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 2e4v_1_B DATA FIRST_RESID 28 DATA SEQUENCE FMRREIKIEG DLVLGGLFPI NEKGTGTEEc GRINEDRGIQ RLEAMLFAID DATA SEQUENCE EINKDNYLLP GVKLGVHILD TcSRDTYALE QSLEFVRASL XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX IPLLIAGVIG GSYSSVSIQV ANLLRLFQIP QISYASTSAK DATA SEQUENCE LSDKSRYDYF ARTVPPDFYQ AKAMAEILRF FNWTYVSTVA SEGDYGETGI DATA SEQUENCE EAFEQEARLR NIcIATAEKV GRSNIRKSYD SVIRELLQKP NARVVVLFMR DATA SEQUENCE SDDSRELIAA ANRVNASFTW VASDGWGAQE SIVKGSEHVA YGAITLELAS DATA SEQUENCE HPVRQFDRYF QSLNPYNNHR NPWFRDFWEQ KFQcSLQNKR NHRQVcDKHL DATA SEQUENCE AIDSSNYEQE SKIMFVVNAV YAMAHALHKM QRTLcPQTTK LcDAMKILDG DATA SEQUENCE KKLYKEYLLK IQFTAPFNPN KGADSIVKFD TFGDGMGRYN VFNLQQTGGK DATA SEQUENCE YSYLKVGHWA ETLSLDVDSI HWSRNSVPTS QcSDPcAPNE MKNMQPGDVc DATA SEQUENCE cWIcIPcEPY EYLVDEFTcM DcGPGQWPTA DLSGcYNLPE 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 28 F HA 0.000 nan 4.527 nan 0.000 0.279 28 F C 0.000 175.820 175.800 0.033 0.000 0.967 28 F CA 0.000 58.020 58.000 0.033 0.000 1.383 28 F CB 0.000 39.015 39.000 0.025 0.000 1.145 29 M N 2.304 121.923 119.600 0.033 0.000 2.060 29 M HA 0.486 5.130 4.480 0.273 0.000 0.342 29 M C -0.520 175.790 176.300 0.016 0.000 1.031 29 M CA -0.285 54.972 55.300 -0.070 0.000 0.981 29 M CB 1.477 34.068 32.600 -0.014 0.000 1.376 29 M HN 0.090 nan 8.290 nan 0.000 0.397 30 R N 3.723 124.226 120.500 0.005 0.000 2.230 30 R HA 0.407 4.912 4.340 0.273 0.000 0.337 30 R C -0.576 175.761 176.300 0.062 0.000 1.063 30 R CA -0.304 55.849 56.100 0.089 0.000 0.935 30 R CB 0.693 31.043 30.300 0.084 0.000 1.121 30 R HN 0.840 nan 8.270 nan 0.000 0.486 31 R N 2.295 122.834 120.500 0.064 0.000 2.774 31 R HA 0.067 4.571 4.340 0.273 0.000 0.269 31 R C -0.208 176.110 176.300 0.029 0.000 1.068 31 R CA 0.318 56.341 56.100 -0.129 0.000 1.180 31 R CB 0.579 30.541 30.300 -0.564 0.000 1.077 31 R HN 0.724 nan 8.270 nan 0.000 0.513 32 E N 0.015 120.127 120.200 -0.147 0.000 2.403 32 E HA 0.279 4.793 4.350 0.273 0.000 0.280 32 E C -1.385 175.272 176.600 0.095 0.000 1.101 32 E CA -0.769 55.744 56.400 0.188 0.000 0.856 32 E CB 0.763 30.632 29.700 0.281 0.000 1.303 32 E HN 0.324 nan 8.360 nan 0.000 0.441 33 I N 1.054 121.810 120.570 0.309 0.000 2.389 33 I HA 0.377 4.711 4.170 0.273 0.000 0.288 33 I C -0.687 175.565 176.117 0.226 0.000 0.999 33 I CA -0.762 60.677 61.300 0.230 0.000 1.129 33 I CB 1.494 39.681 38.000 0.311 0.000 1.288 33 I HN 0.321 nan 8.210 nan 0.000 0.444 34 K N 7.300 127.754 120.400 0.090 0.000 2.483 34 K HA 0.572 5.056 4.320 0.273 0.000 0.256 34 K C -1.292 175.312 176.600 0.007 0.000 0.961 34 K CA -0.657 55.627 56.287 -0.004 0.000 0.873 34 K CB 1.900 34.330 32.500 -0.116 0.000 1.107 34 K HN 0.370 nan 8.250 nan 0.000 0.432 35 I N 3.314 123.899 120.570 0.026 0.000 2.439 35 I HA 0.213 4.547 4.170 0.273 0.000 0.285 35 I C 0.456 176.578 176.117 0.008 0.000 1.021 35 I CA -0.744 60.569 61.300 0.023 0.000 1.091 35 I CB 1.524 39.551 38.000 0.045 0.000 1.242 35 I HN 0.547 nan 8.210 nan 0.000 0.439 36 E N 3.811 124.008 120.200 -0.005 0.000 2.392 36 E HA 0.598 5.112 4.350 0.273 0.000 0.259 36 E C 0.303 176.902 176.600 -0.002 0.000 1.108 36 E CA -0.310 56.084 56.400 -0.009 0.000 0.916 36 E CB 1.414 31.106 29.700 -0.014 0.000 0.989 36 E HN 0.827 nan 8.360 nan 0.000 0.432 37 G N 0.458 109.256 108.800 -0.004 0.000 2.506 37 G HA2 0.035 4.159 3.960 0.273 0.000 0.292 37 G HA3 0.035 4.159 3.960 0.273 0.000 0.292 37 G C -0.367 174.529 174.900 -0.006 0.000 1.425 37 G CA -0.578 44.519 45.100 -0.005 0.000 0.788 37 G HN 0.406 nan 8.290 nan 0.000 0.490 38 D N -1.102 119.293 120.400 -0.009 0.000 2.144 38 D HA -0.013 4.791 4.640 0.273 0.000 0.200 38 D C 0.444 176.739 176.300 -0.007 0.000 0.978 38 D CA 1.215 55.210 54.000 -0.008 0.000 0.833 38 D CB 0.294 41.087 40.800 -0.010 0.000 0.961 38 D HN -0.009 nan 8.370 nan 0.000 0.470 39 L N 0.334 121.552 121.223 -0.009 0.000 2.401 39 L HA 0.337 4.841 4.340 0.273 0.000 0.266 39 L C -0.668 176.197 176.870 -0.009 0.000 0.991 39 L CA -1.027 53.807 54.840 -0.010 0.000 0.818 39 L CB 2.490 44.540 42.059 -0.015 0.000 1.321 39 L HN -0.335 nan 8.230 nan 0.000 0.413 40 V N 4.169 124.080 119.914 -0.005 0.000 2.555 40 V HA 0.545 4.829 4.120 0.273 0.000 0.302 40 V C -0.281 175.803 176.094 -0.018 0.000 1.038 40 V CA -0.728 61.575 62.300 0.005 0.000 0.887 40 V CB 2.038 33.879 31.823 0.029 0.000 0.991 40 V HN 0.467 nan 8.190 nan 0.000 0.434 41 L N 3.635 124.850 121.223 -0.013 0.000 2.307 41 L HA 0.683 5.187 4.340 0.273 0.000 0.284 41 L C 0.856 177.684 176.870 -0.069 0.000 1.023 41 L CA -0.376 54.430 54.840 -0.056 0.000 0.810 41 L CB 1.684 43.727 42.059 -0.028 0.000 1.231 41 L HN 0.808 nan 8.230 nan 0.000 0.423 42 G N 1.383 110.015 108.800 -0.282 0.000 2.476 42 G HA2 0.560 4.684 3.960 0.273 0.000 0.269 42 G HA3 0.560 4.684 3.960 0.273 0.000 0.269 42 G C -0.267 174.519 174.900 -0.190 0.000 1.195 42 G CA -0.205 44.593 45.100 -0.503 0.000 0.843 42 G HN 0.732 nan 8.290 nan 0.000 0.545 43 G N -0.488 108.372 108.800 0.100 0.000 2.638 43 G HA2 0.588 4.712 3.960 0.273 0.000 0.302 43 G HA3 0.588 4.712 3.960 0.273 0.000 0.302 43 G C -1.220 173.805 174.900 0.208 0.000 1.365 43 G CA -0.660 44.548 45.100 0.179 0.000 0.987 43 G HN 0.627 nan 8.290 nan 0.000 0.495 44 L N 1.190 122.336 121.223 -0.128 0.000 2.406 44 L HA 0.629 5.133 4.340 0.273 0.000 0.272 44 L C -1.334 175.308 176.870 -0.380 0.000 0.980 44 L CA -0.558 54.244 54.840 -0.062 0.000 0.831 44 L CB 1.906 43.979 42.059 0.023 0.000 1.253 44 L HN 0.434 nan 8.230 nan 0.000 0.406 45 F N 2.987 123.018 119.950 0.135 0.000 2.601 45 F HA 0.431 5.122 4.527 0.273 0.000 0.309 45 F C -2.139 173.676 175.800 0.025 0.000 1.089 45 F CA -1.827 56.240 58.000 0.112 0.000 0.940 45 F CB 2.168 41.180 39.000 0.020 0.000 1.273 45 F HN 0.248 nan 8.300 nan 0.000 0.450 46 P HA 0.096 nan 4.420 nan 0.000 0.230 46 P C 0.863 178.189 177.300 0.044 0.000 1.791 46 P CA 0.135 63.322 63.100 0.145 0.000 1.020 46 P CB -0.197 31.653 31.700 0.251 0.000 1.977 47 I N -0.513 120.009 120.570 -0.080 0.000 2.194 47 I HA -0.151 4.183 4.170 0.273 0.000 0.246 47 I C 1.122 177.152 176.117 -0.146 0.000 1.093 47 I CA 1.315 62.475 61.300 -0.234 0.000 1.355 47 I CB -1.040 36.544 38.000 -0.693 0.000 1.046 47 I HN 0.266 nan 8.210 nan 0.000 0.413 48 N N 0.808 119.433 118.700 -0.125 0.000 2.384 48 N HA 0.229 5.133 4.740 0.273 0.000 0.301 48 N C -0.152 175.331 175.510 -0.045 0.000 1.133 48 N CA -0.455 52.556 53.050 -0.065 0.000 0.853 48 N CB 2.165 40.612 38.487 -0.067 0.000 1.241 48 N HN 0.017 nan 8.380 nan 0.000 0.502 49 E N 0.675 120.857 120.200 -0.031 0.000 2.369 49 E HA 0.141 4.655 4.350 0.273 0.000 0.255 49 E C -0.334 176.218 176.600 -0.080 0.000 1.172 49 E CA -0.182 56.198 56.400 -0.034 0.000 0.932 49 E CB 0.695 30.379 29.700 -0.027 0.000 1.040 49 E HN 0.198 nan 8.360 nan 0.000 0.454 50 K N 0.116 120.456 120.400 -0.099 0.000 2.485 50 K HA 0.165 4.649 4.320 0.273 0.000 0.277 50 K C 0.040 176.585 176.600 -0.092 0.000 0.990 50 K CA 0.345 56.561 56.287 -0.119 0.000 0.994 50 K CB 0.417 32.844 32.500 -0.121 0.000 0.906 50 K HN 0.600 nan 8.250 nan 0.000 0.488 51 G N 1.231 109.974 108.800 -0.096 0.000 2.432 51 G HA2 0.147 4.271 3.960 0.273 0.000 0.257 51 G HA3 0.147 4.271 3.960 0.273 0.000 0.257 51 G C -0.299 174.574 174.900 -0.045 0.000 1.238 51 G CA -0.517 44.544 45.100 -0.064 0.000 0.838 51 G HN 0.592 nan 8.290 nan 0.000 0.547 52 T N -0.303 114.232 114.554 -0.031 0.000 2.767 52 T HA 0.622 5.136 4.350 0.273 0.000 0.288 52 T C 1.154 175.847 174.700 -0.012 0.000 0.963 52 T CA 0.558 62.643 62.100 -0.024 0.000 1.019 52 T CB 1.205 70.058 68.868 -0.025 0.000 0.923 52 T HN 2.201 nan 8.240 nan 0.000 0.468 53 G N 3.631 112.426 108.800 -0.007 0.000 2.523 53 G HA2 -0.374 3.750 3.960 0.273 0.000 0.271 53 G HA3 -0.374 3.750 3.960 0.273 0.000 0.271 53 G C 1.098 176.001 174.900 0.004 0.000 1.146 53 G CA 1.076 46.176 45.100 0.000 0.000 0.961 53 G HN 1.764 nan 8.290 nan 0.000 0.549 54 T N 0.421 114.980 114.554 0.009 0.000 3.023 54 T HA 0.266 4.780 4.350 0.273 0.000 0.266 54 T C 1.036 175.748 174.700 0.020 0.000 1.093 54 T CA 1.570 63.680 62.100 0.016 0.000 1.129 54 T CB -0.344 68.535 68.868 0.018 0.000 0.899 54 T HN 1.097 nan 8.240 nan 0.000 0.491 55 E N 1.179 121.387 120.200 0.014 0.000 2.366 55 E HA 0.247 4.761 4.350 0.273 0.000 0.266 55 E C 0.253 176.852 176.600 -0.003 0.000 1.051 55 E CA -0.592 55.817 56.400 0.014 0.000 0.884 55 E CB 1.090 30.797 29.700 0.011 0.000 1.006 55 E HN 0.348 nan 8.360 nan 0.000 0.417 56 E N 1.093 121.290 120.200 -0.005 0.000 2.140 56 E HA 0.031 4.545 4.350 0.273 0.000 0.191 56 E C -0.028 176.460 176.600 -0.186 0.000 0.973 56 E CA 0.472 56.836 56.400 -0.061 0.000 0.829 56 E CB 0.309 30.017 29.700 0.012 0.000 0.781 56 E HN 0.478 nan 8.360 nan 0.000 0.466 57 c N -0.071 118.436 118.600 -0.154 0.000 2.614 57 c HA 0.726 5.460 4.570 0.273 0.000 0.320 57 c C 0.923 174.974 174.090 -0.064 0.000 1.200 57 c CA -0.853 55.379 56.329 -0.162 0.000 1.700 57 c CB 1.230 43.642 42.510 -0.163 0.000 2.275 57 c HN 0.450 nan 8.230 nan 0.000 0.492 58 G N 0.845 109.613 108.800 -0.053 0.000 3.407 58 G HA2 0.477 4.601 3.960 0.273 0.000 0.187 58 G HA3 0.477 4.601 3.960 0.273 0.000 0.187 58 G C -0.427 174.475 174.900 0.004 0.000 1.262 58 G CA -0.588 44.500 45.100 -0.021 0.000 0.808 58 G HN 0.734 nan 8.290 nan 0.000 0.687 59 R N -0.437 120.062 120.500 -0.000 0.000 2.726 59 R HA 0.285 4.789 4.340 0.273 0.000 0.272 59 R C -0.155 176.161 176.300 0.027 0.000 1.097 59 R CA -0.479 55.630 56.100 0.015 0.000 1.198 59 R CB 0.528 30.826 30.300 -0.003 0.000 1.114 59 R HN 0.164 nan 8.270 nan 0.000 0.550 60 I N 2.073 122.675 120.570 0.054 0.000 2.529 60 I HA -0.039 4.295 4.170 0.273 0.000 0.284 60 I C 0.374 176.531 176.117 0.068 0.000 1.082 60 I CA -0.150 61.199 61.300 0.081 0.000 1.406 60 I CB 0.517 38.616 38.000 0.164 0.000 1.405 60 I HN 0.504 nan 8.210 nan 0.000 0.548 61 N N 6.405 125.133 118.700 0.048 0.000 2.469 61 N HA 0.091 4.995 4.740 0.273 0.000 0.239 61 N C 0.915 176.466 175.510 0.068 0.000 1.053 61 N CA -0.093 52.984 53.050 0.045 0.000 0.937 61 N CB 0.721 39.229 38.487 0.035 0.000 1.163 61 N HN 0.466 nan 8.380 nan 0.000 0.509 62 E N 2.076 122.351 120.200 0.125 0.000 2.017 62 E HA -0.187 4.327 4.350 0.273 0.000 0.193 62 E C 0.200 176.873 176.600 0.122 0.000 0.997 62 E CA 1.494 58.033 56.400 0.232 0.000 0.804 62 E CB 0.187 30.070 29.700 0.305 0.000 0.757 62 E HN 0.574 nan 8.360 nan 0.000 0.448 63 D N 0.121 120.569 120.400 0.080 0.000 2.106 63 D HA -0.021 4.783 4.640 0.273 0.000 0.203 63 D C 1.856 178.134 176.300 -0.038 0.000 0.977 63 D CA 0.881 54.897 54.000 0.027 0.000 0.844 63 D CB -0.061 40.757 40.800 0.031 0.000 1.002 63 D HN -0.021 nan 8.370 nan 0.000 0.461 64 R N 0.059 120.546 120.500 -0.023 0.000 2.307 64 R HA 0.188 4.692 4.340 0.273 0.000 0.199 64 R C 1.634 177.932 176.300 -0.004 0.000 1.000 64 R CA 0.621 56.706 56.100 -0.025 0.000 1.023 64 R CB 0.284 30.567 30.300 -0.027 0.000 0.908 64 R HN 0.153 nan 8.270 nan 0.000 0.473 65 G N 0.804 109.587 108.800 -0.029 0.000 2.764 65 G HA2 -0.025 4.099 3.960 0.273 0.000 0.218 65 G HA3 -0.025 4.099 3.960 0.273 0.000 0.218 65 G C 1.212 176.017 174.900 -0.159 0.000 1.304 65 G CA -0.287 44.784 45.100 -0.047 0.000 0.847 65 G HN -0.065 nan 8.290 nan 0.000 0.610 66 I N 1.232 121.702 120.570 -0.167 0.000 2.179 66 I HA -0.150 4.184 4.170 0.273 0.000 0.242 66 I C 2.826 178.798 176.117 -0.241 0.000 1.088 66 I CA 1.266 62.425 61.300 -0.235 0.000 1.357 66 I CB -1.097 36.592 38.000 -0.518 0.000 1.051 66 I HN 0.309 nan 8.210 nan 0.000 0.409 67 Q N 0.289 119.908 119.800 -0.301 0.000 2.002 67 Q HA -0.215 4.289 4.340 0.273 0.000 0.204 67 Q C 2.414 178.211 176.000 -0.339 0.000 0.988 67 Q CA 1.710 57.252 55.803 -0.436 0.000 0.843 67 Q CB -0.130 28.379 28.738 -0.383 0.000 0.908 67 Q HN 0.455 nan 8.270 nan 0.000 0.420 68 R N 0.405 120.690 120.500 -0.359 0.000 2.105 68 R HA -0.159 4.345 4.340 0.273 0.000 0.239 68 R C 2.439 178.234 176.300 -0.841 0.000 1.135 68 R CA 1.128 56.949 56.100 -0.465 0.000 0.967 68 R CB -0.536 29.600 30.300 -0.273 0.000 0.861 68 R HN 0.325 nan 8.270 nan 0.000 0.442 69 L N 1.213 121.852 121.223 -0.974 0.000 1.989 69 L HA -0.192 4.312 4.340 0.273 0.000 0.211 69 L C 1.983 178.583 176.870 -0.451 0.000 1.071 69 L CA 1.660 55.823 54.840 -1.129 0.000 0.749 69 L CB -0.174 41.539 42.059 -0.577 0.000 0.890 69 L HN 0.151 nan 8.230 nan 0.000 0.431 70 E N 0.230 120.349 120.200 -0.136 0.000 2.204 70 E HA -0.168 4.346 4.350 0.273 0.000 0.194 70 E C 2.116 178.867 176.600 0.251 0.000 0.989 70 E CA 1.091 57.614 56.400 0.206 0.000 0.824 70 E CB -0.164 29.829 29.700 0.489 0.000 0.756 70 E HN 0.672 nan 8.360 nan 0.000 0.477 71 A N 0.997 123.800 122.820 -0.028 0.000 2.015 71 A HA -0.113 4.371 4.320 0.273 0.000 0.219 71 A C 2.162 179.744 177.584 -0.003 0.000 1.163 71 A CA 1.296 53.201 52.037 -0.220 0.000 0.646 71 A CB -0.396 18.179 19.000 -0.708 0.000 0.806 71 A HN 0.236 nan 8.150 nan 0.000 0.448 72 M N -1.190 118.383 119.600 -0.046 0.000 2.156 72 M HA -0.029 4.615 4.480 0.273 0.000 0.264 72 M C 1.593 177.932 176.300 0.065 0.000 1.067 72 M CA 1.288 56.632 55.300 0.073 0.000 1.131 72 M CB -0.083 32.627 32.600 0.184 0.000 1.368 72 M HN 0.290 nan 8.290 nan 0.000 0.416 73 L N 0.099 121.355 121.223 0.055 0.000 2.083 73 L HA -0.153 4.352 4.340 0.273 0.000 0.209 73 L C 2.221 179.067 176.870 -0.039 0.000 1.083 73 L CA 1.747 56.620 54.840 0.055 0.000 0.752 73 L CB -1.595 40.539 42.059 0.126 0.000 0.899 73 L HN 0.400 nan 8.230 nan 0.000 0.433 74 F N 0.594 120.368 119.950 -0.295 0.000 2.075 74 F HA -0.219 4.472 4.527 0.273 0.000 0.297 74 F C 2.362 178.055 175.800 -0.177 0.000 1.113 74 F CA 1.557 59.239 58.000 -0.530 0.000 1.218 74 F CB -0.640 38.058 39.000 -0.504 0.000 0.984 74 F HN 0.044 nan 8.300 nan 0.000 0.472 75 A N 1.190 123.879 122.820 -0.219 0.000 1.908 75 A HA -0.169 4.315 4.320 0.273 0.000 0.218 75 A C 2.296 179.792 177.584 -0.147 0.000 1.181 75 A CA 1.944 53.924 52.037 -0.095 0.000 0.627 75 A CB -1.151 17.970 19.000 0.202 0.000 0.818 75 A HN 0.469 nan 8.150 nan 0.000 0.445 76 I N 0.383 120.888 120.570 -0.109 0.000 2.226 76 I HA -0.211 4.123 4.170 0.273 0.000 0.245 76 I C 1.886 177.934 176.117 -0.115 0.000 1.100 76 I CA 1.699 62.936 61.300 -0.104 0.000 1.374 76 I CB -1.472 36.508 38.000 -0.033 0.000 1.057 76 I HN 0.302 nan 8.210 nan 0.000 0.413 77 D N 0.803 121.128 120.400 -0.125 0.000 2.104 77 D HA -0.175 4.629 4.640 0.273 0.000 0.194 77 D C 2.118 178.356 176.300 -0.103 0.000 0.994 77 D CA 1.088 55.031 54.000 -0.095 0.000 0.830 77 D CB -0.118 40.634 40.800 -0.081 0.000 0.959 77 D HN 0.298 nan 8.370 nan 0.000 0.452 78 E N 0.523 120.614 120.200 -0.182 0.000 2.058 78 E HA -0.124 4.390 4.350 0.273 0.000 0.194 78 E C 2.529 179.121 176.600 -0.014 0.000 0.997 78 E CA 0.389 56.754 56.400 -0.058 0.000 0.801 78 E CB -0.343 29.373 29.700 0.026 0.000 0.746 78 E HN 0.421 nan 8.360 nan 0.000 0.450 79 I N 1.696 122.197 120.570 -0.115 0.000 2.226 79 I HA -0.244 4.090 4.170 0.273 0.000 0.245 79 I C 1.623 177.672 176.117 -0.114 0.000 1.100 79 I CA 0.846 62.029 61.300 -0.195 0.000 1.374 79 I CB -0.337 37.442 38.000 -0.367 0.000 1.057 79 I HN -0.006 nan 8.210 nan 0.000 0.413 80 N N 1.086 119.733 118.700 -0.088 0.000 2.571 80 N HA -0.084 4.820 4.740 0.273 0.000 0.189 80 N C 1.178 176.670 175.510 -0.029 0.000 1.154 80 N CA 0.879 53.897 53.050 -0.054 0.000 0.907 80 N CB 0.046 38.508 38.487 -0.042 0.000 0.977 80 N HN 0.471 nan 8.380 nan 0.000 0.449 81 K N -0.539 119.851 120.400 -0.016 0.000 2.402 81 K HA 0.074 4.558 4.320 0.273 0.000 0.203 81 K C -0.264 176.351 176.600 0.025 0.000 1.077 81 K CA -0.240 56.053 56.287 0.011 0.000 1.051 81 K CB 0.878 33.397 32.500 0.032 0.000 0.907 81 K HN -0.062 nan 8.250 nan 0.000 0.554 82 D N 1.328 121.738 120.400 0.016 0.000 2.339 82 D HA 0.064 4.868 4.640 0.273 0.000 0.241 82 D C 0.251 176.553 176.300 0.004 0.000 1.183 82 D CA 0.025 54.055 54.000 0.050 0.000 0.859 82 D CB 0.705 41.530 40.800 0.041 0.000 1.067 82 D HN -0.036 nan 8.370 nan 0.000 0.484 83 N N 3.031 121.719 118.700 -0.019 0.000 2.515 83 N HA -0.108 4.796 4.740 0.273 0.000 0.185 83 N C 0.392 175.658 175.510 -0.408 0.000 1.109 83 N CA 0.477 53.389 53.050 -0.230 0.000 0.903 83 N CB 0.162 38.442 38.487 -0.346 0.000 0.969 83 N HN 0.558 nan 8.380 nan 0.000 0.450 84 Y N -0.252 120.027 120.300 -0.036 0.000 2.444 84 Y HA 0.318 5.032 4.550 0.273 0.000 0.249 84 Y C 0.272 176.065 175.900 -0.178 0.000 1.134 84 Y CA -0.435 57.639 58.100 -0.044 0.000 1.261 84 Y CB 0.629 39.069 38.460 -0.034 0.000 1.143 84 Y HN -0.097 nan 8.280 nan 0.000 0.523 85 L N 0.430 121.578 121.223 -0.125 0.000 2.372 85 L HA 0.478 4.982 4.340 0.273 0.000 0.273 85 L C -0.423 176.333 176.870 -0.190 0.000 0.989 85 L CA -1.014 53.577 54.840 -0.414 0.000 0.841 85 L CB 1.037 42.858 42.059 -0.397 0.000 1.225 85 L HN 0.073 nan 8.230 nan 0.000 0.414 86 L N 5.081 126.337 121.223 0.055 0.000 3.717 86 L HA -0.120 4.384 4.340 0.273 0.000 0.414 86 L C -2.101 174.787 176.870 0.029 0.000 1.228 86 L CA 0.641 55.550 54.840 0.114 0.000 0.918 86 L CB -1.800 40.249 42.059 -0.016 0.000 1.865 86 L HN 0.564 nan 8.230 nan 0.000 0.922 87 P HA 0.329 nan 4.420 nan 0.000 0.271 87 P C 1.209 178.500 177.300 -0.014 0.000 1.218 87 P CA 1.156 64.242 63.100 -0.024 0.000 0.780 87 P CB 1.103 32.767 31.700 -0.060 0.000 0.901 88 G N 0.840 109.625 108.800 -0.025 0.000 2.212 88 G HA2 -0.198 3.926 3.960 0.273 0.000 0.266 88 G HA3 -0.198 3.926 3.960 0.273 0.000 0.266 88 G C -0.150 174.740 174.900 -0.017 0.000 0.978 88 G CA 0.127 45.214 45.100 -0.021 0.000 0.632 88 G HN 0.585 nan 8.290 nan 0.000 0.537 89 V N 1.339 121.245 119.914 -0.015 0.000 2.462 89 V HA 0.416 4.700 4.120 0.273 0.000 0.288 89 V C 0.324 176.405 176.094 -0.022 0.000 1.020 89 V CA -0.968 61.323 62.300 -0.015 0.000 0.857 89 V CB 1.654 33.471 31.823 -0.009 0.000 1.013 89 V HN 0.360 nan 8.190 nan 0.000 0.431 90 K N 4.806 125.193 120.400 -0.021 0.000 2.322 90 K HA 0.488 4.972 4.320 0.273 0.000 0.283 90 K C -0.776 175.810 176.600 -0.025 0.000 1.042 90 K CA -0.412 55.861 56.287 -0.024 0.000 0.958 90 K CB 0.726 33.216 32.500 -0.017 0.000 0.984 90 K HN 0.564 nan 8.250 nan 0.000 0.473 91 L N 