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 1xlt_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKIAIPKERR PGEDRVAISP EVVKKLVGLG FEVIVEQGAG VGASITDDAL DATA SEQUENCE TAAGATIAST AAQALSQADV VWKVQRPMTA EEGTDEVALI KEGAVLMCHL DATA SEQUENCE GALTNRPVVE ALTKRKITAY AMELMPRISR AQSMDILSSQ SNLAGYRAVI DATA SEQUENCE DGAYEFARAF PMMMTAAGTV PPARVLVFGV GVAGLQAIAT AKRLGAVVMA DATA SEQUENCE TDVRAATKEQ VESLGGKFIT VDDEAMKTAE TAGGYAKEMG EEFRKKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR DGAIVHPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.195 176.300 -0.175 0.000 1.140 1 M CA 0.000 55.079 55.300 -0.369 0.000 0.988 1 M CB 0.000 32.169 32.600 -0.718 0.000 1.302 2 K N 1.426 121.785 120.400 -0.067 0.000 2.803 2 K HA 0.659 4.979 4.320 0.000 0.000 0.229 2 K C -1.985 174.647 176.600 0.053 0.000 1.084 2 K CA 0.038 56.331 56.287 0.011 0.000 1.063 2 K CB 0.859 33.355 32.500 -0.007 0.000 1.254 2 K HN 0.646 nan 8.250 nan 0.000 0.551 3 I N 2.302 122.936 120.570 0.107 0.000 2.404 3 I HA 0.807 4.977 4.170 0.000 0.000 0.293 3 I C -1.085 175.020 176.117 -0.019 0.000 0.992 3 I CA -0.510 60.800 61.300 0.016 0.000 1.149 3 I CB 1.462 39.405 38.000 -0.095 0.000 1.315 3 I HN 0.698 nan 8.210 nan 0.000 0.446 4 A N 7.027 129.842 122.820 -0.010 0.000 2.527 4 A HA 0.868 5.188 4.320 0.000 0.000 0.293 4 A C -1.538 176.085 177.584 0.066 0.000 1.117 4 A CA -0.530 51.522 52.037 0.024 0.000 0.723 4 A CB 1.519 20.538 19.000 0.032 0.000 1.313 4 A HN 0.532 nan 8.150 nan 0.000 0.411 5 I N 1.220 121.845 120.570 0.090 0.000 2.545 5 I HA 0.553 4.723 4.170 0.000 0.000 0.292 5 I C -2.240 173.928 176.117 0.086 0.000 1.040 5 I CA -1.787 59.592 61.300 0.131 0.000 1.068 5 I CB 2.237 40.344 38.000 0.179 0.000 1.251 5 I HN 0.488 nan 8.210 nan 0.000 0.424 6 P HA 0.313 nan 4.420 nan 0.000 0.321 6 P C -1.323 175.995 177.300 0.030 0.000 1.304 6 P CA -0.784 62.345 63.100 0.047 0.000 0.759 6 P CB 1.297 33.024 31.700 0.046 0.000 1.385 7 K N 0.296 120.704 120.400 0.013 0.000 2.244 7 K HA 0.259 4.579 4.320 0.000 0.000 0.260 7 K C -0.485 176.105 176.600 -0.017 0.000 0.951 7 K CA -0.499 55.785 56.287 -0.004 0.000 0.826 7 K CB 0.867 33.364 32.500 -0.005 0.000 1.108 7 K HN 0.138 nan 8.250 nan 0.000 0.433 8 E N 2.566 122.743 120.200 -0.038 0.000 2.415 8 E HA -0.002 4.348 4.350 0.000 0.000 0.260 8 E C 0.055 176.631 176.600 -0.039 0.000 1.016 8 E CA 0.569 56.938 56.400 -0.051 0.000 0.924 8 E CB 0.625 30.273 29.700 -0.088 0.000 0.961 8 E HN 0.469 nan 8.360 nan 0.000 0.459 9 R N 2.776 123.259 120.500 -0.030 0.000 2.397 9 R HA 0.205 