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 2bxh_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 VEKCcKA 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 0.000 174.682 174.600 0.136 0.000 1.055 5 S CA 0.000 58.262 58.200 0.103 0.000 1.107 5 S CB 0.000 63.255 63.200 0.092 0.000 0.593 6 E N 3.441 123.729 120.200 0.148 0.000 2.106 6 E HA -0.055 4.221 4.350 -0.123 0.000 0.192 6 E C 1.668 178.413 176.600 0.241 0.000 0.984 6 E CA 2.277 58.786 56.400 0.182 0.000 0.806 6 E CB -0.217 29.574 29.700 0.152 0.000 0.750 6 E HN 0.592 nan 8.360 nan 0.000 0.458 7 V N 1.148 121.210 119.914 0.246 0.000 2.233 7 V HA -0.304 3.742 4.120 -0.123 0.000 0.247 7 V C 2.446 178.711 176.094 0.285 0.000 1.050 7 V CA 1.979 64.472 62.300 0.321 0.000 1.010 7 V CB -1.488 30.519 31.823 0.307 0.000 0.637 7 V HN 0.424 nan 8.190 nan 0.000 0.444 8 A N 0.119 123.047 122.820 0.180 0.000 1.894 8 A HA -0.416 3.830 4.320 -0.123 0.000 0.220 8 A C 2.166 179.868 177.584 0.196 0.000 1.237 8 A CA 3.029 55.136 52.037 0.117 0.000 0.660 8 A CB -1.163 17.878 19.000 0.069 0.000 0.835 8 A HN 0.805 nan 8.150 nan 0.000 0.461 9 H N -0.264 118.880 119.070 0.123 0.000 2.265 9 H HA -0.137 4.345 4.556 -0.123 0.000 0.295 9 H C 2.231 177.652 175.328 0.155 0.000 1.084 9 H CA 2.355 58.474 56.048 0.117 0.000 1.261 9 H CB -0.093 29.725 29.762 0.094 0.000 1.360 9 H HN 0.324 nan 8.280 nan 0.000 0.487 10 R N -0.450 120.083 120.500 0.056 0.000 2.105 10 R HA -0.150 4.116 4.340 -0.123 0.000 0.239 10 R C 2.471 178.847 176.300 0.127 0.000 1.135 10 R CA 1.268 57.388 56.100 0.034 0.000 0.967 10 R CB -1.428 28.992 30.300 0.198 0.000 0.861 10 R HN 0.380 nan 8.270 nan 0.000 0.442 11 F N 2.097 122.078 119.950 0.051 0.000 2.069 11 F HA -0.272 4.182 4.527 -0.122 0.000 0.298 11 F C 2.794 178.555 175.800 -0.066 0.000 1.113 11 F CA 2.634 60.589 58.000 -0.076 0.000 1.214 11 F CB -0.454 38.380 39.000 -0.275 0.000 0.978 11 F HN 0.113 nan 8.300 nan 0.000 0.474 12 K N -0.034 120.494 120.400 0.213 0.000 2.063 12 K HA -0.186 4.060 4.320 -0.123 0.000 0.208 12 K C 1.782 178.398 176.600 0.025 0.000 1.048 12 K CA 2.041 58.400 56.287 0.120 0.000 0.928 12 K CB -1.379 31.174 32.500 0.089 0.000 0.713 12 K HN 0.447 nan 8.250 nan 0.000 0.442 13 D N 0.099 120.466 120.400 -0.055 0.000 2.144 13 D HA -0.024 4.543 4.640 -0.123 0.000 0.200 13 D C 1.827 178.102 176.300 -0.041 0.000 0.978 13 D CA 1.319 55.274 54.000 -0.076 0.000 0.833 13 D CB 0.188 40.880 40.800 -0.180 0.000 0.961 13 D HN 0.465 nan 8.370 nan 0.000 0.470 14 L N -0.429 120.769 121.223 -0.042 0.000 2.515 14 L HA 0.265 4.531 4.340 -0.123 0.000 0.223 14 L C 1.256 178.083 176.870 -0.073 0.000 1.079 14 L CA 0.154 54.970 54.840 -0.040 0.000 0.857 14 L CB 0.048 42.098 42.059 -0.015 0.000 1.050 14 L HN 0.004 nan 8.230 nan 0.000 0.476 15 G N 1.049 109.768 108.800 -0.134 0.000 2.795 15 G HA2 -0.299 3.587 3.960 -0.123 0.000 0.664 15 G HA3 -0.299 3.587 3.960 -0.123 0.000 0.664 15 G C 0.308 174.986 174.900 -0.370 0.000 1.381 15 G CA 0.214 45.217 45.100 -0.162 0.000 0.853 15 G HN 0.287 nan 8.290 nan 0.000 0.545 16 E N -0.097 119.936 120.200 -0.279 0.000 2.028 16 E HA -0.011 4.265 4.350 -0.123 0.000 0.191 16 E C 2.767 179.326 176.600 -0.068 0.000 0.988 16 E CA 2.409 58.649 56.400 -0.267 0.000 0.799 16 E CB -0.340 29.361 29.700 0.002 0.000 0.755 16 E HN 1.011 nan 8.360 nan 0.000 0.447 17 E N 1.442 121.633 120.200 -0.015 0.000 2.021 17 E HA -0.289 3.987 4.350 -0.123 0.000 0.200 17 E C 1.843 178.455 176.600 0.020 0.000 1.015 17 E CA 1.866 58.280 56.400 0.023 0.000 0.824 17 E CB -1.323 28.394 29.700 0.030 0.000 0.762 17 E HN 0.308 nan 8.360 nan 0.000 0.454 18 N N -0.484 118.217 118.700 0.002 0.000 2.166 18 N HA -0.066 4.600 4.740 -0.123 0.000 0.186 18 N C 1.601 177.091 175.510 -0.033 0.000 1.019 18 N CA 1.394 54.438 53.050 -0.010 0.000 0.856 18 N CB -0.527 37.953 38.487 -0.011 0.000 0.993 18 N HN 0.521 nan 8.380 nan 0.000 0.426 19 F N 1.885 121.712 119.950 -0.206 0.000 2.134 19 F HA -0.113 4.342 4.527 -0.120 0.000 0.299 19 F C 1.970 177.678 175.800 -0.154 0.000 1.097 19 F CA 1.445 59.299 58.000 -0.244 0.000 1.264 19 F CB -0.026 38.652 39.000 -0.537 0.000 1.001 19 F HN -0.100 nan 8.300 nan 0.000 0.479 20 K N 0.015 120.472 120.400 0.095 0.000 2.155 20 K HA -0.022 4.224 4.320 -0.123 0.000 0.203 20 K C 2.269 178.821 176.600 -0.080 0.000 1.052 20 K CA 0.887 57.197 56.287 0.038 0.000 0.948 20 K CB -0.358 32.219 32.500 0.129 0.000 0.728 20 K HN 0.363 nan 8.250 nan 0.000 0.448 21 A N 1.246 124.027 122.820 -0.066 0.000 1.872 21 A HA -0.094 4.152 4.320 -0.123 0.000 0.214 21 A C 2.053 179.554 177.584 -0.139 0.000 1.187 21 A CA 1.063 53.063 52.037 -0.062 0.000 0.614 21 A CB -0.596 18.392 19.000 -0.021 0.000 0.826 21 A HN 0.138 nan 8.150 nan 0.000 0.442 22 L N -0.353 120.754 121.223 -0.194 0.000 2.079 22 L HA -0.168 4.098 4.340 -0.123 0.000 0.210 22 L C 2.427 179.099 176.870 -0.331 0.000 1.081 22 L CA 0.997 55.691 54.840 -0.242 0.000 0.752 22 L CB -0.554 41.350 42.059 -0.258 0.000 0.896 22 L HN 0.241 nan 8.230 nan 0.000 0.433 23 V N -0.361 119.293 119.914 -0.433 0.000 2.548 23 V HA -0.228 3.818 4.120 -0.123 0.000 0.249 23 V C 2.275 178.002 176.094 -0.611 0.000 1.055 23 V CA 1.233 63.213 62.300 -0.534 0.000 1.065 23 V CB -0.193 31.308 31.823 -0.537 0.000 0.681 23 V HN 0.304 nan 8.190 nan 0.000 0.462 24 L N -0.037 120.973 121.223 -0.355 0.000 2.056 24 L HA -0.062 4.204 4.340 -0.123 0.000 0.207 24 L C 2.127 178.895 176.870 -0.171 0.000 1.078 24 L CA 1.816 56.528 54.840 -0.213 0.000 0.749 24 L CB -0.449 41.587 42.059 -0.038 0.000 0.901 24 L HN 0.206 nan 8.230 nan 0.000 0.433 25 I N -0.384 120.087 120.570 -0.164 0.000 2.226 25 I HA -0.292 3.804 4.170 -0.123 0.000 0.245 25 I C 2.529 178.570 176.117 -0.127 0.000 1.100 25 I CA 1.197 62.414 61.300 -0.140 0.000 1.374 25 I CB -0.596 37.323 38.000 -0.134 0.000 1.057 25 I HN 0.356 nan 8.210 nan 0.000 0.413 26 A N 0.540 123.270 122.820 -0.150 0.000 1.969 26 A HA -0.158 4.088 4.320 -0.123 0.000 0.218 26 A C 2.046 179.763 177.584 0.222 0.000 1.169 26 A CA 1.361 53.380 52.037 -0.031 0.000 0.635 26 A CB -0.590 18.301 19.000 -0.182 0.000 0.810 26 A HN 0.310 nan 8.150 nan 0.000 0.445 27 F N -0.158 119.734 119.950 -0.098 0.000 2.187 27 F HA 0.111 4.562 4.527 -0.125 0.000 0.295 27 F C 2.785 178.392 175.800 -0.323 0.000 1.091 27 F CA 0.090 57.985 58.000 -0.176 0.000 1.308 27 F CB -1.204 37.624 39.000 -0.287 0.000 1.030 27 F HN 0.274 nan 8.300 nan 0.000 0.487 28 A N -0.355 122.328 122.820 -0.230 0.000 1.972 28 A HA -0.193 4.053 4.320 -0.123 0.000 0.219 28 A C 2.089 179.619 177.584 -0.089 0.000 1.169 28 A CA 1.366 53.297 52.037 -0.175 0.000 0.635 28 A CB -0.710 18.196 19.000 -0.158 0.000 0.810 28 A HN 0.451 nan 8.150 nan 0.000 0.446 29 Q N -2.383 117.358 119.800 -0.098 0.000 2.331 29 Q HA -0.052 4.214 4.340 -0.123 0.000 0.203 29 Q C 1.477 177.323 176.000 -0.256 0.000 0.944 29 Q CA 0.974 56.660 55.803 -0.195 0.000 0.892 29 Q CB -0.074 28.509 28.738 -0.258 0.000 0.983 29 Q HN 0.842 nan 8.270 nan 0.000 0.482 30 Y N 0.095 120.329 120.300 -0.110 0.000 2.205 30 Y HA 0.079 4.561 4.550 -0.114 0.000 0.292 30 Y C 1.279 177.120 175.900 -0.098 0.000 1.119 30 Y CA 0.663 58.678 58.100 -0.142 0.000 1.117 30 Y CB 0.205 38.500 38.460 -0.275 0.000 1.037 30 Y HN 0.007 nan 8.280 nan 0.000 0.510 31 L N 0.777 122.059 121.223 0.098 0.000 2.360 31 L HA 0.365 4.631 4.340 -0.123 0.000 0.265 31 L C 0.678 177.645 176.870 0.162 0.000 1.066 31 L CA -0.263 54.590 54.840 0.022 0.000 0.929 31 L CB -0.339 41.639 42.059 -0.136 0.000 1.306 31 L HN 0.320 nan 8.230 nan 0.000 0.434 32 Q N -0.553 119.311 119.800 0.106 0.000 2.230 32 Q HA -0.140 4.126 4.340 -0.123 0.000 0.202 32 Q C 2.056 178.140 176.000 0.139 0.000 0.963 32 Q CA 1.625 57.477 55.803 0.082 0.000 0.866 32 Q CB 0.307 29.048 28.738 0.006 0.000 0.931 32 Q HN 0.898 nan 8.270 nan 0.000 0.452 33 Q N -0.642 119.306 119.800 0.247 0.000 2.354 33 Q HA 0.033 4.299 4.340 -0.123 0.000 0.203 33 Q C 1.006 177.204 176.000 0.330 0.000 0.933 33 Q CA 0.028 55.985 55.803 0.256 0.000 0.901 33 Q CB -0.120 28.754 28.738 0.227 0.000 1.007 33 Q HN 0.540 nan 8.270 nan 0.000 0.495 34 C N 2.758 122.327 119.300 0.448 0.000 2.563 34 C HA 0.149 4.535 4.460 -0.123 0.000 0.411 34 C C -2.084 173.021 174.990 0.192 0.000 1.386 34 C CA -1.560 57.619 59.018 0.268 0.000 1.703 34 C CB 0.040 27.720 27.740 -0.101 0.000 2.596 34 C HN 0.333 nan 8.230 nan 0.000 0.605 35 P HA 0.106 nan 4.420 nan 0.000 0.272 35 P C 0.517 177.827 177.300 0.017 0.000 1.223 35 P CA -0.168 62.999 63.100 0.112 0.000 0.784 35 P CB 0.258 31.982 31.700 0.040 0.000 0.923 36 F N 3.286 123.051 119.950 -0.308 0.000 2.025 36 F HA -0.281 4.172 4.527 -0.124 0.000 0.297 36 F C 1.966 177.623 175.800 -0.237 0.000 1.132 36 F CA 1.974 59.580 58.000 -0.657 0.000 1.191 36 F CB -0.776 37.761 39.000 -0.771 0.000 0.963 36 F HN 0.337 nan 8.300 nan 0.000 0.481 37 E N 0.280 120.256 120.200 -0.373 0.000 2.068 37 E HA -0.334 3.942 4.350 -0.123 0.000 0.207 37 E C 1.929 178.362 176.600 -0.279 0.000 1.032 37 E CA 1.979 58.151 56.400 -0.380 0.000 0.839 37 E CB -1.398 28.214 29.700 -0.146 0.000 0.758 37 E HN 0.456 nan 8.360 nan 0.000 0.457 38 D N 0.168 120.459 120.400 -0.181 0.000 2.149 38 D HA -0.178 4.388 4.640 -0.123 0.000 0.194 38 D C 1.978 178.207 176.300 -0.119 0.000 1.001 38 D CA 1.347 55.258 54.000 -0.148 0.000 0.849 38 D CB -0.215 40.489 40.800 -0.159 0.000 0.939 38 D HN 0.281 nan 8.370 nan 0.000 0.449 39 H N -0.560 118.468 119.070 -0.069 0.000 2.299 39 H HA -0.031 4.452 4.556 -0.122 0.000 0.302 39 H C 2.426 177.750 175.328 -0.006 0.000 1.078 39 H CA 0.950 57.023 56.048 0.042 0.000 1.323 39 H CB -0.659 29.193 29.762 0.149 0.000 1.381 39 H HN 0.050 nan 8.280 nan 0.000 0.498 40 V N 1.350 121.196 119.914 -0.114 0.000 2.317 40 V HA -0.306 3.740 4.120 -0.123 0.000 0.251 40 V C 2.599 178.666 176.094 -0.044 0.000 1.065 40 V CA 2.216 64.414 62.300 -0.171 0.000 1.049 40 V CB -0.509 31.045 31.823 -0.449 0.000 0.651 40 V HN 0.349 nan 8.190 nan 0.000 0.450 41 K N -0.075 120.294 120.400 -0.053 0.000 2.009 41 K HA -0.187 4.059 4.320 -0.123 0.000 0.210 41 K C 2.138 178.771 176.600 0.054 0.000 1.049 41 K CA 1.768 58.049 56.287 -0.009 0.000 0.929 41 K CB -0.284 32.198 32.500 -0.030 0.000 0.714 41 K HN 0.412 nan 8.250 nan 0.000 0.440 42 L N 0.608 121.892 121.223 0.101 0.000 2.079 42 L HA -0.203 4.064 4.340 -0.123 0.000 0.210 42 L C 2.378 179.422 176.870 0.290 0.000 1.081 42 L CA 0.888 55.836 54.840 0.180 0.000 0.752 42 L CB -0.433 41.734 42.059 0.180 0.000 0.896 42 L HN 0.070 nan 8.230 nan 0.000 0.433 43 V N -0.061 120.014 119.914 0.267 0.000 2.237 43 V HA -0.270 3.776 4.120 -0.123 0.000 0.245 43 V C 2.271 178.444 176.094 0.132 0.000 1.046 43 V CA 1.940 64.323 62.300 0.138 0.000 1.007 43 V CB -0.727 31.124 31.823 0.048 0.000 0.638 43 V HN 0.478 nan 8.190 nan 0.000 0.445 44 N N 0.353 119.118 118.700 0.107 0.000 2.036 44 N HA -0.221 4.445 4.740 -0.123 0.000 0.195 44 N C 1.840 177.422 175.510 0.119 0.000 1.037 44 N CA 1.855 54.969 53.050 0.106 0.000 0.855 44 N CB -0.446 38.080 38.487 0.066 0.000 1.033 44 N HN 0.600 nan 8.380 nan 0.000 0.423 45 E N 0.331 120.592 120.200 0.103 0.000 2.147 45 E HA -0.151 4.125 4.350 -0.123 0.000 0.199 45 E C 1.952 178.635 176.600 0.138 0.000 1.005 45 E CA 1.093 57.555 56.400 0.104 0.000 0.810 45 E CB 0.022 29.767 29.700 0.076 0.000 0.736 45 E HN 0.139 nan 8.360 nan 0.000 0.460 46 V N 0.667 120.658 119.914 0.129 0.000 2.488 46 V HA -0.174 3.872 4.120 -0.123 0.000 0.246 46 V C 2.228 178.474 176.094 0.254 0.000 1.046 46 V CA 1.861 64.224 62.300 0.105 0.000 1.053 46 V CB -0.480 31.334 31.823 -0.014 0.000 0.679 46 V HN 0.300 nan 8.190 nan 0.000 0.458 47 T N -0.386 114.348 114.554 0.301 0.000 2.708 47 T HA -0.231 4.045 4.350 -0.123 0.000 0.266 47 T C 1.857 176.673 174.700 0.193 0.000 1.037 47 T CA 1.829 64.151 62.100 0.372 0.000 1.146 47 T CB -0.143 68.929 68.868 0.340 0.000 0.865 47 T HN 0.567 nan 8.240 nan 0.000 0.435 48 E N 0.092 120.378 120.200 0.144 0.000 2.051 48 E HA -0.112 4.164 4.350 -0.123 0.000 0.192 48 E C 1.871 178.490 176.600 0.033 0.000 0.991 48 E CA 0.845 57.279 56.400 0.057 0.000 0.799 48 E CB -0.251 29.481 29.700 0.054 0.000 0.748 48 E HN 0.525 nan 8.360 nan 0.000 0.449 49 F N 0.804 120.735 119.950 -0.031 0.000 2.154 49 F HA -0.268 4.186 4.527 -0.122 0.000 0.301 49 F C 2.041 177.784 175.800 -0.095 0.000 1.087 49 F CA 1.537 59.508 58.000 -0.049 0.000 1.274 49 F CB -0.137 38.849 39.000 -0.024 0.000 1.009 49 F HN 0.094 nan 8.300 nan 0.000 0.485 50 A N -0.122 122.817 122.820 0.198 0.000 1.969 50 A HA -0.168 4.078 4.320 -0.123 0.000 0.218 50 A C 2.192 179.518 177.584 -0.430 0.000 1.169 50 A CA 1.570 53.579 52.037 -0.046 0.000 0.635 50 A CB -0.559 18.389 19.000 -0.086 0.000 0.810 50 A HN 0.433 nan 8.150 nan 0.000 0.445 51 K N -0.526 119.619 120.400 -0.425 0.000 2.057 51 K HA -0.121 4.125 4.320 -0.123 0.000 0.206 51 K C 2.277 178.684 176.600 -0.322 0.000 1.050 51 K CA 1.802 57.811 56.287 -0.464 0.000 0.935 51 K CB -0.378 31.954 32.500 -0.281 0.000 0.715 51 K HN 0.721 nan 8.250 nan 0.000 0.439 52 T N -1.362 113.026 114.554 -0.277 0.000 2.915 52 T HA -0.117 4.159 4.350 -0.123 0.000 0.269 52 T C 2.154 176.694 174.700 -0.267 0.000 1.071 52 T CA 1.044 62.981 62.100 -0.271 0.000 1.132 52 T CB -0.584 68.085 68.868 -0.333 0.000 0.878 52 T HN 0.176 nan 8.240 nan 0.000 0.479 53 c N 0.809 119.245 118.600 -0.272 0.000 2.514 53 c HA 0.446 4.942 4.570 -0.123 0.000 0.271 53 c C 3.067 177.064 174.090 -0.155 0.000 1.399 53 c CA 0.073 56.295 56.329 -0.178 0.000 1.765 53 c CB -1.299 41.171 42.510 -0.067 0.000 1.893 53 c HN 0.669 nan 8.230 nan 0.000 0.531 54 V N 0.351 120.124 119.914 -0.234 0.000 2.809 54 V HA 0.080 4.127 4.120 -0.123 0.000 0.256 54 V C 2.350 178.359 176.094 -0.142 0.000 1.080 54 V CA 2.584 64.751 62.300 -0.221 0.000 1.102 54 V CB -0.633 30.977 31.823 -0.355 0.000 0.705 54 V HN 0.428 nan 8.190 nan 0.000 0.475 55 A N 0.411 123.146 122.820 -0.142 0.000 1.972 55 A HA 0.351 4.597 4.320 -0.123 0.000 0.219 55 A C 1.533 179.068 177.584 -0.083 0.000 1.467 55 A CA 1.113 53.088 52.037 -0.103 0.000 0.631 55 A CB -0.827 18.108 19.000 -0.108 0.000 1.143 55 A HN 0.876 nan 8.150 nan 0.000 0.502 56 D N 0.364 120.708 120.400 -0.094 0.000 2.483 56 D HA 0.421 4.987 4.640 -0.123 0.000 0.220 56 D C 0.284 176.544 176.300 -0.067 0.000 1.173 56 D CA 0.140 54.096 54.000 -0.074 0.000 0.964 56 D CB -0.316 40.436 40.800 -0.081 0.000 1.046 56 D HN 0.540 nan 8.370 nan 0.000 0.517 57 E N 0.571 120.745 120.200 -0.043 0.000 2.413 57 E HA -0.001 4.275 4.350 -0.123 0.000 0.204 57 E C 0.623 177.218 176.600 -0.008 0.000 1.275 57 E CA 0.431 56.819 56.400 -0.021 0.000 1.090 57 E CB -0.166 29.531 29.700 -0.005 0.000 1.145 57 E HN 0.409 nan 8.360 nan 0.000 0.472 58 S N -1.431 114.256 115.700 -0.022 0.000 2.952 58 S HA 0.356 4.752 4.470 -0.123 0.000 0.238 58 S C 0.200 174.786 174.600 -0.023 0.000 0.780 58 S CA 0.031 58.225 58.200 -0.009 0.000 1.150 58 S CB 0.034 63.231 63.200 -0.006 0.000 1.320 58 S HN 0.378 nan 8.310 nan 0.000 0.540 59 A N 1.691 124.479 122.820 -0.055 0.000 3.155 59 A HA 0.293 4.539 4.320 -0.123 0.000 0.161 59 A C 1.535 179.090 177.584 -0.047 0.000 1.282 59 A CA 1.237 53.221 52.037 -0.088 0.000 1.112 59 A CB -0.820 18.065 19.000 -0.190 0.000 1.427 59 A HN 0.540 nan 8.150 nan 0.000 0.696 60 E N -0.326 119.833 120.200 -0.068 0.000 1.999 60 E HA -0.100 4.176 4.350 -0.123 0.000 0.194 60 E C 0.169 176.838 176.600 0.114 0.000 0.995 60 E CA 2.040 58.455 56.400 0.025 0.000 0.825 60 E CB -0.214 29.513 29.700 0.046 0.000 0.777 60 E HN 0.631 nan 8.360 nan 0.000 0.459 61 N N -1.285 117.576 118.700 0.268 0.000 2.646 61 N HA 0.176 4.842 4.740 -0.123 0.000 0.303 61 N C -0.760 174.941 175.510 0.319 0.000 1.921 61 N CA -0.141 53.066 53.050 0.261 0.000 0.872 61 N CB 0.764 39.378 38.487 0.211 0.000 1.327 61 N HN 0.116 nan 8.380 nan 0.000 0.492 62 c N -0.117 118.631 118.600 0.246 0.000 2.514 62 c HA 0.004 4.500 4.570 -0.123 0.000 0.271 62 c C 1.060 175.239 174.090 0.148 0.000 1.399 62 c CA -0.032 56.437 56.329 0.233 0.000 1.765 62 c CB -0.827 41.756 42.510 0.121 0.000 1.893 62 c HN 0.572 nan 8.230 nan 0.000 0.531 63 D N 0.588 121.056 120.400 0.113 0.000 3.110 63 D HA 0.228 4.794 4.640 -0.123 0.000 0.254 63 D C -0.242 176.109 176.300 0.085 0.000 1.283 63 D CA 0.276 54.327 54.000 0.085 0.000 0.944 63 D CB 0.100 40.938 40.800 0.063 0.000 1.066 63 D HN 0.190 nan 8.370 nan 0.000 0.496 64 K N 0.150 120.608 120.400 0.096 0.000 2.464 64 K HA 0.307 4.553 4.320 -0.123 0.000 0.253 64 K C -0.407 176.250 176.600 0.095 0.000 0.933 64 K CA -0.675 55.661 56.287 0.083 0.000 0.801 64 K CB 2.089 34.626 32.500 0.062 0.000 1.271 64 K HN 0.149 nan 8.250 nan 0.000 0.430 65 S N 3.123 118.882 115.700 0.099 0.000 2.584 65 S HA 0.091 4.487 4.470 -0.123 0.000 0.270 65 S C 1.278 175.963 174.600 0.142 0.000 1.346 65 S CA -0.602 57.665 58.200 0.110 0.000 1.018 65 S CB 0.337 63.606 63.200 0.114 0.000 0.899 65 S HN 0.416 nan 8.310 nan 0.000 0.542 66 L N 1.000 122.309 121.223 0.144 0.000 2.012 66 L HA -0.128 4.138 4.340 -0.123 0.000 0.210 66 L C 2.632 179.725 176.870 0.373 0.000 1.073 66 L CA 1.958 56.980 54.840 0.303 0.000 0.748 66 L CB -2.533 39.610 42.059 0.141 0.000 0.891 66 L HN 0.782 nan 8.230 nan 0.000 0.431 67 H N 0.225 119.402 119.070 0.178 0.000 2.353 67 H HA -0.129 4.352 4.556 -0.125 0.000 0.298 67 H C 2.274 177.678 175.328 0.125 0.000 1.103 67 H CA 1.968 58.087 56.048 0.118 0.000 1.293 67 H CB -0.572 29.242 29.762 0.088 0.000 1.372 67 H HN 0.326 nan 8.280 nan 0.000 0.501 68 T N 1.314 116.010 114.554 0.236 0.000 2.746 68 T HA -0.082 4.194 4.350 -0.123 0.000 0.267 68 T C 2.524 177.269 174.700 0.075 0.000 1.039 68 T CA 0.963 63.141 62.100 0.131 0.000 1.142 68 T CB -0.332 68.593 68.868 0.095 0.000 0.866 68 T HN 0.165 nan 8.240 nan 0.000 0.444 69 L N -0.509 120.756 121.223 0.068 0.000 2.027 69 L HA 0.015 4.281 4.340 -0.123 0.000 0.206 69 L C 2.323 179.113 176.870 -0.134 0.000 1.074 69 L CA 1.374 56.149 54.840 -0.109 0.000 0.745 69 L CB -0.534 41.391 42.059 -0.224 0.000 0.898 69 L HN 0.202 nan 8.230 nan 0.000 0.433 70 F N -0.051 119.892 119.950 -0.011 0.000 2.259 70 F HA -0.041 4.415 4.527 -0.119 0.000 0.298 70 F C 2.457 178.167 175.800 -0.150 0.000 1.088 70 F CA 1.084 59.096 58.000 0.021 0.000 1.358 70 F CB -1.162 37.890 39.000 0.087 0.000 1.040 70 F HN 0.005 nan 8.300 nan 0.000 0.505 71 G N -0.863 107.978 108.800 0.067 0.000 2.625 71 G HA2 -0.160 3.726 3.960 -0.123 0.000 0.214 71 G HA3 -0.160 3.726 3.960 -0.123 0.000 0.214 71 G C 0.895 175.791 174.900 -0.006 0.000 1.132 71 G CA 0.897 45.994 45.100 -0.004 0.000 0.782 71 G HN 0.262 nan 8.290 nan 0.000 0.538 72 D N -0.179 120.191 120.400 -0.050 0.000 2.369 72 D HA 0.162 4.728 4.640 -0.123 0.000 0.231 72 D C 2.790 179.021 176.300 -0.115 0.000 0.967 72 D CA 1.324 55.285 54.000 -0.064 0.000 0.905 72 D CB -0.150 40.606 40.800 -0.073 0.000 1.044 72 D HN 0.292 nan 8.370 nan 0.000 0.487 73 K N 1.004 121.301 120.400 -0.173 0.000 2.103 73 K HA -0.055 4.191 4.320 -0.123 0.000 0.207 73 K C 2.093 178.518 176.600 -0.292 0.000 1.048 73 K CA 1.049 57.211 56.287 -0.210 0.000 0.930 73 K CB -1.328 31.046 32.500 -0.210 0.000 0.716 73 K HN 0.178 nan 8.250 nan 0.000 0.444 74 L N -0.135 120.850 121.223 -0.397 0.000 2.093 74 L HA -0.114 4.152 4.340 -0.123 0.000 0.208 74 L C 2.278 179.024 176.870 -0.208 0.000 1.085 74 L CA 0.719 55.300 54.840 -0.431 0.000 0.755 74 L CB -0.288 41.411 42.059 -0.600 0.000 0.904 74 L HN 0.415 nan 8.230 nan 0.000 0.435 75 c N 0.447 118.989 118.600 -0.096 0.000 