240 3.960 0.002 0.000 0.215 190 G C 0.387 175.386 174.900 0.166 0.000 1.131 190 G CA 0.634 45.770 45.100 0.059 0.000 0.785 190 G HN 0.753 nan 8.290 nan 0.000 0.539 191 M N -2.299 117.435 119.600 0.224 0.000 2.644 191 M HA 0.487 4.968 4.480 0.002 0.000 0.273 191 M C -2.154 174.281 176.300 0.226 0.000 1.253 191 M CA -1.035 54.455 55.300 0.316 0.000 0.852 191 M CB 2.170 35.072 32.600 0.503 0.000 1.708 191 M HN -0.182 nan 8.290 nan 0.000 0.471 192 D N 2.260 122.757 120.400 0.161 0.000 2.468 192 D HA 0.240 4.881 4.640 0.002 0.000 0.218 192 D C 0.634 177.003 176.300 0.115 0.000 1.155 192 D CA -0.159 53.897 54.000 0.094 0.000 0.924 192 D CB 0.909 41.724 40.800 0.026 0.000 1.029 192 D HN 0.860 nan 8.370 nan 0.000 0.515 193 M N 3.467 123.144 119.600 0.128 0.000 2.106 193 M HA -0.221 4.260 4.480 0.002 0.000 0.259 193 M C 1.883 178.208 176.300 0.041 0.000 1.068 193 M CA 1.561 56.918 55.300 0.094 0.000 1.100 193 M CB 0.133 32.741 32.600 0.013 0.000 1.351 193 M HN 0.254 nan 8.290 nan 0.000 0.404 194 K N 0.179 120.591 120.400 0.020 0.000 2.032 194 K HA -0.215 4.106 4.320 0.002 0.000 0.209 194 K C 1.813 178.423 176.600 0.016 0.000 1.048 194 K CA 1.782 58.070 56.287 0.001 0.000 0.927 194 K CB -0.035 32.462 32.500 -0.004 0.000 0.712 194 K HN 0.369 nan 8.250 nan 0.000 0.441 195 K N -0.220 120.197 120.400 0.028 0.000 2.148 195 K HA -0.065 4.257 4.320 0.002 0.000 0.204 195 K C 2.104 178.748 176.600 0.074 0.000 1.050 195 K CA 0.981 57.287 56.287 0.032 0.000 0.942 195 K CB -0.040 32.458 32.500 -0.002 0.000 0.724 195 K HN 0.205 nan 8.250 nan 0.000 0.446 196 A N 1.546 124.428 122.820 0.104 0.000 1.873 196 A HA -0.132 4.190 4.320 0.002 0.000 0.215 196 A C 2.087 179.768 177.584 0.162 0.000 1.186 196 A CA 1.175 53.321 52.037 0.181 0.000 0.616 196 A CB -0.549 18.610 19.000 0.265 0.000 0.823 196 A HN 0.153 nan 8.150 nan 0.000 0.442 197 I N -0.476 120.140 120.570 0.076 0.000 2.208 197 I HA -0.247 3.924 4.170 0.002 0.000 0.245 197 I C 2.850 178.965 176.117 -0.003 0.000 1.097 197 I CA 1.581 62.883 61.300 0.002 0.000 1.363 197 I CB -0.261 37.703 38.000 -0.060 0.000 1.051 197 I HN 0.438 nan 8.210 nan 0.000 0.413 198 S N 0.088 115.803 115.700 0.025 0.000 2.370 198 S HA -0.277 4.195 4.470 0.002 0.000 0.226 198 S C 2.166 176.799 174.600 0.055 0.000 1.033 198 S CA 1.412 59.624 58.200 0.020 0.000 1.011 198 S CB -0.448 62.771 63.200 0.031 0.000 0.852 198 S HN 0.498 nan 8.310 nan 0.000 0.457 199 Y N 1.737 122.038 120.300 0.000 0.000 2.181 199 Y HA -0.037 4.515 4.550 0.002 0.000 0.288 199 Y C 1.924 177.837 175.900 0.020 0.000 1.146 199 Y CA 1.778 59.888 58.100 0.015 0.000 1.164 199 Y CB -0.360 38.123 38.460 0.038 0.000 0.982 199 Y HN 0.301 nan 8.280 nan 0.000 0.515 200 I N -0.281 120.356 120.570 0.113 0.000 2.226 200 I HA -0.327 3.845 4.170 0.002 0.000 0.245 200 I C 2.574 178.690 176.117 -0.001 0.000 1.100 200 I CA 1.408 62.738 61.300 0.050 0.000 1.374 200 I CB -0.438 37.611 38.000 0.082 0.000 1.057 200 I HN 0.166 nan 8.210 nan 0.000 0.413 201 R N 0.691 121.164 120.500 -0.044 0.000 2.073 201 R HA -0.109 4.232 4.340 0.002 0.000 0.234 201 R C 2.338 178.632 176.300 -0.010 0.000 1.134 201 R CA 1.281 57.376 56.100 -0.009 0.000 0.952 201 R CB -0.259 29.990 30.300 -0.085 0.000 0.850 201 R HN 0.335 nan 8.270 nan 0.000 0.433 202 R N 0.384 120.830 120.500 -0.090 0.000 2.328 202 R HA -0.049 4.293 4.340 0.002 0.000 0.207 202 R C 2.001 178.191 176.300 -0.184 0.000 1.056 202 R CA 1.278 57.304 56.100 -0.123 0.000 1.016 202 R CB -0.016 30.202 30.300 -0.136 0.000 0.872 202 R HN 0.243 nan 8.270 nan 0.000 0.471 203 S N -0.318 115.245 115.700 -0.229 0.000 2.548 203 S HA 0.027 4.499 4.470 0.002 0.000 0.215 203 S C 0.874 175.372 174.600 -0.169 0.000 0.976 203 S CA -0.330 57.724 58.200 -0.244 0.000 0.908 203 S CB 0.033 63.053 63.200 -0.300 0.000 0.781 203 S HN 0.185 nan 8.310 nan 0.000 0.519 204 M N 3.253 122.785 119.600 -0.113 0.000 2.268 204 M HA 0.240 4.722 4.480 0.002 0.000 0.349 204 M C 0.359 176.565 176.300 -0.157 0.000 1.485 204 M CA -0.021 55.190 55.300 -0.148 0.000 1.094 204 M CB 0.731 33.285 32.600 -0.077 0.000 1.843 204 M HN 0.331 nan 8.290 nan 0.000 0.460 205 S N 3.746 119.296 115.700 -0.250 0.000 2.655 205 S HA 0.163 4.635 4.470 0.002 0.000 0.265 205 S C 0.754 175.221 174.600 -0.223 0.000 1.240 205 S CA -0.381 57.674 58.200 -0.242 0.000 0.986 205 S CB 0.485 63.444 63.200 -0.401 0.000 0.985 205 S HN 0.750 nan 8.310 nan 0.000 0.562 206 Y N 0.620 120.880 120.300 -0.066 0.000 2.421 206 Y HA 0.084 4.635 4.550 0.002 0.000 0.292 206 Y C 1.476 177.363 175.900 -0.022 0.000 1.136 206 Y CA 1.200 59.278 58.100 -0.037 0.000 1.255 206 Y CB -0.723 37.727 38.460 -0.018 0.000 0.991 206 Y HN 0.644 nan 8.280 nan 0.000 0.552 207 D N -1.093 118.820 120.400 -0.811 0.000 2.340 207 D HA -0.048 4.593 4.640 0.002 0.000 0.220 207 D C 0.193 176.382 176.300 -0.184 0.000 1.039 207 D CA 0.454 54.220 54.000 -0.389 0.000 0.866 207 D CB -0.611 39.958 40.800 -0.384 0.000 0.913 207 D HN 0.427 nan 8.370 nan 0.000 0.523 208 N N -1.162 117.361 118.700 -0.296 0.000 2.984 208 N HA -0.094 4.647 4.740 0.002 0.000 0.227 208 N C 0.663 175.858 175.510 -0.525 0.000 0.903 208 N CA 1.179 54.058 53.050 -0.285 0.000 0.995 208 N CB -1.555 36.871 38.487 -0.101 0.000 1.065 208 N HN 0.492 nan 8.380 nan 0.000 0.585 209 G N -0.118 108.058 108.800 -1.039 0.000 2.535 209 G HA2 0.623 4.584 3.960 0.002 0.000 0.303 209 G HA3 0.623 4.584 3.960 0.002 0.000 0.303 209 G C -0.328 174.055 174.900 -0.862 0.000 1.237 209 G CA -0.364 43.814 45.100 -1.537 0.000 0.986 209 G HN 0.027 nan 8.290 nan 0.000 0.494 210 L N 0.222 121.017 121.223 -0.713 0.000 2.317 210 L HA 0.705 5.046 4.340 0.002 0.000 0.281 210 L C 0.774 177.451 176.870 -0.322 0.000 1.024 210 L CA -0.635 53.972 54.840 -0.388 0.000 0.810 210 L CB 1.181 43.100 42.059 -0.234 0.000 1.240 210 L HN 0.715 nan 8.230 nan 0.000 0.427 211 A N 2.033 124.716 122.820 -0.228 0.000 2.352 211 A HA 0.504 4.826 4.320 0.002 0.000 0.299 211 A C 0.774 178.299 177.584 -0.099 0.000 1.160 211 A CA -0.310 51.638 52.037 -0.149 0.000 0.933 211 A CB 0.639 19.561 19.000 -0.130 0.000 1.387 211 