3.680 124.883 121.223 -0.033 0.000 2.276 91 L HA 0.342 4.846 4.340 0.273 0.000 0.286 91 L C 0.793 177.655 176.870 -0.013 0.000 1.061 91 L CA -0.503 54.318 54.840 -0.031 0.000 0.807 91 L CB 1.532 43.559 42.059 -0.054 0.000 1.177 91 L HN 0.836 nan 8.230 nan 0.000 0.429 92 G N 2.300 111.100 108.800 -0.000 0.000 2.753 92 G HA2 0.738 4.862 3.960 0.273 0.000 0.285 92 G HA3 0.738 4.862 3.960 0.273 0.000 0.285 92 G C -0.794 174.131 174.900 0.041 0.000 1.344 92 G CA -0.365 44.746 45.100 0.018 0.000 1.050 92 G HN 0.532 nan 8.290 nan 0.000 0.532 93 V N -3.912 116.046 119.914 0.075 0.000 3.178 93 V HA 0.710 4.994 4.120 0.273 0.000 0.302 93 V C -1.302 174.924 176.094 0.219 0.000 1.262 93 V CA -1.014 61.365 62.300 0.132 0.000 1.030 93 V CB 1.717 33.631 31.823 0.152 0.000 1.074 93 V HN 1.063 nan 8.190 nan 0.000 0.438 94 H N 2.224 121.389 119.070 0.158 0.000 2.974 94 H HA 0.635 5.355 4.556 0.274 0.000 0.285 94 H C -1.361 174.185 175.328 0.362 0.000 1.227 94 H CA -0.688 55.512 56.048 0.253 0.000 1.569 94 H CB 1.097 31.042 29.762 0.305 0.000 1.648 94 H HN 0.746 nan 8.280 nan 0.000 0.521 95 I N 5.870 126.745 120.570 0.509 0.000 2.353 95 I HA 0.275 4.609 4.170 0.273 0.000 0.293 95 I C -0.492 175.920 176.117 0.492 0.000 0.992 95 I CA -0.528 61.063 61.300 0.485 0.000 1.268 95 I CB 1.570 39.860 38.000 0.483 0.000 1.387 95 I HN 0.344 nan 8.210 nan 0.000 0.478 96 L N 4.287 125.747 121.223 0.396 0.000 2.309 96 L HA 0.514 5.018 4.340 0.273 0.000 0.261 96 L C -0.576 176.430 176.870 0.225 0.000 1.021 96 L CA -0.905 54.122 54.840 0.312 0.000 0.823 96 L CB 2.065 44.173 42.059 0.081 0.000 1.366 96 L HN 0.474 nan 8.230 nan 0.000 0.423 97 D N -0.192 120.332 120.400 0.205 0.000 2.210 97 D HA 0.184 4.988 4.640 0.273 0.000 0.249 97 D C 0.625 177.065 176.300 0.233 0.000 1.078 97 D CA -0.084 53.965 54.000 0.081 0.000 0.875 97 D CB 2.002 42.851 40.800 0.082 0.000 1.175 97 D HN 0.685 nan 8.370 nan 0.000 0.440 98 T N -1.133 113.516 114.554 0.158 0.000 3.022 98 T HA 0.030 4.544 4.350 0.273 0.000 0.250 98 T C 1.364 176.126 174.700 0.104 0.000 1.060 98 T CA 0.028 62.259 62.100 0.218 0.000 1.013 98 T CB -0.631 68.329 68.868 0.152 0.000 0.982 98 T HN 0.570 nan 8.240 nan 0.000 0.508 99 c N 1.820 120.380 118.600 -0.067 0.000 4.274 99 c HA -0.196 4.538 4.570 0.273 0.000 0.297 99 c C 1.374 175.378 174.090 -0.144 0.000 1.446 99 c CA 0.358 56.552 56.329 -0.225 0.000 2.016 99 c CB -3.208 38.919 42.510 -0.638 0.000 1.273 99 c HN 0.873 nan 8.230 nan 0.000 0.782 100 S N -2.014 113.664 115.700 -0.038 0.000 3.358 100 S HA -0.237 4.398 4.470 0.273 0.000 0.309 100 S C 0.103 174.566 174.600 -0.228 0.000 1.247 100 S CA 1.740 59.872 58.200 -0.114 0.000 0.961 100 S CB -0.729 62.364 63.200 -0.179 0.000 1.074 100 S HN 0.878 nan 8.310 nan 0.000 0.625 101 R N 0.663 121.110 120.500 -0.088 0.000 2.480 101 R HA 0.272 4.776 4.340 0.273 0.000 0.306 101 R C 0.680 177.000 176.300 0.033 0.000 0.958 101 R CA -0.375 55.693 56.100 -0.053 0.000 0.861 101 R CB 1.107 31.396 30.300 -0.019 0.000 1.171 101 R HN 0.236 nan 8.270 nan 0.000 0.445 102 D N 1.442 121.846 120.400 0.005 0.000 2.116 102 D HA -0.244 4.560 4.640 0.273 0.000 0.193 102 D C 1.479 177.808 176.300 0.048 0.000 0.998 102 D CA 2.434 56.452 54.000 0.030 0.000 0.836 102 D CB -0.628 40.179 40.800 0.012 0.000 0.951 102 D HN 0.597 nan 8.370 nan 0.000 0.449 103 T N -2.493 112.090 114.554 0.049 0.000 2.720 103 T HA -0.290 4.224 4.350 0.273 0.000 0.268 103 T C 2.103 176.842 174.700 0.066 0.000 1.037 103 T CA 1.342 63.471 62.100 0.048 0.000 1.144 103 T CB -1.191 67.706 68.868 0.048 0.000 0.864 103 T HN 0.292 nan 8.240 nan 0.000 0.444 104 Y N 2.230 122.519 120.300 -0.017 0.000 2.200 104 Y HA 0.167 4.881 4.550 0.273 0.000 0.290 104 Y C 2.848 178.735 175.900 -0.022 0.000 1.137 104 Y CA 0.946 59.037 58.100 -0.015 0.000 1.163 104 Y CB -0.778 37.678 38.460 -0.007 0.000 0.988 104 Y HN 0.303 nan 8.280 nan 0.000 0.518 105 A N 0.338 123.256 122.820 0.162 0.000 1.908 105 A HA -0.191 4.293 4.320 0.273 0.000 0.218 105 A C 2.342 179.907 177.584 -0.032 0.000 1.181 105 A CA 1.712 53.796 52.037 0.078 0.000 0.627 105 A CB -1.147 17.908 19.000 0.092 0.000 0.818 105 A HN 0.597 nan 8.150 nan 0.000 0.445 106 L N -0.296 120.914 121.223 -0.022 0.000 1.994 106 L HA -0.198 4.306 4.340 0.273 0.000 0.208 106 L C 2.724 179.527 176.870 -0.112 0.000 1.071 106 L CA 1.920 56.734 54.840 -0.043 0.000 0.745 106 L CB -0.511 41.539 42.059 -0.015 0.000 0.892 106 L HN 0.476 nan 8.230 nan 0.000 0.431 107 E N -0.383 119.724 120.200 -0.154 0.000 2.085 107 E HA -0.262 4.252 4.350 0.273 0.000 0.194 107 E C 2.072 178.503 176.600 -0.282 0.000 0.994 107 E CA 1.038 57.312 56.400 -0.210 0.000 0.801 107 E CB -0.413 29.135 29.700 -0.254 0.000 0.743 107 E HN 0.582 nan 8.360 nan 0.000 0.453 108 Q N 0.737 120.324 119.800 -0.355 0.000 2.084 108 Q HA -0.054 4.450 4.340 0.273 0.000 0.202 108 Q C 2.348 178.043 176.000 -0.509 0.000 0.978 108 Q CA 1.075 56.644 55.803 -0.389 0.000 0.844 108 Q CB -0.440 28.110 28.738 -0.313 0.000 0.898 108 Q HN 0.178 nan 8.270 nan 0.000 0.426 109 S N 1.121 116.563 115.700 -0.430 0.000 2.419 109 S HA -0.101 4.533 4.470 0.273 0.000 0.235 109 S C 1.818 176.182 174.600 -0.394 0.000 1.019 109 S CA 0.408 58.305 58.200 -0.505 0.000 0.982 109 S CB -0.131 63.010 63.200 -0.097 0.000 0.789 109 S HN 0.178 nan 8.310 nan 0.000 0.490 110 L N 1.775 122.829 121.223 -0.282 0.000 2.189 110 L HA -0.108 4.397 4.340 0.273 0.000 0.214 110 L C 2.289 179.014 176.870 -0.242 0.000 1.097 110 L CA 1.568 56.278 54.840 -0.218 0.000 0.764 110 L CB -1.200 40.757 42.059 -0.171 0.000 0.900 110 L HN 0.250 nan 8.230 nan 0.000 0.436 111 E N -1.027 118.970 120.200 -0.338 0.000 2.160 111 E HA -0.209 4.305 4.350 0.273 0.000 0.195 111 E C 2.178 178.705 176.600 -0.121 0.000 0.991 111 E CA 1.267 57.505 56.400 -0.270 0.000 0.810 111 E CB -0.197 29.247 29.700 -0.425 0.000 0.742 111 E HN 0.550 nan 8.360 nan 0.000 0.466 112 F N -0.893 118.982 119.950 -0.126 0.000 2.259 112 F HA -0.115 4.576 4.527 0.273 0.000 0.298 112 F C 2.199 177.908 175.800 -0.152 0.000 1.088 112 F CA 0.507 58.446 58.000 -0.101 0.000 1.358 112 F CB -0.014 38.928 39.000 -0.097 0.000 1.040 112 F HN 0.060 nan 8.300 nan 0.000 0.505 113 V N -1.408 118.447 119.914 -0.099 0.000 2.878 113 V HA -0.020 4.264 4.120 0.273 0.000 0.250 113 V C 1.973 177.865 176.094 -0.337 0.000 1.075 113 V CA 0.828 62.883 62.300 -0.408 0.000 1.096 113 V CB -0.617 30.607 31.823 -0.998 0.000 0.724 113 V HN 0.173 nan 8.190 nan 0.000 0.467 114 R N 1.259 121.636 120.500 -0.206 0.000 2.152 114 R HA 0.073 4.577 4.340 0.273 0.000 0.232 114 R C 2.519 178.783 176.300 -0.060 0.000 1.117 114 R CA 1.367 57.391 56.100 -0.127 0.000 0.981 114 R CB -0.688 29.562 30.300 -0.084 0.000 0.870 114 R HN 0.619 nan 8.270 nan 0.000 0.451 115 A N 1.331 124.140 122.820 -0.018 0.000 1.978 115 A HA -0.159 4.325 4.320 0.273 0.000 0.220 115 A C 1.845 179.435 177.584 0.009 0.000 1.170 115 A CA 1.813 53.867 52.037 0.029 0.000 0.636 115 A CB -0.371 18.689 19.000 0.099 0.000 0.810 115 A HN 0.390 nan 8.150 nan 0.000 0.448 116 S N -1.255 114.435 115.700 -0.016 0.000 2.768 116 S HA 0.521 5.155 4.470 0.273 0.000 0.246 116 S C -0.024 174.584 174.600 0.013 0.000 1.006 116 S CA -0.368 57.835 58.200 0.005 0.000 1.075 116 S CB -0.577 62.634 63.200 0.019 0.000 0.786 116 S HN 0.128 nan 8.310 nan 0.000 0.468 139 P HA 0.453 nan 4.420 nan 0.000 0.279 139 P C -0.754 176.549 177.300 0.004 0.000 1.239 139 P CA 0.030 63.132 63.100 0.004 0.000 0.789 139 P CB 1.499 33.213 31.700 0.023 0.000 0.933 140 L N 2.917 124.150 121.223 0.018 0.000 2.282 140 L HA 0.299 4.803 4.340 0.273 0.000 0.288 140 L C 0.549 177.468 176.870 0.081 0.000 1.033 140 L CA -1.355 53.502 54.840 0.028 0.000 0.807 140 L CB 1.340 43.395 42.059 -0.007 0.000 1.209 140 L HN 0.318 nan 8.230 nan 0.000 0.423 141 L N 5.239 126.490 121.223 0.046 0.000 2.477 141 L HA 0.193 4.697 4.340 0.273 0.000 0.272 141 L C -0.191 176.701 176.870 0.037 0.000 1.157 141 L CA 0.349 55.214 54.840 0.042 0.000 0.889 141 L CB 0.166 42.239 42.059 0.024 0.000 1.158 141 L HN 0.277 nan 8.230 nan 0.000 0.473 142 I N 6.208 126.796 120.570 0.030 0.000 2.312 142 I HA 0.205 4.539 4.170 0.273 0.000 0.291 142 I C 1.264 177.356 176.117 -0.042 0.000 1.031 142 I CA -0.049 61.233 61.300 -0.030 0.000 1.293 142 I CB 0.181 38.120 38.000 -0.103 0.000 1.403 142 I HN 0.809 nan 8.210 nan 0.000 0.484 143 A N 5.234 128.025 122.820 -0.047 0.000 1.930 143 A HA 0.433 4.917 4.320 0.273 0.000 0.215 143 A C 1.086 178.637 177.584 -0.055 0.000 1.176 143 A CA 1.122 53.138 52.037 -0.035 0.000 0.632 143 A CB -0.121 18.860 19.000 -0.032 0.000 0.819 143 A HN 0.833 nan 8.150 nan 0.000 0.445 144 G N -2.640 106.097 108.800 -0.105 0.000 2.601 144 G HA2 0.481 4.605 3.960 0.273 0.000 0.291 144 G HA3 0.481 4.605 3.960 0.273 0.000 0.291 144 G C -1.743 173.037 174.900 -0.200 0.000 1.456 144 G CA -0.228 44.796 45.100 -0.127 0.000 0.804 144 G HN 0.375 nan 8.290 nan 0.000 0.499 145 V N 1.486 121.284 119.914 -0.194 0.000 2.495 145 V HA 0.484 4.769 4.120 0.273 0.000 0.298 145 V C -0.444 175.572 176.094 -0.129 0.000 1.031 145 V CA -0.901 61.248 62.300 -0.251 0.000 0.871 145 V CB 1.705 33.360 31.823 -0.280 0.000 0.988 145 V HN 0.598 nan 8.190 nan 0.000 0.432 146 I N 4.508 125.020 120.570 -0.096 0.000 2.307 146 I HA 0.793 5.127 4.170 0.273 0.000 0.289 146 I C 0.659 176.726 176.117 -0.084 0.000 1.021 146 I CA 0.445 61.737 61.300 -0.013 0.000 1.224 146 I CB 0.400 38.462 38.000 0.103 0.000 1.376 146 I HN 0.876 nan 8.210 nan 0.000 0.470 147 G N 3.470 112.179 108.800 -0.151 0.000 2.337 147 G HA2 0.534 4.658 3.960 0.273 0.000 0.298 147 G HA3 0.534 4.658 3.960 0.273 0.000 0.298 147 G C -0.613 174.091 174.900 -0.326 0.000 1.335 147 G CA 0.044 44.944 45.100 -0.332 0.000 0.875 147 G HN 1.006 nan 8.290 nan 0.000 0.579 148 G N -1.545 107.046 108.800 -0.349 0.000 3.225 148 G HA2 0.385 4.509 3.960 0.273 0.000 0.686 148 G HA3 0.385 4.509 3.960 0.273 0.000 0.686 148 G C 0.343 175.018 174.900 -0.376 0.000 1.105 148 G CA 0.529 45.510 45.100 -0.199 0.000 0.831 148 G HN 1.637 nan 8.290 nan 0.000 0.578 149 S N 0.731 116.338 115.700 -0.156 0.000 2.655 149 S HA 0.275 4.909 4.470 0.273 0.000 0.231 149 S C 0.794 175.260 174.600 -0.223 0.000 1.044 149 S CA 0.343 58.443 58.200 -0.167 0.000 0.910 149 S CB 0.008 63.189 63.200 -0.031 0.000 0.833 149 S HN 0.576 nan 8.310 nan 0.000 0.581 150 Y N 2.599 122.849 120.300 -0.083 0.000 2.442 150 Y HA 0.132 4.846 4.550 0.272 0.000 0.330 150 Y C 1.839 177.685 175.900 -0.091 0.000 1.129 150 Y CA -0.118 57.919 58.100 -0.104 0.000 1.365 150 Y CB 0.433 38.853 38.460 -0.066 0.000 1.233 150 Y HN 0.118 nan 8.280 nan 0.000 0.529 151 S N 1.117 116.850 115.700 0.055 0.000 2.374 151 S HA -0.266 4.368 4.470 0.273 0.000 0.227 151 S C 2.224 176.814 174.600 -0.016 0.000 1.037 151 S CA 1.732 59.937 58.200 0.008 0.000 1.024 151 S CB -0.469 62.779 63.200 0.080 0.000 0.861 151 S HN 0.888 nan 8.310 nan 0.000 0.456 152 S N 1.808 117.541 115.700 0.054 0.000 2.370 152 S HA -0.139 4.495 4.470 0.273 0.000 0.226 152 S C 2.106 176.707 174.600 0.002 0.000 1.033 152 S CA 1.430 59.641 58.200 0.018 0.000 1.011 152 S CB -1.059 62.159 63.200 0.031 0.000 0.852 152 S HN 0.527 nan 8.310 nan 0.000 0.457 153 V N 0.704 120.640 119.914 0.036 0.000 2.453 153 V HA -0.042 4.242 4.120 0.273 0.000 0.247 153 V C 2.209 178.299 176.094 -0.007 0.000 1.048 153 V CA 2.213 64.531 62.300 0.030 0.000 1.049 153 V CB -1.231 30.635 31.823 0.071 0.000 0.672 153 V HN 0.509 nan 8.190 nan 0.000 0.457 154 S N 0.465 116.136 115.700 -0.048 0.000 2.382 154 S HA -0.020 4.614 4.470 0.273 0.000 0.228 154 S C 1.775 176.247 174.600 -0.214 0.000 1.027 154 S CA 2.059 60.199 58.200 -0.100 0.000 0.991 154 S CB -0.467 62.652 63.200 -0.135 0.000 0.823 154 S HN 0.675 nan 8.310 nan 0.000 0.469 155 I N 1.323 121.731 120.570 -0.269 0.000 2.163 155 I HA -0.185 4.149 4.170 0.273 0.000 0.240 155 I C 2.721 178.809 176.117 -0.049 0.000 1.081 155 I CA 1.022 62.132 61.300 -0.316 0.000 1.353 155 I CB -0.309 37.515 38.000 -0.294 0.000 1.054 155 I HN 0.230 nan 8.210 nan 0.000 0.407 156 Q N 0.241 120.034 119.800 -0.011 0.000 2.084 156 Q HA -0.141 4.363 4.340 0.273 0.000 0.202 156 Q C 2.488 178.520 176.000 0.054 0.000 0.978 156 Q CA 1.376 57.201 55.803 0.037 0.000 0.844 156 Q CB -0.537 28.217 28.738 0.026 0.000 0.898 156 Q HN 0.392 nan 8.270 nan 0.000 0.426 157 V N 1.201 121.142 119.914 0.044 0.000 2.407 157 V HA -0.239 4.045 4.120 0.273 0.000 0.248 157 V C 2.362 178.521 176.094 0.109 0.000 1.055 157 V CA 1.688 64.034 62.300 0.077 0.000 1.049 157 V CB -0.986 30.889 31.823 0.086 0.000 0.662 157 V HN 0.324 nan 8.190 nan 0.000 0.455 158 A N 0.206 123.085 122.820 0.100 0.000 1.972 158 A HA -0.208 4.276 4.320 0.273 0.000 0.219 158 A C 2.032 179.729 177.584 0.188 0.000 1.169 158 A CA 1.823 53.962 52.037 0.171 0.000 0.635 158 A CB -0.593 18.490 19.000 0.138 0.000 0.810 158 A HN 0.587 nan 8.150 nan 0.000 0.446 159 N N -0.424 118.378 118.700 0.169 0.000 2.244 159 N HA -0.105 4.799 4.740 0.273 0.000 0.183 159 N C 1.538 177.103 175.510 0.091 0.000 1.016 159 N CA 1.337 54.460 53.050 0.121 0.000 0.866 159 N CB -0.344 38.206 38.487 0.105 0.000 0.980 159 N HN 0.480 nan 8.380 nan 0.000 0.430 160 L N 0.322 121.612 121.223 0.111 0.000 2.084 160 L HA 0.070 4.574 4.340 0.273 0.000 0.202 160 L C 1.755 178.747 176.870 0.203 0.000 1.074 160 L CA 1.061 55.990 54.840 0.147 0.000 0.757 160 L CB -0.690 41.442 42.059 0.121 0.000 0.918 160 L HN -0.076 nan 8.230 nan 0.000 0.444 161 L N 0.560 121.878 121.223 0.159 0.000 2.079 161 L HA -0.181 4.323 4.340 0.273 0.000 0.210 161 L C 2.828 179.698 176.870 -0.001 0.000 1.081 161 L CA 2.174 57.093 54.840 0.132 0.000 0.752 161 L CB -1.226 40.902 42.059 0.115 0.000 0.896 161 L HN 0.487 nan 8.230 nan 0.000 0.433 162 R N -1.364 119.114 120.500 -0.038 0.000 2.120 162 R HA -0.159 4.345 4.340 0.273 0.000 0.234 162 R C 1.936 178.042 176.300 -0.324 0.000 1.123 162 R CA 1.089 57.050 56.100 -0.232 0.000 0.975 162 R CB -0.798 29.519 30.300 0.027 0.000 0.866 162 R HN 0.151 nan 8.270 nan 0.000 0.446 163 L N 0.399 121.500 121.223 -0.203 0.000 2.187 163 L HA -0.047 4.457 4.340 0.273 0.000 0.213 163 L C 0.955 177.366 176.870 -0.765 0.000 1.100 163 L CA 1.504 56.077 54.840 -0.446 0.000 0.765 163 L CB -0.483 41.292 42.059 -0.474 0.000 0.904 163 L HN 0.198 nan 8.230 nan 0.000 0.437 164 F N -0.580 119.252 119.950 -0.196 0.000 2.764 164 F HA 0.192 4.883 4.527 0.273 0.000 0.310 164 F C 0.739 176.376 175.800 -0.271 0.000 1.124 164 F CA -0.768 57.130 58.000 -0.169 0.000 1.252 164 F CB -0.619 38.326 39.000 -0.091 0.000 1.010 164 F HN 0.166 nan 8.300 nan 0.000 0.518 165 Q N 0.366 119.881 119.800 -0.476 0.000 2.423 165 Q HA -0.253 4.251 4.340 0.273 0.000 0.332 165 Q C -0.910 174.850 176.000 -0.401 0.000 1.355 165 Q CA 0.638 55.881 55.803 -0.933 0.000 0.947 165 Q CB -2.332 26.186 28.738 -0.365 0.000 1.189 165 Q HN 0.567 nan 8.270 nan 0.000 0.418 166 I N 2.117 122.516 120.570 -0.285 0.000 2.328 166 I HA 0.348 4.682 4.170 0.273 0.000 0.287 166 I C -1.816 174.344 176.117 0.071 0.000 1.012 166 I CA -2.689 58.591 61.300 -0.033 0.000 1.195 166 I CB 1.144 39.141 38.000 -0.005 0.000 1.350 166 I HN 0.134 nan 8.210 nan 0.000 0.464 167 P HA 0.002 nan 4.420 nan 0.000 0.269 167 P C -1.135 176.202 177.300 0.062 0.000 1.209 167 P CA -0.102 63.122 63.100 0.206 0.000 0.776 167 P CB 0.923 32.740 31.700 0.196 0.000 0.876 168 Q N 2.077 121.928 119.800 0.085 0.000 2.331 168 Q HA 0.573 5.077 4.340 0.273 0.000 0.272 168 Q C -1.598 174.350 176.000 -0.086 0.000 1.062 168 Q CA -0.716 55.104 55.803 0.029 0.000 0.806 168 Q CB 1.614 30.451 28.738 0.166 0.000 1.312 168 Q HN 0.379 nan 8.270 nan 0.000 0.431 169 I N 2.350 122.847 120.570 -0.122 0.000 2.468 169 I HA 0.268 4.603 4.170 0.273 0.000 0.285 169 I C -0.448 175.585 176.117 -0.140 0.000 1.039 169 I CA -0.684 60.525 61.300 -0.152 0.000 1.074 169 I CB 2.016 40.042 38.000 0.042 0.000 1.228 169 I HN 0.473 nan 8.210 nan 0.000 0.436 170 S N 4.627 120.168 115.700 -0.265 0.000 2.554 170 S HA 0.370 5.004 4.470 0.273 0.000 0.278 170 S C 0.291 174.792 174.600 -0.166 0.000 1.242 170 S CA -0.396 57.663 58.200 -0.236 0.000 1.051 170 S CB 0.650 63.871 63.200 0.036 0.000 0.986 170 S HN 0.530 nan 8.310 nan 0.000 0.502 171 Y N 2.282 122.618 120.300 0.061 0.000 2.458 171 Y HA 0.700 5.414 4.550 0.273 0.000 0.256 171 Y C 0.963 176.871 175.900 0.013 0.000 1.159 171 Y CA -0.062 58.094 58.100 0.094 0.000 1.261 171 Y CB -0.354 38.201 38.460 0.158 0.000 1.119 171 Y HN 0.612 nan 8.280 nan 0.000 0.524 172 A N -0.930 121.826 122.820 -0.107 0.000 2.533 172 A HA 0.274 4.758 4.320 0.273 0.000 0.180 172 A C 0.425 177.951 177.584 -0.098 0.000 1.566 172 A CA -0.162 51.850 52.037 -0.042 0.000 1.153 172 A CB -0.434 18.619 19.000 0.088 0.000 1.462 172 A HN 0.084 nan 8.150 nan 0.000 0.523 173 S N 2.124 117.772 115.700 -0.086 0.000 2.443 173 S HA 0.314 4.948 4.470 0.273 0.000 0.284 173 S C 1.216 175.866 174.600 0.083 0.000 1.206 173 S CA 0.648 58.840 58.200 -0.013 0.000 1.074 173 S CB 0.632 63.831 63.200 -0.002 0.000 0.963 173 S HN 0.603 nan 8.310 nan 0.000 0.501 174 T N -0.575 114.057 114.554 0.131 0.000 3.069 174 T HA 0.169 4.683 4.350 0.273 0.000 0.252 174 T C 0.740 175.570 174.700 0.216 0.000 1.053 174 T CA -0.401 61.824 62.100 0.208 0.000 0.964 174 T CB 0.153 69.196 68.868 0.291 0.000 1.005 174 T HN 0.409 nan 8.240 nan 0.000 0.532 175 S N 0.978 116.775 115.700 0.163 0.000 2.546 175 S HA 0.438 5.072 4.470 0.273 0.000 0.290 175 S C 1.756 176.370 174.600 0.023 0.000 1.290 175 S CA 0.072 58.316 58.200 0.074 0.000 1.069 175 S CB 0.248 63.455 63.200 0.011 0.000 0.846 175 S HN 0.574 nan 8.310 nan 0.000 0.495 176 A N 5.845 128.672 122.820 0.012 0.000 2.024 176 A HA -0.111 4.373 4.320 0.273 0.000 0.220 176 A C 2.117 179.682 177.584 -0.032 0.000 1.164 176 A CA 1.602 53.637 52.037 -0.003 0.000 0.643 176 A CB -0.466 18.524 19.000 -0.018 0.000 0.806 176 A HN 0.949 nan 8.150 nan 0.000 0.451 177 K N -0.467 119.907 120.400 -0.044 0.000 2.074 177 K HA -0.134 4.350 4.320 0.273 0.000 0.209 177 K C 1.544 178.142 176.600 -0.002 0.000 1.048 177 K CA 1.526 57.808 56.287 -0.008 0.000 0.926 177 K CB -0.458 32.028 32.500 -0.023 0.000 0.713 