4.545 4.340 0.000 0.000 0.241 9 R C 0.187 176.471 176.300 -0.027 0.000 0.914 9 R CA -0.280 55.806 56.100 -0.024 0.000 1.071 9 R CB 0.531 30.823 30.300 -0.014 0.000 1.116 9 R HN 0.228 nan 8.270 nan 0.000 0.524 10 R N 1.836 122.316 120.500 -0.033 0.000 2.694 10 R HA 0.111 4.451 4.340 0.000 0.000 0.268 10 R C -2.291 173.986 176.300 -0.037 0.000 1.061 10 R CA -1.562 54.518 56.100 -0.033 0.000 1.133 10 R CB -0.035 30.241 30.300 -0.039 0.000 1.020 10 R HN -0.153 nan 8.270 nan 0.000 0.475 11 P HA -0.013 nan 4.420 nan 0.000 0.265 11 P C -0.129 177.146 177.300 -0.042 0.000 1.193 11 P CA 0.670 63.749 63.100 -0.034 0.000 0.765 11 P CB 0.567 32.251 31.700 -0.028 0.000 0.823 12 G N 1.576 110.349 108.800 -0.046 0.000 2.324 12 G HA2 -0.188 3.772 3.960 0.000 0.000 0.292 12 G HA3 -0.188 3.772 3.960 0.000 0.000 0.292 12 G C -0.250 174.613 174.900 -0.063 0.000 1.079 12 G CA -0.343 44.724 45.100 -0.054 0.000 1.026 12 G HN 0.506 nan 8.290 nan 0.000 0.506 13 E N 0.140 120.301 120.200 -0.064 0.000 2.580 13 E HA 0.261 4.611 4.350 0.000 0.000 0.248 13 E C 0.095 176.650 176.600 -0.075 0.000 1.018 13 E CA -0.667 55.685 56.400 -0.079 0.000 0.775 13 E CB 0.725 30.373 29.700 -0.086 0.000 1.378 13 E HN 0.289 nan 8.360 nan 0.000 0.401 14 D N 1.226 121.582 120.400 -0.073 0.000 2.339 14 D HA 0.045 4.686 4.640 0.000 0.000 0.217 14 D C 0.458 176.715 176.300 -0.072 0.000 1.050 14 D CA 0.152 54.114 54.000 -0.063 0.000 0.856 14 D CB 0.742 41.510 40.800 -0.053 0.000 0.922 14 D HN 0.167 nan 8.370 nan 0.000 0.518 15 R N 0.201 120.640 120.500 -0.102 0.000 2.546 15 R HA 0.581 4.921 4.340 0.000 0.000 0.266 15 R C -0.422 175.791 176.300 -0.146 0.000 1.086 15 R CA -0.596 55.425 56.100 -0.131 0.000 1.160 15 R CB 1.887 32.071 30.300 -0.193 0.000 1.138 15 R HN -0.179 nan 8.270 nan 0.000 0.567 16 V N 0.407 120.232 119.914 -0.148 0.000 2.775 16 V HA 0.321 4.441 4.120 0.000 0.000 0.295 16 V C -0.981 175.058 176.094 -0.091 0.000 1.226 16 V CA -0.544 61.687 62.300 -0.116 0.000 0.934 16 V CB 1.789 33.585 31.823 -0.045 0.000 1.056 16 V HN 0.931 nan 8.190 nan 0.000 0.436 17 A N 8.207 130.965 122.820 -0.104 0.000 3.051 17 A HA 0.594 4.915 4.320 0.000 0.000 0.275 17 A C 0.006 177.655 177.584 0.110 0.000 1.900 17 A CA 0.420 52.465 52.037 0.013 0.000 1.496 17 A CB -0.834 18.192 19.000 0.043 0.000 1.013 17 A HN 1.449 nan 8.150 nan 0.000 0.611 18 I N 0.665 121.295 120.570 0.099 0.000 2.667 18 I HA 0.163 4.333 4.170 0.000 0.000 0.291 18 I C -1.307 174.868 176.117 0.096 0.000 1.722 18 I CA 0.218 61.614 61.300 0.160 0.000 1.075 18 I CB 