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 1ce2_1_A DATA FIRST_RESID 1 DATA SEQUENCE APRKNVRWcT ISQPEWLKcH RWQWRMKKLG APSITcVRRA SVLEcIRAIT DATA SEQUENCE EKKADAVTLD GGMVFEAGRD PYKLRPVAAE IYGTKESPQT HYYAVAVVKK DATA SEQUENCE GSNFQLDQLQ GRNScHTGLG RSAGWNIPMG ILRPYLSWTE SLEPLQGAVA DATA SEQUENCE KFFSAScVPc VDRQAYPNLc QLcKGEGENQ cAcSPREPYF GYSGAFKcLQ DATA SEQUENCE DGAGDVAFVK ETTVFENLPE KADRDQYELL cLNNTRAPVD AFKEcHLAQV DATA SEQUENCE PSHAVVARSV DGKEDLIWKL LSKAQEKFGK NKSGSFQLFG SPPGQRDLLF DATA SEQUENCE KDSALGFLRI PSKVDSALYL GSRYLTALKN LRETAEEVQA RRARVVWcAV DATA SEQUENCE GPEEQKKcQQ WSQQSGQIVT cATASTTDDc IALVLKGEAD ALSLDGGYIY DATA SEQUENCE TAGKcGLVPV LAENRKSSKH SSLDcVLRPT EGYLAVAVVK KANEGLTWNS DATA SEQUENCE LKGKKScHTA VDRTAGWNIP MGLIANQTGS cAFDEFFSQS cAPGADPKSR DATA SEQUENCE LcALcAGDDQ GLDKcVPNSK EKYYGYTGAF RcLAEDVGDV AFVKNDTVWE DATA SEQUENCE NTNGESTADW AKNLNREDFR LLcLDGTRKP VTEAQScHLA VAPNHAVVSL DATA SEQUENCE SERAAHVEQV LLHQQALFGE NGKNcPDKFc LFKSETKNLL FNDNTEcLAK DATA SEQUENCE LGGRPTYEEY LGTEYVTAIA NLKKcSTSPL LEAcAFLTR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 P HA 0.081 nan 4.420 nan 0.000 0.242 2 P C 0.622 177.920 177.300 -0.003 0.000 1.198 2 P CA 1.096 64.195 63.100 -0.002 0.000 0.756 2 P CB 0.077 31.776 31.700 -0.001 0.000 0.911 3 R N -2.315 118.183 120.500 -0.003 0.000 2.504 3 R HA 0.162 4.503 4.340 0.002 0.000 0.341 3 R C 1.141 177.440 176.300 -0.002 0.000 0.905 3 R CA -0.146 55.953 56.100 -0.003 0.000 1.133 3 R CB 0.228 30.527 30.300 -0.001 0.000 1.704 3 R HN -0.218 nan 8.270 nan 0.000 0.503 4 K N 1.754 122.151 120.400 -0.005 0.000 2.520 4 K HA 0.149 4.470 4.320 0.002 0.000 0.205 4 K C -0.544 176.047 176.600 -0.014 0.000 1.035 4 K CA 0.169 56.452 56.287 -0.007 0.000 1.188 4 K CB -0.144 32.350 32.500 -0.009 0.000 0.894 4 K HN 0.235 nan 8.250 nan 0.000 0.497 5 N N -1.661 117.031 118.700 -0.013 0.000 2.598 5 N HA 0.087 4.829 4.740 0.002 0.000 0.263 5 N C -1.538 173.966 175.510 -0.011 0.000 1.254 5 N CA -0.535 52.502 53.050 -0.020 0.000 0.863 5 N CB 1.606 40.079 38.487 -0.024 0.000 1.586 5 N HN -0.318 nan 8.380 nan 0.000 0.491 6 V N 1.846 121.754 119.914 -0.011 0.000 2.398 6 V HA 0.521 4.642 4.120 0.002 0.000 0.286 6 V C 0.144 176.257 176.094 0.032 0.000 1.026 6 V CA -0.706 61.604 62.300 0.016 0.000 0.868 6 V CB 1.025 32.888 31.823 0.065 0.000 0.982 6 V HN 0.566 nan 8.190 nan 0.000 0.443 7 R N 4.209 124.722 120.500 0.021 0.000 2.229 7 R HA 0.311 4.652 4.340 0.002 0.000 0.332 7 R C -0.792 175.536 176.300 0.048 0.000 0.989 7 R CA -0.342 55.783 56.100 0.042 0.000 0.842 7 R CB 1.337 31.647 30.300 0.018 0.000 1.119 7 R HN 0.697 nan 8.270 nan 0.000 0.456 8 W N 4.310 125.604 121.300 -0.010 0.000 2.365 8 W HA 0.273 4.934 4.660 0.002 0.000 0.316 8 W C -0.482 176.061 176.519 0.041 0.000 1.164 8 W CA -1.060 56.303 57.345 0.031 0.000 1.204 8 W CB 1.598 31.098 29.460 0.067 0.000 1.213 8 W HN 0.464 nan 8.180 nan 0.000 0.539 9 c N 5.777 124.337 118.600 -0.065 0.000 2.347 9 c HA 0.559 5.130 4.570 0.002 0.000 0.353 9 c C 0.636 174.867 174.090 0.236 0.000 1.273 9 c CA 0.113 56.480 56.329 0.063 0.000 1.861 9 c CB -0.371 42.101 42.510 -0.064 0.000 2.420 9 c HN 0.597 nan 8.230 nan 0.000 0.542 10 T N 3.473 118.165 114.554 0.231 0.000 2.885 10 T HA 0.546 4.897 4.350 0.002 0.000 0.285 10 T C 0.179 174.959 174.700 0.132 0.000 1.019 10 T CA -0.703 61.533 62.100 0.226 0.000 1.010 10 T CB 1.237 70.275 68.868 0.284 0.000 1.022 10 T HN 0.797 nan 8.240 nan 0.000 0.466 11 I N -0.176 120.456 120.570 0.103 0.000 3.936 11 I HA 0.490 4.661 4.170 0.002 0.000 0.330 11 I C 0.015 176.140 176.117 0.014 0.000 1.509 11 I CA -0.624 60.698 61.300 0.037 0.000 1.126 11 I CB -0.100 37.910 38.000 0.018 0.000 1.115 11 I HN 0.743 nan 8.210 nan 0.000 0.424 12 S N -0.922 114.811 115.700 0.055 0.000 2.567 12 S HA 0.296 4.767 4.470 0.002 0.000 0.270 12 S C 0.225 174.888 174.600 0.104 0.000 1.152 12 S CA -0.607 57.620 58.200 0.045 0.000 0.835 12 S CB 1.859 65.090 63.200 0.052 0.000 1.115 12 S HN 0.079 nan 8.310 nan 0.000 0.459 13 Q N 0.664 120.514 119.800 0.083 0.000 2.050 13 Q HA 0.080 4.422 4.340 0.002 0.000 0.202 13 Q C -0.990 175.150 176.000 0.234 0.000 0.980 13 Q CA 2.176 58.072 55.803 0.154 0.000 0.840 13 Q CB -1.870 26.921 28.738 0.089 0.000 0.898 13 Q HN 0.661 nan 8.270 nan 0.000 0.424 14 P HA -0.116 nan 4.420 nan 0.000 0.217 14 P C 0.986 178.367 177.300 0.136 0.000 1.150 14 P CA 1.306 64.486 63.100 0.133 0.000 0.832 14 P CB -0.030 31.726 31.700 0.092 0.000 0.787 15 E N -1.626 118.659 120.200 0.141 0.000 2.077 15 E HA -0.207 4.144 4.350 0.002 0.000 0.193 15 E C 1.796 178.491 176.600 0.158 0.000 0.989 15 E CA 0.921 57.392 56.400 0.119 0.000 0.800 15 E CB -0.549 29.226 29.700 0.125 0.000 0.746 15 E HN 0.146 nan 8.360 nan 0.000 0.452 16 W N 0.340 121.652 121.300 0.020 0.000 2.358 16 W HA -0.172 4.490 4.660 0.003 0.000 0.303 16 W C 1.665 178.201 176.519 0.027 0.000 1.208 16 W CA 0.824 58.169 57.345 -0.001 0.000 1.274 16 W CB -0.229 29.258 29.460 0.045 0.000 1.138 16 W HN 0.153 nan 8.180 nan 0.000 0.515 17 L N 1.106 122.454 121.223 0.208 0.000 2.093 17 L HA -0.148 4.194 4.340 0.002 0.000 0.208 17 L C 2.490 179.361 176.870 0.003 0.000 1.085 17 L CA 1.906 56.793 54.840 0.077 0.000 0.755 17 L CB -1.546 40.595 42.059 0.137 0.000 0.904 17 L HN 0.004 nan 8.230 nan 0.000 0.435 18 K N -1.311 119.113 120.400 0.040 0.000 2.025 18 K HA -0.215 4.106 4.320 0.002 0.000 0.207 18 K C 2.440 179.074 176.600 0.056 0.000 1.049 18 K CA 1.612 57.941 56.287 0.070 0.000 0.933 18 K CB -0.398 32.133 32.500 0.053 0.000 0.714 18 K HN 0.428 nan 8.250 nan 0.000 0.438 19 c N 1.242 119.823 118.600 -0.032 0.000 2.398 19 c HA -0.154 4.418 4.570 0.002 0.000 0.276 19 c C 2.652 176.646 174.090 -0.160 0.000 1.222 19 c CA 1.080 57.376 56.329 -0.055 0.000 1.746 19 c CB -1.172 41.227 42.510 -0.186 0.000 2.039 19 c HN 0.526 nan 8.230 nan 0.000 0.470 20 H N 0.259 119.188 119.070 -0.234 0.000 2.389 20 H HA -0.011 4.546 4.556 0.002 0.000 0.299 20 H C 2.509 177.732 175.328 -0.174 0.000 1.081 20 H CA 1.410 57.290 56.048 -0.281 0.000 1.345 20 H CB -0.382 29.085 29.762 -0.492 0.000 1.393 20 H HN 0.592 nan 8.280 nan 0.000 0.520 21 R N -0.570 119.888 120.500 -0.070 0.000 2.120 21 R HA -0.167 4.174 4.340 0.002 0.000 0.234 21 R C 2.212 178.286 176.300 -0.376 0.000 1.123 21 R CA 1.047 57.030 56.100 -0.194 0.000 0.975 21 R CB -0.186 30.028 30.300 -0.144 0.000 0.866 21 R HN 0.332 nan 8.270 nan 0.000 0.446 22 W N 2.193 123.181 121.300 -0.520 0.000 2.441 22 W HA -0.129 4.532 4.660 0.002 0.000 0.302 22 W C 2.178 178.507 176.519 -0.317 0.000 1.191 22 W CA 1.161 58.149 57.345 -0.596 0.000 1.327 22 W CB -0.668 28.666 29.460 -0.211 0.000 1.128 22 W HN 0.072 nan 8.180 nan 0.000 0.522 23 Q N -1.166 118.550 119.800 -0.140 0.000 2.181 23 Q HA -0.273 4.068 4.340 0.002 0.000 0.205 23 Q C 2.184 178.133 176.000 -0.085 0.000 0.980 23 Q CA 2.115 57.796 55.803 -0.204 0.000 0.862 23 Q CB -1.105 27.568 28.738 -0.110 0.000 0.905 23 Q HN 0.367 nan 8.270 nan 0.000 0.429 24 W N 1.323 122.496 121.300 -0.212 0.000 2.379 24 W HA -0.050 4.611 4.660 0.003 0.000 0.307 24 W C 1.922 178.339 176.519 -0.170 0.000 1.200 24 W CA 1.524 58.763 57.345 -0.178 0.000 1.297 24 W CB 0.081 29.430 29.460 -0.184 0.000 1.140 24 W HN 0.024 nan 8.180 nan 0.000 0.507 25 R N -0.495 119.995 120.500 -0.017 0.000 2.307 25 R HA -0.080 4.261 4.340 0.002 0.000 0.199 25 R C 1.965 178.255 176.300 -0.017 0.000 1.000 25 R CA 0.546 56.594 56.100 -0.088 0.000 1.023 25 R CB -0.286 29.877 30.300 -0.229 0.000 0.908 25 R HN 0.212 nan 8.270 nan 0.000 0.473 26 M N 0.528 120.081 119.600 -0.079 0.000 2.134 26 M HA -0.053 4.428 4.480 0.002 0.000 0.262 26 M C 1.890 178.134 176.300 -0.094 0.000 1.076 26 M CA 1.589 56.853 55.300 -0.059 0.000 1.143 26 M CB -0.413 32.055 32.600 -0.220 0.000 1.346 26 M HN -0.242 nan 8.290 nan 0.000 0.421 27 K N 0.537 120.842 120.400 -0.159 0.000 2.097 27 K HA -0.110 4.211 4.320 0.002 0.000 0.206 27 K C 1.801 178.306 176.600 -0.158 0.000 1.049 27 K CA 1.226 57.419 56.287 -0.156 0.000 0.933 27 K CB -0.255 32.136 32.500 -0.180 0.000 0.717 27 K HN 0.025 nan 8.250 nan 0.000 0.442 28 K N 0.301 120.570 120.400 -0.217 0.000 2.160 28 K HA -0.116 4.206 4.320 0.002 0.000 0.206 28 K C 1.699 178.241 176.600 -0.097 0.000 1.047 28 K CA 0.763 56.932 56.287 -0.197 0.000 0.930 28 K CB -0.371 31.973 32.500 -0.260 0.000 0.720 28 K HN 0.198 nan 8.250 nan 0.000 0.450 29 L N 0.231 121.422 121.223 -0.053 0.000 2.567 29 L HA 0.112 4.454 4.340 0.002 0.000 0.225 29 L C -0.136 176.712 176.870 -0.036 0.000 1.119 29 L CA 0.922 55.749 54.840 -0.020 0.000 0.871 29 L CB -0.935 41.143 42.059 0.032 0.000 1.036 29 L HN 0.384 nan 8.230 nan 0.000 0.459 30 G N 1.646 110.412 108.800 -0.056 0.000 2.392 30 G HA2 -0.054 3.908 3.960 0.002 0.000 0.256 30 G HA3 -0.054 3.908 3.960 0.002 0.000 0.256 30 G C -0.024 174.849 174.900 -0.044 0.000 0.920 30 G CA 0.443 45.510 45.100 -0.054 0.000 1.316 30 G HN 0.879 nan 8.290 nan 0.000 0.416 31 A N 3.711 126.499 122.820 -0.053 0.000 2.583 31 A HA 0.994 5.316 4.320 0.002 0.000 0.289 31 A C -2.589 174.957 177.584 -0.064 0.000 1.151 31 A CA -1.118 50.889 52.037 -0.049 0.000 0.695 31 A CB 1.400 20.375 19.000 -0.043 0.000 1.290 31 A HN 0.577 nan 8.150 nan 0.000 0.419 32 P HA 0.064 nan 4.420 nan 0.000 0.250 32 P C 0.498 177.742 177.300 -0.093 0.000 1.161 32 P CA 0.715 63.781 63.100 -0.057 0.000 0.863 32 P CB -0.301 31.377 31.700 -0.037 0.000 0.827 33 S N 4.216 119.863 115.700 -0.089 0.000 2.593 33 S HA -0.048 4.424 4.470 0.002 0.000 0.303 33 S C 0.216 174.734 174.600 -0.137 0.000 1.267 33 S CA -0.131 58.002 58.200 -0.111 0.000 1.047 33 S CB -0.158 62.997 63.200 -0.076 0.000 0.777 33 S HN 0.340 nan 8.310 nan 0.000 0.498 34 I N 3.082 123.533 120.570 -0.198 0.000 2.330 34 I HA 0.230 4.401 4.170 0.002 0.000 0.289 34 I C 0.339 176.386 176.117 -0.116 0.000 1.001 34 I CA -0.343 60.821 61.300 -0.228 0.000 1.193 34 I CB 1.602 39.298 38.000 -0.507 0.000 1.345 34 I HN 0.671 nan 8.210 nan 0.000 0.461 35 T N 5.142 119.673 114.554 -0.039 0.000 2.867 35 T HA 0.343 4.695 4.350 0.002 0.000 0.282 35 T C -0.538 174.184 174.700 0.037 0.000 1.000 35 T CA -0.275 61.834 62.100 0.015 0.000 1.042 35 T CB 0.892 69.783 68.868 0.037 0.000 0.973 35 T HN 0.518 nan 8.240 nan 0.000 0.465 36 c N 3.388 122.007 118.600 0.032 0.000 2.298 36 c HA 0.660 5.232 4.570 0.002 0.000 0.323 36 c C 0.195 174.413 174.090 0.214 0.000 1.284 36 c CA -0.950 55.391 56.329 0.020 0.000 1.577 36 c CB 0.027 42.248 42.510 -0.482 0.000 2.249 36 c HN 0.640 nan 8.230 nan 0.000 0.497 37 V N 4.286 124.332 119.914 0.220 0.000 2.483 37 V HA 0.489 4.610 4.120 0.002 0.000 0.295 37 V C 0.338 176.565 176.094 0.220 0.000 1.035 37 V CA -0.538 61.883 62.300 0.201 0.000 0.896 37 V CB 1.368 33.254 31.823 0.105 0.000 0.986 37 V HN 0.809 nan 8.190 nan 0.000 0.447 38 R N 2.785 123.369 120.500 0.141 0.000 2.457 38 R HA 0.728 5.069 4.340 0.002 0.000 0.284 38 R C -0.595 175.698 176.300 -0.011 0.000 1.024 38 R CA -0.584 55.522 56.100 0.009 0.000 1.025 38 R CB 1.080 31.239 30.300 -0.235 0.000 1.063 38 R HN 0.659 nan 8.270 nan 0.000 0.493 39 R N 0.448 120.935 120.500 -0.021 0.000 2.781 39 R HA 0.483 4.824 4.340 0.002 0.000 0.268 39 R C -0.898 175.373 176.300 -0.048 0.000 1.047 39 R CA -0.013 56.069 56.100 -0.029 0.000 0.925 39 R CB 1.503 31.798 30.300 -0.009 0.000 1.246 39 R HN 0.630 nan 8.270 nan 0.000 0.456 40 A N -0.693 122.094 122.820 -0.055 0.000 2.340 40 A HA 0.441 4.763 4.320 0.002 0.000 0.213 40 A C -0.657 176.873 177.584 -0.090 0.000 1.299 40 A CA 0.321 52.313 52.037 -0.074 0.000 0.994 40 A CB 0.370 19.325 19.000 -0.076 0.000 1.132 40 A HN 0.372 nan 8.150 nan 0.000 0.519 41 S N -1.444 114.212 115.700 -0.074 0.000 2.588 41 S HA 0.421 4.893 4.470 0.002 0.000 0.275 41 S C 0.907 175.474 174.600 -0.054 0.000 1.130 41 S CA -0.143 58.007 58.200 -0.084 0.000 0.855 41 S CB 1.739 64.893 63.200 -0.076 0.000 1.116 41 S HN 0.130 nan 8.310 nan 0.000 0.472 42 V N 1.205 121.095 119.914 -0.041 0.000 2.343 42 V HA -0.134 3.988 4.120 0.002 0.000 0.247 42 V C 2.234 178.292 176.094 -0.061 0.000 1.051 42 V CA 1.373 63.661 62.300 -0.020 0.000 1.036 42 V CB -0.811 31.023 31.823 0.017 0.000 0.654 42 V HN 0.716 nan 8.190 nan 0.000 0.451 43 L N 0.405 121.586 121.223 -0.072 0.000 1.990 43 L HA -0.224 4.117 4.340 0.002 0.000 0.213 43 L C 2.617 179.427 176.870 -0.100 0.000 1.072 43 L CA 2.034 56.809 54.840 -0.108 0.000 0.755 43 L CB -1.407 40.612 42.059 -0.067 0.000 0.889 43 L HN 0.454 nan 8.230 nan 0.000 0.432 44 E N -1.583 118.582 120.200 -0.059 0.000 2.187 44 E HA -0.292 4.059 4.350 0.002 0.000 0.199 44 E C 2.215 178.786 176.600 -0.048 0.000 1.004 44 E CA 1.728 58.103 56.400 -0.042 0.000 0.813 44 E CB -0.104 29.574 29.700 -0.035 0.000 0.736 44 E HN 0.573 nan 8.360 nan 0.000 0.468 45 c N -0.375 118.188 118.600 -0.062 0.000 2.492 45 c HA -0.007 4.565 4.570 0.002 0.000 0.279 45 c C 2.511 176.540 174.090 -0.101 0.000 1.335 45 c CA -0.214 56.074 56.329 -0.068 0.000 1.734 45 c CB -0.588 41.888 42.510 -0.058 0.000 2.027 45 c HN 0.359 nan 8.230 nan 0.000 0.496 46 I N 1.317 121.797 120.570 -0.150 0.000 2.099 46 I HA -0.232 3.939 4.170 0.002 0.000 0.239 46 I C 2.749 178.765 176.117 -0.167 0.000 1.066 46 I CA 1.892 63.052 61.300 -0.233 0.000 1.324 46 I CB -0.429 37.305 38.000 -0.445 0.000 1.037 46 I HN 0.286 nan 8.210 nan 0.000 0.401 47 R N 1.186 121.611 120.500 -0.125 0.000 2.083 47 R HA -0.205 4.136 4.340 0.002 0.000 0.237 47 R C 2.280 178.606 176.300 0.043 0.000 1.137 47 R CA 1.901 58.048 56.100 0.078 0.000 0.951 47 R CB -0.613 29.753 30.300 0.111 0.000 0.851 47 R HN 0.328 nan 8.270 nan 0.000 0.434 48 A N 1.088 123.905 122.820 -0.004 0.000 1.892 48 A HA -0.196 4.126 4.320 0.002 0.000 0.218 48 A C 2.272 179.845 177.584 -0.018 0.000 1.188 48 A CA 1.963 53.994 52.037 -0.010 0.000 0.631 48 A CB -0.709 18.277 19.000 -0.024 0.000 0.822 48 A HN 0.453 nan 8.150 nan 0.000 0.447 49 I N -0.489 120.057 120.570 -0.040 0.000 2.113 49 I HA -0.248 3.924 4.170 0.002 0.000 0.238 49 I C 2.931 179.037 176.117 -0.018 0.000 1.070 49 I CA 1.961 63.230 61.300 -0.052 0.000 1.332 49 I CB -0.644 37.303 38.000 -0.088 0.000 1.044 49 I HN 0.544 nan 8.210 nan 0.000 0.402 50 T N -0.799 113.766 114.554 0.018 0.000 2.849 50 T HA -0.219 4.133 4.350 0.002 0.000 0.270 50 T C 1.339 176.055 174.700 0.025 0.000 1.066 50 T CA 1.457 63.583 62.100 0.043 0.000 1.130 50 T CB -0.441 68.502 68.868 0.124 0.000 0.864 50 T HN 0.407 nan 8.240 nan 0.000 0.481 51 E N 0.835 121.050 120.200 0.024 0.000 2.368 51 E HA 0.144 4.495 4.350 0.002 0.000 0.188 51 E C 0.093 176.693 176.600 0.000 0.000 1.061 51 E CA -0.288 56.120 56.400 0.012 0.000 0.933 51 E CB 0.000 29.710 29.700 0.017 0.000 1.091 51 E HN 0.534 nan 8.360 nan 0.000 0.458 52 K N -0.137 120.260 120.400 -0.006 0.000 2.975 52 K HA -0.284 4.037 4.320 0.002 0.000 0.257 52 K C 0.695 177.289 176.600 -0.010 0.000 1.005 52 K CA 0.732 57.013 56.287 -0.011 0.000 0.738 52 K CB -0.970 31.525 32.500 -0.009 0.000 1.236 52 K HN 0.058 nan 8.250 nan 0.000 0.483 53 K N -0.163 120.231 120.400 -0.010 0.000 2.361 53 K HA 0.196 4.517 4.320 0.002 0.000 0.194 53 K C 0.290 176.885 176.600 -0.010 0.000 1.032 53 K CA 0.716 57.000 56.287 -0.005 0.000 1.048 53 K CB 0.840 33.340 32.500 -0.001 0.000 0.842 53 K HN 0.412 nan 8.250 nan 0.000 0.526 54 A N -0.229 122.573 122.820 -0.029 0.000 2.610 54 A HA 0.400 4.721 4.320 0.002 0.000 0.291 54 A C -1.196 176.337 177.584 -0.085 0.000 1.086 54 A CA -0.741 51.264 52.037 -0.054 0.000 0.677 54 A CB 0.993 19.951 19.000 -0.070 0.000 1.278 54 A HN 0.059 nan 8.150 nan 0.000 0.414 55 D N -0.430 119.893 120.400 -0.128 0.000 2.489 55 D HA 0.449 5.091 4.640 0.002 0.000 0.231 55 D C 0.387 176.532 176.300 -0.257 0.000 1.114 55 D CA 1.212 55.126 54.000 -0.144 0.000 0.842 55 D CB 1.180 41.925 40.800 -0.091 0.000 1.133 55 D HN 0.920 nan 8.370 nan 0.000 0.506 56 A N 0.376 122.917 122.820 -0.465 0.000 2.594 56 A HA 0.671 4.993 4.320 0.002 0.000 0.295 56 A C -1.568 175.331 177.584 -1.142 0.000 1.071 56 A CA -0.653 50.898 52.037 -0.810 0.000 0.685 56 A CB 2.344 20.666 19.000 -1.129 0.000 1.285 56 A HN -0.055 nan 8.150 nan 0.000 0.405 57 V N 0.574 120.035 119.914 -0.755 0.000 3.036 57 V HA 0.563 4.685 4.120 0.002 0.000 0.288 57 V C -0.745 175.370 176.094 0.035 0.000 1.407 57 V CA -0.302 61.792 62.300 -0.344 0.000 0.983 57 V CB 2.623 34.337 31.823 -0.182 0.000 1.128 57 V HN 1.134 nan 8.190 nan 0.000 0.439 58 T N 6.920 121.658 114.554 0.306 0.000 2.771 58 T HA 0.664 5.015 4.350 0.002 0.000 0.291 58 T C -0.388 174.458 174.700 0.243 0.000 0.954 58 T CA -0.108 62.219 62.100 0.378 0.000 1.045 58 T CB 0.536 69.725 68.868 0.535 0.000 0.917 58 T HN 0.444 nan 8.240 nan 0.000 0.484 59 L N 2.247 123.583 121.223 0.189 0.000 2.341 59 L HA 0.521 4.863 4.340 0.002 0.000 0.267 59 L C 0.144 176.991 176.870 -0.038 0.000 1.009 59 L CA -1.253 53.633 54.840 0.077 0.000 0.819 59 L CB 2.058 44.145 42.059 0.046 0.000 1.323 59 L HN 0.564 nan 8.230 nan 0.000 0.425 60 D N 0.585 120.842 120.400 -0.238 0.000 2.357 60 D HA 0.168 4.809 4.640 0.002 0.000 0.242 60 D C 1.238 177.535 176.300 -0.005 0.000 1.153 60 D CA 0.489 54.166 54.000 -0.537 0.000 0.918 60 D CB 1.813 42.403 40.800 -0.350 0.000 1.181 60 D HN 0.589 nan 8.370 nan 0.000 0.435 61 G N 1.728 110.652 108.800 0.206 0.000 2.513 61 G HA2 -0.259 3.703 3.960 0.002 0.000 0.219 61 G HA3 -0.259 3.703 3.960 0.002 0.000 0.219 61 G C 1.383 176.505 174.900 0.370 0.000 1.160 61 G CA 0.840 46.181 45.100 0.402 0.000 0.767 61 G HN 0.630 nan 8.290 nan 0.000 0.571 62 G N -0.279 108.717 108.800 0.326 0.000 2.471 62 G HA2 -0.084 3.877 3.960 0.002 0.000 0.219 62 G HA3 -0.084 3.877 3.960 0.002 0.000 0.219 62 G C 1.696 176.725 174.900 0.214 0.000 1.125 62 G CA 0.870 46.113 45.100 0.239 0.000 0.775 62 G HN 0.315 nan 8.290 nan 0.000 0.548 63 M N 0.006 119.701 119.600 0.157 0.000 2.476 63 M HA 0.204 4.686 4.480 0.002 0.000 0.262 63 M C 2.553 178.913 176.300 0.100 0.000 1.111 63 M CA 0.287 55.649 55.300 0.102 0.000 1.127 63 M CB -0.057 32.569 32.600 0.043 0.000 1.376 63 M HN 0.095 nan 8.290 nan 0.000 0.465 64 V N 0.343 120.344 119.914 0.145 0.000 2.358 64 V HA -0.265 3.856 4.120 0.002 0.000 0.246 64 V C 2.190 178.378 176.094 0.157 0.000 1.047 64 V CA 1.602 63.980 62.300 0.130 0.000 1.035 64 V CB -0.694 31.236 31.823 0.179 0.000 0.658 64 V HN 0.356 nan 8.190 nan 0.000 0.452 65 F N 1.529 121.513 119.950 0.057 0.000 2.051 65 F HA -0.222 4.306 4.527 0.002 0.000 0.296 65 F C 2.378 178.195 175.800 0.028 0.000 1.122 65 F CA 2.414 60.431 58.000 0.028 0.000 1.201 65 F CB -0.356 38.628 39.000 -0.026 0.000 0.978 65 F HN 0.155 nan 8.300 nan 0.000 0.472 66 E N 0.312 120.585 120.200 0.121 0.000 2.160 66 E HA -0.176 4.176 4.350 0.002 0.000 0.195 66 E C 2.068 178.628 176.600 -0.065 0.000 0.991 66 E CA 1.312 57.706 56.400 -0.010 0.000 0.810 66 E CB -0.412 29.350 29.700 0.104 0.000 0.742 66 E HN 0.493 nan 8.360 nan 0.000 0.466 67 A N -0.507 122.274 122.820 -0.064 0.000 2.067 67 A HA 0.082 4.403 4.320 0.002 0.000 0.217 67 A C 2.191 179.768 177.584 -0.013 0.000 1.156 67 A CA 1.164 53.148 52.037 -0.087 0.000 0.683 67 A CB -0.429 18.515 19.000 -0.094 0.000 0.808 67 A HN 0.343 nan 8.150 nan 0.000 0.455 68 G N -0.887 107.873 108.800 -0.066 0.000 2.777 68 G HA2 0.079 4.040 3.960 0.002 0.000 0.211 68 G HA3 0.079 4.040 3.960 0.002 0.000 0.211 68 G C 0.738 175.576 174.900 -0.102 0.000 1.149 68 G CA -0.439 44.619 45.100 -0.070 0.000 0.785 68 G HN 0.244 nan 8.290 nan 0.000 0.536 69 R N 1.183 121.598 120.500 -0.141 0.000 2.590 69 R HA 0.083 4.425 4.340 0.002 0.000 0.274 69 R C 0.738 177.001 176.300 -0.061 0.000 1.061 69 R CA -0.462 55.552 56.100 -0.144 0.000 1.081 69 R CB 0.518 30.713 30.300 -0.175 0.000 0.984 69 R HN 0.048 nan 8.270 nan 0.000 0.448 70 D N 3.498 123.845 120.400 -0.090 0.000 2.339 70 D HA -0.223 4.419 4.640 0.002 0.000 0.189 70 D C -0.724 175.485 176.300 -0.153 0.000 1.022 70 D CA 2.004 55.946 54.000 -0.097 0.000 0.884 70 D CB -0.698 40.048 40.800 -0.091 0.000 0.916 70 D HN 0.476 nan 8.370 nan 0.000 0.453 71 P HA -0.172 nan 4.420 nan 0.000 0.216 71 P C 1.261 178.249 177.300 -0.521 0.000 1.157 71 P CA 1.647 64.462 63.100 -0.474 0.000 0.880 71 P CB -0.314 30.933 31.700 -0.755 0.000 0.791 72 Y N -1.448 118.818 120.300 -0.057 0.000 2.441 72 Y HA 0.276 4.827 4.550 0.002 0.000 0.288 72 Y C 1.132 176.997 175.900 -0.058 0.000 1.118 72 Y CA -0.290 57.778 58.100 -0.054 0.000 1.215 72 Y CB -0.712 37.716 38.460 -0.054 0.000 1.118 72 Y HN -0.234 nan 8.280 nan 0.000 0.547 73 K N 1.362 121.812 120.400 0.083 0.000 3.689 73 K HA -0.183 4.138 4.320 0.002 0.000 0.276 73 K C -0.928 175.684 176.600 0.020 0.000 0.932 73 K CA 0.044 56.342 56.287 0.020 0.000 0.758 73 K CB -1.425 31.066 32.500 -0.014 0.000 1.500 73 K HN 0.305 nan 8.250 nan 0.000 0.448 74 L N 0.754 121.991 121.223 0.023 0.000 2.358 74 L HA 0.575 4.917 4.340 0.002 0.000 0.268 74 L C 0.467 177.322 176.870 -0.025 0.000 1.032 74 L CA -0.784 54.051 54.840 -0.008 0.000 0.805 74 L CB 1.570 43.615 42.059 -0.023 0.000 1.253 74 L HN 0.367 nan 8.230 nan 0.000 0.452 75 R N 0.957 121.433 120.500 -0.040 0.000 2.651 75 R HA 0.517 4.859 4.340 0.002 0.000 0.278 75 R C -2.978 173.273 176.300 -0.080 0.000 1.010 75 R CA -1.802 54.268 56.100 -0.051 0.000 0.896 75 R CB 1.706 31.979 30.300 -0.046 0.000 1.211 75 R HN 0.164 nan 8.270 nan 0.000 0.456 76 P HA -0.034 nan 4.420 nan 0.000 0.271 76 P C 0.612 177.813 177.300 -0.165 0.000 1.233 76 P CA -0.327 62.645 63.100 -0.214 0.000 0.764 76 P CB 1.468 32.854 31.700 -0.524 0.000 0.825 77 V N 1.196 121.056 119.914 -0.090 0.000 3.379 77 V HA 0.592 4.714 4.120 0.002 0.000 0.249 77 V C 0.494 176.583 176.094 -0.009 0.000 1.184 77 V CA 0.724 62.990 62.300 -0.056 0.000 1.106 77 V CB -0.204 31.622 31.823 0.005 0.000 0.826 77 V HN 0.550 nan 8.190 nan 0.000 0.465 78 A N 0.108 122.976 122.820 0.080 0.000 2.488 78 A HA 0.936 5.257 4.320 0.002 0.000 0.298 78 A C -0.480 177.276 177.584 0.287 0.000 1.044 78 A CA -0.042 52.134 52.037 0.232 0.000 0.693 78 A CB 1.575 20.794 19.000 0.365 0.000 1.272 78 A HN 1.363 nan 8.150 nan 0.000 0.402 79 A N 1.517 124.566 122.820 0.381 0.000 2.324 79 A HA 0.713 5.035 4.320 0.002 0.000 0.330 79 A C -0.132 177.682 177.584 0.384 0.000 1.165 79 A CA -0.455 51.826 52.037 0.407 0.000 0.813 79 A CB 0.534 19.842 19.000 0.513 0.000 1.197 79 A HN 0.831 nan 8.150 nan 0.000 0.484 80 E N 0.754 121.116 120.200 0.270 0.000 2.354 80 E HA 0.368 4.719 4.350 0.002 0.000 0.269 80 E C -0.916 175.455 176.600 -0.381 0.000 1.036 80 E CA 0.138 56.542 56.400 0.008 0.000 0.876 80 E CB 0.758 30.490 29.700 0.054 0.000 1.009 80 E HN 0.545 nan 8.360 nan 0.000 0.416 81 I N 3.922 124.238 120.570 -0.423 0.000 2.377 81 I HA 0.224 4.396 4.170 0.002 0.000 0.293 81 I C -0.613 175.259 176.117 -0.408 0.000 0.987 81 I CA -0.526 60.526 61.300 -0.412 0.000 1.185 81 I CB 0.442 38.308 38.000 -0.223 0.000 1.341 81 I HN 0.466 nan 8.210 nan 0.000 0.455 82 Y N 3.253 123.429 120.300 -0.207 0.000 2.943 82 Y HA 0.799 5.350 4.550 0.003 0.000 0.335 82 Y C 1.212 176.978 175.900 -0.223 0.000 1.266 82 Y CA -0.782 57.162 58.100 -0.260 0.000 1.123 82 Y CB -0.452 37.841 38.460 -0.279 0.000 1.406 82 Y HN 0.710 nan 8.280 nan 0.000 0.707 83 G N -0.046 108.741 108.800 -0.022 0.000 2.528 83 G HA2 -0.119 3.842 3.960 0.002 0.000 0.262 83 G HA3 -0.119 3.842 3.960 0.002 0.000 0.262 83 G C -0.544 174.303 174.900 -0.089 0.000 1.200 83 G CA -0.003 45.055 45.100 -0.070 0.000 0.951 83 G HN 0.814 nan 8.290 nan 0.000 0.566 84 T N -0.308 114.204 114.554 -0.070 0.000 2.907 84 T HA 0.647 4.999 4.350 0.002 0.000 0.290 84 T C 1.050 175.713 174.700 -0.062 0.000 1.066 84 T CA 0.080 62.137 62.100 -0.071 0.000 1.012 84 T CB 2.070 70.904 68.868 -0.056 0.000 1.184 84 T HN 0.708 nan 8.240 nan 0.000 0.522 85 K N 0.820 121.184 120.400 -0.060 0.000 2.211 85 K HA -0.157 4.165 4.320 0.002 0.000 0.204 85 K C 1.483 178.064 176.600 -0.032 0.000 1.047 85 K CA 1.574 57.832 56.287 -0.048 0.000 0.935 85 K CB 0.067 32.541 32.500 -0.042 0.000 0.728 85 K HN 0.730 nan 8.250 nan 0.000 0.452 86 E N -1.031 119.153 120.200 -0.027 0.000 2.307 86 E HA -0.006 4.346 4.350 0.002 0.000 0.195 86 E C 0.321 176.913 176.600 -0.014 0.000 