177 K HN 0.498 nan 8.250 nan 0.000 0.444 178 L N 1.052 122.160 121.223 -0.192 0.000 2.551 178 L HA -0.142 4.362 4.340 0.273 0.000 0.230 178 L C 1.666 178.608 176.870 0.119 0.000 1.163 178 L CA 0.599 55.263 54.840 -0.293 0.000 0.826 178 L CB -0.158 41.609 42.059 -0.487 0.000 0.943 178 L HN 0.091 nan 8.230 nan 0.000 0.452 179 S N -1.758 114.019 115.700 0.129 0.000 2.558 179 S HA -0.039 4.595 4.470 0.273 0.000 0.217 179 S C 0.630 175.372 174.600 0.237 0.000 0.975 179 S CA -0.052 58.254 58.200 0.176 0.000 0.912 179 S CB -0.187 62.971 63.200 -0.070 0.000 0.776 179 S HN 0.309 nan 8.310 nan 0.000 0.526 180 D N 2.407 122.949 120.400 0.237 0.000 2.435 180 D HA 0.108 4.912 4.640 0.273 0.000 0.230 180 D C 0.700 177.133 176.300 0.222 0.000 1.215 180 D CA -0.097 54.030 54.000 0.212 0.000 0.947 180 D CB 0.310 41.200 40.800 0.150 0.000 1.048 180 D HN -0.162 nan 8.370 nan 0.000 0.512 181 K N 1.343 121.882 120.400 0.232 0.000 2.574 181 K HA -0.059 4.425 4.320 0.273 0.000 0.193 181 K C 1.474 178.109 176.600 0.059 0.000 1.035 181 K CA 0.229 56.616 56.287 0.166 0.000 0.982 181 K CB -0.255 32.345 32.500 0.167 0.000 0.795 181 K HN 0.395 nan 8.250 nan 0.000 0.491 182 S N -0.737 114.975 115.700 0.020 0.000 2.503 182 S HA 0.115 4.749 4.470 0.273 0.000 0.217 182 S C 1.778 176.306 174.600 -0.120 0.000 0.999 182 S CA -0.129 58.051 58.200 -0.032 0.000 0.914 182 S CB 0.337 63.525 63.200 -0.021 0.000 0.782 182 S HN 0.238 nan 8.310 nan 0.000 0.520 183 R N -0.958 119.398 120.500 -0.240 0.000 2.276 183 R HA 0.296 4.800 4.340 0.273 0.000 0.195 183 R C -0.298 175.585 176.300 -0.696 0.000 0.908 183 R CA 0.348 56.120 56.100 -0.546 0.000 1.083 183 R CB 0.297 30.084 30.300 -0.856 0.000 1.182 183 R HN 0.460 nan 8.270 nan 0.000 0.608 184 Y N 1.730 122.050 120.300 0.033 0.000 2.635 184 Y HA 0.126 4.840 4.550 0.273 0.000 0.373 184 Y C 0.159 176.101 175.900 0.069 0.000 1.000 184 Y CA -0.988 57.143 58.100 0.052 0.000 1.219 184 Y CB 0.300 38.763 38.460 0.006 0.000 1.294 184 Y HN 0.098 nan 8.280 nan 0.000 0.612 185 D N -1.140 119.294 120.400 0.057 0.000 2.378 185 D HA -0.175 4.629 4.640 0.273 0.000 0.227 185 D C 0.360 176.273 176.300 -0.645 0.000 1.012 185 D CA 0.825 54.750 54.000 -0.125 0.000 0.905 185 D CB -0.173 40.567 40.800 -0.100 0.000 0.895 185 D HN 0.443 nan 8.370 nan 0.000 0.532 186 Y N -0.915 119.141 120.300 -0.407 0.000 2.682 186 Y HA 0.297 5.010 4.550 0.273 0.000 0.251 186 Y C -0.516 175.197 175.900 -0.312 0.000 1.172 186 Y CA -0.998 56.672 58.100 -0.717 0.000 1.186 186 Y CB 0.280 38.569 38.460 -0.285 0.000 1.216 186 Y HN -0.141 nan 8.280 nan 0.000 0.540 187 F N 1.030 120.915 119.950 -0.108 0.000 2.469 187 F HA 0.823 5.513 4.527 0.273 0.000 0.332 187 F C -0.302 175.652 175.800 0.257 0.000 1.103 187 F CA -0.917 57.161 58.000 0.130 0.000 0.979 187 F CB 0.849 39.927 39.000 0.129 0.000 1.137 187 F HN -0.114 nan 8.300 nan 0.000 0.463 188 A N 5.857 128.317 122.820 -0.600 0.000 2.569 188 A HA 0.945 5.429 4.320 0.273 0.000 0.290 188 A C -1.424 175.689 177.584 -0.784 0.000 1.136 188 A CA -0.934 50.819 52.037 -0.475 0.000 0.710 188 A CB 2.057 20.744 19.000 -0.521 0.000 1.303 188 A HN 0.910 nan 8.150 nan 0.000 0.413 189 R N -0.960 119.450 120.500 -0.149 0.000 2.663 189 R HA 0.458 4.962 4.340 0.273 0.000 0.267 189 R C -0.642 175.845 176.300 0.311 0.000 1.038 189 R CA 0.130 56.230 56.100 0.000 0.000 0.886 189 R CB 0.725 31.026 30.300 0.002 0.000 1.249 189 R HN 0.831 nan 8.270 nan 0.000 0.463 190 T N -1.414 113.285 114.554 0.242 0.000 3.272 190 T HA 0.220 4.734 4.350 0.273 0.000 0.250 190 T C 0.876 175.608 174.700 0.054 0.000 1.082 190 T CA 0.323 62.538 62.100 0.192 0.000 0.968 190 T CB -0.717 68.343 68.868 0.319 0.000 1.015 190 T HN 0.477 nan 8.240 nan 0.000 0.563 191 V N -2.770 117.113 119.914 -0.053 0.000 3.102 191 V HA 0.851 5.135 4.120 0.273 0.000 0.312 191 V C -3.133 172.951 176.094 -0.018 0.000 1.135 191 V CA -3.041 59.118 62.300 -0.235 0.000 1.022 191 V CB 2.428 33.994 31.823 -0.428 0.000 1.056 191 V HN -0.099 nan 8.190 nan 0.000 0.436 192 P HA 0.466 nan 4.420 nan 0.000 0.281 192 P C -2.955 174.514 177.300 0.282 0.000 1.264 192 P CA -2.165 61.036 63.100 0.167 0.000 0.824 192 P CB 0.915 32.696 31.700 0.134 0.000 1.092 193 P HA 0.125 nan 4.420 nan 0.000 0.279 193 P C 0.063 177.603 177.300 0.399 0.000 1.239 193 P CA -0.017 63.277 63.100 0.323 0.000 0.789 193 P CB 0.685 32.529 31.700 0.240 0.000 0.933 194 D N 1.279 121.856 120.400 0.294 0.000 2.403 194 D HA -0.109 4.695 4.640 0.273 0.000 0.227 194 D C 1.327 177.721 176.300 0.156 0.000 0.995 194 D CA 0.603 54.769 54.000 0.277 0.000 0.928 194 D CB -0.583 40.360 40.800 0.238 0.000 0.887 194 D HN 0.389 nan 8.370 nan 0.000 0.529 195 F N 0.541 120.458 119.950 -0.056 0.000 2.154 195 F HA -0.300 4.397 4.527 0.284 0.000 0.301 195 F C 1.578 177.213 175.800 -0.275 0.000 1.087 195 F CA 1.533 59.389 58.000 -0.241 0.000 1.274 195 F CB -0.341 38.401 39.000 -0.429 0.000 1.009 195 F HN -0.028 nan 8.300 nan 0.000 0.485 196 Y N -0.055 120.263 120.300 0.031 0.000 2.231 196 Y HA -0.088 4.625 4.550 0.272 0.000 0.294 196 Y C 2.775 178.349 175.900 -0.544 0.000 1.120 196 Y CA 1.289 59.279 58.100 -0.184 0.000 1.141 196 Y CB -1.098 37.556 38.460 0.323 0.000 1.022 196 Y HN 0.115 nan 8.280 nan 0.000 0.523 197 Q N 0.792 120.432 119.800 -0.267 0.000 2.152 197 Q HA -0.240 4.264 4.340 0.273 0.000 0.206 197 Q C 2.291 178.017 176.000 -0.458 0.000 0.985 197 Q CA 1.731 57.065 55.803 -0.782 0.000 0.863 197 Q CB -0.273 28.266 28.738 -0.332 0.000 0.904 197 Q HN 0.491 nan 8.270 nan 0.000 0.422 198 A N 0.619 123.351 122.820 -0.147 0.000 1.972 198 A HA -0.176 4.308 4.320 0.273 0.000 0.219 198 A C 1.876 179.387 177.584 -0.121 0.000 1.169 198 A CA 1.482 53.537 52.037 0.028 0.000 0.635 198 A CB -0.269 18.778 19.000 0.078 0.000 0.810 198 A HN 0.330 nan 8.150 nan 0.000 0.446 199 K N -0.406 119.763 120.400 -0.384 0.000 2.062 199 K HA 0.039 4.524 4.320 0.273 0.000 0.205 199 K C 2.328 178.620 176.600 -0.512 0.000 1.051 199 K CA 0.937 56.984 56.287 -0.401 0.000 0.941 199 K CB -0.275 31.955 32.500 -0.450 0.000 0.719 199 K HN 0.413 nan 8.250 nan 0.000 0.440 200 A N 1.417 123.631 122.820 -1.010 0.000 1.933 200 A HA -0.164 4.320 4.320 0.273 0.000 0.218 200 A C 2.134 179.496 177.584 -0.370 0.000 1.175 200 A CA 1.483 52.883 52.037 -1.060 0.000 0.628 200 A CB -0.437 17.823 19.000 -1.234 0.000 0.814 200 A HN 0.177 nan 8.150 nan 0.000 0.444 201 M N -0.747 118.695 119.600 -0.263 0.000 2.099 201 M HA -0.107 4.537 4.480 0.273 0.000 0.262 201 M C 2.517 178.928 176.300 0.184 0.000 1.067 201 M CA 1.449 56.717 55.300 -0.054 0.000 1.124 201 M CB -0.343 32.178 32.600 -0.131 0.000 1.353 201 M HN 0.461 nan 8.290 nan 0.000 0.410 202 A N -0.020 122.959 122.820 0.266 0.000 2.015 202 A HA -0.132 4.352 4.320 0.273 0.000 0.219 202 A C 1.878 179.562 177.584 0.165 0.000 1.163 202 A CA 1.396 53.614 52.037 0.302 0.000 0.646 202 A CB -0.570 18.474 19.000 0.073 0.000 0.806 202 A HN 0.517 nan 8.150 nan 0.000 0.448 203 E N -0.494 119.761 120.200 0.092 0.000 2.216 203 E HA -0.036 4.478 4.350 0.273 0.000 0.192 203 E C 1.678 178.346 176.600 0.114 0.000 0.988 203 E CA 0.628 57.093 56.400 0.107 0.000 0.834 203 E CB -0.145 29.645 29.700 0.151 0.000 0.772 203 E HN 0.702 nan 8.360 nan 0.000 0.479 204 I N 0.922 121.567 120.570 0.125 0.000 2.286 204 I HA -0.237 4.097 4.170 0.273 0.000 0.245 204 I C 2.240 178.492 176.117 0.224 0.000 1.104 204 I CA 0.781 62.167 61.300 0.143 0.000 1.397 204 I CB -0.081 38.050 38.000 0.220 0.000 1.072 204 I HN 0.117 nan 8.210 nan 0.000 0.417 205 L N 0.194 121.628 121.223 0.351 0.000 2.027 205 L HA -0.198 4.306 4.340 0.273 0.000 0.206 205 L C 2.728 179.722 176.870 0.207 0.000 1.074 205 L CA 1.216 56.338 54.840 0.470 0.000 0.745 205 L CB -0.682 41.713 42.059 0.561 0.000 0.898 205 L HN 0.199 nan 8.230 nan 0.000 0.433 206 R N 0.197 120.795 120.500 0.163 0.000 2.159 206 R HA -0.221 4.283 4.340 0.273 0.000 0.237 206 R C 2.056 178.356 176.300 0.000 0.000 1.131 206 R CA 1.414 57.564 56.100 0.083 0.000 0.982 206 R CB -0.662 29.686 30.300 0.079 0.000 0.868 206 R HN 0.267 nan 8.270 nan 0.000 0.453 207 F N -0.468 119.355 119.950 -0.212 0.000 2.074 207 F HA 0.026 4.708 4.527 0.258 0.000 0.293 207 F C 1.140 176.635 175.800 -0.509 0.000 1.116 207 F CA 1.364 59.125 58.000 -0.398 0.000 1.212 207 F CB -0.303 38.336 39.000 -0.601 0.000 0.998 207 F HN 0.002 nan 8.300 nan 0.000 0.471 208 F N 1.451 121.139 119.950 -0.436 0.000 2.725 208 F HA 0.099 4.773 4.527 0.245 0.000 0.303 208 F C 0.609 176.003 175.800 -0.678 0.000 1.167 208 F CA 0.081 57.605 58.000 -0.793 0.000 1.403 208 F CB -0.801 37.313 39.000 -1.476 0.000 1.077 208 F HN 0.054 nan 8.300 nan 0.000 0.537 209 N N -0.941 117.609 118.700 -0.249 0.000 2.708 209 N HA -0.209 4.695 4.740 0.273 0.000 0.249 209 N C -1.091 174.511 175.510 0.152 0.000 1.097 209 N CA 0.569 53.590 53.050 -0.047 0.000 0.710 209 N CB -1.362 37.098 38.487 -0.046 0.000 1.032 209 N HN 0.338 nan 8.380 nan 0.000 0.551 210 W N 0.913 122.318 121.300 0.175 0.000 2.510 210 W HA 0.221 4.963 4.660 0.137 0.000 0.388 210 W C 1.284 177.906 176.519 0.172 0.000 1.092 210 W CA -0.288 57.160 57.345 0.171 0.000 1.562 210 W CB -0.687 28.887 29.460 0.189 0.000 1.603 210 W HN -0.051 nan 8.180 nan 0.000 0.396 211 T N 1.323 116.102 114.554 0.375 0.000 3.060 211 T HA -0.063 4.451 4.350 0.273 0.000 0.249 211 T C -0.542 174.354 174.700 0.327 0.000 1.079 211 T CA 0.715 62.991 62.100 0.293 0.000 1.013 211 T CB -0.066 68.952 68.868 0.249 0.000 0.975 211 T HN 0.105 nan 8.240 nan 0.000 0.518 212 Y N 2.866 123.266 120.300 0.167 0.000 2.402 212 Y HA 0.524 5.223 4.550 0.248 0.000 0.325 212 Y C -0.663 175.291 175.900 0.090 0.000 1.009 212 Y CA -1.792 56.369 58.100 0.103 0.000 1.278 212 Y CB 0.787 39.282 38.460 0.060 0.000 1.105 212 Y HN -0.020 nan 8.280 nan 0.000 0.476 213 V N 0.910 120.745 119.914 -0.131 0.000 3.102 213 V HA 0.797 5.081 4.120 0.273 0.000 0.312 213 V C -0.667 175.315 176.094 -0.185 0.000 1.135 213 V CA -0.789 61.442 62.300 -0.116 0.000 1.022 213 V CB 1.918 33.781 31.823 0.066 0.000 1.056 213 V HN 0.536 nan 8.190 nan 0.000 0.436 214 S N 1.092 116.711 115.700 -0.135 0.000 2.593 214 S HA 0.883 5.517 4.470 0.273 0.000 0.297 214 S C -0.118 174.462 174.600 -0.033 0.000 1.112 214 S CA -0.109 58.026 58.200 -0.108 0.000 1.043 214 S CB 1.692 64.816 63.200 -0.127 0.000 1.054 214 S HN 1.359 nan 8.310 nan 0.000 0.516 215 T N -1.221 113.332 114.554 -0.001 0.000 2.900 215 T HA 0.755 5.269 4.350 0.273 0.000 0.295 215 T C -1.131 173.580 174.700 0.018 0.000 1.044 215 T CA -0.795 61.322 62.100 0.028 0.000 0.995 215 T CB 1.516 70.446 68.868 0.103 0.000 1.072 215 T HN 0.438 nan 8.240 nan 0.000 0.473 216 V N 1.348 121.280 119.914 0.031 0.000 2.569 216 V HA 0.827 5.111 4.120 0.273 0.000 0.301 216 V C -0.710 175.410 176.094 0.045 0.000 1.044 216 V CA -0.397 61.916 62.300 0.022 0.000 0.874 216 V CB 1.093 32.928 31.823 0.019 0.000 1.002 216 V HN 1.510 nan 8.190 nan 0.000 0.424 217 A N 4.497 127.335 122.820 0.030 0.000 2.374 217 A HA 0.883 5.367 4.320 0.273 0.000 0.317 217 A C -0.056 177.550 177.584 0.037 0.000 1.094 217 A CA -0.523 51.545 52.037 0.052 0.000 0.765 217 A CB 1.931 20.940 19.000 0.016 0.000 1.268 217 A HN 0.846 nan 8.150 nan 0.000 0.438 218 S N 0.644 116.396 115.700 0.088 0.000 2.584 218 S HA 0.232 4.866 4.470 0.273 0.000 0.273 218 S C 0.073 174.705 174.600 0.053 0.000 1.311 218 S CA -0.321 57.933 58.200 0.091 0.000 1.034 218 S CB 0.467 63.782 63.200 0.192 0.000 0.939 218 S HN 0.674 nan 8.310 nan 0.000 0.513 219 E N 0.836 121.052 120.200 0.027 0.000 2.354 219 E HA 0.505 5.019 4.350 0.273 0.000 0.269 219 E C 0.500 177.120 176.600 0.034 0.000 1.036 219 E CA -0.067 56.339 56.400 0.010 0.000 0.876 219 E CB 0.810 30.505 29.700 -0.007 0.000 1.009 219 E HN 0.808 nan 8.360 nan 0.000 0.416 220 G N 2.662 111.477 108.800 0.024 0.000 2.353 220 G HA2 -0.151 3.973 3.960 0.273 0.000 0.424 220 G HA3 -0.151 3.973 3.960 0.273 0.000 0.424 220 G C -0.548 174.373 174.900 0.035 0.000 1.320 220 G CA -0.657 44.467 45.100 0.040 0.000 0.995 220 G HN 0.546 nan 8.290 nan 0.000 0.580 221 D N -1.048 119.378 120.400 0.043 0.000 2.312 221 D HA 0.063 4.867 4.640 0.273 0.000 0.211 221 D C 1.567 177.892 176.300 0.041 0.000 0.964 221 D CA 1.397 55.407 54.000 0.016 0.000 0.877 221 D CB 0.117 40.913 40.800 -0.007 0.000 0.924 221 D HN 0.369 nan 8.370 nan 0.000 0.515 222 Y N 1.009 121.307 120.300 -0.004 0.000 2.163 222 Y HA 0.115 4.832 4.550 0.278 0.000 0.288 222 Y C 2.374 178.262 175.900 -0.019 0.000 1.112 222 Y CA 1.657 59.773 58.100 0.027 0.000 1.104 222 Y CB -0.681 37.855 38.460 0.127 0.000 1.016 222 Y HN -0.068 nan 8.280 nan 0.000 0.497 223 G N -0.035 108.737 108.800 -0.047 0.000 2.433 223 G HA2 -0.222 3.902 3.960 0.273 0.000 0.216 223 G HA3 -0.222 3.902 3.960 0.273 0.000 0.216 223 G C 1.454 176.205 174.900 -0.250 0.000 1.186 223 G CA 1.057 46.070 45.100 -0.144 0.000 0.779 223 G HN 0.515 nan 8.290 nan 0.000 0.543 224 E N -0.026 120.083 120.200 -0.152 0.000 2.028 224 E HA -0.125 4.389 4.350 0.273 0.000 0.191 224 E C 2.935 179.404 176.600 -0.219 0.000 0.988 224 E CA 1.636 57.948 56.400 -0.148 0.000 0.799 224 E CB -0.343 29.310 29.700 -0.079 0.000 0.755 224 E HN 0.570 nan 8.360 nan 0.000 0.447 225 T N -1.359 113.057 114.554 -0.230 0.000 2.867 225 T HA -0.066 4.448 4.350 0.273 0.000 0.268 225 T C 2.065 176.514 174.700 -0.417 0.000 1.057 225 T CA 1.102 63.060 62.100 -0.237 0.000 1.136 225 T CB -0.582 68.188 68.868 -0.162 0.000 0.874 225 T HN 0.198 nan 8.240 nan 0.000 0.466 226 G N 1.582 109.924 108.800 -0.762 0.000 2.421 226 G HA2 -0.078 4.046 3.960 0.273 0.000 0.216 226 G HA3 -0.078 4.046 3.960 0.273 0.000 0.216 226 G C 1.506 175.636 174.900 -1.284 0.000 1.171 226 G CA 0.603 44.739 45.100 -1.607 0.000 0.775 226 G HN 0.429 nan 8.290 nan 0.000 0.543 227 I N 1.097 121.199 120.570 -0.781 0.000 2.394 227 I HA -0.038 4.296 4.170 0.273 0.000 0.251 227 I C 2.517 178.590 176.117 -0.074 0.000 1.136 227 I CA 0.934 62.112 61.300 -0.204 0.000 1.425 227 I CB -0.669 37.291 38.000 -0.067 0.000 1.079 227 I HN 0.332 nan 8.210 nan 0.000 0.425 228 E N 0.411 120.517 120.200 -0.157 0.000 2.077 228 E HA -0.186 4.328 4.350 0.273 0.000 0.193 228 E C 2.264 178.817 176.600 -0.078 0.000 0.989 228 E CA 1.281 57.625 56.400 -0.093 0.000 0.800 228 E CB 0.020 29.660 29.700 -0.101 0.000 0.746 228 E HN 0.474 nan 8.360 nan 0.000 0.452 229 A N 1.055 123.808 122.820 -0.113 0.000 1.877 229 A HA -0.196 4.288 4.320 0.273 0.000 0.216 229 A C 1.968 179.532 177.584 -0.032 0.000 1.186 229 A CA 1.151 53.141 52.037 -0.077 0.000 0.620 229 A CB -0.761 18.179 19.000 -0.100 0.000 0.822 229 A HN 0.350 nan 8.150 nan 0.000 0.443 230 F N 1.112 121.001 119.950 -0.102 0.000 2.095 230 F HA -0.187 4.475 4.527 0.225 0.000 0.298 230 F C 2.114 177.894 175.800 -0.032 0.000 1.104 230 F CA 2.262 60.242 58.000 -0.034 0.000 1.232 230 F CB -0.544 38.490 39.000 0.057 0.000 0.987 230 F HN 0.386 nan 8.300 nan 0.000 0.475 231 E N -0.218 119.887 120.200 -0.159 0.000 2.097 231 E HA -0.300 4.214 4.350 0.273 0.000 0.196 231 E C 2.205 178.662 176.600 -0.239 0.000 1.000 231 E CA 1.854 58.112 56.400 -0.237 0.000 0.804 231 E CB -0.282 29.377 29.700 -0.068 0.000 0.740 231 E HN 0.632 nan 8.360 nan 0.000 0.454 232 Q N 0.180 119.882 119.800 -0.164 0.000 2.046 232 Q HA -0.162 4.342 4.340 0.273 0.000 0.200 232 Q C 2.110 178.015 176.000 -0.158 0.000 0.975 232 Q CA 0.888 56.615 55.803 -0.126 0.000 0.836 232 Q CB 0.042 28.733 28.738 -0.079 0.000 0.896 232 Q HN 0.172 nan 8.270 nan 0.000 0.428 233 E N 0.694 120.772 120.200 -0.203 0.000 2.110 233 E HA -0.154 4.360 4.350 0.273 0.000 0.193 233 E C 1.922 178.378 176.600 -0.240 0.000 0.988 233 E CA 1.107 57.389 56.400 -0.197 0.000 0.804 233 E CB -0.251 29.340 29.700 -0.183 0.000 0.745 233 E HN 0.352 nan 8.360 nan 0.000 0.458 234 A N 1.542 124.105 122.820 -0.428 0.000 1.858 234 A HA -0.211 4.273 4.320 0.273 0.000 0.216 234 A C 2.230 179.701 177.584 -0.187 0.000 1.190 234 A CA 1.627 53.426 52.037 -0.398 0.000 0.617 234 A CB -0.518 18.095 19.000 -0.644 0.000 0.827 234 A HN 0.123 nan 8.150 nan 0.000 0.443 235 R N -0.483 119.920 120.500 -0.162 0.000 2.112 235 R HA -0.163 4.341 4.340 0.273 0.000 0.242 235 R C 2.091 178.357 176.300 -0.057 0.000 1.137 235 R CA 1.857 57.906 56.100 -0.085 0.000 0.944 235 R CB -0.735 29.521 30.300 -0.072 0.000 0.857 235 R HN 0.559 nan 8.270 nan 0.000 0.435 236 L N 0.076 121.261 121.223 -0.062 0.000 2.189 236 L HA -0.197 4.307 4.340 0.273 0.000 0.214 236 L C 1.597 178.453 176.870 -0.023 0.000 1.097 236 L CA 1.420 56.239 54.840 -0.036 0.000 0.764 236 L CB -0.317 41.721 42.059 -0.035 0.000 0.900 236 L HN 0.172 nan 8.230 nan 0.000 0.436 237 R N -0.007 120.475 120.500 -0.031 0.000 2.515 237 R HA 0.147 4.651 4.340 0.273 0.000 0.294 237 R C -0.097 176.209 176.300 0.009 0.000 1.021 237 R CA -0.211 55.886 56.100 -0.005 0.000 1.081 237 R CB 0.037 30.338 30.300 0.001 0.000 1.263 237 R HN 0.204 nan 8.270 nan 0.000 0.557 238 N N 1.204 119.906 118.700 0.003 0.000 2.714 238 N HA -0.208 4.696 4.740 0.273 0.000 0.252 238 N C -0.897 174.644 175.510 0.052 0.000 1.014 238 N CA 1.096 54.161 53.050 0.025 0.000 0.735 238 N CB -0.900 37.607 38.487 0.033 0.000 0.924 238 N HN 0.385 nan 8.380 nan 0.000 0.540 239 I N 0.446 121.034 120.570 0.031 0.000 2.362 239 I HA 0.229 4.563 4.170 0.273 0.000 0.289 239 I C 0.592 176.737 176.117 0.047 0.000 0.994 239 I CA -0.617 60.723 61.300 0.068 0.000 1.158 239 I CB 1.521 39.553 38.000 0.054 0.000 1.315 239 I HN 0.030 nan 8.210 nan 0.000 0.451 240 c N 6.313 124.979 118.600 0.110 0.000 2.398 240 c HA 0.494 5.228 4.570 0.273 0.000 0.364 240 c C 0.378 174.492 174.090 0.040 0.000 1.219 240 c CA -0.615 55.772 56.329 0.096 0.000 2.312 240 c CB 1.169 43.794 42.510 0.190 0.000 2.428 240 c HN 0.628 nan 8.230 nan 0.000 0.564 241 I N 2.380 122.945 120.570 -0.009 0.000 2.330 241 I HA 0.396 4.730 4.170 0.273 0.000 0.289 241 I C 1.040 177.061 176.117 -0.160 0.000 1.001 241 I CA -0.204 61.054 61.300 -0.070 0.000 1.193 241 I CB 1.346 39.343 38.000 -0.005 0.000 1.345 241 I HN 0.855 nan 8.210 nan 0.000 0.461 242 A N 4.918 127.489 122.820 -0.415 0.000 1.858 242 A HA -0.039 4.445 4.320 0.273 0.000 0.216 242 A C 1.100 178.588 177.584 -0.160 0.000 1.190 242 A CA 1.650 53.404 52.037 -0.472 0.000 0.617 242 A CB -0.164 18.331 19.000 -0.842 0.000 0.827 242 A HN 0.621 nan 8.150 nan 0.000 0.443 243 T N -1.760 112.716 114.554 -0.131 0.000 3.105 243 T HA 0.529 5.043 4.350 0.273 0.000 0.321 243 T C -1.446 173.228 174.700 -0.042 0.000 1.135 243 T CA 0.128 62.192 62.100 -0.060 0.000 1.053 243 T CB 1.228 70.071 68.868 -0.042 0.000 1.133 243 T HN 0.854 nan 8.240 nan 0.000 0.463 244 A N 4.650 127.457 122.820 -0.022 0.000 2.444 244 A HA 0.690 5.174 4.320 0.273 0.000 0.332 244 A C 0.225 177.799 177.584 -0.016 0.000 1.430 244 A CA -0.537 51.495 52.037 -0.007 0.000 0.975 244 A CB 0.238 19.240 19.000 0.004 0.000 1.147 244 A HN 0.715 nan 8.150 nan 0.000 0.524 245 E N 1.507 121.694 120.200 -0.022 0.000 2.254 245 E HA 0.574 5.088 4.350 0.273 0.000 0.261 245 E C -0.354 176.221 176.600 -0.042 0.000 1.051 245 E CA -0.398 55.979 56.400 -0.038 0.000 0.902 245 E CB 1.611 31.282 29.700 -0.048 0.000 1.168 245 E HN 0.703 nan 8.360 nan 0.000 0.423 246 K N -1.691 118.668 120.400 -0.068 0.000 2.575 246 K HA 0.409 4.893 4.320 0.273 0.000 0.255 246 K C -0.735 175.788 176.600 -0.129 0.000 0.953 246 K CA -0.744 55.498 56.287 -0.075 0.000 0.840 246 K CB 0.935 33.406 32.500 -0.047 0.000 1.303 246 K HN 0.264 nan 8.250 nan 0.000 0.438 247 V N -0.627 119.183 119.914 -0.173 0.000 3.096 247 V HA 0.972 5.256 4.120 0.273 0.000 0.319 247 V C 0.261 176.279 176.094 -0.128 0.000 1.082 247 V CA 0.297 62.431 62.300 -0.278 0.000 1.022 247 V CB 1.201 32.654 31.823 -0.617 0.000 1.103 247 V HN 1.079 nan 8.190 nan 0.000 0.455 248 G N 0.981 109.724 108.800 -0.095 0.000 2.791 248 G HA2 0.369 4.493 3.960 0.273 0.000 0.158 248 G HA3 0.369 4.493 3.960 0.273 0.000 0.158 248 G C -0.806 174.096 174.900 0.004 0.000 1.193 248 G CA -1.267 43.819 45.100 -0.024 0.000 1.032 248 G HN 0.749 nan 8.290 nan 0.000 0.557 249 R N 1.107 121.604 120.500 -0.004 0.000 2.570 249 R HA 0.321 4.825 4.340 0.273 0.000 0.277 249 R C 0.985 177.290 176.300 0.008 0.000 1.039 249 R CA 1.077 57.175 56.100 -0.003 0.000 1.065 249 R CB 0.495 30.791 30.300 -0.008 0.000 0.964 249 R HN 1.285 nan 8.270 nan 0.000 0.428 250 S N 0.374 116.080 115.700 0.010 0.000 3.521 250 S HA -0.223 4.411 4.470 0.273 0.000 0.362 250 S C -0.335 174.289 174.600 0.039 0.000 1.044 250 S CA 0.851 59.061 58.200 0.017 0.000 1.091 250 S CB -1.701 61.504 63.200 0.009 0.000 0.908 250 S HN 0.733 nan 8.310 nan 0.000 0.473 251 N N 0.996 119.741 118.700 0.077 0.000 2.514 251 N HA 0.713 5.618 4.740 0.273 0.000 0.277 251 N C 0.400 176.020 175.510 0.184 0.000 1.126 251 N CA -0.207 52.922 53.050 0.132 0.000 0.978 251 N CB 0.628 39.209 38.487 0.156 0.000 1.106 251 N HN 0.573 nan 8.380 nan 0.000 0.461 252 I N 0.822 121.482 120.570 0.151 0.000 3.474 252 I HA 0.355 4.689 4.170 0.273 0.000 0.294 252 I C 1.765 177.983 176.117 0.169 0.000 1.185 252 I CA -0.982 60.382 61.300 0.108 0.000 1.003 252 I CB 0.942 38.974 38.000 0.054 0.000 1.327 252 I HN 0.387 nan 8.210 nan 0.000 0.541 253 R N 0.906 121.451 120.500 0.075 0.000 2.143 253 R HA -0.227 4.277 4.340 0.273 0.000 0.239 253 R C 1.989 178.371 176.300 0.136 0.000 1.126 253 R CA 2.047 58.193 56.100 0.076 0.000 0.927 253 R CB -0.516 29.799 30.300 0.024 0.000 0.860 253 R HN 0.483 nan 8.270 nan 0.000 0.433 254 K N 0.079 120.532 120.400 0.088 0.000 2.173 254 K HA -0.158 4.326 4.320 0.273 0.000 0.207 254 K C 2.232 178.873 176.600 0.068 0.000 1.046 254 K CA 1.822 58.151 56.287 0.069 0.000 0.929 254 K CB -0.129 32.397 32.500 0.043 0.000 0.720 254 K HN 0.120 nan 8.250 nan 0.000 0.453 255 S N 0.037 115.787 115.700 0.082 0.000 2.383 255 S HA -0.113 4.521 4.470 0.273 0.000 0.227 255 S C 1.718 176.274 174.600 -0.075 0.000 1.026 255 S CA 1.143 59.338 58.200 -0.009 0.000 0.981 255 S CB -0.225 62.951 63.200 -0.041 0.000 0.818 255 S HN 0.288 nan 8.310 nan 0.000 0.472 256 Y N 1.952 122.244 120.300 -0.014 0.000 2.206 256 Y HA -0.012 4.702 4.550 0.273 0.000 0.292 256 Y C 2.378 178.277 175.900 -0.001 0.000 1.123 256 Y CA 0.658 58.747 58.100 -0.018 0.000 1.142 256 Y CB -0.485 37.954 38.460 -0.035 0.000 1.006 256 Y HN 0.159 nan 8.280 nan 0.000 0.518 257 D N -0.635 119.864 120.400 0.165 0.000 2.133 257 D HA -0.215 4.589 4.640 0.273 0.000 0.195 257 D C 2.278 178.622 176.300 0.074 0.000 0.997 257 D CA 1.772 55.836 54.000 0.105 0.000 0.840 257 D CB -0.468 40.380 40.800 0.080 0.000 0.947 257 D HN 0.254 nan 8.370 nan 0.000 0.452 258 S N -0.054 115.674 115.700 0.048 0.000 2.399 258 S HA -0.106 4.528 4.470 0.273 0.000 0.231 258 S C 2.107 176.713 174.600 0.010 0.000 1.022 258 S CA 0.718 58.931 58.200 0.023 0.000 0.983 258 S CB -0.071 63.131 63.200 0.002 0.000 0.803 258 S HN 0.040 nan 8.310 nan 0.000 0.480 259 V N 2.239 122.149 119.914 -0.006 0.000 2.379 259 V HA -0.083 4.201 4.120 0.273 0.000 0.245 259 V C 2.405 178.508 176.094 0.016 0.000 1.044 259 V CA 1.241 63.526 62.300 -0.024 0.000 1.036 259 V CB -0.529 31.249 31.823 -0.075 0.000 0.664 259 V HN 0.478 nan 8.190 nan 0.000 0.453 260 I N 0.216 120.823 120.570 0.062 0.000 2.179 260 I HA -0.209 4.125 4.170 0.273 0.000 0.242 260 I C 2.659 178.849 176.117 0.123 0.000 1.088 260 I CA 1.685 63.050 61.300 0.109 0.000 1.357 260 I CB -1.254 36.841 38.000 0.159 0.000 1.051 260 I HN 0.322 nan 8.210 nan 0.000 0.409 261 R N 0.651 121.208 120.500 0.094 0.000 2.091 261 R HA -0.186 4.318 4.340 0.273 0.000 0.238 261 R C 2.060 178.405 176.300 0.076 0.000 1.136 261 R CA 1.419 57.570 56.100 0.086 0.000 0.959 261 R CB -0.250 30.085 30.300 0.059 0.000 0.856 261 R HN 0.541 nan 8.270 nan 0.000 0.437 262 E N 0.494 120.724 120.200 0.050 0.000 2.208 262 E HA -0.121 4.393 4.350 0.273 0.000 0.193 262 E C 2.045 178.672 176.600 0.044 0.000 0.988 262 E CA 0.681 57.103 56.400 0.035 0.000 0.828 262 E CB 0.004 29.709 29.700 0.009 0.000 0.763 262 E HN 0.346 nan 8.360 nan 0.000 0.478 263 L N 0.548 121.800 121.223 0.049 0.000 2.109 263 L HA -0.129 4.375 4.340 0.273 0.000 0.207 263 L C 2.387 179.402 176.870 0.242 0.000 1.086 263 L CA 0.717 55.584 54.840 0.044 0.000 0.760 263 L CB -0.262 41.667 42.059 -0.216 0.000 0.910 263 L HN 0.149 nan 8.230 nan 0.000 0.437 264 L N -0.599 120.794 121.223 0.282 0.000 2.191 264 L HA -0.202 4.302 4.340 0.273 0.000 0.212 264 L C 2.120 179.061 176.870 0.119 0.000 1.103 264 L CA 0.983 55.961 54.840 0.230 0.000 0.769 264 L CB -0.391 41.773 42.059 0.175 0.000 0.908 264 L HN 0.348 nan 8.230 nan 0.000 0.438 265 Q N 0.223 120.081 119.800 0.097 0.000 2.491 265 Q HA -0.024 4.480 4.340 0.273 0.000 0.214 265 Q C -0.087 175.956 176.000 0.072 0.000 0.970 265 Q CA 0.499 56.341 55.803 0.065 0.000 0.960 265 Q CB 0.261 29.028 28.738 0.049 0.000 0.996 265 Q HN 0.180 nan 8.270 nan 0.000 0.524 266 K N 0.337 120.795 120.400 0.097 0.000 3.146 266 K HA 0.164 4.648 4.320 0.273 0.000 0.168 266 K C -2.149 174.532 176.600 0.135 0.000 1.075 266 K CA -1.387 54.973 56.287 0.122 0.000 0.843 266 K CB 1.134 33.681 32.500 0.079 0.000 1.002 266 K HN -0.052 nan 8.250 nan 0.000 0.597 267 P HA -0.227 nan 4.420 nan 0.000 0.217 267 P C 0.754 178.078 177.300 0.040 0.000 1.151 267 P CA 1.314 64.430 63.100 0.027 0.000 0.849 267 P CB 0.380 32.076 31.700 -0.006 0.000 0.787 268 N N 0.505 119.265 118.700 0.100 0.000 2.166 268 N HA -0.065 4.839 4.740 0.273 0.000 0.186 268 N C 1.034 176.682 175.510 0.230 0.000 1.019 268 N CA 0.948 54.065 53.050 0.112 0.000 0.856 268 N CB -0.692 37.794 38.487 -0.001 0.000 0.993 268 N HN 0.140 nan 8.380 nan 0.000 0.426 269 A N 1.128 124.130 122.820 0.302 0.000 2.797 269 A HA 0.184 4.668 4.320 0.273 0.000 0.296 269 A C 1.315 178.931 177.584 0.053 0.000 1.580 269 A CA -0.150 51.956 52.037 0.116 0.000 1.277 269 A CB -0.102 18.797 19.000 -0.169 0.000 1.101 269 A HN 0.037 nan 8.150 nan 0.000 0.562 270 R N 1.529 122.018 120.500 -0.018 0.000 2.246 270 R HA 0.114 4.618 4.340 0.273 0.000 0.199 270 R C 0.015 176.216 176.300 -0.164 0.000 0.984 270 R CA 0.716 56.760 56.100 -0.094 0.000 1.015 270 R CB 0.068 30.273 30.300 -0.159 0.000 0.930 270 R HN 0.402 nan 8.270 nan 0.000 0.475 271 V N 1.527 121.279 119.914 -0.270 0.000 2.364 271 V HA 0.284 4.568 4.120 0.273 0.000 0.272 271 V C -0.701 175.246 176.094 -0.245 0.000 1.036 271 V CA -0.685 61.363 62.300 -0.420 0.000 0.880 271 V CB 1.646 32.991 31.823 -0.796 0.000 0.991 271 V HN -0.156 nan 8.190 nan 0.000 0.460 272 V N 6.540 126.309 119.914 -0.242 0.000 2.357 272 V HA 0.356 4.640 4.120 0.273 0.000 0.284 272 V C 0.053 176.143 176.094 -0.007 0.000 1.018 272 V CA -0.643 61.571 62.300 -0.143 0.000 0.841 272 V CB 1.776 33.435 31.823 -0.274 0.000 0.991 272 V HN 0.576 nan 8.190 nan 0.000 0.437 273 V N 7.107 126.990 119.914 -0.051 0.000 2.488 273 V HA 0.367 4.651 4.120 0.273 0.000 0.277 273 V C 0.051 176.100 176.094 -0.076 0.000 1.046 273 V CA -0.136 62.073 62.300 -0.151 0.000 0.986 273 V CB 1.124 32.673 31.823 -0.458 0.000 0.989 273 V HN 0.608 nan 8.190 nan 0.000 0.475 274 L N 5.254 126.443 121.223 -0.057 0.000 2.346 274 L HA 0.586 5.090 4.340 0.273 0.000 0.276 274 L C -0.829 175.993 176.870 -0.079 0.000 1.006 274 L CA -0.327 54.523 54.840 0.017 0.000 0.817 274 L CB 1.910 44.047 42.059 0.131 0.000 1.272 274 L HN 0.539 nan 8.230 nan 0.000 0.421 275 F N 4.144 124.061 119.950 -0.055 0.000 2.769 275 F HA 0.513 5.198 4.527 0.263 0.000 0.358 275 F C -0.405 175.389 175.800 -0.010 0.000 1.285 275 F CA -0.324 57.611 58.000 -0.108 0.000 1.199 275 F CB 0.739 39.602 39.000 -0.229 0.000 1.558 275 F HN 0.374 nan 8.300 nan 0.000 0.583 276 M N 1.940 121.732 119.600 0.320 0.000 2.619 276 M HA 0.516 5.160 4.480 0.273 0.000 0.297 276 M C -0.239 176.346 176.300 0.474 0.000 1.229 276 M CA -1.007 54.512 55.300 0.365 0.000 0.860 276 M CB 2.663 35.385 32.600 0.202 0.000 1.741 276 M HN 0.216 nan 8.290 nan 0.000 0.462 277 R N 0.152 120.896 120.500 0.406 0.000 2.784 277 R HA 0.083 4.587 4.340 0.273 0.000 0.266 277 R C 1.225 177.644 176.300 0.198 0.000 1.044 277 R CA 0.049 56.338 56.100 0.315 0.000 1.151 277 R CB 0.413 30.930 30.300 0.363 0.000 1.037 277 R HN 0.807 nan 8.270 nan 0.000 0.478 278 S N 1.202 116.994 115.700 0.153 0.000 2.359 278 S HA -0.219 4.415 4.470 0.273 0.000 0.222 278 S C 1.388 175.998 174.600 0.017 0.000 1.038 278 S CA 2.150 60.378 58.200 0.047 0.000 1.051 278 S CB -0.334 62.877 63.200 0.018 0.000 0.944 278 S HN 0.792 nan 8.310 nan 0.000 0.433 279 D N 1.105 121.559 120.400 0.089 0.000 2.116 279 D HA -0.162 4.642 4.640 0.273 0.000 0.193 279 D C 1.416 177.685 176.300 -0.052 0.000 0.998 279 D CA 1.757 55.754 54.000 -0.005 0.000 0.836 279 D CB -1.181 39.613 40.800 -0.010 0.000 0.951 279 D HN 0.381 nan 8.370 nan 0.000 0.449 280 D N 0.223 120.641 120.400 0.029 0.000 2.117 280 D HA -0.097 4.707 4.640 0.273 0.000 0.197 280 D C 2.191 178.499 176.300 0.013 0.000 0.987 280 D CA 1.378 55.436 54.000 0.097 0.000 0.829 280 D CB -0.507 40.408 40.800 0.191 0.000 0.961 280 D HN 0.164 nan 8.370 nan 0.000 0.460 281 S N 0.312 115.977 115.700 -0.059 0.000 2.365 281 S HA -0.238 4.396 4.470 0.273 0.000 0.225 281 S C 1.916 176.266 174.600 -0.417 0.000 1.039 281 S CA 1.456 59.513 58.200 -0.238 0.000 1.033 281 S CB -0.131 62.895 63.200 -0.290 0.000 0.887 281 S HN 0.120 nan 8.310 nan 0.000 0.447 282 R N 1.596 121.872 120.500 -0.374 0.000 2.103 282 R HA -0.083 4.421 4.340 0.273 0.000 0.242 282 R C 2.099 178.175 176.300 -0.373 0.000 1.142 282 R CA 1.587 57.457 56.100 -0.384 0.000 0.960 282 R CB -0.475 29.660 30.300 -0.276 0.000 0.858 282 R HN 0.347 nan 8.270 nan 0.000 0.439 283 E N 0.275 120.231 120.200 -0.407 0.000 2.051 283 E HA -0.204 4.310 4.350 0.273 0.000 0.192 283 E C 2.026 178.324 176.600 -0.504 0.000 0.991 283 E CA 1.223 57.237 56.400 -0.643 0.000 0.799 283 E CB -0.382 28.547 29.700 -1.286 0.000 0.748 283 E HN 0.369 nan 8.360 nan 0.000 0.449 284 L N 0.922 122.009 121.223 -0.225 0.000 2.012 284 L HA -0.198 4.307 4.340 0.273 0.000 0.210 284 L C 2.352 179.103 176.870 -0.198 0.000 1.073 284 L CA 1.037 55.876 54.840 -0.002 0.000 0.748 284 L CB -0.232 41.808 42.059 -0.031 0.000 0.891 284 L HN 0.147 nan 8.230 nan 0.000 0.431 285 I N 0.022 120.361 120.570 -0.384 0.000 2.394 285 I HA -0.213 4.121 4.170 0.273 0.000 0.251 285 I C 2.800 178.790 176.117 -0.213 0.000 1.136 285 I CA 1.412 62.483 61.300 -0.381 0.000 1.425 285 I CB -1.506 36.157 38.000 -0.561 0.000 1.079 285 I HN 0.217 nan 8.210 nan 0.000 0.425 286 A N 0.697 123.383 122.820 -0.223 0.000 1.930 286 A HA -0.041 4.443 4.320 0.273 0.000 0.217 286 A C 2.562 180.095 177.584 -0.086 0.000 1.175 286 A CA 1.600 53.542 52.037 -0.158 0.000 0.627 286 A CB -0.591 18.297 19.000 -0.188 0.000 0.815 286 A HN 0.386 nan 8.150 nan 0.000 0.443 287 A N -0.098 122.679 122.820 -0.071 0.000 1.930 287 A HA 0.197 4.681 4.320 0.273 0.000 0.217 287 A C 2.454 180.082 177.584 0.074 0.000 1.175 287 A CA 1.904 53.952 52.037 0.019 0.000 0.627 287 A CB -0.876 18.177 19.000 0.090 0.000 0.815 287 A HN 0.993 nan 8.150 nan 0.000 0.443 288 A N 0.095 122.974 122.820 0.098 0.000 1.969 288 A HA -0.160 4.324 4.320 0.273 0.000 0.218 288 A C 1.905 179.576 177.584 0.145 0.000 1.169 288 A CA 1.870 54.030 52.037 0.204 0.000 0.635 288 A CB -0.672 18.550 19.000 0.371 0.000 0.810 288 A HN 0.601 nan 8.150 nan 0.000 0.445 289 N N -0.259 118.475 118.700 0.057 0.000 2.309 289 N HA -0.118 4.786 4.740 0.273 0.000 0.182 289 N C 1.817 177.367 175.510 0.067 0.000 1.018 289 N CA 1.243 54.306 53.050 0.023 0.000 0.876 289 N CB -0.200 38.257 38.487 -0.051 0.000 0.972 289 N HN 0.502 nan 8.380 nan 0.000 0.434 290 R N -0.433 120.101 120.500 0.057 0.000 2.066 290 R HA -0.011 4.493 4.340 0.273 0.000 0.232 290 R C 1.517 177.860 176.300 0.071 0.000 1.131 290 R CA 1.637 57.770 56.100 0.056 0.000 0.955 290 R CB -0.379 29.945 30.300 0.040 0.000 0.851 290 R HN 0.288 nan 8.270 nan 0.000 0.432 291 V N -1.019 118.947 119.914 0.087 0.000 3.421 291 V HA 0.126 4.410 4.120 0.273 0.000 0.316 291 V C 0.463 176.618 176.094 0.102 0.000 1.347 291 V CA 0.020 62.373 62.300 0.087 0.000 1.183 291 V CB -1.194 30.685 31.823 0.094 0.000 1.092 291 V HN 0.494 nan 8.190 nan 0.000 0.433 292 N N 0.469 119.241 118.700 0.120 0.000 2.708 292 N HA -0.227 4.677 4.740 0.273 0.000 0.251 292 N C 0.421 176.010 175.510 0.132 0.000 1.017 292 N CA 0.240 53.378 53.050 0.147 0.000 0.742 292 N CB -0.754 37.814 38.487 0.136 0.000 0.943 292 N HN 0.989 nan 8.380 nan 0.000 0.539 293 A N 0.322 123.244 122.820 0.170 0.000 2.371 293 A HA 0.536 5.020 4.320 0.273 0.000 0.257 293 A C 0.093 177.785 177.584 0.179 0.000 1.089 293 A CA 0.180 52.323 52.037 0.177 0.000 0.794 293 A CB 0.948 20.190 19.000 0.403 0.000 1.029 293 A HN 0.329 nan 8.150 nan 0.000 0.488 294 S N 0.554 116.197 115.700 -0.095 0.000 2.672 294 S HA 0.727 5.361 4.470 0.273 0.000 0.291 294 S C -1.304 173.017 174.600 -0.466 0.000 1.145 294 S CA -0.204 57.945 58.200 -0.085 0.000 1.013 294 S CB 0.384 63.558 63.200 -0.044 0.000 1.017 294 S HN 0.482 nan 8.310 nan 0.000 0.487 295 F N 0.301 120.002 119.950 -0.414 0.000 2.650 295 F HA 0.511 5.197 4.527 0.265 0.000 0.320 295 F C 0.539 175.896 175.800 -0.738 0.000 1.091 295 F CA -0.951 56.651 58.000 -0.663 0.000 0.962 295 F CB 1.269 39.630 39.000 -1.065 0.000 1.363 295 F HN 0.190 nan 8.300 nan 0.000 0.482 296 T N 1.430 115.761 114.554 -0.372 0.000 2.727 296 T HA 0.220 4.734 4.350 0.273 0.000 0.298 296 T C -1.004 173.507 174.700 -0.315 0.000 0.942 296 T CA -0.289 61.647 62.100 -0.274 0.000 0.997 296 T CB -0.274 68.446 68.868 -0.247 0.000 0.917 296 T HN 0.284 nan 8.240 nan 0.000 0.487 297 W N 2.510 123.814 121.300 0.006 0.000 2.315 297 W HA 0.531 5.356 4.660 0.274 0.000 0.316 297 W C -0.361 176.056 176.519 -0.168 0.000 1.211 297 W CA -0.933 56.377 57.345 -0.059 0.000 1.201 297 W CB 0.737 30.209 29.460 0.021 0.000 1.184 297 W HN 0.208 nan 8.180 nan 0.000 0.544 298 V N 3.929 123.887 119.914 0.074 0.000 2.327 298 V HA 0.588 4.872 4.120 0.273 0.000 0.272 298 V C 0.110 176.126 176.094 -0.129 0.000 1.019 298 V CA -0.927 61.348 62.300 -0.041 0.000 0.814 298 V CB 0.149 31.973 31.823 0.002 0.000 1.040 298 V HN 0.651 nan 8.190 nan 0.000 0.440 299 A N 3.571 126.244 122.820 -0.245 0.000 2.320 299 A HA 0.904 5.388 4.320 0.273 0.000 0.334 299 A C 0.519 177.926 177.584 -0.295 0.000 1.147 299 A CA -0.274 51.624 52.037 -0.232 0.000 0.820 299 A CB 1.337 20.232 19.000 -0.176 0.000 1.218 299 A HN 0.849 nan 8.150 nan 0.000 0.482 300 S N 0.422 115.909 115.700 -0.356 0.000 2.661 300 S HA 0.177 4.811 4.470 0.273 0.000 0.265 300 S C 0.925 175.450 174.600 -0.125 0.000 1.225 300 S CA 0.198 58.134 58.200 -0.439 0.000 0.986 300 S CB 0.445 63.000 63.200 -1.076 0.000 1.008 300 S HN 0.826 nan 8.310 nan 0.000 0.565 301 D N 0.150 120.532 120.400 -0.030 0.000 2.271 301 D HA -0.137 4.667 4.640 0.273 0.000 0.207 301 D C 1.811 178.133 176.300 0.038 0.000 0.983 301 D CA 1.424 55.444 54.000 0.033 0.000 0.878 301 D CB -1.155 39.701 40.800 0.094 0.000 0.920 301 D HN 0.692 nan 8.370 nan 0.000 0.479 302 G N 0.427 109.300 108.800 0.122 0.000 2.476 302 G HA2 -0.319 3.805 3.960 0.273 0.000 0.218 302 G HA3 -0.319 3.805 3.960 0.273 0.000 0.218 302 G C 1.301 176.261 174.900 0.100 0.000 1.164 302 G CA 0.930 46.057 45.100 0.045 0.000 0.768 302 G HN 0.391 nan 8.290 nan 0.000 0.560 303 W N 1.746 123.002 121.300 -0.073 0.000 2.501 303 W HA 0.238 5.065 4.660 0.278 0.000 0.309 303 W C 1.675 178.089 176.519 -0.176 0.000 1.165 303 W CA 1.589 58.871 57.345 -0.105 0.000 1.381 303 W CB -0.773 28.630 29.460 -0.096 0.000 1.142 303 W HN 0.535 nan 8.180 nan 0.000 0.509 304 G N 0.932 109.779 108.800 0.079 0.000 2.582 304 G HA2 -0.248 3.876 3.960 0.273 0.000 0.288 304 G HA3 -0.248 3.876 3.960 0.273 0.000 0.288 304 G C 0.381 175.001 174.900 -0.467 0.000 1.247 304 G CA 1.350 46.338 45.100 -0.186 0.000 0.972 304 G HN 1.128 nan 8.290 nan 0.000 0.557 305 A N -0.042 122.357 122.820 -0.702 0.000 3.003 305 A HA 0.602 5.086 4.320 0.273 0.000 0.301 305 A C 0.613 177.712 177.584 -0.808 0.000 1.280 305 A CA 0.380 51.644 52.037 -1.289 0.000 0.973 305 A CB -0.073 18.149 19.000 -1.297 0.000 1.110 305 A HN 0.532 nan 8.150 nan 0.000 0.590 306 Q N 0.095 119.674 119.800 -0.369 0.000 2.256 306 Q HA 0.249 4.753 4.340 0.273 0.000 0.254 306 Q C -0.018 176.118 176.000 0.227 0.000 0.916 306 Q CA -0.264 55.505 55.803 -0.056 0.000 0.932 306 Q CB 1.435 30.159 28.738 -0.024 0.000 