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 1hk3_1_A DATA FIRST_RESID 5 DATA SEQUENCE SEVAHRFKDL GEENFKALVL IAFAQYLQQC PFEDHVKLVN EVTEFAKTcV DATA SEQUENCE ADESAENcDK SLHTLFGDKL cTXXXXXXXX XXXXDccAKQ EPERNEcFLQ DATA SEQUENCE HKDDNPNLPR LVRPEVDVMc TAFHDNEETF LKKYLYEIAR RHPYFYAPEL DATA SEQUENCE LFFAKRYKAA FTEccQAADK AAcLLPKLDE LRDEGKASSA KQRLKcASLQ DATA SEQUENCE KFGERAFKAW AVAPLSQRFP KAEFAEVSKL VTDLTKVHTE ccHGDLLEcA DATA SEQUENCE DDRADLAKYI cENQDSISSK LKEccEKPLL EKSHcIAEVE NDEMPADLPS DATA SEQUENCE LAADFVESKD VcKNYAEAKD VFLGMFLYEY ARRHPDYSVV LLLRLAKTYE DATA SEQUENCE TTLEKccAAA DPHEcYAKVF DEFKPLVEEP QNLIKQNcEL FEQLGEYKFQ DATA SEQUENCE NALLVRYTKK VPQVSTPTLV EVSRNLGKVG SKccKHPEAK RMPcAEDYLS DATA SEQUENCE VVLNQLcVLH EKTPVSDRVT KccTESLVNR RPcFSALEVD ETYVPKEFNA DATA SEQUENCE ETFTFHADIc TLSEKERQIK KQTALVELVK HKPKATKEQL KAVMDDFAAF DATA SEQUENCE VEKccKADDK ETcFAEEGKK L 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 0.000 174.675 174.600 0.126 0.000 1.055 5 S CA 0.000 58.259 58.200 0.098 0.000 1.107 5 S CB 0.000 63.264 63.200 0.106 0.000 0.593 6 E N 2.467 122.756 120.200 0.149 0.000 2.162 6 E HA 0.158 4.524 4.350 0.027 0.000 0.193 6 E C 1.734 178.473 176.600 0.232 0.000 0.953 6 E CA 1.626 58.136 56.400 0.185 0.000 0.849 6 E CB -0.262 29.521 29.700 0.137 0.000 0.810 6 E HN 0.509 nan 8.360 nan 0.000 0.470 7 V N 1.302 121.356 119.914 0.234 0.000 2.453 7 V HA -0.269 3.867 4.120 0.027 0.000 0.252 7 V C 2.337 178.615 176.094 0.307 0.000 1.068 7 V CA 1.917 64.404 62.300 0.312 0.000 1.070 7 V CB -1.116 30.904 31.823 0.329 0.000 0.664 7 V HN 0.381 nan 8.190 nan 0.000 0.461 8 A N -0.299 122.656 122.820 0.225 0.000 1.898 8 A HA -0.184 4.152 4.320 0.027 0.000 0.214 8 A C 2.162 179.887 177.584 0.236 0.000 1.183 8 A CA 1.581 53.721 52.037 0.171 0.000 0.622 8 A CB -0.798 18.260 19.000 0.097 0.000 0.824 8 A HN 0.665 nan 8.150 nan 0.000 0.444 9 H N 0.382 119.532 119.070 0.133 0.000 2.319 9 H HA -0.140 4.438 4.556 0.037 0.000 0.297 9 H C 2.144 177.561 175.328 0.148 0.000 1.097 9 H CA 2.292 58.410 56.048 0.117 0.000 1.285 9 H CB -0.016 29.801 29.762 0.092 0.000 1.368 9 H HN 0.253 nan 8.280 nan 0.000 0.495 10 R N -0.497 120.041 120.500 0.063 0.000 2.062 10 R HA -0.105 4.251 4.340 0.027 0.000 0.231 10 R C 2.445 178.854 176.300 0.181 0.000 1.136 10 R CA 1.204 57.323 56.100 0.032 0.000 0.948 10 R CB -1.553 28.838 30.300 0.151 0.000 0.845 10 R HN 0.377 nan 8.270 nan 0.000 0.430 11 F N 2.513 122.551 119.950 0.147 0.000 2.154 11 F HA -0.236 4.324 4.527 0.054 0.000 0.301 11 F C 1.993 177.793 175.800 -0.000 0.000 1.087 11 F CA 1.643 59.650 58.000 0.011 0.000 1.274 11 F CB -0.024 38.810 39.000 -0.276 0.000 1.009 11 F HN -0.038 nan 8.300 nan 0.000 0.485 12 K N -0.291 120.290 120.400 0.301 0.000 2.057 12 K HA -0.149 4.188 4.320 0.027 0.000 0.206 12 K C 1.783 178.443 176.600 0.101 0.000 1.050 12 K CA 1.542 57.952 56.287 0.204 0.000 0.935 12 K CB -0.269 32.331 32.500 0.167 0.000 0.715 12 K HN 0.299 nan 8.250 nan 0.000 0.439 13 D N 1.007 121.429 120.400 0.036 0.000 2.091 13 D HA -0.090 4.566 4.640 0.027 0.000 0.199 13 D C 2.053 178.348 176.300 -0.009 0.000 0.980 13 D CA 1.035 55.032 54.000 -0.006 0.000 0.831 13 D CB -0.210 40.538 40.800 -0.086 0.000 0.987 13 D HN 0.104 nan 8.370 nan 0.000 0.460 14 L N 0.260 121.471 121.223 -0.021 0.000 2.141 14 L HA 0.101 4.457 4.340 0.027 0.000 0.209 14 L C 1.388 178.217 176.870 -0.068 0.000 1.094 14 L CA 0.696 55.514 54.840 -0.036 0.000 0.763 14 L CB -0.660 41.383 42.059 -0.025 0.000 0.908 14 L HN 0.137 nan 8.230 nan 0.000 0.437 15 G N -0.044 108.684 108.800 -0.120 0.000 2.661 15 G HA2 -0.233 3.743 3.960 0.027 0.000 0.685 15 G HA3 -0.233 3.743 3.960 0.027 0.000 0.685 15 G C 0.166 174.789 174.900 -0.463 0.000 1.298 15 G CA 0.038 45.042 45.100 -0.160 0.000 0.855 15 G HN 0.196 nan 8.290 nan 0.000 0.560 16 E N -0.431 119.523 120.200 -0.410 0.000 2.046 16 E HA -0.082 4.284 4.350 0.027 0.000 0.190 16 E C 2.029 178.494 176.600 -0.225 0.000 0.982 16 E CA 1.308 57.365 56.400 -0.572 0.000 0.800 16 E CB -0.084 29.606 29.700 -0.016 0.000 0.756 16 E HN 0.627 nan 8.360 nan 0.000 0.449 17 E N 0.326 120.475 120.200 -0.085 0.000 2.013 17 E HA -0.268 4.098 4.350 0.027 0.000 0.202 17 E C 2.006 178.597 176.600 -0.015 0.000 1.018 17 E CA 1.763 58.152 56.400 -0.017 0.000 0.834 17 E CB -0.065 29.638 29.700 0.004 0.000 0.770 17 E HN 0.224 nan 8.360 nan 0.000 0.459 18 N N 0.094 118.775 118.700 -0.031 0.000 2.094 18 N HA -0.203 4.553 4.740 0.027 0.000 0.191 18 N C 1.718 177.203 175.510 -0.042 0.000 1.023 18 N CA 1.233 54.264 53.050 -0.031 0.000 0.857 18 N CB -0.673 37.793 38.487 -0.035 0.000 1.013 18 N HN 0.229 nan 8.380 nan 0.000 0.426 19 F N 2.330 122.137 119.950 -0.238 0.000 2.120 19 F HA -0.191 4.348 4.527 0.021 0.000 0.300 19 F C 1.968 177.670 175.800 -0.165 0.000 1.095 19 F CA 1.544 59.398 58.000 -0.244 0.000 1.249 19 F CB -0.079 38.634 39.000 -0.478 0.000 0.995 19 F HN -0.034 nan 8.300 nan 0.000 0.480 20 K N 0.148 120.649 120.400 0.168 0.000 2.097 20 K HA -0.064 4.272 4.320 0.027 0.000 0.205 20 K C 2.355 178.917 176.600 -0.063 0.000 1.050 20 K CA 1.096 57.441 56.287 0.097 0.000 0.938 20 K CB -0.575 31.994 32.500 0.115 0.000 0.718 20 K HN 0.354 nan 8.250 nan 0.000 0.442 21 A N 1.831 124.618 122.820 -0.057 0.000 1.877 21 A HA -0.115 4.221 4.320 0.027 0.000 0.216 21 A C 2.184 179.679 177.584 -0.147 0.000 1.186 21 A CA 1.208 53.203 52.037 -0.069 0.000 0.620 21 A CB -0.689 18.293 19.000 -0.030 0.000 0.822 21 A HN 0.136 nan 8.150 nan 0.000 0.443 22 L N -0.385 120.721 121.223 -0.195 0.000 2.083 22 L HA -0.147 4.209 4.340 0.027 0.000 0.209 22 L C 2.485 179.164 176.870 -0.317 0.000 1.083 22 L CA 0.972 55.670 54.840 -0.238 0.000 0.752 22 L CB -0.568 41.343 42.059 -0.246 0.000 0.899 22 L HN 0.248 nan 8.230 nan 0.000 0.433 23 V N -0.206 119.441 119.914 -0.445 0.000 2.427 23 V HA -0.263 3.873 4.120 0.027 0.000 0.248 23 V C 2.346 178.039 176.094 -0.669 0.000 1.051 23 V CA 1.402 63.328 62.300 -0.624 0.000 1.048 23 V CB -0.390 30.960 31.823 -0.788 0.000 0.666 23 V HN 0.301 nan 8.190 nan 0.000 0.456 24 L N 0.269 121.263 121.223 -0.381 0.000 1.994 24 L HA -0.136 4.220 4.340 0.027 0.000 0.208 24 L C 2.557 179.306 176.870 -0.202 0.000 1.071 24 L CA 1.949 56.656 54.840 -0.221 0.000 0.745 24 L CB -0.691 41.320 42.059 -0.079 0.000 0.892 24 L HN 0.182 nan 8.230 nan 0.000 0.431 25 I N 0.112 120.562 120.570 -0.201 0.000 2.151 25 I HA -0.332 3.854 4.170 0.027 0.000 0.243 25 I C 2.955 178.939 176.117 -0.221 0.000 1.080 25 I CA 1.161 62.340 61.300 -0.202 0.000 1.339 25 I CB -2.201 35.683 38.000 -0.193 0.000 1.039 25 I HN 0.616 nan 8.210 nan 0.000 0.409 26 A N -0.378 122.289 122.820 -0.256 0.000 1.948 26 A HA -0.215 4.121 4.320 0.027 0.000 0.220 26 A C 2.087 179.617 177.584 -0.090 0.000 1.177 26 A CA 1.927 53.815 52.037 -0.250 0.000 0.636 26 A CB -0.770 18.123 19.000 -0.177 0.000 0.815 26 A HN 0.507 nan 8.150 nan 0.000 0.449 27 F N -0.409 119.483 119.950 -0.096 0.000 2.187 27 F HA 0.143 4.695 4.527 0.041 0.000 0.295 27 F C 2.771 178.491 175.800 -0.133 0.000 1.091 27 F CA 0.064 58.061 58.000 -0.005 0.000 1.308 27 F CB -1.173 37.891 39.000 0.107 0.000 1.030 27 F HN 0.253 nan 8.300 nan 0.000 0.487 28 A N -0.495 122.212 122.820 -0.188 0.000 2.070 28 A HA -0.175 4.161 4.320 0.027 0.000 0.220 28 A C 2.098 179.593 177.584 -0.149 0.000 1.159 28 A CA 1.277 53.126 52.037 -0.313 0.000 0.656 28 A CB -0.641 18.173 19.000 -0.310 0.000 0.800 28 A HN 0.460 nan 8.150 nan 0.000 0.453 29 Q N -2.067 117.644 119.800 -0.148 0.000 2.212 29 Q HA -0.067 4.289 4.340 0.027 0.000 0.199 29 Q C 1.554 177.518 176.000 -0.060 0.000 0.950 29 Q CA 1.003 56.699 55.803 -0.179 0.000 0.863 29 Q CB -0.115 28.431 28.738 -0.320 0.000 0.944 29 Q HN 0.789 nan 8.270 nan 0.000 0.465 30 Y N 0.177 120.499 120.300 0.038 0.000 2.269 30 Y HA 0.059 4.630 4.550 0.034 0.000 0.294 30 Y C 0.960 176.944 175.900 0.141 0.000 1.120 30 Y CA 0.541 58.693 58.100 0.086 0.000 1.159 30 Y CB 0.423 38.900 38.460 0.028 0.000 1.024 30 Y HN -0.050 nan 8.280 nan 0.000 0.532 31 L N 1.050 122.470 121.223 0.329 0.000 2.502 31 L HA 0.261 4.617 4.340 0.027 0.000 0.247 31 L C 0.736 177.768 176.870 0.270 0.000 1.180 31 L CA -0.149 54.864 54.840 0.289 0.000 0.956 31 L CB 0.968 43.196 42.059 0.281 0.000 1.282 31 L HN 0.077 nan 8.230 nan 0.000 0.470 32 Q N -0.697 119.199 119.800 0.160 0.000 2.291 32 Q HA -0.171 4.185 4.340 0.027 0.000 0.206 32 Q C 1.807 177.871 176.000 0.107 0.000 0.976 32 Q CA 1.276 57.126 55.803 0.077 0.000 0.875 32 Q CB 0.067 28.820 28.738 0.026 0.000 0.927 32 Q HN 0.586 nan 8.270 nan 0.000 0.450 33 Q N -0.764 119.119 119.800 0.139 0.000 2.250 33 Q HA 0.039 4.395 4.340 0.027 0.000 0.200 33 Q C 1.127 177.223 176.000 0.160 0.000 0.941 33 Q CA 0.151 56.029 55.803 0.125 0.000 0.872 33 Q CB -0.064 28.727 28.738 0.088 0.000 0.965 33 Q HN 0.476 nan 8.270 nan 0.000 0.480 34 C N 2.095 121.502 119.300 0.178 0.000 2.703 34 C HA 0.208 4.684 4.460 0.027 0.000 0.411 34 C C -1.793 173.330 174.990 0.222 0.000 1.290 34 C CA -1.149 57.933 59.018 0.106 0.000 2.054 34 C CB 0.042 27.731 27.740 -0.085 0.000 2.732 34 C HN 0.418 nan 8.230 nan 0.000 0.650 35 P HA 0.076 nan 4.420 nan 0.000 0.272 35 P C 0.536 177.857 177.300 0.036 0.000 1.240 35 P CA -0.196 62.974 63.100 0.117 0.000 0.791 35 P CB 0.259 31.979 31.700 0.032 0.000 0.978 36 F N 2.709 122.424 119.950 -0.392 0.000 2.011 36 F HA -0.282 4.258 4.527 0.021 0.000 0.296 36 F C 2.082 177.710 175.800 -0.286 0.000 1.144 36 F CA 2.015 59.535 58.000 -0.800 0.000 1.185 36 F CB -0.865 37.669 39.000 -0.776 0.000 0.961 36 F HN 0.367 nan 8.300 nan 0.000 0.485 37 E N 0.582 120.567 120.200 -0.358 0.000 2.095 37 E HA -0.348 4.018 4.350 0.027 0.000 0.212 37 E C 1.831 178.245 176.600 -0.310 0.000 1.044 37 E CA 2.201 58.380 56.400 -0.368 0.000 0.857 37 E CB -1.605 28.019 29.700 -0.127 0.000 0.764 37 E HN 0.537 nan 8.360 nan 0.000 0.462 38 D N 0.511 120.774 120.400 -0.229 0.000 2.157 38 D HA -0.199 4.457 4.640 0.027 0.000 0.191 38 D C 2.023 178.162 176.300 -0.268 0.000 1.004 38 D CA 1.861 55.717 54.000 -0.240 0.000 0.854 38 D CB -0.273 40.363 40.800 -0.274 0.000 0.936 38 D HN 0.342 nan 8.370 nan 0.000 0.446 39 H N -0.253 118.708 119.070 -0.181 0.000 2.321 39 H HA -0.061 4.513 4.556 0.031 0.000 0.300 39 H C 2.445 177.706 175.328 -0.112 0.000 1.087 39 H CA 1.051 57.044 56.048 -0.091 0.000 1.319 39 H CB -0.587 29.173 29.762 -0.003 0.000 1.379 39 H HN 0.082 nan 8.280 nan 0.000 0.501 40 V N 1.415 121.210 119.914 -0.198 0.000 2.278 40 V HA -0.323 3.813 4.120 0.027 0.000 0.251 40 V C 2.918 178.958 176.094 -0.089 0.000 1.062 40 V CA 2.982 65.151 62.300 -0.217 0.000 1.038 40 V CB -1.078 30.502 31.823 -0.405 0.000 0.646 40 V HN 0.577 nan 8.190 nan 0.000 0.447 41 K N -0.230 120.105 120.400 -0.108 0.000 2.152 41 K HA -0.096 4.240 4.320 0.027 0.000 0.206 41 K C 2.006 178.589 176.600 -0.028 0.000 1.048 41 K CA 1.990 58.236 56.287 -0.067 0.000 0.933 41 K CB -0.862 31.584 32.500 -0.091 0.000 0.721 41 K HN 0.561 nan 8.250 nan 0.000 0.447 42 L N 0.172 121.384 121.223 -0.017 0.000 2.109 42 L HA -0.097 4.259 4.340 0.027 0.000 0.207 42 L C 2.566 179.563 176.870 0.212 0.000 1.086 42 L CA 0.613 55.468 54.840 0.026 0.000 0.760 42 L CB -0.229 41.727 42.059 -0.171 0.000 0.910 42 L HN 0.196 nan 8.230 nan 0.000 0.437 43 V N -0.074 119.969 119.914 0.215 0.000 2.270 43 V HA -0.243 3.893 4.120 0.027 0.000 0.245 43 V C 2.221 178.372 176.094 0.095 0.000 1.043 43 V CA 1.740 64.108 62.300 0.113 0.000 1.014 43 V CB -0.683 31.161 31.823 0.034 0.000 0.645 43 V HN 0.471 nan 8.190 nan 0.000 0.447 44 N N 0.248 118.990 118.700 0.071 0.000 2.094 44 N HA -0.211 4.545 4.740 0.027 0.000 0.191 44 N C 1.839 177.401 175.510 0.086 0.000 1.023 44 N CA 1.773 54.866 53.050 0.072 0.000 0.857 44 N CB -0.245 38.264 38.487 0.037 0.000 1.013 44 N HN 0.629 nan 8.380 nan 0.000 0.426 45 E N 0.454 120.699 120.200 0.075 0.000 2.038 45 E HA -0.116 4.250 4.350 0.027 0.000 0.195 45 E C 2.095 178.776 176.600 0.135 0.000 1.000 45 E CA 1.070 57.523 56.400 0.088 0.000 0.803 45 E CB -0.054 29.680 29.700 0.057 0.000 0.750 45 E HN 0.069 nan 8.360 nan 0.000 0.448 46 V N 1.229 121.211 119.914 0.114 0.000 2.392 46 V HA -0.263 3.874 4.120 0.027 0.000 0.249 46 V C 2.287 178.531 176.094 0.249 0.000 1.059 46 V CA 2.137 64.510 62.300 0.122 0.000 1.051 46 V CB -0.768 31.048 31.823 -0.013 0.000 0.658 46 V HN 0.348 nan 8.190 nan 0.000 0.455 47 T N -0.772 113.931 114.554 0.249 0.000 2.777 47 T HA -0.151 4.215 4.350 0.027 0.000 0.266 47 T C 1.914 176.685 174.700 0.117 0.000 1.040 47 T CA 1.343 63.590 62.100 0.245 0.000 1.141 47 T CB -0.197 68.813 68.868 0.237 0.000 0.868 47 T HN 0.413 nan 8.240 nan 0.000 0.444 48 E N 0.846 121.111 120.200 0.109 0.000 2.007 48 E HA -0.047 4.319 4.350 0.027 0.000 0.194 48 E C 1.839 178.468 176.600 0.048 0.000 0.999 48 E CA 0.769 57.197 56.400 0.046 0.000 0.811 48 E CB -0.840 28.889 29.700 0.048 0.000 0.762 48 E HN 0.436 nan 8.360 nan 0.000 0.450 49 F N 1.654 121.592 119.950 -0.021 0.000 2.082 49 F HA -0.358 4.184 4.527 0.025 0.000 0.298 49 F C 2.172 177.940 175.800 -0.053 0.000 1.091 49 F CA 2.003 59.993 58.000 -0.016 0.000 1.230 49 F CB -0.641 38.377 39.000 0.030 0.000 0.983 49 F HN 0.034 nan 8.300 nan 0.000 0.485 50 A N 0.060 123.050 122.820 0.283 0.000 1.865 50 A HA -0.262 4.074 4.320 0.027 0.000 0.217 50 A C 2.258 179.695 177.584 -0.245 0.000 1.191 50 A CA 2.087 54.163 52.037 0.065 0.000 0.623 50 A CB -0.867 18.078 19.000 -0.093 0.000 0.826 50 A HN 0.483 nan 8.150 nan 0.000 0.444 51 K N -0.710 119.453 120.400 -0.395 0.000 2.173 51 K HA -0.208 4.128 4.320 0.027 0.000 0.207 51 K C 2.252 178.675 176.600 -0.296 0.000 1.046 51 K CA 1.965 57.972 56.287 -0.465 0.000 0.929 51 K CB -0.511 31.787 32.500 -0.337 0.000 0.720 51 K HN 0.810 nan 8.250 nan 0.000 0.453 52 T N -1.155 113.255 114.554 -0.240 0.000 2.770 52 T HA -0.134 4.232 4.350 0.027 0.000 0.263 52 T C 2.271 176.854 174.700 -0.195 0.000 1.039 52 T CA 1.336 63.300 62.100 -0.228 0.000 1.142 52 T CB -0.689 67.994 68.868 -0.308 0.000 0.868 52 T HN 0.260 nan 8.240 nan 0.000 0.435 53 c N 1.339 119.835 118.600 -0.174 0.000 2.419 53 c HA 0.095 4.681 4.570 0.027 0.000 0.283 53 c C 2.886 176.928 174.090 -0.080 0.000 1.373 53 c CA 0.202 56.483 56.329 -0.081 0.000 1.781 53 c CB -1.405 41.130 42.510 0.042 0.000 1.886 53 c HN 0.488 nan 8.230 nan 0.000 0.520 54 V N 1.004 120.827 119.914 -0.153 0.000 2.548 54 V HA -0.133 4.003 4.120 0.027 0.000 0.249 54 V C 2.561 178.588 176.094 -0.111 0.000 1.055 54 V CA 2.144 64.351 62.300 -0.155 0.000 1.065 54 V CB -0.923 30.716 31.823 -0.307 0.000 0.681 54 V HN 0.611 nan 8.190 nan 0.000 0.462 55 A N -0.151 122.595 122.820 -0.123 0.000 1.871 55 A HA 0.122 4.458 4.320 0.027 0.000 0.211 55 A C 1.481 179.023 177.584 -0.071 0.000 1.207 55 A CA 1.159 53.140 52.037 -0.093 0.000 0.620 55 A CB -0.542 18.396 19.000 -0.103 0.000 0.860 55 A HN 0.552 nan 8.150 nan 0.000 0.450 56 D N -0.368 119.984 120.400 -0.080 0.000 2.479 56 D HA 0.502 5.158 4.640 0.027 0.000 0.247 56 D C 0.521 176.794 176.300 -0.045 0.000 1.119 56 D CA 0.492 54.455 54.000 -0.062 0.000 0.922 56 D CB -0.148 40.606 40.800 -0.077 0.000 1.014 56 D HN 0.589 nan 8.370 nan 0.000 0.510 57 E N -0.196 119.990 120.200 -0.024 0.000 2.501 57 E HA 0.008 4.374 4.350 0.027 0.000 0.203 57 E C 1.675 178.279 176.600 0.006 0.000 1.072 57 E CA 1.448 57.847 56.400 -0.001 0.000 0.885 57 E CB -0.639 29.064 29.700 0.006 0.000 0.813 57 E HN 0.897 nan 8.360 nan 0.000 0.556 58 S N -2.481 113.215 115.700 -0.007 0.000 2.701 58 S HA 0.674 5.160 4.470 0.027 0.000 0.242 58 S C 1.252 175.845 174.600 -0.011 0.000 1.025 58 S CA 0.303 58.502 58.200 -0.001 0.000 1.016 58 S CB 0.217 63.415 63.200 -0.004 0.000 0.977 58 S HN 0.867 nan 8.310 nan 0.000 0.546 59 A N 1.891 124.690 122.820 -0.035 0.000 2.339 59 A HA 0.512 4.848 4.320 0.027 0.000 0.272 59 A C 0.711 178.273 177.584 -0.037 0.000 1.182 59 A CA 0.385 52.381 52.037 -0.069 0.000 0.819 59 A CB -0.814 18.097 19.000 -0.147 0.000 1.115 59 A HN 0.907 nan 8.150 nan 0.000 0.512 60 E N 0.096 120.260 120.200 -0.061 0.000 2.324 60 E HA 0.383 4.749 4.350 0.027 0.000 0.271 60 E C 0.537 177.209 176.600 0.120 0.000 1.028 60 E CA 0.029 56.434 56.400 0.010 0.000 0.890 60 E CB -0.387 29.312 29.700 -0.002 0.000 1.004 60 E HN 0.752 nan 8.360 nan 0.000 0.431 61 N N 0.441 119.247 118.700 0.177 0.000 2.936 61 N HA -0.237 4.519 4.740 0.027 0.000 0.236 61 N C 1.161 176.870 175.510 0.332 0.000 0.930 61 N CA 1.257 54.474 53.050 0.278 0.000 0.966 61 N CB -2.197 36.541 38.487 0.418 0.000 1.090 61 N HN 0.685 nan 8.380 nan 0.000 0.592 62 c N 0.338 119.104 118.600 0.278 0.000 2.422 62 c HA -0.061 4.525 4.570 0.027 0.000 0.286 62 c C 2.489 176.685 174.090 0.177 0.000 1.412 62 c CA 1.356 57.845 56.329 0.266 0.000 1.786 62 c CB -1.582 41.018 42.510 0.150 0.000 1.835 62 c HN 0.717 nan 8.230 nan 0.000 0.533 63 D N 0.456 120.936 120.400 0.133 0.000 2.347 63 D HA -0.008 4.648 4.640 0.027 0.000 0.215 63 D C 1.221 177.580 176.300 0.098 0.000 0.976 63 D CA 0.594 54.652 54.000 0.098 0.000 0.884 63 D CB -0.112 40.733 40.800 0.074 0.000 0.915 63 D HN 0.425 nan 8.370 nan 0.000 0.526 64 K N 0.679 121.147 120.400 0.112 0.000 2.218 64 K HA 0.215 4.551 4.320 0.027 0.000 0.250 64 K C 0.781 177.433 176.600 0.087 0.000 1.024 64 K CA 0.450 56.791 56.287 0.091 0.000 0.842 64 K CB 0.472 33.018 32.500 0.077 0.000 1.041 64 K HN 0.513 nan 8.250 nan 0.000 0.522 65 S N -0.680 115.066 115.700 0.078 0.000 2.537 65 S HA 0.310 4.796 4.470 0.027 0.000 0.301 65 S C 1.458 176.084 174.600 0.043 0.000 1.092 65 S CA -0.918 57.325 58.200 0.070 0.000 1.048 65 S CB 1.013 64.269 63.200 0.092 0.000 1.053 65 S HN 0.481 nan 8.310 nan 0.000 0.501 66 L N 0.916 122.110 121.223 -0.049 0.000 2.129 66 L HA -0.157 4.199 4.340 0.027 0.000 0.212 66 L C 2.470 179.162 176.870 -0.296 0.000 1.087 66 L CA 1.281 55.981 54.840 -0.233 0.000 0.757 66 L CB -0.756 40.985 42.059 -0.530 0.000 0.896 66 L HN 0.795 nan 8.230 nan 0.000 0.434 67 H N -0.606 118.410 119.070 -0.091 0.000 2.428 67 H HA -0.061 4.513 4.556 0.030 0.000 0.296 67 H C 2.339 177.689 175.328 0.037 0.000 1.062 67 H CA 1.796 57.822 56.048 -0.037 0.000 1.350 67 H CB -0.062 29.698 29.762 -0.003 0.000 1.403 67 H HN 0.324 nan 8.280 nan 0.000 0.533 68 T N 1.410 116.060 114.554 0.160 0.000 2.770 68 T HA -0.031 4.335 4.350 0.027 0.000 0.263 68 T C 2.455 177.215 174.700 0.101 0.000 1.039 68 T CA 0.537 62.705 62.100 0.113 0.000 1.142 68 T CB -0.263 68.656 68.868 0.085 0.000 0.868 68 T HN 0.108 nan 8.240 nan 0.000 0.435 69 L N -0.079 121.214 121.223 0.116 0.000 1.937 69 L HA -0.052 4.304 4.340 0.027 0.000 0.213 69 L C 2.409 179.392 176.870 0.188 0.000 1.077 69 L CA 1.522 56.416 54.840 0.091 0.000 0.758 69 L CB -0.825 41.288 42.059 0.091 0.000 0.888 69 L HN 0.129 nan 8.230 nan 0.000 0.433 70 F N 0.695 120.660 119.950 0.024 0.000 2.111 70 F HA -0.230 4.308 4.527 0.017 0.000 0.300 70 F C 2.469 178.261 175.800 -0.014 0.000 1.088 70 F CA 1.480 59.565 58.000 0.141 0.000 1.243 70 F CB -1.566 37.530 39.000 0.161 0.000 0.996 70 F HN 0.096 nan 8.300 nan 0.000 0.483 71 G N -0.556 108.333 108.800 0.148 0.000 2.421 71 G HA2 -0.226 3.750 3.960 0.027 0.000 0.216 71 G HA3 -0.226 3.750 3.960 0.027 0.000 0.216 71 G C 1.510 176.386 174.900 -0.040 0.000 1.171 71 G CA 1.086 46.168 45.100 -0.030 0.000 0.775 71 G HN 0.267 nan 8.290 nan 0.000 0.543 72 D N 0.689 121.089 120.400 0.000 0.000 2.084 72 D HA -0.085 4.571 4.640 0.027 0.000 0.194 72 D C 2.526 178.782 176.300 -0.073 0.000 0.990 72 D CA 0.855 54.842 54.000 -0.021 0.000 0.826 72 D CB -0.080 