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 2bxf_1_A DATA FIRST_RESID 5 DATA SEQUENCE SEVAHRFKDL GEENFKALVL IAFAQYLQQC PFEDHVKLVN EVTEFAKTcV DATA SEQUENCE ADESAENcDK SLHTLFGDKL cTVATLRETY GEMADccAKQ EPERNEcFLQ DATA SEQUENCE HKDDNPNLPR LVRPEVDVMc TAFHDNEETF LKKYLYEIAR RHPYFYAPEL DATA SEQUENCE LFFAKRYKAA FTEccQAADK AAcLLPKLDE LRDEGKASSA KQRLKcASLQ DATA SEQUENCE KFGERAFKAW AVARLSQRFP KAEFAEVSKL VTDLTKVHTE ccHGDLLEcA DATA SEQUENCE DDRADLAKYI cENQDSISSK LKEccEKPLL EKSHcIAEVE NDEMPADLPS DATA SEQUENCE LAADFVESKD VcKNYAEAKD VFLGMFLYEY ARRHPDYSVV LLLRLAKTYE DATA SEQUENCE TTLEKccAAA DPHEcYAKVF DEFKPLVEEP QNLIKQNcEL FEQLGEYKFQ DATA SEQUENCE NALLVRYTKK VPQVSTPTLV EVSRNLGKVG SKccKHPEAK RMPcAEDYLS DATA SEQUENCE VVLNQLcVLH EKTPVSDRVT KccTESLVNR RPcFSALEVD ETYVPKEFNA DATA SEQUENCE ETFTFHADIc TLSEKERQIK KQTALVELVK HKPKATKEQL KAVMDDFAAF DATA SEQUENCE VEKccKADDK ETcFAEEGKK LVAASQAA 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.651 174.600 0.084 0.000 1.055 5 S CA 0.000 58.227 58.200 0.046 0.000 1.107 5 S CB 0.000 63.215 63.200 0.025 0.000 0.593 6 E N 2.589 122.843 120.200 0.091 0.000 2.162 6 E HA 0.185 4.439 4.350 -0.160 0.000 0.193 6 E C 1.735 178.433 176.600 0.163 0.000 0.953 6 E CA 1.458 57.942 56.400 0.140 0.000 0.849 6 E CB -0.193 29.565 29.700 0.098 0.000 0.810 6 E HN 0.480 nan 8.360 nan 0.000 0.470 7 V N 1.392 121.376 119.914 0.116 0.000 2.380 7 V HA -0.299 3.725 4.120 -0.160 0.000 0.251 7 V C 2.372 178.580 176.094 0.191 0.000 1.063 7 V CA 1.954 64.358 62.300 0.174 0.000 1.055 7 V CB -1.072 30.758 31.823 0.012 0.000 0.657 7 V HN 0.399 nan 8.190 nan 0.000 0.455 8 A N -0.599 122.280 122.820 0.098 0.000 1.873 8 A HA -0.276 3.948 4.320 -0.160 0.000 0.215 8 A C 2.217 179.926 177.584 0.208 0.000 1.186 8 A CA 1.987 54.069 52.037 0.076 0.000 0.616 8 A CB -0.844 18.160 19.000 0.007 0.000 0.823 8 A HN 0.663 nan 8.150 nan 0.000 0.442 9 H N 0.588 119.712 119.070 0.091 0.000 2.265 9 H HA -0.141 4.320 4.556 -0.158 0.000 0.293 9 H C 2.136 177.548 175.328 0.140 0.000 1.089 9 H CA 2.243 58.349 56.048 0.096 0.000 1.244 9 H CB -0.179 29.629 29.762 0.077 0.000 1.355 9 H HN 0.279 nan 8.280 nan 0.000 0.485 10 R N -0.474 120.171 120.500 0.243 0.000 2.120 10 R HA -0.128 4.116 4.340 -0.160 0.000 0.234 10 R C 2.520 179.000 176.300 0.300 0.000 1.123 10 R CA 0.932 57.144 56.100 0.187 0.000 0.975 10 R CB -1.451 28.974 30.300 0.210 0.000 0.866 10 R HN 0.350 nan 8.270 nan 0.000 0.446 11 F N 2.199 122.239 119.950 0.150 0.000 2.075 11 F HA -0.174 4.258 4.527 -0.158 0.000 0.297 11 F C 2.090 177.900 175.800 0.016 0.000 1.113 11 F CA 1.605 59.577 58.000 -0.047 0.000 1.218 11 F CB -0.128 38.677 39.000 -0.324 0.000 0.984 11 F HN -0.110 nan 8.300 nan 0.000 0.472 12 K N -0.023 120.602 120.400 0.374 0.000 2.032 12 K HA -0.203 4.021 4.320 -0.160 0.000 0.209 12 K C 1.792 178.495 176.600 0.170 0.000 1.048 12 K CA 1.806 58.248 56.287 0.258 0.000 0.927 12 K CB -0.433 32.179 32.500 0.186 0.000 0.712 12 K HN 0.328 nan 8.250 nan 0.000 0.441 13 D N 0.738 121.246 120.400 0.180 0.000 2.117 13 D HA -0.125 4.419 4.640 -0.160 0.000 0.198 13 D C 2.004 178.352 176.300 0.081 0.000 0.982 13 D CA 1.189 55.269 54.000 0.133 0.000 0.828 13 D CB -0.012 40.873 40.800 0.142 0.000 0.967 13 D HN 0.193 nan 8.370 nan 0.000 0.464 14 L N -0.254 121.008 121.223 0.065 0.000 2.253 14 L HA 0.225 4.469 4.340 -0.160 0.000 0.205 14 L C 1.299 178.154 176.870 -0.024 0.000 1.078 14 L CA 0.448 55.307 54.840 0.031 0.000 0.805 14 L CB -0.300 41.794 42.059 0.057 0.000 0.963 14 L HN 0.075 nan 8.230 nan 0.000 0.459 15 G N 0.480 109.207 108.800 -0.122 0.000 2.699 15 G HA2 -0.259 3.605 3.960 -0.160 0.000 0.686 15 G HA3 -0.259 3.605 3.960 -0.160 0.000 0.686 15 G C 0.210 174.857 174.900 -0.421 0.000 1.301 15 G CA 0.068 45.044 45.100 -0.207 0.000 0.816 15 G HN 0.240 nan 8.290 nan 0.000 0.595 16 E N -0.019 119.941 120.200 -0.400 0.000 2.055 16 E HA -0.229 4.025 4.350 -0.160 0.000 0.209 16 E C 2.220 178.766 176.600 -0.090 0.000 1.036 16 E CA 2.458 58.679 56.400 -0.298 0.000 0.849 16 E CB -0.111 29.586 29.700 -0.006 0.000 0.767 16 E HN 0.569 nan 8.360 nan 0.000 0.461 17 E N 0.486 120.674 120.200 -0.022 0.000 2.041 17 E HA -0.260 3.994 4.350 -0.160 0.000 0.227 17 E C 1.864 178.485 176.600 0.035 0.000 1.039 17 E CA 1.662 58.078 56.400 0.025 0.000 0.904 17 E CB -0.954 28.765 29.700 0.032 0.000 0.808 17 E HN 0.372 nan 8.360 nan 0.000 0.510 18 N N 0.391 119.106 118.700 0.025 0.000 2.192 18 N HA -0.171 4.473 4.740 -0.160 0.000 0.188 18 N C 1.717 177.242 175.510 0.025 0.000 1.013 18 N CA 0.826 53.891 53.050 0.025 0.000 0.863 18 N CB -0.568 37.931 38.487 0.021 0.000 0.990 18 N HN 0.160 nan 8.380 nan 0.000 0.430 19 F N 2.356 122.220 119.950 -0.143 0.000 2.146 19 F HA -0.183 4.250 4.527 -0.157 0.000 0.298 19 F C 2.256 178.024 175.800 -0.054 0.000 1.096 19 F CA 1.185 59.097 58.000 -0.145 0.000 1.275 19 F CB -0.198 38.572 39.000 -0.382 0.000 1.008 19 F HN -0.160 nan 8.300 nan 0.000 0.480 20 K N 0.442 120.957 120.400 0.192 0.000 2.026 20 K HA -0.021 4.203 4.320 -0.160 0.000 0.208 20 K C 2.496 179.109 176.600 0.021 0.000 1.048 20 K CA 1.018 57.387 56.287 0.137 0.000 0.929 20 K CB -1.398 31.186 32.500 0.140 0.000 0.713 20 K HN 0.508 nan 8.250 nan 0.000 0.439 21 A N 1.018 123.850 122.820 0.020 0.000 1.858 21 A HA -0.071 4.154 4.320 -0.160 0.000 0.216 21 A C 2.316 179.882 177.584 -0.029 0.000 1.190 21 A CA 1.755 53.798 52.037 0.010 0.000 0.617 21 A CB -0.709 18.305 19.000 0.024 0.000 0.827 21 A HN 0.352 nan 8.150 nan 0.000 0.443 22 L N -0.311 120.871 121.223 -0.068 0.000 2.013 22 L HA -0.225 4.019 4.340 -0.160 0.000 0.212 22 L C 2.505 179.327 176.870 -0.080 0.000 1.073 22 L CA 1.507 56.288 54.840 -0.098 0.000 0.753 22 L CB -0.624 41.350 42.059 -0.142 0.000 0.890 22 L HN 0.282 nan 8.230 nan 0.000 0.432 23 V N -0.470 119.387 119.914 -0.095 0.000 2.515 23 V HA -0.242 3.782 4.120 -0.160 0.000 0.250 23 V C 2.258 178.477 176.094 0.208 0.000 1.058 23 V CA 1.263 63.633 62.300 0.116 0.000 1.064 23 V CB -0.387 31.458 31.823 0.036 0.000 0.675 23 V HN 0.332 nan 8.190 nan 0.000 0.461 24 L N 0.124 121.379 121.223 0.054 0.000 2.056 24 L HA -0.073 4.171 4.340 -0.160 0.000 0.207 24 L C 2.160 179.061 176.870 0.052 0.000 1.078 24 L CA 1.776 56.643 54.840 0.046 0.000 0.749 24 L CB -0.530 41.553 42.059 0.040 0.000 0.901 24 L HN 0.196 nan 8.230 nan 0.000 0.433 25 I N -0.153 120.418 120.570 0.002 0.000 2.099 25 I HA -0.341 3.733 4.170 -0.160 0.000 0.239 25 I C 2.648 178.725 176.117 -0.068 0.000 1.066 25 I CA 1.388 62.651 61.300 -0.062 0.000 1.324 25 I CB -0.788 37.157 38.000 -0.093 0.000 1.037 25 I HN 0.378 nan 8.210 nan 0.000 0.401 26 A N 0.797 123.589 122.820 -0.046 0.000 1.892 26 A HA -0.259 3.965 4.320 -0.160 0.000 0.218 26 A C 2.121 179.672 177.584 -0.055 0.000 1.188 26 A CA 1.900 53.852 52.037 -0.141 0.000 0.631 26 A CB -1.116 17.795 19.000 -0.149 0.000 0.822 26 A HN 0.348 nan 8.150 nan 0.000 0.447 27 F N -0.089 119.870 119.950 0.015 0.000 2.146 27 F HA -0.048 4.382 4.527 -0.161 0.000 0.298 27 F C 2.811 178.585 175.800 -0.043 0.000 1.096 27 F CA 1.040 59.116 58.000 0.128 0.000 1.275 27 F CB -0.605 38.514 39.000 0.198 0.000 1.008 27 F HN 0.255 nan 8.300 nan 0.000 0.480 28 A N -0.611 122.134 122.820 -0.125 0.000 1.972 28 A HA -0.210 4.014 4.320 -0.160 0.000 0.219 28 A C 2.076 179.608 177.584 -0.085 0.000 1.169 28 A CA 1.503 53.412 52.037 -0.214 0.000 0.635 28 A CB -0.680 18.219 19.000 -0.168 0.000 0.810 28 A HN 0.479 nan 8.150 nan 0.000 0.446 29 Q N -2.247 117.468 119.800 -0.141 0.000 2.311 29 Q HA -0.083 4.161 4.340 -0.160 0.000 0.203 29 Q C 1.432 177.309 176.000 -0.205 0.000 0.954 29 Q CA 0.973 56.641 55.803 -0.225 0.000 0.885 29 Q CB -0.080 28.445 28.738 -0.356 0.000 0.963 29 Q HN 0.818 nan 8.270 nan 0.000 0.471 30 Y N -0.367 119.893 120.300 -0.067 0.000 2.343 30 Y HA 0.103 4.561 4.550 -0.153 0.000 0.294 30 Y C 1.352 177.260 175.900 0.013 0.000 1.122 30 Y CA 0.419 58.480 58.100 -0.065 0.000 1.173 30 Y CB 0.201 38.587 38.460 -0.124 0.000 1.077 30 Y HN -0.020 nan 8.280 nan 0.000 0.542 31 L N 0.336 121.732 121.223 0.288 0.000 2.709 31 L HA 0.404 4.648 4.340 -0.160 0.000 0.236 31 L C 0.885 177.929 176.870 0.290 0.000 1.266 31 L CA -0.246 54.754 54.840 0.267 0.000 0.987 31 L CB -0.700 41.542 42.059 0.306 0.000 1.306 31 L HN 0.195 nan 8.230 nan 0.000 0.467 32 Q N -0.971 118.921 119.800 0.152 0.000 2.297 32 Q HA -0.185 4.059 4.340 -0.160 0.000 0.208 32 Q C 2.047 178.107 176.000 0.100 0.000 0.981 32 Q CA 2.000 57.851 55.803 0.080 0.000 0.876 32 Q CB 0.098 28.837 28.738 0.001 0.000 0.921 32 Q HN 0.872 nan 8.270 nan 0.000 0.446 33 Q N -0.931 118.941 119.800 0.120 0.000 2.402 33 Q HA 0.064 4.308 4.340 -0.160 0.000 0.206 33 Q C 0.799 176.886 176.000 0.145 0.000 0.919 33 Q CA 0.104 55.969 55.803 0.104 0.000 0.923 33 Q CB 0.166 28.944 28.738 0.066 0.000 1.048 33 Q HN 0.561 nan 8.270 nan 0.000 0.515 34 C N 2.559 121.971 119.300 0.185 0.000 2.637 34 C HA 0.369 4.733 4.460 -0.160 0.000 0.418 34 C C -2.197 172.937 174.990 0.241 0.000 1.319 34 C CA -1.992 57.092 59.018 0.111 0.000 1.949 34 C CB 0.139 27.832 27.740 -0.079 0.000 2.639 34 C HN 0.304 nan 8.230 nan 0.000 0.594 35 P HA 0.085 nan 4.420 nan 0.000 0.270 35 P C 0.562 177.903 177.300 0.068 0.000 1.223 35 P CA -0.115 63.086 63.100 0.167 0.000 0.785 35 P CB 0.224 31.965 31.700 0.068 0.000 0.923 36 F N 2.899 122.632 119.950 -0.362 0.000 2.043 36 F HA -0.278 4.153 4.527 -0.159 0.000 0.297 36 F C 1.959 177.592 175.800 -0.278 0.000 1.121 36 F CA 1.940 59.511 58.000 -0.715 0.000 1.199 36 F CB -0.841 37.731 39.000 -0.713 0.000 0.968 36 F HN 0.342 nan 8.300 nan 0.000 0.478 37 E N 0.685 120.688 120.200 -0.328 0.000 2.063 37 E HA -0.321 3.933 4.350 -0.160 0.000 0.221 37 E C 1.802 178.224 176.600 -0.297 0.000 1.052 37 E CA 2.055 58.240 56.400 -0.358 0.000 0.891 37 E CB -1.504 28.101 29.700 -0.158 0.000 0.792 37 E HN 0.436 nan 8.360 nan 0.000 0.482 38 D N 0.592 120.876 120.400 -0.194 0.000 2.154 38 D HA -0.198 4.346 4.640 -0.160 0.000 0.190 38 D C 1.986 178.179 176.300 -0.178 0.000 1.003 38 D CA 1.678 55.574 54.000 -0.174 0.000 0.849 38 D CB -0.717 39.977 40.800 -0.176 0.000 0.942 38 D HN 0.331 nan 8.370 nan 0.000 0.446 39 H N 0.136 119.127 119.070 -0.130 0.000 2.289 39 H HA -0.078 4.384 4.556 -0.158 0.000 0.296 39 H C 2.487 177.658 175.328 -0.262 0.000 1.091 39 H CA 1.152 57.126 56.048 -0.122 0.000 1.274 39 H CB -0.674 29.079 29.762 -0.014 0.000 1.364 39 H HN 0.032 nan 8.280 nan 0.000 0.490 40 V N 1.002 120.766 119.914 -0.250 0.000 2.278 40 V HA -0.312 3.713 4.120 -0.160 0.000 0.251 40 V C 2.728 178.689 176.094 -0.222 0.000 1.062 40 V CA 2.463 64.567 62.300 -0.326 0.000 1.038 40 V CB -0.758 30.716 31.823 -0.582 0.000 0.646 40 V HN 0.312 nan 8.190 nan 0.000 0.447 41 K N -0.119 120.160 120.400 -0.203 0.000 1.991 41 K HA -0.165 4.059 4.320 -0.160 0.000 0.212 41 K C 2.107 178.629 176.600 -0.130 0.000 1.049 41 K CA 2.057 58.259 56.287 -0.142 0.000 0.932 41 K CB -0.881 31.547 32.500 -0.120 0.000 0.717 41 K HN 0.610 nan 8.250 nan 0.000 0.441 42 L N 0.538 121.671 121.223 -0.151 0.000 2.042 42 L HA -0.167 4.077 4.340 -0.160 0.000 0.210 42 L C 2.655 179.345 176.870 -0.301 0.000 1.076 42 L CA 1.750 56.481 54.840 -0.182 0.000 0.749 42 L CB -0.761 41.193 42.059 -0.174 0.000 0.893 42 L HN 0.135 nan 8.230 nan 0.000 0.432 43 V N 0.221 119.904 119.914 -0.384 0.000 2.255 43 V HA -0.307 3.717 4.120 -0.160 0.000 0.247 43 V C 2.337 178.365 176.094 -0.110 0.000 1.051 43 V CA 2.042 64.145 62.300 -0.328 0.000 1.018 43 V CB -0.705 30.979 31.823 -0.231 0.000 0.641 43 V HN 0.498 nan 8.190 nan 0.000 0.445 44 N N 0.049 118.700 118.700 -0.081 0.000 2.043 44 N HA -0.187 4.457 4.740 -0.160 0.000 0.193 44 N C 1.831 177.350 175.510 0.014 0.000 1.037 44 N CA 1.750 54.792 53.050 -0.014 0.000 0.851 44 N CB -0.377 38.088 38.487 -0.035 0.000 1.027 44 N HN 0.609 nan 8.380 nan 0.000 0.422 45 E N 0.595 120.787 120.200 -0.013 0.000 2.048 45 E HA -0.164 4.090 4.350 -0.160 0.000 0.202 45 E C 2.079 178.727 176.600 0.079 0.000 1.021 45 E CA 1.357 57.769 56.400 0.020 0.000 0.825 45 E CB -0.227 29.475 29.700 0.003 0.000 0.756 45 E HN 0.051 nan 8.360 nan 0.000 0.454 46 V N 1.392 121.337 119.914 0.053 0.000 2.278 46 V HA -0.319 3.706 4.120 -0.160 0.000 0.251 46 V C 2.378 178.579 176.094 0.179 0.000 1.062 46 V CA 2.385 64.738 62.300 0.088 0.000 1.038 46 V CB -0.954 30.847 31.823 -0.037 0.000 0.646 46 V HN 0.390 nan 8.190 nan 0.000 0.447 47 T N -0.991 113.686 114.554 0.205 0.000 2.746 47 T HA -0.164 4.090 4.350 -0.160 0.000 0.267 47 T C 1.854 176.649 174.700 0.159 0.000 1.039 47 T CA 1.288 63.553 62.100 0.276 0.000 1.142 47 T CB -0.249 68.781 68.868 0.271 0.000 0.866 47 T HN 0.444 nan 8.240 nan 0.000 0.444 48 E N 0.985 121.260 120.200 0.125 0.000 2.033 48 E HA -0.109 4.145 4.350 -0.160 0.000 0.199 48 E C 1.806 178.484 176.600 0.130 0.000 1.011 48 E CA 1.009 57.460 56.400 0.086 0.000 0.815 48 E CB -0.741 28.994 29.700 0.058 0.000 0.755 48 E HN 0.591 nan 8.360 nan 0.000 0.451 49 F N 1.274 121.210 119.950 -0.024 0.000 2.063 49 F HA -0.358 4.074 4.527 -0.159 0.000 0.298 49 F C 2.296 178.057 175.800 -0.064 0.000 1.105 49 F CA 1.380 59.360 58.000 -0.034 0.000 1.215 49 F CB -0.032 38.959 39.000 -0.015 0.000 0.972 49 F HN 0.062 nan 8.300 nan 0.000 0.483 50 A N 0.586 123.444 122.820 0.064 0.000 1.892 50 A HA -0.312 3.912 4.320 -0.160 0.000 0.218 50 A C 2.242 179.646 177.584 -0.300 0.000 1.188 50 A CA 3.042 54.975 52.037 -0.173 0.000 0.631 50 A CB -1.564 17.330 19.000 -0.176 0.000 0.822 50 A HN 0.483 nan 8.150 nan 0.000 0.447 51 K N -0.591 119.631 120.400 -0.297 0.000 2.113 51 K HA -0.219 4.005 4.320 -0.160 0.000 0.208 51 K C 2.255 178.731 176.600 -0.207 0.000 1.047 51 K CA 2.760 58.830 56.287 -0.361 0.000 0.928 51 K CB -2.083 30.304 32.500 -0.188 0.000 0.716 51 K HN 0.965 nan 8.250 nan 0.000 0.446 52 T N -2.015 112.503 114.554 -0.061 0.000 2.857 52 T HA -0.152 4.102 4.350 -0.160 0.000 0.266 52 T C 2.262 176.958 174.700 -0.008 0.000 1.048 52 T CA 1.495 63.587 62.100 -0.013 0.000 1.139 52 T CB -0.987 67.908 68.868 0.044 0.000 0.874 52 T HN 0.512 nan 8.240 nan 0.000 0.455 53 c N 1.231 119.842 118.600 0.017 0.000 2.425 53 c HA 0.044 4.519 4.570 -0.160 0.000 0.277 53 c C 2.922 176.968 174.090 -0.073 0.000 1.280 53 c CA 0.381 56.710 56.329 -0.001 0.000 1.744 53 c CB -1.308 41.180 42.510 -0.037 0.000 1.989 53 c HN 0.488 nan 8.230 nan 0.000 0.491 54 V N 1.527 121.341 119.914 -0.168 0.000 2.287 54 V HA -0.244 3.780 4.120 -0.160 0.000 0.248 54 V C 2.646 178.676 176.094 -0.106 0.000 1.053 54 V CA 2.331 64.524 62.300 -0.178 0.000 1.027 54 V CB -1.351 30.278 31.823 -0.323 0.000 0.646 54 V HN 0.623 nan 8.190 nan 0.000 0.447 55 A N 0.136 122.898 122.820 -0.097 0.000 1.821 55 A HA -0.025 4.199 4.320 -0.160 0.000 0.215 55 A C 1.480 179.042 177.584 -0.036 0.000 1.214 55 A CA 1.492 53.492 52.037 -0.061 0.000 0.608 55 A CB -1.083 17.883 19.000 -0.056 0.000 0.862 55 A HN 0.588 nan 8.150 nan 0.000 0.448 56 D N -0.409 119.977 120.400 -0.023 0.000 2.396 56 D HA 0.467 5.011 4.640 -0.160 0.000 0.225 56 D C -0.244 176.060 176.300 0.007 0.000 1.121 56 D CA 0.066 54.063 54.000 -0.006 0.000 0.853 56 D CB 0.542 41.342 40.800 -0.000 0.000 1.043 56 D HN 0.202 nan 8.370 nan 0.000 0.500 57 E N 0.600 120.802 120.200 0.003 0.000 2.528 57 E HA 0.313 4.567 4.350 -0.160 0.000 0.237 57 E C 0.846 177.462 176.600 0.027 0.000 1.408 57 E CA 0.696 57.103 56.400 0.012 0.000 1.571 57 E CB -0.117 29.584 29.700 0.002 0.000 1.395 57 E HN 0.622 nan 8.360 nan 0.000 0.438 58 S N -2.322 113.401 115.700 0.040 0.000 2.474 58 S HA 0.250 4.624 4.470 -0.160 0.000 0.223 58 S C 1.444 176.078 174.600 0.056 0.000 0.880 58 S CA 0.509 58.736 58.200 0.046 0.000 1.579 58 S CB -0.418 62.800 63.200 0.029 0.000 1.264 58 S HN 0.514 nan 8.310 nan 0.000 0.616 59 A N 1.788 124.645 122.820 0.061 0.000 2.817 59 A HA -0.035 4.189 4.320 -0.160 0.000 0.206 59 A C 1.900 179.506 177.584 0.037 0.000 1.089 59 A CA 2.916 54.981 52.037 0.047 0.000 1.047 59 A CB -1.699 17.338 19.000 0.063 0.000 0.732 59 A HN 1.072 nan 8.150 nan 0.000 0.553 60 E N -1.545 118.678 120.200 0.039 0.000 2.033 60 E HA 0.038 4.292 4.350 -0.160 0.000 0.194 60 E C 1.268 177.931 176.600 0.104 0.000 0.960 60 E CA 1.306 57.696 56.400 -0.017 0.000 0.842 60 E CB -0.486 29.053 29.700 -0.269 0.000 0.816 60 E HN 0.684 nan 8.360 nan 0.000 0.468 61 N N -1.221 117.659 118.700 0.300 0.000 2.299 61 N HA 0.164 4.808 4.740 -0.160 0.000 0.246 61 N C 0.619 176.300 175.510 0.284 0.000 1.254 61 N CA 0.016 53.239 53.050 0.289 0.000 0.879 61 N CB 0.268 38.934 38.487 0.298 0.000 1.214 61 N HN 0.420 nan 8.380 nan 0.000 0.510 62 c N 1.179 119.958 118.600 0.298 0.000 2.399 62 c HA -0.116 4.358 4.570 -0.160 0.000 0.296 62 c C 1.829 175.953 174.090 0.057 0.000 1.415 62 c CA 0.932 57.331 56.329 0.117 0.000 1.798 62 c CB -0.952 41.638 42.510 0.134 0.000 1.802 62 c HN 0.576 nan 8.230 nan 0.000 0.549 63 D N -0.356 120.091 120.400 0.079 0.000 2.340 63 D HA 0.018 4.562 4.640 -0.160 0.000 0.220 63 D C 0.636 176.971 176.300 0.060 0.000 1.039 63 D CA 0.346 54.382 54.000 0.061 0.000 0.866 63 D CB 0.058 40.894 40.800 0.060 0.000 0.913 63 D HN 0.249 nan 8.370 nan 0.000 0.523 64 K N 1.143 121.581 120.400 0.063 0.000 2.120 64 K HA 0.232 4.456 4.320 -0.160 0.000 0.245 64 K C 0.336 176.971 176.600 0.058 0.000 1.024 64 K CA -0.363 55.963 56.287 0.065 0.000 0.906 64 K CB 1.026 33.574 32.500 0.079 0.000 1.051 64 K HN 0.084 nan 8.250 nan 0.000 0.491 65 S N 1.298 117.043 115.700 0.075 0.000 2.610 65 S HA 0.169 4.543 4.470 -0.160 0.000 0.273 65 S C 1.021 175.680 174.600 0.098 0.000 1.274 65 S CA -0.709 57.533 58.200 0.070 0.000 1.023 65 S CB 0.559 63.810 63.200 0.085 0.000 0.962 65 S HN 0.325 nan 8.310 nan 0.000 0.523 66 L N 1.528 122.804 121.223 0.088 0.000 2.081 66 L HA -0.127 4.117 4.340 -0.160 0.000 0.212 66 L C 2.544 179.649 176.870 0.392 0.000 1.080 66 L CA 1.833 56.855 54.840 0.303 0.000 0.754 66 L CB -2.386 39.815 42.059 0.237 0.000 0.893 66 L HN 0.792 nan 8.230 nan 0.000 0.433 67 H N -0.032 119.161 119.070 0.206 0.000 2.289 67 H HA -0.118 4.341 4.556 -0.162 0.000 0.296 67 H C 2.221 177.622 175.328 0.122 0.000 1.091 67 H CA 2.010 58.134 56.048 0.127 0.000 1.274 67 H CB -0.694 29.105 29.762 0.062 0.000 1.364 67 H HN 0.321 nan 8.280 nan 0.000 0.490 68 T N 1.760 116.455 114.554 0.234 0.000 2.708 68 T HA -0.077 4.177 4.350 -0.160 0.000 0.266 68 T C 2.534 177.315 174.700 0.134 0.000 1.037 68 T CA 1.032 63.220 62.100 0.147 0.000 1.146 68 T CB -0.423 68.515 68.868 0.118 0.000 0.865 68 T HN 0.140 nan 8.240 nan 0.000 0.435 69 L N -0.420 120.883 121.223 0.132 0.000 1.976 69 L HA -0.026 4.218 4.340 -0.160 0.000 0.209 69 L C 2.419 179.318 176.870 0.049 0.000 1.071 69 L CA 1.554 56.428 54.840 0.057 0.000 0.746 69 L CB -0.747 41.263 42.059 -0.081 0.000 0.890 69 L HN 0.168 nan 8.230 nan 0.000 0.432 70 F N 0.356 120.360 119.950 0.090 0.000 2.161 70 F HA -0.150 4.284 4.527 -0.156 0.000 0.300 70 F C 2.523 178.287 175.800 -0.060 0.000 1.089 70 F CA 1.451 59.477 58.000 0.043 0.000 1.282 70 F CB -1.096 37.883 39.000 -0.034 0.000 1.010 70 F HN 0.051 nan 8.300 nan 0.000 0.485 71 G N -0.725 108.155 108.800 0.133 0.000 2.421 71 G HA2 -0.248 3.616 3.960 -0.160 0.000 0.216 71 G HA3 -0.248 3.616 3.960 -0.160 0.000 0.216 71 G C 1.491 176.399 174.900 0.014 0.000 1.171 71 G CA 1.123 46.223 45.100 0.000 0.000 0.775 71 G HN 0.227 nan 8.290 nan 0.000 0.543 72 D N 0.044 120.478 120.400 0.057 0.000 2.144 72 D HA -0.057 4.488 4.640 -0.160 0.000 0.200 72 D C 2.771 179.119 176.300 0.079 0.000 0.978 72 D CA 0.775 54.809 54.000 0.057 0.000 0.833 72 D CB 0.107 40.949 40.800 0.069 0.000 0.961 72 D HN 0.183 nan 8.370 nan 0.000 0.470 73 K N 0.325 120.802 120.400 0.128 0.000 2.026 73 K HA -0.064 4.160 4.320 -0.160 0.000 0.208 73 K C 2.488 179.215 176.600 0.211 0.000 1.048 73 K CA 0.397 56.799 56.287 0.192 0.000 0.929 73 K CB -0.834 31.857 32.500 0.319 0.000 0.713 73 K HN 0.283 nan 8.250 nan 0.000 0.439 74 L N 0.103 121.444 121.223 0.198 0.000 2.046 74 L HA -0.139 4.105 4.340 -0.160 0.000 0.208 74 L C 2.481 179.387 176.870 0.060 0.000 1.077 74 L CA 1.043 55.971 54.840 0.146 0.000 0.747 74 L CB -0.560 41.502 42.059 0.005 0.000 0.896 74 L HN 0.315 nan 8.230 nan 0.000 0.432 75 c N -0.063 118.552 118.600 0.025 0.000 2.460 75 c HA -0.088 4.386 4.570 -0.160 0.000 0.291 75 c C 2.508 176.606 174.090 0.013 0.000 1.493 75 c CA 1.314 57.644 