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 3oky_1_B DATA FIRST_RESID 20 DATA SEQUENCE FPEDSEPISI SHGNYTKQYP VFVGHKPGRX XTQRHRLDIQ MIMIMNRTLY DATA SEQUENCE VAARDHIYTV DIDTSHTEEI YCSKKLTWKS RQADVDTcRM KGKHKDEcHN DATA SEQUENCE FIKVLLKKND DTLFVcGTNA FNPScRNYRV DTLETFGDEF SGMARCPYDA DATA SEQUENCE KHANIALFAD GKLYSATVTD FLAIDAVIYR SLGDSPTLRT VKHDSKWLKE DATA SEQUENCE PYFVQAVDYG DYIYFFFREI AVEYNTMGKV VFPRVAQVcK NDMGGSQRVL DATA SEQUENCE EKQWTSFLKA RLNcSVPGDS HFYFNILQAV TDVIRINGRD VVLATFSTPY DATA SEQUENCE NSIPGSAVcA YDMLDIANVF TGRFKEQKSP DSTWTPVPDE RVPKPRPGCc DATA SEQUENCE AGSSSLEKYA TSNEFPDDTL NFIKTHPLMD EAVPSIINRP WFLRTMVRYR DATA SEQUENCE LTKIAVDNAA GPYQNHTVVF LGSEKGIILK FLARIXXXXX LNGSLFLEEM DATA SEQUENCE NVYNPEKcSY DGVEDKRIMG MQLDRASGSL YVAFSTcVIK VPLGRcERHG DATA SEQUENCE KcKKTcIASR DPYcGWVRES GScAHLSPLS RLTFEQDIER GNTDXXGDc 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 20 F HA 0.000 nan 4.527 nan 0.000 0.279 20 F C 0.000 175.739 175.800 -0.102 0.000 0.967 20 F CA 0.000 57.929 58.000 -0.119 0.000 1.383 20 F CB 0.000 38.888 39.000 -0.186 0.000 1.145 21 P HA 0.116 nan 4.420 nan 0.000 0.265 21 P C -0.767 176.445 177.300 -0.146 0.000 1.193 21 P CA -0.005 62.905 63.100 -0.317 0.000 0.765 21 P CB 1.164 32.600 31.700 -0.439 0.000 0.823 22 E N 1.235 121.388 120.200 -0.077 0.000 2.349 22 E HA 0.071 4.420 4.350 -0.001 0.000 0.262 22 E C -0.607 175.948 176.600 -0.074 0.000 1.088 22 E CA -0.666 55.716 56.400 -0.030 0.000 0.899 22 E CB 0.568 30.256 29.700 -0.019 0.000 1.044 22 E HN 0.338 nan 8.360 nan 0.000 0.420 23 D N 1.811 122.179 120.400 -0.052 0.000 2.371 23 D HA 0.059 4.698 4.640 -0.001 0.000 0.256 23 D C -0.455 175.823 176.300 -0.038 0.000 1.193 23 D CA 0.154 54.100 54.000 -0.091 0.000 0.881 23 D CB 0.871 41.641 40.800 -0.051 0.000 1.143 23 D HN 0.362 nan 8.370 nan 0.000 0.473 24 S N 2.408 118.074 115.700 -0.055 0.000 2.589 24 S HA 0.150 4.619 4.470 -0.001 0.000 0.265 24 S C 0.317 175.045 174.600 0.212 0.000 1.342 24 S CA -0.789 57.448 58.200 0.061 0.000 1.005 24 S CB 1.239 64.481 63.200 0.070 0.000 0.909 24 S HN 0.278 nan 8.310 nan 0.000 0.555 25 E N 1.999 122.301 120.200 0.172 0.000 2.266 25 E HA 0.387 4.737 4.350 -0.001 0.000 0.277 25 E C -2.284 174.327 176.600 0.018 0.000 1.018 25 E CA -2.190 54.288 56.400 0.130 0.000 0.840 25 E CB 0.770 30.496 29.700 0.043 0.000 1.082 25 E HN 0.514 nan 8.360 nan 0.000 0.395 26 P HA 0.197 nan 4.420 nan 0.000 0.274 26 P C 0.813 177.902 177.300 -0.352 0.000 1.231 26 P CA -0.177 62.392 63.100 -0.885 0.000 0.790 26 P CB 1.092 32.093 31.700 -1.165 0.000 0.951 27 I N -0.098 120.311 120.570 -0.268 0.000 2.252 27 I HA -0.120 4.049 4.170 -0.001 0.000 0.245 27 I C 0.953 177.000 176.117 -0.117 0.000 1.102 27 I CA 1.516 62.737 61.300 -0.131 0.000 1.385 27 I CB -0.189 37.765 38.000 -0.077 0.000 1.064 27 I HN 0.319 nan 8.210 nan 0.000 0.414 28 S N 0.429 116.043 115.700 -0.143 0.000 2.542 28 S HA 0.655 5.124 4.470 -0.001 0.000 0.293 28 S C -0.451 174.063 174.600 -0.143 0.000 1.089 28 S CA -0.510 57.631 58.200 -0.098 0.000 0.961 28 S CB 2.747 65.927 63.200 -0.034 0.000 1.062 28 S HN 0.008 nan 8.310 nan 0.000 0.483 29 I N 1.807 122.292 120.570 -0.143 0.000 2.468 29 I HA 0.289 4.458 4.170 -0.001 0.000 0.285 29 I C -0.555 175.372 176.117 -0.317 0.000 1.039 29 I CA -0.365 60.797 61.300 -0.229 0.000 1.074 29 I CB 1.986 39.826 38.000 -0.267 0.000 1.228 29 I HN 0.449 nan 8.210 nan 0.000 0.436 30 S N 5.416 120.975 115.700 -0.234 0.000 2.415 30 S HA 0.365 4.834 4.470 -0.001 0.000 0.313 30 S C -0.082 174.440 174.600 -0.129 0.000 1.067 30 S CA -0.601 57.507 58.200 -0.153 0.000 1.099 30 S CB -0.167 63.033 63.200 -0.000 0.000 0.991 30 S HN 0.388 nan 8.310 nan 0.000 0.491 31 H N 1.412 120.522 119.070 0.066 0.000 2.603 31 H HA 0.131 4.686 4.556 -0.001 0.000 0.370 31 H C 1.744 177.115 175.328 0.072 0.000 1.225 31 H CA 0.120 56.210 56.048 0.070 0.000 1.410 31 H CB 0.521 30.315 29.762 0.054 0.000 1.495 31 H HN 0.690 nan 8.280 nan 0.000 0.602 32 G N 1.586 110.495 108.800 0.182 0.000 2.507 32 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.221 32 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.221 32 G C 1.473 176.402 174.900 0.048 0.000 1.119 32 G CA 0.700 45.851 45.100 0.085 0.000 0.751 32 G HN 0.556 nan 8.290 nan 0.000 0.574 33 N N -0.235 118.521 118.700 0.093 0.000 2.049 33 N HA -0.210 4.530 4.740 -0.001 0.000 0.198 33 N C 1.788 177.325 175.510 0.046 0.000 1.030 33 N CA 1.762 54.851 53.050 0.064 0.000 0.870 33 N CB -0.552 37.992 38.487 0.094 0.000 1.045 33 N HN 0.537 nan 8.380 nan 0.000 0.434 34 Y N 1.268 121.540 120.300 -0.047 0.000 2.176 34 Y HA -0.091 4.458 4.550 -0.001 0.000 0.291 34 Y C 2.607 178.327 175.900 -0.300 0.000 1.122 34 Y CA 1.995 60.025 58.100 -0.117 0.000 1.128 34 Y CB -0.737 37.684 38.460 -0.065 0.000 1.005 34 Y HN 0.193 nan 8.280 nan 0.000 0.509 35 T N -1.030 113.362 114.554 -0.270 0.000 3.072 35 T HA -0.155 4.194 4.350 -0.001 0.000 0.266 35 T C 1.568 175.861 174.700 -0.678 0.000 1.127 35 T CA 1.096 62.735 62.100 -0.768 0.000 1.107 35 T CB -0.604 68.084 68.868 -0.300 0.000 0.910 35 T HN 0.560 nan 8.240 nan 0.000 0.513 36 K N 1.723 121.901 120.400 -0.370 0.000 2.519 36 K HA -0.171 4.149 4.320 -0.001 0.000 0.196 36 K C 2.141 178.579 176.600 -0.269 0.000 1.041 36 K CA 1.243 57.376 56.287 -0.256 0.000 0.954 36 K CB -0.374 32.027 32.500 -0.165 0.000 0.774 36 K HN 0.693 nan 8.250 nan 0.000 0.480 37 Q N -0.272 119.287 119.800 -0.402 0.000 2.425 37 Q HA 0.009 4.349 4.340 -0.001 0.000 0.204 37 Q C -0.462 175.461 176.000 -0.128 0.000 0.933 37 Q CA -0.262 55.372 55.803 -0.283 0.000 0.939 37 Q CB -0.124 28.410 28.738 -0.340 0.000 1.044 37 Q HN 0.195 nan 8.270 nan 0.000 0.513 38 Y N 2.618 122.833 120.300 -0.142 0.000 2.425 38 Y HA 0.268 4.818 4.550 -0.001 0.000 0.331 38 Y C -2.018 173.822 175.900 -0.100 0.000 1.157 38 Y CA -3.394 54.638 58.100 -0.113 0.000 1.372 38 Y CB -0.241 38.168 38.460 -0.086 0.000 1.253 38 Y HN 0.074 nan 8.280 nan 0.000 0.536 39 P HA 0.071 nan 4.420 nan 0.000 0.265 39 P C -0.896 176.411 177.300 0.010 0.000 1.193 39 P CA 0.161 63.257 63.100 -0.007 0.000 0.765 39 P CB 0.594 32.278 31.700 -0.027 0.000 0.823 40 V N 3.996 123.892 119.914 -0.030 0.000 2.656 40 V HA 0.408 4.527 4.120 -0.001 0.000 0.307 40 V C -0.470 175.617 176.094 -0.012 0.000 1.051 40 V CA -0.675 61.624 62.300 -0.002 0.000 0.893 40 V CB 1.652 33.443 31.823 -0.054 0.000 0.999 40 V HN 0.386 nan 8.190 nan 0.000 0.426 41 F N 5.519 125.417 119.950 -0.088 0.000 2.410 41 F HA 0.605 5.131 4.527 -0.001 0.000 0.349 41 F C 0.570 176.272 175.800 -0.163 0.000 1.117 41 F CA -0.358 57.561 58.000 -0.134 0.000 1.104 41 F CB 1.586 40.535 39.000 -0.084 0.000 1.122 41 F HN 0.297 nan 8.300 nan 0.000 0.483 42 V N 2.990 122.275 119.914 -1.048 0.000 3.111 42 V HA 0.490 4.609 4.120 -0.001 0.000 0.343 42 V C 0.647 175.955 176.094 -1.310 0.000 1.417 42 V CA 0.055 61.759 62.300 -0.994 0.000 1.142 42 V CB -0.003 31.381 31.823 -0.731 0.000 1.114 42 V HN 1.438 nan 8.190 nan 0.000 0.520 43 G N 0.433 108.047 108.800 -1.977 0.000 2.132 43 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.234 43 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.234 43 G C -0.067 174.545 174.900 -0.479 0.000 0.989 43 G CA 0.494 44.846 45.100 -1.248 0.000 0.676 43 G HN 0.800 nan 8.290 nan 0.000 0.522 44 H N 0.594 119.459 119.070 -0.342 0.000 2.525 44 H HA 0.469 5.024 4.556 -0.001 0.000 0.339 44 H C 0.645 176.027 175.328 0.089 0.000 1.109 44 H CA -0.450 55.548 56.048 -0.084 0.000 1.352 44 H CB 0.961 30.713 29.762 -0.016 0.000 1.461 44 H HN 0.079 nan 8.280 nan 0.000 0.533 45 K N 3.086 123.575 120.400 0.149 0.000 2.107 45 K HA 0.201 4.520 4.320 -0.001 0.000 0.251 45 K C -2.354 174.123 176.600 -0.206 0.000 1.012 45 K CA -1.799 54.510 56.287 0.036 0.000 0.920 45 K CB 0.493 32.990 32.500 -0.004 0.000 1.033 45 K HN 0.401 nan 8.250 nan 0.000 0.478 46 P HA -0.011 nan 4.420 nan 0.000 0.266 46 P C 0.431 177.475 177.300 -0.426 0.000 1.195 46 P CA 0.544 63.111 63.100 -0.889 0.000 0.768 46 P CB 0.599 31.916 31.700 -0.638 0.000 0.838 47 G N 1.991 110.573 108.800 -0.363 0.000 2.796 47 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.198 47 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.198 47 G C 0.221 175.032 174.900 -0.149 0.000 1.062 47 G CA -0.413 44.569 45.100 -0.196 0.000 0.752 47 G HN 0.562 nan 8.290 nan 0.000 0.487 52 Q N 2.242 122.065 119.800 0.038 0.000 2.304 52 Q HA 0.343 4.682 4.340 -0.001 0.000 0.260 52 Q C -0.301 175.801 176.000 0.170 0.000 0.965 52 Q CA -0.229 55.625 55.803 0.085 0.000 0.898 52 Q CB 0.627 29.434 28.738 0.115 0.000 1.196 52 Q HN 0.429 nan 8.270 nan 0.000 0.402 53 R N 2.488 123.045 120.500 0.095 0.000 2.438 53 R HA 0.222 4.561 4.340 -0.001 0.000 0.287 53 R C -0.879 175.596 176.300 0.292 0.000 1.077 53 R CA -0.271 55.875 56.100 0.076 0.000 1.034 53 R CB 0.527 30.574 30.300 -0.421 0.000 0.993 53 R HN 0.540 nan 8.270 nan 0.000 0.459 54 H N 1.317 120.480 119.070 0.155 0.000 2.524 54 H HA 0.198 4.753 4.556 -0.001 0.000 0.353 54 H C -0.361 175.139 175.328 0.286 0.000 1.136 54 H CA -0.999 55.169 56.048 0.199 0.000 1.193 54 H CB 1.183 31.012 29.762 0.111 0.000 1.558 54 H HN 0.455 nan 8.280 nan 0.000 0.515 55 R N 2.811 123.467 120.500 0.260 0.000 2.566 55 R HA -0.022 4.317 4.340 -0.001 0.000 0.273 55 R C -0.174 176.238 176.300 0.186 0.000 0.981 55 R CA 0.185 56.359 56.100 0.125 0.000 1.091 55 R CB 0.300 30.602 30.300 0.003 0.000 0.924 55 R HN 0.637 nan 8.270 nan 0.000 0.411 56 L N 1.044 122.375 121.223 0.181 0.000 2.270 56 L HA -0.037 4.302 4.340 -0.001 0.000 0.210 56 L C -0.053 176.958 176.870 0.235 0.000 1.104 56 L CA 0.362 55.329 54.840 0.212 0.000 0.804 56 L CB -0.364 41.802 42.059 0.178 0.000 0.937 56 L HN 0.800 nan 8.230 nan 0.000 0.450 57 D N 1.340 121.861 120.400 0.202 0.000 2.697 57 D HA -0.177 4.463 4.640 -0.001 0.000 0.238 57 D C 0.041 176.504 176.300 0.272 0.000 1.152 57 D CA 0.710 54.859 54.000 0.249 0.000 0.666 57 D CB -1.101 39.914 40.800 0.359 0.000 1.037 57 D HN 0.248 nan 8.370 nan 0.000 0.423 58 I N 0.902 121.617 120.570 0.241 0.000 2.648 58 I HA -0.140 4.030 4.170 -0.001 0.000 0.284 58 I C 1.866 178.097 176.117 0.190 0.000 1.153 58 I CA 0.312 61.757 61.300 0.241 0.000 1.426 58 I CB 0.757 38.899 38.000 0.238 0.000 1.381 58 I HN 0.005 nan 8.210 nan 0.000 0.571 59 Q N 6.150 126.055 119.800 0.175 0.000 2.387 59 Q HA 0.287 4.626 4.340 -0.001 0.000 0.212 59 Q C 0.079 176.137 176.000 0.097 0.000 0.925 59 Q CA 0.901 56.779 55.803 0.127 0.000 0.901 59 Q CB 0.682 29.495 28.738 0.125 0.000 1.020 59 Q HN 0.774 nan 8.270 nan 0.000 0.545 60 M N -0.801 118.860 119.600 0.103 0.000 2.732 60 M HA 0.563 5.042 4.480 -0.001 0.000 0.272 60 M C -1.494 174.857 176.300 0.084 0.000 1.203 60 M CA -0.978 54.370 55.300 0.080 0.000 0.841 60 M CB 2.309 34.951 32.600 0.069 0.000 1.685 60 M HN -0.034 nan 8.290 nan 0.000 0.492 61 I N 0.472 121.079 120.570 0.062 0.000 2.730 61 I HA 0.890 5.059 4.170 -0.001 0.000 0.298 61 I C -1.157 174.990 176.117 0.051 0.000 1.089 61 I CA -0.984 60.348 61.300 0.054 0.000 1.041 61 I CB 2.497 40.511 38.000 0.023 0.000 1.235 61 I HN 1.023 nan 8.210 nan 0.000 0.423 62 M N 4.354 123.996 119.600 0.070 0.000 2.413 62 M HA 0.612 5.091 4.480 -0.001 0.000 0.287 62 M C -2.165 174.198 176.300 0.104 0.000 1.186 62 M CA -0.616 54.724 55.300 0.067 0.000 0.927 62 M CB 2.444 35.077 32.600 0.055 0.000 1.715 62 M HN 0.560 nan 8.290 nan 0.000 0.478 63 I N 4.696 125.301 120.570 0.058 0.000 2.331 63 I HA 0.570 4.739 4.170 -0.001 0.000 0.292 63 I C -0.405 175.770 176.117 0.098 0.000 0.998 63 I CA -0.643 60.693 61.300 0.060 0.000 1.267 63 I CB 1.747 39.737 38.000 -0.017 0.000 1.386 63 I HN 0.911 nan 8.210 nan 0.000 0.476 64 M N 6.104 125.807 119.600 0.172 0.000 2.386 64 M HA 0.437 4.916 4.480 -0.001 0.000 0.293 64 M C -0.112 176.273 176.300 0.142 0.000 1.120 64 M CA -0.414 54.959 55.300 0.122 0.000 0.909 64 M CB 2.225 34.856 32.600 0.052 0.000 1.661 64 M HN 0.815 nan 8.290 nan 0.000 0.452 65 N N 1.607 120.357 118.700 0.084 0.000 1.293 65 N HA -0.231 4.508 4.740 -0.001 0.000 0.140 65 N C -0.339 175.199 175.510 0.047 0.000 0.753 65 N CA 1.923 55.013 53.050 0.066 0.000 0.979 65 N CB -0.307 38.229 38.487 0.081 0.000 1.228 65 N HN 0.902 nan 8.380 nan 0.000 0.509 66 R N 0.497 121.017 120.500 0.034 0.000 2.629 66 R HA 0.275 4.614 4.340 -0.001 0.000 0.386 66 R C -0.610 175.662 176.300 -0.046 0.000 1.071 66 R CA 0.128 56.226 56.100 -0.003 0.000 1.104 66 R CB 0.634 30.932 30.300 -0.003 0.000 1.370 66 R HN 0.370 nan 8.270 nan 0.000 0.574 67 T N 1.574 116.107 114.554 -0.035 0.000 2.797 67 T HA 0.327 4.676 4.350 -0.001 0.000 0.279 67 T C -0.598 173.976 174.700 -0.211 0.000 0.991 67 T CA -0.503 61.491 62.100 -0.177 0.000 0.979 67 T CB 1.958 70.660 68.868 -0.276 0.000 0.943 67 T HN -0.013 nan 8.240 nan 0.000 0.444 68 L N 4.598 125.616 121.223 -0.343 0.000 2.260 68 L HA 0.474 4.813 4.340 -0.001 0.000 0.289 68 L C -1.421 175.227 176.870 -0.369 0.000 1.057 68 L CA -0.353 54.296 54.840 -0.319 0.000 0.811 68 L CB -0.178 41.596 42.059 -0.475 0.000 1.184 68 L HN 0.575 nan 8.230 nan 0.000 0.429 69 Y N 4.139 124.363 120.300 -0.128 0.000 2.320 69 Y HA 0.534 5.083 4.550 -0.002 0.000 0.334 69 Y C -0.032 175.829 175.900 -0.065 0.000 1.055 69 Y CA -0.681 57.372 58.100 -0.078 0.000 1.143 69 Y CB 1.660 40.099 38.460 -0.035 0.000 1.193 69 Y HN 0.278 nan 8.280 nan 0.000 0.477 70 V N 3.920 123.884 119.914 0.083 0.000 2.304 70 V HA 0.533 4.652 4.120 -0.001 0.000 0.278 70 V C 0.016 176.236 176.094 0.209 0.000 1.018 70 V CA -1.041 61.333 62.300 0.123 0.000 0.814 70 V CB 0.735 32.610 31.823 0.086 0.000 1.021 70 V HN 0.887 nan 8.190 nan 0.000 0.440 71 A N 4.191 127.108 122.820 0.162 0.000 2.366 71 A HA 0.895 5.214 4.320 -0.001 0.000 0.272 71 A C 0.410 178.096 177.584 0.170 0.000 1.135 71 A CA 0.563 52.677 52.037 0.127 0.000 0.804 71 A CB 0.698 19.752 19.000 0.090 0.000 1.064 71 A HN 1.338 nan 8.150 nan 0.000 0.499 72 A N 2.345 125.254 122.820 0.149 0.000 2.583 72 A HA 0.770 5.089 4.320 -0.001 0.000 0.299 72 A C 0.052 177.695 177.584 0.097 0.000 1.258 72 A CA -0.720 51.442 52.037 0.208 0.000 0.682 72 A CB 0.383 19.608 19.000 0.376 0.000 1.332 72 A HN 0.965 nan 8.150 nan 0.000 0.485 73 R N 0.013 120.561 120.500 0.080 0.000 2.489 73 R HA 0.274 4.613 4.340 -0.001 0.000 0.287 73 R C -0.584 175.598 176.300 -0.197 0.000 1.053 73 R CA 1.006 56.961 56.100 -0.242 0.000 1.036 73 R CB -0.097 29.979 30.300 -0.373 0.000 0.966 73 R HN 0.664 nan 8.270 nan 0.000 0.432 74 D N 0.556 120.739 120.400 -0.362 0.000 2.758 74 D HA -0.216 4.423 4.640 -0.001 0.000 0.191 74 D C -0.606 175.292 176.300 -0.671 0.000 1.036 74 D CA 1.848 55.563 54.000 -0.474 0.000 1.030 74 D CB -0.613 39.905 40.800 -0.470 0.000 1.109 74 D HN 0.673 nan 8.370 nan 0.000 0.430 75 H N -1.270 117.682 119.070 -0.197 0.000 3.016 75 H HA 0.614 5.169 4.556 -0.002 0.000 0.362 75 H C -0.049 175.070 175.328 -0.348 0.000 1.233 75 H CA -0.566 55.282 56.048 -0.333 0.000 1.124 75 H CB 1.473 30.836 29.762 -0.665 0.000 1.850 75 H HN -0.112 nan 8.280 nan 0.000 0.549 76 I N 2.501 122.946 120.570 -0.208 0.000 2.418 76 I HA 0.196 4.365 4.170 -0.001 0.000 0.287 76 I C -0.872 175.118 176.117 -0.211 0.000 1.008 76 I CA -0.689 60.522 61.300 -0.149 0.000 1.104 76 I CB 1.068 39.052 38.000 -0.026 0.000 1.264 76 I HN 0.304 nan 8.210 nan 0.000 0.438 77 Y N 3.394 123.753 120.300 0.098 0.000 2.334 77 Y HA 0.447 4.996 4.550 -0.001 0.000 0.328 77 Y C 0.914 176.742 175.900 -0.120 0.000 1.130 77 Y CA -0.785 57.343 58.100 0.045 0.000 1.163 77 Y CB 1.548 40.114 38.460 0.176 0.000 1.207 77 Y HN 0.479 nan 8.280 nan 0.000 0.471 78 T N -0.363 114.174 114.554 -0.028 0.000 2.823 78 T HA 0.768 5.117 4.350 -0.001 0.000 0.279 78 T C -0.948 173.611 174.700 -0.235 0.000 0.998 78 T CA -0.788 61.143 62.100 -0.282 0.000 0.994 78 T CB 1.228 69.886 68.868 -0.351 0.000 0.960 78 T HN 0.367 nan 8.240 nan 0.000 0.448 79 V N 2.454 122.164 119.914 -0.341 0.000 2.540 79 V HA 0.367 4.486 4.120 -0.001 0.000 0.302 79 V C -0.349 175.617 176.094 -0.213 0.000 1.035 79 V CA -0.842 61.305 62.300 -0.256 0.000 0.873 79 V CB 1.702 33.311 31.823 -0.357 0.000 0.992 79 V HN 1.042 nan 8.190 nan 0.000 0.428 80 D N 3.666 124.002 120.400 -0.106 0.000 2.435 80 D HA 0.285 4.924 4.640 -0.001 0.000 0.230 80 D C 1.188 177.454 176.300 -0.057 0.000 1.215 80 D CA 0.123 54.079 54.000 -0.073 0.000 0.947 80 D CB 0.441 41.233 40.800 -0.015 0.000 1.048 80 D HN 0.469 nan 8.370 nan 0.000 0.512 81 I N 1.888 122.395 120.570 -0.105 0.000 2.151 81 I HA -0.293 3.876 4.170 -0.001 0.000 0.243 81 I C 1.428 177.550 176.117 0.009 0.000 1.080 81 I CA 1.085 62.336 61.300 -0.081 0.000 1.339 81 I CB 0.015 37.936 38.000 -0.131 0.000 1.039 81 I HN 0.372 nan 8.210 nan 0.000 0.409 82 D N -0.113 120.289 120.400 0.003 0.000 2.224 82 D HA -0.097 4.542 4.640 -0.001 0.000 0.205 82 D C 1.962 178.281 176.300 0.031 0.000 0.965 82 D CA 1.734 55.744 54.000 0.017 0.000 0.852 82 D CB -0.132 40.670 40.800 0.004 0.000 0.947 82 D HN 0.406 nan 8.370 nan 0.000 0.494 83 T N -2.546 112.037 114.554 0.048 0.000 3.186 83 T HA 0.152 4.501 4.350 -0.001 0.000 0.257 83 T C 0.598 175.426 174.700 0.213 0.000 1.029 83 T CA -0.495 61.658 62.100 0.087 0.000 0.916 83 T CB 0.089 69.003 68.868 0.076 0.000 1.041 83 T HN -0.197 nan 8.240 nan 0.000 0.562 84 S N 2.951 118.747 115.700 0.161 0.000 2.416 84 S HA 0.242 4.712 4.470 -0.001 0.000 0.287 84 S C 0.291 175.009 174.600 0.197 0.000 1.139 84 S CA -0.732 57.565 58.200 0.162 0.000 1.058 84 S CB -0.245 63.011 63.200 0.095 0.000 0.967 84 S HN 0.746 nan 8.310 nan 0.000 0.495 85 H N 2.276 121.367 119.070 0.034 0.000 2.885 85 H HA 0.304 4.859 4.556 -0.001 0.000 0.237 85 H C -0.414 174.925 175.328 0.020 0.000 1.229 85 H CA -0.388 55.673 56.048 0.021 0.000 0.947 85 H CB -0.806 28.971 29.762 0.025 0.000 2.223 85 H HN 0.555 nan 8.280 nan 0.000 0.628 86 T N -3.050 111.390 114.554 -0.190 0.000 2.838 86 T HA 0.229 4.578 4.350 -0.001 0.000 0.292 86 T C 0.813 175.431 174.700 -0.137 0.000 1.113 86 T CA -0.763 61.228 62.100 -0.181 0.000 1.008 86 T CB 2.666 71.412 68.868 -0.203 0.000 1.259 86 T HN -0.039 nan 8.240 nan 0.000 0.520 87 E N 0.327 120.457 120.200 -0.117 0.000 2.160 87 E HA -0.066 4.283 4.350 -0.001 0.000 0.195 87 E C 0.425 176.930 176.600 -0.159 0.000 0.991 87 E CA 1.127 57.463 56.400 -0.106 0.000 0.810 87 E CB 0.215 29.866 29.700 -0.081 0.000 0.742 87 E HN 0.687 nan 8.360 nan 0.000 0.466 88 E N 0.111 120.143 120.200 -0.280 0.000 2.199 88 E HA 0.313 4.663 4.350 -0.001 0.000 0.269 88 E C -0.756 175.463 176.600 -0.635 0.000 0.899 88 E CA -0.439 55.700 56.400 -0.433 0.000 0.772 88 E CB 1.189 30.588 29.700 -0.502 0.000 1.155 88 E HN -0.075 nan 8.360 nan 0.000 0.408 89 I N 4.527 124.880 120.570 -0.361 0.000 2.371 89 I HA 0.170 4.339 4.170 -0.001 0.000 0.290 89 I C -0.652 175.381 176.117 -0.140 0.000 1.028 89 I CA -0.402 60.789 61.300 -0.183 0.000 1.345 89 I CB 0.252 38.294 38.000 0.071 0.000 1.407 89 I HN 0.464 nan 8.210 nan 0.000 0.501 90 Y N 4.572 124.961 120.300 0.147 0.000 2.453 90 Y HA 0.335 4.884 4.550 -0.002 0.000 0.326 90 Y C 0.420 176.449 175.900 0.216 0.000 1.186 90 Y CA -1.057 57.132 58.100 0.148 0.000 1.200 90 Y CB 1.147 39.649 38.460 0.070 0.000 1.247 90 Y HN 0.514 nan 8.280 nan 0.000 0.482 91 C N 1.309 120.867 119.300 0.430 0.000 2.527 91 C HA 0.338 4.798 4.460 -0.001 0.000 0.396 91 C C 1.301 176.407 174.990 0.194 0.000 1.289 91 C CA 0.075 59.300 59.018 0.345 0.000 2.047 91 C CB -0.528 27.426 27.740 0.356 0.000 2.568 91 C HN 0.979 nan 8.230 nan 0.000 0.573 92 S N 3.053 118.822 115.700 0.115 0.000 2.412 92 S HA 0.161 4.630 4.470 -0.001 0.000 0.223 92 S C 0.289 174.923 174.600 0.057 0.000 1.048 92 S CA 0.710 58.948 58.200 0.063 0.000 0.954 92 S CB 0.050 63.256 63.200 0.009 0.000 0.840 92 S HN 0.830 nan 8.310 nan 0.000 0.503 93 K N 0.205 120.640 120.400 0.057 0.000 2.533 93 K HA 0.510 4.829 4.320 -0.001 0.000 0.272 93 K C -1.476 175.174 176.600 0.083 0.000 0.985 93 K CA -0.607 55.715 56.287 0.058 0.000 0.876 93 K CB 2.333 34.852 32.500 0.031 0.000 1.452 93 K HN -0.104 nan 8.250 nan 0.000 0.439 94 K N 2.455 122.900 120.400 0.075 0.000 2.565 94 K HA 0.334 4.653 4.320 -0.001 0.000 0.249 94 K C -1.637 174.992 176.600 0.049 0.000 0.958 94 K CA -0.597 55.724 56.287 0.057 0.000 0.806 94 K CB 1.417 33.964 32.500 0.080 0.000 1.194 94 K HN 0.566 nan 8.250 nan 0.000 0.434 95 L N 3.349 124.571 121.223 -0.001 0.000 2.305 95 L HA 0.421 4.760 4.340 -0.001 0.000 0.281 95 L C -0.950 175.944 176.870 0.041 0.000 1.085 95 L CA 0.147 54.975 54.840 -0.020 0.000 0.813 95 L CB 1.399 43.355 42.059 -0.171 0.000 1.157 95 L HN 0.633 nan 8.230 nan 0.000 0.436 96 T N 4.339 118.933 114.554 0.066 0.000 2.809 96 T HA 0.326 4.675 4.350 -0.001 0.000 0.284 96 T C -1.560 173.180 174.700 0.067 0.000 0.992 96 T CA -0.146 61.952 62.100 -0.004 0.000 0.957 96 T CB 0.752 69.671 68.868 0.084 0.000 0.942 96 T HN 0.570 nan 8.240 nan 0.000 0.439 97 W N 5.329 126.476 121.300 -0.254 0.000 2.604 97 W HA 0.490 5.150 4.660 -0.001 0.000 0.302 97 W C -1.310 175.093 176.519 -0.193 0.000 1.013 97 W CA -1.569 55.686 57.345 -0.150 0.000 1.338 97 W CB 0.471 29.876 29.460 -0.092 0.000 1.233 97 W HN 0.458 nan 8.180 nan 0.000 0.390 98 K N 2.789 123.288 120.400 0.164 0.000 2.123 98 K HA 0.587 4.906 4.320 -0.001 0.000 0.259 98 K C 0.342 176.974 176.600 0.052 0.000 0.960 98 K CA -0.857 55.422 56.287 -0.013 0.000 0.872 98 K CB 1.922 34.415 32.500 -0.012 0.000 1.079 98 K HN 0.123 nan 8.250 nan 0.000 0.440 99 S N 1.613 117.285 115.700 -0.046 0.000 2.564 99 S HA 0.126 4.596 4.470 -0.001 0.000 0.278 99 S C 0.088 174.713 174.600 0.043 0.000 1.333 99 S CA -0.480 57.715 58.200 -0.009 0.000 1.048 99 S CB 0.421 63.589 63.200 -0.053 0.000 0.900 99 S HN 0.369 nan 8.310 nan 0.000 0.505 100 R N 1.599 122.136 120.500 0.063 0.000 2.679 100 R HA 0.009 4.348 4.340 -0.001 0.000 0.268 100 R C 1.421 177.741 176.300 0.032 0.000 1.044 100 R CA -0.289 55.841 56.100 0.050 0.000 1.105 100 R CB 0.170 30.501 30.300 0.052 0.000 0.989 100 R HN 0.584 nan 8.270 nan 0.000 0.447 101 Q N 2.682 122.499 119.800 0.028 0.000 2.096 101 Q HA -0.217 4.122 4.340 -0.001 0.000 0.204 101 Q C 1.882 177.892 176.000 0.017 0.000 0.982 101 Q CA 2.423 58.238 55.803 0.020 0.000 0.850 101 Q CB -0.231 28.519 28.738 0.020 0.000 0.901 101 Q HN 0.785 nan 8.270 nan 0.000 0.422 102 A N 0.464 123.297 122.820 0.021 0.000 1.908 102 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 102 A C 1.887 179.487 177.584 0.027 0.000 1.181 102 A CA 1.933 53.983 52.037 0.021 0.000 0.627 102 A CB -0.809 18.205 19.000 0.023 0.000 0.818 102 A HN 0.489 nan 8.150 nan 0.000 0.445 103 D N -0.406 120.014 120.400 0.034 0.000 2.144 103 D HA -0.082 4.557 4.640 -0.001 0.000 0.200 103 D C 2.122 178.449 176.300 0.044 0.000 0.978 103 D CA 1.396 55.424 54.000 0.047 0.000 0.833 103 D CB -0.281 40.546 40.800 0.046 0.000 0.961 103 D HN 0.229 nan 8.370 nan 0.000 0.470 104 V N 1.819 121.742 119.914 0.016 0.000 2.332 104 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 104 V C 1.958 178.049 176.094 -0.006 0.000 1.055 104 V CA 1.715 64.007 62.300 -0.013 0.000 1.038 104 V CB -0.383 31.415 31.823 -0.043 0.000 0.651 104 V HN 0.059 nan 8.190 nan 0.000 0.450 105 D N -0.066 120.335 120.400 0.001 0.000 2.084 105 D HA -0.139 4.500 4.640 -0.001 0.000 0.194 105 D C 2.307 178.609 176.300 0.003 0.000 0.990 105 D CA 1.954 55.952 54.000 -0.002 0.000 0.826 105 D CB -0.601 40.200 40.800 0.000 0.000 0.971 105 D HN 0.389 nan 8.370 nan 0.000 0.453 106 T N 0.342 114.907 114.554 0.018 0.000 2.699 106 T HA -0.209 4.140 4.350 -0.001 0.000 0.268 106 T C 2.187 176.910 174.700 0.038 0.000 1.036 106 T CA 1.277 63.391 62.100 0.023 0.000 1.147 106 T CB -0.736 68.159 68.868 0.046 0.000 0.862 106 T HN 0.277 nan 8.240 nan 0.000 0.446 107 c N 2.089 120.736 118.600 0.078 0.000 2.432 107 c HA -0.066 4.503 4.570 -0.001 0.000 0.277 107 c C 2.880 176.980 174.090 0.018 0.000 1.249 107 c CA 0.657 57.051 56.329 0.108 0.000 1.725 107 c CB -0.972 41.619 42.510 0.135 0.000 2.028 107 c HN 0.419 nan 8.230 nan 0.000 0.477 108 R N 0.179 120.672 120.500 -0.011 0.000 2.081 108 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 108 R C 2.298 178.574 176.300 -0.040 0.000 1.131 108 R CA 1.419 57.495 56.100 -0.039 0.000 0.960 108 R CB -1.046 29.226 30.300 -0.046 0.000 0.856 108 R HN 0.619 nan 8.270 nan 0.000 0.436 109 M N 1.052 120.631 119.600 -0.035 0.000 2.202 109 M HA -0.155 4.325 4.480 -0.001 0.000 0.262 109 M C 1.075 177.335 176.300 -0.067 0.000 1.063 109 M CA 1.637 56.910 55.300 -0.045 0.000 1.097 109 M CB -0.046 32.529 32.600 -0.041 0.000 1.382 109 M HN -0.024 nan 8.290 nan 0.000 0.413 110 K N -0.594 119.758 120.400 -0.079 0.000 2.458 110 K HA 0.118 4.438 4.320 -0.001 0.000 0.194 110 K C 0.864 177.420 176.600 -0.072 0.000 1.024 110 K CA 0.511 56.715 56.287 -0.139 0.000 1.108 110 K CB 0.125 32.442 32.500 -0.305 0.000 0.846 110 K HN 0.631 nan 8.250 nan 0.000 0.518 111 G N 1.484 110.256 108.800 -0.047 0.000 2.175 111 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.244 111 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.244 111 G C -0.147 174.734 174.900 -0.031 0.000 0.982 111 G CA -0.309 44.772 45.100 -0.032 0.000 0.641 111 G HN 0.052 nan 8.290 nan 0.000 0.527 112 K N 0.871 121.232 120.400 -0.066 0.000 2.237 112 K HA 0.263 4.582 4.320 -0.001 0.000 0.270 112 K C 0.524 177.111 176.600 -0.022 0.000 1.015 112 K CA -0.627 55.587 56.287 -0.121 0.000 0.949 112 K CB 0.522 32.793 32.500 -0.382 0.000 0.976 112 K HN 0.422 nan 8.250 nan 0.000 0.472 113 H N 2.336 121.382 119.070 -0.040 0.000 2.790 113 H HA -0.036 4.519 4.556 -0.001 0.000 0.358 113 H C 1.075 176.422 175.328 0.031 0.000 1.103 113 H CA 0.881 56.935 56.048 0.010 0.000 1.426 113 H CB 0.947 30.729 29.762 0.034 0.000 1.424 113 H HN 0.548 nan 8.280 nan 0.000 0.599 114 K N 2.421 122.702 120.400 -0.197 0.000 2.113 114 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 114 K C 0.879 177.616 176.600 0.229 0.000 1.047 114 K CA 2.088 58.361 56.287 -0.024 0.000 0.928 114 K CB 0.142 32.582 32.500 -0.100 0.000 0.716 114 K HN 0.581 nan 8.250 nan 0.000 0.446 115 D N 0.376 121.104 120.400 0.548 0.000 2.269 115 D HA -0.104 4.535 4.640 -0.001 0.000 0.208 115 D C 1.338 177.999 176.300 0.601 0.000 0.963 115 D CA 0.966 55.292 54.000 0.544 0.000 0.864 115 D CB 0.096 41.123 40.800 0.379 0.000 0.936 115 D HN 0.430 nan 8.370 nan 0.000 0.505 116 E N -0.546 119.920 120.200 0.444 0.000 2.250 116 E HA 0.019 4.368 4.350 -0.001 0.000 0.192 116 E C 0.471 177.386 176.600 0.524 0.000 0.986 116 E CA 0.177 56.858 56.400 0.469 0.000 0.849 116 E CB 0.302 30.214 29.700 0.354 0.000 0.797 116 E HN 0.120 nan 8.360 nan 0.000 0.482 117 c N 2.864 121.583 118.600 0.198 0.000 3.057 117 c HA 0.228 4.797 4.570 -0.001 0.000 0.563 117 c C 0.040 173.917 174.090 -0.355 0.000 1.129 117 c CA -0.427 55.913 56.329 0.019 0.000 1.284 117 c CB -2.073 40.401 42.510 -0.060 0.000 1.532 117 c HN 0.289 nan 8.230 nan 0.000 0.631 118 H N 0.005 119.155 119.070 0.133 0.000 2.960 118 H HA 0.271 4.827 4.556 -0.001 0.000 0.338 118 H C -0.688 174.462 175.328 -0.295 0.000 1.261 118 H CA -0.728 55.220 56.048 -0.167 0.000 1.136 118 H CB 1.021 30.540 29.762 -0.406 0.000 1.875 118 H HN 0.100 nan 8.280 nan 0.000 0.550 119 N N 1.226 119.741 118.700 -0.309 0.000 2.482 119 N HA 0.122 4.861 4.740 -0.001 0.000 0.242 119 N C -1.391 173.801 175.510 -0.529 0.000 1.100 119 N CA -0.090 52.688 53.050 -0.453 0.000 0.946 119 N CB -0.566 37.531 38.487 -0.650 0.000 1.227 119 N HN 0.226 nan 8.380 nan 0.000 0.508 120 F N 3.816 123.628 119.950 -0.230 0.000 2.411 120 F HA 0.360 4.886 4.527 -0.001 0.000 0.355 120 F C 0.613 176.281 175.800 -0.220 0.000 1.117 120 F CA -0.939 56.958 58.000 -0.171 0.000 1.139 120 F CB 0.698 39.629 39.000 -0.115 0.000 1.120 120 F HN 0.193 nan 8.300 nan 0.000 0.493 121 I N 5.122 125.668 120.570 -0.040 0.000 2.436 121 I HA 0.069 4.238 4.170 -0.001 0.000 0.289 121 I C 0.803 176.922 176.117 0.003 0.000 1.083 121 I CA 0.075 61.334 61.300 -0.069 0.000 1.372 121 I CB 0.718 38.690 38.000 -0.047 0.000 1.408 121 I HN 0.631 nan 8.210 nan 0.000 0.516 122 K N 4.418 124.805 120.400 -0.023 0.000 2.440 122 K HA 0.288 4.608 4.320 -0.001 0.000 0.207 122 K C -0.336 176.278 176.600 0.024 0.000 1.112 122 K CA 0.258 56.547 56.287 0.003 0.000 1.036 122 K CB 1.409 33.893 32.500 -0.027 0.000 0.935 122 K HN 0.342 nan 8.250 nan 0.000 0.564 123 V N 2.267 122.199 119.914 0.029 0.000 2.577 123 V HA 0.415 4.534 4.120 -0.001 0.000 0.303 123 V C -1.292 174.857 176.094 0.092 0.000 1.042 123 V CA -1.058 61.291 62.300 0.081 0.000 0.872 123 V CB 2.077 33.977 31.823 0.127 0.000 0.998 123 V HN 0.036 nan 8.190 nan 0.000 0.423 124 L N 7.011 128.298 121.223 0.106 0.000 2.482 124 L HA 0.776 5.115 4.340 -0.001 0.000 0.269 124 L C -1.567 175.370 176.870 0.112 0.000 0.967 124 L CA 0.067 54.959 54.840 0.086 0.000 0.851 124 L CB 1.457 43.525 42.059 0.015 0.000 1.242 124 L HN 0.595 nan 8.230 nan 0.000 0.404 125 L N 3.794 125.140 121.223 0.205 0.000 2.445 125 L HA 0.518 4.857 4.340 -0.001 0.000 0.262 125 L C -0.462 176.539 176.870 0.220 0.000 0.974 125 L CA -0.923 54.064 54.840 0.245 0.000 0.822 125 L CB 2.355 44.660 42.059 0.409 0.000 1.339 125 L HN 0.541 nan 8.230 nan 0.000 0.409 126 K N 2.503 122.976 120.400 0.121 0.000 2.363 126 K HA 0.067 4.386 4.320 -0.001 0.000 0.289 126 K C 0.606 177.223 176.600 0.027 0.000 1.063 126 K CA 0.055 56.378 56.287 0.059 0.000 0.967 126 K CB 0.822 33.334 32.500 0.020 0.000 0.987 126 K HN 0.561 nan 8.250 nan 0.000 0.473 127 K N 3.105 123.488 120.400 -0.027 0.000 2.098 127 K HA -0.092 4.227 4.320 -0.001 0.000 0.203 127 K C 0.084 176.534 176.600 -0.250 0.000 1.051 127 K CA 1.374 57.462 56.287 -0.331 0.000 0.957 127 K CB 0.169 32.567 32.500 -0.170 0.000 0.738 127 K HN 0.830 nan 8.250 nan 0.000 0.447 128 N N -1.924 116.723 118.700 -0.087 0.000 3.364 128 N HA 0.052 4.791 4.740 -0.001 0.000 0.294 128 N C -0.498 175.007 175.510 -0.008 0.000 1.562 128 N CA -0.602 52.415 53.050 -0.055 0.000 0.862 128 N CB 0.070 38.525 38.487 -0.053 0.000 1.691 128 N HN -0.295 nan 8.380 nan 0.000 0.572 129 D N -0.919 119.479 120.400 -0.004 0.000 2.309 129 D HA -0.047 4.592 4.640 -0.001 0.000 0.212 129 D C -0.289 176.025 176.300 0.023 0.000 0.968 129 D CA 1.136 55.143 54.000 0.010 0.000 0.882 129 D CB -0.066 40.737 40.800 0.005 0.000 0.918 129 D HN 0.472 nan 8.370 nan 0.000 0.503 130 D N -0.782 119.632 120.400 0.023 0.000 2.469 130 D HA 0.063 4.703 4.640 -0.001 0.000 0.213 130 D C -0.145 176.204 176.300 0.083 0.000 1.135 130 D CA 0.252 54.271 54.000 0.030 0.000 0.834 130 D CB 1.155 41.945 40.800 -0.017 0.000 1.009 130 D HN -0.029 nan 8.370 nan 0.000 0.507 131 T N 1.174 115.795 114.554 0.111 0.000 2.928 131 T HA 0.440 4.790 4.350 -0.001 0.000 0.296 131 T C -0.056 174.755 174.700 0.185 0.000 1.000 131 T CA -0.540 61.687 62.100 0.211 0.000 0.989 131 T CB 2.133 71.161 68.868 0.267 0.000 1.005 131 T HN -0.114 nan 8.240 nan 0.000 0.442 132 L N 3.068 124.428 121.223 0.228 0.000 2.289 132 L HA 0.558 4.897 4.340 -0.001 0.000 0.285 132 L C -0.523 176.526 176.870 0.298 0.000 1.049 132 L CA -0.938 54.021 54.840 0.197 0.000 0.804 132 L CB 0.860 42.986 42.059 0.111 0.000 1.195 132 L HN 0.600 nan 8.230 nan 0.000 0.428 133 F N 4.460 124.528 119.950 0.198 0.000 2.404 133 F HA 0.508 5.034 4.527 -0.002 0.000 0.358 133 F C -0.427 175.497 175.800 0.207 0.000 1.120 133 F CA -0.370 57.789 58.000 0.266 0.000 1.144 133 F CB 0.964 40.247 39.000 0.471 0.000 1.133 133 F HN 0.041 nan 8.300 nan 0.000 0.495 134 V N 5.763 125.532 119.914 -0.240 0.000 2.531 134 V HA 0.426 4.546 4.120 -0.001 0.000 0.301 134 V C -0.805 175.207 176.094 -0.137 0.000 1.034 134 V CA -0.791 61.465 62.300 -0.074 0.000 0.865 134 V CB 1.476 33.345 31.823 0.078 0.000 0.995 134 V HN 0.914 nan 8.190 nan 0.000 0.424 135 c N 3.092 121.658 118.600 -0.057 0.000 2.563 135 c HA 0.975 5.544 4.570 -0.001 0.000 0.314 135 c C 0.652 174.660 174.090 -0.137 0.000 1.199 135 c CA -0.699 55.591 56.329 -0.066 0.000 1.564 135 c CB 1.279 43.740 42.510 -0.082 0.000 2.173 135 c HN 1.104 nan 8.230 nan 0.000 0.485 136 G N 0.376 108.968 108.800 -0.346 0.000 2.563 136 G HA2 0.532 4.491 3.960 -0.001 0.000 0.302 136 G HA3 0.532 4.491 3.960 -0.001 0.000 0.302 136 G C 0.635 175.289 174.900 -0.411 0.000 1.301 136 G CA 0.295 45.095 45.100 -0.499 0.000 0.965 136 G HN 0.834 nan 8.290 nan 0.000 0.480 137 T N -0.815 113.558 114.554 -0.301 0.000 2.881 137 T HA -0.156 4.194 4.350 -0.001 0.000 0.270 137 T C 1.362 175.884 174.700 -0.297 0.000 1.068 137 T CA 1.189 63.107 62.100 -0.303 0.000 1.131 137 T CB -0.292 68.425 68.868 -0.251 0.000 0.871 137 T HN 1.124 nan 8.240 nan 0.000 0.479 138 N N 1.449 119.958 118.700 -0.318 0.000 2.725 138 N HA -0.242 4.498 4.740 -0.001 0.000 0.251 138 N C 0.355 175.810 175.510 -0.092 0.000 1.031 138 N CA 1.263 54.149 53.050 -0.273 0.000 0.720 138 N CB -1.784 36.544 38.487 -0.265 0.000 0.930 138 N HN 1.375 nan 8.380 nan 0.000 0.543 139 A N -0.028 122.789 122.820 -0.004 0.000 2.667 139 A HA -0.142 4.178 4.320 -0.001 0.000 0.298 139 A C 0.867 178.655 177.584 0.340 0.000 1.483 139 A CA 0.945 53.086 52.037 0.175 0.000 0.738 139 A CB -2.510 16.542 19.000 0.088 0.000 1.067 139 A HN 1.389 nan 8.150 nan 0.000 0.451 140 F N -2.524 117.437 119.950 0.018 0.000 3.039 140 F HA -0.188 4.339 4.527 -0.001 0.000 0.287 140 F C 0.608 176.501 175.800 0.156 0.000 0.956 140 F CA 1.395 59.455 58.000 0.099 0.000 0.971 140 F CB -1.273 37.762 39.000 0.059 0.000 0.943 140 F HN 0.908 nan 8.300 nan 0.000 0.766 141 N N 0.084 118.760 118.700 -0.041 0.000 2.679 141 N HA 0.286 5.025 4.740 -0.001 0.000 0.240 141 N C -2.998 172.358 175.510 -0.256 0.000 1.537 141 N CA -1.675 51.317 53.050 -0.097 0.000 0.793 141 N CB 0.928 39.447 38.487 0.053 0.000 1.391 141 N HN -0.232 nan 8.380 nan 0.000 0.524 142 P HA 0.015 nan 4.420 nan 0.000 0.261 142 P C -0.647 176.518 177.300 -0.226 0.000 1.165 142 P CA 0.586 63.443 63.100 -0.406 0.000 0.759 142 P CB 0.707 32.092 31.700 -0.526 0.000 0.772 143 S N 2.508 118.108 115.700 -0.166 0.000 2.564 143 S HA 0.671 5.140 4.470 -0.001 0.000 0.274 143 S C -1.349 173.235 174.600 -0.025 0.000 1.124 143 S CA -0.488 57.677 58.200 -0.057 0.000 0.869 143 S CB 0.755 64.007 63.200 0.087 0.000 1.105 143 S HN 0.448 nan 8.310 nan 0.000 0.472 144 c N 2.998 121.417 118.600 -0.303 0.000 2.634 144 c HA 0.820 5.389 4.570 -0.001 0.000 0.313 144 c C -0.258 173.107 174.090 -1.209 0.000 1.198 144 c CA -0.690 55.230 56.329 -0.682 0.000 1.605 144 c CB 1.589 43.607 42.510 -0.821 0.000 2.196 144 c HN 0.940 nan 8.230 nan 0.000 0.486 145 R N 1.622 121.566 120.500 -0.928 0.000 2.739 145 R HA 0.425 4.764 4.340 -0.001 0.000 0.271 145 R C -1.539 174.494 176.300 -0.445 0.000 1.010 145 R CA -0.720 54.921 56.100 -0.765 0.000 0.897 145 R CB 1.875 31.654 30.300 -0.868 0.000 1.236 145 R HN 0.687 nan 8.270 nan 0.000 0.466 146 N N 1.087 119.530 118.700 -0.428 0.000 2.443 146 N HA 0.372 5.111 4.740 -0.001 0.000 0.295 146 N C -1.303 173.865 175.510 -0.568 0.000 1.076 146 N CA -0.014 52.808 53.050 -0.380 0.000 0.919 146 N CB 1.177 39.293 38.487 -0.618 0.000 1.176 146 N HN 0.349 nan 8.380 nan 0.000 0.487 147 Y N 0.229 120.489 120.300 -0.067 0.000 2.462 147 Y HA 0.349 4.898 4.550 -0.001 0.000 0.346 147 Y C 0.543 176.651 175.900 0.347 0.000 0.976 147 Y CA -0.918 57.248 58.100 0.111 0.000 1.044 147 Y CB 1.480 39.963 38.460 0.038 0.000 1.230 147 Y HN 0.089 nan 8.280 nan 0.000 0.455 148 R N 1.947 122.745 120.500 0.497 0.000 2.401 148 R HA 0.090 4.429 4.340 -0.001 0.000 0.299 148 R C 0.751 177.189 176.300 0.230 0.000 1.064 148 R CA 0.089 56.353 56.100 0.274 0.000 1.000 148 R CB 0.955 31.331 30.300 0.126 0.000 0.973 148 R HN 0.690 nan 8.270 nan 0.000 0.438 149 V N 3.028 123.047 119.914 0.174 0.000 2.343 149 V HA -0.299 3.820 4.120 -0.001 0.000 0.247 149 V C 2.033 178.212 176.094 0.141 0.000 1.051 149 V CA 2.392 64.789 62.300 0.161 0.000 1.036 149 V CB -0.476 31.424 31.823 0.128 0.000 0.654 149 V HN 0.765 nan 8.190 nan 0.000 0.451 150 D N 0.813 121.272 120.400 0.098 0.000 2.097 150 D HA -0.182 4.458 4.640 -0.001 0.000 0.197 150 D C 1.955 178.302 176.300 0.078 0.000 0.984 150 D CA 2.211 56.255 54.000 0.074 0.000 0.826 150 D CB -0.897 39.928 40.800 0.042 0.000 0.973 150 D HN 0.564 nan 8.370 nan 0.000 0.460 151 T N -2.587 112.020 114.554 0.088 0.000 3.044 151 T HA 0.238 4.587 4.350 -0.001 0.000 0.250 151 T C 1.471 176.244 174.700 0.123 0.000 1.081 151 T CA -0.106 62.047 62.100 0.088 0.000 1.040 151 T CB -0.372 68.539 68.868 0.072 0.000 0.962 151 T HN 0.255 nan 8.240 nan 0.000 0.506 152 L N 0.413 121.735 121.223 0.165 0.000 4.001 152 L HA -0.179 4.161 4.340 -0.001 0.000 0.413 152 L C -0.247 176.805 176.870 0.304 0.000 1.185 152 L CA 0.582 55.542 54.840 0.201 0.000 0.963 152 L CB -1.796 40.333 42.059 0.116 0.000 1.976 152 L HN 0.551 nan 8.230 nan 0.000 0.939 153 E N -0.262 120.113 120.200 0.293 0.000 2.214 153 E HA 0.364 4.714 4.350 -0.001 0.000 0.274 153 E C 0.309 176.996 176.600 0.145 0.000 0.977 153 E CA -0.394 56.152 56.400 0.242 0.000 0.827 153 E CB 1.909 31.681 29.700 0.119 0.000 1.130 153 E HN 0.044 nan 8.360 nan 0.000 0.394 154 T N 2.014 116.415 114.554 -0.255 0.000 2.899 154 T HA 0.411 4.760 4.350 -0.001 0.000 0.295 154 T C -0.890 173.670 174.700 -0.233 0.000 1.033 154 T CA -0.341 61.296 62.100 -0.772 0.000 1.084 154 T CB 0.088 68.263 68.868 -1.156 0.000 0.979 154 T HN 0.379 nan 8.240 nan 0.000 0.532 155 F N 0.977 120.735 119.950 -0.319 0.000 2.578 155 F HA 0.748 5.275 4.527 -0.001 0.000 0.311 155 F C 0.198 175.913 175.800 -0.141 0.000 1.094 155 F CA -0.177 57.719 58.000 -0.173 0.000 0.923 155 F CB 0.892 39.831 39.000 -0.101 0.000 1.230 155 F HN 1.040 nan 8.300 nan 0.000 