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 1fck_1_A DATA FIRST_RESID 1 DATA SEQUENCE RRRRSVQWcA VSNPEATKcF QWQRNMRKVR GPPVScIKRD SPIQcIQAIA DATA SEQUENCE ENRADAVTLD GGFIYEAGLA PYKLRPVAAE VYGTERQPRT HYYAVAVVKK DATA SEQUENCE GGSFQLNELQ GLKScHTGLR RTAGWNVPIG TLRPFLNWTG PPEPIEAAVA DATA SEQUENCE RFFSAScVPG ADKGQFPNLc RLcAGTGENK cAFSSQEPYF SYSGAFKcLR DATA SEQUENCE DGAGDVAFIR ESTVFEDLSD EAERDEYELL cPDNTRKPVD KFKDcHLARV DATA SEQUENCE PSHAVVARSV NGKEDAIWNL LRQAQEKFGK DKSPKFQLFG SPSGQKDLLF DATA SEQUENCE KDSAIGFSRV PPRIDSGLYL GSGYFTAIQN LRKSEEEVAA RRARVVWcAV DATA SEQUENCE GEQELRKcNQ WSGLSEGSVT cSSASTTEDc IALVLKGEAD AMSLDGGYVY DATA SEQUENCE TAGKcGLVPV LAENYKSQQS SDPDPNcVDR PVEGYLAVAV VRRSDTSLTW DATA SEQUENCE NSVKGKKScH TAVDRTAGWN IPMGLLFNQT GScKFDEYFS QScAPGSDPR DATA SEQUENCE SNLcALcIGD EQGENKcVPN SNERYYGYTG AFRcLAENAG DVAFVKDVTV DATA SEQUENCE LQNTDGNNNE AWAKDLKLAD FALLcLDGKR KPVTEARScH LAMAPNHAVV DATA SEQUENCE SRMDKVERLK QVLLHQQAKF GRNGSDcPDK FcLFQSETKN LLFNDNTEcL DATA SEQUENCE ARLHGKTTYE KYLGPQYVAG ITNLKKcSTS PLLEAcEFLR K 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.299 176.300 -0.002 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 1 R CB 0.000 nan 30.300 nan 0.000 0.687 2 R N 0.056 120.556 120.500 -0.000 0.000 2.168 2 R HA -0.184 4.167 4.340 0.017 0.000 0.242 2 R C 1.334 177.633 176.300 -0.000 0.000 1.123 2 R CA 2.143 58.243 56.100 0.000 0.000 0.928 2 R CB -0.307 29.994 30.300 0.002 0.000 0.873 2 R HN 0.408 nan 8.270 nan 0.000 0.434 3 R N 1.809 122.309 120.500 0.000 0.000 2.449 3 R HA -0.015 4.336 4.340 0.017 0.000 0.296 3 R C 0.827 177.124 176.300 -0.006 0.000 1.047 3 R CA 0.540 56.639 56.100 -0.001 0.000 1.018 3 R CB 0.439 30.740 30.300 0.002 0.000 0.962 3 R HN 0.154 nan 8.270 nan 0.000 0.428 4 R N 1.971 122.467 120.500 -0.007 0.000 2.140 4 R HA 0.101 4.451 4.340 0.017 0.000 0.213 4 R C -0.634 175.655 176.300 -0.018 0.000 1.059 4 R CA 1.028 57.122 56.100 -0.011 0.000 1.000 4 R CB 0.231 30.527 30.300 -0.008 0.000 0.910 4 R HN 0.919 nan 8.270 nan 0.000 0.455 5 S N -2.729 112.961 115.700 -0.018 0.000 2.716 5 S HA 0.039 4.520 4.470 0.017 0.000 0.277 5 S C -1.070 173.521 174.600 -0.015 0.000 0.874 5 S CA -0.942 57.240 58.200 -0.030 0.000 1.049 5 S CB 0.281 63.451 63.200 -0.050 0.000 1.319 5 S HN -0.123 nan 8.310 nan 0.000 0.457 6 V N 2.048 121.953 119.914 -0.014 0.000 2.498 6 V HA 0.367 4.497 4.120 0.017 0.000 0.279 6 V C 0.333 176.453 176.094 0.043 0.000 1.048 6 V CA -0.133 62.186 62.300 0.032 0.000 0.967 6 V CB 1.215 33.095 31.823 0.095 0.000 0.988 6 V HN 0.783 nan 8.190 nan 0.000 0.473 7 Q N 4.633 124.454 119.800 0.037 0.000 2.406 7 Q HA 0.175 4.525 4.340 0.017 0.000 0.242 7 Q C -0.679 175.356 176.000 0.058 0.000 1.036 7 Q CA -0.088 55.737 55.803 0.035 0.000 0.904 7 Q CB 1.067 29.804 28.738 -0.002 0.000 1.244 7 Q HN 0.727 nan 8.270 nan 0.000 0.478 8 W N 3.030 124.294 121.300 -0.060 0.000 2.376 8 W HA 0.284 4.953 4.660 0.016 0.000 0.322 8 W C -0.651 175.840 176.519 -0.046 0.000 1.160 8 W CA -0.921 56.412 57.345 -0.019 0.000 1.218 8 W CB 1.496 30.981 29.460 0.042 0.000 1.205 8 W HN 0.513 nan 8.180 nan 0.000 0.559 9 c N 5.954 124.483 118.600 -0.119 0.000 2.255 9 c HA 0.744 5.324 4.570 0.017 0.000 0.326 9 c C 0.412 174.541 174.090 0.065 0.000 1.258 9 c CA -0.281 56.021 56.329 -0.046 0.000 1.676 9 c CB -0.872 41.555 42.510 -0.139 0.000 2.314 9 c HN 0.608 nan 8.230 nan 0.000 0.509 10 A N 4.027 126.887 122.820 0.066 0.000 2.282 10 A HA 0.638 4.968 4.320 0.017 0.000 0.319 10 A C 0.689 178.283 177.584 0.016 0.000 1.121 10 A CA 0.045 52.118 52.037 0.061 0.000 0.836 10 A CB 0.842 19.849 19.000 0.012 0.000 1.146 10 A HN 1.671 nan 8.150 nan 0.000 0.494 11 V N -1.382 118.542 119.914 0.017 0.000 3.477 11 V HA 0.420 4.550 4.120 0.017 0.000 0.297 11 V C 0.329 176.421 176.094 -0.002 0.000 1.433 11 V CA 0.757 63.058 62.300 0.002 0.000 1.052 11 V CB -1.248 30.580 31.823 0.007 0.000 0.895 11 V HN 1.297 nan 8.190 nan 0.000 0.438 12 S N -1.274 114.429 115.700 0.005 0.000 2.596 12 S HA 0.389 4.870 4.470 0.017 0.000 0.270 12 S C 0.315 174.923 174.600 0.014 0.000 1.155 12 S CA -0.091 58.109 58.200 0.001 0.000 0.827 12 S CB 1.563 64.762 63.200 -0.001 0.000 1.130 12 S HN 0.044 nan 8.310 nan 0.000 0.467 13 N N 1.456 120.168 118.700 0.020 0.000 2.171 13 N HA 0.039 4.790 4.740 0.017 0.000 0.184 13 N C -0.833 174.706 175.510 0.047 0.000 1.021 13 N CA 1.453 54.528 53.050 0.041 0.000 0.854 13 N CB -1.031 37.482 38.487 0.043 0.000 0.994 13 N HN 0.598 nan 8.380 nan 0.000 0.426 14 P HA -0.095 nan 4.420 nan 0.000 0.220 14 P C 0.965 178.292 177.300 0.045 0.000 1.148 14 P CA 1.181 64.309 63.100 0.045 0.000 0.803 14 P CB 0.035 31.758 31.700 0.039 0.000 0.782 15 E N 0.019 120.239 120.200 0.033 0.000 2.072 15 E HA -0.058 4.302 4.350 0.017 0.000 0.190 15 E C 2.239 178.836 176.600 -0.005 0.000 0.982 15 E CA 0.974 57.389 56.400 0.025 0.000 0.803 15 E CB -0.380 29.336 29.700 0.026 0.000 0.755 15 E HN 0.156 nan 8.360 nan 0.000 0.453 16 A N 0.863 123.668 122.820 -0.026 0.000 1.933 16 A HA -0.167 4.164 4.320 0.017 0.000 0.218 16 A C 2.348 179.887 177.584 -0.075 0.000 1.175 16 A CA 1.805 53.759 52.037 -0.138 0.000 0.628 16 A CB -0.762 18.200 19.000 -0.064 0.000 0.814 16 A HN 0.159 nan 8.150 nan 0.000 0.444 17 T N -0.568 114.037 114.554 0.084 0.000 2.777 17 T HA -0.120 4.240 4.350 0.017 0.000 0.266 17 T C 1.988 176.750 174.700 0.104 0.000 1.040 17 T CA 1.615 63.811 62.100 0.159 0.000 1.141 17 T CB -0.147 68.791 68.868 0.116 0.000 0.868 17 T HN 0.612 nan 8.240 nan 0.000 0.444 18 K N 0.206 120.648 120.400 0.070 0.000 2.211 18 K HA -0.073 4.257 4.320 0.017 0.000 0.203 18 K C 2.605 179.233 176.600 0.048 0.000 1.050 18 K CA 0.921 57.266 56.287 0.096 0.000 0.945 18 K CB -0.426 32.149 32.500 0.124 0.000 0.732 18 K HN 0.358 nan 8.250 nan 0.000 0.451 19 c N 0.496 119.092 118.600 -0.007 0.000 2.462 19 c HA -0.058 4.522 4.570 0.017 0.000 0.278 19 c C 2.335 176.379 174.090 -0.078 0.000 1.253 19 c CA 0.424 56.740 56.329 -0.021 0.000 1.713 19 c CB -1.219 41.181 42.510 -0.184 0.000 2.049 19 c HN 0.541 nan 8.230 nan 0.000 0.477 20 F N 1.923 121.860 119.950 -0.022 0.000 2.120 20 F HA -0.167 4.370 4.527 0.018 0.000 0.300 20 F C 2.645 178.355 175.800 -0.150 0.000 1.095 20 F CA 2.079 60.034 58.000 -0.076 0.000 1.249 20 F CB -1.029 37.940 39.000 -0.051 0.000 0.995 20 F HN 0.513 nan 8.300 nan 0.000 0.480 21 Q N -1.285 118.507 119.800 -0.013 0.000 2.472 21 Q HA -0.188 4.162 4.340 0.017 0.000 0.208 21 Q C 1.904 177.551 176.000 -0.588 0.000 0.958 21 Q CA 0.969 56.641 55.803 -0.218 0.000 0.932 21 Q CB -0.831 27.804 28.738 -0.170 0.000 1.007 21 Q HN 0.559 nan 8.270 nan 0.000 0.508 22 W N 1.884 122.678 121.300 -0.843 0.000 2.539 22 W HA 0.059 4.730 4.660 0.017 0.000 0.281 22 W C 2.041 178.245 176.519 -0.525 0.000 1.220 22 W CA 1.199 57.879 57.345 -1.109 0.000 1.332 22 W CB -0.198 28.861 29.460 -0.668 0.000 1.095 22 W HN 0.284 nan 8.180 nan 0.000 0.571 23 Q N 1.078 120.701 119.800 -0.294 0.000 2.084 23 Q HA -0.245 4.105 4.340 0.017 0.000 0.202 23 Q C 2.359 178.246 176.000 -0.188 0.000 0.978 23 Q CA 2.865 58.493 55.803 -0.292 0.000 0.844 23 Q CB -0.363 28.302 28.738 -0.122 0.000 0.898 23 Q HN 0.455 nan 8.270 nan 0.000 0.426 24 R N -0.614 119.798 120.500 -0.147 0.000 2.090 24 R HA -0.014 4.336 4.340 0.017 0.000 0.228 24 R C 1.544 177.785 176.300 -0.098 0.000 1.110 24 R CA 1.544 57.583 56.100 -0.102 0.000 0.973 24 R CB -0.562 29.688 30.300 -0.082 0.000 0.869 24 R HN 0.206 nan 8.270 nan 0.000 0.440 25 N N 0.061 118.645 118.700 -0.193 0.000 2.364 25 N HA -0.060 4.690 4.740 0.017 0.000 0.183 25 N C 1.485 177.049 175.510 0.091 0.000 1.022 25 N CA 1.225 54.176 53.050 -0.165 0.000 0.883 25 N CB 0.027 38.155 38.487 -0.597 0.000 0.965 25 N HN 0.165 nan 8.380 nan 0.000 0.438 26 M N 0.452 120.070 119.600 0.030 0.000 2.073 26 M HA -0.036 4.455 4.480 0.017 0.000 0.259 26 M C 2.007 178.363 176.300 0.094 0.000 1.079 26 M CA 1.430 56.817 55.300 0.144 0.000 1.131 26 M CB -1.064 31.495 32.600 -0.069 0.000 1.316 26 M HN 0.194 nan 8.290 nan 0.000 0.415 27 R N 0.489 120.995 120.500 0.010 0.000 2.193 27 R HA -0.147 4.204 4.340 0.017 0.000 0.229 27 R C 1.989 178.309 176.300 0.034 0.000 1.110 27 R CA 1.641 57.747 56.100 0.009 0.000 0.988 27 R CB -0.737 29.552 30.300 -0.017 0.000 0.871 27 R HN 0.363 nan 8.270 nan 0.000 0.458 28 K N 1.280 121.713 120.400 0.055 0.000 2.209 28 K HA -0.063 4.267 4.320 0.017 0.000 0.204 28 K C 1.063 177.716 176.600 0.088 0.000 1.048 28 K CA 1.356 57.683 56.287 0.067 0.000 0.940 28 K CB 0.261 32.809 32.500 0.079 0.000 0.729 28 K HN 0.178 nan 8.250 nan 0.000 0.451 29 V N 1.530 121.520 119.914 0.126 0.000 3.542 29 V HA 0.122 4.253 4.120 0.017 0.000 0.296 29 V C 0.136 176.259 176.094 0.048 0.000 1.364 29 V CA -0.044 62.312 62.300 0.093 0.000 1.118 29 V CB -0.463 31.428 31.823 0.113 0.000 0.972 29 V HN 0.386 nan 8.190 nan 0.000 0.430 30 R N -0.454 120.073 120.500 0.044 0.000 3.875 30 R HA -0.153 4.198 4.340 0.017 0.000 0.321 30 R C 0.783 177.091 176.300 0.013 0.000 1.196 30 R CA 0.727 56.839 56.100 0.020 0.000 0.868 30 R CB -2.164 28.142 30.300 0.011 0.000 1.333 30 R HN 0.596 nan 8.270 nan 0.000 0.522 31 G N 1.516 110.332 108.800 0.026 0.000 2.557 31 G HA2 0.506 4.476 3.960 0.017 0.000 0.292 31 G HA3 0.506 4.476 3.960 0.017 0.000 0.292 31 G C -2.071 172.827 174.900 -0.003 0.000 1.237 31 G CA -0.916 44.192 45.100 0.014 0.000 0.978 31 G HN -0.043 nan 8.290 nan 0.000 0.498 32 P HA 0.098 nan 4.420 nan 0.000 0.262 32 P C -2.431 174.824 177.300 -0.074 0.000 1.182 32 P CA -0.532 62.547 63.100 -0.035 0.000 0.761 32 P CB 0.428 32.110 31.700 -0.030 0.000 0.795 33 P HA 0.091 nan 4.420 nan 0.000 0.272 33 P C -0.704 176.489 177.300 -0.177 0.000 1.223 33 P CA -0.019 63.011 63.100 -0.117 0.000 0.784 33 P CB 1.061 32.718 31.700 -0.072 0.000 0.923 34 V N 1.625 121.384 119.914 -0.260 0.000 2.655 34 V HA 0.393 4.523 4.120 0.017 0.000 0.301 34 V C -0.201 175.755 176.094 -0.231 0.000 1.082 34 V CA -0.313 61.792 62.300 -0.325 0.000 0.899 34 V CB 1.823 33.187 31.823 -0.764 0.000 1.014 34 V HN 0.854 nan 8.190 nan 0.000 0.429 35 S N 5.666 121.301 115.700 -0.107 0.000 2.719 35 S HA 0.778 5.259 4.470 0.017 0.000 0.285 35 S C -0.322 174.253 174.600 -0.042 0.000 1.137 35 S CA -0.632 57.547 58.200 -0.034 0.000 1.012 35 S CB 1.744 64.951 63.200 0.010 0.000 1.134 35 S HN 1.041 nan 8.310 nan 0.000 0.544 36 c N 0.923 119.499 118.600 -0.041 0.000 2.432 36 c HA 0.624 5.204 4.570 0.017 0.000 0.334 36 c C -0.614 173.422 174.090 -0.090 0.000 1.155 36 c CA -0.694 55.534 56.329 -0.167 0.000 1.335 36 c CB -0.311 41.783 42.510 -0.692 0.000 1.964 36 c HN 0.763 nan 8.230 nan 0.000 0.444 37 I N 3.388 123.938 120.570 -0.033 0.000 2.488 37 I HA 0.486 4.666 4.170 0.017 0.000 0.299 37 I C 0.208 176.312 176.117 -0.021 0.000 0.984 37 I CA 0.023 61.318 61.300 -0.008 0.000 1.250 37 I CB 0.785 38.780 38.000 -0.008 0.000 1.389 37 I HN 0.388 nan 8.210 nan 0.000 0.488 38 K N 5.900 126.302 120.400 0.003 0.000 2.244 38 K HA 0.614 4.944 4.320 0.017 0.000 0.260 38 K C -0.842 175.759 176.600 0.001 0.000 0.951 38 K CA -0.606 55.684 56.287 0.005 0.000 0.826 38 K CB 1.220 33.743 32.500 0.039 0.000 1.108 38 K HN 0.459 nan 8.250 nan 0.000 0.433 39 R N 1.716 122.212 120.500 -0.007 0.000 2.795 39 R HA 0.275 4.625 4.340 0.017 0.000 0.268 39 R C -0.084 176.207 176.300 -0.015 0.000 1.041 39 R CA -0.631 55.460 56.100 -0.014 0.000 0.927 39 R CB 0.689 30.971 30.300 -0.029 0.000 1.235 39 R HN 0.531 nan 8.270 nan 0.000 0.463 40 D N -0.122 120.266 120.400 -0.020 0.000 2.327 40 D HA 0.044 4.694 4.640 0.017 0.000 0.205 40 D C 0.427 176.713 176.300 -0.023 0.000 0.989 40 D CA 0.870 54.857 54.000 -0.021 0.000 0.873 40 D CB 0.574 41.362 40.800 -0.020 0.000 0.955 40 D HN 0.461 nan 8.370 nan 0.000 0.515 41 S N -1.444 114.236 115.700 -0.033 0.000 2.643 41 S HA 0.399 4.879 4.470 0.017 0.000 0.270 41 S C -2.555 171.999 174.600 -0.078 0.000 1.166 41 S CA -1.045 57.132 58.200 -0.039 0.000 0.815 41 S CB 2.203 65.370 63.200 -0.055 0.000 1.139 41 S HN -0.366 nan 8.310 nan 0.000 0.472 42 P HA 0.038 nan 4.420 nan 0.000 0.214 42 P C 1.424 178.644 177.300 -0.134 0.000 1.163 42 P CA 1.199 64.185 63.100 -0.189 0.000 0.883 42 P CB -0.128 31.275 31.700 -0.495 0.000 0.788 43 I N -1.119 119.392 120.570 -0.099 0.000 2.454 43 I HA -0.261 3.920 4.170 0.017 0.000 0.254 43 I C 2.470 178.492 176.117 -0.159 0.000 1.156 43 I CA 1.419 62.651 61.300 -0.112 0.000 1.433 43 I CB -0.584 37.389 38.000 -0.045 0.000 1.082 43 I HN 0.050 nan 8.210 nan 0.000 0.432 44 Q N -0.189 119.547 119.800 -0.108 0.000 2.083 44 Q HA -0.180 4.170 4.340 0.017 0.000 0.198 44 Q C 2.550 178.485 176.000 -0.108 0.000 0.969 44 Q CA 1.628 57.379 55.803 -0.088 0.000 0.838 44 Q CB -0.054 28.650 28.738 -0.057 0.000 0.900 44 Q HN 0.544 nan 8.270 nan 0.000 0.436 45 c N 0.064 118.596 118.600 -0.113 0.000 2.425 45 c HA -0.115 4.465 4.570 0.017 0.000 0.277 45 c C 2.443 176.436 174.090 -0.162 0.000 1.280 45 c CA 0.502 56.757 56.329 -0.123 0.000 1.744 45 c CB -0.764 41.675 42.510 -0.119 0.000 1.989 45 c HN 0.514 nan 8.230 nan 0.000 0.491 46 I N 0.243 120.687 120.570 -0.209 0.000 2.226 46 I HA -0.262 3.919 4.170 0.017 0.000 0.245 46 I C 2.645 178.545 176.117 -0.361 0.000 1.100 46 I CA 1.541 62.661 61.300 -0.300 0.000 1.374 46 I CB -0.540 37.212 38.000 -0.413 0.000 1.057 46 I HN 0.487 nan 8.210 nan 0.000 0.413 47 Q N 0.528 120.117 119.800 -0.350 0.000 2.046 47 Q HA -0.145 4.205 4.340 0.017 0.000 0.200 47 Q C 2.517 178.488 176.000 -0.048 0.000 0.975 47 Q CA 1.574 57.280 55.803 -0.161 0.000 0.836 47 Q CB -0.289 28.414 28.738 -0.059 0.000 0.896 47 Q HN 0.553 nan 8.270 nan 0.000 0.428 48 A N 1.114 123.890 122.820 -0.072 0.000 1.917 48 A HA -0.218 4.112 4.320 0.017 0.000 0.219 48 A C 2.036 179.590 177.584 -0.049 0.000 1.182 48 A CA 1.437 53.444 52.037 -0.049 0.000 0.633 48 A CB -0.734 18.229 19.000 -0.061 0.000 0.819 48 A HN 0.332 nan 8.150 nan 0.000 0.448 49 I N -0.565 119.959 120.570 -0.076 0.000 2.353 49 I HA -0.206 3.975 4.170 0.017 0.000 0.248 49 I C 2.857 178.958 176.117 -0.026 0.000 1.119 49 I CA 0.929 62.185 61.300 -0.072 0.000 1.417 49 I CB -0.307 37.626 38.000 -0.112 0.000 1.078 49 I HN 0.341 nan 8.210 nan 0.000 0.421 50 A N 0.987 123.815 122.820 0.012 0.000 2.067 50 A HA -0.163 4.168 4.320 0.017 0.000 0.219 50 A C 1.705 179.320 177.584 0.051 0.000 1.158 50 A CA 1.371 53.453 52.037 0.075 0.000 0.661 50 A CB -0.548 18.595 19.000 0.239 0.000 0.801 50 A HN 0.652 nan 8.150 nan 0.000 0.452 51 E N -0.968 119.253 120.200 0.034 0.000 2.585 51 E HA 0.173 4.533 4.350 0.017 0.000 0.206 51 E C -0.397 176.206 176.600 0.004 0.000 1.007 51 E CA -0.406 56.006 56.400 0.021 0.000 1.028 51 E CB -0.436 29.281 29.700 0.028 0.000 1.087 51 E HN 0.425 nan 8.360 nan 0.000 0.455 52 N N 1.536 120.233 118.700 -0.004 0.000 2.714 52 N HA -0.208 4.542 4.740 0.017 0.000 0.250 52 N C 0.227 175.728 175.510 -0.014 0.000 1.117 52 N CA 0.732 53.775 53.050 -0.012 0.000 0.719 52 N CB -0.665 37.818 38.487 -0.007 0.000 1.081 52 N HN 0.462 nan 8.380 nan 0.000 0.557 53 R N -0.245 120.245 120.500 -0.017 0.000 2.334 53 R HA 0.414 4.764 4.340 0.017 0.000 0.216 53 R C 0.641 176.925 176.300 -0.026 0.000 0.905 53 R CA 0.679 56.770 56.100 -0.016 0.000 1.064 53 R CB 0.786 31.079 30.300 -0.012 0.000 1.046 53 R HN 0.255 nan 8.270 nan 0.000 0.508 54 A N -0.087 122.708 122.820 -0.042 0.000 2.601 54 A HA 0.334 4.664 4.320 0.017 0.000 0.291 54 A C -1.048 176.484 177.584 -0.086 0.000 1.075 54 A CA -0.818 51.180 52.037 -0.065 0.000 0.671 54 A CB 1.250 20.195 19.000 -0.092 0.000 1.277 54 A HN -0.044 nan 8.150 nan 0.000 0.417 55 D N -0.437 119.892 120.400 -0.117 0.000 2.597 55 D HA 0.445 5.096 4.640 0.017 0.000 0.261 55 D C 0.690 176.850 176.300 -0.233 0.000 1.023 55 D CA 1.492 55.416 54.000 -0.127 0.000 0.927 55 D CB 0.930 41.689 40.800 -0.068 0.000 1.168 55 D HN 0.896 nan 8.370 nan 0.000 0.491 56 A N 0.332 122.887 122.820 -0.442 0.000 2.566 56 A HA 0.692 5.023 4.320 0.017 0.000 0.292 56 A C -1.468 175.456 177.584 -1.101 0.000 1.112 56 A CA -0.612 50.978 52.037 -0.745 0.000 0.707 56 A CB 2.497 20.916 19.000 -0.968 0.000 1.302 56 A HN -0.039 nan 8.150 nan 0.000 0.409 57 V N 0.126 119.542 119.914 -0.829 0.000 3.098 57 V HA 0.700 4.831 4.120 0.017 0.000 0.294 57 V C -0.617 175.374 176.094 -0.172 0.000 1.351 57 V CA 0.388 62.365 62.300 -0.537 0.000 0.999 57 V CB 2.320 33.971 31.823 -0.287 0.000 1.104 57 V HN 1.790 nan 8.190 nan 0.000 0.438 58 T N 6.116 120.713 114.554 0.071 0.000 2.794 58 T HA 0.808 5.168 4.350 0.017 0.000 0.280 58 T C -0.832 173.949 174.700 0.133 0.000 0.987 58 T CA -0.378 61.850 62.100 0.213 0.000 0.993 58 T CB 0.897 70.032 68.868 0.445 0.000 0.939 58 T HN 0.654 nan 8.240 nan 0.000 0.449 59 L N 2.708 124.010 121.223 0.132 0.000 2.333 59 L HA 0.571 4.921 4.340 0.017 0.000 0.263 59 L C -0.099 176.788 176.870 0.028 0.000 1.014 59 L CA -1.408 53.475 54.840 0.072 0.000 0.820 59 L CB 2.032 44.171 42.059 0.133 0.000 1.352 59 L HN 0.725 nan 8.230 nan 0.000 0.421 60 D N 0.245 120.598 120.400 -0.080 0.000 2.357 60 D HA 0.178 4.828 4.640 0.017 0.000 0.242 60 D C 1.280 177.793 176.300 0.354 0.000 1.153 60 D CA 0.455 54.410 54.000 -0.075 0.000 0.918 60 D CB 1.722 42.559 40.800 0.061 0.000 1.181 60 D HN 0.590 nan 8.370 nan 0.000 0.435 61 G N 1.490 110.604 108.800 0.524 0.000 2.505 61 G HA2 -0.275 3.696 3.960 0.017 0.000 0.220 61 G HA3 -0.275 3.696 3.960 0.017 0.000 0.220 61 G C 1.404 176.598 174.900 0.489 0.000 1.145 61 G CA 0.888 46.354 45.100 0.610 0.000 0.761 61 G HN 0.642 nan 8.290 nan 0.000 0.571 62 G N -0.038 109.030 108.800 0.447 0.000 2.432 62 G HA2 -0.102 3.869 3.960 0.017 0.000 0.219 62 G HA3 -0.102 3.869 3.960 0.017 0.000 0.219 62 G C 1.490 176.414 174.900 0.039 0.000 1.135 62 G CA 0.669 45.903 45.100 0.223 0.000 0.767 62 G HN 0.402 nan 8.290 nan 0.000 0.550 63 F N 0.067 120.140 119.950 0.205 0.000 2.664 63 F HA 0.361 4.898 4.527 0.017 0.000 0.296 63 F C 2.324 178.197 175.800 0.123 0.000 1.125 63 F CA -0.196 57.883 58.000 0.132 0.000 1.444 63 F CB 0.126 39.172 39.000 0.078 0.000 1.114 63 F HN 0.048 nan 8.300 nan 0.000 0.576 64 I N -1.099 119.650 120.570 0.299 0.000 2.315 64 I HA -0.316 3.865 4.170 0.017 0.000 0.248 64 I C 2.374 178.618 176.117 0.213 0.000 1.117 64 I CA 1.187 62.617 61.300 0.217 0.000 1.404 64 I CB -0.388 37.758 38.000 0.244 0.000 1.071 64 I HN 0.139 nan 8.210 nan 0.000 0.419 65 Y N 2.125 122.495 120.300 0.117 0.000 2.114 65 Y HA -0.265 4.295 4.550 0.017 0.000 0.284 65 Y C 2.532 178.475 175.900 0.071 0.000 1.143 65 Y CA 1.650 59.812 58.100 0.103 0.000 1.135 65 Y CB -0.255 38.218 38.460 0.021 0.000 0.980 65 Y HN 0.079 nan 8.280 nan 0.000 0.499 66 E N 0.554 120.721 120.200 -0.054 0.000 2.049 66 E HA -0.257 4.104 4.350 0.017 0.000 0.198 66 E C 2.425 179.002 176.600 -0.039 0.000 1.007 66 E CA 1.378 57.694 56.400 -0.140 0.000 0.809 66 E CB -0.938 28.708 29.700 -0.089 0.000 0.749 66 E HN 0.572 nan 8.360 nan 0.000 0.450 67 A N 0.846 123.682 122.820 0.026 0.000 2.076 67 A HA -0.110 4.220 4.320 0.017 0.000 0.220 67 A C 2.322 179.942 177.584 0.061 0.000 1.160 67 A CA 1.842 53.899 52.037 0.033 0.000 0.653 67 A CB -0.757 18.259 19.000 0.027 0.000 0.801 67 A HN 0.321 nan 8.150 nan 0.000 0.455 68 G N -1.176 107.630 108.800 0.011 0.000 2.880 68 G HA2 0.346 4.317 3.960 0.017 0.000 0.209 68 G HA3 0.346 4.317 3.960 0.017 0.000 0.209 68 G C 0.584 175.466 174.900 -0.030 0.000 1.157 68 G CA -0.248 44.852 45.100 -0.000 0.000 0.779 68 G HN 0.401 nan 8.290 nan 0.000 0.539 69 L N 0.719 121.899 121.223 -0.072 0.000 2.466 69 L HA 0.532 4.882 4.340 0.017 0.000 0.257 69 L C 1.061 177.881 176.870 -0.084 0.000 1.189 69 L CA -0.923 53.854 54.840 -0.105 0.000 0.813 69 L CB 0.827 42.781 42.059 -0.176 0.000 1.118 69 L HN 0.080 nan 8.230 nan 0.000 0.471 70 A N 2.308 125.049 122.820 -0.131 0.000 2.425 70 A HA 0.297 4.628 4.320 0.017 0.000 0.242 70 A C -1.447 175.902 177.584 -0.391 0.000 1.077 70 A CA -0.779 51.141 52.037 -0.196 0.000 0.781 70 A CB -0.235 18.679 19.000 -0.144 0.000 1.020 70 A HN 0.699 nan 8.150 nan 0.000 0.494 71 P HA 0.032 nan 4.420 nan 0.000 0.261 71 P C 0.271 177.383 177.300 -0.313 0.000 1.268 71 P CA 0.636 63.495 63.100 -0.402 0.000 0.833 71 P CB 0.077 31.553 31.700 -0.373 0.000 1.231 72 Y N 1.851 122.125 120.300 -0.043 0.000 2.109 72 Y HA -0.017 4.543 4.550 0.017 0.000 0.285 72 Y C 1.546 177.419 175.900 -0.045 0.000 1.131 72 Y CA 0.419 58.494 58.100 -0.043 0.000 1.121 72 Y CB -1.316 37.118 38.460 -0.042 0.000 0.987 72 Y HN -0.131 nan 8.280 nan 0.000 0.495 73 K N 0.341 120.800 120.400 0.098 0.000 3.077 73 K HA -0.207 4.123 4.320 0.017 0.000 0.264 73 K C -0.503 176.114 176.600 0.028 0.000 1.008 73 K CA 0.193 56.498 56.287 0.030 0.000 0.740 73 K CB -2.084 30.410 32.500 -0.010 0.000 1.273 73 K HN 0.315 nan 8.250 nan 0.000 0.477 74 L N 0.121 121.371 121.223 0.046 0.000 2.476 74 L HA 0.245 4.595 4.340 0.017 0.000 0.264 74 L C 0.925 177.784 176.870 -0.019 0.000 1.224 74 L CA -0.005 54.839 54.840 0.005 0.000 0.821 74 L CB 0.434 42.489 42.059 -0.008 0.000 1.101 74 L HN 0.208 nan 8.230 nan 0.000 0.488 75 R N 1.209 121.684 120.500 -0.042 0.000 2.686 75 R HA 0.433 4.783 4.340 0.017 0.000 0.286 75 R C -2.662 173.581 176.300 -0.095 0.000 0.969 75 R CA -1.853 54.208 56.100 -0.064 0.000 0.898 75 R CB 2.308 32.570 30.300 -0.062 0.000 1.183 75 R HN 0.212 nan 8.270 nan 0.000 0.456 76 P HA 0.010 nan 4.420 nan 0.000 0.282 76 P C 0.298 177.495 177.300 -0.171 0.000 1.274 76 P CA -0.203 62.749 63.100 -0.246 0.000 0.770 76 P CB 1.192 32.534 31.700 -0.597 0.000 0.867 77 V N 1.436 121.298 119.914 -0.086 0.000 3.379 77 V HA 0.628 4.759 4.120 0.017 0.000 0.249 77 V C 0.479 176.561 176.094 -0.020 0.000 1.184 77 V CA 0.576 62.839 62.300 -0.061 0.000 1.106 77 V CB -0.375 31.443 31.823 -0.008 0.000 0.826 77 V HN 0.424 nan 8.190 nan 0.000 0.465 78 A N 0.142 123.028 122.820 0.109 0.000 2.486 78 A HA 0.948 5.278 4.320 0.017 0.000 0.300 78 A C -0.422 177.383 177.584 0.368 0.000 1.048 78 A CA -0.049 52.149 52.037 0.267 0.000 0.696 78 A CB 1.625 20.898 19.000 0.456 0.000 1.278 78 A HN 1.299 nan 8.150 nan 0.000 0.405 79 A N 1.448 124.533 122.820 0.441 0.000 2.325 79 A HA 0.715 5.046 4.320 0.017 0.000 0.333 79 A C -0.124 177.673 177.584 0.355 0.000 1.155 79 A CA -0.539 51.772 52.037 0.457 0.000 0.814 79 A CB 0.510 19.852 19.000 0.570 0.000 1.206 79 A HN 0.814 nan 8.150 nan 0.000 0.482 80 E N 0.247 120.564 120.200 0.195 0.000 2.366 80 E HA 0.419 4.780 4.350 0.017 0.000 0.266 80 E C -0.936 175.337 176.600 -0.546 0.000 1.051 80 E CA -0.368 55.935 56.400 -0.160 0.000 0.884 80 E CB 1.420 31.059 29.700 -0.101 0.000 1.006 80 E HN 0.342 nan 8.360 nan 0.000 0.417 81 V N 3.447 122.989 119.914 -0.620 0.000 2.459 81 V HA 0.297 4.427 4.120 0.017 0.000 0.295 81 V C -0.917 174.821 176.094 -0.594 0.000 1.029 81 V CA -0.561 61.398 62.300 -0.568 0.000 0.874 81 V CB 0.375 32.020 31.823 -0.296 0.000 0.985 81 V HN 0.535 nan 8.190 nan 0.000 0.438 82 Y N 1.672 121.821 120.300 -0.251 0.000 2.876 82 Y HA 0.907 5.468 4.550 0.018 0.000 0.318 82 Y C 1.063 176.822 175.900 -0.235 0.000 1.275 82 Y CA -0.321 57.610 58.100 -0.282 0.000 1.144 82 Y CB 0.523 38.812 38.460 -0.285 0.000 1.376 82 Y HN 0.911 nan 8.280 nan 0.000 0.589 83 G N 0.111 108.896 108.800 -0.024 0.000 2.498 83 G HA2 -0.026 3.944 3.960 0.017 0.000 0.245 83 G HA3 -0.026 3.944 3.960 0.017 0.000 0.245 83 G C -0.278 174.567 174.900 -0.092 0.000 1.204 83 G CA -0.120 44.937 45.100 -0.073 0.000 0.933 83 G HN 1.203 nan 8.290 nan 0.000 0.574 84 T N -2.232 112.275 114.554 -0.079 0.000 2.910 84 T HA 0.709 5.069 4.350 0.017 0.000 0.287 84 T C 1.142 175.802 174.700 -0.067 0.000 1.050 84 T CA 0.482 62.535 62.100 -0.077 0.000 1.011 84 T CB 1.973 70.801 68.868 -0.066 0.000 1.195 84 T HN 0.851 nan 8.240 nan 0.000 0.540 85 E N -0.083 120.082 120.200 -0.059 0.000 2.268 85 E HA -0.090 4.270 4.350 0.017 0.000 0.195 85 E C 2.517 179.098 176.600 -0.033 0.000 0.995 85 E CA 0.871 57.243 56.400 -0.046 0.000 0.836 85 E CB -0.522 29.155 29.700 -0.038 0.000 0.763 85 E HN 0.711 nan 8.360 nan 0.000 0.491 86 R N 2.338 122.818 120.500 -0.033 0.000 2.062 86 R HA -0.095 4.256 4.340 0.017 0.000 0.231 86 R C 1.643 177.931 176.300 -0.021 0.000 1.136 86 R CA 1.802 