56.329 0.002 0.000 1.748 75 c CB -1.785 40.720 42.510 -0.009 0.000 1.656 75 c HN 0.631 nan 8.230 nan 0.000 0.576 76 T N -4.059 110.514 114.554 0.032 0.000 3.086 76 T HA 0.186 4.440 4.350 -0.160 0.000 0.250 76 T C 0.874 175.580 174.700 0.011 0.000 1.074 76 T CA 0.595 62.708 62.100 0.022 0.000 0.988 76 T CB 0.058 68.945 68.868 0.033 0.000 0.988 76 T HN 0.296 nan 8.240 nan 0.000 0.530 77 V N -0.725 119.196 119.914 0.011 0.000 3.264 77 V HA 0.470 4.494 4.120 -0.160 0.000 0.262 77 V C 2.562 178.652 176.094 -0.008 0.000 1.616 77 V CA 0.186 62.485 62.300 -0.003 0.000 1.033 77 V CB -0.246 31.570 31.823 -0.011 0.000 0.865 77 V HN 0.436 nan 8.190 nan 0.000 0.420 78 A N 0.962 123.778 122.820 -0.007 0.000 1.968 78 A HA -0.117 4.107 4.320 -0.160 0.000 0.217 78 A C 2.133 179.699 177.584 -0.029 0.000 1.169 78 A CA 2.246 54.270 52.037 -0.023 0.000 0.638 78 A CB -0.786 18.192 19.000 -0.038 0.000 0.812 78 A HN 0.504 nan 8.150 nan 0.000 0.446 79 T N 0.688 115.228 114.554 -0.024 0.000 2.996 79 T HA -0.046 4.208 4.350 -0.160 0.000 0.271 79 T C 0.718 175.405 174.700 -0.020 0.000 1.126 79 T CA 0.604 62.690 62.100 -0.024 0.000 1.103 79 T CB -0.622 68.236 68.868 -0.017 0.000 0.870 79 T HN 0.349 nan 8.240 nan 0.000 0.528 80 L N 1.669 122.882 121.223 -0.018 0.000 2.391 80 L HA 0.331 4.575 4.340 -0.160 0.000 0.249 80 L C 2.261 179.122 176.870 -0.015 0.000 1.308 80 L CA -0.646 54.185 54.840 -0.014 0.000 1.209 80 L CB -0.524 41.528 42.059 -0.012 0.000 1.401 80 L HN 0.169 nan 8.230 nan 0.000 0.416 81 R N 1.316 121.805 120.500 -0.018 0.000 2.139 81 R HA -0.195 4.049 4.340 -0.160 0.000 0.243 81 R C 2.194 178.487 176.300 -0.011 0.000 1.145 81 R CA 1.851 57.940 56.100 -0.019 0.000 0.976 81 R CB -1.466 28.822 30.300 -0.019 0.000 0.866 81 R HN 0.682 nan 8.270 nan 0.000 0.449 82 E N -0.492 119.704 120.200 -0.008 0.000 2.219 82 E HA -0.129 4.125 4.350 -0.160 0.000 0.198 82 E C 2.328 178.927 176.600 -0.001 0.000 0.998 82 E CA 2.453 58.851 56.400 -0.004 0.000 0.818 82 E CB -1.297 28.401 29.700 -0.003 0.000 0.741 82 E HN 0.838 nan 8.360 nan 0.000 0.477 83 T N -2.749 111.804 114.554 -0.002 0.000 2.988 83 T HA 0.425 4.679 4.350 -0.160 0.000 0.240 83 T C 1.321 176.023 174.700 0.003 0.000 1.014 83 T CA 1.455 63.557 62.100 0.003 0.000 1.155 83 T CB 0.184 69.054 68.868 0.003 0.000 0.872 83 T HN 0.948 nan 8.240 nan 0.000 0.440 84 Y N 1.722 122.019 120.300 -0.005 0.000 2.837 84 Y HA 0.650 5.104 4.550 -0.160 0.000 0.356 84 Y C 1.482 177.365 175.900 -0.029 0.000 1.035 84 Y CA -0.962 57.131 58.100 -0.012 0.000 1.165 84 Y CB -0.090 38.361 38.460 -0.015 0.000 1.147 84 Y HN 0.387 nan 8.280 nan 0.000 0.628 85 G N 0.454 109.242 108.800 -0.020 0.000 2.679 85 G HA2 -0.143 3.721 3.960 -0.160 0.000 0.217 85 G HA3 -0.143 3.721 3.960 -0.160 0.000 0.217 85 G C 1.493 176.366 174.900 -0.046 0.000 1.267 85 G CA 1.903 46.989 45.100 -0.024 0.000 0.799 85 G HN 1.237 nan 8.290 nan 0.000 0.606 86 E N 0.371 120.542 120.200 -0.049 0.000 2.510 86 E HA 0.082 4.336 4.350 -0.160 0.000 0.202 86 E C 2.241 178.688 176.600 -0.255 0.000 1.072 86 E CA 1.370 57.714 56.400 -0.093 0.000 0.883 86 E CB -0.371 29.329 29.700 0.000 0.000 0.818 86 E HN 0.397 nan 8.360 nan 0.000 0.548 87 M N -0.270 119.206 119.600 -0.206 0.000 2.193 87 M HA 0.205 4.589 4.480 -0.160 0.000 0.265 87 M C 2.840 179.045 176.300 -0.158 0.000 1.071 87 M CA 1.309 56.472 55.300 -0.229 0.000 1.140 87 M CB -1.005 31.512 32.600 -0.138 0.000 1.369 87 M HN 0.461 nan 8.290 nan 0.000 0.423 88 A N 1.309 124.068 122.820 -0.101 0.000 1.903 88 A HA -0.245 3.979 4.320 -0.160 0.000 0.219 88 A C 1.767 179.308 177.584 -0.072 0.000 1.191 88 A CA 2.314 54.309 52.037 -0.070 0.000 0.638 88 A CB -1.034 17.938 19.000 -0.048 0.000 0.823 88 A HN 0.519 nan 8.150 nan 0.000 0.451 89 D N -0.300 120.054 120.400 -0.077 0.000 2.149 89 D HA -0.189 4.355 4.640 -0.160 0.000 0.194 89 D C 2.021 178.283 176.300 -0.064 0.000 1.001 89 D CA 1.635 55.601 54.000 -0.057 0.000 0.849 89 D CB -0.892 39.881 40.800 -0.045 0.000 0.939 89 D HN 0.500 nan 8.370 nan 0.000 0.449 90 c N 0.629 119.167 118.600 -0.105 0.000 2.425 90 c HA -0.136 4.338 4.570 -0.160 0.000 0.277 90 c C 3.064 177.104 174.090 -0.083 0.000 1.280 90 c CA 0.231 56.499 56.329 -0.102 0.000 1.744 90 c CB -0.959 41.456 42.510 -0.158 0.000 1.989 90 c HN 0.467 nan 8.230 nan 0.000 0.491 91 c N 0.685 119.238 118.600 -0.078 0.000 2.448 91 c HA 0.104 4.578 4.570 -0.160 0.000 0.280 91 c C 2.693 176.760 174.090 -0.039 0.000 1.398 91 c CA 0.789 57.083 56.329 -0.058 0.000 1.774 91 c CB -1.579 40.901 42.510 -0.050 0.000 1.888 91 c HN 0.696 nan 8.230 nan 0.000 0.519 92 A N 0.143 122.941 122.820 -0.036 0.000 2.259 92 A HA 0.093 4.317 4.320 -0.160 0.000 0.208 92 A C 0.808 178.380 177.584 -0.020 0.000 1.201 92 A CA 0.532 52.555 52.037 -0.024 0.000 0.824 92 A CB -0.189 18.798 19.000 -0.021 0.000 0.838 92 A HN 0.654 nan 8.150 nan 0.000 0.485 93 K N -1.250 119.134 120.400 -0.026 0.000 2.210 93 K HA 0.637 4.861 4.320 -0.160 0.000 0.236 93 K C 0.238 176.826 176.600 -0.020 0.000 1.016 93 K CA -0.117 56.157 56.287 -0.022 0.000 0.913 93 K CB 0.557 33.041 32.500 -0.027 0.000 1.141 93 K HN 0.257 nan 8.250 nan 0.000 0.462 94 Q N 0.468 120.260 119.800 -0.014 0.000 2.427 94 Q HA 0.515 4.759 4.340 -0.160 0.000 0.232 94 Q C -0.170 175.823 176.000 -0.012 0.000 1.018 94 Q CA -0.364 55.434 55.803 -0.007 0.000 0.965 94 Q CB -0.076 28.663 28.738 0.002 0.000 1.232 94 Q HN 0.716 nan 8.270 nan 0.000 0.510 95 E N 0.306 120.507 120.200 0.001 0.000 2.242 95 E HA 0.516 4.770 4.350 -0.160 0.000 0.275 95 E C -1.975 174.629 176.600 0.008 0.000 1.002 95 E CA -1.016 55.385 56.400 0.001 0.000 0.841 95 E CB 0.414 30.134 29.700 0.033 0.000 1.109 95 E HN 0.665 nan 8.360 nan 0.000 0.394 96 P HA 0.148 nan 4.420 nan 0.000 0.245 96 P C 1.393 178.651 177.300 -0.070 0.000 1.206 96 P CA 1.014 64.090 63.100 -0.039 0.000 0.781 96 P CB 0.577 32.271 31.700 -0.011 0.000 0.994 97 E N 0.997 121.174 120.200 -0.038 0.000 2.086 97 E HA -0.337 3.917 4.350 -0.160 0.000 0.200 97 E C 2.321 178.883 176.600 -0.063 0.000 1.012 97 E CA 2.442 58.819 56.400 -0.038 0.000 0.812 97 E CB -1.686 28.002 29.700 -0.019 0.000 0.743 97 E HN 0.358 nan 8.360 nan 0.000 0.453 98 R N 0.981 121.439 120.500 -0.069 0.000 2.211 98 R HA -0.154 4.090 4.340 -0.160 0.000 0.240 98 R C 2.157 178.367 176.300 -0.149 0.000 1.144 98 R CA 2.104 58.150 56.100 -0.090 0.000 0.992 98 R CB -1.299 28.956 30.300 -0.075 0.000 0.869 98 R HN 0.602 nan 8.270 nan 0.000 0.462 99 N N 0.072 118.658 118.700 -0.190 0.000 2.258 99 N HA -0.100 4.544 4.740 -0.160 0.000 0.183 99 N C 1.526 176.913 175.510 -0.206 0.000 1.029 99 N CA 1.106 53.987 53.050 -0.281 0.000 0.857 99 N CB -0.032 38.194 38.487 -0.434 0.000 1.008 99 N HN 0.458 nan 8.380 nan 0.000 0.433 100 E N 0.868 120.977 120.200 -0.150 0.000 2.136 100 E HA -0.218 4.036 4.350 -0.160 0.000 0.202 100 E C 2.126 178.706 176.600 -0.032 0.000 1.019 100 E CA 0.745 57.098 56.400 -0.079 0.000 0.819 100 E CB -1.163 28.520 29.700 -0.028 0.000 0.739 100 E HN 0.411 nan 8.360 nan 0.000 0.458 101 c N 0.243 118.828 118.600 -0.025 0.000 2.393 101 c HA -0.247 4.227 4.570 -0.160 0.000 0.276 101 c C 3.021 177.176 174.090 0.109 0.000 1.215 101 c CA 2.002 58.363 56.329 0.053 0.000 1.743 101 c CB -1.647 40.863 42.510 -0.000 0.000 2.044 101 c HN 0.473 nan 8.230 nan 0.000 0.464 102 F N 0.830 120.755 119.950 -0.042 0.000 2.134 102 F HA 0.053 4.484 4.527 -0.160 0.000 0.299 102 F C 2.168 178.036 175.800 0.114 0.000 1.097 102 F CA 2.022 59.984 58.000 -0.063 0.000 1.264 102 F CB -1.172 37.554 39.000 -0.456 0.000 1.001 102 F HN 0.390 nan 8.300 nan 0.000 0.479 103 L N -0.413 120.858 121.223 0.080 0.000 2.141 103 L HA -0.185 4.059 4.340 -0.160 0.000 0.209 103 L C 2.578 179.489 176.870 0.067 0.000 1.094 103 L CA 1.476 56.366 54.840 0.083 0.000 0.763 103 L CB -1.306 40.739 42.059 -0.023 0.000 0.908 103 L HN 0.486 nan 8.230 nan 0.000 0.437 104 Q N -0.849 118.981 119.800 0.050 0.000 2.369 104 Q HA -0.156 4.088 4.340 -0.160 0.000 0.206 104 Q C 1.513 177.449 176.000 -0.106 0.000 0.963 104 Q CA 1.124 56.913 55.803 -0.023 0.000 0.894 104 Q CB -0.447 28.255 28.738 -0.062 0.000 0.965 104 Q HN 0.706 nan 8.270 nan 0.000 0.475 105 H N -0.557 118.527 119.070 0.023 0.000 2.549 105 H HA 0.371 4.831 4.556 -0.160 0.000 0.279 105 H C 0.139 175.487 175.328 0.034 0.000 1.018 105 H CA -0.176 55.886 56.048 0.023 0.000 1.175 105 H CB 0.490 30.259 29.762 0.011 0.000 1.485 105 H HN 0.231 nan 8.280 nan 0.000 0.543 106 K N 1.381 121.851 120.400 0.117 0.000 2.448 106 K HA -0.017 4.207 4.320 -0.160 0.000 0.278 106 K C -0.293 176.358 176.600 0.084 0.000 1.009 106 K CA 0.099 56.427 56.287 0.069 0.000 0.995 106 K CB 0.592 33.074 32.500 -0.030 0.000 0.917 106 K HN 0.181 nan 8.250 nan 0.000 0.481 107 D N 1.994 122.431 120.400 0.062 0.000 2.233 107 D HA 0.058 4.602 4.640 -0.160 0.000 0.240 107 D C -0.076 176.258 176.300 0.055 0.000 1.074 107 D CA -0.220 53.810 54.000 0.050 0.000 0.838 107 D CB 1.168 41.985 40.800 0.029 0.000 1.124 107 D HN 0.421 nan 8.370 nan 0.000 0.475 108 D N 2.408 122.844 120.400 0.060 0.000 2.348 108 D HA -0.029 4.515 4.640 -0.160 0.000 0.211 108 D C 0.002 176.302 176.300 0.001 0.000 0.998 108 D CA 0.532 54.566 54.000 0.056 0.000 0.873 108 D CB 0.472 41.292 40.800 0.033 0.000 0.925 108 D HN 0.442 nan 8.370 nan 0.000 0.524 109 N N 0.910 119.604 118.700 -0.009 0.000 2.750 109 N HA 0.183 4.827 4.740 -0.160 0.000 0.253 109 N C -2.830 172.664 175.510 -0.027 0.000 1.408 109 N CA -1.237 51.797 53.050 -0.027 0.000 0.780 109 N CB 1.636 40.112 38.487 -0.019 0.000 1.191 109 N HN -0.195 nan 8.380 nan 0.000 0.511 110 P HA 0.147 nan 4.420 nan 0.000 0.272 110 P C -0.028 177.254 177.300 -0.031 0.000 1.223 110 P CA 0.096 63.175 63.100 -0.035 0.000 0.784 110 P CB 0.492 32.156 31.700 -0.060 0.000 0.923 111 N N 2.668 121.358 118.700 -0.015 0.000 3.091 111 N HA 0.162 4.806 4.740 -0.160 0.000 0.301 111 N C 0.011 175.514 175.510 -0.011 0.000 1.325 111 N CA -0.196 52.848 53.050 -0.010 0.000 1.143 111 N CB -0.889 37.599 38.487 0.001 0.000 1.450 111 N HN 0.279 nan 8.380 nan 0.000 0.542 112 L N 0.167 121.373 121.223 -0.027 0.000 2.307 112 L HA 0.446 4.690 4.340 -0.160 0.000 0.282 112 L C -1.901 174.955 176.870 -0.023 0.000 1.051 112 L CA -1.802 53.020 54.840 -0.030 0.000 0.804 112 L CB 1.340 43.360 42.059 -0.064 0.000 1.197 112 L HN 0.231 nan 8.230 nan 0.000 0.431 113 P HA 0.107 nan 4.420 nan 0.000 0.265 113 P C 0.142 177.437 177.300 -0.007 0.000 1.193 113 P CA -0.110 62.989 63.100 -0.001 0.000 0.765 113 P CB 0.387 32.093 31.700 0.011 0.000 0.823 114 R N 2.066 122.565 120.500 -0.001 0.000 2.767 114 R HA 0.011 4.255 4.340 -0.160 0.000 0.264 114 R C -0.010 176.291 176.300 0.002 0.000 0.987 114 R CA 0.263 56.363 56.100 0.000 0.000 1.114 114 R CB -0.811 29.495 30.300 0.011 0.000 0.976 114 R HN 0.566 nan 8.270 nan 0.000 0.437 115 L N 2.837 124.061 121.223 0.002 0.000 2.371 115 L HA 0.434 4.679 4.340 -0.160 0.000 0.262 115 L C -0.131 176.755 176.870 0.028 0.000 1.054 115 L CA -0.701 54.143 54.840 0.007 0.000 0.924 115 L CB 1.106 43.158 42.059 -0.013 0.000 1.295 115 L HN 0.610 nan 8.230 nan 0.000 0.441 116 V N 6.072 126.006 119.914 0.034 0.000 2.732 116 V HA 0.529 4.553 4.120 -0.160 0.000 0.297 116 V C 0.008 176.137 176.094 0.058 0.000 1.060 116 V CA -0.454 61.873 62.300 0.045 0.000 1.038 116 V CB 1.092 32.939 31.823 0.040 0.000 1.003 116 V HN 0.891 nan 8.190 nan 0.000 0.481 117 R N 5.277 125.820 120.500 0.072 0.000 2.437 117 R HA 0.668 4.912 4.340 -0.160 0.000 0.310 117 R C -2.714 173.644 176.300 0.096 0.000 0.955 117 R CA -1.641 54.517 56.100 0.097 0.000 0.851 117 R CB 0.790 31.167 30.300 0.128 0.000 1.161 117 R HN 0.520 nan 8.270 nan 0.000 0.446 118 P HA -0.086 nan 4.420 nan 0.000 0.271 118 P C -0.327 177.031 177.300 0.097 0.000 1.228 118 P CA -0.076 63.081 63.100 0.094 0.000 0.797 118 P CB 0.470 32.233 31.700 0.105 0.000 0.914 119 E N -0.056 120.191 120.200 0.078 0.000 2.442 119 E HA -0.042 4.212 4.350 -0.160 0.000 0.260 119 E C 1.341 177.994 176.600 0.087 0.000 1.148 119 E CA 0.049 56.490 56.400 0.069 0.000 0.976 119 E CB 0.313 30.044 29.700 0.053 0.000 0.967 119 E HN 0.091 nan 8.360 nan 0.000 0.454 120 V N 1.968 121.925 119.914 0.072 0.000 2.867 120 V HA -0.220 3.804 4.120 -0.160 0.000 0.260 120 V C 1.488 177.631 176.094 0.082 0.000 1.099 120 V CA 1.624 63.973 62.300 0.081 0.000 1.122 120 V CB -0.415 31.431 31.823 0.037 0.000 0.708 120 V HN 0.497 nan 8.190 nan 0.000 0.490 121 D N 0.050 120.489 120.400 0.065 0.000 2.149 121 D HA -0.081 4.463 4.640 -0.160 0.000 0.201 121 D C 2.147 178.482 176.300 0.058 0.000 0.972 121 D CA 1.142 55.176 54.000 0.057 0.000 0.835 121 D CB 0.104 40.931 40.800 0.045 0.000 0.966 121 D HN 0.403 nan 8.370 nan 0.000 0.476 122 V N 1.320 121.273 119.914 0.066 0.000 2.488 122 V HA -0.175 3.849 4.120 -0.160 0.000 0.246 122 V C 2.525 178.653 176.094 0.058 0.000 1.046 122 V CA 1.021 63.359 62.300 0.063 0.000 1.053 122 V CB -0.392 31.477 31.823 0.077 0.000 0.679 122 V HN 0.135 nan 8.190 nan 0.000 0.458 123 M N -0.632 119.027 119.600 0.099 0.000 2.059 123 M HA -0.208 4.176 4.480 -0.160 0.000 0.259 123 M C 2.492 178.662 176.300 -0.217 0.000 1.072 123 M CA 2.053 57.400 55.300 0.079 0.000 1.117 123 M CB -0.901 31.905 32.600 0.344 0.000 1.320 123 M HN 0.368 nan 8.290 nan 0.000 0.408 124 c N 0.326 118.898 118.600 -0.047 0.000 2.401 124 c HA -0.160 4.314 4.570 -0.160 0.000 0.276 124 c C 2.958 176.977 174.090 -0.120 0.000 1.233 124 c CA 1.526 57.797 56.329 -0.096 0.000 1.753 124 c CB -1.159 41.372 42.510 0.035 0.000 2.029 124 c HN 0.594 nan 8.230 nan 0.000 0.478 125 T N 1.038 115.573 114.554 -0.031 0.000 2.643 125 T HA -0.154 4.100 4.350 -0.160 0.000 0.264 125 T C 2.145 176.795 174.700 -0.084 0.000 1.045 125 T CA 1.865 63.966 62.100 0.002 0.000 1.155 125 T CB -0.576 68.303 68.868 0.019 0.000 0.863 125 T HN 0.641 nan 8.240 nan 0.000 0.420 126 A N 1.011 123.753 122.820 -0.129 0.000 1.948 126 A HA -0.101 4.123 4.320 -0.160 0.000 0.220 126 A C 2.036 179.393 177.584 -0.378 0.000 1.177 126 A CA 1.738 53.690 52.037 -0.141 0.000 0.636 126 A CB -0.978 18.026 19.000 0.006 0.000 0.815 126 A HN 0.508 nan 8.150 nan 0.000 0.449 127 F N 0.181 119.519 119.950 -1.020 0.000 2.084 127 F HA -0.159 4.272 4.527 -0.159 0.000 0.296 127 F C 2.422 177.913 175.800 -0.515 0.000 1.111 127 F CA 2.117 59.353 58.000 -1.274 0.000 1.224 127 F CB -0.562 37.451 39.000 -1.644 0.000 0.991 127 F HN 0.342 nan 8.300 nan 0.000 0.471 128 H N -0.034 118.736 119.070 -0.500 0.000 2.290 128 H HA -0.151 4.310 4.556 -0.159 0.000 0.298 128 H C 1.931 177.062 175.328 -0.329 0.000 1.087 128 H CA 1.835 57.620 56.048 -0.438 0.000 1.291 128 H CB -0.937 28.719 29.762 -0.177 0.000 1.369 128 H HN 0.388 nan 8.280 nan 0.000 0.492 129 D N 0.368 120.716 120.400 -0.086 0.000 2.137 129 D HA -0.160 4.384 4.640 -0.160 0.000 0.193 129 D C 0.688 176.927 176.300 -0.102 0.000 0.993 129 D CA 1.134 55.089 54.000 -0.074 0.000 0.846 129 D CB -0.043 40.731 40.800 -0.043 0.000 0.990 129 D HN 0.065 nan 8.370 nan 0.000 0.448 130 N N -0.070 118.569 118.700 -0.103 0.000 2.518 130 N HA 0.052 4.696 4.740 -0.160 0.000 0.254 130 N C -0.345 175.110 175.510 -0.092 0.000 0.979 130 N CA -0.084 52.929 53.050 -0.062 0.000 0.930 130 N CB 1.293 39.792 38.487 0.020 0.000 1.152 130 N HN 0.279 nan 8.380 nan 0.000 0.505 131 E N 2.049 122.154 120.200 -0.158 0.000 2.371 131 E HA -0.046 4.208 4.350 -0.160 0.000 0.194 131 E C 0.267 176.909 176.600 0.070 0.000 1.012 131 E CA 0.753 57.047 56.400 -0.176 0.000 0.860 131 E CB 0.523 30.048 29.700 -0.291 0.000 0.811 131 E HN 0.484 nan 8.360 nan 0.000 0.502 132 E N -0.172 120.074 120.200 0.076 0.000 2.102 132 E HA -0.035 4.219 4.350 -0.160 0.000 0.190 132 E C 1.957 178.666 176.600 0.181 0.000 0.971 132 E CA 1.005 57.479 56.400 0.123 0.000 0.821 132 E CB -0.175 29.576 29.700 0.085 0.000 0.777 132 E HN 0.152 nan 8.360 nan 0.000 0.460 133 T N 1.237 115.905 114.554 0.190 0.000 2.995 133 T HA -0.054 4.200 4.350 -0.160 0.000 0.269 133 T C 1.487 176.342 174.700 0.260 0.000 1.091 133 T CA 0.402 62.657 62.100 0.259 0.000 1.128 133 T CB -0.243 68.768 68.868 0.238 0.000 0.891 133 T HN 0.044 nan 8.240 nan 0.000 0.492 134 F N 1.525 121.528 119.950 0.088 0.000 2.146 134 F HA 0.122 4.555 4.527 -0.157 0.000 0.298 134 F C 1.803 177.684 175.800 0.134 0.000 1.096 134 F CA 0.932 58.979 58.000 0.079 0.000 1.275 134 F CB -0.266 38.789 39.000 0.093 0.000 1.008 134 F HN 0.058 nan 8.300 nan 0.000 0.480 135 L N -0.803 120.584 121.223 0.274 0.000 2.095 135 L HA -0.158 4.086 4.340 -0.160 0.000 0.204 135 L C 2.483 179.437 176.870 0.140 0.000 1.080 135 L CA 0.878 55.850 54.840 0.219 0.000 0.759 135 L CB -0.845 41.379 42.059 0.274 0.000 0.914 135 L HN -0.186 nan 8.230 nan 0.000 0.439 136 K N 0.134 120.630 120.400 0.159 0.000 2.063 136 K HA -0.238 3.986 4.320 -0.160 0.000 0.208 136 K C 2.045 178.667 176.600 0.036 0.000 1.048 136 K CA 1.559 57.958 56.287 0.186 0.000 0.928 136 K CB -0.376 32.337 32.500 0.355 0.000 0.713 136 K HN 0.196 nan 8.250 nan 0.000 0.442 137 K N -0.208 120.062 120.400 -0.216 0.000 2.032 137 K HA -0.165 4.059 4.320 -0.160 0.000 0.209 137 K C 2.020 178.457 176.600 -0.271 0.000 1.048 137 K CA 1.824 57.755 56.287 -0.595 0.000 0.927 137 K CB -0.703 31.474 32.500 -0.539 0.000 0.712 137 K HN 0.394 nan 8.250 nan 0.000 0.441 138 Y N 1.203 121.281 120.300 -0.370 0.000 2.053 138 Y HA -0.278 4.177 4.550 -0.159 0.000 0.277 138 Y C 1.597 177.296 175.900 -0.335 0.000 1.159 138 Y CA 2.091 59.920 58.100 -0.451 0.000 1.125 138 Y CB -0.543 37.519 38.460 -0.663 0.000 0.969 138 Y HN 0.040 nan 8.280 nan 0.000 0.492 139 L N -1.194 119.818 121.223 -0.350 0.000 1.990 139 L HA -0.293 3.951 4.340 -0.160 0.000 0.213 139 L C 2.441 179.128 176.870 -0.306 0.000 1.072 139 L CA 2.053 56.659 54.840 -0.390 0.000 0.755 139 L CB -1.374 40.604 42.059 -0.134 0.000 0.889 139 L HN 0.357 nan 8.230 nan 0.000 0.432 140 Y N 1.452 121.594 120.300 -0.264 0.000 2.040 140 Y HA -0.337 4.120 4.550 -0.154 0.000 0.275 140 Y C 2.681 178.439 175.900 -0.236 0.000 1.171 140 Y CA 2.022 60.005 58.100 -0.197 0.000 1.123 140 Y CB -0.355 38.025 38.460 -0.133 0.000 0.963 140 Y HN 0.168 nan 8.280 nan 0.000 0.493 141 E N 0.134 120.076 120.200 -0.430 0.000 2.085 141 E HA -0.198 4.056 4.350 -0.160 0.000 0.194 141 E C 2.328 178.674 176.600 -0.424 0.000 0.994 141 E CA 1.548 57.662 56.400 -0.477 0.000 0.801 141 E CB -0.317 29.209 29.700 -0.290 0.000 0.743 141 E HN 0.529 nan 8.360 nan 0.000 0.453 142 I N 0.888 121.169 120.570 -0.481 0.000 2.193 142 I HA -0.133 3.941 4.170 -0.160 0.000 0.240 142 I C 2.456 178.424 176.117 -0.247 0.000 1.084 142 I CA 0.997 62.065 61.300 -0.386 0.000 1.365 142 I CB -1.495 36.064 38.000 -0.734 0.000 1.064 142 I HN -0.053 nan 8.210 nan 0.000 0.410 143 A N 1.735 124.355 122.820 -0.333 0.000 2.024 143 A HA -0.212 4.012 4.320 -0.160 0.000 0.220 143 A C 2.361 179.833 177.584 -0.187 0.000 1.164 143 A CA 1.713 53.620 52.037 -0.217 0.000 0.643 143 A CB -0.663 18.204 19.000 -0.222 0.000 0.806 143 A HN 0.591 nan 8.150 nan 0.000 0.451 144 R N -1.146 119.183 120.500 -0.284 0.000 2.161 144 R HA 0.101 4.345 4.340 -0.160 0.000 0.213 144 R C 1.646 177.810 176.300 -0.226 0.000 1.055 144 R CA 0.907 56.846 56.100 -0.268 0.000 0.996 144 R CB -0.204 29.838 30.300 -0.430 0.000 0.901 144 R HN 0.373 nan 8.270 nan 0.000 0.456 145 R N 0.005 120.340 120.500 -0.275 0.000 2.312 145 R HA 0.146 4.390 4.340 -0.160 0.000 0.205 145 R C -0.150 175.803 176.300 -0.578 0.000 0.904 145 R CA 0.207 56.072 56.100 -0.391 0.000 1.052 145 R CB 0.449 30.480 30.300 -0.449 0.000 1.014 145 R HN 0.326 nan 8.270 nan 0.000 0.503 146 H N 0.298 119.358 119.070 -0.016 0.000 2.490 146 H HA 0.136 4.597 4.556 -0.159 0.000 0.230 146 H C -2.096 173.273 175.328 0.068 0.000 1.417 146 H CA -1.722 54.377 56.048 0.085 0.000 1.449 146 H CB 1.379 31.287 29.762 0.244 0.000 1.649 146 H HN -0.014 nan 8.280 nan 0.000 0.519 147 P HA -0.125 nan 4.420 nan 0.000 0.234 147 P C 0.126 177.221 177.300 -0.342 0.000 1.162 147 P CA 1.100 64.111 63.100 -0.149 0.000 0.759 147 P CB -0.012 31.576 31.700 -0.187 0.000 0.813 148 Y N -3.053 117.276 120.300 0.048 0.000 2.626 148 Y HA 0.294 4.754 4.550 -0.151 0.000 0.248 148 Y C 0.849 176.796 175.900 0.079 0.000 1.147 148 Y CA -1.004 57.113 58.100 0.028 0.000 1.219 148 Y CB -0.164 38.286 38.460 -0.016 0.000 1.279 148 Y HN -0.239 nan 8.280 nan 0.000 0.541 149 F N 