2.511 75 c HA 0.091 4.587 4.570 -0.123 0.000 0.300 75 c C 2.053 176.128 174.090 -0.026 0.000 1.393 75 c CA 1.144 57.472 56.329 -0.001 0.000 1.637 75 c CB -1.960 40.580 42.510 0.050 0.000 1.637 75 c HN 0.582 nan 8.230 nan 0.000 0.595 76 T N -1.941 112.573 114.554 -0.067 0.000 3.129 76 T HA 0.443 4.719 4.350 -0.123 0.000 0.267 76 T C 1.055 175.729 174.700 -0.044 0.000 1.018 76 T CA 0.563 62.634 62.100 -0.049 0.000 0.903 76 T CB 0.230 69.061 68.868 -0.061 0.000 1.067 76 T HN 0.180 nan 8.240 nan 0.000 0.549 77 V N -0.940 118.945 119.914 -0.048 0.000 3.113 77 V HA 0.305 4.351 4.120 -0.123 0.000 0.252 77 V C 2.553 178.676 176.094 0.048 0.000 1.681 77 V CA 0.542 62.834 62.300 -0.014 0.000 1.042 77 V CB 0.136 31.913 31.823 -0.076 0.000 0.922 77 V HN 0.415 nan 8.190 nan 0.000 0.407 78 A N 0.213 123.009 122.820 -0.040 0.000 2.016 78 A HA 0.058 4.304 4.320 -0.123 0.000 0.217 78 A C 2.203 179.863 177.584 0.127 0.000 1.162 78 A CA 2.238 54.258 52.037 -0.028 0.000 0.662 78 A CB -0.852 18.117 19.000 -0.052 0.000 0.812 78 A HN 0.594 nan 8.150 nan 0.000 0.450 79 T N 0.367 114.969 114.554 0.080 0.000 2.714 79 T HA -0.088 4.188 4.350 -0.123 0.000 0.268 79 T C 1.010 175.763 174.700 0.089 0.000 1.036 79 T CA 1.322 63.464 62.100 0.069 0.000 1.148 79 T CB -1.016 67.876 68.868 0.041 0.000 0.856 79 T HN 0.345 nan 8.240 nan 0.000 0.462 80 L N 1.955 123.250 121.223 0.120 0.000 2.774 80 L HA 0.077 4.343 4.340 -0.123 0.000 0.284 80 L C 1.715 178.652 176.870 0.112 0.000 1.149 80 L CA -0.384 54.515 54.840 0.098 0.000 1.069 80 L CB 0.108 42.225 42.059 0.096 0.000 1.407 80 L HN 0.325 nan 8.230 nan 0.000 0.460 81 R N 1.885 122.424 120.500 0.066 0.000 2.081 81 R HA -0.169 4.097 4.340 -0.123 0.000 0.235 81 R C 2.430 178.734 176.300 0.006 0.000 1.131 81 R CA 1.530 57.661 56.100 0.051 0.000 0.960 81 R CB -0.220 30.097 30.300 0.029 0.000 0.856 81 R HN 0.785 nan 8.270 nan 0.000 0.436 82 E N 0.665 120.854 120.200 -0.018 0.000 2.273 82 E HA -0.180 4.096 4.350 -0.123 0.000 0.198 82 E C 1.711 178.247 176.600 -0.106 0.000 1.002 82 E CA 1.888 58.258 56.400 -0.049 0.000 0.828 82 E CB -0.789 28.884 29.700 -0.045 0.000 0.747 82 E HN 0.474 nan 8.360 nan 0.000 0.491 83 T N -0.783 113.675 114.554 -0.160 0.000 2.914 83 T HA 0.158 4.434 4.350 -0.123 0.000 0.240 83 T C 0.279 174.704 174.700 -0.458 0.000 1.025 83 T CA 0.947 62.798 62.100 -0.415 0.000 1.198 83 T CB -0.128 68.334 68.868 -0.677 0.000 0.892 83 T HN 0.546 nan 8.240 nan 0.000 0.417 84 Y N 1.607 121.901 120.300 -0.010 0.000 2.836 84 Y HA 0.596 5.071 4.550 -0.124 0.000 0.359 84 Y C 1.518 177.400 175.900 -0.029 0.000 1.060 84 Y CA -1.387 56.705 58.100 -0.014 0.000 1.161 84 Y CB -0.322 38.146 38.460 0.013 0.000 1.225 84 Y HN 0.246 nan 8.280 nan 0.000 0.621 85 G N 1.368 110.201 108.800 0.056 0.000 2.855 85 G HA2 -0.379 3.507 3.960 -0.123 0.000 0.227 85 G HA3 -0.379 3.507 3.960 -0.123 0.000 0.227 85 G C 1.446 176.351 174.900 0.008 0.000 1.245 85 G CA 1.730 46.842 45.100 0.020 0.000 0.781 85 G HN 0.615 nan 8.290 nan 0.000 0.666 86 E N -0.309 119.857 120.200 -0.056 0.000 2.085 86 E HA -0.158 4.118 4.350 -0.123 0.000 0.194 86 E C 2.742 179.299 176.600 -0.071 0.000 0.994 86 E CA 1.175 57.505 56.400 -0.116 0.000 0.801 86 E CB -0.222 29.270 29.700 -0.346 0.000 0.743 86 E HN 0.280 nan 8.360 nan 0.000 0.453 87 M N 0.523 120.089 119.600 -0.056 0.000 2.116 87 M HA -0.244 4.162 4.480 -0.123 0.000 0.255 87 M C 2.448 178.779 176.300 0.052 0.000 1.075 87 M CA 1.646 56.991 55.300 0.075 0.000 1.087 87 M CB -1.240 31.444 32.600 0.141 0.000 1.340 87 M HN 0.174 nan 8.290 nan 0.000 0.402 88 A N 0.163 123.018 122.820 0.059 0.000 1.883 88 A HA -0.204 4.042 4.320 -0.123 0.000 0.217 88 A C 1.913 179.492 177.584 -0.008 0.000 1.186 88 A CA 1.961 54.021 52.037 0.038 0.000 0.624 88 A CB -0.875 18.155 19.000 0.050 0.000 0.822 88 A HN 0.486 nan 8.150 nan 0.000 0.444 89 D N -0.299 120.099 120.400 -0.003 0.000 2.191 89 D HA -0.198 4.368 4.640 -0.123 0.000 0.195 89 D C 2.037 178.293 176.300 -0.074 0.000 1.003 89 D CA 1.696 55.686 54.000 -0.017 0.000 0.867 89 D CB -0.402 40.407 40.800 0.016 0.000 0.926 89 D HN 0.493 nan 8.370 nan 0.000 0.450 90 c N 0.445 118.960 118.600 -0.142 0.000 2.432 90 c HA -0.164 4.332 4.570 -0.123 0.000 0.277 90 c C 3.064 176.978 174.090 -0.294 0.000 1.249 90 c CA 0.230 56.348 56.329 -0.352 0.000 1.725 90 c CB -1.046 40.986 42.510 -0.796 0.000 2.028 90 c HN 0.479 nan 8.230 nan 0.000 0.477 91 c N 1.056 119.549 118.600 -0.179 0.000 2.419 91 c HA 0.025 4.521 4.570 -0.123 0.000 0.283 91 c C 2.845 176.913 174.090 -0.036 0.000 1.373 91 c CA 0.965 57.264 56.329 -0.049 0.000 1.781 91 c CB -1.693 40.836 42.510 0.031 0.000 1.886 91 c HN 0.714 nan 8.230 nan 0.000 0.520 92 A N -0.137 122.654 122.820 -0.047 0.000 2.206 92 A HA 0.037 4.283 4.320 -0.123 0.000 0.211 92 A C 1.042 178.603 177.584 -0.038 0.000 1.158 92 A CA 0.748 52.767 52.037 -0.030 0.000 0.761 92 A CB -0.108 18.877 19.000 -0.025 0.000 0.801 92 A HN 0.606 nan 8.150 nan 0.000 0.473 93 K N -0.831 119.532 120.400 -0.062 0.000 2.098 93 K HA 0.558 4.804 4.320 -0.123 0.000 0.244 93 K C 0.431 177.009 176.600 -0.038 0.000 1.014 93 K CA 0.232 56.483 56.287 -0.059 0.000 0.917 93 K CB 0.314 32.756 32.500 -0.096 0.000 1.072 93 K HN 0.336 nan 8.250 nan 0.000 0.477 94 Q N 0.932 120.716 119.800 -0.026 0.000 2.364 94 Q HA 0.279 4.545 4.340 -0.123 0.000 0.204 94 Q C -0.249 175.749 176.000 -0.003 0.000 1.002 94 Q CA -0.493 55.306 55.803 -0.007 0.000 1.012 94 Q CB 0.353 29.090 28.738 -0.001 0.000 1.188 94 Q HN 0.556 nan 8.270 nan 0.000 0.522 95 E N -0.047 120.162 120.200 0.015 0.000 2.227 95 E HA 0.360 4.636 4.350 -0.123 0.000 0.268 95 E C -1.643 174.972 176.600 0.025 0.000 0.990 95 E CA -1.646 54.770 56.400 0.026 0.000 0.856 95 E CB 1.433 31.163 29.700 0.050 0.000 1.159 95 E HN 0.554 nan 8.360 nan 0.000 0.401 96 P HA 0.056 nan 4.420 nan 0.000 0.249 96 P C 0.889 178.188 177.300 -0.002 0.000 1.229 96 P CA 0.756 63.874 63.100 0.030 0.000 0.788 96 P CB 0.338 32.072 31.700 0.055 0.000 1.072 97 E N 0.870 121.064 120.200 -0.009 0.000 2.130 97 E HA -0.321 3.955 4.350 -0.123 0.000 0.196 97 E C 2.303 178.863 176.600 -0.068 0.000 0.998 97 E CA 2.242 58.620 56.400 -0.036 0.000 0.806 97 E CB -1.583 28.093 29.700 -0.040 0.000 0.738 97 E HN 0.356 nan 8.360 nan 0.000 0.459 98 R N 0.676 121.143 120.500 -0.054 0.000 2.154 98 R HA -0.209 4.057 4.340 -0.123 0.000 0.248 98 R C 2.195 178.484 176.300 -0.018 0.000 1.155 98 R CA 2.314 58.368 56.100 -0.076 0.000 0.979 98 R CB -1.538 28.770 30.300 0.013 0.000 0.869 98 R HN 0.674 nan 8.270 nan 0.000 0.452 99 N N -0.092 118.615 118.700 0.012 0.000 2.173 99 N HA -0.112 4.554 4.740 -0.123 0.000 0.184 99 N C 1.746 177.272 175.510 0.027 0.000 1.025 99 N CA 1.242 54.307 53.050 0.025 0.000 0.852 99 N CB 0.063 38.358 38.487 -0.320 0.000 0.998 99 N HN 0.522 nan 8.380 nan 0.000 0.427 100 E N 0.507 120.679 120.200 -0.045 0.000 2.049 100 E HA -0.242 4.034 4.350 -0.123 0.000 0.198 100 E C 2.175 178.723 176.600 -0.086 0.000 1.007 100 E CA 1.052 57.426 56.400 -0.044 0.000 0.809 100 E CB -1.260 28.424 29.700 -0.027 0.000 0.749 100 E HN 0.467 nan 8.360 nan 0.000 0.450 101 c N 0.439 118.935 118.600 -0.174 0.000 2.375 101 c HA -0.229 4.267 4.570 -0.123 0.000 0.274 101 c C 2.661 176.552 174.090 -0.332 0.000 1.190 101 c CA 0.950 57.075 56.329 -0.340 0.000 1.775 101 c CB -1.435 40.830 42.510 -0.409 0.000 2.067 101 c HN 0.309 nan 8.230 nan 0.000 0.463 102 F N 0.902 120.834 119.950 -0.030 0.000 2.102 102 F HA -0.041 4.410 4.527 -0.125 0.000 0.298 102 F C 2.252 178.069 175.800 0.028 0.000 1.105 102 F CA 1.627 59.700 58.000 0.123 0.000 1.239 102 F CB -0.892 38.318 39.000 0.351 0.000 0.991 102 F HN 0.191 nan 8.300 nan 0.000 0.474 103 L N -0.537 120.780 121.223 0.158 0.000 2.131 103 L HA -0.241 4.025 4.340 -0.123 0.000 0.210 103 L C 2.432 179.294 176.870 -0.014 0.000 1.092 103 L CA 1.373 56.195 54.840 -0.030 0.000 0.759 103 L CB -0.703 41.312 42.059 -0.073 0.000 0.903 103 L HN 0.240 nan 8.230 nan 0.000 0.435 104 Q N -0.530 119.231 119.800 -0.065 0.000 2.364 104 Q HA -0.177 4.089 4.340 -0.123 0.000 0.207 104 Q C 1.465 177.456 176.000 -0.015 0.000 0.970 104 Q CA 1.135 56.883 55.803 -0.092 0.000 0.888 104 Q CB 0.111 28.712 28.738 -0.228 0.000 0.951 104 Q HN 0.636 nan 8.270 nan 0.000 0.469 105 H N -0.838 118.254 119.070 0.037 0.000 2.551 105 H HA 0.195 4.676 4.556 -0.125 0.000 0.271 105 H C -0.165 175.179 175.328 0.026 0.000 0.984 105 H CA -0.528 55.546 56.048 0.043 0.000 1.164 105 H CB 0.605 30.411 29.762 0.073 0.000 1.437 105 H HN -0.031 nan 8.280 nan 0.000 0.550 106 K N 1.793 122.245 120.400 0.087 0.000 2.448 106 K HA -0.045 4.201 4.320 -0.123 0.000 0.278 106 K C -0.495 176.137 176.600 0.052 0.000 1.009 106 K CA 0.211 56.481 56.287 -0.029 0.000 0.995 106 K CB 0.483 32.846 32.500 -0.229 0.000 0.917 106 K HN 0.124 nan 8.250 nan 0.000 0.481 107 D N 2.095 122.508 120.400 0.023 0.000 2.441 107 D HA 0.083 4.650 4.640 -0.123 0.000 0.231 107 D C 0.149 176.476 176.300 0.045 0.000 1.073 107 D CA -0.300 53.725 54.000 0.043 0.000 0.850 107 D CB 0.914 41.727 40.800 0.022 0.000 1.062 107 D HN 0.368 nan 8.370 nan 0.000 0.524 108 D N 2.447 122.899 120.400 0.087 0.000 2.309 108 D HA -0.127 4.439 4.640 -0.123 0.000 0.212 108 D C 0.211 176.529 176.300 0.030 0.000 0.968 108 D CA 0.799 54.852 54.000 0.088 0.000 0.882 108 D CB 0.296 41.149 40.800 0.088 0.000 0.918 108 D HN 0.484 nan 8.370 nan 0.000 0.503 109 N N 0.584 119.290 118.700 0.010 0.000 2.679 109 N HA 0.101 4.767 4.740 -0.123 0.000 0.302 109 N C -2.699 172.798 175.510 -0.022 0.000 1.941 109 N CA -1.148 51.895 53.050 -0.011 0.000 0.875 109 N CB 1.203 39.689 38.487 -0.002 0.000 1.278 109 N HN -0.120 nan 8.380 nan 0.000 0.490 110 P HA -0.037 nan 4.420 nan 0.000 0.261 110 P C -0.596 176.682 177.300 -0.036 0.000 1.183 110 P CA 0.029 63.108 63.100 -0.036 0.000 0.761 110 P CB 0.485 32.151 31.700 -0.056 0.000 0.785 111 N N 4.377 123.064 118.700 -0.022 0.000 2.400 111 N HA 0.121 4.787 4.740 -0.123 0.000 0.278 111 N C -0.778 174.719 175.510 -0.021 0.000 1.247 111 N CA 0.334 53.373 53.050 -0.020 0.000 0.970 111 N CB -0.603 37.875 38.487 -0.014 0.000 1.312 111 N HN 0.353 nan 8.380 nan 0.000 0.488 112 L N 2.772 123.978 121.223 -0.028 0.000 2.376 112 L HA 0.587 4.853 4.340 -0.123 0.000 0.258 112 L C -1.996 174.862 176.870 -0.020 0.000 1.013 112 L CA -2.144 52.680 54.840 -0.026 0.000 0.822 112 L CB 1.745 43.776 42.059 -0.046 0.000 1.388 112 L HN 0.340 nan 8.230 nan 0.000 0.413 113 P HA 0.199 nan 4.420 nan 0.000 0.271 113 P C -0.723 176.574 177.300 -0.005 0.000 1.220 113 P CA -0.418 62.681 63.100 -0.001 0.000 0.768 113 P CB 0.452 32.157 31.700 0.009 0.000 0.848 114 R N 1.937 122.437 120.500 0.000 0.000 2.421 114 R HA 0.189 4.455 4.340 -0.123 0.000 0.305 114 R C -0.000 176.307 176.300 0.011 0.000 1.039 114 R CA -0.180 55.921 56.100 0.003 0.000 1.003 114 R CB -0.159 30.148 30.300 0.012 0.000 0.959 114 R HN 0.468 nan 8.270 nan 0.000 0.427 115 L N 5.024 126.251 121.223 0.007 0.000 2.698 115 L HA 0.047 4.313 4.340 -0.123 0.000 0.272 115 L C 0.470 177.363 176.870 0.038 0.000 1.154 115 L CA 0.335 55.186 54.840 0.019 0.000 0.964 115 L CB -0.226 41.839 42.059 0.010 0.000 1.272 115 L HN 0.528 nan 8.230 nan 0.000 0.483 116 V N 6.007 125.946 119.914 0.041 0.000 2.432 116 V HA 0.674 4.720 4.120 -0.123 0.000 0.275 116 V C 0.693 176.826 176.094 0.065 0.000 1.043 116 V CA -0.667 61.663 62.300 0.049 0.000 0.925 116 V CB 1.403 33.252 31.823 0.042 0.000 0.985 116 V HN 1.120 nan 8.190 nan 0.000 0.466 117 R N 6.089 126.636 120.500 0.078 0.000 2.215 117 R HA 0.640 4.906 4.340 -0.123 0.000 0.336 117 R C -2.518 173.840 176.300 0.096 0.000 0.996 117 R CA -1.451 54.712 56.100 0.104 0.000 0.847 117 R CB 0.532 30.912 30.300 0.134 0.000 1.127 117 R HN 0.522 nan 8.270 nan 0.000 0.465 118 P HA -0.025 nan 4.420 nan 0.000 0.276 118 P C 0.067 177.418 177.300 0.086 0.000 1.264 118 P CA 0.101 63.252 63.100 0.086 0.000 0.815 118 P CB 0.215 31.970 31.700 0.091 0.000 1.121 119 E N -0.519 119.723 120.200 0.069 0.000 2.425 119 E HA 0.054 4.330 4.350 -0.123 0.000 0.258 119 E C 1.425 178.067 176.600 0.071 0.000 1.151 119 E CA 0.026 56.461 56.400 0.058 0.000 0.958 119 E CB -0.525 29.201 29.700 0.044 0.000 0.968 119 E HN 0.249 nan 8.360 nan 0.000 0.451 120 V N 1.491 121.437 119.914 0.054 0.000 2.278 120 V HA -0.298 3.748 4.120 -0.123 0.000 0.251 120 V C 1.982 178.113 176.094 0.061 0.000 1.062 120 V CA 2.382 64.714 62.300 0.054 0.000 1.038 120 V CB -0.609 31.221 31.823 0.013 0.000 0.646 120 V HN 0.873 nan 8.190 nan 0.000 0.447 121 D N 0.158 120.585 120.400 0.045 0.000 2.106 121 D HA -0.159 4.407 4.640 -0.123 0.000 0.191 121 D C 2.208 178.534 176.300 0.043 0.000 0.997 121 D CA 1.818 55.842 54.000 0.040 0.000 0.834 121 D CB -0.436 40.384 40.800 0.034 0.000 0.956 121 D HN 0.378 nan 8.370 nan 0.000 0.448 122 V N 1.454 121.402 119.914 0.055 0.000 2.324 122 V HA -0.293 3.753 4.120 -0.123 0.000 0.250 122 V C 2.596 178.727 176.094 0.063 0.000 1.060 122 V CA 1.572 63.909 62.300 0.061 0.000 1.042 122 V CB -0.524 31.345 31.823 0.077 0.000 0.650 122 V HN 0.218 nan 8.190 nan 0.000 0.450 123 M N -0.868 118.791 119.600 0.099 0.000 2.067 123 M HA -0.198 4.208 4.480 -0.123 0.000 0.260 123 M C 2.462 178.662 176.300 -0.167 0.000 1.069 123 M CA 2.025 57.385 55.300 0.099 0.000 1.117 123 M CB -0.884 31.913 32.600 0.328 0.000 1.334 123 M HN 0.395 nan 8.290 nan 0.000 0.407 124 c N 0.316 118.891 118.600 -0.042 0.000 2.411 124 c HA -0.130 4.366 4.570 -0.123 0.000 0.279 124 c C 2.924 176.923 174.090 -0.152 0.000 1.288 124 c CA 1.349 57.614 56.329 -0.107 0.000 1.764 124 c CB -1.140 41.351 42.510 -0.033 0.000 1.974 124 c HN 0.587 nan 8.230 nan 0.000 0.498 125 T N 0.862 115.377 114.554 -0.064 0.000 2.770 125 T HA -0.066 4.211 4.350 -0.123 0.000 0.263 125 T C 2.171 176.825 174.700 -0.078 0.000 1.039 125 T CA 1.567 63.656 62.100 -0.017 0.000 1.142 125 T CB -0.400 68.475 68.868 0.011 0.000 0.868 125 T HN 0.622 nan 8.240 nan 0.000 0.435 126 A N 1.260 124.008 122.820 -0.121 0.000 1.902 126 A HA -0.054 4.192 4.320 -0.123 0.000 0.217 126 A C 2.021 179.409 177.584 -0.327 0.000 1.181 126 A CA 1.542 53.509 52.037 -0.116 0.000 0.623 126 A CB -0.955 18.071 19.000 0.043 0.000 0.818 126 A HN 0.493 nan 8.150 nan 0.000 0.443 127 F N 0.374 119.724 119.950 -1.000 0.000 2.051 127 F HA -0.188 4.265 4.527 -0.122 0.000 0.296 127 F C 2.359 177.907 175.800 -0.420 0.000 1.122 127 F CA 2.200 59.494 58.000 -1.175 0.000 1.201 127 F CB -0.682 37.377 39.000 -1.568 0.000 0.978 127 F HN 0.345 nan 8.300 nan 0.000 0.472 128 H N -0.013 118.704 119.070 -0.587 0.000 2.319 128 H HA -0.147 4.335 4.556 -0.122 0.000 0.299 128 H C 1.993 177.113 175.328 -0.348 0.000 1.092 128 H CA 1.803 57.540 56.048 -0.520 0.000 1.302 128 H CB -0.947 28.672 29.762 -0.239 0.000 1.373 128 H HN 0.393 nan 8.280 nan 0.000 0.497 129 D N 0.260 120.605 120.400 -0.092 0.000 2.103 129 D HA -0.161 4.405 4.640 -0.123 0.000 0.190 129 D C 0.402 176.653 176.300 -0.081 0.000 0.997 129 D CA 1.286 55.245 54.000 -0.069 0.000 0.833 129 D CB -0.005 40.776 40.800 -0.033 0.000 0.961 129 D HN 0.177 nan 8.370 nan 0.000 0.447 130 N N -0.490 118.163 118.700 -0.078 0.000 2.609 130 N HA 0.121 4.787 4.740 -0.123 0.000 0.268 130 N C -0.329 175.171 175.510 -0.017 0.000 1.106 130 N CA -0.212 52.818 53.050 -0.033 0.000 0.823 130 N CB 1.018 39.525 38.487 0.033 0.000 1.263 130 N HN 0.015 nan 8.380 nan 0.000 0.533 131 E N 1.224 121.366 120.200 -0.098 0.000 2.077 131 E HA -0.205 4.071 4.350 -0.123 0.000 0.193 131 E C 0.856 177.544 176.600 0.146 0.000 0.989 131 E CA 0.993 57.369 56.400 -0.040 0.000 0.800 131 E CB 0.266 29.884 29.700 -0.136 0.000 0.746 131 E HN 0.697 nan 8.360 nan 0.000 0.452 132 E N -0.181 120.084 120.200 0.108 0.000 2.077 132 E HA -0.173 4.104 4.350 -0.123 0.000 0.193 132 E C 1.842 178.554 176.600 0.186 0.000 0.989 132 E CA 1.480 57.964 56.400 0.140 0.000 0.800 132 E CB 0.133 29.896 29.700 0.105 0.000 0.746 132 E HN 0.138 nan 8.360 nan 0.000 0.452 133 T N 0.453 115.123 114.554 0.193 0.000 2.857 133 T HA -0.103 4.173 4.350 -0.123 0.000 0.266 133 T C 1.318 176.140 174.700 0.203 0.000 1.048 133 T CA 0.827 63.071 62.100 0.239 0.000 1.139 133 T CB -0.351 68.659 68.868 0.237 0.000 0.874 133 T HN 0.183 nan 8.240 nan 0.000 0.455 134 F N 2.059 122.049 119.950 0.066 0.000 2.026 134 F HA -0.111 4.343 4.527 -0.120 0.000 0.296 134 F C 2.060 177.922 175.800 0.104 0.000 1.133 134 F CA 1.186 59.213 58.000 0.045 0.000 1.188 134 F CB -0.570 38.457 39.000 0.044 0.000 0.968 134 F HN -0.010 nan 8.300 nan 0.000 0.476 135 L N 0.354 121.752 121.223 0.291 0.000 2.013 135 L HA -0.292 3.974 4.340 -0.123 0.000 0.212 135 L C 2.383 179.341 176.870 0.147 0.000 1.073 135 L CA 2.055 57.036 54.840 0.234 0.000 0.753 135 L CB -1.287 40.929 42.059 0.262 0.000 0.890 135 L HN 0.263 nan 8.230 nan 0.000 0.432 136 K N -0.275 120.212 120.400 0.146 0.000 2.097 136 K HA -0.192 4.054 4.320 -0.123 0.000 0.206 136 K C 2.104 178.719 176.600 0.026 0.000 1.049 136 K CA 1.168 57.555 56.287 0.166 0.000 0.933 136 K CB -0.018 32.675 32.500 0.321 0.000 0.717 136 K HN 0.290 nan 8.250 nan 0.000 0.442 137 K N -0.205 120.052 120.400 -0.237 0.000 2.097 137 K HA -0.186 4.060 4.320 -0.123 0.000 0.205 137 K C 2.061 178.525 176.600 -0.227 0.000 1.050 137 K CA 1.319 57.289 56.287 -0.529 0.000 0.938 137 K CB -0.191 31.947 32.500 -0.604 0.000 0.718 137 K HN 0.163 nan 8.250 nan 0.000 0.442 138 Y N 1.924 122.020 120.300 -0.340 0.000 2.089 138 Y HA -0.231 4.246 4.550 -0.121 0.000 0.282 138 Y C 1.826 177.551 175.900 -0.293 0.000 1.139 138 Y CA 1.453 59.302 58.100 -0.418 0.000 1.123 138 Y CB -0.502 37.556 38.460 -0.670 0.000 0.980 138 Y HN -0.091 nan 8.280 nan 0.000 0.493 139 L N -0.708 120.390 121.223 -0.208 0.000 2.089 139 L HA -0.293 3.973 4.340 -0.123 0.000 0.213 139 L C 2.452 179.194 176.870 -0.213 0.000 1.079 139 L CA 2.127 56.817 54.840 -0.251 0.000 0.758 139 L CB -0.968 41.069 42.059 -0.037 0.000 0.891 139 L HN 0.442 nan 8.230 nan 0.000 0.433 140 Y N 0.631 120.810 120.300 -0.201 0.000 2.220 140 Y HA -0.181 4.299 4.550 -0.117 0.000 0.291 140 Y C 2.593 178.391 175.900 -0.169 0.000 1.129 140 Y CA 1.379 59.413 58.100 -0.110 0.000 1.161 140 Y CB -0.007 38.479 38.460 0.043 0.000 0.997 140 Y HN 0.077 nan 8.280 nan 0.000 0.522 141 E N 0.469 120.508 120.200 -0.268 0.000 2.077 141 E HA -0.169 4.107 4.350 -0.123 0.000 0.193 141 E C 2.233 178.600 176.600 -0.388 0.000 0.989 141 E CA 1.240 57.431 56.400 -0.348 0.000 0.800 141 E CB -0.190 29.382 29.700 -0.214 0.000 0.746 141 E HN 0.505 nan 8.360 nan 0.000 0.452 142 I N 0.990 121.274 120.570 -0.477 0.000 2.252 142 I HA -0.156 3.940 4.170 -0.123 0.000 0.245 142 I C 2.428 178.381 176.117 -0.273 0.000 1.102 142 I CA 0.941 61.992 61.300 -0.416 0.000 1.385 142 I CB -1.513 36.023 38.000 -0.774 0.000 1.064 142 I HN -0.067 nan 8.210 nan 0.000 0.414 143 A N 1.870 124.486 122.820 -0.340 0.000 1.933 143 A HA -0.209 4.037 4.320 -0.123 0.000 0.218 143 A C 2.408 179.865 177.584 -0.213 0.000 1.175 143 A CA 1.719 53.615 52.037 -0.235 0.000 0.628 143 A CB -0.609 18.254 19.000 -0.228 0.000 0.814 143 A HN 0.549 nan 8.150 nan 0.000 0.444 144 R N -0.892 119.418 120.500 -0.317 0.000 2.193 144 R HA 0.052 4.318 4.340 -0.123 0.000 0.213 144 R C 1.756 177.911 176.300 -0.242 0.000 1.055 144 R CA 1.122 57.051 56.100 -0.286 0.000 0.995 144 R CB -0.280 29.771 30.300 -0.415 0.000 0.893 144 R HN 0.420 nan 8.270 nan 0.000 0.459 145 R N -0.097 120.224 120.500 -0.298 0.000 2.246 145 R HA 0.113 4.379 4.340 -0.123 0.000 0.199 145 R C -0.005 