57.887 56.100 -0.024 0.000 0.948 86 R CB -1.041 29.244 30.300 -0.026 0.000 0.845 86 R HN 0.480 nan 8.270 nan 0.000 0.430 87 Q N 0.706 120.490 119.800 -0.026 0.000 2.932 87 Q HA 0.358 4.708 4.340 0.017 0.000 0.248 87 Q C -2.863 173.117 176.000 -0.033 0.000 0.982 87 Q CA -2.160 53.632 55.803 -0.019 0.000 0.730 87 Q CB 2.288 31.023 28.738 -0.006 0.000 1.249 87 Q HN 0.316 nan 8.270 nan 0.000 0.476 88 P HA 0.217 nan 4.420 nan 0.000 0.274 88 P C -0.721 176.525 177.300 -0.089 0.000 1.246 88 P CA -0.212 62.843 63.100 -0.076 0.000 0.795 88 P CB 0.979 32.636 31.700 -0.071 0.000 1.006 89 R N -1.668 118.740 120.500 -0.154 0.000 2.629 89 R HA 0.502 4.852 4.340 0.017 0.000 0.266 89 R C -0.398 175.733 176.300 -0.281 0.000 1.051 89 R CA -0.821 55.151 56.100 -0.213 0.000 0.895 89 R CB 0.180 30.230 30.300 -0.416 0.000 1.246 89 R HN 0.357 nan 8.270 nan 0.000 0.459 90 T N -1.473 112.970 114.554 -0.185 0.000 3.260 90 T HA 0.249 4.609 4.350 0.017 0.000 0.254 90 T C 0.113 174.779 174.700 -0.057 0.000 0.951 90 T CA -0.397 61.596 62.100 -0.177 0.000 0.918 90 T CB -0.812 67.974 68.868 -0.137 0.000 1.098 90 T HN 0.763 nan 8.240 nan 0.000 0.563 91 H N -0.920 118.093 119.070 -0.094 0.000 2.990 91 H HA 0.592 5.158 4.556 0.016 0.000 0.336 91 H C -1.593 173.770 175.328 0.058 0.000 1.306 91 H CA -1.247 54.752 56.048 -0.081 0.000 1.118 91 H CB 0.973 30.567 29.762 -0.279 0.000 1.856 91 H HN 0.258 nan 8.280 nan 0.000 0.538 92 Y N -0.980 119.240 120.300 -0.134 0.000 2.818 92 Y HA 0.675 5.235 4.550 0.017 0.000 0.322 92 Y C -1.980 173.672 175.900 -0.414 0.000 1.323 92 Y CA -1.579 56.378 58.100 -0.239 0.000 1.090 92 Y CB 0.834 39.203 38.460 -0.153 0.000 1.328 92 Y HN 0.484 nan 8.280 nan 0.000 0.482 93 Y N 0.595 120.888 120.300 -0.012 0.000 2.393 93 Y HA 0.747 5.306 4.550 0.016 0.000 0.341 93 Y C -0.128 175.795 175.900 0.038 0.000 0.988 93 Y CA -1.215 56.838 58.100 -0.078 0.000 1.078 93 Y CB 2.186 40.632 38.460 -0.023 0.000 1.203 93 Y HN 0.871 nan 8.280 nan 0.000 0.453 94 A N 3.532 126.444 122.820 0.152 0.000 2.279 94 A HA 0.669 4.999 4.320 0.017 0.000 0.306 94 A C -0.339 177.401 177.584 0.261 0.000 1.300 94 A CA -0.455 51.701 52.037 0.199 0.000 0.925 94 A CB -0.475 18.587 19.000 0.103 0.000 1.152 94 A HN 0.702 nan 8.150 nan 0.000 0.544 95 V N -0.543 119.525 119.914 0.256 0.000 3.113 95 V HA 0.973 5.103 4.120 0.017 0.000 0.316 95 V C 0.079 176.331 176.094 0.263 0.000 1.125 95 V CA -0.624 61.827 62.300 0.251 0.000 1.026 95 V CB 1.651 33.595 31.823 0.202 0.000 1.080 95 V HN 1.441 nan 8.190 nan 0.000 0.444 96 A N 1.596 124.555 122.820 0.232 0.000 2.285 96 A HA 0.800 5.130 4.320 0.017 0.000 0.310 96 A C -0.609 177.008 177.584 0.055 0.000 1.266 96 A CA -0.560 51.573 52.037 0.161 0.000 0.832 96 A CB 0.868 20.036 19.000 0.280 0.000 1.163 96 A HN 1.178 nan 8.150 nan 0.000 0.499 97 V N 3.400 123.302 119.914 -0.019 0.000 2.472 97 V HA 0.662 4.792 4.120 0.017 0.000 0.290 97 V C 0.235 176.359 176.094 0.050 0.000 1.037 97 V CA -0.325 61.995 62.300 0.034 0.000 0.908 97 V CB 1.225 33.072 31.823 0.040 0.000 0.985 97 V HN 1.058 nan 8.190 nan 0.000 0.454 98 V N 1.599 121.576 119.914 0.105 0.000 3.130 98 V HA 0.670 4.800 4.120 0.017 0.000 0.310 98 V C -0.629 175.515 176.094 0.085 0.000 1.158 98 V CA -1.256 61.101 62.300 0.095 0.000 1.029 98 V CB 2.044 33.889 31.823 0.036 0.000 1.057 98 V HN 0.739 nan 8.190 nan 0.000 0.436 99 K N 1.166 121.561 120.400 -0.009 0.000 2.154 99 K HA 0.449 4.779 4.320 0.017 0.000 0.264 99 K C -0.274 176.202 176.600 -0.205 0.000 1.008 99 K CA -0.637 55.530 56.287 -0.200 0.000 0.937 99 K CB 1.091 33.452 32.500 -0.232 0.000 1.002 99 K HN 0.632 nan 8.250 nan 0.000 0.469 100 K N 0.054 120.307 120.400 -0.245 0.000 2.258 100 K HA 0.111 4.441 4.320 0.017 0.000 0.264 100 K C 0.812 177.310 176.600 -0.171 0.000 1.007 100 K CA 0.737 56.912 56.287 -0.185 0.000 0.941 100 K CB 0.921 33.325 32.500 -0.160 0.000 0.966 100 K HN 0.902 nan 8.250 nan 0.000 0.480 101 G N 1.211 109.920 108.800 -0.150 0.000 2.612 101 G HA2 -0.184 3.786 3.960 0.017 0.000 0.200 101 G HA3 -0.184 3.786 3.960 0.017 0.000 0.200 101 G C 0.478 175.302 174.900 -0.127 0.000 1.053 101 G CA -0.324 44.704 45.100 -0.120 0.000 0.707 101 G HN 0.847 nan 8.290 nan 0.000 0.497 102 G N 0.065 108.752 108.800 -0.189 0.000 2.616 102 G HA2 0.558 4.528 3.960 0.017 0.000 0.268 102 G HA3 0.558 4.528 3.960 0.017 0.000 0.268 102 G C 0.991 175.708 174.900 -0.305 0.000 1.213 102 G CA 1.157 46.113 45.100 -0.241 0.000 0.926 102 G HN 1.489 nan 8.290 nan 0.000 0.523 103 S N -1.532 113.998 115.700 -0.283 0.000 2.787 103 S HA 0.219 4.699 4.470 0.017 0.000 0.255 103 S C 0.410 174.913 174.600 -0.162 0.000 1.051 103 S CA -0.487 57.593 58.200 -0.200 0.000 1.124 103 S CB -0.275 62.880 63.200 -0.075 0.000 1.104 103 S HN 0.711 nan 8.310 nan 0.000 0.623 104 F N 2.742 122.687 119.950 -0.009 0.000 2.539 104 F HA 0.692 5.229 4.527 0.017 0.000 0.340 104 F C 0.405 176.207 175.800 0.003 0.000 1.185 104 F CA -0.622 57.374 58.000 -0.007 0.000 1.333 104 F CB 0.273 39.269 39.000 -0.008 0.000 1.152 104 F HN -0.040 nan 8.300 nan 0.000 0.602 105 Q N 1.634 121.612 119.800 0.297 0.000 2.486 105 Q HA 0.306 4.656 4.340 0.017 0.000 0.274 105 Q C 0.895 177.044 176.000 0.248 0.000 1.076 105 Q CA -0.920 55.004 55.803 0.202 0.000 0.872 105 Q CB 1.355 30.155 28.738 0.104 0.000 1.383 105 Q HN 0.881 nan 8.270 nan 0.000 0.478 106 L N 1.727 123.062 121.223 0.187 0.000 2.349 106 L HA -0.196 4.154 4.340 0.017 0.000 0.220 106 L C 1.106 178.020 176.870 0.074 0.000 1.130 106 L CA 2.151 57.105 54.840 0.190 0.000 0.791 106 L CB -0.489 41.685 42.059 0.191 0.000 0.918 106 L HN 0.730 nan 8.230 nan 0.000 0.444 107 N N -2.078 116.615 118.700 -0.011 0.000 2.236 107 N HA 0.003 4.753 4.740 0.017 0.000 0.196 107 N C 0.301 175.599 175.510 -0.352 0.000 1.114 107 N CA 0.160 53.023 53.050 -0.311 0.000 0.859 107 N CB 0.065 38.539 38.487 -0.021 0.000 0.982 107 N HN 0.412 nan 8.380 nan 0.000 0.493 108 E N 0.366 120.494 120.200 -0.119 0.000 3.385 108 E HA 0.209 4.570 4.350 0.017 0.000 0.206 108 E C 0.164 176.688 176.600 -0.128 0.000 0.997 108 E CA -0.088 56.261 56.400 -0.086 0.000 1.278 108 E CB 0.387 30.108 29.700 0.036 0.000 1.165 108 E HN 0.356 nan 8.360 nan 0.000 0.452 109 L N 0.389 121.540 121.223 -0.120 0.000 2.567 109 L HA 0.114 4.464 4.340 0.017 0.000 0.225 109 L C 1.194 177.795 176.870 -0.448 0.000 1.119 109 L CA 0.145 54.904 54.840 -0.135 0.000 0.871 109 L CB 0.081 42.308 42.059 0.279 0.000 1.036 109 L HN 0.288 nan 8.230 nan 0.000 0.459 110 Q N 0.700 120.088 119.800 -0.686 0.000 2.315 110 Q HA 0.125 4.475 4.340 0.017 0.000 0.289 110 Q C 1.225 176.859 176.000 -0.610 0.000 1.044 110 Q CA 1.094 56.197 55.803 -1.167 0.000 0.920 110 Q CB 0.555 28.913 28.738 -0.633 0.000 1.214 110 Q HN 0.365 nan 8.270 nan 0.000 0.392 111 G N 2.989 111.454 108.800 -0.559 0.000 2.212 111 G HA2 -0.266 3.704 3.960 0.017 0.000 0.266 111 G HA3 -0.266 3.704 3.960 0.017 0.000 0.266 111 G C 0.031 174.844 174.900 -0.145 0.000 0.978 111 G CA 0.388 45.338 45.100 -0.251 0.000 0.632 111 G HN 0.516 nan 8.290 nan 0.000 0.537 112 L N -0.359 120.779 121.223 -0.141 0.000 2.448 112 L HA 0.549 4.900 4.340 0.017 0.000 0.258 112 L C 0.801 177.710 176.870 0.065 0.000 1.104 112 L CA -0.825 53.963 54.840 -0.086 0.000 0.800 112 L CB 0.688 42.587 42.059 -0.267 0.000 1.241 112 L HN -0.003 nan 8.230 nan 0.000 0.472 113 K N 0.537 120.913 120.400 -0.041 0.000 2.156 113 K HA 0.405 4.736 4.320 0.017 0.000 0.271 113 K C -0.630 175.837 176.600 -0.221 0.000 0.995 113 K CA -0.390 55.857 56.287 -0.066 0.000 0.890 113 K CB 1.689 34.164 32.500 -0.042 0.000 1.073 113 K HN 0.676 nan 8.250 nan 0.000 0.454 114 S N 0.336 115.843 115.700 -0.321 0.000 2.568 114 S HA 0.522 5.003 4.470 0.017 0.000 0.293 114 S C -0.643 173.879 174.600 -0.130 0.000 1.089 114 S CA -0.916 57.033 58.200 -0.417 0.000 0.945 114 S CB 1.109 63.796 63.200 -0.855 0.000 1.077 114 S HN 0.598 nan 8.310 nan 0.000 0.485 115 c N 3.386 121.849 118.600 -0.228 0.000 2.301 115 c HA 0.621 5.202 4.570 0.017 0.000 0.323 115 c C -0.100 173.957 174.090 -0.055 0.000 1.265 115 c CA -0.552 55.728 56.329 -0.082 0.000 1.503 115 c CB -0.811 41.579 42.510 -0.201 0.000 2.195 115 c HN 0.892 nan 8.230 nan 0.000 0.477 116 H N 1.154 120.318 119.070 0.157 0.000 2.529 116 H HA 0.255 4.821 4.556 0.017 0.000 0.348 116 H C 1.008 176.434 175.328 0.164 0.000 1.152 116 H CA -0.093 56.115 56.048 0.266 0.000 1.202 116 H CB 2.023 32.014 29.762 0.381 0.000 1.562 116 H HN 0.689 nan 8.280 nan 0.000 0.515 117 T N 0.076 114.759 114.554 0.216 0.000 2.821 117 T HA 0.127 4.488 4.350 0.017 0.000 0.267 117 T C 0.999 175.676 174.700 -0.039 0.000 1.046 117 T CA 0.688 62.765 62.100 -0.039 0.000 1.139 117 T CB 0.157 68.895 68.868 -0.217 0.000 0.871 117 T HN 0.812 nan 8.240 nan 0.000 0.454 118 G N 0.271 109.198 108.800 0.212 0.000 2.361 118 G HA2 0.412 4.383 3.960 0.017 0.000 0.299 118 G HA3 0.412 4.383 3.960 0.017 0.000 0.299 118 G C -1.765 173.373 174.900 0.396 0.000 1.544 118 G CA -0.863 44.459 45.100 0.371 0.000 0.860 118 G HN 0.427 nan 8.290 nan 0.000 0.610 119 L N 1.196 122.572 121.223 0.255 0.000 2.455 119 L HA 0.564 4.914 4.340 0.017 0.000 0.272 119 L C 1.648 178.468 176.870 -0.083 0.000 1.174 119 L CA 1.058 55.717 54.840 -0.303 0.000 0.869 119 L CB -0.023 41.770 42.059 -0.443 0.000 1.130 119 L HN 0.879 nan 8.230 nan 0.000 0.474 120 R N 1.214 121.571 120.500 -0.239 0.000 3.840 120 R HA -0.174 4.176 4.340 0.017 0.000 0.464 120 R C -0.032 176.410 176.300 0.236 0.000 0.986 120 R CA 0.948 57.057 56.100 0.015 0.000 1.305 120 R CB -1.316 28.788 30.300 -0.327 0.000 1.950 120 R HN 0.641 nan 8.270 nan 0.000 0.526 121 R N 0.232 120.993 120.500 0.435 0.000 2.500 121 R HA 0.234 4.584 4.340 0.017 0.000 0.275 121 R C 1.228 177.786 176.300 0.429 0.000 1.051 121 R CA -0.022 56.353 56.100 0.459 0.000 1.088 121 R CB 0.665 31.201 30.300 0.393 0.000 1.063 121 R HN -0.010 nan 8.270 nan 0.000 0.511 122 T N 1.552 116.366 114.554 0.433 0.000 2.529 122 T HA -0.261 4.099 4.350 0.017 0.000 0.261 122 T C 1.827 176.687 174.700 0.266 0.000 1.110 122 T CA 1.980 64.303 62.100 0.371 0.000 1.192 122 T CB -0.290 68.771 68.868 0.323 0.000 0.864 122 T HN 0.758 nan 8.240 nan 0.000 0.407 123 A N 1.048 124.067 122.820 0.332 0.000 1.930 123 A HA 0.182 4.513 4.320 0.017 0.000 0.217 123 A C 2.552 180.315 177.584 0.297 0.000 1.175 123 A CA 1.772 53.999 52.037 0.316 0.000 0.627 123 A CB -1.176 18.119 19.000 0.491 0.000 0.815 123 A HN 0.560 nan 8.150 nan 0.000 0.443 124 G N -2.994 105.997 108.800 0.319 0.000 2.551 124 G HA2 0.008 3.979 3.960 0.017 0.000 0.216 124 G HA3 0.008 3.979 3.960 0.017 0.000 0.216 124 G C 1.198 176.405 174.900 0.511 0.000 1.137 124 G CA 0.888 46.208 45.100 0.366 0.000 0.798 124 G HN 0.639 nan 8.290 nan 0.000 0.536 125 W N -0.320 121.093 121.300 0.187 0.000 5.029 125 W HA 0.046 4.717 4.660 0.017 0.000 0.184 125 W C 1.365 177.913 176.519 0.050 0.000 1.092 125 W CA 0.210 57.638 57.345 0.139 0.000 2.098 125 W CB -0.312 29.228 29.460 0.132 0.000 0.777 125 W HN 0.039 nan 8.180 nan 0.000 1.010 126 N N 1.575 120.388 118.700 0.187 0.000 2.061 126 N HA -0.179 4.571 4.740 0.017 0.000 0.193 126 N C 1.569 177.055 175.510 -0.041 0.000 1.030 126 N CA 2.328 55.413 53.050 0.057 0.000 0.856 126 N CB -0.957 37.701 38.487 0.286 0.000 1.023 126 N HN 0.025 nan 8.380 nan 0.000 0.424 127 V N 2.635 122.551 119.914 0.004 0.000 2.270 127 V HA -0.127 4.004 4.120 0.017 0.000 0.245 127 V C -0.514 175.484 176.094 -0.160 0.000 1.043 127 V CA 1.845 64.112 62.300 -0.055 0.000 1.014 127 V CB -1.411 30.390 31.823 -0.038 0.000 0.645 127 V HN 0.300 nan 8.190 nan 0.000 0.447 128 P HA -0.141 nan 4.420 nan 0.000 0.215 128 P C 1.800 178.834 177.300 -0.442 0.000 1.157 128 P CA 1.578 64.384 63.100 -0.490 0.000 0.863 128 P CB -0.083 30.923 31.700 -1.156 0.000 0.787 129 I N 0.347 120.586 120.570 -0.552 0.000 2.286 129 I HA -0.122 4.058 4.170 0.017 0.000 0.248 129 I C 2.726 178.593 176.117 -0.415 0.000 1.115 129 I CA 1.733 62.665 61.300 -0.613 0.000 1.392 129 I CB -2.283 35.074 38.000 -1.072 0.000 1.065 129 I HN 0.031 nan 8.210 nan 0.000 0.418 130 G N 0.119 108.726 108.800 -0.320 0.000 2.402 130 G HA2 -0.212 3.758 3.960 0.017 0.000 0.216 130 G HA3 -0.212 3.758 3.960 0.017 0.000 0.216 130 G C 1.676 176.478 174.900 -0.162 0.000 1.162 130 G CA 1.240 46.216 45.100 -0.206 0.000 0.777 130 G HN 0.328 nan 8.290 nan 0.000 0.539 131 T N 1.087 115.555 114.554 -0.142 0.000 2.867 131 T HA 0.027 4.388 4.350 0.017 0.000 0.268 131 T C 2.165 176.827 174.700 -0.063 0.000 1.057 131 T CA 0.648 62.702 62.100 -0.078 0.000 1.136 131 T CB -0.098 68.751 68.868 -0.032 0.000 0.874 131 T HN 0.147 nan 8.240 nan 0.000 0.466 132 L N 0.165 121.319 121.223 -0.115 0.000 2.567 132 L HA 0.247 4.597 4.340 0.017 0.000 0.225 132 L C 2.609 179.349 176.870 -0.216 0.000 1.119 132 L CA -0.064 54.737 54.840 -0.066 0.000 0.871 132 L CB -0.317 41.626 42.059 -0.194 0.000 1.036 132 L HN 0.057 nan 8.230 nan 0.000 0.459 133 R N 1.696 122.050 120.500 -0.243 0.000 2.134 133 R HA -0.191 4.160 4.340 0.017 0.000 0.248 133 R C -0.582 175.586 176.300 -0.220 0.000 1.143 133 R CA 2.107 58.079 56.100 -0.213 0.000 0.957 133 R CB -1.289 28.922 30.300 -0.148 0.000 0.867 133 R HN 0.283 nan 8.270 nan 0.000 0.441 134 P HA -0.107 nan 4.420 nan 0.000 0.234 134 P C 0.492 177.504 177.300 -0.479 0.000 1.167 134 P CA 1.131 63.971 63.100 -0.432 0.000 0.763 134 P CB -0.149 31.213 31.700 -0.563 0.000 0.835 135 F N -1.254 118.591 119.950 -0.174 0.000 2.704 135 F HA 0.249 4.786 4.527 0.017 0.000 0.304 135 F C 2.160 177.826 175.800 -0.224 0.000 1.094 135 F CA 0.075 57.973 58.000 -0.171 0.000 1.275 135 F CB -0.670 38.186 39.000 -0.239 0.000 1.073 135 F HN -0.255 nan 8.300 nan 0.000 0.586 136 L N -0.229 120.916 121.223 -0.131 0.000 2.478 136 L HA -0.045 4.305 4.340 0.017 0.000 0.223 136 L C 0.565 177.478 176.870 0.071 0.000 1.140 136 L CA 0.344 55.121 54.840 -0.104 0.000 0.842 136 L CB -0.584 41.379 42.059 -0.161 0.000 0.953 136 L HN 0.134 nan 8.230 nan 0.000 0.452 137 N N -1.733 117.014 118.700 0.078 0.000 2.681 137 N HA -0.244 4.506 4.740 0.017 0.000 0.250 137 N C -0.358 175.241 175.510 0.149 0.000 1.133 137 N CA 0.678 53.784 53.050 0.094 0.000 0.732 137 N CB -1.411 37.136 38.487 0.101 0.000 1.107 137 N HN 0.461 nan 8.380 nan 0.000 0.559 138 W N 0.578 121.853 121.300 -0.042 0.000 2.210 138 W HA 0.314 4.985 4.660 0.017 0.000 0.330 138 W C 1.609 178.112 176.519 -0.027 0.000 1.334 138 W CA 0.294 57.620 57.345 -0.031 0.000 1.227 138 W CB 0.472 29.900 29.460 -0.054 0.000 1.178 138 W HN 0.019 nan 8.180 nan 0.000 0.560 139 T N 4.298 118.583 114.554 -0.449 0.000 3.086 139 T HA 0.367 4.727 4.350 0.017 0.000 0.250 139 T C 0.597 174.776 174.700 -0.869 0.000 1.074 139 T CA 0.962 62.768 62.100 -0.490 0.000 0.988 139 T CB -1.127 67.593 68.868 -0.247 0.000 0.988 139 T HN 1.142 nan 8.240 nan 0.000 0.530 140 G N 1.640 109.249 108.800 -1.985 0.000 2.757 140 G HA2 -0.104 3.866 3.960 0.017 0.000 0.638 140 G HA3 -0.104 3.866 3.960 0.017 0.000 0.638 140 G C -2.905 171.507 174.900 -0.813 0.000 1.344 140 G CA -1.035 42.900 45.100 -1.941 0.000 0.855 140 G HN 0.261 nan 8.290 nan 0.000 0.537 141 P HA 0.161 nan 4.420 nan 0.000 0.269 141 P C -1.271 176.000 177.300 -0.047 0.000 1.211 141 P CA -0.172 62.934 63.100 0.010 0.000 0.781 141 P CB 0.276 32.004 31.700 0.047 0.000 0.877 142 P HA 0.017 nan 4.420 nan 0.000 0.253 142 P C 0.061 177.461 177.300 0.167 0.000 1.260 142 P CA 0.474 63.628 63.100 0.090 0.000 0.800 142 P CB 0.250 31.987 31.700 0.062 0.000 1.162 143 E N 2.406 122.721 120.200 0.191 0.000 2.220 143 E HA 0.135 4.496 4.350 0.017 0.000 0.272 143 E C -2.053 174.865 176.600 0.530 0.000 1.099 143 E CA -2.312 54.276 56.400 0.314 0.000 0.907 143 E CB 0.283 30.154 29.700 0.285 0.000 1.022 143 E HN 0.144 nan 8.360 nan 0.000 0.428 144 P HA -0.097 nan 4.420 nan 0.000 0.264 144 P C 0.624 177.956 177.300 0.054 0.000 1.183 144 P CA 0.366 63.612 63.100 0.243 0.000 0.763 144 P CB 0.506 32.371 31.700 0.275 0.000 0.807 145 I N 2.236 122.580 120.570 -0.377 0.000 2.567 145 I HA -0.268 3.913 4.170 0.017 0.000 0.257 145 I C 1.476 177.310 176.117 -0.471 0.000 1.184 145 I CA 1.487 62.170 61.300 -1.028 0.000 1.451 145 I CB 0.098 37.338 38.000 -1.266 0.000 1.089 145 I HN 0.360 nan 8.210 nan 0.000 0.441 146 E N 0.976 120.969 120.200 -0.345 0.000 2.085 146 E HA -0.227 4.133 4.350 0.017 0.000 0.194 146 E C 2.253 178.620 176.600 -0.388 0.000 0.994 146 E CA 1.574 57.675 56.400 -0.498 0.000 0.801 146 E CB -0.348 28.523 29.700 -1.381 0.000 0.743 146 E HN 0.607 nan 8.360 nan 0.000 0.453 147 A N 1.000 123.737 122.820 -0.138 0.000 1.908 147 A HA -0.194 4.136 4.320 0.017 0.000 0.218 147 A C 2.375 180.048 177.584 0.149 0.000 1.181 147 A CA 2.045 54.220 52.037 0.231 0.000 0.627 147 A CB -0.932 18.288 19.000 0.368 0.000 0.818 147 A HN 0.310 nan 8.150 nan 0.000 0.445 148 A N -0.666 122.198 122.820 0.072 0.000 1.902 148 A HA 0.005 4.335 4.320 0.017 0.000 0.217 148 A C 2.204 179.823 177.584 0.058 0.000 1.181 148 A CA 1.804 53.891 52.037 0.082 0.000 0.623 148 A CB -0.904 18.113 19.000 0.029 0.000 0.818 148 A HN 0.449 nan 8.150 nan 0.000 0.443 149 V N -0.146 119.767 119.914 -0.003 0.000 2.515 149 V HA -0.199 3.932 4.120 0.017 0.000 0.250 149 V C 2.966 179.197 176.094 0.228 0.000 1.058 149 V CA 1.679 64.033 62.300 0.089 0.000 1.064 149 V CB -1.201 30.680 31.823 0.098 0.000 0.675 149 V HN 0.597 nan 8.190 nan 0.000 0.461 150 A N 0.111 123.041 122.820 0.182 0.000 2.019 150 A HA -0.174 4.156 4.320 0.017 0.000 0.219 150 A C 2.366 180.073 177.584 0.206 0.000 1.164 150 A CA 1.476 53.648 52.037 0.224 0.000 0.644 150 A CB -0.369 18.787 19.000 0.261 0.000 0.805 150 A HN 0.543 nan 8.150 nan 0.000 0.449 151 R N -2.563 118.046 120.500 0.183 0.000 2.254 151 R HA 0.135 4.485 4.340 0.017 0.000 0.195 151 R C 1.730 178.109 176.300 0.132 0.000 0.957 151 R CA 0.645 56.834 56.100 0.149 0.000 1.024 151 R CB -0.222 30.164 30.300 0.143 0.000 0.952 151 R HN 0.562 nan 8.270 nan 0.000 0.484 152 F N 0.960 120.885 119.950 -0.042 0.000 2.118 152 F HA 0.067 4.605 4.527 0.017 0.000 0.293 152 F C 0.370 176.039 175.800 -0.219 0.000 1.102 152 F CA 0.668 58.547 58.000 -0.201 0.000 1.247 152 F CB 0.050 38.806 39.000 -0.407 0.000 1.017 152 F HN -0.284 nan 8.300 nan 0.000 0.475 153 F N 0.768 120.743 119.950 0.041 0.000 2.385 153 F HA 0.212 4.749 4.527 0.017 0.000 0.336 153 F C 1.804 177.589 175.800 -0.024 0.000 1.100 153 F CA -0.238 57.727 58.000 -0.059 0.000 1.116 153 F CB 0.891 39.971 39.000 0.134 0.000 1.166 153 F HN -0.048 nan 8.300 nan 0.000 0.511 154 S N 1.200 116.979 115.700 0.131 0.000 2.419 154 S HA 0.304 4.784 4.470 0.017 0.000 0.233 154 S C 0.590 175.259 174.600 0.116 0.000 1.016 154 S CA 0.538 58.785 58.200 0.079 0.000 0.974 154 S CB -0.281 62.936 63.200 0.029 0.000 0.786 154 S HN 0.899 nan 8.310 nan 0.000 0.492 155 A N -0.093 122.819 122.820 0.153 0.000 2.549 155 A HA 0.667 4.998 4.320 0.017 0.000 0.291 155 A C -0.548 177.112 177.584 0.127 0.000 1.034 155 A CA -0.317 51.803 52.037 0.137 0.000 0.655 155 A CB 0.442 19.498 19.000 0.094 0.000 1.299 155 A HN 1.153 nan 8.150 nan 0.000 0.427 156 S N -1.336 114.442 115.700 0.129 0.000 2.683 156 S HA 0.671 5.152 4.470 0.017 0.000 0.269 156 S C -1.125 173.565 174.600 0.151 0.000 1.165 156 S CA -0.171 58.100 58.200 0.119 0.000 0.840 156 S CB 0.917 64.194 63.200 0.128 0.000 1.169 156 S HN 2.368 nan 8.310 nan 0.000 0.490 157 c N 1.975 120.689 118.600 0.189 0.000 2.356 157 c HA 0.783 5.364 4.570 0.017 0.000 0.324 157 c C -0.870 173.363 174.090 0.239 0.000 1.167 157 c CA -0.120 56.336 56.329 0.212 0.000 1.420 157 c CB -0.458 42.210 42.510 0.264 0.000 2.036 157 c HN 0.705 nan 8.230 nan 0.000 0.435 158 V N 8.493 128.506 119.914 0.165 0.000 2.260 158 V HA 0.300 4.431 4.120 0.017 0.000 0.263 158 V C -2.143 174.039 176.094 0.148 0.000 1.036 158 V CA -1.303 61.072 62.300 0.125 0.000 0.874 158 V CB 0.790 32.565 31.823 -0.079 0.000 1.116 158 V HN 0.744 nan 8.190 nan 0.000 0.454 159 P HA 0.073 nan 4.420 nan 0.000 0.261 159 P C 1.195 178.730 177.300 0.390 0.000 1.158 159 P CA 1.992 65.268 63.100 0.293 0.000 0.758 159 P CB 0.425 32.375 31.700 0.417 0.000 0.763 160 G N 1.750 110.728 108.800 0.296 0.000 2.234 160 G HA2 -0.202 3.768 3.960 0.017 0.000 0.235 160 G HA3 -0.202 3.768 3.960 0.017 0.000 0.235 160 G C 0.486 175.417 174.900 0.052 0.000 0.997 160 G CA -0.001 45.235 45.100 0.228 0.000 0.623 160 G HN 0.853 nan 8.290 nan 0.000 0.514 161 A N 0.508 123.342 122.820 0.025 0.000 2.466 161 A HA 0.449 4.779 4.320 0.017 0.000 0.238 161 A C 0.465 178.111 177.584 0.104 0.000 1.074 161 A CA 0.674 52.708 52.037 -0.005 0.000 0.774 161 A CB 0.228 19.209 19.000 -0.032 0.000 1.015 161 A HN 0.446 nan 8.150 nan 0.000 0.498 162 D N 1.246 121.776 120.400 0.216 0.000 2.342 162 D HA 0.014 4.665 4.640 0.017 0.000 0.260 162 D C 1.077 177.452 176.300 0.126 0.000 1.278 162 D CA 0.141 54.236 54.000 0.160 0.000 0.910 162 D CB 0.601 41.481 40.800 0.134 0.000 1.079 162 D HN 0.637 nan 8.370 nan 0.000 0.496 163 K N 2.677 123.119 120.400 0.070 0.000 2.103 163 K HA -0.142 4.188 4.320 0.017 0.000 0.207 163 K C 1.714 178.318 176.600 0.007 0.000 1.048 163 K CA 1.512 57.830 56.287 0.053 0.000 0.930 163 K CB -0.092 32.430 32.500 0.037 0.000 0.716 163 K HN 0.510 nan 8.250 nan 0.000 0.444 164 G N 0.348 109.127 108.800 -0.036 0.000 2.394 164 G HA2 -0.231 3.739 3.960 0.017 0.000 0.214 164 G HA3 -0.231 3.739 3.960 0.017 0.000 0.214 164 G C 1.302 176.108 174.900 -0.156 0.000 1.176 164 G CA 0.420 45.476 45.100 -0.074 0.000 0.786 164 G HN 0.366 nan 8.290 nan 0.000 0.533 165 Q N -0.853 118.760 119.800 -0.312 0.000 2.096 165 Q HA 0.097 4.448 4.340 0.017 0.000 0.197 165 Q C 0.187 175.749 176.000 -0.730 0.000 0.964 165 Q CA 0.587 55.995 55.803 -0.658 0.000 0.838 165 Q CB 0.179 28.223 28.738 -1.157 0.000 0.906 165 Q HN 0.539 nan 8.270 nan 0.000 0.444 166 F N 0.365 120.335 119.950 0.033 0.000 2.530 166 F HA 0.282 4.820 4.527 0.018 0.000 0.318 166 F C -1.809 174.019 175.800 0.047 0.000 1.356 166 F CA -2.317 55.711 58.000 0.046 0.000 1.135 166 F CB 0.807 39.833 39.000 0.045 0.000 1.315 166 F HN -0.037 nan 8.300 nan 0.000 0.549 167 P HA -0.223 nan 4.420 nan 0.000 0.218 167 P C 1.306 178.684 177.300 0.129 0.000 1.148 167 P CA 1.443 64.605 63.100 0.104 0.000 0.822 167 P CB 0.444 32.180 31.700 0.060 0.000 0.784 168 N N -0.172 118.622 118.700 0.157 0.000 2.364 168 N HA -0.080 4.671 4.740 0.017 0.000 0.183 168 N C 1.714 177.326 175.510 0.170 0.000 1.022 168 N CA 0.680 53.824 53.050 0.156 0.000 0.883 168 N CB -0.801 37.788 38.487 0.170 0.000 0.965 168 N HN 0.137 nan 8.380 nan 0.000 0.438 169 L N -1.128 120.208 121.223 0.188 0.000 2.554 169 L HA 0.058 4.408 4.340 0.017 0.000 0.226 169 L C 0.952 177.903 176.870 0.134 0.000 1.137 169 L CA 0.139 55.074 54.840 0.157 0.000 0.863 169 L CB 0.107 42.243 42.059 0.129 0.000 0.985 169 L HN 0.316 nan 8.230 nan 0.000 0.451 170 c N -1.958 116.721 118.600 0.132 0.000 3.403 170 c HA 0.104 4.684 4.570 0.017 0.000 0.317 170 c C 2.570 176.727 174.090 0.112 0.000 1.346 170 c CA -0.550 55.850 56.329 0.119 0.000 1.743 170 c CB -0.088 42.482 42.510 0.100 0.000 2.308 170 c HN 0.446 nan 8.230 nan 0.000 0.675 171 R N 1.236 121.801 120.500 0.109 0.000 2.140 171 R HA -0.175 4.176 4.340 0.017 0.000 0.250 171 R C 1.613 177.975 176.300 0.103 0.000 1.150 171 R CA 1.629 57.786 56.100 0.095 0.000 0.966 171 R CB -0.243 30.112 30.300 0.092 0.000 0.869 171 R HN 0.512 nan 8.270 nan 0.000 0.445 172 L N -0.229 121.071 121.223 0.129 0.000 2.418 172 L HA 0.025 4.375 4.340 0.017 0.000 0.218 172 L C 0.869 177.890 176.870 0.252 0.000 1.125 172 L CA -0.428 54.510 54.840 0.163 0.000 0.835 172 L CB 0.107 42.249 42.059 0.138 0.000 0.953 172 L HN 0.226 nan 8.230 nan 0.000 0.454 173 c N 0.657 119.386 118.600 0.214 0.000 2.665 173 c HA 0.102 4.683 4.570 0.017 0.000 0.416 173 c C 1.756 175.861 174.090 0.026 0.000 1.305 173 c CA 0.193 56.646 56.329 0.206 0.000 1.903 173 c CB 0.560 43.151 42.510 0.135 0.000 2.704 173 c HN 0.536 nan 8.230 nan 0.000 0.629 174 A N 2.170 124.838 122.820 -0.255 0.000 2.348 174 A HA 0.439 4.769 4.320 0.017 0.000 0.224 174 A C 1.120 178.563 177.584 -0.234 0.000 1.227 174 A CA 0.504 52.318 52.037 -0.372 0.000 