0.975 86 E CA 0.202 56.591 56.400 -0.017 0.000 0.878 86 E CB 0.232 29.924 29.700 -0.015 0.000 0.845 86 E HN -0.042 nan 8.360 nan 0.000 0.488 87 S N 2.521 118.210 115.700 -0.017 0.000 2.112 87 S HA 0.338 4.809 4.470 0.002 0.000 0.151 87 S C -2.679 171.913 174.600 -0.013 0.000 1.723 87 S CA -1.376 56.820 58.200 -0.007 0.000 1.263 87 S CB 0.655 63.857 63.200 0.003 0.000 1.194 87 S HN -0.056 nan 8.310 nan 0.000 0.419 88 P HA 0.355 nan 4.420 nan 0.000 0.276 88 P C -1.128 176.158 177.300 -0.024 0.000 1.244 88 P CA -0.367 62.709 63.100 -0.040 0.000 0.801 88 P CB 0.571 32.240 31.700 -0.051 0.000 1.006 89 Q N -0.925 118.842 119.800 -0.054 0.000 2.416 89 Q HA 0.608 4.949 4.340 0.002 0.000 0.281 89 Q C -0.800 175.128 176.000 -0.120 0.000 1.067 89 Q CA -0.823 54.955 55.803 -0.041 0.000 0.809 89 Q CB 1.203 29.847 28.738 -0.156 0.000 1.418 89 Q HN 0.375 nan 8.270 nan 0.000 0.411 90 T N -2.040 112.488 114.554 -0.043 0.000 3.228 90 T HA 0.228 4.580 4.350 0.002 0.000 0.278 90 T C 0.006 174.676 174.700 -0.049 0.000 1.014 90 T CA -0.241 61.791 62.100 -0.113 0.000 0.904 90 T CB -0.495 68.316 68.868 -0.095 0.000 1.110 90 T HN 0.750 nan 8.240 nan 0.000 0.541 91 H N -0.527 118.461 119.070 -0.136 0.000 2.977 91 H HA 0.656 5.214 4.556 0.002 0.000 0.350 91 H C -1.526 173.751 175.328 -0.084 0.000 1.238 91 H CA -1.280 54.658 56.048 -0.183 0.000 1.124 91 H CB 1.224 30.801 29.762 -0.309 0.000 1.866 91 H HN 0.257 nan 8.280 nan 0.000 0.550 92 Y N -1.195 118.835 120.300 -0.451 0.000 2.744 92 Y HA 0.643 5.195 4.550 0.002 0.000 0.330 92 Y C -2.072 173.448 175.900 -0.632 0.000 1.263 92 Y CA -1.457 56.291 58.100 -0.586 0.000 1.065 92 Y CB 0.952 39.259 38.460 -0.256 0.000 1.306 92 Y HN 0.480 nan 8.280 nan 0.000 0.459 93 Y N 0.676 121.024 120.300 0.080 0.000 2.429 93 Y HA 0.774 5.325 4.550 0.002 0.000 0.342 93 Y C -0.084 175.897 175.900 0.135 0.000 1.004 93 Y CA -1.185 56.913 58.100 -0.004 0.000 1.075 93 Y CB 2.202 40.576 38.460 -0.143 0.000 1.214 93 Y HN 0.868 nan 8.280 nan 0.000 0.455 94 A N 2.996 125.992 122.820 0.294 0.000 2.252 94 A HA 0.691 5.012 4.320 0.002 0.000 0.309 94 A C -0.505 177.271 177.584 0.321 0.000 1.285 94 A CA -0.516 51.700 52.037 0.298 0.000 0.900 94 A CB -0.354 18.785 19.000 0.232 0.000 1.157 94 A HN 0.706 nan 8.150 nan 0.000 0.536 95 V N -0.550 119.536 119.914 0.287 0.000 3.046 95 V HA 0.955 5.077 4.120 0.002 0.000 0.316 95 V C 0.048 176.281 176.094 0.232 0.000 1.104 95 V CA -0.619 61.837 62.300 0.260 0.000 1.006 95 V CB 1.664 33.616 31.823 0.215 0.000 1.058 95 V HN 1.450 nan 8.190 nan 0.000 0.440 96 A N 2.321 125.244 122.820 0.172 0.000 2.293 96 A HA 0.752 5.073 4.320 0.002 0.000 0.312 96 A C -0.587 176.995 177.584 -0.002 0.000 1.309 96 A CA -0.569 51.480 52.037 0.020 0.000 0.839 96 A CB 0.983 19.993 19.000 0.017 0.000 1.155 96 A HN 1.282 nan 8.150 nan 0.000 0.501 97 V N 4.010 123.911 119.914 -0.020 0.000 2.509 97 V HA 0.571 4.693 4.120 0.002 0.000 0.284 97 V C -0.340 175.765 176.094 0.019 0.000 1.047 97 V CA 0.054 62.375 62.300 0.034 0.000 0.952 97 V CB 1.544 33.414 31.823 0.078 0.000 0.988 97 V HN 0.675 nan 8.190 nan 0.000 0.469 98 V N 5.709 125.659 119.914 0.060 0.000 2.962 98 V HA 0.447 4.569 4.120 0.002 0.000 0.313 98 V C -0.206 175.937 176.094 0.082 0.000 1.099 98 V CA -1.336 60.993 62.300 0.050 0.000 0.971 98 V CB 2.350 34.137 31.823 -0.059 0.000 1.028 98 V HN 0.780 nan 8.190 nan 0.000 0.430 99 K N 2.021 122.443 120.400 0.037 0.000 2.412 99 K HA 0.151 4.473 4.320 0.002 0.000 0.281 99 K C 0.081 176.585 176.600 -0.160 0.000 1.027 99 K CA 0.011 56.237 56.287 -0.102 0.000 0.989 99 K CB 0.468 32.894 32.500 -0.123 0.000 0.935 99 K HN 0.476 nan 8.250 nan 0.000 0.475 100 K N 1.266 121.547 120.400 -0.198 0.000 2.451 100 K HA -0.032 4.289 4.320 0.002 0.000 0.280 100 K C 0.769 177.273 176.600 -0.159 0.000 1.020 100 K CA 1.067 57.256 56.287 -0.163 0.000 1.008 100 K CB 0.370 32.779 32.500 -0.151 0.000 0.917 100 K HN 0.837 nan 8.250 nan 0.000 0.478 101 G N 1.968 110.681 108.800 -0.145 0.000 2.352 101 G HA2 -0.218 3.743 3.960 0.002 0.000 0.204 101 G HA3 -0.218 3.743 3.960 0.002 0.000 0.204 101 G C 0.048 174.873 174.900 -0.126 0.000 1.004 101 G CA 0.030 45.058 45.100 -0.120 0.000 0.648 101 G HN 0.636 nan 8.290 nan 0.000 0.491 102 S N 0.343 115.937 115.700 -0.177 0.000 2.617 102 S HA 0.442 4.914 4.470 0.002 0.000 0.255 102 S C 1.085 175.530 174.600 -0.257 0.000 1.318 102 S CA 0.434 58.510 58.200 -0.206 0.000 0.978 102 S CB 0.701 63.671 63.200 -0.384 0.000 0.961 102 S HN 0.439 nan 8.310 nan 0.000 0.582 103 N N -0.572 117.988 118.700 -0.235 0.000 2.266 103 N HA 0.156 4.897 4.740 0.002 0.000 0.217 103 N C -0.109 175.310 175.510 -0.152 0.000 1.211 103 N CA 0.039 52.993 53.050 -0.159 0.000 0.881 103 N CB 0.181 38.646 38.487 -0.038 0.000 1.153 103 N HN 0.587 nan 8.380 nan 0.000 0.489 104 F N 2.325 122.263 119.950 -0.020 0.000 2.589 104 F HA 0.249 4.777 4.527 0.002 0.000 0.352 104 F C 0.631 176.423 175.800 -0.013 0.000 1.168 104 F CA -0.316 57.673 58.000 -0.018 0.000 1.353 104 F CB 0.412 39.400 39.000 -0.021 0.000 1.116 104 F HN -0.217 nan 8.300 nan 0.000 0.608 105 Q N 1.989 121.916 119.800 0.211 0.000 2.712 105 Q HA 0.316 4.657 4.340 0.002 0.000 0.267 105 Q C 0.974 177.082 176.000 0.180 0.000 1.062 105 Q CA -0.968 54.911 55.803 0.127 0.000 0.888 105 Q CB 1.121 29.895 28.738 0.060 0.000 1.374 105 Q HN 0.783 nan 8.270 nan 0.000 0.498 106 L N 1.861 123.157 121.223 0.121 0.000 2.021 106 L HA -0.225 4.116 4.340 0.002 0.000 0.215 106 L C 1.387 178.225 176.870 -0.052 0.000 1.074 106 L CA 2.407 57.307 54.840 0.101 0.000 0.760 106 L CB -0.507 41.615 42.059 0.105 0.000 0.889 106 L HN 0.785 nan 8.230 nan 0.000 0.433 107 D N -1.387 118.952 120.400 -0.102 0.000 2.400 107 D HA -0.092 4.549 4.640 0.002 0.000 0.243 107 D C 0.699 176.899 176.300 -0.167 0.000 1.184 107 D CA 0.238 54.050 54.000 -0.314 0.000 0.853 107 D CB -0.063 40.706 40.800 -0.051 0.000 0.944 107 D HN 0.532 nan 8.370 nan 0.000 0.501 108 Q N -0.251 119.509 119.800 -0.067 0.000 1.989 108 Q HA 0.247 4.589 4.340 0.002 0.000 0.215 108 Q C 1.368 177.316 176.000 -0.087 0.000 0.809 108 Q CA -0.080 55.709 55.803 -0.023 0.000 1.024 108 Q CB 0.823 29.609 28.738 0.081 0.000 1.236 108 Q HN 0.171 nan 8.270 nan 0.000 0.429 109 L N 0.537 121.707 121.223 -0.088 0.000 2.478 109 L HA -0.005 4.336 4.340 0.002 0.000 0.223 109 L C 1.104 177.703 176.870 -0.452 0.000 1.140 109 L CA 0.589 55.351 54.840 -0.130 0.000 0.842 109 L CB 0.100 42.317 42.059 0.263 0.000 0.953 109 L HN 0.330 nan 8.230 nan 0.000 0.452 110 Q N 0.422 119.817 119.800 -0.676 0.000 2.269 110 Q HA 0.088 4.429 4.340 0.002 0.000 0.300 110 Q C 1.228 176.901 176.000 -0.545 0.000 1.070 110 Q CA 1.085 56.278 55.803 -1.016 0.000 0.957 110 Q CB 0.332 28.745 28.738 -0.542 0.000 1.131 110 Q HN 0.355 nan 8.270 nan 0.000 0.377 111 G N 2.950 111.446 108.800 -0.507 0.000 2.205 111 G HA2 -0.294 3.667 3.960 0.002 0.000 0.261 111 G HA3 -0.294 3.667 3.960 0.002 0.000 0.261 111 G C 0.214 175.033 174.900 -0.135 0.000 0.980 111 G CA 0.333 45.296 45.100 -0.227 0.000 0.632 111 G HN 0.582 nan 8.290 nan 0.000 0.533 112 R N 0.588 120.999 120.500 -0.147 0.000 2.783 112 R HA 0.554 4.896 4.340 0.002 0.000 0.276 112 R C 0.698 176.993 176.300 -0.008 0.000 1.223 112 R CA -0.158 55.858 56.100 -0.141 0.000 1.173 112 R CB -0.005 30.091 30.300 -0.341 0.000 1.157 112 R HN 0.467 nan 8.270 nan 0.000 0.600 113 N N -1.170 117.470 118.700 -0.101 0.000 2.400 113 N HA 0.295 5.037 4.740 0.002 0.000 0.288 113 N C -1.214 174.159 175.510 -0.228 0.000 1.024 113 N CA -0.266 52.728 53.050 -0.094 0.000 0.894 113 N CB 1.776 40.220 38.487 -0.071 0.000 1.173 113 N HN 0.230 nan 8.380 nan 0.000 0.487 114 S N 1.114 116.624 115.700 -0.318 0.000 2.568 114 S HA 0.579 5.050 4.470 0.002 0.000 0.302 114 S C -1.072 173.348 174.600 -0.300 0.000 1.082 114 S CA -0.495 57.408 58.200 -0.495 0.000 1.009 114 S CB 0.674 63.276 63.200 -0.998 0.000 1.069 114 S HN 0.596 nan 8.310 nan 0.000 0.500 115 c N 3.415 121.782 118.600 -0.389 0.000 2.381 115 c HA 0.611 5.182 4.570 0.002 0.000 0.328 115 c C -0.797 173.161 174.090 -0.220 0.000 1.190 115 c CA -0.727 55.472 56.329 -0.217 0.000 1.369 115 c CB -0.507 41.867 42.510 -0.226 0.000 2.029 115 c HN 0.976 nan 8.230 nan 0.000 0.448 116 H N -0.082 119.087 119.070 0.166 0.000 2.569 116 H HA 0.412 4.970 4.556 0.002 0.000 0.357 116 H C 1.393 176.797 175.328 0.126 0.000 1.153 116 H CA -0.070 56.116 56.048 0.230 0.000 1.193 116 H CB 1.362 31.292 29.762 0.281 0.000 1.602 116 H HN 0.631 nan 8.280 nan 0.000 0.523 117 T N -0.493 114.180 114.554 0.198 0.000 2.821 117 T HA 0.190 4.541 4.350 0.002 0.000 0.267 117 T C 0.985 175.618 174.700 -0.111 0.000 1.046 117 T CA 0.777 62.849 62.100 -0.046 0.000 1.139 117 T CB -0.120 68.634 68.868 -0.191 0.000 0.871 117 T HN 0.830 nan 8.240 nan 0.000 0.454 118 G N 0.246 109.069 108.800 0.039 0.000 2.340 118 G HA2 0.424 4.386 3.960 0.002 0.000 0.298 118 G HA3 0.424 4.386 3.960 0.002 0.000 0.298 118 G C -1.918 172.957 174.900 -0.040 0.000 1.498 118 G CA -0.819 44.304 45.100 0.038 0.000 0.847 118 G HN 0.436 nan 8.290 nan 0.000 0.594 119 L N 1.359 122.454 121.223 -0.212 0.000 2.410 119 L HA 0.537 4.879 4.340 0.002 0.000 0.273 119 L C 1.537 178.206 176.870 -0.336 0.000 1.152 119 L CA 2.132 56.613 54.840 -0.597 0.000 0.855 119 L CB 0.841 42.514 42.059 -0.644 0.000 1.129 119 L HN 2.306 nan 8.230 nan 0.000 0.463 120 G N 3.300 111.902 108.800 -0.331 0.000 2.179 120 G HA2 -0.272 3.690 3.960 0.002 0.000 0.260 120 G HA3 -0.272 3.690 3.960 0.002 0.000 0.260 120 G C 0.578 175.581 174.900 0.171 0.000 0.977 120 G CA 0.341 45.478 45.100 0.061 0.000 0.641 120 G HN 0.637 nan 8.290 nan 0.000 0.533 121 R N 0.517 121.127 120.500 0.184 0.000 2.459 121 R HA 0.583 4.925 4.340 0.002 0.000 0.281 121 R C 1.631 178.091 176.300 0.267 0.000 1.050 121 R CA 0.045 56.250 56.100 0.175 0.000 1.055 121 R CB 0.910 31.251 30.300 0.068 0.000 1.045 121 R HN 0.163 nan 8.270 nan 0.000 0.495 122 S N 1.871 117.745 115.700 0.290 0.000 2.414 122 S HA -0.311 4.160 4.470 0.002 0.000 0.225 122 S C 1.930 176.675 174.600 0.243 0.000 1.041 122 S CA 1.967 60.342 58.200 0.291 0.000 1.114 122 S CB -0.330 62.995 63.200 0.210 0.000 1.064 122 S HN 0.808 nan 8.310 nan 0.000 0.420 123 A N 1.145 124.163 122.820 0.330 0.000 1.898 123 A HA 0.150 4.472 4.320 0.002 0.000 0.216 123 A C 2.319 180.092 177.584 0.315 0.000 1.181 123 A CA 1.649 53.896 52.037 0.350 0.000 0.620 123 A CB -1.330 17.991 19.000 0.535 0.000 0.819 123 A HN 0.566 nan 8.150 nan 0.000 0.442 124 G N -3.096 105.881 108.800 0.294 0.000 2.598 124 G HA2 -0.035 3.926 3.960 0.002 0.000 0.215 124 G HA3 -0.035 3.926 3.960 0.002 0.000 0.215 124 G C 1.099 176.252 174.900 0.422 0.000 1.131 124 G CA 0.994 46.293 45.100 0.332 0.000 0.785 124 G HN 0.679 nan 8.290 nan 0.000 0.539 125 W N -0.838 120.500 121.300 0.062 0.000 5.371 125 W HA 0.014 4.675 4.660 0.002 0.000 0.169 125 W C 1.235 177.728 176.519 -0.042 0.000 1.184 125 W CA 0.221 57.547 57.345 -0.032 0.000 1.946 125 W CB -0.405 29.024 29.460 -0.052 0.000 0.602 125 W HN 0.038 nan 8.180 nan 0.000 1.086 126 N N 2.047 120.809 118.700 0.104 0.000 2.007 126 N HA -0.200 4.541 4.740 0.002 0.000 0.197 126 N C 1.548 177.023 175.510 -0.059 0.000 1.050 126 N CA 2.560 55.621 53.050 0.018 0.000 0.856 126 N CB -0.928 37.697 38.487 0.230 0.000 1.050 126 N HN 0.073 nan 8.380 nan 0.000 0.423 127 I N 1.400 121.987 120.570 0.028 0.000 2.118 127 I HA -0.175 3.997 4.170 0.002 0.000 0.241 127 I C -0.583 175.490 176.117 -0.072 0.000 1.070 127 I CA 1.370 62.677 61.300 0.012 0.000 1.327 127 I CB -2.642 35.393 38.000 0.057 0.000 1.034 127 I HN 0.085 nan 8.210 nan 0.000 0.405 128 P HA -0.159 nan 4.420 nan 0.000 0.212 128 P C 2.067 179.175 177.300 -0.320 0.000 1.178 128 P CA 1.467 64.382 63.100 -0.308 0.000 0.915 128 P CB -0.190 31.030 31.700 -0.800 0.000 0.788 129 M N -0.978 118.309 119.600 -0.522 0.000 2.143 129 M HA -0.111 4.371 4.480 0.002 0.000 0.258 129 M C 2.227 178.357 176.300 -0.284 0.000 1.071 129 M CA 2.176 57.155 55.300 -0.534 0.000 1.088 129 M CB -2.425 29.669 32.600 -0.844 0.000 1.360 129 M HN 0.039 nan 8.290 nan 0.000 0.404 130 G N 0.197 108.879 108.800 -0.197 0.000 2.453 130 G HA2 -0.170 3.791 3.960 0.002 0.000 0.215 130 G HA3 -0.170 3.791 3.960 0.002 0.000 0.215 130 G C 1.596 176.464 174.900 -0.054 0.000 1.201 130 G CA 0.707 45.754 45.100 -0.089 0.000 0.784 130 G HN 0.410 nan 8.290 nan 0.000 0.545 131 I N 0.655 121.209 120.570 -0.027 0.000 2.226 131 I HA -0.080 4.092 4.170 0.002 0.000 0.245 131 I C 2.321 178.487 176.117 0.082 0.000 1.100 131 I CA 0.880 62.205 61.300 0.041 0.000 1.374 131 I CB -0.062 37.990 38.000 0.086 0.000 1.057 131 I HN 0.068 nan 8.210 nan 0.000 0.413 132 L N 0.041 121.278 121.223 0.024 0.000 2.627 132 L HA 0.003 4.344 4.340 0.002 0.000 0.233 132 L C 2.277 179.097 176.870 -0.083 0.000 1.144 132 L CA 0.082 54.955 54.840 0.055 0.000 0.892 132 L CB -0.453 41.538 42.059 -0.113 0.000 1.039 132 L HN 0.194 nan 8.230 nan 0.000 0.442 133 R N 1.724 122.162 120.500 -0.103 0.000 2.091 133 R HA -0.129 4.212 4.340 0.002 0.000 0.238 133 R C -0.419 175.795 176.300 -0.144 0.000 1.136 133 R CA 1.626 57.665 56.100 -0.102 0.000 0.959 133 R CB -1.172 29.106 30.300 -0.037 0.000 0.856 133 R HN 0.199 nan 8.270 nan 0.000 0.437 134 P HA -0.171 nan 4.420 nan 0.000 0.216 134 P C 0.439 177.497 177.300 -0.404 0.000 1.150 134 P CA 1.553 64.406 63.100 -0.410 0.000 0.837 134 P CB -0.146 31.159 31.700 -0.660 0.000 0.786 135 Y N -1.237 118.991 120.300 -0.121 0.000 2.500 135 Y HA 0.169 4.720 4.550 0.002 0.000 0.270 135 Y C 2.554 178.331 175.900 -0.205 0.000 1.134 135 Y CA -0.085 57.962 58.100 -0.088 0.000 1.293 135 Y CB -0.998 37.466 38.460 0.007 0.000 1.063 135 Y HN -0.193 nan 8.280 nan 0.000 0.534 136 L N -0.897 120.181 121.223 -0.242 0.000 2.141 136 L HA -0.135 4.206 4.340 0.002 0.000 0.209 136 L C 1.239 178.109 176.870 -0.000 0.000 1.094 136 L CA 1.156 55.823 54.840 -0.289 0.000 0.763 136 L CB -0.308 41.570 42.059 -0.302 0.000 0.908 136 L HN 0.250 nan 8.230 nan 0.000 0.437 137 S N -0.687 115.041 115.700 0.046 0.000 3.667 137 S HA -0.206 4.265 4.470 0.002 0.000 0.405 137 S C -0.571 174.133 174.600 0.172 0.000 0.913 137 S CA 0.062 58.315 58.200 0.088 0.000 1.288 137 S CB -1.100 62.156 63.200 0.094 0.000 0.905 137 S HN 0.405 nan 8.310 nan 0.000 0.550 138 W N 3.095 124.364 121.300 -0.051 0.000 2.606 138 W HA 0.674 5.336 4.660 0.002 0.000 0.332 138 W C -0.268 176.236 176.519 -0.026 0.000 1.052 138 W CA -0.238 57.085 57.345 -0.036 0.000 1.223 138 W CB 1.498 30.924 29.460 -0.057 0.000 1.383 138 W HN 0.536 nan 8.180 nan 0.000 0.524 139 T N 2.414 116.881 114.554 -0.145 0.000 2.934 139 T HA 0.267 4.618 4.350 0.002 0.000 0.328 139 T C 0.270 174.731 174.700 -0.399 0.000 1.068 139 T CA -0.515 61.377 62.100 -0.346 0.000 1.018 139 T CB 1.179 69.986 68.868 -0.103 0.000 1.009 139 T HN 0.472 nan 8.240 nan 0.000 0.471 140 E N 1.894 121.646 120.200 -0.748 0.000 2.273 140 E HA -0.097 4.254 4.350 0.002 0.000 0.198 140 E C 1.859 178.410 176.600 -0.081 0.000 1.002 140 E CA 1.297 57.490 56.400 -0.345 0.000 0.828 140 E CB -0.134 29.314 29.700 -0.420 0.000 0.747 140 E HN 0.703 nan 8.360 nan 0.000 0.491 141 S N -0.349 115.286 115.700 -0.109 0.000 2.522 141 S HA 0.060 4.532 4.470 0.002 0.000 0.227 141 S C 1.556 176.164 174.600 0.014 0.000 0.986 141 S CA 0.393 58.570 58.200 -0.039 0.000 0.929 141 S CB 0.142 63.309 63.200 -0.056 0.000 0.769 141 S HN 0.141 nan 8.310 nan 0.000 0.529 142 L N 0.416 121.666 121.223 0.045 0.000 2.453 142 L HA 0.329 4.670 4.340 0.002 0.000 0.190 142 L C 0.657 177.616 176.870 0.148 0.000 1.093 142 L CA 0.443 55.336 54.840 0.089 0.000 0.834 142 L CB 0.312 42.427 42.059 0.093 0.000 1.090 142 L HN 0.268 nan 8.230 nan 0.000 0.489 143 E N -0.618 119.728 120.200 0.243 0.000 2.445 143 E HA 0.371 4.723 4.350 0.002 0.000 0.279 143 E C -2.900 173.980 176.600 0.467 0.000 1.018 143 E CA -2.055 54.519 56.400 0.290 0.000 0.816 143 E CB 1.850 31.700 29.700 0.250 0.000 1.356 143 E HN -0.221 nan 8.360 nan 0.000 0.462 144 P HA 0.054 nan 4.420 nan 0.000 0.274 144 P C 1.099 178.272 177.300 -0.211 0.000 1.256 144 P CA -0.570 62.684 63.100 0.258 0.000 0.795 144 P CB 0.899 32.689 31.700 0.149 0.000 1.038 145 L N 1.311 122.129 121.223 -0.675 0.000 2.089 145 L HA -0.255 4.086 4.340 0.002 0.000 0.213 145 L C 2.546 179.024 176.870 -0.654 0.000 1.079 145 L CA 2.111 56.146 54.840 -1.340 0.000 0.758 145 L CB -1.403 40.088 42.059 -0.948 0.000 0.891 145 L HN 0.352 nan 8.230 nan 0.000 0.433 146 Q N -0.923 118.628 119.800 -0.414 0.000 2.096 146 Q HA -0.146 4.196 4.340 0.002 0.000 0.204 146 Q C 2.141 177.846 176.000 -0.491 0.000 0.982 146 Q CA 1.860 57.359 55.803 -0.507 0.000 0.850 146 Q CB -0.669 27.482 28.738 -0.979 0.000 0.901 146 Q HN 0.678 nan 8.270 nan 0.000 0.422 147 G N 0.027 108.648 108.800 -0.297 0.000 2.418 147 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 147 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 147 G C 1.431 176.329 174.900 -0.004 0.000 1.158 147 G CA 0.865 45.988 45.100 0.039 0.000 0.771 147 G HN 0.456 nan 8.290 nan 0.000 0.545 148 A N 0.131 122.868 122.820 -0.139 0.000 1.877 148 A HA 0.061 4.383 4.320 0.002 0.000 0.216 148 A C 2.612 180.153 177.584 -0.072 0.000 1.186 148 A CA 1.904 53.884 52.037 -0.096 0.000 0.620 148 A CB -0.697 18.157 19.000 -0.243 0.000 0.822 148 A HN 0.274 nan 8.150 nan 0.000 0.443 149 V N -0.071 119.759 119.914 -0.141 0.000 2.343 149 V HA -0.249 3.873 4.120 0.002 0.000 0.247 149 V C 3.002 179.183 176.094 0.146 0.000 1.051 149 V CA 1.878 64.172 62.300 -0.011 0.000 1.036 149 V CB -1.232 30.626 31.823 0.057 0.000 0.654 149 V HN 0.610 nan 8.190 nan 0.000 0.451 150 A N -0.422 122.459 122.820 0.103 0.000 2.070 150 A HA -0.190 4.131 4.320 0.002 0.000 0.220 150 A C 2.168 179.851 177.584 0.165 0.000 1.159 150 A CA 1.609 53.748 52.037 0.170 0.000 0.656 150 A CB -0.330 18.788 19.000 0.197 0.000 0.800 150 A HN 0.591 nan 8.150 nan 0.000 0.453 151 K N -2.319 118.163 120.400 0.136 0.000 2.374 151 K HA 0.198 4.520 4.320 0.002 0.000 0.196 151 K C 1.110 177.786 176.600 0.126 0.000 1.023 151 K CA 0.106 56.466 56.287 0.122 0.000 1.103 151 K CB 0.071 32.640 32.500 0.115 0.000 0.848 151 K HN 0.475 nan 8.250 nan 0.000 0.528 152 F N 0.664 120.558 119.950 -0.093 0.000 2.222 152 F HA 0.211 4.740 4.527 0.002 0.000 0.285 152 F C 0.268 175.924 175.800 -0.240 0.000 1.068 152 F CA -0.023 57.827 58.000 -0.250 0.000 1.265 152 F CB 0.282 38.985 39.000 -0.496 0.000 1.087 152 F HN -0.275 nan 8.300 nan 0.000 0.511 153 F N 0.922 120.932 119.950 0.100 0.000 2.375 153 F HA 0.220 4.749 4.527 0.002 0.000 0.333 153 F C 1.812 177.616 175.800 0.008 0.000 1.104 153 F CA -0.204 57.794 58.000 -0.002 0.000 1.149 153 F CB 0.794 39.884 39.000 0.150 0.000 1.190 153 F HN -0.036 nan 8.300 nan 0.000 0.533 154 S N 0.808 116.607 115.700 0.166 0.000 2.406 154 S HA 0.444 4.916 4.470 0.002 0.000 0.228 154 S C 0.548 175.223 174.600 0.124 0.000 1.020 154 S CA 0.445 58.703 58.200 0.097 0.000 0.965 154 S CB -0.153 63.071 63.200 0.040 0.000 0.798 154 S HN 0.846 nan 8.310 nan 0.000 0.488 155 A N -0.093 122.815 122.820 0.147 0.000 2.590 155 A HA 0.698 5.019 4.320 0.002 0.000 0.296 155 A C -0.662 176.990 177.584 0.113 0.000 1.050 155 A CA -0.520 51.594 52.037 0.129 0.000 0.697 155 A CB 0.762 19.814 19.000 0.087 0.000 1.277 155 A HN 0.450 nan 8.150 nan 0.000 0.411 156 S N -0.964 114.813 115.700 0.128 0.000 2.727 156 S HA 0.682 5.153 4.470 0.002 0.000 0.278 156 S C -1.158 173.536 174.600 0.157 0.000 1.186 156 S CA -0.259 58.007 58.200 0.111 0.000 0.836 156 S CB 1.264 64.552 63.200 0.146 0.000 1.186 156 S HN 1.993 nan 8.310 nan 0.000 0.499 157 c N 2.405 121.124 118.600 0.197 0.000 2.653 157 c HA 0.692 5.264 4.570 0.002 0.000 0.291 157 c C -1.019 173.231 174.090 0.267 0.000 1.064 157 c CA -0.159 56.301 56.329 0.219 0.000 1.469 157 c CB -1.340 41.328 42.510 0.263 0.000 1.861 157 c HN 0.595 nan 8.230 nan 0.000 0.434 158 V N 8.039 128.072 119.914 0.199 0.000 2.259 158 V HA 0.328 4.449 4.120 0.002 0.000 0.267 158 V C -2.057 174.067 176.094 0.050 0.000 1.051 158 V CA -1.357 61.008 62.300 0.107 0.000 0.830 158 V CB 0.805 32.555 31.823 -0.121 0.000 1.080 158 V HN 0.673 nan 8.190 nan 0.000 0.467 159 P HA 0.178 nan 4.420 nan 0.000 0.266 159 P C 0.658 177.992 177.300 0.056 0.000 1.195 159 P CA 0.202 63.395 63.100 0.156 0.000 0.768 159 P CB 0.389 32.328 31.700 0.397 0.000 0.838 160 c N -0.434 118.175 118.600 0.015 0.000 5.894 160 c HA -0.153 4.419 4.570 0.002 0.000 0.268 160 c C 1.138 175.187 174.090 -0.068 0.000 1.876 160 c CA -0.198 56.109 56.329 -0.037 0.000 1.648 160 c CB -2.603 39.879 42.510 -0.048 0.000 2.706 160 c HN 0.415 nan 8.230 nan 0.000 0.523 161 V N 2.154 122.016 119.914 -0.088 0.000 3.287 161 V HA 0.246 4.368 4.120 0.002 0.000 0.306 161 V C 0.583 176.690 176.094 0.022 0.000 1.103 161 V CA 1.167 63.425 62.300 -0.070 0.000 1.159 161 V CB 0.603 32.376 31.823 -0.083 0.000 1.036 161 V HN 0.481 nan 8.190 nan 0.000 0.487 162 D N 1.722 122.184 120.400 0.103 0.000 2.393 162 D HA 0.138 4.779 4.640 0.002 0.000 0.232 162 D C 1.467 177.819 176.300 0.086 0.000 1.192 162 D CA -0.401 53.651 54.000 0.087 0.000 0.882 162 D CB 0.567 41.421 40.800 0.089 0.000 1.038 162 D HN 0.532 nan 8.370 nan 0.000 0.499 163 R N 3.040 123.569 120.500 0.048 0.000 2.249 163 R HA -0.172 4.170 4.340 0.002 0.000 0.230 163 R C 1.426 177.734 176.300 0.015 0.000 1.121 163 R CA 0.821 56.946 56.100 0.043 0.000 0.997 163 R CB -0.196 30.120 30.300 0.027 0.000 0.867 163 R HN 0.457 nan 8.270 nan 0.000 0.465 164 Q N 0.986 120.778 119.800 -0.012 0.000 2.089 164 Q HA 0.005 4.346 4.340 0.002 0.000 0.195 164 Q C 1.935 177.872 176.000 -0.104 0.000 0.963 164 Q CA 1.430 57.207 55.803 -0.044 0.000 0.834 164 Q CB 0.041 28.753 28.738 -0.043 0.000 0.906 164 Q HN 0.456 nan 8.270 nan 0.000 0.452 165 A N -0.496 122.214 122.820 -0.184 0.000 1.975 165 A HA -0.034 4.288 4.320 0.002 0.000 0.215 165 A C 0.090 177.277 177.584 -0.662 0.000 1.170 165 A CA 0.630 52.387 52.037 -0.467 0.000 0.656 165 A CB -0.007 18.604 19.000 -0.648 0.000 0.821 165 A HN 0.396 nan 8.150 nan 0.000 0.449 166 Y N -0.626 119.682 120.300 0.014 0.000 2.470 166 Y HA 0.281 4.832 4.550 0.003 0.000 0.352 166 Y C -1.880 174.039 175.900 0.031 0.000 0.967 166 Y CA -2.520 55.595 58.100 0.026 0.000 1.121 166 Y CB 0.547 39.019 38.460 0.020 0.000 1.149 166 Y HN 0.196 nan 8.280 nan 0.000 0.641 167 P HA -0.244 nan 4.420 nan 0.000 0.215 167 P C 1.605 178.973 177.300 0.113 0.000 1.153 167 P CA 1.502 64.656 63.100 0.089 0.000 0.853 167 P CB 0.535 32.266 31.700 0.052 0.000 0.788 168 N N 0.732 119.511 118.700 0.132 0.000 2.096 168 N HA -0.181 4.561 4.740 0.002 0.000 0.195 168 N C 1.502 177.103 175.510 0.153 0.000 1.017 168 N CA 1.408 54.542 53.050 0.139 0.000 0.870 168 N CB -0.720 37.863 38.487 0.161 0.000 1.024 168 N HN 0.204 nan 8.380 nan 0.000 0.434 169 L N -0.560 120.763 121.223 0.168 0.000 2.591 169 L HA 0.086 4.428 4.340 0.002 0.000 0.228 169 L C 1.190 178.138 176.870 0.130 0.000 1.133 169 L CA -0.103 54.831 54.840 0.157 0.000 0.880 169 L CB 0.168 42.304 42.059 0.129 0.000 1.033 169 L HN 0.181 nan 8.230 nan 0.000 0.450 170 c N -1.280 117.389 118.600 0.116 0.000 3.491 170 c HA 0.113 4.685 4.570 0.002 0.000 0.298 170 c C 2.304 176.450 174.090 0.094 0.000 1.424 170 c CA -0.557 55.831 56.329 0.099 0.000 1.772 170 c CB 0.056 42.611 42.510 0.075 0.000 2.447 170 c HN 0.482 nan 8.230 nan 0.000 0.670 171 Q N 1.421 121.279 119.800 0.097 0.000 1.985 171 Q HA -0.145 4.196 4.340 0.002 0.000 0.207 171 Q C 1.790 177.847 176.000 0.095 0.000 0.996 171 Q CA 1.436 57.289 55.803 0.084 0.000 0.851 171 Q CB -0.277 28.510 28.738 0.081 0.000 0.921 171 Q HN 0.660 nan 8.270 nan 0.000 0.418 172 L N 0.502 121.798 121.223 0.122 0.000 2.642 172 L HA -0.048 4.293 4.340 0.002 0.000 0.236 172 L C 1.014 178.043 176.870 0.265 0.000 1.169 172 L CA -0.352 54.592 54.840 0.173 0.000 0.851 172 L CB -0.638 41.510 42.059 0.149 0.000 0.968 172 L HN 0.188 nan 8.230 nan 0.000 0.453 173 c N 0.705 119.412 118.600 0.178 0.000 2.652 173 c HA 0.051 4.623 4.570 0.002 0.000 0.412 173 c C 1.784 175.833 174.090 -0.068 0.000 1.294 173 c CA -0.319 56.078 56.329 0.114 