A HN 0.695 nan 8.150 nan 0.000 0.487 212 Q N -0.696 119.064 119.800 -0.066 0.000 2.224 212 Q HA 0.089 4.430 4.340 0.002 0.000 0.203 212 Q C 0.728 176.753 176.000 0.040 0.000 0.970 212 Q CA 1.395 57.182 55.803 -0.026 0.000 0.865 212 Q CB 0.054 28.764 28.738 -0.047 0.000 0.922 212 Q HN 0.896 nan 8.270 nan 0.000 0.445 213 G N -1.366 107.407 108.800 -0.045 0.000 2.576 213 G HA2 0.501 4.462 3.960 0.002 0.000 0.290 213 G HA3 0.501 4.462 3.960 0.002 0.000 0.290 213 G C -1.551 173.251 174.900 -0.162 0.000 1.442 213 G CA -0.383 44.646 45.100 -0.119 0.000 0.792 213 G HN 0.142 nan 8.290 nan 0.000 0.491 214 A N -0.801 121.894 122.820 -0.209 0.000 2.565 214 A HA 0.510 4.831 4.320 0.002 0.000 0.237 214 A C 1.809 179.359 177.584 -0.058 0.000 1.053 214 A CA 1.852 53.809 52.037 -0.132 0.000 0.755 214 A CB -0.370 18.565 19.000 -0.109 0.000 0.980 214 A HN 2.857 nan 8.150 nan 0.000 0.506 215 G N 0.765 109.543 108.800 -0.037 0.000 2.304 215 G HA2 -0.205 3.757 3.960 0.002 0.000 0.252 215 G HA3 -0.205 3.757 3.960 0.002 0.000 0.252 215 G C 0.203 175.111 174.900 0.013 0.000 1.014 215 G CA 0.491 45.593 45.100 0.004 0.000 0.619 215 G HN 0.793 nan 8.290 nan 0.000 0.525 216 L N 1.206 122.422 121.223 -0.012 0.000 2.475 216 L HA 0.479 4.821 4.340 0.002 0.000 0.253 216 L C 1.057 177.920 176.870 -0.012 0.000 1.198 216 L CA -0.587 54.250 54.840 -0.005 0.000 0.814 216 L CB 0.605 42.654 42.059 -0.017 0.000 1.134 216 L HN 0.467 nan 8.230 nan 0.000 0.478 217 E N 0.292 120.498 120.200 0.009 0.000 2.366 217 E HA 0.117 4.469 4.350 0.002 0.000 0.266 217 E C -0.352 176.230 176.600 -0.030 0.000 1.015 217 E CA -0.415 55.991 56.400 0.011 0.000 0.906 217 E CB 0.668 30.401 29.700 0.056 0.000 0.979 217 E HN 0.634 nan 8.360 nan 0.000 0.443 218 S N 4.450 120.076 115.700 -0.124 0.000 2.568 218 S HA 0.063 4.535 4.470 0.002 0.000 0.282 218 S C -0.179 174.396 174.600 -0.041 0.000 1.338 218 S CA -0.453 57.588 58.200 -0.266 0.000 1.045 218 S CB 0.887 63.675 63.200 -0.687 0.000 0.873 218 S HN 0.660 nan 8.310 nan 0.000 0.516 219 H N 0.343 119.301 119.070 -0.186 0.000 2.930 219 H HA 0.365 4.922 4.556 0.002 0.000 0.371 219 H C 1.149 176.523 175.328 0.076 0.000 1.169 219 H CA -0.034 56.027 56.048 0.021 0.000 1.157 219 H CB 1.677 31.416 29.762 -0.039 0.000 1.789 219 H HN 0.734 nan 8.280 nan 0.000 0.547 220 G N 1.645 110.384 108.800 -0.102 0.000 2.442 220 G HA2 -0.242 3.719 3.960 0.002 0.000 0.219 220 G HA3 -0.242 3.719 3.960 0.002 0.000 0.219 220 G C 1.453 176.455 174.900 0.171 0.000 1.141 220 G CA 0.857 46.023 45.100 0.110 0.000 0.763 220 G HN 0.649 nan 8.290 nan 0.000 0.554 221 G N 0.950 109.895 108.800 0.241 0.000 2.404 221 G HA2 -0.156 3.806 3.960 0.002 0.000 0.215 221 G HA3 -0.156 3.806 3.960 0.002 0.000 0.215 221 G C 2.206 177.036 174.900 -0.117 0.000 1.174 221 G CA 1.764 46.743 45.100 -0.202 0.000 0.780 221 G HN 0.609 nan 8.290 nan 0.000 0.537 222 S N 0.059 115.752 115.700 -0.012 0.000 2.428 222 S HA -0.074 4.397 4.470 0.002 0.000 0.230 222 S C 2.210 176.783 174.600 -0.044 0.000 1.014 222 S CA 1.727 59.895 58.200 -0.052 0.000 0.957 222 S CB -0.537 62.627 63.200 -0.060 0.000 0.784 222 S HN 0.269 nan 8.310 nan 0.000 0.499 223 T N 2.082 116.615 114.554 -0.036 0.000 2.777 223 T HA 0.018 4.370 4.350 0.002 0.000 0.266 223 T C 1.270 175.970 174.700 -0.000 0.000 1.040 223 T CA 1.335 63.395 62.100 -0.066 0.000 1.141 223 T CB -0.512 68.304 68.868 -0.087 0.000 0.868 223 T HN 0.499 nan 8.240 nan 0.000 0.444 224 F N 1.462 121.386 119.950 -0.044 0.000 2.102 224 F HA -0.159 4.369 4.527 0.002 0.000 0.298 224 F C 2.416 178.157 175.800 -0.098 0.000 1.105 224 F CA 0.726 58.700 58.000 -0.044 0.000 1.239 224 F CB -0.869 38.158 39.000 0.045 0.000 0.991 224 F HN 0.149 nan 8.300 nan 0.000 0.474 225 C N 1.003 120.169 119.300 -0.224 0.000 2.413 225 C HA -0.116 4.346 4.460 0.002 0.000 0.276 225 C C 3.108 178.006 174.990 -0.154 0.000 1.248 225 C CA 1.329 60.170 59.018 -0.295 0.000 1.742 225 C CB -1.960 25.745 27.740 -0.060 0.000 2.017 225 C HN 0.750 nan 8.230 nan 0.000 0.481 226 G N 0.557 109.312 108.800 -0.075 0.000 2.414 226 G HA2 -0.116 3.845 3.960 0.002 0.000 0.215 226 G HA3 -0.116 3.845 3.960 0.002 0.000 0.215 226 G C 1.380 176.281 174.900 0.001 0.000 1.188 226 G CA 0.753 45.861 45.100 0.013 0.000 0.783 226 G HN 0.358 nan 8.290 nan 0.000 0.537 227 I N 2.029 122.566 120.570 -0.055 0.000 2.179 227 I HA -0.129 4.042 4.170 0.002 0.000 0.242 227 I C 3.267 179.321 176.117 -0.105 0.000 1.088 227 I CA 1.247 62.527 61.300 -0.033 0.000 1.357 227 I CB -1.378 36.592 38.000 -0.049 0.000 1.051 227 I HN 0.261 nan 8.210 nan 0.000 0.409 228 A N 0.222 122.848 122.820 -0.324 0.000 1.933 228 A HA -0.166 4.155 4.320 0.002 0.000 0.218 228 A C 2.598 180.180 177.584 -0.003 0.000 1.175 228 A CA 2.003 53.869 52.037 -0.285 0.000 0.628 228 A CB -0.727 17.775 19.000 -0.831 0.000 0.814 228 A HN 0.413 nan 8.150 nan 0.000 0.444 229 S N -0.079 115.655 115.700 0.056 0.000 2.356 229 S HA -0.116 4.355 4.470 0.002 0.000 0.223 229 S C 1.827 176.480 174.600 0.089 0.000 1.032 229 S CA 1.521 59.803 58.200 0.137 0.000 1.005 229 S CB -0.473 62.817 63.200 0.150 0.000 0.867 229 S HN 0.526 nan 8.310 nan 0.000 0.449 230 L N 0.576 121.825 121.223 0.044 0.000 2.083 230 L HA -0.168 4.174 4.340 0.002 0.000 0.209 230 L C 2.564 179.441 176.870 0.012 0.000 1.083 230 L CA 0.841 55.687 54.840 0.009 0.000 0.752 230 L CB -0.719 41.348 42.059 0.014 0.000 0.899 230 L HN 0.430 nan 8.230 nan 0.000 0.433 231 C N -0.647 118.672 119.300 0.033 0.000 2.446 231 C HA -0.125 4.336 4.460 0.002 0.000 0.277 231 C C 2.642 177.676 174.990 0.074 0.000 1.275 231 C CA 0.097 59.143 59.018 0.047 0.000 1.727 231 C CB -0.673 27.094 27.740 0.045 0.000 2.010 231 C HN 0.389 nan 8.230 nan 0.000 0.486 232 L N 0.260 121.536 121.223 0.088 0.000 2.127 232 L HA -0.101 4.240 4.340 0.002 0.000 0.211 232 L C 2.338 179.386 176.870 0.297 0.000 1.089 232 L CA 1.834 56.767 54.840 0.156 0.000 0.757 232 L CB -0.715 41.447 42.059 0.172 0.000 0.899 232 L HN 0.370 nan 8.230 nan 0.000 0.434 233 M N -1.708 117.904 119.600 0.020 0.000 2.506 233 M HA 0.158 4.640 4.480 0.002 0.000 0.260 