0.885 174 A CB -0.394 18.084 19.000 -0.871 0.000 0.933 174 A HN 1.067 nan 8.150 nan 0.000 0.506 175 G N 0.794 109.504 108.800 -0.151 0.000 2.432 175 G HA2 0.389 4.360 3.960 0.017 0.000 0.239 175 G HA3 0.389 4.360 3.960 0.017 0.000 0.239 175 G C 0.352 175.211 174.900 -0.068 0.000 1.291 175 G CA 0.659 45.701 45.100 -0.098 0.000 0.863 175 G HN 0.490 nan 8.290 nan 0.000 0.560 176 T N -0.271 114.248 114.554 -0.059 0.000 2.875 176 T HA 0.669 5.029 4.350 0.017 0.000 0.284 176 T C 1.127 175.809 174.700 -0.030 0.000 0.995 176 T CA 0.498 62.573 62.100 -0.041 0.000 1.060 176 T CB 1.406 70.251 68.868 -0.039 0.000 0.967 176 T HN 2.235 nan 8.240 nan 0.000 0.476 177 G N 2.008 110.795 108.800 -0.022 0.000 2.527 177 G HA2 -0.293 3.678 3.960 0.017 0.000 0.268 177 G HA3 -0.293 3.678 3.960 0.017 0.000 0.268 177 G C 0.558 175.449 174.900 -0.015 0.000 1.175 177 G CA 0.356 45.446 45.100 -0.017 0.000 0.962 177 G HN 0.909 nan 8.290 nan 0.000 0.560 178 E N 1.194 121.385 120.200 -0.015 0.000 2.502 178 E HA 0.011 4.372 4.350 0.017 0.000 0.194 178 E C 1.727 178.316 176.600 -0.018 0.000 1.062 178 E CA 0.731 57.123 56.400 -0.013 0.000 0.867 178 E CB -0.247 29.445 29.700 -0.012 0.000 0.888 178 E HN 0.413 nan 8.360 nan 0.000 0.510 179 N N 0.776 119.461 118.700 -0.026 0.000 2.398 179 N HA -0.019 4.731 4.740 0.017 0.000 0.188 179 N C 0.075 175.563 175.510 -0.035 0.000 1.122 179 N CA 0.191 53.218 53.050 -0.038 0.000 0.866 179 N CB 0.233 38.693 38.487 -0.046 0.000 0.970 179 N HN -0.002 nan 8.380 nan 0.000 0.462 180 K N 0.267 120.654 120.400 -0.020 0.000 2.379 180 K HA 0.121 4.452 4.320 0.017 0.000 0.284 180 K C 0.076 176.685 176.600 0.015 0.000 1.044 180 K CA -0.009 56.273 56.287 -0.008 0.000 0.974 180 K CB 0.304 32.804 32.500 -0.001 0.000 0.962 180 K HN 0.186 nan 8.250 nan 0.000 0.474 181 c N 2.824 121.445 118.600 0.034 0.000 4.465 181 c HA -0.180 4.400 4.570 0.017 0.000 0.274 181 c C 0.486 174.608 174.090 0.053 0.000 1.337 181 c CA 0.283 56.653 56.329 0.069 0.000 1.822 181 c CB -2.338 40.217 42.510 0.075 0.000 1.357 181 c HN 0.921 nan 8.230 nan 0.000 0.753 182 A N -0.202 122.615 122.820 -0.006 0.000 2.425 182 A HA 0.534 4.864 4.320 0.017 0.000 0.249 182 A C -0.191 177.300 177.584 -0.154 0.000 1.084 182 A CA 0.122 52.127 52.037 -0.054 0.000 0.781 182 A CB 0.018 18.959 19.000 -0.098 0.000 1.019 182 A HN 0.965 nan 8.150 nan 0.000 0.490 183 F N 3.522 123.289 119.950 -0.306 0.000 2.669 183 F HA 0.378 4.915 4.527 0.017 0.000 0.353 183 F C 0.852 176.017 175.800 -1.058 0.000 1.192 183 F CA 0.851 58.530 58.000 -0.536 0.000 1.317 183 F CB -0.426 38.465 39.000 -0.182 0.000 1.652 183 F HN 0.691 nan 8.300 nan 0.000 0.608 184 S N -1.222 113.593 115.700 -1.475 0.000 2.655 184 S HA 0.223 4.704 4.470 0.017 0.000 0.266 184 S C 0.550 174.743 174.600 -0.678 0.000 1.149 184 S CA -0.431 57.129 58.200 -1.067 0.000 0.818 184 S CB 0.961 63.918 63.200 -0.406 0.000 1.130 184 S HN -0.072 nan 8.310 nan 0.000 0.476 185 S N 0.806 116.367 115.700 -0.232 0.000 2.442 185 S HA -0.096 4.385 4.470 0.017 0.000 0.236 185 S C 1.753 176.322 174.600 -0.050 0.000 1.007 185 S CA 1.178 59.363 58.200 -0.025 0.000 0.965 185 S CB -0.460 62.752 63.200 0.020 0.000 0.773 185 S HN 0.578 nan 8.310 nan 0.000 0.504 186 Q N 1.026 120.763 119.800 -0.106 0.000 2.135 186 Q HA -0.039 4.311 4.340 0.017 0.000 0.204 186 Q C 1.019 176.974 176.000 -0.075 0.000 0.981 186 Q CA 0.941 56.696 55.803 -0.079 0.000 0.856 186 Q CB -0.444 28.243 28.738 -0.086 0.000 0.902 186 Q HN 0.512 nan 8.270 nan 0.000 0.425 187 E N 2.435 122.578 120.200 -0.094 0.000 2.052 187 E HA 0.056 4.416 4.350 0.017 0.000 0.283 187 E C -1.774 174.832 176.600 0.010 0.000 1.071 187 E CA -2.188 54.180 56.400 -0.053 0.000 0.851 187 E CB 0.935 30.611 29.700 -0.038 0.000 1.066 187 E HN -0.081 nan 8.360 nan 0.000 0.396 188 P HA -0.191 nan 4.420 nan 0.000 0.220 188 P C 0.017 177.410 177.300 0.156 0.000 1.144 188 P CA 1.131 64.212 63.100 -0.032 0.000 0.800 188 P CB 0.069 31.652 31.700 -0.194 0.000 0.772 189 Y N -1.605 118.743 120.300 0.080 0.000 2.583 189 Y HA 0.303 4.864 4.550 0.017 0.000 0.294 189 Y C 0.842 176.818 175.900 0.127 0.000 1.170 189 Y CA -2.114 56.036 58.100 0.084 0.000 1.265 189 Y CB -1.212 37.291 38.460 0.071 0.000 1.119 189 Y HN -0.133 nan 8.280 nan 0.000 0.522 190 F N 0.249 120.253 119.950 0.089 0.000 2.375 190 F HA 0.498 5.036 4.527 0.018 0.000 0.333 190 F C 1.052 176.809 175.800 -0.073 0.000 1.104 190 F CA -0.077 57.896 58.000 -0.046 0.000 1.149 190 F CB 0.807 39.724 39.000 -0.138 0.000 1.190 190 F HN 0.035 nan 8.300 nan 0.000 0.533 191 S N 3.190 118.264 115.700 -1.043 0.000 3.585 191 S HA -0.310 4.170 4.470 0.017 0.000 0.638 191 S C 0.747 175.110 174.600 -0.395 0.000 2.340 191 S CA 0.653 58.299 58.200 -0.923 0.000 2.517 191 S CB -1.074 61.633 63.200 -0.822 0.000 0.329 191 S HN 0.778 nan 8.310 nan 0.000 1.795 192 Y N 0.895 121.092 120.300 -0.172 0.000 2.081 192 Y HA -0.128 4.433 4.550 0.018 0.000 0.280 192 Y C 3.005 178.889 175.900 -0.026 0.000 1.163 192 Y CA 1.896 59.941 58.100 -0.091 0.000 1.135 192 Y CB -1.132 37.247 38.460 -0.134 0.000 0.970 192 Y HN 0.496 nan 8.280 nan 0.000 0.498 193 S N -0.155 115.643 115.700 0.163 0.000 2.368 193 S HA -0.134 4.346 4.470 0.017 0.000 0.224 193 S C 2.423 177.125 174.600 0.170 0.000 1.029 193 S CA 1.054 59.355 58.200 0.169 0.000 0.988 193 S CB -1.051 62.222 63.200 0.122 0.000 0.838 193 S HN 0.659 nan 8.310 nan 0.000 0.462 194 G N 1.619 110.494 108.800 0.125 0.000 2.480 194 G HA2 -0.167 3.804 3.960 0.017 0.000 0.216 194 G HA3 -0.167 3.804 3.960 0.017 0.000 0.216 194 G C 1.605 176.573 174.900 0.113 0.000 1.200 194 G CA 1.049 46.258 45.100 0.181 0.000 0.782 194 G HN 0.586 nan 8.290 nan 0.000 0.554 195 A N -0.010 122.847 122.820 0.061 0.000 1.978 195 A HA -0.000 4.330 4.320 0.017 0.000 0.220 195 A C 2.189 179.753 177.584 -0.033 0.000 1.170 195 A CA 1.806 53.838 52.037 -0.009 0.000 0.636 195 A CB -0.519 18.504 19.000 0.038 0.000 0.810 195 A HN 0.437 nan 8.150 nan 0.000 0.448 196 F N 0.575 120.460 119.950 -0.109 0.000 2.163 196 F HA -0.038 4.500 4.527 0.018 0.000 0.297 196 F C 2.087 177.794 175.800 -0.154 0.000 1.094 196 F CA 1.818 59.732 58.000 -0.144 0.000 1.290 196 F CB -0.327 38.592 39.000 -0.136 0.000 1.017 196 F HN 0.231 nan 8.300 nan 0.000 0.483 197 K N -0.213 120.046 120.400 -0.235 0.000 2.063 197 K HA -0.256 4.074 4.320 0.017 0.000 0.208 197 K C 2.477 178.851 176.600 -0.376 0.000 1.048 197 K CA 1.646 57.775 56.287 -0.263 0.000 0.928 197 K CB -0.901 31.629 32.500 0.050 0.000 0.713 197 K HN 0.470 nan 8.250 nan 0.000 0.442 198 c N 1.031 119.216 118.600 -0.692 0.000 2.403 198 c HA -0.115 4.465 4.570 0.017 0.000 0.279 198 c C 2.481 176.258 174.090 -0.521 0.000 1.269 198 c CA 0.885 56.510 56.329 -1.174 0.000 1.774 198 c CB -0.977 40.775 42.510 -1.263 0.000 1.993 198 c HN 0.651 nan 8.230 nan 0.000 0.496 199 L N 1.102 122.091 121.223 -0.391 0.000 2.095 199 L HA 0.111 4.461 4.340 0.017 0.000 0.204 199 L C 2.755 179.501 176.870 -0.206 0.000 1.080 199 L CA 1.709 56.402 54.840 -0.245 0.000 0.759 199 L CB -0.964 40.996 42.059 -0.166 0.000 0.914 199 L HN 0.247 nan 8.230 nan 0.000 0.439 200 R N -0.179 120.116 120.500 -0.342 0.000 2.081 200 R HA -0.135 4.215 4.340 0.017 0.000 0.235 200 R C 1.655 177.887 176.300 -0.113 0.000 1.131 200 R CA 1.544 57.511 56.100 -0.222 0.000 0.960 200 R CB -0.527 29.559 30.300 -0.357 0.000 0.856 200 R HN 0.416 nan 8.270 nan 0.000 0.436 201 D N -0.985 119.352 120.400 -0.105 0.000 2.350 201 D HA -0.026 4.624 4.640 0.017 0.000 0.216 201 D C 1.251 177.540 176.300 -0.019 0.000 0.968 201 D CA 1.301 55.289 54.000 -0.020 0.000 0.894 201 D CB 0.070 40.917 40.800 0.078 0.000 0.909 201 D HN 0.523 nan 8.370 nan 0.000 0.520 202 G N 0.161 108.929 108.800 -0.054 0.000 2.176 202 G HA2 -0.345 3.625 3.960 0.017 0.000 0.253 202 G HA3 -0.345 3.625 3.960 0.017 0.000 0.253 202 G C 1.310 176.193 174.900 -0.029 0.000 0.979 202 G CA 0.672 45.751 45.100 -0.036 0.000 0.641 202 G HN 0.516 nan 8.290 nan 0.000 0.530 203 A N -0.194 122.606 122.820 -0.033 0.000 1.978 203 A HA 0.479 4.810 4.320 0.017 0.000 0.220 203 A C 1.733 179.291 177.584 -0.043 0.000 1.170 203 A CA 2.356 54.391 52.037 -0.004 0.000 0.636 203 A CB -0.212 18.818 19.000 0.049 0.000 0.810 203 A HN 2.004 nan 8.150 nan 0.000 0.448 204 G N -2.350 106.390 108.800 -0.100 0.000 2.658 204 G HA2 0.480 4.450 3.960 0.017 0.000 0.292 204 G HA3 0.480 4.450 3.960 0.017 0.000 0.292 204 G C -0.683 174.166 174.900 -0.084 0.000 1.320 204 G CA 0.040 45.076 45.100 -0.106 0.000 0.933 204 G HN 0.081 nan 8.290 nan 0.000 0.476 205 D N -1.562 118.786 120.400 -0.086 0.000 2.388 205 D HA 0.232 4.882 4.640 0.017 0.000 0.208 205 D C 0.319 176.627 176.300 0.013 0.000 1.035 205 D CA 0.317 54.317 54.000 -0.000 0.000 0.875 205 D CB 1.517 42.298 40.800 -0.031 0.000 0.984 205 D HN 0.242 nan 8.370 nan 0.000 0.508 206 V N 0.277 120.090 119.914 -0.169 0.000 2.733 206 V HA 0.726 4.856 4.120 0.017 0.000 0.306 206 V C -1.674 174.083 176.094 -0.562 0.000 1.084 206 V CA -0.887 61.227 62.300 -0.310 0.000 0.905 206 V CB 1.581 33.179 31.823 -0.376 0.000 1.010 206 V HN 0.064 nan 8.190 nan 0.000 0.424 207 A N 6.124 128.656 122.820 -0.479 0.000 2.330 207 A HA 0.897 5.227 4.320 0.017 0.000 0.327 207 A C -1.264 176.019 177.584 -0.503 0.000 1.155 207 A CA -0.374 51.412 52.037 -0.418 0.000 0.803 207 A CB 0.909 19.842 19.000 -0.112 0.000 1.208 207 A HN 0.756 nan 8.150 nan 0.000 0.477 208 F N 3.364 123.258 119.950 -0.093 0.000 2.308 208 F HA 0.530 5.067 4.527 0.017 0.000 0.370 208 F C 0.485 176.327 175.800 0.070 0.000 1.100 208 F CA -0.494 57.492 58.000 -0.025 0.000 1.108 208 F CB 0.623 39.564 39.000 -0.098 0.000 1.293 208 F HN 0.580 nan 8.300 nan 0.000 0.478 209 I N -0.122 120.598 120.570 0.250 0.000 3.567 209 I HA 0.721 4.902 4.170 0.017 0.000 0.302 209 I C -0.619 175.636 176.117 0.231 0.000 1.158 209 I CA -1.785 59.685 61.300 0.282 0.000 1.027 209 I CB 1.995 40.092 38.000 0.161 0.000 1.363 209 I HN 0.326 nan 8.210 nan 0.000 0.480 210 R N 0.528 121.077 120.500 0.082 0.000 2.607 210 R HA 0.323 4.673 4.340 0.017 0.000 0.261 210 R C 0.821 177.024 176.300 -0.160 0.000 1.051 210 R CA -0.378 55.697 56.100 -0.041 0.000 1.110 210 R CB 0.757 30.818 30.300 -0.398 0.000 1.158 210 R HN 0.728 nan 8.270 nan 0.000 0.543 211 E N 1.226 121.330 120.200 -0.159 0.000 2.153 211 E HA -0.199 4.161 4.350 0.017 0.000 0.194 211 E C 1.167 177.578 176.600 -0.314 0.000 0.988 211 E CA 2.112 58.322 56.400 -0.317 0.000 0.811 211 E CB -0.351 28.882 29.700 -0.778 0.000 0.746 211 E HN 0.715 nan 8.360 nan 0.000 0.466 212 S N 0.292 115.780 115.700 -0.354 0.000 2.414 212 S HA -0.074 4.406 4.470 0.017 0.000 0.227 212 S C 2.015 176.474 174.600 -0.236 0.000 1.022 212 S CA 1.082 59.143 58.200 -0.232 0.000 0.958 212 S CB -0.818 62.156 63.200 -0.376 0.000 0.797 212 S HN 0.275 nan 8.310 nan 0.000 0.493 213 T N 3.016 117.330 114.554 -0.399 0.000 2.624 213 T HA -0.168 4.192 4.350 0.017 0.000 0.266 213 T C 1.810 176.119 174.700 -0.651 0.000 1.050 213 T CA 1.911 63.730 62.100 -0.469 0.000 1.163 213 T CB -1.020 67.570 68.868 -0.464 0.000 0.861 213 T HN 0.303 nan 8.240 nan 0.000 0.443 214 V N 0.495 119.902 119.914 -0.846 0.000 2.392 214 V HA -0.137 3.993 4.120 0.017 0.000 0.249 214 V C 2.107 177.799 176.094 -0.670 0.000 1.059 214 V CA 1.651 63.333 62.300 -1.029 0.000 1.051 214 V CB -0.814 30.420 31.823 -0.982 0.000 0.658 214 V HN 0.440 nan 8.190 nan 0.000 0.455 215 F N 0.147 119.913 119.950 -0.308 0.000 2.367 215 F HA 0.007 4.545 4.527 0.019 0.000 0.298 215 F C 2.318 178.015 175.800 -0.172 0.000 1.094 215 F CA 0.933 58.818 58.000 -0.192 0.000 1.409 215 F CB -0.310 38.589 39.000 -0.169 0.000 1.064 215 F HN 0.208 nan 8.300 nan 0.000 0.528 216 E N 0.086 120.250 120.200 -0.060 0.000 2.086 216 E HA -0.128 4.232 4.350 0.017 0.000 0.190 216 E C 1.222 177.790 176.600 -0.053 0.000 0.975 216 E CA 1.269 57.626 56.400 -0.072 0.000 0.813 216 E CB -0.115 29.508 29.700 -0.128 0.000 0.768 216 E HN 0.296 nan 8.360 nan 0.000 0.457 217 D N 0.072 120.425 120.400 -0.078 0.000 2.289 217 D HA 0.056 4.707 4.640 0.017 0.000 0.207 217 D C 0.102 176.434 176.300 0.054 0.000 0.966 217 D CA 0.597 54.613 54.000 0.027 0.000 0.868 217 D CB 0.377 41.271 40.800 0.157 0.000 0.943 217 D HN 0.022 nan 8.370 nan 0.000 0.514 218 L N 1.215 122.437 121.223 -0.000 0.000 2.295 218 L HA 0.303 4.654 4.340 0.017 0.000 0.281 218 L C -0.172 176.708 176.870 0.017 0.000 1.018 218 L CA -0.581 54.272 54.840 0.021 0.000 0.841 218 L CB 1.456 43.515 42.059 0.001 0.000 1.218 218 L HN -0.142 nan 8.230 nan 0.000 0.424 219 S N 0.978 116.697 115.700 0.032 0.000 2.921 219 S HA 0.495 4.976 4.470 0.017 0.000 0.244 219 S C -0.553 174.070 174.600 0.039 0.000 1.291 219 S CA -0.562 57.660 58.200 0.036 0.000 1.010 219 S CB 0.216 63.433 63.200 0.028 0.000 1.255 219 S HN 0.686 nan 8.310 nan 0.000 0.492 220 D N 0.872 121.299 120.400 0.046 0.000 2.795 220 D HA 0.075 4.725 4.640 0.017 0.000 0.123 220 D C 0.393 176.724 176.300 0.051 0.000 0.983 220 D CA -0.082 53.944 54.000 0.045 0.000 1.597 220 D CB 0.197 41.021 40.800 0.040 0.000 1.993 220 D HN 0.212 nan 8.370 nan 0.000 0.797 221 E N 1.466 121.700 120.200 0.056 0.000 2.236 221 E HA -0.248 4.113 4.350 0.017 0.000 0.205 221 E C 2.090 178.720 176.600 0.050 0.000 1.028 221 E CA 1.822 58.258 56.400 0.060 0.000 0.827 221 E CB -0.058 29.678 29.700 0.060 0.000 0.735 221 E HN 0.552 nan 8.360 nan 0.000 0.470 222 A N 0.993 123.838 122.820 0.042 0.000 1.892 222 A HA -0.315 4.015 4.320 0.017 0.000 0.218 222 A C 2.032 179.645 177.584 0.048 0.000 1.188 222 A CA 1.994 54.052 52.037 0.035 0.000 0.631 222 A CB -0.518 18.499 19.000 0.028 0.000 0.822 222 A HN 0.306 nan 8.150 nan 0.000 0.447 223 E N -0.657 119.586 120.200 0.072 0.000 2.072 223 E HA -0.157 4.203 4.350 0.017 0.000 0.190 223 E C 2.283 179.014 176.600 0.217 0.000 0.982 223 E CA 0.941 57.418 56.400 0.128 0.000 0.803 223 E CB -0.221 29.562 29.700 0.138 0.000 0.755 223 E HN 0.555 nan 8.360 nan 0.000 0.453 224 R N 1.133 121.716 120.500 0.139 0.000 2.139 224 R HA -0.145 4.206 4.340 0.017 0.000 0.243 224 R C 1.724 178.120 176.300 0.161 0.000 1.145 224 R CA 1.286 57.454 56.100 0.112 0.000 0.976 224 R CB -0.211 30.057 30.300 -0.053 0.000 0.866 224 R HN 0.200 nan 8.270 nan 0.000 0.449 225 D N 0.739 121.193 120.400 0.089 0.000 2.350 225 D HA -0.116 4.534 4.640 0.017 0.000 0.216 225 D C 0.772 177.064 176.300 -0.014 0.000 0.968 225 D CA 0.897 54.919 54.000 0.038 0.000 0.894 225 D CB 0.098 40.908 40.800 0.017 0.000 0.909 225 D HN 0.437 nan 8.370 nan 0.000 0.520 226 E N -0.602 119.570 120.200 -0.047 0.000 2.476 226 E HA 0.002 4.363 4.350 0.017 0.000 0.191 226 E C -0.428 175.797 176.600 -0.624 0.000 1.064 226 E CA 0.072 56.281 56.400 -0.319 0.000 0.866 226 E CB 0.378 29.832 29.700 -0.409 0.000 0.952 226 E HN 0.294 nan 8.360 nan 0.000 0.492 227 Y N 0.000 120.282 120.300 -0.030 0.000 2.536 227 Y HA 0.433 4.993 4.550 0.017 0.000 0.347 227 Y C 0.258 176.132 175.900 -0.044 0.000 1.000 227 Y CA -0.967 57.116 58.100 -0.028 0.000 1.051 227 Y CB 1.800 40.259 38.460 -0.001 0.000 1.259 227 Y HN -0.206 nan 8.280 nan 0.000 0.468 228 E N 1.185 121.451 120.200 0.108 0.000 2.433 228 E HA 0.646 5.006 4.350 0.017 0.000 0.273 228 E C -1.678 174.956 176.600 0.055 0.000 0.950 228 E CA -1.000 55.425 56.400 0.042 0.000 0.796 228 E CB 2.807 32.493 29.700 -0.024 0.000 1.330 228 E HN 0.423 nan 8.360 nan 0.000 0.455 229 L N 1.732 122.982 121.223 0.045 0.000 2.346 229 L HA 0.472 4.822 4.340 0.017 0.000 0.274 229 L C -0.738 176.167 176.870 0.059 0.000 1.007 229 L CA -0.827 54.052 54.840 0.065 0.000 0.818 229 L CB 1.149 43.261 42.059 0.087 0.000 1.284 229 L HN 0.304 nan 8.230 nan 0.000 0.424 230 L N 2.565 123.842 121.223 0.089 0.000 2.260 230 L HA 0.337 4.688 4.340 0.017 0.000 0.289 230 L C -0.467 176.467 176.870 0.106 0.000 1.057 230 L CA -0.430 54.472 54.840 0.103 0.000 0.811 230 L CB 0.894 43.054 42.059 0.167 0.000 1.184 230 L HN 0.669 nan 8.230 nan 0.000 0.429 231 c N 4.062 122.705 118.600 0.070 0.000 2.405 231 c HA 0.274 4.855 4.570 0.017 0.000 0.365 231 c C -0.419 173.705 174.090 0.057 0.000 1.233 231 c CA -1.159 55.198 56.329 0.046 0.000 2.230 231 c CB 0.878 43.394 42.510 0.010 0.000 2.443 231 c HN 0.624 nan 8.230 nan 0.000 0.556 232 P HA -0.131 nan 4.420 nan 0.000 0.226 232 P C 0.476 177.808 177.300 0.053 0.000 1.146 232 P CA 1.595 64.728 63.100 0.055 0.000 0.773 232 P CB -0.061 31.652 31.700 0.022 0.000 0.772 233 D N -0.861 119.558 120.400 0.032 0.000 2.434 233 D HA -0.032 4.619 4.640 0.017 0.000 0.232 233 D C -0.062 176.264 176.300 0.043 0.000 1.166 233 D CA -0.798 53.220 54.000 0.031 0.000 0.830 233 D CB -1.377 39.428 40.800 0.010 0.000 0.960 233 D HN -0.148 nan 8.370 nan 0.000 0.497 234 N N 0.352 119.090 118.700 0.063 0.000 2.725 234 N HA -0.171 4.579 4.740 0.017 0.000 0.251 234 N C -0.614 174.922 175.510 0.044 0.000 1.031 234 N CA 1.557 54.648 53.050 0.068 0.000 0.720 234 N CB -1.917 36.614 38.487 0.075 0.000 0.930 234 N HN 0.722 nan 8.380 nan 0.000 0.543 235 T N -3.501 111.073 114.554 0.033 0.000 2.883 235 T HA 0.738 5.098 4.350 0.017 0.000 0.296 235 T C 0.018 174.722 174.700 0.007 0.000 1.117 235 T CA -1.058 61.049 62.100 0.012 0.000 1.006 235 T CB 2.534 71.404 68.868 0.004 0.000 1.191 235 T HN 0.176 nan 8.240 nan 0.000 0.508 236 R N 0.429 120.921 120.500 -0.013 0.000 2.720 236 R HA 0.854 5.205 4.340 0.017 0.000 0.272 236 R C -0.573 175.718 176.300 -0.014 0.000 0.991 236 R CA -1.031 55.057 56.100 -0.020 0.000 1.010 236 R CB 1.496 31.762 30.300 -0.057 0.000 1.141 236 R HN 0.654 nan 8.270 nan 0.000 0.494 237 K N 0.784 121.181 120.400 -0.005 0.000 2.610 237 K HA 0.283 4.614 4.320 0.017 0.000 0.278 237 K C -2.875 173.732 176.600 0.013 0.000 0.964 237 K CA -1.893 54.393 56.287 -0.002 0.000 0.859 237 K CB 2.348 34.846 32.500 -0.004 0.000 1.434 237 K HN 0.280 nan 8.250 nan 0.000 0.410 238 P HA -0.115 nan 4.420 nan 0.000 0.264 238 P C 0.832 178.171 177.300 0.064 0.000 1.179 238 P CA -0.103 63.016 63.100 0.032 0.000 0.763 238 P CB 0.450 32.167 31.700 0.028 0.000 0.806 239 V N 0.387 120.339 119.914 0.064 0.000 2.982 239 V HA -0.201 3.929 4.120 0.017 0.000 0.265 239 V C 1.108 177.380 176.094 0.296 0.000 1.122 239 V CA 2.106 64.453 62.300 0.077 0.000 1.143 239 V CB -1.214 30.528 31.823 -0.135 0.000 0.726 239 V HN 0.571 nan 8.190 nan 0.000 0.507 240 D N -0.758 119.826 120.400 0.308 0.000 2.339 240 D HA 0.008 4.659 4.640 0.017 0.000 0.217 240 D C 1.182 177.466 176.300 -0.025 0.000 1.050 240 D CA -0.098 54.142 54.000 0.400 0.000 0.856 240 D CB 0.172 41.160 40.800 0.312 0.000 0.922 240 D HN 0.374 nan 8.370 nan 0.000 0.518 241 K N 0.524 120.901 120.400 -0.038 0.000 2.500 241 K HA 0.166 4.497 4.320 0.017 0.000 0.206 241 K C 0.959 177.418 176.600 -0.235 0.000 1.034 241 K CA -0.447 55.720 56.287 -0.199 0.000 1.179 241 K CB -0.801 31.647 32.500 -0.086 0.000 0.884 241 K HN 0.207 nan 8.250 nan 0.000 0.493 242 F N -0.315 119.610 119.950 -0.041 0.000 2.154 242 F HA -0.184 4.353 4.527 0.016 0.000 0.301 242 F C 1.428 177.129 175.800 -0.164 0.000 1.087 242 F CA 0.896 58.846 58.000 -0.083 0.000 1.274 242 F CB -0.321 38.605 39.000 -0.124 0.000 1.009 242 F HN -0.142 nan 8.300 nan 0.000 0.485 243 K N 0.653 120.567 120.400 -0.810 0.000 2.160 243 K HA -0.152 4.178 4.320 0.017 0.000 0.206 243 K C 1.042 177.610 176.600 -0.053 0.000 1.047 243 K CA 1.624 57.628 56.287 -0.471 0.000 0.930 243 K CB -0.587 31.616 32.500 -0.495 0.000 0.720 243 K HN 0.498 nan 8.250 nan 0.000 0.450 244 D N -1.448 118.883 120.400 -0.114 0.000 2.398 244 D HA 0.009 4.660 4.640 0.017 0.000 0.210 244 D C 0.003 176.250 176.300 -0.088 0.000 1.094 244 D CA 0.092 54.048 54.000 -0.073 0.000 0.839 244 D CB 0.395 41.142 40.800 -0.089 0.000 0.963 244 D HN 0.009 nan 8.370 nan 0.000 0.506 245 c N 3.089 121.663 118.600 -0.042 0.000 3.452 245 c HA 0.269 4.849 4.570 0.017 0.000 0.251 245 c C -0.781 173.357 174.090 0.080 0.000 1.160 245 c CA -0.483 55.828 56.329 -0.031 0.000 1.328 245 c CB -0.896 41.620 42.510 0.010 0.000 1.819 245 c HN 0.374 nan 8.230 nan 0.000 0.543 246 H N 1.962 121.098 119.070 0.111 0.000 2.985 246 H HA 0.435 5.002 4.556 0.017 0.000 0.360 246 H C -0.185 175.233 175.328 0.149 0.000 1.221 246 H CA -0.884 55.269 56.048 0.174 0.000 1.121 246 H CB 0.982 30.919 29.762 0.292 0.000 1.854 246 H HN 0.339 nan 8.280 nan 0.000 0.551 247 L N 0.210 121.601 121.223 0.281 0.000 2.375 247 L HA 0.392 4.743 4.340 0.017 0.000 0.215 247 L C 0.724 177.715 176.870 0.202 0.000 1.108 247 L CA 0.914 55.858 54.840 0.174 0.000 0.830 247 L CB 0.087 42.235 42.059 0.147 0.000 0.959 247 L HN 0.784 nan 8.230 nan 0.000 0.457 248 A N -0.180 122.849 122.820 0.349 0.000 2.586 248 A HA 0.423 4.753 4.320 0.017 0.000 0.296 248 A C -1.104 176.490 177.584 0.017 0.000 1.040 248 A CA -0.673 51.489 52.037 0.209 0.000 0.701 248 A CB 0.943 19.943 19.000 0.001 0.000 1.277 248 A HN 0.035 nan 8.150 nan 0.000 0.413 249 R N 0.791 121.205 120.500 -0.143 0.000 2.297 249 R HA 0.633 4.983 4.340 0.017 0.000 0.308 249 R C -0.515 175.523 176.300 -0.437 0.000 1.029 249 R CA -0.095 55.722 56.100 -0.472 0.000 0.929 249 R CB 1.036 31.065 30.300 -0.452 0.000 1.046 249 R HN 1.247 nan 8.270 nan 0.000 0.461 250 V N 1.718 121.286 119.914 -0.577 0.000 2.962 250 V HA 0.656 4.787 4.120 0.017 0.000 0.313 250 V C -2.609 173.235 176.094 -0.418 0.000 1.099 250 V CA -2.649 59.315 62.300 -0.560 0.000 0.971 250 V CB 1.964 33.331 31.823 -0.760 0.000 1.028 250 V HN 0.720 nan 8.190 nan 0.000 0.430 251 P HA 0.163 nan 4.420 nan 0.000 0.271 251 P C 0.254 177.714 177.300 0.268 0.000 1.216 251 P CA 0.408 63.479 63.100 -0.048 0.000 0.776 251 P CB 1.058 32.637 31.700 -0.202 0.000 0.881 252 S N 2.807 118.731 115.700 0.373 0.000 2.587 252 S HA 0.058 4.538 4.470 0.017 0.000 0.260 252 S C 0.439 175.487 174.600 0.746 0.000 1.353 252 S CA -0.267 58.305 58.200 0.620 0.000 0.995 252 S CB -0.421 62.801 63.200 0.038 0.000 0.912 252 S HN 0.494 nan 8.310 nan 0.000 0.568 253 H N 0.106 119.529 119.070 0.587 0.000 2.822 253 H HA 0.476 5.042 4.556 0.018 0.000 0.373 253 H C 0.342 175.932 175.328 0.435 0.000 1.223 253 H CA 0.094 56.441 56.048 0.497 0.000 1.436 253 H CB 0.453 30.483 29.762 0.447 0.000 1.439 253 H HN 0.908 nan 8.280 nan 0.000 0.618 254 A N 1.536 124.636 122.820 0.467 0.000 2.547 254 A HA 0.369 4.700 4.320 0.017 0.000 0.297 254 A C -0.887 176.856 177.584 0.265 0.000 1.056 254 A CA -0.691 51.537 52.037 0.317 0.000 0.688 254 A CB 1.173 20.164 19.000 -0.014 0.000 1.282 254 A HN 0.430 nan 8.150 nan 0.000 0.400 255 V N 2.243 122.356 119.914 0.332 0.000 2.572 255 V HA 0.379 4.509 4.120 0.017 0.000 0.291 255 V C 0.563 176.698 176.094 0.067 0.000 1.039 255 V CA 0.305 62.763 62.300 0.263 0.000 1.055 255 V CB 0.888 32.952 31.823 0.401 0.000 0.969 255 V HN 1.114 nan 8.190 nan 0.000 0.482 256 V N 2.700 122.595 119.914 -0.031 0.000 2.881 256 V HA 1.082 5.213 4.120 0.017 0.000 0.316 256 V C -0.125 175.904 176.094 -0.109 0.000 1.070 256 V CA -0.415 61.843 62.300 -0.069 0.000 0.976 256 V CB 1.654 33.441 31.823 -0.060 0.000 1.038 256 V HN 1.160 nan 8.190 nan 0.000 0.446 257 A N 2.598 125.368 122.820 -0.083 0.000 2.602 257 A HA 0.798 5.128 4.320 0.017 0.000 0.290 257 A C -0.309 177.242 177.584 -0.054 0.000 1.114 257 A CA -1.218 50.771 52.037 -0.081 0.000 0.683 257 A CB 1.372 20.336 19.000 -0.061 0.000 1.281 257 A HN 0.929 nan 8.150 nan 0.000 0.416 258 R N 0.046 120.520 120.500 -0.045 0.000 2.784 258 R HA 0.299 4.650 4.340 0.017 0.000 0.266 258 R C 0.506 176.790 176.300 -0.026 0.000 1.044 258 R CA 0.417 56.502 56.100 -0.025 0.000 1.151 258 R CB 0.345 30.633 30.300 -0.020 0.000 1.037 258 R HN 0.667 nan 8.270 nan 0.000 0.478 259 S N 0.275 115.962 115.700 -0.021 0.000 2.503 259 S HA -0.012 4.469 4.470 0.017 0.000 0.215 259 S C 1.734 176.321 174.600 -0.022 0.000 1.003 259 S CA -0.073 58.112 58.200 -0.026 0.000 0.910 259 S CB 0.377 63.561 63.200 -0.027 0.000 0.790 259 S HN 0.352 nan 8.310 nan 0.000 0.514 260 V N 2.305 122.208 119.914 -0.018 0.000 2.238 260 V HA -0.016 4.114 4.120 0.017 0.000 0.235 260 V C 0.242 176.328 176.094 -0.014 0.000 1.037 260 V CA 1.196 63.486 62.300 -0.016 0.000 0.991 260 V CB -0.526 31.289 31.823 -0.013 0.000 0.638 260 V HN 0.370 nan 8.190 nan 0.000 0.457 