0.450 156 G N 1.863 110.640 108.800 -0.039 0.000 2.725 156 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.220 156 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.220 156 G C -1.605 173.210 174.900 -0.141 0.000 1.357 156 G CA -0.451 44.598 45.100 -0.085 0.000 0.866 156 G HN 0.946 nan 8.290 nan 0.000 0.548 157 D N 0.632 120.990 120.400 -0.070 0.000 2.253 157 D HA 0.445 5.084 4.640 -0.001 0.000 0.249 157 D C 0.753 177.053 176.300 -0.001 0.000 1.049 157 D CA -0.256 53.717 54.000 -0.046 0.000 0.929 157 D CB 1.556 42.359 40.800 0.004 0.000 1.176 157 D HN 0.636 nan 8.370 nan 0.000 0.437 158 E N 0.482 120.619 120.200 -0.103 0.000 2.415 158 E HA 0.230 4.579 4.350 -0.001 0.000 0.262 158 E C -0.899 175.721 176.600 0.034 0.000 1.038 158 E CA 0.020 56.312 56.400 -0.181 0.000 0.921 158 E CB 0.367 29.962 29.700 -0.174 0.000 0.950 158 E HN 0.311 nan 8.360 nan 0.000 0.438 159 F N 0.066 119.980 119.950 -0.060 0.000 2.685 159 F HA 0.405 4.931 4.527 -0.001 0.000 0.315 159 F C -0.355 175.456 175.800 0.017 0.000 1.126 159 F CA -1.362 56.630 58.000 -0.013 0.000 0.950 159 F CB 0.784 39.783 39.000 -0.001 0.000 1.360 159 F HN 0.235 nan 8.300 nan 0.000 0.469 160 S N -0.348 115.499 115.700 0.244 0.000 2.558 160 S HA 0.409 4.878 4.470 -0.001 0.000 0.288 160 S C 0.878 175.531 174.600 0.089 0.000 1.318 160 S CA 0.337 58.606 58.200 0.115 0.000 1.056 160 S CB 0.348 63.616 63.200 0.114 0.000 0.853 160 S HN 1.162 nan 8.310 nan 0.000 0.505 161 G N 3.935 112.723 108.800 -0.021 0.000 3.277 161 G HA2 0.165 4.124 3.960 -0.001 0.000 0.243 161 G HA3 0.165 4.124 3.960 -0.001 0.000 0.243 161 G C 0.295 175.149 174.900 -0.077 0.000 1.107 161 G CA -0.441 44.632 45.100 -0.044 0.000 0.771 161 G HN 0.692 nan 8.290 nan 0.000 0.544 162 M N 1.432 120.989 119.600 -0.072 0.000 2.284 162 M HA 0.334 4.813 4.480 -0.001 0.000 0.351 162 M C 1.366 177.569 176.300 -0.163 0.000 1.443 162 M CA 1.129 56.373 55.300 -0.093 0.000 1.031 162 M CB 0.426 33.003 32.600 -0.038 0.000 1.893 162 M HN 0.552 nan 8.290 nan 0.000 0.456 163 A N 3.719 126.429 122.820 -0.183 0.000 3.396 163 A HA -0.273 4.046 4.320 -0.001 0.000 0.267 163 A C 1.356 178.830 177.584 -0.183 0.000 1.139 163 A CA 2.009 53.842 52.037 -0.339 0.000 1.115 163 A CB -1.452 16.965 19.000 -0.971 0.000 1.133 163 A HN 0.944 nan 8.150 nan 0.000 0.920 164 R N -2.390 118.076 120.500 -0.056 0.000 2.221 164 R HA 0.361 4.700 4.340 -0.001 0.000 0.195 164 R C 0.540 176.862 176.300 0.036 0.000 0.956 164 R CA 1.016 57.153 56.100 0.060 0.000 1.064 164 R CB 0.856 31.257 30.300 0.169 0.000 1.049 164 R HN 0.814 nan 8.270 nan 0.000 0.534 165 C N 1.759 121.042 119.300 -0.027 0.000 2.686 165 C HA 0.567 5.026 4.460 -0.001 0.000 0.318 165 C C -2.550 172.377 174.990 -0.105 0.000 1.160 165 C CA -2.591 56.391 59.018 -0.060 0.000 1.396 165 C CB 1.909 29.591 27.740 -0.097 0.000 1.924 165 C HN 0.140 nan 8.230 nan 0.000 0.471 166 P HA 0.173 nan 4.420 nan 0.000 0.274 166 P C -0.275 176.901 177.300 -0.207 0.000 1.246 166 P CA 0.204 63.277 63.100 -0.044 0.000 0.795 166 P CB 0.712 32.401 31.700 -0.019 0.000 1.006 167 Y N -1.320 118.753 120.300 -0.378 0.000 2.365 167 Y HA 0.011 4.560 4.550 -0.001 0.000 0.293 167 Y C 1.393 176.529 175.900 -1.272 0.000 1.119 167 Y CA 0.649 58.340 58.100 -0.681 0.000 1.203 167 Y CB 0.300 38.411 38.460 -0.581 0.000 1.026 167 Y HN 0.258 nan 8.280 nan 0.000 0.549 168 D N -0.163 119.709 120.400 -0.880 0.000 2.381 168 D HA 0.297 4.936 4.640 -0.001 0.000 0.235 168 D C 0.662 176.604 176.300 -0.596 0.000 1.068 168 D CA -0.003 53.411 54.000 -0.975 0.000 0.832 168 D CB 1.850 42.003 40.800 -1.079 0.000 1.101 168 D HN 0.156 nan 8.370 nan 0.000 0.515 169 A N 4.520 127.011 122.820 -0.548 0.000 2.076 169 A HA -0.162 4.157 4.320 -0.001 0.000 0.220 169 A C 1.796 179.209 177.584 -0.285 0.000 1.160 169 A CA 1.223 52.980 52.037 -0.466 0.000 0.653 169 A CB -0.163 18.242 19.000 -0.993 0.000 0.801 169 A HN 0.615 nan 8.150 nan 0.000 0.455 170 K N -0.653 119.609 120.400 -0.229 0.000 2.366 170 K HA 0.012 4.331 4.320 -0.001 0.000 0.198 170 K C -0.058 176.625 176.600 0.138 0.000 1.044 170 K CA 0.143 56.410 56.287 -0.033 0.000 0.973 170 K CB -0.074 32.439 32.500 0.022 0.000 0.767 170 K HN 0.715 nan 8.250 nan 0.000 0.475 171 H N -0.068 118.967 119.070 -0.059 0.000 2.629 171 H HA 0.249 4.804 4.556 -0.001 0.000 0.357 171 H C -0.128 175.151 175.328 -0.083 0.000 1.121 171 H CA -0.934 55.087 56.048 -0.044 0.000 1.406 171 H CB 1.060 30.796 29.762 -0.043 0.000 1.456 171 H HN 0.122 nan 8.280 nan 0.000 0.579 172 A N 3.501 126.259 122.820 -0.102 0.000 2.354 172 A HA 0.228 4.547 4.320 -0.001 0.000 0.269 172 A C 0.007 177.564 177.584 -0.046 0.000 1.109 172 A CA -0.658 51.264 52.037 -0.192 0.000 0.800 172 A CB 0.258 18.866 19.000 -0.652 0.000 1.045 172 A HN 0.910 nan 8.150 nan 0.000 0.489 173 N N 0.871 119.590 118.700 0.031 0.000 2.591 173 N HA 0.508 5.247 4.740 -0.001 0.000 0.263 173 N C -1.723 173.837 175.510 0.084 0.000 1.308 173 N CA -0.524 52.576 53.050 0.083 0.000 0.837 173 N CB 1.295 39.814 38.487 0.054 0.000 1.548 173 N HN 0.424 nan 8.380 nan 0.000 0.493 174 I N 0.253 120.861 120.570 0.064 0.000 2.474 174 I HA 0.704 4.873 4.170 -0.001 0.000 0.294 174 I C -0.474 175.687 176.117 0.073 0.000 1.005 174 I CA -0.770 60.585 61.300 0.092 0.000 1.113 174 I CB 1.881 39.970 38.000 0.148 0.000 1.289 174 I HN 0.850 nan 8.210 nan 0.000 0.436 175 A N 6.350 129.216 122.820 0.077 0.000 2.488 175 A HA 0.879 5.198 4.320 -0.001 0.000 0.298 175 A C -1.850 175.753 177.584 0.032 0.000 1.044 175 A CA -0.396 51.671 52.037 0.051 0.000 0.693 175 A CB 1.885 20.917 19.000 0.053 0.000 1.272 175 A HN 0.541 nan 8.150 nan 0.000 0.402 176 L N 1.640 122.855 121.223 -0.013 0.000 2.611 176 L HA 0.746 5.086 4.340 -0.001 0.000 0.260 176 L C -2.186 174.686 176.870 0.002 0.000 0.924 176 L CA -0.415 54.442 54.840 0.028 0.000 0.901 176 L CB 1.293 43.383 42.059 0.053 0.000 1.369 176 L HN 0.579 nan 8.230 nan 0.000 0.415 177 F N 3.638 123.648 119.950 0.099 0.000 2.394 177 F HA 0.808 5.335 4.527 -0.001 0.000 0.340 177 F C 0.582 176.467 175.800 0.143 0.000 1.105 177 F CA 0.280 58.333 58.000 0.088 0.000 1.124 177 F CB 1.955 40.959 39.000 0.006 0.000 1.145 177 F HN 0.675 nan 8.300 nan 0.000 0.505 178 A N 2.657 125.743 122.820 0.443 0.000 2.429 178 A HA 0.506 4.825 4.320 -0.001 0.000 0.289 178 A C -0.641 177.101 177.584 0.264 0.000 1.043 178 A CA -0.744 51.480 52.037 0.311 0.000 0.722 178 A CB 0.603 19.767 19.000 0.273 0.000 1.243 178 A HN 0.805 nan 8.150 nan 0.000 0.415 179 D N 1.789 122.279 120.400 0.151 0.000 2.708 179 D HA -0.220 4.419 4.640 -0.001 0.000 0.236 179 D C 1.254 177.601 176.300 0.077 0.000 1.146 179 D CA 2.807 56.861 54.000 0.091 0.000 0.662 179 D CB -1.084 39.766 40.800 0.083 0.000 1.059 179 D HN 2.101 nan 8.370 nan 0.000 0.428 180 G N -0.713 108.136 108.800 0.081 0.000 2.225 180 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.254 180 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.254 180 G C 0.311 175.319 174.900 0.180 0.000 0.988 180 G CA 0.739 45.859 45.100 0.034 0.000 0.625 180 G HN 0.482 nan 8.290 nan 0.000 0.527 181 K N 0.033 120.541 120.400 0.180 0.000 2.172 181 K HA 0.640 4.959 4.320 -0.001 0.000 0.276 181 K C -0.438 176.132 176.600 -0.049 0.000 1.013 181 K CA -0.871 55.420 56.287 0.007 0.000 0.913 181 K CB 2.134 34.531 32.500 -0.171 0.000 1.055 181 K HN 0.130 nan 8.250 nan 0.000 0.461 182 L N 3.944 124.981 121.223 -0.310 0.000 2.257 182 L HA 0.265 4.604 4.340 -0.001 0.000 0.290 182 L C -1.434 175.195 176.870 -0.400 0.000 1.044 182 L CA -0.146 54.357 54.840 -0.562 0.000 0.810 182 L CB 0.005 41.631 42.059 -0.723 0.000 1.193 182 L HN 0.410 nan 8.230 nan 0.000 0.425 183 Y N 3.550 123.797 120.300 -0.088 0.000 2.326 183 Y HA 0.615 5.165 4.550 -0.002 0.000 0.337 183 Y C 0.553 176.513 175.900 0.100 0.000 1.023 183 Y CA -0.172 57.999 58.100 0.117 0.000 1.143 183 Y CB 1.565 40.144 38.460 0.199 0.000 1.183 183 Y HN 0.691 nan 8.280 nan 0.000 0.485 184 S N 1.404 117.270 115.700 0.277 0.000 2.564 184 S HA 0.946 5.415 4.470 -0.001 0.000 0.274 184 S C -1.205 173.406 174.600 0.017 0.000 1.124 184 S CA -0.971 57.319 58.200 0.149 0.000 0.869 184 S CB 1.949 65.216 63.200 0.112 0.000 1.105 184 S HN 0.861 nan 8.310 nan 0.000 0.472 185 A N 1.154 123.859 122.820 -0.192 0.000 2.375 185 A HA 0.934 5.253 4.320 -0.001 0.000 0.295 185 A C -0.149 177.105 177.584 -0.550 0.000 1.066 185 A CA -0.400 51.196 52.037 -0.736 0.000 0.722 185 A CB 1.488 19.645 19.000 -1.406 0.000 1.206 185 A HN 1.352 nan 8.150 nan 0.000 0.435 186 T N 0.060 114.432 114.554 -0.303 0.000 2.676 186 T HA 0.531 4.880 4.350 -0.001 0.000 0.294 186 T C -1.383 173.411 174.700 0.156 0.000 1.647 186 T CA 0.462 62.605 62.100 0.073 0.000 0.992 186 T CB 0.421 69.310 68.868 0.036 0.000 1.951 186 T HN 1.897 nan 8.240 nan 0.000 0.446 187 V N 0.942 120.949 119.914 0.156 0.000 2.769 187 V HA 0.790 4.909 4.120 -0.001 0.000 0.312 187 V C 1.281 177.452 176.094 0.129 0.000 1.058 187 V CA 0.387 62.761 62.300 0.124 0.000 0.952 187 V CB 1.087 32.983 31.823 0.122 0.000 1.019 187 V HN 1.155 nan 8.190 nan 0.000 0.445 188 T N -1.451 113.146 114.554 0.072 0.000 3.065 188 T HA 0.132 4.481 4.350 -0.001 0.000 0.252 188 T C 0.303 175.131 174.700 0.215 0.000 1.099 188 T CA 0.666 62.822 62.100 0.093 0.000 1.063 188 T CB -0.404 68.449 68.868 -0.024 0.000 0.948 188 T HN 0.977 nan 8.240 nan 0.000 0.506 189 D N -0.363 120.065 120.400 0.047 0.000 2.575 189 D HA 0.211 4.850 4.640 -0.001 0.000 0.236 189 D C 0.584 176.517 176.300 -0.613 0.000 1.075 189 D CA -1.236 52.688 54.000 -0.128 0.000 0.860 189 D CB 1.180 41.960 40.800 -0.033 0.000 1.475 189 D HN 0.001 nan 8.370 nan 0.000 0.474 190 F N 1.000 120.424 119.950 -0.878 0.000 2.085 190 F HA -0.215 4.311 4.527 -0.001 0.000 0.299 190 F C 1.726 177.326 175.800 -0.334 0.000 1.096 190 F CA 1.546 59.074 58.000 -0.787 0.000 1.227 190 F CB 0.051 38.898 39.000 -0.256 0.000 0.983 190 F HN 0.317 nan 8.300 nan 0.000 0.482 191 L N 0.256 121.541 121.223 0.104 0.000 2.552 191 L HA 0.106 4.445 4.340 -0.001 0.000 0.227 191 L C 1.483 178.377 176.870 0.039 0.000 1.146 191 L CA 0.482 55.391 54.840 0.116 0.000 0.858 191 L CB -0.894 41.228 42.059 0.105 0.000 0.969 191 L HN 0.321 nan 8.230 nan 0.000 0.451 192 A N -0.184 122.619 122.820 -0.028 0.000 2.822 192 A HA -0.237 4.082 4.320 -0.001 0.000 0.287 192 A C 1.130 178.719 177.584 0.009 0.000 1.479 192 A CA 1.024 53.075 52.037 0.022 0.000 0.779 192 A CB -2.116 16.971 19.000 0.146 0.000 1.022 192 A HN 0.482 nan 8.150 nan 0.000 0.532 193 I N -0.996 119.569 120.570 -0.009 0.000 2.731 193 I HA 0.012 4.182 4.170 -0.001 0.000 0.260 193 I C 1.106 177.169 176.117 -0.090 0.000 1.138 193 I CA 0.870 62.154 61.300 -0.028 0.000 1.461 193 I CB 0.088 38.087 38.000 -0.002 0.000 1.128 193 I HN 0.444 nan 8.210 nan 0.000 0.438 194 D N 2.293 122.639 120.400 -0.091 0.000 2.563 194 D HA 0.288 4.927 4.640 -0.001 0.000 0.222 194 D C 0.106 176.377 176.300 -0.048 0.000 1.145 194 D CA -0.155 53.768 54.000 -0.129 0.000 1.001 194 D CB 0.230 40.963 40.800 -0.113 0.000 1.049 194 D HN 0.170 nan 8.370 nan 0.000 0.515 195 A N 2.060 124.868 122.820 -0.020 0.000 2.425 195 A HA 0.505 4.824 4.320 -0.001 0.000 0.249 195 A C -0.235 177.401 177.584 0.086 0.000 1.084 195 A CA -0.352 51.739 52.037 0.089 0.000 0.781 195 A CB 0.950 19.996 19.000 0.077 0.000 1.019 195 A HN 0.413 nan 8.150 nan 0.000 0.490 196 V N 3.461 123.445 119.914 0.116 0.000 3.012 196 V HA 0.568 4.687 4.120 -0.001 0.000 0.307 196 V C -1.089 174.911 176.094 -0.157 0.000 1.166 196 V CA -0.644 61.653 62.300 -0.005 0.000 0.974 196 V CB 2.001 33.800 31.823 -0.039 0.000 1.040 196 V HN 0.776 nan 8.190 nan 0.000 0.428 197 I N 5.920 126.395 120.570 -0.158 0.000 2.354 197 I HA 0.513 4.683 4.170 -0.001 0.000 0.292 197 I C -1.295 174.963 176.117 0.235 0.000 0.989 197 I CA -0.539 60.609 61.300 -0.254 0.000 1.188 197 I CB 1.600 39.210 38.000 -0.651 0.000 1.342 197 I HN 0.702 nan 8.210 nan 0.000 0.457 198 Y N 6.594 126.959 120.300 0.108 0.000 2.553 198 Y HA 0.646 5.195 4.550 -0.001 0.000 0.347 198 Y C -1.073 174.935 175.900 0.180 0.000 1.019 198 Y CA -1.015 57.164 58.100 0.132 0.000 1.032 198 Y CB 1.849 40.305 38.460 -0.007 0.000 1.284 198 Y HN 0.475 nan 8.280 nan 0.000 0.466 199 R N 3.121 123.306 120.500 -0.526 0.000 2.604 199 R HA 0.737 5.076 4.340 -0.001 0.000 0.281 199 R C -1.635 174.196 176.300 -0.782 0.000 1.020 199 R CA -0.297 55.482 56.100 -0.534 0.000 0.899 199 R CB 1.672 31.693 30.300 -0.464 0.000 1.205 199 R HN 0.906 nan 8.270 nan 0.000 0.450 200 S N 3.096 118.493 115.700 -0.506 0.000 2.705 200 S HA 0.638 5.107 4.470 -0.001 0.000 0.280 200 S C -0.368 174.099 174.600 -0.222 0.000 1.174 200 S CA -0.783 57.206 58.200 -0.351 0.000 0.823 200 S CB 0.887 63.990 63.200 -0.161 0.000 1.162 200 S HN 0.663 nan 8.310 nan 0.000 0.487 201 L N -0.551 120.591 121.223 -0.136 0.000 3.333 201 L HA -0.046 4.293 4.340 -0.001 0.000 0.334 201 L C 1.123 177.943 176.870 -0.083 0.000 1.110 201 L CA 0.694 55.485 54.840 -0.082 0.000 1.246 201 L CB -1.566 40.482 42.059 -0.019 0.000 1.205 201 L HN 2.165 nan 8.230 nan 0.000 0.505 202 G N -0.368 108.410 108.800 -0.037 0.000 2.198 202 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.257 202 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.257 202 G C 0.192 175.060 174.900 -0.052 0.000 1.042 202 G CA 0.700 45.781 45.100 -0.032 0.000 0.791 202 G HN 1.034 nan 8.290 nan 0.000 0.502 203 D N -1.274 119.090 120.400 -0.060 0.000 2.792 203 D HA -0.165 4.474 4.640 -0.001 0.000 0.231 203 D C 0.706 176.964 176.300 -0.070 0.000 1.160 203 D CA 1.853 55.817 54.000 -0.060 0.000 0.697 203 D CB -1.374 39.398 40.800 -0.046 0.000 1.070 203 D HN 0.755 nan 8.370 nan 0.000 0.426 204 S N -0.660 114.984 115.700 -0.093 0.000 2.634 204 S HA 0.689 5.158 4.470 -0.001 0.000 0.296 204 S C -2.337 172.173 174.600 -0.150 0.000 1.104 204 S CA -1.234 56.898 58.200 -0.112 0.000 0.920 204 S CB 2.374 65.504 63.200 -0.118 0.000 1.111 204 S HN -0.119 nan 8.310 nan 0.000 0.493 205 P HA 0.199 nan 4.420 nan 0.000 0.271 205 P C -0.344 176.786 177.300 -0.283 0.000 1.218 205 P CA -0.343 62.643 63.100 -0.191 0.000 0.780 205 P CB 0.044 31.636 31.700 -0.180 0.000 0.901 206 T N 0.494 114.871 114.554 -0.296 0.000 2.907 206 T HA 0.564 4.913 4.350 -0.001 0.000 0.298 206 T C -0.187 174.205 174.700 -0.513 0.000 1.017 206 T CA -0.511 61.317 62.100 -0.453 0.000 1.118 206 T CB 0.009 68.656 68.868 -0.369 0.000 0.948 206 T HN 0.182 nan 8.240 nan 0.000 0.531 207 L N 2.476 123.244 121.223 -0.759 0.000 2.371 207 L HA 0.783 5.122 4.340 -0.001 0.000 0.262 207 L C -0.017 176.406 176.870 -0.746 0.000 1.006 207 L CA -1.372 52.962 54.840 -0.844 0.000 0.818 207 L CB 2.450 43.684 42.059 -1.374 0.000 1.354 207 L HN 0.930 nan 8.230 nan 0.000 0.415 208 R N -1.091 119.118 120.500 -0.485 0.000 2.764 208 R HA 0.677 5.016 4.340 -0.001 0.000 0.270 208 R C -0.947 175.375 176.300 0.036 0.000 1.014 208 R CA -0.824 55.241 56.100 -0.059 0.000 0.904 208 R CB 1.361 31.735 30.300 0.122 0.000 1.236 208 R HN 0.558 nan 8.270 nan 0.000 0.466 209 T N -0.840 113.821 114.554 0.178 0.000 2.860 209 T HA 0.226 4.575 4.350 -0.001 0.000 0.299 209 T C 0.566 175.038 174.700 -0.381 0.000 1.045 209 T CA -0.806 61.293 62.100 -0.002 0.000 1.071 209 T CB 0.973 69.813 68.868 -0.047 0.000 0.985 209 T HN 0.314 nan 8.240 nan 0.000 0.537 210 V N 2.947 122.260 119.914 -1.002 0.000 2.450 210 V HA 0.086 4.206 4.120 -0.001 0.000 0.281 210 V C 1.073 176.902 176.094 -0.442 0.000 1.019 210 V CA -0.240 61.552 62.300 -0.848 0.000 1.062 210 V CB -0.188 30.861 31.823 -1.290 0.000 0.979 210 V HN 0.883 nan 8.190 nan 0.000 0.477 211 K N 5.017 125.268 120.400 -0.248 0.000 2.484 211 K HA -0.046 4.273 4.320 -0.001 0.000 0.280 211 K C 0.762 177.339 176.600 -0.038 0.000 1.013 211 K CA 0.070 56.275 56.287 -0.137 0.000 1.029 211 K CB -0.048 32.417 32.500 -0.059 0.000 0.902 211 K HN 0.866 nan 8.250 nan 0.000 0.481 212 H N 0.904 119.931 119.070 -0.073 0.000 2.936 212 H HA -0.190 4.365 4.556 -0.001 0.000 0.276 212 H C -0.993 174.316 175.328 -0.032 0.000 1.216 212 H CA 1.112 57.136 56.048 -0.039 0.000 1.132 212 H CB -0.777 28.964 29.762 -0.035 0.000 1.303 212 H HN 0.669 nan 8.280 nan 0.000 0.370 213 D N 0.532 120.949 120.400 0.029 0.000 2.464 213 D HA 0.191 4.830 4.640 -0.001 0.000 0.243 213 D C 1.041 177.440 176.300 0.164 0.000 1.104 213 D CA 0.367 54.406 54.000 0.066 0.000 0.883 213 D CB 0.597 41.356 40.800 -0.069 0.000 1.050 213 D HN 0.247 nan 8.370 nan 0.000 0.524 214 S N 2.758 118.557 115.700 0.165 0.000 2.607 214 S HA -0.021 4.448 4.470 -0.001 0.000 0.224 214 S C 1.376 176.108 174.600 0.220 0.000 0.969 214 S CA 0.320 58.621 58.200 0.169 0.000 0.927 214 S CB 0.117 63.392 63.200 0.125 0.000 0.772 214 S HN 0.334 nan 8.310 nan 0.000 0.533 215 K N -0.234 120.341 120.400 0.291 0.000 2.228 215 K HA 0.081 4.400 4.320 -0.001 0.000 0.202 215 K C 1.329 178.157 176.600 0.380 0.000 1.051 215 K CA 1.042 57.516 56.287 0.311 0.000 0.960 215 K CB -0.109 32.586 32.500 0.324 0.000 0.743 215 K HN 0.452 nan 8.250 nan 0.000 0.458 216 W N 0.824 122.234 121.300 0.184 0.000 2.444 216 W HA 0.157 4.816 4.660 -0.002 0.000 0.308 216 W C 0.352 177.024 176.519 0.254 0.000 1.183 216 W CA 0.426 57.926 57.345 0.257 0.000 1.340 216 W CB 0.100 29.599 29.460 0.066 0.000 1.138 216 W HN -0.155 nan 8.180 nan 0.000 0.510 217 L N 0.303 121.745 121.223 0.365 0.000 2.464 217 L HA 0.358 4.697 4.340 -0.001 0.000 0.266 217 L C -0.476 176.486 176.870 0.154 0.000 0.965 217 L CA -0.811 54.167 54.840 0.231 0.000 0.833 217 L CB 2.327 44.455 42.059 0.115 0.000 1.296 217 L HN -0.378 nan 8.230 nan 0.000 0.405 218 K N 3.582 124.065 120.400 0.137 0.000 2.575 218 K HA 0.305 4.624 4.320 -0.001 0.000 0.236 218 K C -0.656 175.969 176.600 0.042 0.000 0.976 218 K CA -0.370 55.965 56.287 0.081 0.000 0.985 218 K CB 0.698 33.243 32.500 0.076 0.000 1.198 218 K HN 0.586 nan 8.250 nan 0.000 0.464 219 E N 2.110 122.314 120.200 0.006 0.000 2.222 219 E HA -0.180 4.169 4.350 -0.001 0.000 0.189 219 E C -2.343 174.227 176.600 -0.051 0.000 1.415 219 E CA 0.022 56.406 56.400 -0.026 0.000 0.689 219 E CB -0.973 28.721 29.700 -0.010 0.000 1.107 219 E HN 0.488 nan 8.360 nan 0.000 0.350 220 P HA 0.083 nan 4.420 nan 0.000 0.281 220 P C -1.062 176.004 177.300 -0.390 0.000 1.249 220 P CA -0.159 62.791 63.100 -0.250 0.000 0.810 220 P CB 0.574 31.919 31.700 -0.591 0.000 1.008 221 Y N 1.803 121.900 120.300 -0.338 0.000 2.338 221 Y HA 0.436 4.985 4.550 -0.001 0.000 0.328 221 Y C -0.954 174.878 175.900 -0.114 0.000 0.965 221 Y CA -0.971 56.987 58.100 -0.237 0.000 1.208 221 Y CB 0.482 38.908 38.460 -0.056 0.000 1.132 221 Y HN 0.090 nan 8.280 nan 0.000 0.469 222 F N 5.500 125.399 119.950 -0.085 0.000 2.427 222 F HA 0.298 4.824 4.527 -0.001 0.000 0.352 222 F C 0.549 176.389 175.800 0.066 0.000 1.100 222 F CA -0.191 57.852 58.000 0.072 0.000 1.191 