1.116 121.130 119.950 0.105 0.000 2.629 149 F HA -0.072 4.415 4.527 -0.066 0.000 0.377 149 F C 0.369 176.261 175.800 0.153 0.000 1.101 149 F CA -0.484 57.561 58.000 0.075 0.000 1.301 149 F CB 0.226 39.214 39.000 -0.019 0.000 1.062 149 F HN 0.075 nan 8.300 nan 0.000 0.583 150 Y N 7.164 127.618 120.300 0.257 0.000 2.683 150 Y HA 0.268 4.729 4.550 -0.148 0.000 0.355 150 Y C 1.078 177.203 175.900 0.374 0.000 1.199 150 Y CA -0.638 57.627 58.100 0.275 0.000 1.654 150 Y CB -0.144 38.448 38.460 0.220 0.000 1.361 150 Y HN 0.746 nan 8.280 nan 0.000 0.493 151 A N 7.325 130.260 122.820 0.191 0.000 1.882 151 A HA -0.265 3.959 4.320 -0.160 0.000 0.220 151 A C -0.230 177.325 177.584 -0.047 0.000 1.253 151 A CA 2.270 54.324 52.037 0.028 0.000 0.664 151 A CB -1.863 17.113 19.000 -0.040 0.000 0.838 151 A HN 0.635 nan 8.150 nan 0.000 0.460 152 P HA -0.169 nan 4.420 nan 0.000 0.216 152 P C 1.337 178.622 177.300 -0.025 0.000 1.154 152 P CA 1.505 64.489 63.100 -0.192 0.000 0.865 152 P CB -0.073 31.388 31.700 -0.398 0.000 0.789 153 E N -1.062 119.139 120.200 0.002 0.000 2.204 153 E HA -0.125 4.129 4.350 -0.160 0.000 0.194 153 E C 1.824 178.814 176.600 0.649 0.000 0.989 153 E CA 0.635 57.276 56.400 0.403 0.000 0.824 153 E CB -0.736 29.359 29.700 0.659 0.000 0.756 153 E HN 0.164 nan 8.360 nan 0.000 0.477 154 L N 0.690 122.151 121.223 0.396 0.000 2.093 154 L HA -0.098 4.146 4.340 -0.160 0.000 0.208 154 L C 2.146 179.134 176.870 0.196 0.000 1.085 154 L CA 1.250 56.177 54.840 0.145 0.000 0.755 154 L CB -0.509 41.404 42.059 -0.244 0.000 0.904 154 L HN 0.082 nan 8.230 nan 0.000 0.435 155 L N -1.928 119.393 121.223 0.162 0.000 2.131 155 L HA -0.224 4.020 4.340 -0.160 0.000 0.210 155 L C 2.431 179.412 176.870 0.184 0.000 1.092 155 L CA 1.161 56.084 54.840 0.138 0.000 0.759 155 L CB -0.715 41.402 42.059 0.097 0.000 0.903 155 L HN 0.288 nan 8.230 nan 0.000 0.435 156 F N 0.706 120.714 119.950 0.097 0.000 2.084 156 F HA -0.206 4.222 4.527 -0.165 0.000 0.296 156 F C 2.180 177.967 175.800 -0.021 0.000 1.111 156 F CA 1.371 59.368 58.000 -0.005 0.000 1.224 156 F CB -0.452 38.490 39.000 -0.096 0.000 0.991 156 F HN -0.142 nan 8.300 nan 0.000 0.471 157 F N 0.629 120.592 119.950 0.021 0.000 2.161 157 F HA -0.160 4.273 4.527 -0.157 0.000 0.300 157 F C 2.605 178.406 175.800 0.003 0.000 1.089 157 F CA 1.366 59.350 58.000 -0.026 0.000 1.282 157 F CB -1.363 37.723 39.000 0.144 0.000 1.010 157 F HN 0.099 nan 8.300 nan 0.000 0.485 158 A N 0.129 123.113 122.820 0.273 0.000 1.865 158 A HA -0.280 3.944 4.320 -0.160 0.000 0.217 158 A C 2.259 179.907 177.584 0.106 0.000 1.191 158 A CA 2.419 54.601 52.037 0.240 0.000 0.623 158 A CB -1.150 17.977 19.000 0.211 0.000 0.826 158 A HN 0.223 nan 8.150 nan 0.000 0.444 159 K N -0.198 120.203 120.400 0.002 0.000 2.074 159 K HA -0.155 4.069 4.320 -0.160 0.000 0.209 159 K C 2.249 178.785 176.600 -0.108 0.000 1.048 159 K CA 1.863 58.120 56.287 -0.049 0.000 0.926 159 K CB -0.653 31.783 32.500 -0.107 0.000 0.713 159 K HN 0.677 nan 8.250 nan 0.000 0.444 160 R N -1.819 118.539 120.500 -0.236 0.000 2.115 160 R HA -0.042 4.202 4.340 -0.160 0.000 0.230 160 R C 2.371 178.609 176.300 -0.102 0.000 1.111 160 R CA 1.646 57.610 56.100 -0.227 0.000 0.976 160 R CB -0.486 29.593 30.300 -0.369 0.000 0.870 160 R HN 0.542 nan 8.270 nan 0.000 0.445 161 Y N 1.976 122.163 120.300 -0.189 0.000 2.114 161 Y HA -0.316 4.140 4.550 -0.158 0.000 0.284 161 Y C 2.659 178.499 175.900 -0.100 0.000 1.143 161 Y CA 2.569 60.524 58.100 -0.241 0.000 1.135 161 Y CB -0.444 37.672 38.460 -0.573 0.000 0.980 161 Y HN -0.011 nan 8.280 nan 0.000 0.499 162 K N 0.389 120.821 120.400 0.053 0.000 2.032 162 K HA -0.040 4.184 4.320 -0.160 0.000 0.209 162 K C 2.304 178.877 176.600 -0.045 0.000 1.048 162 K CA 1.650 57.978 56.287 0.068 0.000 0.927 162 K CB -1.771 30.851 32.500 0.203 0.000 0.712 162 K HN 0.589 nan 8.250 nan 0.000 0.441 163 A N 0.948 123.735 122.820 -0.056 0.000 2.024 163 A HA 0.228 4.452 4.320 -0.160 0.000 0.220 163 A C 2.738 180.226 177.584 -0.161 0.000 1.164 163 A CA 2.016 54.008 52.037 -0.076 0.000 0.643 163 A CB -0.772 18.181 19.000 -0.079 0.000 0.806 163 A HN 0.884 nan 8.150 nan 0.000 0.451 164 A N -0.694 121.965 122.820 -0.268 0.000 1.845 164 A HA 0.034 4.258 4.320 -0.160 0.000 0.215 164 A C 1.932 179.206 177.584 -0.516 0.000 1.195 164 A CA 1.547 53.336 52.037 -0.413 0.000 0.616 164 A CB -0.815 17.837 19.000 -0.579 0.000 0.832 164 A HN 0.442 nan 8.150 nan 0.000 0.443 165 F N 0.427 120.013 119.950 -0.607 0.000 2.075 165 F HA -0.132 4.297 4.527 -0.162 0.000 0.297 165 F C 2.802 178.265 175.800 -0.562 0.000 1.113 165 F CA 1.885 59.404 58.000 -0.802 0.000 1.218 165 F CB -1.115 36.920 39.000 -1.608 0.000 0.984 165 F HN 0.116 nan 8.300 nan 0.000 0.472 166 T N -0.656 113.767 114.554 -0.219 0.000 2.848 166 T HA -0.215 4.039 4.350 -0.160 0.000 0.269 166 T C 1.725 176.462 174.700 0.061 0.000 1.081 166 T CA 1.731 63.909 62.100 0.130 0.000 1.125 166 T CB -0.240 68.739 68.868 0.184 0.000 0.848 166 T HN 0.378 nan 8.240 nan 0.000 0.503 167 E N -0.718 119.452 120.200 -0.051 0.000 2.083 167 E HA 0.032 4.287 4.350 -0.160 0.000 0.193 167 E C 2.454 179.019 176.600 -0.058 0.000 0.950 167 E CA 0.408 56.781 56.400 -0.044 0.000 0.849 167 E CB -0.044 29.611 29.700 -0.075 0.000 0.827 167 E HN 0.345 nan 8.360 nan 0.000 0.465 168 c N 1.005 119.523 118.600 -0.135 0.000 2.411 168 c HA -0.148 4.326 4.570 -0.160 0.000 0.279 168 c C 2.688 176.738 174.090 -0.067 0.000 1.288 168 c CA 0.319 56.570 56.329 -0.131 0.000 1.764 168 c CB -0.864 41.505 42.510 -0.235 0.000 1.974 168 c HN 0.596 nan 8.230 nan 0.000 0.498 169 c N -0.248 118.331 118.600 -0.035 0.000 2.449 169 c HA 0.022 4.496 4.570 -0.160 0.000 0.283 169 c C 2.667 176.834 174.090 0.129 0.000 1.453 169 c CA 1.496 57.860 56.329 0.059 0.000 1.779 169 c CB -1.872 40.674 42.510 0.061 0.000 1.779 169 c HN 0.818 nan 8.230 nan 0.000 0.546 170 Q N -0.586 119.271 119.800 0.095 0.000 2.172 170 Q HA 0.698 4.942 4.340 -0.160 0.000 0.217 170 Q C 0.720 176.741 176.000 0.036 0.000 0.832 170 Q CA 0.683 56.535 55.803 0.082 0.000 1.010 170 Q CB -0.174 28.617 28.738 0.088 0.000 1.133 170 Q HN 0.690 nan 8.270 nan 0.000 0.489 171 A N 0.042 122.872 122.820 0.018 0.000 2.768 171 A HA 0.856 5.080 4.320 -0.160 0.000 0.239 171 A C 1.620 179.206 177.584 0.004 0.000 1.794 171 A CA 0.672 52.709 52.037 0.000 0.000 0.853 171 A CB -0.240 18.748 19.000 -0.020 0.000 1.725 171 A HN 1.105 nan 8.150 nan 0.000 0.648 172 A N -2.434 120.384 122.820 -0.003 0.000 2.026 172 A HA 0.368 4.592 4.320 -0.160 0.000 0.198 172 A C 0.314 177.897 177.584 -0.003 0.000 1.390 172 A CA 1.061 53.097 52.037 -0.001 0.000 0.915 172 A CB 0.311 19.308 19.000 -0.004 0.000 0.974 172 A HN 0.561 nan 8.150 nan 0.000 0.477 173 D N -0.283 120.111 120.400 -0.010 0.000 2.443 173 D HA 0.469 5.013 4.640 -0.160 0.000 0.281 173 D C 1.181 177.468 176.300 -0.022 0.000 1.210 173 D CA 0.573 54.565 54.000 -0.012 0.000 0.875 173 D CB 0.889 41.681 40.800 -0.014 0.000 1.125 173 D HN 0.179 nan 8.370 nan 0.000 0.503 174 K N 1.612 122.001 120.400 -0.018 0.000 2.001 174 K HA -0.234 3.990 4.320 -0.160 0.000 0.223 174 K C 2.058 178.626 176.600 -0.053 0.000 1.055 174 K CA 2.312 58.578 56.287 -0.034 0.000 0.965 174 K CB -1.373 31.120 32.500 -0.010 0.000 0.730 174 K HN 0.472 nan 8.250 nan 0.000 0.449 175 A N 0.896 123.696 122.820 -0.033 0.000 1.940 175 A HA 0.023 4.247 4.320 -0.160 0.000 0.221 175 A C 2.807 180.362 177.584 -0.048 0.000 1.190 175 A CA 3.282 55.297 52.037 -0.036 0.000 0.647 175 A CB -1.166 17.826 19.000 -0.014 0.000 0.821 175 A HN 1.362 nan 8.150 nan 0.000 0.457 176 A N -1.380 121.416 122.820 -0.040 0.000 1.877 176 A HA -0.219 4.005 4.320 -0.160 0.000 0.216 176 A C 2.500 180.049 177.584 -0.058 0.000 1.186 176 A CA 1.914 53.927 52.037 -0.040 0.000 0.620 176 A CB -1.398 17.584 19.000 -0.030 0.000 0.822 176 A HN 1.053 nan 8.150 nan 0.000 0.443 177 c N -1.320 117.237 118.600 -0.072 0.000 2.475 177 c HA 0.276 4.750 4.570 -0.160 0.000 0.279 177 c C 2.846 176.850 174.090 -0.144 0.000 1.322 177 c CA 1.254 57.526 56.329 -0.094 0.000 1.734 177 c CB -1.474 40.982 42.510 -0.089 0.000 2.005 177 c HN 0.654 nan 8.230 nan 0.000 0.495 178 L N 0.984 122.104 121.223 -0.173 0.000 1.960 178 L HA 0.160 4.404 4.340 -0.160 0.000 0.209 178 L C 2.588 179.337 176.870 -0.201 0.000 1.090 178 L CA 2.156 56.835 54.840 -0.268 0.000 0.759 178 L CB -1.815 40.059 42.059 -0.308 0.000 0.892 178 L HN 0.449 nan 8.230 nan 0.000 0.436 179 L N -0.442 120.701 121.223 -0.133 0.000 2.184 179 L HA -0.308 3.937 4.340 -0.160 0.000 0.236 179 L C 0.860 177.689 176.870 -0.068 0.000 1.120 179 L CA 3.231 58.024 54.840 -0.079 0.000 0.844 179 L CB -2.424 39.609 42.059 -0.044 0.000 0.932 179 L HN 0.358 nan 8.230 nan 0.000 0.450 180 P HA -0.182 nan 4.420 nan 0.000 0.208 180 P C 1.545 178.813 177.300 -0.054 0.000 1.189 180 P CA 1.472 64.543 63.100 -0.049 0.000 0.931 180 P CB -0.127 31.543 31.700 -0.051 0.000 0.783 181 K N -0.613 119.734 120.400 -0.089 0.000 2.173 181 K HA -0.173 4.051 4.320 -0.160 0.000 0.207 181 K C 2.079 178.632 176.600 -0.079 0.000 1.046 181 K CA 1.289 57.518 56.287 -0.097 0.000 0.929 181 K CB -0.849 31.551 32.500 -0.166 0.000 0.720 181 K HN 0.204 nan 8.250 nan 0.000 0.453 182 L N 0.666 121.827 121.223 -0.102 0.000 2.179 182 L HA -0.141 4.103 4.340 -0.160 0.000 0.208 182 L C 1.939 178.833 176.870 0.040 0.000 1.096 182 L CA 0.841 55.658 54.840 -0.039 0.000 0.779 182 L CB -0.270 41.744 42.059 -0.074 0.000 0.922 182 L HN 0.192 nan 8.230 nan 0.000 0.443 183 D N -0.012 120.401 120.400 0.022 0.000 2.103 183 D HA -0.212 4.332 4.640 -0.160 0.000 0.199 183 D C 1.907 178.245 176.300 0.063 0.000 0.978 183 D CA 1.131 55.158 54.000 0.045 0.000 0.829 183 D CB 0.097 40.913 40.800 0.027 0.000 0.981 183 D HN 0.361 nan 8.370 nan 0.000 0.464 184 E N 0.765 120.994 120.200 0.049 0.000 2.171 184 E HA -0.181 4.073 4.350 -0.160 0.000 0.197 184 E C 2.241 178.912 176.600 0.118 0.000 0.997 184 E CA 0.722 57.163 56.400 0.068 0.000 0.810 184 E CB -0.082 29.643 29.700 0.043 0.000 0.738 184 E HN 0.238 nan 8.360 nan 0.000 0.467 185 L N 0.568 121.871 121.223 0.133 0.000 2.131 185 L HA -0.080 4.164 4.340 -0.160 0.000 0.206 185 L C 2.873 179.877 176.870 0.225 0.000 1.087 185 L CA 1.214 56.191 54.840 0.227 0.000 0.767 185 L CB -0.405 41.797 42.059 0.237 0.000 0.917 185 L HN 0.221 nan 8.230 nan 0.000 0.441 186 R N -0.432 120.166 120.500 0.164 0.000 2.148 186 R HA -0.138 4.106 4.340 -0.160 0.000 0.227 186 R C 1.270 177.636 176.300 0.110 0.000 1.103 186 R CA 1.431 57.611 56.100 0.133 0.000 0.983 186 R CB -0.458 29.912 30.300 0.116 0.000 0.874 186 R HN 0.289 nan 8.270 nan 0.000 0.451 187 D N 1.396 121.865 120.400 0.115 0.000 2.087 187 D HA -0.168 4.376 4.640 -0.160 0.000 0.201 187 D C 1.722 178.095 176.300 0.122 0.000 0.980 187 D CA 1.336 55.396 54.000 0.101 0.000 0.849 187 D CB -0.453 40.400 40.800 0.088 0.000 1.001 187 D HN 0.363 nan 8.370 nan 0.000 0.452 188 E N 0.321 120.632 120.200 0.184 0.000 2.208 188 E HA -0.187 4.067 4.350 -0.160 0.000 0.202 188 E C 1.952 178.733 176.600 0.302 0.000 1.014 188 E CA 1.527 58.095 56.400 0.280 0.000 0.819 188 E CB -0.258 29.676 29.700 0.390 0.000 0.735 188 E HN 0.282 nan 8.360 nan 0.000 0.469 189 G N -0.343 108.553 108.800 0.160 0.000 2.421 189 G HA2 -0.212 3.652 3.960 -0.160 0.000 0.217 189 G HA3 -0.212 3.652 3.960 -0.160 0.000 0.217 189 G C 1.733 176.529 174.900 -0.173 0.000 1.143 189 G CA 0.538 45.551 45.100 -0.144 0.000 0.784 189 G HN 0.077 nan 8.290 nan 0.000 0.541 190 K N 0.671 121.023 120.400 -0.080 0.000 2.057 190 K HA 0.231 4.455 4.320 -0.160 0.000 0.206 190 K C 3.087 179.628 176.600 -0.098 0.000 1.050 190 K CA 1.103 57.328 56.287 -0.104 0.000 0.935 190 K CB -0.781 31.730 32.500 0.018 0.000 0.715 190 K HN 0.445 nan 8.250 nan 0.000 0.439 191 A N 0.631 123.443 122.820 -0.013 0.000 1.851 191 A HA -0.212 4.012 4.320 -0.160 0.000 0.216 191 A C 2.335 179.888 177.584 -0.051 0.000 1.195 191 A CA 2.358 54.410 52.037 0.024 0.000 0.622 191 A CB -1.361 17.685 19.000 0.077 0.000 0.831 191 A HN 0.433 nan 8.150 nan 0.000 0.444 192 S N -0.576 115.097 115.700 -0.044 0.000 2.389 192 S HA -0.237 4.137 4.470 -0.160 0.000 0.231 192 S C 2.345 176.710 174.600 -0.391 0.000 1.052 192 S CA 2.351 60.487 58.200 -0.107 0.000 1.053 192 S CB -0.558 62.674 63.200 0.053 0.000 0.886 192 S HN 0.721 nan 8.310 nan 0.000 0.456 193 S N 0.396 115.719 115.700 -0.629 0.000 2.368 193 S HA -0.023 4.351 4.470 -0.160 0.000 0.225 193 S C 2.046 176.462 174.600 -0.307 0.000 1.030 193 S CA 1.493 59.292 58.200 -0.668 0.000 0.999 193 S CB -0.780 62.000 63.200 -0.700 0.000 0.844 193 S HN 0.710 nan 8.310 nan 0.000 0.459 194 A N 1.398 124.093 122.820 -0.208 0.000 1.845 194 A HA -0.080 4.144 4.320 -0.160 0.000 0.215 194 A C 2.132 179.612 177.584 -0.173 0.000 1.195 194 A CA 1.906 53.854 52.037 -0.148 0.000 0.616 194 A CB -0.936 18.008 19.000 -0.094 0.000 0.832 194 A HN 0.618 nan 8.150 nan 0.000 0.443 195 K N -1.126 119.183 120.400 -0.152 0.000 2.034 195 K HA -0.312 3.912 4.320 -0.160 0.000 0.214 195 K C 2.352 178.806 176.600 -0.244 0.000 1.051 195 K CA 2.208 58.395 56.287 -0.168 0.000 0.931 195 K CB -0.162 32.275 32.500 -0.104 0.000 0.715 195 K HN 0.461 nan 8.250 nan 0.000 0.446 196 Q N 0.386 120.039 119.800 -0.245 0.000 2.167 196 Q HA -0.130 4.114 4.340 -0.160 0.000 0.202 196 Q C 1.866 177.734 176.000 -0.221 0.000 0.970 196 Q CA 1.417 57.062 55.803 -0.263 0.000 0.855 196 Q CB -0.089 28.524 28.738 -0.208 0.000 0.911 196 Q HN 0.146 nan 8.270 nan 0.000 0.438 197 R N -0.310 120.065 120.500 -0.208 0.000 2.081 197 R HA -0.100 4.144 4.340 -0.160 0.000 0.235 197 R C 1.879 178.022 176.300 -0.261 0.000 1.131 197 R CA 1.226 57.179 56.100 -0.245 0.000 0.960 197 R CB -0.907 29.256 30.300 -0.229 0.000 0.856 197 R HN 0.404 nan 8.270 nan 0.000 0.436 198 L N 1.036 122.110 121.223 -0.248 0.000 1.989 198 L HA -0.150 4.094 4.340 -0.160 0.000 0.211 198 L C 1.801 178.523 176.870 -0.247 0.000 1.071 198 L CA 2.026 56.716 54.840 -0.249 0.000 0.749 198 L CB -0.763 41.116 42.059 -0.301 0.000 0.890 198 L HN 0.145 nan 8.230 nan 0.000 0.431 199 K N -1.376 118.844 120.400 -0.300 0.000 2.074 199 K HA -0.224 4.001 4.320 -0.160 0.000 0.209 199 K C 2.114 178.630 176.600 -0.140 0.000 1.048 199 K CA 2.054 58.200 56.287 -0.234 0.000 0.926 199 K CB -0.427 31.846 32.500 -0.378 0.000 0.713 199 K HN 0.499 nan 8.250 nan 0.000 0.444 200 c N -0.260 118.245 118.600 -0.158 0.000 2.450 200 c HA 0.020 4.494 4.570 -0.160 0.000 0.279 200 c C 2.749 176.781 174.090 -0.097 0.000 1.335 200 c CA 0.474 56.746 56.329 -0.095 0.000 1.749 200 c CB -0.802 41.682 42.510 -0.043 0.000 1.963 200 c HN 0.556 nan 8.230 nan 0.000 0.501 201 A N 0.826 123.562 122.820 -0.139 0.000 1.858 201 A HA -0.147 4.077 4.320 -0.160 0.000 0.216 201 A C 2.263 179.859 177.584 0.019 0.000 1.190 201 A CA 2.321 54.300 52.037 -0.098 0.000 0.617 201 A CB -0.944 17.997 19.000 -0.098 0.000 0.827 201 A HN 0.529 nan 8.150 nan 0.000 0.443 202 S N 0.099 115.852 115.700 0.089 0.000 2.359 202 S HA -0.201 4.173 4.470 -0.160 0.000 0.222 202 S C 1.888 176.618 174.600 0.217 0.000 1.038 202 S CA 1.737 60.089 58.200 0.253 0.000 1.051 202 S CB -0.676 62.621 63.200 0.162 0.000 0.944 202 S HN 0.474 nan 8.310 nan 0.000 0.433 203 L N 1.166 122.467 121.223 0.130 0.000 1.990 203 L HA -0.266 3.978 4.340 -0.160 0.000 0.213 203 L C 3.376 180.265 176.870 0.032 0.000 1.072 203 L CA 2.097 56.976 54.840 0.066 0.000 0.755 203 L CB -1.267 40.753 42.059 -0.065 0.000 0.889 203 L HN 0.507 nan 8.230 nan 0.000 0.432 204 Q N 0.164 119.962 119.800 -0.003 0.000 2.030 204 Q HA -0.266 3.978 4.340 -0.160 0.000 0.204 204 Q C 2.384 178.325 176.000 -0.098 0.000 0.986 204 Q CA 2.825 58.611 55.803 -0.028 0.000 0.843 204 Q CB -1.000 27.720 28.738 -0.029 0.000 0.904 204 Q HN 0.598 nan 8.270 nan 0.000 0.420 205 K N -1.040 119.236 120.400 -0.206 0.000 2.242 205 K HA 0.342 4.566 4.320 -0.160 0.000 0.200 205 K C 1.663 177.908 176.600 -0.592 0.000 1.050 205 K CA 1.004 57.015 56.287 -0.461 0.000 0.981 205 K CB -0.029 32.035 32.500 -0.726 0.000 0.795 205 K HN 0.584 nan 8.250 nan 0.000 0.477 206 F N -0.123 119.837 119.950 0.018 0.000 2.731 206 F HA 0.434 4.859 4.527 -0.171 0.000 0.298 206 F C 1.302 177.131 175.800 0.049 0.000 1.106 206 F CA 0.083 58.102 58.000 0.031 0.000 1.329 206 F CB 0.758 39.776 39.000 0.030 0.000 1.100 206 F HN 0.458 nan 8.300 nan 0.000 0.592 207 G N 1.193 110.089 108.800 0.159 0.000 2.663 207 G HA2 -0.198 3.666 3.960 -0.160 0.000 0.686 207 G HA3 -0.198 3.666 3.960 -0.160 0.000 0.686 207 G C 0.467 175.473 174.900 0.177 0.000 1.288 207 G CA -0.179 45.002 45.100 0.135 0.000 0.836 207 G HN 0.392 nan 8.290 nan 0.000 0.584 208 E N -0.581 119.708 120.200 0.148 0.000 2.285 208 E HA 0.016 4.270 4.350 -0.160 0.000 0.194 208 E C 2.293 179.026 176.600 0.221 0.000 0.997 208 E CA 1.171 57.688 56.400 0.194 0.000 0.845 208 E CB 0.002 29.780 29.700 0.129 0.000 0.782 208 E HN 0.627 nan 8.360 nan 0.000 0.491 209 R N 0.574 121.176 120.500 0.169 0.000 2.096 209 R HA 0.012 4.256 4.340 -0.160 0.000 0.235 209 R C 2.230 178.628 176.300 0.163 0.000 1.127 209 R CA 1.449 57.640 56.100 0.152 0.000 0.968 209 R CB -1.175 29.201 30.300 0.126 0.000 0.861 209 R HN 0.517 nan 8.270 nan 0.000 0.440 210 A N -0.767 122.164 122.820 0.185 0.000 1.929 210 A HA 0.062 4.286 4.320 -0.160 0.000 0.216 210 A C 2.058 179.762 177.584 0.200 0.000 1.176 210 A CA 1.319 53.458 52.037 0.171 0.000 0.628 210 A CB -0.696 18.422 19.000 0.196 0.000 0.816 210 A HN 0.638 nan 8.150 nan 0.000 0.444 211 F N 0.686 120.720 119.950 0.140 0.000 2.186 211 F HA -0.071 4.350 4.527 -0.177 0.000 0.299 211 F C 2.047 177.978 175.800 0.218 0.000 1.090 211 F CA 1.845 59.943 58.000 0.164 0.000 1.307 211 F CB -0.099 38.971 39.000 0.118 0.000 1.019 211 F HN 0.098 nan 8.300 nan 0.000 0.489 212 K N 0.338 120.870 120.400 0.220 0.000 1.985 212 K HA -0.164 4.060 4.320 -0.160 0.000 0.210 212 K C 2.378 178.984 176.600 0.011 0.000 1.047 212 K CA 1.405 57.766 56.287 0.123 0.000 0.932 212 K CB -0.756 31.844 32.500 0.168 0.000 0.716 212 K HN 0.312 nan 8.250 nan 0.000 0.439 213 A N 0.870 123.719 122.820 0.048 0.000 1.903 213 A HA -0.251 3.973 4.320 -0.160 0.000 0.219 213 A C 1.952 179.486 177.584 -0.083 0.000 1.191 213 A CA 1.935 53.977 52.037 0.009 0.000 0.638 213 A CB -1.189 17.833 19.000 0.037 0.000 0.823 213 A HN 0.648 nan 8.150 nan 0.000 0.451 214 W N 0.400 121.577 121.300 -0.204 0.000 2.318 214 W HA -0.185 4.406 4.660 -0.114 0.000 0.313 214 W C 2.554 178.895 176.519 -0.297 0.000 1.221 214 W CA 2.554 59.736 57.345 -0.272 0.000 1.266 214 W CB -0.396 28.847 29.460 -0.362 0.000 1.150 214 W HN 0.387 nan 8.180 nan 0.000 0.496 215 A N -0.370 122.156 122.820 -0.489 0.000 1.873 215 A HA -0.160 4.064 4.320 -0.160 0.000 0.215 215 A C 2.060 179.413 177.584 -0.385 0.000 1.186 215 A CA 2.466 54.194 52.037 -0.515 0.000 0.616 215 A CB -1.310 17.544 19.000 -0.245 0.000 0.823 215 A HN 0.166 nan 8.150 nan 0.000 0.442 216 V N 0.156 119.941 119.914 -0.215 0.000 2.220 216 V HA -0.347 3.677 4.120 -0.160 0.000 0.250 216 V C 3.076 179.070 176.094 -0.167 0.000 1.056 216 V CA 2.396 64.635 62.300 -0.102 0.000 1.016 216 V CB -1.563 30.269 31.823 0.016 0.000 0.639 216 V HN 0.642 nan 8.190 nan 0.000 0.446 217 A N 0.147 122.815 122.820 -0.253 0.000 1.873 217 A HA -0.320 3.904 4.320 -0.160 0.000 0.218 217 A C 2.297 179.641 177.584 -0.400 0.000 1.193 217 A CA 2.615 54.474 52.037 -0.297 0.000 0.629 217 A CB -0.672 18.130 19.000 -0.330 0.000 0.826 217 A HN 0.466 nan 8.150 nan 0.000 0.447 218 R N 0.121 120.222 120.500 -0.666 0.000 2.094 218 R HA -0.087 4.157 4.340 -0.160 0.000 0.239 218 R C 1.972 177.975 176.300 -0.495 0.000 1.137 218 R CA 2.018 57.694 56.100 -0.705 0.000 0.943 218 R CB -1.044 28.498 30.300 -1.264 0.000 0.850 218 R HN 0.555 nan 8.270 nan 0.000 0.433 219 L N -0.278 120.687 121.223 -0.431 0.000 2.017 219 L HA -0.146 4.098 4.340 -0.160 0.000 0.208 219 L C 2.303 179.018 176.870 -0.258 0.000 1.073 219 L CA 1.751 56.361 54.840 -0.383 0.000 0.745 219 L CB -0.619 41.337 42.059 -0.172 0.000 0.894 219 L HN 0.196 nan 8.230 nan 0.000 0.432 220 S N -0.459 115.190 115.700 -0.085 0.000 2.407 220 S HA -0.283 4.091 4.470 -0.160 0.000 0.235 220 S C 1.908 176.464 174.600 -0.073 0.000 1.036 220 S CA 1.448 59.681 58.200 0.056 0.000 1.013 220 S CB -0.311 62.963 63.200 0.123 0.000 0.820 220 S HN 0.472 nan 8.310 nan 0.000 