261 N N -0.111 118.581 118.700 -0.013 0.000 2.750 261 N HA 0.417 5.168 4.740 0.017 0.000 0.253 261 N C 0.514 176.017 175.510 -0.011 0.000 1.408 261 N CA 0.453 53.497 53.050 -0.010 0.000 0.780 261 N CB 1.146 39.629 38.487 -0.007 0.000 1.191 261 N HN 0.323 nan 8.380 nan 0.000 0.511 262 G N 0.468 109.260 108.800 -0.013 0.000 2.813 262 G HA2 -0.098 3.873 3.960 0.017 0.000 0.209 262 G HA3 -0.098 3.873 3.960 0.017 0.000 0.209 262 G C 0.346 175.242 174.900 -0.006 0.000 1.150 262 G CA -0.126 44.964 45.100 -0.017 0.000 0.785 262 G HN 0.447 nan 8.290 nan 0.000 0.535 263 K N -0.339 120.065 120.400 0.006 0.000 3.125 263 K HA -0.204 4.126 4.320 0.017 0.000 0.268 263 K C 1.057 177.684 176.600 0.044 0.000 1.078 263 K CA 0.650 56.951 56.287 0.022 0.000 0.775 263 K CB -1.184 31.328 32.500 0.020 0.000 1.253 263 K HN 0.420 nan 8.250 nan 0.000 0.486 264 E N 0.983 121.206 120.200 0.039 0.000 2.086 264 E HA -0.228 4.133 4.350 0.017 0.000 0.200 264 E C 1.392 178.068 176.600 0.127 0.000 1.012 264 E CA 1.921 58.359 56.400 0.065 0.000 0.812 264 E CB -0.034 29.680 29.700 0.024 0.000 0.743 264 E HN 0.346 nan 8.360 nan 0.000 0.453 265 D N 0.317 120.781 120.400 0.106 0.000 2.116 265 D HA -0.202 4.448 4.640 0.017 0.000 0.193 265 D C 1.923 178.312 176.300 0.148 0.000 0.998 265 D CA 1.725 55.810 54.000 0.142 0.000 0.836 265 D CB -0.535 40.321 40.800 0.092 0.000 0.951 265 D HN 0.250 nan 8.370 nan 0.000 0.449 266 A N 0.812 123.693 122.820 0.101 0.000 1.865 266 A HA -0.175 4.155 4.320 0.017 0.000 0.217 266 A C 2.452 180.103 177.584 0.111 0.000 1.191 266 A CA 1.302 53.388 52.037 0.082 0.000 0.623 266 A CB -0.876 18.158 19.000 0.057 0.000 0.826 266 A HN 0.215 nan 8.150 nan 0.000 0.444 267 I N -1.835 118.823 120.570 0.148 0.000 2.127 267 I HA -0.319 3.862 4.170 0.017 0.000 0.241 267 I C 2.571 178.823 176.117 0.225 0.000 1.075 267 I CA 1.830 63.256 61.300 0.210 0.000 1.334 267 I CB -0.467 37.654 38.000 0.202 0.000 1.040 267 I HN 0.721 nan 8.210 nan 0.000 0.405 268 W N 2.260 123.592 121.300 0.053 0.000 2.333 268 W HA -0.322 4.347 4.660 0.016 0.000 0.316 268 W C 2.463 179.007 176.519 0.041 0.000 1.215 268 W CA 2.056 59.424 57.345 0.038 0.000 1.278 268 W CB -0.368 29.113 29.460 0.035 0.000 1.154 268 W HN 0.209 nan 8.180 nan 0.000 0.486 269 N N 1.047 119.712 118.700 -0.059 0.000 2.094 269 N HA -0.258 4.493 4.740 0.017 0.000 0.191 269 N C 1.850 177.261 175.510 -0.166 0.000 1.023 269 N CA 2.264 55.219 53.050 -0.159 0.000 0.857 269 N CB -0.882 37.596 38.487 -0.014 0.000 1.013 269 N HN 0.182 nan 8.380 nan 0.000 0.426 270 L N 0.483 121.668 121.223 -0.064 0.000 2.017 270 L HA -0.029 4.321 4.340 0.017 0.000 0.208 270 L C 1.885 178.733 176.870 -0.037 0.000 1.073 270 L CA 1.592 56.422 54.840 -0.017 0.000 0.745 270 L CB -0.805 41.282 42.059 0.046 0.000 0.894 270 L HN 0.287 nan 8.230 nan 0.000 0.432 271 L N -0.820 120.309 121.223 -0.155 0.000 2.093 271 L HA -0.152 4.198 4.340 0.017 0.000 0.208 271 L C 2.836 179.460 176.870 -0.411 0.000 1.085 271 L CA 1.143 55.761 54.840 -0.370 0.000 0.755 271 L CB -0.698 40.965 42.059 -0.659 0.000 0.904 271 L HN 0.316 nan 8.230 nan 0.000 0.435 272 R N 0.119 120.222 120.500 -0.661 0.000 2.083 272 R HA -0.170 4.180 4.340 0.017 0.000 0.237 272 R C 2.351 178.496 176.300 -0.257 0.000 1.137 272 R CA 1.637 57.365 56.100 -0.620 0.000 0.951 272 R CB -0.098 29.725 30.300 -0.796 0.000 0.851 272 R HN 0.485 nan 8.270 nan 0.000 0.434 273 Q N -0.388 119.300 119.800 -0.187 0.000 2.016 273 Q HA -0.078 4.272 4.340 0.017 0.000 0.200 273 Q C 2.141 178.105 176.000 -0.060 0.000 0.978 273 Q CA 1.383 57.125 55.803 -0.102 0.000 0.833 273 Q CB -0.294 28.407 28.738 -0.062 0.000 0.895 273 Q HN 0.349 nan 8.270 nan 0.000 0.427 274 A N 1.427 124.279 122.820 0.053 0.000 1.986 274 A HA -0.274 4.056 4.320 0.017 0.000 0.220 274 A C 2.060 179.671 177.584 0.045 0.000 1.171 274 A CA 1.840 54.004 52.037 0.212 0.000 0.640 274 A CB -0.606 18.626 19.000 0.386 0.000 0.811 274 A HN 0.430 nan 8.150 nan 0.000 0.451 275 Q N -0.948 118.860 119.800 0.013 0.000 2.123 275 Q HA -0.173 4.177 4.340 0.017 0.000 0.199 275 Q C 2.083 178.070 176.000 -0.022 0.000 0.966 275 Q CA 1.558 57.388 55.803 0.046 0.000 0.845 275 Q CB -0.084 28.749 28.738 0.158 0.000 0.907 275 Q HN 0.832 nan 8.270 nan 0.000 0.439 276 E N -0.253 119.904 120.200 -0.071 0.000 2.076 276 E HA -0.158 4.203 4.350 0.017 0.000 0.190 276 E C 1.634 178.123 176.600 -0.184 0.000 0.979 276 E CA 0.832 57.173 56.400 -0.099 0.000 0.807 276 E CB 0.287 29.931 29.700 -0.093 0.000 0.761 276 E HN 0.086 nan 8.360 nan 0.000 0.454 277 K N -0.362 119.836 120.400 -0.336 0.000 2.044 277 K HA -0.039 4.291 4.320 0.017 0.000 0.204 277 K C 0.955 177.122 176.600 -0.723 0.000 1.049 277 K CA 1.105 56.999 56.287 -0.655 0.000 0.945 277 K CB 0.053 31.885 32.500 -1.113 0.000 0.724 277 K HN 0.118 nan 8.250 nan 0.000 0.440 278 F N -0.475 119.461 119.950 -0.025 0.000 2.735 278 F HA 0.396 4.934 4.527 0.018 0.000 0.308 278 F C 1.135 176.796 175.800 -0.231 0.000 1.112 278 F CA -0.939 56.997 58.000 -0.108 0.000 1.235 278 F CB -0.283 38.673 39.000 -0.073 0.000 1.027 278 F HN -0.098 nan 8.300 nan 0.000 0.528 279 G N 0.276 109.041 108.800 -0.060 0.000 2.527 279 G HA2 -0.008 3.962 3.960 0.017 0.000 0.279 279 G HA3 -0.008 3.962 3.960 0.017 0.000 0.279 279 G C 0.026 174.940 174.900 0.024 0.000 1.374 279 G CA -0.598 44.484 45.100 -0.031 0.000 1.053 279 G HN 0.043 nan 8.290 nan 0.000 0.539 280 K N 0.849 121.327 120.400 0.130 0.000 2.405 280 K HA -0.090 4.240 4.320 0.017 0.000 0.273 280 K C 0.158 176.767 176.600 0.015 0.000 1.116 280 K CA 0.746 57.078 56.287 0.076 0.000 1.155 280 K CB -0.343 32.175 32.500 0.030 0.000 0.858 280 K HN 0.588 nan 8.250 nan 0.000 0.477 281 D N 3.087 123.487 120.400 0.000 0.000 2.701 281 D HA -0.182 4.468 4.640 0.017 0.000 0.235 281 D C 0.161 176.457 176.300 -0.006 0.000 1.155 281 D CA 0.719 54.715 54.000 -0.008 0.000 0.649 281 D CB 0.170 40.964 40.800 -0.010 0.000 1.050 281 D HN 0.584 nan 8.370 nan 0.000 0.425 282 K N -0.441 119.955 120.400 -0.006 0.000 2.183 282 K HA 0.113 4.444 4.320 0.017 0.000 0.218 282 K C 0.919 177.526 176.600 0.011 0.000 1.025 282 K CA 0.158 56.438 56.287 -0.012 0.000 0.944 282 K CB -0.395 32.081 32.500 -0.039 0.000 0.936 282 K HN 0.132 nan 8.250 nan 0.000 0.460 283 S N 2.102 117.836 115.700 0.057 0.000 2.525 283 S HA 0.271 4.752 4.470 0.017 0.000 0.290 283 S C -1.919 172.744 174.600 0.106 0.000 1.152 283 S CA -1.725 56.547 58.200 0.120 0.000 1.072 283 S CB 1.296 64.670 63.200 0.291 0.000 1.027 283 S HN -0.005 nan 8.310 nan 0.000 0.500 284 P HA 0.040 nan 4.420 nan 0.000 0.227 284 P C 0.581 177.927 177.300 0.078 0.000 1.161 284 P CA 0.523 63.659 63.100 0.060 0.000 0.788 284 P CB 0.281 32.010 31.700 0.047 0.000 0.822 285 K N -0.552 119.923 120.400 0.125 0.000 1.964 285 K HA -0.036 4.294 4.320 0.017 0.000 0.218 285 K C 1.011 177.703 176.600 0.152 0.000 1.043 285 K CA 0.981 57.348 56.287 0.133 0.000 0.966 285 K CB -0.530 32.072 32.500 0.170 0.000 0.739 285 K HN 0.118 nan 8.250 nan 0.000 0.443 286 F N 1.188 121.110 119.950 -0.047 0.000 2.523 286 F HA 0.257 4.794 4.527 0.018 0.000 0.329 286 F C -1.319 174.428 175.800 -0.088 0.000 1.061 286 F CA -0.994 56.905 58.000 -0.167 0.000 0.967 286 F CB 1.563 40.282 39.000 -0.469 0.000 1.218 286 F HN -0.000 nan 8.300 nan 0.000 0.480 287 Q N 5.801 124.916 119.800 -1.142 0.000 2.414 287 Q HA 0.225 4.575 4.340 0.017 0.000 0.256 287 Q C 0.202 175.442 176.000 -1.268 0.000 0.974 287 Q CA -0.570 54.709 55.803 -0.873 0.000 0.723 287 Q CB 2.335 30.843 28.738 -0.384 0.000 1.281 287 Q HN 0.800 nan 8.270 nan 0.000 0.470 288 L N 1.751 122.237 121.223 -1.229 0.000 2.043 288 L HA -0.138 4.212 4.340 0.017 0.000 0.212 288 L C 0.693 177.048 176.870 -0.858 0.000 1.075 288 L CA 2.144 56.283 54.840 -1.168 0.000 0.752 288 L CB 0.033 41.336 42.059 -1.261 0.000 0.891 288 L HN 0.603 nan 8.230 nan 0.000 0.432 289 F N -0.612 119.155 119.950 -0.304 0.000 2.837 289 F HA 0.503 5.041 4.527 0.018 0.000 0.298 289 F C 0.944 176.657 175.800 -0.144 0.000 1.161 289 F CA -0.255 57.640 58.000 -0.176 0.000 1.353 289 F CB -0.496 38.391 39.000 -0.188 0.000 0.951 289 F HN -0.004 nan 8.300 nan 0.000 0.508 290 G N -0.835 107.918 108.800 -0.079 0.000 2.533 290 G HA2 0.643 4.614 3.960 0.017 0.000 0.304 290 G HA3 0.643 4.614 3.960 0.017 0.000 0.304 290 G C -1.096 173.776 174.900 -0.048 0.000 1.263 290 G CA -0.630 44.436 45.100 -0.057 0.000 0.964 290 G HN 0.028 nan 8.290 nan 0.000 0.479 291 S N 0.326 116.020 115.700 -0.009 0.000 2.595 291 S HA 0.704 5.184 4.470 0.017 0.000 0.281 291 S C -2.360 172.252 174.600 0.020 0.000 1.117 291 S CA -0.613 57.596 58.200 0.016 0.000 0.873 291 S CB 2.036 65.257 63.200 0.036 0.000 1.108 291 S HN 0.525 nan 8.310 nan 0.000 0.477 292 P HA 0.158 nan 4.420 nan 0.000 0.275 292 P C 0.529 177.845 177.300 0.027 0.000 1.262 292 P CA -0.030 63.089 63.100 0.031 0.000 0.834 292 P CB 0.276 31.999 31.700 0.039 0.000 1.098 293 S N -1.013 114.702 115.700 0.026 0.000 2.428 293 S HA 0.003 4.483 4.470 0.017 0.000 0.230 293 S C 1.692 176.309 174.600 0.027 0.000 1.014 293 S CA 1.233 59.447 58.200 0.024 0.000 0.957 293 S CB -0.616 62.597 63.200 0.021 0.000 0.784 293 S HN 0.716 nan 8.310 nan 0.000 0.499 294 G N 0.358 109.175 108.800 0.029 0.000 3.277 294 G HA2 0.218 4.189 3.960 0.017 0.000 0.243 294 G HA3 0.218 4.189 3.960 0.017 0.000 0.243 294 G C 0.218 175.141 174.900 0.038 0.000 1.107 294 G CA -0.214 44.905 45.100 0.031 0.000 0.771 294 G HN 0.217 nan 8.290 nan 0.000 0.544 295 Q N -0.090 119.734 119.800 0.041 0.000 2.445 295 Q HA 0.694 5.045 4.340 0.017 0.000 0.281 295 Q C -0.858 175.172 176.000 0.051 0.000 1.101 295 Q CA -0.409 55.424 55.803 0.049 0.000 0.833 295 Q CB 2.268 31.036 28.738 0.049 0.000 1.416 295 Q HN 0.081 nan 8.270 nan 0.000 0.451 296 K N 0.632 121.069 120.400 0.061 0.000 2.572 296 K HA 0.168 4.498 4.320 0.017 0.000 0.263 296 K C -1.589 175.056 176.600 0.074 0.000 0.932 296 K CA -0.553 55.770 56.287 0.060 0.000 0.838 296 K CB 1.504 34.039 32.500 0.059 0.000 1.366 296 K HN 0.483 nan 8.250 nan 0.000 0.425 297 D N 1.723 122.170 120.400 0.080 0.000 2.689 297 D HA -0.198 4.453 4.640 0.017 0.000 0.237 297 D C -0.670 175.696 176.300 0.109 0.000 1.148 297 D CA 0.950 55.017 54.000 0.112 0.000 0.656 297 D CB -1.098 39.779 40.800 0.129 0.000 1.050 297 D HN 0.353 nan 8.370 nan 0.000 0.426 298 L N 0.362 121.637 121.223 0.087 0.000 2.315 298 L HA 0.265 4.615 4.340 0.017 0.000 0.283 298 L C 2.004 178.887 176.870 0.021 0.000 1.089 298 L CA -0.449 54.427 54.840 0.060 0.000 0.833 298 L CB 0.549 42.641 42.059 0.056 0.000 1.170 298 L HN 0.219 nan 8.230 nan 0.000 0.442 299 L N 1.388 122.588 121.223 -0.039 0.000 3.271 299 L HA -0.333 4.017 4.340 0.017 0.000 0.385 299 L C -0.287 176.266 176.870 -0.528 0.000 0.696 299 L CA 1.397 56.068 54.840 -0.281 0.000 3.118 299 L CB -1.020 40.768 42.059 -0.451 0.000 0.639 299 L HN 0.431 nan 8.230 nan 0.000 0.752 300 F N -1.037 119.035 119.950 0.203 0.000 2.664 300 F HA 0.580 5.118 4.527 0.018 0.000 0.317 300 F C 0.316 176.266 175.800 0.249 0.000 1.108 300 F CA -0.996 57.191 58.000 0.312 0.000 0.957 300 F CB 0.888 40.127 39.000 0.398 0.000 1.365 300 F HN -0.294 nan 8.300 nan 0.000 0.475 301 K N 1.306 121.967 120.400 0.434 0.000 2.350 301 K HA 0.158 4.488 4.320 0.017 0.000 0.279 301 K C -0.930 175.741 176.600 0.119 0.000 1.027 301 K CA -0.035 56.355 56.287 0.172 0.000 0.969 301 K CB 0.111 32.593 32.500 -0.031 0.000 0.954 301 K HN 0.362 nan 8.250 nan 0.000 0.474 302 D N 2.356 122.781 120.400 0.043 0.000 2.424 302 D HA 0.050 4.700 4.640 0.017 0.000 0.244 302 D C 0.000 176.257 176.300 -0.072 0.000 1.134 302 D CA 0.634 54.649 54.000 0.024 0.000 0.881 302 D CB 0.707 41.507 40.800 0.000 0.000 1.191 302 D HN 0.656 nan 8.370 nan 0.000 0.445 303 S N -0.953 114.720 115.700 -0.046 0.000 3.018 303 S HA -0.183 4.297 4.470 0.017 0.000 0.274 303 S C 0.429 174.887 174.600 -0.236 0.000 1.300 303 S CA 0.671 58.798 58.200 -0.122 0.000 1.179 303 S CB -1.366 61.748 63.200 -0.143 0.000 1.427 303 S HN 0.804 nan 8.310 nan 0.000 0.668 304 A N 1.036 123.637 122.820 -0.365 0.000 2.425 304 A HA 0.629 4.959 4.320 0.017 0.000 0.242 304 A C 1.268 178.269 177.584 -0.971 0.000 1.077 304 A CA 0.329 52.017 52.037 -0.582 0.000 0.781 304 A CB 0.014 18.563 19.000 -0.751 0.000 1.020 304 A HN 0.988 nan 8.150 nan 0.000 0.494 305 I N -1.429 118.701 120.570 -0.734 0.000 4.018 305 I HA 0.569 4.749 4.170 0.017 0.000 0.337 305 I C 0.600 176.428 176.117 -0.482 0.000 1.327 305 I CA 0.379 61.366 61.300 -0.521 0.000 1.100 305 I CB -0.143 37.701 38.000 -0.260 0.000 1.025 305 I HN 0.813 nan 8.210 nan 0.000 0.396 306 G N 0.929 109.254 108.800 -0.791 0.000 2.343 306 G HA2 0.311 4.281 3.960 0.017 0.000 0.289 306 G HA3 0.311 4.281 3.960 0.017 0.000 0.289 306 G C -1.691 172.839 174.900 -0.616 0.000 1.295 306 G CA -0.827 44.005 45.100 -0.446 0.000 0.869 306 G HN 0.072 nan 8.290 nan 0.000 0.522 307 F N -0.031 120.000 119.950 0.136 0.000 2.598 307 F HA 0.830 5.367 4.527 0.017 0.000 0.327 307 F C 0.599 176.621 175.800 0.370 0.000 1.057 307 F CA -0.790 57.364 58.000 0.257 0.000 0.957 307 F CB 2.628 41.859 39.000 0.384 0.000 1.278 307 F HN 0.502 nan 8.300 nan 0.000 0.484 308 S N 1.446 117.477 115.700 0.551 0.000 2.707 308 S HA 0.428 4.908 4.470 0.017 0.000 0.303 308 S C -0.732 173.997 174.600 0.216 0.000 1.132 308 S CA -0.772 57.666 58.200 0.396 0.000 1.046 308 S CB 0.728 64.125 63.200 0.328 0.000 1.004 308 S HN 0.712 nan 8.310 nan 0.000 0.483 309 R N 3.383 123.708 120.500 -0.292 0.000 2.570 309 R HA 0.300 4.650 4.340 0.017 0.000 0.277 309 R C -0.855 175.183 176.300 -0.438 0.000 1.039 309 R CA 0.000 55.667 56.100 -0.722 0.000 1.065 309 R CB 0.321 29.763 30.300 -1.430 0.000 0.964 309 R HN 0.518 nan 8.270 nan 0.000 0.428 310 V N 7.953 127.589 119.914 -0.464 0.000 2.364 310 V HA 0.240 4.370 4.120 0.017 0.000 0.272 310 V C -1.947 173.839 176.094 -0.514 0.000 1.036 310 V CA -1.981 59.916 62.300 -0.672 0.000 0.880 310 V CB 1.269 32.848 31.823 -0.407 0.000 0.991 310 V HN 0.857 nan 8.190 nan 0.000 0.460 311 P HA 0.060 nan 4.420 nan 0.000 0.263 311 P C -1.958 175.213 177.300 -0.216 0.000 1.175 311 P CA -0.679 62.242 63.100 -0.298 0.000 0.761 311 P CB 0.101 31.665 31.700 -0.227 0.000 0.794 312 P HA -0.201 nan 4.420 nan 0.000 0.217 312 P C 1.367 178.611 177.300 -0.094 0.000 1.151 312 P CA 1.344 64.376 63.100 -0.114 0.000 0.849 312 P CB 0.072 31.719 31.700 -0.088 0.000 0.787 313 R N -0.194 120.254 120.500 -0.087 0.000 2.280 313 R HA 0.054 4.404 4.340 0.017 0.000 0.207 313 R C 0.529 176.788 176.300 -0.069 0.000 1.043 313 R CA 0.399 56.456 56.100 -0.071 0.000 1.006 313 R CB -1.192 29.071 30.300 -0.061 0.000 0.885 313 R HN 0.161 nan 8.270 nan 0.000 0.467 314 I N 2.363 122.886 120.570 -0.078 0.000 2.352 314 I HA 0.099 4.279 4.170 0.017 0.000 0.290 314 I C -0.161 175.927 176.117 -0.048 0.000 1.036 314 I CA -0.685 60.585 61.300 -0.051 0.000 1.336 314 I CB 0.881 38.861 38.000 -0.033 0.000 1.407 314 I HN 0.190 nan 8.210 nan 0.000 0.497 315 D N 3.619 123.991 120.400 -0.047 0.000 2.487 315 D HA 0.182 4.832 4.640 0.017 0.000 0.262 315 D C 1.062 177.341 176.300 -0.036 0.000 1.130 315 D CA -0.672 53.295 54.000 -0.055 0.000 1.038 315 D CB 0.786 41.541 40.800 -0.074 0.000 1.142 315 D HN 0.457 nan 8.370 nan 0.000 0.575 316 S N -0.637 115.041 115.700 -0.036 0.000 2.365 316 S HA -0.147 4.333 4.470 0.017 0.000 0.225 316 S C 2.132 176.690 174.600 -0.070 0.000 1.039 316 S CA 1.391 59.603 58.200 0.020 0.000 1.033 316 S CB -1.551 61.683 63.200 0.057 0.000 0.887 316 S HN 0.710 nan 8.310 nan 0.000 0.447 317 G N 1.808 110.373 108.800 -0.392 0.000 2.446 317 G HA2 -0.141 3.830 3.960 0.017 0.000 0.217 317 G HA3 -0.141 3.830 3.960 0.017 0.000 0.217 317 G C 1.395 175.928 174.900 -0.611 0.000 1.168 317 G CA 1.117 45.496 45.100 -1.202 0.000 0.771 317 G HN 0.452 nan 8.290 nan 0.000 0.551 318 L N -0.662 120.385 121.223 -0.293 0.000 2.083 318 L HA 0.029 4.379 4.340 0.017 0.000 0.209 318 L C 2.469 179.343 176.870 0.006 0.000 1.083 318 L CA 1.320 56.087 54.840 -0.121 0.000 0.752 318 L CB -0.815 41.202 42.059 -0.070 0.000 0.899 318 L HN 0.422 nan 8.230 nan 0.000 0.433 319 Y N -0.795 119.479 120.300 -0.044 0.000 2.242 319 Y HA -0.191 4.370 4.550 0.017 0.000 0.291 319 Y C 2.181 178.152 175.900 0.119 0.000 1.137 319 Y CA 1.502 59.645 58.100 0.072 0.000 1.181 319 Y CB -0.042 38.470 38.460 0.087 0.000 0.989 319 Y HN 0.116 nan 8.280 nan 0.000 0.527 320 L N -0.089 121.252 121.223 0.197 0.000 2.217 320 L HA 0.137 4.488 4.340 0.017 0.000 0.211 320 L C 1.134 178.102 176.870 0.163 0.000 1.107 320 L CA 0.558 55.542 54.840 0.240 0.000 0.783 320 L CB -1.049 41.189 42.059 0.299 0.000 0.919 320 L HN 0.434 nan 8.230 nan 0.000 0.442 321 G N -1.088 107.750 108.800 0.063 0.000 2.692 321 G HA2 -0.215 3.756 3.960 0.017 0.000 0.686 321 G HA3 -0.215 3.756 3.960 0.017 0.000 0.686 321 G C 0.438 175.412 174.900 0.122 0.000 1.243 321 G CA -0.294 44.838 45.100 0.054 0.000 0.782 321 G HN 0.044 nan 8.290 nan 0.000 0.625 322 S N 0.699 116.449 115.700 0.082 0.000 2.359 322 S HA -0.110 4.370 4.470 0.017 0.000 0.222 322 S C 2.777 177.450 174.600 0.123 0.000 1.038 322 S CA 2.596 60.861 58.200 0.108 0.000 1.051 322 S CB -0.798 62.431 63.200 0.049 0.000 0.944 322 S HN 1.917 nan 8.310 nan 0.000 0.433 323 G N 0.551 109.406 108.800 0.092 0.000 2.480 323 G HA2 -0.270 3.700 3.960 0.017 0.000 0.216 323 G HA3 -0.270 3.700 3.960 0.017 0.000 0.216 323 G C 1.356 176.344 174.900 0.147 0.000 1.200 323 G CA 1.148 46.302 45.100 0.089 0.000 0.782 323 G HN 0.490 nan 8.290 nan 0.000 0.554 324 Y N 0.580 120.896 120.300 0.026 0.000 2.200 324 Y HA 0.009 4.569 4.550 0.017 0.000 0.290 324 Y C 2.334 178.262 175.900 0.048 0.000 1.137 324 Y CA 0.699 58.813 58.100 0.022 0.000 1.163 324 Y CB -0.765 37.713 38.460 0.029 0.000 0.988 324 Y HN 0.175 nan 8.280 nan 0.000 0.518 325 F N 1.045 120.915 119.950 -0.133 0.000 2.095 325 F HA -0.240 4.298 4.527 0.018 0.000 0.298 325 F C 2.626 178.292 175.800 -0.223 0.000 1.104 325 F CA 2.677 60.543 58.000 -0.223 0.000 1.232 325 F CB -1.013 37.955 39.000 -0.053 0.000 0.987 325 F HN 0.164 nan 8.300 nan 0.000 0.475 326 T N -1.577 112.885 114.554 -0.152 0.000 2.951 326 T HA 0.041 4.402 4.350 0.017 0.000 0.268 326 T C 2.142 176.704 174.700 -0.229 0.000 1.073 326 T CA 0.800 62.753 62.100 -0.245 0.000 1.134 326 T CB -1.020 67.799 68.868 -0.082 0.000 0.884 326 T HN 0.269 nan 8.240 nan 0.000 0.479 327 A N 1.906 124.635 122.820 -0.152 0.000 1.902 327 A HA 0.089 4.419 4.320 0.017 0.000 0.217 327 A C 2.355 179.809 177.584 -0.217 0.000 1.181 327 A CA 1.404 53.373 52.037 -0.114 0.000 0.623 327 A CB -0.852 18.160 19.000 0.019 0.000 0.818 327 A HN 0.591 nan 8.150 nan 0.000 0.443 328 I N -0.668 119.665 120.570 -0.395 0.000 2.142 328 I HA -0.342 3.839 4.170 0.017 0.000 0.240 328 I C 2.805 178.637 176.117 -0.474 0.000 1.078 328 I CA 1.747 62.732 61.300 -0.525 0.000 1.343 328 I CB -0.621 36.798 38.000 -0.969 0.000 1.046 328 I HN 0.429 nan 8.210 nan 0.000 0.405 329 Q N 0.699 120.172 119.800 -0.545 0.000 2.135 329 Q HA -0.224 4.126 4.340 0.017 0.000 0.204 329 Q C 1.804 177.700 176.000 -0.175 0.000 0.981 329 Q CA 1.736 57.335 55.803 -0.341 0.000 0.856 329 Q CB -0.350 28.166 28.738 -0.370 0.000 0.902 329 Q HN 0.602 nan 8.270 nan 0.000 0.425 330 N N 0.121 118.724 118.700 -0.161 0.000 2.520 330 N HA -0.081 4.669 4.740 0.017 0.000 0.185 330 N C 1.368 176.868 175.510 -0.015 0.000 1.068 330 N CA 0.214 53.222 53.050 -0.070 0.000 0.911 330 N CB 0.045 38.490 38.487 -0.069 0.000 0.961 330 N HN 0.222 nan 8.380 nan 0.000 0.446 331 L N 0.348 121.528 121.223 -0.072 0.000 2.376 331 L HA -0.022 4.328 4.340 0.017 0.000 0.219 331 L C 1.162 178.037 176.870 0.007 0.000 1.133 331 L CA 0.800 55.589 54.840 -0.085 0.000 0.816 331 L CB 0.052 42.029 42.059 -0.137 0.000 0.933 331 L HN 0.082 nan 8.230 nan 0.000 0.449 332 R N -0.245 120.296 120.500 0.067 0.000 2.609 332 R HA 0.223 4.574 4.340 0.017 0.000 0.326 332 R C -0.483 175.932 176.300 0.191 0.000 1.090 332 R CA -0.006 56.183 56.100 0.149 0.000 1.072 332 R CB 0.359 30.706 30.300 0.078 0.000 1.330 332 R HN 0.132 nan 8.270 nan 0.000 0.572 333 K N 0.252 120.792 120.400 0.235 0.000 2.477 333 K HA 0.286 4.617 4.320 0.017 0.000 0.255 333 K C -0.384 176.250 176.600 0.057 0.000 0.952 333 K CA -0.719 55.635 56.287 0.111 0.000 0.826 333 K CB 2.206 34.728 32.500 0.037 0.000 1.331 333 K HN 0.007 nan 8.250 nan 0.000 0.437 334 S N 0.023 115.653 115.700 -0.117 0.000 2.600 334 S HA 0.088 4.568 4.470 0.017 0.000 0.265 334 S C 0.793 175.314 174.600 -0.130 0.000 1.325 334 S CA -0.422 57.621 58.200 -0.262 0.000 1.002 334 S CB 0.888 63.938 63.200 -0.250 0.000 0.921 334 S HN 0.661 nan 8.310 nan 0.000 0.554 335 E N 0.494 120.610 120.200 -0.141 0.000 2.208 335 E HA -0.123 4.238 4.350 0.017 0.000 0.193 335 E C 1.582 178.138 176.600 -0.074 0.000 0.988 335 E CA 0.952 57.306 56.400 -0.076 0.000 0.828 335 E CB -0.093 29.564 29.700 -0.072 0.000 0.763 335 E HN 0.689 nan 8.360 nan 0.000 0.478 336 E N 1.063 121.209 120.200 -0.091 0.000 2.072 336 E HA -0.188 4.172 4.350 0.017 0.000 0.191 336 E C 1.822 178.385 176.600 -0.061 0.000 0.985 336 E CA 0.926 57.282 56.400 -0.073 0.000 0.801 336 E CB -0.049 29.604 29.700 -0.079 0.000 0.750 336 E HN 0.245 nan 8.360 nan 0.000 0.452 337 E N 0.165 120.327 120.200 -0.064 0.000 2.051 337 E HA -0.167 4.194 4.350 0.017 0.000 0.192 337 E C 1.974 178.550 176.600 -0.041 0.000 0.991 337 E CA 1.216 57.586 56.400 -0.050 0.000 0.799 337 E CB 0.101 29.772 29.700 -0.048 0.000 0.748 337 E HN 0.065 nan 8.360 nan 0.000 0.449 338 V N 1.157 121.048 119.914 -0.039 0.000 2.332 338 V HA -0.286 3.844 4.120 0.017 0.000 0.248 338 V C 2.390 178.463 176.094 -0.035 0.000 1.055 338 V CA 1.908 64.188 62.300 -0.034 0.000 1.038 338 V CB -0.693 31.114 31.823 -0.028 0.000 0.651 338 V HN 0.436 nan 8.190 nan 0.000 0.450 339 A N -0.427 122.370 122.820 -0.039 0.000 2.015 339 A HA 0.014 4.344 4.320 0.017 0.000 0.219 339 A C 2.355 179.918 177.584 -0.034 0.000 1.163 339 A CA 1.724 53.739 52.037 -0.037 0.000 0.646 339 A CB -0.532 18.444 19.000 -0.040 0.000 0.806 339 A HN 0.559 nan 8.150 nan 0.000 0.448 340 A N -0.089 122.709 122.820 -0.036 0.000 1.929 340 A HA -0.049 4.282 4.320 0.017 0.000 0.216 340 A C 2.151 179.716 177.584 -0.031 0.000 1.176 340 A CA 1.788 53.804 52.037 -0.034 0.000 0.628 340 A CB -0.350 18.628 19.000 -0.037 0.000 0.816 340 A HN 0.452 nan 8.150 nan 0.000 0.444 341 R N -0.030 120.452 120.500 -0.030 0.000 2.090 341 R HA -0.004 4.346 4.340 0.017 0.000 0.228 341 R C 2.100 178.387 176.300 -0.022 0.000 1.110 341 R CA 1.694 57.779 56.100 -0.026 0.000 0.973 341 R CB -0.524 29.759 30.300 -0.028 0.000 0.869 341 R HN 0.430 nan 8.270 nan 0.000 0.440 342 R N -0.582 119.904 120.500 -0.023 0.000 2.152 342 R HA 0.030 4.380 4.340 0.017 0.000 0.232 342 R C 1.746 178.037 176.300 -0.014 0.000 1.117 342 R CA 1.477 57.566 56.100 -0.018 0.000 0.981 342 R CB -0.183 30.104 30.300 -0.022 0.000 0.870 342 R HN 0.348 nan 8.270 nan 0.000 0.451 343 A N 0.791 123.600 122.820 -0.018 0.000 2.030 343 A HA 0.020 4.350 4.320 0.017 0.000 0.215 343 A C 0.774 178.350 177.584 -0.014 0.000 1.164 343 A CA 0.146 52.173 52.037 -0.017 0.000 0.697 343 A CB -0.178 18.807 19.000 -0.025 0.000 0.827 343 A HN 0.360 nan 8.150 nan 0.000 0.457 344 R N -0.501 119.989 120.500 -0.017 0.000 2.500 344 R HA 0.540 4.891 4.340 0.017 0.000 0.275 344 R C -1.416 174.882 176.300 -0.003 0.000 1.051 344 R CA -0.368 55.721 56.100 -0.019 0.000 1.088 344 R CB 0.895 31.176 30.300 -0.031 0.000 1.063 344 R HN -0.074 nan 8.270 nan 0.000 0.511 345 V N 3.305 123.223 119.914 0.006 0.000 2.357 345 V HA 0.214 4.344 4.120 0.017 0.000 0.284 345 V C -0.362 175.755 176.094 0.039 0.000 1.018 345 V CA -0.848 61.479 62.300 0.045 0.000 0.841 345 V CB 1.668 33.568 31.823 0.128 0.000 0.991 345 V HN 0.597 nan 8.190 nan 0.000 0.437 346 V N 5.083 125.014 119.914 0.028 0.000 2.320 346 V HA 0.221 4.352 4.120 0.017 0.000 0.265 346 V C 0.073 176.204 176.094 0.062 0.000 1.048 346 V CA -0.512 61.807 62.300 0.032 0.000 0.865 346 V CB 0.643 32.468 31.823 0.003 0.000 1.043 346 V HN 0.830 nan 8.190 nan 0.000 0.474 347 W N 5.505 126.768 121.300 -0.061 0.000 2.202 347 W HA 0.400 5.072 4.660 0.018 