1.238 39.356 38.000 0.198 0.000 1.591 18 I HN 0.479 nan 8.210 nan 0.000 0.471 19 S N 6.443 122.200 115.700 0.096 0.000 2.541 19 S HA 0.685 5.155 4.470 0.000 0.000 0.280 19 S C -2.487 172.151 174.600 0.063 0.000 1.112 19 S CA -1.314 56.924 58.200 0.063 0.000 0.925 19 S CB 2.325 65.553 63.200 0.048 0.000 1.067 19 S HN 0.478 nan 8.310 nan 0.000 0.479 20 P HA -0.224 nan 4.420 nan 0.000 0.219 20 P C 1.282 178.607 177.300 0.041 0.000 1.151 20 P CA 1.368 64.492 63.100 0.040 0.000 0.850 20 P CB 0.205 31.923 31.700 0.030 0.000 0.784 21 E N -0.804 119.421 120.200 0.041 0.000 2.086 21 E HA -0.068 4.282 4.350 0.000 0.000 0.190 21 E C 1.889 178.519 176.600 0.051 0.000 0.975 21 E CA 0.856 57.279 56.400 0.039 0.000 0.813 21 E CB -0.272 29.447 29.700 0.032 0.000 0.768 21 E HN 0.040 nan 8.360 nan 0.000 0.457 22 V N 0.905 120.862 119.914 0.070 0.000 2.427 22 V HA -0.204 3.916 4.120 0.000 0.000 0.248 22 V C 2.562 178.714 176.094 0.096 0.000 1.051 22 V CA 0.998 63.362 62.300 0.106 0.000 1.048 22 V CB -0.407 31.514 31.823 0.163 0.000 0.666 22 V HN 0.059 nan 8.190 nan 0.000 0.456 23 V N 0.010 119.973 119.914 0.081 0.000 2.215 23 V HA -0.350 3.770 4.120 0.000 0.000 0.246 23 V C 2.481 178.590 176.094 0.025 0.000 1.047 23 V CA 2.513 64.841 62.300 0.048 0.000 0.999 23 V CB -0.744 31.108 31.823 0.048 0.000 0.635 23 V HN 0.487 nan 8.190 nan 0.000 0.450 24 K N -0.003 120.417 120.400 0.033 0.000 2.089 24 K HA -0.255 4.065 4.320 0.000 0.000 0.210 24 K C 2.016 178.634 176.600 0.030 0.000 1.048 24 K CA 1.811 58.117 56.287 0.031 0.000 0.926 24 K CB -0.236 32.283 32.500 0.031 0.000 0.714 24 K HN 0.325 nan 8.250 nan 0.000 0.448 25 K N 0.501 120.919 120.400 0.030 0.000 2.611 25 K HA -0.006 4.314 4.320 0.000 0.000 0.193 25 K C 1.459 178.056 176.600 -0.004 0.000 1.026 25 K CA 0.164 56.468 56.287 0.029 0.000 1.063 25 K CB 0.222 32.746 32.500 0.041 0.000 0.839 25 K HN 0.213 nan 8.250 nan 0.000 0.505 26 L N -1.631 119.568 121.223 -0.041 0.000 2.678 26 L HA -0.003 4.337 4.340 0.000 0.000 0.211 26 L C 1.660 178.537 176.870 0.013 0.000 1.043 26 L CA 0.172 54.896 54.840 -0.193 0.000 0.881 26 L CB 0.268 42.100 42.059 -0.378 0.000 1.361 26 L HN -0.150 nan 8.230 nan 0.000 0.484 27 V N 0.423 120.360 119.914 0.038 0.000 2.720 27 V HA -0.142 3.978 4.120 0.000 0.000 0.256 27 V C 2.340 178.493 176.094 0.098 0.000 1.082 27 V CA 1.960 64.314 62.300 0.089 0.000 1.101 27 V CB -0.829 31.026 31.823 0.054 0.000 0.693 27 V HN 0.563 nan 8.190 nan 0.000 0.479 28 G N -1.082 107.768 108.800 0.083 0.000 2.459 28 G HA2 -0.080 3.880 3.960 0.000 