1.207 306 Q HN 0.581 nan 8.270 nan 0.000 0.426 307 E N 0.726 121.099 120.200 0.289 0.000 2.230 307 E HA -0.114 4.400 4.350 0.273 0.000 0.192 307 E C 1.719 178.450 176.600 0.218 0.000 0.987 307 E CA 0.928 57.578 56.400 0.417 0.000 0.841 307 E CB 0.282 30.226 29.700 0.406 0.000 0.783 307 E HN 0.669 nan 8.360 nan 0.000 0.481 308 S N 0.883 116.649 115.700 0.110 0.000 2.442 308 S HA -0.131 4.503 4.470 0.273 0.000 0.236 308 S C 1.968 176.527 174.600 -0.068 0.000 1.007 308 S CA 0.629 58.842 58.200 0.022 0.000 0.965 308 S CB -0.346 62.856 63.200 0.003 0.000 0.773 308 S HN 0.182 nan 8.310 nan 0.000 0.504 309 I N 0.944 121.448 120.570 -0.109 0.000 2.286 309 I HA -0.069 4.265 4.170 0.273 0.000 0.245 309 I C 2.193 178.105 176.117 -0.342 0.000 1.104 309 I CA 0.891 62.007 61.300 -0.307 0.000 1.397 309 I CB -0.162 37.503 38.000 -0.559 0.000 1.072 309 I HN 0.235 nan 8.210 nan 0.000 0.417 310 V N 0.204 119.991 119.914 -0.211 0.000 2.788 310 V HA -0.108 4.176 4.120 0.273 0.000 0.251 310 V C 1.221 177.135 176.094 -0.300 0.000 1.068 310 V CA 0.338 62.495 62.300 -0.239 0.000 1.090 310 V CB -0.569 31.169 31.823 -0.142 0.000 0.710 310 V HN 0.308 nan 8.190 nan 0.000 0.467 311 K N 1.243 121.495 120.400 -0.247 0.000 2.477 311 K HA 0.069 4.553 4.320 0.273 0.000 0.275 311 K C 1.129 177.632 176.600 -0.162 0.000 1.054 311 K CA 1.096 57.263 56.287 -0.201 0.000 1.135 311 K CB -0.360 32.113 32.500 -0.045 0.000 0.854 311 K HN 0.506 nan 8.250 nan 0.000 0.484 312 G N 2.548 111.264 108.800 -0.141 0.000 2.141 312 G HA2 -0.234 3.890 3.960 0.273 0.000 0.242 312 G HA3 -0.234 3.890 3.960 0.273 0.000 0.242 312 G C 0.127 174.977 174.900 -0.083 0.000 0.982 312 G CA 0.250 45.303 45.100 -0.078 0.000 0.662 312 G HN 0.621 nan 8.290 nan 0.000 0.527 313 S N -0.884 114.729 115.700 -0.145 0.000 2.967 313 S HA 0.221 4.855 4.470 0.273 0.000 0.236 313 S C 0.993 175.454 174.600 -0.231 0.000 0.804 313 S CA 0.399 58.485 58.200 -0.190 0.000 1.223 313 S CB 0.339 63.420 63.200 -0.198 0.000 1.268 313 S HN 0.308 nan 8.310 nan 0.000 0.573 314 E N 1.918 122.003 120.200 -0.193 0.000 2.147 314 E HA -0.251 4.263 4.350 0.273 0.000 0.199 314 E C 1.545 178.167 176.600 0.036 0.000 1.005 314 E CA 2.151 58.450 56.400 -0.169 0.000 0.810 314 E CB -0.446 29.078 29.700 -0.295 0.000 0.736 314 E HN 0.927 nan 8.360 nan 0.000 0.460 315 H N -1.718 117.388 119.070 0.060 0.000 2.495 315 H HA 0.078 4.798 4.556 0.274 0.000 0.287 315 H C 1.670 177.104 175.328 0.177 0.000 1.033 315 H CA 0.964 57.075 56.048 0.106 0.000 1.307 315 H CB -0.224 29.562 29.762 0.040 0.000 1.401 315 H HN 0.017 nan 8.280 nan 0.000 0.555 316 V N 0.584 120.297 119.914 -0.336 0.000 2.719 316 V HA 0.012 4.296 4.120 0.273 0.000 0.252 316 V C 2.416 178.703 176.094 0.322 0.000 1.065 316 V CA 1.359 63.643 62.300 -0.027 0.000 1.086 316 V CB -0.448 31.314 31.823 -0.102 0.000 0.700 316 V HN 0.750 nan 8.190 nan 0.000 0.467 317 A N -1.694 121.288 122.820 0.271 0.000 2.308 317 A HA 0.163 4.647 4.320 0.273 0.000 0.217 317 A C 0.858 178.672 177.584 0.383 0.000 1.216 317 A CA -0.329 51.980 52.037 0.453 0.000 0.864 317 A CB -0.384 18.825 19.000 0.348 0.000 0.902 317 A HN 0.492 nan 8.150 nan 0.000 0.499 318 Y N 0.754 121.170 120.300 0.194 0.000 2.903 318 Y HA 0.234 4.948 4.550 0.274 0.000 0.338 318 Y C 1.479 177.480 175.900 0.167 0.000 1.265 318 Y CA 1.301 59.492 58.100 0.151 0.000 1.532 318 Y CB 0.287 38.834 38.460 0.145 0.000 1.293 318 Y HN 0.548 nan 8.280 nan 0.000 0.609 319 G N 2.884 111.349 108.800 -0.558 0.000 2.184 319 G HA2 -0.274 3.850 3.960 0.273 0.000 0.264 319 G HA3 -0.274 3.850 3.960 0.273 0.000 0.264 319 G C 0.312 175.168 174.900 -0.074 0.000 0.975 319 G CA 0.142 45.052 45.100 -0.317 0.000 0.642 319 G HN 1.348 nan 8.290 nan 0.000 0.536 320 A N -0.236 122.590 122.820 0.010 0.000 2.483 320 A HA 0.609 5.093 4.320 0.273 0.000 0.238 320 A C 0.448 177.989 177.584 -0.071 0.000 1.070 320 A CA 0.464 52.526 52.037 0.042 0.000 0.770 320 A CB 0.291 19.333 19.000 0.071 0.000 1.008 320 A HN 0.830 nan 8.150 nan 0.000 0.497 321 I N 1.838 122.368 120.570 -0.066 0.000 2.389 321 I HA 0.394 4.728 4.170 0.273 0.000 0.288 321 I C 0.343 176.374 176.117 -0.144 0.000 0.999 321 I CA -0.164 61.111 61.300 -0.042 0.000 1.129 321 I CB 2.049 40.101 38.000 0.087 0.000 1.288 321 I HN 0.844 nan 8.210 nan 0.000 0.444 322 T N 4.635 119.117 114.554 -0.121 0.000 2.916 322 T HA 0.737 5.251 4.350 0.273 0.000 0.292 322 T C -0.653 174.039 174.700 -0.013 0.000 1.055 322 T CA -0.822 61.141 62.100 -0.229 0.000 1.009 322 T CB 1.947 70.522 68.868 -0.488 0.000 1.118 322 T HN 0.310 nan 8.240 nan 0.000 0.497 323 L N 0.985 122.173 121.223 -0.058 0.000 2.322 323 L HA 0.908 5.412 4.340 0.273 0.000 0.269 323 L C -0.368 176.546 176.870 0.073 0.000 1.012 323 L CA -0.908 53.978 54.840 0.077 0.000 0.815 323 L CB 2.002 44.045 42.059 -0.027 0.000 1.295 323 L HN 0.837 nan 8.230 nan 0.000 0.438 324 E N 1.018 121.353 120.200 0.225 0.000 2.407 324 E HA 0.429 4.943 4.350 0.273 0.000 0.279 324 E C -1.539 175.236 176.600 0.291 0.000 1.012 324 E CA -0.627 55.866 56.400 0.155 0.000 0.800 324 E CB 1.530 31.179 29.700 -0.084 0.000 1.276 324 E HN 0.379 nan 8.360 nan 0.000 0.452 325 L N 1.842 123.187 121.223 0.204 0.000 2.456 325 L HA 0.444 4.948 4.340 0.273 0.000 0.272 325 L C 0.439 177.441 176.870 0.221 0.000 1.189 325 L CA -0.311 54.606 54.840 0.127 0.000 0.846 325 L CB 0.590 42.662 42.059 0.023 0.000 1.111 325 L HN 0.680 nan 8.230 nan 0.000 0.475 326 A N 3.296 126.205 122.820 0.148 0.000 2.484 326 A HA 0.424 4.908 4.320 0.273 0.000 0.268 326 A C 0.356 178.003 177.584 0.105 0.000 1.114 326 A CA 0.102 52.207 52.037 0.114 0.000 0.780 326 A CB -0.209 18.836 19.000 0.075 0.000 1.061 326 A HN 0.794 nan 8.150 nan 0.000 0.505 327 S N 2.282 117.959 115.700 -0.039 0.000 2.705 327 S HA 0.828 5.462 4.470 0.273 0.000 0.280 327 S C -0.972 173.439 174.600 -0.314 0.000 1.174 327 S CA -0.905 57.225 58.200 -0.116 0.000 0.823 327 S CB 1.071 64.172 63.200 -0.164 0.000 1.162 327 S HN 0.760 nan 8.310 nan 0.000 0.487 328 H N 0.494 119.505 119.070 -0.098 0.000 2.865 328 H HA 0.636 5.357 4.556 0.274 0.000 0.362 328 H C -2.756 172.539 175.328 -0.056 0.000 1.114 328 H CA -1.131 54.888 56.048 -0.049 0.000 1.208 328 H CB 1.352 31.089 29.762 -0.042 0.000 1.727 328 H HN 0.544 nan 8.280 nan 0.000 0.534 329 P HA -0.019 nan 4.420 nan 0.000 0.267 329 P C -0.398 176.947 177.300 0.076 0.000 1.200 329 P CA -0.217 62.917 63.100 0.055 0.000 0.772 329 P CB 0.978 32.712 31.700 0.057 0.000 0.855 330 V N 5.350 125.307 119.914 0.072 0.000 2.320 330 V HA 0.099 4.383 4.120 0.273 0.000 0.265 330 V C 1.976 178.134 176.094 0.108 0.000 1.048 330 V CA -0.349 62.009 62.300 0.096 0.000 0.865 330 V CB 0.407 32.264 31.823 0.056 0.000 1.043 330 V HN 0.526 nan 8.190 nan 0.000 0.474 331 R N 2.632 123.198 120.500 0.110 0.000 2.112 331 R HA -0.176 4.328 4.340 0.273 0.000 0.242 331 R C 2.013 178.345 176.300 0.052 0.000 1.137 331 R CA 1.736 57.892 56.100 0.092 0.000 0.944 331 R CB -0.168 30.190 30.300 0.098 0.000 0.857 331 R HN 0.704 nan 8.270 nan 0.000 0.435 332 Q N -0.924 118.905 119.800 0.047 0.000 2.234 332 Q HA -0.170 4.334 4.340 0.273 0.000 0.206 332 Q C 1.911 177.747 176.000 -0.273 0.000 0.980 332 Q CA 1.181 56.978 55.803 -0.011 0.000 0.869 332 Q CB -0.243 28.547 28.738 0.086 0.000 0.912 332 Q HN 0.257 nan 8.270 nan 0.000 0.436 333 F N 2.117 121.700 119.950 -0.611 0.000 2.146 333 F HA -0.160 4.531 4.527 0.274 0.000 0.298 333 F C 1.633 177.285 175.800 -0.248 0.000 1.096 333 F CA 1.183 58.678 58.000 -0.842 0.000 1.275 333 F CB -0.095 38.485 39.000 -0.700 0.000 1.008 333 F HN -0.020 nan 8.300 nan 0.000 0.480 334 D N 0.369 120.678 120.400 -0.151 0.000 2.106 334 D HA -0.256 4.548 4.640 0.273 0.000 0.191 334 D C 2.429 178.642 176.300 -0.146 0.000 0.997 334 D CA 1.484 55.474 54.000 -0.018 0.000 0.834 334 D CB -0.498 40.398 40.800 0.160 0.000 0.956 334 D HN 0.281 nan 8.370 nan 0.000 0.448 335 R N -0.421 120.019 120.500 -0.100 0.000 2.083 335 R HA -0.218 4.286 4.340 0.273 0.000 0.237 335 R C 2.468 178.679 176.300 -0.147 0.000 1.137 335 R CA 1.374 57.428 56.100 -0.077 0.000 0.951 335 R CB -0.548 29.747 30.300 -0.008 0.000 0.851 335 R HN 0.273 nan 8.270 nan 0.000 0.434 336 Y N 0.147 120.256 120.300 -0.319 0.000 2.114 336 Y HA -0.277 4.437 4.550 0.273 0.000 0.284 336 Y C 1.971 177.667 175.900 -0.341 0.000 1.143 336 Y CA 2.003 59.925 58.100 -0.295 0.000 1.135 336 Y CB -0.742 37.506 38.460 -0.354 0.000 0.980 336 Y HN 0.101 nan 8.280 nan 0.000 0.499 337 F N 1.370 120.783 119.950 -0.895 0.000 2.171 337 F HA -0.194 4.498 4.527 0.274 0.000 0.300 337 F C 2.297 177.728 175.800 -0.615 0.000 1.090 337 F CA 1.983 59.443 58.000 -0.901 0.000 1.293 337 F CB -0.598 37.700 39.000 -1.169 0.000 1.013 337 F HN 0.204 nan 8.300 nan 0.000 0.486 338 Q N -0.664 118.825 119.800 -0.519 0.000 2.224 338 Q HA -0.133 4.371 4.340 0.273 0.000 0.203 338 Q C 2.156 177.999 176.000 -0.261 0.000 0.970 338 Q CA 1.495 57.086 55.803 -0.355 0.000 0.865 338 Q CB -0.258 28.384 28.738 -0.161 0.000 0.922 338 Q HN 0.488 nan 8.270 nan 0.000 0.445 339 S N -0.390 115.124 115.700 -0.309 0.000 2.603 339 S HA 0.090 4.724 4.470 0.273 0.000 0.220 339 S C 0.684 175.117 174.600 -0.278 0.000 0.967 339 S CA -0.141 57.919 58.200 -0.234 0.000 0.920 339 S CB -0.095 62.981 63.200 -0.206 0.000 0.773 339 S HN 0.142 nan 8.310 nan 0.000 0.529 340 L N 3.580 124.567 121.223 -0.394 0.000 2.349 340 L HA 0.460 4.964 4.340 0.273 0.000 0.275 340 L C 0.238 177.062 176.870 -0.077 0.000 1.115 340 L CA -0.415 54.180 54.840 -0.408 0.000 0.820 340 L CB 0.452 42.095 42.059 -0.693 0.000 1.135 340 L HN 0.512 nan 8.230 nan 0.000 0.445 341 N N 2.618 121.240 118.700 -0.129 0.000 2.591 341 N HA 0.298 5.202 4.740 0.273 0.000 0.263 341 N C -2.722 172.640 175.510 -0.247 0.000 1.308 341 N CA -1.564 51.409 53.050 -0.129 0.000 0.837 341 N CB 2.246 40.691 38.487 -0.070 0.000 1.548 341 N HN 0.130 nan 8.380 nan 0.000 0.493 342 P HA -0.163 nan 4.420 nan 0.000 0.222 342 P C 0.458 177.322 177.300 -0.725 0.000 1.142 342 P CA 1.401 64.123 63.100 -0.631 0.000 0.788 342 P CB -0.091 30.994 31.700 -1.024 0.000 0.767 343 Y N 1.228 121.293 120.300 -0.392 0.000 2.347 343 Y HA 0.008 4.722 4.550 0.273 0.000 0.294 343 Y C 2.161 177.838 175.900 -0.372 0.000 1.117 343 Y CA 1.032 58.938 58.100 -0.323 0.000 1.184 343 Y CB -1.165 37.173 38.460 -0.204 0.000 1.047 343 Y HN 0.107 nan 8.280 nan 0.000 0.546 344 N N -0.902 117.689 118.700 -0.182 0.000 2.236 344 N HA 0.015 4.919 4.740 0.273 0.000 0.196 344 N C -0.410 174.937 175.510 -0.272 0.000 1.114 344 N CA 0.186 53.127 53.050 -0.182 0.000 0.859 344 N CB -0.188 38.227 38.487 -0.121 0.000 0.982 344 N HN 0.082 nan 8.380 nan 0.000 0.493 345 N N 0.377 118.824 118.700 -0.421 0.000 2.918 345 N HA 0.130 5.034 4.740 0.273 0.000 0.270 345 N C -0.270 175.053 175.510 -0.310 0.000 1.536 345 N CA -0.293 52.514 53.050 -0.405 0.000 0.877 345 N CB -0.041 38.006 38.487 -0.733 0.000 1.190 345 N HN 0.108 nan 8.380 nan 0.000 0.492 346 H N 0.444 119.468 119.070 -0.075 0.000 2.544 346 H HA 0.071 4.791 4.556 0.274 0.000 0.269 346 H C 1.494 176.807 175.328 -0.025 0.000 0.970 346 H CA 0.601 56.624 56.048 -0.041 0.000 1.219 346 H CB 0.587 30.326 29.762 -0.038 0.000 1.421 346 H HN 0.569 nan 8.280 nan 0.000 0.555 347 R N 0.707 121.255 120.500 0.080 0.000 2.189 347 R HA -0.044 4.460 4.340 0.273 0.000 0.218 347 R C 0.473 176.818 176.300 0.075 0.000 1.074 347 R CA 0.632 56.773 56.100 0.068 0.000 0.991 347 R CB -0.058 30.282 30.300 0.067 0.000 0.883 347 R HN -0.078 nan 8.270 nan 0.000 0.457 348 N N 2.561 121.313 118.700 0.087 0.000 2.558 348 N HA 0.115 5.019 4.740 0.273 0.000 0.233 348 N C -1.876 173.727 175.510 0.156 0.000 1.038 348 N CA -2.683 50.478 53.050 0.185 0.000 0.934 348 N CB 1.409 40.023 38.487 0.211 0.000 1.175 348 N HN 0.023 nan 8.380 nan 0.000 0.512 349 P HA -0.035 nan 4.420 nan 0.000 0.236 349 P C 0.286 177.442 177.300 -0.240 0.000 1.172 349 P CA 0.793 63.741 63.100 -0.252 0.000 0.759 349 P CB 0.052 31.427 31.700 -0.540 0.000 0.843 350 W N -2.777 118.641 121.300 0.197 0.000 2.998 350 W HA 0.204 5.029 4.660 0.275 0.000 0.336 350 W C 1.500 178.186 176.519 0.278 0.000 1.112 350 W CA -0.485 56.981 57.345 0.202 0.000 1.682 350 W CB -0.738 28.826 29.460 0.173 0.000 1.065 350 W HN -0.122 nan 8.180 nan 0.000 0.570 351 F N 2.193 122.346 119.950 0.339 0.000 2.161 351 F HA -0.193 4.498 4.527 0.273 0.000 0.300 351 F C 2.353 178.390 175.800 0.395 0.000 1.089 351 F CA 1.771 59.984 58.000 0.356 0.000 1.282 351 F CB -0.192 38.932 39.000 0.206 0.000 1.010 351 F HN -0.254 nan 8.300 nan 0.000 0.485 352 R N 0.084 120.749 120.500 0.274 0.000 2.082 352 R HA -0.184 4.320 4.340 0.273 0.000 0.234 352 R C 1.887 178.290 176.300 0.172 0.000 1.136 352 R CA 1.778 57.969 56.100 0.152 0.000 0.935 352 R CB -0.951 29.412 30.300 0.105 0.000 0.842 352 R HN 0.219 nan 8.270 nan 0.000 0.430 353 D N 0.484 121.003 120.400 0.198 0.000 2.133 353 D HA -0.213 4.591 4.640 0.273 0.000 0.192 353 D C 1.592 177.987 176.300 0.158 0.000 1.001 353 D CA 1.156 55.264 54.000 0.179 0.000 0.844 353 D CB -0.449 40.485 40.800 0.224 0.000 0.944 353 D HN 0.097 nan 8.370 nan 0.000 0.447 354 F N 0.816 120.793 119.950 0.044 0.000 2.043 354 F HA -0.240 4.451 4.527 0.273 0.000 0.297 354 F C 2.319 178.031 175.800 -0.146 0.000 1.121 354 F CA 1.717 59.681 58.000 -0.061 0.000 1.199 354 F CB -0.627 38.307 39.000 -0.110 0.000 0.968 354 F HN 0.101 nan 8.300 nan 0.000 0.478 355 W N 1.771 122.703 121.300 -0.613 0.000 2.301 355 W HA -0.282 4.543 4.660 0.274 0.000 0.325 355 W C 2.303 178.619 176.519 -0.338 0.000 1.250 355 W CA 2.552 59.534 57.345 -0.606 0.000 1.261 355 W CB -0.776 28.500 29.460 -0.306 0.000 1.157 355 W HN 0.231 nan 8.180 nan 0.000 0.473 356 E N -0.380 119.853 120.200 0.055 0.000 2.171 356 E HA -0.335 4.179 4.350 0.273 0.000 0.197 356 E C 2.129 178.652 176.600 -0.129 0.000 0.997 356 E CA 1.688 58.097 56.400 0.015 0.000 0.810 356 E CB -0.501 29.240 29.700 0.068 0.000 0.738 356 E HN 0.471 nan 8.360 nan 0.000 0.467 357 Q N 1.011 120.690 119.800 -0.203 0.000 2.163 357 Q HA -0.136 4.368 4.340 0.273 0.000 0.198 357 Q C 2.140 177.926 176.000 -0.356 0.000 0.954 357 Q CA 0.962 56.636 55.803 -0.215 0.000 0.851 357 Q CB 0.110 28.768 28.738 -0.134 0.000 0.928 357 Q HN 0.034 nan 8.270 nan 0.000 0.459 358 K N -0.419 119.584 120.400 -0.661 0.000 2.097 358 K HA -0.117 4.367 4.320 0.273 0.000 0.206 358 K C 1.070 177.167 176.600 -0.839 0.000 1.049 358 K CA 1.309 57.060 56.287 -0.893 0.000 0.933 358 K CB 0.001 31.578 32.500 -1.539 0.000 0.717 358 K HN 0.228 nan 8.250 nan 0.000 0.442 359 F N 0.675 120.332 119.950 -0.488 0.000 2.678 359 F HA 0.194 4.885 4.527 0.274 0.000 0.305 359 F C -0.078 175.580 175.800 -0.237 0.000 1.090 359 F CA -0.678 57.092 58.000 -0.384 0.000 1.272 359 F CB 0.709 39.396 39.000 -0.522 0.000 1.060 359 F HN -0.055 nan 8.300 nan 0.000 0.576 360 Q N 0.035 119.784 119.800 -0.085 0.000 2.459 360 Q HA -0.190 4.314 4.340 0.273 0.000 0.314 360 Q C 0.035 176.022 176.000 -0.021 0.000 1.432 360 Q CA 0.333 56.095 55.803 -0.068 0.000 0.823 360 Q CB -2.180 26.525 28.738 -0.055 0.000 1.124 360 Q HN 0.459 nan 8.270 nan 0.000 0.392 361 c N -0.381 118.221 118.600 0.003 0.000 1.735 361 c HA 0.766 5.500 4.570 0.273 0.000 0.301 361 c C 1.034 175.161 174.090 0.061 0.000 3.001 361 c CA 0.104 56.471 56.329 0.063 0.000 1.848 361 c CB 1.446 44.054 42.510 0.163 0.000 2.299 361 c HN 0.741 nan 8.230 nan 0.000 0.308 362 S N -1.161 114.600 115.700 0.102 0.000 2.884 362 S HA 0.312 4.946 4.470 0.273 0.000 0.274 362 S C -0.756 173.898 174.600 0.090 0.000 0.782 362 S CA -0.545 57.715 58.200 0.100 0.000 0.854 362 S CB 0.020 63.281 63.200 0.100 0.000 1.076 362 S HN 0.499 nan 8.310 nan 0.000 0.525 363 L N 1.412 122.678 121.223 0.072 0.000 3.610 363 L HA 0.515 5.019 4.340 0.273 0.000 0.178 363 L C 1.017 177.910 176.870 0.037 0.000 1.158 363 L CA 0.223 55.091 54.840 0.046 0.000 0.852 363 L CB -1.152 40.915 42.059 0.014 0.000 1.595 363 L HN 0.682 nan 8.230 nan 0.000 0.621 364 Q N -0.840 118.979 119.800 0.031 0.000 1.842 364 Q HA 0.174 4.678 4.340 0.273 0.000 0.180 364 Q C 0.023 176.039 176.000 0.028 0.000 0.751 364 Q CA 0.095 55.914 55.803 0.026 0.000 0.861 364 Q CB 1.182 29.929 28.738 0.016 0.000 1.223 364 Q HN 0.340 nan 8.270 nan 0.000 0.401 365 N N 1.345 120.066 118.700 0.035 0.000 2.914 365 N HA 0.213 5.117 4.740 0.273 0.000 0.304 365 N C -0.891 174.658 175.510 0.066 0.000 1.727 365 N CA 0.299 53.374 53.050 0.042 0.000 0.986 365 N CB 0.550 39.057 38.487 0.035 0.000 1.297 365 N HN 0.054 nan 8.380 nan 0.000 0.490 366 K N 0.140 120.582 120.400 0.071 0.000 2.556 366 K HA 0.369 4.853 4.320 0.273 0.000 0.289 366 K C -0.339 176.304 176.600 0.073 0.000 1.040 366 K CA -0.672 55.679 56.287 0.106 0.000 0.894 366 K CB 1.397 33.991 32.500 0.157 0.000 1.547 366 K HN -0.013 nan 8.250 nan 0.000 0.417 367 R N 0.767 121.316 120.500 0.082 0.000 2.896 367 R HA 0.110 4.614 4.340 0.273 0.000 0.283 367 R C -0.036 176.107 176.300 -0.263 0.000 1.201 367 R CA -0.234 55.788 56.100 -0.129 0.000 1.178 367 R CB -0.413 29.728 30.300 -0.265 0.000 1.152 367 R HN 0.584 nan 8.270 nan 0.000 0.590 368 N N 2.202 120.684 118.700 -0.364 0.000 2.819 368 N HA 0.028 4.932 4.740 0.273 0.000 0.284 368 N C -0.010 175.302 175.510 -0.330 0.000 1.196 368 N CA 0.305 53.205 53.050 -0.249 0.000 1.114 368 N CB 0.066 38.455 38.487 -0.163 0.000 1.437 368 N HN 0.355 nan 8.380 nan 0.000 0.518 369 H N 0.645 119.724 119.070 0.015 0.000 3.560 369 H HA 0.547 5.267 4.556 0.274 0.000 0.243 369 H C 0.601 175.937 175.328 0.014 0.000 1.654 369 H CA -0.207 55.849 56.048 0.014 0.000 1.630 369 H CB 1.319 31.091 29.762 0.016 0.000 1.226 369 H HN 0.179 nan 8.280 nan 0.000 0.907 370 R N -0.350 120.263 120.500 0.188 0.000 2.947 370 R HA 0.228 4.732 4.340 0.273 0.000 0.253 370 R C -0.870 175.473 176.300 0.071 0.000 1.208 370 R CA -0.958 55.199 56.100 0.094 0.000 1.012 370 R CB 1.403 31.743 30.300 0.068 0.000 1.267 370 R HN 0.587 nan 8.270 nan 0.000 0.473 371 Q N 1.216 121.045 119.800 0.048 0.000 2.402 371 Q HA -0.151 4.353 4.340 0.273 0.000 0.332 371 Q C -0.966 175.060 176.000 0.045 0.000 1.302 371 Q CA -0.039 55.786 55.803 0.037 0.000 0.931 371 Q CB -0.198 28.555 28.738 0.024 