0.476 221 Q N 0.364 120.055 119.800 -0.181 0.000 2.049 221 Q HA 0.018 4.262 4.340 -0.160 0.000 0.198 221 Q C 2.518 178.405 176.000 -0.188 0.000 0.971 221 Q CA 0.876 56.567 55.803 -0.186 0.000 0.833 221 Q CB -0.135 28.476 28.738 -0.211 0.000 0.896 221 Q HN 0.412 nan 8.270 nan 0.000 0.434 222 R N -0.256 120.048 120.500 -0.326 0.000 2.081 222 R HA -0.085 4.159 4.340 -0.160 0.000 0.235 222 R C -0.028 176.164 176.300 -0.179 0.000 1.131 222 R CA 0.934 56.770 56.100 -0.440 0.000 0.960 222 R CB 0.242 29.969 30.300 -0.954 0.000 0.856 222 R HN 0.071 nan 8.270 nan 0.000 0.436 223 F N -0.070 119.865 119.950 -0.025 0.000 2.389 223 F HA 0.365 4.799 4.527 -0.156 0.000 0.327 223 F C -1.927 173.890 175.800 0.028 0.000 1.204 223 F CA -3.365 54.636 58.000 0.001 0.000 1.209 223 F CB 1.131 40.140 39.000 0.015 0.000 1.460 223 F HN -0.111 nan 8.300 nan 0.000 0.537 224 P HA -0.170 nan 4.420 nan 0.000 0.215 224 P C 1.835 179.199 177.300 0.106 0.000 1.153 224 P CA 1.502 64.643 63.100 0.067 0.000 0.853 224 P CB 0.293 31.991 31.700 -0.002 0.000 0.788 225 K N -0.531 119.930 120.400 0.102 0.000 2.097 225 K HA 0.121 4.345 4.320 -0.160 0.000 0.205 225 K C 1.421 178.089 176.600 0.114 0.000 1.050 225 K CA 0.870 57.205 56.287 0.081 0.000 0.938 225 K CB -1.504 31.019 32.500 0.038 0.000 0.718 225 K HN 0.288 nan 8.250 nan 0.000 0.442 226 A N 1.654 124.557 122.820 0.139 0.000 2.547 226 A HA 0.063 4.287 4.320 -0.160 0.000 0.233 226 A C 0.124 177.818 177.584 0.184 0.000 1.067 226 A CA 0.228 52.337 52.037 0.121 0.000 0.763 226 A CB -0.043 19.043 19.000 0.143 0.000 1.007 226 A HN 0.518 nan 8.150 nan 0.000 0.506 227 E N -0.022 120.225 120.200 0.078 0.000 2.214 227 E HA 0.333 4.587 4.350 -0.160 0.000 0.274 227 E C 0.239 176.717 176.600 -0.204 0.000 0.977 227 E CA -0.607 55.826 56.400 0.054 0.000 0.827 227 E CB 0.896 30.627 29.700 0.051 0.000 1.130 227 E HN 0.590 nan 8.360 nan 0.000 0.394 228 F N 2.806 122.355 119.950 -0.668 0.000 2.082 228 F HA -0.344 4.087 4.527 -0.161 0.000 0.298 228 F C 1.924 177.510 175.800 -0.358 0.000 1.091 228 F CA 2.349 59.807 58.000 -0.904 0.000 1.230 228 F CB -0.329 38.277 39.000 -0.656 0.000 0.983 228 F HN 0.603 nan 8.300 nan 0.000 0.485 229 A N -0.726 121.905 122.820 -0.314 0.000 1.972 229 A HA -0.202 4.022 4.320 -0.160 0.000 0.219 229 A C 2.069 179.496 177.584 -0.261 0.000 1.169 229 A CA 1.770 53.631 52.037 -0.294 0.000 0.635 229 A CB -0.840 18.114 19.000 -0.077 0.000 0.810 229 A HN 0.514 nan 8.150 nan 0.000 0.446 230 E N -0.034 120.058 120.200 -0.180 0.000 2.015 230 E HA -0.102 4.152 4.350 -0.160 0.000 0.191 230 E C 1.860 178.394 176.600 -0.110 0.000 0.991 230 E CA 1.556 57.904 56.400 -0.087 0.000 0.802 230 E CB -0.474 29.207 29.700 -0.031 0.000 0.759 230 E HN 0.206 nan 8.360 nan 0.000 0.447 231 V N 0.706 120.522 119.914 -0.164 0.000 2.220 231 V HA -0.364 3.660 4.120 -0.160 0.000 0.250 231 V C 2.370 178.349 176.094 -0.191 0.000 1.056 231 V CA 2.263 64.492 62.300 -0.119 0.000 1.016 231 V CB -1.085 30.654 31.823 -0.139 0.000 0.639 231 V HN 0.302 nan 8.190 nan 0.000 0.446 232 S N -0.198 115.251 115.700 -0.417 0.000 2.409 232 S HA -0.357 4.017 4.470 -0.160 0.000 0.237 232 S C 2.265 176.757 174.600 -0.181 0.000 1.060 232 S CA 2.500 60.482 58.200 -0.364 0.000 1.052 232 S CB -0.725 62.132 63.200 -0.572 0.000 0.871 232 S HN 0.799 nan 8.310 nan 0.000 0.465 233 K N 1.298 121.602 120.400 -0.159 0.000 2.025 233 K HA 0.111 4.335 4.320 -0.160 0.000 0.207 233 K C 2.045 178.596 176.600 -0.081 0.000 1.049 233 K CA 1.531 57.749 56.287 -0.115 0.000 0.933 233 K CB -1.310 31.123 32.500 -0.111 0.000 0.714 233 K HN 0.428 nan 8.250 nan 0.000 0.438 234 L N 0.590 121.796 121.223 -0.028 0.000 2.017 234 L HA -0.180 4.064 4.340 -0.160 0.000 0.208 234 L C 2.658 179.559 176.870 0.052 0.000 1.073 234 L CA 1.172 56.035 54.840 0.039 0.000 0.745 234 L CB -0.621 41.511 42.059 0.122 0.000 0.894 234 L HN 0.216 nan 8.230 nan 0.000 0.432 235 V N -0.359 119.573 119.914 0.029 0.000 2.332 235 V HA -0.299 3.725 4.120 -0.160 0.000 0.248 235 V C 2.561 178.716 176.094 0.102 0.000 1.055 235 V CA 2.405 64.743 62.300 0.065 0.000 1.038 235 V CB -0.980 30.851 31.823 0.013 0.000 0.651 235 V HN 0.529 nan 8.190 nan 0.000 0.450 236 T N -0.584 113.994 114.554 0.040 0.000 2.788 236 T HA -0.185 4.069 4.350 -0.160 0.000 0.268 236 T C 1.592 176.321 174.700 0.048 0.000 1.044 236 T CA 1.641 63.767 62.100 0.043 0.000 1.139 236 T CB -0.314 68.549 68.868 -0.007 0.000 0.867 236 T HN 0.481 nan 8.240 nan 0.000 0.454 237 D N 0.917 121.332 120.400 0.025 0.000 2.085 237 D HA 0.012 4.556 4.640 -0.160 0.000 0.199 237 D C 2.127 178.466 176.300 0.064 0.000 0.981 237 D CA 0.425 54.434 54.000 0.015 0.000 0.834 237 D CB -0.695 40.089 40.800 -0.027 0.000 0.992 237 D HN 0.082 nan 8.370 nan 0.000 0.457 238 L N 1.309 122.604 121.223 0.120 0.000 2.030 238 L HA -0.270 3.974 4.340 -0.160 0.000 0.222 238 L C 2.244 179.261 176.870 0.245 0.000 1.082 238 L CA 1.992 56.955 54.840 0.205 0.000 0.785 238 L CB -1.270 40.980 42.059 0.318 0.000 0.895 238 L HN 0.038 nan 8.230 nan 0.000 0.439 239 T N -0.274 114.469 114.554 0.316 0.000 2.607 239 T HA -0.302 3.952 4.350 -0.160 0.000 0.267 239 T C 2.073 176.760 174.700 -0.022 0.000 1.049 239 T CA 2.824 65.022 62.100 0.163 0.000 1.162 239 T CB -0.601 68.408 68.868 0.234 0.000 0.863 239 T HN 0.588 nan 8.240 nan 0.000 0.424 240 K N 1.208 121.617 120.400 0.015 0.000 2.044 240 K HA -0.113 4.111 4.320 -0.160 0.000 0.210 240 K C 2.489 179.072 176.600 -0.028 0.000 1.049 240 K CA 1.815 58.093 56.287 -0.014 0.000 0.927 240 K CB -1.548 30.949 32.500 -0.005 0.000 0.713 240 K HN 0.308 nan 8.250 nan 0.000 0.443 241 V N 1.191 121.086 119.914 -0.031 0.000 2.217 241 V HA -0.354 3.670 4.120 -0.160 0.000 0.248 241 V C 2.502 178.559 176.094 -0.061 0.000 1.050 241 V CA 2.209 64.469 62.300 -0.067 0.000 1.007 241 V CB -0.707 31.034 31.823 -0.137 0.000 0.639 241 V HN 0.758 nan 8.190 nan 0.000 0.452 242 H N 0.001 119.064 119.070 -0.012 0.000 2.422 242 H HA -0.131 4.338 4.556 -0.145 0.000 0.298 242 H C 2.445 177.679 175.328 -0.156 0.000 1.098 242 H CA 1.968 57.950 56.048 -0.110 0.000 1.315 242 H CB -0.699 28.869 29.762 -0.324 0.000 1.382 242 H HN 0.463 nan 8.280 nan 0.000 0.523 243 T N 0.839 115.344 114.554 -0.082 0.000 2.759 243 T HA -0.122 4.132 4.350 -0.160 0.000 0.269 243 T C 1.861 176.570 174.700 0.015 0.000 1.042 243 T CA 1.387 63.440 62.100 -0.078 0.000 1.140 243 T CB 0.051 68.866 68.868 -0.089 0.000 0.864 243 T HN 0.553 nan 8.240 nan 0.000 0.455 244 E N 0.107 120.324 120.200 0.028 0.000 2.021 244 E HA -0.055 4.199 4.350 -0.160 0.000 0.189 244 E C 2.577 179.230 176.600 0.089 0.000 0.980 244 E CA 0.872 57.309 56.400 0.063 0.000 0.803 244 E CB -0.365 29.348 29.700 0.023 0.000 0.766 244 E HN 0.363 nan 8.360 nan 0.000 0.449 245 c N 0.951 119.609 118.600 0.097 0.000 2.376 245 c HA -0.232 4.242 4.570 -0.160 0.000 0.275 245 c C 3.015 177.167 174.090 0.104 0.000 1.200 245 c CA 0.783 57.184 56.329 0.120 0.000 1.756 245 c CB -0.856 41.820 42.510 0.276 0.000 2.050 245 c HN 0.623 nan 8.230 nan 0.000 0.460 246 c N -1.652 117.030 118.600 0.137 0.000 2.413 246 c HA -0.144 4.330 4.570 -0.160 0.000 0.277 246 c C 2.407 176.573 174.090 0.126 0.000 1.265 246 c CA 1.473 57.889 56.329 0.144 0.000 1.752 246 c CB -1.891 40.696 42.510 0.127 0.000 1.998 246 c HN 0.762 nan 8.230 nan 0.000 0.489 247 H N -0.225 118.862 119.070 0.029 0.000 2.556 247 H HA 0.237 4.695 4.556 -0.162 0.000 0.268 247 H C 1.653 177.004 175.328 0.038 0.000 0.996 247 H CA 1.048 57.117 56.048 0.035 0.000 1.157 247 H CB -0.310 29.478 29.762 0.042 0.000 1.355 247 H HN 0.478 nan 8.280 nan 0.000 0.597 248 G N 0.036 108.820 108.800 -0.027 0.000 2.194 248 G HA2 -0.237 3.627 3.960 -0.160 0.000 0.236 248 G HA3 -0.237 3.627 3.960 -0.160 0.000 0.236 248 G C 0.025 174.880 174.900 -0.075 0.000 0.987 248 G CA 0.155 45.185 45.100 -0.118 0.000 0.635 248 G HN 0.516 nan 8.290 nan 0.000 0.520 249 D N 1.949 122.356 120.400 0.012 0.000 2.801 249 D HA 0.309 4.853 4.640 -0.160 0.000 0.232 249 D C 2.144 178.385 176.300 -0.099 0.000 1.128 249 D CA -0.219 53.746 54.000 -0.057 0.000 1.003 249 D CB 0.044 40.853 40.800 0.014 0.000 1.110 249 D HN 0.385 nan 8.370 nan 0.000 0.477 250 L N 0.361 121.490 121.223 -0.156 0.000 1.990 250 L HA -0.292 3.952 4.340 -0.160 0.000 0.213 250 L C 3.231 180.027 176.870 -0.124 0.000 1.072 250 L CA 1.394 56.154 54.840 -0.134 0.000 0.755 250 L CB -1.220 40.739 42.059 -0.167 0.000 0.889 250 L HN 0.289 nan 8.230 nan 0.000 0.432 251 L N 0.529 121.659 121.223 -0.155 0.000 1.963 251 L HA -0.250 3.994 4.340 -0.160 0.000 0.220 251 L C 2.804 179.624 176.870 -0.082 0.000 1.076 251 L CA 2.710 57.485 54.840 -0.109 0.000 0.772 251 L CB -1.798 40.210 42.059 -0.085 0.000 0.892 251 L HN 0.525 nan 8.230 nan 0.000 0.435 252 E N -0.265 119.881 120.200 -0.090 0.000 2.160 252 E HA -0.255 3.999 4.350 -0.160 0.000 0.195 252 E C 2.434 178.997 176.600 -0.061 0.000 0.991 252 E CA 1.642 57.992 56.400 -0.084 0.000 0.810 252 E CB -1.517 28.135 29.700 -0.080 0.000 0.742 252 E HN 0.778 nan 8.360 nan 0.000 0.466 253 c N 1.540 120.107 118.600 -0.054 0.000 2.429 253 c HA 0.135 4.609 4.570 -0.160 0.000 0.277 253 c C 3.049 177.105 174.090 -0.057 0.000 1.262 253 c CA 1.292 57.599 56.329 -0.038 0.000 1.733 253 c CB -1.064 41.439 42.510 -0.012 0.000 2.010 253 c HN 0.545 nan 8.230 nan 0.000 0.483 254 A N -0.056 122.721 122.820 -0.072 0.000 1.902 254 A HA -0.144 4.080 4.320 -0.160 0.000 0.217 254 A C 2.040 179.598 177.584 -0.043 0.000 1.181 254 A CA 2.143 54.136 52.037 -0.074 0.000 0.623 254 A CB -0.833 18.126 19.000 -0.068 0.000 0.818 254 A HN 0.687 nan 8.150 nan 0.000 0.443 255 D N 0.168 120.545 120.400 -0.039 0.000 2.096 255 D HA -0.160 4.384 4.640 -0.160 0.000 0.200 255 D C 1.374 177.666 176.300 -0.013 0.000 0.980 255 D CA 1.435 55.421 54.000 -0.023 0.000 0.860 255 D CB -0.442 40.326 40.800 -0.053 0.000 1.005 255 D HN 0.344 nan 8.370 nan 0.000 0.449 256 D N 0.226 120.613 120.400 -0.022 0.000 2.248 256 D HA -0.248 4.296 4.640 -0.160 0.000 0.191 256 D C 2.100 178.400 176.300 -0.000 0.000 1.013 256 D CA 0.923 54.916 54.000 -0.011 0.000 0.883 256 D CB -0.274 40.515 40.800 -0.019 0.000 0.915 256 D HN 0.288 nan 8.370 nan 0.000 0.448 257 R N 0.692 121.187 120.500 -0.008 0.000 2.081 257 R HA -0.129 4.115 4.340 -0.160 0.000 0.235 257 R C 2.266 178.582 176.300 0.026 0.000 1.131 257 R CA 1.510 57.613 56.100 0.005 0.000 0.960 257 R CB -0.142 30.143 30.300 -0.026 0.000 0.856 257 R HN 0.138 nan 8.270 nan 0.000 0.436 258 A N 1.434 124.267 122.820 0.020 0.000 1.858 258 A HA -0.193 4.031 4.320 -0.160 0.000 0.216 258 A C 1.642 179.257 177.584 0.052 0.000 1.190 258 A CA 1.912 53.971 52.037 0.036 0.000 0.617 258 A CB -0.663 18.357 19.000 0.033 0.000 0.827 258 A HN 0.408 nan 8.150 nan 0.000 0.443 259 D N -0.381 120.047 120.400 0.047 0.000 2.158 259 D HA -0.168 4.376 4.640 -0.160 0.000 0.197 259 D C 1.698 178.047 176.300 0.082 0.000 0.995 259 D CA 1.324 55.360 54.000 0.060 0.000 0.846 259 D CB -0.443 40.381 40.800 0.040 0.000 0.941 259 D HN 0.344 nan 8.370 nan 0.000 0.456 260 L N 0.404 121.668 121.223 0.069 0.000 2.156 260 L HA 0.057 4.301 4.340 -0.160 0.000 0.208 260 L C 2.043 178.997 176.870 0.139 0.000 1.095 260 L CA 1.262 56.160 54.840 0.097 0.000 0.770 260 L CB -0.629 41.473 42.059 0.072 0.000 0.914 260 L HN -0.022 nan 8.230 nan 0.000 0.439 261 A N -0.928 121.953 122.820 0.102 0.000 1.930 261 A HA -0.164 4.060 4.320 -0.160 0.000 0.215 261 A C 2.393 180.026 177.584 0.082 0.000 1.176 261 A CA 1.433 53.523 52.037 0.088 0.000 0.632 261 A CB -0.438 18.602 19.000 0.066 0.000 0.819 261 A HN 0.426 nan 8.150 nan 0.000 0.445 262 K N -1.302 119.152 120.400 0.090 0.000 1.978 262 K HA -0.229 3.995 4.320 -0.160 0.000 0.214 262 K C 1.937 178.592 176.600 0.091 0.000 1.049 262 K CA 1.975 58.310 56.287 0.080 0.000 0.939 262 K CB -0.505 32.047 32.500 0.086 0.000 0.721 262 K HN 0.467 nan 8.250 nan 0.000 0.441 263 Y N 1.723 122.026 120.300 0.005 0.000 2.014 263 Y HA -0.287 4.166 4.550 -0.161 0.000 0.270 263 Y C 1.995 177.884 175.900 -0.019 0.000 1.145 263 Y CA 2.243 60.341 58.100 -0.004 0.000 1.106 263 Y CB -0.500 37.960 38.460 -0.000 0.000 0.968 263 Y HN 0.099 nan 8.280 nan 0.000 0.484 264 I N -0.653 119.977 120.570 0.101 0.000 2.290 264 I HA -0.474 3.600 4.170 -0.160 0.000 0.253 264 I C 2.443 178.465 176.117 -0.158 0.000 1.112 264 I CA 1.587 62.855 61.300 -0.054 0.000 1.377 264 I CB -0.747 37.289 38.000 0.060 0.000 1.060 264 I HN 0.426 nan 8.210 nan 0.000 0.428 265 c N 0.230 118.774 118.600 -0.093 0.000 2.464 265 c HA -0.053 4.421 4.570 -0.160 0.000 0.278 265 c C 2.602 176.617 174.090 -0.125 0.000 1.375 265 c CA 0.358 56.633 56.329 -0.090 0.000 1.761 265 c CB -0.857 41.633 42.510 -0.035 0.000 1.944 265 c HN 0.483 nan 8.230 nan 0.000 0.509 266 E N 1.246 121.346 120.200 -0.165 0.000 2.046 266 E HA -0.121 4.133 4.350 -0.160 0.000 0.190 266 E C 0.880 177.344 176.600 -0.227 0.000 0.982 266 E CA 1.057 57.355 56.400 -0.169 0.000 0.800 266 E CB -0.192 29.411 29.700 -0.162 0.000 0.756 266 E HN 0.656 nan 8.360 nan 0.000 0.449 267 N N 0.984 119.458 118.700 -0.377 0.000 2.362 267 N HA -0.001 4.643 4.740 -0.160 0.000 0.211 267 N C 0.864 176.213 175.510 -0.268 0.000 1.170 267 N CA -0.028 52.807 53.050 -0.357 0.000 0.828 267 N CB 0.215 38.363 38.487 -0.565 0.000 1.034 267 N HN 0.140 nan 8.380 nan 0.000 0.475 268 Q N 0.896 120.566 119.800 -0.217 0.000 2.045 268 Q HA -0.278 3.966 4.340 -0.160 0.000 0.215 268 Q C 0.657 176.556 176.000 -0.169 0.000 1.026 268 Q CA 1.949 57.642 55.803 -0.184 0.000 0.885 268 Q CB -0.112 28.549 28.738 -0.127 0.000 0.984 268 Q HN 0.535 nan 8.270 nan 0.000 0.414 269 D N -0.603 119.720 120.400 -0.128 0.000 2.228 269 D HA -0.119 4.425 4.640 -0.160 0.000 0.203 269 D C 1.643 177.882 176.300 -0.102 0.000 0.988 269 D CA 1.228 55.169 54.000 -0.099 0.000 0.864 269 D CB -0.101 40.654 40.800 -0.075 0.000 0.928 269 D HN 0.166 nan 8.370 nan 0.000 0.469 270 S N -0.437 115.187 115.700 -0.127 0.000 2.528 270 S HA 0.130 4.504 4.470 -0.160 0.000 0.219 270 S C 1.921 176.442 174.600 -0.133 0.000 0.985 270 S CA -0.028 58.107 58.200 -0.108 0.000 0.914 270 S CB 0.655 63.791 63.200 -0.105 0.000 0.776 270 S HN 0.248 nan 8.310 nan 0.000 0.526 271 I N -0.808 119.632 120.570 -0.216 0.000 3.744 271 I HA 0.216 4.290 4.170 -0.160 0.000 0.240 271 I C 0.841 176.719 176.117 -0.398 0.000 1.096 271 I CA 0.137 61.222 61.300 -0.358 0.000 1.558 271 I CB 0.282 37.956 38.000 -0.544 0.000 1.531 271 I HN 0.109 nan 8.210 nan 0.000 0.459 272 S N -0.673 114.788 115.700 -0.398 0.000 2.627 272 S HA 0.329 4.703 4.470 -0.160 0.000 0.283 272 S C 0.367 174.896 174.600 -0.117 0.000 1.127 272 S CA -0.057 58.012 58.200 -0.219 0.000 0.863 272 S CB 1.667 64.737 63.200 -0.218 0.000 1.121 272 S HN 0.278 nan 8.310 nan 0.000 0.479 273 S N 1.477 117.151 115.700 -0.044 0.000 2.524 273 S HA 0.249 4.623 4.470 -0.160 0.000 0.215 273 S C 0.654 175.245 174.600 -0.015 0.000 0.986 273 S CA -0.291 57.890 58.200 -0.032 0.000 0.911 273 S CB -0.150 63.039 63.200 -0.018 0.000 0.805 273 S HN 0.648 nan 8.310 nan 0.000 0.501 274 K N 1.162 121.567 120.400 0.007 0.000 2.437 274 K HA 0.349 4.573 4.320 -0.160 0.000 0.198 274 K C 0.868 177.481 176.600 0.022 0.000 1.024 274 K CA -0.033 56.269 56.287 0.024 0.000 1.148 274 K CB -0.014 32.516 32.500 0.050 0.000 0.860 274 K HN 0.417 nan 8.250 nan 0.000 0.515 275 L N 0.845 122.064 121.223 -0.007 0.000 2.446 275 L HA -0.060 4.184 4.340 -0.160 0.000 0.219 275 L C 2.713 179.575 176.870 -0.014 0.000 1.116 275 L CA 0.456 55.288 54.840 -0.013 0.000 0.844 275 L CB -0.626 41.394 42.059 -0.063 0.000 0.970 275 L HN 0.141 nan 8.230 nan 0.000 0.457 276 K N 1.000 121.390 120.400 -0.017 0.000 1.990 276 K HA -0.322 3.902 4.320 -0.160 0.000 0.225 276 K C 2.121 178.721 176.600 -0.001 0.000 1.053 276 K CA 2.530 58.809 56.287 -0.013 0.000 0.982 276 K CB -1.724 30.770 32.500 -0.010 0.000 0.734 276 K HN 0.437 nan 8.250 nan 0.000 0.448 277 E N -0.297 119.907 120.200 0.007 0.000 2.284 277 E HA -0.171 4.084 4.350 -0.160 0.000 0.200 277 E C 2.237 178.851 176.600 0.022 0.000 1.008 277 E CA 1.733 58.142 56.400 0.016 0.000 0.829 277 E CB -1.475 28.236 29.700 0.019 0.000 0.744 277 E HN 0.719 nan 8.360 nan 0.000 0.491 278 c N -1.056 117.555 118.600 0.018 0.000 2.505 278 c HA 0.018 4.492 4.570 -0.160 0.000 0.279 278 c C 2.805 176.908 174.090 0.022 0.000 1.316 278 c CA 0.617 56.960 56.329 0.023 0.000 1.720 278 c CB -0.690 41.832 42.510 0.020 0.000 2.050 278 c HN 0.841 nan 8.230 nan 0.000 0.493 279 c N 0.817 119.423 118.600 0.011 0.000 2.481 279 c HA 0.083 4.557 4.570 -0.160 0.000 0.275 279 c C 2.589 176.687 174.090 0.015 0.000 1.419 279 c CA 1.225 57.559 56.329 0.009 0.000 1.773 279 c CB -1.768 40.737 42.510 -0.009 0.000 1.862 279 c HN 0.782 nan 8.230 nan 0.000 0.530 280 E N 0.898 121.108 120.200 0.017 0.000 2.494 280 E HA 0.333 4.587 4.350 -0.160 0.000 0.193 280 E C 0.749 177.366 176.600 0.030 0.000 1.074 280 E CA 1.046 57.458 56.400 0.020 0.000 0.867 280 E CB -0.421 29.289 29.700 0.016 0.000 0.924 280 E HN 0.816 nan 8.360 nan 0.000 0.502 281 K N 0.525 120.948 120.400 0.039 0.000 2.316 281 K HA 0.730 4.954 4.320 -0.160 0.000 0.234 281 K C -2.674 173.961 176.600 0.057 0.000 1.054 281 K CA -1.540 54.778 56.287 0.051 0.000 0.879 281 K CB -0.259 32.280 32.500 0.066 0.000 1.252 281 K HN 0.105 nan 8.250 nan 0.000 0.471 282 P HA 0.054 nan 4.420 nan 0.000 0.268 282 P C 0.968 178.317 177.300 0.082 0.000 1.208 282 P CA -0.505 62.639 63.100 0.072 0.000 0.777 282 P CB 0.423 32.171 31.700 0.081 0.000 0.875 283 L N 3.615 124.882 121.223 0.073 0.000 1.997 283 L HA -0.260 3.984 4.340 -0.160 0.000 0.227 283 L C 1.869 178.791 176.870 0.088 0.000 1.087 283 L CA 2.037 56.920 54.840 0.071 0.000 0.797 283 L CB -1.483 40.615 42.059 0.064 0.000 0.902 283 L HN 0.370 nan 8.230 nan 0.000 0.441 284 L N -0.689 120.607 121.223 0.122 0.000 2.013 284 L HA -0.249 3.995 4.340 -0.160 0.000 0.212 284 L C 2.967 179.949 176.870 0.186 0.000 1.073 284 L CA 2.179 57.127 54.840 0.180 0.000 0.753 284 L CB -1.589 40.628 42.059 0.263 0.000 0.890 284 L HN 0.606 nan 8.230 nan 0.000 0.432 285 E N 0.766 121.107 120.200 0.235 0.000 2.106 285 E HA -0.205 4.049 4.350 -0.160 0.000 0.192 285 E C 2.399 179.042 176.600 0.071 0.000 0.984 285 E CA 1.805 58.331 56.400 0.209 0.000 0.806 285 E CB -0.767 29.087 29.700 0.257 0.000 0.750 285 E HN 0.562 nan 8.360 nan 0.000 0.458 286 K N 0.747 121.189 120.400 0.071 0.000 2.020 286 K HA -0.133 4.091 4.320 -0.160 0.000 0.212 286 K C 2.655 179.267 176.600 0.021 0.000 1.050 286 K CA 1.866 58.180 56.287 0.044 0.000 0.929 286 K CB -1.269 31.260 32.500 0.047 0.000 0.714 286 K HN 0.388 nan 8.250 nan 0.000 0.443 287 S N -0.453 115.260 115.700 0.022 0.000 2.351 287 S HA -0.188 4.186 4.470 -0.160 0.000 0.220 287 S C 2.097 176.676 174.600 -0.036 0.000 1.035 287 S CA 1.627 59.837 58.200 0.016 0.000 1.031 287 S CB -0.543 62.674 63.200 0.028 0.000 0.928 287 S HN 0.859 nan 8.310 nan 0.000 0.433 288 H N 0.211 119.128 119.070 -0.254 0.000 2.353 288 H HA -0.151 4.305 4.556 -0.167 0.000 0.298 288 H C 2.452 177.641 175.328 -0.232 0.000 1.103 288 H CA 1.921 57.718 56.048 -0.420 0.000 1.293 288 H CB -0.840 28.187 29.762 -1.225 0.000 1.372 288 H HN 0.443 nan 8.280 nan 0.000 0.501 289 c N -0.107 118.378 118.600 -0.191 0.000 2.436 289 c HA -0.124 4.350 4.570 -0.160 0.000 0.277 289 c C 2.825 176.856 174.090 -0.098 0.000 1.241 289 c CA 1.261 57.515 56.329 -0.124 0.000 1.721 289 c CB -1.371 41.134 42.510 -0.007 0.000 2.043 289 c HN 0.709 nan 8.230 nan 0.000 0.472 290 I N 1.703 122.253 120.570 -0.032 0.000 2.208 290 I HA -0.198 3.876 4.170 -0.160 0.000 0.245 290 I C 2.790 178.926 176.117 0.031 0.000 1.097 290 I CA 1.783 63.105 61.300 0.038 0.000 1.363 290 I CB -0.609 37.437 38.000 0.076 0.000 1.051 290 I HN 0.432 nan 8.210 nan 0.000 0.413 291 A N -0.119 122.686 122.820 -0.025 0.000 2.067 291 A HA -0.122 4.102 4.320 -0.160 0.000 0.219 291 A C 1.852 179.388 177.584 -0.081 0.000 1.158 291 A CA 1.367 53.392 52.037 -0.019 0.000 0.661 291 A CB -0.221 18.781 19.000 0.004 0.000 0.801 291 A HN 0.406 nan 8.150 nan 0.000 0.452 292 E N -0.523 119.584 120.200 -0.155 0.000 2.624 292 E HA 0.173 4.427 4.350 -0.160 0.000 0.210 292 E C -0.333 176.218 176.600 -0.081 0.000 0.997 292 E CA -0.207 56.107 56.400 -0.144 0.000 0.999 292 E CB 0.382 29.930 29.700 -0.252 0.000 1.040 292 E HN 0.248 nan 8.360 nan 