175.970 176.300 -0.541 0.000 0.984 145 R CA 0.427 56.279 56.100 -0.414 0.000 1.015 145 R CB 0.329 30.321 30.300 -0.513 0.000 0.930 145 R HN 0.342 nan 8.270 nan 0.000 0.475 146 H N 0.462 119.506 119.070 -0.044 0.000 2.488 146 H HA 0.152 4.637 4.556 -0.118 0.000 0.237 146 H C -2.026 173.313 175.328 0.018 0.000 1.395 146 H CA -1.925 54.151 56.048 0.047 0.000 1.491 146 H CB 1.369 31.232 29.762 0.169 0.000 1.567 146 H HN 0.007 nan 8.280 nan 0.000 0.508 147 P HA -0.135 nan 4.420 nan 0.000 0.234 147 P C 0.168 177.224 177.300 -0.406 0.000 1.162 147 P CA 1.107 64.072 63.100 -0.225 0.000 0.759 147 P CB 0.033 31.545 31.700 -0.313 0.000 0.813 148 Y N -2.875 117.448 120.300 0.037 0.000 2.588 148 Y HA 0.294 4.775 4.550 -0.114 0.000 0.247 148 Y C 0.864 176.796 175.900 0.053 0.000 1.157 148 Y CA -1.012 57.097 58.100 0.016 0.000 1.215 148 Y CB -0.169 38.278 38.460 -0.022 0.000 1.245 148 Y HN -0.238 nan 8.280 nan 0.000 0.534 149 F N 1.355 121.351 119.950 0.076 0.000 2.608 149 F HA -0.082 4.415 4.527 -0.049 0.000 0.380 149 F C 0.428 176.291 175.800 0.105 0.000 1.083 149 F CA -0.627 57.391 58.000 0.031 0.000 1.266 149 F CB 0.168 39.126 39.000 -0.069 0.000 1.076 149 F HN 0.086 nan 8.300 nan 0.000 0.574 150 Y N 7.493 127.799 120.300 0.010 0.000 2.783 150 Y HA 0.189 4.670 4.550 -0.116 0.000 0.359 150 Y C 1.100 177.166 175.900 0.277 0.000 1.220 150 Y CA -0.589 57.582 58.100 0.118 0.000 1.649 150 Y CB -0.223 38.267 38.460 0.050 0.000 1.273 150 Y HN 0.756 nan 8.280 nan 0.000 0.506 151 A N 7.578 130.524 122.820 0.210 0.000 1.881 151 A HA -0.249 3.997 4.320 -0.123 0.000 0.219 151 A C -0.194 177.363 177.584 -0.046 0.000 1.215 151 A CA 2.128 54.198 52.037 0.054 0.000 0.648 151 A CB -1.836 17.158 19.000 -0.010 0.000 0.832 151 A HN 0.630 nan 8.150 nan 0.000 0.455 152 P HA -0.187 nan 4.420 nan 0.000 0.216 152 P C 1.346 178.600 177.300 -0.076 0.000 1.157 152 P CA 1.588 64.547 63.100 -0.235 0.000 0.880 152 P CB -0.088 31.321 31.700 -0.484 0.000 0.791 153 E N -1.163 118.981 120.200 -0.093 0.000 2.268 153 E HA -0.121 4.155 4.350 -0.123 0.000 0.195 153 E C 1.816 178.781 176.600 0.607 0.000 0.995 153 E CA 0.600 57.215 56.400 0.359 0.000 0.836 153 E CB -0.684 29.317 29.700 0.501 0.000 0.763 153 E HN 0.161 nan 8.360 nan 0.000 0.491 154 L N 0.680 122.103 121.223 0.333 0.000 2.201 154 L HA -0.082 4.184 4.340 -0.123 0.000 0.212 154 L C 2.046 179.006 176.870 0.151 0.000 1.105 154 L CA 1.165 56.016 54.840 0.018 0.000 0.775 154 L CB -0.416 41.464 42.059 -0.299 0.000 0.913 154 L HN 0.064 nan 8.230 nan 0.000 0.440 155 L N -1.873 119.448 121.223 0.164 0.000 2.093 155 L HA -0.208 4.058 4.340 -0.123 0.000 0.208 155 L C 2.420 179.425 176.870 0.224 0.000 1.085 155 L CA 1.293 56.223 54.840 0.150 0.000 0.755 155 L CB -0.689 41.430 42.059 0.100 0.000 0.904 155 L HN 0.300 nan 8.230 nan 0.000 0.435 156 F N 0.254 120.295 119.950 0.151 0.000 2.234 156 F HA -0.185 4.264 4.527 -0.130 0.000 0.299 156 F C 2.052 177.881 175.800 0.049 0.000 1.087 156 F CA 1.203 59.248 58.000 0.076 0.000 1.340 156 F CB -0.237 38.787 39.000 0.040 0.000 1.031 156 F HN -0.120 nan 8.300 nan 0.000 0.500 157 F N 0.422 120.359 119.950 -0.023 0.000 2.206 157 F HA 0.002 4.463 4.527 -0.109 0.000 0.298 157 F C 2.587 178.345 175.800 -0.070 0.000 1.090 157 F CA 1.106 59.054 58.000 -0.086 0.000 1.323 157 F CB -1.368 37.692 39.000 0.100 0.000 1.028 157 F HN 0.049 nan 8.300 nan 0.000 0.492 158 A N -0.166 122.782 122.820 0.213 0.000 1.933 158 A HA -0.217 4.029 4.320 -0.123 0.000 0.218 158 A C 2.291 179.896 177.584 0.035 0.000 1.175 158 A CA 2.022 54.141 52.037 0.136 0.000 0.628 158 A CB -0.860 18.253 19.000 0.189 0.000 0.814 158 A HN 0.211 nan 8.150 nan 0.000 0.444 159 K N -0.222 120.155 120.400 -0.037 0.000 2.026 159 K HA -0.067 4.179 4.320 -0.123 0.000 0.208 159 K C 2.246 178.749 176.600 -0.161 0.000 1.048 159 K CA 1.457 57.697 56.287 -0.079 0.000 0.929 159 K CB -0.620 31.818 32.500 -0.103 0.000 0.713 159 K HN 0.649 nan 8.250 nan 0.000 0.439 160 R N -1.520 118.782 120.500 -0.329 0.000 2.115 160 R HA -0.070 4.196 4.340 -0.123 0.000 0.230 160 R C 2.299 178.503 176.300 -0.159 0.000 1.111 160 R CA 1.687 57.592 56.100 -0.326 0.000 0.976 160 R CB -0.468 29.510 30.300 -0.537 0.000 0.870 160 R HN 0.529 nan 8.270 nan 0.000 0.445 161 Y N 1.735 121.869 120.300 -0.277 0.000 2.133 161 Y HA -0.215 4.263 4.550 -0.119 0.000 0.287 161 Y C 2.405 178.245 175.900 -0.100 0.000 1.134 161 Y CA 1.546 59.478 58.100 -0.280 0.000 1.133 161 Y CB -0.151 37.915 38.460 -0.656 0.000 0.987 161 Y HN -0.165 nan 8.280 nan 0.000 0.502 162 K N -0.062 120.345 120.400 0.011 0.000 2.009 162 K HA -0.227 4.019 4.320 -0.123 0.000 0.210 162 K C 2.226 178.776 176.600 -0.084 0.000 1.049 162 K CA 1.475 57.761 56.287 -0.001 0.000 0.929 162 K CB -0.495 32.080 32.500 0.125 0.000 0.714 162 K HN 0.386 nan 8.250 nan 0.000 0.440 163 A N 0.769 123.542 122.820 -0.078 0.000 2.024 163 A HA -0.132 4.114 4.320 -0.123 0.000 0.220 163 A C 2.203 179.684 177.584 -0.172 0.000 1.164 163 A CA 1.863 53.845 52.037 -0.092 0.000 0.643 163 A CB -0.628 18.316 19.000 -0.093 0.000 0.806 163 A HN 0.506 nan 8.150 nan 0.000 0.451 164 A N -0.778 121.883 122.820 -0.264 0.000 1.855 164 A HA 0.039 4.285 4.320 -0.123 0.000 0.215 164 A C 1.930 179.195 177.584 -0.532 0.000 1.191 164 A CA 1.499 53.299 52.037 -0.395 0.000 0.613 164 A CB -0.780 17.918 19.000 -0.503 0.000 0.829 164 A HN 0.442 nan 8.150 nan 0.000 0.442 165 F N 0.743 120.334 119.950 -0.598 0.000 2.075 165 F HA -0.154 4.298 4.527 -0.126 0.000 0.297 165 F C 2.775 178.253 175.800 -0.537 0.000 1.113 165 F CA 1.954 59.466 58.000 -0.813 0.000 1.218 165 F CB -1.134 36.843 39.000 -1.705 0.000 0.984 165 F HN 0.130 nan 8.300 nan 0.000 0.472 166 T N -0.816 113.621 114.554 -0.195 0.000 2.836 166 T HA -0.295 3.981 4.350 -0.123 0.000 0.268 166 T C 1.751 176.489 174.700 0.063 0.000 1.080 166 T CA 1.929 64.107 62.100 0.130 0.000 1.128 166 T CB -0.319 68.638 68.868 0.148 0.000 0.839 166 T HN 0.506 nan 8.240 nan 0.000 0.507 167 E N -1.169 118.998 120.200 -0.055 0.000 2.256 167 E HA 0.008 4.284 4.350 -0.123 0.000 0.198 167 E C 2.167 178.723 176.600 -0.073 0.000 0.908 167 E CA 0.224 56.596 56.400 -0.047 0.000 0.915 167 E CB -0.202 29.458 29.700 -0.067 0.000 0.890 167 E HN 0.392 nan 8.360 nan 0.000 0.484 168 c N 0.918 119.425 118.600 -0.155 0.000 2.429 168 c HA -0.117 4.379 4.570 -0.123 0.000 0.277 168 c C 2.789 176.822 174.090 -0.095 0.000 1.262 168 c CA 0.741 56.977 56.329 -0.155 0.000 1.733 168 c CB -0.962 41.391 42.510 -0.263 0.000 2.010 168 c HN 0.669 nan 8.230 nan 0.000 0.483 169 c N -0.370 118.178 118.600 -0.086 0.000 2.411 169 c HA -0.161 4.335 4.570 -0.123 0.000 0.279 169 c C 2.684 176.813 174.090 0.065 0.000 1.288 169 c CA 1.000 57.322 56.329 -0.013 0.000 1.764 169 c CB -1.510 40.975 42.510 -0.043 0.000 1.974 169 c HN 0.649 nan 8.230 nan 0.000 0.498 170 Q N -0.003 119.841 119.800 0.074 0.000 2.354 170 Q HA 0.169 4.435 4.340 -0.123 0.000 0.203 170 Q C 1.190 177.211 176.000 0.035 0.000 0.933 170 Q CA 0.430 56.282 55.803 0.082 0.000 0.901 170 Q CB 0.094 28.885 28.738 0.087 0.000 1.007 170 Q HN 0.719 nan 8.270 nan 0.000 0.495 171 A N -0.218 122.606 122.820 0.007 0.000 2.259 171 A HA 0.527 4.773 4.320 -0.123 0.000 0.278 171 A C 1.043 178.624 177.584 -0.005 0.000 1.107 171 A CA 0.416 52.450 52.037 -0.005 0.000 0.828 171 A CB 0.161 19.146 19.000 -0.024 0.000 1.111 171 A HN 0.317 nan 8.150 nan 0.000 0.498 172 A N -0.296 122.519 122.820 -0.008 0.000 1.830 172 A HA -0.071 4.176 4.320 -0.123 0.000 0.214 172 A C 1.089 178.666 177.584 -0.010 0.000 1.218 172 A CA 1.791 53.824 52.037 -0.006 0.000 0.628 172 A CB -0.639 18.356 19.000 -0.007 0.000 0.860 172 A HN 0.767 nan 8.150 nan 0.000 0.454 173 D N -0.167 120.223 120.400 -0.016 0.000 2.483 173 D HA 0.214 4.780 4.640 -0.123 0.000 0.220 173 D C 0.754 177.035 176.300 -0.032 0.000 1.173 173 D CA -0.038 53.950 54.000 -0.020 0.000 0.964 173 D CB 0.407 41.195 40.800 -0.019 0.000 1.046 173 D HN 0.352 nan 8.370 nan 0.000 0.517 174 K N 1.604 121.985 120.400 -0.032 0.000 2.032 174 K HA -0.182 4.064 4.320 -0.123 0.000 0.209 174 K C 2.007 178.569 176.600 -0.063 0.000 1.048 174 K CA 1.368 57.623 56.287 -0.053 0.000 0.927 174 K CB 0.008 32.485 32.500 -0.038 0.000 0.712 174 K HN 0.342 nan 8.250 nan 0.000 0.441 175 A N 1.777 124.574 122.820 -0.040 0.000 1.884 175 A HA -0.237 4.009 4.320 -0.123 0.000 0.219 175 A C 2.414 179.971 177.584 -0.045 0.000 1.197 175 A CA 2.353 54.369 52.037 -0.035 0.000 0.637 175 A CB -0.989 18.002 19.000 -0.017 0.000 0.827 175 A HN 0.390 nan 8.150 nan 0.000 0.450 176 A N -1.903 120.894 122.820 -0.039 0.000 2.119 176 A HA -0.059 4.187 4.320 -0.123 0.000 0.217 176 A C 2.263 179.814 177.584 -0.056 0.000 1.153 176 A CA 1.573 53.586 52.037 -0.039 0.000 0.692 176 A CB -1.038 17.946 19.000 -0.028 0.000 0.799 176 A HN 0.884 nan 8.150 nan 0.000 0.458 177 c N -1.749 116.806 118.600 -0.074 0.000 2.507 177 c HA 0.241 4.737 4.570 -0.123 0.000 0.280 177 c C 2.292 176.295 174.090 -0.146 0.000 1.345 177 c CA 0.871 57.141 56.329 -0.098 0.000 1.736 177 c CB -1.090 41.361 42.510 -0.098 0.000 2.060 177 c HN 0.534 nan 8.230 nan 0.000 0.498 178 L N 1.092 122.210 121.223 -0.175 0.000 2.022 178 L HA 0.153 4.420 4.340 -0.123 0.000 0.204 178 L C 2.422 179.176 176.870 -0.193 0.000 1.076 178 L CA 1.867 56.547 54.840 -0.266 0.000 0.749 178 L CB -0.874 40.995 42.059 -0.318 0.000 0.903 178 L HN 0.351 nan 8.230 nan 0.000 0.439 179 L N -0.220 120.934 121.223 -0.116 0.000 2.011 179 L HA -0.281 3.985 4.340 -0.123 0.000 0.225 179 L C -0.082 176.758 176.870 -0.049 0.000 1.084 179 L CA 2.056 56.860 54.840 -0.060 0.000 0.791 179 L CB -2.541 39.500 42.059 -0.030 0.000 0.898 179 L HN 0.250 nan 8.230 nan 0.000 0.440 180 P HA -0.208 nan 4.420 nan 0.000 0.216 180 P C 1.344 178.620 177.300 -0.040 0.000 1.157 180 P CA 1.525 64.604 63.100 -0.035 0.000 0.880 180 P CB -0.073 31.602 31.700 -0.040 0.000 0.791 181 K N -0.775 119.577 120.400 -0.080 0.000 2.147 181 K HA -0.052 4.194 4.320 -0.123 0.000 0.205 181 K C 2.042 178.607 176.600 -0.057 0.000 1.049 181 K CA 1.116 57.348 56.287 -0.092 0.000 0.936 181 K CB -0.679 31.721 32.500 -0.167 0.000 0.722 181 K HN 0.260 nan 8.250 nan 0.000 0.446 182 L N 0.857 122.047 121.223 -0.055 0.000 2.341 182 L HA -0.089 4.177 4.340 -0.123 0.000 0.214 182 L C 1.736 178.650 176.870 0.074 0.000 1.115 182 L CA 0.525 55.383 54.840 0.029 0.000 0.820 182 L CB -0.172 41.903 42.059 0.027 0.000 0.944 182 L HN 0.093 nan 8.230 nan 0.000 0.452 183 D N -0.280 120.147 120.400 0.044 0.000 2.091 183 D HA -0.174 4.392 4.640 -0.123 0.000 0.199 183 D C 2.094 178.439 176.300 0.075 0.000 0.980 183 D CA 1.059 55.095 54.000 0.060 0.000 0.831 183 D CB 0.040 40.864 40.800 0.039 0.000 0.987 183 D HN 0.060 nan 8.370 nan 0.000 0.460 184 E N 0.432 120.666 120.200 0.056 0.000 2.114 184 E HA -0.160 4.116 4.350 -0.123 0.000 0.199 184 E C 2.446 179.111 176.600 0.108 0.000 1.008 184 E CA 0.658 57.096 56.400 0.064 0.000 0.810 184 E CB -0.579 29.138 29.700 0.029 0.000 0.739 184 E HN 0.334 nan 8.360 nan 0.000 0.456 185 L N -0.555 120.740 121.223 0.121 0.000 2.109 185 L HA 0.003 4.269 4.340 -0.123 0.000 0.207 185 L C 3.002 180.029 176.870 0.262 0.000 1.086 185 L CA 1.611 56.578 54.840 0.211 0.000 0.760 185 L CB -0.417 41.770 42.059 0.213 0.000 0.910 185 L HN 0.181 nan 8.230 nan 0.000 0.437 186 R N 0.122 120.739 120.500 0.195 0.000 2.081 186 R HA -0.178 4.088 4.340 -0.123 0.000 0.235 186 R C 1.784 178.178 176.300 0.157 0.000 1.131 186 R CA 1.865 58.068 56.100 0.172 0.000 0.960 186 R CB -0.098 30.284 30.300 0.137 0.000 0.856 186 R HN 0.350 nan 8.270 nan 0.000 0.436 187 D N 0.223 120.711 120.400 0.146 0.000 2.077 187 D HA -0.188 4.378 4.640 -0.123 0.000 0.196 187 D C 1.663 178.055 176.300 0.155 0.000 0.986 187 D CA 1.179 55.257 54.000 0.131 0.000 0.829 187 D CB -0.389 40.478 40.800 0.112 0.000 0.983 187 D HN 0.365 nan 8.370 nan 0.000 0.453 188 E N 0.264 120.591 120.200 0.211 0.000 2.171 188 E HA -0.144 4.133 4.350 -0.123 0.000 0.197 188 E C 2.010 178.833 176.600 0.372 0.000 0.997 188 E CA 1.158 57.737 56.400 0.298 0.000 0.810 188 E CB -0.166 29.746 29.700 0.354 0.000 0.738 188 E HN 0.279 nan 8.360 nan 0.000 0.467 189 G N -0.067 108.928 108.800 0.325 0.000 2.430 189 G HA2 -0.196 3.690 3.960 -0.123 0.000 0.216 189 G HA3 -0.196 3.690 3.960 -0.123 0.000 0.216 189 G C 1.743 176.625 174.900 -0.030 0.000 1.146 189 G CA 0.352 45.512 45.100 0.100 0.000 0.793 189 G HN 0.043 nan 8.290 nan 0.000 0.537 190 K N 0.618 121.019 120.400 0.002 0.000 2.062 190 K HA 0.262 4.508 4.320 -0.123 0.000 0.205 190 K C 3.101 179.660 176.600 -0.067 0.000 1.051 190 K CA 1.051 57.305 56.287 -0.055 0.000 0.941 190 K CB -0.746 31.786 32.500 0.053 0.000 0.719 190 K HN 0.428 nan 8.250 nan 0.000 0.440 191 A N 0.732 123.550 122.820 -0.004 0.000 1.851 191 A HA -0.231 4.015 4.320 -0.123 0.000 0.216 191 A C 2.344 179.873 177.584 -0.092 0.000 1.195 191 A CA 2.504 54.529 52.037 -0.020 0.000 0.622 191 A CB -1.294 17.710 19.000 0.007 0.000 0.831 191 A HN 0.455 nan 8.150 nan 0.000 0.444 192 S N -0.726 114.917 115.700 -0.096 0.000 2.365 192 S HA -0.199 4.197 4.470 -0.123 0.000 0.225 192 S C 2.342 176.648 174.600 -0.489 0.000 1.039 192 S CA 2.204 60.269 58.200 -0.224 0.000 1.033 192 S CB -0.583 62.494 63.200 -0.206 0.000 0.887 192 S HN 0.679 nan 8.310 nan 0.000 0.447 193 S N 0.683 116.002 115.700 -0.635 0.000 2.359 193 S HA -0.061 4.335 4.470 -0.123 0.000 0.224 193 S C 2.111 176.543 174.600 -0.280 0.000 1.035 193 S CA 1.593 59.434 58.200 -0.599 0.000 1.018 193 S CB -0.925 61.948 63.200 -0.545 0.000 0.876 193 S HN 0.743 nan 8.310 nan 0.000 0.448 194 A N 1.523 124.233 122.820 -0.182 0.000 1.883 194 A HA -0.127 4.119 4.320 -0.123 0.000 0.217 194 A C 2.136 179.639 177.584 -0.134 0.000 1.186 194 A CA 1.788 53.763 52.037 -0.103 0.000 0.624 194 A CB -0.686 18.296 19.000 -0.031 0.000 0.822 194 A HN 0.652 nan 8.150 nan 0.000 0.444 195 K N -1.071 119.238 120.400 -0.151 0.000 2.032 195 K HA -0.242 4.004 4.320 -0.123 0.000 0.209 195 K C 2.366 178.820 176.600 -0.242 0.000 1.048 195 K CA 1.772 57.953 56.287 -0.177 0.000 0.927 195 K CB -0.171 32.238 32.500 -0.153 0.000 0.712 195 K HN 0.493 nan 8.250 nan 0.000 0.441 196 Q N 1.218 120.867 119.800 -0.252 0.000 2.167 196 Q HA -0.148 4.118 4.340 -0.123 0.000 0.202 196 Q C 1.945 177.814 176.000 -0.219 0.000 0.970 196 Q CA 1.424 57.071 55.803 -0.260 0.000 0.855 196 Q CB -0.068 28.535 28.738 -0.225 0.000 0.911 196 Q HN 0.048 nan 8.270 nan 0.000 0.438 197 R N -0.342 120.042 120.500 -0.194 0.000 2.120 197 R HA -0.100 4.166 4.340 -0.123 0.000 0.234 197 R C 1.877 178.032 176.300 -0.242 0.000 1.123 197 R CA 1.172 57.137 56.100 -0.225 0.000 0.975 197 R CB -0.745 29.453 30.300 -0.169 0.000 0.866 197 R HN 0.420 nan 8.270 nan 0.000 0.446 198 L N 0.672 121.764 121.223 -0.219 0.000 2.056 198 L HA -0.068 4.198 4.340 -0.123 0.000 0.207 198 L C 1.572 178.288 176.870 -0.256 0.000 1.078 198 L CA 1.874 56.582 54.840 -0.219 0.000 0.749 198 L CB -0.401 41.518 42.059 -0.234 0.000 0.901 198 L HN 0.088 nan 8.230 nan 0.000 0.433 199 K N -1.137 119.072 120.400 -0.319 0.000 2.057 199 K HA -0.163 4.083 4.320 -0.123 0.000 0.207 199 K C 2.098 178.580 176.600 -0.197 0.000 1.049 199 K CA 1.725 57.837 56.287 -0.291 0.000 0.931 199 K CB -0.527 31.717 32.500 -0.427 0.000 0.714 199 K HN 0.444 nan 8.250 nan 0.000 0.440 200 c N 0.492 118.971 118.600 -0.201 0.000 2.440 200 c HA -0.018 4.478 4.570 -0.123 0.000 0.278 200 c C 2.891 176.898 174.090 -0.138 0.000 1.295 200 c CA 0.630 56.867 56.329 -0.154 0.000 1.738 200 c CB -0.845 41.570 42.510 -0.158 0.000 1.987 200 c HN 0.524 nan 8.230 nan 0.000 0.492 201 A N 0.699 123.423 122.820 -0.161 0.000 1.898 201 A HA -0.131 4.115 4.320 -0.123 0.000 0.216 201 A C 2.253 179.885 177.584 0.080 0.000 1.181 201 A CA 2.212 54.207 52.037 -0.071 0.000 0.620 201 A CB -0.734 18.232 19.000 -0.058 0.000 0.819 201 A HN 0.546 nan 8.150 nan 0.000 0.442 202 S N 0.068 115.811 115.700 0.071 0.000 2.351 202 S HA -0.140 4.256 4.470 -0.123 0.000 0.220 202 S C 1.877 176.596 174.600 0.198 0.000 1.035 202 S CA 1.597 59.907 58.200 0.184 0.000 1.031 202 S CB -0.562 62.682 63.200 0.073 0.000 0.928 202 S HN 0.498 nan 8.310 nan 0.000 0.433 203 L N 1.154 122.427 121.223 0.083 0.000 1.989 203 L HA -0.211 4.055 4.340 -0.123 0.000 0.211 203 L C 2.811 179.701 176.870 0.034 0.000 1.071 203 L CA 1.484 56.343 54.840 0.032 0.000 0.749 203 L CB -0.518 41.474 42.059 -0.112 0.000 0.890 203 L HN 0.360 nan 8.230 nan 0.000 0.431 204 Q N -0.869 118.936 119.800 0.009 0.000 2.172 204 Q HA -0.138 4.128 4.340 -0.123 0.000 0.200 204 Q C 2.336 178.301 176.000 -0.059 0.000 0.964 204 Q CA 1.291 57.090 55.803 -0.007 0.000 0.855 204 Q CB 0.177 28.912 28.738 -0.006 0.000 0.918 204 Q HN 0.265 nan 8.270 nan 0.000 0.444 205 K N -0.950 119.387 120.400 -0.106 0.000 2.276 205 K HA 0.109 4.355 4.320 -0.123 0.000 0.198 205 K C 1.279 177.539 176.600 -0.567 0.000 1.052 205 K CA 0.482 56.552 56.287 -0.362 0.000 0.984 205 K CB 0.165 32.345 32.500 -0.535 0.000 0.836 205 K HN 0.230 nan 8.250 nan 0.000 0.490 206 F N 0.126 120.081 119.950 0.009 0.000 2.720 206 F HA 0.467 4.913 4.527 -0.133 0.000 0.301 206 F C 1.178 177.000 175.800 0.037 0.000 1.103 206 F CA 0.326 58.340 58.000 0.023 0.000 1.291 206 F CB 0.949 39.964 39.000 0.024 0.000 1.086 206 F HN 0.313 nan 8.300 nan 0.000 0.592 207 G N 1.268 110.171 108.800 0.171 0.000 2.629 207 G HA2 -0.169 3.717 3.960 -0.123 0.000 0.686 207 G HA3 -0.169 3.717 3.960 -0.123 0.000 0.686 207 G C 0.411 175.408 174.900 0.162 0.000 1.232 207 G CA -0.253 44.926 45.100 0.131 0.000 0.803 207 G HN 0.370 nan 8.290 nan 0.000 0.638 208 E N 0.362 120.640 120.200 0.130 0.000 2.204 208 E HA -0.134 4.142 4.350 -0.123 0.000 0.195 208 E C 2.179 178.905 176.600 0.210 0.000 0.990 208 E CA 1.279 57.781 56.400 0.170 0.000 0.821 208 E CB 0.028 29.794 29.700 0.111 0.000 0.750 208 E HN 0.617 nan 8.360 nan 0.000 0.477 209 R N 0.617 121.213 120.500 0.161 0.000 2.096 209 R HA -0.091 4.175 4.340 -0.123 0.000 0.235 209 R C 2.225 178.619 176.300 0.157 0.000 1.127 209 R CA 1.458 57.647 56.100 0.148 0.000 0.968 209 R CB -0.336 30.036 30.300 0.120 0.000 0.861 209 R HN 0.332 nan 8.270 nan 0.000 0.440 210 A N -0.196 122.728 122.820 0.173 0.000 1.929 210 A HA -0.124 4.122 4.320 -0.123 0.000 0.216 210 A C 1.932 179.616 177.584 0.166 0.000 1.176 210 A CA 0.913 53.036 52.037 0.144 0.000 0.628 210 A CB -0.650 18.435 19.000 0.141 0.000 0.816 210 A HN 0.489 nan 8.150 nan 0.000 0.444 211 F N 0.895 120.905 119.950 0.099 0.000 2.134 211 F HA -0.126 4.316 4.527 -0.142 0.000 0.299 211 F C 2.134 178.053 175.800 0.197 0.000 1.097 211 F CA 2.060 60.128 58.000 0.114 0.000 1.264 211 F CB -0.122 38.910 39.000 0.054 0.000 1.001 211 F HN 0.099 nan 8.300 nan 0.000 0.479 212 K N 0.080 120.616 120.400 0.226 0.000 2.063 212 K HA -0.155 4.091 4.320 -0.123 0.000 0.208 212 K C 2.272 178.895 176.600 0.037 0.000 1.048 212 K CA 1.249 57.619 56.287 0.138 0.000 0.928 212 K CB -0.537 32.064 32.500 0.169 0.000 0.713 212 K HN 0.360 nan 8.250 nan 0.000 0.442 213 A N 0.495 123.349 122.820 0.057 0.000 1.930 213 A HA -0.176 4.070 4.320 -0.123 0.000 0.217 213 A C 1.890 179.443 177.584 -0.051 0.000 1.175 213 A CA 1.062 53.114 52.037 0.024 0.000 0.627 213 A CB -0.762 18.266 19.000 0.047 0.000 0.815 213 A HN 0.594 nan 8.150 nan 0.000 0.443 214 W N 0.714 121.878 121.300 -0.228 0.000 2.355 214 W HA -0.110 4.502 4.660 -0.080 0.000 0.309 214 W C 2.385 178.701 176.519 -0.339 0.000 1.206 214 W CA 2.227 59.391 57.345 -0.302 0.000 1.284 214 W CB -0.161 