0.000 1.031 371 Q HN 0.465 nan 8.270 nan 0.000 0.302 372 V N 3.603 123.544 119.914 0.045 0.000 3.503 372 V HA 0.232 4.516 4.120 0.273 0.000 0.300 372 V C 0.340 176.466 176.094 0.054 0.000 1.099 372 V CA 0.261 62.592 62.300 0.052 0.000 1.117 372 V CB 1.392 33.241 31.823 0.044 0.000 1.122 372 V HN 0.892 nan 8.190 nan 0.000 0.476 373 c N 2.849 121.491 118.600 0.071 0.000 2.417 373 c HA 0.406 5.140 4.570 0.273 0.000 0.324 373 c C -0.212 173.920 174.090 0.071 0.000 1.240 373 c CA -0.879 55.498 56.329 0.078 0.000 1.632 373 c CB 0.851 43.448 42.510 0.144 0.000 2.241 373 c HN 1.011 nan 8.230 nan 0.000 0.499 374 D N 1.941 122.363 120.400 0.038 0.000 2.451 374 D HA 0.014 4.818 4.640 0.273 0.000 0.254 374 D C 0.925 177.245 176.300 0.032 0.000 1.204 374 D CA 0.584 54.601 54.000 0.029 0.000 0.896 374 D CB 0.668 41.481 40.800 0.022 0.000 1.136 374 D HN 0.487 nan 8.370 nan 0.000 0.499 375 K N 2.533 122.910 120.400 -0.039 0.000 2.589 375 K HA -0.135 4.349 4.320 0.273 0.000 0.195 375 K C 0.710 177.160 176.600 -0.249 0.000 1.040 375 K CA 0.695 56.923 56.287 -0.099 0.000 0.950 375 K CB 0.046 32.403 32.500 -0.237 0.000 0.781 375 K HN 0.580 nan 8.250 nan 0.000 0.486 376 H N -0.226 118.847 119.070 0.004 0.000 2.586 376 H HA 0.111 4.831 4.556 0.273 0.000 0.273 376 H C 0.553 175.868 175.328 -0.022 0.000 0.997 376 H CA -0.251 55.782 56.048 -0.024 0.000 1.177 376 H CB 0.353 30.090 29.762 -0.042 0.000 1.471 376 H HN 0.004 nan 8.280 nan 0.000 0.538 377 L N 1.486 122.736 121.223 0.045 0.000 2.503 377 L HA 0.217 4.721 4.340 0.273 0.000 0.287 377 L C 0.649 177.553 176.870 0.057 0.000 1.252 377 L CA 0.566 55.291 54.840 -0.192 0.000 0.835 377 L CB -0.019 41.646 42.059 -0.657 0.000 1.099 377 L HN 0.224 nan 8.230 nan 0.000 0.516 378 A N 3.355 126.141 122.820 -0.057 0.000 2.582 378 A HA 0.523 5.007 4.320 0.273 0.000 0.297 378 A C -0.848 176.854 177.584 0.198 0.000 1.059 378 A CA -0.665 51.499 52.037 0.213 0.000 0.705 378 A CB 0.641 19.724 19.000 0.139 0.000 1.279 378 A HN 0.479 nan 8.150 nan 0.000 0.404 379 I N 2.656 123.367 120.570 0.235 0.000 2.471 379 I HA 0.400 4.734 4.170 0.273 0.000 0.286 379 I C -0.021 176.159 176.117 0.106 0.000 1.079 379 I CA 0.412 61.795 61.300 0.137 0.000 1.398 379 I CB 0.530 38.483 38.000 -0.079 0.000 1.403 379 I HN 0.821 nan 8.210 nan 0.000 0.530 380 D N 2.363 122.868 120.400 0.176 0.000 2.759 380 D HA 0.147 4.951 4.640 0.273 0.000 0.321 380 D C 0.595 177.028 176.300 0.222 0.000 1.267 380 D CA -0.493 53.609 54.000 0.170 0.000 0.933 380 D CB 0.531 41.393 40.800 0.103 0.000 1.431 380 D HN 0.329 nan 8.370 nan 0.000 0.504 381 S N -0.721 115.076 115.700 0.162 0.000 2.440 381 S HA -0.225 4.409 4.470 0.273 0.000 0.240 381 S C 1.607 176.251 174.600 0.072 0.000 1.014 381 S CA 1.550 59.818 58.200 0.113 0.000 0.980 381 S CB -0.904 62.340 63.200 0.073 0.000 0.775 381 S HN 0.676 nan 8.310 nan 0.000 0.499 382 S N 2.003 117.749 115.700 0.077 0.000 2.524 382 S HA 0.089 4.723 4.470 0.273 0.000 0.216 382 S C 1.035 175.668 174.600 0.056 0.000 0.987 382 S CA 0.293 58.523 58.200 0.049 0.000 0.909 382 S CB -0.397 62.826 63.200 0.039 0.000 0.781 382 S HN 0.780 nan 8.310 nan 0.000 0.521 383 N N -0.643 118.118 118.700 0.101 0.000 2.082 383 N HA 0.175 5.079 4.740 0.273 0.000 0.228 383 N C -0.506 175.100 175.510 0.160 0.000 1.341 383 N CA -0.573 52.537 53.050 0.099 0.000 0.873 383 N CB -0.112 38.443 38.487 0.112 0.000 1.137 383 N HN 0.533 nan 8.380 nan 0.000 0.505 384 Y N 0.613 120.958 120.300 0.074 0.000 2.442 384 Y HA 0.654 5.368 4.550 0.274 0.000 0.344 384 Y C -1.517 174.446 175.900 0.106 0.000 0.976 384 Y CA -1.135 57.041 58.100 0.125 0.000 1.040 384 Y CB 1.793 40.377 38.460 0.207 0.000 1.228 384 Y HN 0.078 nan 8.280 nan 0.000 0.451 385 E N 5.121 124.849 120.200 -0.787 0.000 2.278 385 E HA 0.185 4.699 4.350 0.273 0.000 0.272 385 E C -1.519 174.648 176.600 -0.722 0.000 0.890 385 E CA -0.894 55.042 56.400 -0.773 0.000 0.770 385 E CB 1.740 31.273 29.700 -0.277 0.000 1.212 385 E HN 0.884 nan 8.360 nan 0.000 0.415 386 Q N 3.100 122.522 119.800 -0.631 0.000 2.269 386 Q HA -0.096 4.408 4.340 0.273 0.000 0.300 386 Q C -0.015 175.959 176.000 -0.043 0.000 1.070 386 Q CA 0.411 56.178 55.803 -0.059 0.000 0.957 386 Q CB 0.654 29.454 28.738 0.102 0.000 1.131 386 Q HN 0.445 nan 8.270 nan 0.000 0.377 387 E N 2.319 122.524 120.200 0.009 0.000 2.437 387 E HA -0.108 4.406 4.350 0.273 0.000 0.263 387 E C 0.344 176.911 176.600 -0.054 0.000 1.030 387 E CA 0.415 56.790 56.400 -0.040 0.000 0.934 387 E CB 1.242 30.910 29.700 -0.054 0.000 0.943 387 E HN 0.835 nan 8.360 nan 0.000 0.444 388 S N 3.476 119.135 115.700 -0.067 0.000 2.387 388 S HA -0.159 4.475 4.470 0.273 0.000 0.230 388 S C 1.161 175.778 174.600 0.028 0.000 1.035 388 S CA 1.548 59.717 58.200 -0.050 0.000 1.014 388 S CB 0.102 63.240 63.200 -0.103 0.000 0.836 388 S HN 0.460 nan 8.310 nan 0.000 0.466 389 K N 0.463 120.908 120.400 0.075 0.000 2.410 389 K HA 0.235 4.719 4.320 0.273 0.000 0.200 389 K C 1.272 177.929 176.600 0.095 0.000 1.023 389 K CA -0.280 56.161 56.287 0.256 0.000 1.149 389 K CB 0.143 32.847 32.500 0.339 0.000 0.859 389 K HN 0.315 nan 8.250 nan 0.000 0.514 390 I N 1.883 122.399 120.570 -0.090 0.000 2.185 390 I HA -0.363 3.971 4.170 0.273 0.000 0.246 390 I C 2.339 178.329 176.117 -0.212 0.000 1.088 390 I CA 1.690 62.841 61.300 -0.249 0.000 1.347 390 I CB -0.634 37.134 38.000 -0.388 0.000 1.041 390 I HN 0.392 nan 8.210 nan 0.000 0.415 391 M N 0.051 119.510 119.600 -0.235 0.000 2.144 391 M HA -0.283 4.361 4.480 0.273 0.000 0.260 391 M C 2.284 178.433 176.300 -0.252 0.000 1.067 391 M CA 2.106 57.232 55.300 -0.291 0.000 1.095 391 M CB -0.251 32.069 32.600 -0.466 0.000 1.365 391 M HN 0.064 nan 8.290 nan 0.000 0.406 392 F N -0.913 119.058 119.950 0.034 0.000 2.325 392 F HA -0.123 4.568 4.527 0.274 0.000 0.299 392 F C 2.089 177.978 175.800 0.148 0.000 1.090 392 F CA 0.543 58.601 58.000 0.097 0.000 1.392 392 F CB -0.516 38.562 39.000 0.131 0.000 1.053 392 F HN -0.045 nan 8.300 nan 0.000 0.521 393 V N -0.724 119.306 119.914 0.195 0.000 2.283 393 V HA -0.212 4.072 4.120 0.273 0.000 0.243 393 V C 2.267 178.464 176.094 0.171 0.000 1.039 393 V CA 1.345 63.710 62.300 0.109 0.000 1.016 393 V CB -0.684 31.041 31.823 -0.164 0.000 0.650 393 V HN 0.133 nan 8.190 nan 0.000 0.449 394 V N 0.966 120.948 119.914 0.114 0.000 2.287 394 V HA -0.266 4.018 4.120 0.273 0.000 0.248 394 V C 2.357 178.631 176.094 0.299 0.000 1.053 394 V CA 2.298 64.734 62.300 0.226 0.000 1.027 394 V CB -0.951 30.991 31.823 0.197 0.000 0.646 394 V HN 0.555 nan 8.190 nan 0.000 0.447 395 N N 0.442 119.258 118.700 0.194 0.000 2.166 395 N HA -0.095 4.809 4.740 0.273 0.000 0.186 395 N C 1.856 177.545 175.510 0.298 0.000 1.019 395 N CA 1.585 54.756 53.050 0.201 0.000 0.856 395 N CB -0.586 37.966 38.487 0.108 0.000 0.993 395 N HN 0.501 nan 8.380 nan 0.000 0.426 396 A N 0.675 123.685 122.820 0.317 0.000 1.858 396 A HA -0.097 4.387 4.320 0.273 0.000 0.216 396 A C 2.463 180.220 177.584 0.288 0.000 1.190 396 A CA 1.517 53.755 52.037 0.335 0.000 0.617 396 A CB -0.897 18.314 19.000 0.353 0.000 0.827 396 A HN 0.098 nan 8.150 nan 0.000 0.443 397 V N -1.661 118.418 119.914 0.274 0.000 2.343 397 V HA -0.274 4.010 4.120 0.273 0.000 0.247 397 V C 2.371 178.559 176.094 0.157 0.000 1.051 397 V CA 1.977 64.390 62.300 0.189 0.000 1.036 397 V CB -1.034 30.898 31.823 0.181 0.000 0.654 397 V HN 0.640 nan 8.190 nan 0.000 0.451 398 Y N 0.424 120.816 120.300 0.154 0.000 2.293 398 Y HA -0.069 4.645 4.550 0.273 0.000 0.291 398 Y C 2.442 178.506 175.900 0.273 0.000 1.137 398 Y CA 1.068 59.278 58.100 0.183 0.000 1.202 398 Y CB -0.594 37.981 38.460 0.191 0.000 0.990 398 Y HN 0.192 nan 8.280 nan 0.000 0.537 399 A N -0.714 122.348 122.820 0.404 0.000 1.898 399 A HA -0.213 4.271 4.320 0.273 0.000 0.216 399 A C 2.182 179.968 177.584 0.336 0.000 1.181 399 A CA 1.771 54.078 52.037 0.450 0.000 0.620 399 A CB -0.666 18.712 19.000 0.630 0.000 0.819 399 A HN 0.417 nan 8.150 nan 0.000 0.442 400 M N 0.179 119.858 119.600 0.133 0.000 2.117 400 M HA -0.004 4.641 4.480 0.273 0.000 0.262 400 M C 2.161 178.461 176.300 -0.000 0.000 1.065 400 M CA 1.680 56.940 55.300 -0.066 0.000 1.114 400 M CB -0.552 31.983 32.600 -0.108 0.000 1.361 400 M HN 0.375 nan 8.290 nan 0.000 0.408 401 A N -0.950 121.867 122.820 -0.005 0.000 1.877 401 A HA -0.212 4.272 4.320 0.273 0.000 0.216 401 A C 2.166 179.740 177.584 -0.017 0.000 1.186 401 A CA 1.861 53.852 52.037 -0.076 0.000 0.620 401 A CB -1.308 17.542 19.000 -0.251 0.000 0.822 401 A HN 0.678 nan 8.150 nan 0.000 0.443 402 H N -0.533 118.582 119.070 0.074 0.000 2.387 402 H HA -0.074 4.646 4.556 0.274 0.000 0.299 402 H C 2.534 177.970 175.328 0.179 0.000 1.090 402 H CA 1.492 57.619 56.048 0.132 0.000 1.332 402 H CB -0.245 29.605 29.762 0.146 0.000 1.386 402 H HN 0.535 nan 8.280 nan 0.000 0.516 403 A N 0.865 123.852 122.820 0.279 0.000 1.898 403 A HA -0.092 4.392 4.320 0.273 0.000 0.216 403 A C 2.691 180.357 177.584 0.136 0.000 1.181 403 A CA 0.881 53.052 52.037 0.224 0.000 0.620 403 A CB -0.765 18.370 19.000 0.226 0.000 0.819 403 A HN 0.266 nan 8.150 nan 0.000 0.442 404 L N -1.592 119.685 121.223 0.089 0.000 2.093 404 L HA -0.173 4.331 4.340 0.273 0.000 0.208 404 L C 2.599 179.510 176.870 0.068 0.000 1.085 404 L CA 1.674 56.546 54.840 0.053 0.000 0.755 404 L CB -0.614 41.455 42.059 0.017 0.000 0.904 404 L HN 0.660 nan 8.230 nan 0.000 0.435 405 H N 0.460 119.527 119.070 -0.004 0.000 2.321 405 H HA -0.225 4.495 4.556 0.273 0.000 0.300 405 H C 2.340 177.683 175.328 0.026 0.000 1.087 405 H CA 2.071 58.112 56.048 -0.011 0.000 1.319 405 H CB 0.135 29.864 29.762 -0.054 0.000 1.379 405 H HN 0.084 nan 8.280 nan 0.000 0.501 406 K N -0.201 120.259 120.400 0.100 0.000 2.057 406 K HA -0.174 4.310 4.320 0.273 0.000 0.207 406 K C 2.399 178.990 176.600 -0.015 0.000 1.049 406 K CA 1.566 57.877 56.287 0.041 0.000 0.931 406 K CB -0.169 32.408 32.500 0.129 0.000 0.714 406 K HN 0.403 nan 8.250 nan 0.000 0.440 407 M N 1.007 120.615 119.600 0.013 0.000 2.117 407 M HA -0.241 4.403 4.480 0.273 0.000 0.262 407 M C 2.175 178.456 176.300 -0.031 0.000 1.065 407 M CA 2.026 57.328 55.300 0.004 0.000 1.114 407 M CB -0.109 32.506 32.600 0.025 0.000 1.361 407 M HN 0.181 nan 8.290 nan 0.000 0.408 408 Q N 0.387 120.150 119.800 -0.061 0.000 2.119 408 Q HA -0.141 4.363 4.340 0.273 0.000 0.201 408 Q C 1.669 177.604 176.000 -0.108 0.000 0.972 408 Q CA 1.824 57.580 55.803 -0.078 0.000 0.847 408 Q CB -0.629 28.059 28.738 -0.083 0.000 0.903 408 Q HN 0.519 nan 8.270 nan 0.000 0.433 409 R N -0.229 120.168 120.500 -0.172 0.000 2.115 409 R HA -0.012 4.492 4.340 0.273 0.000 0.230 409 R C 2.011 178.267 176.300 -0.074 0.000 1.111 409 R CA 1.629 57.639 56.100 -0.150 0.000 0.976 409 R CB -0.222 29.959 30.300 -0.199 0.000 0.870 409 R HN 0.378 nan 8.270 nan 0.000 0.445 410 T N 1.209 115.730 114.554 -0.054 0.000 2.809 410 T HA 0.043 4.557 4.350 0.273 0.000 0.260 410 T C 1.798 176.486 174.700 -0.020 0.000 1.039 410 T CA 0.794 62.879 62.100 -0.026 0.000 1.141 410 T CB 0.056 68.917 68.868 -0.011 0.000 0.869 410 T HN 0.116 nan 8.240 nan 0.000 0.437 411 L N 0.132 121.343 121.223 -0.020 0.000 2.446 411 L HA 0.190 4.694 4.340 0.273 0.000 0.219 411 L C 0.451 177.311 176.870 -0.017 0.000 1.116 411 L CA 0.300 55.132 54.840 -0.013 0.000 0.844 411 L CB 0.077 42.132 42.059 -0.007 0.000 0.970 411 L HN 0.255 nan 8.230 nan 0.000 0.457 412 c N 1.075 119.659 118.600 -0.027 0.000 3.075 412 c HA 0.262 4.996 4.570 0.273 0.000 0.262 412 c C -0.793 173.278 174.090 -0.031 0.000 1.371 412 c CA -0.953 55.359 56.329 -0.027 0.000 1.594 412 c CB -0.032 42.460 42.510 -0.031 0.000 1.849 412 c HN 0.195 nan 8.230 nan 0.000 0.475 413 P HA -0.131 nan 4.420 nan 0.000 0.230 413 P C 0.996 178.284 177.300 -0.019 0.000 1.158 413 P CA 1.411 64.498 63.100 -0.022 0.000 0.769 413 P CB 0.379 32.070 31.700 -0.015 0.000 0.807 414 Q N -0.272 119.517 119.800 -0.017 0.000 2.376 414 Q HA 0.070 4.574 4.340 0.273 0.000 0.206 414 Q C 0.899 176.889 176.000 -0.017 0.000 0.921 414 Q CA 0.857 56.651 55.803 -0.015 0.000 0.911 414 Q CB 0.320 29.051 28.738 -0.011 0.000 1.032 414 Q HN 0.356 nan 8.270 nan 0.000 0.510 415 T N -3.546 110.995 114.554 -0.022 0.000 2.696 415 T HA 0.260 4.774 4.350 0.273 0.000 0.291 415 T C 0.653 175.335 174.700 -0.031 0.000 1.095 415 T CA -0.275 61.811 62.100 -0.023 0.000 1.026 415 T CB 1.339 70.195 68.868 -0.020 0.000 1.390 415 T HN 0.011 nan 8.240 nan 0.000 0.513 416 T N -2.592 111.944 114.554 -0.029 0.000 3.069 416 T HA 0.353 4.867 4.350 0.273 0.000 0.252 416 T C 0.351 175.034 174.700 -0.028 0.000 1.053 416 T CA -0.326 61.755 62.100 -0.032 0.000 0.964 416 T CB -0.250 68.602 68.868 -0.028 0.000 1.005 416 T HN 0.518 nan 8.240 nan 0.000 0.532 417 K N 0.926 121.312 120.400 -0.025 0.000 2.090 417 K HA 0.404 4.888 4.320 0.273 0.000 0.249 417 K C -0.472 176.116 176.600 -0.020 0.000 0.995 417 K CA -1.019 55.256 56.287 -0.020 0.000 0.914 417 K CB 0.851 33.341 32.500 -0.016 0.000 1.057 417 K HN 0.037 nan 8.250 nan 0.000 0.462 418 L N 4.280 125.494 121.223 -0.016 0.000 2.536 418 L HA 0.029 4.534 4.340 0.273 0.000 0.282 418 L C 0.187 177.051 176.870 -0.011 0.000 1.147 418 L CA 0.134 54.966 54.840 -0.014 0.000 0.936 418 L CB -1.138 40.915 42.059 -0.010 0.000 1.279 418 L HN 0.780 nan 8.230 nan 0.000 0.461 419 c N 2.701 121.293 118.600 -0.013 0.000 2.580 419 c HA 0.245 4.979 4.570 0.273 0.000 0.371 419 c C 1.824 175.910 174.090 -0.005 0.000 1.308 419 c CA -0.893 55.430 56.329 -0.010 0.000 2.428 419 c CB 0.655 43.158 42.510 -0.012 0.000 2.529 419 c HN 0.784 nan 8.230 nan 0.000 0.657 420 D N 1.377 121.775 120.400 -0.004 0.000 2.170 420 D HA -0.179 4.625 4.640 0.273 0.000 0.193 420 D C 2.291 178.592 176.300 0.001 0.000 1.004 420 D CA 2.383 56.382 54.000 -0.001 0.000 0.860 420 D CB -0.670 40.130 40.800 -0.000 0.000 0.931 420 D HN 0.871 nan 8.370 nan 0.000 0.448 421 A N 0.203 123.023 122.820 0.000 0.000 2.024 421 A HA -0.122 4.362 4.320 0.273 0.000 0.220 421 A C 2.047 179.634 177.584 0.005 0.000 1.164 421 A CA 1.140 53.178 52.037 0.003 0.000 0.643 421 A CB -0.330 18.670 19.000 0.000 0.000 0.806 421 A HN 0.203 nan 8.150 nan 0.000 0.451 422 M N -2.022 117.580 119.600 0.003 0.000 2.405 422 M HA 0.122 4.766 4.480 0.273 0.000 0.292 422 M C 1.206 177.510 176.300 0.007 0.000 1.111 422 M CA 0.056 55.359 55.300 0.005 0.000 0.979 422 M CB 0.512 33.111 32.600 -0.000 0.000 1.426 422 M HN 0.155 nan 8.290 nan 0.000 0.509 423 K N 1.727 122.131 120.400 0.006 0.000 2.097 423 K HA 0.019 4.504 4.320 0.273 0.000 0.206 423 K C 0.694 177.301 176.600 0.012 0.000 1.049 423 K CA 0.934 57.225 56.287 0.007 0.000 0.933 423 K CB 0.005 32.509 32.500 0.006 0.000 0.717 423 K HN 0.488 nan 8.250 nan 0.000 0.442 424 I N -0.872 119.707 120.570 0.015 0.000 2.437 424 I HA 0.299 4.633 4.170 0.273 0.000 0.279 424 I C -0.859 175.274 176.117 0.026 0.000 1.028 424 I CA -0.850 60.463 61.300 0.021 0.000 1.142 424 I CB 1.044 39.058 38.000 0.022 0.000 1.266 424 I HN -0.235 nan 8.210 nan 0.000 0.461 425 L N 4.734 125.975 121.223 0.029 0.000 2.456 425 L HA 0.176 4.680 4.340 0.273 0.000 0.272 425 L C 0.398 177.298 176.870 0.051 0.000 1.189 425 L CA 0.186 55.048 54.840 0.037 0.000 0.846 425 L CB 0.468 42.548 42.059 0.036 0.000 1.111 425 L HN 0.666 nan 8.230 nan 0.000 0.475 426 D N 2.329 122.766 120.400 0.060 0.000 2.441 426 D HA 0.120 4.924 4.640 0.273 0.000 0.221 426 D C 1.063 177.432 176.300 0.115 0.000 1.156 426 D CA -0.198 53.849 54.000 0.078 0.000 0.896 426 D CB 1.637 42.478 40.800 0.068 0.000 1.028 426 D HN 0.650 nan 8.370 nan 0.000 0.509 427 G N 3.928 112.813 108.800 0.140 0.000 2.450 427 G HA2 -0.305 3.819 3.960 0.273 0.000 0.220 427 G HA3 -0.305 3.819 3.960 0.273 0.000 0.220 427 G C 1.401 176.516 174.900 0.359 0.000 1.130 427 G CA 0.770 46.002 45.100 0.221 0.000 0.760 427 G HN 0.509 nan 8.290 nan 0.000 0.557 428 K N 0.199 120.803 120.400 0.339 0.000 2.026 428 K HA -0.089 4.395 4.320 0.273 0.000 0.208 428 K C 2.481 179.183 176.600 0.171 0.000 1.048 428 K CA 1.134 57.591 56.287 0.284 0.000 0.929 428 K CB -0.065 32.569 32.500 0.223 0.000 0.713 428 K HN 0.023 nan 8.250 nan 0.000 0.439 429 K N 0.829 121.311 120.400 0.136 0.000 2.025 429 K HA -0.136 4.348 4.320 0.273 0.000 0.207 429 K C 2.141 178.804 176.600 0.105 0.000 1.049 429 K CA 0.801 57.144 56.287 0.093 0.000 0.933 429 K CB -0.547 31.995 32.500 0.070 0.000 0.714 429 K HN 0.163 nan 8.250 nan 0.000 0.438 430 L N 0.710 122.013 121.223 0.133 0.000 2.013 430 L HA -0.240 4.264 4.340 0.273 0.000 0.212 430 L C 2.296 179.277 176.870 0.184 0.000 1.073 430 L CA 1.794 56.715 54.840 0.135 0.000 0.753 430 L CB -0.922 41.212 42.059 0.125 0.000 0.890 430 L HN 0.177 nan 8.230 nan 0.000 0.432 431 Y N 0.746 121.101 120.300 0.092 0.000 2.224 431 Y HA -0.138 4.576 4.550 0.273 0.000 0.289 431 Y C 1.264 177.176 175.900 0.021 0.000 1.146 431 Y CA 1.488 59.639 58.100 0.086 0.000 1.182 431 Y CB -0.054 38.336 38.460 -0.116 0.000 0.983 431 Y HN 0.193 nan 8.280 nan 0.000 0.524 432 K N 0.899 121.284 120.400 -0.026 0.000 2.778 432 K HA 0.123 4.607 4.320 0.273 0.000 0.238 432 K C 0.101 176.671 176.600 -0.051 0.000 1.233 432 K CA 0.370 56.591 56.287 -0.110 0.000 1.195 432 K CB 0.496 32.973 32.500 -0.038 0.000 1.743 432 K HN 0.354 nan 8.250 nan 0.000 0.418 433 E N -0.725 119.449 120.200 -0.043 0.000 2.145 433 E HA -0.082 4.432 4.350 0.273 0.000 0.199 433 E C 0.633 177.263 176.600 0.051 0.000 1.006 433 E CA -0.004 56.406 56.400 0.016 0.000 1.418 433 E CB -0.140 29.594 29.700 0.057 0.000 3.464 433 E HN 0.321 nan 8.360 nan 0.000 1.000 434 Y N 1.060 121.285 120.300 -0.125 0.000 2.436 434 Y HA 0.332 5.046 4.550 0.273 0.000 0.288 434 Y C 1.389 177.158 175.900 -0.217 0.000 1.112 434 Y CA 1.001 59.022 58.100 -0.133 0.000 1.220 434 Y CB 0.071 38.428 38.460 -0.171 0.000 1.073 434 Y HN 0.119 nan 8.280 nan 0.000 0.552 435 L N -0.021 120.782 121.223 -0.701 0.000 2.201 435 L HA -0.136 4.368 4.340 0.273 0.000 0.212 435 L C 1.643 178.349 176.870 -0.273 0.000 1.105 435 L CA 0.953 55.371 54.840 -0.702 0.000 0.775 435 L CB -0.231 41.446 42.059 -0.638 0.000 0.913 435 L HN 0.259 nan 8.230 nan 0.000 0.440 436 L N -0.743 120.374 121.223 -0.176 0.000 2.611 436 L HA 0.047 4.551 