233 M C 1.215 177.385 176.300 -0.217 0.000 1.104 233 M CA 0.784 55.848 55.300 -0.395 0.000 1.112 233 M CB -0.118 32.222 32.600 -0.434 0.000 1.401 233 M HN 0.351 nan 8.290 nan 0.000 0.473 234 G N 2.128 110.899 108.800 -0.048 0.000 2.256 234 G HA2 -0.257 3.705 3.960 0.002 0.000 0.272 234 G HA3 -0.257 3.705 3.960 0.002 0.000 0.272 234 G C 0.201 175.068 174.900 -0.055 0.000 1.076 234 G CA 0.264 45.354 45.100 -0.017 0.000 0.882 234 G HN 0.556 nan 8.290 nan 0.000 0.497 235 K N -0.677 119.684 120.400 -0.065 0.000 2.619 235 K HA 0.356 4.677 4.320 0.002 0.000 0.201 235 K C 1.913 178.479 176.600 -0.057 0.000 1.090 235 K CA -0.527 55.714 56.287 -0.076 0.000 1.063 235 K CB 0.503 32.929 32.500 -0.123 0.000 0.810 235 K HN 0.314 nan 8.250 nan 0.000 0.506 236 L N 1.622 122.840 121.223 -0.009 0.000 1.971 236 L HA -0.236 4.106 4.340 0.002 0.000 0.215 236 L C 1.901 178.803 176.870 0.053 0.000 1.072 236 L CA 1.849 56.715 54.840 0.044 0.000 0.758 236 L CB -0.002 42.104 42.059 0.077 0.000 0.889 236 L HN 0.327 nan 8.230 nan 0.000 0.433 237 E N -0.296 119.930 120.200 0.042 0.000 2.118 237 E HA -0.317 4.035 4.350 0.002 0.000 0.195 237 E C 1.884 178.493 176.600 0.016 0.000 0.992 237 E CA 1.590 58.016 56.400 0.044 0.000 0.804 237 E CB -0.239 29.480 29.700 0.032 0.000 0.741 237 E HN 0.607 nan 8.360 nan 0.000 0.458 238 E N 0.653 120.841 120.200 -0.021 0.000 2.152 238 E HA -0.106 4.245 4.350 0.002 0.000 0.192 238 E C 2.014 178.560 176.600 -0.089 0.000 0.983 238 E CA 0.763 57.135 56.400 -0.047 0.000 0.818 238 E CB 0.329 29.993 29.700 -0.060 0.000 0.758 238 E HN 0.022 nan 8.360 nan 0.000 0.467 239 V N 0.252 120.071 119.914 -0.159 0.000 2.535 239 V HA 0.011 4.132 4.120 0.002 0.000 0.246 239 V C 0.670 176.528 176.094 -0.394 0.000 1.045 239 V CA 0.950 63.046 62.300 -0.341 0.000 1.058 239 V CB -0.155 31.341 31.823 -0.545 0.000 0.689 239 V HN 0.110 nan 8.190 nan 0.000 0.461 240 F N 0.491 120.431 119.950 -0.015 0.000 2.469 240 F HA 0.480 5.009 4.527 0.003 0.000 0.332 240 F C 0.877 176.673 175.800 -0.007 0.000 1.103 240 F CA -0.759 57.232 58.000 -0.014 0.000 0.979 240 F CB 1.578 40.569 39.000 -0.016 0.000 1.137 240 F HN -0.017 nan 8.300 nan 0.000 0.463 241 S N 1.129 116.954 115.700 0.207 0.000 2.617 241 S HA 0.047 4.518 4.470 0.002 0.000 0.259 241 S C 1.099 175.757 174.600 0.096 0.000 1.301 241 S CA -0.440 57.827 58.200 0.111 0.000 0.984 241 S CB 1.121 64.368 63.200 0.079 0.000 0.954 241 S HN 0.870 nan 8.310 nan 0.000 0.572 242 E N 0.628 120.865 120.200 0.062 0.000 2.110 242 E HA -0.202 4.150 4.350 0.002 0.000 0.193 242 E C 1.979 178.600 176.600 0.035 0.000 0.988 242 E CA 1.189 57.618 56.400 0.048 0.000 0.804 242 E CB -0.166 29.556 29.700 0.037 0.000 0.745 242 E HN 0.759 nan 8.360 nan 0.000 0.458 243 K N 0.544 120.963 120.400 0.032 0.000 2.057 243 K HA -0.198 4.124 4.320 0.002 0.000 0.207 243 K C 1.965 178.569 176.600 0.005 0.000 1.049 243 K CA 1.690 57.989 56.287 0.019 0.000 0.931 243 K CB 0.032 32.545 32.500 0.021 0.000 0.714 243 K HN 0.120 nan 8.250 nan 0.000 0.440 244 E N 0.571 120.779 120.200 0.014 0.000 2.051 244 E HA -0.184 4.167 4.350 0.002 0.000 0.192 244 E C 2.086 178.615 176.600 -0.119 0.000 0.991 244 E CA 1.289 57.665 56.400 -0.040 0.000 0.799 244 E CB -0.068 29.658 29.700 0.045 0.000 0.748 244 E HN 0.280 nan 8.360 nan 0.000 0.449 245 L N 1.253 122.443 121.223 -0.055 0.000 2.131 245 L HA -0.193 4.148 4.340 0.002 0.000 0.210 245 L C 2.032 178.880 176.870 -0.036 0.000 1.092 245 L CA 0.605 55.407 54.840 -0.064 0.000 0.759 245 L CB -0.372 41.701 42.059 0.023 0.000 0.903 245 L HN 0.153 nan 8.230 nan 0.000 0.435 246 N N 0.237 118.930 118.700 -0.012 0.000 2.188 246 N HA -0.133 4.609 4.740 0.002 0.000 0.184 246 N C 1.914 177.424 175.510 -0.000 0.000 1.018 246 N CA 1.118 54.170 53.050 0.004 0.000 0.858 246 N CB -0.152 38.339 38.487 0.007 0.000 0.989 246 N HN 0.321 nan 8.380 nan 0.000 0.426 247 R N 0.400 120.887 120.500 -0.022 0.000 2.092 247 R HA 0.096 4.437 4.340 0.002 0.000 0.231 247 R C 2.225 178.523 176.300 -0.002 0.000 1.119 247 R CA 0.746 56.838 56.100 -0.014 0.000 0.970 247 R CB -0.220 30.056 30.300 -0.040 0.000 0.864 247 R HN 0.236 nan 8.270 nan 0.000 0.440 248 I N 1.010 121.535 120.570 -0.074 0.000 2.202 248 I HA -0.271 3.900 4.170 0.002 0.000 0.242 248 I C 2.075 178.235 176.117 0.072 0.000 1.091 248 I CA 1.402 62.662 61.300 -0.066 0.000 1.368 248 I CB -0.232 37.629 38.000 -0.232 0.000 1.058 248 I HN 0.114 nan 8.210 nan 0.000 0.410 249 K N 0.438 120.867 120.400 0.047 0.000 2.063 249 K HA -0.253 4.068 4.320 0.002 0.000 0.208 249 K C 2.253 178.915 176.600 0.104 0.000 1.048 249 K CA 1.524 57.863 56.287 0.087 0.000 0.928 249 K CB -0.244 32.300 32.500 0.072 0.000 0.713 249 K HN 0.059 nan 8.250 nan 0.000 0.442 250 R N 0.518 121.068 120.500 0.083 0.000 2.083 250 R HA -0.187 4.155 4.340 0.002 0.000 0.237 250 R C 1.852 178.204 176.300 0.086 0.000 1.137 250 R CA 1.715 57.855 56.100 0.066 0.000 0.951 250 R CB -0.802 29.528 30.300 0.049 0.000 0.851 250 R HN 0.404 nan 8.270 nan 0.000 0.434 251 W N -0.230 121.047 121.300 -0.039 0.000 2.358 251 W HA -0.220 4.442 4.660 0.002 0.000 0.303 251 W C 2.018 178.530 176.519 -0.011 0.000 1.208 251 W CA 1.717 59.036 57.345 -0.044 0.000 1.274 251 W CB -0.501 28.908 29.460 -0.085 0.000 1.138 251 W HN 0.157 nan 8.180 nan 0.000 0.515 252 C N -0.325 119.150 119.300 0.292 0.000 2.453 252 C HA -0.161 4.300 4.460 0.002 0.000 0.277 252 C C 2.657 177.683 174.990 0.059 0.000 1.262 252 C CA 1.104 60.238 59.018 0.193 0.000 1.718 252 C CB -1.492 26.403 27.740 0.258 0.000 2.031 252 C HN 0.435 nan 8.230 nan 0.000 0.480 253 I N 0.488 121.103 120.570 0.075 0.000 2.756 253 I HA -0.126 4.046 4.170 0.002 0.000 0.262 253 I C 1.993 178.082 176.117 -0.046 0.000 1.225 253 I CA 1.061 62.405 61.300 0.074 0.000 1.472 253 I CB -0.060 37.990 38.000 0.084 0.000 1.094 253 I HN 0.253 nan 8.210 nan 0.000 0.454 254 M N -0.242 119.273 119.600 -0.141 0.000 2.619 254 M HA -0.006 4.475 4.480 0.002 0.000 0.251 254 M C 1.699 177.822 176.300 -0.295 0.000 1.106 254 M CA 0.827 55.997 55.300 -0.217 0.000 1.086 254 M CB -0.846 31.605 32.600 -0.249 