40.713 40.800 -0.011 0.000 0.971 72 D HN 0.069 nan 8.370 nan 0.000 0.453 73 K N 0.891 121.227 120.400 -0.106 0.000 2.020 73 K HA -0.108 4.228 4.320 0.027 0.000 0.212 73 K C 2.446 178.882 176.600 -0.274 0.000 1.050 73 K CA 0.497 56.675 56.287 -0.182 0.000 0.929 73 K CB -0.942 31.431 32.500 -0.210 0.000 0.714 73 K HN 0.261 nan 8.250 nan 0.000 0.443 74 L N 0.380 121.384 121.223 -0.366 0.000 2.261 74 L HA -0.222 4.134 4.340 0.027 0.000 0.216 74 L C 2.416 179.173 176.870 -0.189 0.000 1.114 74 L CA 0.726 55.331 54.840 -0.392 0.000 0.777 74 L CB -0.437 41.327 42.059 -0.492 0.000 0.910 74 L HN 0.158 nan 8.230 nan 0.000 0.440 75 c N -0.880 117.652 118.600 -0.112 0.000 2.539 75 c HA 0.005 4.591 4.570 0.027 0.000 0.268 75 c C 1.907 175.965 174.090 -0.054 0.000 1.395 75 c CA 0.441 56.751 56.329 -0.032 0.000 1.757 75 c CB -1.121 41.393 42.510 0.007 0.000 1.851 75 c HN 0.588 nan 8.230 nan 0.000 0.545 90 c N 0.952 119.382 118.600 -0.283 0.000 2.522 90 c HA 0.128 4.714 4.570 0.027 0.000 0.280 90 c C 2.866 176.767 174.090 -0.315 0.000 1.303 90 c CA 1.127 57.164 56.329 -0.486 0.000 1.709 90 c CB -0.834 41.112 42.510 -0.941 0.000 2.071 90 c HN 0.649 nan 8.230 nan 0.000 0.492 91 c N 0.868 119.373 118.600 -0.159 0.000 2.450 91 c HA 0.059 4.645 4.570 0.027 0.000 0.279 91 c C 2.565 176.631 174.090 -0.040 0.000 1.335 91 c CA 0.854 57.164 56.329 -0.032 0.000 1.749 91 c CB -1.535 40.985 42.510 0.016 0.000 1.963 91 c HN 0.673 nan 8.230 nan 0.000 0.501 92 A N 0.343 123.128 122.820 -0.059 0.000 2.176 92 A HA 0.119 4.455 4.320 0.027 0.000 0.214 92 A C 0.541 178.097 177.584 -0.046 0.000 1.327 92 A CA 0.943 52.953 52.037 -0.044 0.000 1.015 92 A CB -0.480 18.493 19.000 -0.044 0.000 0.818 92 A HN 0.759 nan 8.150 nan 0.000 0.500 93 K N -1.466 118.903 120.400 -0.052 0.000 2.430 93 K HA 0.588 4.924 4.320 0.027 0.000 0.268 93 K C -0.770 175.815 176.600 -0.025 0.000 1.043 93 K CA -0.739 55.520 56.287 -0.047 0.000 0.899 93 K CB 1.318 33.772 32.500 -0.077 0.000 1.472 93 K HN 0.317 nan 8.250 nan 0.000 0.451 94 Q N 0.475 120.265 119.800 -0.017 0.000 2.496 94 Q HA 0.251 4.607 4.340 0.027 0.000 0.286 94 Q C -1.272 174.731 176.000 0.004 0.000 1.103 94 Q CA -1.057 54.747 55.803 0.002 0.000 0.813 94 Q CB 1.948 30.690 28.738 0.006 0.000 1.444 94 Q HN 0.327 nan 8.270 nan 0.000 0.443 95 E N 2.475 122.687 120.200 0.020 0.000 2.465 95 E HA -0.025 4.341 4.350 0.027 0.000 0.260 95 E C -1.747 174.856 176.600 0.005 0.000 0.980 95 E CA -0.713 55.698 56.400 0.017 0.000 0.927 95 E CB 0.569 30.293 29.700 0.039 0.000 0.934 95 E HN 0.281 nan 8.360 nan 0.000 0.459 96 P HA 0.119 nan 4.420 nan 0.000 0.267 96 P C 0.015 177.298 177.300 -0.029 0.000 1.289 96 P CA 0.123 63.208 63.100 -0.026 0.000 0.866 96 P CB 0.697 32.379 31.700 -0.031 0.000 1.309 97 E N 0.885 121.069 120.200 -0.026 0.000 2.118 97 E HA -0.179 4.187 4.350 0.027 0.000 0.195 97 E C 2.229 178.787 176.600 -0.071 0.000 0.992 97 E CA 0.997 57.373 56.400 -0.040 0.000 0.804 97 E CB -0.671 29.006 29.700 -0.038 0.000 0.741 97 E HN 0.211 nan 8.360 nan 0.000 0.458 98 R N 0.937 121.401 120.500 -0.059 0.000 2.073 98 R HA -0.168 4.188 4.340 0.027 0.000 0.234 98 R C 2.038 178.305 176.300 -0.055 0.000 1.134 98 R CA 1.714 57.764 56.100 -0.083 0.000 0.952 98 R CB -0.398 29.913 30.300 0.019 0.000 0.850 98 R HN 0.280 nan 8.270 nan 0.000 0.433 99 N N 0.236 118.955 118.700 0.031 0.000 2.039 99 N HA -0.162 4.594 4.740 0.027 0.000 0.193 99 N C 1.081 176.596 175.510 0.008 0.000 1.044 99 N CA 1.262 54.351 53.050 0.066 0.000 0.847 99 N CB -0.047 38.353 38.487 -0.145 0.000 1.030 99 N HN 0.237 nan 8.380 nan 0.000 0.422 100 E N 0.610 120.796 120.200 -0.024 0.000 2.448 100 E HA -0.167 4.200 4.350 0.027 0.000 0.203 100 E C 1.882 178.465 176.600 -0.029 0.000 1.046 100 E CA 0.206 56.609 56.400 0.005 0.000 0.871 100 E CB -0.709 28.997 29.700 0.010 0.000 0.790 100 E HN 0.458 nan 8.360 nan 0.000 0.545 101 c N -0.479 118.022 118.600 -0.165 0.000 2.522 101 c HA -0.049 4.537 4.570 0.027 0.000 0.280 101 c C 2.414 176.268 174.090 -0.394 0.000 1.303 101 c CA 0.016 56.142 56.329 -0.338 0.000 1.709 101 c CB -1.105 41.020 42.510 -0.642 0.000 2.071 101 c HN 0.298 nan 8.230 nan 0.000 0.492 102 F N 1.117 120.924 119.950 -0.237 0.000 2.146 102 F HA -0.006 4.539 4.527 0.030 0.000 0.298 102 F C 2.250 178.077 175.800 0.044 0.000 1.096 102 F CA 1.345 59.202 58.000 -0.239 0.000 1.275 102 F CB -0.901 37.665 39.000 -0.724 0.000 1.008 102 F HN 0.129 nan 8.300 nan 0.000 0.480 103 L N -0.409 120.958 121.223 0.240 0.000 2.042 103 L HA -0.282 4.074 4.340 0.027 0.000 0.210 103 L C 2.711 179.710 176.870 0.216 0.000 1.076 103 L CA 1.746 56.742 54.840 0.258 0.000 0.749 103 L CB -0.733 41.437 42.059 0.185 0.000 0.893 103 L HN 0.164 nan 8.230 nan 0.000 0.432 104 Q N -1.386 118.529 119.800 0.191 0.000 2.436 104 Q HA -0.172 4.184 4.340 0.027 0.000 0.209 104 Q C 1.597 177.705 176.000 0.181 0.000 0.965 104 Q CA 1.009 56.916 55.803 0.173 0.000 0.910 104 Q CB -0.412 28.410 28.738 0.140 0.000 0.980 104 Q HN 0.668 nan 8.270 nan 0.000 0.491 105 H N -0.437 118.665 119.070 0.054 0.000 2.551 105 H HA 0.394 4.966 4.556 0.026 0.000 0.271 105 H C 0.263 175.649 175.328 0.097 0.000 0.984 105 H CA -0.032 56.047 56.048 0.052 0.000 1.164 105 H CB 0.381 30.152 29.762 0.016 0.000 1.437 105 H HN 0.269 nan 8.280 nan 0.000 0.550 106 K N 1.637 122.169 120.400 0.221 0.000 2.472 106 K HA -0.039 4.297 4.320 0.027 0.000 0.280 106 K C -0.284 176.416 176.600 0.167 0.000 1.028 106 K CA 0.240 56.626 56.287 0.166 0.000 1.045 106 K CB 0.428 32.959 32.500 0.052 0.000 0.902 106 K HN 0.182 nan 8.250 nan 0.000 0.478 107 D N 2.742 123.215 120.400 0.123 0.000 2.329 107 D HA 0.044 4.700 4.640 0.027 0.000 0.232 107 D C -0.055 176.296 176.300 0.085 0.000 1.088 107 D CA -0.232 53.818 54.000 0.082 0.000 0.835 107 D CB 1.009 41.834 40.800 0.042 0.000 1.078 107 D HN 0.436 nan 8.370 nan 0.000 0.495 108 D N 2.583 123.029 120.400 0.077 0.000 2.363 108 D HA -0.053 4.603 4.640 0.027 0.000 0.226 108 D C 0.183 176.468 176.300 -0.026 0.000 1.020 108 D CA 0.599 54.623 54.000 0.041 0.000 0.892 108 D CB 0.330 41.129 40.800 -0.002 0.000 0.900 108 D HN 0.488 nan 8.370 nan 0.000 0.531 109 N N 0.520 119.203 118.700 -0.029 0.000 2.635 109 N HA 0.122 4.878 4.740 0.027 0.000 0.252 109 N C -2.813 172.671 175.510 -0.043 0.000 1.589 109 N CA -0.939 52.081 53.050 -0.051 0.000 0.828 109 N CB 0.995 39.455 38.487 -0.044 0.000 1.403 109 N HN -0.205 nan 8.380 nan 0.000 0.518 110 P HA 0.102 nan 4.420 nan 0.000 0.269 110 P C 0.457 177.737 177.300 -0.034 0.000 1.217 110 P CA 0.333 63.415 63.100 -0.031 0.000 0.783 110 P CB 0.507 32.185 31.700 -0.036 0.000 0.898 111 N N 1.449 120.137 118.700 -0.020 0.000 2.421 111 N HA 0.052 4.808 4.740 0.027 0.000 0.201 111 N C 0.589 176.090 175.510 -0.016 0.000 1.198 111 N CA -0.100 52.939 53.050 -0.018 0.000 0.838 111 N CB -0.809 37.672 38.487 -0.010 0.000 1.011 111 N HN 0.291 nan 8.380 nan 0.000 0.463 112 L N 0.596 121.805 121.223 -0.022 0.000 2.490 112 L HA 0.216 4.572 4.340 0.027 0.000 0.274 112 L C -1.669 175.189 176.870 -0.019 0.000 1.201 112 L CA -1.447 53.382 54.840 -0.018 0.000 0.869 112 L CB 0.001 42.036 42.059 -0.039 0.000 1.123 112 L HN 0.238 nan 8.230 nan 0.000 0.484 113 P HA 0.078 nan 4.420 nan 0.000 0.267 113 P C -0.149 177.145 177.300 -0.009 0.000 1.201 113 P CA -0.224 62.874 63.100 -0.004 0.000 0.775 113 P CB 0.376 32.082 31.700 0.011 0.000 0.854 114 R N 1.895 122.390 120.500 -0.009 0.000 2.484 114 R HA 0.055 4.411 4.340 0.027 0.000 0.293 114 R C 0.051 176.353 176.300 0.002 0.000 1.023 114 R CA -0.180 55.915 56.100 -0.008 0.000 1.037 114 R CB -1.210 29.084 30.300 -0.009 0.000 0.951 114 R HN 0.575 nan 8.270 nan 0.000 0.418 115 L N 4.326 125.551 121.223 0.003 0.000 2.395 115 L HA 0.307 4.663 4.340 0.027 0.000 0.268 115 L C 0.161 177.048 176.870 0.028 0.000 1.223 115 L CA 0.081 54.928 54.840 0.011 0.000 1.093 115 L CB 0.703 42.762 42.059 -0.000 0.000 1.349 115 L HN 0.587 nan 8.230 nan 0.000 0.427 116 V N 4.600 124.534 119.914 0.033 0.000 2.743 116 V HA 0.601 4.737 4.120 0.027 0.000 0.301 116 V C -0.098 176.033 176.094 0.062 0.000 1.057 116 V CA -0.541 61.785 62.300 0.043 0.000 1.006 116 V CB 1.676 33.521 31.823 0.036 0.000 1.024 116 V HN 0.770 nan 8.190 nan 0.000 0.473 117 R N 4.178 124.724 120.500 0.075 0.000 2.295 117 R HA 0.714 5.070 4.340 0.027 0.000 0.324 117 R C -2.634 173.722 176.300 0.093 0.000 0.968 117 R CA -1.259 54.903 56.100 0.103 0.000 0.837 117 R CB -0.090 30.287 30.300 0.128 0.000 1.133 117 R HN 0.872 nan 8.270 nan 0.000 0.450 118 P HA 0.143 nan 4.420 nan 0.000 0.275 118 P C -0.410 176.943 177.300 0.088 0.000 1.270 118 P CA -0.570 62.582 63.100 0.087 0.000 0.791 118 P CB 0.388 32.144 31.700 0.093 0.000 1.089 119 E N -0.028 120.216 120.200 0.073 0.000 2.452 119 E HA -0.042 4.324 4.350 0.027 0.000 0.261 119 E C 1.498 178.146 176.600 0.079 0.000 0.987 119 E CA 0.159 56.597 56.400 0.064 0.000 0.926 119 E CB 0.323 30.053 29.700 0.052 0.000 0.934 119 E HN 0.086 nan 8.360 nan 0.000 0.452 120 V N 3.922 123.875 119.914 0.066 0.000 2.236 120 V HA -0.360 3.776 4.120 0.027 0.000 0.255 120 V C 1.651 177.796 176.094 0.085 0.000 1.068 120 V CA 2.357 64.697 62.300 0.066 0.000 1.044 120 V CB -0.365 31.473 31.823 0.025 0.000 0.653 120 V HN 0.630 nan 8.190 nan 0.000 0.448 121 D N -0.334 120.106 120.400 0.067 0.000 2.178 121 D HA -0.113 4.543 4.640 0.027 0.000 0.201 121 D C 2.172 178.518 176.300 0.077 0.000 0.980 121 D CA 1.403 55.446 54.000 0.071 0.000 0.842 121 D CB -0.148 40.684 40.800 0.053 0.000 0.948 121 D HN 0.396 nan 8.370 nan 0.000 0.472 122 V N 1.449 121.409 119.914 0.077 0.000 2.255 122 V HA -0.284 3.852 4.120 0.027 0.000 0.247 122 V C 2.608 178.755 176.094 0.088 0.000 1.051 122 V CA 1.528 63.874 62.300 0.076 0.000 1.018 122 V CB -0.422 31.448 31.823 0.078 0.000 0.641 122 V HN 0.196 nan 8.190 nan 0.000 0.445 123 M N -1.138 118.542 119.600 0.134 0.000 2.067 123 M HA -0.214 4.282 4.480 0.027 0.000 0.260 123 M C 2.476 178.778 176.300 0.004 0.000 1.069 123 M CA 1.990 57.391 55.300 0.167 0.000 1.117 123 M CB -0.848 31.978 32.600 0.377 0.000 1.334 123 M HN 0.407 nan 8.290 nan 0.000 0.407 124 c N 0.457 119.118 118.600 0.101 0.000 2.396 124 c HA -0.186 4.400 4.570 0.027 0.000 0.277 124 c C 2.913 177.012 174.090 0.016 0.000 1.231 124 c CA 1.590 57.963 56.329 0.073 0.000 1.775 124 c CB -1.185 41.415 42.510 0.149 0.000 2.036 124 c HN 0.593 nan 8.230 nan 0.000 0.484 125 T N 0.707 115.288 114.554 0.045 0.000 2.737 125 T HA -0.103 4.263 4.350 0.027 0.000 0.265 125 T C 2.084 176.758 174.700 -0.043 0.000 1.038 125 T CA 1.639 63.769 62.100 0.050 0.000 1.144 125 T CB -0.412 68.482 68.868 0.043 0.000 0.866 125 T HN 0.648 nan 8.240 nan 0.000 0.434 126 A N 0.833 123.596 122.820 -0.094 0.000 2.015 126 A HA 0.014 4.350 4.320 0.027 0.000 0.219 126 A C 1.940 179.297 177.584 -0.377 0.000 1.163 126 A CA 1.023 52.982 52.037 -0.129 0.000 0.646 126 A CB -0.833 18.167 19.000 0.000 0.000 0.806 126 A HN 0.504 nan 8.150 nan 0.000 0.448 127 F N -0.027 119.356 119.950 -0.945 0.000 2.259 127 F HA -0.077 4.463 4.527 0.023 0.000 0.298 127 F C 2.204 177.591 175.800 -0.689 0.000 1.088 127 F CA 1.579 58.754 58.000 -1.375 0.000 1.358 127 F CB -0.224 37.787 39.000 -1.650 0.000 1.040 127 F HN 0.353 nan 8.300 nan 0.000 0.505 128 H N -0.937 117.830 119.070 -0.506 0.000 2.370 128 H HA -0.055 4.518 4.556 0.028 0.000 0.304 128 H C 1.975 177.127 175.328 -0.293 0.000 1.055 128 H CA 1.305 57.082 56.048 -0.452 0.000 1.373 128 H CB -0.793 28.818 29.762 -0.251 0.000 1.423 128 H HN 0.262 nan 8.280 nan 0.000 0.533 129 D N 0.894 121.253 120.400 -0.069 0.000 2.190 129 D HA -0.152 4.504 4.640 0.027 0.000 0.200 129 D C 0.191 176.452 176.300 -0.064 0.000 0.992 129 D CA 0.965 54.934 54.000 -0.052 0.000 0.854 129 D CB 0.157 40.940 40.800 -0.028 0.000 0.936 129 D HN 0.174 nan 8.370 nan 0.000 0.462 130 N N -0.275 118.365 118.700 -0.100 0.000 2.616 130 N HA -0.012 4.744 4.740 0.027 0.000 0.281 130 N C -0.264 175.199 175.510 -0.078 0.000 1.145 130 N CA -0.235 52.783 53.050 -0.054 0.000 0.919 130 N CB 1.586 40.085 38.487 0.020 0.000 1.509 130 N HN -0.050 nan 8.380 nan 0.000 0.537 131 E N 1.616 121.747 120.200 -0.115 0.000 2.190 131 E HA -0.006 4.360 4.350 0.027 0.000 0.191 131 E C 0.525 177.198 176.600 0.122 0.000 0.978 131 E CA 0.797 57.136 56.400 -0.102 0.000 0.839 131 E CB 0.478 30.039 29.700 -0.232 0.000 0.787 131 E HN 0.453 nan 8.360 nan 0.000 0.473 132 E N 0.012 120.271 120.200 0.098 0.000 2.046 132 E HA -0.093 4.273 4.350 0.027 0.000 0.190 132 E C 2.105 178.821 176.600 0.192 0.000 0.982 132 E CA 1.296 57.779 56.400 0.139 0.000 0.800 132 E CB -0.619 29.141 29.700 0.100 0.000 0.756 132 E HN 0.160 nan 8.360 nan 0.000 0.449 133 T N 1.400 116.071 114.554 0.194 0.000 2.915 133 T HA -0.101 4.265 4.350 0.027 0.000 0.269 133 T C 1.515 176.340 174.700 0.207 0.000 1.071 133 T CA 0.681 62.931 62.100 0.249 0.000 1.132 133 T CB -0.326 68.677 68.868 0.225 0.000 0.878 133 T HN 0.077 nan 8.240 nan 0.000 0.479 134 F N 1.793 121.770 119.950 0.045 0.000 2.075 134 F HA 0.005 4.548 4.527 0.026 0.000 0.297 134 F C 1.872 177.717 175.800 0.075 0.000 1.113 134 F CA 1.125 59.130 58.000 0.009 0.000 1.218 134 F CB -0.455 38.551 39.000 0.010 0.000 0.984 134 F HN 0.056 nan 8.300 nan 0.000 0.472 135 L N -0.106 121.236 121.223 0.198 0.000 2.056 135 L HA -0.207 4.149 4.340 0.027 0.000 0.207 135 L C 2.350 179.319 176.870 0.166 0.000 1.078 135 L CA 1.467 56.419 54.840 0.185 0.000 0.749 135 L CB -0.807 41.401 42.059 0.249 0.000 0.901 135 L HN 0.029 nan 8.230 nan 0.000 0.433 136 K N 0.136 120.650 120.400 0.190 0.000 2.211 136 K HA -0.227 4.109 4.320 0.027 0.000 0.204 136 K C 2.100 178.824 176.600 0.208 0.000 1.047 136 K CA 1.186 57.636 56.287 0.271 0.000 0.935 136 K CB -0.052 32.714 32.500 0.442 0.000 0.728 136 K HN 0.034 nan 8.250 nan 0.000 0.452 137 K N 0.381 120.694 120.400 -0.146 0.000 2.001 137 K HA -0.174 4.162 4.320 0.027 0.000 0.208 137 K C 1.920 178.424 176.600 -0.159 0.000 1.048 137 K CA 1.261 57.261 56.287 -0.477 0.000 0.932 137 K CB -0.471 31.714 32.500 -0.525 0.000 0.715 137 K HN 0.112 nan 8.250 nan 0.000 0.437 138 Y N 1.267 121.395 120.300 -0.287 0.000 2.014 138 Y HA -0.281 4.276 4.550 0.012 0.000 0.272 138 Y C 1.598 177.343 175.900 -0.257 0.000 1.164 138 Y CA 2.028 59.921 58.100 -0.346 0.000 1.114 138 Y CB -0.598 37.600 38.460 -0.437 0.000 0.961 138 Y HN 0.022 nan 8.280 nan 0.000 0.489 139 L N -1.018 119.988 121.223 -0.361 0.000 2.042 139 L HA -0.262 4.094 4.340 0.027 0.000 0.210 139 L C 2.440 179.150 176.870 -0.268 0.000 1.076 139 L CA 1.874 56.474 54.840 -0.400 0.000 0.749 139 L CB -1.077 40.905 42.059 -0.127 0.000 0.893 139 L HN 0.406 nan 8.230 nan 0.000 0.432 140 Y N 1.271 121.467 120.300 -0.174 0.000 2.049 140 Y HA -0.275 4.289 4.550 0.023 0.000 0.277 140 Y C 2.645 178.449 175.900 -0.160 0.000 1.143 140 Y CA 1.756 59.806 58.100 -0.084 0.000 1.115 140 Y CB -0.272 38.285 38.460 0.162 0.000 0.975 140 Y HN 0.109 nan 8.280 nan 0.000 0.487 141 E N 0.317 120.288 120.200 -0.380 0.000 2.021 141 E HA -0.223 4.144 4.350 0.027 0.000 0.200 141 E C 2.533 178.897 176.600 -0.394 0.000 1.015 141 E CA 1.935 58.076 56.400 -0.433 0.000 0.824 141 E CB -1.099 28.469 29.700 -0.219 0.000 0.762 141 E HN 0.463 nan 8.360 nan 0.000 0.454 142 I N 1.520 121.824 120.570 -0.444 0.000 2.185 142 I HA -0.279 3.907 4.170 0.027 0.000 0.246 142 I C 2.648 178.576 176.117 -0.315 0.000 1.088 142 I CA 1.245 62.293 61.300 -0.421 0.000 1.347 142 I CB -1.548 35.962 38.000 -0.817 0.000 1.041 142 I HN 0.307 nan 8.210 nan 0.000 0.415 143 A N 1.146 123.730 122.820 -0.394 0.000 1.930 143 A HA -0.208 4.129 4.320 0.027 0.000 0.217 143 A C 2.402 179.856 177.584 -0.216 0.000 1.175 143 A CA 1.587 53.452 52.037 -0.287 0.000 0.627 143 A CB -0.625 18.197 19.000 -0.296 0.000 0.815 143 A HN 0.721 nan 8.150 nan 0.000 0.443 144 R N -0.792 119.521 120.500 -0.311 0.000 2.193 144 R HA 0.056 4.413 4.340 0.027 0.000 0.213 144 R C 1.669 177.854 176.300 -0.190 0.000 1.055 144 R CA 1.105 57.044 56.100 -0.269 0.000 0.995 144 R CB -0.273 29.769 30.300 -0.429 0.000 0.893 144 R HN 0.392 nan 8.270 nan 0.000 0.459 145 R N -0.034 120.349 120.500 -0.195 0.000 2.280 145 R HA 0.132 4.489 4.340 0.027 0.000 0.195 145 R C -0.033 175.981 176.300 -0.477 0.000 0.935 145 R CA 0.361 56.296 56.100 -0.274 0.000 1.033 145 R CB 0.345 30.497 30.300 -0.247 0.000 0.964 145 R HN 0.361 nan 8.270 nan 0.000 0.489 146 H N 0.486 119.542 119.070 -0.023 0.000 2.538 146 H HA 0.144 4.718 4.556 0.029 0.000 0.239 146 H C -2.099 173.283 175.328 0.089 0.000 1.401 146 H CA -1.658 54.444 56.048 0.090 0.000 1.499 146 H CB 1.580 31.460 29.762 0.196 0.000 1.624 146 H HN -0.007 nan 8.280 nan 0.000 0.524 147 P HA -0.089 nan 4.420 nan 0.000 0.244 147 P C 0.043 177.199 177.300 -0.241 0.000 1.211 147 P CA 0.892 63.949 63.100 -0.071 0.000 0.760 147 P CB -0.037 31.596 31.700 -0.113 0.000 0.961 148 Y N -2.993 117.367 120.300 0.101 0.000 2.563 148 Y HA 0.285 4.851 4.550 0.026 0.000 0.250 148 Y C 0.880 176.866 175.900 0.143 0.000 1.126 148 Y CA -1.073 57.081 58.100 0.090 0.000 1.231 148 Y CB -0.306 38.185 38.460 0.052 0.000 1.288 148 Y HN -0.231 nan 8.280 nan 0.000 0.537 149 F N 1.502 121.540 119.950 0.146 0.000 2.623 149 F HA -0.086 4.446 4.527 0.009 0.000 0.383 149 F C 0.435 176.323 175.800 0.148 0.000 1.077 149 F CA -0.611 57.447 58.000 0.097 0.000 1.268 149 F CB 0.141 39.133 39.000 -0.014 0.000 1.053 149 F HN 0.081 nan 8.300 nan 0.000 0.571 150 Y N 7.438 127.821 120.300 0.139 0.000 2.828 150 Y HA 0.154 4.763 4.550 0.098 0.000 0.364 150 Y C 1.140 177.241 175.900 0.335 0.000 1.277 150 Y CA -0.437 57.776 58.100 0.188 0.000 1.713 150 Y CB -0.202 38.319 38.460 0.102 0.000 1.278 150 Y HN 0.754 nan 8.280 nan 0.000 0.502 151 A N 7.502 130.436 122.820 0.190 0.000 1.881 151 A HA -0.240 4.096 4.320 0.027 0.000 0.219 151 A C -0.200 177.343 177.584 -0.068 0.000 1.215 151 A CA 2.075 54.125 52.037 0.023 0.000 0.648 151 A CB -1.820 17.144 19.000 -0.059 0.000 0.832 151 A HN 0.632 nan 8.150 nan 0.000 0.455 152 P HA -0.175 nan 4.420 nan 0.000 0.215 152 P C 1.342 178.600 177.300 -0.069 0.000 1.157 152 P CA 1.479 64.417 63.100 -0.270 0.000 0.874 152 P CB -0.074 31.306 31.700 -0.532 0.000 0.790 153 E N -0.963 119.208 120.200 -0.048 0.000 2.150 153 E HA -0.131 4.235 4.350 0.027 0.000 0.193 153 E C 1.855 178.882 176.600 0.711 0.000 0.985 153 E CA 0.682 57.331 56.400 0.415 0.000 0.814 153 E CB -0.827 29.247 29.700 0.623 0.000 0.752 153 E HN 0.147 nan 8.360 nan 0.000 0.466 154 L N 0.773 122.308 121.223 0.520 0.000 2.131 154 L HA -0.111 4.245 4.340 0.027 0.000 0.210 154 L C 2.126 179.150 176.870 0.257 0.000 1.092 154 L CA 1.227 56.227 54.840 0.267 0.000 0.759 154 L CB -0.500 41.442 42.059 -0.196 0.000 0.903 154 L HN 0.082 nan 8.230 nan 0.000 0.435 155 L N -2.056 119.287 121.223 0.201 0.000 2.093 155 L HA -0.218 4.138 4.340 0.027 0.000 0.208 155 L C 2.415 179.411 176.870 0.211 0.000 1.085 155 L CA 1.187 56.122 54.840 0.158 0.000 0.755 155 L CB -0.665 41.450 42.059 0.094 0.000 0.904 155 L HN 0.280 nan 8.230 nan 0.000 0.435 156 F N 0.374 120.403 119.950 0.133 0.000 2.134 156 F HA -0.220 4.290 4.527 -0.029 0.000 0.299 156 F C 2.099 177.889 175.800 -0.017 0.000 1.097 156 F CA 1.419 59.433 58.000 0.023 0.000 1.264 156 F CB -0.272 38.706 39.000 -0.036 0.000 1.001 156 F HN -0.128 nan 8.300 nan 0.000 0.479 157 F N 0.354 120.394 119.950 0.150 0.000 2.146 157 F HA -0.060 4.472 4.527 0.008 0.000 0.298 157 F C 2.596 178.412 175.800 0.027 0.000 1.096 157 F CA 1.225 59.273 58.000 0.080 0.000 1.275 157 F CB -1.320 37.836 