0.000 2.127 173 c CB 0.485 43.049 42.510 0.089 0.000 2.691 173 c HN 0.383 nan 8.230 nan 0.000 0.615 174 K N 0.900 121.109 120.400 -0.318 0.000 2.373 174 K HA 0.146 4.467 4.320 0.002 0.000 0.202 174 K C 1.059 177.538 176.600 -0.202 0.000 1.025 174 K CA -0.136 55.951 56.287 -0.334 0.000 1.115 174 K CB 0.405 32.523 32.500 -0.635 0.000 0.858 174 K HN 0.938 nan 8.250 nan 0.000 0.525 175 G N 1.655 110.375 108.800 -0.133 0.000 2.414 175 G HA2 -0.115 3.846 3.960 0.002 0.000 0.236 175 G HA3 -0.115 3.846 3.960 0.002 0.000 0.236 175 G C -0.507 174.353 174.900 -0.067 0.000 1.293 175 G CA -0.130 44.919 45.100 -0.084 0.000 0.869 175 G HN 0.185 nan 8.290 nan 0.000 0.556 176 E N 2.208 122.374 120.200 -0.057 0.000 2.105 176 E HA 0.417 4.769 4.350 0.002 0.000 0.285 176 E C 1.257 177.835 176.600 -0.036 0.000 1.055 176 E CA 0.611 56.984 56.400 -0.044 0.000 0.843 176 E CB 0.195 29.871 29.700 -0.040 0.000 1.067 176 E HN 0.939 nan 8.360 nan 0.000 0.398 177 G N 5.689 114.471 108.800 -0.030 0.000 2.595 177 G HA2 -0.405 3.557 3.960 0.002 0.000 0.297 177 G HA3 -0.405 3.557 3.960 0.002 0.000 0.297 177 G C 0.882 175.767 174.900 -0.025 0.000 1.181 177 G CA 0.410 45.495 45.100 -0.025 0.000 0.963 177 G HN 0.631 nan 8.290 nan 0.000 0.541 178 E N 1.137 121.320 120.200 -0.028 0.000 2.347 178 E HA -0.002 4.349 4.350 0.002 0.000 0.196 178 E C 2.134 178.713 176.600 -0.035 0.000 1.008 178 E CA 0.550 56.933 56.400 -0.029 0.000 0.852 178 E CB -0.204 29.477 29.700 -0.031 0.000 0.783 178 E HN 0.486 nan 8.360 nan 0.000 0.505 179 N N 1.259 119.934 118.700 -0.040 0.000 2.512 179 N HA -0.126 4.615 4.740 0.002 0.000 0.183 179 N C 0.559 176.043 175.510 -0.044 0.000 1.073 179 N CA 0.194 53.214 53.050 -0.050 0.000 0.911 179 N CB 0.037 38.492 38.487 -0.053 0.000 0.964 179 N HN 0.270 nan 8.380 nan 0.000 0.447 180 Q N 0.569 120.350 119.800 -0.032 0.000 2.269 180 Q HA -0.050 4.292 4.340 0.002 0.000 0.300 180 Q C 0.479 176.475 176.000 -0.007 0.000 1.070 180 Q CA 0.330 56.121 55.803 -0.020 0.000 0.957 180 Q CB 0.302 29.034 28.738 -0.010 0.000 1.131 180 Q HN 0.288 nan 8.270 nan 0.000 0.377 181 c N 2.768 121.376 118.600 0.013 0.000 4.473 181 c HA -0.246 4.325 4.570 0.002 0.000 0.272 181 c C 0.800 174.890 174.090 0.000 0.000 1.434 181 c CA 0.218 56.566 56.329 0.031 0.000 1.761 181 c CB -2.250 40.279 42.510 0.032 0.000 1.564 181 c HN 1.031 nan 8.230 nan 0.000 0.725 182 A N -0.340 122.456 122.820 -0.040 0.000 2.565 182 A HA 0.271 4.593 4.320 0.002 0.000 0.237 182 A C 0.856 178.337 177.584 -0.173 0.000 1.053 182 A CA 1.003 52.980 52.037 -0.101 0.000 0.755 182 A CB 0.103 19.027 19.000 -0.128 0.000 0.980 182 A HN 1.397 nan 8.150 nan 0.000 0.506 183 c N 3.901 122.388 118.600 -0.187 0.000 3.093 183 c HA 0.527 5.099 4.570 0.002 0.000 0.515 183 c C 0.927 174.659 174.090 -0.596 0.000 1.253 183 c CA 0.580 56.762 56.329 -0.244 0.000 1.476 183 c CB -3.147 39.303 42.510 -0.100 0.000 1.873 183 c HN 1.134 nan 8.230 nan 0.000 0.632 184 S N -0.143 114.934 115.700 -1.037 0.000 2.615 184 S HA 0.452 4.924 4.470 0.002 0.000 0.268 184 S C -2.622 171.346 174.600 -1.053 0.000 1.146 184 S CA -0.691 56.792 58.200 -1.194 0.000 0.818 184 S CB 1.171 64.091 63.200 -0.467 0.000 1.111 184 S HN -0.010 nan 8.310 nan 0.000 0.465 185 P HA -0.038 nan 4.420 nan 0.000 0.234 185 P C 1.003 178.281 177.300 -0.035 0.000 1.162 185 P CA 0.663 63.767 63.100 0.006 0.000 0.759 185 P CB -0.144 31.639 31.700 0.139 0.000 0.813 186 R N 0.016 120.438 120.500 -0.131 0.000 2.293 186 R HA -0.094 4.248 4.340 0.002 0.000 0.219 186 R C 0.782 177.044 176.300 -0.065 0.000 1.091 186 R CA 0.595 56.644 56.100 -0.085 0.000 1.004 186 R CB -0.190 30.044 30.300 -0.109 0.000 0.865 186 R HN 0.181 nan 8.270 nan 0.000 0.469 187 E N -0.190 119.973 120.200 -0.061 0.000 2.133 187 E HA 0.158 4.510 4.350 0.002 0.000 0.274 187 E C -2.102 174.548 176.600 0.083 0.000 0.930 187 E CA -2.640 53.759 56.400 -0.003 0.000 0.770 187 E CB 1.548 31.263 29.700 0.024 0.000 1.104 187 E HN -0.215 nan 8.360 nan 0.000 0.403 188 P HA -0.193 nan 4.420 nan 0.000 0.213 188 P C 0.135 177.563 177.300 0.213 0.000 1.170 188 P CA 1.325 64.440 63.100 0.026 0.000 0.902 188 P CB -0.054 31.534 31.700 -0.188 0.000 0.789 189 Y N -1.684 118.689 120.300 0.123 0.000 2.487 189 Y HA 0.199 4.750 4.550 0.002 0.000 0.339 189 Y C 0.614 176.612 175.900 0.164 0.000 1.191 189 Y CA -1.295 56.876 58.100 0.119 0.000 1.279 189 Y CB -1.935 36.577 38.460 0.087 0.000 1.122 189 Y HN -0.073 nan 8.280 nan 0.000 0.500 190 F N 0.503 120.560 119.950 0.179 0.000 2.420 190 F HA 0.657 5.185 4.527 0.002 0.000 0.342 190 F C 0.666 176.520 175.800 0.090 0.000 1.113 190 F CA 0.202 58.269 58.000 0.111 0.000 1.059 190 F CB 0.676 39.715 39.000 0.066 0.000 1.128 190 F HN 0.256 nan 8.300 nan 0.000 0.475 191 G N 4.620 112.905 108.800 -0.858 0.000 2.526 191 G HA2 -0.291 3.671 3.960 0.002 0.000 0.250 191 G HA3 -0.291 3.671 3.960 0.002 0.000 0.250 191 G C -0.387 174.338 174.900 -0.291 0.000 1.289 191 G CA -0.167 44.504 45.100 -0.715 0.000 0.947 191 G HN 0.640 nan 8.290 nan 0.000 0.517 192 Y N 0.460 120.689 120.300 -0.119 0.000 2.092 192 Y HA 0.030 4.582 4.550 0.003 0.000 0.282 192 Y C 3.470 179.363 175.900 -0.011 0.000 1.126 192 Y CA 2.395 60.458 58.100 -0.063 0.000 1.111 192 Y CB -0.836 37.555 38.460 -0.115 0.000 0.987 192 Y HN 0.431 nan 8.280 nan 0.000 0.489 193 S N -0.229 115.577 115.700 0.177 0.000 2.442 193 S HA -0.143 4.329 4.470 0.002 0.000 0.236 193 S C 2.232 176.950 174.600 0.198 0.000 1.007 193 S CA 0.985 59.280 58.200 0.159 0.000 0.965 193 S CB -0.842 62.426 63.200 0.112 0.000 0.773 193 S HN 0.661 nan 8.310 nan 0.000 0.504 194 G N 1.209 110.107 108.800 0.162 0.000 2.404 194 G HA2 0.041 4.003 3.960 0.002 0.000 0.214 194 G HA3 0.041 4.003 3.960 0.002 0.000 0.214 194 G C 1.561 176.541 174.900 0.133 0.000 1.189 194 G CA 0.640 45.870 45.100 0.217 0.000 0.789 194 G HN 0.545 nan 8.290 nan 0.000 0.533 195 A N 0.269 123.139 122.820 0.083 0.000 1.972 195 A HA 0.050 4.372 4.320 0.002 0.000 0.219 195 A C 2.145 179.695 177.584 -0.058 0.000 1.169 195 A CA 1.557 53.595 52.037 0.001 0.000 0.635 195 A CB -0.525 18.512 19.000 0.061 0.000 0.810 195 A HN 0.390 nan 8.150 nan 0.000 0.446 196 F N 0.671 120.556 119.950 -0.107 0.000 2.146 196 F HA -0.092 4.436 4.527 0.003 0.000 0.298 196 F C 2.083 177.776 175.800 -0.179 0.000 1.096 196 F CA 2.113 60.022 58.000 -0.151 0.000 1.275 196 F CB -0.203 38.718 39.000 -0.130 0.000 1.008 196 F HN 0.175 nan 8.300 nan 0.000 0.480 197 K N -0.000 120.313 120.400 -0.145 0.000 2.097 197 K HA -0.197 4.124 4.320 0.002 0.000 0.206 197 K C 2.401 178.707 176.600 -0.489 0.000 1.049 197 K CA 1.477 57.646 56.287 -0.197 0.000 0.933 197 K CB -1.062 31.510 32.500 0.120 0.000 0.717 197 K HN 0.469 nan 8.250 nan 0.000 0.442 198 c N 0.142 118.201 118.600 -0.901 0.000 2.410 198 c HA -0.029 4.542 4.570 0.002 0.000 0.281 198 c C 2.320 176.041 174.090 -0.616 0.000 1.318 198 c CA 0.834 56.319 56.329 -1.407 0.000 1.776 198 c CB -0.974 40.867 42.510 -1.115 0.000 1.942 198 c HN 0.641 nan 8.230 nan 0.000 0.508 199 L N 0.476 121.409 121.223 -0.483 0.000 2.145 199 L HA 0.071 4.413 4.340 0.002 0.000 0.201 199 L C 2.627 179.319 176.870 -0.296 0.000 1.075 199 L CA 1.844 56.478 54.840 -0.343 0.000 0.773 199 L CB -1.027 40.826 42.059 -0.342 0.000 0.936 199 L HN 0.364 nan 8.230 nan 0.000 0.451 200 Q N -0.396 119.127 119.800 -0.461 0.000 2.096 200 Q HA -0.235 4.106 4.340 0.002 0.000 0.204 200 Q C 0.929 176.855 176.000 -0.125 0.000 0.982 200 Q CA 1.953 57.585 55.803 -0.286 0.000 0.850 200 Q CB 0.018 28.519 28.738 -0.395 0.000 0.901 200 Q HN 0.526 nan 8.270 nan 0.000 0.422 201 D N -1.111 119.213 120.400 -0.126 0.000 2.352 201 D HA 0.059 4.701 4.640 0.002 0.000 0.232 201 D C 0.636 176.918 176.300 -0.031 0.000 1.055 201 D CA 0.903 54.886 54.000 -0.029 0.000 0.891 201 D CB -0.102 40.740 40.800 0.070 0.000 0.897 201 D HN 0.460 nan 8.370 nan 0.000 0.529 202 G N 0.623 109.381 108.800 -0.070 0.000 2.249 202 G HA2 -0.317 3.644 3.960 0.002 0.000 0.273 202 G HA3 -0.317 3.644 3.960 0.002 0.000 0.273 202 G C 1.137 176.016 174.900 -0.036 0.000 1.036 202 G CA 0.579 45.649 45.100 -0.050 0.000 0.824 202 G HN 0.493 nan 8.290 nan 0.000 0.504 203 A N -1.060 121.727 122.820 -0.054 0.000 1.984 203 A HA 0.635 4.956 4.320 0.002 0.000 0.214 203 A C 1.568 179.126 177.584 -0.043 0.000 1.173 203 A CA 1.867 53.896 52.037 -0.012 0.000 0.673 203 A CB 0.230 19.262 19.000 0.052 0.000 0.830 203 A HN 1.869 nan 8.150 nan 0.000 0.453 204 G N -1.449 107.290 108.800 -0.101 0.000 2.574 204 G HA2 0.461 4.423 3.960 0.002 0.000 0.299 204 G HA3 0.461 4.423 3.960 0.002 0.000 0.299 204 G C -0.651 174.189 174.900 -0.100 0.000 1.298 204 G CA -0.126 44.907 45.100 -0.112 0.000 0.952 204 G HN -0.018 nan 8.290 nan 0.000 0.477 205 D N -0.829 119.515 120.400 -0.093 0.000 2.249 205 D HA 0.015 4.657 4.640 0.002 0.000 0.205 205 D C 1.087 177.413 176.300 0.044 0.000 0.962 205 D CA 0.959 54.964 54.000 0.009 0.000 0.860 205 D CB 0.602 41.374 40.800 -0.047 0.000 0.955 205 D HN 0.190 nan 8.370 nan 0.000 0.505 206 V N -0.252 119.572 119.914 -0.150 0.000 2.914 206 V HA 0.795 4.917 4.120 0.002 0.000 0.314 206 V C -0.568 175.277 176.094 -0.417 0.000 1.084 206 V CA -1.399 60.734 62.300 -0.278 0.000 0.963 206 V CB 2.078 33.601 31.823 -0.499 0.000 1.025 206 V HN 0.061 nan 8.190 nan 0.000 0.432 207 A N 2.367 124.930 122.820 -0.428 0.000 2.385 207 A HA 0.838 5.159 4.320 0.002 0.000 0.290 207 A C -1.246 176.164 177.584 -0.289 0.000 1.094 207 A CA -0.320 51.536 52.037 -0.302 0.000 0.729 207 A CB 0.629 19.555 19.000 -0.122 0.000 1.194 207 A HN 0.629 nan 8.150 nan 0.000 0.442 208 F N 3.116 123.038 119.950 -0.046 0.000 2.368 208 F HA 0.470 4.998 4.527 0.002 0.000 0.362 208 F C 0.821 176.702 175.800 0.135 0.000 1.137 208 F CA -0.004 58.031 58.000 0.059 0.000 1.161 208 F CB 1.113 40.156 39.000 0.072 0.000 1.265 208 F HN 0.549 nan 8.300 nan 0.000 0.530 209 V N 0.297 120.390 119.914 0.298 0.000 3.149 209 V HA 0.658 4.780 4.120 0.002 0.000 0.310 209 V C -0.742 175.498 176.094 0.243 0.000 1.353 209 V CA -1.329 61.162 62.300 0.318 0.000 1.040 209 V CB 1.821 33.775 31.823 0.219 0.000 1.136 209 V HN 0.487 nan 8.190 nan 0.000 0.477 210 K N -0.079 120.348 120.400 0.045 0.000 2.168 210 K HA 0.478 4.799 4.320 0.002 0.000 0.239 210 K C 1.008 177.482 176.600 -0.210 0.000 0.999 210 K CA 0.131 56.355 56.287 -0.105 0.000 0.900 210 K CB 1.556 33.757 32.500 -0.497 0.000 1.111 210 K HN 0.796 nan 8.250 nan 0.000 0.452 211 E N 0.924 120.975 120.200 -0.250 0.000 2.130 211 E HA -0.250 4.101 4.350 0.002 0.000 0.196 211 E C 1.246 177.540 176.600 -0.509 0.000 0.998 211 E CA 2.434 58.556 56.400 -0.464 0.000 0.806 211 E CB -0.738 28.359 29.700 -1.006 0.000 0.738 211 E HN 0.839 nan 8.360 nan 0.000 0.459 212 T N -2.426 111.792 114.554 -0.560 0.000 3.081 212 T HA 0.059 4.410 4.350 0.002 0.000 0.255 212 T C 1.774 176.286 174.700 -0.313 0.000 1.113 212 T CA 0.943 62.760 62.100 -0.471 0.000 1.082 212 T CB -0.372 68.160 68.868 -0.560 0.000 0.939 212 T HN 0.084 nan 8.240 nan 0.000 0.506 213 T N 2.493 116.816 114.554 -0.386 0.000 2.699 213 T HA -0.128 4.223 4.350 0.002 0.000 0.268 213 T C 2.027 176.376 174.700 -0.585 0.000 1.036 213 T CA 1.645 63.484 62.100 -0.435 0.000 1.147 213 T CB -0.666 67.984 68.868 -0.365 0.000 0.862 213 T HN 0.340 nan 8.240 nan 0.000 0.446 214 V N 0.955 120.581 119.914 -0.480 0.000 2.237 214 V HA -0.129 3.993 4.120 0.002 0.000 0.245 214 V C 2.127 177.977 176.094 -0.407 0.000 1.046 214 V CA 1.684 63.606 62.300 -0.630 0.000 1.007 214 V CB -1.023 30.561 31.823 -0.397 0.000 0.638 214 V HN 0.389 nan 8.190 nan 0.000 0.445 215 F N 0.538 120.312 119.950 -0.293 0.000 2.373 215 F HA -0.085 4.444 4.527 0.003 0.000 0.300 215 F C 2.331 178.004 175.800 -0.211 0.000 1.080 215 F CA 1.153 59.035 58.000 -0.196 0.000 1.417 215 F CB -0.705 38.206 39.000 -0.149 0.000 1.070 215 F HN 0.257 nan 8.300 nan 0.000 0.546 216 E N -0.432 119.706 120.200 -0.103 0.000 2.190 216 E HA -0.040 4.311 4.350 0.002 0.000 0.191 216 E C 1.760 178.273 176.600 -0.144 0.000 0.978 216 E CA 0.379 56.696 56.400 -0.138 0.000 0.839 216 E CB -0.029 29.553 29.700 -0.197 0.000 0.787 216 E HN 0.473 nan 8.360 nan 0.000 0.473 217 N N 0.048 118.604 118.700 -0.239 0.000 2.402 217 N HA 0.059 4.801 4.740 0.002 0.000 0.174 217 N C 0.069 175.550 175.510 -0.047 0.000 1.027 217 N CA 0.459 53.424 53.050 -0.142 0.000 0.891 217 N CB 0.732 39.089 38.487 -0.216 0.000 1.016 217 N HN 0.027 nan 8.380 nan 0.000 0.439 218 L N 1.928 123.092 121.223 -0.099 0.000 2.366 218 L HA 0.344 4.686 4.340 0.002 0.000 0.266 218 L C -1.946 174.890 176.870 -0.056 0.000 1.010 218 L CA -1.534 53.289 54.840 -0.027 0.000 0.879 218 L CB 2.020 44.092 42.059 0.021 0.000 1.228 218 L HN -0.167 nan 8.230 nan 0.000 0.439 219 P HA -0.069 nan 4.420 nan 0.000 0.217 219 P C 0.196 177.487 177.300 -0.015 0.000 1.154 219 P CA 0.726 63.817 63.100 -0.015 0.000 0.841 219 P CB 0.339 32.037 31.700 -0.003 0.000 0.788 220 E N 0.116 120.312 120.200 -0.008 0.000 2.265 220 E HA 0.013 4.365 4.350 0.002 0.000 0.272 220 E C 1.203 177.792 176.600 -0.019 0.000 1.067 220 E CA 0.053 56.448 56.400 -0.007 0.000 0.900 220 E CB 0.439 30.140 29.700 0.002 0.000 1.017 220 E HN -0.110 nan 8.360 nan 0.000 0.431 221 K N 4.238 124.622 120.400 -0.026 0.000 2.127 221 K HA -0.275 4.047 4.320 0.002 0.000 0.208 221 K C 1.593 178.175 176.600 -0.030 0.000 1.047 221 K CA 1.923 58.185 56.287 -0.043 0.000 0.927 221 K CB -0.225 32.258 32.500 -0.028 0.000 0.716 221 K HN 0.488 nan 8.250 nan 0.000 0.450 222 A N 1.032 123.841 122.820 -0.018 0.000 1.958 222 A HA -0.263 4.059 4.320 0.002 0.000 0.221 222 A C 1.883 179.461 177.584 -0.010 0.000 1.178 222 A CA 2.242 54.269 52.037 -0.016 0.000 0.642 222 A CB -0.756 18.236 19.000 -0.012 0.000 0.816 222 A HN 0.537 nan 8.150 nan 0.000 0.453 223 D N -0.960 119.445 120.400 0.009 0.000 2.123 223 D HA -0.085 4.557 4.640 0.002 0.000 0.200 223 D C 2.247 178.607 176.300 0.100 0.000 0.976 223 D CA 0.950 54.980 54.000 0.051 0.000 0.831 223 D CB -0.302 40.545 40.800 0.079 0.000 0.974 223 D HN 0.448 nan 8.370 nan 0.000 0.469 224 R N 0.908 121.437 120.500 0.048 0.000 2.091 224 R HA -0.130 4.211 4.340 0.002 0.000 0.238 224 R C 1.673 178.004 176.300 0.053 0.000 1.136 224 R CA 1.153 57.275 56.100 0.036 0.000 0.959 224 R CB -0.246 29.956 30.300 -0.163 0.000 0.856 224 R HN 0.193 nan 8.270 nan 0.000 0.437 225 D N 0.950 121.345 120.400 -0.008 0.000 2.239 225 D HA -0.180 4.461 4.640 0.002 0.000 0.202 225 D C 1.729 177.995 176.300 -0.057 0.000 0.993 225 D CA 1.134 55.116 54.000 -0.030 0.000 0.874 225 D CB -0.177 40.599 40.800 -0.039 0.000 0.922 225 D HN 0.365 nan 8.370 nan 0.000 0.464 226 Q N -0.497 119.242 119.800 -0.102 0.000 2.515 226 Q HA -0.055 4.286 4.340 0.002 0.000 0.212 226 Q C 0.027 175.773 176.000 -0.423 0.000 0.970 226 Q CA 0.547 56.182 55.803 -0.280 0.000 0.941 226 Q CB 0.039 28.533 28.738 -0.407 0.000 0.998 226 Q HN 0.432 nan 8.270 nan 0.000 0.518 227 Y N 0.012 120.285 120.300 -0.044 0.000 2.524 227 Y HA 0.425 4.976 4.550 0.002 0.000 0.344 227 Y C 0.311 176.188 175.900 -0.039 0.000 1.012 227 Y CA -0.919 57.161 58.100 -0.033 0.000 1.068 227 Y CB 1.771 40.242 38.460 0.018 0.000 1.249 227 Y HN -0.139 nan 8.280 nan 0.000 0.468 228 E N 1.309 121.590 120.200 0.135 0.000 2.433 228 E HA 0.635 4.986 4.350 0.002 0.000 0.273 228 E C -1.536 175.103 176.600 0.065 0.000 0.950 228 E CA -0.969 55.465 56.400 0.058 0.000 0.796 228 E CB 2.760 32.452 29.700 -0.014 0.000 1.330 228 E HN 0.400 nan 8.360 nan 0.000 0.455 229 L N 1.100 122.356 121.223 0.054 0.000 2.322 229 L HA 0.528 4.870 4.340 0.002 0.000 0.269 229 L C -0.638 176.256 176.870 0.039 0.000 1.012 229 L CA -0.991 53.890 54.840 0.069 0.000 0.815 229 L CB 0.959 43.084 42.059 0.110 0.000 1.295 229 L HN 0.273 nan 8.230 nan 0.000 0.438 230 L N 1.265 122.522 121.223 0.057 0.000 2.265 230 L HA 0.397 4.738 4.340 0.002 0.000 0.289 230 L C -0.589 176.325 176.870 0.073 0.000 1.033 230 L CA -0.474 54.400 54.840 0.055 0.000 0.814 230 L CB 1.505 43.616 42.059 0.086 0.000 1.203 230 L HN 0.666 nan 8.230 nan 0.000 0.423 231 c N 2.957 121.586 118.600 0.048 0.000 2.443 231 c HA 0.219 4.790 4.570 0.002 0.000 0.369 231 c C 2.090 176.208 174.090 0.046 0.000 1.241 231 c CA -0.685 55.667 56.329 0.038 0.000 2.413 231 c CB 1.125 43.643 42.510 0.013 0.000 2.451 231 c HN 0.824 nan 8.230 nan 0.000 0.595 232 L N 2.006 123.247 121.223 0.030 0.000 2.131 232 L HA -0.146 4.195 4.340 0.002 0.000 0.210 232 L C 1.939 178.839 176.870 0.050 0.000 1.092 232 L CA 1.459 56.326 54.840 0.045 0.000 0.759 232 L CB -0.426 41.641 42.059 0.014 0.000 0.903 232 L HN 0.843 nan 8.230 nan 0.000 0.435 233 N N -0.270 118.448 118.700 0.029 0.000 2.485 233 N HA -0.133 4.609 4.740 0.002 0.000 0.199 233 N C -0.218 175.315 175.510 0.038 0.000 1.236 233 N CA 0.171 53.240 53.050 0.031 0.000 0.852 233 N CB -1.000 37.495 38.487 0.014 0.000 1.018 233 N HN 0.286 nan 8.380 nan 0.000 0.457 234 N N -1.172 117.556 118.700 0.048 0.000 2.746 234 N HA -0.188 4.553 4.740 0.002 0.000 0.250 234 N C -1.127 174.398 175.510 0.026 0.000 1.055 234 N CA 1.043 54.120 53.050 0.047 0.000 0.699 234 N CB -1.373 37.147 38.487 0.056 0.000 0.919 234 N HN 0.754 nan 8.380 nan 0.000 0.548 235 T N -2.872 111.691 114.554 0.016 0.000 2.864 235 T HA 0.725 5.076 4.350 0.002 0.000 0.299 235 T C -0.411 174.283 174.700 -0.010 0.000 1.166 235 T CA -0.962 61.136 62.100 -0.003 0.000 1.007 235 T CB 2.288 71.153 68.868 -0.004 0.000 1.219 235 T HN 0.162 nan 8.240 nan 0.000 0.506 236 R N 0.197 120.680 120.500 -0.029 0.000 2.758 236 R HA 0.935 5.277 4.340 0.002 0.000 0.265 236 R C -0.506 175.781 176.300 -0.021 0.000 1.016 236 R CA -0.437 55.643 56.100 -0.033 0.000 1.040 236 R CB 1.910 32.168 30.300 -0.070 0.000 1.152 236 R HN 1.066 nan 8.270 nan 0.000 0.503 237 A N 1.533 124.348 122.820 -0.009 0.000 2.612 237 A HA 0.596 4.918 4.320 0.002 0.000 0.293 237 A C -2.756 174.835 177.584 0.010 0.000 1.075 237 A CA -1.684 50.350 52.037 -0.004 0.000 0.680 237 A CB 1.443 20.442 19.000 -0.002 0.000 1.279 237 A HN 0.501 nan 8.150 nan 0.000 0.411 238 P HA 0.159 nan 4.420 nan 0.000 0.269 238 P C 1.360 178.696 177.300 0.061 0.000 1.209 238 P CA 0.460 63.572 63.100 0.019 0.000 0.776 238 P CB 0.675 32.376 31.700 0.002 0.000 0.876 239 V N 0.094 120.057 119.914 0.083 0.000 2.688 239 V HA -0.256 3.865 4.120 0.002 0.000 0.256 239 V C 1.038 177.374 176.094 0.403 0.000 1.084 239 V CA 2.289 64.699 62.300 0.184 0.000 1.103 239 V CB -1.752 30.109 31.823 0.062 0.000 0.688 239 V HN 0.424 nan 8.190 nan 0.000 0.480 240 D N 1.628 122.206 120.400 0.297 0.000 2.349 240 D HA 0.270 4.912 4.640 0.002 0.000 0.224 240 D C 1.619 177.785 176.300 -0.224 0.000 1.029 240 D CA 0.931 55.121 54.000 0.317 0.000 0.879 240 D CB -0.115 40.837 40.800 0.252 0.000 0.906 240 D HN 0.624 nan 8.370 nan 0.000 0.528 241 A N 0.431 123.169 122.820 -0.136 0.000 2.307 241 A HA 0.178 4.500 4.320 0.002 0.000 0.218 241 A C 1.298 178.720 177.584 -0.270 0.000 1.228 241 A CA -0.418 51.473 52.037 -0.243 0.000 0.857 241 A CB -1.124 17.820 19.000 -0.093 0.000 0.897 241 A HN 0.345 nan 8.150 nan 0.000 0.495 242 F N 0.259 120.207 119.950 -0.004 0.000 2.176 242 F HA -0.235 4.293 4.527 0.002 0.000 0.301 242 F C 1.601 177.314 175.800 -0.145 0.000 1.071 242 F CA 1.686 59.661 58.000 -0.042 0.000 1.289 242 F CB -0.751 38.209 39.000 -0.067 0.000 1.028 242 F HN 0.106 nan 8.300 nan 0.000 0.494 243 K N 0.101 120.239 120.400 -0.437 0.000 2.280 243 K HA -0.159 4.162 4.320 0.002 0.000 0.202 243 K C 1.767 178.364 176.600 -0.005 0.000 1.047 243 K CA 1.792 57.887 56.287 -0.319 0.000 0.942 243 K CB -0.166 32.118 32.500 -0.361 0.000 0.739 243 K HN 0.517 nan 8.250 nan 0.000 0.457 244 E N -1.286 118.901 120.200 -0.021 0.000 2.290 244 E HA 0.027 4.378 4.350 0.002 0.000 0.199 244 E C -0.082 176.510 176.600 -0.012 0.000 0.912 244 E CA 0.030 56.425 56.400 -0.009 0.000 0.924 244 E CB 0.690 30.358 29.700 -0.053 0.000 0.901 244 E HN 0.048 nan 8.360 nan 0.000 0.487 245 c N 3.574 122.198 118.600 0.039 0.000 2.328 245 c HA 0.271 4.842 4.570 0.002 0.000 0.446 245 c C -0.588 173.596 174.090 0.157 0.000 1.090 245 c CA -0.461 55.899 56.329 0.053 0.000 1.510 245 c CB -1.862 40.682 42.510 0.057 0.000 1.543 245 c HN 0.325 nan 8.230 nan 0.000 0.533 246 H N 1.544 120.665 119.070 0.085 0.000 2.865 246 H HA 0.363 4.920 4.556 0.003 0.000 0.372 246 H C 0.039 175.457 175.328 0.150 0.000 1.173 246 H CA -0.902 55.231 56.048 0.143 0.000 1.147 246 H CB 0.738 30.605 29.762 0.175 0.000 1.805 246 H HN 0.254 nan 8.280 nan 0.000 0.553 247 L N 0.500 121.893 121.223 0.283 0.000 2.131 247 L HA 0.330 4.671 4.340 0.002 0.000 0.206 247 L C 0.978 177.980 176.870 0.220 0.000 1.087 247 L CA 1.195 56.155 54.840 0.200 0.000 0.767 247 L CB -0.181 42.014 42.059 0.227 0.000 0.917 247 L HN 0.786 nan 8.230 nan 0.000 0.441 248 A N -0.616 122.435 122.820 0.384 0.000 2.567 248 A HA 0.404 4.725 4.320 0.002 0.000 0.291 248 A C -1.582 176.175 177.584 0.288 0.000 1.048 248 A CA -0.518 51.715 52.037 0.326 0.000 0.661 248 A CB 1.116 20.189 19.000 0.121 0.000 1.288 248 A HN 0.052 nan 8.150 nan 0.000 0.424 249 Q N 0.751 120.622 119.800 0.117 0.000 2.293 249 Q HA 0.678 5.019 4.340 0.002 0.000 0.261 249 Q C -0.939 174.878 176.000 -0.304 0.000 0.960 249 Q CA -0.623 55.092 55.803 -0.147 0.000 0.882 249 Q CB 1.526 30.177 28.738 -0.146 0.000 1.275 249 Q HN 1.317 nan 8.270 nan 0.000 0.445 250 V N 0.875 120.477 119.914 -0.520 0.000 3.074 250 V HA 0.729 4.851 4.120 0.002 0.000 0.314 250 V C -2.637 173.099 176.094 -0.596 0.000 1.117 250 V CA -2.528 59.358 62.300 -0.689 0.000 1.014 250 V CB 1.441 32.724 31.823 -0.901 0.000 1.057 250 V HN 0.768 nan 8.190 nan 0.000 0.438 251 P HA 0.240 nan 4.420 nan 0.000 0.278 251 P C 0.038 177.370 177.300 0.054 0.000 1.238 251 P CA 0.121 63.117 63.100 -0.175 0.000 0.794 251 P CB 1.209 32.798 31.700 -0.185 0.000 0.955 252 S N 2.347 118.176 115.700 0.214 0.000 2.580 252 S HA 0.050 4.522 4.470 0.002 0.000 0.266 252 S C 0.350 175.366 174.600 0.693 0.000 1.354 252 S CA -0.205 58.284 58.200 0.480 0.000 1.008 252 S CB -0.486 62.688 63.200 -0.044 0.000 0.898 252 S HN 0.467 nan 8.310 nan 0.000 0.555 253 H N 0.257 119.660 119.070 0.555 0.000 2.757 253 H HA 0.510 5.067 4.556 0.003 0.000 0.370 253 H C 0.393 175.955 175.328 0.391 0.000 1.172 253 H CA -0.042 56.292 56.048 0.477 0.000 1.426 253 H CB 0.626 30.672 29.762 0.473 0.000 1.438 253 H HN 0.899 nan 8.280 nan 0.000 0.612 254 A N 1.788 124.845 122.820 0.395 0.000 2.539 254 A HA 0.451 4.773 4.320 0.002 0.000 0.296 254 A C -0.852 176.869 177.584 0.229 0.000 1.073 254 A CA -0.695 51.479 52.037 0.228 0.000 0.700 254 A CB 1.312 20.207 19.000 -0.174 0.000 1.296 254 A HN 0.423 nan 8.150 nan 0.000 0.405 255 V N 1.538 121.601 119.914 0.249 0.000 2.546 255 V HA 0.493 4.614 4.120 0.002 0.000 0.284 255 V C 0.319 176.448 176.094 0.058 0.000 1.050 255 V CA -0.106 62.332 62.300 0.230 0.000 0.981 255 V CB 1.063 33.080 31.823 0.323 0.000 0.990 255 V HN 1.122 nan 8.190 nan 0.000 0.474 256 V N 2.125 122.031 119.914 -0.012 0.000 2.769 256 V HA 1.068 5.190 4.120 0.002 0.000 0.312 256 V C -0.165 175.869 176.094 -0.099 0.000 1.061 256 V CA -0.415 61.849 62.300 -0.059 0.000 0.931 256 V CB 1.517 33.305 31.823 -0.059 0.000 1.010 256 V HN 1.139 nan 8.190 nan 0.000 0.433 257 A N 3.692 126.464 122.820 -0.079 0.000 2.524 257 A HA 0.839 5.160 4.320 0.002 0.000 0.286 257 A C -0.125 177.424 177.584 -0.058 0.000 1.203 257 A CA -1.251 50.737 52.037 -0.082 0.000 0.736 257 A CB 1.366 20.330 19.000 -0.060 0.000 1.322 257 A HN 0.935 nan 8.150 nan 0.000 0.424 258 R N 0.022 120.493 120.500 -0.049 0.000 2.734 258 R HA 0.227 4.569 4.340 0.002 0.000 0.266 258 R C 0.956 177.238 176.300 -0.029 0.000 1.044 258 R CA 0.316 56.397 56.100 -0.032 0.000 1.128 258 R CB 0.511 30.795 30.300 -0.027 0.000 1.010 258 R HN 0.733 nan 8.270 nan 0.000 0.461 259 S N 0.458 116.144 115.700 -0.024 0.000 2.357 259 S HA -0.024 4.447 4.470 0.002 0.000 0.221 259 S C 0.499 175.084 174.600 -0.025 0.000 1.031 259 S CA 0.639 58.823 58.200 -0.026 0.000 0.982 259 S CB 0.453 63.639 63.200 -0.024 0.000 0.853 259 S HN 0.314 nan 8.310 nan 0.000 0.458 260 V N 2.593 122.494 119.914 -0.022 0.000 