0.000 0.469 293 V N 2.976 122.866 119.914 -0.040 0.000 2.637 293 V HA -0.015 4.009 4.120 -0.160 0.000 0.296 293 V C 0.471 176.558 176.094 -0.012 0.000 1.046 293 V CA -0.225 62.078 62.300 0.005 0.000 1.066 293 V CB 0.595 32.471 31.823 0.089 0.000 0.968 293 V HN 0.259 nan 8.190 nan 0.000 0.483 294 E N 6.184 126.381 120.200 -0.004 0.000 2.404 294 E HA 0.115 4.369 4.350 -0.160 0.000 0.261 294 E C -0.307 176.288 176.600 -0.009 0.000 1.074 294 E CA -0.602 55.785 56.400 -0.022 0.000 0.917 294 E CB 0.299 29.989 29.700 -0.016 0.000 0.965 294 E HN 0.719 nan 8.360 nan 0.000 0.433 295 N N 2.243 120.916 118.700 -0.045 0.000 2.374 295 N HA -0.030 4.614 4.740 -0.160 0.000 0.241 295 N C -0.330 175.193 175.510 0.022 0.000 1.262 295 N CA 0.072 53.101 53.050 -0.036 0.000 0.880 295 N CB 0.288 38.729 38.487 -0.075 0.000 1.105 295 N HN 0.571 nan 8.380 nan 0.000 0.438 296 D N 0.270 120.716 120.400 0.076 0.000 2.354 296 D HA 0.252 4.796 4.640 -0.160 0.000 0.247 296 D C 0.201 176.514 176.300 0.022 0.000 1.138 296 D CA -0.105 53.938 54.000 0.071 0.000 0.958 296 D CB 0.509 41.380 40.800 0.119 0.000 1.144 296 D HN 0.533 nan 8.370 nan 0.000 0.458 297 E N 0.993 121.198 120.200 0.009 0.000 2.422 297 E HA 0.127 4.381 4.350 -0.160 0.000 0.260 297 E C 0.131 176.721 176.600 -0.017 0.000 1.108 297 E CA -0.068 56.325 56.400 -0.011 0.000 0.943 297 E CB 0.157 29.850 29.700 -0.012 0.000 0.961 297 E HN 0.567 nan 8.360 nan 0.000 0.443 298 M N 1.827 121.404 119.600 -0.037 0.000 2.146 298 M HA 0.302 4.686 4.480 -0.160 0.000 0.357 298 M C -2.181 174.092 176.300 -0.045 0.000 1.261 298 M CA -1.596 53.672 55.300 -0.054 0.000 1.106 298 M CB 1.066 33.615 32.600 -0.086 0.000 1.612 298 M HN 0.316 nan 8.290 nan 0.000 0.470 299 P HA -0.025 nan 4.420 nan 0.000 0.260 299 P C -0.201 177.076 177.300 -0.038 0.000 1.172 299 P CA 0.071 63.154 63.100 -0.028 0.000 0.760 299 P CB 0.488 32.176 31.700 -0.020 0.000 0.773 300 A N 4.129 126.932 122.820 -0.029 0.000 2.766 300 A HA -0.206 4.018 4.320 -0.160 0.000 0.199 300 A C 1.052 178.616 177.584 -0.034 0.000 1.073 300 A CA 1.434 53.453 52.037 -0.030 0.000 1.016 300 A CB -1.163 17.824 19.000 -0.021 0.000 0.765 300 A HN 0.564 nan 8.150 nan 0.000 0.562 301 D N 0.180 120.564 120.400 -0.026 0.000 2.346 301 D HA 0.429 4.973 4.640 -0.160 0.000 0.260 301 D C -0.635 175.647 176.300 -0.031 0.000 1.252 301 D CA 0.995 54.978 54.000 -0.027 0.000 0.895 301 D CB 0.210 40.999 40.800 -0.018 0.000 1.097 301 D HN 0.701 nan 8.370 nan 0.000 0.489 302 L N 4.562 125.759 121.223 -0.043 0.000 2.381 302 L HA 0.615 4.859 4.340 -0.160 0.000 0.274 302 L C -1.753 175.089 176.870 -0.047 0.000 0.988 302 L CA -1.427 53.382 54.840 -0.051 0.000 0.824 302 L CB 0.940 42.950 42.059 -0.083 0.000 1.263 302 L HN 0.419 nan 8.230 nan 0.000 0.410 303 P HA 0.280 nan 4.420 nan 0.000 0.274 303 P C 0.167 177.447 177.300 -0.033 0.000 1.264 303 P CA -0.076 63.007 63.100 -0.028 0.000 0.795 303 P CB 0.924 32.612 31.700 -0.019 0.000 1.064 304 S N -1.263 114.424 115.700 -0.021 0.000 2.632 304 S HA 0.222 4.596 4.470 -0.160 0.000 0.271 304 S C 1.409 176.024 174.600 0.024 0.000 1.260 304 S CA -0.731 57.463 58.200 -0.010 0.000 1.010 304 S CB 0.077 63.273 63.200 -0.007 0.000 0.965 304 S HN 0.371 nan 8.310 nan 0.000 0.534 305 L N 2.892 124.157 121.223 0.069 0.000 2.109 305 L HA 0.055 4.299 4.340 -0.160 0.000 0.207 305 L C 2.840 179.848 176.870 0.230 0.000 1.086 305 L CA 1.288 56.260 54.840 0.220 0.000 0.760 305 L CB -0.824 41.372 42.059 0.229 0.000 0.910 305 L HN 0.883 nan 8.230 nan 0.000 0.437 306 A N 0.413 123.250 122.820 0.028 0.000 1.927 306 A HA -0.335 3.889 4.320 -0.160 0.000 0.220 306 A C 2.531 180.099 177.584 -0.027 0.000 1.185 306 A CA 2.142 54.081 52.037 -0.163 0.000 0.639 306 A CB -0.906 17.932 19.000 -0.269 0.000 0.820 306 A HN 0.440 nan 8.150 nan 0.000 0.451 307 A N 0.090 122.902 122.820 -0.013 0.000 1.870 307 A HA -0.291 3.933 4.320 -0.160 0.000 0.219 307 A C 1.660 179.222 177.584 -0.036 0.000 1.224 307 A CA 2.186 54.212 52.037 -0.019 0.000 0.650 307 A CB -0.728 18.255 19.000 -0.028 0.000 0.836 307 A HN 0.541 nan 8.150 nan 0.000 0.454 308 D N -2.266 118.057 120.400 -0.128 0.000 2.350 308 D HA 0.152 4.696 4.640 -0.160 0.000 0.213 308 D C 0.663 176.751 176.300 -0.353 0.000 1.031 308 D CA 0.438 54.260 54.000 -0.297 0.000 0.861 308 D CB 0.005 40.488 40.800 -0.528 0.000 0.926 308 D HN 0.484 nan 8.370 nan 0.000 0.520 309 F N -0.112 119.929 119.950 0.153 0.000 2.706 309 F HA 0.077 4.510 4.527 -0.158 0.000 0.308 309 F C 1.781 177.673 175.800 0.153 0.000 1.095 309 F CA -0.181 57.934 58.000 0.192 0.000 1.244 309 F CB 0.546 39.594 39.000 0.080 0.000 1.063 309 F HN -0.131 nan 8.300 nan 0.000 0.582 310 V N -4.739 115.308 119.914 0.221 0.000 3.219 310 V HA 0.237 4.261 4.120 -0.160 0.000 0.214 310 V C 1.518 177.793 176.094 0.302 0.000 1.433 310 V CA 0.123 62.532 62.300 0.181 0.000 1.301 310 V CB -0.024 31.791 31.823 -0.014 0.000 1.160 310 V HN 0.006 nan 8.190 nan 0.000 0.505 311 E N 1.890 122.215 120.200 0.208 0.000 2.072 311 E HA 0.031 4.285 4.350 -0.160 0.000 0.190 311 E C 1.480 178.270 176.600 0.316 0.000 0.982 311 E CA 1.073 57.662 56.400 0.315 0.000 0.803 311 E CB 0.002 29.775 29.700 0.121 0.000 0.755 311 E HN 0.635 nan 8.360 nan 0.000 0.453 312 S N -0.364 115.442 115.700 0.178 0.000 2.564 312 S HA 0.014 4.388 4.470 -0.160 0.000 0.263 312 S C 0.854 175.556 174.600 0.169 0.000 1.378 312 S CA 1.135 59.398 58.200 0.105 0.000 0.996 312 S CB 0.820 64.054 63.200 0.057 0.000 0.881 312 S HN 0.233 nan 8.310 nan 0.000 0.555 313 K N 0.364 120.805 120.400 0.068 0.000 2.438 313 K HA 0.259 4.483 4.320 -0.160 0.000 0.206 313 K C 0.557 177.207 176.600 0.083 0.000 1.081 313 K CA 0.467 56.797 56.287 0.073 0.000 1.053 313 K CB -0.107 32.351 32.500 -0.070 0.000 0.908 313 K HN 0.719 nan 8.250 nan 0.000 0.556 314 D N 0.309 120.737 120.400 0.046 0.000 2.340 314 D HA 0.092 4.636 4.640 -0.160 0.000 0.217 314 D C 1.568 177.840 176.300 -0.046 0.000 1.081 314 D CA 0.133 54.133 54.000 -0.000 0.000 0.842 314 D CB 0.495 41.279 40.800 -0.027 0.000 0.934 314 D HN 0.119 nan 8.370 nan 0.000 0.511 315 V N 0.559 120.476 119.914 0.005 0.000 2.217 315 V HA -0.377 3.647 4.120 -0.160 0.000 0.248 315 V C 2.541 178.533 176.094 -0.171 0.000 1.050 315 V CA 1.721 63.959 62.300 -0.104 0.000 1.007 315 V CB -0.865 30.879 31.823 -0.132 0.000 0.639 315 V HN 0.340 nan 8.190 nan 0.000 0.452 316 c N -0.300 118.296 118.600 -0.007 0.000 2.403 316 c HA -0.197 4.277 4.570 -0.160 0.000 0.282 316 c C 2.782 176.897 174.090 0.042 0.000 1.297 316 c CA 1.556 57.924 56.329 0.066 0.000 1.785 316 c CB -1.225 41.375 42.510 0.151 0.000 1.963 316 c HN 0.628 nan 8.230 nan 0.000 0.507 317 K N 0.892 121.278 120.400 -0.023 0.000 1.991 317 K HA -0.107 4.117 4.320 -0.160 0.000 0.207 317 K C 1.858 178.393 176.600 -0.109 0.000 1.045 317 K CA 1.340 57.601 56.287 -0.045 0.000 0.937 317 K CB -0.333 32.143 32.500 -0.039 0.000 0.720 317 K HN 0.440 nan 8.250 nan 0.000 0.438 318 N N 0.337 118.899 118.700 -0.229 0.000 2.149 318 N HA -0.210 4.434 4.740 -0.160 0.000 0.188 318 N C 1.792 177.094 175.510 -0.346 0.000 1.019 318 N CA 1.137 53.980 53.050 -0.345 0.000 0.857 318 N CB -0.477 37.636 38.487 -0.623 0.000 0.997 318 N HN 0.288 nan 8.380 nan 0.000 0.426 319 Y N 1.753 121.732 120.300 -0.535 0.000 2.165 319 Y HA -0.127 4.327 4.550 -0.161 0.000 0.286 319 Y C 2.314 178.176 175.900 -0.064 0.000 1.155 319 Y CA 1.468 59.431 58.100 -0.230 0.000 1.164 319 Y CB -0.572 37.802 38.460 -0.143 0.000 0.978 319 Y HN 0.069 nan 8.280 nan 0.000 0.513 320 A N -0.356 122.376 122.820 -0.145 0.000 2.014 320 A HA -0.121 4.103 4.320 -0.160 0.000 0.218 320 A C 2.234 179.740 177.584 -0.131 0.000 1.163 320 A CA 1.410 53.336 52.037 -0.186 0.000 0.652 320 A CB -0.677 18.280 19.000 -0.071 0.000 0.808 320 A HN 0.618 nan 8.150 nan 0.000 0.449 321 E N -0.478 119.669 120.200 -0.089 0.000 2.028 321 E HA 0.075 4.329 4.350 -0.160 0.000 0.190 321 E C 0.498 177.085 176.600 -0.022 0.000 0.984 321 E CA 1.029 57.402 56.400 -0.044 0.000 0.800 321 E CB -0.012 29.671 29.700 -0.029 0.000 0.758 321 E HN 0.457 nan 8.360 nan 0.000 0.448 322 A N 0.291 123.112 122.820 0.002 0.000 3.307 322 A HA 0.134 4.358 4.320 -0.160 0.000 0.289 322 A C 0.593 178.245 177.584 0.112 0.000 1.138 322 A CA -0.201 51.869 52.037 0.054 0.000 0.860 322 A CB 0.389 19.450 19.000 0.100 0.000 1.318 322 A HN 0.083 nan 8.150 nan 0.000 0.551 323 K N -0.635 119.769 120.400 0.006 0.000 2.074 323 K HA -0.206 4.018 4.320 -0.160 0.000 0.209 323 K C 1.467 178.209 176.600 0.236 0.000 1.048 323 K CA 2.577 58.914 56.287 0.082 0.000 0.926 323 K CB -1.712 30.616 32.500 -0.285 0.000 0.713 323 K HN 1.103 nan 8.250 nan 0.000 0.444 324 D N 0.756 121.249 120.400 0.154 0.000 2.106 324 D HA -0.134 4.410 4.640 -0.160 0.000 0.191 324 D C 2.252 178.686 176.300 0.224 0.000 0.997 324 D CA 2.494 56.600 54.000 0.175 0.000 0.834 324 D CB -0.874 40.007 40.800 0.135 0.000 0.956 324 D HN 0.321 nan 8.370 nan 0.000 0.448 325 V N -0.547 119.509 119.914 0.236 0.000 2.358 325 V HA -0.047 3.977 4.120 -0.160 0.000 0.246 325 V C 2.338 178.578 176.094 0.243 0.000 1.047 325 V CA 1.582 64.042 62.300 0.267 0.000 1.035 325 V CB -0.733 31.246 31.823 0.261 0.000 0.658 325 V HN 0.587 nan 8.190 nan 0.000 0.452 326 F N 0.177 120.227 119.950 0.166 0.000 2.134 326 F HA -0.163 4.269 4.527 -0.159 0.000 0.299 326 F C 2.101 178.063 175.800 0.270 0.000 1.097 326 F CA 1.589 59.727 58.000 0.231 0.000 1.264 326 F CB 0.041 39.219 39.000 0.297 0.000 1.001 326 F HN 0.022 nan 8.300 nan 0.000 0.479 327 L N -0.519 120.844 121.223 0.233 0.000 2.109 327 L HA -0.077 4.167 4.340 -0.160 0.000 0.207 327 L C 2.770 179.701 176.870 0.101 0.000 1.086 327 L CA 1.063 56.007 54.840 0.173 0.000 0.760 327 L CB -1.393 40.831 42.059 0.276 0.000 0.910 327 L HN 0.284 nan 8.230 nan 0.000 0.437 328 G N -0.445 108.427 108.800 0.120 0.000 2.422 328 G HA2 -0.275 3.589 3.960 -0.160 0.000 0.218 328 G HA3 -0.275 3.589 3.960 -0.160 0.000 0.218 328 G C 1.651 176.504 174.900 -0.078 0.000 1.146 328 G CA 0.541 45.733 45.100 0.153 0.000 0.769 328 G HN 0.168 nan 8.290 nan 0.000 0.547 329 M N -0.791 118.582 119.600 -0.380 0.000 2.099 329 M HA 0.087 4.471 4.480 -0.160 0.000 0.262 329 M C 2.268 178.440 176.300 -0.215 0.000 1.067 329 M CA 1.067 56.038 55.300 -0.548 0.000 1.124 329 M CB -0.218 32.158 32.600 -0.372 0.000 1.353 329 M HN 0.272 nan 8.290 nan 0.000 0.410 330 F N 0.927 120.548 119.950 -0.549 0.000 2.091 330 F HA -0.281 4.151 4.527 -0.159 0.000 0.299 330 F C 1.853 177.363 175.800 -0.483 0.000 1.103 330 F CA 1.492 58.907 58.000 -0.974 0.000 1.228 330 F CB -0.592 37.734 39.000 -1.123 0.000 0.984 330 F HN 0.043 nan 8.300 nan 0.000 0.477 331 L N 0.019 120.994 121.223 -0.414 0.000 1.994 331 L HA -0.207 4.037 4.340 -0.160 0.000 0.208 331 L C 2.360 179.078 176.870 -0.254 0.000 1.071 331 L CA 2.234 56.846 54.840 -0.380 0.000 0.745 331 L CB -1.789 40.194 42.059 -0.127 0.000 0.892 331 L HN 0.427 nan 8.230 nan 0.000 0.431 332 Y N 0.185 120.380 120.300 -0.175 0.000 2.207 332 Y HA -0.232 4.221 4.550 -0.162 0.000 0.287 332 Y C 2.317 178.151 175.900 -0.109 0.000 1.156 332 Y CA 2.045 60.112 58.100 -0.055 0.000 1.182 332 Y CB -0.186 38.382 38.460 0.180 0.000 0.979 332 Y HN 0.292 nan 8.280 nan 0.000 0.521 333 E N -0.805 119.118 120.200 -0.461 0.000 2.107 333 E HA -0.185 4.069 4.350 -0.160 0.000 0.191 333 E C 1.994 178.324 176.600 -0.450 0.000 0.982 333 E CA 1.105 57.204 56.400 -0.502 0.000 0.809 333 E CB -0.712 28.884 29.700 -0.174 0.000 0.756 333 E HN 0.597 nan 8.360 nan 0.000 0.459 334 Y N 0.984 120.923 120.300 -0.602 0.000 2.263 334 Y HA -0.069 4.385 4.550 -0.159 0.000 0.292 334 Y C 2.191 177.865 175.900 -0.378 0.000 1.130 334 Y CA 0.937 58.722 58.100 -0.525 0.000 1.179 334 Y CB -0.470 37.492 38.460 -0.830 0.000 0.998 334 Y HN 0.007 nan 8.280 nan 0.000 0.532 335 A N 1.150 123.862 122.820 -0.180 0.000 1.835 335 A HA -0.216 4.008 4.320 -0.160 0.000 0.215 335 A C 2.372 179.832 177.584 -0.206 0.000 1.199 335 A CA 2.079 54.005 52.037 -0.185 0.000 0.615 335 A CB -0.875 18.005 19.000 -0.200 0.000 0.838 335 A HN 0.536 nan 8.150 nan 0.000 0.444 336 R N 0.540 120.875 120.500 -0.275 0.000 2.134 336 R HA -0.259 3.985 4.340 -0.160 0.000 0.248 336 R C 1.884 178.037 176.300 -0.244 0.000 1.143 336 R CA 2.079 58.026 56.100 -0.256 0.000 0.957 336 R CB -0.758 29.325 30.300 -0.363 0.000 0.867 336 R HN 0.650 nan 8.270 nan 0.000 0.441 337 R N -0.169 120.146 120.500 -0.309 0.000 2.313 337 R HA 0.091 4.335 4.340 -0.160 0.000 0.199 337 R C -0.085 175.894 176.300 -0.535 0.000 0.958 337 R CA 0.444 56.313 56.100 -0.386 0.000 1.047 337 R CB 0.072 30.110 30.300 -0.438 0.000 0.955 337 R HN 0.347 nan 8.270 nan 0.000 0.481 338 H N 1.432 120.317 119.070 -0.309 0.000 2.380 338 H HA 0.216 4.676 4.556 -0.160 0.000 0.231 338 H C -1.985 173.136 175.328 -0.344 0.000 1.415 338 H CA -2.115 53.658 56.048 -0.458 0.000 1.433 338 H CB 1.782 31.056 29.762 -0.813 0.000 1.544 338 H HN 0.099 nan 8.280 nan 0.000 0.503 339 P HA -0.027 nan 4.420 nan 0.000 0.245 339 P C 0.691 177.959 177.300 -0.052 0.000 1.212 339 P CA 0.460 63.500 63.100 -0.101 0.000 0.774 339 P CB 0.472 32.110 31.700 -0.104 0.000 0.999 340 D N -2.059 118.330 120.400 -0.019 0.000 2.349 340 D HA -0.067 4.478 4.640 -0.160 0.000 0.215 340 D C 0.330 176.776 176.300 0.244 0.000 1.016 340 D CA 0.186 54.233 54.000 0.080 0.000 0.870 340 D CB -0.485 40.382 40.800 0.111 0.000 0.917 340 D HN 0.090 nan 8.370 nan 0.000 0.524 341 Y N 1.692 121.941 120.300 -0.086 0.000 2.432 341 Y HA 0.388 4.841 4.550 -0.162 0.000 0.322 341 Y C 1.201 177.020 175.900 -0.134 0.000 1.246 341 Y CA -2.527 55.483 58.100 -0.150 0.000 1.268 341 Y CB 1.113 39.424 38.460 -0.248 0.000 1.276 341 Y HN -0.136 nan 8.280 nan 0.000 0.499 342 S N -0.689 115.020 115.700 0.014 0.000 2.610 342 S HA 0.333 4.707 4.470 -0.160 0.000 0.273 342 S C 0.878 175.447 174.600 -0.051 0.000 1.274 342 S CA -0.720 57.467 58.200 -0.023 0.000 1.023 342 S CB 1.223 64.400 63.200 -0.038 0.000 0.962 342 S HN 0.374 nan 8.310 nan 0.000 0.523 343 V N 2.069 121.958 119.914 -0.043 0.000 2.282 343 V HA -0.228 3.796 4.120 -0.160 0.000 0.249 343 V C 2.642 178.699 176.094 -0.061 0.000 1.057 343 V CA 2.265 64.511 62.300 -0.090 0.000 1.032 343 V CB -1.423 30.377 31.823 -0.039 0.000 0.645 343 V HN 0.909 nan 8.190 nan 0.000 0.447 344 V N -1.281 118.626 119.914 -0.011 0.000 2.407 344 V HA -0.201 3.823 4.120 -0.160 0.000 0.248 344 V C 2.375 178.396 176.094 -0.122 0.000 1.055 344 V CA 2.032 64.303 62.300 -0.049 0.000 1.049 344 V CB -0.991 30.805 31.823 -0.044 0.000 0.662 344 V HN 0.457 nan 8.190 nan 0.000 0.455 345 L N 0.134 121.265 121.223 -0.154 0.000 2.017 345 L HA -0.066 4.178 4.340 -0.160 0.000 0.208 345 L C 2.319 179.008 176.870 -0.302 0.000 1.073 345 L CA 1.852 56.544 54.840 -0.248 0.000 0.745 345 L CB -0.776 41.087 42.059 -0.325 0.000 0.894 345 L HN 0.285 nan 8.230 nan 0.000 0.432 346 L N -0.968 120.101 121.223 -0.256 0.000 1.955 346 L HA -0.287 3.957 4.340 -0.160 0.000 0.213 346 L C 2.560 179.246 176.870 -0.307 0.000 1.072 346 L CA 1.810 56.454 54.840 -0.327 0.000 0.755 346 L CB -0.745 41.159 42.059 -0.259 0.000 0.888 346 L HN 0.282 nan 8.230 nan 0.000 0.432 347 L N -0.749 120.353 121.223 -0.201 0.000 2.263 347 L HA -0.253 3.991 4.340 -0.160 0.000 0.216 347 L C 2.743 179.531 176.870 -0.136 0.000 1.111 347 L CA 1.032 55.789 54.840 -0.138 0.000 0.773 347 L CB -0.512 41.500 42.059 -0.079 0.000 0.906 347 L HN 0.274 nan 8.230 nan 0.000 0.439 348 R N 0.163 120.551 120.500 -0.187 0.000 2.055 348 R HA -0.058 4.186 4.340 -0.160 0.000 0.226 348 R C 2.363 178.533 176.300 -0.217 0.000 1.135 348 R CA 0.924 56.920 56.100 -0.174 0.000 0.959 348 R CB -0.100 30.087 30.300 -0.188 0.000 0.854 348 R HN 0.256 nan 8.270 nan 0.000 0.431 349 L N 0.256 121.228 121.223 -0.419 0.000 2.012 349 L HA -0.194 4.050 4.340 -0.160 0.000 0.210 349 L C 2.698 179.431 176.870 -0.229 0.000 1.073 349 L CA 1.456 55.870 54.840 -0.710 0.000 0.748 349 L CB -0.717 40.514 42.059 -1.380 0.000 0.891 349 L HN 0.283 nan 8.230 nan 0.000 0.431 350 A N 0.359 123.115 122.820 -0.106 0.000 1.884 350 A HA -0.313 3.911 4.320 -0.160 0.000 0.219 350 A C 2.330 180.041 177.584 0.210 0.000 1.197 350 A CA 2.412 54.583 52.037 0.224 0.000 0.637 350 A CB -0.550 18.489 19.000 0.065 0.000 0.827 350 A HN 0.259 nan 8.150 nan 0.000 0.450 351 K N -0.515 119.934 120.400 0.082 0.000 2.209 351 K HA -0.061 4.163 4.320 -0.160 0.000 0.204 351 K C 1.935 178.593 176.600 0.096 0.000 1.048 351 K CA 2.065 58.398 56.287 0.077 0.000 0.940 351 K CB -0.883 31.631 32.500 0.024 0.000 0.729 351 K HN 0.470 nan 8.250 nan 0.000 0.451 352 T N -0.079 114.553 114.554 0.130 0.000 2.737 352 T HA -0.129 4.125 4.350 -0.160 0.000 0.265 352 T C 1.303 176.128 174.700 0.207 0.000 1.038 352 T CA 1.418 63.630 62.100 0.185 0.000 1.144 352 T CB -0.581 68.472 68.868 0.309 0.000 0.866 352 T HN 0.267 nan 8.240 nan 0.000 0.434 353 Y N 2.193 122.588 120.300 0.158 0.000 2.030 353 Y HA -0.250 4.203 4.550 -0.161 0.000 0.274 353 Y C 2.565 178.382 175.900 -0.137 0.000 1.153 353 Y CA 2.145 60.217 58.100 -0.047 0.000 1.115 353 Y CB -0.649 37.618 38.460 -0.321 0.000 0.969 353 Y HN 0.337 nan 8.280 nan 0.000 0.488 354 E N -0.788 119.365 120.200 -0.078 0.000 2.055 354 E HA -0.297 3.957 4.350 -0.160 0.000 0.209 354 E C 2.000 178.511 176.600 -0.149 0.000 1.036 354 E CA 2.765 59.087 56.400 -0.129 0.000 0.849 354 E CB -0.488 29.265 29.700 0.088 0.000 0.767 354 E HN 0.546 nan 8.360 nan 0.000 0.461 355 T N 0.281 114.811 114.554 -0.041 0.000 2.685 355 T HA -0.217 4.038 4.350 -0.160 0.000 0.268 355 T C 1.876 176.531 174.700 -0.075 0.000 1.034 355 T CA 1.976 64.062 62.100 -0.023 0.000 1.149 355 T CB -0.699 68.175 68.868 0.011 0.000 0.860 355 T HN 0.326 nan 8.240 nan 0.000 0.449 356 T N 2.549 117.024 114.554 -0.132 0.000 2.614 356 T HA 0.006 4.260 4.350 -0.160 0.000 0.263 356 T C 2.028 176.597 174.700 -0.218 0.000 1.055 356 T CA 1.054 63.065 62.100 -0.149 0.000 1.162 356 T CB -0.661 68.104 68.868 -0.172 0.000 0.863 356 T HN 0.249 nan 8.240 nan 0.000 0.414 357 L N 1.009 121.951 121.223 -0.469 0.000 2.034 357 L HA -0.204 4.040 4.340 -0.160 0.000 0.217 357 L C 2.940 179.637 176.870 -0.289 0.000 1.077 357 L CA 1.464 55.951 54.840 -0.590 0.000 0.769 357 L CB -0.745 40.527 42.059 -1.311 0.000 0.890 357 L HN 0.243 nan 8.230 nan 0.000 0.435 358 E N 0.224 120.326 120.200 -0.164 0.000 2.130 358 E HA -0.247 4.007 4.350 -0.160 0.000 0.196 358 E C 2.284 178.914 176.600 0.049 0.000 0.998 358 E CA 2.066 58.512 56.400 0.076 0.000 0.806 358 E CB -0.106 29.652 29.700 0.096 0.000 0.738 358 E HN 0.555 nan 8.360 nan 0.000 0.459 359 K N -0.636 119.766 120.400 0.004 0.000 2.128 359 K HA 0.078 4.302 4.320 -0.160 0.000 0.202 359 K C 2.427 179.038 176.600 0.020 0.000 1.050 359 K CA 0.876 57.172 56.287 0.014 0.000 0.966 359 K CB -1.177 31.325 32.500 0.004 0.000 0.759 359 K HN 0.233 nan 8.250 nan 0.000 0.454 360 c N 1.124 119.734 118.600 0.017 0.000 2.413 360 c HA -0.054 4.420 4.570 -0.160 0.000 0.277 360 c C 3.004 177.139 174.090 0.075 0.000 1.228 360 c CA 0.944 57.303 56.329 0.051 0.000 1.731 360 c CB -1.427 41.162 42.510 0.130 0.000 2.042 360 c HN 0.774 nan 8.230 nan 0.000 0.468 361 c N 1.032 119.690 118.600 0.095 0.000 2.403 361 c HA -0.069 4.405 4.570 -0.160 0.000 0.282 361 c C 2.451 176.592 174.090 0.084 0.000 1.297 361 c CA 1.175 57.574 56.329 0.116 0.000 1.785 361 c CB -1.765 40.837 42.510 0.155 0.000 1.963 361 c HN 0.720 nan 8.230 nan 0.000 0.507 362 A N -0.485 122.374 122.820 0.065 0.000 2.532 362 A HA 0.661 4.885 4.320 -0.160 0.000 0.273 362 A C 0.715 178.317 177.584 0.029 0.000 1.342 362 A CA 0.623 52.688 52.037 0.047 0.000 0.929 362 A CB -0.355 18.672 19.000 0.045 0.000 1.051 362 A HN 0.511 nan 8.150 nan 0.000 0.521 363 A N -1.530 121.306 122.820 0.025 0.000 2.313 363 A HA 0.741 4.965 4.320 -0.160 0.000 0.323 363 A C 1.326 178.911 177.584 0.002 0.000 1.133 363 A CA 0.062 52.104 52.037 0.008 0.000 0.847 363 A CB 0.452 19.450 19.000 -0.003 0.000 1.308 363 A HN 1.005 nan 8.150 nan 0.000 0.475 364 A N -0.862 121.954 122.820 -0.007 0.000 2.019 364 A HA 0.349 4.573 4.320 -0.160 0.000 0.219 364 A C 0.982 178.556 177.584 -0.017 0.000 1.164 364 A CA 2.221 54.253 52.037 -0.010 0.000 0.644 364 A CB -0.708 18.285 19.000 -0.011 0.000 0.805 364 A HN 1.673 nan 8.150 nan 0.000 0.449 365 D N -1.259 119.122 120.400 -0.031 0.000 2.472 365 D HA 0.478 