39.000 0.261 0.000 1.008 157 F HN 0.055 nan 8.300 nan 0.000 0.480 158 A N 0.052 123.078 122.820 0.342 0.000 1.892 158 A HA -0.298 4.039 4.320 0.027 0.000 0.218 158 A C 2.219 179.836 177.584 0.055 0.000 1.188 158 A CA 2.153 54.343 52.037 0.256 0.000 0.631 158 A CB -0.868 18.308 19.000 0.292 0.000 0.822 158 A HN 0.354 nan 8.150 nan 0.000 0.447 159 K N -0.777 119.611 120.400 -0.021 0.000 2.209 159 K HA -0.090 4.246 4.320 0.027 0.000 0.204 159 K C 2.163 178.665 176.600 -0.163 0.000 1.048 159 K CA 1.161 57.397 56.287 -0.084 0.000 0.940 159 K CB -0.110 32.318 32.500 -0.121 0.000 0.729 159 K HN 0.418 nan 8.250 nan 0.000 0.451 160 R N -1.066 119.269 120.500 -0.274 0.000 2.200 160 R HA -0.077 4.279 4.340 0.027 0.000 0.208 160 R C 1.879 178.114 176.300 -0.108 0.000 1.033 160 R CA 0.653 56.590 56.100 -0.272 0.000 1.000 160 R CB -0.076 29.959 30.300 -0.442 0.000 0.906 160 R HN 0.264 nan 8.270 nan 0.000 0.462 161 Y N 1.873 122.026 120.300 -0.244 0.000 2.220 161 Y HA -0.146 4.417 4.550 0.023 0.000 0.291 161 Y C 2.298 178.131 175.900 -0.112 0.000 1.129 161 Y CA 1.366 59.309 58.100 -0.263 0.000 1.161 161 Y CB -0.033 38.031 38.460 -0.661 0.000 0.997 161 Y HN -0.188 nan 8.280 nan 0.000 0.522 162 K N 0.033 120.417 120.400 -0.026 0.000 2.026 162 K HA -0.172 4.164 4.320 0.027 0.000 0.208 162 K C 2.225 178.800 176.600 -0.043 0.000 1.048 162 K CA 1.314 57.593 56.287 -0.012 0.000 0.929 162 K CB -0.399 32.158 32.500 0.095 0.000 0.713 162 K HN 0.332 nan 8.250 nan 0.000 0.439 163 A N 1.027 123.812 122.820 -0.059 0.000 1.940 163 A HA -0.127 4.209 4.320 0.027 0.000 0.219 163 A C 2.303 179.815 177.584 -0.121 0.000 1.176 163 A CA 1.890 53.889 52.037 -0.063 0.000 0.631 163 A CB -0.786 18.163 19.000 -0.084 0.000 0.814 163 A HN 0.512 nan 8.150 nan 0.000 0.446 164 A N -0.942 121.755 122.820 -0.205 0.000 1.858 164 A HA -0.041 4.295 4.320 0.027 0.000 0.216 164 A C 1.939 179.258 177.584 -0.442 0.000 1.190 164 A CA 1.602 53.444 52.037 -0.324 0.000 0.617 164 A CB -0.829 17.920 19.000 -0.419 0.000 0.827 164 A HN 0.471 nan 8.150 nan 0.000 0.443 165 F N 0.504 120.097 119.950 -0.594 0.000 2.293 165 F HA -0.092 4.449 4.527 0.022 0.000 0.300 165 F C 2.585 178.136 175.800 -0.415 0.000 1.086 165 F CA 1.741 59.214 58.000 -0.879 0.000 1.375 165 F CB -0.484 37.261 39.000 -2.091 0.000 1.045 165 F HN 0.136 nan 8.300 nan 0.000 0.516 166 T N -1.128 113.454 114.554 0.046 0.000 3.043 166 T HA -0.027 4.339 4.350 0.027 0.000 0.263 166 T C 2.081 176.865 174.700 0.140 0.000 1.094 166 T CA 1.386 63.666 62.100 0.299 0.000 1.127 166 T CB -0.239 68.788 68.868 0.264 0.000 0.905 166 T HN 0.465 nan 8.240 nan 0.000 0.490 167 E N -0.593 119.621 120.200 0.023 0.000 2.389 167 E HA 0.102 4.468 4.350 0.027 0.000 0.199 167 E C 1.997 178.581 176.600 -0.027 0.000 0.978 167 E CA 0.334 56.733 56.400 -0.002 0.000 0.912 167 E CB -0.864 28.817 29.700 -0.032 0.000 0.907 167 E HN 0.599 nan 8.360 nan 0.000 0.494 168 c N -0.843 117.709 118.600 -0.081 0.000 2.611 168 c HA 0.122 4.709 4.570 0.027 0.000 0.282 168 c C 2.379 176.447 174.090 -0.037 0.000 1.321 168 c CA 0.365 56.634 56.329 -0.100 0.000 1.747 168 c CB -0.540 41.842 42.510 -0.214 0.000 2.124 168 c HN 0.763 nan 8.230 nan 0.000 0.531 169 c N 0.861 119.478 118.600 0.029 0.000 2.546 169 c HA 0.032 4.618 4.570 0.027 0.000 0.275 169 c C 1.344 175.546 174.090 0.186 0.000 1.393 169 c CA 0.666 57.085 56.329 0.150 0.000 1.703 169 c CB -2.146 40.539 42.510 0.291 0.000 1.710 169 c HN 0.663 nan 8.230 nan 0.000 0.581 170 Q N 0.377 120.242 119.800 0.108 0.000 2.805 170 Q HA 0.553 4.910 4.340 0.027 0.000 0.360 170 Q C -0.662 175.356 176.000 0.031 0.000 0.832 170 Q CA -0.012 55.835 55.803 0.073 0.000 1.020 170 Q CB 0.537 29.323 28.738 0.081 0.000 1.444 170 Q HN 0.524 nan 8.270 nan 0.000 0.391 171 A N -0.374 122.459 122.820 0.020 0.000 2.602 171 A HA 0.808 5.145 4.320 0.027 0.000 0.290 171 A C 0.234 177.820 177.584 0.003 0.000 1.114 171 A CA 0.077 52.117 52.037 0.005 0.000 0.683 171 A CB 0.382 19.379 19.000 -0.005 0.000 1.281 171 A HN 0.391 nan 8.150 nan 0.000 0.416 172 A N -0.119 122.700 122.820 -0.002 0.000 1.852 172 A HA -0.022 4.314 4.320 0.027 0.000 0.217 172 A C 0.880 178.463 177.584 -0.002 0.000 1.215 172 A CA 2.403 54.439 52.037 -0.002 0.000 0.641 172 A CB -0.538 18.460 19.000 -0.004 0.000 0.838 172 A HN 0.823 nan 8.150 nan 0.000 0.450 173 D N -2.039 118.357 120.400 -0.006 0.000 2.163 173 D HA 0.463 5.119 4.640 0.027 0.000 0.248 173 D C 0.527 176.818 176.300 -0.016 0.000 1.035 173 D CA -0.283 53.712 54.000 -0.009 0.000 0.872 173 D CB 1.521 42.315 40.800 -0.011 0.000 1.183 173 D HN 0.275 nan 8.370 nan 0.000 0.445 174 K N 1.532 121.921 120.400 -0.017 0.000 2.266 174 K HA 0.212 4.548 4.320 0.027 0.000 0.209 174 K C 1.598 178.167 176.600 -0.051 0.000 1.065 174 K CA 0.173 56.440 56.287 -0.034 0.000 0.946 174 K CB 0.007 32.497 32.500 -0.017 0.000 1.069 174 K HN 0.326 nan 8.250 nan 0.000 0.472 175 A N 1.231 124.032 122.820 -0.032 0.000 2.272 175 A HA -0.023 4.313 4.320 0.027 0.000 0.213 175 A C 1.850 179.414 177.584 -0.033 0.000 1.183 175 A CA 1.614 53.632 52.037 -0.032 0.000 0.719 175 A CB -0.573 18.421 19.000 -0.010 0.000 0.771 175 A HN 0.355 nan 8.150 nan 0.000 0.484 176 A N -2.517 120.282 122.820 -0.034 0.000 2.229 176 A HA 0.209 4.545 4.320 0.027 0.000 0.211 176 A C 1.883 179.441 177.584 -0.042 0.000 1.193 176 A CA 0.865 52.884 52.037 -0.030 0.000 0.879 176 A CB -0.681 18.307 19.000 -0.020 0.000 0.911 176 A HN 0.666 nan 8.150 nan 0.000 0.492 177 c N -1.488 117.076 118.600 -0.060 0.000 2.543 177 c HA 0.305 4.891 4.570 0.027 0.000 0.289 177 c C 2.188 176.208 174.090 -0.117 0.000 1.368 177 c CA 0.987 57.270 56.329 -0.077 0.000 1.778 177 c CB -0.975 41.489 42.510 -0.076 0.000 2.155 177 c HN 0.499 nan 8.230 nan 0.000 0.529 178 L N 1.421 122.548 121.223 -0.159 0.000 1.950 178 L HA 0.066 4.422 4.340 0.027 0.000 0.210 178 L C 2.465 179.225 176.870 -0.184 0.000 1.079 178 L CA 2.016 56.705 54.840 -0.251 0.000 0.754 178 L CB -1.029 40.821 42.059 -0.347 0.000 0.889 178 L HN 0.408 nan 8.230 nan 0.000 0.433 179 L N -0.416 120.730 121.223 -0.128 0.000 2.058 179 L HA -0.310 4.046 4.340 0.027 0.000 0.226 179 L C -0.058 176.785 176.870 -0.045 0.000 1.089 179 L CA 2.167 56.967 54.840 -0.067 0.000 0.799 179 L CB -2.478 39.561 42.059 -0.033 0.000 0.900 179 L HN 0.299 nan 8.230 nan 0.000 0.442 180 P HA -0.182 nan 4.420 nan 0.000 0.217 180 P C 1.368 178.654 177.300 -0.024 0.000 1.148 180 P CA 1.498 64.583 63.100 -0.025 0.000 0.828 180 P CB 0.011 31.694 31.700 -0.028 0.000 0.783 181 K N -1.005 119.363 120.400 -0.054 0.000 2.137 181 K HA 0.088 4.424 4.320 0.027 0.000 0.202 181 K C 2.008 178.596 176.600 -0.019 0.000 1.052 181 K CA 0.770 57.028 56.287 -0.049 0.000 0.961 181 K CB -0.493 31.946 32.500 -0.102 0.000 0.741 181 K HN 0.178 nan 8.250 nan 0.000 0.452 182 L N 1.339 122.539 121.223 -0.038 0.000 2.191 182 L HA -0.191 4.165 4.340 0.027 0.000 0.212 182 L C 1.811 178.722 176.870 0.068 0.000 1.103 182 L CA 0.906 55.766 54.840 0.033 0.000 0.769 182 L CB -0.399 41.670 42.059 0.017 0.000 0.908 182 L HN 0.177 nan 8.230 nan 0.000 0.438 183 D N 0.156 120.582 120.400 0.043 0.000 2.077 183 D HA -0.225 4.431 4.640 0.027 0.000 0.196 183 D C 1.966 178.311 176.300 0.075 0.000 0.986 183 D CA 1.246 55.279 54.000 0.055 0.000 0.829 183 D CB -0.037 40.785 40.800 0.038 0.000 0.983 183 D HN 0.321 nan 8.370 nan 0.000 0.453 184 E N 0.243 120.483 120.200 0.068 0.000 2.219 184 E HA -0.156 4.210 4.350 0.027 0.000 0.198 184 E C 2.305 178.991 176.600 0.143 0.000 0.998 184 E CA 0.512 56.965 56.400 0.088 0.000 0.818 184 E CB 0.003 29.742 29.700 0.065 0.000 0.741 184 E HN 0.223 nan 8.360 nan 0.000 0.477 185 L N 0.095 121.413 121.223 0.159 0.000 2.068 185 L HA -0.123 4.233 4.340 0.027 0.000 0.204 185 L C 2.515 179.529 176.870 0.240 0.000 1.076 185 L CA 0.634 55.630 54.840 0.260 0.000 0.753 185 L CB -0.377 41.835 42.059 0.255 0.000 0.910 185 L HN 0.060 nan 8.230 nan 0.000 0.439 186 R N 0.324 120.917 120.500 0.156 0.000 2.127 186 R HA -0.155 4.201 4.340 0.027 0.000 0.238 186 R C 1.600 177.957 176.300 0.096 0.000 1.134 186 R CA 1.347 57.509 56.100 0.103 0.000 0.975 186 R CB -1.141 29.212 30.300 0.088 0.000 0.865 186 R HN 0.397 nan 8.270 nan 0.000 0.447 187 D N 0.457 120.926 120.400 0.116 0.000 2.091 187 D HA -0.108 4.548 4.640 0.027 0.000 0.199 187 D C 1.807 178.188 176.300 0.135 0.000 0.980 187 D CA 1.041 55.105 54.000 0.107 0.000 0.831 187 D CB -0.094 40.764 40.800 0.097 0.000 0.987 187 D HN 0.343 nan 8.370 nan 0.000 0.460 188 E N -0.140 120.184 120.200 0.208 0.000 2.153 188 E HA -0.105 4.261 4.350 0.027 0.000 0.194 188 E C 2.068 178.842 176.600 0.291 0.000 0.988 188 E CA 1.012 57.595 56.400 0.305 0.000 0.811 188 E CB -0.132 29.830 29.700 0.437 0.000 0.746 188 E HN 0.290 nan 8.360 nan 0.000 0.466 189 G N 1.078 109.972 108.800 0.157 0.000 2.404 189 G HA2 -0.266 3.710 3.960 0.027 0.000 0.215 189 G HA3 -0.266 3.710 3.960 0.027 0.000 0.215 189 G C 1.483 176.300 174.900 -0.139 0.000 1.174 189 G CA 0.706 45.704 45.100 -0.169 0.000 0.780 189 G HN 0.151 nan 8.290 nan 0.000 0.537 190 K N 0.504 120.874 120.400 -0.051 0.000 2.103 190 K HA -0.011 4.325 4.320 0.027 0.000 0.207 190 K C 2.910 179.494 176.600 -0.026 0.000 1.048 190 K CA 0.988 57.253 56.287 -0.036 0.000 0.930 190 K CB -0.193 32.334 32.500 0.045 0.000 0.716 190 K HN 0.282 nan 8.250 nan 0.000 0.444 191 A N 0.601 123.436 122.820 0.025 0.000 1.898 191 A HA -0.165 4.172 4.320 0.027 0.000 0.216 191 A C 2.223 179.795 177.584 -0.021 0.000 1.181 191 A CA 1.848 53.916 52.037 0.052 0.000 0.620 191 A CB -0.639 18.428 19.000 0.112 0.000 0.819 191 A HN 0.230 nan 8.150 nan 0.000 0.442 192 S N -0.727 114.928 115.700 -0.075 0.000 2.353 192 S HA -0.168 4.318 4.470 0.027 0.000 0.222 192 S C 2.402 176.752 174.600 -0.417 0.000 1.035 192 S CA 1.902 59.974 58.200 -0.213 0.000 1.025 192 S CB -0.448 62.568 63.200 -0.306 0.000 0.902 192 S HN 0.641 nan 8.310 nan 0.000 0.440 193 S N 0.669 116.035 115.700 -0.556 0.000 2.359 193 S HA -0.120 4.366 4.470 0.027 0.000 0.224 193 S C 2.040 176.546 174.600 -0.156 0.000 1.035 193 S CA 1.589 59.552 58.200 -0.395 0.000 1.018 193 S CB -0.815 62.275 63.200 -0.184 0.000 0.876 193 S HN 0.638 nan 8.310 nan 0.000 0.448 194 A N 1.544 124.303 122.820 -0.102 0.000 1.849 194 A HA -0.197 4.140 4.320 0.027 0.000 0.217 194 A C 2.129 179.655 177.584 -0.097 0.000 1.202 194 A CA 2.104 54.096 52.037 -0.075 0.000 0.629 194 A CB -1.062 17.907 19.000 -0.051 0.000 0.834 194 A HN 0.607 nan 8.150 nan 0.000 0.447 195 K N -1.321 119.031 120.400 -0.080 0.000 2.077 195 K HA -0.316 4.020 4.320 0.027 0.000 0.213 195 K C 2.354 178.887 176.600 -0.112 0.000 1.051 195 K CA 2.258 58.505 56.287 -0.067 0.000 0.929 195 K CB -0.142 32.342 32.500 -0.027 0.000 0.715 195 K HN 0.519 nan 8.250 nan 0.000 0.451 196 Q N 0.444 120.162 119.800 -0.136 0.000 2.172 196 Q HA -0.116 4.241 4.340 0.027 0.000 0.200 196 Q C 1.833 177.772 176.000 -0.102 0.000 0.964 196 Q CA 1.327 57.053 55.803 -0.129 0.000 0.855 196 Q CB -0.069 28.599 28.738 -0.117 0.000 0.918 196 Q HN 0.101 nan 8.270 nan 0.000 0.444 197 R N -0.268 120.168 120.500 -0.108 0.000 2.120 197 R HA -0.094 4.262 4.340 0.027 0.000 0.234 197 R C 1.856 178.048 176.300 -0.181 0.000 1.123 197 R CA 1.104 57.111 56.100 -0.155 0.000 0.975 197 R CB -0.748 29.456 30.300 -0.160 0.000 0.866 197 R HN 0.416 nan 8.270 nan 0.000 0.446 198 L N 0.660 121.776 121.223 -0.179 0.000 2.056 198 L HA -0.085 4.271 4.340 0.027 0.000 0.207 198 L C 1.558 178.275 176.870 -0.254 0.000 1.078 198 L CA 1.868 56.579 54.840 -0.216 0.000 0.749 198 L CB -0.404 41.508 42.059 -0.244 0.000 0.901 198 L HN 0.081 nan 8.230 nan 0.000 0.433 199 K N -1.061 119.187 120.400 -0.253 0.000 2.002 199 K HA -0.177 4.159 4.320 0.027 0.000 0.209 199 K C 2.127 178.642 176.600 -0.141 0.000 1.048 199 K CA 1.827 57.986 56.287 -0.212 0.000 0.930 199 K CB -0.709 31.661 32.500 -0.216 0.000 0.714 199 K HN 0.428 nan 8.250 nan 0.000 0.438 200 c N 0.732 119.277 118.600 -0.093 0.000 2.429 200 c HA -0.101 4.485 4.570 0.027 0.000 0.277 200 c C 2.954 177.016 174.090 -0.047 0.000 1.262 200 c CA 0.807 57.121 56.329 -0.025 0.000 1.733 200 c CB -0.987 41.584 42.510 0.102 0.000 2.010 200 c HN 0.555 nan 8.230 nan 0.000 0.483 201 A N 0.517 123.279 122.820 -0.097 0.000 1.877 201 A HA -0.163 4.173 4.320 0.027 0.000 0.216 201 A C 2.261 179.877 177.584 0.054 0.000 1.186 201 A CA 2.332 54.336 52.037 -0.055 0.000 0.620 201 A CB -0.885 18.068 19.000 -0.079 0.000 0.822 201 A HN 0.551 nan 8.150 nan 0.000 0.443 202 S N 0.019 115.735 115.700 0.025 0.000 2.359 202 S HA -0.184 4.302 4.470 0.027 0.000 0.222 202 S C 1.868 176.585 174.600 0.194 0.000 1.038 202 S CA 1.681 59.954 58.200 0.121 0.000 1.051 202 S CB -0.618 62.551 63.200 -0.050 0.000 0.944 202 S HN 0.490 nan 8.310 nan 0.000 0.433 203 L N 1.113 122.377 121.223 0.069 0.000 2.013 203 L HA -0.261 4.095 4.340 0.027 0.000 0.212 203 L C 2.836 179.737 176.870 0.051 0.000 1.073 203 L CA 1.570 56.423 54.840 0.022 0.000 0.753 203 L CB -0.539 41.441 42.059 -0.132 0.000 0.890 203 L HN 0.382 nan 8.230 nan 0.000 0.432 204 Q N -0.252 119.570 119.800 0.037 0.000 1.990 204 Q HA -0.190 4.166 4.340 0.027 0.000 0.200 204 Q C 2.143 178.117 176.000 -0.044 0.000 0.980 204 Q CA 1.521 57.333 55.803 0.014 0.000 0.832 204 Q CB 0.009 28.759 28.738 0.019 0.000 0.897 204 Q HN 0.422 nan 8.270 nan 0.000 0.427 205 K N -0.769 119.568 120.400 -0.105 0.000 2.432 205 K HA 0.001 4.337 4.320 0.027 0.000 0.196 205 K C 0.657 176.851 176.600 -0.677 0.000 1.038 205 K CA 0.703 56.739 56.287 -0.418 0.000 0.986 205 K CB 0.403 32.536 32.500 -0.611 0.000 0.782 205 K HN 0.136 nan 8.250 nan 0.000 0.485 206 F N -0.329 119.623 119.950 0.003 0.000 2.871 206 F HA 0.272 4.814 4.527 0.025 0.000 0.344 206 F C 0.719 176.539 175.800 0.035 0.000 1.078 206 F CA -0.194 57.817 58.000 0.017 0.000 1.149 206 F CB 1.295 40.304 39.000 0.014 0.000 1.087 206 F HN 0.009 nan 8.300 nan 0.000 0.557 207 G N 1.850 110.754 108.800 0.175 0.000 2.730 207 G HA2 -0.227 3.749 3.960 0.027 0.000 0.686 207 G HA3 -0.227 3.749 3.960 0.027 0.000 0.686 207 G C 0.615 175.611 174.900 0.160 0.000 1.343 207 G CA -0.105 45.072 45.100 0.129 0.000 0.826 207 G HN 0.472 nan 8.290 nan 0.000 0.582 208 E N 0.050 120.327 120.200 0.128 0.000 2.153 208 E HA -0.166 4.200 4.350 0.027 0.000 0.194 208 E C 2.368 179.105 176.600 0.228 0.000 0.988 208 E CA 1.541 58.047 56.400 0.176 0.000 0.811 208 E CB -0.105 29.665 29.700 0.116 0.000 0.746 208 E HN 0.710 nan 8.360 nan 0.000 0.466 209 R N 0.763 121.363 120.500 0.168 0.000 2.113 209 R HA -0.174 4.182 4.340 0.027 0.000 0.244 209 R C 2.401 178.803 176.300 0.170 0.000 1.142 209 R CA 1.740 57.934 56.100 0.155 0.000 0.953 209 R CB -1.456 28.919 30.300 0.125 0.000 0.860 209 R HN 0.537 nan 8.270 nan 0.000 0.438 210 A N -0.626 122.301 122.820 0.178 0.000 1.902 210 A HA -0.065 4.271 4.320 0.027 0.000 0.217 210 A C 2.172 179.861 177.584 0.174 0.000 1.181 210 A CA 1.676 53.802 52.037 0.149 0.000 0.623 210 A CB -0.846 18.241 19.000 0.145 0.000 0.818 210 A HN 0.674 nan 8.150 nan 0.000 0.443 211 F N 0.564 120.563 119.950 0.082 0.000 2.269 211 F HA -0.120 4.422 4.527 0.024 0.000 0.301 211 F C 2.098 178.009 175.800 0.185 0.000 1.082 211 F CA 1.904 59.966 58.000 0.102 0.000 1.360 211 F CB -0.035 39.002 39.000 0.061 0.000 1.041 211 F HN 0.134 nan 8.300 nan 0.000 0.512 212 K N -0.103 120.416 120.400 0.199 0.000 2.062 212 K HA -0.052 4.284 4.320 0.027 0.000 0.205 212 K C 2.364 178.997 176.600 0.054 0.000 1.051 212 K CA 0.984 57.340 56.287 0.116 0.000 0.941 212 K CB -0.496 32.103 32.500 0.166 0.000 0.719 212 K HN 0.293 nan 8.250 nan 0.000 0.440 213 A N 1.081 123.954 122.820 0.088 0.000 1.865 213 A HA -0.222 4.114 4.320 0.027 0.000 0.217 213 A C 1.914 179.512 177.584 0.024 0.000 1.191 213 A CA 1.543 53.623 52.037 0.071 0.000 0.623 213 A CB -1.046 18.006 19.000 0.085 0.000 0.826 213 A HN 0.556 nan 8.150 nan 0.000 0.444 214 W N 0.457 121.651 121.300 -0.177 0.000 2.298 214 W HA -0.253 4.420 4.660 0.022 0.000 0.328 214 W C 2.604 178.949 176.519 -0.289 0.000 1.259 214 W CA 2.856 60.050 57.345 -0.250 0.000 1.251 214 W CB -0.597 28.661 29.460 -0.337 0.000 1.161 214 W HN 0.374 nan 8.180 nan 0.000 0.466 215 A N -0.481 122.178 122.820 -0.268 0.000 1.986 215 A HA -0.222 4.114 4.320 0.027 0.000 0.220 215 A C 1.995 179.424 177.584 -0.259 0.000 1.171 215 A CA 2.295 54.109 52.037 -0.371 0.000 0.640 215 A CB -1.229 17.593 19.000 -0.296 0.000 0.811 215 A HN 0.249 nan 8.150 nan 0.000 0.451 216 V N -0.622 119.208 119.914 -0.139 0.000 2.626 216 V HA -0.200 3.936 4.120 0.027 0.000 0.252 216 V C 2.907 178.950 176.094 -0.085 0.000 1.067 216 V CA 1.713 63.996 62.300 -0.028 0.000 1.081 216 V CB -0.902 30.971 31.823 0.083 0.000 0.686 216 V HN 0.648 nan 8.190 nan 0.000 0.468 217 A N 0.655 123.339 122.820 -0.227 0.000 1.854 217 A HA -0.006 4.330 4.320 0.027 0.000 0.214 217 A C 0.485 177.870 177.584 -0.331 0.000 1.192 217 A CA 1.533 53.407 52.037 -0.271 0.000 0.611 217 A CB -1.715 17.087 19.000 -0.330 0.000 0.832 217 A HN 0.557 nan 8.150 nan 0.000 0.442 218 P HA -0.090 nan 4.420 nan 0.000 0.216 218 P C 1.494 178.560 177.300 -0.390 0.000 1.153 218 P CA 0.787 63.606 63.100 -0.468 0.000 0.844 218 P CB -0.151 31.163 31.700 -0.643 0.000 0.787 219 L N -0.914 120.119 121.223 -0.318 0.000 2.027 219 L HA -0.122 4.234 4.340 0.027 0.000 0.206 219 L C 2.337 179.114 176.870 -0.154 0.000 1.074 219 L CA 1.575 56.264 54.840 -0.252 0.000 0.745 219 L CB -1.224 40.826 42.059 -0.015 0.000 0.898 219 L HN -0.032 nan 8.230 nan 0.000 0.433 220 S N -0.803 114.873 115.700 -0.041 0.000 2.469 220 S HA -0.176 4.310 4.470 0.027 0.000 0.238 220 S C 1.896 176.418 174.600 -0.130 0.000 0.998 220 S CA 1.012 59.229 58.200 0.028 0.000 0.957 220 S CB -0.079 63.157 63.200 0.060 0.000 0.764 220 S HN 0.442 nan 8.310 nan 0.000 0.514 221 Q N 0.318 119.988 119.800 -0.215 0.000 2.089 221 Q HA 0.101 4.457 4.340 0.027 0.000 0.195 221 Q C 2.239 178.081 176.000 -0.263 0.000 0.963 221 Q CA 0.591 56.253 55.803 -0.235 0.000 0.834 221 Q CB -0.028 28.563 28.738 -0.245 0.000 0.906 221 Q HN 0.330 nan 8.270 nan 0.000 0.452 222 R N 0.038 120.279 120.500 -0.432 0.000 2.148 222 R HA -0.031 4.325 4.340 0.027 0.000 0.227 222 R C 0.244 176.297 176.300 -0.412 0.000 1.103 222 R CA 0.801 56.551 56.100 -0.584 0.000 0.983 222 R CB 0.105 29.756 30.300 -1.082 0.000 0.874 222 R HN 0.187 nan 8.270 nan 0.000 0.451 223 F N 0.117 120.046 119.950 -0.035 0.000 2.597 223 F HA 0.388 4.929 4.527 0.022 0.000 0.336 223 F C -1.772 174.030 175.800 0.004 0.000 1.432 223 F CA -3.501 54.496 58.000 -0.005 0.000 1.120 223 F CB 1.051 40.066 39.000 0.025 0.000 1.253 223 F HN -0.190 nan 8.300 nan 0.000 0.546 224 P HA -0.183 nan 4.420 nan 0.000 0.218 224 P C 1.524 178.850 177.300 0.044 0.000 1.146 224 P CA 1.417 64.513 63.100 -0.006 0.000 0.813 224 P CB 0.336 31.992 31.700 -0.072 0.000 0.778 225 K N -0.838 119.614 120.400 0.088 0.000 2.243 225 K HA 0.149 4.485 4.320 0.027 0.000 0.201 225 K C 1.146 177.818 176.600 0.121 0.000 1.051 225 K CA 0.249 56.583 56.287 0.078 0.000 0.970 225 K CB -0.672 31.859 32.500 0.051 0.000 0.755 225 K HN 0.078 nan 8.250 nan 0.000 0.465 226 A N 2.128 125.048 122.820 0.166 0.000 2.520 226 A HA 0.270 4.606 4.320 0.027 0.000 0.235 226 A C 0.383 178.107 177.584 0.233 0.000 1.065 226 A CA 0.397 52.530 52.037 0.161 0.000 0.764 226 A CB -0.155 18.948 19.000 0.173 0.000 1.002 226 A HN 0.386 nan 8.150 nan 0.000 0.502 227 E N 0.722 120.998 120.200 0.127 0.000 2.343 227 E HA 0.420 4.786 4.350 0.027 0.000 0.269 227 E C 0.470 177.033 