4.340 0.273 0.000 0.229 436 L C 0.659 177.510 176.870 -0.032 0.000 1.137 436 L CA -0.249 54.541 54.840 -0.083 0.000 0.901 436 L CB -0.312 41.706 42.059 -0.067 0.000 1.098 436 L HN -0.012 nan 8.230 nan 0.000 0.456 437 K N 2.115 122.517 120.400 0.003 0.000 2.401 437 K HA 0.364 4.848 4.320 0.273 0.000 0.278 437 K C -0.681 175.906 176.600 -0.022 0.000 1.018 437 K CA 0.484 56.800 56.287 0.049 0.000 0.981 437 K CB 0.366 32.971 32.500 0.174 0.000 0.933 437 K HN 0.048 nan 8.250 nan 0.000 0.477 438 I N 5.189 125.716 120.570 -0.071 0.000 2.571 438 I HA 0.216 4.550 4.170 0.273 0.000 0.286 438 I C -0.792 175.204 176.117 -0.201 0.000 1.134 438 I CA -0.754 60.452 61.300 -0.156 0.000 1.052 438 I CB 1.699 39.613 38.000 -0.143 0.000 1.237 438 I HN 0.623 nan 8.210 nan 0.000 0.435 439 Q N 6.245 125.871 119.800 -0.291 0.000 2.482 439 Q HA 0.445 4.949 4.340 0.273 0.000 0.286 439 Q C -1.976 173.829 176.000 -0.325 0.000 1.007 439 Q CA -0.700 54.919 55.803 -0.308 0.000 0.801 439 Q CB 2.329 30.731 28.738 -0.560 0.000 1.455 439 Q HN 0.382 nan 8.270 nan 0.000 0.398 440 F N 1.512 121.352 119.950 -0.184 0.000 2.495 440 F HA 0.179 4.870 4.527 0.274 0.000 0.365 440 F C 0.886 176.576 175.800 -0.183 0.000 1.090 440 F CA 0.541 58.444 58.000 -0.161 0.000 1.235 440 F CB 1.012 39.930 39.000 -0.137 0.000 1.119 440 F HN 0.407 nan 8.300 nan 0.000 0.562 441 T N 3.697 118.219 114.554 -0.054 0.000 2.872 441 T HA 0.104 4.618 4.350 0.273 0.000 0.292 441 T C 0.463 175.042 174.700 -0.201 0.000 1.036 441 T CA 0.041 62.069 62.100 -0.121 0.000 1.136 441 T CB 0.034 68.838 68.868 -0.108 0.000 1.052 441 T HN 0.829 nan 8.240 nan 0.000 0.512 442 A N 6.270 128.855 122.820 -0.393 0.000 2.616 442 A HA 0.052 4.536 4.320 0.273 0.000 0.242 442 A C -0.346 176.799 177.584 -0.731 0.000 0.987 442 A CA -0.779 50.759 52.037 -0.833 0.000 0.800 442 A CB -0.492 17.688 19.000 -1.366 0.000 0.883 442 A HN 0.679 nan 8.150 nan 0.000 0.496 443 P HA -0.258 nan 4.420 nan 0.000 0.225 443 P C 0.642 177.746 177.300 -0.326 0.000 1.155 443 P CA 1.937 64.723 63.100 -0.522 0.000 0.863 443 P CB -0.290 31.082 31.700 -0.548 0.000 0.774 444 F N -2.147 117.773 119.950 -0.050 0.000 2.753 444 F HA -0.028 4.663 4.527 0.273 0.000 0.299 444 F C 1.186 176.973 175.800 -0.022 0.000 1.265 444 F CA -0.150 57.855 58.000 0.008 0.000 1.453 444 F CB -0.744 38.298 39.000 0.069 0.000 1.118 444 F HN -0.016 nan 8.300 nan 0.000 0.579 445 N N 1.910 120.629 118.700 0.031 0.000 2.461 445 N HA 0.196 5.100 4.740 0.273 0.000 0.284 445 N C -2.799 172.688 175.510 -0.038 0.000 1.049 445 N CA -1.712 51.330 53.050 -0.014 0.000 0.889 445 N CB 2.084 40.536 38.487 -0.057 0.000 1.365 445 N HN -0.170 nan 8.380 nan 0.000 0.499 446 P HA 0.049 nan 4.420 nan 0.000 0.270 446 P C 0.014 177.273 177.300 -0.067 0.000 1.227 446 P CA 0.018 63.089 63.100 -0.047 0.000 0.788 446 P CB 0.639 32.315 31.700 -0.040 0.000 0.926 447 N N 0.777 119.440 118.700 -0.062 0.000 4.978 447 N HA -0.278 4.627 4.740 0.273 0.000 0.303 447 N C -0.314 175.172 175.510 -0.041 0.000 0.902 447 N CA 1.622 54.636 53.050 -0.060 0.000 1.111 447 N CB -1.322 37.131 38.487 -0.057 0.000 0.776 447 N HN 0.661 nan 8.380 nan 0.000 0.578 448 K N -2.515 117.884 120.400 -0.001 0.000 2.612 448 K HA 0.239 4.723 4.320 0.273 0.000 0.199 448 K C 1.086 177.787 176.600 0.170 0.000 1.520 448 K CA 0.263 56.637 56.287 0.145 0.000 1.039 448 K CB 0.739 33.220 32.500 -0.032 0.000 1.286 448 K HN 0.588 nan 8.250 nan 0.000 0.622 449 G N 0.775 109.604 108.800 0.048 0.000 2.744 449 G HA2 0.048 4.172 3.960 0.273 0.000 0.211 449 G HA3 0.048 4.172 3.960 0.273 0.000 0.211 449 G C 0.992 175.889 174.900 -0.005 0.000 1.146 449 G CA 0.369 45.485 45.100 0.027 0.000 0.787 449 G HN 0.185 nan 8.290 nan 0.000 0.534 450 A N 1.040 123.843 122.820 -0.029 0.000 2.543 450 A HA 0.353 4.837 4.320 0.273 0.000 0.258 450 A C 0.718 178.267 177.584 -0.058 0.000 1.391 450 A CA 0.197 52.202 52.037 -0.055 0.000 1.066 450 A CB -0.615 18.325 19.000 -0.100 0.000 0.972 450 A HN 0.297 nan 8.150 nan 0.000 0.560 451 D N 0.509 120.881 120.400 -0.046 0.000 2.890 451 D HA -0.149 4.655 4.640 0.273 0.000 0.226 451 D C 0.327 176.565 176.300 -0.103 0.000 1.207 451 D CA 1.120 55.073 54.000 -0.078 0.000 0.764 451 D CB -0.934 39.822 40.800 -0.074 0.000 0.948 451 D HN 0.588 nan 8.370 nan 0.000 0.404 452 S N 0.940 116.582 115.700 -0.097 0.000 2.519 452 S HA 0.357 4.991 4.470 0.273 0.000 0.245 452 S C 0.939 175.412 174.600 -0.211 0.000 1.152 452 S CA -0.847 57.290 58.200 -0.106 0.000 1.175 452 S CB -0.448 62.734 63.200 -0.030 0.000 0.829 452 S HN 0.455 nan 8.310 nan 0.000 0.472 453 I N -0.458 119.923 120.570 -0.315 0.000 2.354 453 I HA 0.704 5.038 4.170 0.273 0.000 0.292 453 I C -0.083 175.848 176.117 -0.311 0.000 0.989 453 I CA -1.459 59.574 61.300 -0.445 0.000 1.188 453 I CB 1.654 39.328 38.000 -0.543 0.000 1.342 453 I HN 0.061 nan 8.210 nan 0.000 0.457 454 V N 4.627 124.361 119.914 -0.300 0.000 2.465 454 V HA 0.739 5.023 4.120 0.273 0.000 0.279 454 V C -0.190 175.667 176.094 -0.395 0.000 1.045 454 V CA 0.002 62.119 62.300 -0.305 0.000 0.938 454 V CB 0.839 32.527 31.823 -0.224 0.000 0.986 454 V HN 1.120 nan 8.190 nan 0.000 0.467 455 K N 4.081 124.153 120.400 -0.546 0.000 2.580 455 K HA 0.708 5.192 4.320 0.273 0.000 0.288 455 K C -1.772 174.348 176.600 -0.800 0.000 1.041 455 K CA -0.953 55.002 56.287 -0.553 0.000 0.855 455 K CB 1.445 33.782 32.500 -0.270 0.000 1.543 455 K HN 0.467 nan 8.250 nan 0.000 0.388 456 F N 0.320 120.184 119.950 -0.144 0.000 2.599 456 F HA 0.351 5.042 4.527 0.273 0.000 0.311 456 F C -0.253 175.489 175.800 -0.097 0.000 1.076 456 F CA -0.759 57.166 58.000 -0.126 0.000 0.937 456 F CB 1.766 40.630 39.000 -0.227 0.000 1.282 456 F HN 0.512 nan 8.300 nan 0.000 0.460 457 D N -0.367 120.136 120.400 0.172 0.000 2.346 457 D HA 0.118 4.922 4.640 0.273 0.000 0.249 457 D C 1.349 177.646 176.300 -0.004 0.000 1.308 457 D CA 0.491 54.558 54.000 0.111 0.000 0.987 457 D CB 0.435 41.398 40.800 0.271 0.000 1.114 457 D HN 0.686 nan 8.370 nan 0.000 0.529 458 T N -2.434 112.011 114.554 -0.181 0.000 3.055 458 T HA -0.036 4.478 4.350 0.273 0.000 0.265 458 T C 1.307 175.758 174.700 -0.414 0.000 1.111 458 T CA 0.691 62.573 62.100 -0.364 0.000 1.118 458 T CB -0.343 68.189 68.868 -0.559 0.000 0.909 458 T HN 0.271 nan 8.240 nan 0.000 0.501 459 F N 1.346 121.337 119.950 0.069 0.000 2.727 459 F HA 0.484 5.177 4.527 0.276 0.000 0.302 459 F C 1.950 177.832 175.800 0.136 0.000 1.097 459 F CA -0.158 57.904 58.000 0.103 0.000 1.330 459 F CB -0.016 39.048 39.000 0.107 0.000 1.084 459 F HN 0.331 nan 8.300 nan 0.000 0.578 460 G N 0.472 109.401 108.800 0.215 0.000 2.136 460 G HA2 -0.227 3.897 3.960 0.273 0.000 0.242 460 G HA3 -0.227 3.897 3.960 0.273 0.000 0.242 460 G C -0.286 174.794 174.900 0.299 0.000 0.989 460 G CA -0.089 45.095 45.100 0.140 0.000 0.682 460 G HN 0.269 nan 8.290 nan 0.000 0.522 461 D N -0.079 120.528 120.400 0.344 0.000 2.387 461 D HA 0.609 5.413 4.640 0.273 0.000 0.255 461 D C 1.058 177.503 176.300 0.242 0.000 1.081 461 D CA 0.589 54.778 54.000 0.314 0.000 0.994 461 D CB 1.131 42.120 40.800 0.315 0.000 1.127 461 D HN 0.361 nan 8.370 nan 0.000 0.513 462 G N -0.418 108.477 108.800 0.159 0.000 2.557 462 G HA2 0.436 4.560 3.960 0.273 0.000 0.302 462 G HA3 0.436 4.560 3.960 0.273 0.000 0.302 462 G C -0.075 174.849 174.900 0.041 0.000 1.311 462 G CA -0.564 44.566 45.100 0.050 0.000 1.030 462 G HN 0.186 nan 8.290 nan 0.000 0.509 463 M N 0.995 120.590 119.600 -0.009 0.000 2.200 463 M HA 0.237 4.882 4.480 0.273 0.000 0.355 463 M C 1.042 177.284 176.300 -0.096 0.000 1.283 463 M CA -0.830 54.442 55.300 -0.047 0.000 1.124 463 M CB 0.594 33.165 32.600 -0.049 0.000 1.625 463 M HN 0.489 nan 8.290 nan 0.000 0.463 464 G N 5.299 113.991 108.800 -0.181 0.000 2.916 464 G HA2 0.277 4.401 3.960 0.273 0.000 0.280 464 G HA3 0.277 4.401 3.960 0.273 0.000 0.280 464 G C 0.061 174.961 174.900 0.001 0.000 0.758 464 G CA -0.473 44.538 45.100 -0.149 0.000 1.993 464 G HN 0.461 nan 8.290 nan 0.000 0.564 465 R N 1.341 121.707 120.500 -0.223 0.000 2.534 465 R HA 0.494 4.999 4.340 0.273 0.000 0.301 465 R C -1.361 174.798 176.300 -0.235 0.000 0.961 465 R CA -0.834 55.249 56.100 -0.028 0.000 0.871 465 R CB 1.468 31.773 30.300 0.010 0.000 1.170 465 R HN 0.393 nan 8.270 nan 0.000 0.446 466 Y N 0.142 120.633 120.300 0.319 0.000 2.605 466 Y HA 0.458 5.179 4.550 0.284 0.000 0.343 466 Y C 0.255 176.309 175.900 0.256 0.000 1.036 466 Y CA -1.133 57.127 58.100 0.266 0.000 1.065 466 Y CB 1.748 40.346 38.460 0.229 0.000 1.288 466 Y HN 0.353 nan 8.280 nan 0.000 0.481 467 N N -0.128 118.814 118.700 0.403 0.000 2.319 467 N HA 0.630 5.534 4.740 0.273 0.000 0.305 467 N C -1.552 174.088 175.510 0.217 0.000 1.103 467 N CA -0.600 52.591 53.050 0.236 0.000 0.815 467 N CB 2.356 40.941 38.487 0.163 0.000 1.288 467 N HN 0.313 nan 8.380 nan 0.000 0.493 468 V N 2.312 122.211 119.914 -0.025 0.000 2.483 468 V HA 0.570 4.854 4.120 0.273 0.000 0.295 468 V C -0.614 175.344 176.094 -0.226 0.000 1.035 468 V CA -0.504 61.805 62.300 0.015 0.000 0.896 468 V CB 0.492 32.320 31.823 0.008 0.000 0.986 468 V HN 0.429 nan 8.190 nan 0.000 0.447 469 F N 2.091 122.040 119.950 -0.002 0.000 2.598 469 F HA 0.528 5.217 4.527 0.270 0.000 0.327 469 F C 0.235 176.031 175.800 -0.006 0.000 1.057 469 F CA -0.857 57.154 58.000 0.017 0.000 0.957 469 F CB 1.830 40.864 39.000 0.057 0.000 1.278 469 F HN 0.455 nan 8.300 nan 0.000 0.484 470 N N 1.260 120.055 118.700 0.158 0.000 2.352 470 N HA 0.419 5.323 4.740 0.273 0.000 0.291 470 N C -1.940 173.531 175.510 -0.065 0.000 1.040 470 N CA -0.703 52.325 53.050 -0.036 0.000 0.864 470 N CB 1.561 39.931 38.487 -0.195 0.000 1.440 470 N HN 0.555 nan 8.380 nan 0.000 0.483 471 L N 3.494 124.613 121.223 -0.173 0.000 2.342 471 L HA 0.273 4.777 4.340 0.273 0.000 0.285 471 L C -0.176 176.491 176.870 -0.339 0.000 1.095 471 L CA 0.471 55.096 54.840 -0.359 0.000 0.843 471 L CB 0.231 42.097 42.059 -0.322 0.000 1.201 471 L HN 0.597 nan 8.230 nan 0.000 0.445 472 Q N 2.881 122.530 119.800 -0.252 0.000 2.527 472 Q HA 0.408 4.912 4.340 0.273 0.000 0.220 472 Q C -0.327 175.716 176.000 0.071 0.000 1.014 472 Q CA -0.676 55.028 55.803 -0.165 0.000 0.978 472 Q CB 1.425 30.024 28.738 -0.232 0.000 1.245 472 Q HN 0.618 nan 8.270 nan 0.000 0.513 473 Q N -0.065 119.864 119.800 0.215 0.000 1.842 473 Q HA -0.030 4.474 4.340 0.273 0.000 0.180 473 Q C 1.075 177.185 176.000 0.184 0.000 0.751 473 Q CA 0.968 56.916 55.803 0.242 0.000 0.861 473 Q CB 0.350 29.308 28.738 0.366 0.000 1.223 473 Q HN 0.948 nan 8.270 nan 0.000 0.401 474 T N -1.158 113.513 114.554 0.196 0.000 2.634 474 T HA -0.251 4.263 4.350 0.273 0.000 0.256 474 T C 1.366 176.127 174.700 0.102 0.000 1.131 474 T CA 2.170 64.371 62.100 0.168 0.000 1.149 474 T CB -1.279 67.680 68.868 0.151 0.000 0.849 474 T HN 0.398 nan 8.240 nan 0.000 0.457 475 G N 0.291 109.130 108.800 0.066 0.000 3.375 475 G HA2 0.440 4.564 3.960 0.273 0.000 0.247 475 G HA3 0.440 4.564 3.960 0.273 0.000 0.247 475 G C 1.244 176.164 174.900 0.034 0.000 1.343 475 G CA -0.032 45.092 45.100 0.040 0.000 1.368 475 G HN 1.478 nan 8.290 nan 0.000 0.549 476 G N -0.052 108.781 108.800 0.056 0.000 2.480 476 G HA2 -0.341 3.783 3.960 0.273 0.000 0.246 476 G HA3 -0.341 3.783 3.960 0.273 0.000 0.246 476 G C 0.682 175.618 174.900 0.061 0.000 1.073 476 G CA 0.870 46.002 45.100 0.053 0.000 0.643 476 G HN 0.792 nan 8.290 nan 0.000 0.525 477 K N 0.663 121.072 120.400 0.016 0.000 2.123 477 K HA 0.574 5.058 4.320 0.273 0.000 0.259 477 K C 0.220 176.797 176.600 -0.037 0.000 0.960 477 K CA -0.993 55.252 56.287 -0.071 0.000 0.872 477 K CB 0.681 33.078 32.500 -0.171 0.000 1.079 477 K HN 0.398 nan 8.250 nan 0.000 0.440 478 Y N 0.153 120.474 120.300 0.036 0.000 2.319 478 Y HA 0.511 5.225 4.550 0.273 0.000 0.328 478 Y C -0.480 175.397 175.900 -0.039 0.000 1.133 478 Y CA -0.576 57.529 58.100 0.009 0.000 1.265 478 Y CB 1.151 39.621 38.460 0.017 0.000 1.218 478 Y HN 0.331 nan 8.280 nan 0.000 0.508 479 S N 1.265 116.971 115.700 0.010 0.000 2.615 479 S HA 0.448 5.082 4.470 0.273 0.000 0.269 479 S C -1.851 172.672 174.600 -0.129 0.000 1.161 479 S CA -1.071 57.111 58.200 -0.029 0.000 0.817 479 S CB 0.828 64.024 63.200 -0.006 0.000 1.131 479 S HN 0.565 nan 8.310 nan 0.000 0.467 480 Y N 1.118 121.476 120.300 0.096 0.000 2.342 480 Y HA 0.697 5.409 4.550 0.270 0.000 0.334 480 Y C -0.237 175.763 175.900 0.166 0.000 1.067 480 Y CA -0.703 57.478 58.100 0.134 0.000 1.128 480 Y CB 1.084 39.623 38.460 0.131 0.000 1.200 480 Y HN 0.448 nan 8.280 nan 0.000 0.464 481 L N 4.212 125.583 121.223 0.247 0.000 2.362 481 L HA 0.474 4.978 4.340 0.273 0.000 0.275 481 L C -0.567 176.279 176.870 -0.039 0.000 0.998 481 L CA -1.023 53.865 54.840 0.081 0.000 0.820 481 L CB 1.415 43.429 42.059 -0.076 0.000 1.270 481 L HN 0.552 nan 8.230 nan 0.000 0.415 482 K N 3.642 123.916 120.400 -0.210 0.000 2.416 482 K HA 0.319 4.803 4.320 0.273 0.000 0.283 482 K C 0.243 176.671 176.600 -0.286 0.000 1.037 482 K CA 0.312 56.269 56.287 -0.550 0.000 0.995 482 K CB 0.620 32.819 32.500 -0.502 0.000 0.938 482 K HN 0.655 nan 8.250 nan 0.000 0.475 483 V N 0.647 120.401 119.914 -0.267 0.000 3.252 483 V HA 0.517 4.801 4.120 0.273 0.000 0.320 483 V C 0.259 176.288 176.094 -0.108 0.000 1.459 483 V CA 0.316 62.527 62.300 -0.148 0.000 1.095 483 V CB 0.054 31.796 31.823 -0.135 0.000 0.997 483 V HN 0.887 nan 8.190 nan 0.000 0.469 484 G N 0.021 108.752 108.800 -0.114 0.000 2.323 484 G HA2 0.541 4.665 3.960 0.273 0.000 0.291 484 G HA3 0.541 4.665 3.960 0.273 0.000 0.291 484 G C -1.309 173.623 174.900 0.054 0.000 1.278 484 G CA -0.000 45.068 45.100 -0.053 0.000 0.860 484 G HN 1.357 nan 8.290 nan 0.000 0.504 485 H N -2.567 116.493 119.070 -0.017 0.000 2.969 485 H HA 0.500 5.222 4.556 0.277 0.000 0.304 485 H C -2.440 172.997 175.328 0.182 0.000 1.400 485 H CA -1.107 54.984 56.048 0.072 0.000 1.182 485 H CB 1.116 30.892 29.762 0.024 0.000 1.865 485 H HN 0.957 nan 8.280 nan 0.000 0.512 486 W N 1.344 122.738 121.300 0.157 0.000 2.781 486 W HA 0.669 5.496 4.660 0.277 0.000 0.333 486 W C -0.812 175.838 176.519 0.218 0.000 1.047 486 W CA 0.230 57.644 57.345 0.114 0.000 1.236 486 W CB 1.863 31.395 29.460 0.120 0.000 1.394 486 W HN 0.896 nan 8.180 nan 0.000 0.466 487 A N 3.032 125.643 122.820 -0.348 0.000 2.066 487 A HA 0.271 4.755 4.320 0.273 0.000 0.198 487 A C 1.013 178.142 177.584 -0.758 0.000 1.405 487 A CA 0.920 52.782 52.037 -0.292 0.000 0.973 487 A CB 0.520 19.449 19.000 -0.118 0.000 1.026 487 A HN 0.685 nan 8.150 nan 0.000 0.474 488 E N -1.644 117.784 120.200 -1.287 0.000 2.145 488 E HA 0.028 4.542 4.350 0.273 0.000 0.199 488 E C -0.380 175.657 176.600 -0.939 0.000 1.006 488 E CA 0.833 56.611 56.400 -1.036 0.000 1.418 488 E CB 0.628 30.088 29.700 -0.400 0.000 3.464 488 E HN 0.497 nan 8.360 nan 0.000 1.000 489 T N -0.593 113.419 114.554 -0.904 0.000 2.909 489 T HA 0.568 5.082 4.350 0.273 0.000 0.299 489 T C -0.511 173.872 174.700 -0.528 0.000 1.073 489 T CA -0.873 60.941 62.100 -0.478 0.000 0.999 489 T CB 2.070 70.791 68.868 -0.246 0.000 1.098 489 T HN 0.075 nan 8.240 nan 0.000 0.477 490 L N 1.586 122.727 121.223 -0.137 0.000 2.464 490 L HA 0.715 5.219 4.340 0.273 0.000 0.264 490 L C 0.129 176.845 176.870 -0.256 0.000 1.199 490 L CA 0.794 55.619 54.840 -0.025 0.000 0.818 490 L CB 1.175 43.263 42.059 0.048 0.000 1.102 490 L HN 1.028 nan 8.230 nan 0.000 0.473 491 S N 4.930 120.421 115.700 -0.348 0.000 2.584 491 S HA 0.735 5.369 4.470 0.273 0.000 0.280 491 S C -1.520 172.842 174.600 -0.398 0.000 1.162 491 S CA -0.588 57.346 58.200 -0.443 0.000 0.951 491 S CB 0.253 63.059 63.200 -0.657 0.000 1.108 491 S HN 1.004 nan 8.310 nan 0.000 0.464 492 L N 1.913 122.952 121.223 -0.306 0.000 2.643 492 L HA 0.620 5.124 4.340 0.273 0.000 0.256 492 L C -1.623 175.173 176.870 -0.123 0.000 0.931 492 L CA -0.965 53.759 54.840 -0.192 0.000 0.895 492 L CB 1.900 43.851 42.059 -0.180 0.000 1.430 492 L HN 0.611 nan 8.230 nan 0.000 0.419 493 D N 2.658 123.032 120.400 -0.042 0.000 2.411 493 D HA 0.182 4.987 4.640 0.273 0.000 0.225 493 D C 1.008 177.348 176.300 0.067 0.000 1.156 493 D CA -0.515 53.493 54.000 0.014 0.000 0.874 493 D CB 2.074 42.885 40.800 0.018 0.000 1.034 493 D HN 0.449 nan 8.370 nan 0.000 0.502 494 V N 2.376 122.381 119.914 0.151 0.000 2.546 494 V HA -0.276 4.008 4.120 0.273 0.000 0.254 494 V C 1.769 177.994 176.094 0.220 0.000 1.076 494 V CA 1.662 64.136 62.300 0.290 0.000 1.087 494 V CB -0.436 31.682 31.823 0.492 0.000 0.674 494 V HN 0.550 nan 8.190 nan 0.000 0.470 495 D N 0.768 121.264 120.400 0.160 0.000 2.178 495 D HA -0.104 4.700 4.640 0.273 0.000 0.201 495 D C 2.285 178.653 176.300 0.113 0.000 0.980 495 D CA 1.785 55.866 54.000 0.136 0.000 0.842 495 D CB -0.078 40.785 40.800 0.106 0.000 0.948 495 D HN 0.668 nan 8.370 nan 0.000 0.472 496 S N -0.161 115.584 115.700 0.075 0.000 2.593 496 S HA 0.077 4.711 4.470 0.273 0.000 0.217 496 S C 1.039 175.658 174.600 0.031 0.000 0.966 496 S CA -0.265 57.970 58.200 0.060 0.000 0.914 496 S CB -0.057 63.145 63.200 0.002 0.000 0.776 496 S HN 0.109 nan 8.310 nan 0.000 0.523 497 I N 2.959 123.508 120.570 -0.034 0.000 2.441 497 I HA 0.205 4.540 4.170 0.273 0.000 0.287 497 I C -0.290 175.727 176.117 -0.167 0.000 1.049 497 I CA -0.404 60.734 61.300 -0.269 0.000 1.381 497 I CB 0.394 37.999 38.000 -0.657 0.000 1.409 497 I HN 0.141 nan 8.210 nan 0.000 0.523 498 H N 5.185 123.993 119.070 -0.437 0.000 2.623 498 H HA 0.272 4.991 4.556 0.272 0.000 0.299 498 H C -0.754 174.380 175.328 -0.323 0.000 1.052 498 H CA -0.984 54.912 56.048 -0.253 0.000 1.231 498 H CB 0.295 29.968 29.762 -0.148 0.000 1.389 498 H HN 0.430 nan 8.280 nan 0.000 0.469 499 W N 1.156 122.511 121.300 0.092 0.000 2.089 499 W HA 0.328 5.151 4.660 0.271 0.000 0.362 499 W C 0.842 177.456 176.519 0.158 0.000 1.362 499 W CA -0.685 56.696 57.345 0.059 0.000 1.460 499 W CB 0.555 30.044 29.460 0.048 0.000 1.204 499 W HN 0.319 nan 8.180 nan 0.000 0.657 500 S N 1.033 117.000 115.700 0.444 0.000 2.499 500 S HA 0.451 5.085 4.470 0.273 0.000 0.275 500 S C 0.609 175.376 174.600 0.278 0.000 1.257 500 S CA 0.400 58.842 58.200 0.402 0.000 1.050 500 S CB 0.066 63.415 63.200 0.249 0.000 0.937 500 S HN 