2.384 260 V HA 0.386 4.507 4.120 0.002 0.000 0.287 260 V C -0.421 175.663 176.094 -0.018 0.000 1.020 260 V CA -0.526 61.763 62.300 -0.020 0.000 0.850 260 V CB 1.157 32.968 31.823 -0.020 0.000 0.987 260 V HN 0.371 nan 8.190 nan 0.000 0.436 261 D N 3.938 124.329 120.400 -0.016 0.000 2.737 261 D HA -0.136 4.505 4.640 0.002 0.000 0.243 261 D C 1.167 177.458 176.300 -0.015 0.000 1.109 261 D CA 1.145 55.138 54.000 -0.013 0.000 0.702 261 D CB -0.960 39.832 40.800 -0.012 0.000 1.068 261 D HN 0.870 nan 8.370 nan 0.000 0.432 262 G N 0.392 109.183 108.800 -0.016 0.000 2.986 262 G HA2 0.091 4.053 3.960 0.002 0.000 0.213 262 G HA3 0.091 4.053 3.960 0.002 0.000 0.213 262 G C 0.802 175.692 174.900 -0.015 0.000 1.156 262 G CA 0.438 45.525 45.100 -0.022 0.000 0.763 262 G HN 0.368 nan 8.290 nan 0.000 0.547 263 K N -0.529 119.869 120.400 -0.003 0.000 3.192 263 K HA -0.209 4.112 4.320 0.002 0.000 0.278 263 K C 1.259 177.877 176.600 0.031 0.000 1.164 263 K CA 0.676 56.970 56.287 0.011 0.000 0.816 263 K CB -1.084 31.419 32.500 0.004 0.000 1.256 263 K HN 0.425 nan 8.250 nan 0.000 0.497 264 E N 1.385 121.601 120.200 0.028 0.000 2.045 264 E HA -0.280 4.072 4.350 0.002 0.000 0.212 264 E C 1.716 178.382 176.600 0.110 0.000 1.039 264 E CA 2.210 58.639 56.400 0.049 0.000 0.860 264 E CB -0.079 29.630 29.700 0.015 0.000 0.776 264 E HN 0.607 nan 8.360 nan 0.000 0.467 265 D N 0.656 121.115 120.400 0.098 0.000 2.158 265 D HA -0.225 4.417 4.640 0.002 0.000 0.197 265 D C 2.107 178.504 176.300 0.161 0.000 0.995 265 D CA 1.052 55.142 54.000 0.150 0.000 0.846 265 D CB -0.442 40.418 40.800 0.099 0.000 0.941 265 D HN 0.223 nan 8.370 nan 0.000 0.456 266 L N 0.170 121.453 121.223 0.101 0.000 2.027 266 L HA -0.052 4.289 4.340 0.002 0.000 0.206 266 L C 2.787 179.710 176.870 0.089 0.000 1.074 266 L CA 0.953 55.837 54.840 0.073 0.000 0.745 266 L CB -0.211 41.873 42.059 0.043 0.000 0.898 266 L HN -0.026 nan 8.230 nan 0.000 0.433 267 I N -1.526 119.114 120.570 0.117 0.000 2.179 267 I HA -0.366 3.805 4.170 0.002 0.000 0.242 267 I C 2.269 178.496 176.117 0.182 0.000 1.088 267 I CA 1.623 63.016 61.300 0.155 0.000 1.357 267 I CB -0.447 37.639 38.000 0.142 0.000 1.051 267 I HN 0.570 nan 8.210 nan 0.000 0.409 268 W N 2.250 123.574 121.300 0.041 0.000 2.436 268 W HA -0.165 4.497 4.660 0.002 0.000 0.284 268 W C 2.260 178.809 176.519 0.050 0.000 1.225 268 W CA 1.105 58.471 57.345 0.036 0.000 1.271 268 W CB -0.022 29.455 29.460 0.028 0.000 1.114 268 W HN 0.066 nan 8.180 nan 0.000 0.559 269 K N 0.395 120.777 120.400 -0.030 0.000 2.057 269 K HA -0.245 4.077 4.320 0.002 0.000 0.207 269 K C 2.072 178.568 176.600 -0.174 0.000 1.049 269 K CA 1.768 57.987 56.287 -0.112 0.000 0.931 269 K CB -0.662 31.845 32.500 0.011 0.000 0.714 269 K HN 0.135 nan 8.250 nan 0.000 0.440 270 L N 1.339 122.506 121.223 -0.093 0.000 2.017 270 L HA -0.153 4.189 4.340 0.002 0.000 0.208 270 L C 1.890 178.736 176.870 -0.040 0.000 1.073 270 L CA 1.549 56.360 54.840 -0.048 0.000 0.745 270 L CB -0.368 41.685 42.059 -0.010 0.000 0.894 270 L HN 0.117 nan 8.230 nan 0.000 0.432 271 L N -0.337 120.798 121.223 -0.146 0.000 2.046 271 L HA -0.192 4.150 4.340 0.002 0.000 0.208 271 L C 2.788 179.468 176.870 -0.317 0.000 1.077 271 L CA 1.568 56.250 54.840 -0.264 0.000 0.747 271 L CB -0.937 40.775 42.059 -0.579 0.000 0.896 271 L HN 0.586 nan 8.230 nan 0.000 0.432 272 S N -0.672 114.612 115.700 -0.692 0.000 2.399 272 S HA -0.196 4.276 4.470 0.002 0.000 0.231 272 S C 2.081 176.553 174.600 -0.214 0.000 1.022 272 S CA 0.903 58.753 58.200 -0.584 0.000 0.983 272 S CB -0.147 62.553 63.200 -0.833 0.000 0.803 272 S HN 0.166 nan 8.310 nan 0.000 0.480 273 K N 2.152 122.458 120.400 -0.157 0.000 2.031 273 K HA 0.338 4.660 4.320 0.002 0.000 0.205 273 K C 2.407 179.016 176.600 0.015 0.000 1.049 273 K CA 1.388 57.640 56.287 -0.058 0.000 0.939 273 K CB -1.416 31.065 32.500 -0.032 0.000 0.717 273 K HN 0.409 nan 8.250 nan 0.000 0.438 274 A N 1.628 124.529 122.820 0.136 0.000 1.917 274 A HA -0.266 4.055 4.320 0.002 0.000 0.219 274 A C 2.099 179.795 177.584 0.187 0.000 1.182 274 A CA 2.293 54.532 52.037 0.337 0.000 0.633 274 A CB -0.680 18.638 19.000 0.530 0.000 0.819 274 A HN 0.622 nan 8.150 nan 0.000 0.448 275 Q N -0.641 119.229 119.800 0.116 0.000 2.230 275 Q HA -0.137 4.204 4.340 0.002 0.000 0.202 275 Q C 1.855 177.881 176.000 0.043 0.000 0.963 275 Q CA 1.399 57.272 55.803 0.117 0.000 0.866 275 Q CB -0.420 28.449 28.738 0.218 0.000 0.931 275 Q HN 0.816 nan 8.270 nan 0.000 0.452 276 E N 0.689 120.881 120.200 -0.014 0.000 2.216 276 E HA -0.158 4.193 4.350 0.002 0.000 0.192 276 E C 1.418 177.932 176.600 -0.144 0.000 0.988 276 E CA 0.802 57.169 56.400 -0.055 0.000 0.834 276 E CB 0.268 29.937 29.700 -0.052 0.000 0.772 276 E HN 0.175 nan 8.360 nan 0.000 0.479 277 K N -0.600 119.632 120.400 -0.282 0.000 2.214 277 K HA 0.105 4.427 4.320 0.002 0.000 0.201 277 K C 0.245 176.386 176.600 -0.766 0.000 1.049 277 K CA 0.658 56.560 56.287 -0.642 0.000 0.978 277 K CB 0.349 32.214 32.500 -1.059 0.000 0.842 277 K HN 0.067 nan 8.250 nan 0.000 0.474 278 F N -0.324 119.661 119.950 0.058 0.000 2.841 278 F HA 0.437 4.966 4.527 0.003 0.000 0.358 278 F C 0.764 176.529 175.800 -0.057 0.000 1.261 278 F CA -1.011 56.998 58.000 0.014 0.000 1.233 278 F CB 0.349 39.387 39.000 0.063 0.000 1.008 278 F HN -0.110 nan 8.300 nan 0.000 0.507 279 G N 0.195 109.054 108.800 0.099 0.000 2.553 279 G HA2 0.203 4.165 3.960 0.002 0.000 0.278 279 G HA3 0.203 4.165 3.960 0.002 0.000 0.278 279 G C -0.382 174.600 174.900 0.137 0.000 1.349 279 G CA -0.736 44.467 45.100 0.171 0.000 1.037 279 G HN 0.130 nan 8.290 nan 0.000 0.508 280 K N 0.298 120.762 120.400 0.106 0.000 2.448 280 K HA -0.000 4.321 4.320 0.002 0.000 0.278 280 K C 0.746 177.345 176.600 -0.001 0.000 1.009 280 K CA 0.436 56.732 56.287 0.016 0.000 0.995 280 K CB -0.010 32.435 32.500 -0.091 0.000 0.917 280 K HN 0.690 nan 8.250 nan 0.000 0.481 281 N N 0.924 119.622 118.700 -0.004 0.000 2.900 281 N HA -0.226 4.516 4.740 0.002 0.000 0.240 281 N C -0.537 174.978 175.510 0.007 0.000 0.953 281 N CA 1.168 54.215 53.050 -0.005 0.000 0.950 281 N CB -0.376 38.101 38.487 -0.016 0.000 1.102 281 N HN 0.572 nan 8.380 nan 0.000 0.593 282 K N 1.146 121.558 120.400 0.019 0.000 2.362 282 K HA 0.320 4.642 4.320 0.002 0.000 0.245 282 K C 0.553 177.182 176.600 0.048 0.000 1.040 282 K CA -0.385 55.915 56.287 0.023 0.000 0.961 282 K CB 0.325 32.834 32.500 0.016 0.000 1.252 282 K HN -0.074 nan 8.250 nan 0.000 0.503 283 S N 0.377 116.114 115.700 0.061 0.000 2.952 283 S HA -0.107 4.365 4.470 0.002 0.000 0.351 283 S C 1.001 175.684 174.600 0.139 0.000 1.211 283 S CA 0.355 58.622 58.200 0.112 0.000 1.002 283 S CB 0.032 63.330 63.200 0.163 0.000 0.702 283 S HN 0.801 nan 8.310 nan 0.000 0.495 284 G N 1.595 110.459 108.800 0.106 0.000 3.371 284 G HA2 0.151 4.112 3.960 0.002 0.000 0.248 284 G HA3 0.151 4.112 3.960 0.002 0.000 0.248 284 G C 1.110 176.064 174.900 0.091 0.000 1.161 284 G CA 0.222 45.369 45.100 0.079 0.000 0.796 284 G HN 0.659 nan 8.290 nan 0.000 0.539 285 S N 0.093 115.883 115.700 0.149 0.000 2.348 285 S HA 0.204 4.676 4.470 0.002 0.000 0.219 285 S C 0.455 175.155 174.600 0.165 0.000 1.033 285 S CA 0.177 58.466 58.200 0.149 0.000 0.974 285 S CB -0.108 63.205 63.200 0.189 0.000 0.868 285 S HN 0.289 nan 8.310 nan 0.000 0.459 286 F N 2.158 122.112 119.950 0.006 0.000 2.507 286 F HA 0.671 5.199 4.527 0.002 0.000 0.328 286 F C -1.171 174.580 175.800 -0.081 0.000 1.136 286 F CA -0.850 57.089 58.000 -0.101 0.000 0.930 286 F CB 1.521 40.371 39.000 -0.249 0.000 1.166 286 F HN -0.023 nan 8.300 nan 0.000 0.436 287 Q N 5.487 124.821 119.800 -0.776 0.000 2.290 287 Q HA 0.325 4.667 4.340 0.002 0.000 0.259 287 Q C 0.614 175.957 176.000 -1.096 0.000 0.941 287 Q CA -0.464 54.952 55.803 -0.646 0.000 0.912 287 Q CB 1.920 30.477 28.738 -0.303 0.000 1.244 287 Q HN 0.927 nan 8.270 nan 0.000 0.441 288 L N 2.212 122.901 121.223 -0.891 0.000 2.056 288 L HA 0.039 4.380 4.340 0.002 0.000 0.207 288 L C 0.210 176.595 176.870 -0.809 0.000 1.078 288 L CA 1.701 55.950 54.840 -0.984 0.000 0.749 288 L CB 0.130 41.617 42.059 -0.953 0.000 0.901 288 L HN 0.671 nan 8.230 nan 0.000 0.433 289 F N 0.219 120.003 119.950 -0.276 0.000 2.980 289 F HA 0.561 5.089 4.527 0.002 0.000 0.299 289 F C 0.795 176.499 175.800 -0.160 0.000 1.211 289 F CA -0.166 57.731 58.000 -0.171 0.000 1.328 289 F CB -0.204 38.684 39.000 -0.187 0.000 1.154 289 F HN 0.027 nan 8.300 nan 0.000 0.528 290 G N -0.652 108.084 108.800 -0.106 0.000 2.746 290 G HA2 0.559 4.520 3.960 0.002 0.000 0.297 290 G HA3 0.559 4.520 3.960 0.002 0.000 0.297 290 G C -1.323 173.512 174.900 -0.107 0.000 1.426 290 G CA -0.738 44.308 45.100 -0.090 0.000 0.989 290 G HN 0.045 nan 8.290 nan 0.000 0.520 291 S N 1.398 117.067 115.700 -0.051 0.000 2.566 291 S HA 0.779 5.251 4.470 0.002 0.000 0.298 291 S C -2.633 171.957 174.600 -0.016 0.000 1.083 291 S CA -1.145 57.038 58.200 -0.029 0.000 0.978 291 S CB 2.083 65.285 63.200 0.003 0.000 1.073 291 S HN 0.520 nan 8.310 nan 0.000 0.491 292 P HA 0.271 nan 4.420 nan 0.000 0.271 292 P C -2.688 174.620 177.300 0.012 0.000 1.233 292 P CA -1.080 62.023 63.100 0.005 0.000 0.789 292 P CB -0.843 30.865 31.700 0.015 0.000 0.951 293 P HA -0.039 nan 4.420 nan 0.000 0.263 293 P C 1.090 178.406 177.300 0.027 0.000 1.175 293 P CA 1.758 64.869 63.100 0.018 0.000 0.761 293 P CB -0.137 31.573 31.700 0.016 0.000 0.794 294 G N 1.708 110.529 108.800 0.034 0.000 2.245 294 G HA2 -0.290 3.671 3.960 0.002 0.000 0.264 294 G HA3 -0.290 3.671 3.960 0.002 0.000 0.264 294 G C 0.138 175.071 174.900 0.055 0.000 0.985 294 G CA 0.044 45.172 45.100 0.046 0.000 0.625 294 G HN 0.588 nan 8.290 nan 0.000 0.536 295 Q N 0.161 119.989 119.800 0.048 0.000 2.266 295 Q HA 0.743 5.084 4.340 0.002 0.000 0.261 295 Q C 0.284 176.316 176.000 0.053 0.000 0.985 295 Q CA -0.831 55.006 55.803 0.056 0.000 0.873 295 Q CB 1.174 29.942 28.738 0.049 0.000 1.306 295 Q HN 0.552 nan 8.270 nan 0.000 0.447 296 R N 1.049 121.591 120.500 0.070 0.000 2.668 296 R HA 0.317 4.658 4.340 0.002 0.000 0.272 296 R C -1.248 175.101 176.300 0.082 0.000 1.019 296 R CA -0.907 55.231 56.100 0.063 0.000 0.894 296 R CB 0.958 31.298 30.300 0.066 0.000 1.228 296 R HN 0.624 nan 8.270 nan 0.000 0.460 297 D N 1.452 121.894 120.400 0.071 0.000 2.697 297 D HA -0.163 4.478 4.640 0.002 0.000 0.235 297 D C -0.394 175.963 176.300 0.096 0.000 1.167 297 D CA 0.927 54.987 54.000 0.100 0.000 0.656 297 D CB -0.783 40.102 40.800 0.141 0.000 1.025 297 D HN 0.386 nan 8.370 nan 0.000 0.419 298 L N 0.437 121.690 121.223 0.049 0.000 2.313 298 L HA 0.233 4.575 4.340 0.002 0.000 0.282 298 L C 2.060 178.872 176.870 -0.097 0.000 1.092 298 L CA -0.526 54.321 54.840 0.011 0.000 0.831 298 L CB 0.650 42.711 42.059 0.004 0.000 1.159 298 L HN 0.251 nan 8.230 nan 0.000 0.442 299 L N 1.653 122.790 121.223 -0.143 0.000 3.153 299 L HA -0.350 3.991 4.340 0.002 0.000 0.369 299 L C -0.320 176.184 176.870 -0.609 0.000 3.110 299 L CA 1.573 56.124 54.840 -0.481 0.000 2.423 299 L CB -1.063 40.447 42.059 -0.916 0.000 2.474 299 L HN 0.402 nan 8.230 nan 0.000 0.797 300 F N -0.196 119.817 119.950 0.105 0.000 2.563 300 F HA 0.557 5.086 4.527 0.003 0.000 0.316 300 F C 0.422 176.351 175.800 0.216 0.000 1.076 300 F CA -1.081 57.061 58.000 0.238 0.000 0.921 300 F CB 1.227 40.376 39.000 0.247 0.000 1.209 300 F HN -0.173 nan 8.300 nan 0.000 0.462 301 K N 1.791 122.447 120.400 0.426 0.000 2.489 301 K HA 0.025 4.347 4.320 0.002 0.000 0.278 301 K C -0.538 176.148 176.600 0.144 0.000 1.000 301 K CA 0.051 56.453 56.287 0.192 0.000 1.012 301 K CB 0.116 32.628 32.500 0.019 0.000 0.903 301 K HN 0.441 nan 8.250 nan 0.000 0.485 302 D N 2.629 123.050 120.400 0.034 0.000 2.423 302 D HA -0.017 4.624 4.640 0.002 0.000 0.238 302 D C -0.088 176.158 176.300 -0.089 0.000 1.142 302 D CA 0.689 54.692 54.000 0.005 0.000 0.884 302 D CB 0.606 41.385 40.800 -0.036 0.000 1.199 302 D HN 0.697 nan 8.370 nan 0.000 0.438 303 S N -1.120 114.546 115.700 -0.057 0.000 3.561 303 S HA -0.180 4.291 4.470 0.002 0.000 0.318 303 S C 0.258 174.701 174.600 -0.261 0.000 1.181 303 S CA 0.591 58.706 58.200 -0.143 0.000 0.916 303 S CB -1.571 61.528 63.200 -0.168 0.000 0.966 303 S HN 0.759 nan 8.310 nan 0.000 0.550 304 A N -0.044 122.549 122.820 -0.378 0.000 2.354 304 A HA 0.697 5.019 4.320 0.002 0.000 0.269 304 A C 1.109 178.065 177.584 -1.047 0.000 1.109 304 A CA -0.387 51.295 52.037 -0.592 0.000 0.800 304 A CB 0.241 18.860 19.000 -0.636 0.000 1.045 304 A HN 0.264 nan 8.150 nan 0.000 0.489 305 L N 1.687 122.495 121.223 -0.692 0.000 2.179 305 L HA 0.280 4.622 4.340 0.002 0.000 0.208 305 L C 1.452 177.902 176.870 -0.700 0.000 1.096 305 L CA 2.183 56.686 54.840 -0.561 0.000 0.779 305 L CB -0.504 41.376 42.059 -0.298 0.000 0.922 305 L HN 1.086 nan 8.230 nan 0.000 0.443 306 G N -2.971 105.285 108.800 -0.906 0.000 2.367 306 G HA2 0.217 4.178 3.960 0.002 0.000 0.272 306 G HA3 0.217 4.178 3.960 0.002 0.000 0.272 306 G C -1.587 172.933 174.900 -0.634 0.000 1.271 306 G CA -0.828 43.851 45.100 -0.702 0.000 0.893 306 G HN -0.193 nan 8.290 nan 0.000 0.485 307 F N -0.369 119.663 119.950 0.136 0.000 2.579 307 F HA 0.833 5.362 4.527 0.002 0.000 0.324 307 F C 0.179 176.199 175.800 0.368 0.000 1.058 307 F CA -0.989 57.163 58.000 0.253 0.000 0.944 307 F CB 2.255 41.458 39.000 0.339 0.000 1.245 307 F HN 0.334 nan 8.300 nan 0.000 0.477 308 L N 2.068 123.634 121.223 0.571 0.000 2.356 308 L HA 0.523 4.864 4.340 0.002 0.000 0.277 308 L C -0.438 176.554 176.870 0.202 0.000 0.996 308 L CA -0.935 54.138 54.840 0.389 0.000 0.822 308 L CB 1.928 44.189 42.059 0.338 0.000 1.256 308 L HN 0.695 nan 8.230 nan 0.000 0.413 309 R N 4.494 124.819 120.500 -0.292 0.000 2.347 309 R HA 0.412 4.753 4.340 0.002 0.000 0.304 309 R C -0.992 175.066 176.300 -0.405 0.000 1.072 309 R CA -0.186 55.454 56.100 -0.766 0.000 0.980 309 R CB 0.509 29.916 30.300 -1.488 0.000 0.986 309 R HN 0.529 nan 8.270 nan 0.000 0.448 310 I N 7.367 127.698 120.570 -0.399 0.000 2.365 310 I HA 0.293 4.464 4.170 0.002 0.000 0.291 310 I C -1.805 174.022 176.117 -0.484 0.000 1.004 310 I CA -2.609 58.330 61.300 -0.602 0.000 1.311 310 I CB 1.608 39.361 38.000 -0.412 0.000 1.401 310 I HN 0.566 nan 8.210 nan 0.000 0.491 311 P HA 0.092 nan 4.420 nan 0.000 0.269 311 P C 0.526 177.697 177.300 -0.214 0.000 1.209 311 P CA -0.015 62.906 63.100 -0.299 0.000 0.776 311 P CB 0.696 32.253 31.700 -0.238 0.000 0.876 312 S N 1.350 116.962 115.700 -0.146 0.000 2.407 312 S HA -0.178 4.293 4.470 0.002 0.000 0.235 312 S C 1.599 176.149 174.600 -0.082 0.000 1.036 312 S CA 1.342 59.480 58.200 -0.103 0.000 1.013 312 S CB -0.340 62.816 63.200 -0.074 0.000 0.820 312 S HN 0.461 nan 8.310 nan 0.000 0.476 313 K N 1.056 121.410 120.400 -0.076 0.000 2.365 313 K HA 0.124 4.445 4.320 0.002 0.000 0.197 313 K C 0.602 177.178 176.600 -0.040 0.000 1.042 313 K CA 0.116 56.372 56.287 -0.052 0.000 0.987 313 K CB -0.312 32.163 32.500 -0.040 0.000 0.779 313 K HN 0.385 nan 8.250 nan 0.000 0.484 314 V N 2.912 122.792 119.914 -0.057 0.000 2.408 314 V HA 0.111 4.233 4.120 0.002 0.000 0.267 314 V C -0.505 175.594 176.094 0.008 0.000 1.047 314 V CA -0.724 61.572 62.300 -0.007 0.000 0.937 314 V CB 0.475 32.297 31.823 -0.002 0.000 0.999 314 V HN 0.165 nan 8.190 nan 0.000 0.472 315 D N 4.449 124.872 120.400 0.038 0.000 2.549 315 D HA 0.373 5.015 4.640 0.002 0.000 0.270 315 D C 1.217 177.578 176.300 0.101 0.000 1.181 315 D CA 0.028 54.049 54.000 0.035 0.000 1.070 315 D CB 0.990 41.797 40.800 0.013 0.000 1.154 315 D HN 0.438 nan 8.370 nan 0.000 0.602 316 S N -0.188 115.562 115.700 0.082 0.000 2.378 316 S HA -0.265 4.207 4.470 0.002 0.000 0.229 316 S C 2.061 176.790 174.600 0.215 0.000 1.052 316 S CA 1.802 60.089 58.200 0.146 0.000 1.084 316 S CB -1.061 62.182 63.200 0.072 0.000 0.950 316 S HN 0.718 nan 8.310 nan 0.000 0.440 317 A N 1.640 124.549 122.820 0.148 0.000 1.877 317 A HA 0.019 4.340 4.320 0.002 0.000 0.216 317 A C 2.283 179.955 177.584 0.146 0.000 1.186 317 A CA 1.422 53.553 52.037 0.155 0.000 0.620 317 A CB -0.810 18.250 19.000 0.099 0.000 0.822 317 A HN 0.459 nan 8.150 nan 0.000 0.443 318 L N -2.337 118.966 121.223 0.133 0.000 2.027 318 L HA -0.176 4.166 4.340 0.002 0.000 0.206 318 L C 2.600 179.575 176.870 0.175 0.000 1.074 318 L CA 1.804 56.719 54.840 0.125 0.000 0.745 318 L CB -0.689 41.432 42.059 0.103 0.000 0.898 318 L HN 0.588 nan 8.230 nan 0.000 0.433 319 Y N 0.855 121.229 120.300 0.124 0.000 2.151 319 Y HA -0.286 4.265 4.550 0.002 0.000 0.284 319 Y C 2.333 178.346 175.900 0.189 0.000 1.166 319 Y CA 1.628 59.835 58.100 0.178 0.000 1.163 319 Y CB -0.225 38.332 38.460 0.162 0.000 0.974 319 Y HN 0.025 nan 8.280 nan 0.000 0.511 320 L N -0.293 121.052 121.223 0.203 0.000 2.141 320 L HA 0.043 4.385 4.340 0.002 0.000 0.209 320 L C 1.292 178.219 176.870 0.095 0.000 1.094 320 L CA 0.782 55.729 54.840 0.179 0.000 0.763 320 L CB -1.214 40.986 42.059 0.235 0.000 0.908 320 L HN 0.501 nan 8.230 nan 0.000 0.437 321 G N -1.395 107.444 108.800 0.065 0.000 2.663 321 G HA2 -0.218 3.743 3.960 0.002 0.000 0.686 321 G HA3 -0.218 3.743 3.960 0.002 0.000 0.686 321 G C 0.294 175.225 174.900 0.052 0.000 1.246 321 G CA -0.223 44.898 45.100 0.036 0.000 0.795 321 G HN -0.055 nan 8.290 nan 0.000 0.627 322 S N -0.378 115.340 115.700 0.029 0.000 2.356 322 S HA -0.101 4.371 4.470 0.002 0.000 0.223 322 S C 2.527 177.146 174.600 0.033 0.000 1.032 322 S CA 2.032 60.247 58.200 0.025 0.000 1.005 322 S CB -0.233 62.974 63.200 0.012 0.000 0.867 322 S HN 0.647 nan 8.310 nan 0.000 0.449 323 R N -0.805 119.718 120.500 0.038 0.000 2.097 323 R HA -0.147 4.195 4.340 0.002 0.000 0.236 323 R C 2.288 178.654 176.300 0.110 0.000 1.135 323 R CA 2.103 58.234 56.100 0.052 0.000 0.934 323 R CB -0.659 29.661 30.300 0.033 0.000 0.846 323 R HN 0.470 nan 8.270 nan 0.000 0.431 324 Y N 1.207 121.480 120.300 -0.044 0.000 2.181 324 Y HA -0.144 4.407 4.550 0.002 0.000 0.288 324 Y C 2.015 177.875 175.900 -0.067 0.000 1.146 324 Y CA 1.069 59.137 58.100 -0.054 0.000 1.164 324 Y CB -0.573 37.854 38.460 -0.054 0.000 0.982 324 Y HN 0.063 nan 8.280 nan 0.000 0.515 325 L N -0.865 120.330 121.223 -0.046 0.000 2.079 325 L HA -0.278 4.064 4.340 0.002 0.000 0.210 325 L C 2.110 178.912 176.870 -0.115 0.000 1.081 325 L CA 2.096 56.860 54.840 -0.127 0.000 0.752 325 L CB -0.605 41.458 42.059 0.007 0.000 0.896 325 L HN 0.238 nan 8.230 nan 0.000 0.433 326 T N -0.419 114.108 114.554 -0.044 0.000 2.737 326 T HA -0.134 4.217 4.350 0.002 0.000 0.265 326 T C 1.897 176.565 174.700 -0.054 0.000 1.038 326 T CA 1.175 63.256 62.100 -0.032 0.000 1.144 326 T CB -0.217 68.648 68.868 -0.005 0.000 0.866 326 T HN 0.503 nan 8.240 nan 0.000 0.434 327 A N 1.510 124.306 122.820 -0.040 0.000 1.865 327 A HA -0.046 4.275 4.320 0.002 0.000 0.217 327 A C 2.321 179.834 177.584 -0.118 0.000 1.191 327 A CA 1.383 53.402 52.037 -0.031 0.000 0.623 327 A CB -0.992 18.051 19.000 0.072 0.000 0.826 327 A HN 0.469 nan 8.150 nan 0.000 0.444 328 L N -0.776 120.272 121.223 -0.291 0.000 2.012 328 L HA -0.234 4.108 4.340 0.002 0.000 0.210 328 L C 2.672 179.359 176.870 -0.305 0.000 1.073 328 L CA 1.846 56.411 54.840 -0.459 0.000 0.748 328 L CB -0.551 40.900 42.059 -1.013 0.000 0.891 328 L HN 0.379 nan 8.230 nan 0.000 0.431 329 K N 0.238 120.506 120.400 -0.221 0.000 2.032 329 K HA -0.179 4.142 4.320 0.002 0.000 0.209 329 K C 1.777 178.365 176.600 -0.020 0.000 1.048 329 K CA 1.698 57.950 56.287 -0.058 0.000 0.927 329 K CB -0.345 32.149 32.500 -0.011 0.000 0.712 329 K HN 0.465 nan 8.250 nan 0.000 0.441 330 N N 0.687 119.368 118.700 -0.031 0.000 2.364 330 N HA -0.121 4.621 4.740 0.002 0.000 0.183 330 N C 1.680 177.209 175.510 0.032 0.000 1.022 330 N CA 0.373 53.419 53.050 -0.006 0.000 0.883 330 N CB 0.062 38.541 38.487 -0.014 0.000 0.965 330 N HN 0.137 nan 8.380 nan 0.000 0.438 331 L N 0.909 122.150 121.223 0.030 0.000 2.131 331 L HA -0.018 4.324 4.340 0.002 0.000 0.206 331 L C 2.105 179.079 176.870 0.173 0.000 1.087 331 L CA 0.841 55.744 54.840 0.105 0.000 0.767 331 L CB -0.192 41.887 42.059 0.034 0.000 0.917 331 L HN 0.233 nan 8.230 nan 0.000 0.441 332 R N 0.253 120.822 120.500 0.114 0.000 2.200 332 R HA 0.111 4.453 4.340 0.002 0.000 0.208 332 R C 0.343 176.713 176.300 0.115 0.000 1.033 332 R CA 0.241 56.427 56.100 0.143 0.000 1.000 332 R CB -0.265 30.126 30.300 0.152 0.000 0.906 332 R HN 0.420 nan 8.270 nan 0.000 0.462 333 E N 0.839 121.083 120.200 0.073 0.000 2.239 333 E HA 0.259 4.610 4.350 0.002 0.000 0.261 333 E C -0.436 176.153 176.600 -0.019 0.000 1.016 333 E CA -0.599 55.819 56.400 0.030 0.000 0.882 333 E CB 1.008 30.719 29.700 0.017 0.000 1.190 333 E HN -0.159 nan 8.360 nan 0.000 0.415 334 T N 0.590 115.115 114.554 -0.049 0.000 2.766 334 T HA 0.119 4.470 4.350 0.002 0.000 0.295 334 T C 1.104 175.736 174.700 -0.112 0.000 1.024 334 T CA 0.113 62.147 62.100 -0.109 0.000 1.018 334 T CB 0.941 69.756 68.868 -0.088 0.000 1.002 334 T HN 0.622 nan 8.240 nan 0.000 0.532 335 A N 0.723 123.452 122.820 -0.152 0.000 1.968 335 A HA -0.035 4.287 4.320 0.002 0.000 0.217 335 A C 2.034 179.565 177.584 -0.089 0.000 1.169 335 A CA 1.339 53.301 52.037 -0.126 0.000 0.638 335 A CB -0.443 18.465 19.000 -0.153 0.000 0.812 335 A HN 0.944 nan 8.150 nan 0.000 0.446 336 E N -0.670 119.480 120.200 -0.083 0.000 2.276 336 E HA 0.012 4.363 4.350 0.002 0.000 0.193 336 E C 1.560 178.131 176.600 -0.049 0.000 0.983 336 E CA 0.551 56.914 56.400 -0.062 0.000 0.861 336 E CB -0.322 29.343 29.700 -0.059 0.000 0.817 336 E HN 0.615 nan 8.360 nan 0.000 0.485 337 E N 0.696 120.867 120.200 -0.049 0.000 2.265 337 E HA -0.120 4.231 4.350 0.002 0.000 0.196 337 E C 1.786 178.369 176.600 -0.028 0.000 0.996 337 E CA 0.783 57.162 56.400 -0.034 0.000 0.832 337 E CB 0.247 29.929 29.700 -0.030 0.000 0.756 337 E HN 0.135 nan 8.360 nan 0.000 0.491 338 V N 0.184 120.077 119.914 -0.036 0.000 2.825 338 V HA -0.138 3.984 4.120 0.002 0.000 0.246 338 V C 2.078 178.151 176.094 -0.035 0.000 1.068 338 V CA 1.051 63.333 62.300 -0.031 0.000 1.088 338 V CB 0.173 31.974 31.823 -0.036 0.000 0.733 338 V HN 0.152 nan 8.190 nan 0.000 0.468 339 Q N 0.844 120.618 119.800 -0.042 0.000 2.119 339 Q HA -0.059 4.283 4.340 0.002 0.000 0.201 339 Q C 2.111 178.090 176.000 -0.036 0.000 0.972 339 Q CA 2.056 57.832 55.803 -0.045 0.000 0.847 339 Q CB -0.552 28.157 28.738 -0.048 0.000 0.903 339 Q HN 0.586 nan 8.270 nan 0.000 0.433 340 A N 0.336 123.139 122.820 -0.027 0.000 1.877 340 A HA -0.171 4.151 4.320 0.002 0.000 0.216 340 A C 2.112 179.691 177.584 -0.008 0.000 1.186 340 A CA 1.796 53.823 52.037 -0.016 0.000 0.620 340 A CB -0.562 18.428 19.000 -0.016 0.000 0.822 340 A HN 0.316 nan 8.150 nan 0.000 0.443 341 R N 0.129 120.623 120.500 -0.010 0.000 2.127 341 R HA -0.030 4.312 4.340 0.002 0.000 0.238 341 R C 2.056 178.357 176.300 0.003 0.000 1.134 341 R CA 1.694 57.793 56.100 -0.002 0.000 0.975 341 R CB -0.519 29.779 30.300 -0.004 0.000 0.865 341 R HN 0.535 nan 8.270 nan 0.000 0.447 342 R N -0.849 119.638 120.500 -0.021 0.000 2.127 342 R HA 0.163 4.505 4.340 0.002 0.000 0.217 342 R C 1.967 178.218 176.300 -0.081 0.000 1.074 342 R CA 0.946 57.013 56.100 -0.055 0.000 0.991 342 R CB -0.108 30.138 30.300 -0.090 0.000 0.895 342 R HN 0.268 nan 8.270 nan 0.000 0.450 343 A N 2.081 124.882 122.820 -0.032 0.000 2.014 343 A HA -0.103 4.218 4.320 0.002 0.000 0.218 343 A C 1.182 178.884 177.584 0.198 0.000 1.163 343 A CA 0.427 52.479 52.037 0.025 0.000 0.652 343 A CB -0.216 18.793 19.000 0.015 0.000 0.808 343 A HN 0.261 nan 8.150 nan 0.000 0.449 344 R N -1.118 119.467 120.500 0.142 0.000 2.596 344 R HA 0.623 4.965 4.340 0.002 0.000 0.267 344 R C -1.411 174.979 176.300 0.149 0.000 1.026 344 R CA -0.565 55.609 56.100 0.123 0.000 1.087 344 R CB 1.082 31.406 30.300 0.040 0.000 1.132 344 R HN -0.083 nan 8.270 nan 0.000 0.531 345 V N 1.915 121.871 119.914 0.070 0.000 2.417 345 V HA 0.285 4.407 4.120 0.002 0.000 0.291 345 V C -0.424 175.697 176.094 0.046 0.000 1.024 345 V CA -0.875 61.468 62.300 0.071 0.000 0.861 345 V CB 1.688 33.551 31.823 0.067 0.000 0.985 345 V HN 0.548 nan 8.190 nan 0.000 0.436 346 V N 4.694 124.640 119.914 