176.600 -0.062 0.000 1.047 227 E CA -0.125 56.336 56.400 0.102 0.000 0.874 227 E CB 0.161 29.892 29.700 0.051 0.000 1.033 227 E HN 1.079 nan 8.360 nan 0.000 0.409 228 F N 1.822 121.500 119.950 -0.454 0.000 2.147 228 F HA -0.152 4.392 4.527 0.028 0.000 0.301 228 F C 2.313 177.908 175.800 -0.343 0.000 1.084 228 F CA 2.349 59.849 58.000 -0.833 0.000 1.268 228 F CB -0.546 37.968 39.000 -0.811 0.000 1.009 228 F HN 0.572 nan 8.300 nan 0.000 0.486 229 A N -0.389 122.177 122.820 -0.424 0.000 1.930 229 A HA -0.179 4.158 4.320 0.027 0.000 0.217 229 A C 2.104 179.503 177.584 -0.308 0.000 1.175 229 A CA 1.656 53.449 52.037 -0.407 0.000 0.627 229 A CB -0.839 18.061 19.000 -0.165 0.000 0.815 229 A HN 0.406 nan 8.150 nan 0.000 0.443 230 E N 0.033 120.124 120.200 -0.181 0.000 2.051 230 E HA -0.119 4.247 4.350 0.027 0.000 0.192 230 E C 1.918 178.454 176.600 -0.106 0.000 0.991 230 E CA 1.507 57.856 56.400 -0.085 0.000 0.799 230 E CB -0.462 29.229 29.700 -0.015 0.000 0.748 230 E HN 0.264 nan 8.360 nan 0.000 0.449 231 V N 0.260 120.093 119.914 -0.135 0.000 2.392 231 V HA -0.258 3.878 4.120 0.027 0.000 0.249 231 V C 2.294 178.297 176.094 -0.152 0.000 1.059 231 V CA 1.980 64.239 62.300 -0.067 0.000 1.051 231 V CB -0.619 31.208 31.823 0.007 0.000 0.658 231 V HN 0.208 nan 8.190 nan 0.000 0.455 232 S N -0.611 114.869 115.700 -0.367 0.000 2.368 232 S HA -0.173 4.313 4.470 0.027 0.000 0.224 232 S C 2.084 176.577 174.600 -0.179 0.000 1.029 232 S CA 1.162 59.169 58.200 -0.321 0.000 0.988 232 S CB -0.303 62.575 63.200 -0.536 0.000 0.838 232 S HN 0.467 nan 8.310 nan 0.000 0.462 233 K N 1.565 121.851 120.400 -0.189 0.000 2.097 233 K HA -0.013 4.323 4.320 0.027 0.000 0.206 233 K C 1.856 178.364 176.600 -0.154 0.000 1.049 233 K CA 1.117 57.301 56.287 -0.171 0.000 0.933 233 K CB -0.434 31.947 32.500 -0.199 0.000 0.717 233 K HN 0.377 nan 8.250 nan 0.000 0.442 234 L N 0.175 121.339 121.223 -0.099 0.000 2.095 234 L HA -0.094 4.262 4.340 0.027 0.000 0.204 234 L C 2.454 179.345 176.870 0.034 0.000 1.080 234 L CA 0.399 55.222 54.840 -0.028 0.000 0.759 234 L CB -0.385 41.705 42.059 0.052 0.000 0.914 234 L HN -0.146 nan 8.230 nan 0.000 0.439 235 V N -0.192 119.740 119.914 0.031 0.000 2.594 235 V HA -0.249 3.888 4.120 0.027 0.000 0.253 235 V C 2.512 178.673 176.094 0.111 0.000 1.069 235 V CA 2.183 64.529 62.300 0.077 0.000 1.082 235 V CB -0.644 31.207 31.823 0.046 0.000 0.680 235 V HN 0.493 nan 8.190 nan 0.000 0.469 236 T N -0.525 114.058 114.554 0.048 0.000 2.812 236 T HA -0.129 4.237 4.350 0.027 0.000 0.264 236 T C 1.616 176.353 174.700 0.062 0.000 1.042 236 T CA 1.450 63.582 62.100 0.052 0.000 1.140 236 T CB -0.272 68.594 68.868 -0.003 0.000 0.870 236 T HN 0.497 nan 8.240 nan 0.000 0.445 237 D N 1.184 121.601 120.400 0.028 0.000 2.117 237 D HA -0.009 4.647 4.640 0.027 0.000 0.198 237 D C 2.081 178.443 176.300 0.104 0.000 0.982 237 D CA 0.516 54.535 54.000 0.031 0.000 0.828 237 D CB -0.455 40.331 40.800 -0.023 0.000 0.967 237 D HN 0.120 nan 8.370 nan 0.000 0.464 238 L N 1.086 122.407 121.223 0.162 0.000 2.042 238 L HA -0.146 4.210 4.340 0.027 0.000 0.210 238 L C 2.377 179.489 176.870 0.404 0.000 1.076 238 L CA 1.662 56.679 54.840 0.296 0.000 0.749 238 L CB -1.091 41.161 42.059 0.322 0.000 0.893 238 L HN 0.006 nan 8.230 nan 0.000 0.432 239 T N -1.210 113.567 114.554 0.372 0.000 2.867 239 T HA -0.205 4.161 4.350 0.027 0.000 0.268 239 T C 1.944 176.712 174.700 0.113 0.000 1.057 239 T CA 1.364 63.660 62.100 0.327 0.000 1.136 239 T CB -0.039 69.027 68.868 0.330 0.000 0.874 239 T HN 0.292 nan 8.240 nan 0.000 0.466 240 K N 0.777 121.239 120.400 0.103 0.000 2.062 240 K HA -0.040 4.296 4.320 0.027 0.000 0.205 240 K C 2.209 178.831 176.600 0.037 0.000 1.051 240 K CA 0.840 57.156 56.287 0.049 0.000 0.941 240 K CB -0.211 32.314 32.500 0.041 0.000 0.719 240 K HN 0.123 nan 8.250 nan 0.000 0.440 241 V N 1.457 121.399 119.914 0.047 0.000 2.233 241 V HA -0.275 3.861 4.120 0.027 0.000 0.247 241 V C 2.342 178.406 176.094 -0.050 0.000 1.050 241 V CA 1.908 64.205 62.300 -0.006 0.000 1.010 241 V CB -0.714 31.090 31.823 -0.032 0.000 0.637 241 V HN 0.449 nan 8.190 nan 0.000 0.444 242 H N -0.158 118.937 119.070 0.040 0.000 2.421 242 H HA -0.107 4.471 4.556 0.037 0.000 0.298 242 H C 2.463 177.728 175.328 -0.106 0.000 1.087 242 H CA 1.888 57.901 56.048 -0.058 0.000 1.330 242 H CB -0.356 29.275 29.762 -0.217 0.000 1.388 242 H HN 0.431 nan 8.280 nan 0.000 0.526 243 T N 0.804 115.340 114.554 -0.029 0.000 2.708 243 T HA -0.125 4.241 4.350 0.027 0.000 0.266 243 T C 1.904 176.638 174.700 0.057 0.000 1.037 243 T CA 1.376 63.456 62.100 -0.032 0.000 1.146 243 T CB -0.021 68.817 68.868 -0.050 0.000 0.865 243 T HN 0.491 nan 8.240 nan 0.000 0.435 244 E N 0.127 120.363 120.200 0.060 0.000 2.017 244 E HA -0.111 4.255 4.350 0.027 0.000 0.193 244 E C 2.538 179.207 176.600 0.115 0.000 0.997 244 E CA 1.208 57.675 56.400 0.111 0.000 0.804 244 E CB -0.366 29.369 29.700 0.058 0.000 0.757 244 E HN 0.362 nan 8.360 nan 0.000 0.448 245 c N 0.372 119.022 118.600 0.082 0.000 2.403 245 c HA -0.183 4.403 4.570 0.027 0.000 0.277 245 c C 2.851 177.007 174.090 0.111 0.000 1.248 245 c CA 0.468 56.857 56.329 0.099 0.000 1.762 245 c CB -0.769 41.861 42.510 0.199 0.000 2.014 245 c HN 0.624 nan 8.230 nan 0.000 0.486 246 c N -1.508 117.173 118.600 0.135 0.000 2.467 246 c HA -0.072 4.514 4.570 0.027 0.000 0.279 246 c C 2.597 176.784 174.090 0.162 0.000 1.347 246 c CA 0.840 57.263 56.329 0.158 0.000 1.748 246 c CB -1.609 40.983 42.510 0.135 0.000 1.977 246 c HN 0.728 nan 8.230 nan 0.000 0.501 247 H N -0.076 119.032 119.070 0.065 0.000 2.529 247 H HA 0.087 4.658 4.556 0.025 0.000 0.277 247 H C 1.806 177.209 175.328 0.126 0.000 0.999 247 H CA 1.441 57.543 56.048 0.091 0.000 1.256 247 H CB 0.082 29.893 29.762 0.082 0.000 1.402 247 H HN 0.505 nan 8.280 nan 0.000 0.566 248 G N 1.091 109.867 108.800 -0.041 0.000 2.229 248 G HA2 -0.189 3.787 3.960 0.027 0.000 0.189 248 G HA3 -0.189 3.787 3.960 0.027 0.000 0.189 248 G C -0.272 174.550 174.900 -0.131 0.000 1.000 248 G CA 0.138 45.146 45.100 -0.154 0.000 0.663 248 G HN 0.461 nan 8.290 nan 0.000 0.493 249 D N 1.988 122.379 120.400 -0.016 0.000 2.688 249 D HA 0.300 4.956 4.640 0.027 0.000 0.228 249 D C 2.071 178.298 176.300 -0.121 0.000 1.116 249 D CA -0.239 53.704 54.000 -0.096 0.000 1.023 249 D CB 0.141 40.981 40.800 0.068 0.000 1.100 249 D HN 0.367 nan 8.370 nan 0.000 0.487 250 L N -0.217 120.898 121.223 -0.180 0.000 2.131 250 L HA -0.141 4.215 4.340 0.027 0.000 0.210 250 L C 2.292 179.064 176.870 -0.164 0.000 1.092 250 L CA 0.732 55.479 54.840 -0.155 0.000 0.759 250 L CB -0.242 41.710 42.059 -0.178 0.000 0.903 250 L HN 0.275 nan 8.230 nan 0.000 0.435 251 L N -0.053 121.044 121.223 -0.211 0.000 2.005 251 L HA -0.174 4.182 4.340 0.027 0.000 0.207 251 L C 2.889 179.685 176.870 -0.122 0.000 1.072 251 L CA 1.228 55.957 54.840 -0.185 0.000 0.744 251 L CB -0.613 41.319 42.059 -0.211 0.000 0.895 251 L HN 0.364 nan 8.230 nan 0.000 0.433 252 E N -0.183 119.951 120.200 -0.110 0.000 2.110 252 E HA -0.273 4.093 4.350 0.027 0.000 0.193 252 E C 2.337 178.910 176.600 -0.044 0.000 0.988 252 E CA 1.591 57.954 56.400 -0.061 0.000 0.804 252 E CB -1.238 28.441 29.700 -0.034 0.000 0.745 252 E HN 0.555 nan 8.360 nan 0.000 0.458 253 c N 1.706 120.277 118.600 -0.049 0.000 2.432 253 c HA 0.061 4.647 4.570 0.027 0.000 0.277 253 c C 3.078 177.135 174.090 -0.055 0.000 1.249 253 c CA 1.582 57.890 56.329 -0.035 0.000 1.725 253 c CB -1.094 41.401 42.510 -0.024 0.000 2.028 253 c HN 0.549 nan 8.230 nan 0.000 0.477 254 A N -0.278 122.492 122.820 -0.083 0.000 1.930 254 A HA -0.157 4.179 4.320 0.027 0.000 0.217 254 A C 2.095 179.646 177.584 -0.055 0.000 1.175 254 A CA 2.070 54.055 52.037 -0.088 0.000 0.627 254 A CB -0.850 18.092 19.000 -0.098 0.000 0.815 254 A HN 0.714 nan 8.150 nan 0.000 0.443 255 D N 0.120 120.488 120.400 -0.053 0.000 2.084 255 D HA -0.157 4.499 4.640 0.027 0.000 0.194 255 D C 1.276 177.568 176.300 -0.013 0.000 0.990 255 D CA 1.494 55.469 54.000 -0.042 0.000 0.826 255 D CB -0.239 40.519 40.800 -0.069 0.000 0.971 255 D HN 0.348 nan 8.370 nan 0.000 0.453 256 D N 0.194 120.589 120.400 -0.007 0.000 2.123 256 D HA -0.171 4.485 4.640 0.027 0.000 0.196 256 D C 2.141 178.454 176.300 0.022 0.000 0.992 256 D CA 0.593 54.601 54.000 0.013 0.000 0.833 256 D CB -0.275 40.534 40.800 0.015 0.000 0.954 256 D HN 0.256 nan 8.370 nan 0.000 0.455 257 R N 0.666 121.172 120.500 0.010 0.000 2.091 257 R HA -0.120 4.236 4.340 0.027 0.000 0.238 257 R C 2.120 178.441 176.300 0.036 0.000 1.136 257 R CA 1.485 57.601 56.100 0.027 0.000 0.959 257 R CB -0.119 30.178 30.300 -0.006 0.000 0.856 257 R HN 0.109 nan 8.270 nan 0.000 0.437 258 A N 1.121 123.953 122.820 0.020 0.000 1.898 258 A HA -0.159 4.177 4.320 0.027 0.000 0.216 258 A C 1.633 179.246 177.584 0.048 0.000 1.181 258 A CA 1.727 53.782 52.037 0.030 0.000 0.620 258 A CB -0.434 18.575 19.000 0.016 0.000 0.819 258 A HN 0.370 nan 8.150 nan 0.000 0.442 259 D N -0.280 120.148 120.400 0.048 0.000 2.123 259 D HA -0.149 4.507 4.640 0.027 0.000 0.196 259 D C 1.834 178.194 176.300 0.100 0.000 0.992 259 D CA 1.415 55.456 54.000 0.069 0.000 0.833 259 D CB -0.430 40.407 40.800 0.061 0.000 0.954 259 D HN 0.371 nan 8.370 nan 0.000 0.455 260 L N 0.972 122.248 121.223 0.088 0.000 2.056 260 L HA -0.012 4.344 4.340 0.027 0.000 0.207 260 L C 2.110 179.065 176.870 0.142 0.000 1.078 260 L CA 1.685 56.593 54.840 0.113 0.000 0.749 260 L CB -0.853 41.255 42.059 0.083 0.000 0.901 260 L HN -0.034 nan 8.230 nan 0.000 0.433 261 A N -0.564 122.318 122.820 0.103 0.000 1.940 261 A HA -0.264 4.072 4.320 0.027 0.000 0.219 261 A C 2.467 180.097 177.584 0.077 0.000 1.176 261 A CA 2.017 54.106 52.037 0.087 0.000 0.631 261 A CB -0.604 18.436 19.000 0.067 0.000 0.814 261 A HN 0.529 nan 8.150 nan 0.000 0.446 262 K N -1.744 118.704 120.400 0.081 0.000 2.001 262 K HA -0.186 4.150 4.320 0.027 0.000 0.208 262 K C 1.960 178.594 176.600 0.057 0.000 1.048 262 K CA 1.647 57.969 56.287 0.059 0.000 0.932 262 K CB -0.427 32.111 32.500 0.063 0.000 0.715 262 K HN 0.503 nan 8.250 nan 0.000 0.437 263 Y N 1.534 121.835 120.300 0.002 0.000 2.081 263 Y HA -0.344 4.220 4.550 0.022 0.000 0.280 263 Y C 2.200 178.084 175.900 -0.028 0.000 1.163 263 Y CA 2.083 60.178 58.100 -0.009 0.000 1.135 263 Y CB -0.461 37.996 38.460 -0.004 0.000 0.970 263 Y HN -0.098 nan 8.280 nan 0.000 0.498 264 I N -1.186 119.479 120.570 0.158 0.000 2.151 264 I HA -0.390 3.797 4.170 0.027 0.000 0.243 264 I C 2.677 178.739 176.117 -0.091 0.000 1.080 264 I CA 1.440 62.762 61.300 0.036 0.000 1.339 264 I CB -1.671 36.362 38.000 0.055 0.000 1.039 264 I HN 0.631 nan 8.210 nan 0.000 0.409 265 c N -0.293 118.271 118.600 -0.060 0.000 2.435 265 c HA -0.114 4.472 4.570 0.027 0.000 0.279 265 c C 2.641 176.664 174.090 -0.111 0.000 1.321 265 c CA 0.745 57.032 56.329 -0.069 0.000 1.752 265 c CB -1.347 41.145 42.510 -0.030 0.000 1.959 265 c HN 0.609 nan 8.230 nan 0.000 0.500 266 E N 1.070 121.171 120.200 -0.166 0.000 2.072 266 E HA -0.127 4.239 4.350 0.027 0.000 0.190 266 E C 1.098 177.559 176.600 -0.232 0.000 0.982 266 E CA 1.122 57.407 56.400 -0.192 0.000 0.803 266 E CB -0.236 29.326 29.700 -0.230 0.000 0.755 266 E HN 0.703 nan 8.360 nan 0.000 0.453 267 N N 0.839 119.336 118.700 -0.339 0.000 2.314 267 N HA -0.041 4.715 4.740 0.027 0.000 0.200 267 N C 1.189 176.584 175.510 -0.191 0.000 1.135 267 N CA -0.050 52.830 53.050 -0.284 0.000 0.835 267 N CB 0.173 38.425 38.487 -0.391 0.000 0.989 267 N HN 0.140 nan 8.380 nan 0.000 0.478 268 Q N 1.077 120.776 119.800 -0.167 0.000 2.207 268 Q HA -0.312 4.044 4.340 0.027 0.000 0.215 268 Q C 0.517 176.449 176.000 -0.113 0.000 1.006 268 Q CA 1.838 57.560 55.803 -0.134 0.000 0.903 268 Q CB -0.069 28.613 28.738 -0.095 0.000 0.947 268 Q HN 0.339 nan 8.270 nan 0.000 0.414 269 D N -0.691 119.653 120.400 -0.093 0.000 2.350 269 D HA -0.055 4.601 4.640 0.027 0.000 0.216 269 D C 1.064 177.327 176.300 -0.061 0.000 0.968 269 D CA 1.244 55.204 54.000 -0.066 0.000 0.894 269 D CB 0.109 40.877 40.800 -0.053 0.000 0.909 269 D HN 0.376 nan 8.370 nan 0.000 0.520 270 S N -1.227 114.426 115.700 -0.079 0.000 2.602 270 S HA 0.232 4.718 4.470 0.027 0.000 0.240 270 S C 1.224 175.779 174.600 -0.075 0.000 0.992 270 S CA -0.445 57.721 58.200 -0.057 0.000 0.971 270 S CB 0.294 63.466 63.200 -0.046 0.000 0.855 270 S HN 0.025 nan 8.310 nan 0.000 0.481 271 I N -0.406 120.083 120.570 -0.134 0.000 3.738 271 I HA 0.520 4.707 4.170 0.027 0.000 0.250 271 I C 0.702 176.690 176.117 -0.216 0.000 1.117 271 I CA 0.317 61.463 61.300 -0.258 0.000 1.624 271 I CB 0.306 38.025 38.000 -0.468 0.000 1.637 271 I HN 0.465 nan 8.210 nan 0.000 0.431 272 S N -0.888 114.698 115.700 -0.191 0.000 2.537 272 S HA 0.421 4.908 4.470 0.027 0.000 0.270 272 S C 0.508 175.104 174.600 -0.006 0.000 1.142 272 S CA 0.131 58.323 58.200 -0.013 0.000 0.870 272 S CB 2.025 65.314 63.200 0.149 0.000 1.112 272 S HN 0.251 nan 8.310 nan 0.000 0.466 273 S N 2.423 118.139 115.700 0.026 0.000 2.496 273 S HA 0.041 4.527 4.470 0.027 0.000 0.224 273 S C 1.409 176.022 174.600 0.022 0.000 0.996 273 S CA 0.249 58.457 58.200 0.013 0.000 0.927 273 S CB -0.043 63.164 63.200 0.012 0.000 0.774 273 S HN 0.608 nan 8.310 nan 0.000 0.524 274 K N 1.553 121.983 120.400 0.049 0.000 2.432 274 K HA 0.206 4.542 4.320 0.027 0.000 0.196 274 K C 1.230 177.860 176.600 0.050 0.000 1.038 274 K CA 0.324 56.642 56.287 0.051 0.000 0.986 274 K CB -0.404 32.138 32.500 0.069 0.000 0.782 274 K HN 0.388 nan 8.250 nan 0.000 0.485 275 L N 1.047 122.294 121.223 0.040 0.000 2.610 275 L HA -0.071 4.285 4.340 0.027 0.000 0.232 275 L C 2.635 179.511 176.870 0.009 0.000 1.149 275 L CA 0.696 55.551 54.840 0.024 0.000 0.872 275 L CB -0.869 41.181 42.059 -0.015 0.000 0.992 275 L HN 0.123 nan 8.230 nan 0.000 0.447 276 K N 0.782 121.186 120.400 0.007 0.000 1.965 276 K HA -0.204 4.132 4.320 0.027 0.000 0.218 276 K C 2.284 178.890 176.600 0.011 0.000 1.048 276 K CA 2.028 58.318 56.287 0.003 0.000 0.960 276 K CB -1.517 30.985 32.500 0.003 0.000 0.732 276 K HN 0.382 nan 8.250 nan 0.000 0.444 277 E N 0.186 120.396 120.200 0.016 0.000 2.147 277 E HA -0.215 4.151 4.350 0.027 0.000 0.199 277 E C 2.348 178.964 176.600 0.027 0.000 1.005 277 E CA 1.814 58.227 56.400 0.021 0.000 0.810 277 E CB -1.644 28.071 29.700 0.024 0.000 0.736 277 E HN 0.686 nan 8.360 nan 0.000 0.460 278 c N -0.501 118.117 118.600 0.030 0.000 2.413 278 c HA -0.123 4.463 4.570 0.027 0.000 0.276 278 c C 2.789 176.898 174.090 0.031 0.000 1.248 278 c CA 0.907 57.257 56.329 0.035 0.000 1.742 278 c CB -1.020 41.513 42.510 0.038 0.000 2.017 278 c HN 0.808 nan 8.230 nan 0.000 0.481 279 c N 0.727 119.339 118.600 0.020 0.000 2.511 279 c HA 0.125 4.711 4.570 0.027 0.000 0.277 279 c C 2.283 176.381 174.090 0.013 0.000 1.451 279 c CA 1.260 57.596 56.329 0.013 0.000 1.735 279 c CB -2.057 40.451 42.510 -0.003 0.000 1.704 279 c HN 0.802 nan 8.230 nan 0.000 0.571 280 E N 1.023 121.234 120.200 0.018 0.000 2.501 280 E HA 0.130 4.496 4.350 0.027 0.000 0.200 280 E C 0.440 177.055 176.600 0.026 0.000 1.016 280 E CA -0.237 56.174 56.400 0.018 0.000 0.921 280 E CB -0.137 29.572 29.700 0.015 0.000 1.034 280 E HN 0.879 nan 8.360 nan 0.000 0.468 281 K N -0.274 120.146 120.400 0.034 0.000 2.295 281 K HA 0.715 5.051 4.320 0.027 0.000 0.239 281 K C -2.832 173.797 176.600 0.049 0.000 0.991 281 K CA -2.330 53.983 56.287 0.044 0.000 0.845 281 K CB 1.415 33.949 32.500 0.056 0.000 1.197 281 K HN -0.205 nan 8.250 nan 0.000 0.441 282 P HA -0.129 nan 4.420 nan 0.000 0.264 282 P C 0.799 178.140 177.300 0.068 0.000 1.179 282 P CA -0.317 62.816 63.100 0.056 0.000 0.763 282 P CB 0.289 32.024 31.700 0.059 0.000 0.806 283 L N 4.534 125.792 121.223 0.058 0.000 2.012 283 L HA -0.292 4.064 4.340 0.027 0.000 0.236 283 L C 2.023 178.943 176.870 0.082 0.000 1.099 283 L CA 2.056 56.931 54.840 0.060 0.000 0.821 283 L CB -1.451 40.637 42.059 0.049 0.000 0.918 283 L HN 0.397 nan 8.230 nan 0.000 0.445 284 L N -1.167 120.121 121.223 0.109 0.000 2.021 284 L HA -0.292 4.064 4.340 0.027 0.000 0.215 284 L C 2.535 179.532 176.870 0.211 0.000 1.074 284 L CA 1.987 56.933 54.840 0.177 0.000 0.760 284 L CB -0.838 41.362 42.059 0.235 0.000 0.889 284 L HN 0.399 nan 8.230 nan 0.000 0.433 285 E N 0.212 120.541 120.200 0.216 0.000 2.150 285 E HA -0.201 4.165 4.350 0.027 0.000 0.193 285 E C 2.018 178.674 176.600 0.094 0.000 0.985 285 E CA 1.195 57.719 56.400 0.206 0.000 0.814 285 E CB -0.103 29.713 29.700 0.193 0.000 0.752 285 E HN 0.550 nan 8.360 nan 0.000 0.466 286 K N -0.555 119.890 120.400 0.075 0.000 2.305 286 K HA 0.162 4.498 4.320 0.027 0.000 0.199 286 K C 1.924 178.549 176.600 0.041 0.000 1.047 286 K CA 0.975 57.294 56.287 0.053 0.000 0.976 286 K CB 0.139 32.668 32.500 0.048 0.000 0.765 286 K HN -0.137 nan 8.250 nan 0.000 0.474 287 S N 1.020 116.744 115.700 0.040 0.000 2.345 287 S HA -0.166 4.320 4.470 0.027 0.000 0.220 287 S C 1.822 176.419 174.600 -0.004 0.000 1.031 287 S CA 1.407 59.629 58.200 0.036 0.000 0.996 287 S CB -0.486 62.739 63.200 0.042 0.000 0.882 287 S HN 0.601 nan 8.310 nan 0.000 0.445 288 H N 0.012 118.954 119.070 -0.212 0.000 2.387 288 H HA -0.083 4.482 4.556 0.015 0.000 0.299 288 H C 2.397 177.592 175.328 -0.221 0.000 1.090 288 H CA 1.744 57.564 56.048 -0.379 0.000 1.332 288 H CB -0.568 28.528 29.762 -1.110 0.000 1.386 288 H HN 0.424 nan 8.280 nan 0.000 0.516 289 c N -0.361 118.213 118.600 -0.043 0.000 2.432 289 c HA -0.122 4.464 4.570 0.027 0.000 0.277 289 c C 2.978 177.055 174.090 -0.022 0.000 1.249 289 c CA 1.223 57.548 56.329 -0.006 0.000 1.725 289 c CB -1.327 41.207 42.510 0.041 0.000 2.028 289 c HN 0.598 nan 8.230 nan 0.000 0.477 290 I N 1.297 121.872 120.570 0.009 0.000 2.286 290 I HA -0.083 4.103 4.170 0.027 0.000 0.248 290 I C 2.808 178.948 176.117 0.039 0.000 1.115 290 I CA 1.284 62.619 61.300 0.060 0.000 1.392 290 I CB -2.036 36.020 38.000 0.093 0.000 1.065 290 I HN 0.658 nan 8.210 nan 0.000 0.418 291 A N -0.568 122.235 122.820 -0.027 0.000 2.015 291 A HA -0.121 4.215 4.320 0.027 0.000 0.219 291 A C 1.987 179.501 177.584 -0.116 0.000 1.163 291 A CA 1.295 53.302 52.037 -0.050 0.000 0.646 291 A CB -0.288 18.674 19.000 -0.063 0.000 0.806 291 A HN 0.552 nan 8.150 nan 0.000 0.448 292 E N -0.015 120.085 120.200 -0.166 0.000 2.498 292 E HA 0.136 4.502 4.350 0.027 0.000 0.203 292 E C 0.648 177.204 176.600 -0.073 0.000 1.013 292 E CA 0.184 56.500 56.400 -0.139 0.000 0.927 292 E CB -0.346 29.244 29.700 -0.184 0.000 1.012 292 E HN 0.502 nan 8.360 nan 0.000 0.482 293 V N -0.344 119.544 119.914 -0.043 0.000 3.083 293 V HA 0.240 4.376 4.120 0.027 0.000 0.303 293 V C 0.431 176.492 176.094 -0.055 0.000 1.151 293 V CA 0.195 62.486 62.300 -0.015 0.000 1.275 293 V CB -0.202 31.656 31.823 0.058 0.000 0.950 293 V HN 0.217 nan 8.190 nan 0.000 0.506 294 E N 2.582 122.760 120.200 -0.038 0.000 2.283 294 E HA 0.405 4.771 4.350 0.027 0.000 0.267 294 E C 0.077 176.632 176.600 -0.075 0.000 1.045 294 E CA -1.007 55.354 56.400 -0.064 0.000 0.884 294 E CB 0.285 29.958 29.700 -0.045 0.000 1.106 294 E HN 0.909 nan 8.360 nan 0.000 0.408 295 N N 2.113 120.748 118.700 -0.107 0.000 2.412 295 N HA 0.035 4.791 4.740 0.027 0.000 0.254 295 N C -0.336 175.143 175.510 -0.052 0.000 1.232 295 N CA -0.079 52.903 53.050 -0.114 0.000 0.880 295 N CB 0.704 39.112 38.487 -0.131 0.000 1.076 295 N HN 0.721 nan 8.380 nan 0.000 0.458 296 D N 0.710 121.102 120.400 -0.013 0.000 2.371 296 D HA 0.130 4.786 4.640 0.027 0.000 0.242 296 D C -0.095 176.196 176.300 -0.014 