29.056 29.460 -0.406 0.000 1.145 214 W HN 0.325 nan 8.180 nan 0.000 0.502 215 A N -0.226 122.396 122.820 -0.329 0.000 1.898 215 A HA -0.145 4.101 4.320 -0.123 0.000 0.216 215 A C 2.009 179.395 177.584 -0.331 0.000 1.181 215 A CA 2.100 53.889 52.037 -0.413 0.000 0.620 215 A CB -1.222 17.679 19.000 -0.166 0.000 0.819 215 A HN 0.183 nan 8.150 nan 0.000 0.442 216 V N 0.020 119.825 119.914 -0.181 0.000 2.255 216 V HA -0.314 3.732 4.120 -0.123 0.000 0.247 216 V C 3.088 179.097 176.094 -0.141 0.000 1.051 216 V CA 2.172 64.425 62.300 -0.078 0.000 1.018 216 V CB -1.320 30.524 31.823 0.036 0.000 0.641 216 V HN 0.627 nan 8.190 nan 0.000 0.445 217 A N 0.041 122.715 122.820 -0.244 0.000 1.883 217 A HA -0.288 3.958 4.320 -0.123 0.000 0.217 217 A C 2.305 179.649 177.584 -0.400 0.000 1.186 217 A CA 2.374 54.237 52.037 -0.291 0.000 0.624 217 A CB -0.574 18.228 19.000 -0.329 0.000 0.822 217 A HN 0.464 nan 8.150 nan 0.000 0.444 218 R N -0.065 120.042 120.500 -0.655 0.000 2.075 218 R HA 0.029 4.295 4.340 -0.123 0.000 0.232 218 R C 1.921 177.928 176.300 -0.489 0.000 1.126 218 R CA 1.545 57.237 56.100 -0.680 0.000 0.963 218 R CB -0.681 28.932 30.300 -1.145 0.000 0.858 218 R HN 0.534 nan 8.270 nan 0.000 0.435 219 L N -0.425 120.552 121.223 -0.410 0.000 2.109 219 L HA -0.070 4.196 4.340 -0.123 0.000 0.207 219 L C 2.204 178.937 176.870 -0.227 0.000 1.086 219 L CA 1.345 55.966 54.840 -0.365 0.000 0.760 219 L CB -0.413 41.557 42.059 -0.148 0.000 0.910 219 L HN 0.195 nan 8.230 nan 0.000 0.437 220 S N -0.448 115.204 115.700 -0.080 0.000 2.368 220 S HA -0.228 4.168 4.470 -0.123 0.000 0.225 220 S C 1.925 176.460 174.600 -0.108 0.000 1.030 220 S CA 1.208 59.428 58.200 0.032 0.000 0.999 220 S CB -0.202 63.047 63.200 0.082 0.000 0.844 220 S HN 0.437 nan 8.310 nan 0.000 0.459 221 Q N 0.380 120.062 119.800 -0.196 0.000 2.124 221 Q HA -0.064 4.202 4.340 -0.123 0.000 0.202 221 Q C 2.396 178.272 176.000 -0.206 0.000 0.977 221 Q CA 1.110 56.792 55.803 -0.202 0.000 0.850 221 Q CB -0.112 28.492 28.738 -0.224 0.000 0.901 221 Q HN 0.388 nan 8.270 nan 0.000 0.429 222 R N -0.607 119.692 120.500 -0.335 0.000 2.161 222 R HA -0.027 4.239 4.340 -0.123 0.000 0.213 222 R C -0.176 176.011 176.300 -0.189 0.000 1.055 222 R CA 0.557 56.395 56.100 -0.437 0.000 0.996 222 R CB 0.476 30.271 30.300 -0.842 0.000 0.901 222 R HN 0.059 nan 8.270 nan 0.000 0.456 223 F N 0.016 119.950 119.950 -0.027 0.000 2.542 223 F HA 0.396 4.851 4.527 -0.119 0.000 0.323 223 F C -2.025 173.786 175.800 0.018 0.000 1.411 223 F CA -3.348 54.655 58.000 0.004 0.000 1.124 223 F CB 1.350 40.370 39.000 0.032 0.000 1.331 223 F HN -0.115 nan 8.300 nan 0.000 0.560 224 P HA -0.171 nan 4.420 nan 0.000 0.218 224 P C 1.298 178.630 177.300 0.053 0.000 1.146 224 P CA 1.665 64.775 63.100 0.015 0.000 0.813 224 P CB 0.331 32.002 31.700 -0.048 0.000 0.778 225 K N -0.813 119.641 120.400 0.090 0.000 2.243 225 K HA 0.180 4.426 4.320 -0.123 0.000 0.201 225 K C 1.208 177.880 176.600 0.119 0.000 1.051 225 K CA 0.125 56.458 56.287 0.076 0.000 0.970 225 K CB -0.315 32.208 32.500 0.038 0.000 0.755 225 K HN 0.068 nan 8.250 nan 0.000 0.465 226 A N 1.977 124.889 122.820 0.154 0.000 2.475 226 A HA -0.033 4.213 4.320 -0.123 0.000 0.239 226 A C 0.000 177.724 177.584 0.232 0.000 1.087 226 A CA 0.236 52.362 52.037 0.148 0.000 0.779 226 A CB 0.207 19.304 19.000 0.162 0.000 1.036 226 A HN 0.073 nan 8.150 nan 0.000 0.506 227 E N 0.021 120.300 120.200 0.131 0.000 2.231 227 E HA 0.230 4.506 4.350 -0.123 0.000 0.277 227 E C 0.504 177.037 176.600 -0.111 0.000 0.999 227 E CA -0.545 55.912 56.400 0.096 0.000 0.827 227 E CB 1.029 30.767 29.700 0.064 0.000 1.101 227 E HN 0.594 nan 8.360 nan 0.000 0.393 228 F N 3.008 122.619 119.950 -0.565 0.000 2.087 228 F HA -0.311 4.141 4.527 -0.124 0.000 0.299 228 F C 1.879 177.482 175.800 -0.329 0.000 1.100 228 F CA 2.371 59.864 58.000 -0.846 0.000 1.226 228 F CB -0.193 38.345 39.000 -0.770 0.000 0.983 228 F HN 0.579 nan 8.300 nan 0.000 0.479 229 A N -0.887 121.765 122.820 -0.280 0.000 2.067 229 A HA -0.157 4.089 4.320 -0.123 0.000 0.219 229 A C 2.026 179.474 177.584 -0.226 0.000 1.158 229 A CA 1.644 53.514 52.037 -0.278 0.000 0.661 229 A CB -0.745 18.212 19.000 -0.071 0.000 0.801 229 A HN 0.527 nan 8.150 nan 0.000 0.452 230 E N -0.174 119.935 120.200 -0.151 0.000 2.021 230 E HA -0.071 4.205 4.350 -0.123 0.000 0.189 230 E C 1.828 178.382 176.600 -0.077 0.000 0.980 230 E CA 1.388 57.754 56.400 -0.056 0.000 0.803 230 E CB -0.398 29.309 29.700 0.013 0.000 0.766 230 E HN 0.165 nan 8.360 nan 0.000 0.449 231 V N 0.808 120.660 119.914 -0.104 0.000 2.278 231 V HA -0.325 3.721 4.120 -0.123 0.000 0.251 231 V C 2.335 178.333 176.094 -0.159 0.000 1.062 231 V CA 2.183 64.450 62.300 -0.056 0.000 1.038 231 V CB -0.805 30.998 31.823 -0.033 0.000 0.646 231 V HN 0.276 nan 8.190 nan 0.000 0.447 232 S N -0.814 114.655 115.700 -0.384 0.000 2.400 232 S HA -0.222 4.174 4.470 -0.123 0.000 0.232 232 S C 2.015 176.498 174.600 -0.194 0.000 1.025 232 S CA 1.438 59.415 58.200 -0.372 0.000 0.993 232 S CB -0.282 62.544 63.200 -0.625 0.000 0.808 232 S HN 0.518 nan 8.310 nan 0.000 0.478 233 K N 1.516 121.813 120.400 -0.170 0.000 2.076 233 K HA 0.090 4.336 4.320 -0.123 0.000 0.204 233 K C 1.967 178.497 176.600 -0.118 0.000 1.051 233 K CA 0.822 57.023 56.287 -0.143 0.000 0.949 233 K CB -0.396 32.010 32.500 -0.157 0.000 0.726 233 K HN 0.355 nan 8.250 nan 0.000 0.443 234 L N 0.816 122.004 121.223 -0.059 0.000 2.046 234 L HA -0.164 4.102 4.340 -0.123 0.000 0.208 234 L C 2.507 179.408 176.870 0.051 0.000 1.077 234 L CA 0.823 55.674 54.840 0.018 0.000 0.747 234 L CB -0.497 41.637 42.059 0.126 0.000 0.896 234 L HN -0.091 nan 8.230 nan 0.000 0.432 235 V N -0.446 119.488 119.914 0.034 0.000 2.407 235 V HA -0.268 3.778 4.120 -0.123 0.000 0.248 235 V C 2.524 178.684 176.094 0.109 0.000 1.055 235 V CA 2.293 64.639 62.300 0.077 0.000 1.049 235 V CB -0.774 31.065 31.823 0.027 0.000 0.662 235 V HN 0.501 nan 8.190 nan 0.000 0.455 236 T N -0.666 113.913 114.554 0.041 0.000 2.857 236 T HA -0.145 4.131 4.350 -0.123 0.000 0.266 236 T C 1.616 176.346 174.700 0.050 0.000 1.048 236 T CA 1.455 63.581 62.100 0.043 0.000 1.139 236 T CB -0.267 68.597 68.868 -0.008 0.000 0.874 236 T HN 0.484 nan 8.240 nan 0.000 0.455 237 D N 0.926 121.340 120.400 0.024 0.000 2.123 237 D HA 0.022 4.588 4.640 -0.123 0.000 0.200 237 D C 2.076 178.426 176.300 0.083 0.000 0.976 237 D CA 0.465 54.478 54.000 0.022 0.000 0.831 237 D CB -0.392 40.389 40.800 -0.031 0.000 0.974 237 D HN 0.144 nan 8.370 nan 0.000 0.469 238 L N 1.218 122.531 121.223 0.150 0.000 2.042 238 L HA -0.160 4.106 4.340 -0.123 0.000 0.210 238 L C 2.229 179.283 176.870 0.307 0.000 1.076 238 L CA 1.686 56.682 54.840 0.260 0.000 0.749 238 L CB -0.943 41.325 42.059 0.349 0.000 0.893 238 L HN -0.037 nan 8.230 nan 0.000 0.432 239 T N -1.249 113.490 114.554 0.308 0.000 2.684 239 T HA -0.253 4.023 4.350 -0.123 0.000 0.267 239 T C 2.085 176.785 174.700 0.001 0.000 1.036 239 T CA 1.725 63.937 62.100 0.186 0.000 1.148 239 T CB -0.241 68.767 68.868 0.234 0.000 0.863 239 T HN 0.240 nan 8.240 nan 0.000 0.436 240 K N 0.587 121.007 120.400 0.034 0.000 2.057 240 K HA -0.054 4.192 4.320 -0.123 0.000 0.206 240 K C 2.414 179.005 176.600 -0.016 0.000 1.050 240 K CA 0.983 57.271 56.287 0.002 0.000 0.935 240 K CB -0.996 31.512 32.500 0.013 0.000 0.715 240 K HN 0.341 nan 8.250 nan 0.000 0.439 241 V N 0.872 120.776 119.914 -0.016 0.000 2.220 241 V HA -0.279 3.767 4.120 -0.123 0.000 0.246 241 V C 2.537 178.554 176.094 -0.128 0.000 1.049 241 V CA 2.327 64.587 62.300 -0.067 0.000 1.003 241 V CB -0.759 31.007 31.823 -0.094 0.000 0.634 241 V HN 0.617 nan 8.190 nan 0.000 0.444 242 H N -0.093 118.933 119.070 -0.073 0.000 2.421 242 H HA -0.116 4.370 4.556 -0.116 0.000 0.298 242 H C 2.458 177.664 175.328 -0.203 0.000 1.087 242 H CA 1.916 57.843 56.048 -0.202 0.000 1.330 242 H CB -0.467 29.018 29.762 -0.461 0.000 1.388 242 H HN 0.439 nan 8.280 nan 0.000 0.526 243 T N 0.823 115.313 114.554 -0.106 0.000 2.746 243 T HA -0.116 4.160 4.350 -0.123 0.000 0.267 243 T C 1.877 176.586 174.700 0.014 0.000 1.039 243 T CA 1.309 63.362 62.100 -0.079 0.000 1.142 243 T CB 0.025 68.847 68.868 -0.078 0.000 0.866 243 T HN 0.541 nan 8.240 nan 0.000 0.444 244 E N 0.073 120.285 120.200 0.021 0.000 2.046 244 E HA -0.073 4.203 4.350 -0.123 0.000 0.190 244 E C 2.553 179.210 176.600 0.095 0.000 0.982 244 E CA 0.885 57.324 56.400 0.066 0.000 0.800 244 E CB -0.325 29.393 29.700 0.030 0.000 0.756 244 E HN 0.384 nan 8.360 nan 0.000 0.449 245 c N 0.726 119.372 118.600 0.076 0.000 2.413 245 c HA -0.175 4.321 4.570 -0.123 0.000 0.276 245 c C 2.974 177.140 174.090 0.126 0.000 1.236 245 c CA 0.572 56.968 56.329 0.113 0.000 1.735 245 c CB -0.776 41.855 42.510 0.203 0.000 2.031 245 c HN 0.607 nan 8.230 nan 0.000 0.474 246 c N -1.510 117.169 118.600 0.132 0.000 2.419 246 c HA -0.128 4.368 4.570 -0.123 0.000 0.281 246 c C 2.341 176.538 174.090 0.179 0.000 1.336 246 c CA 1.344 57.771 56.329 0.163 0.000 1.770 246 c CB -1.913 40.660 42.510 0.106 0.000 1.929 246 c HN 0.761 nan 8.230 nan 0.000 0.509 247 H N -0.348 118.767 119.070 0.074 0.000 2.539 247 H HA 0.268 4.749 4.556 -0.126 0.000 0.267 247 H C 1.635 177.046 175.328 0.139 0.000 0.982 247 H CA 0.889 56.994 56.048 0.095 0.000 1.146 247 H CB -0.270 29.552 29.762 0.101 0.000 1.382 247 H HN 0.420 nan 8.280 nan 0.000 0.577 248 G N 0.410 109.265 108.800 0.093 0.000 2.157 248 G HA2 -0.235 3.651 3.960 -0.123 0.000 0.239 248 G HA3 -0.235 3.651 3.960 -0.123 0.000 0.239 248 G C -0.216 174.747 174.900 0.104 0.000 0.982 248 G CA 0.215 45.374 45.100 0.098 0.000 0.650 248 G HN 0.477 nan 8.290 nan 0.000 0.527 249 D N 1.298 121.755 120.400 0.095 0.000 2.713 249 D HA 0.322 4.888 4.640 -0.123 0.000 0.229 249 D C 2.105 178.362 176.300 -0.071 0.000 1.136 249 D CA -0.297 53.678 54.000 -0.042 0.000 1.010 249 D CB 0.033 40.841 40.800 0.014 0.000 1.084 249 D HN 0.379 nan 8.370 nan 0.000 0.495 250 L N -0.221 120.928 121.223 -0.124 0.000 2.131 250 L HA -0.156 4.110 4.340 -0.123 0.000 0.210 250 L C 2.209 179.001 176.870 -0.130 0.000 1.092 250 L CA 0.823 55.593 54.840 -0.117 0.000 0.759 250 L CB -0.252 41.716 42.059 -0.151 0.000 0.903 250 L HN 0.262 nan 8.230 nan 0.000 0.435 251 L N -0.218 120.903 121.223 -0.170 0.000 2.027 251 L HA -0.156 4.110 4.340 -0.123 0.000 0.206 251 L C 2.852 179.689 176.870 -0.055 0.000 1.074 251 L CA 1.052 55.821 54.840 -0.119 0.000 0.745 251 L CB -0.674 41.323 42.059 -0.104 0.000 0.898 251 L HN 0.337 nan 8.230 nan 0.000 0.433 252 E N -0.039 120.137 120.200 -0.040 0.000 2.150 252 E HA -0.247 4.029 4.350 -0.123 0.000 0.193 252 E C 2.346 178.943 176.600 -0.005 0.000 0.985 252 E CA 1.499 57.898 56.400 -0.002 0.000 0.814 252 E CB -1.229 28.477 29.700 0.012 0.000 0.752 252 E HN 0.540 nan 8.360 nan 0.000 0.466 253 c N 1.765 120.355 118.600 -0.016 0.000 2.413 253 c HA 0.047 4.543 4.570 -0.123 0.000 0.276 253 c C 3.063 177.140 174.090 -0.021 0.000 1.236 253 c CA 1.689 58.014 56.329 -0.007 0.000 1.735 253 c CB -1.081 41.435 42.510 0.010 0.000 2.031 253 c HN 0.543 nan 8.230 nan 0.000 0.474 254 A N -0.112 122.681 122.820 -0.045 0.000 1.877 254 A HA -0.178 4.068 4.320 -0.123 0.000 0.216 254 A C 1.913 179.480 177.584 -0.029 0.000 1.186 254 A CA 2.403 54.405 52.037 -0.057 0.000 0.620 254 A CB -1.064 17.894 19.000 -0.069 0.000 0.822 254 A HN 0.719 nan 8.150 nan 0.000 0.443 255 D N -0.118 120.271 120.400 -0.019 0.000 2.078 255 D HA -0.158 4.408 4.640 -0.123 0.000 0.193 255 D C 1.429 177.738 176.300 0.016 0.000 0.990 255 D CA 1.583 55.581 54.000 -0.004 0.000 0.827 255 D CB -0.240 40.558 40.800 -0.004 0.000 0.975 255 D HN 0.354 nan 8.370 nan 0.000 0.451 256 D N -0.372 120.041 120.400 0.021 0.000 2.182 256 D HA -0.170 4.396 4.640 -0.123 0.000 0.201 256 D C 2.048 178.366 176.300 0.030 0.000 0.986 256 D CA 0.561 54.579 54.000 0.030 0.000 0.847 256 D CB -0.199 40.615 40.800 0.024 0.000 0.942 256 D HN 0.274 nan 8.370 nan 0.000 0.467 257 R N 0.578 121.090 120.500 0.020 0.000 2.148 257 R HA -0.038 4.228 4.340 -0.123 0.000 0.223 257 R C 2.068 178.392 176.300 0.040 0.000 1.088 257 R CA 1.025 57.144 56.100 0.031 0.000 0.985 257 R CB 0.043 30.346 30.300 0.005 0.000 0.880 257 R HN 0.057 nan 8.270 nan 0.000 0.451 258 A N 1.342 124.179 122.820 0.029 0.000 1.873 258 A HA -0.164 4.082 4.320 -0.123 0.000 0.215 258 A C 1.589 179.207 177.584 0.056 0.000 1.186 258 A CA 1.690 53.749 52.037 0.036 0.000 0.616 258 A CB -0.478 18.537 19.000 0.025 0.000 0.823 258 A HN 0.333 nan 8.150 nan 0.000 0.442 259 D N -0.210 120.226 120.400 0.060 0.000 2.116 259 D HA -0.176 4.390 4.640 -0.123 0.000 0.193 259 D C 1.824 178.193 176.300 0.113 0.000 0.998 259 D CA 1.522 55.571 54.000 0.081 0.000 0.836 259 D CB -0.546 40.296 40.800 0.071 0.000 0.951 259 D HN 0.329 nan 8.370 nan 0.000 0.449 260 L N 0.906 122.189 121.223 0.100 0.000 2.079 260 L HA -0.110 4.156 4.340 -0.123 0.000 0.210 260 L C 2.113 179.078 176.870 0.159 0.000 1.081 260 L CA 1.798 56.715 54.840 0.130 0.000 0.752 260 L CB -0.770 41.352 42.059 0.105 0.000 0.896 260 L HN -0.014 nan 8.230 nan 0.000 0.433 261 A N -1.047 121.841 122.820 0.114 0.000 1.968 261 A HA -0.190 4.056 4.320 -0.123 0.000 0.217 261 A C 2.424 180.056 177.584 0.080 0.000 1.169 261 A CA 1.624 53.716 52.037 0.092 0.000 0.638 261 A CB -0.481 18.558 19.000 0.065 0.000 0.812 261 A HN 0.476 nan 8.150 nan 0.000 0.446 262 K N -1.421 119.032 120.400 0.087 0.000 1.973 262 K HA -0.199 4.047 4.320 -0.123 0.000 0.212 262 K C 1.955 178.597 176.600 0.070 0.000 1.047 262 K CA 1.800 58.128 56.287 0.068 0.000 0.937 262 K CB -0.487 32.059 32.500 0.077 0.000 0.721 262 K HN 0.474 nan 8.250 nan 0.000 0.440 263 Y N 1.669 121.977 120.300 0.013 0.000 2.069 263 Y HA -0.287 4.188 4.550 -0.124 0.000 0.278 263 Y C 1.919 177.814 175.900 -0.008 0.000 1.175 263 Y CA 2.085 60.188 58.100 0.006 0.000 1.134 263 Y CB -0.291 38.177 38.460 0.012 0.000 0.965 263 Y HN 0.105 nan 8.280 nan 0.000 0.498 264 I N -1.058 119.583 120.570 0.119 0.000 2.264 264 I HA -0.390 3.706 4.170 -0.123 0.000 0.248 264 I C 2.419 178.466 176.117 -0.117 0.000 1.111 264 I CA 1.287 62.588 61.300 0.001 0.000 1.382 264 I CB -0.572 37.486 38.000 0.097 0.000 1.060 264 I HN 0.391 nan 8.210 nan 0.000 0.418 265 c N 0.523 119.078 118.600 -0.075 0.000 2.467 265 c HA -0.066 4.430 4.570 -0.123 0.000 0.279 265 c C 2.584 176.605 174.090 -0.116 0.000 1.347 265 c CA 0.462 56.744 56.329 -0.078 0.000 1.748 265 c CB -0.901 41.589 42.510 -0.034 0.000 1.977 265 c HN 0.492 nan 8.230 nan 0.000 0.501 266 E N 1.316 121.422 120.200 -0.157 0.000 2.028 266 E HA -0.152 4.124 4.350 -0.123 0.000 0.191 266 E C 1.024 177.496 176.600 -0.213 0.000 0.988 266 E CA 1.166 57.464 56.400 -0.169 0.000 0.799 266 E CB -0.261 29.326 29.700 -0.188 0.000 0.755 266 E HN 0.612 nan 8.360 nan 0.000 0.447 267 N N 1.015 119.512 118.700 -0.338 0.000 2.362 267 N HA -0.049 4.617 4.740 -0.123 0.000 0.204 267 N C 1.097 176.473 175.510 -0.224 0.000 1.166 267 N CA 0.054 52.916 53.050 -0.313 0.000 0.831 267 N CB 0.082 38.276 38.487 -0.488 0.000 1.008 267 N HN 0.198 nan 8.380 nan 0.000 0.472 268 Q N 0.972 120.661 119.800 -0.185 0.000 2.103 268 Q HA -0.292 3.974 4.340 -0.123 0.000 0.213 268 Q C 0.637 176.552 176.000 -0.142 0.000 1.008 268 Q CA 1.906 57.616 55.803 -0.155 0.000 0.879 268 Q CB -0.014 28.659 28.738 -0.109 0.000 0.946 268 Q HN 0.369 nan 8.270 nan 0.000 0.413 269 D N -0.264 120.069 120.400 -0.111 0.000 2.158 269 D HA -0.132 4.434 4.640 -0.123 0.000 0.197 269 D C 1.784 178.033 176.300 -0.085 0.000 0.995 269 D CA 1.764 55.713 54.000 -0.085 0.000 0.846 269 D CB -0.155 40.606 40.800 -0.065 0.000 0.941 269 D HN 0.416 nan 8.370 nan 0.000 0.456 270 S N -0.957 114.685 115.700 -0.097 0.000 2.634 270 S HA 0.184 4.580 4.470 -0.123 0.000 0.221 270 S C 1.644 176.183 174.600 -0.102 0.000 0.952 270 S CA -0.258 57.897 58.200 -0.075 0.000 0.930 270 S CB 0.163 63.329 63.200 -0.056 0.000 0.780 270 S HN 0.191 nan 8.310 nan 0.000 0.498 271 I N -0.117 120.343 120.570 -0.183 0.000 3.534 271 I HA 0.297 4.393 4.170 -0.123 0.000 0.251 271 I C 0.602 176.493 176.117 -0.376 0.000 1.136 271 I CA 0.127 61.225 61.300 -0.336 0.000 1.475 271 I CB 0.671 38.366 38.000 -0.509 0.000 1.526 271 I HN 0.318 nan 8.210 nan 0.000 0.454 272 S N -0.300 115.206 115.700 -0.323 0.000 2.543 272 S HA 0.193 4.589 4.470 -0.123 0.000 0.273 272 S C 0.079 174.626 174.600 -0.089 0.000 1.152 272 S CA -0.489 57.613 58.200 -0.163 0.000 0.910 272 S CB 1.341 64.460 63.200 -0.135 0.000 1.105 272 S HN 0.233 nan 8.310 nan 0.000 0.465 273 S N 3.700 119.379 115.700 -0.035 0.000 2.840 273 S HA 0.297 4.693 4.470 -0.123 0.000 0.235 273 S C 0.606 175.202 174.600 -0.007 0.000 0.968 273 S CA -0.267 57.917 58.200 -0.026 0.000 1.026 273 S CB -0.228 62.962 63.200 -0.017 0.000 0.788 273 S HN 0.587 nan 8.310 nan 0.000 0.487 274 K N 0.311 120.714 120.400 0.005 0.000 2.450 274 K HA 0.358 4.605 4.320 -0.123 0.000 0.206 274 K C 1.145 177.759 176.600 0.024 0.000 1.148 274 K CA -0.028 56.275 56.287 0.025 0.000 1.014 274 K CB 0.013 32.546 32.500 0.056 0.000 0.966 274 K HN 0.379 nan 8.250 nan 0.000 0.566 275 L N 2.003 123.229 121.223 0.005 0.000 2.376 275 L HA -0.169 4.097 4.340 -0.123 0.000 0.219 275 L C 2.348 179.216 176.870 -0.003 0.000 1.133 275 L CA 0.778 55.619 54.840 0.002 0.000 0.816 275 L CB -0.678 41.360 42.059 -0.036 0.000 0.933 275 L HN 0.081 nan 8.230 nan 0.000 0.449 276 K N -0.261 120.134 120.400 -0.009 0.000 2.023 276 K HA -0.337 3.909 4.320 -0.123 0.000 0.227 276 K C 2.079 178.680 176.600 0.002 0.000 1.054 276 K CA 1.803 58.085 56.287 -0.007 0.000 0.977 276 K CB -1.888 30.609 32.500 -0.006 0.000 0.733 276 K HN 0.541 nan 8.250 nan 0.000 0.451 277 E N 0.137 120.342 120.200 0.009 0.000 2.267 277 E HA -0.135 4.141 4.350 -0.123 0.000 0.197 277 E C 2.222 178.835 176.600 0.021 0.000 0.998 277 E CA 1.752 58.162 56.400 0.016 0.000 0.830 277 E CB -1.263 28.450 29.700 0.021 0.000 0.751 277 E HN 0.717 nan 8.360 nan 0.000 0.491 278 c N -0.980 117.631 118.600 0.019 0.000 2.505 278 c HA 0.005 4.501 4.570 -0.123 0.000 0.279 278 c C 2.835 176.936 174.090 0.017 0.000 1.316 278 c CA 0.580 56.921 56.329 0.020 0.000 1.720 278 c CB -0.737 41.785 42.510 0.020 0.000 2.050 278 c HN 0.817 nan 8.230 nan 0.000 0.493 279 c N 0.884 119.489 118.600 0.008 0.000 2.432 279 c HA 0.050 4.546 4.570 -0.123 0.000 0.282 279 c C 2.125 176.219 174.090 0.007 0.000 1.388 279 c CA 1.385 57.717 56.329 0.003 0.000 1.777 279 c CB -1.742 40.761 42.510 -0.012 0.000 1.882 279 c HN 0.772 nan 8.230 nan 0.000 0.520 280 E N 1.097 121.303 120.200 0.011 0.000 2.354 280 E HA 0.347 4.623 4.350 -0.123 0.000 0.252 280 E C 0.128 176.741 176.600 0.022 0.000 1.330 280 E CA -0.032 56.376 56.400 0.013 0.000 1.658 280 E CB -0.286 29.421 29.700 0.011 0.000 1.460 280 E HN 0.703 nan 8.360 nan 0.000 0.435 281 K N -0.225 120.191 120.400 0.027 0.000 2.439 281 K HA 0.592 4.838 4.320 -0.123 0.000 0.260 281 K C -2.701 173.924 176.600 0.041 0.000 1.032 281 K CA -2.132 54.178 56.287 0.038 0.000 0.882 281 K CB 2.024 34.552 32.500 0.047 0.000 1.420 281 K HN 0.021 nan 8.250 nan 0.000 0.455 282 P HA 0.019 nan 4.420 nan 0.000 0.273 282 P C 0.655 177.989 177.300 0.056 0.000 1.250 282 P CA -0.428 62.706 63.100 0.057 0.000 0.793 282 P CB 0.435 32.178 31.700 0.072 0.000 1.011 283 L N 1.244 122.500 121.223 0.054 0.000 1.963 283 L HA -0.222 4.044 4.340 -0.123 0.000 0.220 283 L C 1.977 178.878 176.870 0.050 0.000 1.076 283 L CA 2.014 56.883 54.840 0.047 0.000 0.772 283 L CB -1.292 40.794 42.059 