1.009 nan 8.310 nan 0.000 0.490 501 R N 3.837 124.483 120.500 0.242 0.000 3.407 501 R HA -0.160 4.344 4.340 0.273 0.000 0.277 501 R C 0.379 176.760 176.300 0.134 0.000 1.119 501 R CA 1.056 57.230 56.100 0.124 0.000 0.750 501 R CB -3.371 26.965 30.300 0.060 0.000 1.258 501 R HN 1.007 nan 8.270 nan 0.000 0.432 502 N N -1.569 117.253 118.700 0.204 0.000 2.608 502 N HA -0.173 4.731 4.740 0.273 0.000 0.246 502 N C -0.093 175.514 175.510 0.161 0.000 1.162 502 N CA 1.896 55.059 53.050 0.187 0.000 0.736 502 N CB -0.653 37.895 38.487 0.102 0.000 1.078 502 N HN 1.387 nan 8.380 nan 0.000 0.554 503 S N -0.437 115.347 115.700 0.140 0.000 2.575 503 S HA 0.319 4.953 4.470 0.273 0.000 0.278 503 S C -0.340 174.139 174.600 -0.202 0.000 1.139 503 S CA -0.671 57.537 58.200 0.013 0.000 0.954 503 S CB 2.018 65.209 63.200 -0.015 0.000 1.054 503 S HN 0.126 nan 8.310 nan 0.000 0.483 504 V N 7.378 127.002 119.914 -0.483 0.000 2.441 504 V HA 0.255 4.539 4.120 0.273 0.000 0.279 504 V C -2.224 173.493 176.094 -0.628 0.000 0.990 504 V CA -0.938 60.650 62.300 -1.186 0.000 1.116 504 V CB -0.337 30.985 31.823 -0.835 0.000 0.977 504 V HN 0.795 nan 8.190 nan 0.000 0.470 505 P HA 0.034 nan 4.420 nan 0.000 0.268 505 P C -0.524 176.789 177.300 0.020 0.000 1.189 505 P CA 0.616 63.588 63.100 -0.213 0.000 0.771 505 P CB 0.189 31.720 31.700 -0.282 0.000 0.822 506 T N 1.429 115.991 114.554 0.014 0.000 2.809 506 T HA 0.410 4.924 4.350 0.273 0.000 0.284 506 T C -0.318 174.439 174.700 0.096 0.000 0.992 506 T CA -0.330 61.837 62.100 0.112 0.000 0.957 506 T CB 0.605 69.509 68.868 0.061 0.000 0.942 506 T HN 0.143 nan 8.240 nan 0.000 0.439 507 S N 3.817 119.651 115.700 0.222 0.000 2.279 507 S HA 0.371 5.005 4.470 0.273 0.000 0.176 507 S C -0.751 174.025 174.600 0.292 0.000 1.554 507 S CA -0.581 57.715 58.200 0.160 0.000 1.242 507 S CB 0.087 63.257 63.200 -0.049 0.000 1.163 507 S HN 0.679 nan 8.310 nan 0.000 0.449 508 Q N 0.797 120.740 119.800 0.239 0.000 2.433 508 Q HA 0.379 4.883 4.340 0.273 0.000 0.279 508 Q C 0.737 176.656 176.000 -0.135 0.000 1.105 508 Q CA -0.853 55.074 55.803 0.207 0.000 0.815 508 Q CB 1.409 30.340 28.738 0.322 0.000 1.403 508 Q HN 0.549 nan 8.270 nan 0.000 0.435 509 c N 0.773 119.079 118.600 -0.490 0.000 2.413 509 c HA -0.036 4.698 4.570 0.273 0.000 0.277 509 c C 0.893 174.405 174.090 -0.962 0.000 1.228 509 c CA 0.864 56.448 56.329 -1.242 0.000 1.731 509 c CB -0.213 41.753 42.510 -0.906 0.000 2.042 509 c HN 0.744 nan 8.230 nan 0.000 0.468 510 S N 0.636 115.646 115.700 -1.151 0.000 2.593 510 S HA 0.437 5.071 4.470 0.273 0.000 0.297 510 S C -0.940 173.228 174.600 -0.720 0.000 1.112 510 S CA -0.483 57.052 58.200 -1.108 0.000 1.043 510 S CB 1.363 63.554 63.200 -1.682 0.000 1.054 510 S HN 0.502 nan 8.310 nan 0.000 0.516 511 D N 3.190 123.369 120.400 -0.368 0.000 2.423 511 D HA 0.216 5.021 4.640 0.273 0.000 0.238 511 D C -2.034 174.340 176.300 0.122 0.000 1.142 511 D CA -0.479 53.462 54.000 -0.097 0.000 0.884 511 D CB 0.104 40.862 40.800 -0.070 0.000 1.199 511 D HN 0.209 nan 8.370 nan 0.000 0.438 512 P HA 0.049 nan 4.420 nan 0.000 0.271 512 P C -0.414 176.997 177.300 0.184 0.000 1.218 512 P CA -0.463 62.800 63.100 0.272 0.000 0.780 512 P CB 0.540 32.327 31.700 0.144 0.000 0.901 513 c N 2.069 120.770 118.600 0.168 0.000 2.652 513 c HA 0.399 5.133 4.570 0.273 0.000 0.412 513 c C 1.442 175.546 174.090 0.023 0.000 1.294 513 c CA -0.209 56.172 56.329 0.086 0.000 2.127 513 c CB -0.223 42.305 42.510 0.029 0.000 2.691 513 c HN 0.656 nan 8.230 nan 0.000 0.615 514 A N 5.658 128.487 122.820 0.014 0.000 2.462 514 A HA 0.368 4.852 4.320 0.273 0.000 0.243 514 A C -0.602 176.969 177.584 -0.021 0.000 1.076 514 A CA -0.578 51.458 52.037 -0.002 0.000 0.773 514 A CB -0.026 18.973 19.000 -0.002 0.000 1.010 514 A HN 0.788 nan 8.150 nan 0.000 0.493 515 P HA -0.156 nan 4.420 nan 0.000 0.210 515 P C 0.881 178.161 177.300 -0.033 0.000 1.192 515 P CA 1.011 64.090 63.100 -0.035 0.000 0.913 515 P CB -0.166 31.518 31.700 -0.026 0.000 0.774 516 N N 0.747 119.436 118.700 -0.019 0.000 2.323 516 N HA -0.214 4.690 4.740 0.273 0.000 0.199 516 N C 0.458 175.951 175.510 -0.028 0.000 0.986 516 N CA 2.051 55.093 53.050 -0.013 0.000 0.912 516 N CB -0.102 38.384 38.487 -0.003 0.000 0.984 516 N HN 0.462 nan 8.380 nan 0.000 0.461 517 E N -2.860 117.315 120.200 -0.041 0.000 2.228 517 E HA 0.153 4.667 4.350 0.273 0.000 0.170 517 E C -0.106 176.453 176.600 -0.069 0.000 0.895 517 E CA 0.006 56.368 56.400 -0.062 0.000 1.342 517 E CB -0.599 29.064 29.700 -0.060 0.000 2.091 517 E HN 0.079 nan 8.360 nan 0.000 0.754 518 M N 2.071 121.639 119.600 -0.054 0.000 2.249 518 M HA 0.417 5.061 4.480 0.273 0.000 0.351 518 M C 0.040 176.299 176.300 -0.069 0.000 1.180 518 M CA -0.392 54.881 55.300 -0.046 0.000 1.127 518 M CB 1.190 33.782 32.600 -0.014 0.000 1.546 518 M HN 0.017 nan 8.290 nan 0.000 0.461 519 K N 1.658 122.022 120.400 -0.059 0.000 2.164 519 K HA 0.365 4.849 4.320 0.273 0.000 0.258 519 K C -0.686 175.891 176.600 -0.038 0.000 0.951 519 K CA -0.842 55.399 56.287 -0.076 0.000 0.844 519 K CB 1.583 34.046 32.500 -0.061 0.000 1.099 519 K HN 0.537 nan 8.250 nan 0.000 0.435 520 N N 3.764 122.406 118.700 -0.097 0.000 2.470 520 N HA 0.076 4.980 4.740 0.273 0.000 0.268 520 N C -0.991 174.582 175.510 0.104 0.000 1.136 520 N CA 0.106 53.103 53.050 -0.089 0.000 0.961 520 N CB 0.487 38.768 38.487 -0.343 0.000 1.067 520 N HN 0.560 nan 8.380 nan 0.000 0.468 521 M N 3.164 122.857 119.600 0.154 0.000 2.142 521 M HA 0.198 4.842 4.480 0.273 0.000 0.299 521 M C -0.658 175.761 176.300 0.197 0.000 0.960 521 M CA -0.670 54.721 55.300 0.151 0.000 0.920 521 M CB 1.699 34.366 32.600 0.111 0.000 1.541 521 M HN 0.324 nan 8.290 nan 0.000 0.429 522 Q N 4.451 124.322 119.800 0.120 0.000 2.314 522 Q HA 0.356 4.860 4.340 0.273 0.000 0.257 522 Q C -1.602 174.441 176.000 0.072 0.000 0.975 522 Q CA -1.199 54.675 55.803 0.118 0.000 0.933 522 Q CB 1.184 29.939 28.738 0.028 0.000 1.195 522 Q HN 0.495 nan 8.270 nan 0.000 0.426 523 P HA 0.028 nan 4.420 nan 0.000 0.224 523 P C 0.649 177.965 177.300 0.027 0.000 1.190 523 P CA 0.433 63.560 63.100 0.045 0.000 0.644 523 P CB 0.221 31.944 31.700 0.039 0.000 0.895 524 G N -0.470 108.344 108.800 0.023 0.000 2.510 524 G HA2 -0.005 4.119 3.960 0.273 0.000 0.212 524 G HA3 -0.005 4.119 3.960 0.273 0.000 0.212 524 G C 0.638 175.550 174.900 0.020 0.000 1.151 524 G CA 0.225 45.334 45.100 0.015 0.000 0.817 524 G HN 0.577 nan 8.290 nan 0.000 0.534 525 D N 0.252 120.671 120.400 0.032 0.000 2.478 525 D HA 0.204 5.008 4.640 0.273 0.000 0.274 525 D C 0.910 177.243 176.300 0.055 0.000 1.234 525 D CA -0.065 53.960 54.000 0.040 0.000 1.069 525 D CB 1.344 42.173 40.800 0.047 0.000 1.113 525 D HN 0.302 nan 8.370 nan 0.000 0.571 526 V N -3.680 116.274 119.914 0.067 0.000 2.988 526 V HA 0.250 4.534 4.120 0.273 0.000 0.356 526 V C 0.655 176.830 176.094 0.134 0.000 1.380 526 V CA -0.541 61.807 62.300 0.080 0.000 1.184 526 V CB -0.766 31.085 31.823 0.048 0.000 1.204 526 V HN 0.648 nan 8.190 nan 0.000 0.530 527 c N -1.288 117.404 118.600 0.153 0.000 3.054 527 c HA 0.405 5.139 4.570 0.273 0.000 0.527 527 c C 1.154 175.343 174.090 0.165 0.000 1.347 527 c CA -0.007 56.435 56.329 0.189 0.000 2.453 527 c CB 0.142 42.754 42.510 0.170 0.000 3.406 527 c HN 0.652 nan 8.230 nan 0.000 0.562 528 c N 1.149 119.791 118.600 0.070 0.000 2.358 528 c HA 0.813 5.548 4.570 0.273 0.000 0.354 528 c C -0.512 173.650 174.090 0.119 0.000 1.183 528 c CA -0.473 55.787 56.329 -0.116 0.000 2.150 528 c CB 0.005 42.404 42.510 -0.184 0.000 2.361 528 c HN 0.800 nan 8.230 nan 0.000 0.535 529 W N 0.701 121.978 121.300 -0.039 0.000 3.005 529 W HA 0.777 5.587 4.660 0.249 0.000 0.343 529 W C -1.640 174.866 176.519 -0.021 0.000 1.243 529 W CA -1.304 56.033 57.345 -0.014 0.000 1.186 529 W CB 0.005 29.475 29.460 0.017 0.000 1.453 529 W HN 0.766 nan 8.180 nan 0.000 0.575 530 I N 0.036 120.777 120.570 0.285 0.000 2.646 530 I HA 0.775 5.109 4.170 0.273 0.000 0.299 530 I C -0.940 175.331 176.117 0.257 0.000 1.036 530 I CA -1.032 60.366 61.300 0.163 0.000 1.074 530 I CB 1.855 39.901 38.000 0.076 0.000 1.258 530 I HN 0.481 nan 8.210 nan 0.000 0.430 531 c N 6.138 124.844 118.600 0.176 0.000 2.255 531 c HA 0.563 5.297 4.570 0.273 0.000 0.326 531 c C 0.146 174.272 174.090 0.059 0.000 1.258 531 c CA -0.497 55.913 56.329 0.135 0.000 1.676 531 c CB 0.053 42.641 42.510 0.129 0.000 2.314 531 c HN 0.444 nan 8.230 nan 0.000 0.509 532 I N 6.686 127.277 120.570 0.035 0.000 2.307 532 I HA 0.291 4.625 4.170 0.273 0.000 0.289 532 I C -1.870 174.233 176.117 -0.023 0.000 1.021 532 I CA -2.895 58.407 61.300 0.004 0.000 1.224 532 I CB 0.841 38.841 38.000 -0.001 0.000 1.376 532 I HN 0.353 nan 8.210 nan 0.000 0.470 533 P HA 0.103 nan 4.420 nan 0.000 0.269 533 P C -0.317 176.936 177.300 -0.078 0.000 1.209 533 P CA -0.114 62.958 63.100 -0.047 0.000 0.776 533 P CB 0.877 32.556 31.700 -0.035 0.000 0.876 534 c N 2.095 120.628 118.600 -0.111 0.000 2.347 534 c HA 0.308 5.042 4.570 0.273 0.000 0.366 534 c C 0.843 174.793 174.090 -0.233 0.000 1.241 534 c CA -0.597 55.630 56.329 -0.171 0.000 2.360 534 c CB 0.100 42.495 42.510 -0.193 0.000 2.290 534 c HN 0.531 nan 8.230 nan 0.000 0.587 535 E N 2.596 122.570 120.200 -0.376 0.000 2.398 535 E HA 0.073 4.587 4.350 0.273 0.000 0.263 535 E C -1.387 174.860 176.600 -0.588 0.000 1.046 535 E CA -1.458 54.603 56.400 -0.566 0.000 0.908 535 E CB 0.086 29.107 29.700 -1.132 0.000 0.963 535 E HN 0.445 nan 8.360 nan 0.000 0.431 536 P HA -0.175 nan 4.420 nan 0.000 0.222 536 P C 0.629 177.516 177.300 -0.690 0.000 1.142 536 P CA 1.420 64.366 63.100 -0.257 0.000 0.788 536 P CB -0.138 31.629 31.700 0.112 0.000 0.767 537 Y N -1.573 118.368 120.300 -0.600 0.000 2.524 537 Y HA 0.514 5.228 4.550 0.274 0.000 0.266 537 Y C 0.268 175.885 175.900 -0.471 0.000 1.180 537 Y CA -1.325 56.238 58.100 -0.895 0.000 1.244 537 Y CB -0.624 37.590 38.460 -0.410 0.000 1.125 537 Y HN -0.125 nan 8.280 nan 0.000 0.524 538 E N 1.061 120.957 120.200 -0.507 0.000 2.227 538 E HA 0.354 4.868 4.350 0.273 0.000 0.268 538 E C -1.350 175.160 176.600 -0.150 0.000 0.907 538 E CA -1.285 54.964 56.400 -0.251 0.000 0.786 538 E CB 1.916 31.422 29.700 -0.325 0.000 1.191 538 E HN 0.414 nan 8.360 nan 0.000 0.411 539 Y N -0.527 119.659 120.300 -0.191 0.000 2.650 539 Y HA 0.611 5.325 4.550 0.274 0.000 0.331 539 Y C -1.017 174.816 175.900 -0.111 0.000 1.082 539 Y CA -1.528 56.483 58.100 -0.148 0.000 1.171 539 Y CB 0.598 38.990 38.460 -0.114 0.000 1.326 539 Y HN 0.238 nan 8.280 nan 0.000 0.513 540 L N 2.645 123.740 121.223 -0.214 0.000 2.288 540 L HA 0.268 4.772 4.340 0.273 0.000 0.283 540 L C 0.718 177.369 176.870 -0.366 0.000 1.072 540 L CA -0.256 54.399 54.840 -0.308 0.000 0.862 540 L CB 0.784 42.753 42.059 -0.149 0.000 1.245 540 L HN 0.870 nan 8.230 nan 0.000 0.432 541 V N 1.471 121.002 119.914 -0.639 0.000 2.490 541 V HA -0.147 4.137 4.120 0.273 0.000 0.250 541 V C 0.468 176.496 176.094 -0.111 0.000 1.061 541 V CA 1.698 63.799 62.300 -0.332 0.000 1.064 541 V CB -0.824 30.829 31.823 -0.284 0.000 0.670 541 V HN 0.973 nan 8.190 nan 0.000 0.461 542 D N -3.588 116.726 120.400 -0.143 0.000 2.653 542 D HA 0.128 4.932 4.640 0.273 0.000 0.258 542 D C 0.576 176.742 176.300 -0.224 0.000 1.252 542 D CA -0.409 53.521 54.000 -0.118 0.000 0.777 542 D CB 0.716 41.508 40.800 -0.014 0.000 1.339 542 D HN -0.048 nan 8.370 nan 0.000 0.422 543 E N -0.470 119.487 120.200 -0.406 0.000 2.197 543 E HA -0.267 4.247 4.350 0.273 0.000 0.205 543 E C 0.434 176.636 176.600 -0.663 0.000 1.029 543 E CA 1.824 57.824 56.400 -0.666 0.000 0.828 543 E CB -0.157 28.904 29.700 -1.066 0.000 0.737 543 E HN 0.554 nan 8.360 nan 0.000 0.464 544 F N -0.788 119.074 119.950 -0.147 0.000 2.653 544 F HA 0.301 4.987 4.527 0.267 0.000 0.304 544 F C 0.061 175.787 175.800 -0.124 0.000 1.092 544 F CA -0.266 57.651 58.000 -0.139 0.000 1.279 544 F CB 0.678 39.599 39.000 -0.132 0.000 1.044 544 F HN -0.272 nan 8.300 nan 0.000 0.564 545 T N 0.467 115.029 114.554 0.012 0.000 2.881 545 T HA 0.407 4.921 4.350 0.273 0.000 0.290 545 T C -0.986 173.614 174.700 -0.166 0.000 1.000 545 T CA -0.637 61.431 62.100 -0.052 0.000 0.978 545 T CB 1.623 70.468 68.868 -0.038 0.000 0.997 545 T HN -0.022 nan 8.240 nan 0.000 0.443 546 c N 4.205 122.710 118.600 -0.158 0.000 2.329 546 c HA 0.782 5.516 4.570 0.273 0.000 0.329 546 c C 0.077 174.039 174.090 -0.213 0.000 1.275 546 c CA -0.621 55.574 56.329 -0.223 0.000 1.726 546 c CB 0.096 42.498 42.510 -0.179 0.000 2.291 546 c HN 0.924 nan 8.230 nan 0.000 0.514 547 M N 2.789 122.206 119.600 -0.304 0.000 2.518 547 M HA 0.339 4.983 4.480 0.273 0.000 0.300 547 M C -1.045 175.237 176.300 -0.029 0.000 1.175 547 M CA -0.354 54.843 55.300 -0.172 0.000 0.890 547 M CB 1.666 34.138 32.600 -0.214 0.000 1.710 547 M HN 0.715 nan 8.290 nan 0.000 0.453 548 D N 1.856 122.303 120.400 0.079 0.000 2.425 548 D HA 0.082 4.886 4.640 0.273 0.000 0.247 548 D C 0.499 176.909 176.300 0.184 0.000 1.147 548 D CA 0.080 54.190 54.000 0.182 0.000 0.879 548 D CB 1.022 41.929 40.800 0.177 0.000 1.179 548 D HN 0.662 nan 8.370 nan 0.000 0.456 549 c N 3.634 122.336 118.600 0.169 0.000 2.466 549 c HA 0.335 5.069 4.570 0.273 0.000 0.283 549 c C 1.294 175.418 174.090 0.056 0.000 1.472 549 c CA 0.836 57.222 56.329 0.095 0.000 1.765 549 c CB -1.890 40.603 42.510 -0.028 0.000 1.724 549 c HN 0.911 nan 8.230 nan 0.000 0.560 550 G N 1.142 109.981 108.800 0.066 0.000 2.758 550 G HA2 -0.109 4.015 3.960 0.273 0.000 0.686 550 G HA3 -0.109 4.015 3.960 0.273 0.000 0.686 550 G C -2.603 172.313 174.900 0.028 0.000 1.389 550 G CA -0.715 44.407 45.100 0.035 0.000 0.845 550 G HN 0.184 nan 8.290 nan 0.000 0.572 551 P HA 0.347 nan 4.420 nan 0.000 0.269 551 P C 1.254 178.567 177.300 0.020 0.000 1.209 551 P CA 1.718 64.827 63.100 0.014 0.000 0.776 551 P CB 0.703 32.403 31.700 -0.001 0.000 0.876 552 G N 1.245 110.061 108.800 0.026 0.000 2.245 552 G HA2 -0.242 3.882 3.960 0.273 0.000 0.264 552 G HA3 -0.242 3.882 3.960 0.273 0.000 0.264 552 G C 0.107 175.018 174.900 0.018 0.000 0.985 552 G CA 0.186 45.296 45.100 0.017 0.000 0.625 552 G HN 0.665 nan 8.290 nan 0.000 0.536 553 Q N -1.469 118.350 119.800 0.031 0.000 2.359 553 Q HA 0.676 5.180 4.340 0.273 0.000 0.275 553 Q C -0.903 175.140 176.000 0.072 0.000 1.082 553 Q CA -0.958 54.841 55.803 -0.007 0.000 0.849 553 Q CB 2.370 31.085 28.738 -0.038 0.000 1.377 553 Q HN 0.366 nan 8.270 nan 0.000 0.452 554 W N 2.312 123.368 121.300 -0.407 0.000 3.217 554 W HA 0.329 5.154 4.660 0.275 0.000 0.323 554 W C -2.934 173.336 176.519 -0.415 0.000 1.216 554 W CA -1.831 55.269 57.345 -0.408 0.000 1.194 554 W CB 1.935 31.057 29.460 -0.563 0.000 1.397 554 W HN 0.443 nan 8.180 nan 0.000 0.537 555 P HA 0.028 nan 4.420 nan 0.000 0.271 555 P C 0.155 177.501 177.300 0.076 0.000 1.218 555 P CA 0.481 63.434 63.100 -0.244 0.000 0.780 555 P CB 1.140 32.666 31.700 -0.290 0.000 0.901 556 T N -1.451 113.209 114.554 0.177 0.000 2.899 556 T HA 0.334 4.848 4.350 0.273 0.000 0.295 556 T C 1.648 176.451 174.700 0.172 0.000 1.033 556 T CA -0.080 62.191 62.100 0.284 0.000 1.084 556 T CB 0.532 69.499 68.868 0.164 0.000 0.979 556 T HN 0.418 nan 8.240 nan 0.000 0.532 557 A N 1.169 124.083 122.820 0.158 0.000 1.958 557 A HA -0.192 4.292 4.320 0.273 0.000 0.221 557 A C 1.982 179.604 177.584 0.063 0.000 1.178 557 A CA 2.367 54.467 52.037 0.105 0.000 0.642 557 A CB -1.329 17.714 19.000 0.071 0.000 0.816 557 A HN 1.052 nan 8.150 nan 0.000 0.453 558 D N -2.315 118.117 120.400 0.053 0.000 2.224 558 D HA 0.028 4.832 4.640 0.273 0.000 0.205 558 D C 0.784 177.105 176.300 0.035 0.000 0.965 558 D CA 1.092 55.112 54.000 0.033 0.000 0.852 558 D CB -0.009 40.808 40.800 0.027 0.000 0.947 558 D HN 0.200 nan 8.370 nan 0.000 0.494 559 L N -0.763 120.493 121.223 0.055 0.000 4.950 559 L HA -0.289 4.215 4.340 0.273 0.000 0.413 559 L C 1.626 178.582 176.870 0.143 0.000 1.020 559 L CA 0.983 55.868 54.840 0.076 0.000 1.239 559 L CB -2.155 39.920 42.059 0.026 0.000 2.004 559 L HN 0.243 nan 8.230 nan 0.000 0.658 560 S N -2.212 113.548 115.700 0.100 0.000 2.461 560 S HA 0.492 5.126 4.470 0.273 0.000 0.228 560 S C 1.005 175.669 174.600 0.107 0.000 1.005 560 S CA 0.581 58.851 58.200 0.116 0.000 0.942 560 S CB 0.481 63.711 63.200 0.049 0.000 0.776 560 S HN 0.765 nan 8.310 nan 0.000 0.514 561 G N -0.846 107.931 108.800 -0.039 0.000 2.782 561 G HA2 0.524 4.649 3.960 0.273 0.000 0.304 561 G HA3 0.524 4.649 3.960 0.273 0.000 0.304 561 G C -1.758 172.907 174.900 -0.392 0.000 1.315 561 G CA -0.484 44.414 45.100 -0.336 0.000 0.791 561 G HN 0.361 nan 8.290 nan 0.000 0.519 562 c N 0.177 118.545 118.600 -0.385 0.000 2.455 562 c HA 0.799 5.533 4.570 0.273 0.000 0.320 562 c C -0.786 173.279 174.090 -0.042 0.000 1.226 562 c CA -0.895 55.286 56.329 -0.246 0.000 1.569 562 c CB -0.048 42.271 42.510 -0.319 0.000 2.200 562 c HN 0.739 nan 8.230 nan 0.000 0.491 563 Y N 0.828 121.125 120.300 -0.005 0.000 2.549 563 Y HA 0.605 5.319 4.550 0.273 0.000 0.339 563 Y C -0.090 175.848 175.900 0.063 0.000 1.053 563 Y CA -1.142 56.972 58.100 0.024 0.000 1.105 563 Y CB 0.497 38.982 38.460 0.042 0.000 1.258 563 Y HN 0.547 nan 8.280 nan 0.000 0.478 564 N N 1.963 120.782 118.700 0.197 0.000 2.508 564 N HA 0.229 5.133 4.740 0.273 0.000 0.264 564 N C -0.835 174.763 175.510 0.148 0.000 1.216 564 N CA -0.177 52.934 53.050 0.103 0.000 0.943 564 N CB 1.056 39.599 38.487 0.094 0.000 1.113 564 N HN 0.675 nan 8.380 nan 0.000 0.447 565 L N 2.884 124.133 121.223 0.043 0.000 2.350 565 L HA 0.378 4.882 4.340 0.273 0.000 0.275 565 L C -1.199 175.700 176.870 0.049 0.000 1.099 565 L CA -1.271 53.591 54.840 0.037 0.000 0.808 565 L CB 0.819 42.855 42.059 -0.040 0.000 1.149 565 L HN 0.422 nan 8.230 nan 0.000 0.442 566 P HA 0.415 nan 4.420 nan 0.000 0.338 566 P C -0.786 176.512 177.300 -0.002 0.000 1.308 566 P CA -0.353 62.764 63.100 0.028 0.000 0.753 566 P CB 0.660 32.380 31.700 0.032 0.000 1.579 567 E N 0.000 120.196 120.200 -0.007 0.000 2.725 567 E HA 0.000 4.514 4.350 0.273 0.000 0.291 567 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 567 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 567 E HN 0.000 nan 8.360 nan 0.000 0.440