0.000 1.218 296 D CA -0.095 53.922 54.000 0.028 0.000 0.945 296 D CB 0.536 41.398 40.800 0.103 0.000 1.137 296 D HN 0.545 nan 8.370 nan 0.000 0.464 297 E N 1.333 121.526 120.200 -0.011 0.000 2.344 297 E HA 0.181 4.548 4.350 0.027 0.000 0.270 297 E C 0.304 176.879 176.600 -0.041 0.000 1.021 297 E CA -0.247 56.134 56.400 -0.031 0.000 0.887 297 E CB 0.188 29.873 29.700 -0.024 0.000 0.997 297 E HN 0.527 nan 8.360 nan 0.000 0.429 298 M N 3.057 122.616 119.600 -0.068 0.000 2.238 298 M HA 0.307 4.803 4.480 0.027 0.000 0.347 298 M C -2.151 174.105 176.300 -0.073 0.000 1.173 298 M CA -1.391 53.856 55.300 -0.088 0.000 1.147 298 M CB 0.934 33.456 32.600 -0.130 0.000 1.547 298 M HN 0.316 nan 8.290 nan 0.000 0.455 299 P HA 0.128 nan 4.420 nan 0.000 0.271 299 P C -0.801 176.459 177.300 -0.066 0.000 1.233 299 P CA -0.147 62.921 63.100 -0.054 0.000 0.789 299 P CB 0.574 32.246 31.700 -0.047 0.000 0.951 300 A N 1.343 124.132 122.820 -0.051 0.000 3.325 300 A HA 0.031 4.367 4.320 0.027 0.000 0.187 300 A C 0.138 177.687 177.584 -0.058 0.000 1.800 300 A CA 0.325 52.329 52.037 -0.054 0.000 0.766 300 A CB -1.189 17.787 19.000 -0.040 0.000 1.206 300 A HN 0.547 nan 8.150 nan 0.000 0.449 301 D N 1.390 121.764 120.400 -0.044 0.000 2.389 301 D HA 0.227 4.883 4.640 0.027 0.000 0.278 301 D C -0.733 175.541 176.300 -0.044 0.000 1.398 301 D CA 0.848 54.824 54.000 -0.041 0.000 1.090 301 D CB -0.251 40.532 40.800 -0.028 0.000 1.108 301 D HN 0.202 nan 8.370 nan 0.000 0.532 302 L N 4.091 125.277 121.223 -0.061 0.000 2.307 302 L HA 0.335 4.691 4.340 0.027 0.000 0.284 302 L C -1.510 175.328 176.870 -0.052 0.000 1.023 302 L CA -1.815 52.988 54.840 -0.063 0.000 0.810 302 L CB 1.384 43.383 42.059 -0.101 0.000 1.231 302 L HN 0.121 nan 8.230 nan 0.000 0.423 303 P HA 0.033 nan 4.420 nan 0.000 0.269 303 P C -0.545 176.744 177.300 -0.018 0.000 1.217 303 P CA -0.407 62.681 63.100 -0.019 0.000 0.783 303 P CB 0.546 32.240 31.700 -0.008 0.000 0.898 304 S N 1.073 116.772 115.700 -0.001 0.000 2.510 304 S HA 0.093 4.579 4.470 0.027 0.000 0.279 304 S C 1.536 176.176 174.600 0.066 0.000 1.284 304 S CA -0.698 57.515 58.200 0.021 0.000 1.059 304 S CB 0.039 63.258 63.200 0.032 0.000 0.901 304 S HN 0.369 nan 8.310 nan 0.000 0.491 305 L N 2.749 124.033 121.223 0.102 0.000 2.089 305 L HA -0.231 4.125 4.340 0.027 0.000 0.213 305 L C 2.984 180.054 176.870 0.332 0.000 1.079 305 L CA 1.704 56.703 54.840 0.266 0.000 0.758 305 L CB -1.187 40.993 42.059 0.202 0.000 0.891 305 L HN 0.930 nan 8.230 nan 0.000 0.433 306 A N 0.304 123.225 122.820 0.168 0.000 1.869 306 A HA -0.330 4.006 4.320 0.027 0.000 0.218 306 A C 2.606 180.215 177.584 0.041 0.000 1.203 306 A CA 2.465 54.486 52.037 -0.025 0.000 0.638 306 A CB -1.107 17.816 19.000 -0.128 0.000 0.831 306 A HN 0.434 nan 8.150 nan 0.000 0.450 307 A N -0.393 122.445 122.820 0.030 0.000 1.909 307 A HA -0.328 4.008 4.320 0.027 0.000 0.221 307 A C 1.693 179.262 177.584 -0.025 0.000 1.223 307 A CA 2.512 54.553 52.037 0.008 0.000 0.658 307 A CB -0.796 18.203 19.000 -0.002 0.000 0.831 307 A HN 0.531 nan 8.150 nan 0.000 0.462 308 D N -2.556 117.781 120.400 -0.104 0.000 2.346 308 D HA 0.168 4.824 4.640 0.027 0.000 0.206 308 D C 0.666 176.685 176.300 -0.468 0.000 1.001 308 D CA 0.513 54.312 54.000 -0.335 0.000 0.871 308 D CB 0.002 40.453 40.800 -0.583 0.000 0.943 308 D HN 0.505 nan 8.370 nan 0.000 0.518 309 F N -0.745 119.316 119.950 0.186 0.000 2.706 309 F HA 0.196 4.739 4.527 0.027 0.000 0.313 309 F C 1.561 177.485 175.800 0.207 0.000 1.096 309 F CA -0.069 58.091 58.000 0.266 0.000 1.219 309 F CB 0.758 39.906 39.000 0.247 0.000 1.051 309 F HN -0.215 nan 8.300 nan 0.000 0.568 310 V N -1.684 118.376 119.914 0.243 0.000 3.261 310 V HA 0.029 4.166 4.120 0.027 0.000 0.212 310 V C 1.683 177.998 176.094 0.369 0.000 1.381 310 V CA 0.269 62.721 62.300 0.254 0.000 1.322 310 V CB 0.161 32.013 31.823 0.048 0.000 1.188 310 V HN -0.030 nan 8.190 nan 0.000 0.520 311 E N 0.822 121.151 120.200 0.215 0.000 2.107 311 E HA -0.041 4.325 4.350 0.027 0.000 0.191 311 E C 1.235 177.884 176.600 0.083 0.000 0.982 311 E CA 0.908 57.431 56.400 0.205 0.000 0.809 311 E CB 0.047 29.808 29.700 0.101 0.000 0.756 311 E HN 0.412 nan 8.360 nan 0.000 0.459 312 S N -0.091 115.647 115.700 0.063 0.000 2.558 312 S HA 0.060 4.546 4.470 0.027 0.000 0.287 312 S C 0.918 175.517 174.600 -0.001 0.000 1.321 312 S CA 0.710 58.916 58.200 0.011 0.000 1.048 312 S CB 0.966 64.174 63.200 0.013 0.000 0.844 312 S HN 0.255 nan 8.310 nan 0.000 0.512 313 K N 1.839 122.209 120.400 -0.050 0.000 2.374 313 K HA 0.199 4.535 4.320 0.027 0.000 0.196 313 K C 0.435 177.033 176.600 -0.004 0.000 1.023 313 K CA 0.881 57.133 56.287 -0.059 0.000 1.103 313 K CB -0.387 32.054 32.500 -0.098 0.000 0.848 313 K HN 0.830 nan 8.250 nan 0.000 0.528 314 D N -0.478 119.920 120.400 -0.004 0.000 2.424 314 D HA 0.126 4.782 4.640 0.027 0.000 0.220 314 D C 1.250 177.506 176.300 -0.074 0.000 1.150 314 D CA -0.110 53.874 54.000 -0.027 0.000 0.831 314 D CB 0.838 41.620 40.800 -0.029 0.000 0.981 314 D HN 0.098 nan 8.370 nan 0.000 0.500 315 V N 0.023 119.917 119.914 -0.033 0.000 2.220 315 V HA -0.336 3.800 4.120 0.027 0.000 0.246 315 V C 2.387 178.327 176.094 -0.258 0.000 1.049 315 V CA 1.489 63.705 62.300 -0.141 0.000 1.003 315 V CB -0.638 31.118 31.823 -0.111 0.000 0.634 315 V HN 0.428 nan 8.190 nan 0.000 0.444 316 c N -0.042 118.516 118.600 -0.070 0.000 2.411 316 c HA -0.188 4.398 4.570 0.027 0.000 0.279 316 c C 2.812 176.885 174.090 -0.029 0.000 1.288 316 c CA 1.513 57.840 56.329 -0.004 0.000 1.764 316 c CB -1.101 41.462 42.510 0.087 0.000 1.974 316 c HN 0.635 nan 8.230 nan 0.000 0.498 317 K N 0.875 121.233 120.400 -0.069 0.000 2.057 317 K HA -0.132 4.204 4.320 0.027 0.000 0.206 317 K C 1.717 178.237 176.600 -0.134 0.000 1.050 317 K CA 1.411 57.655 56.287 -0.073 0.000 0.935 317 K CB -0.268 32.199 32.500 -0.054 0.000 0.715 317 K HN 0.448 nan 8.250 nan 0.000 0.439 318 N N 0.127 118.664 118.700 -0.271 0.000 2.270 318 N HA -0.166 4.590 4.740 0.027 0.000 0.181 318 N C 1.679 176.955 175.510 -0.390 0.000 1.016 318 N CA 0.897 53.709 53.050 -0.396 0.000 0.870 318 N CB -0.344 37.688 38.487 -0.757 0.000 0.979 318 N HN 0.277 nan 8.380 nan 0.000 0.431 319 Y N 1.779 121.735 120.300 -0.573 0.000 2.181 319 Y HA -0.074 4.492 4.550 0.026 0.000 0.288 319 Y C 2.258 178.086 175.900 -0.120 0.000 1.146 319 Y CA 1.370 59.294 58.100 -0.293 0.000 1.164 319 Y CB -0.536 37.779 38.460 -0.241 0.000 0.982 319 Y HN 0.044 nan 8.280 nan 0.000 0.515 320 A N 0.314 123.031 122.820 -0.171 0.000 1.854 320 A HA -0.110 4.226 4.320 0.027 0.000 0.214 320 A C 2.063 179.560 177.584 -0.146 0.000 1.192 320 A CA 1.592 53.507 52.037 -0.203 0.000 0.611 320 A CB -0.626 18.320 19.000 -0.090 0.000 0.832 320 A HN 0.465 nan 8.150 nan 0.000 0.442 321 E N -0.472 119.672 120.200 -0.092 0.000 2.265 321 E HA -0.000 4.366 4.350 0.027 0.000 0.196 321 E C 0.565 177.150 176.600 -0.026 0.000 0.996 321 E CA 1.091 57.461 56.400 -0.050 0.000 0.832 321 E CB -0.124 29.557 29.700 -0.031 0.000 0.756 321 E HN 0.573 nan 8.360 nan 0.000 0.491 322 A N 0.932 123.739 122.820 -0.023 0.000 3.306 322 A HA 0.133 4.469 4.320 0.027 0.000 0.236 322 A C 1.041 178.682 177.584 0.095 0.000 1.182 322 A CA -0.204 51.858 52.037 0.043 0.000 1.024 322 A CB 0.008 19.067 19.000 0.098 0.000 1.384 322 A HN 0.092 nan 8.150 nan 0.000 0.751 323 K N 0.060 120.455 120.400 -0.009 0.000 2.015 323 K HA -0.251 4.085 4.320 0.027 0.000 0.216 323 K C 0.886 177.611 176.600 0.209 0.000 1.052 323 K CA 2.058 58.378 56.287 0.055 0.000 0.937 323 K CB -0.300 32.061 32.500 -0.232 0.000 0.719 323 K HN 0.262 nan 8.250 nan 0.000 0.446 324 D N 0.504 120.988 120.400 0.139 0.000 2.172 324 D HA -0.137 4.519 4.640 0.027 0.000 0.196 324 D C 2.006 178.435 176.300 0.215 0.000 0.999 324 D CA 1.260 55.360 54.000 0.167 0.000 0.856 324 D CB -0.069 40.806 40.800 0.125 0.000 0.934 324 D HN 0.168 nan 8.370 nan 0.000 0.453 325 V N -0.057 119.997 119.914 0.234 0.000 2.331 325 V HA -0.127 4.009 4.120 0.027 0.000 0.242 325 V C 2.085 178.331 176.094 0.253 0.000 1.034 325 V CA 0.924 63.383 62.300 0.266 0.000 1.027 325 V CB -0.553 31.426 31.823 0.260 0.000 0.667 325 V HN 0.110 nan 8.190 nan 0.000 0.457 326 F N 0.505 120.555 119.950 0.166 0.000 2.087 326 F HA -0.285 4.258 4.527 0.027 0.000 0.299 326 F C 2.102 178.067 175.800 0.275 0.000 1.100 326 F CA 1.930 60.067 58.000 0.228 0.000 1.226 326 F CB -0.123 39.035 39.000 0.263 0.000 0.983 326 F HN 0.037 nan 8.300 nan 0.000 0.479 327 L N -0.289 121.136 121.223 0.336 0.000 1.994 327 L HA -0.179 4.177 4.340 0.027 0.000 0.208 327 L C 2.894 179.835 176.870 0.119 0.000 1.071 327 L CA 1.369 56.350 54.840 0.236 0.000 0.745 327 L CB -1.778 40.443 42.059 0.269 0.000 0.892 327 L HN 0.335 nan 8.230 nan 0.000 0.431 328 G N 0.104 108.968 108.800 0.108 0.000 2.599 328 G HA2 -0.340 3.636 3.960 0.027 0.000 0.219 328 G HA3 -0.340 3.636 3.960 0.027 0.000 0.219 328 G C 1.570 176.310 174.900 -0.266 0.000 1.193 328 G CA 1.132 46.265 45.100 0.055 0.000 0.778 328 G HN 0.131 nan 8.290 nan 0.000 0.589 329 M N -0.331 118.928 119.600 -0.568 0.000 2.089 329 M HA -0.106 4.390 4.480 0.027 0.000 0.257 329 M C 2.407 178.582 176.300 -0.208 0.000 1.071 329 M CA 1.361 56.307 55.300 -0.589 0.000 1.096 329 M CB -1.200 31.226 32.600 -0.292 0.000 1.330 329 M HN 0.322 nan 8.290 nan 0.000 0.403 330 F N 1.024 120.704 119.950 -0.450 0.000 2.095 330 F HA -0.253 4.290 4.527 0.027 0.000 0.298 330 F C 2.163 177.682 175.800 -0.468 0.000 1.104 330 F CA 1.429 58.917 58.000 -0.853 0.000 1.232 330 F CB -0.449 38.004 39.000 -0.912 0.000 0.987 330 F HN 0.022 nan 8.300 nan 0.000 0.475 331 L N -0.014 121.103 121.223 -0.177 0.000 1.994 331 L HA -0.215 4.141 4.340 0.027 0.000 0.208 331 L C 2.308 179.065 176.870 -0.188 0.000 1.071 331 L CA 2.196 56.928 54.840 -0.180 0.000 0.745 331 L CB -1.695 40.359 42.059 -0.007 0.000 0.892 331 L HN 0.432 nan 8.230 nan 0.000 0.431 332 Y N 0.481 120.659 120.300 -0.204 0.000 2.114 332 Y HA -0.244 4.322 4.550 0.026 0.000 0.282 332 Y C 2.309 178.103 175.900 -0.177 0.000 1.165 332 Y CA 2.227 60.254 58.100 -0.122 0.000 1.148 332 Y CB -0.247 38.199 38.460 -0.024 0.000 0.972 332 Y HN 0.324 nan 8.280 nan 0.000 0.504 333 E N -1.105 118.850 120.200 -0.409 0.000 2.208 333 E HA -0.195 4.171 4.350 0.027 0.000 0.193 333 E C 1.819 178.113 176.600 -0.510 0.000 0.988 333 E CA 1.065 57.168 56.400 -0.495 0.000 0.828 333 E CB -0.485 29.081 29.700 -0.223 0.000 0.763 333 E HN 0.608 nan 8.360 nan 0.000 0.478 334 Y N 1.003 120.899 120.300 -0.674 0.000 2.269 334 Y HA 0.029 4.595 4.550 0.026 0.000 0.294 334 Y C 2.326 177.966 175.900 -0.435 0.000 1.120 334 Y CA 0.910 58.640 58.100 -0.616 0.000 1.159 334 Y CB -0.336 37.587 38.460 -0.894 0.000 1.024 334 Y HN -0.014 nan 8.280 nan 0.000 0.532 335 A N 1.303 124.007 122.820 -0.194 0.000 1.865 335 A HA -0.240 4.097 4.320 0.027 0.000 0.217 335 A C 2.300 179.734 177.584 -0.249 0.000 1.191 335 A CA 2.184 54.105 52.037 -0.194 0.000 0.623 335 A CB -0.830 18.054 19.000 -0.193 0.000 0.826 335 A HN 0.573 nan 8.150 nan 0.000 0.444 336 R N 0.309 120.607 120.500 -0.336 0.000 2.159 336 R HA -0.152 4.204 4.340 0.027 0.000 0.237 336 R C 1.641 177.740 176.300 -0.336 0.000 1.131 336 R CA 1.629 57.527 56.100 -0.337 0.000 0.982 336 R CB -0.434 29.592 30.300 -0.456 0.000 0.868 336 R HN 0.660 nan 8.270 nan 0.000 0.453 337 R N -0.359 119.897 120.500 -0.406 0.000 2.427 337 R HA 0.173 4.529 4.340 0.027 0.000 0.262 337 R C -0.354 175.478 176.300 -0.779 0.000 0.943 337 R CA -0.173 55.616 56.100 -0.518 0.000 1.081 337 R CB 0.235 30.211 30.300 -0.540 0.000 1.166 337 R HN 0.249 nan 8.270 nan 0.000 0.534 338 H N 0.545 119.376 119.070 -0.399 0.000 2.490 338 H HA 0.224 4.796 4.556 0.026 0.000 0.230 338 H C -2.303 172.827 175.328 -0.331 0.000 1.417 338 H CA -1.791 53.959 56.048 -0.497 0.000 1.449 338 H CB 1.885 31.104 29.762 -0.905 0.000 1.649 338 H HN 0.063 nan 8.280 nan 0.000 0.519 339 P HA -0.095 nan 4.420 nan 0.000 0.223 339 P C 1.216 178.481 177.300 -0.059 0.000 1.151 339 P CA 0.911 63.935 63.100 -0.127 0.000 0.787 339 P CB 0.338 31.954 31.700 -0.140 0.000 0.788 340 D N -2.478 117.918 120.400 -0.007 0.000 2.336 340 D HA -0.082 4.574 4.640 0.027 0.000 0.229 340 D C -0.104 176.370 176.300 0.291 0.000 1.061 340 D CA 0.243 54.303 54.000 0.099 0.000 0.875 340 D CB -0.285 40.586 40.800 0.118 0.000 0.904 340 D HN 0.123 nan 8.370 nan 0.000 0.525 341 Y N 1.448 121.720 120.300 -0.046 0.000 2.487 341 Y HA 0.300 4.866 4.550 0.026 0.000 0.337 341 Y C 0.813 176.650 175.900 -0.106 0.000 1.076 341 Y CA -2.489 55.557 58.100 -0.091 0.000 1.115 341 Y CB 1.742 40.118 38.460 -0.139 0.000 1.235 341 Y HN -0.124 nan 8.280 nan 0.000 0.468 342 S N 0.048 115.764 115.700 0.027 0.000 2.580 342 S HA 0.249 4.735 4.470 0.027 0.000 0.274 342 S C 0.939 175.508 174.600 -0.051 0.000 1.329 342 S CA -0.677 57.510 58.200 -0.023 0.000 1.036 342 S CB 1.069 64.249 63.200 -0.034 0.000 0.919 342 S HN 0.426 nan 8.310 nan 0.000 0.515 343 V N 2.609 122.471 119.914 -0.087 0.000 2.282 343 V HA -0.231 3.905 4.120 0.027 0.000 0.249 343 V C 2.662 178.706 176.094 -0.082 0.000 1.057 343 V CA 2.238 64.444 62.300 -0.158 0.000 1.032 343 V CB -1.428 30.219 31.823 -0.293 0.000 0.645 343 V HN 0.931 nan 8.190 nan 0.000 0.447 344 V N -1.130 118.780 119.914 -0.007 0.000 2.392 344 V HA -0.222 3.914 4.120 0.027 0.000 0.249 344 V C 2.374 178.427 176.094 -0.068 0.000 1.059 344 V CA 2.159 64.459 62.300 -0.001 0.000 1.051 344 V CB -1.010 30.820 31.823 0.012 0.000 0.658 344 V HN 0.465 nan 8.190 nan 0.000 0.455 345 L N 0.342 121.504 121.223 -0.101 0.000 2.017 345 L HA -0.046 4.311 4.340 0.027 0.000 0.208 345 L C 2.343 179.088 176.870 -0.208 0.000 1.073 345 L CA 1.905 56.642 54.840 -0.172 0.000 0.745 345 L CB -0.844 41.066 42.059 -0.248 0.000 0.894 345 L HN 0.290 nan 8.230 nan 0.000 0.432 346 L N -1.054 120.066 121.223 -0.172 0.000 2.079 346 L HA -0.251 4.105 4.340 0.027 0.000 0.210 346 L C 2.530 179.257 176.870 -0.238 0.000 1.081 346 L CA 1.286 55.979 54.840 -0.246 0.000 0.752 346 L CB -0.546 41.398 42.059 -0.193 0.000 0.896 346 L HN 0.336 nan 8.230 nan 0.000 0.433 347 L N -1.012 120.125 121.223 -0.145 0.000 2.156 347 L HA -0.141 4.215 4.340 0.027 0.000 0.208 347 L C 2.755 179.572 176.870 -0.089 0.000 1.095 347 L CA 0.932 55.720 54.840 -0.088 0.000 0.770 347 L CB -0.388 41.656 42.059 -0.026 0.000 0.914 347 L HN 0.165 nan 8.230 nan 0.000 0.439 348 R N 0.011 120.442 120.500 -0.115 0.000 2.081 348 R HA -0.113 4.243 4.340 0.027 0.000 0.235 348 R C 2.278 178.512 176.300 -0.110 0.000 1.131 348 R CA 1.197 57.241 56.100 -0.092 0.000 0.960 348 R CB -0.360 29.881 30.300 -0.097 0.000 0.856 348 R HN 0.305 nan 8.270 nan 0.000 0.436 349 L N 0.036 121.090 121.223 -0.282 0.000 2.046 349 L HA -0.130 4.227 4.340 0.027 0.000 0.208 349 L C 2.704 179.461 176.870 -0.188 0.000 1.077 349 L CA 1.186 55.717 54.840 -0.515 0.000 0.747 349 L CB -0.678 40.627 42.059 -1.256 0.000 0.896 349 L HN 0.244 nan 8.230 nan 0.000 0.432 350 A N 0.307 123.053 122.820 -0.122 0.000 1.908 350 A HA -0.271 4.065 4.320 0.027 0.000 0.218 350 A C 2.323 179.963 177.584 0.094 0.000 1.181 350 A CA 2.160 54.245 52.037 0.081 0.000 0.627 350 A CB -0.402 18.633 19.000 0.058 0.000 0.818 350 A HN 0.237 nan 8.150 nan 0.000 0.445 351 K N -0.576 119.855 120.400 0.052 0.000 2.062 351 K HA -0.046 4.290 4.320 0.027 0.000 0.205 351 K C 1.982 178.632 176.600 0.083 0.000 1.051 351 K CA 2.079 58.401 56.287 0.059 0.000 0.941 351 K CB -0.884 31.636 32.500 0.033 0.000 0.719 351 K HN 0.375 nan 8.250 nan 0.000 0.440 352 T N 0.149 114.785 114.554 0.137 0.000 2.720 352 T HA -0.165 4.201 4.350 0.027 0.000 0.268 352 T C 1.338 176.156 174.700 0.196 0.000 1.037 352 T CA 1.560 63.777 62.100 0.195 0.000 1.144 352 T CB -0.531 68.558 68.868 0.368 0.000 0.864 352 T HN 0.269 nan 8.240 nan 0.000 0.444 353 Y N 1.831 122.190 120.300 0.099 0.000 2.145 353 Y HA -0.125 4.441 4.550 0.027 0.000 0.286 353 Y C 2.517 178.317 175.900 -0.166 0.000 1.145 353 Y CA 1.629 59.684 58.100 -0.075 0.000 1.148 353 Y CB -0.395 37.821 38.460 -0.408 0.000 0.981 353 Y HN 0.278 nan 8.280 nan 0.000 0.507 354 E N -1.088 119.025 120.200 -0.145 0.000 2.077 354 E HA -0.198 4.168 4.350 0.027 0.000 0.193 354 E C 1.880 178.360 176.600 -0.201 0.000 0.989 354 E CA 1.983 58.259 56.400 -0.208 0.000 0.800 354 E CB -0.079 29.626 29.700 0.007 0.000 0.746 354 E HN 0.511 nan 8.360 nan 0.000 0.452 355 T N 0.006 114.508 114.554 -0.087 0.000 2.737 355 T HA -0.115 4.251 4.350 0.027 0.000 0.265 355 T C 1.906 176.546 174.700 -0.100 0.000 1.038 355 T CA 1.699 63.765 62.100 -0.056 0.000 1.144 355 T CB -0.524 68.341 68.868 -0.005 0.000 0.866 355 T HN 0.213 nan 8.240 nan 0.000 0.434 356 T N 2.457 116.940 114.554 -0.118 0.000 2.833 356 T HA 0.046 4.412 4.350 0.027 0.000 0.269 356 T C 1.932 176.527 174.700 -0.175 0.000 1.054 356 T CA 0.818 62.854 62.100 -0.107 0.000 1.135 356 T CB -0.365 68.465 68.868 -0.062 0.000 0.869 356 T HN 0.252 nan 8.240 nan 0.000 0.466 357 L N 0.444 121.425 121.223 -0.403 0.000 2.049 357 L HA -0.009 4.347 4.340 0.027 0.000 0.203 357 L C 2.787 179.449 176.870 -0.348 0.000 1.074 357 L CA 1.270 55.801 54.840 -0.516 0.000 0.749 357 L CB -0.606 40.818 42.059 -1.059 0.000 0.907 357 L HN 0.200 nan 8.230 nan 0.000 0.439 358 E N 1.257 121.256 120.200 -0.335 0.000 2.136 358 E HA -0.311 4.056 4.350 0.027 0.000 0.202 358 E C 2.173 178.780 176.600 0.013 0.000 1.019 358 E CA 2.872 59.261 56.400 -0.018 0.000 0.819 358 E CB -0.054 29.676 29.700 0.049 0.000 0.739 358 E HN 0.323 nan 8.360 nan 0.000 0.458 359 K N -0.237 120.149 120.400 -0.024 0.000 2.021 359 K HA 0.013 4.349 4.320 0.027 0.000 0.205 359 K C 2.472 179.078 176.600 0.010 0.000 1.047 359 K CA 1.094 57.381 56.287 -0.000 0.000 0.943 359 K CB -1.203 31.293 32.500 -0.007 0.000 0.725 359 K HN 0.365 nan 8.250 nan 0.000 0.439 360 c N 0.279 118.886 118.600 0.012 0.000 2.411 360 c HA -0.091 4.495 4.570 0.027 0.000 0.279 360 c C 2.583 176.715 174.090 0.071 0.000 1.288 360 c CA 0.721 57.081 56.329 0.052 0.000 1.764 360 c CB -1.071 41.531 42.510 0.153 0.000 1.974 360 c HN 0.740 nan 8.230 nan 0.000 0.498 361 c N 0.785 119.428 118.600 0.073 0.000 2.536 361 c HA 0.278 4.864 4.570 0.027 0.000 0.285 361 c C 2.306 176.437 174.090 0.068 0.000 1.371 361 c CA 0.746 57.130 56.329 0.092 0.000 1.675 361 c CB -2.160 40.420 42.510 0.117 0.000 1.689 361 c HN 0.731 nan 8.230 nan 0.000 0.589 362 A N -0.057 122.792 122.820 0.047 0.000 2.074 362 A HA 0.624 4.960 4.320 0.027 0.000 0.200 362 A C 1.393 178.988 177.584 0.018 0.000 1.335 362 A CA 0.708 52.766 52.037 0.033 0.000 0.922 362 A CB -0.606 18.414 19.000 0.032 0.000 0.972 362 A HN 0.452 nan 8.150 nan 0.000 0.475 363 A N -0.130 122.697 122.820 0.012 0.000 2.482 363 A HA 0.447 4.783 4.320 0.027 0.000 0.249 363 A C 1.768 179.348 177.584 -0.006 0.000 1.114 363 A CA 0.567 52.602 52.037 -0.002 0.000 0.797 363 A CB -0.508 18.484 19.000 -0.014 0.000 1.067 363 A HN 1.371 nan 8.150 nan 0.000 0.514 364 A N -0.276 122.535 122.820 -0.014 0.000 1.827 364 A HA -0.037 4.299 4.320 0.027 0.000 0.215 364 A C 1.073 178.645 177.584 -0.020 0.000 1.212 364 A CA 2.160 54.188 52.037 -0.015 0.000 0.624 364 A CB -0.631 18.358 19.000 -0.019 0.000 0.853 364 A HN 0.863 nan 8.150 nan 0.000 0.450 365 D N -1.140 119.238 120.400 -0.036 0.000 2.485 365 D HA 0.421 5.077 4.640 0.027 0.000 0.229 365 D C -1.940 174.306 176.300 -0.091 0.000 1.101 365 D CA -2.238 51.735 54.000 -0.046 0.000 0.906 365 D CB 0.984 41.758 40.800 -0.044 0.000 1.019 365 D HN -0.037 nan 8.370 nan 0.000 0.516 366 P HA -0.250 nan 4.420 nan 0.000 0.217 366 P C 1.062 178.040 177.300 -0.537 0.000 1.162 366 P CA 1.310 64.321 63.100 -0.148 0.000 0.901 366 P CB 0.060 31.778 31.700 0.029 0.000 0.793 367 H N -0.060 118.670 119.070 -0.567 0.000 2.325 367 H HA -0.185 4.387 4.556 0.027 0.000 0.293 367 H C 1.836 176.795 175.328 -0.615 0.000 1.106 367 H CA 1.972 57.585 56.048 -0.724 0.000 1.247 367 H CB -0.502 29.102 29.762 -0.264 0.000 1.359 367 H HN 0.083 nan 8.280 nan 0.000 0.488 368 E N -0.351 119.591 120.200 -0.429 0.000 2.051 368 E HA -0.179 4.187 4.350 0.027 0.000 0.192 368 E C 2.746 179.154 176.600 -0.320 0.000 0.991 368 E CA 1.018 57.200 56.400 -0.363 0.000 0.799 368 E CB -1.259 28.322 29.700 -0.198 0.000 0.748 368 E HN 0.526 nan 8.360 nan 0.000 0.449 369 c N 1.568 119.997 118.600 -0.285 0.000 2.385 369 c HA -0.202 4.384 4.570 0.027 0.000 0.275 369 c C 2.509 176.533 174.090 -0.109 0.000 1.207 369 c CA 1.557 57.781 56.329 -0.175 0.000 1.760 369 c CB -1.192 41.242 42.510 -0.127 0.000 2.051 369 c HN 0.568 nan 8.230 nan 0.000 0.467 370 Y N 0.165 120.434 120.300 -0.051 0.000 2.571 370 Y HA 0.662 5.228 4.550 0.027 0.000 0.275 370 Y C 1.579 177.458 175.900 -0.035 0.000 1.179 370 Y CA -0.264 57.813 58.100 -0.038 0.000 1.242 370 Y CB -1.483 36.961 38.460 -0.027 0.000 1.126 370 Y HN 0.173 nan 8.280 nan 0.000 0.524 371 A N 0.538 123.322 122.820 -0.060 0.000 2.168 371 A HA 0.015 4.351 4.320 0.027 0.000 0.215 371 A C 1.414 178.984 177.584 -0.024 0.000 1.152 371 A CA 0.699 52.686 52.037 -0.083 0.000 0.716 371 A CB -0.322 18.474 19.000 -0.340 0.000 0.794 371 A HN 0.181 nan 8.150 nan 0.000 0.465 372 K N -0.977 119.423 120.400 0.001 0.000 2.758 372 K HA 0.297 4.633 4.320 0.027 0.000 0.208 372 K C 0.837 177.444 176.600 0.013 0.000 1.091 372 K CA 0.353 56.642 56.287 0.003 0.000 1.059 372 K CB -0.036 32.453 32.500 -0.018 0.000 0.801 372 K HN 0.283 nan 8.250 nan 0.000 0.470 373 V N -0.060 119.884 119.914 0.051 0.000 2.809 373 V HA -0.051 4.085 4.120 0.027 0.000 0.256 373 V C 1.293 177.222 176.094 -0.274 0.000 1.080 373 V CA 1.685 63.958 62.300 -0.045 0.000 1.102 373 V CB -0.554 31.339 31.823 0.116 0.000 0.705 373 V HN 0.529 nan 8.190 nan 0.000 0.475 374 F N 0.584 120.356 119.950 -0.295 0.000 2.407 374 F HA 0.027 4.571 4.527 0.027 0.000 0.299 374 F C 2.041 177.748 175.800 -0.155 0.000 1.097 374 F CA 1.252 59.117 58.000 -0.226 0.000 1.422 374 F CB -0.772 38.285 39.000 0.096 0.000 1.067 374 F HN 0.301 nan 8.300 nan 0.000 0.539 375 D N 0.002 120.439 120.400 0.063 0.000 2.117 375 D HA -0.142 4.514 4.640 0.027 0.000 0.198 375 D C 1.944 178.232 176.300 -0.020 0.000 0.982 375 D CA 1.140 55.162 54.000 0.038 0.000 0.828 375 D CB -0.128 40.687 40.800 0.025 0.000 0.967 375 D HN 0.282 nan 8.370 nan 0.000 0.464 376 E N -0.963 119.163 120.200 -0.124 0.000 2.472 376 E HA -0.107 4.260 4.350 0.027 0.000 0.200 376 E C 1.124 177.725 176.600 0.002 0.000 1.046 376 E CA 0.227 56.570 56.400 -0.095 0.000 0.871 376 E CB 0.072 29.698 29.700 -0.125 0.000 0.806 376 E HN 0.319 nan 8.360 nan 0.000 0.533 377 F N 0.879 120.851 119.950 0.038 0.000 2.219 377 F HA -0.014 4.529 4.527 0.028 0.000 0.294 377 F C 2.756 178.528 175.800 -0.047 0.000 1.086 377 F CA 0.955 58.935 58.000 -0.033 0.000 1.330 377 F CB -1.194 37.756 39.000 -0.083 0.000 1.047 377 F HN -0.065 nan 8.300 nan 0.000 0.495 378 K N 0.813 121.315 120.400 0.169 0.000 2.090 378 K HA -0.255 4.082 4.320 0.027 0.000 0.218 378 K C -0.125 176.498 176.600 0.038 0.000 1.055 378 K CA 2.637 58.975 56.287 0.085 0.000 0.941 378 K CB -2.808 29.736 32.500 0.073 0.000 0.722 378 K HN 0.247 nan 8.250 nan 0.000 0.458 379 P HA -0.092 nan 4.420 nan 0.000 0.215 379 P C 1.459 178.757 177.300 -0.004 0.000 1.157 379 P CA 1.002 64.112 63.100 0.016 0.000 0.868 379 P CB -0.059 31.654 31.700 0.022 0.000 0.788 380 L N -1.521 119.705 121.223 0.006 0.000 2.275 380 L HA -0.108 4.248 4.340 0.027 0.000 0.215 380 L C 2.097 178.895 176.870 -0.119 0.000 1.119 380 L CA 0.958 55.775 54.840 -0.038 0.000 0.790 380 L CB -0.568 41.483 42.059 -0.012 0.000 0.919 380 L HN -0.102 nan 8.230 nan 0.000 0.443 381 V N -0.997 118.835 119.914 -0.136 0.000 2.725 381 V HA -0.117 4.019 4.120 0.027 0.000 0.247 381 V C 2.058 178.041 176.094 -0.185 0.000 1.058 381 V CA 1.133 63.277 62.300 -0.259 0.000 1.080 381 V CB -0.055 31.597 31.823 -0.285 0.000 0.713 381 V HN 0.382 nan 8.190 nan 0.000 0.465 382 E N -0.283 119.859 120.200 -0.096 0.000 2.230 382 E HA -0.125 4.241 4.350 0.027 0.000 0.192 382 E C 2.220 178.789 176.600 -0.051 0.000 0.987 382 E CA 0.361 56.724 56.400 -0.062 0.000 0.841 382 E CB 0.015 29.699 29.700 -0.027 0.000 0.783 382 E HN 0.460 nan 8.360 nan 0.000 0.481 383 E N 1.069 121.239 120.200 -0.050 0.000 2.070 383 E HA -0.164 4.202 4.350 0.027 0.000 0.197 383 E C -0.753 175.825 176.600 -0.037 0.000 1.004 383 E CA 1.530 57.910 56.400 -0.034 0.000 0.805 383 E CB -0.774 28.908 29.700 -0.031 0.000 0.744 383 E HN 0.191 nan 8.360 nan 0.000 0.451 384 P HA -0.083 nan 4.420 nan 0.000 0.215 384 P C 1.455 178.724 177.300 -0.051 0.000 1.157 384 P CA 1.371 64.432 63.100 -0.064 0.000 0.859 384 P CB -0.106 31.525 31.700 -0.116 0.000 0.786 385 Q N -0.742 119.016 119.800 -0.069 0.000 2.061 385 Q HA -0.190 4.166 4.340 0.027 0.000 0.204 385 Q C 2.025 178.016 176.000 -0.015 0.000 0.984 385 Q CA 1.492 57.268 55.803 -0.045 0.000 0.846 385 Q CB -0.429 28.278 28.738 -0.052 0.000 0.902 385 Q HN 0.244 nan 8.270 nan 0.000 0.421 386 N N 0.605 119.298 118.700 -0.011 0.000 2.084 386 N HA -0.185 4.571 4.740 0.027 0.000 0.190 386 N C 1.825 177.346 175.510 0.018 0.000 1.030 386 N CA 0.931 53.984 53.050 0.005 0.000 0.849 386 N CB -0.464 38.026 38.487 0.006 0.000 1.012 386 N HN 0.209 nan 8.380 nan 0.000 0.423 387 L N 1.097 122.332 121.223 0.021 0.000 2.013 387 L HA -0.186 4.170 4.340 0.027 0.000 0.212 387 L C 2.349 179.249 176.870 0.049 0.000 1.073 387 L CA 1.090 55.956 54.840 0.042 0.000 0.753 387 L CB -0.254 41.831 42.059 0.043 0.000 0.890 387 L HN -0.023 nan 8.230 nan 0.000 0.432 388 I N -1.026 119.563 120.570 0.031 0.000 2.361 388 I HA -0.244 3.942 4.170 0.027 0.000 0.251 388 I C 2.872 179.003 176.117 0.024 0.000 1.133 388 I CA 1.401 62.718 61.300 0.030 0.000 1.413 388 I CB -1.145 36.863 38.000 0.014 0.000 1.073 388 I HN 0.338 nan 8.210 nan 0.000 0.424 389 K N -0.504 119.908 120.400 0.021 0.000 2.025 389 K HA -0.167 4.169 4.320 0.027 0.000 0.207 389 K C 2.156 178.772 176.600 0.027 0.000 1.049 389 K CA 1.677 57.976 56.287 0.019 0.000 0.933 389 K CB -0.491 32.019 32.500 0.016 0.000 0.714 389 K HN 0.749 nan 8.250 nan 0.000 0.438 390 Q N 0.646 120.469 119.800 0.039 0.000 1.993 390 Q HA -0.159 4.197 4.340 0.027 0.000 0.202 390 Q C 2.086 178.127 176.000 0.070 0.000 0.984 390 Q CA 1.869 57.703 55.803 0.053 0.000 0.837 390 Q CB -0.475 28.301 28.738 0.064 0.000 0.902 390 Q HN 0.614 nan 8.270 nan 0.000 0.423 391 N N 0.406 119.166 118.700 0.100 0.000 2.520 391 N HA -0.108 4.648 4.740 0.027 0.000 0.185 391 N C 1.393 176.876 175.510 -0.044 0.000 1.068 391 N CA 0.952 54.088 53.050 0.144 0.000 0.911 391 N CB -0.614 38.064 38.487 0.318 0.000 0.961 391 N HN 0.177 nan 8.380 nan 0.000 0.446 392 c N 0.634 119.221 118.600 -0.021 0.000 2.492 392 c HA 0.138 4.724 4.570 0.027 0.000 0.279 392 c C 2.489 176.579 174.090 -0.000 0.000 1.335 392 c CA 0.169 56.477 56.329 -0.035 0.000 1.734 392 c CB -0.623 41.878 42.510 -0.016 0.000 2.027 392 c HN 0.524 nan 8.230 nan 0.000 0.496 393 E N 0.547 120.747 120.200 -0.001 0.000 2.031 393 E HA -0.240 4.126 4.350 0.027 0.000 0.193 393 E C 1.965 178.547 176.600 -0.030 0.000 0.994 393 E CA 1.052 57.449 56.400 -0.005 0.000 0.800 393 E CB -0.346 29.359 29.700 0.008 0.000 0.752 393 E HN 0.389 nan 8.360 nan 0.000 0.447 394 L N 0.668 121.880 121.223 -0.018 0.000 2.043 394 L HA -0.214 4.142 4.340 0.027 0.000 0.212 394 L C 2.190 178.971 176.870 -0.149 0.000 1.075 394 L CA 1.551 56.385 54.840 -0.011 0.000 0.752 394 L CB -0.527 41.606 42.059 0.123 0.000 0.891 394 L HN 0.118 nan 8.230 nan 0.000 0.432 395 F N 0.497 120.148 119.950 -0.498 0.000 2.126 395 F HA -0.249 4.294 4.527 0.028 0.000 0.299 395 F C 2.319 177.961 175.800 -0.263 0.000 1.096 395 F CA 2.100 59.729 58.000 -0.618 0.000 1.255 395 F CB -0.287 38.296 39.000 -0.695 0.000 0.997 395 F HN 0.198 nan 8.300 nan 0.000 0.479 396 E N -0.419 119.575 120.200 -0.342 0.000 2.106 396 E HA -0.265 4.101 4.350 0.027 0.000 0.192 396 E C 2.114 178.556 176.600 -0.265 0.000 0.984 396 E CA 1.252 57.453 56.400 -0.330 0.000 0.806 396 E CB -0.300 29.332 29.700 -0.114 0.000 0.750 396 E HN 0.605 nan 8.360 nan 0.000 0.458 397 Q N 0.074 119.767 119.800 -0.178 0.000 2.311 397 Q HA -0.057 4.299 4.340 0.027 0.000 0.203 397 Q C 1.418 177.360 176.000 -0.096 0.000 0.954 397 Q CA 0.864 56.604 55.803 -0.105 0.000 0.885 397 Q CB 0.343 29.052 28.738 -0.048 0.000 0.963 397 Q HN 0.293 nan 8.270 nan 0.000 0.471 398 L N -1.405 119.735 121.223 -0.139 0.000 2.948 398 L HA 0.436 4.792 4.340 0.027 0.000 0.259 398 L C 0.700 177.518 176.870 -0.087 0.000 1.136 398 L CA 0.002 54.809 54.840 -0.056 0.000 0.959 398 L CB 0.962 43.059 42.059 0.064 0.000 1.370 398 L HN 0.272 nan 8.230 nan 0.000 0.552 399 G N 1.373 109.986 108.800 -0.310 0.000 2.733 399 G HA2 -0.270 3.706 3.960 0.027 0.000 0.686 399 G HA3 -0.270 3.706 3.960 0.027 0.000 0.686 399 G C 0.274 175.163 174.900 -0.018 0.000 1.373 399 G CA 0.202 45.130 45.100 -0.287 0.000 0.838 399 G HN 0.275 nan 8.290 nan 0.000 0.588 400 E N -0.118 120.183 120.200 0.168 0.000 2.048 400 E HA -0.254 4.112 4.350 0.027 0.000 0.202 400 E C 2.061 178.866 176.600 0.342 0.000 1.021 400 E CA 2.433 59.094 56.400 0.434 0.000 0.825 400 E CB -0.256 29.672 29.700 0.380 0.000 0.756 400 E HN 0.753 nan 8.360 nan 0.000 0.454 401 Y N 0.646 121.039 120.300 0.155 0.000 2.040 401 Y HA -0.351 4.215 4.550 0.026 0.000 0.275 401 Y C 2.491 178.458 175.900 0.112 0.000 1.171 401 Y CA 3.488 61.655 58.100 0.112 0.000 1.123 401 Y CB -0.823 37.681 38.460 0.074 0.000 0.963 401 Y HN 0.124 nan 8.280 nan 0.000 0.493 402 K N -0.275 120.180 120.400 0.092 0.000 2.148 402 K HA -0.156 4.180 4.320 0.027 0.000 0.204 402 K C 1.979 178.609 176.600 0.051 0.000 1.050 402 K CA 1.396 57.691 56.287 0.013 0.000 0.942 402 K CB -1.697 30.877 32.500 0.123 0.000 0.724 402 K HN 0.536 nan 8.250 nan 0.000 0.446 403 F N 2.166 122.109 119.950 -0.012 0.000 2.075 403 F HA -0.168 4.374 4.527 0.026 0.000 0.297 403 F C 2.457 178.250 175.800 -0.012 0.000 1.113 403 F CA 2.044 60.063 58.000 0.032 0.000 1.218 403 F CB -0.425 38.665 39.000 0.150 0.000 0.984 403 F HN 0.387 nan 8.300 nan 0.000 0.472 404 Q N -0.012 119.689 119.800 -0.165 0.000 2.112 404 Q HA -0.247 4.109 4.340 0.027 0.000 0.206 404 Q C 1.977 177.806 176.000 -0.284 0.000 0.987 404 Q CA 1.666 57.292 55.803 -0.294 0.000 0.858 404 Q CB -0.514 28.125 28.738 -0.166 0.000 0.905 404 Q HN 0.437 nan 8.270 nan 0.000 0.420 405 N N 0.502 119.037 118.700 -0.275 0.000 2.149 405 N HA -0.141 4.615 4.740 0.027 0.000 0.188 405 N C 1.661 177.084 175.510 -0.145 0.000 1.019 405 N CA 1.349 54.266 53.050 -0.222 0.000 0.857 405 N CB -0.253 38.087 38.487 -0.245 0.000 0.997 405 N HN 0.278 nan 8.380 nan 0.000 0.426 406 A N 1.070 123.806 122.820 -0.139 0.000 1.902 406 A HA -0.047 4.289 4.320 0.027 0.000 0.217 406 A C 2.419 179.930 177.584 -0.122 0.000 1.181 406 A CA 0.862 52.846 52.037 -0.088 0.000 0.623 406 A CB -0.620 18.363 19.000 -0.028 0.000 0.818 406 A HN 0.196 nan 8.150 nan 0.000 0.443 407 L N -0.798 120.273 121.223 -0.253 0.000 2.027 407 L HA -0.137 4.219 4.340 0.027 0.000 0.206 407 L C 2.576 179.386 176.870 -0.101 0.000 1.074 407 L CA 0.857 55.564 54.840 -0.221 0.000 0.745 407 L CB -0.559 41.241 42.059 -0.432 0.000 0.898 407 L HN 0.385 nan 8.230 nan 0.000 0.433 408 L N -0.435 120.705 121.223 -0.138 0.000 1.976 408 L HA -0.342 4.015 4.340 0.027 0.000 0.223 408 L C 2.584 179.443 176.870 -0.019 0.000 1.081 408 L CA 1.843 56.634 54.840 -0.082 0.000 0.784 408 L CB -0.469 41.532 42.059 -0.096 0.000 0.896 408 L HN 0.097 nan 8.230 nan 0.000 0.438 409 V N -0.572 119.328 119.914 -0.023 0.000 2.255 409 V HA -0.334 3.802 4.120 0.027 0.000 0.247 409 V C 2.581 178.685 176.094 0.017 0.000 1.051 409 V CA 2.203 64.501 62.300 -0.002 0.000 1.018 409 V CB -0.680 31.141 31.823 -0.004 0.000 0.641 409 V HN 0.438 nan 8.190 nan 0.000 0.445 410 R N -0.731 119.792 120.500 0.039 0.000 2.083 410 R HA -0.189 4.167 4.340 0.027 0.000 0.237 410 R C 2.149 178.472 176.300 0.038 0.000 1.137 410 R CA 2.008 58.140 56.100 0.054 0.000 0.951 410 R CB -0.617 29.750 30.300 0.112 0.000 0.851 410 R HN 0.557 nan 8.270 nan 0.000 0.434 411 Y N -0.558 119.701 120.300 -0.068 0.000 2.516 411 Y HA 0.011 4.577 4.550 0.027 0.000 0.291 411 Y C 2.121 177.979 175.900 -0.070 0.000 1.131 411 Y CA 1.379 59.441 58.100 -0.062 0.000 1.281 411 Y CB 0.045 38.452 38.460 -0.087 0.000 1.013 411 Y HN 0.101 nan 8.280 nan 0.000 0.554 412 T N -0.618 113.958 114.554 0.037 0.000 2.951 412 T HA -0.101 4.266 4.350 0.027 0.000 0.268 412 T C 1.750 176.389 174.700 -0.103 0.000 1.073 412 T CA 1.089 63.167 62.100 -0.037 0.000 1.134 412 T CB -0.010 68.838 68.868 -0.032 0.000 0.884 412 T HN 0.289 nan 8.240 nan 0.000 0.479 413 K N 0.934 121.286 120.400 -0.081 0.000 2.243 413 K HA 0.071 4.407 4.320 0.027 0.000 0.201 413 K C 2.233 178.765 176.600 -0.115 0.000 1.051 413 K CA 0.709 56.941 56.287 -0.091 0.000 0.970 413 K CB 0.066 32.538 32.500 -0.047 0.000 0.755 413 K HN 0.256 nan 8.250 nan 0.000 0.465 414 K N 0.742 121.056 120.400 -0.143 0.000 2.057 414 K HA -0.063 4.273 4.320 0.027 0.000 0.206 414 K C 0.994 177.516 176.600 -0.130 0.000 1.050 414 K CA 1.188 57.376 56.287 -0.166 0.000 0.935 414 K CB 0.236 32.561 32.500 -0.292 0.000 0.715 414 K HN 0.041 nan 8.250 nan 0.000 0.439 415 V N -2.307 117.536 119.914 -0.118 0.000 2.462 415 V HA 0.266 4.403 4.120 0.027 0.000 0.257 415 V C -2.724 173.275 176.094 -0.158 0.000 0.944 415 V CA -1.565 60.672 62.300 -0.105 0.000 0.903 415 V CB 1.230 33.030 31.823 -0.039 0.000 1.128 415 V HN -0.098 nan 8.190 nan 0.000 0.486 416 P HA -0.085 nan 4.420 nan 0.000 0.220 416 P C 1.473 178.574 177.300 -0.332 0.000 1.148 416 P CA 1.342 64.123 63.100 -0.532 0.000 0.803 416 P CB 0.278 31.132 31.700 -1.411 0.000 0.782 417 Q N -0.700 118.996 119.800 -0.173 0.000 2.135 417 Q HA -0.068 4.288 4.340 0.027 0.000 0.204 417 Q C 0.700 176.709 176.000 0.015 0.000 0.981 417 Q CA 0.680 56.478 55.803 -0.008 0.000 0.856 417 Q CB -1.472 27.299 28.738 0.054 0.000 0.902 417 Q HN 0.113 nan 8.270 nan 0.000 0.425 418 V N 1.946 121.861 119.914 0.002 0.000 2.788 418 V HA -0.045 4.091 4.120 0.027 0.000 0.307 418 V C 0.682 176.784 176.094 0.013 0.000 1.069 418 V CA 0.059 62.380 62.300 0.036 0.000 1.173 418 V CB 0.780 32.615 31.823 0.021 0.000 0.925 418 V HN 0.407 nan 8.190 nan 0.000 0.492 419 S N 3.581 119.296 115.700 0.025 0.000 2.563 419 S HA -0.006 4.480 4.470 0.027 0.000 0.284 419 S C 1.260 175.852 174.600 -0.012 0.000 1.331 419 S CA 0.411 58.613 58.200 0.004 0.000 1.047 419 S CB 0.982 64.182 63.200 0.000 0.000 0.859 419 S HN 0.813 nan 8.310 nan 0.000 0.514 420 T N 4.482 119.023 114.554 -0.021 0.000 2.746 420 T HA 0.005 4.372 4.350 0.027 0.000 0.267 420 T C -0.937 173.740 174.700 -0.038 0.000 1.039 420 T CA 1.763 63.844 62.100 -0.032 0.000 1.142 420 T CB -1.386 67.459 68.868 -0.039 0.000 0.866 420 T HN 0.630 nan 8.240 nan 0.000 0.444 421 P HA -0.053 nan 4.420 nan 0.000 0.216 421 P C 1.554 178.830 177.300 -0.040 0.000 1.150 421 P CA 1.223 64.298 63.100 -0.043 0.000 0.837 421 P CB -0.213 31.461 31.700 -0.043 0.000 0.786 422 T N -0.542 113.992 114.554 -0.034 0.000 2.777 422 T HA -0.055 4.311 4.350 0.027 0.000 0.266 422 T C 1.746 176.417 174.700 -0.048 0.000 1.040 422 T CA 0.968 63.047 62.100 -0.035 0.000 1.141 422 T CB -0.877 67.982 68.868 -0.015 0.000 0.868 422 T HN 0.046 nan 8.240 nan 0.000 0.444 423 L N 0.744 121.942 121.223 -0.041 0.000 2.083 423 L HA -0.084 4.272 4.340 0.027 0.000 0.209 423 L C 2.584 179.414 176.870 -0.067 0.000 1.083 423 L CA 0.771 55.582 54.840 -0.049 0.000 0.752 423 L CB -0.522 41.517 42.059 -0.034 0.000 0.899 423 L HN 0.156 nan 8.230 nan 0.000 0.433 424 V N -0.277 119.602 119.914 -0.057 0.000 2.270 424 V HA -0.279 3.858 4.120 0.027 0.000 0.245 424 V C 2.458 178.513 176.094 -0.065 0.000 1.043 424 V CA 1.965 64.231 62.300 -0.058 0.000 1.014 424 V CB -0.393 31.404 31.823 -0.042 0.000 0.645 424 V HN 0.438 nan 8.190 nan 0.000 0.447 425 E N 0.511 120.676 120.200 -0.058 0.000 2.033 425 E HA -0.216 4.150 4.350 0.027 0.000 0.199 425 E C 2.055 178.604 176.600 -0.085 0.000 1.011 425 E CA 2.282 58.648 56.400 -0.057 0.000 0.815 425 E CB -0.576 29.093 29.700 -0.051 0.000 0.755 425 E HN 0.278 nan 8.360 nan 0.000 0.451 426 V N 0.240 120.087 119.914 -0.113 0.000 2.255 426 V HA -0.288 3.848 4.120 0.027 0.000 0.247 426 V C 2.499 178.466 176.094 -0.210 0.000 1.051 426 V CA 2.093 64.291 62.300 -0.170 0.000 1.018 426 V CB -0.861 30.846 31.823 -0.192 0.000 0.641 426 V HN 0.288 nan 8.190 nan 0.000 0.445 427 S N -0.686 114.889 115.700 -0.209 0.000 2.374 427 S HA -0.248 4.238 4.470 0.027 0.000 0.227 427 S C 2.071 176.555 174.600 -0.194 0.000 1.037 427 S CA 1.782 59.833 58.200 -0.249 0.000 1.024 427 S CB -0.344 62.739 63.200 -0.195 0.000 0.861 427 S HN 0.525 nan 8.310 nan 0.000 0.456 428 R N 1.280 121.707 120.500 -0.122 0.000 2.080 428 R HA -0.030 4.326 4.340 0.027 0.000 0.236 428 R C 2.016 178.294 176.300 -0.036 0.000 1.137 428 R CA 1.489 57.550 56.100 -0.066 0.000 0.943 428 R CB -0.534 29.752 30.300 -0.023 0.000 0.846 428 R HN 0.370 nan 8.270 nan 0.000 0.431 429 N N 0.969 119.641 118.700 -0.046 0.000 2.205 429 N HA -0.136 4.620 4.740 0.027 0.000 0.186 429 N C 1.912 177.419 175.510 -0.004 0.000 1.015 429 N CA 1.054 54.103 53.050 -0.001 0.000 0.862 429 N CB -0.187 38.261 38.487 -0.064 0.000 0.986 429 N HN 0.227 nan 8.380 nan 0.000 0.429 430 L N 0.244 121.385 121.223 -0.136 0.000 2.056 430 L HA -0.058 4.298 4.340 0.027 0.000 0.207 430 L C 2.459 179.302 176.870 -0.044 0.000 1.078 430 L CA 1.264 56.003 54.840 -0.169 0.000 0.749 430 L CB -0.869 40.968 42.059 -0.371 0.000 0.901 430 L HN 0.195 nan 8.230 nan 0.000 0.433 431 G N -0.095 108.648 108.800 -0.095 0.000 2.450 431 G HA2 -0.262 3.714 3.960 0.027 0.000 0.220 431 G HA3 -0.262 3.714 3.960 0.027 0.000 0.220 431 G C 1.600 176.632 174.900 0.219 0.000 1.130 431 G CA 0.493 45.584 45.100 -0.014 0.000 0.760 431 G HN 0.306 nan 8.290 nan 0.000 0.557 432 K N -0.040 120.449 120.400 0.148 0.000 2.442 432 K HA 0.058 4.394 4.320 0.027 0.000 0.198 432 K C 2.357 178.936 176.600 -0.037 0.000 1.044 432 K CA 0.169 56.506 56.287 0.084 0.000 0.948 432 K CB -0.024 32.534 32.500 0.096 0.000 0.762 432 K HN 0.218 nan 8.250 nan 0.000 0.472 433 V N 0.734 120.704 119.914 0.094 0.000 2.287 433 V HA -0.249 3.887 4.120 0.027 0.000 0.248 433 V C 2.323 178.278 176.094 -0.231 0.000 1.053 433 V CA 2.286 64.584 62.300 -0.003 0.000 1.027 433 V CB -0.890 31.038 31.823 0.174 0.000 0.646 433 V HN 0.539 nan 8.190 nan 0.000 0.447 434 G N -0.038 108.584 108.800 -0.297 0.000 2.553 434 G HA2 -0.379 3.597 3.960 0.027 0.000 0.218 434 G HA3 -0.379 3.597 3.960 0.027 0.000 0.218 434 G C 1.891 175.889 174.900 -1.503 0.000 1.195 434 G CA 1.742 46.235 45.100 -1.011 0.000 0.779 434 G HN 0.668 nan 8.290 nan 0.000 0.577 435 S N -0.433 114.475 115.700 -1.319 0.000 2.428 435 S HA -0.033 4.453 4.470 0.027 0.000 0.230 435 S C 2.098 176.447 174.600 -0.418 0.000 1.014 435 S CA 1.851 59.608 58.200 -0.739 0.000 0.957 435 S CB -0.054 63.038 63.200 -0.179 0.000 0.784 435 S HN 0.281 nan 8.310 nan 0.000 0.499 436 K N -0.195 119.964 120.400 -0.403 0.000 2.305 436 K HA 