0.045 0.000 0.892 283 L HN 0.310 nan 8.230 nan 0.000 0.435 284 L N -1.010 120.264 121.223 0.085 0.000 2.046 284 L HA -0.203 4.063 4.340 -0.123 0.000 0.208 284 L C 2.475 179.348 176.870 0.006 0.000 1.077 284 L CA 1.500 56.405 54.840 0.108 0.000 0.747 284 L CB -0.719 41.493 42.059 0.255 0.000 0.896 284 L HN 0.320 nan 8.230 nan 0.000 0.432 285 E N -0.104 120.148 120.200 0.087 0.000 2.268 285 E HA -0.172 4.104 4.350 -0.123 0.000 0.195 285 E C 2.051 178.630 176.600 -0.034 0.000 0.995 285 E CA 0.698 57.102 56.400 0.007 0.000 0.836 285 E CB 0.054 29.855 29.700 0.168 0.000 0.763 285 E HN 0.292 nan 8.360 nan 0.000 0.491 286 K N 0.057 120.456 120.400 -0.001 0.000 1.991 286 K HA -0.066 4.181 4.320 -0.123 0.000 0.207 286 K C 2.195 178.788 176.600 -0.010 0.000 1.045 286 K CA 1.329 57.619 56.287 0.006 0.000 0.937 286 K CB -0.038 32.475 32.500 0.022 0.000 0.720 286 K HN -0.025 nan 8.250 nan 0.000 0.438 287 S N -0.002 115.691 115.700 -0.011 0.000 2.368 287 S HA -0.259 4.137 4.470 -0.123 0.000 0.226 287 S C 1.821 176.403 174.600 -0.029 0.000 1.044 287 S CA 1.975 60.176 58.200 0.002 0.000 1.062 287 S CB -0.625 62.575 63.200 -0.001 0.000 0.931 287 S HN 0.482 nan 8.310 nan 0.000 0.440 288 H N 0.038 118.964 119.070 -0.241 0.000 2.319 288 H HA -0.114 4.365 4.556 -0.129 0.000 0.299 288 H C 2.523 177.742 175.328 -0.181 0.000 1.092 288 H CA 1.922 57.770 56.048 -0.333 0.000 1.302 288 H CB -0.809 28.355 29.762 -0.996 0.000 1.373 288 H HN 0.462 nan 8.280 nan 0.000 0.497 289 c N -0.064 118.434 118.600 -0.170 0.000 2.429 289 c HA -0.087 4.409 4.570 -0.123 0.000 0.277 289 c C 2.777 176.818 174.090 -0.082 0.000 1.262 289 c CA 1.042 57.307 56.329 -0.106 0.000 1.733 289 c CB -1.422 41.087 42.510 -0.001 0.000 2.010 289 c HN 0.696 nan 8.230 nan 0.000 0.483 290 I N 1.573 122.125 120.570 -0.029 0.000 2.163 290 I HA -0.185 3.911 4.170 -0.123 0.000 0.243 290 I C 2.907 179.047 176.117 0.039 0.000 1.085 290 I CA 1.755 63.082 61.300 0.045 0.000 1.347 290 I CB -0.641 37.410 38.000 0.084 0.000 1.044 290 I HN 0.416 nan 8.210 nan 0.000 0.408 291 A N 0.276 123.089 122.820 -0.011 0.000 1.978 291 A HA -0.181 4.065 4.320 -0.123 0.000 0.220 291 A C 1.986 179.532 177.584 -0.064 0.000 1.170 291 A CA 1.625 53.660 52.037 -0.004 0.000 0.636 291 A CB -0.339 18.671 19.000 0.016 0.000 0.810 291 A HN 0.477 nan 8.150 nan 0.000 0.448 292 E N -0.424 119.693 120.200 -0.139 0.000 2.481 292 E HA 0.155 4.431 4.350 -0.123 0.000 0.198 292 E C 0.241 176.801 176.600 -0.066 0.000 1.027 292 E CA -0.227 56.102 56.400 -0.118 0.000 0.900 292 E CB -0.140 29.451 29.700 -0.181 0.000 0.993 292 E HN 0.307 nan 8.360 nan 0.000 0.482 293 V N 3.459 123.354 119.914 -0.032 0.000 2.694 293 V HA -0.101 3.945 4.120 -0.123 0.000 0.306 293 V C 0.534 176.623 176.094 -0.008 0.000 1.054 293 V CA 0.074 62.380 62.300 0.009 0.000 1.161 293 V CB 0.320 32.193 31.823 0.084 0.000 0.916 293 V HN 0.246 nan 8.190 nan 0.000 0.490 294 E N 5.714 125.912 120.200 -0.003 0.000 2.392 294 E HA 0.174 4.450 4.350 -0.123 0.000 0.256 294 E C -0.248 176.343 176.600 -0.015 0.000 1.145 294 E CA -0.752 55.634 56.400 -0.024 0.000 0.929 294 E CB 0.241 29.929 29.700 -0.021 0.000 0.998 294 E HN 0.716 nan 8.360 nan 0.000 0.442 295 N N 1.753 120.423 118.700 -0.050 0.000 2.407 295 N HA -0.027 4.639 4.740 -0.123 0.000 0.250 295 N C -0.393 175.119 175.510 0.003 0.000 1.236 295 N CA 0.182 53.203 53.050 -0.047 0.000 0.879 295 N CB 0.292 38.730 38.487 -0.082 0.000 1.088 295 N HN 0.512 nan 8.380 nan 0.000 0.450 296 D N 0.667 121.096 120.400 0.049 0.000 2.398 296 D HA 0.062 4.628 4.640 -0.123 0.000 0.247 296 D C -0.103 176.200 176.300 0.005 0.000 1.227 296 D CA -0.184 53.847 54.000 0.051 0.000 0.980 296 D CB 0.768 41.627 40.800 0.099 0.000 1.106 296 D HN 0.274 nan 8.370 nan 0.000 0.493 297 E N 0.756 120.954 120.200 -0.002 0.000 2.383 297 E HA 0.032 4.308 4.350 -0.123 0.000 0.264 297 E C 0.117 176.698 176.600 -0.032 0.000 1.050 297 E CA -0.084 56.302 56.400 -0.023 0.000 0.896 297 E CB 0.703 30.391 29.700 -0.020 0.000 0.982 297 E HN 0.434 nan 8.360 nan 0.000 0.424 298 M N 3.191 122.757 119.600 -0.056 0.000 2.200 298 M HA 0.166 4.572 4.480 -0.123 0.000 0.355 298 M C -2.194 174.066 176.300 -0.066 0.000 1.283 298 M CA -1.550 53.704 55.300 -0.077 0.000 1.124 298 M CB 0.585 33.115 32.600 -0.116 0.000 1.625 298 M HN 0.001 nan 8.290 nan 0.000 0.463 299 P HA -0.025 nan 4.420 nan 0.000 0.260 299 P C -0.312 176.953 177.300 -0.057 0.000 1.172 299 P CA 0.179 63.252 63.100 -0.045 0.000 0.760 299 P CB 0.594 32.271 31.700 -0.039 0.000 0.773 300 A N 2.951 125.744 122.820 -0.045 0.000 1.933 300 A HA -0.108 4.138 4.320 -0.123 0.000 0.218 300 A C 0.888 178.443 177.584 -0.047 0.000 1.175 300 A CA 1.439 53.448 52.037 -0.046 0.000 0.628 300 A CB -0.484 18.495 19.000 -0.034 0.000 0.814 300 A HN 0.494 nan 8.150 nan 0.000 0.444 301 D N -0.171 120.205 120.400 -0.039 0.000 2.493 301 D HA 0.545 5.111 4.640 -0.123 0.000 0.235 301 D C -0.857 175.419 176.300 -0.041 0.000 1.117 301 D CA -0.236 53.743 54.000 -0.036 0.000 0.930 301 D CB 0.736 41.522 40.800 -0.024 0.000 1.010 301 D HN 0.320 nan 8.370 nan 0.000 0.514 302 L N 2.996 124.184 121.223 -0.059 0.000 2.325 302 L HA 0.508 4.774 4.340 -0.123 0.000 0.281 302 L C -1.576 175.257 176.870 -0.062 0.000 1.004 302 L CA -1.701 53.098 54.840 -0.068 0.000 0.823 302 L CB 1.761 43.754 42.059 -0.110 0.000 1.236 302 L HN 0.274 nan 8.230 nan 0.000 0.415 303 P HA 0.061 nan 4.420 nan 0.000 0.272 303 P C -0.201 177.082 177.300 -0.029 0.000 1.230 303 P CA -0.339 62.744 63.100 -0.028 0.000 0.788 303 P CB 1.109 32.800 31.700 -0.014 0.000 0.949 304 S N 0.262 115.954 115.700 -0.012 0.000 2.560 304 S HA 0.038 4.434 4.470 -0.123 0.000 0.284 304 S C 1.546 176.174 174.600 0.047 0.000 1.327 304 S CA -0.517 57.687 58.200 0.007 0.000 1.055 304 S CB -0.207 63.007 63.200 0.023 0.000 0.868 304 S HN 0.391 nan 8.310 nan 0.000 0.506 305 L N 4.301 125.575 121.223 0.085 0.000 2.141 305 L HA -0.037 4.229 4.340 -0.123 0.000 0.209 305 L C 2.773 179.825 176.870 0.303 0.000 1.094 305 L CA 1.246 56.220 54.840 0.224 0.000 0.763 305 L CB -0.797 41.351 42.059 0.148 0.000 0.908 305 L HN 0.884 nan 8.230 nan 0.000 0.437 306 A N 0.409 123.324 122.820 0.158 0.000 1.927 306 A HA -0.297 3.949 4.320 -0.123 0.000 0.220 306 A C 2.543 180.142 177.584 0.025 0.000 1.185 306 A CA 2.001 54.005 52.037 -0.054 0.000 0.639 306 A CB -0.788 18.129 19.000 -0.138 0.000 0.820 306 A HN 0.426 nan 8.150 nan 0.000 0.451 307 A N 0.361 123.203 122.820 0.037 0.000 1.848 307 A HA -0.284 3.962 4.320 -0.123 0.000 0.217 307 A C 1.691 179.273 177.584 -0.002 0.000 1.220 307 A CA 2.242 54.289 52.037 0.017 0.000 0.645 307 A CB -0.972 18.030 19.000 0.002 0.000 0.842 307 A HN 0.482 nan 8.150 nan 0.000 0.451 308 D N -1.782 118.566 120.400 -0.086 0.000 2.317 308 D HA 0.062 4.628 4.640 -0.123 0.000 0.211 308 D C 1.062 177.148 176.300 -0.357 0.000 0.966 308 D CA 0.763 54.592 54.000 -0.285 0.000 0.876 308 D CB -0.141 40.325 40.800 -0.556 0.000 0.927 308 D HN 0.496 nan 8.370 nan 0.000 0.519 309 F N -0.749 119.320 119.950 0.198 0.000 2.727 309 F HA 0.118 4.572 4.527 -0.121 0.000 0.302 309 F C 1.898 177.834 175.800 0.227 0.000 1.107 309 F CA -0.094 58.078 58.000 0.286 0.000 1.277 309 F CB 0.407 39.580 39.000 0.288 0.000 1.079 309 F HN -0.095 nan 8.300 nan 0.000 0.594 310 V N -3.748 116.302 119.914 0.227 0.000 3.103 310 V HA 0.222 4.268 4.120 -0.123 0.000 0.229 310 V C 1.546 177.817 176.094 0.295 0.000 1.304 310 V CA 0.342 62.741 62.300 0.166 0.000 1.298 310 V CB -0.201 31.531 31.823 -0.151 0.000 1.093 310 V HN 0.058 nan 8.190 nan 0.000 0.489 311 E N 1.947 122.275 120.200 0.214 0.000 2.107 311 E HA 0.043 4.319 4.350 -0.123 0.000 0.191 311 E C 1.449 178.223 176.600 0.289 0.000 0.982 311 E CA 0.967 57.556 56.400 0.315 0.000 0.809 311 E CB -0.034 29.744 29.700 0.129 0.000 0.756 311 E HN 0.608 nan 8.360 nan 0.000 0.459 312 S N -0.119 115.689 115.700 0.181 0.000 2.563 312 S HA 0.062 4.458 4.470 -0.123 0.000 0.269 312 S C 0.882 175.582 174.600 0.168 0.000 1.364 312 S CA 0.984 59.249 58.200 0.108 0.000 1.010 312 S CB 0.853 64.091 63.200 0.063 0.000 0.877 312 S HN 0.247 nan 8.310 nan 0.000 0.549 313 K N 0.943 121.385 120.400 0.070 0.000 2.374 313 K HA 0.275 4.521 4.320 -0.123 0.000 0.202 313 K C 0.713 177.366 176.600 0.088 0.000 1.040 313 K CA 0.516 56.851 56.287 0.079 0.000 1.085 313 K CB -0.223 32.246 32.500 -0.052 0.000 0.873 313 K HN 0.727 nan 8.250 nan 0.000 0.539 314 D N -0.098 120.333 120.400 0.052 0.000 2.349 314 D HA 0.101 4.667 4.640 -0.123 0.000 0.214 314 D C 1.509 177.779 176.300 -0.050 0.000 1.063 314 D CA 0.154 54.155 54.000 0.002 0.000 0.847 314 D CB 0.493 41.280 40.800 -0.021 0.000 0.933 314 D HN 0.110 nan 8.370 nan 0.000 0.513 315 V N 0.201 120.112 119.914 -0.004 0.000 2.215 315 V HA -0.405 3.641 4.120 -0.123 0.000 0.249 315 V C 2.457 178.421 176.094 -0.217 0.000 1.054 315 V CA 1.727 63.952 62.300 -0.125 0.000 1.012 315 V CB -0.746 30.974 31.823 -0.173 0.000 0.639 315 V HN 0.391 nan 8.190 nan 0.000 0.448 316 c N -0.067 118.499 118.600 -0.057 0.000 2.403 316 c HA -0.173 4.323 4.570 -0.123 0.000 0.277 316 c C 3.150 177.240 174.090 0.000 0.000 1.248 316 c CA 1.493 57.836 56.329 0.023 0.000 1.762 316 c CB -1.502 41.073 42.510 0.109 0.000 2.014 316 c HN 0.740 nan 8.230 nan 0.000 0.486 317 K N 1.175 121.546 120.400 -0.048 0.000 2.001 317 K HA -0.142 4.104 4.320 -0.123 0.000 0.208 317 K C 1.637 178.159 176.600 -0.129 0.000 1.048 317 K CA 1.921 58.170 56.287 -0.063 0.000 0.932 317 K CB -1.042 31.430 32.500 -0.047 0.000 0.715 317 K HN 0.614 nan 8.250 nan 0.000 0.437 318 N N -0.488 118.067 118.700 -0.243 0.000 2.104 318 N HA -0.144 4.522 4.740 -0.123 0.000 0.190 318 N C 1.739 177.017 175.510 -0.387 0.000 1.024 318 N CA 1.644 54.484 53.050 -0.350 0.000 0.853 318 N CB -0.614 37.525 38.487 -0.581 0.000 1.008 318 N HN 0.602 nan 8.380 nan 0.000 0.424 319 Y N 1.789 121.699 120.300 -0.650 0.000 2.097 319 Y HA -0.145 4.330 4.550 -0.124 0.000 0.282 319 Y C 2.378 178.210 175.900 -0.113 0.000 1.152 319 Y CA 1.624 59.530 58.100 -0.323 0.000 1.136 319 Y CB -0.819 37.506 38.460 -0.225 0.000 0.975 319 Y HN 0.084 nan 8.280 nan 0.000 0.498 320 A N 0.348 123.062 122.820 -0.178 0.000 1.908 320 A HA -0.226 4.020 4.320 -0.123 0.000 0.218 320 A C 2.222 179.712 177.584 -0.157 0.000 1.181 320 A CA 2.782 54.695 52.037 -0.206 0.000 0.627 320 A CB -1.540 17.410 19.000 -0.083 0.000 0.818 320 A HN 0.622 nan 8.150 nan 0.000 0.445 321 E N -0.912 119.224 120.200 -0.106 0.000 2.077 321 E HA 0.281 4.557 4.350 -0.123 0.000 0.193 321 E C 0.990 177.567 176.600 -0.037 0.000 0.989 321 E CA 1.655 58.020 56.400 -0.058 0.000 0.800 321 E CB -0.543 29.135 29.700 -0.037 0.000 0.746 321 E HN 1.791 nan 8.360 nan 0.000 0.452 322 A N -0.043 122.762 122.820 -0.026 0.000 2.893 322 A HA 0.474 4.720 4.320 -0.123 0.000 0.298 322 A C 0.871 178.501 177.584 0.077 0.000 1.227 322 A CA 0.345 52.398 52.037 0.027 0.000 0.845 322 A CB 0.314 19.362 19.000 0.080 0.000 1.430 322 A HN 0.292 nan 8.150 nan 0.000 0.493 323 K N 0.571 120.955 120.400 -0.027 0.000 2.103 323 K HA -0.199 4.047 4.320 -0.123 0.000 0.207 323 K C 0.726 177.471 176.600 0.240 0.000 1.048 323 K CA 2.258 58.580 56.287 0.059 0.000 0.930 323 K CB -0.103 32.230 32.500 -0.278 0.000 0.716 323 K HN 0.392 nan 8.250 nan 0.000 0.444 324 D N 0.882 121.380 120.400 0.164 0.000 2.092 324 D HA -0.153 4.413 4.640 -0.123 0.000 0.193 324 D C 1.966 178.413 176.300 0.246 0.000 0.994 324 D CA 1.765 55.878 54.000 0.188 0.000 0.828 324 D CB -0.168 40.717 40.800 0.141 0.000 0.963 324 D HN 0.090 nan 8.370 nan 0.000 0.450 325 V N 0.223 120.292 119.914 0.258 0.000 2.295 325 V HA -0.216 3.830 4.120 -0.123 0.000 0.246 325 V C 2.073 178.344 176.094 0.295 0.000 1.049 325 V CA 1.419 63.906 62.300 0.312 0.000 1.024 325 V CB -0.625 31.368 31.823 0.284 0.000 0.648 325 V HN 0.198 nan 8.190 nan 0.000 0.447 326 F N -0.086 119.980 119.950 0.194 0.000 2.171 326 F HA -0.146 4.307 4.527 -0.122 0.000 0.300 326 F C 2.081 178.069 175.800 0.313 0.000 1.090 326 F CA 1.507 59.659 58.000 0.253 0.000 1.293 326 F CB 0.017 39.197 39.000 0.300 0.000 1.013 326 F HN 0.019 nan 8.300 nan 0.000 0.486 327 L N -0.475 120.921 121.223 0.289 0.000 2.072 327 L HA -0.081 4.185 4.340 -0.123 0.000 0.205 327 L C 2.787 179.750 176.870 0.154 0.000 1.079 327 L CA 1.168 56.129 54.840 0.202 0.000 0.752 327 L CB -1.414 40.804 42.059 0.265 0.000 0.906 327 L HN 0.294 nan 8.230 nan 0.000 0.436 328 G N -0.198 108.717 108.800 0.191 0.000 2.440 328 G HA2 -0.277 3.610 3.960 -0.123 0.000 0.218 328 G HA3 -0.277 3.610 3.960 -0.123 0.000 0.218 328 G C 1.625 176.581 174.900 0.095 0.000 1.154 328 G CA 0.651 45.899 45.100 0.247 0.000 0.767 328 G HN 0.183 nan 8.290 nan 0.000 0.552 329 M N -0.573 118.882 119.600 -0.242 0.000 2.117 329 M HA 0.039 4.445 4.480 -0.123 0.000 0.262 329 M C 2.318 178.518 176.300 -0.166 0.000 1.065 329 M CA 1.144 56.166 55.300 -0.462 0.000 1.114 329 M CB -0.385 31.974 32.600 -0.401 0.000 1.361 329 M HN 0.279 nan 8.290 nan 0.000 0.408 330 F N 1.196 120.856 119.950 -0.483 0.000 2.095 330 F HA -0.261 4.191 4.527 -0.125 0.000 0.298 330 F C 1.987 177.527 175.800 -0.433 0.000 1.104 330 F CA 1.460 58.911 58.000 -0.914 0.000 1.232 330 F CB -0.343 38.068 39.000 -0.981 0.000 0.987 330 F HN -0.016 nan 8.300 nan 0.000 0.475 331 L N -0.029 121.102 121.223 -0.153 0.000 2.017 331 L HA -0.203 4.063 4.340 -0.123 0.000 0.208 331 L C 2.309 179.111 176.870 -0.113 0.000 1.073 331 L CA 2.143 56.896 54.840 -0.144 0.000 0.745 331 L CB -1.702 40.369 42.059 0.020 0.000 0.894 331 L HN 0.445 nan 8.230 nan 0.000 0.432 332 Y N 0.338 120.580 120.300 -0.096 0.000 2.128 332 Y HA -0.243 4.232 4.550 -0.125 0.000 0.284 332 Y C 2.342 178.184 175.900 -0.097 0.000 1.154 332 Y CA 2.164 60.254 58.100 -0.017 0.000 1.149 332 Y CB -0.220 38.362 38.460 0.202 0.000 0.976 332 Y HN 0.280 nan 8.280 nan 0.000 0.505 333 E N -0.719 119.277 120.200 -0.340 0.000 2.072 333 E HA -0.216 4.060 4.350 -0.123 0.000 0.191 333 E C 2.064 178.397 176.600 -0.446 0.000 0.985 333 E CA 1.353 57.478 56.400 -0.458 0.000 0.801 333 E CB -0.803 28.771 29.700 -0.211 0.000 0.750 333 E HN 0.618 nan 8.360 nan 0.000 0.452 334 Y N 1.067 121.000 120.300 -0.613 0.000 2.263 334 Y HA -0.089 4.388 4.550 -0.123 0.000 0.292 334 Y C 2.269 177.962 175.900 -0.346 0.000 1.130 334 Y CA 1.084 58.859 58.100 -0.542 0.000 1.179 334 Y CB -0.354 37.593 38.460 -0.856 0.000 0.998 334 Y HN 0.010 nan 8.280 nan 0.000 0.532 335 A N 1.090 123.828 122.820 -0.137 0.000 1.873 335 A HA -0.186 4.060 4.320 -0.123 0.000 0.215 335 A C 2.360 179.824 177.584 -0.201 0.000 1.186 335 A CA 1.766 53.718 52.037 -0.143 0.000 0.616 335 A CB -0.765 18.137 19.000 -0.162 0.000 0.823 335 A HN 0.534 nan 8.150 nan 0.000 0.442 336 R N 0.599 120.920 120.500 -0.298 0.000 2.139 336 R HA -0.188 4.078 4.340 -0.123 0.000 0.243 336 R C 1.612 177.737 176.300 -0.292 0.000 1.145 336 R CA 1.819 57.736 56.100 -0.305 0.000 0.976 336 R CB -0.492 29.541 30.300 -0.445 0.000 0.866 336 R HN 0.643 nan 8.270 nan 0.000 0.449 337 R N -0.343 119.942 120.500 -0.357 0.000 2.466 337 R HA 0.153 4.419 4.340 -0.123 0.000 0.279 337 R C -0.382 175.513 176.300 -0.676 0.000 0.976 337 R CA -0.141 55.680 56.100 -0.464 0.000 1.081 337 R CB 0.206 30.198 30.300 -0.513 0.000 1.215 337 R HN 0.266 nan 8.270 nan 0.000 0.546 338 H N 1.404 120.274 119.070 -0.334 0.000 2.439 338 H HA 0.208 4.690 4.556 -0.124 0.000 0.228 338 H C -2.106 173.054 175.328 -0.280 0.000 1.423 338 H CA -1.631 54.160 56.048 -0.429 0.000 1.386 338 H CB 1.819 31.137 29.762 -0.739 0.000 1.641 338 H HN 0.152 nan 8.280 nan 0.000 0.508 339 P HA -0.061 nan 4.420 nan 0.000 0.237 339 P C 0.807 178.079 177.300 -0.047 0.000 1.178 339 P CA 0.656 63.697 63.100 -0.099 0.000 0.766 339 P CB 0.406 32.038 31.700 -0.115 0.000 0.876 340 D N -2.178 118.216 120.400 -0.009 0.000 2.349 340 D HA -0.079 4.487 4.640 -0.123 0.000 0.215 340 D C 0.235 176.678 176.300 0.237 0.000 1.016 340 D CA 0.179 54.226 54.000 0.077 0.000 0.870 340 D CB -0.512 40.344 40.800 0.094 0.000 0.917 340 D HN 0.089 nan 8.370 nan 0.000 0.524 341 Y N 1.562 121.840 120.300 -0.036 0.000 2.419 341 Y HA 0.368 4.843 4.550 -0.125 0.000 0.328 341 Y C 0.977 176.813 175.900 -0.107 0.000 1.162 341 Y CA -2.520 55.522 58.100 -0.096 0.000 1.174 341 Y CB 1.522 39.885 38.460 -0.161 0.000 1.228 341 Y HN -0.132 nan 8.280 nan 0.000 0.473 342 S N -0.130 115.582 115.700 0.021 0.000 2.584 342 S HA 0.255 4.651 4.470 -0.123 0.000 0.273 342 S C 0.926 175.487 174.600 -0.064 0.000 1.311 342 S CA -0.710 57.471 58.200 -0.030 0.000 1.034 342 S CB 1.114 64.288 63.200 -0.044 0.000 0.939 342 S HN 0.416 nan 8.310 nan 0.000 0.513 343 V N 2.560 122.420 119.914 -0.089 0.000 2.324 343 V HA -0.227 3.819 4.120 -0.123 0.000 0.250 343 V C 2.598 178.624 176.094 -0.114 0.000 1.060 343 V CA 2.246 64.451 62.300 -0.158 0.000 1.042 343 V CB -1.347 30.336 31.823 -0.232 0.000 0.650 343 V HN 0.923 nan 8.190 nan 0.000 0.450 344 V N -1.566 118.316 119.914 -0.052 0.000 2.427 344 V HA -0.169 3.877 4.120 -0.123 0.000 0.248 344 V C 2.341 178.360 176.094 -0.124 0.000 1.051 344 V CA 1.895 64.159 62.300 -0.060 0.000 1.048 344 V CB -0.891 30.911 31.823 -0.034 0.000 0.666 344 V HN 0.451 nan 8.190 nan 0.000 0.456 345 L N 0.293 121.423 121.223 -0.155 0.000 2.017 345 L HA -0.061 4.205 4.340 -0.123 0.000 0.208 345 L C 2.350 179.047 176.870 -0.288 0.000 1.073 345 L CA 1.941 56.636 54.840 -0.241 0.000 0.745 345 L CB -0.724 41.147 42.059 -0.314 0.000 0.894 345 L HN 0.271 nan 8.230 nan 0.000 0.432 346 L N -1.053 120.029 121.223 -0.235 0.000 2.043 346 L HA -0.272 3.994 4.340 -0.123 0.000 0.212 346 L C 2.534 179.244 176.870 -0.267 0.000 1.075 346 L CA 1.500 56.169 54.840 -0.284 0.000 0.752 346 L CB -0.612 41.322 42.059 -0.207 0.000 0.891 346 L HN 0.323 nan 8.230 nan 0.000 0.432 347 L N -0.985 120.125 121.223 -0.188 0.000 2.141 347 L HA -0.175 4.091 4.340 -0.123 0.000 0.209 347 L C 2.753 179.537 176.870 -0.144 0.000 1.094 347 L CA 1.027 55.786 54.840 -0.135 0.000 0.763 347 L CB -0.419 41.587 42.059 -0.087 0.000 0.908 347 L HN 0.193 nan 8.230 nan 0.000 0.437 348 R N -0.159 120.229 120.500 -0.187 0.000 2.090 348 R HA -0.066 4.200 4.340 -0.123 0.000 0.228 348 R C 2.297 178.449 176.300 -0.248 0.000 1.110 348 R CA 0.998 56.988 56.100 -0.183 0.000 0.973 348 R CB -0.223 29.963 30.300 -0.190 0.000 0.869 348 R HN 0.301 nan 8.270 nan 0.000 0.440 349 L N 0.012 120.983 121.223 -0.420 0.000 2.017 349 L HA -0.158 4.108 4.340 -0.123 0.000 0.208 349 L C 2.668 179.330 176.870 -0.346 0.000 1.073 349 L CA 1.369 55.771 54.840 -0.730 0.000 0.745 349 L CB -0.667 40.692 42.059 -1.166 0.000 0.894 349 L HN 0.242 nan 8.230 nan 0.000 0.432 350 A N -0.030 122.700 122.820 -0.150 0.000 1.978 350 A HA -0.259 3.987 4.320 -0.123 0.000 0.220 350 A C 2.294 179.889 177.584 0.018 0.000 1.170 350 A CA 2.020 54.095 52.037 0.063 0.000 0.636 350 A CB -0.387 18.668 19.000 0.091 0.000 0.810 350 A HN 0.221 nan 8.150 nan 0.000 0.448 351 K N -0.613 119.770 120.400 -0.028 0.000 2.103 351 K HA -0.031 4.215 4.320 -0.123 0.000 0.204 351 K C 1.906 178.512 176.600 0.010 0.000 1.052 351 K CA 1.915 58.198 56.287 -0.007 0.000 0.945 351 K CB -0.631 31.853 32.500 -0.028 0.000 0.722 351 K HN 0.395 nan 8.250 nan 0.000 0.443 352 T N -0.126 114.441 114.554 0.022 0.000 2.867 352 T HA -0.112 4.164 4.350 -0.123 0.000 0.268 352 T C 1.241 176.039 174.700 0.163 0.000 1.057 352 T CA 1.168 63.332 62.100 0.107 0.000 1.136 352 T CB -0.402 68.577 68.868 0.185 0.000 0.874 352 T HN 0.249 nan 8.240 nan 0.000 0.466 353 Y N 2.050 