0.000 1.465 254 M HN 0.148 nan 8.290 nan 0.000 0.506 255 R N 0.318 120.648 120.500 -0.283 0.000 2.235 255 R HA 0.036 4.378 4.340 0.002 0.000 0.213 255 R C 0.882 176.895 176.300 -0.478 0.000 1.059 255 R CA 0.202 56.131 56.100 -0.284 0.000 0.997 255 R CB -0.595 29.669 30.300 -0.059 0.000 0.884 255 R HN 0.538 nan 8.270 nan 0.000 0.462 256 Q N 1.075 120.584 119.800 -0.485 0.000 2.288 256 Q HA 0.002 4.343 4.340 0.002 0.000 0.258 256 Q C 0.190 175.843 176.000 -0.578 0.000 0.957 256 Q CA 0.027 55.328 55.803 -0.836 0.000 0.919 256 Q CB 0.889 29.074 28.738 -0.921 0.000 1.185 256 Q HN -0.009 nan 8.270 nan 0.000 0.408 257 Q N 2.630 122.093 119.800 -0.561 0.000 2.471 257 Q HA 0.116 4.457 4.340 0.002 0.000 0.241 257 Q C 0.171 176.001 176.000 -0.284 0.000 0.886 257 Q CA 1.286 56.858 55.803 -0.385 0.000 0.953 257 Q CB 0.644 29.155 28.738 -0.379 0.000 1.108 257 Q HN 0.861 nan 8.270 nan 0.000 0.575 258 N N -0.974 117.539 118.700 -0.313 0.000 2.529 258 N HA 0.046 4.788 4.740 0.002 0.000 0.328 258 N C 0.777 176.164 175.510 -0.205 0.000 0.606 258 N CA 0.397 53.342 53.050 -0.176 0.000 1.182 258 N CB -0.268 38.179 38.487 -0.066 0.000 1.946 258 N HN 0.095 nan 8.380 nan 0.000 1.584 259 G N -0.972 107.647 108.800 -0.301 0.000 2.641 259 G HA2 0.573 4.534 3.960 0.002 0.000 0.239 259 G HA3 0.573 4.534 3.960 0.002 0.000 0.239 259 G C -1.430 173.275 174.900 -0.325 0.000 1.402 259 G CA -0.302 44.665 45.100 -0.221 0.000 1.046 259 G HN 0.128 nan 8.290 nan 0.000 0.565 260 Y N -0.688 119.554 120.300 -0.097 0.000 2.485 260 Y HA 0.447 4.999 4.550 0.003 0.000 0.345 260 Y C 0.636 176.585 175.900 0.082 0.000 0.998 260 Y CA -0.870 57.204 58.100 -0.044 0.000 1.059 260 Y CB 1.722 40.226 38.460 0.073 0.000 1.234 260 Y HN 0.724 nan 8.280 nan 0.000 0.461 261 H N -1.494 117.585 119.070 0.014 0.000 2.615 261 H HA 0.604 5.161 4.556 0.002 0.000 0.346 261 H C 0.533 175.482 175.328 -0.633 0.000 1.200 261 H CA -0.842 55.129 56.048 -0.130 0.000 1.264 261 H CB 1.933 31.618 29.762 -0.129 0.000 1.699 261 H HN 0.816 nan 8.280 nan 0.000 0.567 262 G N 0.174 108.354 108.800 -1.033 0.000 2.551 262 G HA2 0.063 4.024 3.960 0.002 0.000 0.216 262 G HA3 0.063 4.024 3.960 0.002 0.000 0.216 262 G C 0.217 174.561 174.900 -0.927 0.000 1.137 262 G CA -0.177 43.994 45.100 -1.549 0.000 0.798 262 G HN 0.762 nan 8.290 nan 0.000 0.536 263 R N -1.444 118.595 120.500 -0.768 0.000 2.664 263 R HA 0.375 4.717 4.340 0.002 0.000 0.266 263 R C -3.491 172.312 176.300 -0.828 0.000 1.046 263 R CA -2.013 53.771 56.100 -0.527 0.000 0.885 263 R CB 0.244 30.431 30.300 -0.187 0.000 1.254 263 R HN -0.243 nan 8.270 nan 0.000 0.465 264 P HA -0.088 nan 4.420 nan 0.000 0.263 264 P C -0.525 176.632 177.300 -0.239 0.000 1.168 264 P CA 0.485 63.392 63.100 -0.322 0.000 0.759 264 P CB 0.218 31.850 31.700 -0.114 0.000 0.782 265 N N -0.566 118.072 118.700 -0.104 0.000 2.741 265 N HA -0.173 4.569 4.740 0.002 0.000 0.250 265 N C -0.357 175.123 175.510 -0.050 0.000 1.115 265 N CA 1.307 54.335 53.050 -0.037 0.000 0.724 265 N CB -0.753 37.721 38.487 -0.022 0.000 1.090 265 N HN 0.499 nan 8.380 nan 0.000 0.558 266 K N 0.389 120.719 120.400 -0.116 0.000 2.267 266 K HA 0.488 4.809 4.320 0.002 0.000 0.246 266 K C -2.244 174.406 176.600 0.084 0.000 0.954 266 K CA -1.461 54.802 56.287 -0.040 0.000 0.824 266 K CB 2.038 34.479 32.500 -0.097 0.000 1.167 266 K HN -0.106 nan 8.250 nan 0.000 0.431 267 P HA -0.002 nan 4.420 nan 0.000 0.269 267 P C 0.189 177.640 177.300 0.252 0.000 1.215 267 P CA -0.419 62.747 63.100 0.110 0.000 0.780 267 P CB 0.519 32.203 31.700 -0.025 0.000 0.898 268 V N -0.699 119.306 119.914 0.152 0.000 3.051 268 V HA 0.418 4.539 4.120 0.002 0.000 0.306 268 V C -0.085 176.264 176.094 0.425 0.000 1.083 268 V CA -0.029 62.365 62.300 0.158 0.000 1.104 268 V CB 0.696 32.357 31.823 -0.270 0.000 1.027 268 V HN 0.634 nan 8.190 nan 0.000 0.483 269 D N 1.741 122.439 120.400 0.496 0.000 2.970 269 D HA 0.317 4.959 4.640 0.002 0.000 0.230 269 D C 0.771 177.326 176.300 0.426 0.000 1.276 269 D CA 0.029 54.342 54.000 0.522 0.000 0.910 269 D CB 2.181 43.266 40.800 0.475 0.000 1.590 269 D HN 0.637 nan 8.370 nan 0.000 0.551 270 T N 1.873 116.732 114.554 0.507 0.000 2.680 270 T HA -0.238 4.113 4.350 0.002 0.000 0.268 270 T C 2.010 176.791 174.700 0.136 0.000 1.033 270 T CA 2.367 64.701 62.100 0.390 0.000 1.152 270 T CB -0.640 68.413 68.868 0.307 0.000 0.859 270 T HN 0.779 nan 8.240 nan 0.000 0.452 271 C N 0.420 119.729 119.300 0.016 0.000 2.410 271 C HA -0.064 4.397 4.460 0.002 0.000 0.281 271 C C 2.214 176.978 174.990 -0.377 0.000 1.318 271 C CA -0.146 58.678 59.018 -0.323 0.000 1.776 271 C CB -2.063 25.363 27.740 -0.523 0.000 1.942 271 C HN 0.501 nan 8.230 nan 0.000 0.508 272 Y N 2.018 122.402 120.300 0.140 0.000 2.509 272 Y HA 0.008 4.559 4.550 0.002 0.000 0.293 272 Y C 2.849 178.681 175.900 -0.114 0.000 1.133 272 Y CA 1.219 59.399 58.100 0.133 0.000 1.283 272 Y CB -0.865 37.729 38.460 0.224 0.000 1.001 272 Y HN 0.346 nan 8.280 nan 0.000 0.555 273 S N -0.372 115.331 115.700 0.006 0.000 2.419 273 S HA -0.174 4.297 4.470 0.002 0.000 0.233 273 S C 1.708 176.103 174.600 -0.342 0.000 1.016 273 S CA 1.277 59.380 58.200 -0.162 0.000 0.974 273 S CB -0.406 62.805 63.200 0.018 0.000 0.786 273 S HN 0.548 nan 8.310 nan 0.000 0.492 274 F N 0.048 119.712 119.950 -0.478 0.000 2.315 274 F HA 0.198 4.726 4.527 0.002 0.000 0.284 274 F C 1.617 177.061 175.800 -0.594 0.000 1.049 274 F CA 0.097 57.732 58.000 -0.608 0.000 1.323 274 F CB -0.653 37.910 39.000 -0.729 0.000 1.113 274 F HN 0.163 nan 8.300 nan 0.000 0.544 275 W N 0.488 121.433 121.300 -0.591 0.000 2.301 275 W HA -0.242 4.419 4.660 0.002 0.000 0.325 275 W C 2.352 178.647 176.519 -0.374 0.000 1.250 275 W CA 1.663 58.651 57.345 -0.595 0.000 1.261 275 W CB -0.958 28.399 29.460 -0.172 0.000 1.157 275 W HN -0.166 nan 8.180 nan 0.000 0.473 276 V N 0.274 120.187 119.914 -0.001 0.000 2.346 276 V HA -0.100 4.021 4.120 0.002 0.000 0.244 276 V C 2.379 178.306 176.094 -0.278 0.000 1.037 276 V CA 1.935 64.198 62.300 -0.060 0.000 1.029 276 V CB -1.614 30.195 31.823 -0.023 0.000 0.663 276 V HN 