0.211 4.547 4.320 0.027 0.000 0.199 436 K C 1.594 177.980 176.600 -0.356 0.000 1.047 436 K CA 0.990 57.066 56.287 -0.352 0.000 0.976 436 K CB -0.806 31.433 32.500 -0.436 0.000 0.765 436 K HN 0.792 nan 8.250 nan 0.000 0.474 437 c N -2.204 116.189 118.600 -0.345 0.000 3.054 437 c HA 0.296 4.882 4.570 0.027 0.000 0.527 437 c C 2.494 176.450 174.090 -0.224 0.000 1.347 437 c CA -0.218 55.969 56.329 -0.236 0.000 2.453 437 c CB -0.572 41.885 42.510 -0.089 0.000 3.406 437 c HN 0.665 nan 8.230 nan 0.000 0.562 438 c N 2.785 121.230 118.600 -0.258 0.000 2.403 438 c HA -0.150 4.436 4.570 0.027 0.000 0.282 438 c C 2.614 176.647 174.090 -0.095 0.000 1.297 438 c CA 1.726 57.964 56.329 -0.152 0.000 1.785 438 c CB -1.567 40.848 42.510 -0.158 0.000 1.963 438 c HN 0.751 nan 8.230 nan 0.000 0.507 439 K N -0.139 120.155 120.400 -0.176 0.000 2.504 439 K HA -0.048 4.289 4.320 0.027 0.000 0.195 439 K C 0.439 176.988 176.600 -0.086 0.000 1.036 439 K CA 0.854 57.066 56.287 -0.125 0.000 0.984 439 K CB -0.229 32.174 32.500 -0.162 0.000 0.788 439 K HN 0.533 nan 8.250 nan 0.000 0.488 440 H N 1.600 120.646 119.070 -0.039 0.000 2.508 440 H HA 0.311 4.883 4.556 0.026 0.000 0.358 440 H C -2.204 173.111 175.328 -0.023 0.000 1.212 440 H CA -2.510 53.519 56.048 -0.033 0.000 1.356 440 H CB 0.729 30.466 29.762 -0.043 0.000 1.525 440 H HN -0.001 nan 8.280 nan 0.000 0.578 441 P HA 0.144 nan 4.420 nan 0.000 0.277 441 P C 0.953 178.281 177.300 0.046 0.000 1.271 441 P CA 0.136 63.270 63.100 0.056 0.000 0.795 441 P CB 0.336 32.054 31.700 0.030 0.000 1.101 442 E N 0.555 120.773 120.200 0.030 0.000 2.049 442 E HA -0.269 4.097 4.350 0.027 0.000 0.198 442 E C 2.075 178.688 176.600 0.022 0.000 1.007 442 E CA 2.333 58.749 56.400 0.026 0.000 0.809 442 E CB -1.837 27.877 29.700 0.023 0.000 0.749 442 E HN 0.520 nan 8.360 nan 0.000 0.450 443 A N 0.548 123.376 122.820 0.013 0.000 2.042 443 A HA -0.220 4.116 4.320 0.027 0.000 0.222 443 A C 2.204 179.776 177.584 -0.019 0.000 1.167 443 A CA 2.070 54.110 52.037 0.004 0.000 0.649 443 A CB -0.231 18.761 19.000 -0.013 0.000 0.809 443 A HN 0.469 nan 8.150 nan 0.000 0.457 444 K N -1.701 118.672 120.400 -0.045 0.000 2.358 444 K HA 0.193 4.529 4.320 0.027 0.000 0.200 444 K C 1.803 178.375 176.600 -0.046 0.000 1.030 444 K CA -0.222 55.999 56.287 -0.110 0.000 1.097 444 K CB 0.385 32.709 32.500 -0.293 0.000 0.862 444 K HN 0.349 nan 8.250 nan 0.000 0.534 445 R N 1.063 121.575 120.500 0.020 0.000 2.064 445 R HA 0.033 4.389 4.340 0.027 0.000 0.228 445 R C 2.306 178.623 176.300 0.028 0.000 1.144 445 R CA 1.411 57.540 56.100 0.048 0.000 0.932 445 R CB -0.199 30.124 30.300 0.038 0.000 0.833 445 R HN 0.122 nan 8.270 nan 0.000 0.429 446 M N 1.216 120.824 119.600 0.014 0.000 2.089 446 M HA -0.131 4.365 4.480 0.027 0.000 0.257 446 M C -0.903 175.400 176.300 0.005 0.000 1.071 446 M CA 1.966 57.267 55.300 0.002 0.000 1.096 446 M CB -0.843 31.744 32.600 -0.021 0.000 1.330 446 M HN 0.000 nan 8.290 nan 0.000 0.403 447 P HA -0.079 nan 4.420 nan 0.000 0.225 447 P C 1.622 178.926 177.300 0.006 0.000 1.156 447 P CA 1.189 64.285 63.100 -0.008 0.000 0.787 447 P CB -0.398 31.283 31.700 -0.031 0.000 0.802 448 c N -0.249 118.362 118.600 0.018 0.000 2.522 448 c HA 0.302 4.888 4.570 0.027 0.000 0.280 448 c C 2.920 177.049 174.090 0.066 0.000 1.303 448 c CA 1.138 57.492 56.329 0.042 0.000 1.709 448 c CB -1.409 41.157 42.510 0.093 0.000 2.071 448 c HN 0.212 nan 8.230 nan 0.000 0.492 449 A N 0.352 123.207 122.820 0.059 0.000 1.821 449 A HA -0.158 4.178 4.320 0.027 0.000 0.215 449 A C 2.155 179.804 177.584 0.109 0.000 1.214 449 A CA 1.748 53.835 52.037 0.083 0.000 0.608 449 A CB -1.306 17.723 19.000 0.048 0.000 0.862 449 A HN 0.715 nan 8.150 nan 0.000 0.448 450 E N -0.523 119.711 120.200 0.057 0.000 2.160 450 E HA -0.237 4.129 4.350 0.027 0.000 0.195 450 E C 1.223 177.850 176.600 0.046 0.000 0.991 450 E CA 1.399 57.822 56.400 0.038 0.000 0.810 450 E CB -0.098 29.605 29.700 0.005 0.000 0.742 450 E HN 0.532 nan 8.360 nan 0.000 0.466 451 D N -0.711 119.728 120.400 0.066 0.000 2.183 451 D HA -0.146 4.510 4.640 0.027 0.000 0.203 451 D C 1.527 177.887 176.300 0.101 0.000 0.969 451 D CA 0.663 54.712 54.000 0.082 0.000 0.842 451 D CB -0.195 40.652 40.800 0.078 0.000 0.957 451 D HN 0.293 nan 8.370 nan 0.000 0.484 452 Y N 1.623 121.920 120.300 -0.005 0.000 2.163 452 Y HA -0.091 4.474 4.550 0.025 0.000 0.288 452 Y C 2.178 178.055 175.900 -0.038 0.000 1.136 452 Y CA 1.119 59.208 58.100 -0.019 0.000 1.147 452 Y CB -0.522 37.924 38.460 -0.022 0.000 0.987 452 Y HN -0.138 nan 8.280 nan 0.000 0.509 453 L N -0.692 120.477 121.223 -0.091 0.000 2.127 453 L HA -0.265 4.091 4.340 0.027 0.000 0.211 453 L C 2.445 179.191 176.870 -0.206 0.000 1.089 453 L CA 1.523 56.246 54.840 -0.195 0.000 0.757 453 L CB -0.654 41.368 42.059 -0.061 0.000 0.899 453 L HN 0.165 nan 8.230 nan 0.000 0.434 454 S N -0.785 114.841 115.700 -0.124 0.000 2.383 454 S HA -0.118 4.368 4.470 0.027 0.000 0.227 454 S C 2.041 176.546 174.600 -0.158 0.000 1.026 454 S CA 0.970 59.108 58.200 -0.105 0.000 0.981 454 S CB -0.090 63.086 63.200 -0.040 0.000 0.818 454 S HN 0.158 nan 8.310 nan 0.000 0.472 455 V N 1.619 121.419 119.914 -0.190 0.000 2.261 455 V HA -0.158 3.978 4.120 0.027 0.000 0.246 455 V C 2.348 178.282 176.094 -0.268 0.000 1.047 455 V CA 1.571 63.747 62.300 -0.207 0.000 1.015 455 V CB -0.801 30.908 31.823 -0.190 0.000 0.642 455 V HN 0.333 nan 8.190 nan 0.000 0.446 456 V N -0.087 119.584 119.914 -0.406 0.000 2.287 456 V HA -0.292 3.844 4.120 0.027 0.000 0.248 456 V C 2.312 178.221 176.094 -0.307 0.000 1.053 456 V CA 2.114 64.183 62.300 -0.385 0.000 1.027 456 V CB -0.640 30.883 31.823 -0.500 0.000 0.646 456 V HN 0.461 nan 8.190 nan 0.000 0.447 457 L N 0.204 121.240 121.223 -0.311 0.000 2.191 457 L HA -0.177 4.179 4.340 0.027 0.000 0.212 457 L C 2.341 179.082 176.870 -0.215 0.000 1.103 457 L CA 1.830 56.469 54.840 -0.334 0.000 0.769 457 L CB -0.726 41.136 42.059 -0.330 0.000 0.908 457 L HN 0.457 nan 8.230 nan 0.000 0.438 458 N N -0.153 118.448 118.700 -0.164 0.000 2.270 458 N HA -0.215 4.541 4.740 0.027 0.000 0.181 458 N C 1.918 177.361 175.510 -0.112 0.000 1.016 458 N CA 0.876 53.860 53.050 -0.111 0.000 0.870 458 N CB 0.062 38.477 38.487 -0.120 0.000 0.979 458 N HN 0.246 nan 8.380 nan 0.000 0.431 459 Q N -0.305 119.412 119.800 -0.138 0.000 2.084 459 Q HA -0.156 4.200 4.340 0.027 0.000 0.202 459 Q C 1.950 177.893 176.000 -0.095 0.000 0.978 459 Q CA 1.212 56.946 55.803 -0.115 0.000 0.844 459 Q CB -0.153 28.511 28.738 -0.123 0.000 0.898 459 Q HN 0.444 nan 8.270 nan 0.000 0.426 460 L N 0.349 121.497 121.223 -0.125 0.000 2.012 460 L HA -0.220 4.136 4.340 0.027 0.000 0.210 460 L C 2.308 179.174 176.870 -0.007 0.000 1.073 460 L CA 1.891 56.672 54.840 -0.098 0.000 0.748 460 L CB -0.905 41.029 42.059 -0.209 0.000 0.891 460 L HN 0.329 nan 8.230 nan 0.000 0.431 461 c N -1.201 117.395 118.600 -0.006 0.000 2.413 461 c HA -0.157 4.429 4.570 0.027 0.000 0.277 461 c C 2.900 177.024 174.090 0.057 0.000 1.228 461 c CA 1.140 57.513 56.329 0.074 0.000 1.731 461 c CB -1.204 41.352 42.510 0.077 0.000 2.042 461 c HN 0.658 nan 8.230 nan 0.000 0.468 462 V N 0.091 119.999 119.914 -0.011 0.000 2.407 462 V HA -0.167 3.969 4.120 0.027 0.000 0.248 462 V C 2.082 178.161 176.094 -0.025 0.000 1.055 462 V CA 2.000 64.274 62.300 -0.043 0.000 1.049 462 V CB -0.993 30.765 31.823 -0.108 0.000 0.662 462 V HN 0.602 nan 8.190 nan 0.000 0.455 463 L N -0.038 121.178 121.223 -0.012 0.000 2.027 463 L HA -0.130 4.226 4.340 0.027 0.000 0.206 463 L C 2.827 179.707 176.870 0.017 0.000 1.074 463 L CA 2.369 57.204 54.840 -0.007 0.000 0.745 463 L CB -0.988 41.066 42.059 -0.009 0.000 0.898 463 L HN 0.463 nan 8.230 nan 0.000 0.433 464 H N 0.212 119.267 119.070 -0.025 0.000 2.421 464 H HA -0.226 4.346 4.556 0.026 0.000 0.298 464 H C 2.170 177.492 175.328 -0.010 0.000 1.087 464 H CA 1.796 57.840 56.048 -0.008 0.000 1.330 464 H CB 0.119 29.892 29.762 0.019 0.000 1.388 464 H HN 0.332 nan 8.280 nan 0.000 0.526 465 E N 0.086 120.260 120.200 -0.043 0.000 2.265 465 E HA -0.210 4.156 4.350 0.027 0.000 0.196 465 E C 2.335 178.860 176.600 -0.126 0.000 0.996 465 E CA 1.331 57.681 56.400 -0.084 0.000 0.832 465 E CB -0.046 29.638 29.700 -0.027 0.000 0.756 465 E HN 0.623 nan 8.360 nan 0.000 0.491 466 K N 0.461 120.792 120.400 -0.115 0.000 1.973 466 K HA -0.078 4.258 4.320 0.027 0.000 0.210 466 K C 1.643 178.167 176.600 -0.127 0.000 1.045 466 K CA 1.717 57.944 56.287 -0.100 0.000 0.937 466 K CB -1.261 31.195 32.500 -0.074 0.000 0.721 466 K HN 0.323 nan 8.250 nan 0.000 0.438 467 T N -0.037 114.421 114.554 -0.159 0.000 3.250 467 T HA 0.422 4.788 4.350 0.027 0.000 0.391 467 T C -2.910 171.628 174.700 -0.270 0.000 1.502 467 T CA -1.950 60.056 62.100 -0.157 0.000 1.320 467 T CB 1.019 69.829 68.868 -0.097 0.000 1.102 467 T HN 0.230 nan 8.240 nan 0.000 0.610 468 P HA 0.223 nan 4.420 nan 0.000 0.269 468 P C 0.645 177.840 177.300 -0.175 0.000 1.209 468 P CA -0.303 62.460 63.100 -0.562 0.000 0.776 468 P CB 1.386 32.895 31.700 -0.318 0.000 0.876 469 V N -1.799 118.149 119.914 0.056 0.000 3.537 469 V HA 0.352 4.489 4.120 0.027 0.000 0.315 469 V C -0.028 176.177 176.094 0.186 0.000 1.541 469 V CA -0.041 62.333 62.300 0.124 0.000 1.160 469 V CB -0.090 31.791 31.823 0.098 0.000 0.998 469 V HN 0.617 nan 8.190 nan 0.000 0.473 470 S N 0.494 116.363 115.700 0.283 0.000 2.706 470 S HA 0.428 4.914 4.470 0.027 0.000 0.270 470 S C -0.078 174.580 174.600 0.096 0.000 1.163 470 S CA 0.007 58.282 58.200 0.124 0.000 1.042 470 S CB 1.585 64.797 63.200 0.020 0.000 1.079 470 S HN 0.355 nan 8.310 nan 0.000 0.474 471 D N 3.117 123.547 120.400 0.051 0.000 2.310 471 D HA 0.016 4.672 4.640 0.027 0.000 0.212 471 D C 1.873 178.154 176.300 -0.032 0.000 0.965 471 D CA 0.719 54.733 54.000 0.024 0.000 0.879 471 D CB 0.161 40.968 40.800 0.011 0.000 0.921 471 D HN 0.514 nan 8.370 nan 0.000 0.510 472 R N 0.276 120.737 120.500 -0.065 0.000 2.093 472 R HA 0.014 4.371 4.340 0.027 0.000 0.224 472 R C 2.021 178.193 176.300 -0.213 0.000 1.101 472 R CA 0.588 56.608 56.100 -0.134 0.000 0.979 472 R CB -0.333 29.887 30.300 -0.132 0.000 0.877 472 R HN 0.136 nan 8.270 nan 0.000 0.441 473 V N 0.790 120.588 119.914 -0.194 0.000 2.358 473 V HA -0.188 3.948 4.120 0.027 0.000 0.246 473 V C 2.083 178.105 176.094 -0.120 0.000 1.047 473 V CA 2.048 64.214 62.300 -0.223 0.000 1.035 473 V CB -0.490 31.005 31.823 -0.547 0.000 0.658 473 V HN 0.355 nan 8.190 nan 0.000 0.452 474 T N -0.482 114.057 114.554 -0.025 0.000 2.867 474 T HA -0.197 4.169 4.350 0.027 0.000 0.268 474 T C 1.906 176.604 174.700 -0.002 0.000 1.057 474 T CA 1.617 63.756 62.100 0.066 0.000 1.136 474 T CB -0.102 68.829 68.868 0.104 0.000 0.874 474 T HN 0.459 nan 8.240 nan 0.000 0.466 475 K N 0.386 120.750 120.400 -0.061 0.000 1.973 475 K HA -0.073 4.263 4.320 0.027 0.000 0.210 475 K C 2.464 179.002 176.600 -0.105 0.000 1.045 475 K CA 1.329 57.570 56.287 -0.076 0.000 0.937 475 K CB -0.510 31.931 32.500 -0.100 0.000 0.721 475 K HN 0.254 nan 8.250 nan 0.000 0.438 476 c N 0.786 119.243 118.600 -0.238 0.000 2.403 476 c HA -0.145 4.441 4.570 0.027 0.000 0.279 476 c C 2.908 176.950 174.090 -0.080 0.000 1.269 476 c CA 0.572 56.705 56.329 -0.325 0.000 1.774 476 c CB -1.031 40.894 42.510 -0.976 0.000 1.993 476 c HN 0.659 nan 8.230 nan 0.000 0.496 477 c N 0.120 118.731 118.600 0.019 0.000 2.475 477 c HA -0.032 4.554 4.570 0.027 0.000 0.279 477 c C 2.781 176.964 174.090 0.156 0.000 1.322 477 c CA 1.787 58.207 56.329 0.152 0.000 1.734 477 c CB -1.324 41.286 42.510 0.168 0.000 2.005 477 c HN 0.818 nan 8.230 nan 0.000 0.495 478 T N -2.169 112.442 114.554 0.096 0.000 3.022 478 T HA 0.026 4.392 4.350 0.027 0.000 0.250 478 T C 1.441 176.216 174.700 0.125 0.000 1.060 478 T CA 0.602 62.749 62.100 0.079 0.000 1.013 478 T CB -0.265 68.597 68.868 -0.010 0.000 0.982 478 T HN 0.600 nan 8.240 nan 0.000 0.508 479 E N 1.573 121.835 120.200 0.105 0.000 2.152 479 E HA -0.021 4.345 4.350 0.027 0.000 0.192 479 E C 0.310 177.002 176.600 0.153 0.000 0.983 479 E CA 0.785 57.241 56.400 0.094 0.000 0.818 479 E CB 0.196 29.912 29.700 0.027 0.000 0.758 479 E HN 0.538 nan 8.360 nan 0.000 0.467 480 S N -0.975 114.829 115.700 0.172 0.000 2.586 480 S HA 0.045 4.531 4.470 0.027 0.000 0.296 480 S C 0.011 174.582 174.600 -0.049 0.000 1.120 480 S CA -0.745 57.503 58.200 0.080 0.000 0.927 480 S CB 0.868 64.080 63.200 0.020 0.000 1.114 480 S HN 0.162 nan 8.310 nan 0.000 0.453 481 L N 5.269 126.245 121.223 -0.412 0.000 2.083 481 L HA 0.170 4.526 4.340 0.027 0.000 0.209 481 L C 1.917 178.646 176.870 -0.235 0.000 1.083 481 L CA 2.074 56.616 54.840 -0.497 0.000 0.752 481 L CB -0.407 41.005 42.059 -1.079 0.000 0.899 481 L HN 0.706 nan 8.230 nan 0.000 0.433 482 V N -0.286 119.515 119.914 -0.189 0.000 2.591 482 V HA -0.154 3.982 4.120 0.027 0.000 0.249 482 V C 1.786 177.852 176.094 -0.047 0.000 1.053 482 V CA 1.889 64.134 62.300 -0.092 0.000 1.068 482 V CB -0.799 30.978 31.823 -0.076 0.000 0.689 482 V HN 0.540 nan 8.190 nan 0.000 0.462 483 N N -0.549 118.130 118.700 -0.036 0.000 2.398 483 N HA 0.047 4.803 4.740 0.027 0.000 0.188 483 N C 1.779 177.303 175.510 0.024 0.000 1.122 483 N CA -0.165 52.880 53.050 -0.010 0.000 0.866 483 N CB 0.057 38.537 38.487 -0.013 0.000 0.970 483 N HN 0.381 nan 8.380 nan 0.000 0.462 484 R N 1.075 121.605 120.500 0.050 0.000 2.136 484 R HA -0.174 4.182 4.340 0.027 0.000 0.242 484 R C 2.194 178.642 176.300 0.246 0.000 1.131 484 R CA 1.384 57.578 56.100 0.158 0.000 0.937 484 R CB -0.216 30.183 30.300 0.165 0.000 0.863 484 R HN 0.183 nan 8.270 nan 0.000 0.435 485 R N 0.463 121.050 120.500 0.145 0.000 2.082 485 R HA -0.102 4.255 4.340 0.027 0.000 0.234 485 R C -0.748 175.636 176.300 0.140 0.000 1.136 485 R CA 1.861 58.045 56.100 0.141 0.000 0.935 485 R CB -1.498 28.837 30.300 0.058 0.000 0.842 485 R HN 0.154 nan 8.270 nan 0.000 0.430 486 P HA -0.143 nan 4.420 nan 0.000 0.216 486 P C 1.689 179.007 177.300 0.029 0.000 1.153 486 P CA 1.176 64.300 63.100 0.040 0.000 0.858 486 P CB -0.259 31.446 31.700 0.008 0.000 0.789 487 c N -1.954 116.654 118.600 0.013 0.000 2.413 487 c HA -0.171 4.415 4.570 0.027 0.000 0.277 487 c C 2.422 176.436 174.090 -0.127 0.000 1.228 487 c CA 0.820 57.100 56.329 -0.082 0.000 1.731 487 c CB -2.061 40.361 42.510 -0.147 0.000 2.042 487 c HN 0.071 nan 8.230 nan 0.000 0.468 488 F N 1.234 121.170 119.950 -0.023 0.000 2.102 488 F HA -0.097 4.446 4.527 0.027 0.000 0.298 488 F C 2.836 178.586 175.800 -0.083 0.000 1.105 488 F CA 2.078 60.053 58.000 -0.041 0.000 1.239 488 F CB -0.768 38.270 39.000 0.063 0.000 0.991 488 F HN 0.122 nan 8.300 nan 0.000 0.474 489 S N -0.398 115.404 115.700 0.170 0.000 2.419 489 S HA -0.186 4.301 4.470 0.027 0.000 0.235 489 S C 2.209 176.809 174.600 -0.001 0.000 1.019 489 S CA 0.962 59.214 58.200 0.086 0.000 0.982 489 S CB -0.542 62.716 63.200 0.097 0.000 0.789 489 S HN 0.375 nan 8.310 nan 0.000 0.490 490 A N 0.817 123.624 122.820 -0.023 0.000 2.016 490 A HA 0.235 4.571 4.320 0.027 0.000 0.217 490 A C 0.823 178.360 177.584 -0.078 0.000 1.162 490 A CA 0.235 52.244 52.037 -0.048 0.000 0.662 490 A CB -0.400 18.570 19.000 -0.051 0.000 0.812 490 A HN 0.425 nan 8.150 nan 0.000 0.450 491 L N 1.398 122.552 121.223 -0.115 0.000 2.559 491 L HA 0.007 4.363 4.340 0.027 0.000 0.282 491 L C 0.423 177.223 176.870 -0.117 0.000 1.232 491 L CA 0.115 54.873 54.840 -0.136 0.000 0.885 491 L CB 0.174 42.123 42.059 -0.183 0.000 1.131 491 L HN 0.350 nan 8.230 nan 0.000 0.498 492 E N 1.517 121.662 120.200 -0.093 0.000 2.250 492 E HA 0.256 4.622 4.350 0.027 0.000 0.265 492 E C -0.663 175.894 176.600 -0.072 0.000 1.033 492 E CA -0.712 55.646 56.400 -0.071 0.000 0.888 492 E CB 2.131 31.802 29.700 -0.049 0.000 1.151 492 E HN 0.386 nan 8.360 nan 0.000 0.412 493 V N 0.126 120.007 119.914 -0.054 0.000 2.509 493 V HA -0.018 4.118 4.120 0.027 0.000 0.297 493 V C 0.405 176.486 176.094 -0.022 0.000 1.014 493 V CA -0.422 61.852 62.300 -0.043 0.000 1.127 493 V CB 0.306 32.117 31.823 -0.021 0.000 0.925 493 V HN 0.461 nan 8.190 nan 0.000 0.480 494 D N 4.628 125.015 120.400 -0.021 0.000 2.356 494 D HA 0.205 4.862 4.640 0.027 0.000 0.272 494 D C 1.246 177.589 176.300 0.071 0.000 1.337 494 D CA 1.048 55.057 54.000 0.014 0.000 0.970 494 D CB 1.333 42.140 40.800 0.011 0.000 1.092 494 D HN 0.966 nan 8.370 nan 0.000 0.516 495 E N 1.897 122.124 120.200 0.046 0.000 2.274 495 E HA -0.132 4.234 4.350 0.027 0.000 0.194 495 E C 1.732 178.363 176.600 0.052 0.000 0.996 495 E CA 1.289 57.718 56.400 0.048 0.000 0.840 495 E CB -0.778 28.934 29.700 0.019 0.000 0.772 495 E HN 0.586 nan 8.360 nan 0.000 0.491 496 T N -2.249 112.338 114.554 0.056 0.000 3.160 496 T HA 0.052 4.418 4.350 0.027 0.000 0.257 496 T C 0.632 175.379 174.700 0.077 0.000 1.147 496 T CA 0.090 62.217 62.100 0.045 0.000 1.064 496 T CB -0.849 68.041 68.868 0.037 0.000 0.949 496 T HN 0.390 nan 8.240 nan 0.000 0.526 497 Y N 2.964 123.259 120.300 -0.008 0.000 2.346 497 Y HA 0.437 5.004 4.550 0.027 0.000 0.330 497 Y C -0.120 175.779 175.900 -0.001 0.000 1.178 497 Y CA -1.933 56.166 58.100 -0.002 0.000 1.331 497 Y CB 0.951 39.410 38.460 -0.001 0.000 1.253 497 Y HN 0.154 nan 8.280 nan 0.000 0.529 498 V N 5.343 124.705 119.914 -0.920 0.000 2.311 498 V HA 0.467 4.603 4.120 0.027 0.000 0.275 498 V C -2.635 172.893 176.094 -0.944 0.000 1.022 498 V CA -2.633 59.240 62.300 -0.711 0.000 0.830 498 V CB 0.292 31.920 31.823 -0.324 0.000 1.012 498 V HN 0.765 nan 8.190 nan 0.000 0.452 499 P HA -0.074 nan 4.420 nan 0.000 0.257 499 P C -0.138 177.089 177.300 -0.122 0.000 1.144 499 P CA 0.533 63.446 63.100 -0.312 0.000 0.761 499 P CB 0.258 31.840 31.700 -0.196 0.000 0.734 500 K N 3.547 123.999 120.400 0.086 0.000 2.416 500 K HA 0.033 4.369 4.320 0.027 0.000 0.283 500 K C 0.270 177.063 176.600 0.321 0.000 1.037 500 K CA -0.173 56.232 56.287 0.196 0.000 0.995 500 K CB 0.388 33.055 32.500 0.278 0.000 0.938 500 K HN 0.428 nan 8.250 nan 0.000 0.475 501 E N 3.353 123.699 120.200 0.243 0.000 2.349 501 E HA 0.029 4.395 4.350 0.027 0.000 0.265 501 E C -0.699 176.067 176.600 0.276 0.000 1.064 501 E CA -0.691 55.907 56.400 0.329 0.000 0.886 501 E CB 0.503 30.319 29.700 0.193 0.000 1.036 501 E HN 0.415 nan 8.360 nan 0.000 0.413 502 F N 3.308 123.287 119.950 0.048 0.000 2.629 502 F HA -0.051 4.492 4.527 0.027 0.000 0.377 502 F C 0.884 176.694 175.800 0.017 0.000 1.101 502 F CA 1.021 58.953 58.000 -0.112 0.000 1.301 502 F CB 0.268 39.170 39.000 -0.163 0.000 1.062 502 F HN 0.575 nan 8.300 nan 0.000 0.583 503 N N 3.155 121.428 118.700 -0.712 0.000 2.606 503 N HA 0.179 4.936 4.740 0.027 0.000 0.208 503 N C 1.227 176.278 175.510 -0.765 0.000 1.046 503 N CA 0.806 53.539 53.050 -0.529 0.000 0.891 503 N CB 0.357 38.692 38.487 -0.253 0.000 1.344 503 N HN 0.828 nan 8.380 nan 0.000 0.437 504 A N 0.871 123.043 122.820 -1.081 0.000 3.250 504 A HA -0.239 4.097 4.320 0.027 0.000 0.237 504 A C 1.348 178.932 177.584 -0.001 0.000 0.676 504 A CA 1.561 53.326 52.037 -0.454 0.000 1.294 504 A CB -1.958 16.860 19.000 -0.304 0.000 1.250 504 A HN 0.460 nan 8.150 nan 0.000 0.686 505 E N -0.211 119.929 120.200 -0.099 0.000 2.160 505 E HA -0.155 4.211 4.350 0.027 0.000 0.195 505 E C 1.882 178.443 176.600 -0.064 0.000 0.991 505 E CA 1.698 58.073 56.400 -0.042 0.000 0.810 505 E CB -0.498 29.163 29.700 -0.065 0.000 0.742 505 E HN 0.835 nan 8.360 nan 0.000 0.466 506 T N 0.336 114.799 114.554 -0.150 0.000 2.881 506 T HA -0.129 4.237 4.350 0.027 0.000 0.270 506 T C 0.908 175.287 174.700 -0.535 0.000 1.068 506 