222 F CB 0.999 40.006 39.000 0.012 0.000 1.128 222 F HN 0.354 nan 8.300 nan 0.000 0.533 223 V N 0.802 120.971 119.914 0.426 0.000 2.911 223 V HA 0.154 4.273 4.120 -0.001 0.000 0.237 223 V C -0.190 176.057 176.094 0.255 0.000 1.156 223 V CA 0.410 62.891 62.300 0.301 0.000 1.180 223 V CB 0.464 32.458 31.823 0.283 0.000 0.932 223 V HN 0.730 nan 8.190 nan 0.000 0.483 224 Q N -1.001 119.004 119.800 0.342 0.000 2.527 224 Q HA 0.688 5.027 4.340 -0.001 0.000 0.280 224 Q C -1.642 174.569 176.000 0.352 0.000 0.977 224 Q CA 0.196 56.155 55.803 0.261 0.000 0.837 224 Q CB 2.117 30.923 28.738 0.114 0.000 1.454 224 Q HN 0.382 nan 8.270 nan 0.000 0.387 225 A N 1.548 124.473 122.820 0.175 0.000 2.414 225 A HA 0.853 5.172 4.320 -0.001 0.000 0.306 225 A C -1.166 176.429 177.584 0.017 0.000 1.054 225 A CA -0.077 51.956 52.037 -0.006 0.000 0.724 225 A CB 1.439 20.236 19.000 -0.338 0.000 1.267 225 A HN 1.249 nan 8.150 nan 0.000 0.418 226 V N -0.650 119.294 119.914 0.051 0.000 2.823 226 V HA 0.765 4.884 4.120 -0.001 0.000 0.312 226 V C -0.981 175.144 176.094 0.051 0.000 1.072 226 V CA -0.793 61.563 62.300 0.095 0.000 0.937 226 V CB 1.989 33.934 31.823 0.203 0.000 1.013 226 V HN 0.818 nan 8.190 nan 0.000 0.430 227 D N 2.415 122.857 120.400 0.070 0.000 2.359 227 D HA 0.374 5.013 4.640 -0.001 0.000 0.230 227 D C -1.544 174.891 176.300 0.226 0.000 1.118 227 D CA 0.010 54.045 54.000 0.058 0.000 0.844 227 D CB 0.971 41.784 40.800 0.022 0.000 1.059 227 D HN 0.739 nan 8.370 nan 0.000 0.493 228 Y N 4.174 124.549 120.300 0.124 0.000 2.317 228 Y HA 0.464 5.014 4.550 -0.001 0.000 0.325 228 Y C 0.597 176.636 175.900 0.231 0.000 1.066 228 Y CA 0.478 58.701 58.100 0.204 0.000 1.203 228 Y CB 1.068 39.709 38.460 0.303 0.000 1.127 228 Y HN 0.672 nan 8.280 nan 0.000 0.451 229 G N 4.474 113.123 108.800 -0.252 0.000 2.523 229 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.271 229 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.271 229 G C 0.310 175.168 174.900 -0.070 0.000 1.146 229 G CA 0.528 45.526 45.100 -0.171 0.000 0.961 229 G HN 0.533 nan 8.290 nan 0.000 0.549 230 D N 0.811 121.163 120.400 -0.081 0.000 2.340 230 D HA 0.319 4.958 4.640 -0.001 0.000 0.220 230 D C 0.302 176.274 176.300 -0.546 0.000 1.039 230 D CA 0.837 54.633 54.000 -0.340 0.000 0.866 230 D CB 0.050 40.542 40.800 -0.512 0.000 0.913 230 D HN 0.384 nan 8.370 nan 0.000 0.523 231 Y N -0.321 119.892 120.300 -0.145 0.000 2.570 231 Y HA 0.405 4.955 4.550 -0.001 0.000 0.345 231 Y C 0.194 175.831 175.900 -0.438 0.000 1.014 231 Y CA -1.354 56.532 58.100 -0.358 0.000 1.063 231 Y CB 1.673 39.709 38.460 -0.708 0.000 1.272 231 Y HN -0.304 nan 8.280 nan 0.000 0.477 232 I N 2.133 122.466 120.570 -0.396 0.000 2.359 232 I HA 0.227 4.396 4.170 -0.001 0.000 0.294 232 I C -1.013 174.719 176.117 -0.642 0.000 0.987 232 I CA -1.407 59.562 61.300 -0.552 0.000 1.225 232 I CB 0.507 37.998 38.000 -0.847 0.000 1.366 232 I HN 0.537 nan 8.210 nan 0.000 0.466 233 Y N 5.562 125.674 120.300 -0.313 0.000 2.331 233 Y HA 0.484 5.033 4.550 -0.001 0.000 0.338 233 Y C -0.282 175.356 175.900 -0.438 0.000 0.992 233 Y CA -0.474 57.449 58.100 -0.295 0.000 1.121 233 Y CB 1.354 39.696 38.460 -0.198 0.000 1.184 233 Y HN 0.281 nan 8.280 nan 0.000 0.469 234 F N 3.395 123.320 119.950 -0.040 0.000 2.443 234 F HA 0.536 5.062 4.527 -0.001 0.000 0.335 234 F C -0.808 175.004 175.800 0.020 0.000 1.104 234 F CA -0.929 57.144 58.000 0.120 0.000 1.013 234 F CB 0.920 40.049 39.000 0.215 0.000 1.136 234 F HN 0.252 nan 8.300 nan 0.000 0.470 235 F N 4.212 124.456 119.950 0.489 0.000 2.444 235 F HA 0.654 5.180 4.527 -0.002 0.000 0.342 235 F C -0.345 175.755 175.800 0.500 0.000 1.121 235 F CA -0.998 57.194 58.000 0.320 0.000 0.997 235 F CB 1.213 40.284 39.000 0.118 0.000 1.130 235 F HN 0.368 nan 8.300 nan 0.000 0.454 236 F N 0.410 120.555 119.950 0.325 0.000 2.831 236 F HA 0.790 5.316 4.527 -0.001 0.000 0.318 236 F C -1.493 174.415 175.800 0.180 0.000 1.174 236 F CA -1.738 56.422 58.000 0.267 0.000 0.918 236 F CB 1.537 40.705 39.000 0.281 0.000 1.364 236 F HN 0.388 nan 8.300 nan 0.000 0.475 237 R N 0.563 121.226 120.500 0.270 0.000 2.854 237 R HA 0.867 5.206 4.340 -0.001 0.000 0.271 237 R C -1.711 174.712 176.300 0.206 0.000 0.994 237 R CA -0.730 55.446 56.100 0.126 0.000 0.945 237 R CB 2.714 33.074 30.300 0.101 0.000 1.194 237 R HN 0.952 nan 8.270 nan 0.000 0.476 238 E N 1.308 121.585 120.200 0.129 0.000 2.429 238 E HA 0.307 4.657 4.350 -0.001 0.000 0.280 238 E C -1.069 175.552 176.600 0.035 0.000 1.068 238 E CA -1.029 55.445 56.400 0.122 0.000 0.837 238 E CB 1.076 30.918 29.700 0.237 0.000 1.357 238 E HN 0.472 nan 8.360 nan 0.000 0.455 239 I N 1.323 121.895 120.570 0.003 0.000 2.618 239 I HA 0.210 4.379 4.170 -0.001 0.000 0.284 239 I C 0.241 176.297 176.117 -0.102 0.000 1.146 239 I CA -0.052 61.210 61.300 -0.063 0.000 1.425 239 I CB 0.707 38.682 38.000 -0.041 0.000 1.383 239 I HN 0.615 nan 8.210 nan 0.000 0.562 240 A N 6.502 129.172 122.820 -0.250 0.000 2.310 240 A HA 0.339 4.658 4.320 -0.001 0.000 0.300 240 A C 1.076 178.490 177.584 -0.282 0.000 1.269 240 A CA -0.619 51.190 52.037 -0.380 0.000 0.909 240 A CB 0.484 18.869 19.000 -1.024 0.000 1.144 240 A HN 0.791 nan 8.150 nan 0.000 0.540 241 V N 1.177 120.943 119.914 -0.247 0.000 2.913 241 V HA -0.160 3.959 4.120 -0.001 0.000 0.260 241 V C 1.548 177.411 176.094 -0.385 0.000 1.098 241 V CA 2.171 64.352 62.300 -0.198 0.000 1.121 241 V CB -1.081 30.673 31.823 -0.116 0.000 0.714 241 V HN 0.796 nan 8.190 nan 0.000 0.487 242 E N -0.018 119.796 120.200 -0.643 0.000 2.209 242 E HA -0.158 4.191 4.350 -0.001 0.000 0.196 242 E C 1.373 177.757 176.600 -0.359 0.000 0.993 242 E CA 1.746 57.749 56.400 -0.662 0.000 0.819 242 E CB -0.365 29.082 29.700 -0.421 0.000 0.745 242 E HN 0.835 nan 8.360 nan 0.000 0.477 243 Y N 0.295 120.420 120.300 -0.290 0.000 2.658 243 Y HA 0.172 4.721 4.550 -0.001 0.000 0.276 243 Y C 1.143 176.996 175.900 -0.080 0.000 1.167 243 Y CA -0.577 57.416 58.100 -0.178 0.000 1.230 243 Y CB 0.137 38.425 38.460 -0.286 0.000 1.144 243 Y HN -0.022 nan 8.280 nan 0.000 0.529 244 N N 0.411 119.169 118.700 0.098 0.000 2.020 244 N HA -0.180 4.560 4.740 -0.001 0.000 0.200 244 N C 1.052 176.623 175.510 0.102 0.000 1.054 244 N CA 1.985 55.105 53.050 0.117 0.000 0.874 244 N CB -0.983 37.620 38.487 0.194 0.000 1.075 244 N HN 0.358 nan 8.380 nan 0.000 0.446 245 T N -0.397 114.220 114.554 0.105 0.000 2.903 245 T HA 0.288 4.637 4.350 -0.001 0.000 0.314 245 T C 0.903 175.665 174.700 0.103 0.000 1.078 245 T CA -0.156 61.992 62.100 0.079 0.000 1.114 245 T CB 0.752 69.656 68.868 0.060 0.000 0.987 245 T HN 0.243 nan 8.240 nan 0.000 0.548 246 M N -0.130 119.526 119.600 0.092 0.000 7.319 246 M HA -0.106 4.374 4.480 -0.001 0.000 0.118 246 M C 0.600 176.951 176.300 0.085 0.000 0.480 246 M CA 0.926 56.297 55.300 0.119 0.000 1.311 246 M CB -2.167 30.582 32.600 0.249 0.000 0.421 246 M HN 1.228 nan 8.290 nan 0.000 0.582 247 G N 0.326 109.156 108.800 0.051 0.000 2.537 247 G HA2 0.522 4.481 3.960 -0.001 0.000 0.297 247 G HA3 0.522 4.481 3.960 -0.001 0.000 0.297 247 G C -0.406 174.457 174.900 -0.062 0.000 1.310 247 G CA -0.223 44.865 45.100 -0.021 0.000 1.027 247 G HN 0.792 nan 8.290 nan 0.000 0.505 248 K N -0.590 119.760 120.400 -0.083 0.000 2.339 248 K HA 0.406 4.725 4.320 -0.001 0.000 0.286 248 K C -1.040 175.440 176.600 -0.200 0.000 1.050 248 K CA -0.225 55.995 56.287 -0.111 0.000 0.956 248 K CB 0.591 33.047 32.500 -0.074 0.000 0.990 248 K HN 0.109 nan 8.250 nan 0.000 0.475 249 V N 4.745 124.495 119.914 -0.274 0.000 2.760 249 V HA 0.258 4.378 4.120 -0.001 0.000 0.309 249 V C -0.703 175.204 176.094 -0.312 0.000 1.077 249 V CA -1.081 60.990 62.300 -0.382 0.000 0.910 249 V CB 2.010 33.388 31.823 -0.741 0.000 1.008 249 V HN 0.570 nan 8.190 nan 0.000 0.424 250 V N 4.883 124.682 119.914 -0.191 0.000 2.439 250 V HA 0.513 4.633 4.120 -0.001 0.000 0.282 250 V C -0.556 175.607 176.094 0.115 0.000 1.039 250 V CA -0.295 61.956 62.300 -0.083 0.000 0.913 250 V CB 1.255 33.036 31.823 -0.070 0.000 0.983 250 V HN 0.580 nan 8.190 nan 0.000 0.460 251 F N 5.532 125.426 119.950 -0.092 0.000 2.522 251 F HA 0.672 5.198 4.527 -0.001 0.000 0.324 251 F C -2.304 173.447 175.800 -0.082 0.000 1.077 251 F CA -3.180 54.760 58.000 -0.100 0.000 0.944 251 F CB 2.213 41.139 39.000 -0.124 0.000 1.175 251 F HN 0.290 nan 8.300 nan 0.000 0.468 252 P HA 0.403 nan 4.420 nan 0.000 0.288 252 P C -0.801 176.418 177.300 -0.136 0.000 1.267 252 P CA -0.530 62.589 63.100 0.033 0.000 0.815 252 P CB 1.313 33.165 31.700 0.253 0.000 0.989 253 R N 1.043 121.341 120.500 -0.337 0.000 2.795 253 R HA 0.688 5.028 4.340 -0.001 0.000 0.275 253 R C -1.169 174.843 176.300 -0.479 0.000 0.981 253 R CA -1.121 54.666 56.100 -0.522 0.000 0.917 253 R CB 2.209 31.916 30.300 -0.988 0.000 1.202 253 R HN 0.332 nan 8.270 nan 0.000 0.469 254 V N 0.358 120.048 119.914 -0.374 0.000 2.715 254 V HA 0.884 5.003 4.120 -0.001 0.000 0.310 254 V C -1.082 174.983 176.094 -0.047 0.000 1.054 254 V CA -0.534 61.530 62.300 -0.395 0.000 0.928 254 V CB 1.778 33.279 31.823 -0.537 0.000 1.007 254 V HN 0.934 nan 8.190 nan 0.000 0.437 255 A N 5.367 128.242 122.820 0.091 0.000 2.449 255 A HA 0.826 5.145 4.320 -0.001 0.000 0.302 255 A C -0.889 176.679 177.584 -0.028 0.000 1.048 255 A CA -0.744 51.346 52.037 0.088 0.000 0.708 255 A CB 1.876 20.971 19.000 0.159 0.000 1.274 255 A HN 1.073 nan 8.150 nan 0.000 0.410 256 Q N 0.311 119.810 119.800 -0.502 0.000 2.235 256 Q HA 0.780 5.119 4.340 -0.001 0.000 0.256 256 Q C -0.576 175.197 176.000 -0.377 0.000 0.951 256 Q CA -0.854 54.569 55.803 -0.634 0.000 0.890 256 Q CB 1.990 30.056 28.738 -1.120 0.000 1.279 256 Q HN 1.287 nan 8.270 nan 0.000 0.444 257 V N -1.718 118.055 119.914 -0.234 0.000 2.925 257 V HA 0.565 4.684 4.120 -0.001 0.000 0.311 257 V C -0.531 175.587 176.094 0.040 0.000 1.104 257 V CA -1.145 61.082 62.300 -0.121 0.000 0.954 257 V CB 1.452 33.001 31.823 -0.456 0.000 1.022 257 V HN 1.065 nan 8.190 nan 0.000 0.427 258 c N 3.689 122.369 118.600 0.134 0.000 2.629 258 c HA 0.280 4.849 4.570 -0.001 0.000 0.410 258 c C 2.016 176.172 174.090 0.111 0.000 1.339 258 c CA -0.102 56.230 56.329 0.005 0.000 1.810 258 c CB -0.254 42.290 42.510 0.057 0.000 2.549 258 c HN 1.094 nan 8.230 nan 0.000 0.589 259 K N 2.327 122.722 120.400 -0.009 0.000 2.211 259 K HA -0.159 4.160 4.320 -0.001 0.000 0.204 259 K C 1.507 178.199 176.600 0.154 0.000 1.047 259 K CA 1.595 57.959 56.287 0.129 0.000 0.935 259 K CB -0.028 32.487 32.500 0.026 0.000 0.728 259 K HN 0.789 nan 8.250 nan 0.000 0.452 260 N N 0.285 119.027 118.700 0.070 0.000 2.268 260 N HA -0.070 4.669 4.740 -0.001 0.000 0.204 260 N C -0.437 175.108 175.510 0.059 0.000 1.124 260 N CA 0.047 53.127 53.050 0.050 0.000 0.838 260 N CB 0.018 38.511 38.487 0.010 0.000 0.994 260 N HN -0.059 nan 8.380 nan 0.000 0.489 261 D N 0.910 121.394 120.400 0.139 0.000 2.493 261 D HA -0.056 4.583 4.640 -0.001 0.000 0.240 261 D C 0.505 176.808 176.300 0.004 0.000 1.142 261 D CA 0.289 54.369 54.000 0.135 0.000 0.872 261 D CB 0.726 41.735 40.800 0.349 0.000 1.173 261 D HN 0.066 nan 8.370 nan 0.000 0.467 262 M N 1.980 121.542 119.600 -0.064 0.000 2.347 262 M HA 0.232 4.711 4.480 -0.001 0.000 0.302 262 M C 0.852 177.074 176.300 -0.130 0.000 1.051 262 M CA -0.110 55.122 55.300 -0.113 0.000 0.988 262 M CB -0.151 32.378 32.600 -0.119 0.000 1.475 262 M HN 0.590 nan 8.290 nan 0.000 0.530 263 G N 0.246 108.983 108.800 -0.104 0.000 0.000 263 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.000 263 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.000 263 G C -0.070 174.803 174.900 -0.046 0.000 0.000 263 G CA -0.663 44.386 45.100 -0.085 0.000 0.000 263 G HN 0.537 nan 8.290 nan 0.000 0.000 264 G N -0.642 108.156 108.800 -0.003 0.000 2.509 264 G HA2 0.808 4.767 3.960 -0.001 0.000 0.269 264 G HA3 0.808 4.767 3.960 -0.001 0.000 0.269 264 G C 0.917 175.816 174.900 -0.001 0.000 1.416 264 G CA 1.090 46.209 45.100 0.032 0.000 1.052 264 G HN 2.157 nan 8.290 nan 0.000 0.542 265 S N -1.790 113.927 115.700 0.028 0.000 2.671 265 S HA 0.191 4.660 4.470 -0.001 0.000 0.272 265 S C 1.208 175.816 174.600 0.013 0.000 1.174 265 S CA -0.288 57.924 58.200 0.019 0.000 1.004 265 S CB 1.191 64.417 63.200 0.044 0.000 1.077 265 S HN 0.598 nan 8.310 nan 0.000 0.553 266 Q N -0.016 119.791 119.800 0.011 0.000 2.234 266 Q HA -0.110 4.230 4.340 -0.001 0.000 0.206 266 Q C 2.113 178.122 176.000 0.014 0.000 0.980 266 Q CA 1.470 57.277 55.803 0.008 0.000 0.869 266 Q CB -0.149 28.594 28.738 0.009 0.000 0.912 266 Q HN 0.603 nan 8.270 nan 0.000 0.436 267 R N -1.088 119.428 120.500 0.026 0.000 2.225 267 R HA 0.156 4.495 4.340 -0.001 0.000 0.194 267 R C -0.176 176.148 176.300 0.040 0.000 0.957 267 R CA 0.186 56.305 56.100 0.031 0.000 1.042 267 R CB 1.199 31.522 30.300 0.037 0.000 1.004 267 R HN -0.089 nan 8.270 nan 0.000 0.509 268 V N 1.217 121.163 119.914 0.052 0.000 2.623 268 V HA 0.207 4.326 4.120 -0.001 0.000 0.304 268 V C 0.239 176.380 176.094 0.079 0.000 1.054 268 V CA -0.919 61.425 62.300 0.073 0.000 0.882 268 V CB 2.024 33.908 31.823 0.101 0.000 1.002 268 V HN 0.255 nan 8.190 nan 0.000 0.424 269 L N 1.160 122.428 121.223 0.074 0.000 3.843 269 L HA -0.172 4.168 4.340 -0.001 0.000 0.411 269 L C 0.884 177.773 176.870 0.031 0.000 1.205 269 L CA 0.675 55.562 54.840 0.079 0.000 0.945 269 L CB -0.764 41.407 42.059 0.186 0.000 1.929 269 L HN 0.916 nan 8.230 nan 0.000 0.934 270 E N 1.630 121.832 120.200 0.003 0.000 2.465 270 E HA 0.004 4.354 4.350 -0.001 0.000 0.260 270 E C 0.864 177.428 176.600 -0.060 0.000 0.980 270 E CA 0.324 56.708 56.400 -0.027 0.000 0.927 270 E CB 0.335 30.021 29.700 -0.024 0.000 0.934 270 E HN 0.222 nan 8.360 nan 0.000 0.459 271 K N 1.271 121.615 120.400 -0.092 0.000 3.472 271 K HA -0.202 4.117 4.320 -0.001 0.000 0.315 271 K C -0.339 176.145 176.600 -0.192 0.000 1.320 271 K CA 0.985 57.187 56.287 -0.142 0.000 0.962 271 K CB -0.881 31.553 32.500 -0.110 0.000 1.251 271 K HN 0.598 nan 8.250 nan 0.000 0.443 272 Q N -0.419 119.295 119.800 -0.143 0.000 2.359 272 Q HA 0.316 4.655 4.340 -0.001 0.000 0.275 272 Q C -0.140 175.846 176.000 -0.024 0.000 1.082 272 Q CA -0.700 55.023 55.803 -0.132 0.000 0.849 272 Q CB 0.506 29.201 28.738 -0.072 0.000 1.377 272 Q HN 0.112 nan 8.270 nan 0.000 0.452 273 W N 1.257 122.676 121.300 0.198 0.000 2.193 273 W HA 0.077 4.736 4.660 -0.002 0.000 0.338 273 W C 1.299 178.028 176.519 0.350 0.000 1.310 273 W CA 0.472 57.983 57.345 0.277 0.000 1.243 273 W CB 0.475 30.148 29.460 0.356 0.000 1.165 273 W HN 0.656 nan 8.180 nan 0.000 0.566 274 T N -2.551 112.314 114.554 0.518 0.000 3.129 274 T HA 0.095 4.444 4.350 -0.001 0.000 0.267 274 T C 0.711 175.659 174.700 0.413 0.000 1.018 274 T CA 0.157 62.521 62.100 0.440 0.000 0.903 274 T CB -0.265 68.838 68.868 0.392 0.000 1.067 274 T HN 0.377 nan 8.240 nan 0.000 0.549 275 S N -0.090 115.867 115.700 0.429 0.000 2.937 275 S HA 0.382 4.851 4.470 -0.001 0.000 0.252 275 S C -0.362 174.328 174.600 0.149 0.000 1.022 275 S CA -0.796 57.575 58.200 0.286 0.000 1.079 275 S CB -0.610 62.769 63.200 0.299 0.000 1.035 275 S HN 0.362 nan 8.310 nan 0.000 0.594 276 F N 3.076 123.013 119.950 -0.021 0.000 2.444 276 F HA 0.695 5.221 4.527 -0.002 0.000 0.360 276 F C -0.654 174.997 175.800 -0.248 0.000 1.106 276 F CA -0.834 57.024 58.000 -0.236 0.000 1.170 276 F CB 0.310 39.114 39.000 -0.327 0.000 1.113 276 F HN 0.122 nan 8.300 nan 0.000 0.521 277 L N 6.592 127.338 121.223 -0.794 0.000 2.409 277 L HA 0.554 4.893 4.340 -0.001 0.000 0.262 277 L C -1.107 175.455 176.870 -0.514 0.000 0.992 277 L CA -1.056 53.471 54.840 -0.521 0.000 0.817 277 L CB 2.525 44.510 42.059 -0.123 0.000 1.350 277 L HN 0.564 nan 8.230 nan 0.000 0.411 278 K N 1.357 121.653 120.400 -0.173 0.000 2.480 278 K HA 1.003 5.322 4.320 -0.001 0.000 0.258 278 K C -1.544 175.064 176.600 0.014 0.000 0.990 278 K CA -0.921 55.363 56.287 -0.005 0.000 0.857 278 K CB 2.908 35.364 32.500 -0.074 0.000 1.384 278 K HN 0.595 nan 8.250 nan 0.000 0.446 279 A N 1.168 123.919 122.820 -0.115 0.000 2.574 279 A HA 0.479 4.798 4.320 -0.001 0.000 0.297 279 A C -1.234 176.195 177.584 -0.258 0.000 1.062 279 A CA -0.916 50.972 52.037 -0.248 0.000 0.686 279 A CB 1.644 20.355 19.000 -0.481 0.000 1.285 279 A HN 0.818 nan 8.150 nan 0.000 0.403 280 R N 1.234 121.590 120.500 -0.241 0.000 2.570 280 R HA 0.334 4.674 4.340 -0.001 0.000 0.277 280 R C -1.075 175.040 176.300 -0.308 0.000 1.039 280 R CA 0.108 56.038 56.100 -0.284 0.000 1.065 280 R CB 0.035 30.119 30.300 -0.360 0.000 0.964 280 R HN 0.620 nan 8.270 nan 0.000 0.428 281 L N 3.540 124.590 121.223 -0.289 0.000 2.307 281 L HA 0.241 4.580 4.340 -0.001 0.000 0.282 281 L C 0.229 176.961 176.870 -0.231 0.000 1.051 281 L CA -0.670 53.995 54.840 -0.292 0.000 0.804 281 L CB 1.321 43.208 42.059 -0.287 0.000 1.197 281 L HN 0.608 nan 8.230 nan 0.000 0.431 282 N N 2.319 120.961 118.700 -0.097 0.000 2.589 282 N HA 0.151 4.890 4.740 -0.001 0.000 0.232 282 N C -1.483 174.016 175.510 -0.020 0.000 1.015 282 N CA -0.224 52.803 53.050 -0.039 0.000 0.931 282 N CB 0.955 39.438 38.487 -0.006 0.000 1.150 282 N HN 0.511 nan 8.380 nan 0.000 0.512 283 c N 3.923 122.402 118.600 -0.202 0.000 2.291 283 c HA 0.768 5.338 4.570 -0.001 0.000 0.322 283 c C -0.462 173.582 174.090 -0.076 0.000 1.205 283 c CA -0.242 55.890 56.329 -0.329 0.000 1.495 283 c CB -1.562 40.297 42.510 -1.086 0.000 2.127 283 c HN 0.770 nan 8.230 nan 0.000 0.452 284 S N 3.940 119.601 115.700 -0.065 0.000 2.550 284 S HA 0.678 5.147 4.470 -0.001 0.000 0.270 284 S C -1.365 173.221 174.600 -0.024 0.000 1.145 284 S CA -0.685 57.462 58.200 -0.089 0.000 0.852 284 S CB 1.166 64.045 63.200 -0.534 0.000 1.119 284 S HN 0.476 nan 8.310 nan 0.000 0.465 285 V N 3.042 123.014 119.914 0.095 0.000 2.348 285 V HA 0.425 4.544 4.120 -0.001 0.000 0.270 285 V C -2.298 173.819 176.094 0.037 0.000 1.037 285 V CA -1.552 60.773 62.300 0.042 0.000 0.872 285 V CB 0.595 32.443 31.823 0.040 0.000 1.002 285 V HN 0.757 nan 8.190 nan 0.000 0.464 286 P HA 0.558 nan 4.420 nan 0.000 0.274 286 P C 0.237 177.644 177.300 0.178 0.000 1.231 286 P CA 0.203 63.430 63.100 0.211 0.000 0.790 286 P CB 1.261 32.993 31.700 0.053 0.000 0.951 287 G N 0.386 109.293 108.800 0.179 0.000 2.490 287 G HA2 0.164 4.123 3.960 -0.001 0.000 0.308 287 G HA3 0.164 4.123 3.960 -0.001 0.000 0.308 287 G C 0.120 174.952 174.900 -0.113 0.000 1.286 287 G CA -0.277 44.830 45.100 0.011 0.000 0.825 287 G HN 0.359 nan 8.290 nan 0.000 0.479 288 D N -0.305 120.050 120.400 -0.075 0.000 2.157 288 D HA -0.052 4.587 4.640 -0.001 0.000 0.191 288 D C 1.002 177.204 176.300 -0.164 0.000 1.004 288 D CA 1.977 55.922 54.000 -0.092 0.000 0.854 288 D CB 0.060 40.832 40.800 -0.047 0.000 0.936 288 D HN 0.277 nan 8.370 nan 0.000 0.446 289 S N -0.904 114.707 115.700 -0.147 0.000 2.513 