0.386 nan 8.190 nan 0.000 0.454 277 G N 0.102 108.549 108.800 -0.588 0.000 2.440 277 G HA2 -0.258 3.703 3.960 0.002 0.000 0.218 277 G HA3 -0.258 3.703 3.960 0.002 0.000 0.218 277 G C 1.742 176.222 174.900 -0.699 0.000 1.154 277 G CA 1.181 45.875 45.100 -0.677 0.000 0.767 277 G HN 0.604 nan 8.290 nan 0.000 0.552 278 A N 0.060 122.428 122.820 -0.752 0.000 1.969 278 A HA 0.030 4.352 4.320 0.002 0.000 0.218 278 A C 2.523 179.984 177.584 -0.205 0.000 1.169 278 A CA 2.351 54.015 52.037 -0.622 0.000 0.635 278 A CB -0.726 17.584 19.000 -1.149 0.000 0.810 278 A HN 0.312 nan 8.150 nan 0.000 0.445 279 T N 0.488 114.999 114.554 -0.072 0.000 2.777 279 T HA -0.053 4.299 4.350 0.002 0.000 0.266 279 T C 1.801 176.519 174.700 0.030 0.000 1.040 279 T CA 1.372 63.502 62.100 0.051 0.000 1.141 279 T CB -0.365 68.574 68.868 0.118 0.000 0.868 279 T HN 0.371 nan 8.240 nan 0.000 0.444 280 L N 0.715 121.957 121.223 0.033 0.000 2.083 280 L HA -0.115 4.226 4.340 0.002 0.000 0.209 280 L C 2.629 179.574 176.870 0.124 0.000 1.083 280 L CA 1.197 56.117 54.840 0.133 0.000 0.752 280 L CB -0.440 41.788 42.059 0.282 0.000 0.899 280 L HN 0.176 nan 8.230 nan 0.000 0.433 281 K N 0.888 121.294 120.400 0.011 0.000 2.057 281 K HA -0.150 4.171 4.320 0.002 0.000 0.207 281 K C 1.944 178.553 176.600 0.016 0.000 1.049 281 K CA 1.531 57.822 56.287 0.007 0.000 0.931 281 K CB -0.352 32.048 32.500 -0.167 0.000 0.714 281 K HN 0.178 nan 8.250 nan 0.000 0.440 282 L N 0.294 121.518 121.223 0.001 0.000 2.191 282 L HA -0.079 4.263 4.340 0.002 0.000 0.212 282 L C 1.737 178.631 176.870 0.039 0.000 1.103 282 L CA 0.782 55.632 54.840 0.017 0.000 0.769 282 L CB -0.232 41.834 42.059 0.013 0.000 0.908 282 L HN 0.172 nan 8.230 nan 0.000 0.438 283 L N -0.662 120.594 121.223 0.056 0.000 2.611 283 L HA 0.037 4.378 4.340 0.002 0.000 0.229 283 L C 0.552 177.474 176.870 0.086 0.000 1.137 283 L CA -0.031 54.851 54.840 0.071 0.000 0.901 283 L CB -0.153 41.952 42.059 0.077 0.000 1.098 283 L HN 0.148 nan 8.230 nan 0.000 0.456 284 K N 0.351 120.798 120.400 0.079 0.000 3.069 284 K HA -0.199 4.122 4.320 0.002 0.000 0.267 284 K C 0.575 177.223 176.600 0.080 0.000 1.082 284 K CA 1.109 57.439 56.287 0.072 0.000 0.782 284 K CB -1.477 31.061 32.500 0.064 0.000 1.230 284 K HN 0.639 nan 8.250 nan 0.000 0.488 285 I N -4.685 115.960 120.570 0.125 0.000 4.160 285 I HA 0.228 4.399 4.170 0.002 0.000 0.325 285 I C 1.214 177.415 176.117 0.140 0.000 1.455 285 I CA -0.684 60.710 61.300 0.157 0.000 1.142 285 I CB 0.153 38.338 38.000 0.308 0.000 1.262 285 I HN -0.009 nan 8.210 nan 0.000 0.483 286 F N 3.391 123.351 119.950 0.017 0.000 2.269 286 F HA -0.170 4.359 4.527 0.002 0.000 0.301 286 F C 2.534 178.414 175.800 0.133 0.000 1.082 286 F CA 2.281 60.328 58.000 0.078 0.000 1.360 286 F CB -0.078 38.942 39.000 0.034 0.000 1.041 286 F HN 0.380 nan 8.300 nan 0.000 0.512 287 Q N -1.279 118.435 119.800 -0.143 0.000 2.291 287 Q HA -0.246 4.096 4.340 0.002 0.000 0.206 287 Q C 1.115 176.832 176.000 -0.472 0.000 0.976 287 Q CA 1.886 57.474 55.803 -0.358 0.000 0.875 287 Q CB -1.069 27.363 28.738 -0.510 0.000 0.927 287 Q HN 0.615 nan 8.270 nan 0.000 0.450 288 Y N 2.181 122.425 120.300 -0.094 0.000 2.461 288 Y HA 0.129 4.680 4.550 0.002 0.000 0.277 288 Y C 1.125 176.962 175.900 -0.105 0.000 1.182 288 Y CA -0.128 57.910 58.100 -0.103 0.000 1.276 288 Y CB 0.471 38.902 38.460 -0.047 0.000 1.087 288 Y HN 0.165 nan 8.280 nan 0.000 0.519 289 T N -1.937 112.602 114.554 -0.025 0.000 2.824 289 T HA 0.084 4.435 4.350 0.002 0.000 0.277 289 T C 0.041 174.746 174.700 0.008 0.000 0.975 289 T CA -0.982 61.118 62.100 0.001 0.000 0.966 289 T CB 1.225 70.086 68.868 -0.011 0.000 1.054 289 T HN 0.088 nan 8.240 nan 0.000 0.533 290 N N 0.521 119.247 118.700 0.044 0.000 2.437 290 N HA 0.161 4.903 4.740 0.002 0.000 0.243 290 N C 0.312 175.957 175.510 0.224 0.000 1.041 290 N CA -0.533 52.553 53.050 0.060 0.000 0.940 290 N CB -0.105 38.381 38.487 -0.002 0.000 1.133 290 N HN 0.712 nan 8.380 nan 0.000 0.506 291 F N 1.453 121.349 119.950 -0.090 0.000 2.113 291 F HA -0.120 4.408 4.527 0.002 0.000 0.297 291 F C 2.329 178.136 175.800 0.011 0.000 1.103 291 F CA 0.512 58.486 58.000 -0.043 0.000 1.248 291 F CB 0.216 39.184 39.000 -0.054 0.000 0.999 291 F HN 0.559 nan 8.300 nan 0.000 0.475 292 E N 1.274 121.602 120.200 0.213 0.000 2.058 292 E HA -0.256 4.095 4.350 0.002 0.000 0.194 292 E C 1.980 178.644 176.600 0.107 0.000 0.997 292 E CA 1.473 57.951 56.400 0.130 0.000 0.801 292 E CB -0.069 29.681 29.700 0.084 0.000 0.746 292 E HN 0.372 nan 8.360 nan 0.000 0.450 293 K N 0.189 120.641 120.400 0.088 0.000 2.148 293 K HA -0.146 4.175 4.320 0.002 0.000 0.204 293 K C 2.086 178.755 176.600 0.114 0.000 1.050 293 K CA 1.226 57.557 56.287 0.075 0.000 0.942 293 K CB -0.180 32.332 32.500 0.021 0.000 0.724 293 K HN 0.076 nan 8.250 nan 0.000 0.446 294 N N 1.626 120.401 118.700 0.124 0.000 2.106 294 N HA -0.173 4.569 4.740 0.002 0.000 0.188 294 N C 1.735 177.360 175.510 0.191 0.000 1.029 294 N CA 1.335 54.498 53.050 0.189 0.000 0.848 294 N CB -0.025 38.616 38.487 0.257 0.000 1.007 294 N HN 0.050 nan 8.380 nan 0.000 0.423 295 R N 0.166 120.743 120.500 0.127 0.000 2.083 295 R HA -0.066 4.275 4.340 0.002 0.000 0.237 295 R C 1.564 177.931 176.300 0.113 0.000 1.137 295 R CA 1.656 57.811 56.100 0.091 0.000 0.951 295 R CB -0.267 30.075 30.300 0.070 0.000 0.851 295 R HN 0.287 nan 8.270 nan 0.000 0.434 296 N N -0.142 118.630 118.700 0.120 0.000 2.104 296 N HA -0.230 4.512 4.740 0.002 0.000 0.190 296 N C 1.526 177.102 175.510 0.110 0.000 1.024 296 N CA 1.462 54.576 53.050 0.107 0.000 0.853 296 N CB -0.592 37.955 38.487 0.099 0.000 1.008 296 N HN 0.327 nan 8.380 nan 0.000 0.424 297 Y N 1.778 122.129 120.300 0.086 0.000 2.114 297 Y HA -0.077 4.474 4.550 0.002 0.000 0.284 297 Y C 2.295 178.278 175.900 0.138 0.000 1.143 297 Y CA 1.312 59.475 58.100 0.104 0.000 1.135 297 Y CB -0.488 38.033 38.460 0.101 0.000 0.980 297 Y HN -0.045 nan 8.280 nan 0.000 0.499 298 I N -0.033 120.601 120.570 0.106 0.000 2.118 298 I HA -0.389 3.782 4.170 0.002 0.000 0.241 298 I C 2.346 178.536 