0.052 0.000 2.328 346 V HA 0.289 4.410 4.120 0.002 0.000 0.278 346 V C -0.169 175.958 176.094 0.055 0.000 1.021 346 V CA -0.528 61.794 62.300 0.036 0.000 0.838 346 V CB 1.227 33.054 31.823 0.007 0.000 0.999 346 V HN 0.856 nan 8.190 nan 0.000 0.447 347 W N 4.857 126.101 121.300 -0.093 0.000 2.251 347 W HA 0.346 5.007 4.660 0.003 0.000 0.329 347 W C -0.186 176.322 176.519 -0.017 0.000 1.234 347 W CA -0.456 56.868 57.345 -0.036 0.000 1.228 347 W CB 1.648 31.087 29.460 -0.035 0.000 1.135 347 W HN 0.533 nan 8.180 nan 0.000 0.576 348 c N 5.517 123.943 118.600 -0.289 0.000 2.264 348 c HA 0.700 5.272 4.570 0.002 0.000 0.324 348 c C 0.319 174.427 174.090 0.031 0.000 1.267 348 c CA -0.350 55.908 56.329 -0.119 0.000 1.618 348 c CB -0.853 41.531 42.510 -0.210 0.000 2.278 348 c HN 0.563 nan 8.230 nan 0.000 0.499 349 A N 5.164 128.051 122.820 0.111 0.000 2.301 349 A HA 0.650 4.971 4.320 0.002 0.000 0.312 349 A C -0.456 177.154 177.584 0.043 0.000 1.182 349 A CA -0.296 51.824 52.037 0.139 0.000 0.826 349 A CB 0.686 19.776 19.000 0.149 0.000 1.134 349 A HN 0.809 nan 8.150 nan 0.000 0.501 350 V N 2.950 122.885 119.914 0.034 0.000 2.288 350 V HA 0.630 4.752 4.120 0.002 0.000 0.266 350 V C 0.784 176.862 176.094 -0.027 0.000 1.048 350 V CA 0.880 63.166 62.300 -0.024 0.000 0.842 350 V CB -0.549 31.246 31.823 -0.046 0.000 1.064 350 V HN 1.857 nan 8.190 nan 0.000 0.472 351 G N 6.952 115.731 108.800 -0.036 0.000 2.555 351 G HA2 -0.049 3.913 3.960 0.002 0.000 0.686 351 G HA3 -0.049 3.913 3.960 0.002 0.000 0.686 351 G C -2.168 172.729 174.900 -0.005 0.000 1.275 351 G CA -0.245 44.831 45.100 -0.040 0.000 0.871 351 G HN 0.418 nan 8.290 nan 0.000 0.603 352 P HA 0.015 nan 4.420 nan 0.000 0.217 352 P C 1.327 178.644 177.300 0.029 0.000 1.151 352 P CA 1.636 64.741 63.100 0.008 0.000 0.828 352 P CB 0.160 31.860 31.700 -0.001 0.000 0.788 353 E N 0.109 120.331 120.200 0.037 0.000 2.072 353 E HA -0.146 4.206 4.350 0.002 0.000 0.191 353 E C 2.129 178.777 176.600 0.080 0.000 0.985 353 E CA 0.855 57.291 56.400 0.059 0.000 0.801 353 E CB -0.231 29.511 29.700 0.069 0.000 0.750 353 E HN 0.382 nan 8.360 nan 0.000 0.452 354 E N 0.666 120.917 120.200 0.085 0.000 2.106 354 E HA -0.239 4.113 4.350 0.002 0.000 0.192 354 E C 2.200 178.870 176.600 0.117 0.000 0.984 354 E CA 0.970 57.437 56.400 0.113 0.000 0.806 354 E CB -0.028 29.743 29.700 0.118 0.000 0.750 354 E HN 0.219 nan 8.360 nan 0.000 0.458 355 Q N 1.551 121.403 119.800 0.086 0.000 2.096 355 Q HA -0.208 4.134 4.340 0.002 0.000 0.204 355 Q C 1.973 178.017 176.000 0.073 0.000 0.982 355 Q CA 1.674 57.523 55.803 0.078 0.000 0.850 355 Q CB 0.041 28.806 28.738 0.044 0.000 0.901 355 Q HN 0.003 nan 8.270 nan 0.000 0.422 356 K N 0.237 120.675 120.400 0.065 0.000 2.097 356 K HA -0.162 4.160 4.320 0.002 0.000 0.205 356 K C 2.142 178.788 176.600 0.077 0.000 1.050 356 K CA 1.408 57.729 56.287 0.057 0.000 0.938 356 K CB -0.061 32.470 32.500 0.051 0.000 0.718 356 K HN 0.203 nan 8.250 nan 0.000 0.442 357 K N 0.590 121.057 120.400 0.112 0.000 2.097 357 K HA -0.161 4.160 4.320 0.002 0.000 0.205 357 K C 2.257 178.968 176.600 0.185 0.000 1.050 357 K CA 1.336 57.720 56.287 0.161 0.000 0.938 357 K CB -0.209 32.393 32.500 0.171 0.000 0.718 357 K HN 0.167 nan 8.250 nan 0.000 0.442 358 c N 1.204 119.913 118.600 0.181 0.000 2.453 358 c HA -0.041 4.531 4.570 0.002 0.000 0.277 358 c C 2.590 176.722 174.090 0.070 0.000 1.262 358 c CA 1.033 57.486 56.329 0.206 0.000 1.718 358 c CB -0.698 41.935 42.510 0.206 0.000 2.031 358 c HN 0.568 nan 8.230 nan 0.000 0.480 359 Q N -0.274 119.545 119.800 0.031 0.000 2.181 359 Q HA -0.246 4.096 4.340 0.002 0.000 0.205 359 Q C 2.377 178.330 176.000 -0.080 0.000 0.980 359 Q CA 1.812 57.598 55.803 -0.027 0.000 0.862 359 Q CB -0.156 28.574 28.738 -0.013 0.000 0.905 359 Q HN 0.733 nan 8.270 nan 0.000 0.429 360 Q N -0.921 118.831 119.800 -0.081 0.000 2.046 360 Q HA -0.186 4.155 4.340 0.002 0.000 0.200 360 Q C 1.738 177.454 176.000 -0.472 0.000 0.975 360 Q CA 1.199 56.878 55.803 -0.208 0.000 0.836 360 Q CB -0.221 28.442 28.738 -0.125 0.000 0.896 360 Q HN 0.502 nan 8.270 nan 0.000 0.428 361 W N 0.871 121.733 121.300 -0.731 0.000 2.363 361 W HA -0.154 4.507 4.660 0.002 0.000 0.296 361 W C 2.364 178.554 176.519 -0.550 0.000 1.212 361 W CA 1.574 58.349 57.345 -0.951 0.000 1.260 361 W CB -0.826 28.372 29.460 -0.436 0.000 1.131 361 W HN 0.013 nan 8.180 nan 0.000 0.530 362 S N -0.099 115.426 115.700 -0.291 0.000 2.368 362 S HA -0.283 4.189 4.470 0.002 0.000 0.225 362 S C 1.939 176.410 174.600 -0.216 0.000 1.030 362 S CA 1.949 59.962 58.200 -0.310 0.000 0.999 362 S CB -0.441 62.633 63.200 -0.210 0.000 0.844 362 S HN 0.479 nan 8.310 nan 0.000 0.459 363 Q N -0.084 119.597 119.800 -0.199 0.000 2.050 363 Q HA -0.096 4.245 4.340 0.002 0.000 0.202 363 Q C 2.507 178.423 176.000 -0.140 0.000 0.980 363 Q CA 1.614 57.329 55.803 -0.147 0.000 0.840 363 Q CB -0.120 28.536 28.738 -0.137 0.000 0.898 363 Q HN 0.458 nan 8.270 nan 0.000 0.424 364 Q N -0.349 119.300 119.800 -0.252 0.000 2.084 364 Q HA -0.149 4.193 4.340 0.002 0.000 0.202 364 Q C 2.242 178.271 176.000 0.049 0.000 0.978 364 Q CA 1.730 57.421 55.803 -0.187 0.000 0.844 364 Q CB -0.564 27.809 28.738 -0.609 0.000 0.898 364 Q HN 0.478 nan 8.270 nan 0.000 0.426 365 S N -0.800 114.903 115.700 0.006 0.000 2.419 365 S HA -0.022 4.450 4.470 0.002 0.000 0.233 365 S C 1.449 176.114 174.600 0.108 0.000 1.016 365 S CA 1.372 59.674 58.200 0.170 0.000 0.974 365 S CB -0.138 63.069 63.200 0.013 0.000 0.786 365 S HN 0.534 nan 8.310 nan 0.000 0.492 366 G N 0.392 109.208 108.800 0.026 0.000 2.138 366 G HA2 -0.187 3.774 3.960 0.002 0.000 0.193 366 G HA3 -0.187 3.774 3.960 0.002 0.000 0.193 366 G C 0.246 175.141 174.900 -0.010 0.000 0.998 366 G CA 0.028 45.141 45.100 0.022 0.000 0.668 366 G HN 0.672 nan 8.290 nan 0.000 0.516 367 Q N -2.192 117.578 119.800 -0.050 0.000 2.466 367 Q HA -0.207 4.135 4.340 0.002 0.000 0.248 367 Q C 1.554 177.520 176.000 -0.056 0.000 0.791 367 Q CA 1.270 57.033 55.803 -0.065 0.000 1.225 367 Q CB -1.840 26.873 28.738 -0.041 0.000 1.418 367 Q HN 0.653 nan 8.270 nan 0.000 0.662 368 I N -0.587 119.953 120.570 -0.051 0.000 2.277 368 I HA -0.076 4.095 4.170 0.002 0.000 0.243 368 I C 1.021 177.088 176.117 -0.084 0.000 1.094 368 I CA 0.946 62.231 61.300 -0.026 0.000 1.393 368 I CB 0.283 38.296 38.000 0.022 0.000 1.078 368 I HN -0.034 nan 8.210 nan 0.000 0.417 369 V N 0.863 120.652 119.914 -0.209 0.000 2.481 369 V HA 0.322 4.444 4.120 0.002 0.000 0.286 369 V C 0.026 175.943 176.094 -0.295 0.000 1.042 369 V CA -0.161 61.924 62.300 -0.357 0.000 0.928 369 V CB 1.325 32.605 31.823 -0.903 0.000 0.986 369 V HN 0.179 nan 8.190 nan 0.000 0.462 370 T N 2.656 117.098 114.554 -0.186 0.000 2.864 370 T HA 0.560 4.912 4.350 0.002 0.000 0.289 370 T C -0.822 173.845 174.700 -0.055 0.000 1.082 370 T CA -0.331 61.701 62.100 -0.113 0.000 1.009 370 T CB 1.697 70.530 68.868 -0.059 0.000 1.234 370 T HN 0.739 nan 8.240 nan 0.000 0.526 371 c N 1.499 120.087 118.600 -0.020 0.000 2.614 371 c HA 1.000 5.572 4.570 0.002 0.000 0.320 371 c C 0.088 174.192 174.090 0.023 0.000 1.200 371 c CA -0.836 55.514 56.329 0.035 0.000 1.700 371 c CB 0.750 43.288 42.510 0.047 0.000 2.275 371 c HN 1.047 nan 8.230 nan 0.000 0.492 372 A N 1.370 124.209 122.820 0.033 0.000 2.498 372 A HA 0.952 5.273 4.320 0.002 0.000 0.298 372 A C -0.618 176.972 177.584 0.010 0.000 1.075 372 A CA -0.281 51.760 52.037 0.005 0.000 0.714 372 A CB 1.391 20.382 19.000 -0.015 0.000 1.299 372 A HN 0.825 nan 8.150 nan 0.000 0.407 373 T N 0.385 114.936 114.554 -0.006 0.000 2.900 373 T HA 0.813 5.164 4.350 0.002 0.000 0.295 373 T C -0.362 174.320 174.700 -0.030 0.000 1.044 373 T CA 0.118 62.213 62.100 -0.008 0.000 0.995 373 T CB 1.814 70.682 68.868 -0.001 0.000 1.072 373 T HN 1.688 nan 8.240 nan 0.000 0.473 374 A N 0.656 123.452 122.820 -0.041 0.000 2.566 374 A HA 0.770 5.092 4.320 0.002 0.000 0.292 374 A C 0.860 178.404 177.584 -0.067 0.000 1.112 374 A CA -0.629 51.373 52.037 -0.057 0.000 0.707 374 A CB 1.431 20.387 19.000 -0.074 0.000 1.302 374 A HN 0.643 nan 8.150 nan 0.000 0.409 375 S N -0.523 115.132 115.700 -0.074 0.000 2.470 375 S HA 0.124 4.595 4.470 0.002 0.000 0.225 375 S C 0.900 175.431 174.600 -0.116 0.000 1.006 375 S CA 1.403 59.551 58.200 -0.088 0.000 0.934 375 S CB -0.153 63.001 63.200 -0.077 0.000 0.778 375 S HN 1.284 nan 8.310 nan 0.000 0.517 376 T N -2.726 111.759 114.554 -0.115 0.000 2.896 376 T HA 0.361 4.713 4.350 0.002 0.000 0.297 376 T C 0.834 175.433 174.700 -0.168 0.000 1.108 376 T CA -0.528 61.489 62.100 -0.139 0.000 1.004 376 T CB 1.364 70.165 68.868 -0.113 0.000 1.159 376 T HN -0.159 nan 8.240 nan 0.000 0.499 377 T N 1.076 115.483 114.554 -0.245 0.000 2.746 377 T HA -0.088 4.264 4.350 0.002 0.000 0.267 377 T C 1.319 175.846 174.700 -0.289 0.000 1.039 377 T CA 1.714 63.593 62.100 -0.368 0.000 1.142 377 T CB -0.592 67.784 68.868 -0.821 0.000 0.866 377 T HN 0.712 nan 8.240 nan 0.000 0.444 378 D N 1.165 121.434 120.400 -0.219 0.000 2.149 378 D HA -0.095 4.546 4.640 0.002 0.000 0.198 378 D C 1.915 178.149 176.300 -0.111 0.000 0.990 378 D CA 0.960 54.882 54.000 -0.130 0.000 0.839 378 D CB -0.354 40.401 40.800 -0.074 0.000 0.948 378 D HN 0.287 nan 8.370 nan 0.000 0.460 379 D N -0.925 119.410 120.400 -0.109 0.000 2.224 379 D HA -0.058 4.584 4.640 0.002 0.000 0.205 379 D C 1.956 178.199 176.300 -0.096 0.000 0.965 379 D CA 0.322 54.269 54.000 -0.089 0.000 0.852 379 D CB -0.297 40.455 40.800 -0.080 0.000 0.947 379 D HN 0.215 nan 8.370 nan 0.000 0.494 380 c N 0.222 118.747 118.600 -0.124 0.000 2.450 380 c HA 0.064 4.636 4.570 0.002 0.000 0.279 380 c C 2.754 176.766 174.090 -0.131 0.000 1.335 380 c CA -0.146 56.105 56.329 -0.130 0.000 1.749 380 c CB -0.765 41.649 42.510 -0.159 0.000 1.963 380 c HN 0.325 nan 8.230 nan 0.000 0.501 381 I N 1.041 121.531 120.570 -0.134 0.000 2.179 381 I HA -0.200 3.972 4.170 0.002 0.000 0.242 381 I C 2.748 178.813 176.117 -0.086 0.000 1.088 381 I CA 1.652 62.882 61.300 -0.116 0.000 1.357 381 I CB -0.565 37.369 38.000 -0.110 0.000 1.051 381 I HN 0.277 nan 8.210 nan 0.000 0.409 382 A N 0.791 123.568 122.820 -0.073 0.000 1.933 382 A HA -0.163 4.159 4.320 0.002 0.000 0.218 382 A C 2.300 179.857 177.584 -0.045 0.000 1.175 382 A CA 1.283 53.291 52.037 -0.049 0.000 0.628 382 A CB -0.751 18.224 19.000 -0.042 0.000 0.814 382 A HN 0.390 nan 8.150 nan 0.000 0.444 383 L N -0.377 120.811 121.223 -0.058 0.000 2.131 383 L HA -0.152 4.190 4.340 0.002 0.000 0.210 383 L C 2.454 179.292 176.870 -0.054 0.000 1.092 383 L CA 1.109 55.918 54.840 -0.052 0.000 0.759 383 L CB -0.476 41.545 42.059 -0.063 0.000 0.903 383 L HN 0.293 nan 8.230 nan 0.000 0.435 384 V N -0.157 119.713 119.914 -0.072 0.000 2.453 384 V HA -0.248 3.873 4.120 0.002 0.000 0.247 384 V C 2.387 178.454 176.094 -0.045 0.000 1.048 384 V CA 1.220 63.477 62.300 -0.072 0.000 1.049 384 V CB -0.351 31.412 31.823 -0.100 0.000 0.672 384 V HN 0.333 nan 8.190 nan 0.000 0.457 385 L N 0.022 121.221 121.223 -0.039 0.000 1.994 385 L HA -0.172 4.170 4.340 0.002 0.000 0.208 385 L C 2.517 179.385 176.870 -0.005 0.000 1.071 385 L CA 1.719 56.546 54.840 -0.021 0.000 0.745 385 L CB -0.723 41.326 42.059 -0.018 0.000 0.892 385 L HN 0.289 nan 8.230 nan 0.000 0.431 386 K N 0.225 120.624 120.400 -0.001 0.000 2.519 386 K HA -0.013 4.309 4.320 0.002 0.000 0.196 386 K C 1.296 177.905 176.600 0.015 0.000 1.041 386 K CA 0.768 57.065 56.287 0.017 0.000 0.954 386 K CB -0.177 32.334 32.500 0.018 0.000 0.774 386 K HN 0.529 nan 8.250 nan 0.000 0.480 387 G N 1.863 110.662 108.800 -0.000 0.000 2.159 387 G HA2 -0.298 3.663 3.960 0.002 0.000 0.256 387 G HA3 -0.298 3.663 3.960 0.002 0.000 0.256 387 G C 0.661 175.559 174.900 -0.002 0.000 0.977 387 G CA 0.571 45.671 45.100 0.000 0.000 0.652 387 G HN 0.361 nan 8.290 nan 0.000 0.531 388 E N 0.042 120.237 120.200 -0.008 0.000 2.216 388 E HA 0.510 4.861 4.350 0.002 0.000 0.192 388 E C 1.469 178.056 176.600 -0.023 0.000 0.988 388 E CA 1.509 57.902 56.400 -0.012 0.000 0.834 388 E CB 0.089 29.780 29.700 -0.015 0.000 0.772 388 E HN 1.175 nan 8.360 nan 0.000 0.479 389 A N -0.570 122.226 122.820 -0.040 0.000 2.515 389 A HA 0.469 4.790 4.320 0.002 0.000 0.296 389 A C -0.358 177.184 177.584 -0.069 0.000 1.094 389 A CA -0.632 51.369 52.037 -0.061 0.000 0.718 389 A CB 1.306 20.248 19.000 -0.097 0.000 1.307 389 A HN -0.045 nan 8.150 nan 0.000 0.408 390 D N -0.128 120.225 120.400 -0.079 0.000 2.338 390 D HA 0.456 5.097 4.640 0.002 0.000 0.224 390 D C 0.737 176.950 176.300 -0.145 0.000 0.967 390 D CA 1.841 55.802 54.000 -0.065 0.000 0.896 390 D CB 0.730 41.532 40.800 0.004 0.000 1.028 390 D HN 0.892 nan 8.370 nan 0.000 0.493 391 A N -0.306 122.328 122.820 -0.310 0.000 2.536 391 A HA 0.729 5.050 4.320 0.002 0.000 0.293 391 A C -1.857 175.090 177.584 -1.063 0.000 1.119 391 A CA -0.693 51.039 52.037 -0.509 0.000 0.654 391 A CB 0.960 19.733 19.000 -0.377 0.000 1.291 391 A HN 0.171 nan 8.150 nan 0.000 0.439 392 L N -2.886 117.757 121.223 -0.966 0.000 2.866 392 L HA 0.780 5.122 4.340 0.002 0.000 0.262 392 L C -0.755 175.972 176.870 -0.239 0.000 0.986 392 L CA -0.591 53.696 54.840 -0.922 0.000 0.925 392 L CB 1.380 43.103 42.059 -0.560 0.000 1.484 392 L HN 0.711 nan 8.230 nan 0.000 0.414 393 S N 1.308 117.045 115.700 0.061 0.000 2.452 393 S HA 0.747 5.219 4.470 0.002 0.000 0.284 393 S C -0.482 174.195 174.600 0.127 0.000 1.171 393 S CA -0.473 57.842 58.200 0.191 0.000 1.064 393 S CB 0.136 63.505 63.200 0.281 0.000 0.967 393 S HN 0.493 nan 8.310 nan 0.000 0.484 394 L N 3.325 124.628 121.223 0.133 0.000 2.334 394 L HA 0.496 4.837 4.340 0.002 0.000 0.273 394 L C 0.081 176.982 176.870 0.052 0.000 1.013 394 L CA -1.068 53.852 54.840 0.133 0.000 0.816 394 L CB 1.825 43.970 42.059 0.143 0.000 1.278 394 L HN 0.575 nan 8.230 nan 0.000 0.431 395 D N 0.938 121.321 120.400 -0.028 0.000 2.360 395 D HA 0.123 4.765 4.640 0.002 0.000 0.242 395 D C 1.268 177.563 176.300 -0.009 0.000 1.184 395 D CA 0.475 54.179 54.000 -0.494 0.000 0.930 395 D CB 1.636 42.208 40.800 -0.381 0.000 1.161 395 D HN 0.585 nan 8.370 nan 0.000 0.447 396 G N 1.041 109.930 108.800 0.147 0.000 2.469 396 G HA2 -0.234 3.728 3.960 0.002 0.000 0.219 396 G HA3 -0.234 3.728 3.960 0.002 0.000 0.219 396 G C 1.399 176.462 174.900 0.271 0.000 1.150 396 G CA 0.812 46.111 45.100 0.330 0.000 0.763 396 G HN 0.622 nan 8.290 nan 0.000 0.561 397 G N -0.454 108.421 108.800 0.124 0.000 2.432 397 G HA2 -0.151 3.811 3.960 0.002 0.000 0.219 397 G HA3 -0.151 3.811 3.960 0.002 0.000 0.219 397 G C 1.573 176.480 174.900 0.011 0.000 1.135 397 G CA 0.910 46.006 45.100 -0.007 0.000 0.767 397 G HN 0.447 nan 8.290 nan 0.000 0.550 398 Y N 0.361 120.719 120.300 0.098 0.000 2.395 398 Y HA 0.232 4.783 4.550 0.003 0.000 0.293 398 Y C 2.617 178.546 175.900 0.049 0.000 1.123 398 Y CA -0.416 57.715 58.100 0.051 0.000 1.227 398 Y CB -0.194 38.271 38.460 0.009 0.000 1.012 398 Y HN 0.140 nan 8.280 nan 0.000 0.552 399 I N -1.086 119.630 120.570 0.243 0.000 2.756 399 I HA -0.312 3.859 4.170 0.002 0.000 0.262 399 I C 2.084 178.271 176.117 0.117 0.000 1.225 399 I CA 1.320 62.734 61.300 0.189 0.000 1.472 399 I CB -0.368 37.806 38.000 0.290 0.000 1.094 399 I HN 0.217 nan 8.210 nan 0.000 0.454 400 Y N 1.584 121.886 120.300 0.002 0.000 2.243 400 Y HA -0.167 4.385 4.550 0.002 0.000 0.293 400 Y C 2.595 178.339 175.900 -0.261 0.000 1.124 400 Y CA 1.732 59.762 58.100 -0.116 0.000 1.159 400 Y CB -0.330 38.096 38.460 -0.056 0.000 1.008 400 Y HN -0.019 nan 8.280 nan 0.000 0.527 401 T N 0.702 115.228 114.554 -0.047 0.000 2.821 401 T HA -0.098 4.253 4.350 0.002 0.000 0.267 401 T C 2.074 176.642 174.700 -0.220 0.000 1.046 401 T CA 1.268 63.288 62.100 -0.134 0.000 1.139 401 T CB -0.617 68.292 68.868 0.069 0.000 0.871 401 T HN 0.464 nan 8.240 nan 0.000 0.454 402 A N 1.295 124.020 122.820 -0.159 0.000 1.968 402 A HA 0.227 4.548 4.320 0.002 0.000 0.217 402 A C 2.569 179.989 177.584 -0.273 0.000 1.169 402 A CA 1.581 53.524 52.037 -0.157 0.000 0.638 402 A CB -1.169 17.784 19.000 -0.078 0.000 0.812 402 A HN 0.496 nan 8.150 nan 0.000 0.446 403 G N -0.278 108.214 108.800 -0.513 0.000 2.404 403 G HA2 -0.158 3.803 3.960 0.002 0.000 0.215 403 G HA3 -0.158 3.803 3.960 0.002 0.000 0.215 403 G C 1.391 175.758 174.900 -0.889 0.000 1.174 403 G CA 0.673 45.225 45.100 -0.912 0.000 0.780 403 G HN 0.347 nan 8.290 nan 0.000 0.537 404 K N 0.013 119.849 120.400 -0.939 0.000 2.585 404 K HA 0.025 4.347 4.320 0.002 0.000 0.194 404 K C 1.179 177.620 176.600 -0.266 0.000 1.037 404 K CA 0.232 56.200 56.287 -0.533 0.000 0.964 404 K CB -0.402 31.764 32.500 -0.557 0.000 0.787 404 K HN 0.368 nan 8.250 nan 0.000 0.488 405 c N -0.740 117.718 118.600 -0.237 0.000 3.385 405 c HA 0.295 4.866 4.570 0.002 0.000 0.288 405 c C 1.287 175.326 174.090 -0.086 0.000 1.429 405 c CA -0.070 56.183 56.329 -0.126 0.000 1.778 405 c CB -0.093 42.352 42.510 -0.108 0.000 2.503 405 c HN 0.627 nan 8.230 nan 0.000 0.646 406 G N 1.112 109.860 108.800 -0.087 0.000 2.141 406 G HA2 -0.167 3.794 3.960 0.002 0.000 0.231 406 G HA3 -0.167 3.794 3.960 0.002 0.000 0.231 406 G C -0.070 174.819 174.900 -0.019 0.000 0.984 406 G CA -0.216 44.867 45.100 -0.028 0.000 0.660 406 G HN 0.437 nan 8.290 nan 0.000 0.525 407 L N 0.461 121.656 121.223 -0.046 0.000 2.421 407 L HA 0.744 5.085 4.340 0.002 0.000 0.263 407 L C 0.966 177.842 176.870 0.009 0.000 1.122 407 L CA -0.737 54.086 54.840 -0.029 0.000 0.804 407 L CB 1.383 43.409 42.059 -0.056 0.000 1.150 407 L HN 0.333 nan 8.230 nan 0.000 0.457 408 V N -0.689 119.236 119.914 0.018 0.000 2.876 408 V HA 0.580 4.702 4.120 0.002 0.000 0.312 408 V C -2.658 173.440 176.094 0.008 0.000 1.085 408 V CA -2.564 59.761 62.300 0.041 0.000 0.945 408 V CB 1.593 33.444 31.823 0.047 0.000 1.017 408 V HN 0.528 nan 8.190 nan 0.000 0.428 409 P HA 0.342 nan 4.420 nan 0.000 0.269 409 P C 0.234 177.498 177.300 -0.061 0.000 1.209 409 P CA 0.089 63.115 63.100 -0.123 0.000 0.776 409 P CB 1.243 32.732 31.700 -0.352 0.000 0.876 410 V N 1.512 121.405 119.914 -0.034 0.000 3.102 410 V HA 0.244 4.365 4.120 0.002 0.000 0.225 410 V C 0.522 176.641 176.094 0.043 0.000 1.301 410 V CA 0.606 62.922 62.300 0.027 0.000 1.308 410 V CB -0.162 31.705 31.823 0.073 0.000 1.129 410 V HN 0.314 nan 8.190 nan 0.000 0.502 411 L N -0.219 121.043 121.223 0.065 0.000 2.393 411 L HA 0.873 5.215 4.340 0.002 0.000 0.260 411 L C -0.793 176.128 176.870 0.084 0.000 1.002 411 L CA -0.608 54.284 54.840 0.087 0.000 0.818 411 L CB 2.172 44.316 42.059 0.141 0.000 1.369 411 L HN 0.176 nan 8.230 nan 0.000 0.412 412 A N 0.839 123.716 122.820 0.094 0.000 2.337 412 A HA 0.576 4.897 4.320 0.002 0.000 0.329 412 A C -0.645 177.015 177.584 0.126 0.000 1.146 412 A CA -0.559 51.568 52.037 0.149 0.000 0.800 412 A CB 0.870 20.011 19.000 0.236 0.000 1.220 412 A HN 0.714 nan 8.150 nan 0.000 0.472 413 E N 1.670 121.970 120.200 0.167 0.000 2.265 413 E HA 0.027 4.378 4.350 0.002 0.000 0.272 413 E C -0.672 175.929 176.600 0.001 0.000 1.067 413 E CA 0.093 56.522 56.400 0.048 0.000 0.900 413 E CB 0.515 30.300 29.700 0.140 0.000 1.017 413 E HN 0.588 nan 8.360 nan 0.000 0.431 414 N N 3.397 122.035 118.700 -0.104 0.000 2.457 414 N HA 0.098 4.840 4.740 0.002 0.000 0.250 414 N C -0.370 175.063 175.510 -0.128 0.000 0.982 414 N CA -0.537 52.466 53.050 -0.079 0.000 0.941 414 N CB 0.767 39.211 38.487 -0.071 0.000 1.120 414 N HN 0.351 nan 8.380 nan 0.000 0.505 415 R N 2.687 123.134 120.500 -0.088 0.000 2.490 415 R HA 0.172 4.514 4.340 0.002 0.000 0.278 415 R C -0.168 176.081 176.300 -0.085 0.000 1.069 415 R CA -0.587 55.450 56.100 -0.106 0.000 1.080 415 R CB 0.662 30.904 30.300 -0.097 0.000 1.030 415 R HN 0.216 nan 8.270 nan 0.000 0.491 416 K N 2.565 122.912 120.400 -0.089 0.000 2.453 416 K HA 0.034 4.355 4.320 0.002 0.000 0.280 416 K C -0.535 176.026 176.600 -0.066 0.000 1.045 416 K CA 0.098 56.343 56.287 -0.071 0.000 1.059 416 K CB 0.268 32.726 32.500 -0.069 0.000 0.901 416 K HN 0.827 nan 8.250 nan 0.000 0.475 417 S N 0.562 116.234 115.700 -0.047 0.000 2.568 417 S HA 0.300 4.771 4.470 0.002 0.000 0.302 417 S C 1.026 175.601 174.600 -0.042 0.000 1.082 417 S CA -0.401 57.773 58.200 -0.043 0.000 1.009 417 S CB 1.751 64.941 63.200 -0.017 0.000 1.069 417 S HN 0.554 nan 8.310 nan 0.000 0.500 418 S N 1.713 117.380 115.700 -0.056 0.000 2.348 418 S HA 0.099 4.571 4.470 0.002 0.000 0.219 418 S C 0.856 175.430 174.600 -0.043 0.000 1.033 418 S CA 0.343 58.508 58.200 -0.057 0.000 0.974 418 S CB -0.609 62.545 63.200 -0.076 0.000 0.868 418 S HN 0.746 nan 8.310 nan 0.000 0.459 419 K N 0.535 120.907 120.400 -0.048 0.000 2.180 419 K HA 0.119 4.440 4.320 0.002 0.000 0.251 419 K C -0.311 176.297 176.600 0.013 0.000 1.014 419 K CA -0.014 56.233 56.287 -0.066 0.000 0.913 419 K CB -0.035 32.396 32.500 -0.116 0.000 1.008 419 K HN 0.477 nan 8.250 nan 0.000 0.490 420 H N -0.800 118.253 119.070 -0.028 0.000 2.776 420 H HA -0.150 4.407 4.556 0.002 0.000 0.300 420 H C 0.757 176.071 175.328 -0.024 0.000 1.161 420 H CA 0.550 56.584 56.048 -0.023 0.000 1.147 420 H CB -1.063 28.687 29.762 -0.021 0.000 1.366 420 H HN 0.614 nan 8.280 nan 0.000 0.397 421 S N -1.638 114.110 115.700 0.079 0.000 2.653 421 S HA -0.080 4.391 4.470 0.002 0.000 0.233 421 S C 1.808 176.430 174.600 0.036 0.000 0.970 421 S CA 0.653 58.875 58.200 0.036 0.000 0.947 421 S CB 0.207 63.411 63.200 0.006 0.000 0.771 421 S HN 0.467 nan 8.310 nan 0.000 0.538 422 S N 1.304 117.045 115.700 0.069 0.000 2.362 422 S HA 0.233 4.705 4.470 0.002 0.000 0.221 422 S C 0.678 175.292 174.600 0.023 0.000 1.032 422 S CA 0.038 58.269 58.200 0.053 0.000 0.973 422 S CB -0.491 62.765 63.200 0.092 0.000 0.849 422 S HN 0.414 nan 8.310 nan 0.000 0.465 423 L N 1.690 122.917 121.223 0.007 0.000 2.472 423 L HA 0.489 4.831 4.340 0.002 0.000 0.256 423 L C 0.087 176.943 176.870 -0.024 0.000 1.111 423 L CA -0.561 54.261 54.840 -0.030 0.000 0.800 423 L CB 0.223 42.228 42.059 -0.090 0.000 1.286 423 L HN 0.073 nan 8.230 nan 0.000 0.479 424 D N -1.365 119.018 120.400 -0.028 0.000 2.255 424 D HA 0.078 4.720 4.640 0.002 0.000 0.249 424 D C 0.889 177.173 176.300 -0.027 0.000 1.078 424 D CA -0.315 53.672 54.000 -0.022 0.000 0.896 424 D CB 1.472 42.262 40.800 -0.016 0.000 1.194 424 D HN 0.571 nan 8.370 nan 0.000 0.429 425 c N 2.906 121.491 118.600 -0.025 0.000 2.385 425 c HA -0.195 4.377 4.570 0.002 0.000 0.275 425 c C 2.473 176.547 174.090 -0.026 0.000 1.199 425 c CA 1.399 57.710 56.329 -0.030 0.000 1.782 425 c CB -0.929 41.560 42.510 -0.034 0.000 2.068 425 c HN 0.619 nan 8.230 nan 0.000 0.471 426 V N 0.579 120.484 119.914 -0.016 0.000 2.594 426 V HA -0.129 3.992 4.120 0.002 0.000 0.253 426 V C 1.918 178.010 176.094 -0.004 0.000 1.069 426 V CA 2.048 64.346 62.300 -0.004 0.000 1.082 426 V CB -0.559 31.269 31.823 0.008 0.000 0.680 426 V HN 0.636 nan 8.190 nan 0.000 0.469 427 L N -1.250 119.962 121.223 -0.018 0.000 2.766 427 L HA 0.304 4.646 4.340 0.002 0.000 0.242 427 L C 1.155 177.989 176.870 -0.059 0.000 1.136 427 L CA -0.117 54.707 54.840 -0.027 0.000 0.933 427 L CB 0.019 42.061 42.059 -0.028 0.000 1.241 427 L HN 0.076 nan 8.230 nan 0.000 0.522 428 R N 2.302 122.763 120.500 -0.065 0.000 2.489 428 R HA 0.165 4.507 4.340 0.002 0.000 0.287 428 R C -2.277 173.975 176.300 -0.081 0.000 1.053 428 R CA -1.248 54.788 56.100 -0.106 0.000 1.036 428 R CB 0.416 30.678 30.300 -0.063 0.000 0.966 428 R HN -0.143 nan 8.270 nan 0.000 0.432 429 P HA 0.029 nan 4.420 nan 0.000 0.271 429 P C -0.828 176.485 177.300 0.022 0.000 1.218 429 P CA -0.251 62.827 63.100 -0.036 0.000 0.780 429 P CB 0.965 32.642 31.700 -0.039 0.000 0.901 430 T N -0.348 114.233 114.554 0.045 0.000 2.884 430 T HA 0.269 4.620 4.350 0.002 0.000 0.298 430 T C -0.215 174.503 174.700 0.031 0.000 0.998 430 T CA -0.624 61.508 62.100 0.053 0.000 1.124 430 T CB 0.121 69.047 68.868 0.096 0.000 0.931 430 T HN 0.420 nan 8.240 nan 0.000 0.531 431 E N 2.832 123.045 120.200 0.022 0.000 2.185 431 E HA 0.500 4.851 4.350 0.002 0.000 0.261 431 E C 0.818 177.405 176.600 -0.022 0.000 0.879 431 E CA -1.354 55.042 56.400 -0.007 0.000 0.756 431 E CB 1.347 31.047 29.700 0.001 0.000 1.152 431 E