0.000 0.332 347 W C 0.240 176.759 176.519 -0.001 0.000 1.263 347 W CA -0.374 56.968 57.345 -0.005 0.000 1.223 347 W CB 1.605 31.082 29.460 0.027 0.000 1.128 347 W HN 0.700 nan 8.180 nan 0.000 0.573 348 c N 4.934 123.498 118.600 -0.060 0.000 2.382 348 c HA 0.880 5.460 4.570 0.017 0.000 0.327 348 c C -0.178 173.999 174.090 0.145 0.000 1.250 348 c CA -0.493 55.845 56.329 0.015 0.000 1.707 348 c CB 0.122 42.575 42.510 -0.094 0.000 2.272 348 c HN 0.703 nan 8.230 nan 0.000 0.506 349 A N 3.934 126.843 122.820 0.148 0.000 2.340 349 A HA 0.784 5.114 4.320 0.017 0.000 0.331 349 A C -0.748 176.873 177.584 0.061 0.000 1.140 349 A CA -0.520 51.613 52.037 0.160 0.000 0.801 349 A CB 1.291 20.392 19.000 0.169 0.000 1.234 349 A HN 1.286 nan 8.150 nan 0.000 0.469 350 V N 2.116 122.058 119.914 0.046 0.000 2.294 350 V HA 0.657 4.788 4.120 0.017 0.000 0.272 350 V C 0.720 176.803 176.094 -0.018 0.000 1.027 350 V CA 0.770 63.059 62.300 -0.018 0.000 0.823 350 V CB -0.200 31.592 31.823 -0.051 0.000 1.030 350 V HN 2.023 nan 8.190 nan 0.000 0.457 351 G N 4.554 113.338 108.800 -0.026 0.000 2.662 351 G HA2 -0.100 3.871 3.960 0.017 0.000 0.686 351 G HA3 -0.100 3.871 3.960 0.017 0.000 0.686 351 G C 0.041 174.947 174.900 0.011 0.000 1.271 351 G CA -0.097 44.989 45.100 -0.023 0.000 0.816 351 G HN 0.634 nan 8.290 nan 0.000 0.608 352 E N 0.235 120.441 120.200 0.009 0.000 2.077 352 E HA -0.106 4.254 4.350 0.017 0.000 0.193 352 E C 2.673 179.298 176.600 0.041 0.000 0.989 352 E CA 2.187 58.600 56.400 0.022 0.000 0.800 352 E CB -0.111 29.598 29.700 0.015 0.000 0.746 352 E HN 0.683 nan 8.360 nan 0.000 0.452 353 Q N 0.561 120.390 119.800 0.049 0.000 2.050 353 Q HA -0.177 4.173 4.340 0.017 0.000 0.202 353 Q C 2.123 178.177 176.000 0.090 0.000 0.980 353 Q CA 1.338 57.182 55.803 0.070 0.000 0.840 353 Q CB -0.157 28.628 28.738 0.079 0.000 0.898 353 Q HN 0.364 nan 8.270 nan 0.000 0.424 354 E N 0.461 120.719 120.200 0.096 0.000 2.106 354 E HA -0.179 4.182 4.350 0.017 0.000 0.192 354 E C 2.010 178.684 176.600 0.125 0.000 0.984 354 E CA 0.647 57.121 56.400 0.124 0.000 0.806 354 E CB -0.061 29.717 29.700 0.130 0.000 0.750 354 E HN 0.176 nan 8.360 nan 0.000 0.458 355 L N 1.515 122.794 121.223 0.094 0.000 2.046 355 L HA -0.167 4.183 4.340 0.017 0.000 0.208 355 L C 2.134 179.048 176.870 0.074 0.000 1.077 355 L CA 1.659 56.549 54.840 0.083 0.000 0.747 355 L CB -0.217 41.874 42.059 0.054 0.000 0.896 355 L HN -0.072 nan 8.230 nan 0.000 0.432 356 R N -0.311 120.229 120.500 0.067 0.000 2.081 356 R HA -0.203 4.147 4.340 0.017 0.000 0.235 356 R C 2.366 178.708 176.300 0.070 0.000 1.131 356 R CA 1.773 57.907 56.100 0.056 0.000 0.960 356 R CB -0.458 29.875 30.300 0.054 0.000 0.856 356 R HN 0.395 nan 8.270 nan 0.000 0.436 357 K N 0.575 121.041 120.400 0.111 0.000 2.097 357 K HA -0.147 4.184 4.320 0.017 0.000 0.205 357 K C 2.231 178.933 176.600 0.168 0.000 1.050 357 K CA 1.277 57.660 56.287 0.160 0.000 0.938 357 K CB -0.206 32.416 32.500 0.203 0.000 0.718 357 K HN 0.191 nan 8.250 nan 0.000 0.442 358 c N 1.618 120.319 118.600 0.170 0.000 2.432 358 c HA -0.062 4.518 4.570 0.017 0.000 0.277 358 c C 2.408 176.542 174.090 0.073 0.000 1.249 358 c CA 1.059 57.504 56.329 0.193 0.000 1.725 358 c CB -1.208 41.408 42.510 0.177 0.000 2.028 358 c HN 0.559 nan 8.230 nan 0.000 0.477 359 N N 0.295 119.011 118.700 0.027 0.000 2.104 359 N HA -0.191 4.559 4.740 0.017 0.000 0.190 359 N C 1.826 177.283 175.510 -0.088 0.000 1.024 359 N CA 1.558 54.589 53.050 -0.031 0.000 0.853 359 N CB -0.754 37.723 38.487 -0.017 0.000 1.008 359 N HN 0.744 nan 8.380 nan 0.000 0.424 360 Q N -0.656 119.082 119.800 -0.104 0.000 2.096 360 Q HA -0.178 4.172 4.340 0.017 0.000 0.204 360 Q C 1.908 177.612 176.000 -0.493 0.000 0.982 360 Q CA 1.366 57.024 55.803 -0.243 0.000 0.850 360 Q CB -0.186 28.436 28.738 -0.193 0.000 0.901 360 Q HN 0.463 nan 8.270 nan 0.000 0.422 361 W N 0.371 121.234 121.300 -0.728 0.000 2.418 361 W HA -0.021 4.649 4.660 0.017 0.000 0.292 361 W C 2.325 178.613 176.519 -0.385 0.000 1.213 361 W CA 1.314 58.158 57.345 -0.834 0.000 1.283 361 W CB -0.868 28.346 29.460 -0.409 0.000 1.119 361 W HN 0.101 nan 8.180 nan 0.000 0.542 362 S N 0.091 115.650 115.700 -0.236 0.000 2.359 362 S HA -0.125 4.355 4.470 0.017 0.000 0.224 362 S C 2.160 176.655 174.600 -0.174 0.000 1.035 362 S CA 2.112 60.146 58.200 -0.276 0.000 1.018 362 S CB -1.141 61.949 63.200 -0.184 0.000 0.876 362 S HN 0.363 nan 8.310 nan 0.000 0.448 363 G N 0.869 109.579 108.800 -0.150 0.000 2.462 363 G HA2 -0.090 3.880 3.960 0.017 0.000 0.220 363 G HA3 -0.090 3.880 3.960 0.017 0.000 0.220 363 G C 1.147 176.002 174.900 -0.075 0.000 1.121 363 G CA 0.497 45.534 45.100 -0.106 0.000 0.758 363 G HN 0.496 nan 8.290 nan 0.000 0.559 364 L N 1.666 122.831 121.223 -0.097 0.000 2.667 364 L HA 0.161 4.511 4.340 0.017 0.000 0.232 364 L C 2.421 179.434 176.870 0.240 0.000 1.138 364 L CA 1.073 55.929 54.840 0.026 0.000 0.921 364 L CB -0.035 41.929 42.059 -0.159 0.000 1.180 364 L HN 0.400 nan 8.230 nan 0.000 0.487 365 S N -1.261 114.516 115.700 0.128 0.000 2.558 365 S HA -0.006 4.474 4.470 0.017 0.000 0.217 365 S C 0.612 175.275 174.600 0.105 0.000 0.975 365 S CA -0.134 58.165 58.200 0.165 0.000 0.912 365 S CB -0.033 63.109 63.200 -0.096 0.000 0.776 365 S HN 0.477 nan 8.310 nan 0.000 0.526 366 E N 0.361 120.600 120.200 0.066 0.000 2.340 366 E HA -0.177 4.183 4.350 0.017 0.000 0.240 366 E C 0.785 177.380 176.600 -0.008 0.000 1.154 366 E CA 0.172 56.592 56.400 0.034 0.000 0.717 366 E CB -2.158 27.575 29.700 0.055 0.000 1.250 366 E HN 0.952 nan 8.360 nan 0.000 0.386 367 G N -0.234 108.549 108.800 -0.029 0.000 2.189 367 G HA2 -0.462 3.508 3.960 0.017 0.000 0.267 367 G HA3 -0.462 3.508 3.960 0.017 0.000 0.267 367 G C 0.991 175.858 174.900 -0.056 0.000 0.975 367 G CA 1.340 46.414 45.100 -0.045 0.000 0.644 367 G HN 0.955 nan 8.290 nan 0.000 0.537 368 S N -1.409 114.257 115.700 -0.056 0.000 2.446 368 S HA 0.472 4.952 4.470 0.017 0.000 0.225 368 S C 0.800 175.344 174.600 -0.094 0.000 1.016 368 S CA 1.080 59.246 58.200 -0.057 0.000 0.943 368 S CB 0.477 63.658 63.200 -0.030 0.000 0.786 368 S HN 1.010 nan 8.310 nan 0.000 0.508 369 V N 2.128 121.930 119.914 -0.187 0.000 2.656 369 V HA 0.699 4.829 4.120 0.017 0.000 0.307 369 V C 0.009 175.947 176.094 -0.259 0.000 1.051 369 V CA -0.222 61.896 62.300 -0.305 0.000 0.893 369 V CB 1.867 33.222 31.823 -0.780 0.000 0.999 369 V HN 0.649 nan 8.190 nan 0.000 0.426 370 T N 0.394 114.848 114.554 -0.165 0.000 2.831 370 T HA 0.724 5.084 4.350 0.017 0.000 0.287 370 T C -0.599 174.074 174.700 -0.045 0.000 1.070 370 T CA -0.645 61.392 62.100 -0.105 0.000 1.010 370 T CB 1.811 70.643 68.868 -0.060 0.000 1.264 370 T HN 0.661 nan 8.240 nan 0.000 0.532 371 c N 0.562 119.155 118.600 -0.012 0.000 2.667 371 c HA 0.976 5.556 4.570 0.017 0.000 0.323 371 c C 0.177 174.290 174.090 0.039 0.000 1.214 371 c CA -0.559 55.797 56.329 0.044 0.000 1.721 371 c CB 1.558 44.099 42.510 0.050 0.000 2.275 371 c HN 1.100 nan 8.230 nan 0.000 0.491 372 S N 0.299 116.034 115.700 0.059 0.000 2.638 372 S HA 0.930 5.410 4.470 0.017 0.000 0.274 372 S C -1.036 173.588 174.600 0.040 0.000 1.157 372 S CA -0.057 58.163 58.200 0.033 0.000 0.826 372 S CB 1.684 64.894 63.200 0.017 0.000 1.139 372 S HN 1.505 nan 8.310 nan 0.000 0.474 373 S N 0.679 116.390 115.700 0.017 0.000 2.587 373 S HA 0.916 5.397 4.470 0.017 0.000 0.269 373 S C -0.865 173.727 174.600 -0.014 0.000 1.154 373 S CA -0.274 57.933 58.200 0.012 0.000 0.824 373 S CB 0.853 64.067 63.200 0.024 0.000 1.118 373 S HN 1.751 nan 8.310 nan 0.000 0.462 374 A N 0.597 123.400 122.820 -0.028 0.000 2.588 374 A HA 0.848 5.178 4.320 0.017 0.000 0.290 374 A C 0.508 178.057 177.584 -0.058 0.000 1.136 374 A CA -0.142 51.867 52.037 -0.047 0.000 0.681 374 A CB 0.811 19.772 19.000 -0.064 0.000 1.282 374 A HN 1.838 nan 8.150 nan 0.000 0.421 375 S N -0.950 114.707 115.700 -0.070 0.000 2.528 375 S HA 0.265 4.745 4.470 0.017 0.000 0.219 375 S C 0.744 175.271 174.600 -0.122 0.000 0.985 375 S CA 1.041 59.189 58.200 -0.087 0.000 0.914 375 S CB -0.545 62.609 63.200 -0.076 0.000 0.776 375 S HN 1.867 nan 8.310 nan 0.000 0.526 376 T N -3.035 111.444 114.554 -0.125 0.000 2.901 376 T HA 0.486 4.847 4.350 0.017 0.000 0.293 376 T C 0.699 175.288 174.700 -0.186 0.000 1.084 376 T CA -0.352 61.654 62.100 -0.157 0.000 1.008 376 T CB 1.300 70.087 68.868 -0.136 0.000 1.170 376 T HN -0.123 nan 8.240 nan 0.000 0.509 377 T N 0.813 115.206 114.554 -0.268 0.000 2.821 377 T HA -0.052 4.309 4.350 0.017 0.000 0.267 377 T C 1.678 176.177 174.700 -0.335 0.000 1.046 377 T CA 1.676 63.541 62.100 -0.391 0.000 1.139 377 T CB -0.302 68.047 68.868 -0.866 0.000 0.871 377 T HN 0.742 nan 8.240 nan 0.000 0.454 378 E N 0.838 120.872 120.200 -0.276 0.000 2.077 378 E HA -0.143 4.217 4.350 0.017 0.000 0.193 378 E C 1.988 178.503 176.600 -0.141 0.000 0.989 378 E CA 1.048 57.337 56.400 -0.186 0.000 0.800 378 E CB -0.115 29.509 29.700 -0.127 0.000 0.746 378 E HN 0.406 nan 8.360 nan 0.000 0.452 379 D N 0.365 120.688 120.400 -0.128 0.000 2.149 379 D HA -0.143 4.507 4.640 0.017 0.000 0.198 379 D C 1.918 178.158 176.300 -0.100 0.000 0.990 379 D CA 0.717 54.657 54.000 -0.100 0.000 0.839 379 D CB -0.421 40.327 40.800 -0.088 0.000 0.948 379 D HN 0.186 nan 8.370 nan 0.000 0.460 380 c N 0.292 118.820 118.600 -0.119 0.000 2.440 380 c HA -0.017 4.563 4.570 0.017 0.000 0.278 380 c C 2.827 176.842 174.090 -0.124 0.000 1.295 380 c CA -0.076 56.183 56.329 -0.116 0.000 1.738 380 c CB -0.902 41.529 42.510 -0.132 0.000 1.987 380 c HN 0.332 nan 8.230 nan 0.000 0.492 381 I N 0.988 121.475 120.570 -0.139 0.000 2.286 381 I HA -0.211 3.970 4.170 0.017 0.000 0.248 381 I C 2.707 178.763 176.117 -0.102 0.000 1.115 381 I CA 1.552 62.775 61.300 -0.128 0.000 1.392 381 I CB -0.481 37.440 38.000 -0.132 0.000 1.065 381 I HN 0.296 nan 8.210 nan 0.000 0.418 382 A N 0.930 123.693 122.820 -0.094 0.000 1.902 382 A HA -0.162 4.168 4.320 0.017 0.000 0.217 382 A C 2.284 179.827 177.584 -0.069 0.000 1.181 382 A CA 1.326 53.316 52.037 -0.079 0.000 0.623 382 A CB -0.832 18.122 19.000 -0.076 0.000 0.818 382 A HN 0.381 nan 8.150 nan 0.000 0.443 383 L N -0.467 120.717 121.223 -0.065 0.000 2.131 383 L HA -0.165 4.186 4.340 0.017 0.000 0.210 383 L C 2.461 179.308 176.870 -0.038 0.000 1.092 383 L CA 0.972 55.786 54.840 -0.044 0.000 0.759 383 L CB -0.491 41.542 42.059 -0.043 0.000 0.903 383 L HN 0.267 nan 8.230 nan 0.000 0.435 384 V N -0.109 119.766 119.914 -0.065 0.000 2.379 384 V HA -0.235 3.895 4.120 0.017 0.000 0.245 384 V C 2.351 178.420 176.094 -0.041 0.000 1.044 384 V CA 1.259 63.519 62.300 -0.066 0.000 1.036 384 V CB -0.255 31.506 31.823 -0.103 0.000 0.664 384 V HN 0.343 nan 8.190 nan 0.000 0.453 385 L N -0.258 120.936 121.223 -0.050 0.000 2.187 385 L HA -0.180 4.170 4.340 0.017 0.000 0.213 385 L C 2.279 179.142 176.870 -0.012 0.000 1.100 385 L CA 1.529 56.346 54.840 -0.039 0.000 0.765 385 L CB -0.516 41.510 42.059 -0.055 0.000 0.904 385 L HN 0.323 nan 8.230 nan 0.000 0.437 386 K N -0.368 120.029 120.400 -0.006 0.000 2.444 386 K HA 0.133 4.464 4.320 0.017 0.000 0.193 386 K C 1.337 178.051 176.600 0.190 0.000 1.024 386 K CA 0.615 56.931 56.287 0.047 0.000 1.077 386 K CB 0.461 32.945 32.500 -0.027 0.000 0.833 386 K HN 0.386 nan 8.250 nan 0.000 0.517 387 G N 2.028 110.886 108.800 0.096 0.000 2.179 387 G HA2 -0.321 3.650 3.960 0.017 0.000 0.260 387 G HA3 -0.321 3.650 3.960 0.017 0.000 0.260 387 G C 0.638 175.577 174.900 0.065 0.000 0.977 387 G CA 0.557 45.705 45.100 0.081 0.000 0.641 387 G HN 0.468 nan 8.290 nan 0.000 0.533 388 E N 0.142 120.388 120.200 0.077 0.000 2.347 388 E HA 0.393 4.753 4.350 0.017 0.000 0.196 388 E C 1.238 177.847 176.600 0.014 0.000 1.008 388 E CA 0.793 57.226 56.400 0.055 0.000 0.852 388 E CB 0.158 29.898 29.700 0.067 0.000 0.783 388 E HN 0.929 nan 8.360 nan 0.000 0.505 389 A N 0.252 123.067 122.820 -0.008 0.000 2.566 389 A HA 0.379 4.709 4.320 0.017 0.000 0.292 389 A C -0.754 176.793 177.584 -0.063 0.000 1.112 389 A CA -0.769 51.245 52.037 -0.039 0.000 0.707 389 A CB 1.459 20.422 19.000 -0.062 0.000 1.302 389 A HN -0.097 nan 8.150 nan 0.000 0.409 390 D N -0.550 119.793 120.400 -0.096 0.000 2.461 390 D HA 0.434 5.084 4.640 0.017 0.000 0.266 390 D C 0.548 176.724 176.300 -0.207 0.000 1.085 390 D CA 1.334 55.268 54.000 -0.110 0.000 0.887 390 D CB 1.091 41.855 40.800 -0.060 0.000 1.309 390 D HN 0.832 nan 8.370 nan 0.000 0.498 391 A N 0.720 123.313 122.820 -0.378 0.000 2.593 391 A HA 0.847 5.177 4.320 0.017 0.000 0.290 391 A C -1.339 175.512 177.584 -1.220 0.000 1.126 391 A CA -0.638 50.995 52.037 -0.675 0.000 0.695 391 A CB 1.964 20.558 19.000 -0.676 0.000 1.290 391 A HN 0.099 nan 8.150 nan 0.000 0.414 392 M N -0.919 118.014 119.600 -1.111 0.000 2.724 392 M HA 0.494 4.984 4.480 0.017 0.000 0.280 392 M C -1.044 175.111 176.300 -0.241 0.000 1.090 392 M CA -0.378 54.415 55.300 -0.845 0.000 0.838 392 M CB 1.253 33.583 32.600 -0.450 0.000 1.729 392 M HN 0.849 nan 8.290 nan 0.000 0.530 393 S N 1.902 117.644 115.700 0.070 0.000 2.499 393 S HA 0.811 5.291 4.470 0.017 0.000 0.279 393 S C -0.933 173.748 174.600 0.134 0.000 1.219 393 S CA -0.551 57.750 58.200 0.169 0.000 1.062 393 S CB 0.365 63.685 63.200 0.200 0.000 0.978 393 S HN 0.596 nan 8.310 nan 0.000 0.489 394 L N 3.054 124.358 121.223 0.135 0.000 2.323 394 L HA 0.521 4.871 4.340 0.017 0.000 0.265 394 L C -0.279 176.574 176.870 -0.028 0.000 1.012 394 L CA -1.179 53.736 54.840 0.125 0.000 0.820 394 L CB 1.897 44.050 42.059 0.156 0.000 1.334 394 L HN 0.601 nan 8.230 nan 0.000 0.427 395 D N 0.481 120.771 120.400 -0.184 0.000 2.362 395 D HA 0.149 4.799 4.640 0.017 0.000 0.242 395 D C 1.269 177.559 176.300 -0.016 0.000 1.132 395 D CA 0.442 54.097 54.000 -0.574 0.000 0.907 395 D CB 1.831 42.350 40.800 -0.470 0.000 1.195 395 D HN 0.591 nan 8.370 nan 0.000 0.429 396 G N 1.972 110.887 108.800 0.193 0.000 2.503 396 G HA2 -0.263 3.707 3.960 0.017 0.000 0.221 396 G HA3 -0.263 3.707 3.960 0.017 0.000 0.221 396 G C 1.394 176.508 174.900 0.357 0.000 1.131 396 G CA 0.863 46.184 45.100 0.368 0.000 0.756 396 G HN 0.640 nan 8.290 nan 0.000 0.572 397 G N -0.405 108.508 108.800 0.187 0.000 2.432 397 G HA2 -0.164 3.807 3.960 0.017 0.000 0.219 397 G HA3 -0.164 3.807 3.960 0.017 0.000 0.219 397 G C 1.564 176.511 174.900 0.078 0.000 1.135 397 G CA 0.983 46.128 45.100 0.075 0.000 0.767 397 G HN 0.459 nan 8.290 nan 0.000 0.550 398 Y N 0.167 120.544 120.300 0.128 0.000 2.420 398 Y HA 0.117 4.676 4.550 0.017 0.000 0.292 398 Y C 2.839 178.785 175.900 0.077 0.000 1.119 398 Y CA -0.465 57.678 58.100 0.072 0.000 1.229 398 Y CB -0.554 37.914 38.460 0.015 0.000 1.026 398 Y HN 0.032 nan 8.280 nan 0.000 0.554 399 V N -0.434 119.647 119.914 0.278 0.000 2.469 399 V HA -0.338 3.792 4.120 0.017 0.000 0.251 399 V C 2.084 178.280 176.094 0.169 0.000 1.064 399 V CA 1.975 64.406 62.300 0.217 0.000 1.066 399 V CB -0.917 31.092 31.823 0.310 0.000 0.667 399 V HN 0.456 nan 8.190 nan 0.000 0.461 400 Y N 1.667 122.035 120.300 0.114 0.000 2.114 400 Y HA -0.280 4.278 4.550 0.013 0.000 0.284 400 Y C 2.687 178.488 175.900 -0.165 0.000 1.143 400 Y CA 2.436 60.545 58.100 0.016 0.000 1.135 400 Y CB -0.698 37.775 38.460 0.021 0.000 0.980 400 Y HN 0.223 nan 8.280 nan 0.000 0.499 401 T N 0.793 115.342 114.554 -0.009 0.000 2.788 401 T HA -0.181 4.179 4.350 0.017 0.000 0.268 401 T C 2.067 176.629 174.700 -0.230 0.000 1.044 401 T CA 1.390 63.415 62.100 -0.126 0.000 1.139 401 T CB -0.758 68.152 68.868 0.070 0.000 0.867 401 T HN 0.506 nan 8.240 nan 0.000 0.454 402 A N 1.252 123.977 122.820 -0.157 0.000 1.969 402 A HA 0.178 4.509 4.320 0.017 0.000 0.218 402 A C 2.574 179.989 177.584 -0.282 0.000 1.169 402 A CA 1.691 53.628 52.037 -0.166 0.000 0.635 402 A CB -1.209 17.740 19.000 -0.085 0.000 0.810 402 A HN 0.506 nan 8.150 nan 0.000 0.445 403 G N -0.134 108.365 108.800 -0.501 0.000 2.414 403 G HA2 -0.177 3.793 3.960 0.017 0.000 0.215 403 G HA3 -0.177 3.793 3.960 0.017 0.000 0.215 403 G C 1.503 175.870 174.900 -0.889 0.000 1.188 403 G CA 0.815 45.390 45.100 -0.875 0.000 0.783 403 G HN 0.388 nan 8.290 nan 0.000 0.537 404 K N -0.005 119.806 120.400 -0.981 0.000 2.360 404 K HA -0.035 4.295 4.320 0.017 0.000 0.201 404 K C 1.904 178.322 176.600 -0.303 0.000 1.046 404 K CA 0.472 56.419 56.287 -0.567 0.000 0.940 404 K CB -0.510 31.665 32.500 -0.541 0.000 0.748 404 K HN 0.340 nan 8.250 nan 0.000 0.465 405 c N 0.044 118.475 118.600 -0.281 0.000 2.754 405 c HA 0.237 4.817 4.570 0.017 0.000 0.276 405 c C 1.543 175.556 174.090 -0.128 0.000 1.264 405 c CA 0.257 56.486 56.329 -0.166 0.000 1.700 405 c CB -0.786 41.638 42.510 -0.143 0.000 1.885 405 c HN 0.712 nan 8.230 nan 0.000 0.607 406 G N 0.641 109.360 108.800 -0.136 0.000 2.195 406 G HA2 -0.201 3.770 3.960 0.017 0.000 0.246 406 G HA3 -0.201 3.770 3.960 0.017 0.000 0.246 406 G C 0.117 174.983 174.900 -0.057 0.000 0.984 406 G CA -0.127 44.929 45.100 -0.074 0.000 0.633 406 G HN 0.478 nan 8.290 nan 0.000 0.525 407 L N 0.722 121.895 121.223 -0.083 0.000 2.453 407 L HA 0.669 5.019 4.340 0.017 0.000 0.261 407 L C 1.066 177.921 176.870 -0.025 0.000 1.179 407 L CA -0.552 54.251 54.840 -0.060 0.000 0.813 407 L CB 1.298 43.308 42.059 -0.082 0.000 1.110 407 L HN 0.355 nan 8.230 nan 0.000 0.466 408 V N -1.005 118.903 119.914 -0.010 0.000 3.040 408 V HA 0.653 4.783 4.120 0.017 0.000 0.312 408 V C -2.657 173.431 176.094 -0.010 0.000 1.115 408 V CA -2.180 60.133 62.300 0.022 0.000 0.998 408 V CB 1.732 33.574 31.823 0.033 0.000 1.042 408 V HN 0.562 nan 8.190 nan 0.000 0.433 409 P HA 0.287 nan 4.420 nan 0.000 0.278 409 P C 0.046 177.303 177.300 -0.071 0.000 1.238 409 P CA -0.012 63.018 63.100 -0.116 0.000 0.794 409 P CB 2.422 33.946 31.700 -0.293 0.000 0.955 410 V N 3.129 123.010 119.914 -0.056 0.000 3.251 410 V HA 0.350 4.480 4.120 0.017 0.000 0.239 410 V C 0.009 176.108 176.094 0.009 0.000 1.332 410 V CA 0.605 62.902 62.300 -0.005 0.000 1.224 410 V CB 0.150 31.989 31.823 0.027 0.000 1.004 410 V HN 0.327 nan 8.190 nan 0.000 0.464 411 L N 0.834 122.070 121.223 0.022 0.000 2.466 411 L HA 0.860 5.210 4.340 0.017 0.000 0.258 411 L C -0.699 176.200 176.870 0.047 0.000 0.973 411 L CA -0.178 54.691 54.840 0.049 0.000 0.826 411 L CB 2.006 44.135 42.059 0.116 0.000 1.372 411 L HN 0.189 nan 8.230 nan 0.000 0.409 412 A N 1.109 123.961 122.820 0.055 0.000 2.330 412 A HA 0.649 4.979 4.320 0.017 0.000 0.329 412 A C -0.732 176.866 177.584 0.024 0.000 1.135 412 A CA -0.550 51.541 52.037 0.089 0.000 0.817 412 A CB 1.120 20.241 19.000 0.201 0.000 1.269 412 A HN 0.724 nan 8.150 nan 0.000 0.469 413 E N 1.416 121.614 120.200 -0.003 0.000 2.290 413 E HA 0.118 4.478 4.350 0.017 0.000 0.277 413 E C -0.819 175.411 176.600 -0.617 0.000 1.035 413 E CA -0.297 55.958 56.400 -0.242 0.000 0.873 413 E CB 0.660 30.279 29.700 -0.136 0.000 1.029 413 E HN 0.482 nan 8.360 nan 0.000 0.419 414 N N 2.538 120.892 118.700 -0.575 0.000 2.400 414 N HA 0.209 4.960 4.740 0.017 0.000 0.288 414 N C -1.458 173.684 175.510 -0.613 0.000 1.024 414 N CA -0.241 52.479 53.050 -0.549 0.000 0.894 414 N CB 0.644 38.986 38.487 -0.241 0.000 1.173 414 N HN 0.262 nan 8.380 nan 0.000 0.487 415 Y N 0.466 120.723 120.300 -0.073 0.000 2.568 415 Y HA 0.321 4.881 4.550 0.017 0.000 0.327 415 Y C 0.624 176.480 175.900 -0.072 0.000 1.163 415 Y CA -1.167 56.874 58.100 -0.100 0.000 1.219 415 Y CB 0.499 38.896 38.460 -0.104 0.000 1.308 415 Y HN 0.343 nan 8.280 nan 0.000 0.503 416 K N 0.181 120.638 120.400 0.095 0.000 2.491 416 K HA 0.106 4.437 4.320 0.017 0.000 0.279 416 K C 0.381 176.999 176.600 0.031 0.000 1.026 416 K CA -0.015 56.290 56.287 0.030 0.000 1.070 416 K CB 0.474 32.977 32.500 0.004 0.000 0.887 416 K HN 0.562 nan 8.250 nan 0.000 0.481 417 S N 2.220 117.927 115.700 0.012 0.000 2.563 417 S HA -0.064 4.416 4.470 0.017 0.000 0.269 417 S C 2.006 176.607 174.600 0.001 0.000 1.364 417 S CA 0.709 58.914 58.200 0.008 0.000 1.010 417 S CB 0.566 63.765 63.200 -0.001 0.000 0.877 417 S HN 0.796 nan 8.310 nan 0.000 0.549 418 Q N 0.626 120.424 119.800 -0.004 0.000 2.315 418 Q HA -0.129 4.222 4.340 0.017 0.000 0.213 418 Q C 0.942 176.933 176.000 -0.016 0.000 0.994 418 Q CA 2.421 58.216 55.803 -0.014 0.000 0.906 418 Q CB -0.566 28.162 28.738 -0.017 0.000 0.918 418 Q HN 0.721 nan 8.270 nan 0.000 0.427 419 Q N -2.365 117.427 119.800 -0.013 0.000 2.518 419 Q HA 0.448 4.798 4.340 0.017 0.000 0.254 419 Q C -1.019 174.973 176.000 -0.012 0.000 0.962 419 Q CA 0.400 56.194 55.803 -0.014 0.000 0.982 419 Q CB 1.535 30.265 28.738 -0.014 0.000 1.516 419 Q HN 0.438 nan 8.270 nan 0.000 0.426 420 S N 1.579 117.272 115.700 -0.013 0.000 4.592 420 S HA -0.130 4.350 4.470 0.017 0.000 0.549 420 S C 0.280 174.874 174.600 -0.010 0.000 1.021 420 S CA 1.400 59.593 58.200 -0.012 0.000 1.085 420 S CB -0.211 62.982 63.200 -0.012 0.000 1.981 420 S HN 0.629 nan 8.310 nan 0.000 0.352 421 S N 1.067 116.761 115.700 -0.010 0.000 2.684 421 S HA 0.169 4.650 4.470 0.017 0.000 0.268 421 S C -0.860 173.735 174.600 -0.009 0.000 1.075 421 S CA -0.246 57.949 58.200 -0.009 0.000 1.184 421 S CB 0.358 63.553 63.200 -0.008 0.000 1.129 421 S HN 0.887 nan 8.310 nan 0.000 0.630 422 D N 1.728 122.122 120.400 -0.010 0.000 7.535 422 D HA -0.083 4.567 4.640 0.017 0.000 0.259 422 D C -2.877 173.417 176.300 -0.010 0.000 2.071 422 D CA 0.256 54.250 54.000 -0.010 0.000 1.897 422 D CB -0.518 40.276 40.800 -0.010 0.000 0.821 422 D HN 0.093 nan 8.370 nan 0.000 0.521 423 P HA -0.228 nan 4.420 nan 0.000 0.025 423 P C -0.007 177.288 177.300 -0.009 0.000 0.500 423 P CA 0.861 63.955 63.100 -0.010 0.000 1.034 423 P CB -0.150 31.544 31.700 -0.011 0.000 1.864 424 D N 3.236 123.631 120.400 -0.009 0.000 2.586 424 D HA -0.083 4.568 4.640 0.017 0.000 0.234 424 D C -0.614 175.682 176.300 -0.006 0.000 1.132 424 D CA -1.040 52.955 54.000 -0.007 0.000 0.860 424 D CB 0.773 41.568 40.800 -0.008 0.000 1.159 424 D HN 0.235 nan 8.370 nan 0.000 0.490 425 P HA -0.017 nan 4.420 nan 0.000 0.227 425 P C -0.051 177.249 177.300 -0.000 0.000 1.161 425 P CA 0.413 63.510 63.100 -0.004 0.000 0.788 425 P CB 0.452 32.149 31.700 -0.005 0.000 0.822 426 N N -0.767 117.935 118.700 0.004 0.000 2.380 426 N HA 0.048 4.798 4.740 0.017 0.000 0.255 426 N C 1.214 176.733 175.510 0.016 0.000 1.158 426 N CA -0.150 52.908 53.050 0.013 0.000 0.878 426 N CB -1.253 37.244 38.487 0.017 0.000 1.138 426 N HN 0.115 nan 8.380 nan 0.000 0.509 427 c N -0.754 117.849 118.600 0.004 0.000 2.413 427 c HA -0.061 4.519 4.570 0.017 0.000 0.277 427 c C 2.276 176.367 174.090 0.002 0.000 1.265 427 c CA 0.817 57.144 56.329 -0.004 0.000 1.752 427 c CB -0.750 41.749 42.510 -0.019 0.000 1.998 427 c HN 0.341 nan 8.230 nan 0.000 0.489 428 V N 0.707 120.625 119.914 0.006 0.000 2.594 428 V HA -0.171 3.960 4.120 0.017 0.000 0.253 428 V C 1.579 177.684 176.094 0.019 0.000 1.069 428 V CA 2.593 64.897 62.300 0.007 0.000 1.082 428 V CB -0.656 31.172 31.823 0.008 0.000 0.680 428 V HN 0.617 nan 8.190 nan 0.000 0.469 429 D N -1.746 118.688 120.400 0.058 0.000 2.433 429 D HA 0.125 4.776 4.640 0.017 0.000 0.211 429 D C 1.068 177.515 176.300 0.245 0.000 1.114 429 D CA -0.164 53.922 54.000 0.144 0.000 0.837 429 D CB 0.199 41.079 40.800 0.135 0.000 0.984 429 D HN 0.191 nan 8.370 nan 0.000 0.505 430 R N 2.113 122.689 120.500 0.127 0.000 2.288 430 R HA 0.189 4.540 4.340 0.017 0.000 0.330 430 R C -2.475 173.899 176.300 0.123 0.000 1.069 430 R CA -1.585 54.569 56.100 0.090 0.000 0.941 430 R CB 0.379 30.699 30.300 0.034 0.000 0.998 430 R HN -0.160 nan 8.270 nan 0.000 0.452 431 P HA -0.140 nan 4.420 nan 0.000 0.266 431 P C -0.515 176.832 177.300 0.078 0.000 1.193 431 P CA -0.102 63.083 63.100 0.141 0.000 0.770 431 P CB 0.469 32.172 31.700 0.005 0.000 0.836 432 V N 0.213 120.179 119.914 0.087 0.000 2.881 432 V HA 0.216 4.347 4.120 0.017 0.000 0.303 432 V C 0.699 176.810 176.094 0.028 0.000 1.070 432 V CA 0.143 62.468 62.300 0.043 0.000 1.074 432 V CB 0.741 32.601 31.823 0.062 0.000 1.012 432 V HN 0.520 nan 8.190 nan 0.000 0.482 433 E N 2.354 122.573 120.200 0.032 0.000 2.526 433 E HA 0.457 4.817 4.350 0.017 0.000 0.208 433 E C 0.892 177.499 176.600 0.012 0.000 0.997 433 E CA 0.385 56.792 56.400 