176.117 0.122 0.000 1.070 298 I CA 1.750 63.085 61.300 0.058 0.000 1.327 298 I CB -0.622 37.387 38.000 0.015 0.000 1.034 298 I HN 0.279 nan 8.210 nan 0.000 0.405 299 L N 0.519 121.833 121.223 0.152 0.000 2.191 299 L HA -0.170 4.171 4.340 0.002 0.000 0.212 299 L C 2.666 179.582 176.870 0.075 0.000 1.103 299 L CA 1.458 56.428 54.840 0.217 0.000 0.769 299 L CB -0.634 41.529 42.059 0.173 0.000 0.908 299 L HN 0.401 nan 8.230 nan 0.000 0.438 300 S N -1.607 114.063 115.700 -0.050 0.000 2.515 300 S HA -0.109 4.362 4.470 0.002 0.000 0.231 300 S C 1.697 176.229 174.600 -0.114 0.000 0.987 300 S CA 0.994 59.133 58.200 -0.100 0.000 0.936 300 S CB -0.563 62.545 63.200 -0.152 0.000 0.766 300 S HN 0.548 nan 8.310 nan 0.000 0.528 301 T N -1.625 112.873 114.554 -0.094 0.000 3.105 301 T HA 0.248 4.599 4.350 0.002 0.000 0.253 301 T C 0.314 175.025 174.700 0.019 0.000 1.047 301 T CA -0.520 61.571 62.100 -0.016 0.000 0.944 301 T CB -0.251 68.629 68.868 0.021 0.000 1.016 301 T HN 0.482 nan 8.240 nan 0.000 0.544 302 Q N 1.693 121.454 119.800 -0.065 0.000 2.304 302 Q HA 0.116 4.457 4.340 0.002 0.000 0.260 302 Q C -0.857 174.970 176.000 -0.288 0.000 0.965 302 Q CA -0.385 55.168 55.803 -0.416 0.000 0.898 302 Q CB 0.566 29.088 28.738 -0.359 0.000 1.196 302 Q HN 0.249 nan 8.270 nan 0.000 0.402 303 D N 3.884 124.077 120.400 -0.344 0.000 2.411 303 D HA 0.086 4.728 4.640 0.002 0.000 0.225 303 D C 0.335 176.489 176.300 -0.243 0.000 1.156 303 D CA -0.010 53.859 54.000 -0.219 0.000 0.874 303 D CB 0.623 41.314 40.800 -0.182 0.000 1.034 303 D HN 0.611 nan 8.370 nan 0.000 0.502 304 R N 2.631 123.019 120.500 -0.186 0.000 2.285 304 R HA -0.036 4.306 4.340 0.002 0.000 0.213 304 R C 1.555 177.758 176.300 -0.162 0.000 1.068 304 R CA 0.213 56.200 56.100 -0.189 0.000 1.004 304 R CB 0.432 30.652 30.300 -0.133 0.000 0.873 304 R HN 0.445 nan 8.270 nan 0.000 0.467 305 L N 0.349 121.497 121.223 -0.124 0.000 2.262 305 L HA 0.016 4.357 4.340 0.002 0.000 0.197 305 L C 1.987 178.804 176.870 -0.089 0.000 1.073 305 L CA 1.375 56.160 54.840 -0.092 0.000 0.800 305 L CB -0.313 41.712 42.059 -0.056 0.000 0.987 305 L HN 0.085 nan 8.230 nan 0.000 0.470 306 V N -1.339 118.533 119.914 -0.070 0.000 3.590 306 V HA 0.472 4.594 4.120 0.002 0.000 0.265 306 V C 0.871 176.978 176.094 0.022 0.000 1.239 306 V CA 0.620 62.917 62.300 -0.005 0.000 1.117 306 V CB -0.282 31.575 31.823 0.058 0.000 0.818 306 V HN 0.622 nan 8.190 nan 0.000 0.451 307 G N -0.700 107.996 108.800 -0.174 0.000 2.710 307 G HA2 0.397 4.358 3.960 0.002 0.000 0.668 307 G HA3 0.397 4.358 3.960 0.002 0.000 0.668 307 G C 0.568 175.044 174.900 -0.707 0.000 1.320 307 G CA -0.286 44.607 45.100 -0.346 0.000 0.860 307 G HN 2.434 nan 8.290 nan 0.000 0.538 308 G N -2.027 106.274 108.800 -0.832 0.000 0.000 308 G HA2 0.349 4.310 3.960 0.002 0.000 0.000 308 G HA3 0.349 4.310 3.960 0.002 0.000 0.000 308 G C -0.379 173.998 174.900 -0.872 0.000 0.000 308 G CA 0.361 44.615 45.100 -1.410 0.000 0.000 308 G HN 1.825 nan 8.290 nan 0.000 0.000 309 F N -0.065 119.594 119.950 -0.484 0.000 2.593 309 F HA 0.828 5.357 4.527 0.002 0.000 0.320 309 F C 0.828 176.554 175.800 -0.123 0.000 1.060 309 F CA 0.050 57.917 58.000 -0.222 0.000 0.940 309 F CB 2.090 40.995 39.000 -0.159 0.000 1.268 309 F HN 0.997 nan 8.300 nan 0.000 0.475 310 A N 1.149 124.032 122.820 0.105 0.000 2.309 310 A HA 0.538 4.859 4.320 0.002 0.000 0.317 310 A C 0.813 178.335 177.584 -0.104 0.000 1.134 310 A CA -0.615 51.404 52.037 -0.031 0.000 0.866 310 A CB 1.312 20.296 19.000 -0.027 0.000 1.329 310 A HN 0.867 nan 8.150 nan 0.000 0.477 311 K N -0.944 119.158 120.400 -0.496 0.000 2.103 311 K HA -0.014 4.308 4.320 0.002 0.000 0.204 311 K C -0.458 176.094 176.600 -0.079 0.000 1.052 311 K CA 0.692 56.662 56.287 -0.527 0.000 0.945 311 K CB 0.006 31.818 32.500 -1.146 0.000 0.722 311 K HN 0.594 nan 8.250 nan 0.000 0.443 312 W N 1.735 123.081 121.300 0.077 0.000 2.882 312 W HA 0.407 5.069 4.660 0.003 0.000 0.345 312 W C -2.637 173.901 176.519 0.031 0.000 1.125 312 W CA -3.186 54.240 57.345 0.135 0.000 1.167 312 W CB 0.128 29.661 29.460 0.122 0.000 1.431 312 W HN -0.191 nan 8.180 nan 0.000 0.543 313 P HA -0.012 nan 4.420 nan 0.000 0.269 313 P C -0.119 177.247 177.300 0.109 0.000 1.209 313 P CA 0.581 63.734 63.100 0.089 0.000 0.776 313 P CB 0.748 32.467 31.700 0.032 0.000 0.876 314 D N -1.931 118.505 120.400 0.061 0.000 2.870 314 D HA -0.137 4.505 4.640 0.002 0.000 0.228 314 D C 0.002 176.338 176.300 0.060 0.000 1.147 314 D CA 1.212 55.245 54.000 0.054 0.000 0.757 314 D CB -1.783 39.044 40.800 0.045 0.000 1.091 314 D HN 0.352 nan 8.370 nan 0.000 0.429 315 S N -1.719 114.026 115.700 0.076 0.000 2.638 315 S HA 0.450 4.921 4.470 0.002 0.000 0.302 315 S C -0.434 174.210 174.600 0.074 0.000 1.096 315 S CA -0.602 57.623 58.200 0.042 0.000 0.953 315 S CB 1.173 64.435 63.200 0.102 0.000 1.107 315 S HN 0.218 nan 8.310 nan 0.000 0.503 316 H N 2.389 121.476 119.070 0.028 0.000 2.683 316 H HA 0.281 4.838 4.556 0.002 0.000 0.339 316 H C -1.897 173.443 175.328 0.020 0.000 1.081 316 H CA -1.546 54.522 56.048 0.034 0.000 1.432 316 H CB 0.673 30.473 29.762 0.064 0.000 1.462 316 H HN 0.439 nan 8.280 nan 0.000 0.557 317 P HA 0.058 nan 4.420 nan 0.000 0.276 317 P C -1.043 176.390 177.300 0.222 0.000 1.244 317 P CA -0.350 62.797 63.100 0.078 0.000 0.801 317 P CB 1.430 33.069 31.700 -0.101 0.000 1.006 318 D N -1.366 119.182 120.400 0.246 0.000 2.583 318 D HA 0.453 5.094 4.640 0.002 0.000 0.248 318 D C 0.828 177.359 176.300 0.386 0.000 1.209 318 D CA -0.976 53.237 54.000 0.355 0.000 0.848 318 D CB 0.469 41.444 40.800 0.292 0.000 1.431 318 D HN 0.165 nan 8.370 nan 0.000 0.436 319 A N 0.499 123.553 122.820 0.389 0.000 1.908 319 A HA -0.150 4.172 4.320 0.002 0.000 0.218 319 A C 1.983 179.584 177.584 0.028 0.000 1.181 319 A CA 1.672 53.948 52.037 0.398 0.000 0.627 319 A CB -0.981 18.254 19.000 0.393 0.000 0.818 319 A HN 0.652 nan 8.150 nan 0.000 0.445 320 L N -1.585 119.509 121.223 -0.216 0.000 2.027 320 L HA -0.188 4.154 4.340 0.002 0.000 0.206 320 L C 2.444 179.040 176.870 -0.456 0.000 1.074 320 L CA 2.161 