5.022 4.640 -0.160 0.000 0.248 365 D C -1.869 174.373 176.300 -0.097 0.000 1.271 365 D CA -0.685 53.286 54.000 -0.049 0.000 0.888 365 D CB 0.446 41.216 40.800 -0.049 0.000 1.337 365 D HN 0.019 nan 8.370 nan 0.000 0.526 366 P HA -0.237 nan 4.420 nan 0.000 0.209 366 P C 1.478 178.391 177.300 -0.647 0.000 1.167 366 P CA 1.564 64.562 63.100 -0.169 0.000 0.941 366 P CB 0.056 31.778 31.700 0.036 0.000 0.787 367 H N -0.886 117.727 119.070 -0.762 0.000 2.523 367 H HA -0.177 4.283 4.556 -0.160 0.000 0.296 367 H C 1.873 176.829 175.328 -0.620 0.000 1.106 367 H CA 1.802 57.279 56.048 -0.951 0.000 1.230 367 H CB -0.189 29.360 29.762 -0.355 0.000 1.359 367 H HN 0.255 nan 8.280 nan 0.000 0.552 368 E N -1.427 118.536 120.200 -0.395 0.000 2.140 368 E HA -0.098 4.156 4.350 -0.160 0.000 0.191 368 E C 2.264 178.713 176.600 -0.253 0.000 0.973 368 E CA 0.627 56.874 56.400 -0.255 0.000 0.829 368 E CB -0.228 29.395 29.700 -0.128 0.000 0.781 368 E HN 0.522 nan 8.360 nan 0.000 0.466 369 c N 0.968 119.414 118.600 -0.256 0.000 2.476 369 c HA -0.099 4.375 4.570 -0.160 0.000 0.278 369 c C 2.421 176.452 174.090 -0.100 0.000 1.274 369 c CA 0.988 57.229 56.329 -0.147 0.000 1.713 369 c CB -1.044 41.410 42.510 -0.093 0.000 2.039 369 c HN 0.665 nan 8.230 nan 0.000 0.484 370 Y N 0.861 121.092 120.300 -0.114 0.000 2.470 370 Y HA 0.624 5.078 4.550 -0.159 0.000 0.284 370 Y C 1.695 177.502 175.900 -0.154 0.000 1.188 370 Y CA -0.259 57.765 58.100 -0.127 0.000 1.269 370 Y CB -1.516 36.863 38.460 -0.134 0.000 1.094 370 Y HN 0.214 nan 8.280 nan 0.000 0.518 371 A N 0.924 123.658 122.820 -0.143 0.000 1.930 371 A HA -0.067 4.157 4.320 -0.160 0.000 0.217 371 A C 1.667 179.201 177.584 -0.083 0.000 1.175 371 A CA 1.161 53.079 52.037 -0.197 0.000 0.627 371 A CB -0.384 18.417 19.000 -0.333 0.000 0.815 371 A HN 0.207 nan 8.150 nan 0.000 0.443 372 K N -0.421 119.951 120.400 -0.048 0.000 2.965 372 K HA 0.341 4.565 4.320 -0.160 0.000 0.216 372 K C 0.892 177.493 176.600 0.002 0.000 1.164 372 K CA 0.396 56.669 56.287 -0.023 0.000 1.153 372 K CB -0.070 32.416 32.500 -0.024 0.000 1.045 372 K HN 0.349 nan 8.250 nan 0.000 0.460 373 V N -0.168 119.762 119.914 0.025 0.000 2.626 373 V HA -0.069 3.955 4.120 -0.160 0.000 0.252 373 V C 1.231 177.192 176.094 -0.221 0.000 1.067 373 V CA 1.714 63.986 62.300 -0.047 0.000 1.081 373 V CB -0.523 31.311 31.823 0.018 0.000 0.686 373 V HN 0.566 nan 8.190 nan 0.000 0.468 374 F N 0.550 120.279 119.950 -0.368 0.000 2.604 374 F HA 0.047 4.479 4.527 -0.158 0.000 0.298 374 F C 1.946 177.668 175.800 -0.130 0.000 1.131 374 F CA 0.982 58.773 58.000 -0.349 0.000 1.457 374 F CB -0.724 38.247 39.000 -0.048 0.000 1.095 374 F HN 0.302 nan 8.300 nan 0.000 0.574 375 D N 0.111 120.554 120.400 0.073 0.000 2.117 375 D HA -0.136 4.408 4.640 -0.160 0.000 0.198 375 D C 2.076 178.411 176.300 0.057 0.000 0.982 375 D CA 1.189 55.230 54.000 0.068 0.000 0.828 375 D CB -0.140 40.683 40.800 0.038 0.000 0.967 375 D HN 0.295 nan 8.370 nan 0.000 0.464 376 E N -0.567 119.639 120.200 0.010 0.000 2.204 376 E HA -0.139 4.115 4.350 -0.160 0.000 0.195 376 E C 1.636 178.363 176.600 0.210 0.000 0.990 376 E CA 0.395 56.834 56.400 0.065 0.000 0.821 376 E CB -0.053 29.669 29.700 0.037 0.000 0.750 376 E HN 0.299 nan 8.360 nan 0.000 0.477 377 F N 1.371 121.327 119.950 0.011 0.000 2.186 377 F HA -0.136 4.297 4.527 -0.157 0.000 0.299 377 F C 2.835 178.598 175.800 -0.062 0.000 1.090 377 F CA 1.169 59.133 58.000 -0.060 0.000 1.307 377 F CB -1.350 37.585 39.000 -0.108 0.000 1.019 377 F HN 0.001 nan 8.300 nan 0.000 0.489 378 K N 0.621 121.133 120.400 0.188 0.000 2.077 378 K HA -0.234 3.990 4.320 -0.160 0.000 0.213 378 K C -0.130 176.487 176.600 0.029 0.000 1.051 378 K CA 2.366 58.709 56.287 0.093 0.000 0.929 378 K CB -2.616 29.937 32.500 0.089 0.000 0.715 378 K HN 0.253 nan 8.250 nan 0.000 0.451 379 P HA -0.062 nan 4.420 nan 0.000 0.213 379 P C 1.519 178.792 177.300 -0.044 0.000 1.170 379 P CA 0.938 64.037 63.100 -0.003 0.000 0.893 379 P CB -0.108 31.598 31.700 0.010 0.000 0.784 380 L N -1.230 119.963 121.223 -0.050 0.000 2.197 380 L HA -0.182 4.063 4.340 -0.160 0.000 0.215 380 L C 2.216 178.962 176.870 -0.207 0.000 1.095 380 L CA 1.253 56.022 54.840 -0.119 0.000 0.764 380 L CB -1.036 40.941 42.059 -0.137 0.000 0.897 380 L HN -0.094 nan 8.230 nan 0.000 0.436 381 V N -0.476 119.306 119.914 -0.219 0.000 2.500 381 V HA -0.118 3.906 4.120 -0.160 0.000 0.243 381 V C 2.942 178.897 176.094 -0.231 0.000 1.039 381 V CA 1.809 63.906 62.300 -0.339 0.000 1.053 381 V CB -0.512 31.095 31.823 -0.361 0.000 0.695 381 V HN 0.543 nan 8.190 nan 0.000 0.463 382 E N 0.223 120.346 120.200 -0.129 0.000 2.150 382 E HA -0.262 3.992 4.350 -0.160 0.000 0.193 382 E C 2.021 178.575 176.600 -0.077 0.000 0.985 382 E CA 1.326 57.676 56.400 -0.082 0.000 0.814 382 E CB -0.476 29.200 29.700 -0.040 0.000 0.752 382 E HN 0.746 nan 8.360 nan 0.000 0.466 383 E N 0.298 120.449 120.200 -0.081 0.000 2.019 383 E HA -0.180 4.074 4.350 -0.160 0.000 0.208 383 E C -0.223 176.338 176.600 -0.066 0.000 1.030 383 E CA 1.927 58.289 56.400 -0.064 0.000 0.856 383 E CB -0.707 28.953 29.700 -0.066 0.000 0.781 383 E HN 0.426 nan 8.360 nan 0.000 0.471 384 P HA -0.202 nan 4.420 nan 0.000 0.216 384 P C 1.287 178.547 177.300 -0.066 0.000 1.153 384 P CA 1.746 64.797 63.100 -0.081 0.000 0.858 384 P CB -0.197 31.430 31.700 -0.121 0.000 0.789 385 Q N -0.830 118.920 119.800 -0.083 0.000 2.135 385 Q HA -0.154 4.090 4.340 -0.160 0.000 0.204 385 Q C 2.221 178.204 176.000 -0.028 0.000 0.981 385 Q CA 1.336 57.105 55.803 -0.055 0.000 0.856 385 Q CB -0.363 28.338 28.738 -0.060 0.000 0.902 385 Q HN 0.340 nan 8.270 nan 0.000 0.425 386 N N 0.268 118.953 118.700 -0.026 0.000 2.109 386 N HA -0.077 4.567 4.740 -0.160 0.000 0.188 386 N C 1.890 177.402 175.510 0.003 0.000 1.034 386 N CA 0.886 53.931 53.050 -0.009 0.000 0.846 386 N CB -0.249 38.233 38.487 -0.009 0.000 1.010 386 N HN 0.191 nan 8.380 nan 0.000 0.425 387 L N 1.050 122.274 121.223 0.001 0.000 2.043 387 L HA -0.154 4.090 4.340 -0.160 0.000 0.212 387 L C 2.088 178.976 176.870 0.030 0.000 1.075 387 L CA 0.801 55.653 54.840 0.019 0.000 0.752 387 L CB -0.403 41.664 42.059 0.015 0.000 0.891 387 L HN 0.138 nan 8.230 nan 0.000 0.432 388 I N -0.003 120.574 120.570 0.012 0.000 2.286 388 I HA -0.279 3.795 4.170 -0.160 0.000 0.248 388 I C 2.533 178.655 176.117 0.008 0.000 1.115 388 I CA 1.477 62.783 61.300 0.009 0.000 1.392 388 I CB -0.953 37.043 38.000 -0.007 0.000 1.065 388 I HN 0.350 nan 8.210 nan 0.000 0.418 389 K N 0.702 121.108 120.400 0.010 0.000 2.001 389 K HA -0.186 4.038 4.320 -0.160 0.000 0.208 389 K C 2.122 178.737 176.600 0.026 0.000 1.048 389 K CA 1.243 57.537 56.287 0.012 0.000 0.932 389 K CB 0.037 32.543 32.500 0.011 0.000 0.715 389 K HN 0.291 nan 8.250 nan 0.000 0.437 390 Q N 0.483 120.305 119.800 0.037 0.000 1.927 390 Q HA -0.202 4.042 4.340 -0.160 0.000 0.210 390 Q C 1.947 177.999 176.000 0.088 0.000 1.001 390 Q CA 1.945 57.783 55.803 0.058 0.000 0.862 390 Q CB -0.317 28.459 28.738 0.063 0.000 0.934 390 Q HN 0.385 nan 8.270 nan 0.000 0.420 391 N N -0.014 118.757 118.700 0.119 0.000 2.182 391 N HA -0.192 4.452 4.740 -0.160 0.000 0.192 391 N C 1.740 177.277 175.510 0.046 0.000 1.007 391 N CA 1.321 54.489 53.050 0.196 0.000 0.873 391 N CB -0.279 38.353 38.487 0.241 0.000 0.998 391 N HN 0.333 nan 8.380 nan 0.000 0.436 392 c N 0.483 119.076 118.600 -0.012 0.000 2.485 392 c HA 0.057 4.531 4.570 -0.160 0.000 0.278 392 c C 2.602 176.701 174.090 0.014 0.000 1.356 392 c CA -0.212 56.077 56.329 -0.068 0.000 1.747 392 c CB -0.656 41.810 42.510 -0.074 0.000 2.001 392 c HN 0.477 nan 8.230 nan 0.000 0.501 393 E N 0.534 120.754 120.200 0.033 0.000 2.031 393 E HA -0.232 4.022 4.350 -0.160 0.000 0.193 393 E C 1.986 178.620 176.600 0.057 0.000 0.994 393 E CA 1.113 57.538 56.400 0.042 0.000 0.800 393 E CB -0.187 29.538 29.700 0.042 0.000 0.752 393 E HN 0.437 nan 8.360 nan 0.000 0.447 394 L N 0.523 121.805 121.223 0.097 0.000 1.955 394 L HA -0.208 4.036 4.340 -0.160 0.000 0.213 394 L C 2.170 179.096 176.870 0.093 0.000 1.072 394 L CA 1.912 56.843 54.840 0.151 0.000 0.755 394 L CB -0.942 41.310 42.059 0.322 0.000 0.888 394 L HN 0.209 nan 8.230 nan 0.000 0.432 395 F N 1.009 120.797 119.950 -0.270 0.000 2.111 395 F HA -0.334 4.099 4.527 -0.157 0.000 0.300 395 F C 2.405 178.068 175.800 -0.228 0.000 1.088 395 F CA 2.717 60.376 58.000 -0.568 0.000 1.243 395 F CB -0.756 37.601 39.000 -1.072 0.000 0.996 395 F HN 0.321 nan 8.300 nan 0.000 0.483 396 E N -0.045 120.169 120.200 0.025 0.000 2.333 396 E HA -0.110 4.144 4.350 -0.160 0.000 0.198 396 E C 1.839 178.382 176.600 -0.096 0.000 1.007 396 E CA 1.756 58.150 56.400 -0.009 0.000 0.845 396 E CB -1.292 28.440 29.700 0.053 0.000 0.766 396 E HN 0.740 nan 8.360 nan 0.000 0.507 397 Q N -0.090 119.658 119.800 -0.086 0.000 2.252 397 Q HA 0.374 4.618 4.340 -0.160 0.000 0.195 397 Q C 2.446 178.390 176.000 -0.093 0.000 0.974 397 Q CA 0.767 56.533 55.803 -0.061 0.000 0.846 397 Q CB -0.391 28.341 28.738 -0.009 0.000 0.943 397 Q HN 0.570 nan 8.270 nan 0.000 0.516 398 L N -0.127 121.049 121.223 -0.078 0.000 2.191 398 L HA 0.262 4.506 4.340 -0.160 0.000 0.212 398 L C 1.536 178.312 176.870 -0.156 0.000 1.103 398 L CA 0.716 55.519 54.840 -0.061 0.000 0.769 398 L CB -0.955 41.137 42.059 0.054 0.000 0.908 398 L HN 0.773 nan 8.230 nan 0.000 0.438 399 G N 0.232 108.787 108.800 -0.407 0.000 2.756 399 G HA2 -0.283 3.581 3.960 -0.160 0.000 0.678 399 G HA3 -0.283 3.581 3.960 -0.160 0.000 0.678 399 G C 0.316 174.913 174.900 -0.505 0.000 1.349 399 G CA 0.118 44.918 45.100 -0.500 0.000 0.847 399 G HN 0.301 nan 8.290 nan 0.000 0.548 400 E N -0.771 119.236 120.200 -0.322 0.000 2.031 400 E HA -0.207 4.047 4.350 -0.160 0.000 0.193 400 E C 2.059 178.783 176.600 0.207 0.000 0.994 400 E CA 2.011 58.459 56.400 0.081 0.000 0.800 400 E CB -0.206 29.636 29.700 0.236 0.000 0.752 400 E HN 0.695 nan 8.360 nan 0.000 0.447 401 Y N 1.018 121.347 120.300 0.048 0.000 2.097 401 Y HA -0.254 4.199 4.550 -0.162 0.000 0.282 401 Y C 2.455 178.388 175.900 0.054 0.000 1.152 401 Y CA 3.184 61.315 58.100 0.052 0.000 1.136 401 Y CB -0.835 37.638 38.460 0.022 0.000 0.975 401 Y HN 0.080 nan 8.280 nan 0.000 0.498 402 K N -0.361 119.993 120.400 -0.077 0.000 2.283 402 K HA -0.143 4.081 4.320 -0.160 0.000 0.202 402 K C 1.965 178.528 176.600 -0.062 0.000 1.048 402 K CA 1.427 57.619 56.287 -0.159 0.000 0.948 402 K CB -1.654 30.829 32.500 -0.028 0.000 0.742 402 K HN 0.568 nan 8.250 nan 0.000 0.458 403 F N 1.636 121.523 119.950 -0.105 0.000 2.234 403 F HA -0.021 4.407 4.527 -0.165 0.000 0.296 403 F C 2.444 178.239 175.800 -0.009 0.000 1.089 403 F CA 1.400 59.393 58.000 -0.012 0.000 1.343 403 F CB 0.130 39.198 39.000 0.112 0.000 1.040 403 F HN 0.321 nan 8.300 nan 0.000 0.498 404 Q N -0.014 119.784 119.800 -0.003 0.000 2.084 404 Q HA -0.198 4.046 4.340 -0.160 0.000 0.202 404 Q C 1.911 177.792 176.000 -0.197 0.000 0.978 404 Q CA 1.496 57.245 55.803 -0.091 0.000 0.844 404 Q CB -0.332 28.402 28.738 -0.006 0.000 0.898 404 Q HN 0.399 nan 8.270 nan 0.000 0.426 405 N N 0.863 119.405 118.700 -0.263 0.000 2.058 405 N HA -0.153 4.491 4.740 -0.160 0.000 0.191 405 N C 1.769 177.167 175.510 -0.186 0.000 1.037 405 N CA 1.439 54.339 53.050 -0.249 0.000 0.848 405 N CB -0.487 37.801 38.487 -0.331 0.000 1.021 405 N HN 0.237 nan 8.380 nan 0.000 0.422 406 A N 1.659 124.355 122.820 -0.206 0.000 1.892 406 A HA -0.130 4.094 4.320 -0.160 0.000 0.218 406 A C 2.454 179.927 177.584 -0.186 0.000 1.188 406 A CA 1.249 53.175 52.037 -0.185 0.000 0.631 406 A CB -0.951 17.920 19.000 -0.215 0.000 0.822 406 A HN 0.242 nan 8.150 nan 0.000 0.447 407 L N -0.786 120.268 121.223 -0.281 0.000 2.083 407 L HA -0.216 4.028 4.340 -0.160 0.000 0.209 407 L C 3.180 180.030 176.870 -0.033 0.000 1.083 407 L CA 1.257 55.992 54.840 -0.175 0.000 0.752 407 L CB -0.791 41.086 42.059 -0.303 0.000 0.899 407 L HN 0.511 nan 8.230 nan 0.000 0.433 408 L N -1.084 120.086 121.223 -0.089 0.000 2.046 408 L HA -0.139 4.105 4.340 -0.160 0.000 0.208 408 L C 2.591 179.459 176.870 -0.005 0.000 1.077 408 L CA 2.306 57.119 54.840 -0.045 0.000 0.747 408 L CB -1.616 40.402 42.059 -0.068 0.000 0.896 408 L HN 0.093 nan 8.230 nan 0.000 0.432 409 V N -0.505 119.390 119.914 -0.032 0.000 2.220 409 V HA -0.338 3.686 4.120 -0.160 0.000 0.246 409 V C 2.801 178.890 176.094 -0.009 0.000 1.049 409 V CA 2.307 64.592 62.300 -0.024 0.000 1.003 409 V CB -0.963 30.835 31.823 -0.040 0.000 0.634 409 V HN 0.696 nan 8.190 nan 0.000 0.444 410 R N -1.133 119.361 120.500 -0.010 0.000 2.133 410 R HA -0.248 3.996 4.340 -0.160 0.000 0.245 410 R C 2.282 178.542 176.300 -0.068 0.000 1.137 410 R CA 2.488 58.565 56.100 -0.039 0.000 0.947 410 R CB -0.649 29.628 30.300 -0.038 0.000 0.865 410 R HN 0.539 nan 8.270 nan 0.000 0.437 411 Y N 0.303 120.559 120.300 -0.073 0.000 2.352 411 Y HA -0.131 4.328 4.550 -0.153 0.000 0.292 411 Y C 2.610 178.475 175.900 -0.058 0.000 1.136 411 Y CA 1.329 59.394 58.100 -0.057 0.000 1.227 411 Y CB -0.247 38.166 38.460 -0.078 0.000 0.991 411 Y HN 0.069 nan 8.280 nan 0.000 0.545 412 T N -0.346 114.240 114.554 0.053 0.000 2.821 412 T HA -0.140 4.114 4.350 -0.160 0.000 0.267 412 T C 1.766 176.412 174.700 -0.091 0.000 1.046 412 T CA 1.272 63.359 62.100 -0.021 0.000 1.139 412 T CB -0.102 68.753 68.868 -0.022 0.000 0.871 412 T HN 0.295 nan 8.240 nan 0.000 0.454 413 K N 0.974 121.328 120.400 -0.076 0.000 2.211 413 K HA -0.016 4.208 4.320 -0.160 0.000 0.203 413 K C 2.282 178.818 176.600 -0.106 0.000 1.050 413 K CA 0.916 57.150 56.287 -0.088 0.000 0.945 413 K CB -0.016 32.449 32.500 -0.059 0.000 0.732 413 K HN 0.282 nan 8.250 nan 0.000 0.451 414 K N 0.540 120.869 120.400 -0.118 0.000 2.031 414 K HA -0.051 4.173 4.320 -0.160 0.000 0.205 414 K C 0.887 177.434 176.600 -0.088 0.000 1.049 414 K CA 1.116 57.329 56.287 -0.124 0.000 0.939 414 K CB 0.398 32.777 32.500 -0.201 0.000 0.717 414 K HN 0.034 nan 8.250 nan 0.000 0.438 415 V N -2.198 117.675 119.914 -0.068 0.000 2.554 415 V HA 0.261 4.285 4.120 -0.160 0.000 0.258 415 V C -2.722 173.305 176.094 -0.111 0.000 0.919 415 V CA -1.547 60.720 62.300 -0.055 0.000 0.910 415 V CB 1.189 33.033 31.823 0.036 0.000 1.100 415 V HN -0.089 nan 8.190 nan 0.000 0.491 416 P HA -0.118 nan 4.420 nan 0.000 0.218 416 P C 1.473 178.601 177.300 -0.288 0.000 1.148 416 P CA 1.519 64.328 63.100 -0.484 0.000 0.822 416 P CB 0.283 31.184 31.700 -1.330 0.000 0.784 417 Q N -0.621 119.092 119.800 -0.144 0.000 2.096 417 Q HA -0.069 4.175 4.340 -0.160 0.000 0.204 417 Q C 0.659 176.680 176.000 0.036 0.000 0.982 417 Q CA 0.654 56.464 55.803 0.011 0.000 0.850 417 Q CB -1.647 27.133 28.738 0.070 0.000 0.901 417 Q HN 0.084 nan 8.270 nan 0.000 0.422 418 V N 2.676 122.618 119.914 0.047 0.000 2.681 418 V HA -0.102 3.922 4.120 -0.160 0.000 0.306 418 V C 0.488 176.610 176.094 0.046 0.000 1.077 418 V CA 0.295 62.644 62.300 0.081 0.000 1.224 418 V CB -0.098 31.776 31.823 0.085 0.000 0.879 418 V HN 0.428 nan 8.190 nan 0.000 0.494 419 S N 3.330 119.059 115.700 0.049 0.000 2.544 419 S HA -0.010 4.364 4.470 -0.160 0.000 0.290 419 S C 1.375 175.993 174.600 0.030 0.000 1.276 419 S CA 0.076 58.297 58.200 0.035 0.000 1.075 419 S CB 0.703 63.919 63.200 0.026 0.000 0.849 419 S HN 0.841 nan 8.310 nan 0.000 0.494 420 T N 5.014 119.587 114.554 0.032 0.000 2.668 420 T HA -0.154 4.100 4.350 -0.160 0.000 0.265 420 T C -0.850 173.866 174.700 0.027 0.000 1.041 420 T CA 2.244 64.364 62.100 0.033 0.000 1.160 420 T CB -1.902 66.994 68.868 0.047 0.000 0.857 420 T HN 0.591 nan 8.240 nan 0.000 0.455 421 P HA -0.074 nan 4.420 nan 0.000 0.214 421 P C 1.791 179.096 177.300 0.009 0.000 1.163 421 P CA 1.379 64.492 63.100 0.020 0.000 0.883 421 P CB -0.340 31.371 31.700 0.019 0.000 0.788 422 T N 0.174 114.732 114.554 0.007 0.000 2.635 422 T HA -0.168 4.086 4.350 -0.160 0.000 0.267 422 T C 1.768 176.456 174.700 -0.020 0.000 1.040 422 T CA 1.321 63.418 62.100 -0.004 0.000 1.156 422 T CB -1.168 67.707 68.868 0.012 0.000 0.863 422 T HN 0.050 nan 8.240 nan 0.000 0.430 423 L N 0.750 121.968 121.223 -0.009 0.000 2.127 423 L HA -0.101 4.143 4.340 -0.160 0.000 0.211 423 L C 2.630 179.479 176.870 -0.036 0.000 1.089 423 L CA 0.828 55.654 54.840 -0.023 0.000 0.757 423 L CB -0.742 41.318 42.059 0.002 0.000 0.899 423 L HN 0.178 nan 8.230 nan 0.000 0.434 424 V N -0.422 119.483 119.914 -0.014 0.000 2.323 424 V HA -0.222 3.802 4.120 -0.160 0.000 0.244 424 V C 2.448 178.531 176.094 -0.018 0.000 1.041 424 V CA 1.759 64.054 62.300 -0.008 0.000 1.025 424 V CB -0.346 31.487 31.823 0.017 0.000 0.656 424 V HN 0.399 nan 8.190 nan 0.000 0.451 425 E N 0.907 121.095 120.200 -0.020 0.000 2.005 425 E HA -0.197 4.057 4.350 -0.160 0.000 0.198 425 E C 2.094 178.657 176.600 -0.062 0.000 1.010 425 E CA 2.202 58.587 56.400 -0.025 0.000 0.825 425 E CB -0.742 28.944 29.700 -0.022 0.000 0.769 425 E HN 0.231 nan 8.360 nan 0.000 0.456 426 V N 0.561 120.415 119.914 -0.100 0.000 2.250 426 V HA -0.328 3.696 4.120 -0.160 0.000 0.250 426 V C 2.480 178.444 176.094 -0.218 0.000 1.060 426 V CA 2.299 64.493 62.300 -0.176 0.000 1.030 426 V CB -0.862 30.828 31.823 -0.221 0.000 0.643 426 V HN 0.277 nan 8.190 nan 0.000 0.445 427 S N -1.018 114.559 115.700 -0.204 0.000 2.442 427 S HA -0.140 4.234 4.470 -0.160 0.000 0.236 427 S C 2.012 176.541 174.600 -0.117 0.000 1.007 427 S CA 1.114 59.184 58.200 -0.217 0.000 0.965 427 S CB -0.291 62.810 63.200 -0.165 0.000 0.773 427 S HN 0.544 nan 8.310 nan 0.000 0.504 428 R N 1.479 121.943 120.500 -0.059 0.000 2.075 428 R HA 0.033 4.277 4.340 -0.160 0.000 0.232 428 R C 1.866 178.187 176.300 0.034 0.000 1.126 428 R CA 1.180 57.286 56.100 0.010 0.000 0.963 428 R CB -0.403 29.917 30.300 0.033 0.000 0.858 428 R HN 0.402 nan 8.270 nan 0.000 0.435 429 N N 1.340 120.038 118.700 -0.004 0.000 2.080 429 N HA -0.123 4.521 4.740 -0.160 0.000 0.189 429 N C 2.014 177.544 175.510 0.032 0.000 1.036 429 N CA 1.051 54.119 53.050 0.030 0.000 0.846 429 N CB -0.432 38.025 38.487 -0.050 0.000 1.015 429 N HN 0.146 nan 8.380 nan 0.000 0.423 430 L N 0.596 121.758 121.223 -0.100 0.000 2.283 430 L HA -0.180 4.064 4.340 -0.160 0.000 0.217 430 L C 2.149 179.063 176.870 0.073 0.000 1.104 430 L CA 1.321 56.094 54.840 -0.111 0.000 0.772 430 L CB -0.659 41.224 42.059 -0.293 0.000 0.899 430 L HN 0.283 nan 8.230 nan 0.000 0.439 431 G N -1.457 107.424 108.800 0.135 0.000 2.595 431 G HA2 -0.123 3.741 3.960 -0.160 0.000 0.213 431 G HA3 -0.123 3.741 3.960 -0.160 0.000 0.213 431 G C 1.744 176.825 174.900 0.301 0.000 1.141 431 G CA 0.035 45.342 45.100 0.345 0.000 0.806 431 G HN 0.134 nan 8.290 nan 0.000 0.530 432 K N 0.496 121.025 120.400 0.215 0.000 2.147 432 K HA -0.049 4.175 4.320 -0.160 0.000 0.205 432 K C 2.734 179.358 176.600 0.041 0.000 1.049 432 K CA 0.973 57.345 56.287 0.142 0.000 0.936 432 K CB -0.778 31.814 32.500 0.153 0.000 0.722 432 K HN 0.289 nan 8.250 nan 0.000 0.446 433 V N 0.800 120.826 119.914 0.187 0.000 2.313 433 V HA -0.293 3.731 4.120 -0.160 0.000 0.253 433 V C 2.575 178.567 176.094 -0.170 0.000 1.070 433 V CA 2.290 64.663 62.300 0.121 0.000 1.057 433 V CB -1.536 30.418 31.823 0.218 0.000 0.653 433 V HN 0.597 nan 8.190 nan 0.000 0.450 434 G N 0.329 108.942 108.800 -0.310 0.000 2.433 434 G HA2 -0.266 3.598 3.960 -0.160 0.000 0.216 434 G HA3 -0.266 3.598 3.960 -0.160 0.000 0.216 434 G C 1.802 175.906 174.900 -1.327 0.000 1.186 434 G CA 1.386 45.881 45.100 -1.008 0.000 0.779 434 G HN 0.651 nan 8.290 nan 0.000 0.543 435 S N 0.260 115.394 115.700 -0.943 0.000 2.383 435 S HA -0.098 4.276 4.470 -0.160 0.000 0.227 435 S C 2.094 176.502 174.600 -0.319 0.000 1.026 435 S CA 1.711 59.646 58.200 -0.441 0.000 0.981 435 S CB -0.220 62.998 63.200 0.031 0.000 0.818 435 S HN 0.374 nan 8.310 nan 0.000 0.472 436 K N 0.838 121.057 120.400 -0.301 0.000 2.007 436 K HA 0.031 4.255 4.320 -0.160 0.000 0.206 436 K C 2.194 178.608 176.600 -0.310 0.000 1.047 436 K CA 1.403 57.521 56.287 -0.280 0.000 0.937 436 K CB -1.201 31.099 32.500 -0.332 0.000 0.718 436 K HN 0.720 nan 8.250 nan 0.000 0.438 437 c N -0.451 117.980 118.600 -0.282 0.000 2.541 437 c HA 0.211 4.685 4.570 -0.160 0.000 0.284 437 c C 2.837 176.787 174.090 -0.233 0.000 1.341 437 c CA 0.165 56.380 56.329 -0.189 0.000 1.732 437 c CB -1.046 41.417 42.510 -0.078 0.000 2.126 437 c HN 0.748 nan 8.230 nan 0.000 0.505 438 c N 2.399 120.812 118.600 -0.312 0.000 2.397 438 c HA -0.178 4.296 4.570 -0.160 0.000 0.282 438 c C 2.395 176.374 174.090 -0.185 0.000 1.252 438 c CA 1.662 57.837 56.329 -0.256 0.000 1.811 438 c CB -1.699 40.583 42.510 -0.380 0.000 2.027 438 c HN 0.724 nan 8.230 nan 0.000 0.503 439 K N -0.269 119.974 120.400 -0.261 0.000 2.551 439 K HA 0.029 4.253 4.320 -0.160 0.000 0.192 439 K C 0.214 176.709 176.600 -0.174 0.000 1.027 439 K CA 0.566 56.728 56.287 -0.207 0.000 1.059 439 K CB -0.183 32.179 32.500 -0.230 0.000 0.831 439 K HN 0.554 nan 8.250 nan 0.000 0.508 440 H N 1.476 120.511 119.070 -0.058 0.000 2.508 440 H HA 0.364 4.822 4.556 -0.163 0.000 0.344 440 H C -2.432 172.877 175.328 -0.032 0.000 1.192 440 H CA -2.640 53.382 56.048 -0.043 0.000 1.290 440 H CB 1.147 30.880 29.762 -0.048 0.000 1.571 440 H HN -0.043 nan 8.280 nan 0.000 0.555 441 P HA 0.099 nan 4.420 nan 0.000 0.284 441 P C 0.513 177.837 177.300 0.040 0.000 1.253 441 P CA -0.323 62.810 63.100 0.055 0.000 0.800 441 P CB 1.133 32.854 31.700 0.034 0.000 0.961 442 E N 2.445 122.662 120.200 0.030 0.000 2.172 442 E HA -0.325 3.929 4.350 -0.160 0.000 0.213 442 E C 2.005 178.619 176.600 0.023 0.000 1.051 442 E CA 2.693 59.108 56.400 0.025 0.000 0.860 442 E CB -0.987 28.728 29.700 0.025 0.000 0.755 442 E HN 0.554 nan 8.360 nan 0.000 0.462 443 A N -0.028 122.802 122.820 0.017 0.000 2.042 443 A HA -0.244 3.980 4.320 -0.160 0.000 0.222 443 A C 1.663 179.236 177.584 -0.018 0.000 1.167 443 A CA 1.757 53.800 52.037 0.009 0.000 0.649 443 A CB -0.133 18.864 19.000 -0.004 0.000 0.809 443 A HN 0.001 nan 8.150 nan 0.000 0.457 444 K N -1.543 118.831 120.400 -0.044 0.000 2.402 444 K HA 0.219 4.443 4.320 -0.160 0.000 0.203 444 K C 1.735 178.294 176.600 -0.068 0.000 1.077 444 K CA 0.028 56.246 56.287 -0.115 0.000 1.051 444 K CB 0.122 32.451 32.500 -0.284 0.000 0.907 444 K HN 0.465 nan 8.250 nan 0.000 0.554 445 R N 0.765 121.271 120.500 0.011 0.000 2.070 445 R HA 0.026 4.270 4.340 -0.160 0.000 0.232 445 R C 2.318 178.631 176.300 0.021 0.000 1.138 445 R CA 1.656 57.782 56.100 0.044 0.000 0.936 445 R CB -0.217 30.103 30.300 0.034 0.000 0.839 445 R HN 0.081 nan 8.270 nan 0.000 0.429 446 M N 1.194 120.798 119.600 0.007 0.000 2.082 446 M HA -0.121 4.263 4.480 -0.160 0.000 0.258 446 M C -0.953 175.348 176.300 0.001 0.000 1.069 446 M CA 1.945 57.242 55.300 -0.005 0.000 1.102 446 M CB -0.799 31.787 32.600 -0.023 0.000 1.336 446 M HN -0.023 nan 8.290 nan 0.000 0.404 447 P HA -0.138 nan 4.420 nan 0.000 0.217 447 P C 1.797 179.110 177.300 0.022 0.000 1.150 447 P CA 1.508 64.609 63.100 0.002 0.000 0.832 447 P CB -0.542 31.146 31.700 -0.020 0.000 0.787 448 c N 0.170 118.782 118.600 0.021 0.000 2.436 448 c HA -0.033 4.441 4.570 -0.160 0.000 0.277 448 c C 2.996 177.131 174.090 0.075 0.000 1.241 448 c CA 1.766 58.124 56.329 0.049 0.000 1.721 448 c CB -1.589 40.981 42.510 0.100 0.000 2.043 448 c HN 0.250 nan 8.230 nan 0.000 0.472 449 A N -0.110 122.745 122.820 0.058 0.000 1.828 449 A HA -0.197 4.027 4.320 -0.160 0.000 0.215 449 A C 2.161 179.790 177.584 0.074 0.000 1.203 449 A CA 1.838 53.915 52.037 0.066 0.000 0.614 449 A CB -1.234 17.782 19.000 0.027 0.000 0.844 449 A HN 0.760 nan 8.150 nan 0.000 0.445 450 E N -0.668 119.551 120.200 0.032 0.000 2.265 450 E HA -0.190 4.064 4.350 -0.160 0.000 0.196 450 E C 0.982 177.590 176.600 0.014 0.000 0.996 450 E CA 1.206 57.612 56.400 0.010 0.000 0.832 450 E CB -0.033 29.656 29.700 -0.019 0.000 0.756 450 E HN 0.569 nan 8.360 nan 0.000 0.491 451 D N -0.733 119.697 120.400 0.049 0.000 2.240 451 D HA -0.109 4.435 4.640 -0.160 0.000 0.206 451 D C 1.446 177.781 176.300 0.059 0.000 0.963 451 D CA 0.395 54.428 54.000 0.055 0.000 0.863 451 D CB -0.091 40.768 40.800 0.097 0.000 0.973 451 D HN 0.251 nan 8.370 nan 0.000 0.501 452 Y N 1.868 122.148 120.300 -0.033 0.000 2.200 452 Y HA -0.154 4.289 4.550 -0.179 0.000 0.290 452 Y C 2.083 177.943 175.900 -0.067 0.000 1.137 452 Y CA 0.771 58.843 58.100 -0.047 0.000 1.163 452 Y CB -0.480 37.958 38.460 -0.038 0.000 0.988 452 Y HN -0.125 nan 8.280 nan 0.000 0.518 453 L N -0.236 120.894 121.223 -0.154 0.000 2.127 453 L HA -0.194 4.050 4.340 -0.160 0.000 0.211 453 L C 2.291 179.015 176.870 -0.243 0.000 1.089 453 L CA 2.120 56.820 54.840 -0.234 0.000 0.757 453 L CB -1.004 41.000 42.059 -0.092 0.000 0.899 453 L HN 0.179 nan 8.230 nan 0.000 0.434 454 S N -1.657 113.940 115.700 -0.172 0.000 2.402 454 S HA -0.106 4.268 4.470 -0.160 0.000 0.229 454 S C 1.925 176.400 174.600 -0.210 0.000 1.021 454 S CA 1.159 59.263 58.200 -0.160 0.000 0.974 454 S CB -0.220 62.908 63.200 -0.120 0.000 0.800 454 S HN 0.333 nan 8.310 nan 0.000 0.484 455 V N 1.268 121.028 119.914 -0.255 0.000 2.255 455 V HA -0.092 3.932 4.120 -0.160 0.000 0.243 455 V C 2.307 178.214 176.094 -0.312 0.000 1.038 455 V CA 1.277 63.417 62.300 -0.268 0.000 1.008 455 V CB -0.694 30.985 31.823 -0.241 0.000 0.645 455 V HN 0.325 nan 8.190 nan 0.000 0.449 456 V N 0.018 119.662 119.914 -0.449 0.000 2.453 456 V HA -0.263 3.761 4.120 -0.160 0.000 0.252 456 V C 2.223 178.115 176.094 -0.337 0.000 1.068 456 V CA 1.827 63.881 62.300 -0.410 0.000 1.070 456 V CB -0.561 30.960 31.823 -0.504 0.000 0.664 456 V HN 0.451 nan 8.190 nan 0.000 0.461 457 L N -0.060 120.967 121.223 -0.326 0.000 2.313 457 L HA -0.051 4.193 4.340 -0.160 0.000 0.214 457 L C 2.289 179.028 176.870 -0.217 0.000 1.119 457 L CA 1.134 55.773 54.840 -0.336 0.000 0.809 457 L CB -0.540 41.320 42.059 -0.332 0.000 0.933 457 L HN 0.420 nan 8.230 nan 0.000 0.449 458 N N 0.136 118.728 118.700 -0.181 0.000 2.216 458 N HA -0.180 4.464 4.740 -0.160 0.000 0.183 458 N C 1.835 177.272 175.510 -0.122 0.000 1.017 458 N CA 1.156 54.131 53.050 -0.124 0.000 0.861 458 N CB 0.146 38.547 38.487 -0.143 0.000 0.986 458 N HN 0.236 nan 8.380 nan 0.000 0.428 459 Q N -0.304 119.405 119.800 -0.152 0.000 1.975 459 Q HA -0.165 4.079 4.340 -0.160 0.000 0.205 459 Q C 1.945 177.888 176.000 -0.094 0.000 0.990 459 Q CA 1.735 57.463 55.803 -0.125 0.000 0.845 459 Q CB -0.382 28.273 28.738 -0.138 0.000 0.913 459 Q HN 0.382 nan 8.270 nan 0.000 0.420 460 L N 0.452 121.599 121.223 -0.127 0.000 2.051 460 L HA -0.252 3.992 4.340 -0.160 0.000 0.214 460 L C 2.168 179.036 176.870 -0.004 0.000 1.076 460 L CA 1.871 56.658 54.840 -0.088 0.000 0.758 460 L CB -0.910 41.036 42.059 -0.187 0.000 0.890 460 L HN 0.352 nan 8.230 nan 0.000 0.433 461 c N -1.186 117.405 118.600 -0.015 0.000 2.413 461 c HA -0.181 4.293 4.570 -0.160 0.000 0.278 461 c C 2.845 176.974 174.090 0.065 0.000 1.224 461 c CA 1.393 57.757 56.329 0.058 0.000 1.732 461 c CB -1.178 41.367 42.510 0.058 0.000 2.050 461 c HN 0.654 nan 8.230 nan 0.000 0.463 462 V N 0.194 120.105 119.914 -0.004 0.000 2.255 462 V HA -0.222 3.802 4.120 -0.160 0.000 0.247 462 V C 2.192 178.285 176.094 -0.002 0.000 1.051 462 V CA 2.127 64.410 62.300 -0.028 0.000 1.018 462 V CB -1.280 30.486 31.823 -0.096 0.000 0.641 462 V HN 0.593 nan 8.190 nan 0.000 0.445 463 L N 0.040 121.264 121.223 0.002 0.000 2.043 463 L HA -0.236 4.008 4.340 -0.160 0.000 0.212 463 L C 2.804 179.694 176.870 0.033 0.000 1.075 463 L CA 2.549 57.394 54.840 0.009 0.000 0.752 463 L CB -0.930 41.131 42.059 0.004 0.000 0.891 463 L HN 0.526 nan 8.230 nan 0.000 0.432 464 H N 0.084 119.146 119.070 -0.013 0.000 2.293 464 H HA -0.238 4.220 4.556 -0.164 0.000 0.300 464 H C 2.221 177.547 175.328 -0.003 0.000 1.082 464 H CA 2.018 58.068 56.048 0.003 0.000 1.308 464 H CB 0.032 29.811 29.762 0.028 0.000 1.375 464 H HN 0.283 nan 8.280 nan 0.000 0.495 465 E N 0.209 120.442 120.200 0.055 0.000 2.284 465 E HA -0.294 3.960 4.350 -0.160 0.000 0.200 465 E C 2.308 178.856 176.600 -0.087 0.000 1.008 465 E CA 1.673 58.066 56.400 -0.011 0.000 0.829 465 E CB -0.105 29.605 29.700 0.016 0.000 0.744 465 E HN 0.638 nan 8.360 nan 0.000 0.491 466 K N 0.218 120.567 120.400 -0.086 0.000 1.985 466 K HA -0.095 4.129 4.320 -0.160 0.000 0.210 466 K C 1.507 178.040 176.600 -0.112 0.000 1.047 466 K CA 1.824 58.063 56.287 -0.080 0.000 0.932 466 K CB -1.137 31.330 32.500 -0.056 0.000 0.716 466 K HN 0.319 nan 8.250 nan 0.000 0.439 467 T N 0.114 114.570 114.554 -0.163 0.000 3.150 467 T HA 0.380 4.634 4.350 -0.160 0.000 0.383 467 T C -3.071 171.427 174.700 -0.337 0.000 1.313 467 T CA -1.782 60.213 62.100 -0.176 0.000 1.235 467 T CB 1.415 70.217 68.868 -0.110 0.000 1.088 467 T HN 0.234 nan 8.240 nan 0.000 0.556 468 P HA 0.114 nan 4.420 nan 0.000 0.264 468 P C 0.984 178.157 177.300 -0.212 0.000 1.229 468 P CA -0.247 62.526 63.100 -0.545 0.000 0.780 468 P CB 1.135 32.731 31.700 -0.174 0.000 0.808 469 V N 0.962 120.821 119.914 -0.091 0.000 3.570 469 V HA 0.231 4.255 4.120 -0.160 0.000 0.257 469 V C 0.782 176.979 176.094 0.172 0.000 1.272 469 V CA 0.444 62.787 62.300 0.072 0.000 1.079 469 V CB 0.140 31.998 31.823 0.059 0.000 0.829 469 V HN 0.499 nan 8.190 nan 0.000 0.454 470 S N 0.772 116.679 115.700 0.345 0.000 2.552 470 S HA 0.386 4.760 4.470 -0.160 0.000 0.314 470 S C 0.342 175.004 174.600 0.102 0.000 1.099 470 S CA -0.433 57.864 58.200 0.162 0.000 1.070 470 S CB 1.378 64.623 63.200 0.075 0.000 0.998 470 S HN 0.388 nan 8.310 nan 0.000 0.474 471 D N 4.121 124.553 120.400 0.053 0.000 2.219 471 D HA -0.046 4.498 4.640 -0.160 0.000 0.205 471 D C 1.708 177.980 176.300 -0.046 0.000 0.970 471 D CA 0.918 54.930 54.000 0.021 0.000 0.851 471 D CB 0.098 40.905 40.800 0.012 0.000 0.943 471 D HN 0.619 nan 8.370 nan 0.000 0.488 472 R N 0.458 120.915 120.500 -0.073 0.000 2.120 472 R HA -0.041 4.203 4.340 -0.160 0.000 0.234 472 R C 2.353 178.513 176.300 -0.234 0.000 1.123 472 R CA 0.491 56.506 56.100 -0.142 0.000 0.975 472 R CB -0.220 30.003 30.300 -0.128 0.000 0.866 472 R HN 0.071 nan 8.270 nan 0.000 0.446 473 V N 0.406 120.186 119.914 -0.223 0.000 2.379 473 V HA -0.193 3.831 4.120 -0.160 0.000 0.245 473 V C 2.080 178.025 176.094 -0.249 0.000 1.044 473 V CA 2.035 64.156 62.300 -0.299 0.000 1.036 473 V CB -0.396 31.037 31.823 -0.650 0.000 0.664 473 V HN 0.359 nan 8.190 nan 0.000 0.453 474 T N -0.323 114.136 114.554 -0.159 0.000 2.674 474 T HA -0.245 4.009 4.350 -0.160 0.000 0.265 474 T C 1.939 176.612 174.700 -0.046 0.000 1.039 474 T CA 1.909 63.995 62.100 -0.023 0.000 1.150 474 T CB -0.186 68.719 68.868 0.063 0.000 0.864 474 T HN 0.409 nan 8.240 nan 0.000 0.427 475 K N 0.229 120.580 120.400 -0.082 0.000 1.987 475 K HA -0.163 4.061 4.320 -0.160 0.000 0.216 475 K C 2.566 179.099 176.600 -0.112 0.000 1.051 475 K CA 1.821 58.057 56.287 -0.084 0.000 0.942 475 K CB -0.599 31.839 32.500 -0.104 0.000 0.722 475 K HN 0.304 nan 8.250 nan 0.000 0.444 476 c N 0.556 119.010 118.600 -0.244 0.000 2.396 476 c HA -0.199 4.275 4.570 -0.160 0.000 0.277 476 c C 2.962 177.010 174.090 -0.069 0.000 1.231 476 c CA 0.859 57.001 56.329 -0.312 0.000 1.775 476 c CB -1.027 40.920 42.510 -0.937 0.000 2.036 476 c HN 0.674 nan 8.230 nan 0.000 0.484 477 c N 0.119 118.729 118.600 0.017 0.000 2.467 477 c HA -0.038 4.436 4.570 -0.160 0.000 0.279 477 c C 2.789 176.998 174.090 0.198 0.000 1.347 477 c CA 1.740 58.159 56.329 0.150 0.000 1.748 477 c CB -1.503 41.090 42.510 0.138 0.000 1.977 477 c HN 0.841 nan 8.230 nan 0.000 0.501 478 T N -2.145 112.484 114.554 0.126 0.000 3.037 478 T HA 0.006 4.260 4.350 -0.160 0.000 0.251 478 T C 1.536 176.355 174.700 0.198 0.000 1.079 478 T CA 0.677 62.864 62.100 0.144 0.000 1.067 478 T CB -0.296 68.597 68.868 0.042 0.000 0.948 478 T HN 0.579 nan 8.240 nan 0.000 0.496 479 E N 1.322 121.592 120.200 0.117 0.000 2.106 479 E HA -0.038 4.216 4.350 -0.160 0.000 0.192 479 E C 0.206 176.863 176.600 0.096 0.000 0.984 479 E CA 0.875 57.324 56.400 0.082 0.000 0.806 479 E CB 0.142 29.847 29.700 0.010 0.000 0.750 479 E HN 0.502 nan 8.360 nan 0.000 0.458 480 S N -0.636 115.103 115.700 0.064 0.000 2.428 480 S HA 0.048 4.422 4.470 -0.160 0.000 0.269 480 S C 0.118 174.548 174.600 -0.283 0.000 1.026 480 S CA -0.662 57.484 58.200 -0.089 0.000 1.019 480 S CB 0.668 63.826 63.200 -0.069 0.000 1.191 480 S HN 0.181 nan 8.310 nan 0.000 0.429 481 L N 5.768 126.493 121.223 -0.830 0.000 2.089 481 L HA -0.021 4.223 4.340 -0.160 0.000 0.213 481 L C 1.996 178.635 176.870 -0.384 0.000 1.079 481 L CA 2.484 56.795 54.840 -0.881 0.000 0.758 481 L CB -0.529 40.599 42.059 -1.552 0.000 0.891 481 L HN 0.722 nan 8.230 nan 0.000 0.433 482 V N -0.987 118.746 119.914 -0.302 0.000 2.591 482 V HA -0.169 3.855 4.120 -0.160 0.000 0.249 482 V C 1.748 177.774 176.094 -0.114 0.000 1.053 482 V CA 1.864 64.063 62.300 -0.168 0.000 1.068 482 V CB -0.844 30.899 31.823 -0.133 0.000 0.689 482 V HN 0.528 nan 8.190 nan 0.000 0.462 483 N N -0.578 118.059 118.700 -0.105 0.000 2.270 483 N HA 0.103 4.747 4.740 -0.160 0.000 0.198 483 N C 1.726 177.222 175.510 -0.023 0.000 1.117 483 N CA -0.273 52.740 53.050 -0.062 0.000 0.845 483 N CB 0.146 38.598 38.487 -0.058 0.000 0.980 483 N HN 0.394 nan 8.380 nan 0.000 0.486 484 R N 0.966 121.466 120.500 -0.001 0.000 2.112 484 R HA -0.134 4.110 4.340 -0.160 0.000 0.242 484 R C 2.122 178.547 176.300 0.209 0.000 1.137 484 R CA 1.216 57.387 56.100 0.118 0.000 0.944 484 R CB -0.225 30.156 30.300 0.135 0.000 0.857 484 R HN 0.184 nan 8.270 nan 0.000 0.435 485 R N 0.426 120.992 120.500 0.111 0.000 2.103 485 R HA -0.110 4.134 4.340 -0.160 0.000 0.242 485 R C -0.784 175.577 176.300 0.102 0.000 1.142 485 R CA 1.698 57.863 56.100 0.107 0.000 0.960 485 R CB -1.189 29.126 30.300 0.025 0.000 0.858 485 R HN 0.203 nan 8.270 nan 0.000 0.439 486 P HA -0.061 nan 4.420 nan 0.000 0.216 486 P C 1.627 178.930 177.300 0.004 0.000 1.153 486 P CA 0.772 63.879 63.100 0.011 0.000 0.844 486 P CB -0.206 31.482 31.700 -0.020 0.000 0.787 487 c N -1.543 117.050 118.600 -0.012 0.000 2.413 487 c HA -0.170 4.304 4.570 -0.160 0.000 0.276 487 c C 2.381 176.377 174.090 -0.158 0.000 1.236 487 c CA 0.904 57.171 56.329 -0.104 0.000 1.735 487 c CB -2.117 40.298 42.510 -0.159 0.000 2.031 487 c HN 0.065 nan 8.230 nan 0.000 0.474 488 F N 1.029 120.949 119.950 -0.051 0.000 2.186 488 F HA -0.038 4.399 4.527 -0.151 0.000 0.299 488 F C 2.792 178.521 175.800 -0.119 0.000 1.090 488 F CA 1.859 59.818 58.000 -0.069 0.000 1.307 488 F CB -0.528 38.478 39.000 0.009 0.000 1.019 488 F HN 0.118 nan 8.300 nan 0.000 0.489 489 S N -0.463 115.294 115.700 0.094 0.000 2.447 489 S HA -0.075 4.299 4.470 -0.160 0.000 0.233 489 S C 2.256 176.833 174.600 -0.039 0.000 1.006 489 S CA 0.765 58.972 58.200 0.011 0.000 0.957 489 S CB -0.409 62.805 63.200 0.024 0.000 0.773 489 S HN 0.348 nan 8.310 nan 0.000 0.507 490 A N 1.188 123.979 122.820 -0.049 0.000 1.929 490 A HA 0.170 4.394 4.320 -0.160 0.000 0.216 490 A C 0.877 178.411 177.584 -0.084 0.000 1.176 490 A CA 0.493 52.491 52.037 -0.065 0.000 0.628 490 A CB -0.480 18.477 19.000 -0.072 0.000 0.816 490 A HN 0.428 nan 8.150 nan 0.000 0.444 491 L N 0.362 121.519 121.223 -0.111 0.000 2.540 491 L HA 0.020 4.264 4.340 -0.160 0.000 0.276 491 L C 1.326 178.125 176.870 -0.118 0.000 1.212 491 L CA -0.230 54.535 54.840 -0.124 0.000 0.893 491 L CB 0.435 42.401 42.059 -0.155 0.000 1.138 491 L HN 0.433 nan 8.230 nan 0.000 0.491 492 E N 3.000 123.143 120.200 -0.095 0.000 2.587 492 E HA 0.225 4.479 4.350 -0.160 0.000 0.260 492 E C -0.711 175.839 176.600 -0.082 0.000 0.928 492 E CA 0.178 56.529 56.400 -0.083 0.000 1.084 492 E CB 0.536 30.202 29.700 -0.057 0.000 2.100 492 E HN 0.295 nan 8.360 nan 0.000 0.551 493 V N 0.460 120.341 119.914 -0.056 0.000 2.760 493 V HA 0.488 4.512 4.120 -0.160 0.000 0.309 493 V C -1.028 175.052 176.094 -0.023 0.000 1.077 493 V CA -0.968 61.307 62.300 -0.042 0.000 0.910 493 V CB 1.769 33.581 31.823 -0.018 0.000 1.008 493 V HN 0.321 nan 8.190 nan 0.000 0.424 494 D N 3.656 124.046 120.400 -0.018 0.000 2.382 494 D HA 0.125 4.669 4.640 -0.160 0.000 0.259 494 D C 0.929 177.264 176.300 0.058 0.000 1.224 494 D CA 0.458 54.465 54.000 0.013 0.000 0.894 494 D CB 1.415 42.227 40.800 0.019 0.000 1.127 494 D HN 0.808 nan 8.370 nan 0.000 0.487 495 E N 1.310 121.531 120.200 0.036 0.000 2.502 495 E HA -0.050 4.204 4.350 -0.160 0.000 0.194 495 E C 1.296 177.924 176.600 0.045 0.000 1.062 495 E CA 0.465 56.887 56.400 0.038 0.000 0.867 495 E CB 0.315 30.024 29.700 0.014 0.000 0.888 495 E HN 0.550 nan 8.360 nan 0.000 0.510 496 T N -2.379 112.213 114.554 0.062 0.000 3.054 496 T HA -0.011 4.243 4.350 -0.160 0.000 0.255 496 T C 0.328 175.080 174.700 0.087 0.000 1.035 496 T CA -0.513 61.619 62.100 0.054 0.000 0.941 496 T CB -0.250 68.642 68.868 0.040 0.000 1.026 496 T HN 0.068 nan 8.240 nan 0.000 0.533 497 Y N 2.654 122.952 120.300 -0.002 0.000 2.544 497 Y HA 0.440 4.896 4.550 -0.157 0.000 0.330 497 Y C -0.177 175.726 175.900 0.005 0.000 1.136 497 Y CA -1.409 56.693 58.100 0.003 0.000 1.417 497 Y CB 0.686 39.150 38.460 0.006 0.000 1.229 497 Y HN 0.066 nan 8.280 nan 0.000 0.532 498 V N 10.016 129.575 119.914 -0.592 0.000 2.328 498 V HA 0.466 4.490 4.120 -0.160 0.000 0.278 498 V C -2.361 173.206 176.094 -0.877 0.000 1.021 498 V CA -2.481 59.501 62.300 -0.531 0.000 0.838 498 V CB 0.574 32.245 31.823 -0.254 0.000 0.999 498 V HN 0.808 nan 8.190 nan 0.000 0.447 499 P HA 0.067 nan 4.420 nan 0.000 0.266 499 P C -0.355 176.823 177.300 -0.203 0.000 1.186 499 P CA 0.277 63.120 63.100 -0.428 0.000 0.767 499 P CB 0.283 31.900 31.700 -0.138 0.000 0.820 500 K N 1.033 121.412 120.400 -0.036 0.000 2.126 500 K HA 0.243 4.467 4.320 -0.160 0.000 0.257 500 K C 0.149 176.769 176.600 0.033 0.000 1.007 500 K CA -0.532 55.764 56.287 0.015 0.000 0.928 500 K CB 0.754 33.304 32.500 0.084 0.000 1.013 500 K HN 0.418 nan 8.250 nan 0.000 0.473 501 E N 0.848 121.060 120.200 0.021 0.000 2.197 501 E HA 0.335 4.589 4.350 -0.160 0.000 0.281 501 E C -0.175 176.458 176.600 0.055 0.000 0.995 501 E CA -0.656 55.767 56.400 0.039 0.000 0.808 501 E CB 0.794 30.495 29.700 0.002 0.000 1.093 501 E HN 0.441 nan 8.360 nan 0.000 0.394 502 F N 2.290 122.217 119.950 -0.037 0.000 2.633 502 F HA 0.318 4.748 4.527 -0.161 0.000 0.338 502 F C 0.687 176.416 175.800 -0.118 0.000 1.206 502 F CA 0.647 58.604 58.000 -0.072 0.000 1.378 502 F CB 0.010 38.973 39.000 -0.062 0.000 1.116 502 F HN 0.639 nan 8.300 nan 0.000 0.615 503 N N 1.173 118.833 118.700 -1.732 0.000 2.636 503 N HA 0.568 5.212 4.740 -0.160 0.000 0.261 503 N C 0.152 174.676 175.510 -1.643 0.000 1.195 503 N CA -0.407 51.874 53.050 -1.282 0.000 0.902 503 N CB 0.849 38.972 38.487 -0.607 0.000 1.627 503 N HN 1.004 nan 8.380 nan 0.000 0.491 504 A N -0.230 122.022 122.820 -0.946 0.000 1.908 504 A HA -0.059 4.165 4.320 -0.160 0.000 0.218 504 A C 1.571 178.812 177.584 -0.572 0.000 1.181 504 A CA 2.188 53.838 52.037 -0.644 0.000 0.627 504 A CB -0.250 18.569 19.000 -0.303 0.000 0.818 504 A HN 0.763 nan 8.150 nan 0.000 0.445 505 E N -0.433 119.502 120.200 -0.441 0.000 2.285 505 E HA -0.057 4.197 4.350 -0.160 0.000 0.194 505 E C 1.959 178.389 176.600 -0.284 0.000 0.997 505 E CA 1.129 57.356 56.400 -0.288 0.000 0.845 505 E CB -1.072 28.512 29.700 -0.193 0.000 0.782 505 E HN 0.569 nan 8.360 nan 0.000 0.491 506 T N 1.278 115.584 114.554 -0.414 0.000 2.714 506 T HA -0.182 4.072 4.350 -0.160 0.000 0.268 506 T C 0.539 175.200 174.700 -0.065 0.000 1.036 506 T CA 1.625 63.575 62.100 -0.250 0.000 1.148 506 T CB -0.317 68.368 68.868 -0.305 0.000 0.856 506 T HN 0.246 nan 8.240 nan 0.000 0.462 507 F N -0.325 119.546 119.950 -0.131 0.000 2.588 507 F HA 0.675 5.105 4.527 -0.161 0.000 0.318 507 F C -0.834 174.794 175.800 -0.287 0.000 1.155 507 F CA -1.617 56.289 58.000 -0.156 0.000 0.967 507 F CB 0.716 39.631 39.000 -0.142 0.000 1.236 507 F HN -0.396 nan 8.300 nan 0.000 0.455 508 T N 3.321 117.934 114.554 0.098 0.000 2.934 508 T HA 0.456 4.710 4.350 -0.160 0.000 0.283 508 T C -0.159 174.672 174.700 0.218 0.000 1.005 508 T CA -0.184 61.958 62.100 0.069 0.000 1.041 508 T CB 0.904 69.814 68.868 0.070 0.000 1.042 508 T HN 0.679 nan 8.240 nan 0.000 0.505 509 F N 0.037 120.149 119.950 0.269 0.000 2.764 509 F HA 0.228 4.659 4.527 -0.161 0.000 0.310 509 F C 1.793 177.619 175.800 0.042 0.000 1.124 509 F CA -1.017 57.173 58.000 0.317 0.000 1.252 509 F CB -0.215 39.117 39.000 0.554 0.000 1.010 509 F HN 0.819 nan 8.300 nan 0.000 0.518 510 H N 0.561 119.693 119.070 0.103 0.000 3.134 510 H HA 0.233 4.693 4.556 -0.160 0.000 0.326 510 H C 1.318 176.276 175.328 -0.617 0.000 1.017 510 H CA 0.252 56.202 56.048 -0.163 0.000 1.359 510 H CB 0.535 30.256 29.762 -0.069 0.000 1.300 510 H HN 0.407 nan 8.280 nan 0.000 0.596 511 A N 1.857 