HN 0.844 nan 8.360 nan 0.000 0.416 432 G N 2.337 111.089 108.800 -0.080 0.000 2.413 432 G HA2 0.060 4.021 3.960 0.002 0.000 0.300 432 G HA3 0.060 4.021 3.960 0.002 0.000 0.300 432 G C -0.564 174.303 174.900 -0.056 0.000 1.370 432 G CA 0.140 45.159 45.100 -0.134 0.000 1.110 432 G HN 0.600 nan 8.290 nan 0.000 0.596 433 Y N -2.840 117.394 120.300 -0.110 0.000 2.512 433 Y HA 0.685 5.237 4.550 0.003 0.000 0.348 433 Y C -0.517 175.300 175.900 -0.138 0.000 0.990 433 Y CA -1.779 56.245 58.100 -0.126 0.000 1.033 433 Y CB 1.168 39.544 38.460 -0.141 0.000 1.259 433 Y HN 0.363 nan 8.280 nan 0.000 0.461 434 L N 3.533 124.790 121.223 0.057 0.000 2.290 434 L HA 0.709 5.050 4.340 0.002 0.000 0.284 434 L C 0.338 177.279 176.870 0.118 0.000 1.078 434 L CA -0.924 53.894 54.840 -0.037 0.000 0.815 434 L CB 1.037 43.080 42.059 -0.027 0.000 1.162 434 L HN 0.902 nan 8.230 nan 0.000 0.435 435 A N 4.124 126.987 122.820 0.073 0.000 2.331 435 A HA 0.706 5.028 4.320 0.002 0.000 0.283 435 A C -0.164 177.531 177.584 0.184 0.000 1.142 435 A CA -0.426 51.719 52.037 0.179 0.000 0.812 435 A CB 0.895 19.975 19.000 0.133 0.000 1.074 435 A HN 0.620 nan 8.150 nan 0.000 0.497 436 V N -1.396 118.651 119.914 0.221 0.000 3.160 436 V HA 0.951 5.073 4.120 0.002 0.000 0.310 436 V C -0.138 176.119 176.094 0.271 0.000 1.181 436 V CA -0.539 61.892 62.300 0.219 0.000 1.047 436 V CB 1.520 33.437 31.823 0.158 0.000 1.068 436 V HN 1.705 nan 8.190 nan 0.000 0.441 437 A N 1.701 124.675 122.820 0.257 0.000 2.273 437 A HA 0.850 5.172 4.320 0.002 0.000 0.315 437 A C -0.579 177.053 177.584 0.079 0.000 1.256 437 A CA -0.586 51.558 52.037 0.178 0.000 0.851 437 A CB 0.965 20.211 19.000 0.411 0.000 1.172 437 A HN 1.322 nan 8.150 nan 0.000 0.508 438 V N 2.954 122.863 119.914 -0.007 0.000 2.630 438 V HA 0.750 4.871 4.120 0.002 0.000 0.305 438 V C 0.237 176.357 176.094 0.044 0.000 1.046 438 V CA -0.353 61.982 62.300 0.058 0.000 0.934 438 V CB 1.364 33.238 31.823 0.084 0.000 1.003 438 V HN 1.174 nan 8.190 nan 0.000 0.451 439 V N 1.064 121.055 119.914 0.128 0.000 3.206 439 V HA 0.683 4.804 4.120 0.002 0.000 0.305 439 V C -0.892 175.302 176.094 0.166 0.000 1.257 439 V CA -1.306 61.052 62.300 0.097 0.000 1.057 439 V CB 2.142 33.990 31.823 0.041 0.000 1.075 439 V HN 0.715 nan 8.190 nan 0.000 0.443 440 K N 0.860 121.294 120.400 0.057 0.000 2.201 440 K HA 0.396 4.718 4.320 0.002 0.000 0.278 440 K C 0.902 177.455 176.600 -0.078 0.000 1.027 440 K CA -0.338 55.904 56.287 -0.075 0.000 0.909 440 K CB 1.524 33.936 32.500 -0.146 0.000 1.062 440 K HN 0.823 nan 8.250 nan 0.000 0.465 441 K N 2.557 122.888 120.400 -0.116 0.000 2.089 441 K HA -0.282 4.040 4.320 0.002 0.000 0.210 441 K C 1.665 178.224 176.600 -0.068 0.000 1.048 441 K CA 1.984 58.227 56.287 -0.074 0.000 0.926 441 K CB -0.097 32.347 32.500 -0.093 0.000 0.714 441 K HN 0.743 nan 8.250 nan 0.000 0.448 442 A N 1.364 124.127 122.820 -0.096 0.000 1.986 442 A HA -0.174 4.148 4.320 0.002 0.000 0.220 442 A C 1.246 178.799 177.584 -0.052 0.000 1.171 442 A CA 1.334 53.326 52.037 -0.075 0.000 0.640 442 A CB -0.570 18.376 19.000 -0.090 0.000 0.811 442 A HN 0.370 nan 8.150 nan 0.000 0.451 443 N N 1.739 120.408 118.700 -0.050 0.000 2.814 443 N HA 0.013 4.755 4.740 0.002 0.000 0.304 443 N C -0.435 175.064 175.510 -0.018 0.000 1.211 443 N CA 0.170 53.200 53.050 -0.033 0.000 1.158 443 N CB -0.407 38.062 38.487 -0.031 0.000 1.458 443 N HN 0.261 nan 8.380 nan 0.000 0.519 444 E N -0.178 120.012 120.200 -0.018 0.000 2.413 444 E HA 0.208 4.560 4.350 0.002 0.000 0.263 444 E C 1.234 177.834 176.600 -0.000 0.000 1.015 444 E CA 0.554 56.950 56.400 -0.008 0.000 0.916 444 E CB 0.359 30.053 29.700 -0.011 0.000 0.947 444 E HN 0.607 nan 8.360 nan 0.000 0.440 445 G N 2.593 111.399 108.800 0.009 0.000 2.179 445 G HA2 -0.301 3.661 3.960 0.002 0.000 0.260 445 G HA3 -0.301 3.661 3.960 0.002 0.000 0.260 445 G C 0.068 174.981 174.900 0.023 0.000 0.977 445 G CA 0.391 45.500 45.100 0.015 0.000 0.641 445 G HN 0.441 nan 8.290 nan 0.000 0.533 446 L N 2.938 124.176 121.223 0.025 0.000 2.261 446 L HA 0.723 5.065 4.340 0.002 0.000 0.289 446 L C 0.725 177.635 176.870 0.067 0.000 1.059 446 L CA 0.699 55.560 54.840 0.035 0.000 0.816 446 L CB 0.796 42.867 42.059 0.020 0.000 1.191 446 L HN 0.494 nan 8.230 nan 0.000 0.431 447 T N 0.380 114.988 114.554 0.090 0.000 2.858 447 T HA 0.181 4.533 4.350 0.002 0.000 0.285 447 T C 0.714 175.537 174.700 0.206 0.000 1.052 447 T CA -0.560 61.632 62.100 0.154 0.000 1.009 447 T CB 0.405 69.362 68.868 0.148 0.000 1.241 447 T HN 0.688 nan 8.240 nan 0.000 0.542 448 W N 1.504 122.869 121.300 0.108 0.000 2.318 448 W HA -0.208 4.453 4.660 0.002 0.000 0.313 448 W C 1.136 177.748 176.519 0.156 0.000 1.221 448 W CA 1.964 59.398 57.345 0.148 0.000 1.266 448 W CB -0.548 28.986 29.460 0.123 0.000 1.150 448 W HN 0.663 nan 8.180 nan 0.000 0.496 449 N N 0.353 119.183 118.700 0.215 0.000 2.519 449 N HA -0.134 4.608 4.740 0.002 0.000 0.186 449 N C 1.244 176.773 175.510 0.032 0.000 1.062 449 N CA 1.632 54.753 53.050 0.118 0.000 0.910 449 N CB -0.588 37.986 38.487 0.146 0.000 0.958 449 N HN 0.147 nan 8.380 nan 0.000 0.445 450 S N -0.891 114.818 115.700 0.014 0.000 2.664 450 S HA 0.306 4.777 4.470 0.002 0.000 0.245 450 S C 1.358 175.932 174.600 -0.043 0.000 1.019 450 S CA -0.488 57.703 58.200 -0.015 0.000 0.996 450 S CB -0.240 62.965 63.200 0.009 0.000 0.878 450 S HN 0.092 nan 8.310 nan 0.000 0.493 451 L N 0.742 121.932 121.223 -0.055 0.000 2.217 451 L HA 0.126 4.468 4.340 0.002 0.000 0.211 451 L C 1.490 178.233 176.870 -0.211 0.000 1.107 451 L CA 0.691 55.554 54.840 0.038 0.000 0.783 451 L CB -0.283 41.877 42.059 0.167 0.000 0.919 451 L HN 0.342 nan 8.230 nan 0.000 0.442 452 K N 0.639 120.686 120.400 -0.589 0.000 2.453 452 K HA 0.111 4.432 4.320 0.002 0.000 0.280 452 K C 1.015 177.318 176.600 -0.495 0.000 1.045 452 K CA 0.871 56.501 56.287 -1.096 0.000 1.059 452 K CB 0.290 32.306 32.500 -0.808 0.000 0.901 452 K HN 0.252 nan 8.250 nan 0.000 0.475 453 G N 3.203 111.746 108.800 -0.428 0.000 2.234 453 G HA2 -0.210 3.752 3.960 0.002 0.000 0.235 453 G HA3 -0.210 3.752 3.960 0.002 0.000 0.235 453 G C -0.025 174.866 174.900 -0.015 0.000 0.997 453 G CA -0.062 44.943 45.100 -0.158 0.000 0.623 453 G HN 0.552 nan 8.290 nan 0.000 0.514 454 K N 0.695 121.130 120.400 0.059 0.000 2.233 454 K HA 0.535 4.856 4.320 0.002 0.000 0.239 454 K C 0.602 177.284 176.600 0.138 0.000 1.064 454 K CA -0.018 56.327 56.287 0.096 0.000 0.884 454 K CB 0.317 32.870 32.500 0.088 0.000 1.166 454 K HN 0.391 nan 8.250 nan 0.000 0.512 455 K N 0.623 121.018 120.400 -0.008 0.000 2.164 455 K HA 0.316 4.638 4.320 0.002 0.000 0.258 455 K C -0.298 176.131 176.600 -0.286 0.000 0.951 455 K CA -0.537 55.707 56.287 -0.071 0.000 0.844 455 K CB 1.620 34.088 32.500 -0.055 0.000 1.099 455 K HN 0.717 nan 8.250 nan 0.000 0.435 456 S N 0.222 115.704 115.700 -0.364 0.000 2.570 456 S HA 0.590 5.061 4.470 0.002 0.000 0.286 456 S C -0.683 173.710 174.600 -0.346 0.000 1.099 456 S CA -0.860 56.999 58.200 -0.569 0.000 0.913 456 S CB 1.070 63.614 63.200 -1.093 0.000 1.085 456 S HN 0.623 nan 8.310 nan 0.000 0.480 457 c N 3.013 121.345 118.600 -0.447 0.000 2.408 457 c HA 0.734 5.305 4.570 0.002 0.000 0.321 457 c C -0.476 173.455 174.090 -0.265 0.000 1.245 457 c CA -0.569 55.616 56.329 -0.241 0.000 1.523 457 c CB 0.023 42.397 42.510 -0.228 0.000 2.178 457 c HN 0.918 nan 8.230 nan 0.000 0.488 458 H N 1.088 120.269 119.070 0.186 0.000 2.717 458 H HA 0.238 4.795 4.556 0.003 0.000 0.366 458 H C 0.894 176.320 175.328 0.163 0.000 1.132 458 H CA -0.040 56.172 56.048 0.273 0.000 1.180 458 H CB 1.960 31.951 29.762 0.383 0.000 1.678 458 H HN 0.745 nan 8.280 nan 0.000 0.537 459 T N 0.409 115.095 114.554 0.220 0.000 2.685 459 T HA 0.036 4.387 4.350 0.002 0.000 0.268 459 T C 0.866 175.541 174.700 -0.043 0.000 1.034 459 T CA 1.031 63.116 62.100 -0.025 0.000 1.149 459 T CB 0.105 68.854 68.868 -0.198 0.000 0.860 459 T HN 0.792 nan 8.240 nan 0.000 0.449 460 A N -0.886 121.996 122.820 0.104 0.000 2.555 460 A HA 0.519 4.840 4.320 0.002 0.000 0.299 460 A C -0.744 176.834 177.584 -0.010 0.000 0.962 460 A CA -0.716 51.395 52.037 0.124 0.000 0.646 460 A CB 0.397 19.543 19.000 0.244 0.000 1.327 460 A HN 0.317 nan 8.150 nan 0.000 0.428 461 V N 2.111 121.881 119.914 -0.240 0.000 2.843 461 V HA 0.336 4.457 4.120 0.002 0.000 0.305 461 V C 0.898 176.645 176.094 -0.579 0.000 1.065 461 V CA 1.836 63.637 62.300 -0.833 0.000 1.116 461 V CB 0.801 32.035 31.823 -0.982 0.000 0.968 461 V HN 1.101 nan 8.190 nan 0.000 0.487 462 D N 1.234 121.151 120.400 -0.805 0.000 3.028 462 D HA -0.140 4.501 4.640 0.002 0.000 0.207 462 D C 0.543 176.675 176.300 -0.280 0.000 1.100 462 D CA 1.063 54.867 54.000 -0.326 0.000 0.995 462 D CB -0.418 40.248 40.800 -0.223 0.000 1.108 462 D HN 0.654 nan 8.370 nan 0.000 0.421 463 R N 0.033 120.416 120.500 -0.195 0.000 2.573 463 R HA 0.484 4.826 4.340 0.002 0.000 0.272 463 R C 1.526 177.870 176.300 0.074 0.000 1.009 463 R CA -0.308 55.657 56.100 -0.224 0.000 1.059 463 R CB 0.574 30.745 30.300 -0.216 0.000 1.112 463 R HN -0.097 nan 8.270 nan 0.000 0.517 464 T N 1.511 116.150 114.554 0.141 0.000 2.520 464 T HA -0.237 4.114 4.350 0.002 0.000 0.258 464 T C 1.923 176.749 174.700 0.211 0.000 1.125 464 T CA 1.923 64.161 62.100 0.230 0.000 1.206 464 T CB -0.384 68.606 68.868 0.204 0.000 0.864 464 T HN 0.737 nan 8.240 nan 0.000 0.400 465 A N 1.417 124.424 122.820 0.311 0.000 1.865 465 A HA 0.070 4.391 4.320 0.002 0.000 0.217 465 A C 2.585 180.359 177.584 0.316 0.000 1.191 465 A CA 1.982 54.221 52.037 0.337 0.000 0.623 465 A CB -1.425 17.887 19.000 0.521 0.000 0.826 465 A HN 0.580 nan 8.150 nan 0.000 0.444 466 G N -3.505 105.485 108.800 0.316 0.000 2.744 466 G HA2 0.031 3.993 3.960 0.002 0.000 0.211 466 G HA3 0.031 3.993 3.960 0.002 0.000 0.211 466 G C 1.058 176.225 174.900 0.445 0.000 1.143 466 G CA 0.869 46.206 45.100 0.395 0.000 0.788 466 G HN 0.663 nan 8.290 nan 0.000 0.534 467 W N -0.637 120.686 121.300 0.039 0.000 5.240 467 W HA 0.036 4.698 4.660 0.002 0.000 0.175 467 W C 1.274 177.711 176.519 -0.136 0.000 1.922 467 W CA 0.157 57.444 57.345 -0.096 0.000 2.107 467 W CB -0.390 28.982 29.460 -0.147 0.000 0.882 467 W HN 0.046 nan 8.180 nan 0.000 1.029 468 N N 1.823 120.577 118.700 0.091 0.000 2.061 468 N HA -0.197 4.545 4.740 0.002 0.000 0.193 468 N C 1.552 177.022 175.510 -0.066 0.000 1.030 468 N CA 2.540 55.598 53.050 0.014 0.000 0.856 468 N CB -0.784 37.823 38.487 0.200 0.000 1.023 468 N HN 0.128 nan 8.380 nan 0.000 0.424 469 I N 0.973 121.534 120.570 -0.014 0.000 2.163 469 I HA -0.110 4.061 4.170 0.002 0.000 0.240 469 I C -0.627 175.424 176.117 -0.108 0.000 1.081 469 I CA 1.196 62.472 61.300 -0.040 0.000 1.353 469 I CB -2.493 35.497 38.000 -0.017 0.000 1.054 469 I HN 0.049 nan 8.210 nan 0.000 0.407 470 P HA -0.117 nan 4.420 nan 0.000 0.211 470 P C 2.038 179.125 177.300 -0.354 0.000 1.179 470 P CA 1.419 64.329 63.100 -0.317 0.000 0.910 470 P CB -0.147 30.971 31.700 -0.970 0.000 0.785 471 M N -0.992 118.236 119.600 -0.620 0.000 2.213 471 M HA -0.024 4.457 4.480 0.002 0.000 0.263 471 M C 2.204 178.264 176.300 -0.400 0.000 1.062 471 M CA 1.823 56.703 55.300 -0.700 0.000 1.105 471 M CB -2.293 29.438 32.600 -1.449 0.000 1.385 471 M HN 0.008 nan 8.290 nan 0.000 0.417 472 G N 0.678 109.294 108.800 -0.306 0.000 2.453 472 G HA2 -0.170 3.792 3.960 0.002 0.000 0.215 472 G HA3 -0.170 3.792 3.960 0.002 0.000 0.215 472 G C 1.661 176.509 174.900 -0.085 0.000 1.201 472 G CA 0.527 45.539 45.100 -0.147 0.000 0.784 472 G HN 0.423 nan 8.290 nan 0.000 0.545 473 L N 0.111 121.303 121.223 -0.050 0.000 2.127 473 L HA -0.025 4.316 4.340 0.002 0.000 0.211 473 L C 2.830 179.720 176.870 0.034 0.000 1.089 473 L CA 0.605 55.464 54.840 0.031 0.000 0.757 473 L CB -0.293 41.836 42.059 0.116 0.000 0.899 473 L HN 0.207 nan 8.230 nan 0.000 0.434 474 I N -0.498 120.023 120.570 -0.082 0.000 2.353 474 I HA -0.226 3.945 4.170 0.002 0.000 0.248 474 I C 2.709 178.672 176.117 -0.257 0.000 1.119 474 I CA 0.959 62.084 61.300 -0.290 0.000 1.417 474 I CB -0.296 37.317 38.000 -0.644 0.000 1.078 474 I HN 0.188 nan 8.210 nan 0.000 0.421 475 A N 0.824 123.558 122.820 -0.143 0.000 1.930 475 A HA -0.189 4.133 4.320 0.002 0.000 0.217 475 A C 1.985 179.540 177.584 -0.049 0.000 1.175 475 A CA 1.811 53.809 52.037 -0.064 0.000 0.627 475 A CB -0.602 18.424 19.000 0.044 0.000 0.815 475 A HN 0.368 nan 8.150 nan 0.000 0.443 476 N N -0.222 118.459 118.700 -0.032 0.000 2.188 476 N HA -0.122 4.619 4.740 0.002 0.000 0.184 476 N C 1.823 177.329 175.510 -0.006 0.000 1.018 476 N CA 1.603 54.646 53.050 -0.012 0.000 0.858 476 N CB -0.315 38.170 38.487 -0.002 0.000 0.989 476 N HN 0.655 nan 8.380 nan 0.000 0.426 477 Q N -1.121 118.677 119.800 -0.004 0.000 2.269 477 Q HA 0.138 4.480 4.340 0.002 0.000 0.201 477 Q C 1.271 177.265 176.000 -0.010 0.000 0.946 477 Q CA 0.901 56.715 55.803 0.019 0.000 0.877 477 Q CB 0.351 29.137 28.738 0.079 0.000 0.963 477 Q HN 0.274 nan 8.270 nan 0.000 0.472 478 T N -1.546 112.969 114.554 -0.064 0.000 3.031 478 T HA 0.098 4.450 4.350 0.002 0.000 0.254 478 T C 1.323 175.998 174.700 -0.041 0.000 1.060 478 T CA 0.892 62.954 62.100 -0.064 0.000 1.135 478 T CB 0.179 68.955 68.868 -0.154 0.000 0.896 478 T HN 0.548 nan 8.240 nan 0.000 0.472 479 G N 1.521 110.295 108.800 -0.044 0.000 2.363 479 G HA2 -0.309 3.652 3.960 0.002 0.000 0.238 479 G HA3 -0.309 3.652 3.960 0.002 0.000 0.238 479 G C 0.649 175.520 174.900 -0.048 0.000 1.062 479 G CA 0.615 45.695 45.100 -0.032 0.000 0.629 479 G HN 0.926 nan 8.290 nan 0.000 0.514 480 S N -0.839 114.819 115.700 -0.070 0.000 2.632 480 S HA 0.454 4.925 4.470 0.002 0.000 0.267 480 S C 1.252 175.749 174.600 -0.171 0.000 1.276 480 S CA 0.477 58.615 58.200 -0.103 0.000 0.998 480 S CB 1.604 64.745 63.200 -0.097 0.000 0.953 480 S HN 0.811 nan 8.310 nan 0.000 0.547 481 c N 1.981 120.436 118.600 -0.240 0.000 2.906 481 c HA 0.572 5.144 4.570 0.002 0.000 0.274 481 c C 1.337 174.897 174.090 -0.884 0.000 1.257 481 c CA -0.049 56.020 56.329 -0.433 0.000 1.695 481 c CB -1.695 40.662 42.510 -0.255 0.000 1.958 481 c HN 0.875 nan 8.230 nan 0.000 0.619 482 A N 0.460 122.948 122.820 -0.554 0.000 2.506 482 A HA 0.584 4.906 4.320 0.002 0.000 0.320 482 A C 0.472 177.840 177.584 -0.361 0.000 1.424 482 A CA -0.229 51.534 52.037 -0.457 0.000 1.044 482 A CB -0.335 18.555 19.000 -0.183 0.000 1.140 482 A HN 0.504 nan 8.150 nan 0.000 0.538 483 F N 1.373 121.339 119.950 0.026 0.000 2.317 483 F HA -0.003 4.525 4.527 0.003 0.000 0.293 483 F C 2.065 177.938 175.800 0.122 0.000 1.085 483 F CA 0.612 58.610 58.000 -0.003 0.000 1.390 483 F CB -0.291 38.672 39.000 -0.061 0.000 1.077 483 F HN 0.584 nan 8.300 nan 0.000 0.517 484 D N 1.048 121.655 120.400 0.346 0.000 2.392 484 D HA -0.197 4.444 4.640 0.002 0.000 0.228 484 D C 1.182 177.600 176.300 0.196 0.000 1.003 484 D CA 0.821 54.999 54.000 0.298 0.000 0.917 484 D CB -0.312 40.640 40.800 0.253 0.000 0.890 484 D HN 0.521 nan 8.370 nan 0.000 0.532 485 E N -1.632 118.653 120.200 0.141 0.000 2.498 485 E HA 0.099 4.451 4.350 0.002 0.000 0.203 485 E C 0.906 177.564 176.600 0.097 0.000 1.013 485 E CA -0.353 56.101 56.400 0.089 0.000 0.927 485 E CB 0.035 29.755 29.700 0.034 0.000 1.012 485 E HN 0.131 nan 8.360 nan 0.000 0.482 486 F N -0.064 119.835 119.950 -0.085 0.000 2.164 486 F HA 0.259 4.787 4.527 0.002 0.000 0.287 486 F C 0.136 175.787 175.800 -0.248 0.000 1.086 486 F CA 0.407 58.253 58.000 -0.257 0.000 1.249 486 F CB 0.243 38.953 39.000 -0.484 0.000 1.059 486 F HN -0.165 nan 8.300 nan 0.000 0.490 487 F N 0.908 120.956 119.950 0.162 0.000 2.384 487 F HA 0.213 4.742 4.527 0.003 0.000 0.338 487 F C 1.823 177.654 175.800 0.051 0.000 1.103 487 F CA -0.331 57.706 58.000 0.062 0.000 1.157 487 F CB 0.864 39.994 39.000 0.217 0.000 1.167 487 F HN -0.013 nan 8.300 nan 0.000 0.529 488 S N 1.121 116.940 115.700 0.200 0.000 2.382 488 S HA -0.062 4.409 4.470 0.002 0.000 0.228 488 S C 0.322 175.007 174.600 0.142 0.000 1.027 488 S CA 0.865 59.135 58.200 0.116 0.000 0.991 488 S CB -0.171 63.068 63.200 0.065 0.000 0.823 488 S HN 0.758 nan 8.310 nan 0.000 0.469 489 Q N -0.989 118.916 119.800 0.175 0.000 2.633 489 Q HA 0.625 4.967 4.340 0.002 0.000 0.289 489 Q C -1.705 174.397 176.000 0.170 0.000 0.940 489 Q CA -0.612 55.285 55.803 0.157 0.000 0.785 489 Q CB 2.452 31.248 28.738 0.097 0.000 1.467 489 Q HN 0.438 nan 8.270 nan 0.000 0.401 490 S N -0.536 115.273 115.700 0.181 0.000 2.661 490 S HA 0.566 5.037 4.470 0.002 0.000 0.268 490 S C -1.691 173.031 174.600 0.202 0.000 1.162 490 S CA -0.752 57.559 58.200 0.185 0.000 0.817 490 S CB 1.408 64.816 63.200 0.347 0.000 1.141 490 S HN 0.723 nan 8.310 nan 0.000 0.477 491 c N 1.620 120.359 118.600 0.232 0.000 2.383 491 c HA 0.844 5.416 4.570 0.002 0.000 0.330 491 c C -0.313 173.982 174.090 0.341 0.000 1.168 491 c CA 0.127 56.599 56.329 0.238 0.000 1.374 491 c CB -0.662 41.973 42.510 0.209 0.000 2.014 491 c HN 1.107 nan 8.230 nan 0.000 0.439 492 A N 7.756 130.750 122.820 0.290 0.000 2.893 492 A HA 0.654 4.976 4.320 0.002 0.000 0.333 492 A C -2.833 174.824 177.584 0.121 0.000 1.152 492 A CA -1.072 51.111 52.037 0.243 0.000 0.782 492 A CB 0.284 19.375 19.000 0.152 0.000 1.108 492 A HN 0.681 nan 8.150 nan 0.000 0.469 493 P HA 0.233 nan 4.420 nan 0.000 0.260 493 P C 1.228 178.567 177.300 0.066 0.000 1.172 493 P CA 2.246 65.440 63.100 0.156 0.000 0.760 493 P CB 0.733 32.635 31.700 0.337 0.000 0.773 494 G N 1.659 110.463 108.800 0.007 0.000 2.316 494 G HA2 -0.092 3.870 3.960 0.002 0.000 0.203 494 G HA3 -0.092 3.870 3.960 0.002 0.000 0.203 494 G C 0.464 175.314 174.900 -0.083 0.000 0.999 494 G CA 0.034 45.107 45.100 -0.045 0.000 0.649 494 G HN 0.814 nan 8.290 nan 0.000 0.489 495 A N 0.330 123.097 122.820 -0.088 0.000 2.292 495 A HA 0.522 4.844 4.320 0.002 0.000 0.265 495 A C 0.429 178.007 177.584 -0.010 0.000 1.133 495 A CA 0.664 52.660 52.037 -0.068 0.000 0.807 495 A CB 0.017 18.995 19.000 -0.038 0.000 1.102 495 A HN 0.505 nan 8.150 nan 0.000 0.502 496 D N 0.301 120.710 120.400 0.015 0.000 2.451 496 D HA 0.073 4.714 4.640 0.002 0.000 0.254 496 D C -1.254 175.065 176.300 0.032 0.000 1.204 496 D CA -1.419 52.595 54.000 0.024 0.000 0.896 496 D CB 0.794 41.617 40.800 0.038 0.000 1.136 496 D HN 0.142 nan 8.370 nan 0.000 0.499 497 P HA -0.153 nan 4.420 nan 0.000 0.219 497 P C 0.761 178.081 177.300 0.032 0.000 1.146 497 P CA 1.039 64.154 63.100 0.025 0.000 0.808 497 P CB 0.310 32.017 31.700 0.011 0.000 0.779 498 K N -0.415 120.003 120.400 0.031 0.000 2.444 498 K HA 0.120 4.441 4.320 0.002 0.000 0.193 498 K C 1.118 177.744 176.600 0.045 0.000 1.024 498 K CA -0.093 56.214 56.287 0.033 0.000 1.077 498 K CB 0.144 32.660 32.500 0.026 0.000 0.833 498 K HN 0.074 nan 8.250 nan 0.000 0.517 499 S N 0.453 116.186 115.700 0.056 0.000 2.707 499 S HA 0.138 4.610 4.470 0.002 0.000 0.276 499 S C 1.110 175.764 174.600 0.089 0.000 1.179 499 S CA -0.767 57.477 58.200 0.075 0.000 0.992 499 S CB 1.000 64.253 63.200 0.087 0.000 1.030 499 S HN 0.337 nan 8.310 nan 0.000 0.554 500 R N 1.601 122.166 120.500 0.109 0.000 2.313 500 R HA 0.185 4.526 4.340 0.002 0.000 0.199 500 R C 1.134 177.532 176.300 0.163 0.000 0.958 500 R CA 0.558 56.731 56.100 0.123 0.000 1.047 500 R CB -0.599 29.774 30.300 0.122 0.000 0.955 500 R HN 0.623 nan 8.270 nan 0.000 0.481 501 L N -0.046 121.282 121.223 0.176 0.000 2.554 501 L HA 0.055 4.397 4.340 0.002 0.000 0.226 501 L C 0.997 177.975 176.870 0.179 0.000 1.137 501 L CA 0.238 55.210 54.840 0.219 0.000 0.863 501 L CB 0.221 42.413 42.059 0.221 0.000 0.985 501 L HN 0.290 nan 8.230 nan 0.000 0.451 502 c N -1.231 117.450 118.600 0.135 0.000 3.491 502 c HA 0.312 4.884 4.570 0.002 0.000 0.298 502 c C 2.403 176.556 174.090 0.105 0.000 1.424 502 c CA -0.160 56.237 56.329 0.113 0.000 1.772 502 c CB -0.089 42.468 42.510 0.079 0.000 2.447 502 c HN 0.499 nan 8.230 nan 0.000 0.670 503 A N 0.121 123.006 122.820 0.108 0.000 2.172 503 A HA 0.045 4.367 4.320 0.002 0.000 0.216 503 A C 1.421 179.060 177.584 0.093 0.000 1.154 503 A CA 1.475 53.566 52.037 0.091 0.000 0.701 503 A CB -0.170 18.883 19.000 0.088 0.000 0.789 503 A HN 0.451 nan 8.150 nan 0.000 0.465 504 L N -1.475 119.816 121.223 0.115 0.000 2.858 504 L HA 0.250 4.592 4.340 0.002 0.000 0.251 504 L C 0.294 177.288 176.870 0.207 0.000 1.149 504 L CA -0.178 54.736 54.840 0.124 0.000 0.955 504 L CB -0.273 41.835 42.059 0.082 0.000 1.289 504 L HN 0.271 nan 8.230 nan 0.000 0.542 505 c N -0.214 118.498 118.600 0.187 0.000 2.605 505 c HA 0.487 5.059 4.570 0.002 0.000 0.404 505 c C 2.075 176.213 174.090 0.080 0.000 1.284 505 c CA 0.157 56.607 56.329 0.202 0.000 2.199 505 c CB 0.932 43.523 42.510 0.135 0.000 2.647 505 c HN 0.594 nan 8.230 nan 0.000 0.604 506 A N 2.124 124.884 122.820 -0.099 0.000 1.871 506 A HA 0.545 4.867 4.320 0.002 0.000 0.211 506 A C 1.252 178.744 177.584 -0.153 0.000 1.207 506 A CA 1.302 53.200 52.037 -0.232 0.000 0.620 506 A CB -1.015 17.597 19.000 -0.647 0.000 0.860 506 A HN 2.150 nan 8.150 nan 0.000 0.450 507 G N -0.161 108.549 108.800 -0.150 0.000 2.548 507 G HA2 0.063 4.024 3.960 0.002 0.000 0.208 507 G HA3 0.063 4.024 3.960 0.002 0.000 0.208 507 G C -0.468 174.361 174.900 -0.119 0.000 1.308 507 G CA 0.154 45.195 45.100 -0.099 0.000 0.924 507 G HN 0.962 nan 8.290 nan 0.000 0.540 508 D N -0.643 119.707 120.400 -0.084 0.000 2.403 508 D HA 0.329 4.970 4.640 0.002 0.000 0.278 508 D C 1.084 177.340 176.300 -0.073 0.000 1.230 508 D CA 0.318 54.273 54.000 -0.074 0.000 1.062 508 D CB -0.057 40.713 40.800 -0.049 0.000 1.119 508 D HN 0.290 nan 8.370 nan 0.000 0.557 509 D N -1.018 119.352 120.400 -0.049 0.000 2.265 509 D HA -0.131 4.510 4.640 0.002 0.000 0.208 509 D C 1.122 177.401 176.300 -0.034 0.000 0.977 509 D CA 1.003 54.980 54.000 -0.038 0.000 0.871 509 D CB 0.094 40.883 40.800 -0.019 0.000 0.925 509 D HN 0.463 nan 8.370 nan 0.000 0.485 510 Q N -0.691 119.089 119.800 -0.034 0.000 2.198 510 Q HA 0.274 4.615 4.340 0.002 0.000 0.209 510 Q C 0.860 176.842 176.000 -0.031 0.000 0.848 510 Q CA 0.073 55.860 55.803 -0.027 0.000 0.974 510 Q CB 1.304 30.029 28.738 -0.021 0.000 1.115 510 Q HN 0.198 nan 8.270 nan 0.000 0.494 511 G N 1.454 110.227 108.800 -0.044 0.000 2.153 511 G HA2 -0.283 3.679 3.960 0.002 0.000 0.252 511 G HA3 -0.283 3.679 3.960 0.002 0.000 0.252 511 G C 0.039 174.917 174.900 -0.037 0.000 0.994 511 G CA 0.187 45.261 45.100 -0.044 0.000 0.698 511 G HN 0.288 nan 8.290 nan 0.000 0.521 512 L N -0.240 120.960 121.223 -0.039 0.000 2.399 512 L HA 0.482 4.824 4.340 0.002 0.000 0.265 512 L C 0.693 177.539 176.870 -0.041 0.000 1.089 512 L CA -0.408 54.412 54.840 -0.034 0.000 0.802 512 L CB 0.827 42.868 42.059 -0.030 0.000 1.180 512 L HN 0.138 nan 8.230 nan 0.000 0.454 513 D N 0.885 121.263 120.400 -0.037 0.000 2.723 513 D HA -0.178 4.464 4.640 0.002 0.000 0.236 513 D C 0.053 176.327 176.300 -0.042 0.000 1.138 513 D CA 0.896 54.870 54.000 -0.043 0.000 0.676 513 D CB -0.669 40.098 40.800 -0.054 0.000 1.069 513 D HN 0.447 nan 8.370 nan 0.000 0.430 514 K N -0.681 119.701 120.400 -0.030 0.000 2.451 514 K HA 0.143 4.465 4.320 0.002 0.000 0.280 514 K C 1.089 177.686 176.600 -0.005 0.000 1.020 514 K CA 0.510 56.786 56.287 -0.019 0.000 1.008 514 K CB 0.491 32.988 32.500 -0.005 0.000 0.917 514 K HN 0.466 nan 8.250 nan 0.000 0.478 515 c N 2.191 120.798 118.600 0.012 0.000 4.784 515 c HA -0.172 4.400 4.570 0.002 0.000 0.261 515 c C 0.351 174.442 174.090 0.001 0.000 1.492 515 c CA 0.203 56.551 56.329 0.032 0.000 1.622 515 c CB -2.043 40.489 42.510 0.038 0.000 1.855 515 c HN 0.612 nan 8.230 nan 0.000 0.662 516 V N 2.874 122.764 119.914 -0.040 0.000 2.599 516 V HA 0.176 4.298 4.120 0.002 0.000 0.300 516 V C -1.007 174.991 176.094 -0.159 0.000 1.034 516 V CA 0.503 62.750 62.300 -0.088 0.000 1.115 516 V CB 0.890 32.650 31.823 -0.105 0.000 0.934 516 V HN 0.392 nan 8.190 nan 0.000 0.485 517 P HA 0.105 nan 4.420 nan 0.000 0.232 517 P C -0.776 176.072 177.300 -0.755 0.000 1.738 517 P CA 0.121 63.058 63.100 -0.272 0.000 0.948 517 P CB -0.377 31.298 31.700 -0.042 0.000 1.943 518 N N -2.118 115.953 118.700 -1.049 0.000 2.823 518 N HA 0.085 4.826 