0.013 0.000 0.961 433 E CB 0.847 30.554 29.700 0.011 0.000 1.030 433 E HN 1.416 nan 8.360 nan 0.000 0.483 434 G N 1.312 110.156 108.800 0.073 0.000 2.828 434 G HA2 -0.254 3.716 3.960 0.017 0.000 0.463 434 G HA3 -0.254 3.716 3.960 0.017 0.000 0.463 434 G C -0.753 174.245 174.900 0.163 0.000 1.394 434 G CA -0.266 44.873 45.100 0.064 0.000 0.862 434 G HN 0.214 nan 8.290 nan 0.000 0.540 435 Y N -2.715 117.583 120.300 -0.004 0.000 2.634 435 Y HA 0.814 5.375 4.550 0.018 0.000 0.340 435 Y C 0.020 175.832 175.900 -0.148 0.000 1.058 435 Y CA -1.971 56.068 58.100 -0.102 0.000 1.081 435 Y CB 1.161 39.496 38.460 -0.208 0.000 1.295 435 Y HN 0.571 nan 8.280 nan 0.000 0.487 436 L N 2.788 123.972 121.223 -0.066 0.000 2.260 436 L HA 0.674 5.025 4.340 0.017 0.000 0.289 436 L C 0.076 176.928 176.870 -0.031 0.000 1.057 436 L CA -1.014 53.723 54.840 -0.173 0.000 0.811 436 L CB 1.103 43.016 42.059 -0.244 0.000 1.184 436 L HN 0.887 nan 8.230 nan 0.000 0.429 437 A N 4.763 127.559 122.820 -0.040 0.000 2.354 437 A HA 0.610 4.940 4.320 0.017 0.000 0.281 437 A C -0.055 177.582 177.584 0.088 0.000 1.174 437 A CA -0.381 51.696 52.037 0.066 0.000 0.828 437 A CB 0.507 19.527 19.000 0.034 0.000 1.099 437 A HN 0.581 nan 8.150 nan 0.000 0.516 438 V N -0.893 119.083 119.914 0.103 0.000 3.158 438 V HA 0.974 5.104 4.120 0.017 0.000 0.311 438 V C -0.063 176.088 176.094 0.094 0.000 1.181 438 V CA -0.577 61.769 62.300 0.077 0.000 1.054 438 V CB 1.621 33.466 31.823 0.037 0.000 1.085 438 V HN 1.603 nan 8.190 nan 0.000 0.446 439 A N 1.263 124.104 122.820 0.035 0.000 2.310 439 A HA 0.810 5.140 4.320 0.017 0.000 0.304 439 A C -0.647 176.892 177.584 -0.075 0.000 1.231 439 A CA -0.560 51.435 52.037 -0.071 0.000 0.799 439 A CB 0.899 19.936 19.000 0.061 0.000 1.162 439 A HN 1.221 nan 8.150 nan 0.000 0.486 440 V N 3.236 123.080 119.914 -0.116 0.000 2.539 440 V HA 0.659 4.790 4.120 0.017 0.000 0.292 440 V C 0.371 176.456 176.094 -0.014 0.000 1.045 440 V CA -0.257 62.035 62.300 -0.014 0.000 0.945 440 V CB 1.172 33.015 31.823 0.033 0.000 0.993 440 V HN 1.070 nan 8.190 nan 0.000 0.464 441 V N 2.017 121.990 119.914 0.100 0.000 3.181 441 V HA 0.673 4.804 4.120 0.017 0.000 0.308 441 V C -0.459 175.786 176.094 0.253 0.000 1.214 441 V CA -1.446 60.921 62.300 0.111 0.000 1.053 441 V CB 2.082 33.942 31.823 0.062 0.000 1.069 441 V HN 0.760 nan 8.190 nan 0.000 0.441 442 R N 0.847 121.451 120.500 0.173 0.000 2.438 442 R HA 0.370 4.721 4.340 0.017 0.000 0.287 442 R C 1.402 177.700 176.300 -0.004 0.000 1.077 442 R CA -0.360 55.783 56.100 0.071 0.000 1.034 442 R CB 0.685 30.985 30.300 -0.001 0.000 0.993 442 R HN 0.778 nan 8.270 nan 0.000 0.459 443 R N 1.521 121.964 120.500 -0.094 0.000 2.103 443 R HA -0.187 4.163 4.340 0.017 0.000 0.242 443 R C 1.763 178.036 176.300 -0.044 0.000 1.142 443 R CA 2.439 58.504 56.100 -0.059 0.000 0.960 443 R CB -0.205 30.034 30.300 -0.102 0.000 0.858 443 R HN 0.786 nan 8.270 nan 0.000 0.439 444 S N 0.225 115.886 115.700 -0.066 0.000 2.419 444 S HA -0.115 4.365 4.470 0.017 0.000 0.235 444 S C 0.415 175.004 174.600 -0.019 0.000 1.019 444 S CA 1.153 59.327 58.200 -0.043 0.000 0.982 444 S CB -0.115 63.053 63.200 -0.053 0.000 0.789 444 S HN 0.228 nan 8.310 nan 0.000 0.490 445 D N 2.710 123.104 120.400 -0.009 0.000 2.801 445 D HA 0.195 4.845 4.640 0.017 0.000 0.232 445 D C 1.459 177.768 176.300 0.013 0.000 1.128 445 D CA 0.500 54.504 54.000 0.006 0.000 1.003 445 D CB 0.064 40.872 40.800 0.013 0.000 1.110 445 D HN 0.612 nan 8.370 nan 0.000 0.477 446 T N -2.658 111.900 114.554 0.008 0.000 2.802 446 T HA -0.260 4.101 4.350 0.017 0.000 0.269 446 T C 1.810 176.522 174.700 0.020 0.000 1.062 446 T CA 1.590 63.697 62.100 0.013 0.000 1.133 446 T CB -0.193 68.679 68.868 0.006 0.000 0.852 446 T HN 0.224 nan 8.240 nan 0.000 0.485 447 S N 0.405 116.117 115.700 0.019 0.000 2.528 447 S HA 0.296 4.777 4.470 0.017 0.000 0.219 447 S C 0.771 175.389 174.600 0.030 0.000 0.985 447 S CA -0.561 57.652 58.200 0.022 0.000 0.914 447 S CB -0.358 62.852 63.200 0.016 0.000 0.776 447 S HN 0.366 nan 8.310 nan 0.000 0.526 448 L N 4.298 125.542 121.223 0.036 0.000 2.433 448 L HA 0.408 4.758 4.340 0.017 0.000 0.275 448 L C 0.414 177.327 176.870 0.072 0.000 1.128 448 L CA 0.918 55.787 54.840 0.049 0.000 0.875 448 L CB 0.132 42.220 42.059 0.048 0.000 1.171 448 L HN 0.571 nan 8.230 nan 0.000 0.463 449 T N 1.997 116.601 114.554 0.084 0.000 2.742 449 T HA 0.228 4.588 4.350 0.017 0.000 0.282 449 T C 0.798 175.613 174.700 0.191 0.000 1.025 449 T CA -0.642 61.536 62.100 0.131 0.000 1.020 449 T CB 0.847 69.778 68.868 0.105 0.000 1.317 449 T HN 0.658 nan 8.240 nan 0.000 0.538 450 W N 0.874 122.206 121.300 0.053 0.000 2.436 450 W HA -0.037 4.632 4.660 0.016 0.000 0.284 450 W C 1.003 177.560 176.519 0.063 0.000 1.225 450 W CA 0.856 58.247 57.345 0.076 0.000 1.271 450 W CB -0.179 29.323 29.460 0.070 0.000 1.114 450 W HN 0.627 nan 8.180 nan 0.000 0.559 451 N N 0.574 119.284 118.700 0.017 0.000 2.550 451 N HA -0.117 4.634 4.740 0.017 0.000 0.186 451 N C 1.078 176.504 175.510 -0.141 0.000 1.110 451 N CA 1.557 54.549 53.050 -0.097 0.000 0.912 451 N CB -0.099 38.393 38.487 0.007 0.000 0.968 451 N HN 0.119 nan 8.380 nan 0.000 0.448 452 S N -1.519 114.118 115.700 -0.106 0.000 2.941 452 S HA 0.177 4.658 4.470 0.017 0.000 0.251 452 S C 0.909 175.471 174.600 -0.064 0.000 1.029 452 S CA -0.561 57.590 58.200 -0.081 0.000 1.062 452 S CB 0.085 63.269 63.200 -0.026 0.000 0.977 452 S HN -0.031 nan 8.310 nan 0.000 0.552 453 V N 1.693 121.532 119.914 -0.126 0.000 2.788 453 V HA 0.196 4.326 4.120 0.017 0.000 0.251 453 V C 0.676 176.805 176.094 0.058 0.000 1.068 453 V CA 0.828 63.128 62.300 0.001 0.000 1.090 453 V CB -0.448 31.380 31.823 0.008 0.000 0.710 453 V HN 0.508 nan 8.190 nan 0.000 0.467 454 K N 0.394 120.702 120.400 -0.154 0.000 2.527 454 K HA 0.262 4.593 4.320 0.017 0.000 0.278 454 K C 1.223 177.776 176.600 -0.079 0.000 0.981 454 K CA 0.810 56.953 56.287 -0.241 0.000 1.009 454 K CB -0.120 32.191 32.500 -0.315 0.000 0.895 454 K HN 0.469 nan 8.250 nan 0.000 0.493 455 G N 1.179 109.940 108.800 -0.065 0.000 2.245 455 G HA2 -0.300 3.670 3.960 0.017 0.000 0.264 455 G HA3 -0.300 3.670 3.960 0.017 0.000 0.264 455 G C 0.140 175.133 174.900 0.155 0.000 0.985 455 G CA 0.644 45.771 45.100 0.044 0.000 0.625 455 G HN 0.472 nan 8.290 nan 0.000 0.536 456 K N 0.453 120.999 120.400 0.244 0.000 2.318 456 K HA 0.660 4.991 4.320 0.017 0.000 0.243 456 K C 0.687 177.454 176.600 0.279 0.000 1.047 456 K CA -0.182 56.238 56.287 0.222 0.000 0.937 456 K CB 0.226 32.832 32.500 0.177 0.000 1.225 456 K HN 0.261 nan 8.250 nan 0.000 0.506 457 K N 0.429 120.916 120.400 0.146 0.000 2.201 457 K HA 0.299 4.630 4.320 0.017 0.000 0.278 457 K C -0.560 176.017 176.600 -0.040 0.000 1.027 457 K CA -0.416 55.928 56.287 0.095 0.000 0.909 457 K CB 1.200 33.733 32.500 0.054 0.000 1.062 457 K HN 0.644 nan 8.250 nan 0.000 0.465 458 S N 0.852 116.478 115.700 -0.123 0.000 2.607 458 S HA 0.590 5.071 4.470 0.017 0.000 0.303 458 S C -0.553 173.913 174.600 -0.223 0.000 1.086 458 S CA -0.929 57.046 58.200 -0.376 0.000 0.995 458 S CB 1.158 63.768 63.200 -0.984 0.000 1.084 458 S HN 0.566 nan 8.310 nan 0.000 0.507 459 c N 2.855 121.243 118.600 -0.354 0.000 2.369 459 c HA 0.660 5.240 4.570 0.017 0.000 0.322 459 c C -0.446 173.493 174.090 -0.252 0.000 1.258 459 c CA -0.569 55.631 56.329 -0.215 0.000 1.487 459 c CB -0.148 42.208 42.510 -0.255 0.000 2.165 459 c HN 0.903 nan 8.230 nan 0.000 0.483 460 H N 1.244 120.397 119.070 0.139 0.000 2.572 460 H HA 0.248 4.814 4.556 0.018 0.000 0.359 460 H C 0.974 176.365 175.328 0.104 0.000 1.134 460 H CA 0.000 56.172 56.048 0.206 0.000 1.187 460 H CB 2.042 31.984 29.762 0.300 0.000 1.597 460 H HN 0.733 nan 8.280 nan 0.000 0.524 461 T N 0.413 115.061 114.554 0.156 0.000 2.720 461 T HA 0.086 4.446 4.350 0.017 0.000 0.268 461 T C 0.830 175.493 174.700 -0.061 0.000 1.037 461 T CA 0.934 62.989 62.100 -0.074 0.000 1.144 461 T CB 0.151 68.876 68.868 -0.239 0.000 0.864 461 T HN 0.761 nan 8.240 nan 0.000 0.444 462 A N -0.765 122.098 122.820 0.071 0.000 2.522 462 A HA 0.555 4.885 4.320 0.017 0.000 0.294 462 A C -0.828 176.718 177.584 -0.063 0.000 1.001 462 A CA -0.344 51.745 52.037 0.088 0.000 0.642 462 A CB 0.678 19.812 19.000 0.224 0.000 1.326 462 A HN 0.703 nan 8.150 nan 0.000 0.435 463 V N 1.374 121.100 119.914 -0.314 0.000 2.715 463 V HA 0.487 4.617 4.120 0.017 0.000 0.299 463 V C 0.617 176.340 176.094 -0.619 0.000 1.054 463 V CA 1.859 63.591 62.300 -0.947 0.000 1.077 463 V CB 0.600 31.736 31.823 -1.146 0.000 0.972 463 V HN 1.153 nan 8.190 nan 0.000 0.484 464 D N 2.554 122.498 120.400 -0.759 0.000 2.876 464 D HA -0.138 4.513 4.640 0.017 0.000 0.196 464 D C 0.448 176.603 176.300 -0.241 0.000 1.014 464 D CA 1.125 54.950 54.000 -0.293 0.000 1.012 464 D CB -0.664 40.034 40.800 -0.170 0.000 1.080 464 D HN 0.744 nan 8.370 nan 0.000 0.438 465 R N 0.253 120.637 120.500 -0.194 0.000 2.532 465 R HA 0.474 4.825 4.340 0.017 0.000 0.272 465 R C 1.588 177.933 176.300 0.075 0.000 1.032 465 R CA -0.071 55.907 56.100 -0.203 0.000 1.089 465 R CB 0.693 30.859 30.300 -0.223 0.000 1.098 465 R HN -0.083 nan 8.270 nan 0.000 0.526 466 T N 1.237 115.868 114.554 0.128 0.000 2.545 466 T HA -0.230 4.131 4.350 0.017 0.000 0.261 466 T C 1.857 176.673 174.700 0.194 0.000 1.097 466 T CA 1.811 64.038 62.100 0.212 0.000 1.189 466 T CB -0.316 68.650 68.868 0.163 0.000 0.863 466 T HN 0.739 nan 8.240 nan 0.000 0.405 467 A N 1.305 124.278 122.820 0.256 0.000 1.902 467 A HA 0.138 4.468 4.320 0.017 0.000 0.217 467 A C 2.605 180.359 177.584 0.284 0.000 1.181 467 A CA 1.859 54.062 52.037 0.277 0.000 0.623 467 A CB -1.349 17.902 19.000 0.419 0.000 0.818 467 A HN 0.554 nan 8.150 nan 0.000 0.443 468 G N -3.117 105.848 108.800 0.275 0.000 2.534 468 G HA2 -0.027 3.943 3.960 0.017 0.000 0.217 468 G HA3 -0.027 3.943 3.960 0.017 0.000 0.217 468 G C 1.183 176.353 174.900 0.449 0.000 1.128 468 G CA 0.978 46.285 45.100 0.345 0.000 0.784 468 G HN 0.648 nan 8.290 nan 0.000 0.542 469 W N -0.445 120.886 121.300 0.052 0.000 5.240 469 W HA 0.059 4.728 4.660 0.015 0.000 0.175 469 W C 1.332 177.789 176.519 -0.103 0.000 1.922 469 W CA 0.166 57.475 57.345 -0.061 0.000 2.107 469 W CB -0.414 28.961 29.460 -0.141 0.000 0.882 469 W HN 0.038 nan 8.180 nan 0.000 1.029 470 N N 1.862 120.671 118.700 0.181 0.000 2.132 470 N HA -0.197 4.554 4.740 0.017 0.000 0.191 470 N C 1.628 177.144 175.510 0.011 0.000 1.015 470 N CA 2.541 55.631 53.050 0.066 0.000 0.864 470 N CB -0.658 37.937 38.487 0.181 0.000 1.006 470 N HN 0.306 nan 8.380 nan 0.000 0.430 471 I N 1.039 121.642 120.570 0.054 0.000 2.339 471 I HA -0.088 4.092 4.170 0.017 0.000 0.245 471 I C -0.682 175.428 176.117 -0.012 0.000 1.096 471 I CA 0.711 62.035 61.300 0.040 0.000 1.408 471 I CB -1.265 36.763 38.000 0.046 0.000 1.092 471 I HN 0.075 nan 8.210 nan 0.000 0.423 472 P HA -0.128 nan 4.420 nan 0.000 0.216 472 P C 1.757 179.013 177.300 -0.072 0.000 1.153 472 P CA 1.546 64.567 63.100 -0.132 0.000 0.844 472 P CB -0.073 31.155 31.700 -0.787 0.000 0.787 473 M N -0.426 118.981 119.600 -0.322 0.000 2.229 473 M HA 0.028 4.519 4.480 0.017 0.000 0.264 473 M C 2.394 178.683 176.300 -0.019 0.000 1.063 473 M CA 1.540 56.630 55.300 -0.351 0.000 1.114 473 M CB -2.333 29.507 32.600 -1.266 0.000 1.387 473 M HN -0.013 nan 8.290 nan 0.000 0.420 474 G N -0.013 108.759 108.800 -0.047 0.000 2.408 474 G HA2 -0.095 3.876 3.960 0.017 0.000 0.217 474 G HA3 -0.095 3.876 3.960 0.017 0.000 0.217 474 G C 1.737 176.762 174.900 0.209 0.000 1.150 474 G CA 0.265 45.422 45.100 0.096 0.000 0.776 474 G HN 0.383 nan 8.290 nan 0.000 0.542 475 L N -0.089 121.245 121.223 0.186 0.000 2.027 475 L HA 0.016 4.367 4.340 0.017 0.000 0.206 475 L C 2.896 179.915 176.870 0.249 0.000 1.074 475 L CA 0.658 55.638 54.840 0.233 0.000 0.745 475 L CB -0.367 41.869 42.059 0.296 0.000 0.898 475 L HN 0.193 nan 8.230 nan 0.000 0.433 476 L N -1.391 119.979 121.223 0.246 0.000 2.056 476 L HA -0.220 4.131 4.340 0.017 0.000 0.207 476 L C 2.570 179.482 176.870 0.070 0.000 1.078 476 L CA 1.134 56.010 54.840 0.059 0.000 0.749 476 L CB -0.604 41.406 42.059 -0.082 0.000 0.901 476 L HN 0.178 nan 8.230 nan 0.000 0.433 477 F N 1.699 121.777 119.950 0.213 0.000 2.171 477 F HA -0.252 4.283 4.527 0.014 0.000 0.300 477 F C 2.261 178.126 175.800 0.108 0.000 1.090 477 F CA 1.828 59.984 58.000 0.259 0.000 1.293 477 F CB -0.300 38.926 39.000 0.377 0.000 1.013 477 F HN 0.109 nan 8.300 nan 0.000 0.486 478 N N -0.028 118.796 118.700 0.206 0.000 2.289 478 N HA -0.198 4.552 4.740 0.017 0.000 0.184 478 N C 1.727 177.197 175.510 -0.067 0.000 1.016 478 N CA 1.569 54.669 53.050 0.082 0.000 0.872 478 N CB -0.123 38.452 38.487 0.146 0.000 0.973 478 N HN 0.534 nan 8.380 nan 0.000 0.433 479 Q N -1.150 118.603 119.800 -0.079 0.000 1.984 479 Q HA -0.060 4.291 4.340 0.017 0.000 0.196 479 Q C 2.063 177.951 176.000 -0.188 0.000 0.975 479 Q CA 1.980 57.715 55.803 -0.114 0.000 0.827 479 Q CB -0.212 28.459 28.738 -0.113 0.000 0.894 479 Q HN 0.600 nan 8.270 nan 0.000 0.438 480 T N -3.398 111.001 114.554 -0.258 0.000 2.985 480 T HA 0.102 4.463 4.350 0.017 0.000 0.266 480 T C 1.518 176.018 174.700 -0.334 0.000 1.076 480 T CA 0.843 62.779 62.100 -0.273 0.000 1.135 480 T CB -0.019 68.667 68.868 -0.303 0.000 0.890 480 T HN 0.536 nan 8.240 nan 0.000 0.480 481 G N 0.913 109.367 108.800 -0.576 0.000 2.168 481 G HA2 -0.279 3.692 3.960 0.017 0.000 0.263 481 G HA3 -0.279 3.692 3.960 0.017 0.000 0.263 481 G C 0.226 174.763 174.900 -0.605 0.000 0.977 481 G CA 0.522 45.131 45.100 -0.820 0.000 0.659 481 G HN 1.034 nan 8.290 nan 0.000 0.533 482 S N -1.228 114.267 115.700 -0.341 0.000 2.545 482 S HA 0.416 4.896 4.470 0.017 0.000 0.275 482 S C 1.494 176.148 174.600 0.089 0.000 1.299 482 S CA 0.163 58.321 58.200 -0.070 0.000 1.048 482 S CB 0.910 64.108 63.200 -0.004 0.000 0.938 482 S HN 0.551 nan 8.310 nan 0.000 0.496 483 c N 3.874 122.463 118.600 -0.018 0.000 2.618 483 c HA 0.316 4.897 4.570 0.017 0.000 0.264 483 c C 1.290 175.039 174.090 -0.568 0.000 1.334 483 c CA -0.187 55.942 56.329 -0.332 0.000 1.731 483 c CB -1.370 41.031 42.510 -0.181 0.000 1.852 483 c HN 0.839 nan 8.230 nan 0.000 0.566 484 K N 1.355 121.631 120.400 -0.206 0.000 2.243 484 K HA 0.136 4.467 4.320 0.017 0.000 0.232 484 K C 0.551 177.111 176.600 -0.066 0.000 1.237 484 K CA -0.265 55.962 56.287 -0.100 0.000 1.161 484 K CB -0.945 31.563 32.500 0.013 0.000 1.505 484 K HN 0.279 nan 8.250 nan 0.000 0.271 485 F N 0.592 120.452 119.950 -0.149 0.000 2.250 485 F HA -0.209 4.328 4.527 0.016 0.000 0.301 485 F C 1.706 177.371 175.800 -0.224 0.000 1.077 485 F CA 1.268 58.950 58.000 -0.530 0.000 1.348 485 F CB -0.367 38.453 39.000 -0.300 0.000 1.040 485 F HN 0.539 nan 8.300 nan 0.000 0.509 486 D N -0.115 120.385 120.400 0.165 0.000 2.324 486 D HA -0.096 4.555 4.640 0.017 0.000 0.235 486 D C 0.786 177.193 176.300 0.178 0.000 1.095 486 D CA 0.503 54.614 54.000 0.186 0.000 0.871 486 D CB -0.483 40.413 40.800 0.160 0.000 0.906 486 D HN 0.424 nan 8.370 nan 0.000 0.522 487 E N -1.262 119.054 120.200 0.193 0.000 2.601 487 E HA 0.033 4.394 4.350 0.017 0.000 0.219 487 E C 0.586 177.291 176.600 0.175 0.000 0.964 487 E CA -0.328 56.173 56.400 0.168 0.000 1.050 487 E CB 0.232 30.006 29.700 0.123 0.000 1.068 487 E HN 0.089 nan 8.360 nan 0.000 0.496 488 Y N 0.042 120.279 120.300 -0.105 0.000 2.181 488 Y HA -0.055 4.505 4.550 0.016 0.000 0.288 488 Y C 0.672 176.156 175.900 -0.694 0.000 1.146 488 Y CA 0.771 58.611 58.100 -0.433 0.000 1.164 488 Y CB 0.046 38.179 38.460 -0.545 0.000 0.982 488 Y HN -0.099 nan 8.280 nan 0.000 0.515 489 F N -1.296 118.810 119.950 0.260 0.000 2.551 489 F HA 0.266 4.803 4.527 0.017 0.000 0.316 489 F C 1.357 177.249 175.800 0.154 0.000 1.089 489 F CA -0.888 57.225 58.000 0.189 0.000 0.915 489 F CB 1.329 40.474 39.000 0.242 0.000 1.186 489 F HN -0.257 nan 8.300 nan 0.000 0.456 490 S N 1.322 117.189 115.700 0.278 0.000 2.372 490 S HA -0.168 4.313 4.470 0.017 0.000 0.227 490 S C 0.134 174.852 174.600 0.197 0.000 1.044 490 S CA 1.486 59.797 58.200 0.185 0.000 1.050 490 S CB -0.596 62.689 63.200 0.142 0.000 0.901 490 S HN 0.755 nan 8.310 nan 0.000 0.447 491 Q N -0.926 119.014 119.800 0.234 0.000 2.594 491 Q HA 0.648 4.998 4.340 0.017 0.000 0.278 491 Q C -1.461 174.669 176.000 0.217 0.000 0.961 491 Q CA -0.755 55.171 55.803 0.206 0.000 0.844 491 Q CB 1.547 30.373 28.738 0.145 0.000 1.475 491 Q HN 0.377 nan 8.270 nan 0.000 0.389 492 S N -0.300 115.530 115.700 0.217 0.000 2.703 492 S HA 0.675 5.156 4.470 0.017 0.000 0.273 492 S C -1.382 173.350 174.600 0.220 0.000 1.178 492 S CA -0.740 57.588 58.200 0.214 0.000 0.838 492 S CB 1.443 64.823 63.200 0.300 0.000 1.178 492 S HN 1.051 nan 8.310 nan 0.000 0.494 493 c N 1.466 120.212 118.600 0.244 0.000 2.316 493 c HA 0.859 5.440 4.570 0.017 0.000 0.324 493 c C -0.032 174.241 174.090 0.305 0.000 1.226 493 c CA 0.314 56.790 56.329 0.246 0.000 1.450 493 c CB -0.548 42.130 42.510 0.279 0.000 2.123 493 c HN 1.193 nan 8.230 nan 0.000 0.454 494 A N 7.819 130.784 122.820 0.242 0.000 2.893 494 A HA 0.634 4.964 4.320 0.017 0.000 0.333 494 A C -2.739 174.893 177.584 0.079 0.000 1.152 494 A CA -1.093 51.057 52.037 0.189 0.000 0.782 494 A CB 0.137 19.190 19.000 0.087 0.000 1.108 494 A HN 0.701 nan 8.150 nan 0.000 0.469 495 P HA 0.175 nan 4.420 nan 0.000 0.263 495 P C 1.216 178.532 177.300 0.026 0.000 1.168 495 P CA 2.433 65.606 63.100 0.120 0.000 0.759 495 P CB 0.601 32.474 31.700 0.289 0.000 0.782 496 G N 1.024 109.812 108.800 -0.021 0.000 2.179 496 G HA2 -0.192 3.778 3.960 0.017 0.000 0.220 496 G HA3 -0.192 3.778 3.960 0.017 0.000 0.220 496 G C 0.455 175.287 174.900 -0.114 0.000 0.990 496 G CA -0.005 45.051 45.100 -0.074 0.000 0.646 496 G HN 0.575 nan 8.290 nan 0.000 0.517 497 S N -0.087 115.556 115.700 -0.096 0.000 2.713 497 S HA 0.532 5.012 4.470 0.017 0.000 0.277 497 S C -0.177 174.406 174.600 -0.030 0.000 1.168 497 S CA -0.177 57.974 58.200 -0.082 0.000 0.994 497 S CB 1.321 64.489 63.200 -0.054 0.000 1.054 497 S HN 0.390 nan 8.310 nan 0.000 0.555 498 D N 1.158 121.554 120.400 -0.007 0.000 2.358 498 D HA 0.199 4.849 4.640 0.017 0.000 0.258 498 D C -1.795 174.515 176.300 0.017 0.000 1.223 498 D CA -1.893 52.111 54.000 0.006 0.000 0.886 498 D CB 0.988 41.798 40.800 0.017 0.000 1.120 498 D HN -0.028 nan 8.370 nan 0.000 0.482 499 P HA -0.175 nan 4.420 nan 0.000 0.217 499 P C 1.161 178.476 177.300 0.025 0.000 1.148 499 P CA 1.919 65.028 63.100 0.016 0.000 0.828 499 P CB 0.157 31.859 31.700 0.004 0.000 0.783 500 R N -0.394 120.120 120.500 0.024 0.000 2.299 500 R HA 0.153 4.503 4.340 0.017 0.000 0.197 500 R C 1.461 177.785 176.300 0.041 0.000 0.971 500 R CA 0.670 56.787 56.100 0.029 0.000 1.030 500 R CB -1.384 28.930 30.300 0.023 0.000 0.932 500 R HN 0.249 nan 8.270 nan 0.000 0.477 501 S N -0.038 115.691 115.700 0.048 0.000 2.632 501 S HA 0.134 4.614 4.470 0.017 0.000 0.267 501 S C 0.564 175.214 174.600 0.083 0.000 1.276 501 S CA -0.252 57.988 58.200 0.066 0.000 0.998 501 S CB 0.780 64.023 63.200 0.071 0.000 0.953 501 S HN 0.572 nan 8.310 nan 0.000 0.547 502 N N 1.820 120.582 118.700 0.102 0.000 2.459 502 N HA 0.110 4.860 4.740 0.017 0.000 0.181 502 N C 1.255 176.857 175.510 0.152 0.000 1.046 502 N CA 0.472 53.594 53.050 0.121 0.000 0.904 502 N CB -0.258 38.307 38.487 0.130 0.000 0.964 502 N HN 0.496 nan 8.380 nan 0.000 0.444 503 L N -0.734 120.584 121.223 0.158 0.000 2.362 503 L HA -0.078 4.273 4.340 0.017 0.000 0.219 503 L C 0.954 177.916 176.870 0.153 0.000 1.134 503 L CA 0.523 55.474 54.840 0.185 0.000 0.807 503 L CB -0.115 42.047 42.059 0.172 0.000 0.927 503 L HN 0.342 nan 8.230 nan 0.000 0.447 504 c N -1.673 116.997 118.600 0.117 0.000 3.065 504 c HA 0.290 4.871 4.570 0.017 0.000 0.285 504 c C 2.799 176.947 174.090 0.097 0.000 1.257 504 c CA -0.096 56.292 56.329 0.098 0.000 1.691 504 c CB -0.205 42.342 42.510 0.062 0.000 2.089 504 c HN 0.565 nan 8.230 nan 0.000 0.630 505 A N 1.392 124.273 122.820 0.102 0.000 1.881 505 A HA -0.221 4.110 4.320 0.017 0.000 0.219 505 A C 1.752 179.394 177.584 0.097 0.000 1.215 505 A CA 1.975 54.066 52.037 0.090 0.000 0.648 505 A CB -0.662 18.395 19.000 0.096 0.000 0.832 505 A HN 0.438 nan 8.150 nan 0.000 0.455 506 L N -0.068 121.234 121.223 0.131 0.000 2.275 506 L HA -0.050 4.301 4.340 0.017 0.000 0.215 506 L C 1.289 178.283 176.870 0.207 0.000 1.119 506 L CA 0.088 55.028 54.840 0.167 0.000 0.790 506 L CB -1.419 40.746 42.059 0.177 0.000 0.919 506 L HN 0.418 nan 8.230 nan 0.000 0.443 507 c N 0.275 118.971 118.600 0.159 0.000 2.703 507 c HA 0.065 4.645 4.570 0.017 0.000 0.411 507 c C 1.988 176.019 174.090 -0.098 0.000 1.290 507 c CA -0.273 56.105 56.329 0.082 0.000 2.054 507 c CB -0.354 42.201 42.510 0.075 0.000 2.732 507 c HN 0.523 nan 8.230 nan 0.000 0.650 508 I N -0.194 120.187 120.570 -0.315 0.000 4.102 508 I HA 0.440 4.621 4.170 0.017 0.000 0.325 508 I C 0.935 176.923 176.117 -0.215 0.000 1.471 508 I CA 0.401 61.518 61.300 -0.304 0.000 1.133 508 I CB -0.832 36.868 38.000 -0.500 0.000 1.184 508 I HN 0.871 nan 8.210 nan 0.000 0.451 509 G N 3.187 111.892 108.800 -0.157 0.000 2.591 509 G HA2 -0.354 3.617 3.960 0.017 0.000 0.278 509 G HA3 -0.354 3.617 3.960 0.017 0.000 0.278 509 G C -0.294 174.542 174.900 -0.106 0.000 1.293 509 G CA 0.698 45.738 45.100 -0.100 0.000 0.930 509 G HN 0.810 nan 8.290 nan 0.000 0.562 510 D N -0.835 119.524 120.400 -0.067 0.000 2.469 510 D HA 0.482 5.132 4.640 0.017 0.000 0.278 510 D C 1.430 177.701 176.300 -0.049 0.000 1.231 510 D CA 0.261 54.231 54.000 -0.050 0.000 1.075 510 D CB -0.050 40.734 40.800 -0.026 0.000 1.121 510 D HN 0.444 nan 8.370 nan 0.000 0.571 511 E N -1.056 119.129 120.200 -0.025 0.000 2.070 511 E HA -0.200 4.160 4.350 0.017 0.000 0.197 511 E C 1.941 178.530 176.600 -0.019 0.000 1.004 511 E CA 1.625 58.016 56.400 -0.016 0.000 0.805 511 E CB -0.316 29.386 29.700 0.002 0.000 0.744 511 E HN 0.410 nan 8.360 nan 0.000 0.451 512 Q N -1.103 118.687 119.800 -0.017 0.000 2.488 512 Q HA 0.154 4.504 4.340 0.017 0.000 0.211 512 Q C 0.869 176.855 176.000 -0.023 0.000 0.967 512 Q CA 0.845 56.639 55.803 -0.016 0.000 0.926 512 Q CB 0.329 29.060 28.738 -0.012 0.000 0.992 512 Q HN 0.390 nan 8.270 nan 0.000 0.506 513 G N -0.284 108.495 108.800 -0.035 0.000 2.149 513 G HA2 -0.226 3.744 3.960 0.017 0.000 0.235 513 G HA3 -0.226 3.744 3.960 0.017 0.000 0.235 513 G C -0.179 174.699 174.900 -0.038 0.000 1.018 513 G CA -0.003 45.071 45.100 -0.044 0.000 0.728 513 G HN 0.183 nan 8.290 nan 0.000 0.508 514 E N 0.083 120.262 120.200 -0.035 0.000 2.302 514 E HA 0.392 4.752 4.350 0.017 0.000 0.255 514 E C 0.969 177.546 176.600 -0.038 0.000 1.099 514 E CA -0.716 55.666 56.400 -0.031 0.000 0.929 514 E CB 0.224 29.909 29.700 -0.025 0.000 1.203 514 E HN 0.195 nan 8.360 nan 0.000 0.459 515 N N 0.671 119.350 118.700 -0.035 0.000 2.714 515 N HA -0.213 4.537 4.740 0.017 0.000 0.252 515 N C -0.495 174.990 175.510 -0.042 0.000 1.014 515 N CA 0.769 53.794 53.050 -0.041 0.000 0.735 515 N CB -1.061 37.398 38.487 -0.047 0.000 0.924 515 N HN 0.314 nan 8.380 nan 0.000 0.540 516 K N -0.089 120.289 120.400 -0.035 0.000 2.416 516 K HA 0.183 4.514 4.320 0.017 0.000 0.283 516 K C 0.945 177.535 176.600 -0.016 0.000 1.037 516 K CA 0.343 56.611 56.287 -0.031 0.000 0.995 516 K CB 0.151 32.636 32.500 -0.024 0.000 0.938 516 K HN 0.386 nan 8.250 nan 0.000 0.475 517 c N 2.647 121.246 118.600 -0.001 0.000 4.400 517 c HA -0.159 4.421 4.570 0.017 0.000 0.275 517 c C 0.202 174.289 174.090 -0.004 0.000 1.391 517 c CA 0.275 56.616 56.329 0.021 0.000 1.816 517 c CB -2.224 40.299 42.510 0.023 0.000 1.404 517 c HN 0.571 nan 8.230 nan 0.000 0.754 518 V N 2.619 122.511 119.914 -0.035 0.000 2.715 518 V HA 0.246 4.376 4.120 0.017 0.000 0.299 518 V C -0.926 175.090 176.094 -0.131 0.000 1.054 518 V CA 0.146 62.398 62.300 -0.080 0.000 1.077 518 V CB 1.096 32.862 31.823 -0.094 0.000 0.972 518 V HN 0.383 nan 8.190 nan 0.000 0.484 519 P HA 0.167 nan 4.420 nan 0.000 0.220 519 P C -0.945 175.879 177.300 -0.793 0.000 1.778 519 P CA -0.033 62.895 63.100 -0.286 0.000 0.912 519 P CB -0.233 31.414 31.700 -0.089 0.000 1.861 520 N N -2.134 