122.351 120.300 0.002 0.000 2.153 353 Y HA -0.057 4.418 4.550 -0.124 0.000 0.289 353 Y C 2.549 178.313 175.900 -0.226 0.000 1.127 353 Y CA 1.651 59.657 58.100 -0.155 0.000 1.131 353 Y CB -0.398 37.721 38.460 -0.568 0.000 0.995 353 Y HN 0.260 nan 8.280 nan 0.000 0.505 354 E N -0.946 119.151 120.200 -0.171 0.000 2.097 354 E HA -0.230 4.046 4.350 -0.123 0.000 0.196 354 E C 1.791 178.285 176.600 -0.178 0.000 1.000 354 E CA 2.107 58.386 56.400 -0.201 0.000 0.804 354 E CB -0.247 29.461 29.700 0.014 0.000 0.740 354 E HN 0.489 nan 8.360 nan 0.000 0.454 355 T N -0.128 114.374 114.554 -0.087 0.000 2.821 355 T HA -0.088 4.189 4.350 -0.123 0.000 0.267 355 T C 1.828 176.477 174.700 -0.086 0.000 1.046 355 T CA 1.559 63.629 62.100 -0.049 0.000 1.139 355 T CB -0.323 68.540 68.868 -0.008 0.000 0.871 355 T HN 0.230 nan 8.240 nan 0.000 0.454 356 T N 2.322 116.799 114.554 -0.129 0.000 2.867 356 T HA 0.125 4.401 4.350 -0.123 0.000 0.268 356 T C 1.927 176.499 174.700 -0.213 0.000 1.057 356 T CA 0.652 62.676 62.100 -0.127 0.000 1.136 356 T CB -0.270 68.540 68.868 -0.096 0.000 0.874 356 T HN 0.256 nan 8.240 nan 0.000 0.466 357 L N 0.633 121.593 121.223 -0.439 0.000 2.044 357 L HA -0.034 4.232 4.340 -0.123 0.000 0.205 357 L C 2.882 179.601 176.870 -0.252 0.000 1.075 357 L CA 1.085 55.600 54.840 -0.542 0.000 0.747 357 L CB -0.568 40.781 42.059 -1.183 0.000 0.903 357 L HN 0.151 nan 8.230 nan 0.000 0.435 358 E N 0.726 120.844 120.200 -0.138 0.000 2.086 358 E HA -0.258 4.018 4.350 -0.123 0.000 0.200 358 E C 2.262 178.886 176.600 0.039 0.000 1.012 358 E CA 2.146 58.586 56.400 0.067 0.000 0.812 358 E CB -0.149 29.597 29.700 0.077 0.000 0.743 358 E HN 0.482 nan 8.360 nan 0.000 0.453 359 K N 0.022 120.424 120.400 0.003 0.000 1.991 359 K HA -0.018 4.228 4.320 -0.123 0.000 0.207 359 K C 2.503 179.117 176.600 0.022 0.000 1.045 359 K CA 1.194 57.489 56.287 0.013 0.000 0.937 359 K CB -1.469 31.034 32.500 0.004 0.000 0.720 359 K HN 0.287 nan 8.250 nan 0.000 0.438 360 c N 0.942 119.554 118.600 0.021 0.000 2.391 360 c HA -0.100 4.396 4.570 -0.123 0.000 0.276 360 c C 2.841 176.988 174.090 0.094 0.000 1.217 360 c CA 0.941 57.308 56.329 0.064 0.000 1.766 360 c CB -1.572 41.023 42.510 0.142 0.000 2.046 360 c HN 0.761 nan 8.230 nan 0.000 0.475 361 c N 0.822 119.477 118.600 0.091 0.000 2.536 361 c HA 0.305 4.802 4.570 -0.123 0.000 0.285 361 c C 2.374 176.515 174.090 0.084 0.000 1.371 361 c CA 0.540 56.937 56.329 0.112 0.000 1.675 361 c CB -2.168 40.422 42.510 0.135 0.000 1.689 361 c HN 0.720 nan 8.230 nan 0.000 0.589 362 A N 0.221 123.078 122.820 0.061 0.000 2.055 362 A HA 0.605 4.852 4.320 -0.123 0.000 0.205 362 A C 1.404 179.006 177.584 0.031 0.000 1.235 362 A CA 0.753 52.816 52.037 0.044 0.000 0.822 362 A CB -0.381 18.642 19.000 0.038 0.000 0.903 362 A HN 0.477 nan 8.150 nan 0.000 0.473 363 A N -0.485 122.351 122.820 0.026 0.000 2.310 363 A HA 0.560 4.806 4.320 -0.123 0.000 0.260 363 A C 1.024 178.616 177.584 0.013 0.000 1.112 363 A CA 0.323 52.367 52.037 0.013 0.000 0.804 363 A CB 0.070 19.071 19.000 0.002 0.000 1.081 363 A HN 1.217 nan 8.150 nan 0.000 0.499 364 A N -1.199 121.623 122.820 0.004 0.000 2.460 364 A HA 0.512 4.758 4.320 -0.123 0.000 0.258 364 A C 0.666 178.247 177.584 -0.006 0.000 1.300 364 A CA 1.007 53.046 52.037 0.003 0.000 0.913 364 A CB -0.806 18.195 19.000 0.002 0.000 1.031 364 A HN 1.300 nan 8.150 nan 0.000 0.512 365 D N 0.185 120.574 120.400 -0.018 0.000 2.952 365 D HA 0.447 5.013 4.640 -0.123 0.000 0.373 365 D C -1.624 174.628 176.300 -0.079 0.000 1.360 365 D CA -0.641 53.336 54.000 -0.039 0.000 0.788 365 D CB -0.044 40.731 40.800 -0.041 0.000 1.192 365 D HN 0.113 nan 8.370 nan 0.000 0.462 366 P HA -0.267 nan 4.420 nan 0.000 0.210 366 P C 1.486 178.460 177.300 -0.543 0.000 1.151 366 P CA 1.705 64.747 63.100 -0.096 0.000 0.949 366 P CB 0.036 31.792 31.700 0.093 0.000 0.786 367 H N -0.806 117.863 119.070 -0.669 0.000 2.362 367 H HA -0.193 4.289 4.556 -0.123 0.000 0.294 367 H C 2.089 176.983 175.328 -0.723 0.000 1.113 367 H CA 2.441 57.892 56.048 -0.994 0.000 1.253 367 H CB -0.600 28.938 29.762 -0.374 0.000 1.363 367 H HN 0.011 nan 8.280 nan 0.000 0.494 368 E N -0.928 119.048 120.200 -0.374 0.000 2.106 368 E HA -0.155 4.121 4.350 -0.123 0.000 0.192 368 E C 2.571 179.004 176.600 -0.279 0.000 0.984 368 E CA 0.916 57.157 56.400 -0.265 0.000 0.806 368 E CB -1.049 28.578 29.700 -0.121 0.000 0.750 368 E HN 0.685 nan 8.360 nan 0.000 0.458 369 c N 0.815 119.248 118.600 -0.278 0.000 2.453 369 c HA -0.032 4.464 4.570 -0.123 0.000 0.277 369 c C 2.438 176.454 174.090 -0.123 0.000 1.262 369 c CA 1.137 57.371 56.329 -0.159 0.000 1.718 369 c CB -1.485 40.972 42.510 -0.088 0.000 2.031 369 c HN 0.831 nan 8.230 nan 0.000 0.480 370 Y N 0.612 120.832 120.300 -0.132 0.000 2.495 370 Y HA 0.634 5.111 4.550 -0.123 0.000 0.293 370 Y C 1.637 177.424 175.900 -0.188 0.000 1.186 370 Y CA -0.142 57.872 58.100 -0.143 0.000 1.266 370 Y CB -1.433 36.941 38.460 -0.143 0.000 1.101 370 Y HN 0.192 nan 8.280 nan 0.000 0.517 371 A N 1.294 123.980 122.820 -0.223 0.000 2.014 371 A HA 0.006 4.253 4.320 -0.123 0.000 0.218 371 A C 1.566 179.079 177.584 -0.119 0.000 1.163 371 A CA 0.732 52.620 52.037 -0.249 0.000 0.652 371 A CB -0.210 18.582 19.000 -0.347 0.000 0.808 371 A HN 0.435 nan 8.150 nan 0.000 0.449 372 K N -0.207 120.153 120.400 -0.067 0.000 3.010 372 K HA 0.277 4.523 4.320 -0.123 0.000 0.211 372 K C 0.657 177.254 176.600 -0.003 0.000 1.146 372 K CA -0.076 56.191 56.287 -0.034 0.000 1.070 372 K CB 0.858 33.343 32.500 -0.025 0.000 0.908 372 K HN 0.156 nan 8.250 nan 0.000 0.463 373 V N 0.182 120.101 119.914 0.008 0.000 2.667 373 V HA -0.150 3.896 4.120 -0.123 0.000 0.252 373 V C 1.285 177.272 176.094 -0.179 0.000 1.065 373 V CA 1.521 63.811 62.300 -0.016 0.000 1.083 373 V CB -0.333 31.529 31.823 0.065 0.000 0.692 373 V HN 0.327 nan 8.190 nan 0.000 0.468 374 F N 1.124 120.817 119.950 -0.429 0.000 2.451 374 F HA -0.005 4.449 4.527 -0.121 0.000 0.299 374 F C 1.935 177.627 175.800 -0.180 0.000 1.101 374 F CA 1.357 59.067 58.000 -0.483 0.000 1.436 374 F CB -0.904 38.005 39.000 -0.152 0.000 1.074 374 F HN 0.362 nan 8.300 nan 0.000 0.553 375 D N -0.817 119.627 120.400 0.073 0.000 2.277 375 D HA -0.084 4.482 4.640 -0.123 0.000 0.208 375 D C 2.129 178.478 176.300 0.081 0.000 0.962 375 D CA 0.666 54.713 54.000 0.079 0.000 0.865 375 D CB -0.028 40.805 40.800 0.055 0.000 0.939 375 D HN 0.046 nan 8.370 nan 0.000 0.510 376 E N -0.444 119.795 120.200 0.065 0.000 2.285 376 E HA -0.046 4.231 4.350 -0.123 0.000 0.194 376 E C 1.402 178.180 176.600 0.297 0.000 0.997 376 E CA 0.254 56.737 56.400 0.138 0.000 0.845 376 E CB -0.259 29.523 29.700 0.137 0.000 0.782 376 E HN 0.412 nan 8.360 nan 0.000 0.491 377 F N 1.050 121.013 119.950 0.021 0.000 2.293 377 F HA 0.086 4.541 4.527 -0.120 0.000 0.297 377 F C 2.780 178.544 175.800 -0.060 0.000 1.089 377 F CA 0.755 58.724 58.000 -0.053 0.000 1.377 377 F CB -1.327 37.612 39.000 -0.102 0.000 1.051 377 F HN 0.259 nan 8.300 nan 0.000 0.511 378 K N 0.956 121.468 120.400 0.186 0.000 2.020 378 K HA -0.187 4.059 4.320 -0.123 0.000 0.212 378 K C -0.158 176.461 176.600 0.031 0.000 1.050 378 K CA 2.073 58.414 56.287 0.090 0.000 0.929 378 K CB -2.525 30.025 32.500 0.083 0.000 0.714 378 K HN 0.206 nan 8.250 nan 0.000 0.443 379 P HA -0.111 nan 4.420 nan 0.000 0.215 379 P C 1.422 178.699 177.300 -0.038 0.000 1.153 379 P CA 0.933 64.034 63.100 0.002 0.000 0.853 379 P CB -0.052 31.657 31.700 0.015 0.000 0.788 380 L N -1.498 119.696 121.223 -0.049 0.000 2.131 380 L HA -0.120 4.146 4.340 -0.123 0.000 0.210 380 L C 2.221 178.972 176.870 -0.199 0.000 1.092 380 L CA 1.167 55.933 54.840 -0.124 0.000 0.759 380 L CB -0.840 41.121 42.059 -0.164 0.000 0.903 380 L HN -0.102 nan 8.230 nan 0.000 0.435 381 V N 0.274 120.064 119.914 -0.207 0.000 2.649 381 V HA -0.174 3.872 4.120 -0.123 0.000 0.248 381 V C 2.372 178.341 176.094 -0.208 0.000 1.054 381 V CA 1.665 63.776 62.300 -0.315 0.000 1.073 381 V CB -0.363 31.265 31.823 -0.325 0.000 0.699 381 V HN 0.607 nan 8.190 nan 0.000 0.463 382 E N 0.010 120.142 120.200 -0.114 0.000 2.442 382 E HA -0.148 4.128 4.350 -0.123 0.000 0.195 382 E C 1.923 178.483 176.600 -0.067 0.000 1.030 382 E CA 0.530 56.885 56.400 -0.076 0.000 0.869 382 E CB -0.137 29.541 29.700 -0.036 0.000 0.857 382 E HN 0.569 nan 8.360 nan 0.000 0.505 383 E N 1.918 122.073 120.200 -0.075 0.000 2.017 383 E HA -0.112 4.164 4.350 -0.123 0.000 0.193 383 E C -0.565 175.999 176.600 -0.059 0.000 0.997 383 E CA 1.478 57.843 56.400 -0.058 0.000 0.804 383 E CB -0.902 28.762 29.700 -0.060 0.000 0.757 383 E HN 0.259 nan 8.360 nan 0.000 0.448 384 P HA -0.102 nan 4.420 nan 0.000 0.217 384 P C 1.379 178.643 177.300 -0.060 0.000 1.150 384 P CA 1.450 64.504 63.100 -0.076 0.000 0.832 384 P CB -0.106 31.522 31.700 -0.121 0.000 0.787 385 Q N -0.895 118.861 119.800 -0.074 0.000 2.050 385 Q HA -0.168 4.098 4.340 -0.123 0.000 0.202 385 Q C 1.963 177.950 176.000 -0.023 0.000 0.980 385 Q CA 1.335 57.109 55.803 -0.047 0.000 0.840 385 Q CB -0.419 28.289 28.738 -0.049 0.000 0.898 385 Q HN 0.273 nan 8.270 nan 0.000 0.424 386 N N 0.598 119.285 118.700 -0.022 0.000 2.142 386 N HA -0.151 4.515 4.740 -0.123 0.000 0.186 386 N C 1.800 177.311 175.510 0.002 0.000 1.023 386 N CA 0.730 53.776 53.050 -0.007 0.000 0.852 386 N CB -0.357 38.125 38.487 -0.008 0.000 0.998 386 N HN 0.134 nan 8.380 nan 0.000 0.424 387 L N 1.396 122.618 121.223 -0.001 0.000 1.990 387 L HA -0.167 4.099 4.340 -0.123 0.000 0.213 387 L C 1.959 178.844 176.870 0.025 0.000 1.072 387 L CA 1.433 56.282 54.840 0.014 0.000 0.755 387 L CB -0.414 41.651 42.059 0.010 0.000 0.889 387 L HN 0.055 nan 8.230 nan 0.000 0.432 388 I N -0.498 120.079 120.570 0.012 0.000 2.226 388 I HA -0.306 3.790 4.170 -0.123 0.000 0.245 388 I C 2.766 178.889 176.117 0.011 0.000 1.100 388 I CA 1.625 62.931 61.300 0.011 0.000 1.374 388 I CB -1.644 36.356 38.000 0.001 0.000 1.057 388 I HN 0.291 nan 8.210 nan 0.000 0.413 389 K N 0.670 121.076 120.400 0.010 0.000 2.026 389 K HA -0.228 4.018 4.320 -0.123 0.000 0.208 389 K C 2.379 178.991 176.600 0.020 0.000 1.048 389 K CA 1.930 58.224 56.287 0.012 0.000 0.929 389 K CB -0.832 31.675 32.500 0.010 0.000 0.713 389 K HN 0.538 nan 8.250 nan 0.000 0.439 390 Q N 0.354 120.171 119.800 0.028 0.000 2.079 390 Q HA -0.063 4.203 4.340 -0.123 0.000 0.200 390 Q C 2.081 178.120 176.000 0.065 0.000 0.974 390 Q CA 2.126 57.953 55.803 0.041 0.000 0.840 390 Q CB -0.750 28.013 28.738 0.041 0.000 0.898 390 Q HN 0.788 nan 8.270 nan 0.000 0.430 391 N N -0.797 117.952 118.700 0.081 0.000 2.300 391 N HA -0.025 4.641 4.740 -0.123 0.000 0.179 391 N C 1.781 177.296 175.510 0.008 0.000 1.016 391 N CA 1.279 54.411 53.050 0.137 0.000 0.876 391 N CB -0.342 38.275 38.487 0.217 0.000 0.979 391 N HN 0.449 nan 8.380 nan 0.000 0.432 392 c N 0.845 119.431 118.600 -0.023 0.000 2.468 392 c HA 0.046 4.542 4.570 -0.123 0.000 0.277 392 c C 2.578 176.675 174.090 0.012 0.000 1.400 392 c CA 0.081 56.378 56.329 -0.054 0.000 1.770 392 c CB -0.634 41.848 42.510 -0.047 0.000 1.905 392 c HN 0.480 nan 8.230 nan 0.000 0.519 393 E N 0.410 120.617 120.200 0.012 0.000 2.015 393 E HA -0.203 4.074 4.350 -0.123 0.000 0.191 393 E C 2.016 178.617 176.600 0.001 0.000 0.991 393 E CA 0.935 57.343 56.400 0.014 0.000 0.802 393 E CB -0.185 29.527 29.700 0.020 0.000 0.759 393 E HN 0.395 nan 8.360 nan 0.000 0.447 394 L N 0.544 121.780 121.223 0.022 0.000 2.013 394 L HA -0.200 4.066 4.340 -0.123 0.000 0.212 394 L C 2.116 178.954 176.870 -0.053 0.000 1.073 394 L CA 1.721 56.588 54.840 0.046 0.000 0.753 394 L CB -0.711 41.457 42.059 0.182 0.000 0.890 394 L HN 0.224 nan 8.230 nan 0.000 0.432 395 F N 0.433 120.138 119.950 -0.408 0.000 2.095 395 F HA -0.233 4.223 4.527 -0.119 0.000 0.298 395 F C 2.327 177.965 175.800 -0.271 0.000 1.104 395 F CA 2.051 59.669 58.000 -0.637 0.000 1.232 395 F CB -0.329 38.081 39.000 -0.982 0.000 0.987 395 F HN 0.219 nan 8.300 nan 0.000 0.475 396 E N -0.463 119.602 120.200 -0.226 0.000 2.085 396 E HA -0.248 4.029 4.350 -0.123 0.000 0.194 396 E C 2.140 178.593 176.600 -0.245 0.000 0.994 396 E CA 1.720 57.987 56.400 -0.222 0.000 0.801 396 E CB -0.294 29.386 29.700 -0.034 0.000 0.743 396 E HN 0.406 nan 8.360 nan 0.000 0.453 397 Q N -0.386 119.316 119.800 -0.164 0.000 2.378 397 Q HA 0.065 4.331 4.340 -0.123 0.000 0.205 397 Q C 2.026 177.955 176.000 -0.119 0.000 0.954 397 Q CA 0.509 56.245 55.803 -0.111 0.000 0.901 397 Q CB 0.195 28.901 28.738 -0.054 0.000 0.981 397 Q HN 0.396 nan 8.270 nan 0.000 0.483 398 L N -2.059 119.060 121.223 -0.173 0.000 2.609 398 L HA 0.460 4.726 4.340 -0.123 0.000 0.230 398 L C 1.198 177.971 176.870 -0.162 0.000 1.064 398 L CA 0.374 55.147 54.840 -0.112 0.000 0.873 398 L CB 0.231 42.285 42.059 -0.009 0.000 1.139 398 L HN 0.461 nan 8.230 nan 0.000 0.490 399 G N 1.136 109.695 108.800 -0.401 0.000 2.730 399 G HA2 -0.265 3.621 3.960 -0.123 0.000 0.686 399 G HA3 -0.265 3.621 3.960 -0.123 0.000 0.686 399 G C 0.308 175.081 174.900 -0.213 0.000 1.343 399 G CA 0.141 45.005 45.100 -0.393 0.000 0.826 399 G HN 0.298 nan 8.290 nan 0.000 0.582 400 E N -0.367 119.813 120.200 -0.033 0.000 2.049 400 E HA -0.270 4.006 4.350 -0.123 0.000 0.198 400 E C 2.018 178.786 176.600 0.281 0.000 1.007 400 E CA 2.328 58.899 56.400 0.285 0.000 0.809 400 E CB -0.229 29.656 29.700 0.309 0.000 0.749 400 E HN 0.762 nan 8.360 nan 0.000 0.450 401 Y N 1.063 121.419 120.300 0.093 0.000 2.097 401 Y HA -0.218 4.257 4.550 -0.125 0.000 0.282 401 Y C 2.134 178.072 175.900 0.063 0.000 1.152 401 Y CA 2.141 60.279 58.100 0.065 0.000 1.136 401 Y CB -0.280 38.200 38.460 0.032 0.000 0.975 401 Y HN -0.063 nan 8.280 nan 0.000 0.498 402 K N -0.234 120.122 120.400 -0.074 0.000 2.147 402 K HA -0.145 4.101 4.320 -0.123 0.000 0.205 402 K C 1.949 178.522 176.600 -0.046 0.000 1.049 402 K CA 1.392 57.586 56.287 -0.155 0.000 0.936 402 K CB -1.000 31.490 32.500 -0.017 0.000 0.722 402 K HN 0.412 nan 8.250 nan 0.000 0.446 403 F N 1.628 121.523 119.950 -0.091 0.000 2.146 403 F HA -0.157 4.294 4.527 -0.127 0.000 0.298 403 F C 1.860 177.641 175.800 -0.033 0.000 1.096 403 F CA 1.512 59.504 58.000 -0.014 0.000 1.275 403 F CB -0.237 38.837 39.000 0.124 0.000 1.008 403 F HN 0.077 nan 8.300 nan 0.000 0.480 404 Q N -0.051 119.692 119.800 -0.094 0.000 2.124 404 Q HA -0.212 4.054 4.340 -0.123 0.000 0.202 404 Q C 1.914 177.749 176.000 -0.275 0.000 0.977 404 Q CA 1.544 57.212 55.803 -0.225 0.000 0.850 404 Q CB -0.317 28.372 28.738 -0.080 0.000 0.901 404 Q HN 0.415 nan 8.270 nan 0.000 0.429 405 N N 0.663 119.183 118.700 -0.300 0.000 2.120 405 N HA -0.125 4.541 4.740 -0.123 0.000 0.188 405 N C 1.658 177.049 175.510 -0.198 0.000 1.024 405 N CA 1.375 54.262 53.050 -0.272 0.000 0.852 405 N CB -0.402 37.870 38.487 -0.358 0.000 1.003 405 N HN 0.234 nan 8.380 nan 0.000 0.424 406 A N 1.082 123.787 122.820 -0.192 0.000 1.978 406 A HA -0.055 4.191 4.320 -0.123 0.000 0.220 406 A C 2.346 179.828 177.584 -0.169 0.000 1.170 406 A CA 0.940 52.892 52.037 -0.141 0.000 0.636 406 A CB -0.615 18.335 19.000 -0.084 0.000 0.810 406 A HN 0.218 nan 8.150 nan 0.000 0.448 407 L N -1.109 119.941 121.223 -0.288 0.000 2.131 407 L HA -0.060 4.206 4.340 -0.123 0.000 0.206 407 L C 2.484 179.302 176.870 -0.086 0.000 1.087 407 L CA 0.550 55.256 54.840 -0.224 0.000 0.767 407 L CB -0.409 41.389 42.059 -0.435 0.000 0.917 407 L HN 0.351 nan 8.230 nan 0.000 0.441 408 L N -0.790 120.352 121.223 -0.134 0.000 2.042 408 L HA -0.224 4.042 4.340 -0.123 0.000 0.210 408 L C 2.497 179.348 176.870 -0.032 0.000 1.076 408 L CA 1.060 55.851 54.840 -0.081 0.000 0.749 408 L CB -0.425 41.575 42.059 -0.099 0.000 0.893 408 L HN 0.061 nan 8.230 nan 0.000 0.432 409 V N -0.552 119.332 119.914 -0.049 0.000 2.295 409 V HA -0.300 3.746 4.120 -0.123 0.000 0.246 409 V C 2.589 178.669 176.094 -0.025 0.000 1.049 409 V CA 1.845 64.124 62.300 -0.035 0.000 1.024 409 V CB -0.624 31.173 31.823 -0.043 0.000 0.648 409 V HN 0.392 nan 8.190 nan 0.000 0.447 410 R N -0.957 119.534 120.500 -0.016 0.000 2.080 410 R HA -0.202 4.064 4.340 -0.123 0.000 0.236 410 R C 2.322 178.573 176.300 -0.082 0.000 1.137 410 R CA 2.178 58.256 56.100 -0.037 0.000 0.943 410 R CB -0.454 29.842 30.300 -0.007 0.000 0.846 410 R HN 0.532 nan 8.270 nan 0.000 0.431 411 Y N -0.257 119.984 120.300 -0.098 0.000 2.314 411 Y HA -0.105 4.375 4.550 -0.117 0.000 0.293 411 Y C 2.445 178.292 175.900 -0.089 0.000 1.129 411 Y CA 1.624 59.670 58.100 -0.091 0.000 1.201 411 Y CB -0.159 38.225 38.460 -0.127 0.000 0.999 411 Y HN 0.137 nan 8.280 nan 0.000 0.541 412 T N -0.329 114.243 114.554 0.030 0.000 2.777 412 T HA -0.151 4.125 4.350 -0.123 0.000 0.266 412 T C 1.775 176.414 174.700 -0.103 0.000 1.040 412 T CA 1.337 63.414 62.100 -0.039 0.000 1.141 412 T CB -0.124 68.721 68.868 -0.039 0.000 0.868 412 T HN 0.269 nan 8.240 nan 0.000 0.444 413 K N 0.880 121.228 120.400 -0.088 0.000 2.211 413 K HA -0.018 4.228 4.320 -0.123 0.000 0.203 413 K C 2.297 178.826 176.600 -0.119 0.000 1.050 413 K CA 0.923 57.150 56.287 -0.100 0.000 0.945 413 K CB 0.011 32.471 32.500 -0.068 0.000 0.732 413 K HN 0.312 nan 8.250 nan 0.000 0.451 414 K N 0.430 120.749 120.400 -0.135 0.000 2.044 414 K HA -0.039 4.207 4.320 -0.123 0.000 0.204 414 K C 0.985 177.526 176.600 -0.098 0.000 1.049 414 K CA 1.161 57.366 56.287 -0.136 0.000 0.945 414 K CB 0.373 32.744 32.500 -0.216 0.000 0.724 414 K HN 0.024 nan 8.250 nan 0.000 0.440 415 V N -1.596 118.269 119.914 -0.082 0.000 2.468 415 V HA 0.246 4.292 4.120 -0.123 0.000 0.256 415 V C -2.622 173.400 176.094 -0.120 0.000 0.998 415 V CA -1.568 60.695 62.300 -0.061 0.000 1.114 415 V CB 0.908 32.747 31.823 0.027 0.000 1.378 415 V HN -0.075 nan 8.190 nan 0.000 0.573 416 P HA -0.171 nan 4.420 nan 0.000 0.218 416 P C 1.382 178.497 177.300 -0.309 0.000 1.146 416 P CA 1.539 64.349 63.100 -0.485 0.000 0.820 416 P CB 0.194 31.120 31.700 -1.290 0.000 0.778 417 Q N -1.137 118.569 119.800 -0.156 0.000 2.369 417 Q HA 0.008 4.274 4.340 -0.123 0.000 0.206 417 Q C 0.551 176.578 176.000 0.046 0.000 0.963 417 Q CA 0.363 56.170 55.803 0.007 0.000 0.894 417 Q CB -0.749 28.034 28.738 0.076 0.000 0.965 417 Q HN 0.122 nan 8.270 nan 0.000 0.475 418 V N 2.054 121.991 119.914 0.040 0.000 2.655 418 V HA -0.008 4.038 4.120 -0.123 0.000 0.300 418 V C 0.551 176.673 176.094 0.047 0.000 1.044 418 V CA -0.204 62.144 62.300 0.080 0.000 1.095 418 V CB 0.928 32.795 31.823 0.073 0.000 0.952 418 V HN 0.370 nan 8.190 nan 0.000 0.485 419 S N 3.202 118.934 115.700 0.053 0.000 2.546 419 S HA -0.031 4.366 4.470 -0.123 0.000 0.290 419 S C 1.296 175.907 174.600 0.019 0.000 1.290 419 S CA 0.274 58.493 58.200 0.032 0.000 1.069 419 S CB 0.769 63.984 63.200 0.025 0.000 0.846 419 S HN 0.816 nan 8.310 nan 0.000 0.495 420 T N 5.131 119.695 114.554 0.017 0.000 2.721 420 T HA -0.071 4.205 4.350 -0.123 0.000 0.268 420 T C -0.931 173.771 174.700 0.003 0.000 1.038 420 T CA 2.063 64.170 62.100 0.011 0.000 1.145 420 T CB -1.416 67.463 68.868 0.019 0.000 0.858 420 T HN 0.639 nan 8.240 nan 0.000 0.459 421 P HA -0.008 nan 4.420 nan 0.000 0.215 421 P C 1.701 178.995 177.300 -0.009 0.000 1.157 421 P CA 1.111 64.212 63.100 0.001 0.000 0.859 421 P CB -0.235 31.467 31.700 0.003 0.000 0.786 422 T N 0.001 114.552 114.554 -0.005 0.000 2.684 422 T HA -0.130 4.146 4.350 -0.123 0.000 0.267 422 T C 1.782 176.457 174.700 -0.042 0.000 1.036 422 T CA 1.146 63.237 62.100 -0.015 0.000 1.148 422 T CB -1.023 67.850 68.868 0.009 0.000 0.863 422 T HN 0.021 nan 8.240 nan 0.000 0.436 