56.504 54.840 -0.829 0.000 0.745 320 L CB -0.361 41.466 42.059 -0.387 0.000 0.898 320 L HN 0.533 nan 8.230 nan 0.000 0.433 321 H N -0.680 118.339 119.070 -0.085 0.000 2.495 321 H HA 0.052 4.609 4.556 0.003 0.000 0.287 321 H C 2.110 177.407 175.328 -0.050 0.000 1.033 321 H CA 0.983 57.011 56.048 -0.032 0.000 1.307 321 H CB -0.076 29.687 29.762 0.001 0.000 1.401 321 H HN 0.511 nan 8.280 nan 0.000 0.555 322 A N 0.152 123.019 122.820 0.078 0.000 1.872 322 A HA -0.194 4.128 4.320 0.002 0.000 0.214 322 A C 2.047 179.689 177.584 0.097 0.000 1.187 322 A CA 1.327 53.427 52.037 0.104 0.000 0.614 322 A CB -0.855 18.087 19.000 -0.098 0.000 0.826 322 A HN 0.507 nan 8.150 nan 0.000 0.442 323 Y N -0.447 119.793 120.300 -0.100 0.000 2.145 323 Y HA -0.170 4.382 4.550 0.002 0.000 0.286 323 Y C 1.895 177.440 175.900 -0.591 0.000 1.145 323 Y CA 1.679 59.565 58.100 -0.357 0.000 1.148 323 Y CB -0.558 37.472 38.460 -0.716 0.000 0.981 323 Y HN 0.288 nan 8.280 nan 0.000 0.507 324 F N -0.423 119.163 119.950 -0.606 0.000 2.325 324 F HA -0.003 4.525 4.527 0.002 0.000 0.299 324 F C 2.530 177.952 175.800 -0.631 0.000 1.090 324 F CA 0.677 58.206 58.000 -0.786 0.000 1.392 324 F CB -0.583 37.970 39.000 -0.746 0.000 1.053 324 F HN 0.147 nan 8.300 nan 0.000 0.521 325 G N 0.412 108.939 108.800 -0.455 0.000 2.402 325 G HA2 -0.187 3.775 3.960 0.002 0.000 0.216 325 G HA3 -0.187 3.775 3.960 0.002 0.000 0.216 325 G C 1.672 176.104 174.900 -0.780 0.000 1.162 325 G CA 0.640 45.312 45.100 -0.713 0.000 0.777 325 G HN 0.319 nan 8.290 nan 0.000 0.539 326 I N 0.252 120.413 120.570 -0.682 0.000 2.252 326 I HA -0.163 4.009 4.170 0.002 0.000 0.245 326 I C 2.675 178.516 176.117 -0.460 0.000 1.102 326 I CA 0.522 61.540 61.300 -0.470 0.000 1.385 326 I CB -0.164 37.726 38.000 -0.184 0.000 1.064 326 I HN 0.179 nan 8.210 nan 0.000 0.414 327 C N 0.761 119.709 119.300 -0.587 0.000 2.435 327 C HA -0.064 4.398 4.460 0.002 0.000 0.279 327 C C 2.916 177.748 174.990 -0.263 0.000 1.321 327 C CA 0.964 59.681 59.018 -0.501 0.000 1.752 327 C CB -1.644 25.576 27.740 -0.868 0.000 1.959 327 C HN 0.665 nan 8.230 nan 0.000 0.500 328 G N 0.226 108.862 108.800 -0.274 0.000 2.402 328 G HA2 -0.139 3.822 3.960 0.002 0.000 0.216 328 G HA3 -0.139 3.822 3.960 0.002 0.000 0.216 328 G C 1.417 176.172 174.900 -0.242 0.000 1.162 328 G CA 0.553 45.520 45.100 -0.222 0.000 0.777 328 G HN 0.342 nan 8.290 nan 0.000 0.539 329 L N 1.251 122.296 121.223 -0.296 0.000 2.046 329 L HA 0.000 4.342 4.340 0.002 0.000 0.208 329 L C 3.071 179.788 176.870 -0.255 0.000 1.077 329 L CA 1.887 56.555 54.840 -0.288 0.000 0.747 329 L CB -1.018 40.794 42.059 -0.412 0.000 0.896 329 L HN 0.337 nan 8.230 nan 0.000 0.432 330 S N -0.836 114.711 115.700 -0.256 0.000 2.383 330 S HA -0.173 4.298 4.470 0.002 0.000 0.229 330 S C 2.021 176.532 174.600 -0.149 0.000 1.030 330 S CA 0.856 58.943 58.200 -0.188 0.000 1.002 330 S CB -0.184 62.911 63.200 -0.175 0.000 0.829 330 S HN 0.254 nan 8.310 nan 0.000 0.467 331 L N 1.151 122.254 121.223 -0.199 0.000 2.187 331 L HA 0.111 4.453 4.340 0.002 0.000 0.213 331 L C 2.071 178.895 176.870 -0.077 0.000 1.100 331 L CA 1.701 56.390 54.840 -0.251 0.000 0.765 331 L CB -0.865 40.814 42.059 -0.634 0.000 0.904 331 L HN 0.496 nan 8.230 nan 0.000 0.437 332 M N -1.474 118.046 119.600 -0.133 0.000 2.383 332 M HA 0.100 4.581 4.480 0.002 0.000 0.247 332 M C -0.277 176.014 176.300 -0.015 0.000 1.117 332 M CA 0.022 55.191 55.300 -0.219 0.000 0.995 332 M CB 0.188 32.453 32.600 -0.559 0.000 1.480 332 M HN 0.067 nan 8.290 nan 0.000 0.485 333 E N 1.728 121.914 120.200 -0.025 0.000 2.313 333 E HA -0.174 4.177 4.350 0.002 0.000 0.190 333 E C -0.205 176.379 176.600 -0.028 0.000 1.406 333 E CA 0.166 56.563 56.400 -0.006 0.000 0.668 333 E CB -0.869 28.863 29.700 0.053 0.000 1.135 333 E HN 0.385 nan 8.360 nan 0.000 0.375 334 E N 0.776 120.918 120.200 -0.097 0.000 2.366 334 E HA 0.220 4.572 4.350 0.002 0.000 0.266 334 E C -0.451 176.099 176.600 -0.084 0.000 1.051 334 E CA -0.215 56.108 56.400 -0.129 0.000 0.884 334 E CB 1.178 30.700 29.700 -0.298 0.000 1.006 334 E HN 0.150 nan 8.360 nan 0.000 0.417 335 S N 2.859 118.538 115.700 -0.034 0.000 2.488 335 S HA 0.444 4.915 4.470 0.002 0.000 0.278 335 S C 0.811 175.440 174.600 0.049 0.000 1.259 335 S CA 0.696 58.907 58.200 0.018 0.000 1.061 335 S CB -0.291 62.936 63.200 0.046 0.000 0.910 335 S HN 0.936 nan 8.310 nan 0.000 0.491 336 G N 4.057 112.892 108.800 0.058 0.000 2.176 336 G HA2 -0.176 3.785 3.960 0.002 0.000 0.232 336 G HA3 -0.176 3.785 3.960 0.002 0.000 0.232 336 G C -0.039 174.927 174.900 0.110 0.000 0.986 336 G CA 0.080 45.248 45.100 0.113 0.000 0.643 336 G HN 0.714 nan 8.290 nan 0.000 0.522 337 I N 0.988 121.567 120.570 0.015 0.000 2.465 337 I HA 0.365 4.536 4.170 0.002 0.000 0.291 337 I C 0.979 177.083 176.117 -0.023 0.000 1.014 337 I CA -1.188 60.102 61.300 -0.017 0.000 1.093 337 I CB 1.725 39.630 38.000 -0.158 0.000 1.267 337 I HN 0.096 nan 8.210 nan 0.000 0.431 338 C N 4.013 123.309 119.300 -0.007 0.000 2.700 338 C HA 0.097 4.559 4.460 0.002 0.000 0.397 338 C C 0.904 175.882 174.990 -0.021 0.000 1.301 338 C CA -0.467 58.548 59.018 -0.005 0.000 2.219 338 C CB 0.012 27.755 27.740 0.005 0.000 2.699 338 C HN 0.710 nan 8.230 nan 0.000 0.669 339 K N 0.959 121.357 120.400 -0.004 0.000 2.350 339 K HA 0.389 4.711 4.320 0.002 0.000 0.279 339 K C -0.487 176.120 176.600 0.012 0.000 1.027 339 K CA -0.192 56.093 56.287 -0.004 0.000 0.969 339 K CB 0.562 33.068 32.500 0.010 0.000 0.954 339 K HN 0.551 nan 8.250 nan 0.000 0.474 340 V N 4.475 124.394 119.914 0.008 0.000 2.617 340 V HA 0.133 4.254 4.120 0.002 0.000 0.298 340 V C -0.589 175.580 176.094 0.125 0.000 1.048 340 V CA -0.641 61.695 62.300 0.060 0.000 0.964 340 V CB 1.396 33.236 31.823 0.028 0.000 1.004 340 V HN 0.856 nan 8.190 nan 0.000 0.466 341 H N 8.224 127.358 119.070 0.107 0.000 2.820 341 H HA 0.370 4.927 4.556 0.002 0.000 0.278 341 H C -1.845 173.608 175.328 0.209 0.000 1.142 341 H CA -2.009 54.116 56.048 0.129 0.000 1.346 341 H CB 1.679 31.517 29.762 0.126 0.000 1.438 341 H HN 0.514 nan 8.280 nan 0.000 