115.984 118.700 -0.970 0.000 2.934 520 N HA 0.121 4.872 4.740 0.017 0.000 0.253 520 N C 0.711 175.827 175.510 -0.656 0.000 1.466 520 N CA -0.762 51.702 53.050 -0.977 0.000 0.858 520 N CB -0.005 38.250 38.487 -0.386 0.000 1.459 520 N HN -0.233 nan 8.380 nan 0.000 0.532 521 S N -0.901 114.686 115.700 -0.187 0.000 2.493 521 S HA -0.172 4.308 4.470 0.017 0.000 0.243 521 S C 0.915 175.547 174.600 0.053 0.000 0.991 521 S CA 0.675 58.946 58.200 0.119 0.000 0.957 521 S CB -0.768 62.532 63.200 0.167 0.000 0.756 521 S HN 0.550 nan 8.310 nan 0.000 0.521 522 N N 1.852 120.534 118.700 -0.030 0.000 2.166 522 N HA -0.063 4.687 4.740 0.017 0.000 0.186 522 N C 0.665 176.167 175.510 -0.013 0.000 1.019 522 N CA 1.147 54.186 53.050 -0.019 0.000 0.856 522 N CB -0.434 38.028 38.487 -0.043 0.000 0.993 522 N HN 0.709 nan 8.380 nan 0.000 0.426 523 E N 1.430 121.622 120.200 -0.014 0.000 2.217 523 E HA 0.075 4.435 4.350 0.017 0.000 0.279 523 E C 0.636 177.272 176.600 0.061 0.000 1.068 523 E CA -0.006 56.397 56.400 0.005 0.000 0.882 523 E CB 0.458 30.178 29.700 0.034 0.000 1.039 523 E HN 0.035 nan 8.360 nan 0.000 0.418 524 R N 3.332 123.816 120.500 -0.027 0.000 2.200 524 R HA -0.139 4.211 4.340 0.017 0.000 0.234 524 R C 0.357 176.734 176.300 0.127 0.000 1.127 524 R CA 1.045 57.138 56.100 -0.012 0.000 0.989 524 R CB -0.096 30.122 30.300 -0.135 0.000 0.869 524 R HN 0.576 nan 8.270 nan 0.000 0.459 525 Y N -1.115 119.179 120.300 -0.011 0.000 2.583 525 Y HA 0.107 4.667 4.550 0.017 0.000 0.294 525 Y C -0.164 175.766 175.900 0.050 0.000 1.170 525 Y CA -1.526 56.555 58.100 -0.032 0.000 1.265 525 Y CB -0.852 37.588 38.460 -0.033 0.000 1.119 525 Y HN -0.012 nan 8.280 nan 0.000 0.522 526 Y N 0.731 121.105 120.300 0.123 0.000 2.301 526 Y HA 0.531 5.091 4.550 0.017 0.000 0.325 526 Y C 0.903 176.841 175.900 0.065 0.000 1.203 526 Y CA 0.346 58.495 58.100 0.082 0.000 1.255 526 Y CB 0.614 39.108 38.460 0.057 0.000 1.232 526 Y HN 0.387 nan 8.280 nan 0.000 0.501 527 G N 3.640 111.845 108.800 -0.992 0.000 2.750 527 G HA2 -0.354 3.616 3.960 0.017 0.000 0.228 527 G HA3 -0.354 3.616 3.960 0.017 0.000 0.228 527 G C -0.110 174.601 174.900 -0.316 0.000 1.367 527 G CA 0.180 44.789 45.100 -0.819 0.000 0.871 527 G HN 0.774 nan 8.290 nan 0.000 0.560 528 Y N 0.228 120.450 120.300 -0.130 0.000 2.049 528 Y HA -0.128 4.433 4.550 0.017 0.000 0.277 528 Y C 3.514 179.406 175.900 -0.013 0.000 1.143 528 Y CA 2.698 60.761 58.100 -0.061 0.000 1.115 528 Y CB -1.270 37.141 38.460 -0.082 0.000 0.975 528 Y HN 0.607 nan 8.280 nan 0.000 0.487 529 T N -0.429 114.250 114.554 0.209 0.000 2.720 529 T HA -0.182 4.178 4.350 0.017 0.000 0.268 529 T C 2.225 176.986 174.700 0.101 0.000 1.037 529 T CA 1.502 63.729 62.100 0.211 0.000 1.144 529 T CB -1.042 67.970 68.868 0.240 0.000 0.864 529 T HN 0.612 nan 8.240 nan 0.000 0.444 530 G N 0.960 109.784 108.800 0.040 0.000 2.418 530 G HA2 -0.035 3.935 3.960 0.017 0.000 0.217 530 G HA3 -0.035 3.935 3.960 0.017 0.000 0.217 530 G C 1.810 176.654 174.900 -0.093 0.000 1.158 530 G CA 0.867 45.966 45.100 -0.002 0.000 0.771 530 G HN 0.586 nan 8.290 nan 0.000 0.545 531 A N 0.164 122.952 122.820 -0.054 0.000 1.930 531 A HA 0.137 4.467 4.320 0.017 0.000 0.217 531 A C 2.137 179.634 177.584 -0.145 0.000 1.175 531 A CA 1.432 53.411 52.037 -0.097 0.000 0.627 531 A CB -0.472 18.523 19.000 -0.008 0.000 0.815 531 A HN 0.367 nan 8.150 nan 0.000 0.443 532 F N 0.701 120.532 119.950 -0.198 0.000 2.146 532 F HA -0.093 4.444 4.527 0.017 0.000 0.298 532 F C 2.300 177.924 175.800 -0.293 0.000 1.096 532 F CA 1.746 59.618 58.000 -0.214 0.000 1.275 532 F CB -0.354 38.581 39.000 -0.109 0.000 1.008 532 F HN 0.222 nan 8.300 nan 0.000 0.480 533 R N -0.242 119.959 120.500 -0.499 0.000 2.105 533 R HA -0.245 4.106 4.340 0.017 0.000 0.239 533 R C 2.573 178.388 176.300 -0.809 0.000 1.135 533 R CA 1.728 57.266 56.100 -0.936 0.000 0.967 533 R CB -1.262 28.211 30.300 -1.378 0.000 0.861 533 R HN 0.551 nan 8.270 nan 0.000 0.442 534 c N 0.433 118.431 118.600 -1.003 0.000 2.410 534 c HA -0.075 4.505 4.570 0.017 0.000 0.281 534 c C 2.406 176.117 174.090 -0.632 0.000 1.318 534 c CA 0.752 56.298 56.329 -1.305 0.000 1.776 534 c CB -1.006 40.831 42.510 -1.122 0.000 1.942 534 c HN 0.651 nan 8.230 nan 0.000 0.508 535 L N 1.605 122.520 121.223 -0.514 0.000 2.145 535 L HA 0.324 4.674 4.340 0.017 0.000 0.201 535 L C 2.678 179.384 176.870 -0.273 0.000 1.075 535 L CA 2.103 56.732 54.840 -0.352 0.000 0.773 535 L CB -0.923 40.925 42.059 -0.352 0.000 0.936 535 L HN 0.242 nan 8.230 nan 0.000 0.451 536 A N -0.816 121.748 122.820 -0.426 0.000 2.076 536 A HA -0.178 4.152 4.320 0.017 0.000 0.220 536 A C 1.834 179.419 177.584 0.001 0.000 1.160 536 A CA 1.708 53.651 52.037 -0.157 0.000 0.653 536 A CB -0.563 18.332 19.000 -0.174 0.000 0.801 536 A HN 0.643 nan 8.150 nan 0.000 0.455 537 E N -0.088 120.070 120.200 -0.071 0.000 2.451 537 E HA 0.063 4.424 4.350 0.017 0.000 0.194 537 E C -0.459 176.143 176.600 0.003 0.000 1.027 537 E CA -0.251 56.159 56.400 0.016 0.000 0.914 537 E CB -0.013 29.718 29.700 0.050 0.000 1.054 537 E HN 0.567 nan 8.360 nan 0.000 0.461 538 N N -0.197 118.486 118.700 -0.029 0.000 2.708 538 N HA -0.265 4.486 4.740 0.017 0.000 0.251 538 N C 0.764 176.264 175.510 -0.016 0.000 1.123 538 N CA 0.802 53.842 53.050 -0.017 0.000 0.739 538 N CB -1.220 37.273 38.487 0.010 0.000 1.113 538 N HN 0.333 nan 8.380 nan 0.000 0.561 539 A N -0.342 122.448 122.820 -0.049 0.000 1.930 539 A HA 0.368 4.698 4.320 0.017 0.000 0.215 539 A C 1.304 178.868 177.584 -0.033 0.000 1.176 539 A CA 1.684 53.717 52.037 -0.007 0.000 0.632 539 A CB -0.031 18.978 19.000 0.015 0.000 0.819 539 A HN 0.470 nan 8.150 nan 0.000 0.445 540 G N -1.928 106.810 108.800 -0.102 0.000 2.600 540 G HA2 0.472 4.442 3.960 0.017 0.000 0.303 540 G HA3 0.472 4.442 3.960 0.017 0.000 0.303 540 G C -0.659 174.187 174.900 -0.090 0.000 1.253 540 G CA -0.070 44.973 45.100 -0.095 0.000 0.974 540 G HN 0.013 nan 8.290 nan 0.000 0.483 541 D N -1.197 119.157 120.400 -0.076 0.000 2.392 541 D HA 0.109 4.759 4.640 0.017 0.000 0.206 541 D C 0.314 176.560 176.300 -0.090 0.000 1.046 541 D CA 0.535 54.504 54.000 -0.051 0.000 0.865 541 D CB 1.702 42.499 40.800 -0.005 0.000 0.969 541 D HN 0.159 nan 8.370 nan 0.000 0.509 542 V N 0.099 119.897 119.914 -0.193 0.000 2.932 542 V HA 0.682 4.812 4.120 0.017 0.000 0.307 542 V C -1.842 173.940 176.094 -0.519 0.000 1.147 542 V CA -0.769 61.334 62.300 -0.328 0.000 0.951 542 V CB 2.095 33.700 31.823 -0.363 0.000 1.031 542 V HN 0.050 nan 8.190 nan 0.000 0.426 543 A N 5.538 128.038 122.820 -0.533 0.000 2.356 543 A HA 0.871 5.201 4.320 0.017 0.000 0.310 543 A C -1.266 176.000 177.584 -0.531 0.000 1.075 543 A CA -0.407 51.353 52.037 -0.461 0.000 0.746 543 A CB 1.045 19.919 19.000 -0.210 0.000 1.221 543 A HN 0.790 nan 8.150 nan 0.000 0.443 544 F N 3.071 122.956 119.950 -0.107 0.000 2.334 544 F HA 0.470 5.008 4.527 0.019 0.000 0.365 544 F C 0.741 176.586 175.800 0.076 0.000 1.124 544 F CA -0.160 57.840 58.000 -0.001 0.000 1.166 544 F CB 1.104 40.108 39.000 0.008 0.000 1.355 544 F HN 0.549 nan 8.300 nan 0.000 0.532 545 V N -0.070 119.967 119.914 0.206 0.000 3.149 545 V HA 0.662 4.792 4.120 0.017 0.000 0.310 545 V C -0.815 175.387 176.094 0.179 0.000 1.353 545 V CA -1.350 61.103 62.300 0.255 0.000 1.040 545 V CB 1.886 33.818 31.823 0.181 0.000 1.136 545 V HN 0.455 nan 8.190 nan 0.000 0.477 546 K N -0.041 120.389 120.400 0.051 0.000 2.185 546 K HA 0.459 4.790 4.320 0.017 0.000 0.240 546 K C 0.481 176.992 176.600 -0.149 0.000 0.983 546 K CA 0.108 56.371 56.287 -0.040 0.000 0.873 546 K CB 1.548 33.965 32.500 -0.138 0.000 1.118 546 K HN 0.740 nan 8.250 nan 0.000 0.441 547 D N 1.198 121.521 120.400 -0.128 0.000 2.104 547 D HA -0.205 4.445 4.640 0.017 0.000 0.194 547 D C 1.722 177.890 176.300 -0.220 0.000 0.994 547 D CA 1.972 55.883 54.000 -0.149 0.000 0.830 547 D CB -0.831 39.905 40.800 -0.107 0.000 0.959 547 D HN 0.394 nan 8.370 nan 0.000 0.452 548 V N -1.100 118.660 119.914 -0.257 0.000 3.026 548 V HA -0.131 3.999 4.120 0.017 0.000 0.265 548 V C 2.077 177.972 176.094 -0.331 0.000 1.121 548 V CA 1.840 63.972 62.300 -0.279 0.000 1.142 548 V CB -1.357 30.283 31.823 -0.304 0.000 0.730 548 V HN 0.108 nan 8.190 nan 0.000 0.503 549 T N 0.869 115.192 114.554 -0.385 0.000 2.821 549 T HA -0.069 4.291 4.350 0.017 0.000 0.267 549 T C 1.934 176.271 174.700 -0.605 0.000 1.046 549 T CA 1.750 63.600 62.100 -0.416 0.000 1.139 549 T CB -0.147 68.514 68.868 -0.345 0.000 0.871 549 T HN 0.475 nan 8.240 nan 0.000 0.454 550 V N 1.545 121.050 119.914 -0.683 0.000 2.270 550 V HA -0.095 4.036 4.120 0.017 0.000 0.245 550 V C 2.453 178.249 176.094 -0.496 0.000 1.043 550 V CA 1.113 62.848 62.300 -0.941 0.000 1.014 550 V CB -0.843 30.631 31.823 -0.581 0.000 0.645 550 V HN 0.282 nan 8.190 nan 0.000 0.447 551 L N 0.087 121.131 121.223 -0.298 0.000 2.021 551 L HA -0.272 4.079 4.340 0.017 0.000 0.215 551 L C 2.577 179.346 176.870 -0.168 0.000 1.074 551 L CA 1.929 56.661 54.840 -0.179 0.000 0.760 551 L CB -1.268 40.702 42.059 -0.149 0.000 0.889 551 L HN 0.419 nan 8.230 nan 0.000 0.433 552 Q N -1.017 118.660 119.800 -0.205 0.000 2.291 552 Q HA -0.069 4.281 4.340 0.017 0.000 0.205 552 Q C 0.722 176.649 176.000 -0.122 0.000 0.970 552 Q CA 0.851 56.564 55.803 -0.150 0.000 0.876 552 Q CB -0.014 28.633 28.738 -0.151 0.000 0.935 552 Q HN 0.570 nan 8.270 nan 0.000 0.455 553 N N 0.750 119.350 118.700 -0.165 0.000 2.328 553 N HA 0.057 4.807 4.740 0.017 0.000 0.247 553 N C -0.557 174.949 175.510 -0.006 0.000 1.165 553 N CA 0.264 53.274 53.050 -0.067 0.000 0.873 553 N CB 1.152 39.717 38.487 0.129 0.000 1.125 553 N HN 0.179 nan 8.380 nan 0.000 0.513 554 T N -3.187 111.351 114.554 -0.027 0.000 2.865 554 T HA 0.279 4.639 4.350 0.017 0.000 0.294 554 T C -0.765 173.939 174.700 0.007 0.000 1.119 554 T CA -0.600 61.533 62.100 0.054 0.000 1.007 554 T CB 2.082 71.034 68.868 0.140 0.000 1.225 554 T HN -0.075 nan 8.240 nan 0.000 0.515 555 D N 0.427 120.842 120.400 0.025 0.000 2.735 555 D HA -0.151 4.500 4.640 0.017 0.000 0.235 555 D C 1.402 177.689 176.300 -0.022 0.000 1.175 555 D CA 1.889 55.890 54.000 0.002 0.000 0.683 555 D CB -1.603 39.198 40.800 0.002 0.000 1.008 555 D HN 1.639 nan 8.370 nan 0.000 0.416 556 G N 0.589 109.368 108.800 -0.035 0.000 2.216 556 G HA2 -0.480 3.491 3.960 0.017 0.000 0.269 556 G HA3 -0.480 3.491 3.960 0.017 0.000 0.269 556 G C 1.179 176.046 174.900 -0.055 0.000 0.981 556 G CA 0.718 45.789 45.100 -0.049 0.000 0.658 556 G HN 0.509 nan 8.290 nan 0.000 0.539 557 N N 0.448 119.115 118.700 -0.055 0.000 2.443 557 N HA -0.072 4.678 4.740 0.017 0.000 0.184 557 N C 0.574 176.044 175.510 -0.066 0.000 1.037 557 N CA 1.264 54.280 53.050 -0.057 0.000 0.896 557 N CB -0.084 38.365 38.487 -0.062 0.000 0.959 557 N HN 0.575 nan 8.380 nan 0.000 0.442 558 N N 0.809 119.453 118.700 -0.094 0.000 2.549 558 N HA 0.114 4.864 4.740 0.017 0.000 0.281 558 N C -1.726 173.689 175.510 -0.158 0.000 1.084 558 N CA -0.394 52.585 53.050 -0.118 0.000 0.862 558 N CB 0.305 38.697 38.487 -0.159 0.000 1.333 558 N HN -0.217 nan 8.380 nan 0.000 0.523 559 N N 1.925 120.561 118.700 -0.107 0.000 2.868 559 N HA 0.195 4.946 4.740 0.017 0.000 0.252 559 N C -1.124 174.323 175.510 -0.104 0.000 1.130 559 N CA 0.032 53.021 53.050 -0.101 0.000 1.026 559 N CB 0.446 38.899 38.487 -0.056 0.000 1.335 559 N HN 0.541 nan 8.380 nan 0.000 0.516 560 E N 0.152 120.236 120.200 -0.194 0.000 2.356 560 E HA 0.526 4.887 4.350 0.017 0.000 0.275 560 E C 0.334 176.805 176.600 -0.214 0.000 0.904 560 E CA -0.751 55.550 56.400 -0.166 0.000 0.757 560 E CB 1.530 31.124 29.700 -0.177 0.000 1.232 560 E HN 0.313 nan 8.360 nan 0.000 0.442 561 A N 4.557 127.356 122.820 -0.035 0.000 1.879 561 A HA -0.248 4.083 4.320 0.017 0.000 0.222 561 A C 1.770 179.359 177.584 0.008 0.000 1.368 561 A CA 2.520 54.575 52.037 0.030 0.000 0.707 561 A CB -1.469 17.613 19.000 0.136 0.000 0.846 561 A HN 0.938 nan 8.150 nan 0.000 0.468 562 W N -1.158 120.176 121.300 0.058 0.000 2.331 562 W HA 0.075 4.746 4.660 0.018 0.000 0.291 562 W C 1.587 178.145 176.519 0.065 0.000 1.214 562 W CA 1.663 59.044 57.345 0.060 0.000 1.228 562 W CB -0.925 28.577 29.460 0.070 0.000 1.135 562 W HN 0.513 nan 8.180 nan 0.000 0.537 563 A N 0.400 122.616 122.820 -1.006 0.000 2.431 563 A HA 0.117 4.447 4.320 0.017 0.000 0.239 563 A C 1.982 179.319 177.584 -0.411 0.000 1.230 563 A CA 0.130 51.631 52.037 -0.893 0.000 0.928 563 A CB -0.380 17.578 19.000 -1.736 0.000 1.006 563 A HN 0.203 nan 8.150 nan 0.000 0.520 564 K N 0.566 120.788 120.400 -0.297 0.000 2.059 564 K HA -0.200 4.131 4.320 0.017 0.000 0.212 564 K C 0.375 176.921 176.600 -0.090 0.000 1.050 564 K CA 1.958 58.148 56.287 -0.160 0.000 0.927 564 K CB -0.034 32.405 32.500 -0.102 0.000 0.714 564 K HN 0.432 nan 8.250 nan 0.000 0.447 565 D N 0.242 120.608 120.400 -0.056 0.000 2.369 565 D HA 0.065 4.715 4.640 0.017 0.000 0.211 565 D C 0.075 176.385 176.300 0.017 0.000 1.077 565 D CA 0.015 54.005 54.000 -0.016 0.000 0.842 565 D CB 0.313 41.109 40.800 -0.006 0.000 0.947 565 D HN 0.172 nan 8.370 nan 0.000 0.509 566 L N 1.473 122.723 121.223 0.044 0.000 2.485 566 L HA 0.062 4.412 4.340 0.017 0.000 0.275 566 L C 0.695 177.658 176.870 0.154 0.000 1.207 566 L CA 0.367 55.301 54.840 0.158 0.000 0.855 566 L CB 0.389 42.631 42.059 0.305 0.000 1.114 566 L HN -0.373 nan 8.230 nan 0.000 0.485 567 K N 2.744 123.235 120.400 0.152 0.000 2.259 567 K HA 0.218 4.548 4.320 0.017 0.000 0.252 567 K C 0.458 177.171 176.600 0.189 0.000 0.936 567 K CA -0.864 55.489 56.287 0.110 0.000 0.810 567 K CB 2.236 34.752 32.500 0.028 0.000 1.143 567 K HN 0.336 nan 8.250 nan 0.000 0.427 568 L N 2.929 124.251 121.223 0.166 0.000 2.081 568 L HA -0.223 4.127 4.340 0.017 0.000 0.212 568 L C 1.838 178.808 176.870 0.165 0.000 1.080 568 L CA 2.315 57.274 54.840 0.198 0.000 0.754 568 L CB -0.545 41.568 42.059 0.090 0.000 0.893 568 L HN 0.843 nan 8.230 nan 0.000 0.433 569 A N -1.314 121.545 122.820 0.064 0.000 2.070 569 A HA -0.170 4.160 4.320 0.017 0.000 0.220 569 A C 1.647 179.196 177.584 -0.059 0.000 1.159 569 A CA 1.553 53.597 52.037 0.012 0.000 0.656 569 A CB -0.677 18.318 19.000 -0.008 0.000 0.800 569 A HN 0.541 nan 8.150 nan 0.000 0.453 570 D N -1.221 119.072 120.400 -0.178 0.000 2.338 570 D HA 0.209 4.860 4.640 0.017 0.000 0.239 570 D C -0.756 175.078 176.300 -0.776 0.000 1.095 570 D CA 0.552 54.268 54.000 -0.474 0.000 0.888 570 D CB -0.143 40.267 40.800 -0.649 0.000 0.899 570 D HN 0.363 nan 8.370 nan 0.000 0.525 571 F N -0.035 119.952 119.950 0.062 0.000 2.578 571 F HA 0.616 5.154 4.527 0.017 0.000 0.311 571 F C 0.086 175.916 175.800 0.050 0.000 1.094 571 F CA -1.328 56.718 58.000 0.076 0.000 0.923 571 F CB 1.635 40.730 39.000 0.157 0.000 1.230 571 F HN -0.263 nan 8.300 nan 0.000 0.450 572 A N 1.871 124.833 122.820 0.236 0.000 2.485 572 A HA 0.943 5.273 4.320 0.017 0.000 0.292 572 A C -1.985 175.669 177.584 0.117 0.000 1.147 572 A CA -0.689 51.429 52.037 0.134 0.000 0.750 572 A CB 1.462 20.513 19.000 0.085 0.000 1.331 572 A HN 0.549 nan 8.150 nan 0.000 0.419 573 L N 0.202 121.471 121.223 0.077 0.000 2.334 573 L HA 0.586 4.936 4.340 0.017 0.000 0.273 573 L C -0.796 176.107 176.870 0.056 0.000 1.013 573 L CA -0.397 54.475 54.840 0.055 0.000 0.816 573 L CB 1.266 43.347 42.059 0.036 0.000 1.278 573 L HN 0.536 nan 8.230 nan 0.000 0.431 574 L N 2.389 123.650 121.223 0.063 0.000 2.275 574 L HA 0.477 4.827 4.340 0.017 0.000 0.288 574 L C -0.309 176.568 176.870 0.012 0.000 1.046 574 L CA 0.119 55.019 54.840 0.101 0.000 0.805 574 L CB 1.074 43.274 42.059 0.236 0.000 1.193 574 L HN 0.628 nan 8.230 nan 0.000 0.426 575 c N 3.083 121.683 118.600 0.000 0.000 2.351 575 c HA 0.307 4.888 4.570 0.017 0.000 0.359 575 c C 1.860 175.871 174.090 -0.131 0.000 1.193 575 c CA -1.007 55.266 56.329 -0.093 0.000 2.270 575 c CB 1.103 43.578 42.510 -0.059 0.000 2.369 575 c HN 0.643 nan 8.230 nan 0.000 0.553 576 L N 2.193 123.267 121.223 -0.250 0.000 2.456 576 L HA -0.048 4.302 4.340 0.017 0.000 0.224 576 L C 1.747 178.607 176.870 -0.018 0.000 1.148 576 L CA 1.799 56.488 54.840 -0.253 0.000 0.825 576 L CB -1.338 40.559 42.059 -0.269 0.000 0.937 576 L HN 0.837 nan 8.230 nan 0.000 0.450 577 D N -2.110 118.284 120.400 -0.011 0.000 2.328 577 D HA 0.185 4.835 4.640 0.017 0.000 0.221 577 D C 1.544 177.882 176.300 0.063 0.000 1.072 577 D CA 0.754 54.770 54.000 0.028 0.000 0.850 577 D CB 0.292 41.092 40.800 -0.001 0.000 0.922 577 D HN 0.231 nan 8.370 nan 0.000 0.516 578 G N -0.424 108.438 108.800 0.103 0.000 2.258 578 G HA2 -0.299 3.671 3.960 0.017 0.000 0.233 578 G HA3 -0.299 3.671 3.960 0.017 0.000 0.233 578 G C 0.404 175.353 174.900 0.082 0.000 1.006 578 G CA 0.024 45.192 45.100 0.113 0.000 0.620 578 G HN 0.388 nan 8.290 nan 0.000 0.511 579 K N 0.864 121.296 120.400 0.053 0.000 2.230 579 K HA 0.661 4.991 4.320 0.017 0.000 0.253 579 K C 0.803 177.430 176.600 0.045 0.000 1.008 579 K CA 0.231 56.541 56.287 0.038 0.000 0.910 579 K CB 0.277 32.788 32.500 0.019 0.000 0.994 579 K HN 0.385 nan 8.250 nan 0.000 0.495 580 R N 1.778 122.301 120.500 0.039 0.000 2.513 580 R HA 0.372 4.722 4.340 0.017 0.000 0.301 580 R C -0.500 175.819 176.300 0.032 0.000 0.968 580 R CA -0.772 55.354 56.100 0.043 0.000 0.872 580 R CB 1.799 32.128 30.300 0.048 0.000 1.177 580 R HN 0.485 nan 8.270 nan 0.000 0.444 581 K N 2.184 122.604 120.400 0.032 0.000 2.346 581 K HA 0.556 4.886 4.320 0.017 0.000 0.238 581 K C -2.620 174.001 176.600 0.035 0.000 1.039 581 K CA -2.094 54.209 56.287 0.027 0.000 0.861 581 K CB 1.803 34.315 32.500 0.019 0.000 1.278 581 K HN 0.209 nan 8.250 nan 0.000 0.460 582 P HA 0.061 nan 4.420 nan 0.000 0.276 582 P C 0.687 178.010 177.300 0.037 0.000 1.244 582 P CA -0.475 62.648 63.100 0.039 0.000 0.801 582 P CB 0.685 32.402 31.700 0.028 0.000 1.006 583 V N 0.815 120.758 119.914 0.048 0.000 2.380 583 V HA -0.268 3.863 4.120 0.017 0.000 0.251 583 V C 2.175 178.269 176.094 0.000 0.000 1.063 583 V CA 2.824 65.138 62.300 0.023 0.000 1.055 583 V CB -2.012 29.821 31.823 0.017 0.000 0.657 583 V HN 0.749 nan 8.190 nan 0.000 0.455 584 T N -1.753 112.803 114.554 0.003 0.000 3.077 584 T HA -0.151 4.210 4.350 0.017 0.000 0.269 584 T C 1.118 175.816 174.700 -0.003 0.000 1.146 584 T CA 1.347 63.443 62.100 -0.008 0.000 1.091 584 T CB -0.345 68.520 68.868 -0.004 0.000 0.892 584 T HN 0.677 nan 8.240 nan 0.000 0.533 585 E N 0.207 120.411 120.200 0.008 0.000 2.558 585 E HA 0.490 4.850 4.350 0.017 0.000 0.205 585 E C 1.930 178.548 176.600 0.030 0.000 1.006 585 E CA 0.035 56.444 56.400 0.014 0.000 0.961 585 E CB 0.242 29.952 29.700 0.015 0.000 1.044 585 E HN 0.574 nan 8.360 nan 0.000 0.465 586 A N 1.471 124.306 122.820 0.024 0.000 1.997 586 A HA -0.271 4.060 4.320 0.017 0.000 0.221 586 A C 2.142 179.802 177.584 0.127 0.000 1.172 586 A CA 1.614 53.682 52.037 0.053 0.000 0.645 586 A CB -0.348 18.652 19.000 0.000 0.000 0.813 586 A HN 0.080 nan 8.150 nan 0.000 0.454 587 R N 0.902 121.437 120.500 0.059 0.000 2.139 587 R HA -0.116 4.235 4.340 0.017 0.000 0.243 587 R C 1.759 178.177 176.300 0.196 0.000 1.145 587 R CA 2.064 58.202 56.100 0.064 0.000 0.976 587 R CB -0.425 29.882 30.300 0.012 0.000 0.866 587 R HN 0.601 nan 8.270 nan 0.000 0.449 588 S N -2.994 112.783 115.700 0.129 0.000 2.663 588 S HA 0.185 4.665 4.470 0.017 0.000 0.243 588 S C 0.012 174.606 174.600 -0.010 0.000 1.009 588 S CA -0.276 57.959 58.200 0.058 0.000 0.988 588 S CB -0.112 63.100 63.200 0.021 0.000 0.896 588 S HN 0.246 nan 8.310 nan 0.000 0.502 589 c N 3.947 122.569 118.600 0.038 0.000 3.432 589 c HA 0.541 5.121 4.570 0.017 0.000 0.242 589 c C -0.863 173.222 174.090 -0.007 0.000 1.152 589 c CA -0.363 55.938 56.329 -0.047 0.000 1.242 589 c CB -0.919 41.586 42.510 -0.009 0.000 1.802 589 c HN 0.771 nan 8.230 nan 0.000 0.577 590 H N 1.670 120.688 119.070 -0.087 0.000 2.961 590 H HA 0.410 4.976 4.556 0.017 0.000 0.371 590 H C 0.062 175.305 175.328 -0.141 0.000 1.190 590 H CA -0.907 55.082 56.048 -0.098 0.000 1.138 590 H CB 0.804 30.519 29.762 -0.079 0.000 1.816 590 H HN 0.299 nan 8.280 nan 0.000 0.551 591 L N 0.534 121.711 121.223 -0.076 0.000 2.156 591 L HA 0.244 4.595 4.340 0.017 0.000 0.208 591 L C 0.985 177.810 176.870 -0.075 0.000 1.095 591 L CA 1.487 56.223 54.840 -0.173 0.000 0.770 591 L CB -0.229 41.737 42.059 -0.154 0.000 0.914 591 L HN 0.833 nan 8.230 nan 0.000 0.439 592 A N -1.297 121.571 122.820 0.079 0.000 2.489 592 A HA 0.482 4.813 4.320 0.017 0.000 0.293 592 A C -1.153 176.440 177.584 0.016 0.000 1.004 592 A CA -0.742 51.343 52.037 0.079 0.000 0.626 592 A CB 0.703 19.686 19.000 -0.028 0.000 1.345 592 A HN -0.105 nan 8.150 nan 0.000 0.447 593 M N 1.107 120.660 119.600 -0.079 0.000 2.180 593 M HA 0.542 5.032 4.480 0.017 0.000 0.358 593 M C 0.362 176.443 176.300 -0.366 0.000 1.233 593 M CA -0.047 55.114 55.300 -0.231 0.000 1.114 593 M CB 0.915 33.409 32.600 -0.176 0.000 1.594 593 M HN 1.080 nan 8.290 nan 0.000 0.467 594 A N 6.591 129.055 122.820 -0.594 0.000 2.317 594 A HA 0.843 5.173 4.320 0.017 0.000 0.327 594 A C -2.442 174.759 177.584 -0.638 0.000 1.178 594 A CA -1.543 50.040 52.037 -0.757 0.000 0.817 594 A CB 0.577 18.963 19.000 -1.025 0.000 1.189 594 A HN 0.495 nan 8.150 nan 0.000 0.489 595 P HA 0.096 nan 4.420 nan 0.000 0.271 595 P C -0.619 176.822 177.300 0.235 0.000 1.218 595 P CA -0.243 62.758 63.100 -0.165 0.000 0.780 595 P CB 0.478 32.033 31.700 -0.240 0.000 0.901 596 N N 0.648 119.580 118.700 0.386 0.000 2.307 596 N HA -0.014 4.736 4.740 0.017 0.000 0.230 596 N C 0.533 176.496 175.510 0.755 0.000 1.297 596 N CA 0.272 53.730 53.050 0.680 0.000 0.884 596 N CB -0.374 38.332 38.487 0.365 0.000 1.115 596 N HN 0.466 nan 8.380 nan 0.000 0.436 597 H N -0.617 118.756 119.070 0.506 0.000 2.690 597 H HA 0.444 5.011 4.556 0.018 0.000 0.365 597 H C -0.292 175.218 175.328 0.304 0.000 1.142 597 H CA -0.519 55.767 56.048 0.397 0.000 1.417 597 H CB 0.687 30.657 29.762 0.347 0.000 1.446 597 H HN 0.581 nan 8.280 nan 0.000 0.599 598 A N 2.183 125.190 122.820 0.311 0.000 2.515 598 A HA 0.437 4.768 4.320 0.017 0.000 0.296 598 A C -0.914 176.738 177.584 0.113 0.000 1.094 598 A CA -0.667 51.432 52.037 0.103 0.000 0.718 598 A CB 1.439 20.263 19.000 -0.293 0.000 1.307 598 A HN 0.440 nan 8.150 nan 0.000 0.408 599 V N 2.000 121.983 119.914 0.116 0.000 2.432 599 V HA 0.458 4.589 4.120 0.017 0.000 0.271 599 V C 0.340 176.433 176.094 -0.001 0.000 1.046 599 V CA -0.063 62.309 62.300 0.121 0.000 0.945 599 V CB 0.912 32.900 31.823 0.274 0.000 0.992 599 V HN 1.012 nan 8.190 nan 0.000 0.471 600 V N 2.928 122.806 119.914 -0.060 0.000 2.881 600 V HA 1.014 5.144 4.120 0.017 0.000 0.316 600 V C -0.211 175.817 176.094 -0.111 0.000 1.070 600 V CA -0.221 62.033 62.300 -0.076 0.000 0.976 600 V CB 1.939 33.722 31.823 -0.066 0.000 1.038 600 V HN 0.840 nan 8.190 nan 0.000 0.446 601 S N 0.955 116.606 115.700 -0.081 0.000 2.703 601 S HA 0.561 5.041 4.470 0.017 0.000 0.273 601 S C -0.877 173.690 174.600 -0.055 0.000 1.178 601 S CA -1.004 57.145 58.200 -0.085 0.000 0.838 601 S CB 1.757 64.917 63.200 -0.066 0.000 1.178 601 S HN 0.954 nan 8.310 nan 0.000 0.494 602 R N 0.787 121.259 120.500 -0.047 0.000 2.560 602 R HA 0.378 4.728 4.340 0.017 0.000 0.270 602 R C 1.267 177.557 176.300 -0.016 0.000 1.074 602 R CA -0.356 55.726 56.100 -0.030 0.000 1.140 602 R CB 0.253 30.539 30.300 -0.024 0.000 1.073 602 R HN 0.656 nan 8.270 nan 0.000 0.527 603 M N 1.239 120.835 119.600 -0.008 0.000 2.202 603 M HA -0.204 4.287 4.480 0.017 0.000 0.262 603 M C 1.104 177.405 176.300 0.002 0.000 1.063 603 M CA 1.965 57.265 55.300 0.000 0.000 1.097 603 M CB -0.329 32.274 32.600 0.004 0.000 1.382 603 M HN 0.666 nan 8.290 nan 0.000 0.413 604 D N -0.874 119.525 120.400 -0.001 0.000 2.363 604 D HA -0.112 4.539 4.640 0.017 0.000 0.220 604 D C 1.647 177.948 176.300 0.001 0.000 0.994 604 D CA 0.765 54.765 54.000 0.000 0.000 0.890 604 D CB 0.021 40.820 40.800 -0.001 0.000 0.906 604 D HN 0.057 nan 8.370 nan 0.000 0.530 605 K N 0.099 120.499 120.400 0.000 0.000 2.373 605 K HA 0.166 4.497 4.320 0.017 0.000 0.200 605 K C 1.695 178.305 176.600 0.017 0.000 1.054 605 K CA -0.005 56.285 56.287 0.005 0.000 1.065 605 K CB 