289 S HA 0.319 4.788 4.470 -0.001 0.000 0.299 289 S C -0.889 173.604 174.600 -0.178 0.000 1.087 289 S CA -0.817 57.269 58.200 -0.190 0.000 1.012 289 S CB 1.461 64.637 63.200 -0.041 0.000 1.044 289 S HN 0.197 nan 8.310 nan 0.000 0.485 290 H N 1.294 120.353 119.070 -0.018 0.000 2.652 290 H HA 0.260 4.816 4.556 -0.001 0.000 0.349 290 H C -0.852 174.357 175.328 -0.198 0.000 1.099 290 H CA -0.123 55.816 56.048 -0.182 0.000 1.417 290 H CB 0.343 29.858 29.762 -0.411 0.000 1.457 290 H HN 0.498 nan 8.280 nan 0.000 0.568 291 F N 3.548 123.377 119.950 -0.201 0.000 2.361 291 F HA 0.234 4.760 4.527 -0.001 0.000 0.364 291 F C -1.140 174.469 175.800 -0.319 0.000 1.117 291 F CA -0.794 57.099 58.000 -0.179 0.000 1.071 291 F CB 0.181 39.180 39.000 -0.001 0.000 1.188 291 F HN 0.326 nan 8.300 nan 0.000 0.464 292 Y N 5.262 125.190 120.300 -0.619 0.000 2.334 292 Y HA 0.404 4.953 4.550 -0.001 0.000 0.328 292 Y C -0.676 174.795 175.900 -0.714 0.000 1.130 292 Y CA -0.510 57.316 58.100 -0.456 0.000 1.163 292 Y CB 0.852 39.126 38.460 -0.310 0.000 1.207 292 Y HN 0.398 nan 8.280 nan 0.000 0.471 293 F N 2.844 122.711 119.950 -0.137 0.000 2.334 293 F HA 0.332 4.858 4.527 -0.001 0.000 0.367 293 F C 0.781 176.577 175.800 -0.007 0.000 1.115 293 F CA -0.372 57.592 58.000 -0.059 0.000 1.116 293 F CB 0.627 39.656 39.000 0.049 0.000 1.230 293 F HN 0.561 nan 8.300 nan 0.000 0.484 294 N N 2.130 120.903 118.700 0.122 0.000 2.388 294 N HA 0.107 4.846 4.740 -0.001 0.000 0.176 294 N C 0.327 175.955 175.510 0.198 0.000 1.062 294 N CA 0.469 53.596 53.050 0.127 0.000 0.895 294 N CB 0.522 39.047 38.487 0.063 0.000 1.018 294 N HN 0.275 nan 8.380 nan 0.000 0.456 295 I N 2.637 123.299 120.570 0.152 0.000 2.256 295 I HA 0.125 4.294 4.170 -0.001 0.000 0.294 295 I C 0.166 176.326 176.117 0.071 0.000 1.127 295 I CA -1.016 60.302 61.300 0.029 0.000 1.247 295 I CB -0.669 37.228 38.000 -0.170 0.000 1.460 295 I HN -0.041 nan 8.210 nan 0.000 0.511 296 L N 7.416 128.659 121.223 0.034 0.000 2.477 296 L HA 0.036 4.375 4.340 -0.001 0.000 0.272 296 L C 1.302 178.109 176.870 -0.105 0.000 1.157 296 L CA 0.943 55.664 54.840 -0.199 0.000 0.889 296 L CB 0.447 42.407 42.059 -0.165 0.000 1.158 296 L HN 0.480 nan 8.230 nan 0.000 0.473 297 Q N 4.459 124.168 119.800 -0.151 0.000 2.387 297 Q HA 0.466 4.805 4.340 -0.001 0.000 0.212 297 Q C -0.045 175.957 176.000 0.005 0.000 0.925 297 Q CA 0.912 56.709 55.803 -0.011 0.000 0.901 297 Q CB 0.506 29.259 28.738 0.025 0.000 1.020 297 Q HN 0.769 nan 8.270 nan 0.000 0.545 298 A N -0.199 122.563 122.820 -0.097 0.000 2.608 298 A HA 0.651 4.971 4.320 -0.001 0.000 0.292 298 A C -1.452 176.027 177.584 -0.175 0.000 1.066 298 A CA -0.490 51.503 52.037 -0.074 0.000 0.676 298 A CB 1.641 20.624 19.000 -0.027 0.000 1.277 298 A HN -0.072 nan 8.150 nan 0.000 0.413 299 V N 1.091 120.901 119.914 -0.173 0.000 2.851 299 V HA 0.617 4.736 4.120 -0.001 0.000 0.307 299 V C 0.508 176.471 176.094 -0.218 0.000 1.129 299 V CA -0.071 62.051 62.300 -0.297 0.000 0.932 299 V CB 1.976 33.443 31.823 -0.593 0.000 1.024 299 V HN 1.379 nan 8.190 nan 0.000 0.426 300 T N 0.046 114.481 114.554 -0.200 0.000 2.732 300 T HA 0.335 4.684 4.350 -0.001 0.000 0.287 300 T C -0.030 174.595 174.700 -0.124 0.000 0.993 300 T CA -0.529 61.498 62.100 -0.122 0.000 0.966 300 T CB 0.649 69.462 68.868 -0.093 0.000 1.047 300 T HN 0.563 nan 8.240 nan 0.000 0.527 301 D N -0.056 120.311 120.400 -0.055 0.000 2.384 301 D HA 0.275 4.915 4.640 -0.001 0.000 0.244 301 D C 0.081 176.363 176.300 -0.030 0.000 1.251 301 D CA -0.624 53.363 54.000 -0.022 0.000 0.961 301 D CB 0.454 41.265 40.800 0.017 0.000 1.116 301 D HN 0.401 nan 8.370 nan 0.000 0.484 302 V N 1.468 121.386 119.914 0.005 0.000 2.529 302 V HA 0.073 4.192 4.120 -0.001 0.000 0.292 302 V C 0.508 176.613 176.094 0.018 0.000 1.028 302 V CA 0.370 62.665 62.300 -0.009 0.000 1.074 302 V CB -0.154 31.689 31.823 0.034 0.000 0.958 302 V HN 0.241 nan 8.190 nan 0.000 0.481 303 I N 4.845 125.414 120.570 -0.001 0.000 2.465 303 I HA 0.473 4.643 4.170 -0.001 0.000 0.291 303 I C 0.026 176.166 176.117 0.037 0.000 1.014 303 I CA -0.989 60.326 61.300 0.025 0.000 1.093 303 I CB 2.004 40.014 38.000 0.017 0.000 1.267 303 I HN 0.471 nan 8.210 nan 0.000 0.431 304 R N 6.994 127.528 120.500 0.057 0.000 2.296 304 R HA 0.550 4.889 4.340 -0.001 0.000 0.323 304 R C -1.427 174.909 176.300 0.060 0.000 1.067 304 R CA 0.378 56.515 56.100 0.063 0.000 0.946 304 R CB -0.009 30.332 30.300 0.069 0.000 0.991 304 R HN 0.589 nan 8.270 nan 0.000 0.448 305 I N 4.506 125.116 120.570 0.066 0.000 2.512 305 I HA 0.203 4.372 4.170 -0.001 0.000 0.287 305 I C 0.007 176.167 176.117 0.071 0.000 1.069 305 I CA -0.749 60.598 61.300 0.078 0.000 1.056 305 I CB 1.860 39.935 38.000 0.126 0.000 1.229 305 I HN 0.910 nan 8.210 nan 0.000 0.429 306 N N 4.716 123.443 118.700 0.046 0.000 2.735 306 N HA -0.211 4.528 4.740 -0.001 0.000 0.248 306 N C 0.882 176.412 175.510 0.033 0.000 1.083 306 N CA 0.655 53.723 53.050 0.029 0.000 0.703 306 N CB -0.278 38.226 38.487 0.029 0.000 1.005 306 N HN 1.219 nan 8.380 nan 0.000 0.550 307 G N -0.580 108.242 108.800 0.037 0.000 2.148 307 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.254 307 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.254 307 G C -0.037 174.894 174.900 0.052 0.000 0.981 307 G CA 0.818 45.942 45.100 0.040 0.000 0.670 307 G HN 0.620 nan 8.290 nan 0.000 0.528 308 R N -0.043 120.491 120.500 0.057 0.000 2.750 308 R HA 0.517 4.856 4.340 -0.001 0.000 0.281 308 R C -1.507 174.826 176.300 0.055 0.000 0.972 308 R CA -1.058 55.077 56.100 0.059 0.000 0.912 308 R CB 1.317 31.649 30.300 0.055 0.000 1.187 308 R HN 0.040 nan 8.270 nan 0.000 0.464 309 D N 2.540 122.970 120.400 0.050 0.000 2.316 309 D HA 0.251 4.890 4.640 -0.001 0.000 0.245 309 D C -0.270 175.977 176.300 -0.088 0.000 1.171 309 D CA -0.038 53.965 54.000 0.004 0.000 0.856 309 D CB 1.572 42.404 40.800 0.054 0.000 1.090 309 D HN 0.283 nan 8.370 nan 0.000 0.476 310 V N -0.190 119.681 119.914 -0.072 0.000 3.102 310 V HA 0.818 4.937 4.120 -0.001 0.000 0.312 310 V C -0.317 175.714 176.094 -0.105 0.000 1.135 310 V CA -0.968 61.280 62.300 -0.087 0.000 1.022 310 V CB 1.937 33.729 31.823 -0.051 0.000 1.056 310 V HN 0.241 nan 8.190 nan 0.000 0.436 311 V N 0.456 120.304 119.914 -0.111 0.000 2.815 311 V HA 0.853 4.972 4.120 -0.001 0.000 0.314 311 V C -0.773 175.227 176.094 -0.157 0.000 1.064 311 V CA -0.804 61.408 62.300 -0.148 0.000 0.952 311 V CB 1.468 33.143 31.823 -0.247 0.000 1.020 311 V HN 0.860 nan 8.190 nan 0.000 0.439 312 L N 2.776 123.892 121.223 -0.180 0.000 2.334 312 L HA 0.979 5.319 4.340 -0.001 0.000 0.273 312 L C 0.271 177.054 176.870 -0.145 0.000 1.013 312 L CA -0.145 54.579 54.840 -0.193 0.000 0.816 312 L CB 1.692 43.636 42.059 -0.191 0.000 1.278 312 L HN 1.199 nan 8.230 nan 0.000 0.431 313 A N 0.286 123.064 122.820 -0.069 0.000 2.515 313 A HA 0.791 5.110 4.320 -0.001 0.000 0.298 313 A C -0.659 176.868 177.584 -0.094 0.000 1.059 313 A CA -0.457 51.497 52.037 -0.139 0.000 0.698 313 A CB 1.537 20.429 19.000 -0.181 0.000 1.289 313 A HN 0.644 nan 8.150 nan 0.000 0.404 314 T N -0.592 113.831 114.554 -0.219 0.000 2.824 314 T HA 0.776 5.125 4.350 -0.001 0.000 0.280 314 T C -0.686 173.864 174.700 -0.249 0.000 0.995 314 T CA -0.299 61.752 62.100 -0.081 0.000 1.009 314 T CB 0.316 69.181 68.868 -0.005 0.000 0.955 314 T HN 0.328 nan 8.240 nan 0.000 0.452 315 F N 1.326 121.296 119.950 0.032 0.000 2.563 315 F HA 0.679 5.205 4.527 -0.001 0.000 0.316 315 F C 0.755 176.641 175.800 0.143 0.000 1.076 315 F CA -0.892 57.161 58.000 0.088 0.000 0.921 315 F CB 2.531 41.609 39.000 0.130 0.000 1.209 315 F HN 0.892 nan 8.300 nan 0.000 0.462 316 S N -0.459 115.451 115.700 0.350 0.000 2.715 316 S HA 0.750 5.219 4.470 -0.001 0.000 0.307 316 S C -0.422 174.349 174.600 0.286 0.000 1.119 316 S CA -0.689 57.721 58.200 0.350 0.000 0.937 316 S CB 1.511 64.846 63.200 0.226 0.000 1.150 316 S HN 0.703 nan 8.310 nan 0.000 0.521 317 T N -0.738 113.949 114.554 0.221 0.000 2.816 317 T HA 0.580 4.929 4.350 -0.001 0.000 0.282 317 T C -2.828 171.817 174.700 -0.092 0.000 0.993 317 T CA -1.546 60.563 62.100 0.015 0.000 0.994 317 T CB -0.235 68.649 68.868 0.026 0.000 1.025 317 T HN 0.465 nan 8.240 nan 0.000 0.529 318 P HA 0.114 nan 4.420 nan 0.000 0.269 318 P C 0.219 177.428 177.300 -0.152 0.000 1.215 318 P CA -0.315 62.628 63.100 -0.261 0.000 0.780 318 P CB 0.144 31.742 31.700 -0.170 0.000 0.898 319 Y N -0.157 120.135 120.300 -0.012 0.000 2.224 319 Y HA -0.129 4.421 4.550 -0.001 0.000 0.289 319 Y C 1.560 177.456 175.900 -0.007 0.000 1.146 319 Y CA 1.195 59.291 58.100 -0.006 0.000 1.182 319 Y CB -1.185 37.266 38.460 -0.015 0.000 0.983 319 Y HN 0.333 nan 8.280 nan 0.000 0.524 320 N N 1.043 119.805 118.700 0.104 0.000 3.254 320 N HA 0.116 4.855 4.740 -0.001 0.000 0.308 320 N C -0.918 174.603 175.510 0.019 0.000 1.281 320 N CA 0.148 53.229 53.050 0.050 0.000 1.212 320 N CB -0.350 38.152 38.487 0.024 0.000 1.478 320 N HN 0.252 nan 8.380 nan 0.000 0.548 321 S N -0.665 115.055 115.700 0.033 0.000 2.611 321 S HA 0.426 4.895 4.470 -0.001 0.000 0.268 321 S C -0.475 174.143 174.600 0.030 0.000 1.156 321 S CA -1.034 57.175 58.200 0.015 0.000 0.817 321 S CB 0.231 63.427 63.200 -0.006 0.000 1.122 321 S HN 0.109 nan 8.310 nan 0.000 0.466 322 I N 2.196 122.774 120.570 0.014 0.000 2.742 322 I HA 0.204 4.373 4.170 -0.001 0.000 0.287 322 I C -2.187 173.951 176.117 0.035 0.000 1.186 322 I CA -1.202 60.102 61.300 0.007 0.000 1.417 322 I CB -0.148 37.830 38.000 -0.036 0.000 1.377 322 I HN 0.452 nan 8.210 nan 0.000 0.556 323 P HA 0.301 nan 4.420 nan 0.000 0.276 323 P C -0.168 177.197 177.300 0.109 0.000 1.230 323 P CA -0.145 63.010 63.100 0.091 0.000 0.776 323 P CB 1.117 32.862 31.700 0.075 0.000 0.888 324 G N 0.494 109.419 108.800 0.209 0.000 2.703 324 G HA2 0.561 4.520 3.960 -0.001 0.000 0.294 324 G HA3 0.561 4.520 3.960 -0.001 0.000 0.294 324 G C -1.535 173.644 174.900 0.465 0.000 1.451 324 G CA -0.411 44.895 45.100 0.344 0.000 0.869 324 G HN 0.347 nan 8.290 nan 0.000 0.516 325 S N -1.126 114.764 115.700 0.317 0.000 2.570 325 S HA 0.948 5.418 4.470 -0.001 0.000 0.286 325 S C -0.262 174.200 174.600 -0.230 0.000 1.099 325 S CA -0.160 58.123 58.200 0.138 0.000 0.913 325 S CB 1.954 65.239 63.200 0.141 0.000 1.085 325 S HN 1.759 nan 8.310 nan 0.000 0.480 326 A N 1.135 123.753 122.820 -0.336 0.000 2.587 326 A HA 0.814 5.133 4.320 -0.001 0.000 0.293 326 A C -1.653 175.901 177.584 -0.051 0.000 1.087 326 A CA -0.640 51.134 52.037 -0.438 0.000 0.692 326 A CB 1.292 19.611 19.000 -1.135 0.000 1.291 326 A HN 0.616 nan 8.150 nan 0.000 0.407 327 V N 0.551 120.460 119.914 -0.008 0.000 2.378 327 V HA 0.468 4.587 4.120 -0.001 0.000 0.288 327 V C -0.397 175.667 176.094 -0.049 0.000 1.016 327 V CA -0.474 61.867 62.300 0.069 0.000 0.840 327 V CB 0.769 32.675 31.823 0.138 0.000 0.994 327 V HN 1.004 nan 8.190 nan 0.000 0.431 328 c N 3.674 122.250 118.600 -0.040 0.000 2.562 328 c HA 0.947 5.516 4.570 -0.001 0.000 0.332 328 c C 0.591 174.327 174.090 -0.590 0.000 1.201 328 c CA -0.626 55.488 56.329 -0.358 0.000 1.803 328 c CB 1.555 43.873 42.510 -0.321 0.000 2.328 328 c HN 0.981 nan 8.230 nan 0.000 0.500 329 A N 1.226 123.415 122.820 -1.051 0.000 2.355 329 A HA 0.870 5.189 4.320 -0.001 0.000 0.324 329 A C -1.737 175.308 177.584 -0.898 0.000 1.117 329 A CA -0.283 51.195 52.037 -0.932 0.000 0.785 329 A CB 0.602 18.798 19.000 -1.340 0.000 1.254 329 A HN 0.822 nan 8.150 nan 0.000 0.453 330 Y N 0.600 120.775 120.300 -0.208 0.000 2.391 330 Y HA 0.325 4.874 4.550 -0.002 0.000 0.341 330 Y C -0.068 175.758 175.900 -0.122 0.000 0.965 330 Y CA -0.764 57.262 58.100 -0.124 0.000 1.067 330 Y CB 1.868 40.288 38.460 -0.068 0.000 1.199 330 Y HN 0.701 nan 8.280 nan 0.000 0.450 331 D N 3.362 123.774 120.400 0.020 0.000 2.308 331 D HA 0.071 4.711 4.640 -0.001 0.000 0.251 331 D C 0.876 177.133 176.300 -0.071 0.000 1.127 331 D CA -0.064 53.922 54.000 -0.025 0.000 0.876 331 D CB 1.177 41.974 40.800 -0.006 0.000 1.176 331 D HN 0.543 nan 8.370 nan 0.000 0.446 332 M N 3.631 123.130 119.600 -0.170 0.000 2.346 332 M HA -0.124 4.355 4.480 -0.001 0.000 0.263 332 M C 1.743 177.963 176.300 -0.133 0.000 1.064 332 M CA 0.870 55.987 55.300 -0.305 0.000 1.083 332 M CB -0.459 31.689 32.600 -0.755 0.000 1.399 332 M HN 0.521 nan 8.290 nan 0.000 0.435 333 L N -0.841 120.360 121.223 -0.037 0.000 2.179 333 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 333 L C 1.789 178.649 176.870 -0.017 0.000 1.096 333 L CA 0.630 55.480 54.840 0.018 0.000 0.779 333 L CB -0.643 41.441 42.059 0.042 0.000 0.922 333 L HN 0.180 nan 8.230 nan 0.000 0.443 334 D N 0.426 120.804 120.400 -0.036 0.000 2.183 334 D HA -0.082 4.557 4.640 -0.001 0.000 0.203 334 D C 2.287 178.522 176.300 -0.107 0.000 0.969 334 D CA 1.052 55.022 54.000 -0.050 0.000 0.842 334 D CB 0.138 40.928 40.800 -0.018 0.000 0.957 334 D HN 0.300 nan 8.370 nan 0.000 0.484 335 I N 1.077 121.566 120.570 -0.135 0.000 2.193 335 I HA -0.207 3.962 4.170 -0.001 0.000 0.240 335 I C 2.519 178.557 176.117 -0.132 0.000 1.084 335 I CA 0.894 62.062 61.300 -0.221 0.000 1.365 335 I CB -0.364 37.442 38.000 -0.324 0.000 1.064 335 I HN -0.086 nan 8.210 nan 0.000 0.410 336 A N 1.164 123.956 122.820 -0.046 0.000 1.917 336 A HA -0.322 3.997 4.320 -0.001 0.000 0.219 336 A C 2.055 179.670 177.584 0.052 0.000 1.182 336 A CA 2.613 54.706 52.037 0.093 0.000 0.633 336 A CB -1.039 18.026 19.000 0.108 0.000 0.819 336 A HN 0.506 nan 8.150 nan 0.000 0.448 337 N N -0.162 118.520 118.700 -0.029 0.000 2.104 337 N HA -0.138 4.601 4.740 -0.001 0.000 0.190 337 N C 1.554 176.982 175.510 -0.138 0.000 1.024 337 N CA 1.637 54.652 53.050 -0.059 0.000 0.853 337 N CB -0.522 37.928 38.487 -0.061 0.000 1.008 337 N HN 0.195 nan 8.380 nan 0.000 0.424 338 V N -0.446 119.305 119.914 -0.273 0.000 2.594 338 V HA -0.143 3.976 4.120 -0.001 0.000 0.253 338 V C 1.099 176.921 176.094 -0.454 0.000 1.069 338 V CA 1.446 63.494 62.300 -0.420 0.000 1.082 338 V CB -0.682 30.777 31.823 -0.605 0.000 0.680 338 V HN 0.253 nan 8.190 nan 0.000 0.469 339 F N 0.732 120.583 119.950 -0.167 0.000 2.811 339 F HA 0.069 4.595 4.527 -0.001 0.000 0.301 339 F C 2.314 178.001 175.800 -0.189 0.000 1.151 339 F CA 1.125 59.013 58.000 -0.187 0.000 1.412 339 F CB -0.770 38.134 39.000 -0.161 0.000 1.113 339 F HN 0.371 nan 8.300 nan 0.000 0.579 340 T N -3.208 111.326 114.554 -0.034 0.000 3.044 340 T HA 0.316 4.665 4.350 -0.001 0.000 0.250 340 T C 1.386 176.003 174.700 -0.138 0.000 1.081 340 T CA 0.371 62.438 62.100 -0.055 0.000 1.040 340 T CB -0.431 68.428 68.868 -0.014 0.000 0.962 340 T HN 0.118 nan 8.240 nan 0.000 0.506 341 G N 1.222 109.903 108.800 -0.199 0.000 2.516 341 G HA2 0.476 4.436 3.960 -0.001 0.000 0.276 341 G HA3 0.476 4.436 3.960 -0.001 0.000 0.276 341 G C -0.347 174.372 174.900 -0.302 0.000 1.390 341 G CA -1.150 43.829 45.100 -0.203 0.000 1.050 341 G HN 0.442 nan 8.290 nan 0.000 0.519 342 R N -0.970 119.413 120.500 -0.196 0.000 2.539 342 R HA 0.248 4.587 4.340 -0.001 0.000 0.275 342 R C -0.722 175.477 176.300 -0.169 0.000 1.077 342 R CA -0.121 55.901 56.100 -0.130 0.000 1.097 342 R CB 0.571 30.874 30.300 0.004 0.000 1.018 342 R HN 0.317 nan 8.270 nan 0.000 0.483 343 F N 1.166 121.194 119.950 0.130 0.000 2.380 343 F HA 0.232 4.758 4.527 -0.002 0.000 0.325 343 F C 1.155 177.071 175.800 0.194 0.000 1.136 343 F CA -0.116 57.994 58.000 0.183 0.000 1.171 343 F CB 0.511 39.688 39.000 0.295 0.000 1.230 343 F HN 0.220 nan 8.300 nan 0.000 0.554 344 K N 1.153 121.802 120.400 0.415 0.000 2.098 344 K HA 0.423 4.742 4.320 -0.001 0.000 0.258 344 K C -0.774 176.131 176.600 0.509 0.000 0.973 344 K CA -0.506 56.026 56.287 0.408 0.000 0.898 344 K CB 1.240 33.955 32.500 0.359 0.000 1.057 344 K HN 0.856 nan 8.250 nan 0.000 0.447 345 E N 1.296 121.747 120.200 0.418 0.000 2.423 345 E HA 0.128 4.478 4.350 -0.001 0.000 0.280 345 E C -1.591 174.823 176.600 -0.311 0.000 1.030 345 E CA -0.981 55.492 56.400 0.122 0.000 0.812 345 E CB 1.443 31.241 29.700 0.163 0.000 1.313 345 E HN 0.388 nan 8.360 nan 0.000 0.456 346 Q N 1.249 120.621 119.800 -0.713 0.000 2.456 346 Q HA 0.224 4.563 4.340 -0.001 0.000 0.252 346 Q C -0.295 175.461 176.000 -0.407 0.000 1.042 346 Q CA -0.510 54.795 55.803 -0.829 0.000 0.766 346 Q CB 1.081 29.007 28.738 -1.352 0.000 1.196 346 Q HN 0.528 nan 8.270 nan 0.000 0.504 347 K N 0.684 120.937 120.400 -0.245 0.000 2.589 347 K HA -0.062 4.257 4.320 -0.001 0.000 0.195 347 K C -0.108 176.413 176.600 -0.132 0.000 1.042 347 K CA 0.634 56.839 56.287 -0.137 0.000 0.940 347 K CB 0.174 32.625 32.500 -0.082 0.000 0.776 347 K HN 0.394 nan 8.250 nan 0.000 0.487 348 S N -2.510 113.082 115.700 -0.180 0.000 2.678 348 S HA 0.205 4.674 4.470 -0.001 0.000 0.290 348 S C -2.765 171.741 174.600 -0.156 0.000 1.047 348 S CA -1.197 56.922 58.200 -0.135 0.000 0.851 348 S CB 0.933 64.078 63.200 -0.091 0.000 1.058 348 S HN -0.215 nan 8.310 nan 0.000 0.451 349 P HA 0.053 nan 4.420 nan 0.000 0.227 349 P C 0.240 177.497 177.300 -0.071 0.000 1.145 349 P CA 1.059 64.106 63.100 -0.088 0.000 0.769 349 P CB 0.069 31.738 31.700 -0.052 0.000 0.769 350 D N -1.931 118.424 120.400 -0.075 0.000 2.500 350 D HA 0.055 4.694 4.640 -0.001 0.000 0.217 350 D C 0.144 176.409 176.300 -0.059 0.000 1.159 350 D CA 0.192 54.162 54.000 -0.051 0.000 0.828 350 D CB 0.414 41.193 40.800 -0.034 0.000 1.039 350 D HN 0.089 nan 8.370 nan 0.000 0.512 351 S N -0.943 114.697 115.700 -0.100 0.000 2.718 351 S HA 0.623 5.092 4.470 -0.001 0.000 0.300 351 S C 0.454 174.982 174.600 -0.119 0.000 1.117 351 S CA -0.590 57.551 58.200 -0.097 0.000 1.002 351 S CB 1.421 64.557 63.200 -0.107 0.000 1.092 351 S HN 0.107 nan 8.310 nan 0.000 0.542 352 T N -1.544 112.972 114.554 -0.063 0.000 2.828 352 T HA 0.372 4.721 4.350 -0.001 0.000 0.290 352 T C -0.686 173.997 174.700 -0.028 0.000 1.019 352 T CA -0.663 61.438 62.100 0.000 0.000 1.031 352 T CB -0.137 68.751 68.868 0.033 0.000 1.001 352 T HN 0.659 nan 8.240 nan 0.000 0.531 353 W N 1.910 123.189 121.300 -0.035 0.000 2.266 353 W HA 0.459 5.118 4.660 -0.001 0.000 0.317 353 W C 0.897 177.416 176.519 -0.001 0.000 1.310 353 W CA -0.210 57.127 57.345 -0.014 0.000 1.207 353 W CB 0.510 29.959 29.460 -0.019 0.000 1.199 353 W HN 1.029 nan 8.180 nan 0.000 0.544 354 T N 1.248 115.916 114.554 0.190 0.000 2.901 354 T HA 0.635 4.984 4.350 -0.001 0.000 0.293 354 T C -2.835 171.961 174.700 0.160 0.000 1.084 354 T CA -2.958 59.222 62.100 0.133 0.000 1.008 354 T CB 2.053 70.961 68.868 0.066 0.000 1.170 354 T HN -0.073 nan 8.240 nan 0.000 0.509 355 P HA 0.364 nan 4.420 nan 0.000 0.275 355 P C -0.588 176.803 177.300 0.150 0.000 1.227 355 P CA -0.564 62.619 63.100 0.138 0.000 0.781 355 P CB 0.485 32.237 31.700 0.087 0.000 0.906 356 V N 5.644 125.684 119.914 0.210 0.000 2.530 356 V HA 0.192 4.312 4.120 -0.001 0.000 