0.000 0.213 28 G HA3 -0.080 3.880 3.960 0.000 0.000 0.213 28 G C 1.475 176.439 174.900 0.107 0.000 1.155 28 G CA 0.093 45.239 45.100 0.076 0.000 0.811 28 G HN 0.441 nan 8.290 nan 0.000 0.534 29 L N 0.516 121.831 121.223 0.154 0.000 2.549 29 L HA 0.179 4.519 4.340 0.000 0.000 0.230 29 L C 1.517 178.548 176.870 0.268 0.000 1.162 29 L CA 0.835 55.809 54.840 0.223 0.000 0.834 29 L CB -0.145 42.086 42.059 0.286 0.000 0.947 29 L HN 0.380 nan 8.230 nan 0.000 0.452 30 G N -0.960 107.992 108.800 0.253 0.000 2.392 30 G HA2 -0.239 3.721 3.960 0.000 0.000 0.215 30 G HA3 -0.239 3.721 3.960 0.000 0.000 0.215 30 G C -0.354 174.574 174.900 0.047 0.000 1.097 30 G CA -0.323 44.845 45.100 0.112 0.000 0.840 30 G HN 0.152 nan 8.290 nan 0.000 0.492 31 F N -0.626 119.302 119.950 -0.036 0.000 2.671 31 F HA 0.833 5.360 4.527 0.000 0.000 0.373 31 F C 0.563 176.337 175.800 -0.043 0.000 1.122 31 F CA -1.590 56.377 58.000 -0.055 0.000 1.082 31 F CB 1.486 40.428 39.000 -0.097 0.000 1.399 31 F HN -0.030 nan 8.300 nan 0.000 0.509 32 E N 0.761 121.068 120.200 0.177 0.000 2.593 32 E HA 0.403 4.753 4.350 0.000 0.000 0.232 32 E C -1.546 175.098 176.600 0.074 0.000 1.026 32 E CA -0.246 56.205 56.400 0.085 0.000 0.772 32 E CB 0.813 30.537 29.700 0.041 0.000 1.310 32 E HN 0.284 nan 8.360 nan 0.000 0.413 33 V N 4.993 124.942 119.914 0.058 0.000 2.439 33 V HA 0.305 4.425 4.120 0.000 0.000 0.271 33 V C 0.247 176.358 176.094 0.029 0.000 1.040 33 V CA -0.137 62.176 62.300 0.021 0.000 1.002 33 V CB 0.062 31.886 31.823 0.002 0.000 1.000 33 V HN 0.469 nan 8.190 nan 0.000 0.477 34 I N 5.172 125.759 120.570 0.028 0.000 2.608 34 I HA 0.656 4.826 4.170 0.000 0.000 0.295 34 I C -0.401 175.739 176.117 0.039 0.000 1.049 34 I CA -0.453 60.866 61.300 0.031 0.000 1.063 34 I CB 2.315 40.332 38.000 0.027 0.000 1.248 34 I HN 0.307 nan 8.210 nan 0.000 0.424 35 V N 3.461 123.398 119.914 0.038 0.000 2.789 35 V HA 0.377 4.497 4.120 0.000 0.000 0.311 35 V C -0.145 175.968 176.094 0.032 0.000 1.073 35 V CA -0.971 61.355 62.300 0.043 0.000 0.921 35 V CB 1.892 33.743 31.823 0.047 0.000 1.009 35 V HN 0.790 nan 8.190 nan 0.000 0.426 36 E N 2.579 122.797 120.200 0.031 0.000 2.442 36 E HA -0.003 4.347 4.350 0.000 0.000 0.262 36 E C 0.096 176.706 176.600 0.017 0.000 1.004 36 E CA -0.318 56.095 56.400 0.022 0.000 0.928 36 E CB 0.624 30.335 29.700 0.019 0.000 0.937 36 E HN 0.665 nan 8.360 nan 0.000 0.446 37 Q N 3.358 123.166 119.800 0.013 0.000 2.262 37 Q HA -0.050 4.290 4.340 0.000 0.000 0.298 37 Q C 0.267 176.271 176.000 0.007 0.000 1.083 37 Q