0.473 342 P HA -0.190 nan 4.420 nan 0.000 0.215 342 P C 1.173 178.787 177.300 0.523 0.000 1.157 342 P CA 1.800 65.087 63.100 0.311 0.000 0.874 342 P CB 0.223 31.956 31.700 0.055 0.000 0.790 343 A N -0.749 122.353 122.820 0.470 0.000 1.929 343 A HA -0.081 4.240 4.320 0.002 0.000 0.216 343 A C 2.170 180.053 177.584 0.499 0.000 1.176 343 A CA 1.177 53.465 52.037 0.419 0.000 0.628 343 A CB -1.356 17.801 19.000 0.262 0.000 0.816 343 A HN 0.179 nan 8.150 nan 0.000 0.444 344 L N -0.835 120.640 121.223 0.420 0.000 2.529 344 L HA 0.180 4.521 4.340 0.002 0.000 0.223 344 L C 0.635 177.757 176.870 0.420 0.000 1.113 344 L CA 0.965 55.897 54.840 0.152 0.000 0.861 344 L CB -0.800 40.997 42.059 -0.437 0.000 1.012 344 L HN 0.586 nan 8.230 nan 0.000 0.461 345 N N -0.317 118.733 118.700 0.583 0.000 2.740 345 N HA -0.178 4.563 4.740 0.002 0.000 0.248 345 N C -0.737 175.046 175.510 0.454 0.000 1.062 345 N CA 0.985 54.378 53.050 0.572 0.000 0.704 345 N CB -1.208 37.730 38.487 0.751 0.000 0.968 345 N HN 0.277 nan 8.380 nan 0.000 0.547 346 V N -3.571 116.535 119.914 0.321 0.000 3.206 346 V HA 0.832 4.954 4.120 0.002 0.000 0.305 346 V C 0.513 176.705 176.094 0.164 0.000 1.257 346 V CA -0.448 61.987 62.300 0.224 0.000 1.057 346 V CB 1.404 33.327 31.823 0.167 0.000 1.075 346 V HN 0.499 nan 8.190 nan 0.000 0.443 347 S N 0.114 115.870 115.700 0.093 0.000 2.579 347 S HA 0.185 4.656 4.470 0.002 0.000 0.275 347 S C 1.345 176.006 174.600 0.102 0.000 1.345 347 S CA 0.429 58.672 58.200 0.072 0.000 1.031 347 S CB 0.912 64.127 63.200 0.026 0.000 0.892 347 S HN 1.881 nan 8.310 nan 0.000 0.529 348 T N 0.026 114.644 114.554 0.107 0.000 2.881 348 T HA -0.185 4.167 4.350 0.002 0.000 0.270 348 T C 1.742 176.489 174.700 0.079 0.000 1.068 348 T CA 1.125 63.299 62.100 0.124 0.000 1.131 348 T CB -0.468 68.455 68.868 0.091 0.000 0.871 348 T HN 0.746 nan 8.240 nan 0.000 0.479 349 R N 1.144 121.673 120.500 0.049 0.000 2.083 349 R HA -0.126 4.215 4.340 0.002 0.000 0.237 349 R C 2.287 178.598 176.300 0.018 0.000 1.137 349 R CA 2.026 58.142 56.100 0.027 0.000 0.951 349 R CB -0.935 29.374 30.300 0.016 0.000 0.851 349 R HN 0.416 nan 8.270 nan 0.000 0.434 350 T N 0.397 114.964 114.554 0.021 0.000 2.821 350 T HA -0.132 4.219 4.350 0.002 0.000 0.267 350 T C 1.872 176.571 174.700 -0.002 0.000 1.046 350 T CA 1.557 63.659 62.100 0.004 0.000 1.139 350 T CB -0.209 68.665 68.868 0.011 0.000 0.871 350 T HN 0.542 nan 8.240 nan 0.000 0.454 351 S N 1.692 117.414 115.700 0.036 0.000 2.383 351 S HA -0.100 4.371 4.470 0.002 0.000 0.227 351 S C 1.869 176.479 174.600 0.016 0.000 1.026 351 S CA 1.032 59.253 58.200 0.035 0.000 0.981 351 S CB -0.368 62.934 63.200 0.171 0.000 0.818 351 S HN 0.565 nan 8.310 nan 0.000 0.472 352 E N 0.714 120.929 120.200 0.026 0.000 2.107 352 E HA -0.019 4.333 4.350 0.002 0.000 0.191 352 E C 2.389 178.957 176.600 -0.054 0.000 0.982 352 E CA 0.482 56.881 56.400 -0.000 0.000 0.809 352 E CB -0.125 29.585 29.700 0.017 0.000 0.756 352 E HN 0.269 nan 8.360 nan 0.000 0.459 353 R N 1.199 121.666 120.500 -0.057 0.000 2.096 353 R HA -0.146 4.196 4.340 0.002 0.000 0.235 353 R C 2.241 178.443 176.300 -0.164 0.000 1.127 353 R CA 0.970 57.020 56.100 -0.083 0.000 0.968 353 R CB -0.588 29.677 30.300 -0.058 0.000 0.861 353 R HN 0.226 nan 8.270 nan 0.000 0.440 354 L N 0.927 122.031 121.223 -0.200 0.000 2.093 354 L HA -0.107 4.234 4.340 0.002 0.000 0.208 354 L C 2.695 179.215 176.870 -0.584 0.000 1.085 354 L CA 1.841 56.446 54.840 -0.393 0.000 0.755 354 L CB -0.683 41.178 42.059 -0.329 0.000 0.904 354 L HN -0.053 nan 8.230 nan 0.000 0.435 355 R N -0.327 119.978 120.500 -0.326 0.000 2.105 355 R HA -0.149 4.192 4.340 0.002 0.000 0.239 355 R C 1.963 178.139 176.300 -0.207 0.000 1.135 355 R CA 1.823 57.787 56.100 -0.227 0.000 0.967 355 R CB -1.188 29.074 30.300 -0.064 0.000 0.861 355 R HN 0.666 nan 8.270 nan 0.000 0.442 356 D N 0.381 120.666 120.400 -0.192 0.000 2.077 356 D HA -0.051 4.591 4.640 0.002 0.000 0.196 356 D C 2.152 178.301 176.300 -0.252 0.000 0.986 356 D CA 1.639 55.543 54.000 -0.159 0.000 0.829 356 D CB -0.504 40.229 40.800 -0.111 0.000 0.983 356 D HN 0.305 nan 8.370 nan 0.000 0.453 357 L N 0.426 121.427 121.223 -0.369 0.000 2.051 357 L HA -0.265 4.076 4.340 0.002 0.000 0.214 357 L C 2.462 178.749 176.870 -0.972 0.000 1.076 357 L CA 1.478 55.953 54.840 -0.609 0.000 0.758 357 L CB -0.567 41.104 42.059 -0.647 0.000 0.890 357 L HN 0.259 nan 8.230 nan 0.000 0.433 358 H N -1.909 116.663 119.070 -0.830 0.000 2.293 358 H HA -0.223 4.334 4.556 0.002 0.000 0.300 358 H C 2.443 177.593 175.328 -0.296 0.000 1.082 358 H CA 1.272 56.935 56.048 -0.641 0.000 1.308 358 H CB 0.011 29.551 29.762 -0.371 0.000 1.375 358 H HN 0.190 nan 8.280 nan 0.000 0.495 359 Q N 0.580 120.342 119.800 -0.063 0.000 2.135 359 Q HA -0.196 4.146 4.340 0.002 0.000 0.204 359 Q C 2.620 178.615 176.000 -0.008 0.000 0.981 359 Q CA 1.626 57.418 55.803 -0.018 0.000 0.856 359 Q CB -0.507 28.218 28.738 -0.022 0.000 0.902 359 Q HN 0.509 nan 8.270 nan 0.000 0.425 360 S N -0.909 114.750 115.700 -0.068 0.000 2.348 360 S HA -0.147 4.324 4.470 0.002 0.000 0.221 360 S C 1.536 176.231 174.600 0.158 0.000 1.033 360 S CA 1.589 59.794 58.200 0.007 0.000 1.010 360 S CB -0.583 62.591 63.200 -0.044 0.000 0.891 360 S HN 0.846 nan 8.310 nan 0.000 0.442 361 W N 2.000 123.324 121.300 0.041 0.000 2.387 361 W HA 0.160 4.820 4.660 0.001 0.000 0.272 361 W C 1.551 178.076 176.519 0.009 0.000 1.224 361 W CA 0.653 58.011 57.345 0.022 0.000 1.210 361 W CB -1.347 28.124 29.460 0.018 0.000 1.125 361 W HN 0.431 nan 8.180 nan 0.000 0.572 362 K N 1.912 122.439 120.400 0.212 0.000 2.166 362 K HA 0.385 4.706 4.320 0.002 0.000 0.273 362 K C 0.367 177.023 176.600 0.094 0.000 1.095 362 K CA 0.841 57.202 56.287 0.123 0.000 0.985 362 K CB -1.110 31.437 32.500 0.079 0.000 1.172 362 K HN 0.245 nan 8.250 nan 0.000 0.401 363 T N 0.000 114.607 114.554 0.088 0.000 3.816 363 T HA 0.000 4.351 4.350 0.002 0.000 0.228 363 T CA 0.000 62.138 62.100 0.063 0.000 1.349 363 T CB 0.000 68.909 68.868 0.068 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658