0.282 356 V C -1.906 174.285 176.094 0.161 0.000 1.048 356 V CA -1.523 60.903 62.300 0.210 0.000 0.997 356 V CB 0.344 32.356 31.823 0.315 0.000 0.987 356 V HN 0.558 nan 8.190 nan 0.000 0.477 357 P HA 0.101 nan 4.420 nan 0.000 0.268 357 P C 0.458 177.799 177.300 0.068 0.000 1.205 357 P CA -0.075 63.070 63.100 0.074 0.000 0.771 357 P CB 0.637 32.369 31.700 0.054 0.000 0.858 358 D N 1.800 122.229 120.400 0.048 0.000 2.182 358 D HA -0.191 4.448 4.640 -0.001 0.000 0.201 358 D C 1.153 177.451 176.300 -0.004 0.000 0.986 358 D CA 1.418 55.435 54.000 0.029 0.000 0.847 358 D CB 0.029 40.840 40.800 0.017 0.000 0.942 358 D HN 0.366 nan 8.370 nan 0.000 0.467 359 E N -0.345 119.857 120.200 0.003 0.000 2.209 359 E HA -0.097 4.253 4.350 -0.001 0.000 0.196 359 E C 1.773 178.360 176.600 -0.021 0.000 0.993 359 E CA 0.726 57.121 56.400 -0.008 0.000 0.819 359 E CB -0.064 29.639 29.700 0.004 0.000 0.745 359 E HN 0.229 nan 8.360 nan 0.000 0.477 360 R N 0.101 120.594 120.500 -0.011 0.000 2.317 360 R HA 0.146 4.486 4.340 -0.001 0.000 0.208 360 R C -0.389 175.831 176.300 -0.133 0.000 0.914 360 R CA -0.094 55.997 56.100 -0.014 0.000 1.060 360 R CB 0.607 30.942 30.300 0.058 0.000 1.015 360 R HN -0.026 nan 8.270 nan 0.000 0.498 361 V N 3.114 122.894 119.914 -0.223 0.000 2.461 361 V HA 0.191 4.310 4.120 -0.001 0.000 0.275 361 V C -1.944 173.897 176.094 -0.423 0.000 1.047 361 V CA -1.858 60.117 62.300 -0.542 0.000 0.955 361 V CB 1.258 32.884 31.823 -0.329 0.000 0.988 361 V HN 0.040 nan 8.190 nan 0.000 0.471 362 P HA 0.315 nan 4.420 nan 0.000 0.273 362 P C -0.791 176.376 177.300 -0.221 0.000 1.250 362 P CA -0.488 62.433 63.100 -0.297 0.000 0.793 362 P CB 0.652 32.184 31.700 -0.280 0.000 1.011 363 K N 1.352 121.674 120.400 -0.131 0.000 2.345 363 K HA 0.472 4.792 4.320 -0.001 0.000 0.255 363 K C -2.385 174.174 176.600 -0.069 0.000 0.934 363 K CA -1.877 54.358 56.287 -0.088 0.000 0.801 363 K CB 1.025 33.504 32.500 -0.036 0.000 1.137 363 K HN 0.326 nan 8.250 nan 0.000 0.424 364 P HA 0.057 nan 4.420 nan 0.000 0.272 364 P C -0.934 176.243 177.300 -0.204 0.000 1.240 364 P CA -0.532 62.484 63.100 -0.139 0.000 0.791 364 P CB 0.533 32.082 31.700 -0.251 0.000 0.978 365 R N 2.081 122.498 120.500 -0.138 0.000 2.489 365 R HA 0.161 4.500 4.340 -0.001 0.000 0.287 365 R C -2.150 174.083 176.300 -0.112 0.000 1.053 365 R CA -1.366 54.674 56.100 -0.100 0.000 1.036 365 R CB -0.461 29.837 30.300 -0.002 0.000 0.966 365 R HN 0.334 nan 8.270 nan 0.000 0.432 366 P HA 0.042 nan 4.420 nan 0.000 0.264 366 P C 0.169 177.559 177.300 0.151 0.000 1.193 366 P CA 0.845 63.940 63.100 -0.009 0.000 0.763 366 P CB 0.933 32.617 31.700 -0.025 0.000 0.810 367 G N 1.546 110.411 108.800 0.109 0.000 2.213 367 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.226 367 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.226 367 G C 0.165 175.161 174.900 0.160 0.000 0.992 367 G CA -0.335 44.855 45.100 0.149 0.000 0.632 367 G HN 0.632 nan 8.290 nan 0.000 0.511 368 C N 1.914 121.273 119.300 0.099 0.000 2.452 368 C HA 0.594 5.053 4.460 -0.001 0.000 0.379 368 C C 1.565 176.641 174.990 0.144 0.000 1.275 368 C CA -0.557 58.532 59.018 0.119 0.000 2.056 368 C CB -0.070 27.704 27.740 0.057 0.000 2.506 368 C HN 0.617 nan 8.230 nan 0.000 0.560 369 c N 3.468 122.166 118.600 0.164 0.000 2.593 369 c HA 0.496 5.065 4.570 -0.001 0.000 0.409 369 c C 1.195 175.442 174.090 0.262 0.000 1.304 369 c CA -0.618 55.820 56.329 0.182 0.000 2.007 369 c CB -0.775 41.737 42.510 0.004 0.000 2.614 369 c HN 1.033 nan 8.230 nan 0.000 0.585 370 A N 2.672 125.724 122.820 0.386 0.000 2.561 370 A HA 0.417 4.736 4.320 -0.001 0.000 0.234 370 A C 1.449 179.154 177.584 0.202 0.000 1.055 370 A CA 0.840 53.090 52.037 0.356 0.000 0.756 370 A CB -0.606 18.474 19.000 0.133 0.000 0.986 370 A HN 2.409 nan 8.150 nan 0.000 0.505 371 G N 1.059 109.987 108.800 0.214 0.000 2.148 371 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.254 371 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.254 371 G C 0.696 175.658 174.900 0.103 0.000 0.981 371 G CA 0.927 46.104 45.100 0.128 0.000 0.670 371 G HN 1.488 nan 8.290 nan 0.000 0.528 372 S N -1.125 114.651 115.700 0.126 0.000 2.596 372 S HA 0.621 5.090 4.470 -0.001 0.000 0.262 372 S C 2.063 176.718 174.600 0.092 0.000 1.218 372 S CA 0.828 59.086 58.200 0.097 0.000 0.998 372 S CB 0.853 64.118 63.200 0.107 0.000 1.060 372 S HN 0.544 nan 8.310 nan 0.000 0.552 373 S N 0.878 116.625 115.700 0.078 0.000 2.378 373 S HA -0.098 4.371 4.470 -0.001 0.000 0.221 373 S C 1.948 176.588 174.600 0.068 0.000 1.037 373 S CA 1.990 60.229 58.200 0.065 0.000 1.069 373 S CB -0.658 62.577 63.200 0.058 0.000 1.006 373 S HN 0.701 nan 8.310 nan 0.000 0.423 374 S N 0.695 116.440 115.700 0.076 0.000 2.607 374 S HA 0.159 4.628 4.470 -0.001 0.000 0.224 374 S C 0.577 175.251 174.600 0.124 0.000 0.969 374 S CA 0.430 58.678 58.200 0.079 0.000 0.927 374 S CB -0.024 63.217 63.200 0.068 0.000 0.772 374 S HN 0.200 nan 8.310 nan 0.000 0.533 375 L N 0.664 121.983 121.223 0.160 0.000 3.066 375 L HA 0.380 4.719 4.340 -0.001 0.000 0.265 375 L C 1.087 178.095 176.870 0.230 0.000 1.232 375 L CA 0.157 55.177 54.840 0.300 0.000 1.031 375 L CB -0.059 42.213 42.059 0.356 0.000 1.379 375 L HN -0.072 nan 8.230 nan 0.000 0.563 376 E N 0.465 120.726 120.200 0.102 0.000 2.204 376 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 376 E C 2.016 178.615 176.600 -0.002 0.000 0.990 376 E CA 0.737 57.171 56.400 0.057 0.000 0.821 376 E CB -0.049 29.667 29.700 0.027 0.000 0.750 376 E HN 0.381 nan 8.360 nan 0.000 0.477 377 K N 0.254 120.590 120.400 -0.106 0.000 2.211 377 K HA -0.128 4.191 4.320 -0.001 0.000 0.204 377 K C -0.357 176.032 176.600 -0.353 0.000 1.047 377 K CA 0.813 56.920 56.287 -0.299 0.000 0.935 377 K CB 0.036 32.230 32.500 -0.511 0.000 0.728 377 K HN 0.111 nan 8.250 nan 0.000 0.452 378 Y N -0.035 120.329 120.300 0.107 0.000 2.404 378 Y HA 0.322 4.871 4.550 -0.001 0.000 0.344 378 Y C 0.966 176.899 175.900 0.056 0.000 0.970 378 Y CA -0.554 57.617 58.100 0.118 0.000 1.180 378 Y CB 1.458 40.087 38.460 0.281 0.000 1.138 378 Y HN -0.001 nan 8.280 nan 0.000 0.510 379 A N 2.436 125.333 122.820 0.127 0.000 1.898 379 A HA 0.015 4.334 4.320 -0.001 0.000 0.216 379 A C 1.167 178.762 177.584 0.019 0.000 1.181 379 A CA 1.861 53.931 52.037 0.055 0.000 0.620 379 A CB -0.344 18.669 19.000 0.023 0.000 0.819 379 A HN 0.699 nan 8.150 nan 0.000 0.442 380 T N -5.186 109.349 114.554 -0.031 0.000 2.816 380 T HA 0.405 4.755 4.350 -0.001 0.000 0.299 380 T C 0.811 175.239 174.700 -0.453 0.000 1.230 380 T CA 0.347 62.350 62.100 -0.162 0.000 1.007 380 T CB 1.037 69.825 68.868 -0.133 0.000 1.289 380 T HN 0.502 nan 8.240 nan 0.000 0.508 381 S N 1.035 116.326 115.700 -0.682 0.000 2.440 381 S HA -0.157 4.312 4.470 -0.001 0.000 0.238 381 S C 1.557 175.707 174.600 -0.751 0.000 1.010 381 S CA 1.065 58.456 58.200 -1.348 0.000 0.972 381 S CB -0.888 61.919 63.200 -0.656 0.000 0.774 381 S HN 0.707 nan 8.310 nan 0.000 0.501 382 N N 2.179 120.666 118.700 -0.356 0.000 2.272 382 N HA -0.086 4.653 4.740 -0.001 0.000 0.185 382 N C 1.214 176.668 175.510 -0.094 0.000 1.014 382 N CA 1.389 54.341 53.050 -0.164 0.000 0.870 382 N CB -0.325 38.100 38.487 -0.103 0.000 0.975 382 N HN 0.725 nan 8.380 nan 0.000 0.433 383 E N -0.674 119.464 120.200 -0.103 0.000 2.474 383 E HA 0.071 4.420 4.350 -0.001 0.000 0.195 383 E C -0.321 176.394 176.600 0.192 0.000 1.039 383 E CA -0.396 56.056 56.400 0.088 0.000 0.881 383 E CB 0.141 29.952 29.700 0.187 0.000 0.970 383 E HN 0.077 nan 8.360 nan 0.000 0.486 384 F N 2.221 122.124 119.950 -0.078 0.000 2.545 384 F HA 0.105 4.631 4.527 -0.001 0.000 0.348 384 F C -1.623 174.119 175.800 -0.096 0.000 1.163 384 F CA -2.937 54.906 58.000 -0.262 0.000 1.331 384 F CB -0.393 38.486 39.000 -0.203 0.000 1.138 384 F HN -0.077 nan 8.300 nan 0.000 0.602 385 P HA 0.161 nan 4.420 nan 0.000 0.276 385 P C 0.071 177.421 177.300 0.083 0.000 1.261 385 P CA -0.227 62.928 63.100 0.093 0.000 0.800 385 P CB 0.833 32.573 31.700 0.066 0.000 1.066 386 D N 0.063 120.511 120.400 0.081 0.000 2.149 386 D HA -0.134 4.505 4.640 -0.001 0.000 0.201 386 D C 1.297 177.646 176.300 0.082 0.000 0.972 386 D CA 1.263 55.313 54.000 0.084 0.000 0.835 386 D CB -0.524 40.320 40.800 0.074 0.000 0.966 386 D HN 0.507 nan 8.370 nan 0.000 0.476 387 D N 0.086 120.523 120.400 0.062 0.000 2.144 387 D HA -0.131 4.508 4.640 -0.001 0.000 0.199 387 D C 1.690 178.028 176.300 0.064 0.000 0.984 387 D CA 1.234 55.272 54.000 0.064 0.000 0.834 387 D CB -0.952 39.870 40.800 0.035 0.000 0.955 387 D HN 0.055 nan 8.370 nan 0.000 0.465 388 T N 0.776 115.334 114.554 0.007 0.000 2.737 388 T HA 0.004 4.353 4.350 -0.001 0.000 0.265 388 T C 2.116 176.858 174.700 0.070 0.000 1.038 388 T CA 0.971 63.048 62.100 -0.038 0.000 1.144 388 T CB -0.334 68.428 68.868 -0.177 0.000 0.866 388 T HN 0.138 nan 8.240 nan 0.000 0.434 389 L N 1.107 122.396 121.223 0.110 0.000 2.046 389 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 389 L C 2.647 179.635 176.870 0.198 0.000 1.077 389 L CA 0.967 55.914 54.840 0.179 0.000 0.747 389 L CB -0.637 41.535 42.059 0.188 0.000 0.896 389 L HN 0.203 nan 8.230 nan 0.000 0.432 390 N N -0.027 118.776 118.700 0.171 0.000 2.149 390 N HA -0.223 4.516 4.740 -0.001 0.000 0.188 390 N C 1.751 177.383 175.510 0.204 0.000 1.019 390 N CA 1.413 54.566 53.050 0.171 0.000 0.857 390 N CB -0.300 38.269 38.487 0.137 0.000 0.997 390 N HN 0.252 nan 8.380 nan 0.000 0.426 391 F N 1.226 121.211 119.950 0.058 0.000 2.113 391 F HA 0.023 4.549 4.527 -0.001 0.000 0.297 391 F C 2.267 178.118 175.800 0.084 0.000 1.103 391 F CA 0.834 58.855 58.000 0.035 0.000 1.248 391 F CB -0.166 38.727 39.000 -0.178 0.000 0.999 391 F HN -0.069 nan 8.300 nan 0.000 0.475 392 I N 0.340 121.066 120.570 0.260 0.000 2.439 392 I HA -0.251 3.918 4.170 -0.001 0.000 0.251 392 I C 2.393 178.596 176.117 0.143 0.000 1.139 392 I CA 1.104 62.498 61.300 0.157 0.000 1.438 392 I CB -0.378 37.722 38.000 0.166 0.000 1.085 392 I HN 0.159 nan 8.210 nan 0.000 0.427 393 K N 0.221 120.783 120.400 0.270 0.000 2.209 393 K HA -0.174 4.145 4.320 -0.001 0.000 0.204 393 K C 1.579 178.403 176.600 0.375 0.000 1.048 393 K CA 1.934 58.505 56.287 0.474 0.000 0.940 393 K CB -0.010 32.726 32.500 0.393 0.000 0.729 393 K HN 0.447 nan 8.250 nan 0.000 0.451 394 T N -3.106 111.521 114.554 0.122 0.000 3.023 394 T HA 0.098 4.447 4.350 -0.001 0.000 0.253 394 T C -0.084 174.346 174.700 -0.450 0.000 1.038 394 T CA -0.244 61.797 62.100 -0.099 0.000 0.962 394 T CB -0.019 68.734 68.868 -0.192 0.000 1.018 394 T HN 0.192 nan 8.240 nan 0.000 0.521 395 H N 1.024 119.949 119.070 -0.240 0.000 2.439 395 H HA 0.369 4.925 4.556 -0.001 0.000 0.230 395 H C -2.398 172.896 175.328 -0.057 0.000 1.420 395 H CA -1.733 54.183 56.048 -0.220 0.000 1.305 395 H CB 0.986 30.362 29.762 -0.643 0.000 1.667 395 H HN 0.167 nan 8.280 nan 0.000 0.515 396 P HA -0.070 nan 4.420 nan 0.000 0.229 396 P C -0.029 177.279 177.300 0.014 0.000 1.160 396 P CA 0.302 63.333 63.100 -0.115 0.000 0.777 396 P CB 0.601 32.094 31.700 -0.344 0.000 0.814 397 L N -0.088 121.202 121.223 0.111 0.000 2.289 397 L HA 0.353 4.693 4.340 -0.001 0.000 0.285 397 L C -0.024 176.943 176.870 0.161 0.000 1.049 397 L CA -0.581 54.310 54.840 0.085 0.000 0.804 397 L CB 0.304 42.363 42.059 -0.000 0.000 1.195 397 L HN -0.241 nan 8.230 nan 0.000 0.428 398 M N 2.747 122.377 119.600 0.050 0.000 2.247 398 M HA 0.150 4.629 4.480 -0.001 0.000 0.326 398 M C 0.841 177.117 176.300 -0.039 0.000 1.134 398 M CA -0.065 55.214 55.300 -0.036 0.000 1.136 398 M CB 0.484 32.965 32.600 -0.198 0.000 1.454 398 M HN 0.688 nan 8.290 nan 0.000 0.467 399 D N 1.024 121.403 120.400 -0.036 0.000 2.123 399 D HA -0.047 4.592 4.640 -0.001 0.000 0.200 399 D C -0.049 176.211 176.300 -0.068 0.000 0.976 399 D CA 1.272 55.269 54.000 -0.006 0.000 0.831 399 D CB 0.500 41.316 40.800 0.027 0.000 0.974 399 D HN 0.641 nan 8.370 nan 0.000 0.469 400 E N -0.345 119.783 120.200 -0.120 0.000 2.318 400 E HA 0.531 4.880 4.350 -0.001 0.000 0.265 400 E C -0.686 175.801 176.600 -0.187 0.000 1.069 400 E CA -0.758 55.560 56.400 -0.137 0.000 0.893 400 E CB 1.527 31.141 29.700 -0.143 0.000 1.076 400 E HN 0.197 nan 8.360 nan 0.000 0.414 401 A N 1.392 124.106 122.820 -0.177 0.000 2.312 401 A HA 0.386 4.705 4.320 -0.001 0.000 0.328 401 A C -0.402 177.072 177.584 -0.183 0.000 1.158 401 A CA -0.720 51.191 52.037 -0.210 0.000 0.821 401 A CB 0.816 19.686 19.000 -0.217 0.000 1.170 401 A HN 0.386 nan 8.150 nan 0.000 0.490 402 V N 4.499 124.289 119.914 -0.206 0.000 2.479 402 V HA 0.184 4.303 4.120 -0.001 0.000 0.281 402 V C -1.753 174.353 176.094 0.021 0.000 1.031 402 V CA -0.762 61.457 62.300 -0.136 0.000 1.038 402 V CB 0.413 32.117 31.823 -0.199 0.000 0.981 402 V HN 0.813 nan 8.190 nan 0.000 0.478 403 P HA 0.164 nan 4.420 nan 0.000 0.275 403 P C -0.274 177.068 177.300 0.070 0.000 1.228 403 P CA -0.162 62.954 63.100 0.027 0.000 0.786 403 P CB 1.046 32.732 31.700 -0.023 0.000 0.927 404 S N 2.364 118.019 115.700 -0.076 0.000 2.632 404 S HA 0.379 4.848 4.470 -0.001 0.000 0.271 404 S C 0.472 174.939 174.600 -0.221 0.000 1.260 404 S CA -0.873 57.076 58.200 -0.419 0.000 1.010 404 S CB 0.144 62.996 63.200 -0.578 0.000 0.965 404 S HN 0.304 nan 8.310 nan 0.000 0.534 405 I N 2.827 123.260 120.570 -0.229 0.000 2.662 405 I HA -0.005 4.164 4.170 -0.001 0.000 0.285 405 I C 0.388 176.596 176.117 0.152 0.000 1.161 405 I CA 0.188 61.500 61.300 0.020 0.000 1.415 405 I CB -0.321 37.766 38.000 0.147 0.000 1.385 405 I HN 0.630 nan 8.210 nan 0.000 0.552 406 I N 4.166 124.784 120.570 0.080 0.000 5.466 406 I HA -0.340 3.829 4.170 -0.001 0.000 0.156 406 I C 0.790 176.909 176.117 0.003 0.000 1.813 406 I CA 0.425 61.755 61.300 0.051 0.000 2.034 406 I CB -2.293 35.761 38.000 0.089 0.000 3.346 406 I HN 0.917 nan 8.210 nan 0.000 0.169 407 N N 1.749 120.432 118.700 -0.028 0.000 2.735 407 N HA -0.229 4.510 4.740 -0.001 0.000 0.248 407 N C 0.400 175.865 175.510 -0.073 0.000 1.083 407 N CA 1.737 54.747 53.050 -0.066 0.000 0.703 407 N CB -0.593 37.855 38.487 -0.064 0.000 1.005 407 N HN 0.893 nan 8.380 nan 0.000 0.550 408 R N -3.407 117.061 120.500 -0.054 0.000 2.774 408 R HA 0.460 4.799 4.340 -0.001 0.000 0.279 408 R C -3.560 172.729 176.300 -0.018 0.000 1.022 408 R CA -1.294 54.772 56.100 -0.056 0.000 0.855 408 R CB 0.586 30.852 30.300 -0.056 0.000 1.279 408 R HN -0.277 nan 8.270 nan 0.000 0.485 409 P HA 0.073 nan 4.420 nan 0.000 0.271 409 P C -0.178 177.199 177.300 0.128 0.000 1.218 409 P CA -0.424 62.651 63.100 -0.040 0.000 0.780 409 P CB 0.241 31.849 31.700 -0.154 0.000 0.901 410 W N 1.861 123.077 121.300 -0.139 0.000 2.518 410 W HA 0.198 4.857 4.660 -0.002 0.000 0.273 410 W C 0.493 176.870 176.519 -0.237 0.000 1.247 410 W CA 0.788 58.053 57.345 -0.134 0.000 1.288 410 W CB -0.635 28.811 29.460 -0.025 0.000 1.107 410 W HN 0.220 nan 8.180 nan 0.000 0.586 411 F N -0.385 119.420 119.950 -0.242 0.000 2.608 411 F HA 0.544 5.070 4.527 -0.001 0.000 0.309 411 F C -1.202 174.404 175.800 -0.323 0.000 1.103 411 F CA -1.429 56.298 58.000 -0.455 0.000 0.954 411 F CB 0.887 39.388 39.000 -0.832 0.000 1.267 411 F HN -0.447 nan 8.300 nan 0.000 0.444 412 L N 5.380 126.102 121.223 -0.836 0.000 2.388 412 L HA 0.696 5.035 4.340 -0.001 0.000 0.264 412 L C -0.983 175.541 176.870 -0.576 0.000 0.998 412 L CA -1.059 53.468 54.840 -0.522 0.000 0.817 412 L CB 2.275 44.126 42.059 -0.346 0.000 1.338 412 L HN 0.464 nan 8.230 nan 0.000 0.414 413 R N 1.144 121.510 120.500 -0.224 0.000 2.507 413 R HA 0.345 4.684 4.340 -0.001 0.000 0.298 413 R C -0.068 176.230 176.300 -0.004 0.000 1.087 413 R CA -0.269 55.756 56.100 -0.124 0.000 0.917 413 R CB 1.705 31.986 30.300 -0.032 0.000 1.173 413 R HN 0.797 nan 8.270 nan 0.000 0.472 414 T N -1.538 113.024 114.554 0.013 0.000 3.170 414 T HA 0.284 4.633 4.350 -0.001 0.000 0.288 414 T C 0.910 175.604 174.700 -0.009 0.000 0.992 414 T CA -0.215 61.917 62.100 0.054 0.000 0.909 414 T CB 0.160 69.111 68.868 0.139 0.000 1.133 414 T HN 0.354 nan 8.240 nan 0.000 0.530 415 M N 1.957 121.537 119.600 -0.033 0.000 2.416 415 M HA 0.369 4.848 4.480 -0.001 0.000 0.337 415 M C -0.023 176.241 176.300 -0.059 0.000 1.074 415 M CA -0.305 54.975 55.300 -0.033 0.000 0.968 415 M CB 1.481 34.077 32.600 -0.007 0.000 1.472 415 M HN 0.356 nan 8.290 nan 0.000 0.539 416 V N -2.812 117.017 119.914 -0.142 0.000 3.096 416 V HA 0.600 4.719 4.120 -0.001 0.000 0.319 416 V C 0.777 176.729 176.094 -0.238 0.000 1.103 416 V CA -0.912 61.234 62.300 -0.257 0.000 1.016 416 V CB 1.787 33.213 31.823 -0.663 0.000 1.090 416 V HN 0.144 nan 8.190 nan 0.000 0.449 417 R N 0.230 120.632 120.500 -0.163 0.000 2.280 417 R HA 0.226 4.565 4.340 -0.001 0.000 0.195 417 R C 0.086 176.411 176.300 0.042 0.000 0.935 417 R CA 0.487 56.578 56.100 -0.016 0.000 1.033 417 R CB -0.451 29.892 30.300 0.072 0.000 0.964 417 R HN 0.892 nan 8.270 nan 0.000 0.489 418 Y N -1.218 119.135 120.300 0.088 0.000 2.596 418 Y HA 0.669 5.218 4.550 -0.001 0.000 0.326 418 Y C -0.044 175.928 175.900 0.120 0.000 1.167 418 Y CA -1.580 56.576 58.100 0.094 0.000 1.246 418 Y CB 0.658 39.172 38.460 0.090 0.000 1.347 418 Y HN -0.368 nan 8.280 nan 0.000 0.515 419 R N 1.019 121.734 120.500 0.358 0.000 2.664 419 R HA 0.557 4.896 4.340 -0.001 0.000 0.286 419 R C -1.084 175.416 176.300 0.334 0.000 0.967 419 R CA -0.911 55.359 56.100 0.283 0.000 0.933 419 R CB 1.640 32.095 30.300 0.258 0.000 1.146 419 R HN 0.654 nan 8.270 nan 0.000 0.468 420 L N 1.799 123.182 121.223 0.267 0.000 2.397 420 L HA 0.219 4.558 4.340 -0.001 0.000 0.271 420 L C 1.124 178.094 176.870 0.167 0.000 1.148 420 L CA 0.149 55.127 54.840 0.230 0.000 0.825 420 L CB 0.974 43.154 42.059 0.201 0.000 1.117 420 L HN 0.941 nan 8.230 nan 0.000 0.456 421 T N -1.089 113.545 114.554 0.133 0.000 3.212 421 T HA 0.234 4.583 4.350 -0.001 0.000 0.157 421 T C 0.430 175.167 174.700 0.062 0.000 0.908 421 T CA -0.667 61.492 62.100 0.097 0.000 0.954 421 T CB 0.226 69.152 68.868 0.097 0.000 1.709 421 T HN 0.152 nan 8.240 nan 0.000 0.335 422 K N 1.502 121.933 120.400 0.052 0.000 2.276 422 K HA 0.615 4.934 4.320 -0.001 0.000 0.259 422 K C -0.447 176.176 176.600 0.039 0.000 1.001 422 K CA -0.376 55.930 56.287 0.032 0.000 0.927 422 K CB 0.741 33.248 32.500 0.012 0.000 0.969 422 K HN 0.637 nan 8.250 nan 0.000 0.490 423 I N -0.487 120.097 120.570 0.025 0.000 2.656 423 I HA 0.478 4.647 4.170 -0.001 0.000 0.292 423 I C -1.589 174.548 176.117 0.033 0.000 1.144 423 I CA -0.431 60.889 61.300 0.033 0.000 1.038 423 I CB 1.879 39.884 38.000 0.008 0.000 1.244 423 I HN 0.655 nan 8.210 nan 0.000 0.420 424 A N 6.313 129.179 122.820 0.076 0.000 2.475 424 A HA 0.885 5.204 4.320 -0.001 0.000 0.301 424 A C -1.828 175.846 177.584 0.150 0.000 1.059 424 A CA -0.551 51.534 52.037 0.081 0.000 0.710 424 A CB 2.070 21.093 19.000 