T CA 0.869 62.733 62.100 -0.393 0.000 1.131 506 T CB -0.206 68.286 68.868 -0.627 0.000 0.871 506 T HN 0.099 nan 8.240 nan 0.000 0.479 507 F N 1.222 121.208 119.950 0.060 0.000 2.750 507 F HA 0.291 4.835 4.527 0.027 0.000 0.297 507 F C 0.932 176.841 175.800 0.183 0.000 1.138 507 F CA -0.691 57.417 58.000 0.180 0.000 1.346 507 F CB -0.567 38.658 39.000 0.375 0.000 0.965 507 F HN -0.204 nan 8.300 nan 0.000 0.514 508 T N 2.422 117.091 114.554 0.191 0.000 2.867 508 T HA -0.062 4.304 4.350 0.027 0.000 0.297 508 T C -0.040 174.746 174.700 0.143 0.000 0.989 508 T CA -0.003 62.201 62.100 0.174 0.000 1.159 508 T CB -0.103 68.820 68.868 0.092 0.000 0.928 508 T HN 0.161 nan 8.240 nan 0.000 0.538 509 F N 4.069 124.030 119.950 0.018 0.000 2.595 509 F HA 0.233 4.776 4.527 0.027 0.000 0.359 509 F C 0.367 176.147 175.800 -0.034 0.000 1.147 509 F CA -0.148 57.764 58.000 -0.147 0.000 1.341 509 F CB 0.320 39.184 39.000 -0.226 0.000 1.104 509 F HN 0.684 nan 8.300 nan 0.000 0.603 510 H N 4.746 122.971 119.070 -1.409 0.000 3.017 510 H HA 0.473 5.045 4.556 0.027 0.000 0.340 510 H C 0.421 175.018 175.328 -1.219 0.000 1.014 510 H CA -0.198 55.238 56.048 -1.020 0.000 1.341 510 H CB 1.423 30.905 29.762 -0.466 0.000 1.739 510 H HN 0.816 nan 8.280 nan 0.000 0.506 511 A N 3.431 125.547 122.820 -1.174 0.000 1.916 511 A HA -0.383 3.953 4.320 0.027 0.000 0.224 511 A C 1.903 179.379 177.584 -0.179 0.000 1.366 511 A CA 2.554 54.301 52.037 -0.483 0.000 0.692 511 A CB -0.740 18.081 19.000 -0.297 0.000 0.841 511 A HN 0.918 nan 8.150 nan 0.000 0.480 512 D N -0.927 119.481 120.400 0.012 0.000 2.172 512 D HA -0.150 4.506 4.640 0.027 0.000 0.196 512 D C 1.776 178.103 176.300 0.045 0.000 0.999 512 D CA 1.400 55.461 54.000 0.101 0.000 0.856 512 D CB -0.914 39.991 40.800 0.175 0.000 0.934 512 D HN 0.314 nan 8.370 nan 0.000 0.453 513 I N 0.234 120.798 120.570 -0.010 0.000 2.381 513 I HA -0.294 3.892 4.170 0.027 0.000 0.255 513 I C 2.128 178.300 176.117 0.091 0.000 1.140 513 I CA 1.072 62.374 61.300 0.004 0.000 1.404 513 I CB -0.734 37.220 38.000 -0.076 0.000 1.075 513 I HN 0.291 nan 8.210 nan 0.000 0.433 514 c N -0.395 118.284 118.600 0.132 0.000 2.594 514 c HA 0.135 4.721 4.570 0.027 0.000 0.265 514 c C 1.652 175.805 174.090 0.106 0.000 1.351 514 c CA 0.638 57.066 56.329 0.165 0.000 1.744 514 c CB -1.165 41.483 42.510 0.231 0.000 1.890 514 c HN 0.624 nan 8.230 nan 0.000 0.551 515 T N 1.742 116.343 114.554 0.080 0.000 3.438 515 T HA 0.424 4.790 4.350 0.027 0.000 0.244 515 T C -0.205 174.523 174.700 0.047 0.000 1.269 515 T CA 0.128 62.264 62.100 0.059 0.000 1.371 515 T CB -0.096 68.804 68.868 0.053 0.000 1.002 515 T HN 0.230 nan 8.240 nan 0.000 0.637 516 L N 1.609 122.860 121.223 0.047 0.000 2.334 516 L HA 0.596 4.952 4.340 0.027 0.000 0.272 516 L C 1.017 177.905 176.870 0.031 0.000 1.020 516 L CA -0.959 53.903 54.840 0.036 0.000 0.812 516 L CB 1.625 43.706 42.059 0.037 0.000 1.264 516 L HN 0.381 nan 8.230 nan 0.000 0.439 517 S N -0.241 115.474 115.700 0.025 0.000 2.626 517 S HA 0.072 4.558 4.470 0.027 0.000 0.257 517 S C 0.781 175.391 174.600 0.016 0.000 1.288 517 S CA -0.407 57.806 58.200 0.020 0.000 0.980 517 S CB 1.169 64.381 63.200 0.021 0.000 0.975 517 S HN 0.657 nan 8.310 nan 0.000 0.577 518 E N 1.047 121.252 120.200 0.007 0.000 2.077 518 E HA -0.056 4.310 4.350 0.027 0.000 0.193 518 E C 2.399 179.001 176.600 0.002 0.000 0.989 518 E CA 2.104 58.498 56.400 -0.010 0.000 0.800 518 E CB -0.922 28.765 29.700 -0.022 0.000 0.746 518 E HN 0.758 nan 8.360 nan 0.000 0.452 519 K N 1.166 121.580 120.400 0.023 0.000 2.002 519 K HA -0.115 4.221 4.320 0.027 0.000 0.209 519 K C 2.046 178.676 176.600 0.050 0.000 1.048 519 K CA 1.654 57.968 56.287 0.045 0.000 0.930 519 K CB -0.979 31.548 32.500 0.045 0.000 0.714 519 K HN 0.113 nan 8.250 nan 0.000 0.438 520 E N 0.115 120.337 120.200 0.036 0.000 2.058 520 E HA -0.205 4.161 4.350 0.027 0.000 0.194 520 E C 2.195 178.821 176.600 0.044 0.000 0.997 520 E CA 1.488 57.907 56.400 0.032 0.000 0.801 520 E CB -0.273 29.439 29.700 0.021 0.000 0.746 520 E HN 0.638 nan 8.360 nan 0.000 0.450 521 R N 0.969 121.495 120.500 0.044 0.000 2.081 521 R HA -0.165 4.191 4.340 0.027 0.000 0.235 521 R C 2.187 178.541 176.300 0.090 0.000 1.131 521 R CA 1.635 57.770 56.100 0.058 0.000 0.960 521 R CB -0.093 30.229 30.300 0.036 0.000 0.856 521 R HN 0.226 nan 8.270 nan 0.000 0.436 522 Q N -0.088 119.771 119.800 0.097 0.000 2.124 522 Q HA -0.135 4.221 4.340 0.027 0.000 0.202 522 Q C 2.297 178.433 176.000 0.227 0.000 0.977 522 Q CA 1.813 57.769 55.803 0.255 0.000 0.850 522 Q CB -0.052 28.872 28.738 0.312 0.000 0.901 522 Q HN 0.274 nan 8.270 nan 0.000 0.429 523 I N 0.965 121.611 120.570 0.126 0.000 2.202 523 I HA -0.182 4.004 4.170 0.027 0.000 0.242 523 I C 2.261 178.412 176.117 0.056 0.000 1.091 523 I CA 1.133 62.477 61.300 0.074 0.000 1.368 523 I CB -0.841 37.183 38.000 0.040 0.000 1.058 523 I HN 0.235 nan 8.210 nan 0.000 0.410 524 K N 0.748 121.182 120.400 0.056 0.000 2.044 524 K HA -0.255 4.081 4.320 0.027 0.000 0.210 524 K C 2.154 178.798 176.600 0.073 0.000 1.049 524 K CA 1.716 58.029 56.287 0.044 0.000 0.927 524 K CB -0.576 31.959 32.500 0.059 0.000 0.713 524 K HN 0.422 nan 8.250 nan 0.000 0.443 525 K N 1.305 121.777 120.400 0.122 0.000 2.097 525 K HA -0.133 4.203 4.320 0.027 0.000 0.205 525 K C 2.143 178.809 176.600 0.110 0.000 1.050 525 K CA 1.182 57.559 56.287 0.150 0.000 0.938 525 K CB 0.131 32.764 32.500 0.221 0.000 0.718 525 K HN 0.167 nan 8.250 nan 0.000 0.442 526 Q N -0.792 119.060 119.800 0.086 0.000 2.172 526 Q HA -0.077 4.280 4.340 0.027 0.000 0.200 526 Q C 1.898 177.901 176.000 0.005 0.000 0.964 526 Q CA 1.561 57.377 55.803 0.022 0.000 0.855 526 Q CB 0.169 28.901 28.738 -0.010 0.000 0.918 526 Q HN 0.285 nan 8.270 nan 0.000 0.444 527 T N 1.005 115.560 114.554 0.002 0.000 2.684 527 T HA -0.200 4.166 4.350 0.027 0.000 0.267 527 T C 1.911 176.596 174.700 -0.025 0.000 1.036 527 T CA 1.339 63.421 62.100 -0.030 0.000 1.148 527 T CB -0.296 68.536 68.868 -0.060 0.000 0.863 527 T HN 0.409 nan 8.240 nan 0.000 0.436 528 A N 1.297 124.119 122.820 0.004 0.000 1.877 528 A HA -0.039 4.297 4.320 0.027 0.000 0.216 528 A C 2.214 179.835 177.584 0.062 0.000 1.186 528 A CA 1.382 53.452 52.037 0.055 0.000 0.620 528 A CB -0.903 18.149 19.000 0.087 0.000 0.822 528 A HN 0.418 nan 8.150 nan 0.000 0.443 529 L N -0.134 121.115 121.223 0.043 0.000 2.187 529 L HA -0.106 4.250 4.340 0.027 0.000 0.213 529 L C 2.246 179.136 176.870 0.034 0.000 1.100 529 L CA 1.619 56.482 54.840 0.037 0.000 0.765 529 L CB -0.327 41.743 42.059 0.018 0.000 0.904 529 L HN 0.161 nan 8.230 nan 0.000 0.437 530 V N -0.939 118.987 119.914 0.021 0.000 2.407 530 V HA -0.126 4.011 4.120 0.027 0.000 0.245 530 V C 2.527 178.650 176.094 0.049 0.000 1.041 530 V CA 1.265 63.575 62.300 0.016 0.000 1.040 530 V CB -0.495 31.322 31.823 -0.009 0.000 0.671 530 V HN 0.367 nan 8.190 nan 0.000 0.455 531 E N 0.132 120.370 120.200 0.062 0.000 2.118 531 E HA -0.199 4.167 4.350 0.027 0.000 0.195 531 E C 2.167 178.874 176.600 0.177 0.000 0.992 531 E CA 1.062 57.531 56.400 0.115 0.000 0.804 531 E CB -0.392 29.381 29.700 0.121 0.000 0.741 531 E HN 0.476 nan 8.360 nan 0.000 0.458 532 L N 0.459 121.774 121.223 0.153 0.000 1.955 532 L HA -0.216 4.141 4.340 0.027 0.000 0.213 532 L C 2.417 179.392 176.870 0.174 0.000 1.072 532 L CA 1.330 56.265 54.840 0.158 0.000 0.755 532 L CB -0.373 41.743 42.059 0.096 0.000 0.888 532 L HN 0.015 nan 8.230 nan 0.000 0.432 533 V N -0.046 119.937 119.914 0.116 0.000 2.380 533 V HA -0.349 3.787 4.120 0.027 0.000 0.251 533 V C 2.463 178.642 176.094 0.142 0.000 1.063 533 V CA 1.943 64.303 62.300 0.099 0.000 1.055 533 V CB -0.698 31.155 31.823 0.049 0.000 0.657 533 V HN 0.449 nan 8.190 nan 0.000 0.455 534 K N -0.839 119.656 120.400 0.159 0.000 2.147 534 K HA -0.212 4.124 4.320 0.027 0.000 0.205 534 K C 2.206 179.029 176.600 0.372 0.000 1.049 534 K CA 1.700 58.131 56.287 0.240 0.000 0.936 534 K CB -0.240 32.373 32.500 0.188 0.000 0.722 534 K HN 0.594 nan 8.250 nan 0.000 0.446 535 H N 0.372 119.555 119.070 0.188 0.000 2.372 535 H HA 0.022 4.594 4.556 0.027 0.000 0.301 535 H C 0.467 175.865 175.328 0.116 0.000 1.065 535 H CA 1.738 57.880 56.048 0.156 0.000 1.364 535 H CB 0.326 30.184 29.762 0.159 0.000 1.406 535 H HN -0.014 nan 8.280 nan 0.000 0.521 536 K N 0.577 121.014 120.400 0.062 0.000 2.762 536 K HA 0.314 4.650 4.320 0.027 0.000 0.180 536 K C -2.387 174.241 176.600 0.047 0.000 1.067 536 K CA -1.224 55.048 56.287 -0.025 0.000 0.973 536 K CB 0.191 32.687 32.500 -0.006 0.000 1.290 536 K HN 0.240 nan 8.250 nan 0.000 0.604 537 P HA -0.183 nan 4.420 nan 0.000 0.217 537 P C 1.488 178.822 177.300 0.057 0.000 1.148 537 P CA 1.956 65.121 63.100 0.108 0.000 0.828 537 P CB 0.294 32.106 31.700 0.187 0.000 0.783 538 K N -1.006 119.412 120.400 0.029 0.000 2.476 538 K HA 0.495 4.831 4.320 0.027 0.000 0.196 538 K C 0.930 177.538 176.600 0.014 0.000 1.025 538 K CA 0.482 56.779 56.287 0.016 0.000 1.138 538 K CB -1.108 31.394 32.500 0.002 0.000 0.860 538 K HN 0.288 nan 8.250 nan 0.000 0.515 539 A N 0.176 123.009 122.820 0.022 0.000 2.386 539 A HA 0.513 4.849 4.320 0.027 0.000 0.248 539 A C 0.457 178.055 177.584 0.022 0.000 1.082 539 A CA 0.124 52.175 52.037 0.023 0.000 0.789 539 A CB 0.342 19.362 19.000 0.034 0.000 1.025 539 A HN 0.292 nan 8.150 nan 0.000 0.490 540 T N 0.449 115.016 114.554 0.021 0.000 2.929 540 T HA 0.316 4.682 4.350 0.027 0.000 0.284 540 T C 1.624 176.339 174.700 0.024 0.000 1.014 540 T CA -0.106 62.006 62.100 0.020 0.000 1.051 540 T CB 1.249 70.127 68.868 0.017 0.000 1.028 540 T HN 0.769 nan 8.240 nan 0.000 0.485 541 K N 2.008 122.422 120.400 0.024 0.000 2.077 541 K HA -0.270 4.066 4.320 0.027 0.000 0.213 541 K C 1.365 177.983 176.600 0.030 0.000 1.051 541 K CA 1.946 58.249 56.287 0.027 0.000 0.929 541 K CB -0.180 32.336 32.500 0.027 0.000 0.715 541 K HN 0.389 nan 8.250 nan 0.000 0.451 542 E N 1.289 121.505 120.200 0.028 0.000 2.038 542 E HA -0.215 4.151 4.350 0.027 0.000 0.195 542 E C 2.269 178.887 176.600 0.030 0.000 1.000 542 E CA 2.218 58.635 56.400 0.028 0.000 0.803 542 E CB -0.205 29.509 29.700 0.023 0.000 0.750 542 E HN 0.704 nan 8.360 nan 0.000 0.448 543 Q N 0.009 119.826 119.800 0.028 0.000 2.230 543 Q HA -0.054 4.302 4.340 0.027 0.000 0.202 543 Q C 2.116 178.138 176.000 0.037 0.000 0.963 543 Q CA 0.859 56.680 55.803 0.029 0.000 0.866 543 Q CB -0.251 28.501 28.738 0.023 0.000 0.931 543 Q HN 0.268 nan 8.270 nan 0.000 0.452 544 L N 0.995 122.241 121.223 0.039 0.000 2.027 544 L HA -0.169 4.187 4.340 0.027 0.000 0.206 544 L C 3.095 179.996 176.870 0.053 0.000 1.074 544 L CA 1.770 56.638 54.840 0.046 0.000 0.745 544 L CB -0.880 41.205 42.059 0.042 0.000 0.898 544 L HN 0.390 nan 8.230 nan 0.000 0.433 545 K N 0.456 120.886 120.400 0.050 0.000 2.074 545 K HA -0.195 4.141 4.320 0.027 0.000 0.209 545 K C 2.173 178.812 176.600 0.064 0.000 1.048 545 K CA 1.830 58.152 56.287 0.059 0.000 0.926 545 K CB -1.396 31.135 32.500 0.052 0.000 0.713 545 K HN 0.466 nan 8.250 nan 0.000 0.444 546 A N 0.557 123.409 122.820 0.054 0.000 1.858 546 A HA 0.007 4.343 4.320 0.027 0.000 0.216 546 A C 2.611 180.235 177.584 0.066 0.000 1.190 546 A CA 1.964 54.032 52.037 0.053 0.000 0.617 546 A CB -0.555 18.468 19.000 0.038 0.000 0.827 546 A HN 0.405 nan 8.150 nan 0.000 0.443 547 V N 0.001 119.952 119.914 0.062 0.000 2.407 547 V HA -0.279 3.857 4.120 0.027 0.000 0.248 547 V C 2.660 178.825 176.094 0.119 0.000 1.055 547 V CA 1.849 64.193 62.300 0.074 0.000 1.049 547 V CB -0.786 31.067 31.823 0.051 0.000 0.662 547 V HN 0.470 nan 8.190 nan 0.000 0.455 548 M N -0.018 119.646 119.600 0.106 0.000 2.066 548 M HA -0.162 4.334 4.480 0.027 0.000 0.259 548 M C 2.107 178.518 176.300 0.185 0.000 1.074 548 M CA 1.924 57.305 55.300 0.135 0.000 1.114 548 M CB -1.411 31.256 32.600 0.111 0.000 1.306 548 M HN 0.317 nan 8.290 nan 0.000 0.411 549 D N 1.058 121.543 120.400 0.142 0.000 2.126 549 D HA -0.179 4.477 4.640 0.027 0.000 0.190 549 D C 1.823 178.214 176.300 0.151 0.000 1.001 549 D CA 2.280 56.361 54.000 0.135 0.000 0.841 549 D CB -0.888 39.969 40.800 0.095 0.000 0.949 549 D HN 0.595 nan 8.370 nan 0.000 0.446 550 D N -0.284 120.197 120.400 0.135 0.000 2.106 550 D HA -0.213 4.443 4.640 0.027 0.000 0.191 550 D C 1.939 178.346 176.300 0.179 0.000 0.997 550 D CA 1.264 55.334 54.000 0.116 0.000 0.834 550 D CB -1.087 39.756 40.800 0.071 0.000 0.956 550 D HN 0.209 nan 8.370 nan 0.000 0.448 551 F N 1.159 121.165 119.950 0.093 0.000 2.216 551 F HA 0.155 4.698 4.527 0.027 0.000 0.300 551 F C 2.784 178.752 175.800 0.280 0.000 1.085 551 F CA 1.298 59.403 58.000 0.174 0.000 1.326 551 F CB -0.319 38.741 39.000 0.100 0.000 1.027 551 F HN 0.257 nan 8.300 nan 0.000 0.497 552 A N 0.072 123.155 122.820 0.440 0.000 1.877 552 A HA -0.059 4.277 4.320 0.027 0.000 0.216 552 A C 2.418 180.129 177.584 0.211 0.000 1.186 552 A CA 1.698 53.932 52.037 0.328 0.000 0.620 552 A CB -1.500 17.640 19.000 0.233 0.000 0.822 552 A HN 0.402 nan 8.150 nan 0.000 0.443 553 A N -1.157 121.760 122.820 0.161 0.000 1.972 553 A HA -0.025 4.311 4.320 0.027 0.000 0.219 553 A C 2.003 179.619 177.584 0.053 0.000 1.169 553 A CA 1.610 53.699 52.037 0.087 0.000 0.635 553 A CB -0.703 18.340 19.000 0.071 0.000 0.810 553 A HN 0.759 nan 8.150 nan 0.000 0.446 554 F N 0.242 120.142 119.950 -0.082 0.000 2.102 554 F HA -0.132 4.411 4.527 0.027 0.000 0.298 554 F C 2.209 177.878 175.800 -0.219 0.000 1.105 554 F CA 1.970 59.840 58.000 -0.216 0.000 1.239 554 F CB -0.652 38.108 39.000 -0.400 0.000 0.991 554 F HN 0.052 nan 8.300 nan 0.000 0.474 555 V N 0.899 120.649 119.914 -0.274 0.000 2.427 555 V HA -0.190 3.946 4.120 0.027 0.000 0.248 555 V C 2.508 178.540 176.094 -0.103 0.000 1.051 555 V CA 2.640 64.870 62.300 -0.117 0.000 1.048 555 V CB -0.878 31.181 31.823 0.393 0.000 0.666 555 V HN 0.569 nan 8.190 nan 0.000 0.456 556 E N -0.309 119.857 120.200 -0.057 0.000 2.106 556 E HA -0.228 4.138 4.350 0.027 0.000 0.192 556 E C 2.104 178.625 176.600 -0.131 0.000 0.984 556 E CA 1.332 57.710 56.400 -0.036 0.000 0.806 556 E CB -0.422 29.282 29.700 0.008 0.000 0.750 556 E HN 0.589 nan 8.360 nan 0.000 0.458 557 K N -0.098 120.169 120.400 -0.221 0.000 2.001 557 K HA -0.007 4.329 4.320 0.027 0.000 0.208 557 K C 2.388 178.768 176.600 -0.366 0.000 1.048 557 K CA 1.118 57.262 56.287 -0.238 0.000 0.932 557 K CB -1.106 31.270 32.500 -0.206 0.000 0.715 557 K HN 0.486 nan 8.250 nan 0.000 0.437 558 c N 0.721 118.897 118.600 -0.706 0.000 2.419 558 c HA -0.110 4.476 4.570 0.027 0.000 0.283 558 c C 2.908 176.660 174.090 -0.564 0.000 1.373 558 c CA 0.245 55.995 56.329 -0.964 0.000 1.781 558 c CB -1.099 40.049 42.510 -2.271 0.000 1.886 558 c HN 0.490 nan 8.230 nan 0.000 0.520 559 c N 0.106 118.540 118.600 -0.277 0.000 2.485 559 c HA 0.025 4.611 4.570 0.027 0.000 0.277 559 c C 2.989 177.064 174.090 -0.025 0.000 1.376 559 c CA 1.351 57.695 56.329 0.026 0.000 1.759 559 c CB -1.186 41.407 42.510 0.137 0.000 1.970 559 c HN 0.713 nan 8.230 nan 0.000 0.509 560 K N 0.568 120.916 120.400 -0.087 0.000 2.442 560 K HA 0.319 4.655 4.320 0.027 0.000 0.199 560 K C 1.040 177.602 176.600 -0.063 0.000 1.044 560 K CA 1.900 58.149 56.287 -0.063 0.000 0.941 560 K CB -1.052 31.400 32.500 -0.079 0.000 0.759 560 K HN 1.139 nan 8.250 nan 0.000 0.472 561 A N -1.951 120.814 122.820 -0.093 0.000 5.818 561 A HA 0.179 4.515 4.320 0.027 0.000 0.265 561 A C 1.118 178.651 177.584 -0.086 0.000 2.155 561 A CA 2.900 54.886 52.037 -0.085 0.000 0.711 561 A CB -1.477 17.506 19.000 -0.028 0.000 1.085 561 A HN 2.191 nan 8.150 nan 0.000 0.357 562 D N -2.869 117.497 120.400 -0.056 0.000 3.079 562 D HA 0.115 4.771 4.640 0.027 0.000 0.243 562 D C 0.042 176.319 176.300 -0.040 0.000 0.579 562 D CA 1.348 55.321 54.000 -0.045 0.000 1.748 562 D CB -1.429 39.338 40.800 -0.056 0.000 1.292 562 D HN 1.915 nan 8.370 nan 0.000 0.675 563 D N 0.768 121.134 120.400 -0.056 0.000 2.749 563 D HA 0.355 5.011 4.640 0.027 0.000 0.338 563 D C 1.146 177.391 176.300 -0.091 0.000 1.236 563 D CA 0.012 53.983 54.000 -0.048 0.000 0.845 563 D CB 0.232 41.013 40.800 -0.032 0.000 1.080 563 D HN 0.557 nan 8.370 nan 0.000 0.497 564 K N 0.342 120.667 120.400 -0.125 0.000 2.037 564 K HA -0.305 4.031 4.320 0.027 0.000 0.229 564 K C 1.593 178.010 176.600 -0.305 0.000 1.040 564 K CA 1.999 58.142 56.287 -0.240 0.000 0.981 564 K CB -0.017 32.330 32.500 -0.255 0.000 0.749 564 K HN 0.353 nan 8.250 nan 0.000 0.451 565 E N -0.143 119.867 120.200 -0.317 0.000 2.164 565 E HA -0.253 4.113 4.350 0.027 0.000 0.206 565 E C 2.120 178.698 176.600 -0.037 0.000 1.032 565 E CA 2.112 58.405 56.400 -0.178 0.000 0.832 565 E CB -0.327 29.395 29.700 0.038 0.000 0.742 565 E HN 0.475 nan 8.360 nan 0.000 0.460 566 T N 0.655 115.186 114.554 -0.038 0.000 2.701 566 T HA -0.195 4.171 4.350 0.027 0.000 0.263 566 T C 2.100 176.791 174.700 -0.016 0.000 1.040 566 T CA 1.149 63.244 62.100 -0.008 0.000 1.147 566 T CB -0.749 68.107 68.868 -0.020 0.000 0.865 566 T HN 0.337 nan 8.240 nan 0.000 0.426 567 c N 0.875 119.420 118.600 -0.091 0.000 2.396 567 c HA -0.166 4.420 4.570 0.027 0.000 0.281 567 c C 2.366 176.415 174.090 -0.069 0.000 1.208 567 c CA 0.828 57.066 56.329 -0.152 0.000 1.754 567 c CB -1.648 40.659 42.510 -0.338 0.000 2.044 567 c HN 0.564 nan 8.230 nan 0.000 0.449 568 F N 1.268 121.136 119.950 -0.136 0.000 2.126 568 F HA -0.121 4.423 4.527 0.027 0.000 0.299 568 F C 2.558 178.468 175.800 0.183 0.000 1.096 568 F CA 1.805 59.827 58.000 0.036 0.000 1.255 568 F CB -0.561 38.339 39.000 -0.166 0.000 0.997 568 F HN 0.372 nan 8.300 nan 0.000 0.479 569 A N 0.103 123.080 122.820 0.263 0.000 1.855 569 A HA -0.124 4.212 4.320 0.027 0.000 0.215 569 A C 2.124 179.796 177.584 0.146 0.000 1.191 569 A CA 2.041 54.199 52.037 0.202 0.000 0.613 569 A CB -1.431 17.653 19.000 0.140 0.000 0.829 569 A HN 0.348 nan 8.150 nan 0.000 0.442 570 E N -0.931 119.328 120.200 0.098 0.000 2.005 570 E HA -0.181 4.185 4.350 0.027 0.000 0.198 570 E C 2.130 178.762 176.600 0.054 0.000 1.010 570 E CA 2.729 59.164 56.400 0.059 0.000 0.825 570 E CB -1.516 28.201 29.700 0.029 0.000 0.769 570 E HN 0.885 nan 8.360 nan 0.000 0.456 571 E N 0.475 120.719 120.200 0.073 0.000 2.153 571 E HA 0.072 4.438 4.350 0.027 0.000 0.194 571 E C 2.588 179.141 176.600 -0.079 0.000 0.988 571 E CA 1.576 57.998 56.400 0.037 0.000 0.811 571 E CB -1.323 28.480 29.700 0.172 0.000 0.746 571 E HN 0.662 nan 8.360 nan 0.000 0.466 572 G N 0.672 109.516 108.800 0.073 0.000 2.453 572 G HA2 -0.134 3.842 3.960 0.027 0.000 0.215 572 G HA3 -0.134 3.842 3.960 0.027 0.000 0.215 572 G C 2.102 177.004 174.900 0.004 0.000 1.201 572 G CA 2.741 47.836 45.100 -0.008 0.000 0.784 572 G HN 0.858 nan 8.290 nan 0.000 0.545 573 K N 0.425 120.874 120.400 0.082 0.000 2.127 573 K HA -0.115 4.221 4.320 0.027 0.000 0.208 573 K C 2.596 179.210 176.600 0.023 0.000 1.047 573 K CA 2.698 59.035 56.287 0.083 0.000 0.927 573 K CB -1.300 31.248 32.500 0.080 0.000 0.716 573 K HN 0.700 nan 8.250 nan 0.000 0.450 574 K N 0.136 120.519 120.400 -0.030 0.000 2.057 574 K HA 0.221 4.557 4.320 0.027 0.000 0.207 574 K C 1.582 178.108 176.600 -0.122 0.000 1.049 574 K CA 1.220 57.467 56.287 -0.067 0.000 0.931 574 K CB -0.778 31.675 32.500 -0.079 0.000 0.714 574 K HN 0.413 nan 8.250 nan 0.000 0.440 575 L N 0.000 121.098 121.223 -0.209 0.000 2.949 575 L HA 0.000 4.356 4.340 0.027 0.000 0.249 575 L CA 0.000 54.668 54.840 -0.287 0.000 0.813 575 L CB 0.000 41.769 42.059 -0.484 0.000 0.961 575 L HN 0.000 nan 8.230 nan 0.000 0.502