4.740 0.002 0.000 0.251 518 N C 0.587 175.655 175.510 -0.737 0.000 1.392 518 N CA -0.763 51.686 53.050 -1.003 0.000 0.864 518 N CB 0.098 38.350 38.487 -0.391 0.000 1.481 518 N HN -0.209 nan 8.380 nan 0.000 0.508 519 S N -0.595 114.953 115.700 -0.253 0.000 2.520 519 S HA -0.272 4.200 4.470 0.002 0.000 0.249 519 S C 1.365 175.975 174.600 0.017 0.000 0.983 519 S CA 1.435 59.685 58.200 0.082 0.000 0.958 519 S CB -0.400 62.896 63.200 0.160 0.000 0.750 519 S HN 0.697 nan 8.310 nan 0.000 0.527 520 K N 1.688 122.047 120.400 -0.069 0.000 2.217 520 K HA -0.003 4.319 4.320 0.002 0.000 0.202 520 K C 0.760 177.324 176.600 -0.060 0.000 1.051 520 K CA 1.004 57.258 56.287 -0.055 0.000 0.952 520 K CB -0.133 32.324 32.500 -0.073 0.000 0.736 520 K HN 0.553 nan 8.250 nan 0.000 0.453 521 E N 0.803 120.961 120.200 -0.069 0.000 2.180 521 E HA 0.033 4.384 4.350 0.002 0.000 0.283 521 E C 0.276 176.854 176.600 -0.036 0.000 1.061 521 E CA 0.073 56.439 56.400 -0.057 0.000 0.861 521 E CB 1.175 30.861 29.700 -0.023 0.000 1.056 521 E HN 0.100 nan 8.360 nan 0.000 0.407 522 K N 3.236 123.526 120.400 -0.184 0.000 2.077 522 K HA -0.217 4.104 4.320 0.002 0.000 0.213 522 K C 0.226 176.736 176.600 -0.150 0.000 1.051 522 K CA 1.593 57.703 56.287 -0.294 0.000 0.929 522 K CB -0.156 31.947 32.500 -0.661 0.000 0.715 522 K HN 0.605 nan 8.250 nan 0.000 0.451 523 Y N -0.927 119.374 120.300 0.002 0.000 2.676 523 Y HA 0.113 4.664 4.550 0.002 0.000 0.331 523 Y C -0.335 175.620 175.900 0.092 0.000 1.128 523 Y CA -0.951 57.148 58.100 -0.001 0.000 1.360 523 Y CB -0.893 37.558 38.460 -0.016 0.000 1.176 523 Y HN 0.048 nan 8.280 nan 0.000 0.518 524 Y N 0.548 120.920 120.300 0.119 0.000 2.334 524 Y HA 0.625 5.176 4.550 0.002 0.000 0.328 524 Y C 0.751 176.710 175.900 0.097 0.000 1.130 524 Y CA 0.064 58.222 58.100 0.098 0.000 1.163 524 Y CB 0.829 39.326 38.460 0.061 0.000 1.207 524 Y HN 0.393 nan 8.280 nan 0.000 0.471 525 G N 3.478 111.794 108.800 -0.807 0.000 2.760 525 G HA2 -0.329 3.633 3.960 0.002 0.000 0.246 525 G HA3 -0.329 3.633 3.960 0.002 0.000 0.246 525 G C -0.307 174.470 174.900 -0.205 0.000 1.359 525 G CA 0.039 44.746 45.100 -0.655 0.000 0.861 525 G HN 0.722 nan 8.290 nan 0.000 0.541 526 Y N 0.805 121.073 120.300 -0.053 0.000 2.097 526 Y HA -0.126 4.425 4.550 0.002 0.000 0.282 526 Y C 3.455 179.408 175.900 0.087 0.000 1.152 526 Y CA 3.219 61.325 58.100 0.011 0.000 1.136 526 Y CB -1.062 37.383 38.460 -0.025 0.000 0.975 526 Y HN 0.919 nan 8.280 nan 0.000 0.498 527 T N -3.151 111.585 114.554 0.304 0.000 2.812 527 T HA -0.061 4.291 4.350 0.002 0.000 0.264 527 T C 2.352 177.193 174.700 0.235 0.000 1.042 527 T CA 1.139 63.454 62.100 0.358 0.000 1.140 527 T CB -1.148 67.952 68.868 0.387 0.000 0.870 527 T HN 0.342 nan 8.240 nan 0.000 0.445 528 G N 1.425 110.311 108.800 0.144 0.000 2.421 528 G HA2 0.032 3.993 3.960 0.002 0.000 0.216 528 G HA3 0.032 3.993 3.960 0.002 0.000 0.216 528 G C 1.941 176.888 174.900 0.079 0.000 1.171 528 G CA 0.885 46.044 45.100 0.099 0.000 0.775 528 G HN 0.756 nan 8.290 nan 0.000 0.543 529 A N 0.014 122.888 122.820 0.089 0.000 1.969 529 A HA 0.126 4.447 4.320 0.002 0.000 0.218 529 A C 2.138 179.740 177.584 0.030 0.000 1.169 529 A CA 1.451 53.515 52.037 0.045 0.000 0.635 529 A CB -0.463 18.590 19.000 0.089 0.000 0.810 529 A HN 0.351 nan 8.150 nan 0.000 0.445 530 F N 1.028 120.952 119.950 -0.043 0.000 2.113 530 F HA -0.113 4.415 4.527 0.002 0.000 0.297 530 F C 2.333 178.083 175.800 -0.083 0.000 1.103 530 F CA 1.615 59.590 58.000 -0.042 0.000 1.248 530 F CB -0.487 38.548 39.000 0.058 0.000 0.999 530 F HN 0.303 nan 8.300 nan 0.000 0.475 531 R N -0.181 120.123 120.500 -0.326 0.000 2.127 531 R HA -0.220 4.122 4.340 0.002 0.000 0.238 531 R C 2.525 178.495 176.300 -0.549 0.000 1.134 531 R CA 1.762 57.437 56.100 -0.709 0.000 0.975 531 R CB -1.395 28.076 30.300 -1.381 0.000 0.865 531 R HN 0.516 nan 8.270 nan 0.000 0.447 532 c N 0.486 118.729 118.600 -0.595 0.000 2.413 532 c HA -0.076 4.496 4.570 0.002 0.000 0.277 532 c C 2.496 176.280 174.090 -0.510 0.000 1.265 532 c CA 0.815 56.606 56.329 -0.896 0.000 1.752 532 c CB -1.085 40.962 42.510 -0.772 0.000 1.998 532 c HN 0.712 nan 8.230 nan 0.000 0.489 533 L N 2.233 123.238 121.223 -0.364 0.000 2.007 533 L HA 0.183 4.525 4.340 0.002 0.000 0.205 533 L C 2.739 179.497 176.870 -0.187 0.000 1.073 533 L CA 2.639 57.335 54.840 -0.241 0.000 0.744 533 L CB -1.360 40.600 42.059 -0.165 0.000 0.898 533 L HN 0.329 nan 8.230 nan 0.000 0.435 534 A N -0.508 122.151 122.820 -0.268 0.000 1.927 534 A HA -0.280 4.041 4.320 0.002 0.000 0.220 534 A C 2.051 179.602 177.584 -0.055 0.000 1.185 534 A CA 2.184 54.163 52.037 -0.097 0.000 0.639 534 A CB -0.859 18.076 19.000 -0.107 0.000 0.820 534 A HN 0.688 nan 8.150 nan 0.000 0.451 535 E N -1.014 119.115 120.200 -0.119 0.000 2.512 535 E HA 0.023 4.375 4.350 0.002 0.000 0.195 535 E C -0.380 176.166 176.600 -0.090 0.000 1.083 535 E CA 0.343 56.697 56.400 -0.078 0.000 0.873 535 E CB -0.097 29.555 29.700 -0.081 0.000 0.897 535 E HN 0.524 nan 8.360 nan 0.000 0.514 536 D N -1.033 119.301 120.400 -0.111 0.000 3.012 536 D HA -0.161 4.480 4.640 0.002 0.000 0.222 536 D C 0.741 176.974 176.300 -0.111 0.000 1.167 536 D CA 0.424 54.365 54.000 -0.098 0.000 0.854 536 D CB -1.265 39.496 40.800 -0.065 0.000 1.107 536 D HN 0.112 nan 8.370 nan 0.000 0.421 537 V N -0.991 118.820 119.914 -0.172 0.000 2.488 537 V HA 0.157 4.278 4.120 0.002 0.000 0.246 537 V C 1.657 177.657 176.094 -0.156 0.000 1.046 537 V CA 1.778 63.980 62.300 -0.165 0.000 1.053 537 V CB 0.217 31.870 31.823 -0.284 0.000 0.679 537 V HN 0.391 nan 8.190 nan 0.000 0.458 538 G N -1.443 107.237 108.800 -0.199 0.000 2.498 538 G HA2 0.430 4.392 3.960 0.002 0.000 0.312 538 G HA3 0.430 4.392 3.960 0.002 0.000 0.312 538 G C -0.478 174.319 174.900 -0.171 0.000 1.230 538 G CA -0.232 44.756 45.100 -0.187 0.000 0.968 538 G HN 0.070 nan 8.290 nan 0.000 0.481 539 D N -1.082 119.219 120.400 -0.165 0.000 2.289 539 D HA 0.068 4.709 4.640 0.002 0.000 0.207 539 D C 0.721 176.924 176.300 -0.161 0.000 0.966 539 D CA 0.816 54.738 54.000 -0.131 0.000 0.868 539 D CB 0.960 41.704 40.800 -0.093 0.000 0.943 539 D HN 0.214 nan 8.370 nan 0.000 0.514 540 V N -0.644 119.105 119.914 -0.275 0.000 3.012 540 V HA 0.723 4.844 4.120 0.002 0.000 0.307 540 V C -1.848 173.913 176.094 -0.554 0.000 1.166 540 V CA -0.832 61.242 62.300 -0.377 0.000 0.974 540 V CB 2.051 33.606 31.823 -0.447 0.000 1.040 540 V HN 0.023 nan 8.190 nan 0.000 0.428 541 A N 5.055 127.567 122.820 -0.513 0.000 2.386 541 A HA 0.923 5.244 4.320 0.002 0.000 0.311 541 A C -1.501 175.775 177.584 -0.514 0.000 1.068 541 A CA -0.423 51.349 52.037 -0.440 0.000 0.743 541 A CB 1.359 20.286 19.000 -0.122 0.000 1.258 541 A HN 0.792 nan 8.150 nan 0.000 0.429 542 F N 2.227 122.171 119.950 -0.010 0.000 2.325 542 F HA 0.514 5.043 4.527 0.003 0.000 0.369 542 F C 0.595 176.492 175.800 0.163 0.000 1.095 542 F CA -0.295 57.767 58.000 0.103 0.000 1.082 542 F CB 1.553 40.636 39.000 0.139 0.000 1.289 542 F HN 0.563 nan 8.300 nan 0.000 0.462 543 V N -0.030 120.066 119.914 0.302 0.000 3.149 543 V HA 0.694 4.815 4.120 0.002 0.000 0.310 543 V C -0.926 175.312 176.094 0.240 0.000 1.353 543 V CA -1.382 61.106 62.300 0.313 0.000 1.040 543 V CB 1.915 33.864 31.823 0.209 0.000 1.136 543 V HN 0.484 nan 8.190 nan 0.000 0.477 544 K N -0.389 120.056 120.400 0.076 0.000 2.221 544 K HA 0.522 4.844 4.320 0.002 0.000 0.243 544 K C 0.631 177.189 176.600 -0.071 0.000 0.968 544 K CA -0.123 56.163 56.287 -0.003 0.000 0.846 544 K CB 1.600 33.955 32.500 -0.243 0.000 1.141 544 K HN 0.635 nan 8.250 nan 0.000 0.434 545 N N 1.329 120.030 118.700 0.002 0.000 2.049 545 N HA -0.291 4.450 4.740 0.002 0.000 0.198 545 N C 0.561 176.083 175.510 0.020 0.000 1.030 545 N CA 2.654 55.729 53.050 0.042 0.000 0.870 545 N CB -0.370 38.151 38.487 0.057 0.000 1.045 545 N HN 0.773 nan 8.380 nan 0.000 0.434 546 D N -1.510 118.831 120.400 -0.099 0.000 2.172 546 D HA -0.164 4.477 4.640 0.002 0.000 0.196 546 D C 1.685 177.894 176.300 -0.152 0.000 0.999 546 D CA 1.832 55.755 54.000 -0.129 0.000 0.856 546 D CB -0.469 40.185 40.800 -0.244 0.000 0.934 546 D HN 0.374 nan 8.370 nan 0.000 0.453 547 T N -0.129 114.262 114.554 -0.272 0.000 2.788 547 T HA -0.120 4.232 4.350 0.002 0.000 0.268 547 T C 2.166 176.504 174.700 -0.603 0.000 1.044 547 T CA 0.658 62.547 62.100 -0.350 0.000 1.139 547 T CB -0.343 68.331 68.868 -0.323 0.000 0.867 547 T HN 0.018 nan 8.240 nan 0.000 0.454 548 V N -0.203 119.334 119.914 -0.628 0.000 2.295 548 V HA -0.157 3.964 4.120 0.002 0.000 0.246 548 V C 2.114 177.902 176.094 -0.510 0.000 1.049 548 V CA 1.437 63.231 62.300 -0.842 0.000 1.024 548 V CB -0.690 30.805 31.823 -0.547 0.000 0.648 548 V HN 0.583 nan 8.190 nan 0.000 0.447 549 W N 0.327 121.455 121.300 -0.287 0.000 2.418 549 W HA -0.045 4.617 4.660 0.002 0.000 0.292 549 W C 2.490 178.920 176.519 -0.147 0.000 1.213 549 W CA 1.027 58.272 57.345 -0.168 0.000 1.283 549 W CB -0.302 29.080 29.460 -0.130 0.000 1.119 549 W HN 0.242 nan 8.180 nan 0.000 0.542 550 E N -0.393 119.826 120.200 0.032 0.000 2.347 550 E HA -0.088 4.264 4.350 0.002 0.000 0.196 550 E C 0.721 177.303 176.600 -0.031 0.000 1.008 550 E CA 0.665 57.062 56.400 -0.005 0.000 0.852 550 E CB -0.263 29.417 29.700 -0.033 0.000 0.783 550 E HN 0.397 nan 8.360 nan 0.000 0.505 551 N N 0.964 119.627 118.700 -0.062 0.000 2.351 551 N HA 0.043 4.784 4.740 0.002 0.000 0.254 551 N C -0.564 174.963 175.510 0.028 0.000 1.241 551 N CA 0.157 53.198 53.050 -0.015 0.000 0.883 551 N CB 1.302 39.888 38.487 0.166 0.000 1.202 551 N HN 0.035 nan 8.380 nan 0.000 0.512 552 T N -2.525 112.017 114.554 -0.021 0.000 2.883 552 T HA 0.339 4.691 4.350 0.002 0.000 0.296 552 T C 0.081 174.767 174.700 -0.023 0.000 1.117 552 T CA -0.562 61.537 62.100 -0.000 0.000 1.006 552 T CB 1.735 70.578 68.868 -0.041 0.000 1.191 552 T HN -0.024 nan 8.240 nan 0.000 0.508 553 N N 0.146 118.840 118.700 -0.010 0.000 2.735 553 N HA -0.129 4.613 4.740 0.002 0.000 0.248 553 N C 0.883 176.385 175.510 -0.013 0.000 1.083 553 N CA 1.689 54.733 53.050 -0.010 0.000 0.703 553 N CB -1.696 36.785 38.487 -0.010 0.000 1.005 553 N HN 1.889 nan 8.380 nan 0.000 0.550 554 G N -0.811 107.971 108.800 -0.030 0.000 2.295 554 G HA2 -0.333 3.629 3.960 0.002 0.000 0.287 554 G HA3 -0.333 3.629 3.960 0.002 0.000 0.287 554 G C 0.593 175.469 174.900 -0.039 0.000 1.055 554 G CA 0.504 45.578 45.100 -0.043 0.000 0.922 554 G HN 0.499 nan 8.290 nan 0.000 0.503 555 E N -0.671 119.504 120.200 -0.043 0.000 2.460 555 E HA 0.105 4.456 4.350 0.002 0.000 0.200 555 E C 2.119 178.689 176.600 -0.051 0.000 1.011 555 E CA 0.757 57.140 56.400 -0.028 0.000 0.912 555 E CB 0.437 30.136 29.700 -0.002 0.000 0.953 555 E HN 0.448 nan 8.360 nan 0.000 0.494 556 S N -0.089 115.551 115.700 -0.100 0.000 2.468 556 S HA -0.065 4.406 4.470 0.002 0.000 0.226 556 S C 1.429 175.948 174.600 -0.134 0.000 1.051 556 S CA 1.695 59.813 58.200 -0.136 0.000 0.943 556 S CB 0.046 63.078 63.200 -0.280 0.000 0.810 556 S HN 0.372 nan 8.310 nan 0.000 0.509 557 T N -0.945 113.524 114.554 -0.142 0.000 8.285 557 T HA -0.239 4.112 4.350 0.002 0.000 0.317 557 T C 0.154 174.776 174.700 -0.129 0.000 2.029 557 T CA 1.255 63.291 62.100 -0.107 0.000 3.092 557 T CB -2.584 66.250 68.868 -0.057 0.000 2.254 557 T HN 1.058 nan 8.240 nan 0.000 1.172 558 A N 2.154 124.841 122.820 -0.221 0.000 2.425 558 A HA 0.527 4.849 4.320 0.002 0.000 0.249 558 A C 1.504 178.921 177.584 -0.279 0.000 1.084 558 A CA 0.284 52.188 52.037 -0.221 0.000 0.781 558 A CB 0.326 19.152 19.000 -0.290 0.000 1.019 558 A HN 0.591 nan 8.150 nan 0.000 0.490 559 D N 2.811 123.167 120.400 -0.072 0.000 2.269 559 D HA -0.316 4.325 4.640 0.002 0.000 0.191 559 D C 1.708 177.999 176.300 -0.016 0.000 1.007 559 D CA 2.190 56.191 54.000 0.001 0.000 0.855 559 D CB -0.915 39.952 40.800 0.112 0.000 0.979 559 D HN 0.920 nan 8.370 nan 0.000 0.452 560 W N 1.809 123.131 121.300 0.037 0.000 2.364 560 W HA 0.130 4.792 4.660 0.003 0.000 0.281 560 W C 1.919 178.457 176.519 0.032 0.000 1.219 560 W CA 1.120 58.483 57.345 0.031 0.000 1.220 560 W CB -0.935 28.546 29.460 0.035 0.000 1.127 560 W HN 0.129 nan 8.180 nan 0.000 0.556 561 A N 1.188 123.558 122.820 -0.752 0.000 1.942 561 A HA 0.004 4.325 4.320 0.002 0.000 0.209 561 A C 2.065 179.480 177.584 -0.282 0.000 1.214 561 A CA 1.260 52.909 52.037 -0.647 0.000 0.686 561 A CB -0.704 17.613 19.000 -1.139 0.000 0.871 561 A HN 0.092 nan 8.150 nan 0.000 0.460 562 K N 1.697 121.946 120.400 -0.251 0.000 2.127 562 K HA -0.239 4.083 4.320 0.002 0.000 0.212 562 K C 0.886 177.444 176.600 -0.069 0.000 1.050 562 K CA 2.245 58.454 56.287 -0.130 0.000 0.929 562 K CB -0.598 31.844 32.500 -0.098 0.000 0.715 562 K HN 0.822 nan 8.250 nan 0.000 0.457 563 N N -0.245 118.426 118.700 -0.048 0.000 2.455 563 N HA 0.146 4.887 4.740 0.002 0.000 0.258 563 N C -0.813 174.705 175.510 0.012 0.000 1.158 563 N CA -0.349 52.693 53.050 -0.014 0.000 0.893 563 N CB 0.192 38.675 38.487 -0.006 0.000 1.173 563 N HN 0.006 nan 8.380 nan 0.000 0.503 564 L N 0.545 121.787 121.223 0.031 0.000 2.307 564 L HA 0.357 4.699 4.340 0.002 0.000 0.284 564 L C -0.536 176.409 176.870 0.126 0.000 1.023 564 L CA -0.932 53.981 54.840 0.121 0.000 0.810 564 L CB 1.652 43.836 42.059 0.208 0.000 1.231 564 L HN 0.278 nan 8.230 nan 0.000 0.423 565 N N 1.187 119.964 118.700 0.129 0.000 2.392 565 N HA 0.209 4.951 4.740 0.002 0.000 0.283 565 N C 0.978 176.585 175.510 0.161 0.000 1.003 565 N CA -0.726 52.370 53.050 0.077 0.000 0.892 565 N CB 1.074 39.561 38.487 -0.000 0.000 1.193 565 N HN 0.502 nan 8.380 nan 0.000 0.487 566 R N 1.548 122.095 120.500 0.078 0.000 2.341 566 R HA -0.031 4.310 4.340 0.002 0.000 0.213 566 R C 0.104 176.433 176.300 0.049 0.000 1.082 566 R CA 0.885 57.016 56.100 0.052 0.000 1.017 566 R CB 0.053 30.139 30.300 -0.356 0.000 0.860 566 R HN 0.480 nan 8.270 nan 0.000 0.473 567 E N 0.855 121.058 120.200 0.004 0.000 2.479 567 E HA -0.006 4.346 4.350 0.002 0.000 0.193 567 E C 0.362 176.921 176.600 -0.067 0.000 1.049 567 E CA 0.275 56.659 56.400 -0.026 0.000 0.870 567 E CB 0.222 29.901 29.700 -0.035 0.000 0.944 567 E HN 0.346 nan 8.360 nan 0.000 0.492 568 D N -0.833 119.482 120.400 -0.142 0.000 2.346 568 D HA 0.022 4.664 4.640 0.002 0.000 0.206 568 D C 0.005 175.987 176.300 -0.530 0.000 1.001 568 D CA 0.301 54.067 54.000 -0.389 0.000 0.871 568 D CB 0.310 40.735 40.800 -0.624 0.000 0.943 568 D HN 0.074 nan 8.370 nan 0.000 0.518 569 F N 0.226 120.164 119.950 -0.021 0.000 2.483 569 F HA 0.540 5.069 4.527 0.002 0.000 0.329 569 F C 0.734 176.528 175.800 -0.010 0.000 1.064 569 F CA -0.874 57.125 58.000 -0.001 0.000 0.986 569 F CB 1.436 40.461 39.000 0.042 0.000 1.218 569 F HN -0.527 nan 8.300 nan 0.000 0.484 570 R N 0.642 121.266 120.500 0.207 0.000 2.836 570 R HA 0.740 5.081 4.340 0.002 0.000 0.269 570 R C -1.724 174.653 176.300 0.128 0.000 1.010 570 R CA -0.833 55.341 56.100 0.123 0.000 0.930 570 R CB 2.119 32.465 30.300 0.077 0.000 1.218 570 R HN 0.561 nan 8.270 nan 0.000 0.473 571 L N 2.457 123.742 121.223 0.103 0.000 2.331 571 L HA 0.546 4.887 4.340 0.002 0.000 0.275 571 L C -0.653 176.287 176.870 0.117 0.000 1.022 571 L CA -0.850 54.054 54.840 0.107 0.000 0.812 571 L CB 1.354 43.470 42.059 0.096 0.000 1.257 571 L HN 0.320 nan 8.230 nan 0.000 0.435 572 L N 1.896 123.216 121.223 0.161 0.000 2.264 572 L HA 0.404 4.746 4.340 0.002 0.000 0.289 572 L C -0.440 176.529 176.870 0.165 0.000 1.044 572 L CA -0.479 54.490 54.840 0.216 0.000 0.807 572 L CB 1.188 43.467 42.059 0.366 0.000 1.192 572 L HN 0.678 nan 8.230 nan 0.000 0.425 573 c N 2.940 121.594 118.600 0.089 0.000 2.362 573 c HA 0.264 4.836 4.570 0.002 0.000 0.363 573 c C 1.924 175.945 174.090 -0.115 0.000 1.220 573 c CA -0.691 55.621 56.329 -0.028 0.000 2.379 573 c CB 1.085 43.576 42.510 -0.032 0.000 2.351 573 c HN 0.804 nan 8.230 nan 0.000 0.582 574 L N 1.211 122.273 121.223 -0.269 0.000 2.478 574 L HA -0.038 4.304 4.340 0.002 0.000 0.223 574 L C 1.558 178.310 176.870 -0.196 0.000 1.140 574 L CA 1.006 55.583 54.840 -0.439 0.000 0.842 574 L CB -0.410 41.383 42.059 -0.444 0.000 0.953 574 L HN 0.787 nan 8.230 nan 0.000 0.452 575 D N -0.648 119.697 120.400 -0.092 0.000 2.325 575 D HA 0.064 4.705 4.640 0.002 0.000 0.234 575 D C 1.385 177.705 176.300 0.033 0.000 1.122 575 D CA 0.495 54.479 54.000 -0.027 0.000 0.850 575 D CB -0.065 40.717 40.800 -0.030 0.000 0.921 575 D HN 0.151 nan 8.370 nan 0.000 0.513 576 G N -0.678 108.171 108.800 0.082 0.000 2.143 576 G HA2 -0.265 3.696 3.960 0.002 0.000 0.248 576 G HA3 -0.265 3.696 3.960 0.002 0.000 0.248 576 G C 0.312 175.278 174.900 0.110 0.000 0.991 576 G CA 0.507 45.694 45.100 0.145 0.000 0.689 576 G HN 0.489 nan 8.290 nan 0.000 0.522 577 T N -0.062 114.539 114.554 0.079 0.000 2.943 577 T HA 0.687 5.039 4.350 0.002 0.000 0.284 577 T C 0.567 175.311 174.700 0.073 0.000 1.015 577 T CA -0.379 61.757 62.100 0.059 0.000 1.042 577 T CB 1.284 70.169 68.868 0.027 0.000 1.055 577 T HN 0.407 nan 8.240 nan 0.000 0.500 578 R N 1.146 121.683 120.500 0.062 0.000 2.732 578 R HA 0.716 5.057 4.340 0.002 0.000 0.278 578 R C -0.466 175.863 176.300 0.049 0.000 0.976 578 R CA -0.872 55.268 56.100 0.067 0.000 0.963 578 R CB 1.425 31.762 30.300 0.062 0.000 1.150 578 R HN 0.442 nan 8.270 nan 0.000 0.478 579 K N 1.245 121.677 120.400 0.053 0.000 2.556 579 K HA 0.389 4.710 4.320 0.002 0.000 0.274 579 K C -2.813 173.819 176.600 0.053 0.000 0.966 579 K CA -2.065 54.248 56.287 0.043 0.000 0.865 579 K CB 2.417 34.937 32.500 0.033 0.000 1.444 579 K HN 0.312 nan 8.250 nan 0.000 0.433 580 P HA -0.029 nan 4.420 nan 0.000 0.272 580 P C 0.694 178.037 177.300 0.071 0.000 1.223 580 P CA -0.440 62.691 63.100 0.052 0.000 0.784 580 P CB 0.412 32.140 31.700 0.046 0.000 0.923 581 V N -0.716 119.229 119.914 0.052 0.000 3.593 581 V HA -0.047 4.075 4.120 0.002 0.000 0.275 581 V C 0.975 177.205 176.094 0.227 0.000 1.237 581 V CA 1.746 64.083 62.300 0.062 0.000 1.194 581 V CB -2.076 29.688 31.823 -0.099 0.000 0.949 581 V HN 0.672 nan 8.190 nan 0.000 0.467 582 T N -4.203 110.494 114.554 0.239 0.000 3.023 582 T HA 0.284 4.636 4.350 0.002 0.000 0.253 582 T C 0.954 175.775 174.700 0.200 0.000 1.038 582 T CA 0.277 62.602 62.100 0.376 0.000 0.962 582 T CB 0.190 69.243 68.868 0.309 0.000 1.018 582 T HN 0.410 nan 8.240 nan 0.000 0.521 583 E N 0.990 121.272 120.200 0.137 0.000 2.370 583 E HA 0.597 4.948 4.350 0.002 0.000 0.194 583 E C 1.699 178.331 176.600 0.054 0.000 1.057 583 E CA -0.013 56.430 56.400 0.071 0.000 1.011 583 E CB -0.232 29.494 29.700 0.043 0.000 1.132 583 E HN 0.567 nan 8.360 nan 0.000 0.450 584 A N 0.270 123.152 122.820 0.103 0.000 1.908 584 A HA -0.280 4.042 4.320 0.002 0.000 0.218 584 A C 2.087 179.724 177.584 0.089 0.000 1.181 584 A CA 1.694 53.795 52.037 0.107 0.000 0.627 584 A CB -0.314 18.778 19.000 0.152 0.000 0.818 584 A HN 0.284 nan 8.150 nan 0.000 0.445 585 Q N 0.578 120.421 119.800 0.072 0.000 2.234 585 Q HA -0.143 4.198 4.340 0.002 0.000 0.206 585 Q C 1.982 177.935 176.000 -0.078 0.000 0.980 585 Q CA 2.332 58.186 55.803 0.085 0.000 0.869 585 Q CB -0.320 28.438 28.738 0.034 0.000 0.912 585 Q HN 0.754 nan 8.270 nan 0.000 0.436 586 S N -2.930 112.679 115.700 -0.151 0.000 2.506 586 S HA 0.089 4.561 4.470 0.002 0.000 0.219 586 S C 0.816 175.217 174.600 -0.332 0.000 1.031 586 S CA 0.045 58.108 58.200 -0.228 0.000 0.911 586 S CB 0.103 63.239 63.200 -0.107 0.000 0.812 586 S HN 0.345 nan 8.310 nan 0.000 0.497 587 c N 4.160 122.603 118.600 -0.261 0.000 2.878 587 c HA 0.688 5.259 4.570 0.002 0.000 0.313 587 c C -0.301 173.717 174.090 -0.120 0.000 1.397 587 c CA -0.716 55.501 56.329 -0.187 0.000 1.636 587 c CB -2.147 40.330 42.510 -0.054 0.000 2.075 587 c HN 0.746 nan 8.230 nan 0.000 0.518 588 H N -0.557 118.503 119.070 -0.017 0.000 2.797 588 H HA 0.574 5.131 4.556 0.002 0.000 0.362 588 H C 0.261 175.556 175.328 -0.055 0.000 1.183 588 H CA -1.405 54.637 56.048 -0.010 0.000 1.197 588 H CB 0.482 30.239 29.762 -0.009 0.000 1.835 588 H HN 0.128 nan 8.280 nan 0.000 0.567 589 L N -0.308 121.025 121.223 0.183 0.000 2.416 589 L HA 0.577 4.919 4.340 0.002 0.000 0.216 589 L C 0.412 177.291 176.870 0.015 0.000 1.098 589 L CA 0.778 55.640 54.840 0.037 0.000 0.840 589 L CB 0.081 42.160 42.059 0.033 0.000 0.981 589 L HN 0.911 nan 8.230 nan 0.000 0.462 590 A N -0.602 122.201 122.820 -0.029 0.000 2.517 590 A HA 0.401 4.722 4.320 0.002 0.000 0.296 590 A C -1.621 175.755 177.584 -0.347 0.000 0.983 590 A CA -0.423 51.504 52.037 -0.184 0.000 0.634 590 A CB 0.854 19.752 19.000 -0.170 0.000 1.341 590 A HN -0.219 nan 8.150 nan 0.000 0.438 591 V N 1.008 120.679 119.914 -0.405 0.000 2.347 591 V HA 0.808 4.929 4.120 0.002 0.000 0.280 591 V C 0.374 176.182 176.094 -0.477 0.000 1.021 591 V CA 0.383 62.422 62.300 -0.434 0.000 0.847 591 V CB 0.598 32.190 31.823 -0.385 0.000 0.990 591 V HN 2.288 nan 8.190 nan 0.000 0.444 592 A N 8.611 131.033 122.820 -0.663 0.000 2.279 592 A HA 0.942 5.264 4.320 0.002 0.000 0.303 592 A C -2.601 174.551 177.584 -0.720 0.000 1.108 592 A CA -1.834 49.716 52.037 -0.812 0.000 0.830 592 A CB 0.809 19.206 19.000 -1.005 0.000 1.106 592 A HN 0.793 nan 8.150 nan 0.000 0.493 593 P HA 0.165 nan 4.420 nan 0.000 0.279 593 P C -0.766 176.531 177.300 -0.006 0.000 1.239 593 P CA -0.512 62.431 63.100 -0.261 0.000 0.789 593 P CB 0.444 31.986 31.700 -0.263 0.000 0.933 594 N N 0.932 119.716 118.700 0.141 0.000 2.305 594 N HA -0.041 4.701 4.740 0.002 0.000 0.232 594 N C 0.485 176.362 175.510 0.612 0.000 1.274 594 N CA 0.455 53.749 53.050 0.406 0.000 0.870 594 N CB -0.414 38.261 38.487 0.313 0.000 1.105 594 N HN 0.460 nan 8.380 nan 0.000 0.436 595 H N -0.463 118.861 119.070 0.422 0.000 2.690 595 H HA 0.469 5.027 4.556 0.002 0.000 0.365 595 H C -0.202 175.327 175.328 0.336 0.000 1.142 595 H CA -0.466 55.813 56.048 0.385 0.000 1.417 595 H CB 0.753 30.718 29.762 0.339 0.000 1.446 595 H HN 0.591 nan 8.280 nan 0.000 0.599 596 A N 2.129 125.172 122.820 0.372 0.000 2.594 596 A HA 0.432 4.754 4.320 0.002 0.000 0.291 596 A C -1.023 176.681 177.584 0.200 0.000 1.105 596 A CA -0.679 51.492 52.037 0.224 0.000 0.694 596 A CB 1.234 20.208 19.000 -0.044 0.000 1.291 596 A HN 0.431 nan 8.150 nan 0.000 0.410 597 V N 1.601 121.639 119.914 0.207 0.000 2.461 597 V HA 0.474 4.595 4.120 0.002 0.000 0.275 597 V C 0.488 176.622 176.094 0.067 0.000 1.047 597 V CA 0.004 62.429 62.300 0.209 0.000 0.955 597 V CB 0.787 32.831 31.823 0.369 0.000 0.988 597 V HN 1.099 nan 8.190 nan 0.000 0.471 598 V N 2.709 122.621 119.914 -0.003 0.000 3.096 598 V HA 1.093 5.215 4.120 0.002 0.000 0.319 598 V C -0.154 175.902 176.094 -0.062 0.000 1.103 598 V CA -0.110 62.172 62.300 -0.030 0.000 1.016 598 V CB 2.009 33.811 31.823 -0.035 0.000 1.090 598 V HN 1.110 nan 8.190 nan 0.000 0.449 599 S N 0.801 116.476 115.700 -0.042 0.000 2.663 599 S HA 0.487 4.959 4.470 0.002 0.000 0.264 599 S C -1.232 173.357 174.600 -0.019 0.000 1.112 599 S CA -0.982 57.193 58.200 -0.043 0.000 0.823 599 S CB 0.779 63.970 63.200 -0.015 0.000 1.111 599 S HN 1.000 nan 8.310 nan 0.000 0.476 600 L N 2.607 123.823 121.223 -0.012 0.000 2.380 600 L HA 0.285 4.627 4.340 0.002 0.000 0.273 600 L C 1.711 178.591 176.870 0.016 0.000 1.138 600 L CA -0.175 54.664 54.840 -0.001 0.000 0.832 600 L CB 1.301 43.360 42.059 -0.001 0.000 1.124 600 L HN 1.028 nan 8.230 nan 0.000 0.454 601 S N 1.333 117.043 115.700 0.018 0.000 2.392 601 S HA -0.237 4.235 4.470 0.002 0.000 0.232 601 S C 1.454 176.072 174.600 0.030 0.000 1.041 601 S CA 1.649 59.865 58.200 0.027 0.000 1.026 601 S CB -0.343 62.873 63.200 0.025 0.000 0.845 601 S HN 0.836 nan 8.310 nan 0.000 0.465 602 E N 0.855 121.070 120.200 0.025 0.000 2.418 602 E HA -0.084 4.267 4.350 0.002 0.000 0.197 602 E C 1.674 178.296 176.600 0.038 0.000 1.026 602 E CA 0.495 56.910 56.400 0.025 0.000 0.862 602 E CB -0.065 29.644 29.700 0.015 0.000 0.799 602 E HN 0.292 nan 8.360 nan 0.000 0.518 603 R N 0.083 120.612 120.500 0.049 0.000 2.250 603 R HA 0.290 4.632 4.340 0.002 0.000 0.194 603 R C 2.220 178.584 176.300 0.107 0.000 0.927 603 R CA 0.898 57.048 56.100 0.082 0.000 1.052 603 R CB -0.356 29.986 30.300 