423 L N 0.564 121.767 121.223 -0.033 0.000 2.012 423 L HA -0.125 4.141 4.340 -0.123 0.000 0.210 423 L C 2.680 179.504 176.870 -0.077 0.000 1.073 423 L CA 1.069 55.876 54.840 -0.054 0.000 0.748 423 L CB -0.624 41.419 42.059 -0.026 0.000 0.891 423 L HN 0.152 nan 8.230 nan 0.000 0.431 424 V N -0.006 119.879 119.914 -0.050 0.000 2.295 424 V HA -0.321 3.725 4.120 -0.123 0.000 0.246 424 V C 2.484 178.542 176.094 -0.061 0.000 1.049 424 V CA 2.179 64.450 62.300 -0.048 0.000 1.024 424 V CB -0.434 31.378 31.823 -0.018 0.000 0.648 424 V HN 0.532 nan 8.190 nan 0.000 0.447 425 E N 0.196 120.364 120.200 -0.053 0.000 2.031 425 E HA -0.194 4.082 4.350 -0.123 0.000 0.193 425 E C 2.100 178.640 176.600 -0.100 0.000 0.994 425 E CA 1.983 58.351 56.400 -0.053 0.000 0.800 425 E CB -0.381 29.298 29.700 -0.034 0.000 0.752 425 E HN 0.271 nan 8.360 nan 0.000 0.447 426 V N 0.625 120.456 119.914 -0.138 0.000 2.287 426 V HA -0.289 3.757 4.120 -0.123 0.000 0.248 426 V C 2.425 178.340 176.094 -0.298 0.000 1.053 426 V CA 2.130 64.296 62.300 -0.223 0.000 1.027 426 V CB -0.590 31.079 31.823 -0.257 0.000 0.646 426 V HN 0.330 nan 8.190 nan 0.000 0.447 427 S N -0.755 114.776 115.700 -0.282 0.000 2.402 427 S HA -0.132 4.264 4.470 -0.123 0.000 0.229 427 S C 2.028 176.488 174.600 -0.233 0.000 1.021 427 S CA 1.139 59.149 58.200 -0.316 0.000 0.974 427 S CB -0.261 62.794 63.200 -0.242 0.000 0.800 427 S HN 0.553 nan 8.310 nan 0.000 0.484 428 R N 1.494 121.906 120.500 -0.147 0.000 2.075 428 R HA 0.044 4.310 4.340 -0.123 0.000 0.232 428 R C 1.892 178.138 176.300 -0.090 0.000 1.126 428 R CA 1.206 57.257 56.100 -0.081 0.000 0.963 428 R CB -0.405 29.881 30.300 -0.024 0.000 0.858 428 R HN 0.314 nan 8.270 nan 0.000 0.435 429 N N 1.148 119.774 118.700 -0.124 0.000 2.104 429 N HA -0.133 4.533 4.740 -0.123 0.000 0.190 429 N C 1.885 177.239 175.510 -0.259 0.000 1.024 429 N CA 1.136 54.098 53.050 -0.147 0.000 0.853 429 N CB -0.302 38.099 38.487 -0.142 0.000 1.008 429 N HN 0.179 nan 8.380 nan 0.000 0.424 430 L N -0.001 121.041 121.223 -0.302 0.000 2.131 430 L HA -0.084 4.182 4.340 -0.123 0.000 0.210 430 L C 2.282 179.033 176.870 -0.198 0.000 1.092 430 L CA 1.238 55.879 54.840 -0.333 0.000 0.759 430 L CB -0.729 41.077 42.059 -0.422 0.000 0.903 430 L HN 0.237 nan 8.230 nan 0.000 0.435 431 G N -0.295 108.422 108.800 -0.138 0.000 2.421 431 G HA2 -0.172 3.714 3.960 -0.123 0.000 0.217 431 G HA3 -0.172 3.714 3.960 -0.123 0.000 0.217 431 G C 1.651 176.651 174.900 0.165 0.000 1.143 431 G CA 0.119 45.275 45.100 0.094 0.000 0.784 431 G HN 0.287 nan 8.290 nan 0.000 0.541 432 K N 0.222 120.634 120.400 0.020 0.000 2.283 432 K HA 0.026 4.272 4.320 -0.123 0.000 0.202 432 K C 2.406 178.994 176.600 -0.020 0.000 1.048 432 K CA 0.519 56.831 56.287 0.042 0.000 0.948 432 K CB -0.035 32.510 32.500 0.075 0.000 0.742 432 K HN 0.221 nan 8.250 nan 0.000 0.458 433 V N 0.799 120.583 119.914 -0.217 0.000 2.407 433 V HA -0.184 3.862 4.120 -0.123 0.000 0.248 433 V C 2.348 178.346 176.094 -0.160 0.000 1.055 433 V CA 2.152 64.308 62.300 -0.239 0.000 1.049 433 V CB -0.842 30.747 31.823 -0.389 0.000 0.662 433 V HN 0.468 nan 8.190 nan 0.000 0.455 434 G N -0.455 108.216 108.800 -0.215 0.000 2.418 434 G HA2 -0.215 3.671 3.960 -0.123 0.000 0.217 434 G HA3 -0.215 3.671 3.960 -0.123 0.000 0.217 434 G C 1.818 176.009 174.900 -1.181 0.000 1.158 434 G CA 1.157 45.807 45.100 -0.750 0.000 0.771 434 G HN 0.532 nan 8.290 nan 0.000 0.545 435 S N -0.215 115.115 115.700 -0.618 0.000 2.387 435 S HA -0.073 4.323 4.470 -0.123 0.000 0.226 435 S C 2.289 176.770 174.600 -0.197 0.000 1.026 435 S CA 1.395 59.404 58.200 -0.320 0.000 0.972 435 S CB -0.052 63.180 63.200 0.054 0.000 0.814 435 S HN 0.394 nan 8.310 nan 0.000 0.477 436 K N 0.364 120.708 120.400 -0.092 0.000 2.167 436 K HA 0.045 4.291 4.320 -0.123 0.000 0.203 436 K C 1.812 178.339 176.600 -0.123 0.000 1.052 436 K CA 1.184 57.452 56.287 -0.031 0.000 0.956 436 K CB -0.757 31.833 32.500 0.149 0.000 0.735 436 K HN 0.662 nan 8.250 nan 0.000 0.451 437 c N -1.237 117.286 118.600 -0.129 0.000 2.800 437 c HA 0.319 4.815 4.570 -0.123 0.000 0.379 437 c C 2.609 176.608 174.090 -0.152 0.000 1.304 437 c CA -0.189 56.096 56.329 -0.074 0.000 1.960 437 c CB -0.756 41.789 42.510 0.060 0.000 2.599 437 c HN 0.691 nan 8.230 nan 0.000 0.578 438 c N 1.325 119.761 118.600 -0.273 0.000 2.422 438 c HA -0.076 4.420 4.570 -0.123 0.000 0.286 438 c C 2.728 176.740 174.090 -0.130 0.000 1.412 438 c CA 0.875 57.083 56.329 -0.203 0.000 1.786 438 c CB -1.093 41.231 42.510 -0.310 0.000 1.835 438 c HN 0.566 nan 8.230 nan 0.000 0.533 439 K N 0.619 120.891 120.400 -0.213 0.000 1.991 439 K HA -0.077 4.169 4.320 -0.123 0.000 0.212 439 K C 0.844 177.372 176.600 -0.119 0.000 1.049 439 K CA 1.185 57.361 56.287 -0.185 0.000 0.932 439 K CB -0.734 31.579 32.500 -0.313 0.000 0.717 439 K HN 0.589 nan 8.250 nan 0.000 0.441 440 H N 0.816 119.877 119.070 -0.016 0.000 3.025 440 H HA -0.005 4.475 4.556 -0.127 0.000 0.365 440 H C -1.968 173.356 175.328 -0.006 0.000 1.204 440 H CA -0.811 55.231 56.048 -0.010 0.000 1.406 440 H CB -0.859 28.895 29.762 -0.013 0.000 1.355 440 H HN 0.088 nan 8.280 nan 0.000 0.610 441 P HA 0.105 nan 4.420 nan 0.000 0.282 441 P C 0.419 177.756 177.300 0.062 0.000 1.259 441 P CA -0.499 62.645 63.100 0.073 0.000 0.826 441 P CB 0.770 32.501 31.700 0.051 0.000 1.064 442 E N 1.190 121.416 120.200 0.044 0.000 2.253 442 E HA -0.250 4.026 4.350 -0.123 0.000 0.202 442 E C 1.844 178.465 176.600 0.035 0.000 1.014 442 E CA 2.090 58.512 56.400 0.037 0.000 0.823 442 E CB -1.084 28.635 29.700 0.032 0.000 0.736 442 E HN 0.497 nan 8.360 nan 0.000 0.478 443 A N 0.364 123.200 122.820 0.027 0.000 1.969 443 A HA -0.111 4.135 4.320 -0.123 0.000 0.218 443 A C 1.725 179.306 177.584 -0.004 0.000 1.169 443 A CA 1.132 53.179 52.037 0.017 0.000 0.635 443 A CB 0.078 19.079 19.000 0.001 0.000 0.810 443 A HN -0.023 nan 8.150 nan 0.000 0.445 444 K N -1.006 119.378 120.400 -0.027 0.000 2.358 444 K HA 0.209 4.455 4.320 -0.123 0.000 0.200 444 K C 1.603 178.172 176.600 -0.052 0.000 1.030 444 K CA -0.126 56.099 56.287 -0.102 0.000 1.097 444 K CB 0.345 32.683 32.500 -0.269 0.000 0.862 444 K HN 0.391 nan 8.250 nan 0.000 0.534 445 R N 0.640 121.158 120.500 0.030 0.000 2.062 445 R HA 0.071 4.337 4.340 -0.123 0.000 0.231 445 R C 2.294 178.619 176.300 0.041 0.000 1.136 445 R CA 1.246 57.385 56.100 0.065 0.000 0.948 445 R CB -0.045 30.287 30.300 0.052 0.000 0.845 445 R HN 0.092 nan 8.270 nan 0.000 0.430 446 M N 0.861 120.474 119.600 0.021 0.000 2.086 446 M HA -0.089 4.317 4.480 -0.123 0.000 0.261 446 M C -0.963 175.342 176.300 0.008 0.000 1.067 446 M CA 1.679 56.982 55.300 0.006 0.000 1.116 446 M CB -0.684 31.910 32.600 -0.011 0.000 1.348 446 M HN -0.024 nan 8.290 nan 0.000 0.407 447 P HA -0.111 nan 4.420 nan 0.000 0.217 447 P C 1.739 179.047 177.300 0.013 0.000 1.151 447 P CA 1.228 64.324 63.100 -0.007 0.000 0.828 447 P CB -0.437 31.242 31.700 -0.036 0.000 0.788 448 c N 0.362 118.975 118.600 0.022 0.000 2.418 448 c HA -0.069 4.427 4.570 -0.123 0.000 0.280 448 c C 3.013 177.183 174.090 0.133 0.000 1.223 448 c CA 1.988 58.364 56.329 0.077 0.000 1.736 448 c CB -1.530 41.074 42.510 0.156 0.000 2.056 448 c HN 0.250 nan 8.230 nan 0.000 0.459 449 A N -0.236 122.648 122.820 0.106 0.000 1.835 449 A HA -0.237 4.009 4.320 -0.123 0.000 0.215 449 A C 2.148 179.780 177.584 0.079 0.000 1.199 449 A CA 2.057 54.148 52.037 0.091 0.000 0.615 449 A CB -1.223 17.800 19.000 0.038 0.000 0.838 449 A HN 0.795 nan 8.150 nan 0.000 0.444 450 E N -0.649 119.577 120.200 0.044 0.000 2.153 450 E HA -0.213 4.063 4.350 -0.123 0.000 0.194 450 E C 1.170 177.800 176.600 0.051 0.000 0.988 450 E CA 1.309 57.727 56.400 0.029 0.000 0.811 450 E CB -0.075 29.622 29.700 -0.006 0.000 0.746 450 E HN 0.546 nan 8.360 nan 0.000 0.466 451 D N -0.568 119.876 120.400 0.073 0.000 2.194 451 D HA -0.137 4.429 4.640 -0.123 0.000 0.204 451 D C 1.497 177.882 176.300 0.142 0.000 0.964 451 D CA 0.629 54.684 54.000 0.092 0.000 0.846 451 D CB -0.245 40.607 40.800 0.087 0.000 0.962 451 D HN 0.384 nan 8.370 nan 0.000 0.490 452 Y N 1.332 121.628 120.300 -0.007 0.000 2.163 452 Y HA -0.154 4.303 4.550 -0.155 0.000 0.288 452 Y C 2.311 178.189 175.900 -0.036 0.000 1.136 452 Y CA 0.488 58.577 58.100 -0.019 0.000 1.147 452 Y CB 0.032 38.484 38.460 -0.013 0.000 0.987 452 Y HN -0.128 nan 8.280 nan 0.000 0.509 453 L N -0.418 120.834 121.223 0.048 0.000 2.081 453 L HA -0.298 3.968 4.340 -0.123 0.000 0.212 453 L C 2.481 179.330 176.870 -0.036 0.000 1.080 453 L CA 1.478 56.278 54.840 -0.067 0.000 0.754 453 L CB -0.646 41.390 42.059 -0.038 0.000 0.893 453 L HN 0.161 nan 8.230 nan 0.000 0.433 454 S N -0.744 114.964 115.700 0.013 0.000 2.402 454 S HA -0.117 4.279 4.470 -0.123 0.000 0.229 454 S C 2.013 176.601 174.600 -0.019 0.000 1.021 454 S CA 0.982 59.181 58.200 -0.002 0.000 0.974 454 S CB -0.089 63.114 63.200 0.005 0.000 0.800 454 S HN 0.169 nan 8.310 nan 0.000 0.484 455 V N 1.328 121.254 119.914 0.019 0.000 2.270 455 V HA -0.113 3.933 4.120 -0.123 0.000 0.245 455 V C 2.316 178.400 176.094 -0.017 0.000 1.043 455 V CA 1.386 63.693 62.300 0.011 0.000 1.014 455 V CB -0.680 31.199 31.823 0.094 0.000 0.645 455 V HN 0.335 nan 8.190 nan 0.000 0.447 456 V N -0.023 119.872 119.914 -0.032 0.000 2.343 456 V HA -0.243 3.803 4.120 -0.123 0.000 0.247 456 V C 2.271 178.265 176.094 -0.166 0.000 1.051 456 V CA 1.896 64.124 62.300 -0.120 0.000 1.036 456 V CB -0.604 31.083 31.823 -0.228 0.000 0.654 456 V HN 0.451 nan 8.190 nan 0.000 0.451 457 L N 0.439 121.556 121.223 -0.176 0.000 2.275 457 L HA -0.131 4.135 4.340 -0.123 0.000 0.215 457 L C 2.330 179.127 176.870 -0.121 0.000 1.119 457 L CA 1.493 56.196 54.840 -0.229 0.000 0.790 457 L CB -0.735 41.199 42.059 -0.208 0.000 0.919 457 L HN 0.440 nan 8.230 nan 0.000 0.443 458 N N 0.051 118.708 118.700 -0.072 0.000 2.188 458 N HA -0.193 4.473 4.740 -0.123 0.000 0.184 458 N C 1.869 177.351 175.510 -0.046 0.000 1.018 458 N CA 1.161 54.188 53.050 -0.039 0.000 0.858 458 N CB 0.098 38.552 38.487 -0.055 0.000 0.989 458 N HN 0.289 nan 8.380 nan 0.000 0.426 459 Q N -0.331 119.430 119.800 -0.065 0.000 2.002 459 Q HA -0.169 4.097 4.340 -0.123 0.000 0.204 459 Q C 1.950 177.924 176.000 -0.044 0.000 0.988 459 Q CA 1.652 57.424 55.803 -0.052 0.000 0.843 459 Q CB -0.395 28.308 28.738 -0.060 0.000 0.908 459 Q HN 0.387 nan 8.270 nan 0.000 0.420 460 L N 0.641 121.811 121.223 -0.088 0.000 2.021 460 L HA -0.255 4.011 4.340 -0.123 0.000 0.215 460 L C 2.159 179.035 176.870 0.009 0.000 1.074 460 L CA 1.918 56.710 54.840 -0.080 0.000 0.760 460 L CB -0.938 40.991 42.059 -0.217 0.000 0.889 460 L HN 0.344 nan 8.230 nan 0.000 0.433 461 c N -1.374 117.237 118.600 0.018 0.000 2.425 461 c HA -0.102 4.394 4.570 -0.123 0.000 0.277 461 c C 2.863 177.009 174.090 0.094 0.000 1.280 461 c CA 0.974 57.360 56.329 0.094 0.000 1.744 461 c CB -1.155 41.423 42.510 0.114 0.000 1.989 461 c HN 0.671 nan 8.230 nan 0.000 0.491 462 V N -0.804 119.134 119.914 0.039 0.000 2.649 462 V HA -0.009 4.037 4.120 -0.123 0.000 0.248 462 V C 2.030 178.149 176.094 0.041 0.000 1.054 462 V CA 1.588 63.901 62.300 0.022 0.000 1.073 462 V CB -0.852 30.951 31.823 -0.034 0.000 0.699 462 V HN 0.550 nan 8.190 nan 0.000 0.463 463 L N 0.348 121.598 121.223 0.045 0.000 2.056 463 L HA -0.121 4.145 4.340 -0.123 0.000 0.207 463 L C 2.807 179.720 176.870 0.072 0.000 1.078 463 L CA 2.427 57.295 54.840 0.046 0.000 0.749 463 L CB -0.902 41.177 42.059 0.032 0.000 0.901 463 L HN 0.507 nan 8.230 nan 0.000 0.433 464 H N 0.065 119.141 119.070 0.010 0.000 2.423 464 H HA -0.201 4.279 4.556 -0.127 0.000 0.297 464 H C 2.169 177.511 175.328 0.025 0.000 1.075 464 H CA 1.626 57.688 56.048 0.023 0.000 1.342 464 H CB 0.186 29.973 29.762 0.042 0.000 1.395 464 H HN 0.307 nan 8.280 nan 0.000 0.530 465 E N 0.154 120.400 120.200 0.077 0.000 2.409 465 E HA -0.167 4.109 4.350 -0.123 0.000 0.198 465 E C 2.208 178.782 176.600 -0.043 0.000 1.024 465 E CA 1.048 57.458 56.400 0.017 0.000 0.861 465 E CB -0.010 29.726 29.700 0.060 0.000 0.788 465 E HN 0.649 nan 8.360 nan 0.000 0.521 466 K N 0.380 120.754 120.400 -0.043 0.000 2.116 466 K HA -0.037 4.209 4.320 -0.123 0.000 0.203 466 K C 1.383 177.943 176.600 -0.067 0.000 1.052 466 K CA 1.474 57.742 56.287 -0.032 0.000 0.952 466 K CB -0.478 32.016 32.500 -0.010 0.000 0.729 466 K HN 0.288 nan 8.250 nan 0.000 0.446 467 T N -0.410 114.067 114.554 -0.128 0.000 3.296 467 T HA 0.353 4.629 4.350 -0.123 0.000 0.333 467 T C -3.261 171.262 174.700 -0.295 0.000 1.280 467 T CA -1.700 60.313 62.100 -0.145 0.000 1.558 467 T CB 1.250 70.067 68.868 -0.085 0.000 0.929 467 T HN 0.126 nan 8.240 nan 0.000 0.596 468 P HA 0.222 nan 4.420 nan 0.000 0.267 468 P C 0.838 178.019 177.300 -0.199 0.000 1.209 468 P CA -0.244 62.540 63.100 -0.527 0.000 0.763 468 P CB 1.361 32.928 31.700 -0.221 0.000 0.816 469 V N -0.214 119.668 119.914 -0.053 0.000 3.392 469 V HA 0.289 4.335 4.120 -0.123 0.000 0.285 469 V C 0.429 176.636 176.094 0.189 0.000 1.582 469 V CA 0.082 62.434 62.300 0.087 0.000 1.034 469 V CB 0.249 32.113 31.823 0.068 0.000 0.846 469 V HN 0.509 nan 8.190 nan 0.000 0.431 470 S N 1.383 117.305 115.700 0.370 0.000 2.733 470 S HA 0.406 4.802 4.470 -0.123 0.000 0.307 470 S C 0.325 175.013 174.600 0.147 0.000 1.127 470 S CA -0.321 58.000 58.200 0.201 0.000 1.097 470 S CB 1.227 64.493 63.200 0.109 0.000 1.003 470 S HN 0.394 nan 8.310 nan 0.000 0.477 471 D N 3.912 124.365 120.400 0.089 0.000 2.264 471 D HA -0.054 4.512 4.640 -0.123 0.000 0.208 471 D C 1.668 177.968 176.300 0.000 0.000 0.966 471 D CA 0.820 54.852 54.000 0.055 0.000 0.864 471 D CB 0.122 40.942 40.800 0.034 0.000 0.933 471 D HN 0.575 nan 8.370 nan 0.000 0.499 472 R N 0.334 120.820 120.500 -0.023 0.000 2.115 472 R HA 0.004 4.270 4.340 -0.123 0.000 0.226 472 R C 2.328 178.541 176.300 -0.146 0.000 1.100 472 R CA 0.384 56.433 56.100 -0.084 0.000 0.980 472 R CB -0.119 30.138 30.300 -0.073 0.000 0.875 472 R HN 0.065 nan 8.270 nan 0.000 0.445 473 V N 0.367 120.207 119.914 -0.123 0.000 2.379 473 V HA -0.194 3.852 4.120 -0.123 0.000 0.245 473 V C 2.085 178.111 176.094 -0.114 0.000 1.044 473 V CA 1.989 64.203 62.300 -0.144 0.000 1.036 473 V CB -0.358 31.139 31.823 -0.543 0.000 0.664 473 V HN 0.354 nan 8.190 nan 0.000 0.453 474 T N 0.047 114.571 114.554 -0.050 0.000 2.684 474 T HA -0.285 3.991 4.350 -0.123 0.000 0.267 474 T C 1.933 176.636 174.700 0.004 0.000 1.036 474 T CA 2.198 64.332 62.100 0.057 0.000 1.148 474 T CB -0.229 68.711 68.868 0.121 0.000 0.863 474 T HN 0.527 nan 8.240 nan 0.000 0.436 475 K N 0.298 120.673 120.400 -0.042 0.000 2.009 475 K HA -0.106 4.140 4.320 -0.123 0.000 0.210 475 K C 2.422 178.955 176.600 -0.111 0.000 1.049 475 K CA 1.700 57.949 56.287 -0.064 0.000 0.929 475 K CB -0.642 31.809 32.500 -0.081 0.000 0.714 475 K HN 0.298 nan 8.250 nan 0.000 0.440 476 c N 0.429 118.882 118.600 -0.244 0.000 2.419 476 c HA -0.053 4.443 4.570 -0.123 0.000 0.281 476 c C 2.712 176.715 174.090 -0.144 0.000 1.336 476 c CA 0.459 56.557 56.329 -0.385 0.000 1.770 476 c CB -1.004 40.849 42.510 -1.096 0.000 1.929 476 c HN 0.688 nan 8.230 nan 0.000 0.509 477 c N 0.155 118.758 118.600 0.006 0.000 2.512 477 c HA 0.004 4.500 4.570 -0.123 0.000 0.276 477 c C 2.676 176.890 174.090 0.207 0.000 1.368 477 c CA 1.590 58.015 56.329 0.160 0.000 1.755 477 c CB -1.318 41.299 42.510 0.180 0.000 2.008 477 c HN 0.824 nan 8.230 nan 0.000 0.511 478 T N -2.722 111.912 114.554 0.133 0.000 2.990 478 T HA 0.062 4.338 4.350 -0.123 0.000 0.250 478 T C 1.437 176.241 174.700 0.173 0.000 1.041 478 T CA 0.381 62.570 62.100 0.148 0.000 1.010 478 T CB -0.237 68.655 68.868 0.040 0.000 1.003 478 T HN 0.500 nan 8.240 nan 0.000 0.499 479 E N 1.515 121.777 120.200 0.104 0.000 2.077 479 E HA -0.034 4.242 4.350 -0.123 0.000 0.193 479 E C 0.435 177.105 176.600 0.117 0.000 0.989 479 E CA 1.045 57.490 56.400 0.075 0.000 0.800 479 E CB 0.150 29.854 29.700 0.005 0.000 0.746 479 E HN 0.554 nan 8.360 nan 0.000 0.452 480 S N -1.131 114.633 115.700 0.106 0.000 2.570 480 S HA 0.079 4.475 4.470 -0.123 0.000 0.286 480 S C 0.092 174.594 174.600 -0.164 0.000 1.143 480 S CA -0.795 57.412 58.200 0.013 0.000 0.921 480 S CB 1.125 64.309 63.200 -0.027 0.000 1.108 480 S HN 0.109 nan 8.310 nan 0.000 0.456 481 L N 5.193 126.072 121.223 -0.574 0.000 2.017 481 L HA 0.110 4.376 4.340 -0.123 0.000 0.208 481 L C 2.167 178.851 176.870 -0.311 0.000 1.073 481 L CA 2.220 56.620 54.840 -0.734 0.000 0.745 481 L CB -0.788 40.523 42.059 -1.246 0.000 0.894 481 L HN 0.734 nan 8.230 nan 0.000 0.432 482 V N -0.316 119.458 119.914 -0.233 0.000 2.626 482 V HA -0.213 3.833 4.120 -0.123 0.000 0.252 482 V C 1.615 177.654 176.094 -0.092 0.000 1.067 482 V CA 1.878 64.099 62.300 -0.132 0.000 1.081 482 V CB -0.895 30.861 31.823 -0.112 0.000 0.686 482 V HN 0.550 nan 8.190 nan 0.000 0.468 483 N N -0.763 117.886 118.700 -0.084 0.000 2.268 483 N HA 0.112 4.778 4.740 -0.123 0.000 0.204 483 N C 1.676 177.165 175.510 -0.035 0.000 1.124 483 N CA -0.270 52.745 53.050 -0.060 0.000 0.838 483 N CB 0.145 38.595 38.487 -0.061 0.000 0.994 483 N HN 0.378 nan 8.380 nan 0.000 0.489 484 R N 0.875 121.370 120.500 -0.009 0.000 2.094 484 R HA -0.097 4.169 4.340 -0.123 0.000 0.239 484 R C 2.155 178.566 176.300 0.186 0.000 1.137 484 R CA 1.183 57.333 56.100 0.084 0.000 0.943 484 R CB -0.154 30.229 30.300 0.138 0.000 0.850 484 R HN 0.175 nan 8.270 nan 0.000 0.433 485 R N 0.598 121.180 120.500 0.137 0.000 2.080 485 R HA -0.098 4.168 4.340 -0.123 0.000 0.236 485 R C -0.805 175.561 176.300 0.109 0.000 1.137 485 R CA 1.770 57.958 56.100 0.147 0.000 0.943 485 R CB -1.407 28.931 30.300 0.064 0.000 0.846 485 R HN 0.174 nan 8.270 nan 0.000 0.431 486 P HA -0.088 nan 4.420 nan 0.000 0.218 486 P C 1.653 178.939 177.300 -0.024 0.000 1.149 486 P CA 0.862 63.960 63.100 -0.003 0.000 0.817 486 P CB -0.269 31.410 31.700 -0.035 0.000 0.785 487 c N -1.760 116.804 118.600 -0.060 0.000 2.413 487 c HA -0.156 4.340 4.570 -0.123 0.000 0.276 487 c C 2.390 176.345 174.090 -0.225 0.000 1.236 487 c CA 0.820 57.045 56.329 -0.174 0.000 1.735 487 c CB -2.083 40.266 42.510 -0.268 0.000 2.031 487 c HN 0.069 nan 8.230 nan 0.000 0.474 488 F N 1.140 121.062 119.950 -0.047 0.000 2.186 488 F HA -0.058 4.399 4.527 -0.118 0.000 0.299 488 F C 2.796 178.519 175.800 -0.128 0.000 1.090 488 F CA 1.848 59.803 58.000 -0.074 0.000 1.307 488 F CB -0.807 38.204 39.000 0.018 0.000 1.019 488 F HN 0.115 nan 8.300 nan 0.000 0.489 489 S N -0.297 115.461 115.700 0.098 0.000 2.399 489 S HA -0.154 4.242 4.470 -0.123 0.000 0.231 489 S C 2.275 176.854 174.600 -0.036 0.000 1.022 489 S CA 0.985 59.195 58.200 0.018 0.000 0.983 489 S CB -0.536 62.681 63.200 0.028 0.000 0.803 489 S HN 0.356 nan 8.310 nan 0.000 0.480 490 A N 0.867 123.658 122.820 -0.048 0.000 2.014 490 A HA 0.217 4.463 4.320 -0.123 0.000 0.218 490 A C 0.863 178.399 177.584 -0.081 0.000 1.163 490 A CA 0.382 52.381 52.037 -0.063 0.000 0.652 490 A CB -0.371 18.588 19.000 -0.069 0.000 0.808 490 A HN 0.410 nan 8.150 nan 0.000 0.449 491 L N -0.118 121.043 121.223 -0.103 0.000 2.456 491 L HA 0.155 4.421 4.340 -0.123 0.000 0.272 491 L C 1.210 178.015 176.870 -0.110 0.000 1.189 491 L CA -0.192 54.581 54.840 -0.111 0.000 0.846 491 L CB 0.664 42.646 42.059 -0.128 0.000 1.111 491 L HN 0.416 nan 8.230 nan 0.000 0.475 492 E N 2.175 122.321 120.200 -0.090 0.000 2.831 492 E HA 0.219 4.495 4.350 -0.123 0.000 0.254 492 E C -0.804 175.748 176.600 -0.080 0.000 1.015 492 E CA 0.025 56.376 56.400 -0.081 0.000 