0.593 33.091 32.500 -0.003 0.000 0.886 605 K HN 0.111 nan 8.250 nan 0.000 0.546 606 V N 2.036 121.959 119.914 0.014 0.000 2.218 606 V HA -0.308 3.823 4.120 0.017 0.000 0.251 606 V C 2.192 178.307 176.094 0.034 0.000 1.057 606 V CA 1.986 64.300 62.300 0.023 0.000 1.022 606 V CB -0.284 31.549 31.823 0.018 0.000 0.645 606 V HN 0.289 nan 8.190 nan 0.000 0.451 607 E N -0.256 119.960 120.200 0.027 0.000 2.085 607 E HA -0.245 4.115 4.350 0.017 0.000 0.194 607 E C 2.291 178.914 176.600 0.038 0.000 0.994 607 E CA 1.587 58.005 56.400 0.030 0.000 0.801 607 E CB -0.480 29.232 29.700 0.021 0.000 0.743 607 E HN 0.442 nan 8.360 nan 0.000 0.453 608 R N 1.078 121.599 120.500 0.034 0.000 2.066 608 R HA -0.098 4.253 4.340 0.017 0.000 0.232 608 R C 2.305 178.646 176.300 0.068 0.000 1.131 608 R CA 0.912 57.036 56.100 0.039 0.000 0.955 608 R CB -1.038 29.277 30.300 0.026 0.000 0.851 608 R HN 0.210 nan 8.270 nan 0.000 0.432 609 L N 1.179 122.449 121.223 0.079 0.000 2.012 609 L HA -0.140 4.211 4.340 0.017 0.000 0.210 609 L C 2.144 179.110 176.870 0.160 0.000 1.073 609 L CA 2.216 57.134 54.840 0.131 0.000 0.748 609 L CB -0.824 41.302 42.059 0.112 0.000 0.891 609 L HN 0.295 nan 8.230 nan 0.000 0.431 610 K N -0.729 119.741 120.400 0.117 0.000 2.032 610 K HA -0.270 4.060 4.320 0.017 0.000 0.209 610 K C 2.145 178.814 176.600 0.115 0.000 1.048 610 K CA 2.024 58.379 56.287 0.112 0.000 0.927 610 K CB -0.179 32.364 32.500 0.072 0.000 0.712 610 K HN 0.749 nan 8.250 nan 0.000 0.441 611 Q N -0.508 119.350 119.800 0.096 0.000 2.172 611 Q HA -0.066 4.285 4.340 0.017 0.000 0.200 611 Q C 1.819 177.896 176.000 0.129 0.000 0.964 611 Q CA 1.232 57.090 55.803 0.093 0.000 0.855 611 Q CB -0.103 28.670 28.738 0.059 0.000 0.918 611 Q HN 0.074 nan 8.270 nan 0.000 0.444 612 V N 1.468 121.465 119.914 0.138 0.000 2.270 612 V HA -0.228 3.902 4.120 0.017 0.000 0.245 612 V C 2.356 178.612 176.094 0.270 0.000 1.043 612 V CA 1.537 63.942 62.300 0.175 0.000 1.014 612 V CB -0.492 31.427 31.823 0.160 0.000 0.645 612 V HN 0.378 nan 8.190 nan 0.000 0.447 613 L N -0.754 120.646 121.223 0.294 0.000 2.083 613 L HA -0.195 4.156 4.340 0.017 0.000 0.209 613 L C 2.381 179.379 176.870 0.215 0.000 1.083 613 L CA 1.432 56.470 54.840 0.329 0.000 0.752 613 L CB -0.439 41.844 42.059 0.372 0.000 0.899 613 L HN 0.325 nan 8.230 nan 0.000 0.433 614 L N -1.156 120.170 121.223 0.172 0.000 2.093 614 L HA -0.251 4.099 4.340 0.017 0.000 0.208 614 L C 2.744 179.667 176.870 0.089 0.000 1.085 614 L CA 1.136 56.042 54.840 0.110 0.000 0.755 614 L CB -0.812 41.302 42.059 0.092 0.000 0.904 614 L HN 0.429 nan 8.230 nan 0.000 0.435 615 H N 0.080 119.173 119.070 0.039 0.000 2.326 615 H HA -0.137 4.429 4.556 0.017 0.000 0.301 615 H C 2.133 177.436 175.328 -0.042 0.000 1.081 615 H CA 1.368 57.415 56.048 -0.002 0.000 1.334 615 H CB 0.230 30.001 29.762 0.015 0.000 1.385 615 H HN 0.289 nan 8.280 nan 0.000 0.504 616 Q N 0.659 120.552 119.800 0.156 0.000 2.096 616 Q HA -0.212 4.139 4.340 0.017 0.000 0.204 616 Q C 2.475 178.382 176.000 -0.154 0.000 0.982 616 Q CA 2.042 57.905 55.803 0.099 0.000 0.850 616 Q CB -0.428 28.594 28.738 0.474 0.000 0.901 616 Q HN 0.807 nan 8.270 nan 0.000 0.422 617 Q N -0.718 119.017 119.800 -0.108 0.000 2.230 617 Q HA 0.060 4.411 4.340 0.017 0.000 0.202 617 Q C 1.817 177.686 176.000 -0.218 0.000 0.963 617 Q CA 1.139 56.827 55.803 -0.192 0.000 0.866 617 Q CB -0.177 28.532 28.738 -0.048 0.000 0.931 617 Q HN 0.221 nan 8.270 nan 0.000 0.452 618 A N 1.221 123.905 122.820 -0.227 0.000 2.015 618 A HA -0.112 4.219 4.320 0.017 0.000 0.219 618 A C 1.993 179.381 177.584 -0.326 0.000 1.163 618 A CA 1.388 53.286 52.037 -0.232 0.000 0.646 618 A CB -0.226 18.637 19.000 -0.229 0.000 0.806 618 A HN 0.333 nan 8.150 nan 0.000 0.448 619 K N -1.876 118.210 120.400 -0.523 0.000 2.128 619 K HA 0.094 4.425 4.320 0.017 0.000 0.202 619 K C 0.061 176.275 176.600 -0.644 0.000 1.050 619 K CA 0.955 56.805 56.287 -0.729 0.000 0.966 619 K CB 0.066 31.832 32.500 -1.222 0.000 0.759 619 K HN 0.476 nan 8.250 nan 0.000 0.454 620 F N -0.166 119.660 119.950 -0.207 0.000 2.698 620 F HA 0.317 4.854 4.527 0.017 0.000 0.304 620 F C 0.969 176.442 175.800 -0.546 0.000 1.108 620 F CA -0.890 56.917 58.000 -0.320 0.000 1.263 620 F CB -0.016 38.814 39.000 -0.282 0.000 1.013 620 F HN -0.096 nan 8.300 nan 0.000 0.532 621 G N 0.175 108.773 108.800 -0.337 0.000 2.525 621 G HA2 0.073 4.043 3.960 0.017 0.000 0.276 621 G HA3 0.073 4.043 3.960 0.017 0.000 0.276 621 G C 1.272 176.056 174.900 -0.194 0.000 1.388 621 G CA -0.349 44.523 45.100 -0.381 0.000 1.050 621 G HN 0.069 nan 8.290 nan 0.000 0.520 622 R N -0.358 120.172 120.500 0.049 0.000 2.083 622 R HA -0.054 4.297 4.340 0.017 0.000 0.237 622 R C 1.113 177.407 176.300 -0.010 0.000 1.137 622 R CA 1.498 57.640 56.100 0.069 0.000 0.951 622 R CB -0.346 30.023 30.300 0.114 0.000 0.851 622 R HN 0.594 nan 8.270 nan 0.000 0.434 623 N N -0.075 118.613 118.700 -0.020 0.000 2.401 623 N HA 0.119 4.870 4.740 0.017 0.000 0.264 623 N C -0.130 175.346 175.510 -0.058 0.000 1.238 623 N CA -0.416 52.613 53.050 -0.035 0.000 0.889 623 N CB 1.217 39.690 38.487 -0.024 0.000 1.196 623 N HN 0.116 nan 8.380 nan 0.000 0.511 624 G N -0.167 108.582 108.800 -0.085 0.000 2.634 624 G HA2 0.068 4.039 3.960 0.017 0.000 0.255 624 G HA3 0.068 4.039 3.960 0.017 0.000 0.255 624 G C 0.794 175.642 174.900 -0.087 0.000 1.205 624 G CA -0.284 44.745 45.100 -0.117 0.000 0.884 624 G HN 0.070 nan 8.290 nan 0.000 0.549 625 S N 0.374 116.009 115.700 -0.107 0.000 2.349 625 S HA -0.124 4.357 4.470 0.017 0.000 0.216 625 S C 1.669 176.263 174.600 -0.011 0.000 1.033 625 S CA 1.682 59.843 58.200 -0.065 0.000 1.021 625 S CB -0.351 62.797 63.200 -0.087 0.000 0.968 625 S HN 0.667 nan 8.310 nan 0.000 0.426 626 D N 0.156 120.576 120.400 0.033 0.000 2.390 626 D HA 0.063 4.714 4.640 0.017 0.000 0.235 626 D C 0.105 176.506 176.300 0.168 0.000 1.040 626 D CA 0.224 54.327 54.000 0.171 0.000 0.923 626 D CB -0.269 40.778 40.800 0.412 0.000 0.886 626 D HN 0.234 nan 8.370 nan 0.000 0.532 627 c N 1.528 120.169 118.600 0.068 0.000 2.345 627 c HA 0.464 5.044 4.570 0.017 0.000 0.323 627 c C -1.781 172.290 174.090 -0.032 0.000 1.276 627 c CA -1.829 54.492 56.329 -0.013 0.000 1.543 627 c CB 1.082 43.536 42.510 -0.093 0.000 2.211 627 c HN 0.150 nan 8.230 nan 0.000 0.493 628 P HA 0.158 nan 4.420 nan 0.000 0.258 628 P C 0.635 177.929 177.300 -0.010 0.000 1.416 628 P CA 0.369 63.442 63.100 -0.045 0.000 0.927 628 P CB 0.225 31.894 31.700 -0.050 0.000 1.444 629 D N 1.101 121.509 120.400 0.014 0.000 2.087 629 D HA -0.174 4.476 4.640 0.017 0.000 0.192 629 D C 1.701 178.028 176.300 0.044 0.000 0.993 629 D CA 1.590 55.607 54.000 0.028 0.000 0.828 629 D CB 0.306 41.129 40.800 0.037 0.000 0.968 629 D HN 0.235 nan 8.370 nan 0.000 0.448 630 K N -1.940 118.506 120.400 0.077 0.000 2.273 630 K HA 0.124 4.454 4.320 0.017 0.000 0.206 630 K C -0.252 176.415 176.600 0.110 0.000 1.072 630 K CA 0.022 56.364 56.287 0.091 0.000 0.953 630 K CB 0.910 33.492 32.500 0.136 0.000 1.043 630 K HN -0.003 nan 8.250 nan 0.000 0.477 631 F N -0.429 119.435 119.950 -0.143 0.000 2.688 631 F HA 0.377 4.915 4.527 0.017 0.000 0.308 631 F C -2.027 173.618 175.800 -0.258 0.000 1.117 631 F CA -1.264 56.557 58.000 -0.298 0.000 0.976 631 F CB 1.226 39.859 39.000 -0.610 0.000 1.291 631 F HN -0.114 nan 8.300 nan 0.000 0.439 632 c N 6.618 124.457 118.600 -1.267 0.000 2.346 632 c HA 0.401 4.981 4.570 0.017 0.000 0.326 632 c C 1.519 174.744 174.090 -1.441 0.000 1.224 632 c CA -0.741 54.981 56.329 -1.011 0.000 1.408 632 c CB 0.524 42.716 42.510 -0.530 0.000 2.089 632 c HN 1.014 nan 8.230 nan 0.000 0.456 633 L N 1.363 121.805 121.223 -1.302 0.000 2.042 633 L HA -0.085 4.265 4.340 0.017 0.000 0.210 633 L C 1.189 177.631 176.870 -0.713 0.000 1.076 633 L CA 1.928 56.060 54.840 -1.180 0.000 0.749 633 L CB -0.151 41.008 42.059 -1.498 0.000 0.893 633 L HN 0.677 nan 8.230 nan 0.000 0.432 634 F N -0.691 119.015 119.950 -0.406 0.000 2.701 634 F HA 0.288 4.826 4.527 0.018 0.000 0.295 634 F C 0.371 176.079 175.800 -0.152 0.000 1.165 634 F CA -0.464 57.400 58.000 -0.226 0.000 1.399 634 F CB -0.633 38.241 39.000 -0.209 0.000 0.996 634 F HN 0.032 nan 8.300 nan 0.000 0.513 635 Q N 0.160 119.904 119.800 -0.092 0.000 2.356 635 Q HA 0.590 4.941 4.340 0.017 0.000 0.270 635 Q C 0.303 176.282 176.000 -0.036 0.000 1.058 635 Q CA -0.460 55.302 55.803 -0.069 0.000 0.802 635 Q CB 2.100 30.752 28.738 -0.143 0.000 1.303 635 Q HN 0.135 nan 8.270 nan 0.000 0.444 636 S N -0.244 115.470 115.700 0.024 0.000 2.933 636 S HA 0.393 4.873 4.470 0.017 0.000 0.236 636 S C -0.259 174.383 174.600 0.068 0.000 0.836 636 S CA 0.088 58.324 58.200 0.060 0.000 1.298 636 S CB -0.308 62.954 63.200 0.104 0.000 1.243 636 S HN 0.975 nan 8.310 nan 0.000 0.607 637 E N 0.160 120.388 120.200 0.048 0.000 2.442 637 E HA -0.131 4.229 4.350 0.017 0.000 0.177 637 E C 0.715 177.363 176.600 0.081 0.000 1.505 637 E CA 1.155 57.587 56.400 0.053 0.000 0.662 637 E CB -3.113 26.621 29.700 0.056 0.000 1.117 637 E HN 1.828 nan 8.360 nan 0.000 0.375 638 T N -1.400 113.198 114.554 0.072 0.000 4.700 638 T HA -0.333 4.028 4.350 0.017 0.000 0.326 638 T C 1.276 176.059 174.700 0.138 0.000 0.923 638 T CA 2.517 64.674 62.100 0.095 0.000 2.025 638 T CB -1.086 67.845 68.868 0.105 0.000 2.058 638 T HN 0.869 nan 8.240 nan 0.000 0.896 639 K N 0.428 120.909 120.400 0.135 0.000 2.356 639 K HA 0.155 4.486 4.320 0.017 0.000 0.195 639 K C 0.883 177.585 176.600 0.170 0.000 1.037 639 K CA 0.308 56.690 56.287 0.158 0.000 1.014 639 K CB 0.207 32.794 32.500 0.145 0.000 0.815 639 K HN 0.386 nan 8.250 nan 0.000 0.507 640 N N 1.464 120.260 118.700 0.161 0.000 2.705 640 N HA -0.184 4.566 4.740 0.017 0.000 0.255 640 N C -1.233 174.404 175.510 0.212 0.000 1.008 640 N CA 0.621 53.784 53.050 0.188 0.000 0.742 640 N CB -0.936 37.675 38.487 0.206 0.000 0.906 640 N HN 0.023 nan 8.380 nan 0.000 0.541 641 L N 0.841 122.183 121.223 0.197 0.000 2.305 641 L HA 0.233 4.583 4.340 0.017 0.000 0.281 641 L C 1.596 178.584 176.870 0.197 0.000 1.085 641 L CA 0.049 55.003 54.840 0.191 0.000 0.813 641 L CB 0.706 42.866 42.059 0.168 0.000 1.157 641 L HN 0.289 nan 8.230 nan 0.000 0.436 642 L N 2.599 123.906 121.223 0.140 0.000 3.159 642 L HA -0.351 3.999 4.340 0.017 0.000 0.370 642 L C -0.038 176.651 176.870 -0.302 0.000 1.458 642 L CA 1.908 56.722 54.840 -0.043 0.000 3.093 642 L CB -1.583 40.447 42.059 -0.049 0.000 1.152 642 L HN 0.520 nan 8.230 nan 0.000 0.779 643 F N -1.484 118.613 119.950 0.245 0.000 2.664 643 F HA 0.494 5.031 4.527 0.017 0.000 0.329 643 F C 0.765 176.676 175.800 0.185 0.000 1.090 643 F CA -1.127 57.019 58.000 0.243 0.000 0.978 643 F CB 0.586 39.727 39.000 0.234 0.000 1.378 643 F HN -0.169 nan 8.300 nan 0.000 0.495 644 N N 1.462 120.363 118.700 0.335 0.000 2.458 644 N HA 0.056 4.807 4.740 0.017 0.000 0.270 644 N C 0.163 175.743 175.510 0.116 0.000 1.102 644 N CA 0.060 53.203 53.050 0.155 0.000 0.967 644 N CB 1.128 39.617 38.487 0.003 0.000 1.078 644 N HN 0.583 nan 8.380 nan 0.000 0.471 645 D N 0.746 121.202 120.400 0.092 0.000 2.228 645 D HA -0.172 4.478 4.640 0.017 0.000 0.203 645 D C 1.087 177.399 176.300 0.021 0.000 0.988 645 D CA 1.170 55.215 54.000 0.076 0.000 0.864 645 D CB 0.026 40.854 40.800 0.048 0.000 0.928 645 D HN 0.617 nan 8.370 nan 0.000 0.469 646 N N 0.580 119.257 118.700 -0.039 0.000 2.362 646 N HA -0.067 4.683 4.740 0.017 0.000 0.204 646 N C -0.370 175.151 175.510 0.018 0.000 1.166 646 N CA 0.104 53.124 53.050 -0.051 0.000 0.831 646 N CB -0.328 38.068 38.487 -0.151 0.000 1.008 646 N HN -0.204 nan 8.380 nan 0.000 0.472 647 T N 1.158 115.667 114.554 -0.075 0.000 2.752 647 T HA 0.011 4.371 4.350 0.017 0.000 0.295 647 T C 1.090 175.525 174.700 -0.441 0.000 0.923 647 T CA -0.199 61.709 62.100 -0.320 0.000 1.112 647 T CB 1.669 70.066 68.868 -0.785 0.000 0.884 647 T HN 0.317 nan 8.240 nan 0.000 0.525 648 E N 1.647 121.680 120.200 -0.279 0.000 2.076 648 E HA -0.011 4.349 4.350 0.017 0.000 0.190 648 E C 0.807 177.295 176.600 -0.186 0.000 0.979 648 E CA 0.604 56.908 56.400 -0.160 0.000 0.807 648 E CB 0.276 29.922 29.700 -0.090 0.000 0.761 648 E HN 0.872 nan 8.360 nan 0.000 0.454 649 c N -2.365 116.040 118.600 -0.324 0.000 3.216 649 c HA 0.488 5.068 4.570 0.017 0.000 0.346 649 c C -1.318 172.624 174.090 -0.247 0.000 1.384 649 c CA -1.451 54.758 56.329 -0.201 0.000 1.208 649 c CB 0.063 42.551 42.510 -0.038 0.000 1.483 649 c HN 0.115 nan 8.230 nan 0.000 0.453 650 L N 2.300 123.474 121.223 -0.082 0.000 2.264 650 L HA 0.691 5.041 4.340 0.017 0.000 0.289 650 L C 0.680 177.547 176.870 -0.006 0.000 1.044 650 L CA 0.106 54.931 54.840 -0.024 0.000 0.807 650 L CB 1.147 43.259 42.059 0.088 0.000 1.192 650 L HN 1.060 nan 8.230 nan 0.000 0.425 651 A N 4.356 127.166 122.820 -0.017 0.000 2.350 651 A HA 0.780 5.110 4.320 0.017 0.000 0.318 651 A C -0.331 177.239 177.584 -0.023 0.000 1.132 651 A CA -0.807 51.220 52.037 -0.016 0.000 0.811 651 A CB 1.060 20.051 19.000 -0.015 0.000 1.313 651 A HN 0.743 nan 8.150 nan 0.000 0.454 652 R N -0.223 120.222 120.500 -0.092 0.000 2.679 652 R HA 0.315 4.666 4.340 0.017 0.000 0.269 652 R C 0.142 176.331 176.300 -0.185 0.000 1.076 652 R CA -0.268 55.729 56.100 -0.171 0.000 1.160 652 R CB 0.292 30.409 30.300 -0.306 0.000 1.054 652 R HN 0.618 nan 8.270 nan 0.000 0.507 653 L N 1.851 123.014 121.223 -0.100 0.000 2.592 653 L HA 0.075 4.426 4.340 0.017 0.000 0.227 653 L C -0.101 176.828 176.870 0.098 0.000 1.127 653 L CA -0.147 54.723 54.840 0.050 0.000 0.884 653 L CB -0.452 41.666 42.059 0.097 0.000 1.065 653 L HN 0.672 nan 8.230 nan 0.000 0.457 654 H N 0.975 120.090 119.070 0.075 0.000 2.506 654 H HA -0.204 4.363 4.556 0.017 0.000 0.323 654 H C 1.482 176.846 175.328 0.060 0.000 1.076 654 H CA 0.825 56.908 56.048 0.058 0.000 1.108 654 H CB -1.307 28.485 29.762 0.049 0.000 1.569 654 H HN 0.633 nan 8.280 nan 0.000 0.399 655 G N -0.019 108.856 108.800 0.126 0.000 2.336 655 G HA2 -0.345 3.625 3.960 0.017 0.000 0.233 655 G HA3 -0.345 3.625 3.960 0.017 0.000 0.233 655 G C 0.580 175.543 174.900 0.105 0.000 1.053 655 G CA 0.312 45.474 45.100 0.103 0.000 0.625 655 G HN 0.449 nan 8.290 nan 0.000 0.511 656 K N 2.402 122.888 120.400 0.144 0.000 2.081 656 K HA 0.312 4.643 4.320 0.017 0.000 0.230 656 K C 1.415 178.119 176.600 0.173 0.000 1.199 656 K CA 0.692 57.084 56.287 0.176 0.000 1.130 656 K CB -0.070 32.583 32.500 0.254 0.000 1.386 656 K HN 0.530 nan 8.250 nan 0.000 0.280 657 T N -2.865 111.756 114.554 0.111 0.000 3.086 657 T HA -0.024 4.336 4.350 0.017 0.000 0.250 657 T C 0.854 175.605 174.700 0.084 0.000 1.074 657 T CA -0.267 61.881 62.100 0.080 0.000 0.988 657 T CB -0.053 68.848 68.868 0.056 0.000 0.988 657 T HN 0.394 nan 8.240 nan 0.000 0.530 658 T N -0.961 113.656 114.554 0.106 0.000 2.930 658 T HA 0.490 4.850 4.350 0.017 0.000 0.290 658 T C 0.808 175.615 174.700 0.178 0.000 1.052 658 T CA -0.780 61.391 62.100 0.119 0.000 1.017 658 T CB 1.275 70.170 68.868 0.046 0.000 1.137 658 T HN 0.183 nan 8.240 nan 0.000 0.511 659 Y N 0.246 120.609 120.300 0.106 0.000 2.242 659 Y HA 0.138 4.697 4.550 0.015 0.000 0.291 659 Y C 2.051 178.071 175.900 0.200 0.000 1.137 659 Y CA 1.211 59.413 58.100 0.169 0.000 1.181 659 Y CB -0.865 37.657 38.460 0.104 0.000 0.989 659 Y HN 0.709 nan 8.280 nan 0.000 0.527 660 E N 1.128 120.895 120.200 -0.721 0.000 2.077 660 E HA -0.177 4.184 4.350 0.017 0.000 0.193 660 E C 1.958 178.487 176.600 -0.118 0.000 0.989 660 E CA 1.627 57.723 56.400 -0.507 0.000 0.800 660 E CB -0.175 29.208 29.700 -0.527 0.000 0.746 660 E HN 0.602 nan 8.360 nan 0.000 0.452 661 K N -0.186 120.191 120.400 -0.040 0.000 2.228 661 K HA -0.098 4.232 4.320 0.017 0.000 0.202 661 K C 2.011 178.678 176.600 0.111 0.000 1.051 661 K CA 0.592 56.902 56.287 0.039 0.000 0.960 661 K CB -0.052 32.478 32.500 0.051 0.000 0.743 661 K HN 0.127 nan 8.250 nan 0.000 0.458 662 Y N 1.334 121.673 120.300 0.065 0.000 2.243 662 Y HA -0.045 4.515 4.550 0.016 0.000 0.293 662 Y C 1.644 177.626 175.900 0.137 0.000 1.124 662 Y CA 1.112 59.276 58.100 0.108 0.000 1.159 662 Y CB 0.081 38.624 38.460 0.138 0.000 1.008 662 Y HN -0.116 nan 8.280 nan 0.000 0.527 663 L N -0.392 120.940 121.223 0.182 0.000 2.270 663 L HA 0.219 4.569 4.340 0.017 0.000 0.210 663 L C 0.942 177.893 176.870 0.135 0.000 1.104 663 L CA 0.564 55.527 54.840 0.206 0.000 0.804 663 L CB -0.857 41.481 42.059 0.465 0.000 0.937 663 L HN 0.390 nan 8.230 nan 0.000 0.450 664 G N -0.100 108.751 108.800 0.085 0.000 2.785 664 G HA2 -0.136 3.834 3.960 0.017 0.000 0.686 664 G HA3 -0.136 3.834 3.960 0.017 0.000 0.686 664 G C -2.020 172.925 174.900 0.076 0.000 1.155 664 G CA -0.399 44.734 45.100 0.055 0.000 0.760 664 G HN -0.032 nan 8.290 nan 0.000 0.624 665 P HA -0.242 nan 4.420 nan 0.000 0.216 665 P C 1.576 178.909 177.300 0.056 0.000 1.157 665 P CA 1.907 65.029 63.100 0.036 0.000 0.880 665 P CB 0.048 31.761 31.700 0.021 0.000 0.791 666 Q N -1.471 118.369 119.800 0.067 0.000 2.020 666 Q HA -0.200 4.150 4.340 0.017 0.000 0.202 666 Q C 2.430 178.503 176.000 0.121 0.000 0.982 666 Q CA 1.416 57.265 55.803 0.078 0.000 0.838 666 Q CB -0.831 27.948 28.738 0.067 0.000 0.899 666 Q HN 0.265 nan 8.270 nan 0.000 0.423 667 Y N 1.354 121.654 120.300 0.001 0.000 2.181 667 Y HA -0.202 4.359 4.550 0.019 0.000 0.288 667 Y C 2.147 178.049 175.900 0.003 0.000 1.146 667 Y CA 0.837 58.935 58.100 -0.003 0.000 1.164 667 Y CB -0.371 38.089 38.460 0.000 0.000 0.982 667 Y HN -0.170 nan 8.280 nan 0.000 0.515 668 V N 0.249 120.166 119.914 0.004 0.000 2.407 668 V HA -0.306 3.825 4.120 0.017 0.000 0.248 668 V C 2.661 178.720 176.094 -0.057 0.000 1.055 668 V CA 1.696 63.977 62.300 -0.031 0.000 1.049 668 V CB -1.526 30.373 31.823 0.126 0.000 0.662 668 V HN 0.533 nan 8.190 nan 0.000 0.455 669 A N 0.494 123.309 122.820 -0.009 0.000 1.877 669 A HA -0.077 4.254 4.320 0.017 0.000 0.216 669 A C 2.449 180.005 177.584 -0.047 0.000 1.186 669 A CA 1.905 53.942 52.037 -0.001 0.000 0.620 669 A CB -1.303 17.713 19.000 0.027 0.000 0.822 669 A HN 0.509 nan 8.150 nan 0.000 0.443 670 G N 0.214 108.981 108.800 -0.055 0.000 2.476 670 G HA2 -0.251 3.720 3.960 0.017 0.000 0.218 670 G HA3 -0.251 3.720 3.960 0.017 0.000 0.218 670 G C 1.532 176.321 174.900 -0.185 0.000 1.164 670 G CA 1.254 46.314 45.100 -0.066 0.000 0.768 670 G HN 0.488 nan 8.290 nan 0.000 0.560 671 I N 0.705 121.052 120.570 -0.373 0.000 2.226 671 I HA -0.173 4.007 4.170 0.017 0.000 0.245 671 I C 2.997 178.865 176.117 -0.416 0.000 1.100 671 I CA 1.520 62.501 61.300 -0.531 0.000 1.374 671 I CB -0.696 36.696 38.000 -1.015 0.000 1.057 671 I HN 0.112 nan 8.210 nan 0.000 0.413 672 T N 0.580 114.951 114.554 -0.304 0.000 2.720 672 T HA -0.217 4.143 4.350 0.017 0.000 0.268 672 T C 1.848 176.505 174.700 -0.072 0.000 1.037 672 T CA 1.655 63.700 62.100 -0.092 0.000 1.144 672 T CB -0.464 68.428 68.868 0.040 0.000 0.864 672 T HN 0.364 nan 8.240 nan 0.000 0.444 673 N N 0.873 119.523 118.700 -0.083 0.000 2.166 673 N HA -0.082 4.668 4.740 0.017 0.000 0.186 673 N C 1.844 177.225 175.510 -0.214 0.000 1.019 673 N CA 0.903 53.907 53.050 -0.076 0.000 0.856 673 N CB -0.279 38.199 38.487 -0.016 0.000 0.993 673 N HN 0.218 nan 8.380 nan 0.000 0.426 674 L N 1.668 122.744 121.223 -0.244 0.000 2.141 674 L HA -0.021 4.329 4.340 0.017 0.000 0.209 674 L C 2.076 178.892 176.870 -0.089 0.000 1.094 674 L CA 1.307 55.990 54.840 -0.261 0.000 0.763 674 L CB -0.295 41.643 42.059 -0.201 0.000 0.908 674 L HN -0.035 nan 8.230 nan 0.000 0.437 675 K N -0.485 119.872 120.400 -0.071 0.000 2.288 675 K HA -0.048 4.283 4.320 0.017 0.000 0.201 675 K C 1.896 178.511 176.600 0.024 0.000 1.048 675 K CA 0.402 56.695 56.287 0.011 0.000 0.956 675 K CB -0.136 32.388 32.500 0.039 0.000 0.746 675 K HN 0.245 nan 8.250 nan 0.000 0.461 676 K N 0.573 120.968 120.400 -0.009 0.000 2.152 676 K HA -0.113 4.217 4.320 0.017 0.000 0.206 676 K C 2.131 178.740 176.600 0.015 0.000 1.048 676 K CA 0.906 57.200 56.287 0.013 0.000 0.933 676 K CB -0.591 31.920 32.500 0.019 0.000 0.721 676 K HN 0.129 nan 8.250 nan 0.000 0.447 677 c N 0.830 119.424 118.600 -0.009 0.000 2.435 677 c HA -0.020 4.560 4.570 0.017 0.000 0.279 677 c C 1.225 175.332 174.090 0.028 0.000 1.321 677 c CA 0.644 56.959 56.329 -0.024 0.000 1.752 677 c CB -0.665 41.759 42.510 -0.143 0.000 1.959 677 c HN 0.554 nan 8.230 nan 0.000 0.500 678 S N -1.486 114.259 115.700 0.075 0.000 2.608 678 S HA 0.455 4.936 4.470 0.017 0.000 0.285 678 S C -0.926 173.719 174.600 0.075 0.000 1.108 678 S CA -0.414 57.831 58.200 0.075 0.000 0.858 678 S CB 0.838 64.097 63.200 0.098 0.000 1.077 678 S HN 0.394 nan 8.310 nan 0.000 0.450 679 T N -0.731 113.856 114.554 0.054 0.000 2.908 679 T HA 0.859 5.219 4.350 0.017 0.000 0.290 679 T C 0.295 175.013 174.700 0.030 0.000 1.034 679 T CA -0.275 61.855 62.100 0.050 0.000 1.010 679 T CB 1.431 70.329 68.868 0.050 0.000 1.068 679 T HN 1.512 nan 8.240 nan 0.000 0.481 680 S N 1.013 116.726 115.700 0.023 0.000 2.681 680 S HA 0.438 4.918 4.470 0.017 0.000 0.270 680 S C -1.890 172.706 174.600 -0.007 0.000 1.209 680 S CA -1.260 56.941 58.200 0.001 0.000 0.988 680 S CB 0.487 63.684 63.200 -0.004 0.000 1.006 680 S HN 0.500 nan 8.310 nan 0.000 0.558 681 P HA 0.004 nan 4.420 nan 0.000 0.218 681 P C 1.623 178.905 177.300 -0.031 0.000 1.149 681 P CA 0.478 63.560 63.100 -0.030 0.000 0.817 681 P CB 0.036 31.712 31.700 -0.040 0.000 0.785 682 L N -1.025 120.179 121.223 -0.032 0.000 2.017 682 L HA -0.164 4.187 4.340 0.017 0.000 0.208 682 L C 2.207 179.059 176.870 -0.029 0.000 1.073 682 L CA 1.738 56.555 54.840 -0.038 0.000 0.745 682 L CB -0.767 41.264 42.059 -0.047 0.000 0.894 682 L HN 0.006 nan 8.230 nan 0.000 0.432 683 L N -0.730 120.483 121.223 -0.017 0.000 2.046 683 L HA -0.227 4.123 4.340 0.017 0.000 0.208 683 L C 2.643 179.515 176.870 0.003 0.000 1.077 683 L CA 1.084 55.916 54.840 -0.013 0.000 0.747 683 L CB -0.511 41.559 42.059 0.018 0.000 0.896 683 L HN 0.293 nan 8.230 nan 0.000 0.432 684 E N 0.132 120.337 120.200 0.008 0.000 2.058 684 E HA -0.271 4.089 4.350 0.017 0.000 0.194 684 E C 2.216 178.839 176.600 0.037 0.000 0.997 684 E CA 1.553 57.964 56.400 0.018 0.000 0.801 684 E CB -0.046 29.651 29.700 -0.005 0.000 0.746 684 E HN 0.501 nan 8.360 nan 0.000 0.450 685 A N 0.679 123.508 122.820 0.014 0.000 1.858 685 A HA -0.194 4.136 4.320 0.017 0.000 0.216 685 A C 2.587 180.226 177.584 0.091 0.000 1.190 685 A CA 1.526 53.585 52.037 0.037 0.000 0.617 685 A CB -0.932 18.064 19.000 -0.007 0.000 0.827 685 A HN 0.395 nan 8.150 nan 0.000 0.443 686 c N -1.015 117.601 118.600 0.027 0.000 2.422 686 c HA -0.038 4.543 4.570 0.017 0.000 0.279 686 c C 2.648 176.745 174.090 0.012 0.000 1.305 686 c CA 1.280 57.611 56.329 0.002 0.000 1.757 686 c CB -1.120 41.355 42.510 -0.058 0.000 1.962 686 c HN 0.749 nan 8.230 nan 0.000 0.499 687 E N 0.550 120.770 120.200 0.032 0.000 2.077 687 E HA -0.188 4.172 4.350 0.017 0.000 0.193 687 E C 1.749 178.378 176.600 0.049 0.000 0.989 687 E CA 1.184 57.602 56.400 0.030 0.000 0.800 687 E CB -0.453 29.275 29.700 0.046 0.000 0.746 687 E HN 0.636 nan 8.360 nan 0.000 0.452 688 F N 0.409 120.340 119.950 -0.031 0.000 2.134 688 F HA -0.108 4.430 4.527 0.018 0.000 0.299 688 F C 1.633 177.411 175.800 -0.037 0.000 1.097 688 F CA 1.351 59.336 58.000 -0.024 0.000 1.264 688 F CB -0.057 38.934 39.000 -0.015 0.000 1.001 688 F HN 0.017 nan 8.300 nan 0.000 0.479 689 L N -0.066 121.180 121.223 0.038 0.000 2.376 689 L HA -0.067 4.283 4.340 0.017 0.000 0.219 689 L C 2.201 178.974 176.870 -0.163 0.000 1.133 689 L CA 0.376 55.165 54.840 -0.085 0.000 0.816 689 L CB -0.542 41.528 42.059 0.018 0.000 0.933 689 L HN 0.027 nan 8.230 nan 0.000 0.449 690 R N 0.313 120.737 120.500 -0.128 0.000 2.173 690 R HA 0.109 4.460 4.340 0.017 0.000 0.208 690 R C 0.881 177.099 176.300 -0.136 0.000 1.035 690 R CA 0.105 56.135 56.100 -0.117 0.000 1.004 690 R CB -0.314 29.942 30.300 -0.074 0.000 0.917 690 R HN 0.328 nan 8.270 nan 0.000 0.462 691 K N 0.000 120.301 120.400 -0.166 0.000 2.780 691 K HA 0.000 4.330 4.320 0.017 0.000 0.191 691 K CA 0.000 56.200 56.287 -0.144 0.000 0.838 691 K CB 0.000 32.374 32.500 -0.210 0.000 1.064 691 K HN 0.000 nan 8.250 nan 0.000 0.543