0.070 0.000 1.055 603 R HN 0.239 nan 8.270 nan 0.000 0.537 604 A N 1.666 124.530 122.820 0.074 0.000 1.896 604 A HA -0.275 4.046 4.320 0.002 0.000 0.220 604 A C 2.306 179.946 177.584 0.093 0.000 1.206 604 A CA 2.528 54.610 52.037 0.074 0.000 0.647 604 A CB -0.825 18.208 19.000 0.055 0.000 0.828 604 A HN 0.324 nan 8.150 nan 0.000 0.455 605 A N -1.640 121.237 122.820 0.095 0.000 1.917 605 A HA -0.282 4.039 4.320 0.002 0.000 0.219 605 A C 2.164 179.834 177.584 0.143 0.000 1.182 605 A CA 2.051 54.150 52.037 0.102 0.000 0.633 605 A CB -1.028 18.024 19.000 0.087 0.000 0.819 605 A HN 0.839 nan 8.150 nan 0.000 0.448 606 H N -0.856 118.245 119.070 0.053 0.000 2.299 606 H HA -0.075 4.483 4.556 0.002 0.000 0.302 606 H C 2.156 177.538 175.328 0.091 0.000 1.078 606 H CA 1.697 57.781 56.048 0.060 0.000 1.323 606 H CB -0.006 29.784 29.762 0.046 0.000 1.381 606 H HN 0.217 nan 8.280 nan 0.000 0.498 607 V N 1.516 121.436 119.914 0.010 0.000 2.278 607 V HA -0.316 3.805 4.120 0.002 0.000 0.251 607 V C 2.540 178.677 176.094 0.071 0.000 1.062 607 V CA 2.435 64.744 62.300 0.015 0.000 1.038 607 V CB -0.682 31.205 31.823 0.106 0.000 0.646 607 V HN 0.546 nan 8.190 nan 0.000 0.447 608 E N -0.312 119.944 120.200 0.092 0.000 2.038 608 E HA -0.329 4.023 4.350 0.002 0.000 0.195 608 E C 2.334 178.991 176.600 0.096 0.000 1.000 608 E CA 1.944 58.411 56.400 0.111 0.000 0.803 608 E CB -0.357 29.401 29.700 0.095 0.000 0.750 608 E HN 0.672 nan 8.360 nan 0.000 0.448 609 Q N 0.349 120.188 119.800 0.065 0.000 2.096 609 Q HA -0.163 4.178 4.340 0.002 0.000 0.204 609 Q C 2.268 178.310 176.000 0.071 0.000 0.982 609 Q CA 1.936 57.779 55.803 0.066 0.000 0.850 609 Q CB 0.051 28.828 28.738 0.065 0.000 0.901 609 Q HN 0.336 nan 8.270 nan 0.000 0.422 610 V N 0.917 120.834 119.914 0.005 0.000 2.358 610 V HA -0.248 3.874 4.120 0.002 0.000 0.246 610 V C 2.361 178.565 176.094 0.183 0.000 1.047 610 V CA 1.091 63.419 62.300 0.048 0.000 1.035 610 V CB -0.487 31.284 31.823 -0.087 0.000 0.658 610 V HN 0.279 nan 8.190 nan 0.000 0.452 611 L N -0.565 120.776 121.223 0.197 0.000 2.005 611 L HA -0.103 4.239 4.340 0.002 0.000 0.207 611 L C 2.250 179.236 176.870 0.194 0.000 1.072 611 L CA 1.789 56.783 54.840 0.257 0.000 0.744 611 L CB -0.872 41.364 42.059 0.296 0.000 0.895 611 L HN 0.214 nan 8.230 nan 0.000 0.433 612 L N -1.466 119.852 121.223 0.159 0.000 2.189 612 L HA -0.282 4.059 4.340 0.002 0.000 0.214 612 L C 2.523 179.465 176.870 0.120 0.000 1.097 612 L CA 1.329 56.242 54.840 0.122 0.000 0.764 612 L CB -0.647 41.475 42.059 0.106 0.000 0.900 612 L HN 0.432 nan 8.230 nan 0.000 0.436 613 H N -0.835 118.274 119.070 0.065 0.000 2.355 613 H HA -0.080 4.477 4.556 0.002 0.000 0.303 613 H C 2.358 177.714 175.328 0.047 0.000 1.061 613 H CA 1.047 57.121 56.048 0.043 0.000 1.368 613 H CB 0.208 29.997 29.762 0.046 0.000 1.412 613 H HN 0.073 nan 8.280 nan 0.000 0.523 614 Q N 0.688 120.526 119.800 0.063 0.000 2.045 614 Q HA -0.242 4.099 4.340 0.002 0.000 0.206 614 Q C 2.332 178.311 176.000 -0.034 0.000 0.991 614 Q CA 2.149 58.029 55.803 0.128 0.000 0.851 614 Q CB -0.642 28.357 28.738 0.435 0.000 0.911 614 Q HN 0.847 nan 8.270 nan 0.000 0.418 615 Q N -0.706 119.078 119.800 -0.026 0.000 2.439 615 Q HA 0.001 4.342 4.340 0.002 0.000 0.211 615 Q C 1.469 177.386 176.000 -0.139 0.000 0.978 615 Q CA 1.244 56.991 55.803 -0.094 0.000 0.897 615 Q CB -0.085 28.680 28.738 0.046 0.000 0.956 615 Q HN 0.251 nan 8.270 nan 0.000 0.483 616 A N 0.432 123.134 122.820 -0.195 0.000 2.169 616 A HA 0.136 4.457 4.320 0.002 0.000 0.212 616 A C 1.762 179.150 177.584 -0.327 0.000 1.153 616 A CA 0.380 52.291 52.037 -0.211 0.000 0.756 616 A CB -0.027 18.860 19.000 -0.188 0.000 0.813 616 A HN 0.424 nan 8.150 nan 0.000 0.471 617 L N -2.963 117.952 121.223 -0.513 0.000 2.362 617 L HA 0.223 4.564 4.340 0.002 0.000 0.204 617 L C 0.875 177.210 176.870 -0.892 0.000 1.060 617 L CA 0.571 54.924 54.840 -0.812 0.000 0.827 617 L CB 0.064 41.357 42.059 -1.277 0.000 1.027 617 L HN 0.378 nan 8.230 nan 0.000 0.474 618 F N -0.221 119.619 119.950 -0.183 0.000 2.735 618 F HA 0.406 4.935 4.527 0.002 0.000 0.308 618 F C 1.241 176.753 175.800 -0.480 0.000 1.112 618 F CA -0.750 57.084 58.000 -0.276 0.000 1.235 618 F CB -0.386 38.485 39.000 -0.215 0.000 1.027 618 F HN -0.145 nan 8.300 nan 0.000 0.528 619 G N -0.040 108.593 108.800 -0.279 0.000 2.563 619 G HA2 0.171 4.132 3.960 0.002 0.000 0.283 619 G HA3 0.171 4.132 3.960 0.002 0.000 0.283 619 G C 0.823 175.674 174.900 -0.081 0.000 1.309 619 G CA -0.120 44.836 45.100 -0.241 0.000 1.022 619 G HN 0.133 nan 8.290 nan 0.000 0.501 620 E N -0.200 120.053 120.200 0.088 0.000 2.086 620 E HA -0.206 4.145 4.350 0.002 0.000 0.205 620 E C 1.226 177.815 176.600 -0.018 0.000 1.027 620 E CA 2.066 58.491 56.400 0.041 0.000 0.830 620 E CB -0.240 29.490 29.700 0.050 0.000 0.751 620 E HN 0.516 nan 8.360 nan 0.000 0.456 621 N N -0.189 118.495 118.700 -0.025 0.000 2.610 621 N HA 0.341 5.082 4.740 0.002 0.000 0.309 621 N C -0.664 174.805 175.510 -0.068 0.000 1.536 621 N CA 0.202 53.227 53.050 -0.042 0.000 0.954 621 N CB 1.431 39.899 38.487 -0.031 0.000 1.310 621 N HN 0.177 nan 8.380 nan 0.000 0.502 622 G N 0.096 108.837 108.800 -0.097 0.000 2.507 622 G HA2 0.095 4.057 3.960 0.002 0.000 0.271 622 G HA3 0.095 4.057 3.960 0.002 0.000 0.271 622 G C 0.843 175.655 174.900 -0.148 0.000 1.189 622 G CA -0.326 44.681 45.100 -0.155 0.000 0.859 622 G HN 0.051 nan 8.290 nan 0.000 0.542 623 K N 0.483 120.769 120.400 -0.190 0.000 2.020 623 K HA -0.108 4.214 4.320 0.002 0.000 0.212 623 K C 1.627 178.159 176.600 -0.115 0.000 1.050 623 K CA 1.869 58.067 56.287 -0.148 0.000 0.929 623 K CB 0.010 32.407 32.500 -0.171 0.000 0.714 623 K HN 0.526 nan 8.250 nan 0.000 0.443 624 N N -0.758 117.850 118.700 -0.153 0.000 2.273 624 N HA 0.033 4.774 4.740 0.002 0.000 0.231 624 N C 0.858 176.420 175.510 0.088 0.000 1.134 624 N CA -0.046 53.002 53.050 -0.003 0.000 0.856 624 N CB -0.510 38.036 38.487 0.098 0.000 1.068 624 N HN 0.086 nan 8.380 nan 0.000 0.510 625 c N 2.110 120.712 118.600 0.004 0.000 2.994 625 c HA -0.044 4.527 4.570 0.002 0.000 0.292 625 c C -0.249 173.835 174.090 -0.010 0.000 1.228 625 c CA 1.287 57.614 56.329 -0.003 0.000 1.790 625 c CB -0.960 41.505 42.510 -0.076 0.000 2.061 625 c HN 0.235 nan 8.230 nan 0.000 0.440 626 P HA -0.121 nan 4.420 nan 0.000 0.215 626 P C 0.932 178.236 177.300 0.006 0.000 1.163 626 P CA 2.148 65.236 63.100 -0.020 0.000 0.894 626 P CB -0.288 31.401 31.700 -0.018 0.000 0.791 627 D N -0.899 119.515 120.400 0.023 0.000 2.097 627 D HA -0.105 4.536 4.640 0.002 0.000 0.197 627 D C 1.864 178.209 176.300 0.076 0.000 0.984 627 D CA 1.331 55.355 54.000 0.041 0.000 0.826 627 D CB -0.279 40.541 40.800 0.034 0.000 0.973 627 D HN 0.263 nan 8.370 nan 0.000 0.460 628 K N -1.509 118.967 120.400 0.128 0.000 2.262 628 K HA 0.148 4.470 4.320 0.002 0.000 0.200 628 K C -0.049 176.714 176.600 0.273 0.000 1.058 628 K CA -0.001 56.398 56.287 0.188 0.000 0.974 628 K CB 1.245 33.886 32.500 0.235 0.000 0.910 628 K HN 0.023 nan 8.250 nan 0.000 0.484 629 F N -0.303 119.699 119.950 0.087 0.000 2.686 629 F HA 0.232 4.761 4.527 0.002 0.000 0.315 629 F C -2.092 173.702 175.800 -0.010 0.000 1.088 629 F CA -1.229 56.747 58.000 -0.039 0.000 1.034 629 F CB 0.791 39.644 39.000 -0.245 0.000 1.280 629 F HN -0.208 nan 8.300 nan 0.000 0.463 630 c N 6.970 124.968 118.600 -1.004 0.000 2.319 630 c HA 0.417 4.989 4.570 0.002 0.000 0.323 630 c C 1.550 174.846 174.090 -1.325 0.000 1.277 630 c CA -0.634 55.184 56.329 -0.851 0.000 1.517 630 c CB 0.762 43.011 42.510 -0.434 0.000 2.206 630 c HN 1.058 nan 8.230 nan 0.000 0.486 631 L N 1.619 122.137 121.223 -1.176 0.000 2.017 631 L HA -0.070 4.271 4.340 0.002 0.000 0.208 631 L C 1.080 177.436 176.870 -0.857 0.000 1.073 631 L CA 2.014 56.126 54.840 -1.214 0.000 0.745 631 L CB -0.111 41.042 42.059 -1.510 0.000 0.894 631 L HN 0.701 nan 8.230 nan 0.000 0.432 632 F N -0.175 119.554 119.950 -0.367 0.000 2.798 632 F HA 0.270 4.799 4.527 0.003 0.000 0.291 632 F C 0.102 175.817 175.800 -0.142 0.000 1.174 632 F CA -0.340 57.533 58.000 -0.210 0.000 1.392 632 F CB -0.336 38.532 39.000 -0.219 0.000 0.966 632 F HN -0.189 nan 8.300 nan 0.000 0.509 633 K N 0.141 120.487 120.400 -0.090 0.000 2.507 633 K HA 0.475 4.797 4.320 0.002 0.000 0.252 633 K C 0.229 176.793 176.600 -0.062 0.000 0.943 633 K CA -0.260 55.989 56.287 -0.064 0.000 0.808 633 K CB 1.564 33.993 32.500 -0.118 0.000 1.142 633 K HN -0.015 nan 8.250 nan 0.000 0.426 634 S N 2.531 118.240 115.700 0.015 0.000 2.977 634 S HA 0.036 4.508 4.470 0.002 0.000 0.250 634 S C -0.527 174.111 174.600 0.062 0.000 1.005 634 S CA -0.470 57.756 58.200 0.043 0.000 1.081 634 S CB -0.193 63.060 63.200 0.088 0.000 1.018 634 S HN 0.682 nan 8.310 nan 0.000 0.539 635 E N 1.198 121.423 120.200 0.042 0.000 2.230 635 E HA -0.332 4.020 4.350 0.002 0.000 0.206 635 E C 0.394 177.043 176.600 0.082 0.000 1.309 635 E CA 1.174 57.604 56.400 0.051 0.000 0.697 635 E CB -3.058 26.674 29.700 0.054 0.000 1.146 635 E HN 1.787 nan 8.360 nan 0.000 0.363 636 T N -2.377 112.225 114.554 0.081 0.000 6.500 636 T HA -0.339 4.012 4.350 0.002 0.000 0.302 636 T C 0.667 175.466 174.700 0.166 0.000 1.706 636 T CA 2.351 64.518 62.100 0.112 0.000 2.745 636 T CB -1.526 67.406 68.868 0.106 0.000 2.168 636 T HN 0.578 nan 8.240 nan 0.000 1.110 637 K N 1.081 121.574 120.400 0.156 0.000 2.367 637 K HA 0.354 4.675 4.320 0.002 0.000 0.194 637 K C 0.736 177.447 176.600 0.185 0.000 1.027 637 K CA 0.428 56.824 56.287 0.180 0.000 1.075 637 K CB -0.071 32.525 32.500 0.160 0.000 0.845 637 K HN 0.741 nan 8.250 nan 0.000 0.529 638 N N 1.257 120.060 118.700 0.172 0.000 2.705 638 N HA -0.191 4.551 4.740 0.002 0.000 0.255 638 N C -1.343 174.287 175.510 0.200 0.000 1.008 638 N CA 0.101 53.266 53.050 0.192 0.000 0.742 638 N CB -0.948 37.675 38.487 0.227 0.000 0.906 638 N HN 0.155 nan 8.380 nan 0.000 0.541 639 L N 0.790 122.117 121.223 0.174 0.000 2.290 639 L HA 0.327 4.668 4.340 0.002 0.000 0.284 639 L C 1.655 178.609 176.870 0.140 0.000 1.078 639 L CA -0.603 54.333 54.840 0.159 0.000 0.815 639 L CB 0.801 42.943 42.059 0.139 0.000 1.162 639 L HN 0.333 nan 8.230 nan 0.000 0.435 640 L N 1.233 122.510 121.223 0.091 0.000 3.417 640 L HA -0.339 4.003 4.340 0.002 0.000 0.368 640 L C -0.316 176.298 176.870 -0.426 0.000 0.810 640 L CA 1.580 56.356 54.840 -0.106 0.000 3.108 640 L CB -1.062 40.923 42.059 -0.124 0.000 0.687 640 L HN 0.471 nan 8.230 nan 0.000 0.756 641 F N -1.201 118.885 119.950 0.226 0.000 2.685 641 F HA 0.472 5.001 4.527 0.002 0.000 0.315 641 F C 0.447 176.353 175.800 0.177 0.000 1.126 641 F CA -0.979 57.162 58.000 0.236 0.000 0.950 641 F CB 0.583 39.754 39.000 0.284 0.000 1.360 641 F HN -0.193 nan 8.300 nan 0.000 0.469 642 N N 1.270 120.168 118.700 0.331 0.000 2.530 642 N HA 0.084 4.826 4.740 0.002 0.000 0.273 642 N C 0.315 175.898 175.510 0.122 0.000 1.173 642 N CA 0.049 53.193 53.050 0.156 0.000 0.967 642 N CB 0.835 39.322 38.487 -0.001 0.000 1.109 642 N HN 0.557 nan 8.380 nan 0.000 0.453 643 D N 0.299 120.749 120.400 0.083 0.000 2.224 643 D HA -0.128 4.513 4.640 0.002 0.000 0.205 643 D C 0.931 177.237 176.300 0.010 0.000 0.965 643 D CA 0.902 54.940 54.000 0.064 0.000 0.852 643 D CB -0.031 40.799 40.800 0.050 0.000 0.947 643 D HN 0.593 nan 8.370 nan 0.000 0.494 644 N N 0.569 119.244 118.700 -0.042 0.000 2.434 644 N HA -0.066 4.675 4.740 0.002 0.000 0.196 644 N C -0.181 175.262 175.510 -0.111 0.000 1.183 644 N CA 0.141 53.144 53.050 -0.079 0.000 0.849 644 N CB -0.386 38.032 38.487 -0.116 0.000 0.992 644 N HN -0.221 nan 8.380 nan 0.000 0.460 645 T N 0.450 114.924 114.554 -0.133 0.000 2.832 645 T HA 0.066 4.417 4.350 0.002 0.000 0.296 645 T C 0.762 175.268 174.700 -0.323 0.000 0.968 645 T CA -0.411 61.513 62.100 -0.294 0.000 1.107 645 T CB 1.875 70.448 68.868 -0.492 0.000 0.916 645 T HN 0.281 nan 8.240 nan 0.000 0.517 646 E N 0.869 120.890 120.200 -0.299 0.000 2.166 646 E HA 0.106 4.457 4.350 0.002 0.000 0.192 646 E C 0.699 177.172 176.600 -0.211 0.000 0.967 646 E CA 0.284 56.583 56.400 -0.169 0.000 0.840 646 E CB 0.393 30.030 29.700 -0.105 0.000 0.795 646 E HN 0.841 nan 8.360 nan 0.000 0.470 647 c N -2.031 116.322 118.600 -0.411 0.000 3.249 647 c HA 0.537 5.109 4.570 0.002 0.000 0.350 647 c C -1.674 172.197 174.090 -0.366 0.000 1.431 647 c CA -1.307 54.828 56.329 -0.322 0.000 1.209 647 c CB 0.102 42.570 42.510 -0.070 0.000 1.546 647 c HN 0.095 nan 8.230 nan 0.000 0.450 648 L N 2.328 123.453 121.223 -0.164 0.000 2.276 648 L HA 0.702 5.044 4.340 0.002 0.000 0.286 648 L C 0.724 177.597 176.870 0.004 0.000 1.024 648 L CA -0.082 54.718 54.840 -0.067 0.000 0.826 648 L CB 1.266 43.342 42.059 0.029 0.000 1.211 648 L HN 1.024 nan 8.230 nan 0.000 0.422 649 A N 3.365 126.193 122.820 0.013 0.000 2.293 649 A HA 0.568 4.889 4.320 0.002 0.000 0.302 649 A C -0.175 177.441 177.584 0.052 0.000 1.119 649 A CA -0.608 51.446 52.037 0.029 0.000 0.823 649 A CB 0.626 19.641 19.000 0.024 0.000 1.097 649 A HN 0.617 nan 8.150 nan 0.000 0.491 650 K N 0.659 121.086 120.400 0.046 0.000 2.401 650 K HA 0.266 4.587 4.320 0.002 0.000 0.278 650 K C 0.292 176.928 176.600 0.060 0.000 1.018 650 K CA 0.288 56.605 56.287 0.051 0.000 0.981 650 K CB 0.365 32.889 32.500 0.041 0.000 0.933 650 K HN 0.571 nan 8.250 nan 0.000 0.477 651 L N 2.560 123.822 121.223 0.064 0.000 2.645 651 L HA 0.129 4.471 4.340 0.002 0.000 0.235 651 L C 0.579 177.499 176.870 0.083 0.000 1.150 651 L CA 0.103 54.996 54.840 0.089 0.000 0.911 651 L CB -0.600 41.500 42.059 0.069 0.000 1.077 651 L HN 0.968 nan 8.230 nan 0.000 0.438 652 G N 0.562 109.397 108.800 0.059 0.000 2.331 652 G HA2 0.048 4.010 3.960 0.002 0.000 0.254 652 G HA3 0.048 4.010 3.960 0.002 0.000 0.254 652 G C 0.617 175.546 174.900 0.050 0.000 0.879 652 G CA 0.197 45.326 45.100 0.048 0.000 1.287 652 G HN 0.800 nan 8.290 nan 0.000 0.383 653 G N 1.063 109.889 108.800 0.043 0.000 2.475 653 G HA2 0.049 4.011 3.960 0.002 0.000 0.223 653 G HA3 0.049 4.011 3.960 0.002 0.000 0.223 653 G C -0.031 174.897 174.900 0.045 0.000 1.201 653 G CA 0.309 45.434 45.100 0.041 0.000 0.962 653 G HN 1.484 nan 8.290 nan 0.000 0.586 654 R N 1.268 121.795 120.500 0.046 0.000 2.638 654 R HA 0.365 4.706 4.340 0.002 0.000 0.261 654 R C -2.430 173.902 176.300 0.054 0.000 1.515 654 R CA -0.923 55.205 56.100 0.047 0.000 1.623 654 R CB 1.372 31.696 30.300 0.040 0.000 1.347 654 R HN 0.555 nan 8.270 nan 0.000 0.705 655 P HA -0.006 nan 4.420 nan 0.000 0.267 655 P C -0.111 177.242 177.300 0.089 0.000 1.200 655 P CA 0.184 63.338 63.100 0.090 0.000 0.772 655 P CB 0.729 32.520 31.700 0.151 0.000 0.855 656 T N 0.771 115.366 114.554 0.068 0.000 2.788 656 T HA 0.082 4.433 4.350 0.002 0.000 0.280 656 T C 1.293 176.062 174.700 0.115 0.000 0.984 656 T CA -0.172 61.966 62.100 0.063 0.000 0.972 656 T CB 0.022 68.871 68.868 -0.032 0.000 1.039 656 T HN 0.514 nan 8.240 nan 0.000 0.530 657 Y N -0.283 120.074 120.300 0.095 0.000 2.224 657 Y HA -0.038 4.513 4.550 0.002 0.000 0.289 657 Y C 2.191 178.202 175.900 0.185 0.000 1.146 657 Y CA 1.381 59.570 58.100 0.148 0.000 1.182 657 Y CB -0.627 37.888 38.460 0.091 0.000 0.983 657 Y HN 0.699 nan 8.280 nan 0.000 0.524 658 E N 0.351 120.160 120.200 -0.651 0.000 2.077 658 E HA -0.207 4.145 4.350 0.002 0.000 0.193 658 E C 2.095 178.632 176.600 -0.104 0.000 0.989 658 E CA 1.319 57.455 56.400 -0.440 0.000 0.800 658 E CB -0.070 29.294 29.700 -0.559 0.000 0.746 658 E HN 0.672 nan 8.360 nan 0.000 0.452 659 E N -0.521 119.649 120.200 -0.051 0.000 2.072 659 E HA -0.204 4.148 4.350 0.002 0.000 0.191 659 E C 1.749 178.402 176.600 0.090 0.000 0.985 659 E CA 0.926 57.340 56.400 0.023 0.000 0.801 659 E CB -0.091 29.633 29.700 0.040 0.000 0.750 659 E HN 0.261 nan 8.360 nan 0.000 0.452 660 Y N 0.776 121.103 120.300 0.044 0.000 2.163 660 Y HA -0.161 4.391 4.550 0.002 0.000 0.288 660 Y C 1.755 177.722 175.900 0.112 0.000 1.136 660 Y CA 1.490 59.641 58.100 0.086 0.000 1.147 660 Y CB -0.159 38.373 38.460 0.122 0.000 0.987 660 Y HN 0.000 nan 8.280 nan 0.000 0.509 661 L N -0.320 120.957 121.223 0.090 0.000 2.093 661 L HA 0.072 4.413 4.340 0.002 0.000 0.208 661 L C 1.064 177.962 176.870 0.046 0.000 1.085 661 L CA 0.875 55.769 54.840 0.091 0.000 0.755 661 L CB -1.096 41.127 42.059 0.274 0.000 0.904 661 L HN 0.484 nan 8.230 nan 0.000 0.435 662 G N -1.155 107.660 108.800 0.026 0.000 2.784 662 G HA2 -0.185 3.777 3.960 0.002 0.000 0.686 662 G HA3 -0.185 3.777 3.960 0.002 0.000 0.686 662 G C 0.382 175.303 174.900 0.036 0.000 1.156 662 G CA -0.300 44.807 45.100 0.011 0.000 0.757 662 G HN 0.041 nan 8.290 nan 0.000 0.642 663 T N 0.702 115.264 114.554 0.012 0.000 2.684 663 T HA -0.104 4.247 4.350 0.002 0.000 0.267 663 T C 1.923 176.639 174.700 0.027 0.000 1.036 663 T CA 1.888 63.994 62.100 0.011 0.000 1.148 663 T CB -0.194 68.674 68.868 0.001 0.000 0.863 663 T HN 0.638 nan 8.240 nan 0.000 0.436 664 E N 0.291 120.510 120.200 0.032 0.000 2.048 664 E HA -0.197 4.154 4.350 0.002 0.000 0.202 664 E C 2.020 178.676 176.600 0.094 0.000 1.021 664 E CA 1.681 58.106 56.400 0.042 0.000 0.825 664 E CB -0.396 29.318 29.700 0.022 0.000 0.756 664 E HN 0.560 nan 8.360 nan 0.000 0.454 665 Y N 1.390 121.661 120.300 -0.049 0.000 2.200 665 Y HA -0.172 4.379 4.550 0.002 0.000 0.290 665 Y C 2.298 178.172 175.900 -0.043 0.000 1.137 665 Y CA 0.669 58.737 58.100 -0.054 0.000 1.163 665 Y CB -0.536 37.889 38.460 -0.058 0.000 0.988 665 Y HN -0.184 nan 8.280 nan 0.000 0.518 666 V N -0.126 119.755 119.914 -0.057 0.000 2.287 666 V HA -0.377 3.745 4.120 0.002 0.000 0.248 666 V C 2.271 178.296 176.094 -0.115 0.000 1.053 666 V CA 2.709 64.949 62.300 -0.100 0.000 1.027 666 V CB -1.382 30.471 31.823 0.050 0.000 0.646 666 V HN 0.510 nan 8.190 nan 0.000 0.447 667 T N 0.027 114.556 114.554 -0.043 0.000 2.867 667 T HA -0.061 4.290 4.350 0.002 0.000 0.268 667 T C 2.047 176.708 174.700 -0.066 0.000 1.057 667 T CA 1.219 63.301 62.100 -0.030 0.000 1.136 667 T CB -0.468 68.399 68.868 -0.001 0.000 0.874 667 T HN 0.539 nan 8.240 nan 0.000 0.466 668 A N 1.917 124.697 122.820 -0.067 0.000 1.865 668 A HA -0.049 4.272 4.320 0.002 0.000 0.217 668 A C 2.341 179.843 177.584 -0.136 0.000 1.191 668 A CA 1.443 53.448 52.037 -0.052 0.000 0.623 668 A CB -0.881 18.146 19.000 0.046 0.000 0.826 668 A HN 0.535 nan 8.150 nan 0.000 0.444 669 I N -0.366 120.017 120.570 -0.311 0.000 2.179 669 I HA -0.267 3.904 4.170 0.002 0.000 0.242 669 I C 3.025 178.932 176.117 -0.350 0.000 1.088 669 I CA 1.026 62.061 61.300 -0.442 0.000 1.357 669 I CB -0.639 36.821 38.000 -0.900 0.000 1.051 669 I HN 0.367 nan 8.210 nan 0.000 0.409 670 A N 1.179 123.807 122.820 -0.320 0.000 1.903 670 A HA -0.285 4.036 4.320 0.002 0.000 0.219 670 A C 2.140 179.711 177.584 -0.021 0.000 1.191 670 A CA 2.308 54.289 52.037 -0.093 0.000 0.638 670 A CB -0.909 18.102 19.000 0.018 0.000 0.823 670 A HN 0.474 nan 8.150 nan 0.000 0.451 671 N N -0.827 117.856 118.700 -0.029 0.000 2.309 671 N HA -0.092 4.649 4.740 0.002 0.000 0.182 671 N C 1.592 177.115 175.510 0.022 0.000 1.018 671 N CA 1.375 54.428 53.050 0.004 0.000 0.876 671 N CB -0.175 38.311 38.487 -0.001 0.000 0.972 671 N HN 0.443 nan 8.380 nan 0.000 0.434 672 L N 1.468 122.692 121.223 0.001 0.000 2.179 672 L HA 0.048 4.390 4.340 0.002 0.000 0.208 672 L C 1.829 178.763 176.870 0.107 0.000 1.096 672 L CA 1.394 56.265 54.840 0.051 0.000 0.779 672 L CB -0.149 41.899 42.059 -0.018 0.000 0.922 672 L HN -0.191 nan 8.230 nan 0.000 0.443 673 K N 0.613 121.045 120.400 0.054 0.000 2.365 673 K HA -0.134 4.187 4.320 0.002 0.000 0.199 673 K C 1.798 178.466 176.600 0.114 0.000 1.045 673 K CA 0.902 57.247 56.287 0.097 0.000 0.962 673 K CB -0.136 32.418 32.500 0.091 0.000 0.759 673 K HN 0.532 nan 8.250 nan 0.000 0.469 674 K N -0.266 120.191 120.400 0.094 0.000 2.515 674 K HA -0.050 4.272 4.320 0.002 0.000 0.196 674 K C 1.435 178.087 176.600 0.087 0.000 1.038 674 K CA 0.976 57.312 56.287 0.082 0.000 0.967 674 K CB -0.109 32.428 32.500 0.061 0.000 0.780 674 K HN -0.056 nan 8.250 nan 0.000 0.483 675 c N 0.841 119.519 118.600 0.129 0.000 2.590 675 c HA 0.173 4.745 4.570 0.002 0.000 0.272 675 c C 0.774 174.948 174.090 0.141 0.000 1.338 675 c CA 0.053 56.457 56.329 0.124 0.000 1.746 675 c CB -0.285 42.339 42.510 0.190 0.000 2.020 675 c HN 0.607 nan 8.230 nan 0.000 0.531 676 S N -0.253 115.554 115.700 0.178 0.000 2.549 676 S HA 0.574 5.045 4.470 0.002 0.000 0.280 676 S C -0.667 174.003 174.600 0.115 0.000 1.109 676 S CA -0.303 57.992 58.200 0.159 0.000 0.905 676 S CB 1.383 64.723 63.200 0.234 0.000 1.081 676 S HN 0.388 nan 8.310 nan 0.000 0.477 677 T N -0.933 113.673 114.554 0.086 0.000 2.767 677 T HA 0.625 4.977 4.350 0.002 0.000 0.284 677 T C -0.145 174.587 174.700 0.052 0.000 0.973 677 T CA -0.526 61.613 62.100 0.065 0.000 0.996 677 T CB 1.092 69.988 68.868 0.047 0.000 0.927 677 T HN 0.808 nan 8.240 nan 0.000 0.456 678 S N 4.335 120.065 115.700 0.051 0.000 2.422 678 S HA 0.436 4.908 4.470 0.002 0.000 0.308 678 S C -1.529 173.082 174.600 0.018 0.000 1.097 678 S CA -1.679 56.542 58.200 0.034 0.000 1.099 678 S CB 0.869 64.097 63.200 0.046 0.000 0.976 678 S HN 0.514 nan 8.310 nan 0.000 0.471 679 P HA -0.185 nan 4.420 nan 0.000 0.219 679 P C 1.490 178.783 177.300 -0.012 0.000 1.158 679 P CA 0.901 63.994 63.100 -0.011 0.000 0.895 679 P CB 0.065 31.753 31.700 -0.019 0.000 0.792 680 L N -1.893 119.324 121.223 -0.010 0.000 2.093 680 L HA -0.125 4.216 4.340 0.002 0.000 0.208 680 L C 2.145 179.009 176.870 -0.011 0.000 1.085 680 L CA 1.650 56.481 54.840 -0.015 0.000 0.755 680 L CB -1.207 40.840 42.059 -0.020 0.000 0.904 680 L HN -0.138 nan 8.230 nan 0.000 0.435 681 L N -0.466 120.756 121.223 -0.000 0.000 2.056 681 L HA -0.167 4.174 4.340 0.002 0.000 0.207 681 L C 2.464 179.341 176.870 0.012 0.000 1.078 681 L CA 1.595 56.435 54.840 -0.001 0.000 0.749 681 L CB -0.819 41.257 42.059 0.028 0.000 0.901 681 L HN 0.366 nan 8.230 nan 0.000 0.433 682 E N -0.958 119.253 120.200 0.018 0.000 2.017 682 E HA -0.225 4.126 4.350 0.002 0.000 0.193 682 E C 2.204 178.830 176.600 0.044 0.000 0.997 682 E CA 1.150 57.566 56.400 0.027 0.000 0.804 682 E CB -0.217 29.485 29.700 0.003 0.000 0.757 682 E HN 0.488 nan 8.360 nan 0.000 0.448 683 A N 0.630 123.459 122.820 0.015 0.000 1.958 683 A HA -0.265 4.057 4.320 0.002 0.000 0.221 683 A C 2.392 180.031 177.584 0.091 0.000 1.178 683 A CA 1.607 53.661 52.037 0.029 0.000 0.642 683 A CB -0.973 18.025 19.000 -0.002 0.000 0.816 683 A HN 0.413 nan 8.150 nan 0.000 0.453 684 c N -1.577 117.052 118.600 0.049 0.000 2.450 684 c HA 0.212 4.784 4.570 0.002 0.000 0.279 684 c C 3.284 177.402 174.090 0.047 0.000 1.335 684 c CA 0.418 56.767 56.329 0.033 0.000 1.749 684 c CB -1.212 41.283 42.510 -0.025 0.000 1.963 684 c HN 0.724 nan 8.230 nan 0.000 0.501 685 A N -0.384 122.473 122.820 0.062 0.000 1.902 685 A HA -0.193 4.129 4.320 0.002 0.000 0.217 685 A C 1.898 179.529 177.584 0.079 0.000 1.181 685 A CA 1.440 53.510 52.037 0.055 0.000 0.623 685 A CB -0.847 18.191 19.000 0.063 0.000 0.818 685 A HN 0.552 nan 8.150 nan 0.000 0.443 686 F N 0.409 120.351 119.950 -0.014 0.000 2.293 686 F HA -0.051 4.477 4.527 0.002 0.000 0.300 686 F C 1.815 177.605 175.800 -0.017 0.000 1.086 686 F CA 0.969 58.965 58.000 -0.007 0.000 1.375 686 F CB 0.004 39.008 39.000 0.008 0.000 1.045 686 F HN 0.100 nan 8.300 nan 0.000 0.516 687 L N -0.240 121.061 121.223 0.129 0.000 2.265 687 L HA -0.158 4.184 4.340 0.002 0.000 0.215 687 L C 2.192 179.025 176.870 -0.062 0.000 1.117 687 L CA 1.891 56.756 54.840 0.042 0.000 0.782 687 L CB -1.207 40.877 42.059 0.042 0.000 0.914 687 L HN 0.340 nan 8.230 nan 0.000 0.441 688 T N -4.206 110.297 114.554 -0.084 0.000 3.054 688 T HA 0.165 4.516 4.350 0.002 0.000 0.255 688 T C 0.880 175.478 174.700 -0.170 0.000 1.035 688 T CA -0.473 61.565 62.100 -0.104 0.000 0.941 688 T CB 0.547 69.376 68.868 -0.064 0.000 1.026 688 T HN 0.099 nan 8.240 nan 0.000 0.533 689 R N 0.000 120.335 120.500 -0.275 0.000 2.786 689 R HA 0.000 4.341 4.340 0.002 0.000 0.208 689 R CA 0.000 55.837 56.100 -0.438 0.000 0.921 689 R CB 0.000 30.040 30.300 -0.434 0.000 0.687 689 R HN 0.000 nan 8.270 nan 0.000 0.535