1.016 492 E CB 0.661 30.328 29.700 -0.055 0.000 2.665 492 E HN 0.313 nan 8.360 nan 0.000 0.583 493 V N 0.412 120.294 119.914 -0.054 0.000 2.656 493 V HA 0.533 4.579 4.120 -0.123 0.000 0.307 493 V C -0.895 175.184 176.094 -0.024 0.000 1.051 493 V CA -0.967 61.307 62.300 -0.043 0.000 0.893 493 V CB 1.705 33.515 31.823 -0.022 0.000 0.999 493 V HN 0.339 nan 8.190 nan 0.000 0.426 494 D N 3.433 123.820 120.400 -0.022 0.000 2.342 494 D HA 0.152 4.718 4.640 -0.123 0.000 0.260 494 D C 0.977 177.315 176.300 0.064 0.000 1.278 494 D CA 0.435 54.442 54.000 0.012 0.000 0.910 494 D CB 1.382 42.187 40.800 0.009 0.000 1.079 494 D HN 0.795 nan 8.370 nan 0.000 0.496 495 E N 1.075 121.300 120.200 0.042 0.000 2.208 495 E HA -0.105 4.171 4.350 -0.123 0.000 0.193 495 E C 1.621 178.254 176.600 0.055 0.000 0.988 495 E CA 0.990 57.416 56.400 0.044 0.000 0.828 495 E CB 0.227 29.938 29.700 0.018 0.000 0.763 495 E HN 0.586 nan 8.360 nan 0.000 0.478 496 T N -1.646 112.946 114.554 0.063 0.000 3.148 496 T HA -0.084 4.192 4.350 -0.123 0.000 0.253 496 T C 0.379 175.133 174.700 0.089 0.000 1.134 496 T CA -0.318 61.816 62.100 0.056 0.000 1.051 496 T CB -0.326 68.568 68.868 0.043 0.000 0.959 496 T HN 0.059 nan 8.240 nan 0.000 0.525 497 Y N 3.763 124.061 120.300 -0.004 0.000 2.465 497 Y HA 0.403 4.881 4.550 -0.121 0.000 0.331 497 Y C -0.005 175.894 175.900 -0.001 0.000 1.102 497 Y CA -1.797 56.303 58.100 0.001 0.000 1.358 497 Y CB 0.485 38.945 38.460 0.001 0.000 1.213 497 Y HN 0.178 nan 8.280 nan 0.000 0.525 498 V N 6.805 126.348 119.914 -0.617 0.000 2.385 498 V HA 0.478 4.524 4.120 -0.123 0.000 0.269 498 V C -2.450 173.054 176.094 -0.983 0.000 1.043 498 V CA -2.437 59.512 62.300 -0.586 0.000 0.906 498 V CB 0.366 32.026 31.823 -0.272 0.000 0.995 498 V HN 0.708 nan 8.190 nan 0.000 0.467 499 P HA 0.151 nan 4.420 nan 0.000 0.267 499 P C -0.309 176.887 177.300 -0.174 0.000 1.201 499 P CA 0.063 62.911 63.100 -0.419 0.000 0.775 499 P CB 0.495 32.064 31.700 -0.219 0.000 0.854 500 K N 1.760 122.179 120.400 0.033 0.000 2.110 500 K HA 0.234 4.480 4.320 -0.123 0.000 0.263 500 K C 0.459 177.204 176.600 0.242 0.000 0.975 500 K CA -0.437 55.922 56.287 0.119 0.000 0.895 500 K CB 0.937 33.539 32.500 0.170 0.000 1.060 500 K HN 0.456 nan 8.250 nan 0.000 0.448 501 E N 0.765 121.080 120.200 0.192 0.000 4.034 501 E HA 0.167 4.443 4.350 -0.123 0.000 0.297 501 E C -0.656 176.068 176.600 0.205 0.000 1.372 501 E CA -0.656 55.895 56.400 0.253 0.000 1.555 501 E CB 0.333 30.130 29.700 0.160 0.000 1.488 501 E HN 0.287 nan 8.360 nan 0.000 0.782 502 F N 0.619 120.580 119.950 0.018 0.000 2.380 502 F HA 0.348 4.802 4.527 -0.122 0.000 0.321 502 F C -0.267 175.498 175.800 -0.059 0.000 1.103 502 F CA -0.162 57.820 58.000 -0.031 0.000 1.067 502 F CB 0.925 39.895 39.000 -0.052 0.000 1.265 502 F HN 0.298 nan 8.300 nan 0.000 0.517 503 N N 2.655 121.015 118.700 -0.567 0.000 3.507 503 N HA 0.223 4.889 4.740 -0.123 0.000 0.212 503 N C -0.429 174.556 175.510 -0.874 0.000 1.340 503 N CA 0.146 52.957 53.050 -0.398 0.000 0.844 503 N CB 0.875 39.193 38.487 -0.283 0.000 1.647 503 N HN 0.762 nan 8.380 nan 0.000 0.694 504 A N 1.659 124.173 122.820 -0.510 0.000 2.186 504 A HA -0.121 4.125 4.320 -0.123 0.000 0.219 504 A C 1.663 178.819 177.584 -0.714 0.000 1.159 504 A CA 1.092 52.730 52.037 -0.665 0.000 0.680 504 A CB -0.072 18.890 19.000 -0.063 0.000 0.787 504 A HN 0.683 nan 8.150 nan 0.000 0.467 505 E N -0.826 119.080 120.200 -0.490 0.000 2.371 505 E HA -0.035 4.241 4.350 -0.123 0.000 0.194 505 E C 1.780 178.154 176.600 -0.377 0.000 1.012 505 E CA 0.929 57.120 56.400 -0.349 0.000 0.860 505 E CB -0.408 29.169 29.700 -0.204 0.000 0.811 505 E HN 0.559 nan 8.360 nan 0.000 0.502 506 T N 0.706 114.945 114.554 -0.525 0.000 2.821 506 T HA -0.111 4.165 4.350 -0.123 0.000 0.267 506 T C 0.552 175.110 174.700 -0.237 0.000 1.046 506 T CA 0.944 62.837 62.100 -0.346 0.000 1.139 506 T CB -0.152 68.527 68.868 -0.315 0.000 0.871 506 T HN 0.184 nan 8.240 nan 0.000 0.454 507 F N 1.091 120.843 119.950 -0.330 0.000 2.824 507 F HA 0.583 5.035 4.527 -0.124 0.000 0.375 507 F C -0.235 175.166 175.800 -0.665 0.000 1.190 507 F CA -1.552 56.220 58.000 -0.380 0.000 1.180 507 F CB -0.557 38.257 39.000 -0.309 0.000 1.477 507 F HN -0.355 nan 8.300 nan 0.000 0.542 508 T N 1.231 115.579 114.554 -0.342 0.000 2.791 508 T HA 0.096 4.372 4.350 -0.123 0.000 0.323 508 T C 0.262 174.789 174.700 -0.288 0.000 1.082 508 T CA 0.586 62.488 62.100 -0.331 0.000 1.084 508 T CB 0.500 69.294 68.868 -0.124 0.000 0.992 508 T HN 0.602 nan 8.240 nan 0.000 0.547 509 F N -1.082 118.921 119.950 0.089 0.000 2.791 509 F HA 0.228 4.680 4.527 -0.124 0.000 0.316 509 F C 1.718 177.553 175.800 0.059 0.000 1.134 509 F CA -0.923 57.132 58.000 0.092 0.000 1.222 509 F CB -0.524 38.543 39.000 0.111 0.000 1.034 509 F HN 0.825 nan 8.300 nan 0.000 0.516 510 H N 0.864 120.047 119.070 0.189 0.000 3.199 510 H HA 0.171 4.653 4.556 -0.123 0.000 0.267 510 H C 1.487 176.886 175.328 0.117 0.000 0.848 510 H CA 0.131 56.251 56.048 0.121 0.000 1.426 510 H CB 0.035 29.843 29.762 0.077 0.000 1.350 510 H HN 0.508 nan 8.280 nan 0.000 0.527 511 A N 2.748 125.624 122.820 0.093 0.000 2.117 511 A HA -0.195 4.051 4.320 -0.123 0.000 0.224 511 A C 1.876 179.493 177.584 0.055 0.000 1.167 511 A CA 1.541 53.618 52.037 0.067 0.000 0.664 511 A CB -0.425 18.605 19.000 0.049 0.000 0.811 511 A HN 1.036 nan 8.150 nan 0.000 0.470 512 D N 0.084 120.518 120.400 0.056 0.000 2.892 512 D HA 0.094 4.660 4.640 -0.123 0.000 0.229 512 D C 0.509 176.838 176.300 0.049 0.000 1.124 512 D CA 0.583 54.611 54.000 0.046 0.000 1.060 512 D CB -0.656 40.169 40.800 0.043 0.000 1.182 512 D HN 0.620 nan 8.370 nan 0.000 0.439 513 I N -4.421 116.177 120.570 0.047 0.000 4.338 513 I HA 0.223 4.319 4.170 -0.123 0.000 0.329 513 I C 0.994 177.126 176.117 0.024 0.000 1.378 513 I CA -0.504 60.823 61.300 0.045 0.000 1.170 513 I CB -0.012 38.025 38.000 0.062 0.000 1.206 513 I HN 0.005 nan 8.210 nan 0.000 0.432 514 c N -0.344 118.268 118.600 0.019 0.000 3.070 514 c HA 0.264 4.760 4.570 -0.123 0.000 0.280 514 c C 2.335 176.431 174.090 0.010 0.000 1.264 514 c CA 0.661 56.996 56.329 0.009 0.000 1.690 514 c CB -0.721 41.792 42.510 0.006 0.000 2.049 514 c HN 0.653 nan 8.230 nan 0.000 0.636 515 T N -0.079 114.484 114.554 0.016 0.000 3.040 515 T HA 0.262 4.538 4.350 -0.123 0.000 0.252 515 T C 0.631 175.340 174.700 0.016 0.000 1.064 515 T CA 0.380 62.489 62.100 0.016 0.000 1.110 515 T CB -0.083 68.796 68.868 0.020 0.000 0.921 515 T HN 0.314 nan 8.240 nan 0.000 0.480 516 L N 2.244 123.478 121.223 0.019 0.000 2.464 516 L HA 0.305 4.571 4.340 -0.123 0.000 0.264 516 L C 0.816 177.693 176.870 0.012 0.000 1.199 516 L CA -0.513 54.339 54.840 0.019 0.000 0.818 516 L CB 0.729 42.803 42.059 0.025 0.000 1.102 516 L HN 0.180 nan 8.230 nan 0.000 0.473 517 S N 0.692 116.400 115.700 0.013 0.000 2.558 517 S HA -0.091 4.305 4.470 -0.123 0.000 0.291 517 S C 1.061 175.661 174.600 -0.001 0.000 1.306 517 S CA -0.133 58.072 58.200 0.008 0.000 1.056 517 S CB 0.822 64.030 63.200 0.014 0.000 0.836 517 S HN 0.695 nan 8.310 nan 0.000 0.504 518 E N 4.738 124.932 120.200 -0.011 0.000 2.108 518 E HA -0.241 4.035 4.350 -0.123 0.000 0.203 518 E C 2.177 178.756 176.600 -0.034 0.000 1.022 518 E CA 3.005 59.386 56.400 -0.031 0.000 0.823 518 E CB -0.961 28.715 29.700 -0.038 0.000 0.744 518 E HN 0.805 nan 8.360 nan 0.000 0.456 519 K N 1.157 121.547 120.400 -0.017 0.000 2.113 519 K HA -0.185 4.061 4.320 -0.123 0.000 0.208 519 K C 2.107 178.712 176.600 0.009 0.000 1.047 519 K CA 1.888 58.173 56.287 -0.003 0.000 0.928 519 K CB -0.989 31.521 32.500 0.016 0.000 0.716 519 K HN 0.566 nan 8.250 nan 0.000 0.446 520 E N -0.634 119.573 120.200 0.012 0.000 2.427 520 E HA -0.040 4.236 4.350 -0.123 0.000 0.196 520 E C 2.290 178.904 176.600 0.023 0.000 1.028 520 E CA 0.132 56.546 56.400 0.022 0.000 0.864 520 E CB 0.075 29.790 29.700 0.025 0.000 0.813 520 E HN 0.495 nan 8.360 nan 0.000 0.514 521 R N 0.927 121.431 120.500 0.006 0.000 2.055 521 R HA -0.089 4.177 4.340 -0.123 0.000 0.228 521 R C 2.399 178.711 176.300 0.019 0.000 1.143 521 R CA 1.161 57.264 56.100 0.005 0.000 0.945 521 R CB -0.143 30.143 30.300 -0.023 0.000 0.841 521 R HN 0.174 nan 8.270 nan 0.000 0.429 522 Q N 0.491 120.290 119.800 -0.003 0.000 2.096 522 Q HA -0.208 4.058 4.340 -0.123 0.000 0.208 522 Q C 2.123 178.196 176.000 0.122 0.000 0.993 522 Q CA 1.657 57.496 55.803 0.060 0.000 0.862 522 Q CB -0.293 28.445 28.738 -0.001 0.000 0.915 522 Q HN 0.415 nan 8.270 nan 0.000 0.416 523 I N 0.588 121.205 120.570 0.079 0.000 2.700 523 I HA -0.253 3.843 4.170 -0.123 0.000 0.261 523 I C 2.637 178.790 176.117 0.060 0.000 1.219 523 I CA 1.374 62.715 61.300 0.069 0.000 1.463 523 I CB -0.468 37.562 38.000 0.050 0.000 1.092 523 I HN 0.241 nan 8.210 nan 0.000 0.452 524 K N 1.344 121.781 120.400 0.062 0.000 2.128 524 K HA -0.024 4.222 4.320 -0.123 0.000 0.202 524 K C 1.994 178.631 176.600 0.062 0.000 1.050 524 K CA 0.651 56.977 56.287 0.065 0.000 0.966 524 K CB -0.471 32.071 32.500 0.071 0.000 0.759 524 K HN 0.297 nan 8.250 nan 0.000 0.454 525 K N 0.505 120.947 120.400 0.070 0.000 2.148 525 K HA -0.125 4.121 4.320 -0.123 0.000 0.204 525 K C 2.478 179.112 176.600 0.057 0.000 1.050 525 K CA 1.495 57.823 56.287 0.068 0.000 0.942 525 K CB 0.037 32.601 32.500 0.105 0.000 0.724 525 K HN 0.489 nan 8.250 nan 0.000 0.446 526 Q N 0.060 119.904 119.800 0.072 0.000 2.172 526 Q HA -0.061 4.205 4.340 -0.123 0.000 0.200 526 Q C 1.847 177.851 176.000 0.008 0.000 0.964 526 Q CA 1.388 57.210 55.803 0.032 0.000 0.855 526 Q CB 0.088 28.850 28.738 0.040 0.000 0.918 526 Q HN 0.255 nan 8.270 nan 0.000 0.444 527 T N 0.556 115.122 114.554 0.019 0.000 2.915 527 T HA -0.087 4.189 4.350 -0.123 0.000 0.269 527 T C 1.775 176.468 174.700 -0.011 0.000 1.071 527 T CA 1.019 63.126 62.100 0.011 0.000 1.132 527 T CB -0.088 68.797 68.868 0.028 0.000 0.878 527 T HN 0.346 nan 8.240 nan 0.000 0.479 528 A N 1.235 124.039 122.820 -0.027 0.000 1.874 528 A HA 0.126 4.372 4.320 -0.123 0.000 0.214 528 A C 2.168 179.702 177.584 -0.084 0.000 1.189 528 A CA 0.790 52.767 52.037 -0.100 0.000 0.615 528 A CB -0.752 18.191 19.000 -0.095 0.000 0.830 528 A HN 0.384 nan 8.150 nan 0.000 0.443 529 L N 0.126 121.324 121.223 -0.042 0.000 2.042 529 L HA -0.144 4.122 4.340 -0.123 0.000 0.210 529 L C 2.389 179.246 176.870 -0.023 0.000 1.076 529 L CA 1.865 56.686 54.840 -0.032 0.000 0.749 529 L CB -0.473 41.566 42.059 -0.034 0.000 0.893 529 L HN 0.166 nan 8.230 nan 0.000 0.432 530 V N -0.431 119.470 119.914 -0.021 0.000 2.295 530 V HA -0.243 3.803 4.120 -0.123 0.000 0.246 530 V C 2.632 178.731 176.094 0.009 0.000 1.049 530 V CA 1.803 64.097 62.300 -0.010 0.000 1.024 530 V CB -0.640 31.177 31.823 -0.010 0.000 0.648 530 V HN 0.454 nan 8.190 nan 0.000 0.447 531 E N -0.210 119.992 120.200 0.003 0.000 2.110 531 E HA -0.183 4.093 4.350 -0.123 0.000 0.193 531 E C 2.159 178.792 176.600 0.055 0.000 0.988 531 E CA 1.033 57.451 56.400 0.030 0.000 0.804 531 E CB -0.369 29.329 29.700 -0.003 0.000 0.745 531 E HN 0.520 nan 8.360 nan 0.000 0.458 532 L N 0.511 121.742 121.223 0.013 0.000 1.970 532 L HA -0.202 4.064 4.340 -0.123 0.000 0.212 532 L C 2.412 179.351 176.870 0.116 0.000 1.071 532 L CA 1.162 56.042 54.840 0.066 0.000 0.751 532 L CB -0.286 41.787 42.059 0.022 0.000 0.889 532 L HN -0.013 nan 8.230 nan 0.000 0.432 533 V N -0.047 119.905 119.914 0.064 0.000 2.453 533 V HA -0.338 3.708 4.120 -0.123 0.000 0.252 533 V C 2.428 178.577 176.094 0.092 0.000 1.068 533 V CA 1.903 64.238 62.300 0.057 0.000 1.070 533 V CB -0.726 31.105 31.823 0.014 0.000 0.664 533 V HN 0.453 nan 8.190 nan 0.000 0.461 534 K N -0.560 119.906 120.400 0.110 0.000 2.148 534 K HA -0.207 4.039 4.320 -0.123 0.000 0.204 534 K C 2.172 178.945 176.600 0.289 0.000 1.050 534 K CA 1.696 58.093 56.287 0.183 0.000 0.942 534 K CB -0.243 32.352 32.500 0.159 0.000 0.724 534 K HN 0.648 nan 8.250 nan 0.000 0.446 535 H N 0.436 119.595 119.070 0.148 0.000 2.415 535 H HA 0.043 4.525 4.556 -0.124 0.000 0.297 535 H C 0.532 175.932 175.328 0.120 0.000 1.048 535 H CA 1.595 57.724 56.048 0.134 0.000 1.365 535 H CB 0.331 30.172 29.762 0.132 0.000 1.421 535 H HN -0.020 nan 8.280 nan 0.000 0.533 536 K N 0.773 121.162 120.400 -0.017 0.000 2.800 536 K HA 0.310 4.556 4.320 -0.123 0.000 0.185 536 K C -2.411 174.202 176.600 0.022 0.000 1.082 536 K CA -1.239 55.006 56.287 -0.070 0.000 0.978 536 K CB 0.100 32.602 32.500 0.004 0.000 1.364 536 K HN 0.266 nan 8.250 nan 0.000 0.592 537 P HA -0.231 nan 4.420 nan 0.000 0.216 537 P C 0.962 178.286 177.300 0.040 0.000 1.153 537 P CA 1.128 64.279 63.100 0.087 0.000 0.858 537 P CB 0.367 32.185 31.700 0.196 0.000 0.789 538 K N -0.895 119.520 120.400 0.024 0.000 2.486 538 K HA 0.170 4.416 4.320 -0.123 0.000 0.194 538 K C 1.143 177.747 176.600 0.007 0.000 1.033 538 K CA 0.113 56.407 56.287 0.011 0.000 1.004 538 K CB -0.433 32.068 32.500 0.002 0.000 0.798 538 K HN 0.112 nan 8.250 nan 0.000 0.495 539 A N 1.278 124.104 122.820 0.010 0.000 2.482 539 A HA 0.031 4.277 4.320 -0.123 0.000 0.249 539 A C 0.520 178.111 177.584 0.011 0.000 1.114 539 A CA 0.582 52.628 52.037 0.016 0.000 0.797 539 A CB 0.157 19.174 19.000 0.029 0.000 1.067 539 A HN 0.176 nan 8.150 nan 0.000 0.514 540 T N -1.644 112.917 114.554 0.012 0.000 2.916 540 T HA 0.549 4.825 4.350 -0.123 0.000 0.292 540 T C 1.348 176.051 174.700 0.005 0.000 1.064 540 T CA 0.266 62.370 62.100 0.006 0.000 1.011 540 T CB 1.430 70.302 68.868 0.006 0.000 1.152 540 T HN 1.091 nan 8.240 nan 0.000 0.510 541 K N 0.867 121.268 120.400 0.001 0.000 2.362 541 K HA -0.083 4.163 4.320 -0.123 0.000 0.202 541 K C 1.983 178.584 176.600 0.001 0.000 1.045 541 K CA 2.394 58.680 56.287 -0.001 0.000 0.936 541 K CB -0.900 31.600 32.500 -0.001 0.000 0.747 541 K HN 0.596 nan 8.250 nan 0.000 0.467 542 E N 0.469 120.671 120.200 0.005 0.000 2.038 542 E HA -0.155 4.121 4.350 -0.123 0.000 0.190 542 E C 2.417 179.022 176.600 0.009 0.000 0.967 542 E CA 1.143 57.547 56.400 0.006 0.000 0.816 542 E CB -0.258 29.447 29.700 0.007 0.000 0.784 542 E HN 0.928 nan 8.360 nan 0.000 0.456 543 Q N 0.119 119.927 119.800 0.012 0.000 2.224 543 Q HA -0.033 4.233 4.340 -0.123 0.000 0.203 543 Q C 2.491 178.502 176.000 0.018 0.000 0.970 543 Q CA 1.612 57.426 55.803 0.017 0.000 0.865 543 Q CB -0.500 28.252 28.738 0.023 0.000 0.922 543 Q HN 0.412 nan 8.270 nan 0.000 0.445 544 L N 0.865 122.096 121.223 0.013 0.000 2.083 544 L HA -0.190 4.076 4.340 -0.123 0.000 0.209 544 L C 3.051 179.924 176.870 0.005 0.000 1.083 544 L CA 1.856 56.702 54.840 0.010 0.000 0.752 544 L CB -0.700 41.360 42.059 0.001 0.000 0.899 544 L HN 0.423 nan 8.230 nan 0.000 0.433 545 K N 0.153 120.555 120.400 0.004 0.000 2.057 545 K HA -0.026 4.220 4.320 -0.123 0.000 0.206 545 K C 2.200 178.806 176.600 0.010 0.000 1.050 545 K CA 1.296 57.586 56.287 0.004 0.000 0.935 545 K CB -1.217 31.285 32.500 0.004 0.000 0.715 545 K HN 0.405 nan 8.250 nan 0.000 0.439 546 A N 0.623 123.450 122.820 0.012 0.000 1.940 546 A HA -0.034 4.212 4.320 -0.123 0.000 0.219 546 A C 2.522 180.115 177.584 0.015 0.000 1.176 546 A CA 1.982 54.027 52.037 0.013 0.000 0.631 546 A CB -0.444 18.566 19.000 0.015 0.000 0.814 546 A HN 0.361 nan 8.150 nan 0.000 0.446 547 V N -0.813 119.111 119.914 0.018 0.000 3.052 547 V HA -0.106 3.940 4.120 -0.123 0.000 0.254 547 V C 2.466 178.565 176.094 0.009 0.000 1.100 547 V CA 1.297 63.608 62.300 0.018 0.000 1.112 547 V CB -0.356 31.485 31.823 0.030 0.000 0.738 547 V HN 0.499 nan 8.190 nan 0.000 0.469 548 M N -0.254 119.351 119.600 0.009 0.000 2.134 548 M HA -0.071 4.335 4.480 -0.123 0.000 0.262 548 M C 1.992 178.303 176.300 0.017 0.000 1.076 548 M CA 1.625 56.932 55.300 0.010 0.000 1.143 548 M CB -0.784 31.822 32.600 0.010 0.000 1.346 548 M HN 0.357 nan 8.290 nan 0.000 0.421 549 D N 1.169 121.580 120.400 0.018 0.000 2.120 549 D HA -0.189 4.377 4.640 -0.123 0.000 0.191 549 D C 1.684 177.989 176.300 0.008 0.000 0.994 549 D CA 2.334 56.345 54.000 0.019 0.000 0.838 549 D CB -0.978 39.832 40.800 0.016 0.000 0.976 549 D HN 0.516 nan 8.370 nan 0.000 0.447 550 D N 0.096 120.498 120.400 0.004 0.000 2.191 550 D HA -0.236 4.330 4.640 -0.123 0.000 0.195 550 D C 2.179 178.471 176.300 -0.014 0.000 1.003 550 D CA 2.514 56.512 54.000 -0.003 0.000 0.867 550 D CB -1.436 39.364 40.800 0.000 0.000 0.926 550 D HN 0.351 nan 8.370 nan 0.000 0.450 551 F N 0.359 120.301 119.950 -0.013 0.000 2.186 551 F HA 0.400 4.853 4.527 -0.123 0.000 0.299 551 F C 3.097 178.878 175.800 -0.031 0.000 1.090 551 F CA 1.887 59.869 58.000 -0.031 0.000 1.307 551 F CB -1.000 37.984 39.000 -0.027 0.000 1.019 551 F HN 0.610 nan 8.300 nan 0.000 0.489 552 A N 0.248 123.063 122.820 -0.008 0.000 1.872 552 A HA 0.206 4.452 4.320 -0.123 0.000 0.214 552 A C 2.627 180.202 177.584 -0.016 0.000 1.187 552 A CA 1.924 53.959 52.037 -0.003 0.000 0.614 552 A CB -1.495 17.517 19.000 0.020 0.000 0.826 552 A HN 1.278 nan 8.150 nan 0.000 0.442 553 A N -1.487 121.325 122.820 -0.013 0.000 1.908 553 A HA -0.122 4.124 4.320 -0.123 0.000 0.218 553 A C 2.336 179.904 177.584 -0.027 0.000 1.181 553 A CA 1.872 53.900 52.037 -0.016 0.000 0.627 553 A CB -1.231 17.763 19.000 -0.011 0.000 0.818 553 A HN 0.794 nan 8.150 nan 0.000 0.445 554 F N -0.712 119.215 119.950 -0.038 0.000 2.046 554 F HA -0.164 4.289 4.527 -0.123 0.000 0.297 554 F C 2.516 178.276 175.800 -0.067 0.000 1.123 554 F CA 1.880 59.847 58.000 -0.056 0.000 1.199 554 F CB -0.727 38.226 39.000 -0.078 0.000 0.972 554 F HN 0.230 nan 8.300 nan 0.000 0.474 555 V N -0.031 119.839 119.914 -0.073 0.000 3.026 555 V HA -0.182 3.864 4.120 -0.123 0.000 0.265 555 V C 2.044 178.113 176.094 -0.042 0.000 1.121 555 V CA 2.451 64.710 62.300 -0.068 0.000 1.142 555 V CB -0.682 31.106 31.823 -0.059 0.000 0.730 555 V HN 0.671 nan 8.190 nan 0.000 0.503 556 E N 0.042 120.222 120.200 -0.034 0.000 2.011 556 E HA -0.204 4.072 4.350 -0.123 0.000 0.191 556 E C 2.242 178.828 176.600 -0.023 0.000 0.980 556 E CA 1.148 57.533 56.400 -0.025 0.000 0.814 556 E CB -0.171 29.517 29.700 -0.020 0.000 0.775 556 E HN 0.620 nan 8.360 nan 0.000 0.454 557 K N 0.468 120.854 120.400 -0.024 0.000 2.000 557 K HA -0.244 4.002 4.320 -0.123 0.000 0.218 557 K C 2.424 179.011 176.600 -0.022 0.000 1.053 557 K CA 1.689 57.963 56.287 -0.020 0.000 0.946 557 K CB -0.889 31.598 32.500 -0.021 0.000 0.723 557 K HN 0.274 nan 8.250 nan 0.000 0.446 558 C N 1.208 120.489 119.300 -0.031 0.000 2.353 558 C HA -0.288 4.098 4.460 -0.123 0.000 0.272 558 C C 2.983 177.960 174.990 -0.021 0.000 1.165 558 C CA 1.203 60.202 59.018 -0.031 0.000 1.786 558 C CB -1.038 26.671 27.740 -0.052 0.000 2.071 558 C HN 0.663 nan 8.230 nan 0.000 0.451 559 c N 0.076 118.664 118.600 -0.021 0.000 2.410 559 c HA 0.007 4.503 4.570 -0.123 0.000 0.281 559 c C 1.799 175.884 174.090 -0.008 0.000 1.318 559 c CA 1.786 58.108 56.329 -0.012 0.000 1.776 559 c CB -1.561 40.942 42.510 -0.012 0.000 1.942 559 c HN 0.805 nan 8.230 nan 0.000 0.508 560 K N -0.660 119.734 120.400 -0.010 0.000 2.877 560 K HA 0.773 5.019 4.320 -0.123 0.000 0.176 560 K C -0.423 176.173 176.600 -0.007 0.000 1.075 560 K CA 0.617 56.900 56.287 -0.007 0.000 0.939 560 K CB 0.329 32.825 32.500 -0.008 0.000 1.237 560 K HN 0.563 nan 8.250 nan 0.000 0.607 561 A N 0.000 122.817 122.820 -0.005 0.000 2.254 561 A HA 0.000 4.246 4.320 -0.123 0.000 0.244 561 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 561 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 561 A HN 0.000 nan 8.150 nan 0.000 0.486