0.038 0.000 1.288 424 A HN 0.471 nan 8.150 nan 0.000 0.408 425 V N 1.742 121.725 119.914 0.114 0.000 2.638 425 V HA 0.411 4.530 4.120 -0.001 0.000 0.306 425 V C -1.336 174.840 176.094 0.138 0.000 1.052 425 V CA -0.546 61.821 62.300 0.111 0.000 0.885 425 V CB 2.019 33.864 31.823 0.036 0.000 0.999 425 V HN 0.939 nan 8.190 nan 0.000 0.424 426 D N 3.600 124.114 120.400 0.191 0.000 2.427 426 D HA 0.216 4.855 4.640 -0.001 0.000 0.226 426 D C 0.682 177.044 176.300 0.102 0.000 1.076 426 D CA -0.383 53.725 54.000 0.179 0.000 0.849 426 D CB 1.082 42.076 40.800 0.323 0.000 1.052 426 D HN 0.608 nan 8.370 nan 0.000 0.515 427 N N 2.820 121.568 118.700 0.079 0.000 2.314 427 N HA 0.075 4.814 4.740 -0.001 0.000 0.200 427 N C -0.153 175.387 175.510 0.050 0.000 1.135 427 N CA -0.309 52.776 53.050 0.058 0.000 0.835 427 N CB 0.542 39.063 38.487 0.057 0.000 0.989 427 N HN 0.202 nan 8.380 nan 0.000 0.478 428 A N -0.641 122.215 122.820 0.060 0.000 2.676 428 A HA 0.698 5.017 4.320 -0.001 0.000 0.258 428 A C 0.169 177.784 177.584 0.052 0.000 0.898 428 A CA -0.351 51.718 52.037 0.052 0.000 1.087 428 A CB -0.254 18.781 19.000 0.058 0.000 1.214 428 A HN 0.387 nan 8.150 nan 0.000 0.474 429 A N 0.090 122.918 122.820 0.015 0.000 2.340 429 A HA 0.785 5.104 4.320 -0.001 0.000 0.268 429 A C 0.881 178.424 177.584 -0.068 0.000 1.100 429 A CA 0.491 52.462 52.037 -0.110 0.000 0.803 429 A CB 0.116 18.840 19.000 -0.459 0.000 1.043 429 A HN 2.315 nan 8.150 nan 0.000 0.488 430 G N 1.663 110.403 108.800 -0.100 0.000 2.555 430 G HA2 0.058 4.018 3.960 -0.001 0.000 0.686 430 G HA3 0.058 4.018 3.960 -0.001 0.000 0.686 430 G C -2.024 172.839 174.900 -0.062 0.000 1.275 430 G CA -0.255 44.831 45.100 -0.023 0.000 0.871 430 G HN 0.479 nan 8.290 nan 0.000 0.603 431 P HA -0.083 nan 4.420 nan 0.000 0.216 431 P C 0.913 177.968 177.300 -0.410 0.000 1.150 431 P CA 1.783 64.607 63.100 -0.459 0.000 0.843 431 P CB -0.074 31.096 31.700 -0.883 0.000 0.787 432 Y N -1.272 119.048 120.300 0.034 0.000 2.571 432 Y HA 0.221 4.770 4.550 -0.001 0.000 0.275 432 Y C 0.625 176.521 175.900 -0.006 0.000 1.179 432 Y CA -0.392 57.725 58.100 0.028 0.000 1.242 432 Y CB -1.070 37.409 38.460 0.032 0.000 1.126 432 Y HN -0.049 nan 8.280 nan 0.000 0.524 433 Q N 1.624 121.474 119.800 0.085 0.000 2.416 433 Q HA -0.280 4.059 4.340 -0.001 0.000 0.319 433 Q C 0.064 176.082 176.000 0.030 0.000 1.318 433 Q CA 0.876 56.711 55.803 0.054 0.000 0.915 433 Q CB -1.457 27.312 28.738 0.052 0.000 1.184 433 Q HN 0.732 nan 8.270 nan 0.000 0.444 434 N N -1.435 117.254 118.700 -0.018 0.000 2.167 434 N HA 0.008 4.747 4.740 -0.001 0.000 0.234 434 N C -0.684 174.682 175.510 -0.239 0.000 1.312 434 N CA -0.225 52.758 53.050 -0.111 0.000 0.861 434 N CB 0.548 38.956 38.487 -0.132 0.000 1.217 434 N HN 0.219 nan 8.380 nan 0.000 0.504 435 H N 0.498 119.553 119.070 -0.025 0.000 2.502 435 H HA 0.416 4.971 4.556 -0.001 0.000 0.338 435 H C -0.294 174.991 175.328 -0.072 0.000 1.155 435 H CA 0.052 56.062 56.048 -0.062 0.000 1.237 435 H CB 1.789 31.485 29.762 -0.111 0.000 1.534 435 H HN -0.069 nan 8.280 nan 0.000 0.523 436 T N 3.053 117.647 114.554 0.066 0.000 2.770 436 T HA 0.293 4.642 4.350 -0.001 0.000 0.297 436 T C 0.074 174.727 174.700 -0.077 0.000 0.997 436 T CA -0.573 61.535 62.100 0.012 0.000 0.949 436 T CB 0.379 69.276 68.868 0.049 0.000 0.941 436 T HN 0.172 nan 8.240 nan 0.000 0.457 437 V N 4.398 124.237 119.914 -0.124 0.000 2.435 437 V HA 0.522 4.641 4.120 -0.001 0.000 0.290 437 V C -0.077 175.792 176.094 -0.375 0.000 1.030 437 V CA -0.747 61.379 62.300 -0.290 0.000 0.881 437 V CB 1.898 33.571 31.823 -0.251 0.000 0.983 437 V HN 0.640 nan 8.190 nan 0.000 0.445 438 V N 5.033 124.500 119.914 -0.745 0.000 2.459 438 V HA 0.530 4.649 4.120 -0.001 0.000 0.295 438 V C -0.694 174.993 176.094 -0.679 0.000 1.029 438 V CA -0.530 61.355 62.300 -0.691 0.000 0.874 438 V CB 1.509 32.678 31.823 -1.089 0.000 0.985 438 V HN 0.659 nan 8.190 nan 0.000 0.438 439 F N 4.812 124.654 119.950 -0.180 0.000 2.436 439 F HA 0.661 5.188 4.527 -0.001 0.000 0.340 439 F C -0.015 175.755 175.800 -0.050 0.000 1.113 439 F CA -0.614 57.335 58.000 -0.085 0.000 1.022 439 F CB 1.435 40.408 39.000 -0.046 0.000 1.128 439 F HN 0.171 nan 8.300 nan 0.000 0.466 440 L N 3.338 124.642 121.223 0.135 0.000 2.343 440 L HA 0.596 4.935 4.340 -0.001 0.000 0.278 440 L C 0.450 177.399 176.870 0.131 0.000 0.996 440 L CA -0.718 54.189 54.840 0.111 0.000 0.831 440 L CB 1.524 43.630 42.059 0.078 0.000 1.232 440 L HN 0.765 nan 8.230 nan 0.000 0.413 441 G N 1.513 110.374 108.800 0.102 0.000 2.580 441 G HA2 0.612 4.571 3.960 -0.001 0.000 0.278 441 G HA3 0.612 4.571 3.960 -0.001 0.000 0.278 441 G C -0.264 174.696 174.900 0.101 0.000 1.212 441 G CA -0.040 45.107 45.100 0.079 0.000 0.939 441 G HN 0.639 nan 8.290 nan 0.000 0.513 442 S N -1.639 114.105 115.700 0.075 0.000 2.705 442 S HA 0.372 4.841 4.470 -0.001 0.000 0.280 442 S C 0.401 175.034 174.600 0.055 0.000 1.174 442 S CA -0.622 57.637 58.200 0.098 0.000 0.823 442 S CB 1.779 65.008 63.200 0.049 0.000 1.162 442 S HN 0.521 nan 8.310 nan 0.000 0.487 443 E N 0.146 120.399 120.200 0.089 0.000 2.347 443 E HA 0.052 4.401 4.350 -0.001 0.000 0.196 443 E C 0.444 177.048 176.600 0.007 0.000 1.008 443 E CA 0.523 56.964 56.400 0.068 0.000 0.852 443 E CB 0.038 29.803 29.700 0.108 0.000 0.783 443 E HN 0.290 nan 8.360 nan 0.000 0.505 444 K N -0.375 119.958 120.400 -0.111 0.000 2.440 444 K HA 0.162 4.481 4.320 -0.001 0.000 0.206 444 K C 0.631 177.181 176.600 -0.083 0.000 1.025 444 K CA 0.336 56.528 56.287 -0.159 0.000 1.135 444 K CB 1.005 33.325 32.500 -0.301 0.000 0.856 444 K HN 0.203 nan 8.250 nan 0.000 0.502 445 G N 1.725 110.578 108.800 0.089 0.000 2.153 445 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.252 445 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.252 445 G C 0.116 175.142 174.900 0.209 0.000 0.994 445 G CA 0.033 45.343 45.100 0.351 0.000 0.698 445 G HN 0.345 nan 8.290 nan 0.000 0.521 446 I N 1.543 122.122 120.570 0.016 0.000 2.331 446 I HA 0.357 4.526 4.170 -0.001 0.000 0.292 446 I C 0.520 176.697 176.117 0.100 0.000 0.998 446 I CA -0.981 60.334 61.300 0.026 0.000 1.267 446 I CB 1.031 38.955 38.000 -0.127 0.000 1.386 446 I HN -0.085 nan 8.210 nan 0.000 0.476 447 I N 7.040 127.707 120.570 0.163 0.000 2.385 447 I HA 0.321 4.490 4.170 -0.001 0.000 0.294 447 I C -0.262 175.994 176.117 0.232 0.000 0.988 447 I CA -0.568 60.847 61.300 0.192 0.000 1.265 447 I CB 1.392 39.519 38.000 0.212 0.000 1.388 447 I HN 0.290 nan 8.210 nan 0.000 0.480 448 L N 6.204 127.562 121.223 0.226 0.000 2.346 448 L HA 0.483 4.822 4.340 -0.001 0.000 0.274 448 L C -0.081 176.869 176.870 0.134 0.000 1.007 448 L CA -0.499 54.496 54.840 0.258 0.000 0.818 448 L CB 1.495 43.658 42.059 0.172 0.000 1.284 448 L HN 0.482 nan 8.230 nan 0.000 0.424 449 K N 3.382 123.895 120.400 0.189 0.000 2.463 449 K HA 0.663 4.983 4.320 -0.001 0.000 0.255 449 K C -1.563 175.083 176.600 0.076 0.000 0.942 449 K CA -0.452 55.777 56.287 -0.097 0.000 0.814 449 K CB 1.205 33.620 32.500 -0.141 0.000 1.122 449 K HN 0.430 nan 8.250 nan 0.000 0.425 450 F N 2.775 122.583 119.950 -0.237 0.000 2.613 450 F HA 0.526 5.052 4.527 -0.001 0.000 0.314 450 F C -1.905 173.824 175.800 -0.118 0.000 1.075 450 F CA -1.366 56.565 58.000 -0.116 0.000 0.945 450 F CB 1.118 39.986 39.000 -0.219 0.000 1.310 450 F HN 0.227 nan 8.300 nan 0.000 0.467 451 L N 3.487 124.782 121.223 0.120 0.000 2.282 451 L HA 0.731 5.070 4.340 -0.001 0.000 0.288 451 L C -0.540 176.426 176.870 0.159 0.000 1.033 451 L CA -0.492 54.350 54.840 0.003 0.000 0.807 451 L CB 1.035 43.084 42.059 -0.017 0.000 1.209 451 L HN 1.044 nan 8.230 nan 0.000 0.423 452 A N 6.860 129.714 122.820 0.057 0.000 2.350 452 A HA 0.405 4.724 4.320 -0.001 0.000 0.293 452 A C 0.226 177.764 177.584 -0.077 0.000 1.231 452 A CA -0.620 51.436 52.037 0.032 0.000 0.883 452 A CB -0.007 19.016 19.000 0.039 0.000 1.133 452 A HN 0.748 nan 8.150 nan 0.000 0.533 453 R N 2.035 122.460 120.500 -0.124 0.000 2.570 453 R HA 0.362 4.701 4.340 -0.001 0.000 0.277 453 R C -0.292 175.912 176.300 -0.160 0.000 1.039 453 R CA 0.491 56.525 56.100 -0.110 0.000 1.065 453 R CB 0.099 30.331 30.300 -0.113 0.000 0.964 453 R HN 0.696 nan 8.270 nan 0.000 0.428 461 N N 1.447 119.952 118.700 -0.326 0.000 2.470 461 N HA 0.428 5.167 4.740 -0.001 0.000 0.268 461 N C 0.545 175.828 175.510 -0.379 0.000 1.136 461 N CA 1.131 53.985 53.050 -0.326 0.000 0.961 461 N CB 1.580 39.959 38.487 -0.180 0.000 1.067 461 N HN 0.234 nan 8.380 nan 0.000 0.468 462 G N 1.171 109.709 108.800 -0.436 0.000 2.642 462 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.231 462 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.231 462 G C -0.776 173.966 174.900 -0.263 0.000 1.338 462 G CA 0.064 44.989 45.100 -0.291 0.000 0.883 462 G HN 1.927 nan 8.290 nan 0.000 0.570 463 S N -2.070 113.568 115.700 -0.102 0.000 2.597 463 S HA 0.651 5.120 4.470 -0.001 0.000 0.274 463 S C -1.477 173.184 174.600 0.101 0.000 1.132 463 S CA 0.146 58.374 58.200 0.047 0.000 0.835 463 S CB 1.763 64.968 63.200 0.008 0.000 1.092 463 S HN 2.299 nan 8.310 nan 0.000 0.457 464 L N 2.132 123.480 121.223 0.207 0.000 2.356 464 L HA 0.650 4.989 4.340 -0.001 0.000 0.277 464 L C -1.192 175.896 176.870 0.364 0.000 0.996 464 L CA -0.725 54.240 54.840 0.208 0.000 0.822 464 L CB 1.453 43.583 42.059 0.118 0.000 1.256 464 L HN 0.871 nan 8.230 nan 0.000 0.413 465 F N 6.293 126.354 119.950 0.184 0.000 2.423 465 F HA 0.217 4.744 4.527 -0.001 0.000 0.356 465 F C 0.567 176.450 175.800 0.137 0.000 1.170 465 F CA -0.613 57.531 58.000 0.240 0.000 1.163 465 F CB 0.652 39.828 39.000 0.293 0.000 1.318 465 F HN 0.622 nan 8.300 nan 0.000 0.569 466 L N 3.107 124.511 121.223 0.301 0.000 2.044 466 L HA 0.066 4.405 4.340 -0.001 0.000 0.205 466 L C 0.352 177.167 176.870 -0.092 0.000 1.075 466 L CA 1.210 56.085 54.840 0.057 0.000 0.747 466 L CB -0.148 41.946 42.059 0.059 0.000 0.903 466 L HN 0.528 nan 8.230 nan 0.000 0.435 467 E N -0.642 119.514 120.200 -0.073 0.000 2.354 467 E HA 0.198 4.547 4.350 -0.001 0.000 0.283 467 E C -1.348 175.267 176.600 0.024 0.000 0.938 467 E CA -0.370 55.976 56.400 -0.089 0.000 0.777 467 E CB 2.193 31.910 29.700 0.028 0.000 1.222 467 E HN 0.047 nan 8.360 nan 0.000 0.423 468 E N 5.377 125.548 120.200 -0.047 0.000 2.176 468 E HA 0.501 4.850 4.350 -0.001 0.000 0.267 468 E C -1.167 175.475 176.600 0.070 0.000 0.893 468 E CA -0.629 55.853 56.400 0.137 0.000 0.761 468 E CB 1.057 30.865 29.700 0.179 0.000 1.133 468 E HN 0.473 nan 8.360 nan 0.000 0.409 469 M N 2.474 122.152 119.600 0.129 0.000 2.446 469 M HA 0.461 4.940 4.480 -0.001 0.000 0.294 469 M C -1.017 175.363 176.300 0.134 0.000 1.158 469 M CA -1.165 54.200 55.300 0.108 0.000 0.899 469 M CB 1.749 34.444 32.600 0.159 0.000 1.687 469 M HN 0.184 nan 8.290 nan 0.000 0.455 470 N N 2.333 121.100 118.700 0.112 0.000 2.437 470 N HA 0.358 5.098 4.740 -0.001 0.000 0.243 470 N C 0.291 175.899 175.510 0.163 0.000 1.041 470 N CA -0.510 52.621 53.050 0.135 0.000 0.940 470 N CB 1.331 39.890 38.487 0.120 0.000 1.133 470 N HN 0.727 nan 8.380 nan 0.000 0.506 471 V N 2.219 122.267 119.914 0.224 0.000 3.644 471 V HA 0.297 4.416 4.120 -0.001 0.000 0.267 471 V C 0.688 176.898 176.094 0.193 0.000 1.277 471 V CA -0.190 62.259 62.300 0.249 0.000 1.096 471 V CB -1.380 30.639 31.823 0.328 0.000 0.828 471 V HN 0.509 nan 8.190 nan 0.000 0.446 472 Y N 3.369 123.694 120.300 0.042 0.000 2.620 472 Y HA 0.280 4.829 4.550 -0.001 0.000 0.330 472 Y C 0.507 176.295 175.900 -0.187 0.000 1.186 472 Y CA 0.260 58.195 58.100 -0.276 0.000 1.467 472 Y CB 0.296 38.539 38.460 -0.361 0.000 1.262 472 Y HN 0.345 nan 8.280 nan 0.000 0.550 473 N N 8.681 126.850 118.700 -0.884 0.000 2.816 473 N HA 0.269 5.008 4.740 -0.001 0.000 0.236 473 N C -2.305 172.840 175.510 -0.609 0.000 1.076 473 N CA -2.378 50.353 53.050 -0.532 0.000 0.902 473 N CB 1.286 39.570 38.487 -0.339 0.000 1.149 473 N HN 0.377 nan 8.380 nan 0.000 0.506 474 P HA -0.167 nan 4.420 nan 0.000 0.217 474 P C 1.006 178.251 177.300 -0.091 0.000 1.151 474 P CA 1.206 64.258 63.100 -0.080 0.000 0.849 474 P CB 0.522 32.259 31.700 0.062 0.000 0.787 475 E N -0.569 119.569 120.200 -0.104 0.000 2.110 475 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 475 E C 1.604 178.158 176.600 -0.077 0.000 0.988 475 E CA 1.047 57.404 56.400 -0.071 0.000 0.804 475 E CB 0.007 29.663 29.700 -0.074 0.000 0.745 475 E HN 0.079 nan 8.360 nan 0.000 0.458 476 K N -0.805 119.516 120.400 -0.131 0.000 2.308 476 K HA 0.078 4.398 4.320 -0.001 0.000 0.197 476 K C 1.845 178.425 176.600 -0.034 0.000 1.049 476 K CA 0.435 56.652 56.287 -0.117 0.000 0.991 476 K CB 0.347 32.758 32.500 -0.149 0.000 0.836 476 K HN 0.243 nan 8.250 nan 0.000 0.500 477 c N 0.674 119.195 118.600 -0.131 0.000 2.935 477 c HA 0.213 4.782 4.570 -0.001 0.000 0.308 477 c C 1.022 175.117 174.090 0.008 0.000 1.263 477 c CA -0.327 55.938 56.329 -0.108 0.000 1.738 477 c CB 0.058 42.188 42.510 -0.633 0.000 2.237 477 c HN 0.131 nan 8.230 nan 0.000 0.600 478 S N 1.724 117.455 115.700 0.051 0.000 2.642 478 S HA 0.501 4.970 4.470 -0.001 0.000 0.309 478 S C -0.598 174.068 174.600 0.110 0.000 1.125 478 S CA -0.229 58.016 58.200 0.074 0.000 1.055 478 S CB -0.579 62.691 63.200 0.116 0.000 1.157 478 S HN 0.660 nan 8.310 nan 0.000 0.513 479 Y N -1.243 119.054 120.300 -0.005 0.000 2.677 479 Y HA 0.635 5.184 4.550 -0.001 0.000 0.334 479 Y C 0.001 175.889 175.900 -0.021 0.000 1.154 479 Y CA -1.566 56.522 58.100 -0.020 0.000 1.070 479 Y CB 0.210 38.650 38.460 -0.033 0.000 1.294 479 Y HN 0.302 nan 8.280 nan 0.000 0.475 480 D N 0.463 120.948 120.400 0.143 0.000 2.737 480 D HA -0.149 4.490 4.640 -0.001 0.000 0.233 480 D C 1.216 177.482 176.300 -0.058 0.000 1.155 480 D CA 2.517 56.524 54.000 0.012 0.000 0.667 480 D CB -1.265 39.550 40.800 0.026 0.000 1.060 480 D HN 1.749 nan 8.370 nan 0.000 0.427 481 G N -2.260 106.516 108.800 -0.041 0.000 2.184 481 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.264 481 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.264 481 G C 0.348 175.211 174.900 -0.062 0.000 0.975 481 G CA 0.331 45.407 45.100 -0.040 0.000 0.642 481 G HN 0.906 nan 8.290 nan 0.000 0.536 482 V N 0.548 120.394 119.914 -0.114 0.000 2.370 482 V HA 0.602 4.722 4.120 -0.001 0.000 0.283 482 V C 0.179 176.215 176.094 -0.096 0.000 1.023 482 V CA -0.164 62.065 62.300 -0.117 0.000 0.857 482 V CB 1.707 33.429 31.823 -0.168 0.000 0.985 482 V HN 0.403 nan 8.190 nan 0.000 0.443 483 E N 3.667 123.830 120.200 -0.062 0.000 2.346 483 E HA 0.329 4.678 4.350 -0.001 0.000 0.239 483 E C -1.355 175.169 176.600 -0.126 0.000 0.943 483 E CA -0.433 55.933 56.400 -0.057 0.000 0.751 483 E CB 0.778 30.450 29.700 -0.047 0.000 1.241 483 E HN 0.668 nan 8.360 nan 0.000 0.423 484 D N 3.826 124.160 120.400 -0.110 0.000 2.454 484 D HA 0.181 4.821 4.640 -0.001 0.000 0.247 484 D C -0.144 176.091 176.300 -0.108 0.000 1.129 484 D CA -0.467 53.481 54.000 -0.087 0.000 0.877 484 D CB 1.196 41.999 40.800 0.006 0.000 1.082 484 D HN 0.340 nan 8.370 nan 0.000 0.537 485 K N 2.115 122.362 120.400 -0.254 0.000 2.476 485 K HA 0.172 4.491 4.320 -0.001 0.000 0.196 485 K C 0.520 177.257 176.600 0.229 0.000 1.025 485 K CA -0.129 56.003 56.287 -0.259 0.000 1.138 485 K CB 0.507 32.728 32.500 -0.465 0.000 0.860 485 K HN 0.096 nan 8.250 nan 0.000 0.515 486 R N 1.446 122.060 120.500 0.190 0.000 2.370 486 R HA 0.168 4.507 4.340 -0.001 0.000 0.309 486 R C -0.101 176.262 176.300 0.104 0.000 1.059 486 R CA -0.060 56.123 56.100 0.138 0.000 0.981 486 R CB 0.425 30.772 30.300 0.078 0.000 0.972 486 R HN 0.079 nan 8.270 nan 0.000 0.437 487 I N 4.663 125.209 120.570 -0.040 0.000 2.452 487 I HA -0.059 4.110 4.170 -0.001 0.000 0.287 487 I C 1.376 177.414 176.117 -0.131 0.000 1.079 487 I CA 0.529 61.657 61.300 -0.286 0.000 1.387 487 I CB 0.847 38.694 38.000 -0.255 0.000 1.404 487 I HN 0.610 nan 8.210 nan 0.000 0.522 488 M N 5.007 124.522 119.600 -0.141 0.000 2.382 488 M HA 0.295 4.775 4.480 -0.001 0.000 0.247 488 M C 0.679 176.967 176.300 -0.020 0.000 1.104 488 M CA -0.002 55.280 55.300 -0.030 0.000 1.030 488 M CB 0.547 33.158 32.600 0.018 0.000 1.424 488 M HN 0.731 nan 8.290 nan 0.000 0.486 489 G N 0.963 109.727 108.800 -0.061 0.000 2.519 489 G HA2 0.585 4.544 3.960 -0.001 0.000 0.292 489 G HA3 0.585 4.544 3.960 -0.001 0.000 0.292 489 G C -1.667 173.203 174.900 -0.049 0.000 1.507 489 G CA -0.813 44.270 45.100 -0.028 0.000 0.806 489 G HN 0.057 nan 8.290 nan 0.000 0.523 490 M N 1.317 120.903 119.600 -0.024 0.000 2.271 490 M HA 0.401 4.881 4.480 -0.001 0.000 0.285 490 M C -1.314 174.983 176.300 -0.005 0.000 1.059 490 M CA -0.861 54.423 55.300 -0.027 0.000 0.940 490 M CB 2.739 35.314 32.600 -0.042 0.000 1.636 490 M HN 0.322 nan 8.290 nan 0.000 0.460 491 Q N 3.486 123.300 119.800 0.024 0.000 2.357 491 Q HA 0.505 4.844 4.340 -0.001 0.000 0.266 491 Q C -1.240 174.787 176.000 0.045 0.000 1.021 491 Q CA -0.415 55.413 55.803 0.043 0.000 0.784 491 Q CB 2.941 31.711 28.738 0.054 0.000 1.243 491 Q HN 0.779 nan 8.270 nan 0.000 0.465 492 L N 2.902 124.111 121.223 -0.023 0.000 2.290 492 L HA 0.254 4.594 4.340 -0.001 0.000 0.284 492 L C -0.580 176.288 176.870 -0.003 0.000 1.078 492 L CA -0.012 54.776 54.840 -0.086 0.000 0.815 492 L CB 0.617 42.606 42.059 -0.117 0.000 1.162 492 L HN 0.439 nan 8.230 nan 0.000 0.435 493 D N 3.646 124.051 120.400 0.009 0.000 2.420 493 D HA 0.263 4.902 4.640 -0.001 0.000 0.255 493 D C 0.937 177.239 176.300 0.003 0.000 1.185 493 D CA -0.409 53.622 54.000 0.053 0.000 0.904 493 D CB 0.939 41.843 40.800 0.174 0.000 1.102 493 D HN 0.435 nan 8.370 nan 0.000 0.534 494 R N 2.178 122.682 120.500 0.007 0.000 2.096 494 R HA -0.182 4.157 4.340 -0.001 0.000 0.240 494 R C 1.888 178.183 176.300 -0.008 0.000 1.139 494 R CA 1.667 57.770 56.100 0.006 0.000 0.952 494 R CB -0.214 30.110 30.300 0.040 0.000 0.854 494 R HN 0.480 nan 8.270 nan 0.000 0.436 495 A N 0.786 123.611 122.820 0.009 0.000 1.978 495 A HA -0.158 4.161 4.320 -0.001 0.000 0.220 495 A C 2.031 179.611 177.584 -0.008 0.000 1.170 495 A CA 1.924 53.964 52.037 0.006 0.000 0.636 495 A CB -0.309 18.700 19.000 0.015 0.000 0.810 495 A HN 0.463 nan 8.150 nan 0.000 0.448 496 S N -2.093 113.605 115.700 -0.002 0.000 2.557 496 S HA 0.407 4.876 4.470 -0.001 0.000 0.223 496 S C 1.214 175.756 174.600 -0.098 0.000 0.969 496 S CA 0.927 59.120 58.200 -0.012 0.000 0.927 496 S CB -0.342 62.905 63.200 0.079 0.000 0.806 496 S HN 1.896 nan 8.310 nan 0.000 0.489 497 G N 0.642 109.361 108.800 -0.134 0.000 2.249 497 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.273 497 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.273 497 G C -0.020 174.688 174.900 -0.320 0.000 1.036 497 G CA 0.362 45.319 45.100 -0.239 0.000 0.824 497 G HN 0.773 nan 8.290 nan 0.000 0.504 498 S N -1.422 114.090 115.700 -0.314 0.000 2.595 498 S HA 0.715 5.184 4.470 -0.001 0.000 0.281 498 S C -0.814 173.473 174.600 -0.521 0.000 1.117 498 S CA -0.763 57.138 58.200 -0.499 0.000 0.873 498 S CB 2.291 65.075 63.200 -0.693 0.000 1.108 498 S HN 1.046 nan 8.310 nan 0.000 0.477 499 L N 2.644 123.493 121.223 -0.624 0.000 2.294 499 L HA 0.557 4.896 4.340 -0.001 0.000 0.283 499 L C -1.841 174.740 176.870 -0.482 0.000 1.015 499 L CA -0.284 54.243 54.840 -0.521 0.000 0.831 499 L CB 0.086 41.753 42.059 -0.654 0.000 1.217 499 L HN 0.641 nan 8.230 nan 0.000 0.420 500 Y N 4.369 124.565 120.300 -0.174 0.000 2.365 500 Y HA 0.499 5.049 4.550 -0.001 0.000 0.340 500 Y C 0.079 175.919 175.900 -0.100 0.000 1.016 500 Y CA -0.446 57.585 58.100 -0.116 0.000 1.196 500 Y CB 1.231 39.633 38.460 -0.097 0.000 1.167 500 Y HN 0.290 nan 8.280 nan 0.000 0.509 501 V N 3.823 123.760 119.914 0.038 0.000 2.378 501 V HA 0.638 4.757 4.120 -0.001 0.000 0.288 501 V C -0.068 175.985 176.094 -0.067 0.000 1.016 501 V CA -1.070 61.198 62.300 -0.054 0.000 0.840 501 V CB 1.147 32.935 31.823 -0.059 0.000 0.994 501 V HN 0.873 nan 8.190 nan 0.000 0.431 502 A N 5.408 128.146 122.820 -0.137 0.000 2.301 502 A HA 0.883 5.202 4.320 -0.001 0.000 0.298 502 A C -0.840 176.591 177.584 -0.255 0.000 1.185 502 A CA -0.132 51.870 52.037 -0.059 0.000 0.830 502 A CB 0.297 19.303 19.000 0.010 0.000 1.112 502 A HN 0.613 nan 8.150 nan 0.000 0.508 503 F N 0.567 120.599 119.950 0.137 0.000 2.613 503 F HA 0.449 4.975 4.527 -0.001 0.000 0.342 503 F C 1.841 177.719 175.800 0.130 0.000 1.066 503 F CA 0.057 58.144 58.000 0.145 0.000 1.002 503 F CB 1.645 40.769 39.000 0.206 0.000 1.319 503 F HN 0.555 nan 8.300 nan 0.000 0.495 504 S N -0.341 115.552 115.700 0.322 0.000 2.383 504 S HA -0.183 4.286 4.470 -0.001 0.000 0.229 504 S C 1.701 176.409 174.600 0.180 0.000 1.030 504 S CA 2.320 60.641 58.200 0.201 0.000 1.002 504 S CB -0.545 62.738 63.200 0.139 0.000 0.829 504 S HN 0.830 nan 8.310 nan 0.000 0.467 505 T N -2.181 112.478 114.554 0.175 0.000 3.023 505 T HA 0.378 4.727 4.350 -0.001 0.000 0.253 505 T C 0.526 175.345 174.700 0.198 0.000 1.038 505 T CA 0.141 62.295 62.100 0.090 0.000 0.962 505 T CB -0.625 68.116 68.868 -0.211 0.000 1.018 505 T HN 0.665 nan 8.240 nan 0.000 0.521 506 c N -0.249 118.502 118.600 0.251 0.000 3.285 506 c HA 0.851 5.420 4.570 -0.001 0.000 0.325 506 c C -1.245 173.056 174.090 0.351 0.000 1.304 506 c CA -1.094 55.377 56.329 0.236 0.000 1.319 506 c CB 1.366 43.950 42.510 0.122 0.000 1.640 506 c HN 0.154 nan 8.230 nan 0.000 0.477 507 V N 2.605 122.728 119.914 0.349 0.000 2.487 507 V HA 0.559 4.679 4.120 -0.001 0.000 0.298 507 V C -0.114 176.137 176.094 0.262 0.000 1.028 507 V CA -0.312 62.172 62.300 0.307 0.000 0.860 507 V CB 1.534 33.499 31.823 0.238 0.000 0.991 507 V HN 0.813 nan 8.190 nan 0.000 0.427 508 I N 3.911 124.626 120.570 0.241 0.000 2.412 508 I HA 0.471 4.640 4.170 -0.001 0.000 0.296 508 I C 0.024 176.174 176.117 0.055 0.000 0.987 508 I CA -0.738 60.665 61.300 0.172 0.000 1.180 508 I CB 1.853 39.993 38.000 0.233 0.000 1.340 508 I HN 0.565 nan 8.210 nan 0.000 0.455 509 K N 6.097 126.478 120.400 -0.032 0.000 2.268 509 K HA 0.489 4.808 4.320 -0.001 0.000 0.276 509 K C -1.361 174.991 176.600 -0.414 0.000 1.080 509 K CA -0.366 55.734 56.287 -0.312 0.000 0.910 509 K CB 0.944 33.310 32.500 -0.225 0.000 1.163 509 K HN 0.442 nan 8.250 nan 0.000 0.465 510 V N 6.797 126.389 119.914 -0.536 0.000 2.417 510 V HA 0.329 4.448 4.120 -0.001 0.000 0.291 510 V C -2.249 173.461 176.094 -0.640 0.000 1.024 510 V CA -2.399 59.506 62.300 -0.658 0.000 0.861 510 V CB 1.310 32.903 31.823 -0.384 0.000 0.985 510 V HN 0.797 nan 8.190 nan 0.000 0.436 511 P HA 0.219 nan 4.420 nan 0.000 0.271 511 P C 1.008 178.066 177.300 -0.404 0.000 1.216 511 P CA -0.082 62.734 63.100 -0.474 0.000 0.776 511 P CB 0.753 32.231 31.700 -0.371 0.000 0.881 512 L N 1.071 122.020 121.223 -0.456 0.000 2.079 512 L HA -0.034 4.306 4.340 -0.001 0.000 0.210 512 L C 1.399 178.031 176.870 -0.398 0.000 1.081 512 L CA 1.616 56.161 54.840 -0.491 0.000 0.752 512 L CB -0.721 40.875 42.059 -0.771 0.000 0.896 512 L HN 0.515 nan 8.230 nan 0.000 0.433 513 G N -1.401 107.155 108.800 -0.405 0.000 2.537 513 G HA2 0.508 4.467 3.960 -0.001 0.000 0.308 513 G HA3 0.508 4.467 3.960 -0.001 0.000 0.308 513 G C -0.599 174.272 174.900 -0.049 0.000 1.237 513 G CA -0.564 44.450 45.100 -0.143 0.000 0.968 513 G HN -0.067 nan 8.290 nan 0.000 0.481 514 R N 0.559 121.070 120.500 0.018 0.000 3.130 514 R HA 0.324 4.664 4.340 -0.001 0.000 0.348 514 R C 1.098 177.335 176.300 -0.106 0.000 1.241 514 R CA -0.282 55.811 56.100 -0.013 0.000 1.141 514 R CB -0.817 29.457 30.300 -0.043 0.000 1.453 514 R HN 0.545 nan 8.270 nan 0.000 0.590 515 c N -0.137 118.465 118.600 0.004 0.000 2.548 515 c HA -0.070 4.499 4.570 -0.001 0.000 0.284 515 c C 1.888 175.975 174.090 -0.004 0.000 1.252 515 c CA 0.626 56.991 56.329 0.060 0.000 1.725 515 c CB -0.320 42.281 42.510 0.150 0.000 2.098 515 c HN 0.560 nan 8.230 nan 0.000 0.471 516 E N 0.611 120.830 120.200 0.032 0.000 2.396 516 E HA -0.200 4.149 4.350 -0.001 0.000 0.200 516 E C 1.994 178.596 176.600 0.004 0.000 1.023 516 E CA 0.620 57.041 56.400 0.035 0.000 0.857 516 E CB -0.444 29.287 29.700 0.052 0.000 0.775 516 E HN 0.517 nan 8.360 nan 0.000 0.525 517 R N 0.469 120.911 120.500 -0.097 0.000 2.127 517 R HA -0.148 4.191 4.340 -0.001 0.000 0.238 517 R C 1.278 177.497 176.300 -0.135 0.000 1.134 517 R CA 1.466 57.484 56.100 -0.137 0.000 0.975 517 R CB -0.263 29.858 30.300 -0.299 0.000 0.865 517 R HN 0.330 nan 8.270 nan 0.000 0.447 518 H N -0.352 118.773 119.070 0.091 0.000 2.547 518 H HA 0.212 4.767 4.556 -0.001 0.000 0.266 518 H C 1.463 176.876 175.328 0.141 0.000 0.988 518 H CA 0.632 56.743 56.048 0.104 0.000 1.147 518 H CB -0.339 29.498 29.762 0.125 0.000 1.365 518 H HN 0.464 nan 8.280 nan 0.000 0.589 519 G N 2.111 111.025 108.800 0.190 0.000 2.690 519 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.334 519 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.334 519 G C 0.914 175.959 174.900 0.240 0.000 1.250 519 G CA 0.957 46.154 45.100 0.162 0.000 0.994 519 G HN 0.461 nan 8.290 nan 0.000 0.549 520 K N -0.497 120.059 120.400 0.260 0.000 2.399 520 K HA 0.348 4.667 4.320 -0.001 0.000 0.204 520 K C 0.410 177.273 176.600 0.440 0.000 1.023 520 K CA 0.108 56.638 56.287 0.404 0.000 1.127 520 K CB 0.657 33.313 32.500 0.259 0.000 0.856 520 K HN 0.408 nan 8.250 nan 0.000 0.514 521 c N 2.579 121.359 118.600 0.300 0.000 2.252 521 c HA 0.187 4.756 4.570 -0.001 0.000 0.342 521 c C 1.768 175.820 174.090 -0.064 0.000 1.110 521 c CA -0.498 55.884 56.329 0.089 0.000 1.581 521 c CB -0.757 41.797 42.510 0.074 0.000 2.087 521 c HN 0.516 nan 8.230 nan 0.000 0.500 522 K N 3.684 123.770 120.400 -0.523 0.000 2.097 522 K HA -0.163 4.156 4.320 -0.001 0.000 0.206 522 K C 2.148 178.496 176.600 -0.421 0.000 1.049 522 K CA 1.551 57.283 56.287 -0.925 0.000 0.933 522 K CB -0.050 31.485 32.500 -1.608 0.000 0.717 522 K HN 0.820 nan 8.250 nan 0.000 0.442 523 K N 0.011 120.234 120.400 -0.296 0.000 2.009 523 K HA -0.150 4.169 4.320 -0.001 0.000 0.210 523 K C 1.854 178.349 176.600 -0.175 0.000 1.049 523 K CA 2.191 58.360 56.287 -0.197 0.000 0.929 523 K CB -0.223 32.192 32.500 -0.141 0.000 0.714 523 K HN 0.054 nan 8.250 nan 0.000 0.440 524 T N 0.607 115.060 114.554 -0.168 0.000 2.708 524 T HA -0.204 4.145 4.350 -0.001 0.000 0.266 524 T C 1.980 176.411 174.700 -0.447 0.000 1.037 524 T CA 1.352 63.309 62.100 -0.238 0.000 1.146 524 T CB -0.585 68.189 68.868 -0.156 0.000 0.865 524 T HN 0.491 nan 8.240 nan 0.000 0.435 525 c N 1.561 119.946 118.600 -0.358 0.000 2.393 525 c HA -0.090 4.479 4.570 -0.001 0.000 0.276 525 c C 2.525 176.542 174.090 -0.121 0.000 1.215 525 c CA 0.449 56.635 56.329 -0.240 0.000 1.743 525 c CB -1.420 41.207 42.510 0.196 0.000 2.044 525 c HN 0.464 nan 8.230 nan 0.000 0.464 526 I N 1.505 122.018 120.570 -0.094 0.000 2.353 526 I HA -0.063 4.106 4.170 -0.001 0.000 0.248 526 I C 2.838 178.914 176.117 -0.069 0.000 1.119 526 I CA 1.800 63.069 61.300 -0.052 0.000 1.417 526 I CB -1.793 36.163 38.000 -0.073 0.000 1.078 526 I HN 0.442 nan 8.210 nan 0.000 0.421 527 A N 0.979 123.733 122.820 -0.110 0.000 2.119 527 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 527 A C 2.491 180.024 177.584 -0.085 0.000 1.153 527 A CA 1.503 53.485 52.037 -0.091 0.000 0.692 527 A CB -0.597 18.344 19.000 -0.098 0.000 0.799 527 A HN 0.543 nan 8.150 nan 0.000 0.458 528 S N -0.040 115.590 115.700 -0.116 0.000 2.400 528 S HA -0.242 4.227 4.470 -0.001 0.000 0.232 528 S C 1.149 175.736 174.600 -0.023 0.000 1.025 528 S CA 1.107 59.269 58.200 -0.065 0.000 0.993 528 S CB -0.521 62.658 63.200 -0.035 0.000 0.808 528 S HN 0.624 nan 8.310 nan 0.000 0.478 529 R N 0.928 121.413 120.500 -0.025 0.000 3.641 529 R HA -0.149 4.191 4.340 -0.001 0.000 0.286 529 R C -1.016 175.259 176.300 -0.042 0.000 1.153 529 R CA 0.875 56.959 56.100 -0.027 0.000 0.775 529 R CB -2.461 27.824 30.300 -0.025 0.000 1.215 529 R HN 0.621 nan 8.270 nan 0.000 0.474 530 D N -0.135 120.257 120.400 -0.014 0.000 2.329 530 D HA 0.234 4.873 4.640 -0.001 0.000 0.232 530 D C -1.398 174.859 176.300 -0.072 0.000 1.088 530 D CA -2.725 51.267 54.000 -0.014 0.000 0.835 530 D CB 1.416 42.275 40.800 0.097 0.000 1.078 530 D HN -0.209 nan 8.370 nan 0.000 0.495 531 P HA -0.209 nan 4.420 nan 0.000 0.219 531 P C 0.648 177.804 177.300 -0.240 0.000 1.153 531 P CA 1.384 64.261 63.100 -0.372 0.000 0.865 531 P CB -0.021 31.341 31.700 -0.563 0.000 0.788 532 Y N -2.075 118.214 120.300 -0.019 0.000 2.457 532 Y HA -0.017 4.533 4.550 -0.002 0.000 0.292 532 Y C 1.522 177.432 175.900 0.016 0.000 1.125 532 Y CA -0.121 57.986 58.100 0.011 0.000 1.254 532 Y CB -0.792 37.692 38.460 0.041 0.000 1.012 532 Y HN -0.038 nan 8.280 nan 0.000 0.555 533 c N -0.216 118.479 118.600 0.159 0.000 2.397 533 c HA 0.903 5.472 4.570 -0.001 0.000 0.343 533 c C 0.877 175.026 174.090 0.099 0.000 1.188 533 c CA -0.550 55.869 56.329 0.150 0.000 1.992 533 c CB 0.873 43.513 42.510 0.215 0.000 2.358 533 c HN 0.518 nan 8.230 nan 0.000 0.518 534 G N 0.193 109.070 108.800 0.130 0.000 2.601 534 G HA2 0.479 4.438 3.960 -0.001 0.000 0.291 534 G HA3 0.479 4.438 3.960 -0.001 0.000 0.291 534 G C -1.940 173.118 174.900 0.263 0.000 1.456 534 G CA -0.360 44.854 45.100 0.189 0.000 0.804 534 G HN 0.836 nan 8.290 nan 0.000 0.499 535 W N 2.586 123.960 121.300 0.122 0.000 2.332 535 W HA 0.541 5.200 4.660 -0.001 0.000 0.306 535 W C -1.065 175.522 176.519 0.114 0.000 1.149 535 W CA -0.591 56.812 57.345 0.097 0.000 1.271 535 W CB 1.369 30.872 29.460 0.072 0.000 1.243 535 W HN 0.271 nan 8.180 nan 0.000 0.459 536 V N 8.538 128.214 119.914 -0.397 0.000 2.406 536 V HA 0.158 4.277 4.120 -0.001 0.000 0.272 536 V C 1.398 177.212 176.094 -0.466 0.000 1.043 536 V CA -0.315 61.812 62.300 -0.288 0.000 0.915 536 V CB 1.277 32.973 31.823 -0.212 0.000 0.988 536 V HN 0.605 nan 8.190 nan 0.000 0.466 537 R N 2.396 122.791 120.500 -0.176 0.000 2.323 537 R HA 0.089 4.428 4.340 -0.001 0.000 0.198 537 R C 0.390 176.644 176.300 -0.076 0.000 0.988 537 R CA 0.433 56.488 56.100 -0.075 0.000 1.041 537 R CB 0.229 30.571 30.300 0.071 0.000 0.926 537 R HN 0.588 nan 8.270 nan 0.000 0.476 538 E N 0.434 120.565 120.200 -0.115 0.000 2.431 538 E HA 0.106 4.455 4.350 -0.001 0.000 0.200 538 E C 0.767 177.305 176.600 -0.103 0.000 0.995 538 E CA 0.461 56.813 56.400 -0.079 0.000 0.915 538 E CB 0.887 30.552 29.700 -0.058 0.000 0.930 538 E HN 0.210 nan 8.360 nan 0.000 0.496 539 S N -1.055 114.538 115.700 -0.178 0.000 2.526 539 S HA 0.265 4.734 4.470 -0.001 0.000 0.220 539 S C 1.185 175.652 174.600 -0.221 0.000 1.017 539 S CA 0.121 58.216 58.200 -0.175 0.000 0.930 539 S CB 1.122 64.208 63.200 -0.190 0.000 0.856 539 S HN 0.306 nan 8.310 nan 0.000 0.497 540 G N 2.768 111.371 108.800 -0.329 0.000 2.338 540 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.296 540 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.296 540 G C 0.003 174.483 174.900 -0.701 0.000 1.040 540 G CA 0.482 45.374 45.100 -0.346 0.000 1.004 540 G HN 0.985 nan 8.290 nan 0.000 0.509 541 S N -2.257 112.705 115.700 -1.230 0.000 2.588 541 S HA 0.620 5.089 4.470 -0.001 0.000 0.269 541 S C -0.317 173.859 174.600 -0.706 0.000 1.157 541 S CA -0.446 57.260 58.200 -0.823 0.000 0.824 541 S CB 1.900 64.925 63.200 -0.292 0.000 1.126 541 S HN 1.321 nan 8.310 nan 0.000 0.464 542 c N 1.912 120.452 118.600 -0.100 0.000 2.415 542 c HA 0.882 5.451 4.570 -0.001 0.000 0.369 542 c C 0.541 174.657 174.090 0.044 0.000 1.279 542 c CA 0.688 57.099 56.329 0.136 0.000 1.886 542 c CB -0.849 41.905 42.510 0.406 0.000 2.468 542 c HN 1.186 nan 8.230 nan 0.000 0.553 543 A N 4.807 127.634 122.820 0.013 0.000 2.569 543 A HA 0.695 5.014 4.320 -0.001 0.000 0.290 543 A C -0.603 176.974 177.584 -0.012 0.000 1.136 543 A CA -0.524 51.489 52.037 -0.039 0.000 0.710 543 A CB 0.830 19.736 19.000 -0.156 0.000 1.303 543 A HN 1.037 nan 8.150 nan 0.000 0.413 544 H N 0.471 119.544 119.070 0.005 0.000 2.652 544 H HA 0.553 5.109 4.556 -0.001 0.000 0.349 544 H C -1.483 173.825 175.328 -0.033 0.000 1.099 544 H CA -0.072 55.981 56.048 0.008 0.000 1.417 544 H CB 0.448 30.209 29.762 -0.001 0.000 1.457 544 H HN 0.281 nan 8.280 nan 0.000 0.568 545 L N 3.283 124.521 121.223 0.025 0.000 2.309 545 L HA 0.249 4.588 4.340 -0.001 0.000 0.282 545 L C 0.421 177.282 176.870 -0.015 0.000 1.036 545 L CA -0.342 54.415 54.840 -0.139 0.000 0.806 545 L CB 1.781 43.605 42.059 -0.391 0.000 1.220 545 L HN 0.857 nan 8.230 nan 0.000 0.429 546 S N 2.050 117.721 115.700 -0.049 0.000 2.536 546 S HA 0.630 5.100 4.470 -0.001 0.000 0.298 546 S C -2.056 172.507 174.600 -0.062 0.000 1.083 546 S CA -1.283 56.919 58.200 0.003 0.000 0.995 546 S CB 1.960 65.199 63.200 0.065 0.000 1.058 546 S HN 0.496 nan 8.310 nan 0.000 0.488 547 P HA -0.007 nan 4.420 nan 0.000 0.229 547 P C 0.900 178.185 177.300 -0.024 0.000 1.150 547 P CA 0.679 63.745 63.100 -0.058 0.000 0.765 547 P CB -0.028 31.662 31.700 -0.018 0.000 0.783 548 L N -1.491 119.727 121.223 -0.009 0.000 2.554 548 L HA 0.135 4.474 4.340 -0.001 0.000 0.225 548 L C 1.302 178.174 176.870 0.002 0.000 1.104 548 L CA 0.035 54.877 54.840 0.004 0.000 0.866 548 L CB -0.182 41.884 42.059 0.012 0.000 1.047 548 L HN -0.108 nan 8.230 nan 0.000 0.468 549 S N 0.475 116.169 115.700 -0.009 0.000 2.488 549 S HA 0.116 4.585 4.470 -0.001 0.000 0.278 549 S C 1.183 175.803 174.600 0.032 0.000 1.259 549 S CA -0.305 57.895 58.200 0.000 0.000 1.061 549 S CB 0.458 63.645 63.200 -0.021 0.000 0.910 549 S HN 0.245 nan 8.310 nan 0.000 0.491 550 R N 2.923 123.441 120.500 0.030 0.000 2.297 550 R HA 0.170 4.509 4.340 -0.001 0.000 0.197 550 R C -0.117 176.211 176.300 0.046 0.000 0.943 550 R CA 0.031 56.154 56.100 0.038 0.000 1.038 550 R CB -0.079 30.235 30.300 0.024 0.000 0.957 550 R HN 0.441 nan 8.270 nan 0.000 0.484 551 L N 0.362 121.616 121.223 0.053 0.000 2.464 551 L HA 0.104 4.443 4.340 -0.001 0.000 0.264 551 L C 0.557 177.486 176.870 0.098 0.000 1.199 551 L CA 0.602 55.474 54.840 0.053 0.000 0.818 551 L CB 0.702 42.779 42.059 0.029 0.000 1.102 551 L HN -0.135 nan 8.230 nan 0.000 0.473 552 T N 2.739 117.319 114.554 0.044 0.000 2.771 552 T HA 0.523 4.872 4.350 -0.001 0.000 0.291 552 T C -0.340 174.387 174.700 0.045 0.000 0.954 552 T CA -0.162 61.925 62.100 -0.021 0.000 1.045 552 T CB -0.066 68.775 68.868 -0.046 0.000 0.917 552 T HN 0.343 nan 8.240 nan 0.000 0.484 553 F N 0.441 120.411 119.950 0.032 0.000 2.613 553 F HA 0.852 5.378 4.527 -0.002 0.000 0.342 553 F C -0.161 175.703 175.800 0.107 0.000 1.066 553 F CA -1.512 56.519 58.000 0.051 0.000 1.002 553 F CB 1.373 40.392 39.000 0.032 0.000 1.319 553 F HN 0.314 nan 8.300 nan 0.000 0.495 554 E N 0.777 121.224 120.200 0.411 0.000 2.265 554 E HA 0.314 4.663 4.350 -0.001 0.000 0.262 554 E C -1.696 175.125 176.600 0.368 0.000 0.889 554 E CA -0.879 55.709 56.400 0.314 0.000 0.789 554 E CB 2.138 31.994 29.700 0.260 0.000 1.221 554 E HN 0.691 nan 8.360 nan 0.000 0.414 555 Q N 1.671 121.676 119.800 0.341 0.000 2.289 555 Q HA 0.501 4.840 4.340 -0.001 0.000 0.270 555 Q C -1.554 174.542 176.000 0.161 0.000 1.038 555 Q CA -1.024 54.921 55.803 0.236 0.000 0.812 555 Q CB 2.197 31.072 28.738 0.229 0.000 1.300 555 Q HN 0.209 nan 8.270 nan 0.000 0.427 556 D N 3.414 123.868 120.400 0.091 0.000 2.464 556 D HA 0.353 4.992 4.640 -0.001 0.000 0.243 556 D C -0.208 176.109 176.300 0.029 0.000 1.104 556 D CA -0.495 53.538 54.000 0.056 0.000 0.883 556 D CB 0.724 41.540 40.800 0.027 0.000 1.050 556 D HN 0.742 nan 8.370 nan 0.000 0.524 557 I N 1.844 122.431 120.570 0.029 0.000 2.731 557 I HA -0.001 4.168 4.170 -0.001 0.000 0.260 557 I C 1.742 177.856 176.117 -0.005 0.000 1.138 557 I CA 0.229 61.519 61.300 -0.017 0.000 1.461 557 I CB 0.207 38.155 38.000 -0.088 0.000 1.128 557 I HN 0.323 nan 8.210 nan 0.000 0.438 558 E N 0.800 121.012 120.200 0.020 0.000 2.333 558 E HA -0.087 4.262 4.350 -0.001 0.000 0.198 558 E C 0.924 177.526 176.600 0.004 0.000 1.007 558 E CA 0.578 56.988 56.400 0.016 0.000 0.845 558 E CB 0.251 29.965 29.700 0.023 0.000 0.766 558 E HN 0.279 nan 8.360 nan 0.000 0.507 559 R N -2.090 118.411 120.500 0.001 0.000 2.733 559 R HA 0.359 4.698 4.340 -0.001 0.000 0.272 559 R C -0.739 175.555 176.300 -0.011 0.000 1.029 559 R CA -0.304 55.792 56.100 -0.006 0.000 0.888 559 R CB 1.301 31.596 30.300 -0.008 0.000 1.251 559 R HN 0.021 nan 8.270 nan 0.000 0.464 560 G N 1.424 110.213 108.800 -0.018 0.000 3.936 560 G HA2 0.026 3.985 3.960 -0.001 0.000 0.296 560 G HA3 0.026 3.985 3.960 -0.001 0.000 0.296 560 G C -0.569 174.310 174.900 -0.036 0.000 1.121 560 G CA -0.409 44.674 45.100 -0.028 0.000 0.899 560 G HN 0.626 nan 8.290 nan 0.000 0.542 561 N N 0.347 119.029 118.700 -0.030 0.000 2.386 561 N HA -0.041 4.698 4.740 -0.001 0.000 0.273 561 N C 0.726 176.207 175.510 -0.049 0.000 1.331 561 N CA 0.754 53.784 53.050 -0.035 0.000 0.891 561 N CB 1.321 39.791 38.487 -0.027 0.000 1.139 561 N HN -0.003 nan 8.380 nan 0.000 0.487 562 T N 1.124 115.646 114.554 -0.055 0.000 2.953 562 T HA -0.074 4.275 4.350 -0.001 0.000 0.247 562 T C -0.049 174.611 174.700 -0.067 0.000 1.029 562 T CA 0.994 63.052 62.100 -0.071 0.000 1.144 562 T CB -0.639 68.186 68.868 -0.072 0.000 0.870 562 T HN 0.859 nan 8.240 nan 0.000 0.446 567 D N -2.171 118.201 120.400 -0.047 0.000 2.259 567 D HA 0.196 4.836 4.640 -0.001 0.000 0.301 567 D C 1.027 177.309 176.300 -0.029 0.000 1.149 567 D CA 0.977 54.954 54.000 -0.038 0.000 1.012 567 D CB -0.447 40.338 40.800 -0.025 0.000 1.797 567 D HN 1.286 nan 8.370 nan 0.000 0.513 568 c N 0.000 118.590 118.600 -0.016 0.000 2.653 568 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 568 c CA 0.000 56.330 56.329 0.001 0.000 1.963 568 c CB 0.000 42.512 42.510 0.003 0.000 2.134 568 c HN 0.000 nan 8.230 nan 0.000 0.568