124.143 122.820 -0.889 0.000 2.172 511 A HA -0.099 4.125 4.320 -0.160 0.000 0.216 511 A C 2.103 179.426 177.584 -0.435 0.000 1.154 511 A CA 1.244 52.564 52.037 -1.196 0.000 0.701 511 A CB -0.371 18.294 19.000 -0.558 0.000 0.789 511 A HN 0.988 nan 8.150 nan 0.000 0.465 512 D N 0.199 120.444 120.400 -0.258 0.000 2.397 512 D HA -0.166 4.378 4.640 -0.160 0.000 0.219 512 D C 1.383 177.648 176.300 -0.057 0.000 0.975 512 D CA 1.434 55.370 54.000 -0.107 0.000 0.940 512 D CB -0.835 39.926 40.800 -0.065 0.000 0.884 512 D HN 0.509 nan 8.370 nan 0.000 0.505 513 I N 0.364 120.896 120.570 -0.064 0.000 2.761 513 I HA -0.103 3.971 4.170 -0.160 0.000 0.261 513 I C 2.655 178.800 176.117 0.046 0.000 1.198 513 I CA 0.974 62.291 61.300 0.027 0.000 1.482 513 I CB -1.226 36.836 38.000 0.103 0.000 1.100 513 I HN 0.350 nan 8.210 nan 0.000 0.445 514 c N -0.194 118.433 118.600 0.044 0.000 2.491 514 c HA 0.032 4.506 4.570 -0.160 0.000 0.277 514 c C 2.804 176.907 174.090 0.023 0.000 1.455 514 c CA 1.399 57.755 56.329 0.046 0.000 1.758 514 c CB -1.926 40.620 42.510 0.060 0.000 1.745 514 c HN 0.752 nan 8.230 nan 0.000 0.558 515 T N -0.105 114.458 114.554 0.015 0.000 3.040 515 T HA 0.232 4.486 4.350 -0.160 0.000 0.252 515 T C 0.631 175.340 174.700 0.015 0.000 1.064 515 T CA 0.089 62.196 62.100 0.012 0.000 1.110 515 T CB -0.108 68.765 68.868 0.007 0.000 0.921 515 T HN 0.369 nan 8.240 nan 0.000 0.480 516 L N 3.165 124.399 121.223 0.019 0.000 2.482 516 L HA 0.225 4.469 4.340 -0.160 0.000 0.273 516 L C 1.211 178.092 176.870 0.018 0.000 1.228 516 L CA -0.590 54.263 54.840 0.022 0.000 0.827 516 L CB 0.307 42.383 42.059 0.030 0.000 1.099 516 L HN 0.330 nan 8.230 nan 0.000 0.494 517 S N 0.183 115.894 115.700 0.018 0.000 2.598 517 S HA -0.034 4.340 4.470 -0.160 0.000 0.256 517 S C 0.889 175.493 174.600 0.007 0.000 1.350 517 S CA -0.279 57.928 58.200 0.013 0.000 0.984 517 S CB 0.947 64.157 63.200 0.016 0.000 0.930 517 S HN 0.680 nan 8.310 nan 0.000 0.577 518 E N 1.268 121.466 120.200 -0.003 0.000 2.118 518 E HA -0.113 4.141 4.350 -0.160 0.000 0.195 518 E C 2.278 178.867 176.600 -0.019 0.000 0.992 518 E CA 2.300 58.689 56.400 -0.018 0.000 0.804 518 E CB -0.971 28.712 29.700 -0.029 0.000 0.741 518 E HN 0.780 nan 8.360 nan 0.000 0.458 519 K N 0.432 120.831 120.400 -0.003 0.000 1.985 519 K HA -0.072 4.152 4.320 -0.160 0.000 0.210 519 K C 2.375 178.990 176.600 0.025 0.000 1.047 519 K CA 2.277 58.570 56.287 0.010 0.000 0.932 519 K CB -1.835 30.680 32.500 0.025 0.000 0.716 519 K HN 0.419 nan 8.250 nan 0.000 0.439 520 E N 0.830 121.048 120.200 0.030 0.000 2.396 520 E HA -0.186 4.068 4.350 -0.160 0.000 0.200 520 E C 2.017 178.644 176.600 0.045 0.000 1.023 520 E CA 1.593 58.017 56.400 0.040 0.000 0.857 520 E CB -0.605 29.118 29.700 0.038 0.000 0.775 520 E HN 0.660 nan 8.360 nan 0.000 0.525 521 R N -0.799 119.719 120.500 0.031 0.000 2.066 521 R HA -0.029 4.215 4.340 -0.160 0.000 0.224 521 R C 2.639 178.962 176.300 0.039 0.000 1.122 521 R CA 1.233 57.352 56.100 0.033 0.000 0.974 521 R CB -0.024 30.280 30.300 0.007 0.000 0.871 521 R HN 0.506 nan 8.270 nan 0.000 0.435 522 Q N 0.174 119.983 119.800 0.015 0.000 2.084 522 Q HA -0.140 4.104 4.340 -0.160 0.000 0.202 522 Q C 2.107 178.187 176.000 0.133 0.000 0.978 522 Q CA 1.649 57.481 55.803 0.049 0.000 0.844 522 Q CB -0.051 28.685 28.738 -0.004 0.000 0.898 522 Q HN 0.410 nan 8.270 nan 0.000 0.426 523 I N 0.894 121.524 120.570 0.100 0.000 2.264 523 I HA -0.318 3.756 4.170 -0.160 0.000 0.248 523 I C 2.765 178.937 176.117 0.092 0.000 1.111 523 I CA 1.676 63.033 61.300 0.096 0.000 1.382 523 I CB -0.469 37.575 38.000 0.073 0.000 1.060 523 I HN 0.204 nan 8.210 nan 0.000 0.418 524 K N 1.076 121.532 120.400 0.094 0.000 2.076 524 K HA -0.130 4.094 4.320 -0.160 0.000 0.204 524 K C 2.077 178.740 176.600 0.105 0.000 1.051 524 K CA 1.409 57.758 56.287 0.103 0.000 0.949 524 K CB -0.657 31.914 32.500 0.119 0.000 0.726 524 K HN 0.284 nan 8.250 nan 0.000 0.443 525 K N 0.184 120.650 120.400 0.111 0.000 2.209 525 K HA -0.164 4.060 4.320 -0.160 0.000 0.204 525 K C 2.301 178.970 176.600 0.115 0.000 1.048 525 K CA 1.597 57.953 56.287 0.115 0.000 0.940 525 K CB 0.004 32.584 32.500 0.134 0.000 0.729 525 K HN 0.608 nan 8.250 nan 0.000 0.451 526 Q N -1.184 118.687 119.800 0.119 0.000 2.204 526 Q HA -0.013 4.231 4.340 -0.160 0.000 0.198 526 Q C 1.716 177.750 176.000 0.057 0.000 0.946 526 Q CA 1.285 57.138 55.803 0.083 0.000 0.859 526 Q CB 0.448 29.239 28.738 0.089 0.000 0.946 526 Q HN 0.251 nan 8.270 nan 0.000 0.474 527 T N 1.123 115.717 114.554 0.067 0.000 2.929 527 T HA -0.128 4.126 4.350 -0.160 0.000 0.271 527 T C 1.781 176.518 174.700 0.062 0.000 1.085 527 T CA 1.049 63.186 62.100 0.062 0.000 1.125 527 T CB -0.117 68.794 68.868 0.073 0.000 0.874 527 T HN 0.333 nan 8.240 nan 0.000 0.494 528 A N 1.778 124.630 122.820 0.054 0.000 1.832 528 A HA 0.070 4.294 4.320 -0.160 0.000 0.214 528 A C 2.178 179.780 177.584 0.030 0.000 1.204 528 A CA 1.022 53.075 52.037 0.027 0.000 0.606 528 A CB -1.005 17.993 19.000 -0.003 0.000 0.849 528 A HN 0.375 nan 8.150 nan 0.000 0.445 529 L N 0.261 121.499 121.223 0.024 0.000 2.103 529 L HA -0.191 4.053 4.340 -0.160 0.000 0.215 529 L C 2.364 179.246 176.870 0.020 0.000 1.080 529 L CA 2.072 56.921 54.840 0.014 0.000 0.764 529 L CB -0.767 41.292 42.059 -0.000 0.000 0.890 529 L HN 0.174 nan 8.230 nan 0.000 0.435 530 V N -0.440 119.490 119.914 0.027 0.000 2.237 530 V HA -0.257 3.767 4.120 -0.160 0.000 0.245 530 V C 2.648 178.772 176.094 0.050 0.000 1.046 530 V CA 1.894 64.211 62.300 0.028 0.000 1.007 530 V CB -0.614 31.226 31.823 0.030 0.000 0.638 530 V HN 0.441 nan 8.190 nan 0.000 0.445 531 E N 0.044 120.288 120.200 0.073 0.000 2.114 531 E HA -0.279 3.975 4.350 -0.160 0.000 0.199 531 E C 2.307 178.980 176.600 0.122 0.000 1.008 531 E CA 2.023 58.492 56.400 0.115 0.000 0.810 531 E CB -0.885 28.908 29.700 0.156 0.000 0.739 531 E HN 0.579 nan 8.360 nan 0.000 0.456 532 L N 0.716 121.992 121.223 0.088 0.000 1.955 532 L HA -0.178 4.066 4.340 -0.160 0.000 0.213 532 L C 2.985 179.901 176.870 0.077 0.000 1.072 532 L CA 2.451 57.336 54.840 0.075 0.000 0.755 532 L CB -1.774 40.307 42.059 0.036 0.000 0.888 532 L HN 0.126 nan 8.230 nan 0.000 0.432 533 V N -0.223 119.724 119.914 0.056 0.000 2.439 533 V HA -0.385 3.639 4.120 -0.160 0.000 0.253 533 V C 2.737 178.885 176.094 0.089 0.000 1.074 533 V CA 2.416 64.748 62.300 0.053 0.000 1.076 533 V CB -1.174 30.662 31.823 0.021 0.000 0.664 533 V HN 0.756 nan 8.190 nan 0.000 0.461 534 K N -0.890 119.573 120.400 0.105 0.000 2.211 534 K HA -0.129 4.095 4.320 -0.160 0.000 0.203 534 K C 2.215 178.990 176.600 0.292 0.000 1.050 534 K CA 1.504 57.902 56.287 0.185 0.000 0.945 534 K CB -0.419 32.177 32.500 0.159 0.000 0.732 534 K HN 0.840 nan 8.250 nan 0.000 0.451 535 H N 0.945 120.126 119.070 0.185 0.000 2.384 535 H HA 0.145 4.605 4.556 -0.160 0.000 0.300 535 H C 1.536 176.932 175.328 0.114 0.000 1.057 535 H CA 1.299 57.435 56.048 0.146 0.000 1.370 535 H CB -0.123 29.719 29.762 0.134 0.000 1.417 535 H HN 0.230 nan 8.280 nan 0.000 0.527 536 K N 1.463 121.924 120.400 0.101 0.000 2.800 536 K HA 0.479 4.703 4.320 -0.160 0.000 0.185 536 K C -2.041 174.607 176.600 0.080 0.000 1.082 536 K CA -0.855 55.477 56.287 0.074 0.000 0.978 536 K CB -0.148 32.378 32.500 0.044 0.000 1.364 536 K HN 0.410 nan 8.250 nan 0.000 0.592 537 P HA -0.217 nan 4.420 nan 0.000 0.218 537 P C 1.412 178.749 177.300 0.062 0.000 1.146 537 P CA 2.019 65.186 63.100 0.111 0.000 0.820 537 P CB 0.231 32.048 31.700 0.195 0.000 0.778 538 K N -1.312 119.119 120.400 0.052 0.000 2.504 538 K HA 0.521 4.745 4.320 -0.160 0.000 0.199 538 K C 0.846 177.458 176.600 0.020 0.000 1.028 538 K CA 0.515 56.820 56.287 0.030 0.000 1.164 538 K CB -0.932 31.584 32.500 0.025 0.000 0.877 538 K HN 0.294 nan 8.250 nan 0.000 0.508 539 A N 0.195 123.027 122.820 0.020 0.000 2.279 539 A HA 0.705 4.929 4.320 -0.160 0.000 0.303 539 A C 0.485 178.072 177.584 0.006 0.000 1.108 539 A CA -0.168 51.876 52.037 0.011 0.000 0.830 539 A CB 0.722 19.729 19.000 0.012 0.000 1.106 539 A HN 0.298 nan 8.150 nan 0.000 0.493 540 T N 0.353 114.908 114.554 0.001 0.000 2.876 540 T HA 0.554 4.808 4.350 -0.160 0.000 0.277 540 T C 2.022 176.719 174.700 -0.005 0.000 0.997 540 T CA 0.080 62.178 62.100 -0.003 0.000 0.966 540 T CB 0.850 69.716 68.868 -0.003 0.000 1.312 540 T HN 0.833 nan 8.240 nan 0.000 0.598 541 K N 0.275 120.670 120.400 -0.008 0.000 2.211 541 K HA -0.127 4.097 4.320 -0.160 0.000 0.204 541 K C 1.888 178.484 176.600 -0.007 0.000 1.047 541 K CA 2.042 58.322 56.287 -0.010 0.000 0.935 541 K CB -0.990 31.503 32.500 -0.012 0.000 0.728 541 K HN 0.700 nan 8.250 nan 0.000 0.452 542 E N 0.841 121.039 120.200 -0.004 0.000 2.047 542 E HA -0.187 4.067 4.350 -0.160 0.000 0.191 542 E C 2.401 178.999 176.600 -0.003 0.000 0.987 542 E CA 1.731 58.129 56.400 -0.003 0.000 0.799 542 E CB -0.065 29.634 29.700 -0.002 0.000 0.752 542 E HN 0.872 nan 8.360 nan 0.000 0.449 543 Q N 0.414 120.213 119.800 -0.003 0.000 2.187 543 Q HA -0.022 4.222 4.340 -0.160 0.000 0.199 543 Q C 2.229 178.227 176.000 -0.005 0.000 0.957 543 Q CA 0.824 56.625 55.803 -0.004 0.000 0.857 543 Q CB -0.271 28.465 28.738 -0.003 0.000 0.929 543 Q HN 0.252 nan 8.270 nan 0.000 0.453 544 L N 1.239 122.459 121.223 -0.005 0.000 1.994 544 L HA -0.215 4.029 4.340 -0.160 0.000 0.208 544 L C 3.076 179.943 176.870 -0.006 0.000 1.071 544 L CA 2.006 56.842 54.840 -0.006 0.000 0.745 544 L CB -1.089 40.965 42.059 -0.009 0.000 0.892 544 L HN 0.348 nan 8.230 nan 0.000 0.431 545 K N 0.513 120.910 120.400 -0.006 0.000 1.987 545 K HA -0.206 4.018 4.320 -0.160 0.000 0.216 545 K C 2.269 178.870 176.600 0.002 0.000 1.051 545 K CA 1.957 58.243 56.287 -0.001 0.000 0.942 545 K CB -1.594 30.906 32.500 -0.001 0.000 0.722 545 K HN 0.412 nan 8.250 nan 0.000 0.444 546 A N 0.487 123.306 122.820 -0.001 0.000 1.896 546 A HA -0.162 4.062 4.320 -0.160 0.000 0.220 546 A C 2.632 180.214 177.584 -0.004 0.000 1.206 546 A CA 2.743 54.779 52.037 -0.001 0.000 0.647 546 A CB -1.006 17.992 19.000 -0.003 0.000 0.828 546 A HN 0.531 nan 8.150 nan 0.000 0.455 547 V N -0.434 119.475 119.914 -0.008 0.000 2.343 547 V HA -0.287 3.737 4.120 -0.160 0.000 0.247 547 V C 2.674 178.760 176.094 -0.013 0.000 1.051 547 V CA 2.026 64.317 62.300 -0.015 0.000 1.036 547 V CB -0.678 31.133 31.823 -0.020 0.000 0.654 547 V HN 0.518 nan 8.190 nan 0.000 0.451 548 M N -0.243 119.355 119.600 -0.003 0.000 2.159 548 M HA -0.143 4.241 4.480 -0.160 0.000 0.263 548 M C 1.978 178.290 176.300 0.020 0.000 1.063 548 M CA 1.561 56.867 55.300 0.010 0.000 1.110 548 M CB -1.372 31.239 32.600 0.018 0.000 1.374 548 M HN 0.385 nan 8.290 nan 0.000 0.411 549 D N 0.598 121.008 120.400 0.017 0.000 2.092 549 D HA -0.184 4.360 4.640 -0.160 0.000 0.193 549 D C 1.703 178.011 176.300 0.013 0.000 0.994 549 D CA 1.233 55.244 54.000 0.018 0.000 0.828 549 D CB -0.451 40.356 40.800 0.012 0.000 0.963 549 D HN 0.307 nan 8.370 nan 0.000 0.450 550 D N -0.309 120.093 120.400 0.004 0.000 2.103 550 D HA -0.209 4.335 4.640 -0.160 0.000 0.190 550 D C 2.295 178.601 176.300 0.010 0.000 0.997 550 D CA 1.483 55.484 54.000 0.002 0.000 0.833 550 D CB -0.624 40.169 40.800 -0.012 0.000 0.961 550 D HN 0.306 nan 8.370 nan 0.000 0.447 551 F N 1.070 121.015 119.950 -0.008 0.000 2.225 551 F HA -0.073 4.358 4.527 -0.160 0.000 0.302 551 F C 2.588 178.424 175.800 0.059 0.000 1.068 551 F CA 1.892 59.885 58.000 -0.012 0.000 1.327 551 F CB -1.151 37.830 39.000 -0.032 0.000 1.043 551 F HN 0.216 nan 8.300 nan 0.000 0.506 552 A N 0.063 122.908 122.820 0.042 0.000 1.854 552 A HA 0.249 4.473 4.320 -0.160 0.000 0.214 552 A C 2.684 180.276 177.584 0.013 0.000 1.192 552 A CA 1.781 53.838 52.037 0.032 0.000 0.611 552 A CB -1.521 17.493 19.000 0.022 0.000 0.832 552 A HN 1.408 nan 8.150 nan 0.000 0.442 553 A N -0.871 121.955 122.820 0.010 0.000 1.948 553 A HA -0.160 4.064 4.320 -0.160 0.000 0.220 553 A C 2.039 179.600 177.584 -0.039 0.000 1.177 553 A CA 1.849 53.877 52.037 -0.015 0.000 0.636 553 A CB -0.824 18.173 19.000 -0.004 0.000 0.815 553 A HN 0.801 nan 8.150 nan 0.000 0.449 554 F N 0.694 120.543 119.950 -0.168 0.000 2.095 554 F HA -0.129 4.301 4.527 -0.161 0.000 0.298 554 F C 2.384 177.979 175.800 -0.341 0.000 1.104 554 F CA 1.981 59.821 58.000 -0.267 0.000 1.232 554 F CB -0.377 38.433 39.000 -0.317 0.000 0.987 554 F HN 0.145 nan 8.300 nan 0.000 0.475 555 V N 1.525 121.232 119.914 -0.345 0.000 2.358 555 V HA -0.231 3.793 4.120 -0.160 0.000 0.246 555 V C 2.107 178.015 176.094 -0.310 0.000 1.047 555 V CA 2.485 64.548 62.300 -0.395 0.000 1.035 555 V CB -1.133 30.658 31.823 -0.054 0.000 0.658 555 V HN 0.536 nan 8.190 nan 0.000 0.452 556 E N 0.615 120.699 120.200 -0.193 0.000 2.023 556 E HA -0.275 3.979 4.350 -0.160 0.000 0.196 556 E C 2.157 178.647 176.600 -0.184 0.000 1.003 556 E CA 1.579 57.893 56.400 -0.143 0.000 0.809 556 E CB -0.458 29.187 29.700 -0.092 0.000 0.755 556 E HN 0.703 nan 8.360 nan 0.000 0.449 557 K N 0.420 120.689 120.400 -0.218 0.000 1.965 557 K HA -0.170 4.054 4.320 -0.160 0.000 0.218 557 K C 2.472 178.903 176.600 -0.283 0.000 1.048 557 K CA 1.610 57.768 56.287 -0.215 0.000 0.960 557 K CB -0.862 31.517 32.500 -0.201 0.000 0.732 557 K HN 0.239 nan 8.250 nan 0.000 0.444 558 c N 1.103 119.408 118.600 -0.492 0.000 2.403 558 c HA -0.169 4.305 4.570 -0.160 0.000 0.282 558 c C 2.876 176.749 174.090 -0.363 0.000 1.297 558 c CA 0.549 56.527 56.329 -0.585 0.000 1.785 558 c CB -1.129 40.638 42.510 -1.239 0.000 1.963 558 c HN 0.577 nan 8.230 nan 0.000 0.507 559 c N -0.047 118.384 118.600 -0.281 0.000 2.475 559 c HA 0.086 4.560 4.570 -0.160 0.000 0.279 559 c C 2.971 177.029 174.090 -0.054 0.000 1.322 559 c CA 1.594 57.885 56.329 -0.063 0.000 1.734 559 c CB -1.103 41.387 42.510 -0.033 0.000 2.005 559 c HN 0.745 nan 8.230 nan 0.000 0.495 560 K N 0.025 120.371 120.400 -0.090 0.000 2.487 560 K HA 0.591 4.815 4.320 -0.160 0.000 0.192 560 K C 0.651 177.215 176.600 -0.060 0.000 1.027 560 K CA 0.894 57.143 56.287 -0.063 0.000 1.054 560 K CB -0.532 31.928 32.500 -0.066 0.000 0.824 560 K HN 0.584 nan 8.250 nan 0.000 0.510 561 A N 0.608 123.382 122.820 -0.077 0.000 2.354 561 A HA 0.481 4.705 4.320 -0.160 0.000 0.269 561 A C 1.313 178.879 177.584 -0.031 0.000 1.109 561 A CA 0.316 52.315 52.037 -0.063 0.000 0.800 561 A CB -0.140 18.805 19.000 -0.091 0.000 1.045 561 A HN 0.595 nan 8.150 nan 0.000 0.489 562 D N 1.703 122.090 120.400 -0.021 0.000 2.312 562 D HA 0.006 4.550 4.640 -0.160 0.000 0.211 562 D C 0.620 176.921 176.300 0.002 0.000 0.964 562 D CA 0.913 54.909 54.000 -0.008 0.000 0.877 562 D CB -0.522 40.274 40.800 -0.007 0.000 0.924 562 D HN 0.843 nan 8.370 nan 0.000 0.515 563 D N -0.437 119.963 120.400 0.001 0.000 2.382 563 D HA 0.297 4.841 4.640 -0.160 0.000 0.240 563 D C 0.334 176.652 176.300 0.031 0.000 1.146 563 D CA 0.331 54.339 54.000 0.014 0.000 0.897 563 D CB 0.732 41.540 40.800 0.013 0.000 1.197 563 D HN 0.335 nan 8.370 nan 0.000 0.432 564 K N 0.774 121.196 120.400 0.037 0.000 2.079 564 K HA 0.376 4.600 4.320 -0.160 0.000 0.255 564 K C 1.033 177.679 176.600 0.075 0.000 1.114 564 K CA 0.510 56.825 56.287 0.047 0.000 1.056 564 K CB -1.786 30.738 32.500 0.039 0.000 1.176 564 K HN 0.826 nan 8.250 nan 0.000 0.353 565 E N 1.268 121.528 120.200 0.101 0.000 1.456 565 E HA -0.175 4.079 4.350 -0.160 0.000 0.167 565 E C 0.923 177.654 176.600 0.217 0.000 1.030 565 E CA 1.672 58.189 56.400 0.194 0.000 0.494 565 E CB -2.212 27.567 29.700 0.132 0.000 1.038 565 E HN 0.784 nan 8.360 nan 0.000 0.257 566 T N -1.941 112.717 114.554 0.173 0.000 2.955 566 T HA 0.055 4.309 4.350 -0.160 0.000 0.251 566 T C 2.161 176.963 174.700 0.170 0.000 1.002 566 T CA 0.632 62.833 62.100 0.169 0.000 0.970 566 T CB -0.253 68.679 68.868 0.107 0.000 1.091 566 T HN 1.082 nan 8.240 nan 0.000 0.495 567 c N 0.945 119.605 118.600 0.099 0.000 2.403 567 c HA -0.034 4.440 4.570 -0.160 0.000 0.282 567 c C 2.115 176.242 174.090 0.062 0.000 1.297 567 c CA 0.008 56.349 56.329 0.020 0.000 1.785 567 c CB -2.166 40.277 42.510 -0.112 0.000 1.963 567 c HN 0.364 nan 8.230 nan 0.000 0.507 568 F N 2.362 122.352 119.950 0.068 0.000 2.126 568 F HA -0.025 4.406 4.527 -0.160 0.000 0.299 568 F C 2.707 178.708 175.800 0.335 0.000 1.096 568 F CA 1.883 60.000 58.000 0.195 0.000 1.255 568 F CB -0.651 38.435 39.000 0.143 0.000 0.997 568 F HN 0.264 nan 8.300 nan 0.000 0.479 569 A N -0.430 122.642 122.820 0.420 0.000 1.854 569 A HA -0.099 4.125 4.320 -0.160 0.000 0.214 569 A C 2.121 179.866 177.584 0.269 0.000 1.192 569 A CA 1.685 53.919 52.037 0.327 0.000 0.611 569 A CB -0.970 18.164 19.000 0.223 0.000 0.832 569 A HN 0.253 nan 8.150 nan 0.000 0.442 570 E N -0.328 119.994 120.200 0.204 0.000 2.015 570 E HA -0.144 4.110 4.350 -0.160 0.000 0.191 570 E C 2.044 178.746 176.600 0.170 0.000 0.991 570 E CA 1.485 57.978 56.400 0.155 0.000 0.802 570 E CB -0.592 29.171 29.700 0.106 0.000 0.759 570 E HN 0.737 nan 8.360 nan 0.000 0.447 571 E N -0.051 120.254 120.200 0.176 0.000 2.265 571 E HA -0.034 4.220 4.350 -0.160 0.000 0.196 571 E C 2.083 178.839 176.600 0.259 0.000 0.996 571 E CA 0.892 57.407 56.400 0.193 0.000 0.832 571 E CB -0.632 29.163 29.700 0.158 0.000 0.756 571 E HN 0.403 nan 8.360 nan 0.000 0.491 572 G N 0.710 109.730 108.800 0.366 0.000 2.421 572 G HA2 -0.348 3.516 3.960 -0.160 0.000 0.216 572 G HA3 -0.348 3.516 3.960 -0.160 0.000 0.216 572 G C 1.775 176.878 174.900 0.338 0.000 1.171 572 G CA 1.475 46.805 45.100 0.383 0.000 0.775 572 G HN 0.441 nan 8.290 nan 0.000 0.543 573 K N 0.363 120.928 120.400 0.276 0.000 2.288 573 K HA 0.216 4.440 4.320 -0.160 0.000 0.201 573 K C 2.519 179.197 176.600 0.129 0.000 1.048 573 K CA 1.963 58.368 56.287 0.197 0.000 0.956 573 K CB -0.928 31.668 32.500 0.160 0.000 0.746 573 K HN 0.646 nan 8.250 nan 0.000 0.461 574 K N 0.615 121.085 120.400 0.118 0.000 2.025 574 K HA 0.154 4.378 4.320 -0.160 0.000 0.207 574 K C 2.229 178.855 176.600 0.044 0.000 1.049 574 K CA 1.472 57.803 56.287 0.074 0.000 0.933 574 K CB -0.849 31.697 32.500 0.075 0.000 0.714 574 K HN 0.398 nan 8.250 nan 0.000 0.438 575 L N 0.805 122.047 121.223 0.031 0.000 2.017 575 L HA -0.065 4.179 4.340 -0.160 0.000 0.208 575 L C 2.426 179.286 176.870 -0.017 0.000 1.073 575 L CA 1.677 56.506 54.840 -0.018 0.000 0.745 575 L CB -0.476 41.515 42.059 -0.113 0.000 0.894 575 L HN 0.160 nan 8.230 nan 0.000 0.432 576 V N 0.702 120.628 119.914 0.020 0.000 2.363 576 V HA -0.398 3.626 4.120 -0.160 0.000 0.254 576 V C 2.856 178.898 176.094 -0.087 0.000 1.074 576 V CA 1.884 64.142 62.300 -0.070 0.000 1.069 576 V CB -1.767 30.020 31.823 -0.059 0.000 0.659 576 V HN 0.680 nan 8.190 nan 0.000 0.455 577 A N -0.120 122.686 122.820 -0.024 0.000 1.858 577 A HA -0.092 4.132 4.320 -0.160 0.000 0.216 577 A C 2.473 180.042 177.584 -0.025 0.000 1.190 577 A CA 2.219 54.246 52.037 -0.016 0.000 0.617 577 A CB -0.963 18.043 19.000 0.009 0.000 0.827 577 A HN 0.598 nan 8.150 nan 0.000 0.443 578 A N 0.451 123.259 122.820 -0.019 0.000 1.865 578 A HA -0.160 4.064 4.320 -0.160 0.000 0.217 578 A C 2.534 180.099 177.584 -0.032 0.000 1.191 578 A CA 2.884 54.909 52.037 -0.020 0.000 0.623 578 A CB -1.293 17.697 19.000 -0.016 0.000 0.826 578 A HN 0.994 nan 8.150 nan 0.000 0.444 579 S N -0.693 114.977 115.700 -0.049 0.000 2.377 579 S HA -0.278 4.096 4.470 -0.160 0.000 0.224 579 S C 2.292 176.856 174.600 -0.059 0.000 1.042 579 S CA 2.443 60.607 58.200 -0.060 0.000 1.086 579 S CB -1.447 61.700 63.200 -0.088 0.000 0.995 579 S HN 1.089 nan 8.310 nan 0.000 0.428 580 Q N 1.297 121.049 119.800 -0.081 0.000 2.268 580 Q HA 0.010 4.254 4.340 -0.160 0.000 0.210 580 Q C 2.481 178.462 176.000 -0.032 0.000 0.988 580 Q CA 2.426 58.192 55.803 -0.062 0.000 0.883 580 Q CB -1.679 27.020 28.738 -0.066 0.000 0.911 580 Q HN 1.023 nan 8.270 nan 0.000 0.430 581 A N 0.414 123.218 122.820 -0.027 0.000 1.902 581 A HA 0.408 4.632 4.320 -0.160 0.000 0.217 581 A C 1.883 179.459 177.584 -0.013 0.000 1.181 581 A CA 1.404 53.432 52.037 -0.016 0.000 0.623 581 A CB -0.763 18.229 19.000 -0.013 0.000 0.818 581 A HN 1.218 nan 8.150 nan 0.000 0.443 582 A N 0.000 122.810 122.820 -0.016 0.000 2.254 582 A HA 0.000 4.224 4.320 -0.160 0.000 0.244 582 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 582 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 582 A HN 0.000 nan 8.150 nan 0.000 0.486