CA 1.276 57.085 55.803 0.010 0.000 0.962 37 Q CB 0.080 28.823 28.738 0.008 0.000 1.104 37 Q HN 0.883 nan 8.270 nan 0.000 0.376 38 G N 3.718 112.522 108.800 0.007 0.000 2.273 38 G HA2 -0.310 3.650 3.960 0.000 0.000 0.280 38 G HA3 -0.310 3.650 3.960 0.000 0.000 0.280 38 G C 0.648 175.548 174.900 0.000 0.000 1.047 38 G CA 0.519 45.620 45.100 0.003 0.000 0.869 38 G HN 0.901 nan 8.290 nan 0.000 0.502 39 A N -0.727 122.095 122.820 0.004 0.000 2.167 39 A HA 0.547 4.867 4.320 0.000 0.000 0.214 39 A C 1.829 179.409 177.584 -0.006 0.000 1.151 39 A CA 1.714 53.752 52.037 0.001 0.000 0.735 39 A CB 0.253 19.261 19.000 0.013 0.000 0.802 39 A HN 1.819 nan 8.150 nan 0.000 0.467 40 G N -1.028 107.770 108.800 -0.003 0.000 4.904 40 G HA2 0.419 4.379 3.960 0.000 0.000 0.265 40 G HA3 0.419 4.379 3.960 0.000 0.000 0.265 40 G C 0.317 175.212 174.900 -0.008 0.000 1.227 40 G CA 0.190 45.285 45.100 -0.009 0.000 0.926 40 G HN 0.030 nan 8.290 nan 0.000 0.581 41 V N 0.443 120.350 119.914 -0.011 0.000 2.599 41 V HA 0.089 4.209 4.120 0.000 0.000 0.245 41 V C 2.655 178.740 176.094 -0.015 0.000 1.046 41 V CA 2.057 64.350 62.300 -0.010 0.000 1.065 41 V CB 0.191 32.008 31.823 -0.010 0.000 0.703 41 V HN 0.461 nan 8.190 nan 0.000 0.464 42 G N -0.587 108.200 108.800 -0.022 0.000 2.776 42 G HA2 0.095 4.055 3.960 0.000 0.000 0.209 42 G HA3 0.095 4.055 3.960 0.000 0.000 0.209 42 G C 1.260 176.143 174.900 -0.027 0.000 1.145 42 G CA 0.841 45.924 45.100 -0.028 0.000 0.791 42 G HN 0.565 nan 8.290 nan 0.000 0.530 43 A N -0.890 121.916 122.820 -0.023 0.000 2.288 43 A HA 0.536 4.856 4.320 0.000 0.000 0.216 43 A C 1.392 178.970 177.584 -0.010 0.000 1.199 43 A CA 1.009 53.034 52.037 -0.020 0.000 0.891 43 A CB 0.246 19.233 19.000 -0.022 0.000 0.923 43 A HN 0.584 nan 8.150 nan 0.000 0.500 44 S N -1.017 114.678 115.700 -0.009 0.000 3.909 44 S HA -0.117 4.353 4.470 0.000 0.000 0.326 44 S C -0.304 174.296 174.600 0.001 0.000 1.083 44 S CA 0.828 59.026 58.200 -0.004 0.000 0.939 44 S CB -2.128 61.070 63.200 -0.003 0.000 0.886 44 S HN 0.606 nan 8.310 nan 0.000 0.496 45 I N 1.936 122.508 120.570 0.002 0.000 2.411 45 I HA 0.332 4.502 4.170 0.000 0.000 0.284 45 I C 0.727 176.849 176.117 0.008 0.000 1.012 45 I CA -0.619 60.686 61.300 0.008 0.000 1.119 45 I CB 1.715 39.722 38.000 0.013 0.000 1.261 45 I HN 0.286 nan 8.210 nan 0.000 0.448 46 T N -0.122 114.437 114.554 0.009 0.000 2.901 46 T HA 0.108 4.458 4.350 0.000 0.000 0.301 46 T C 0.759 175.467 174.700 0.012 0.000 1.012 46 T CA -0.403 61.702 62.100 0.008 0.000 1.135 46 T CB 1.211 70.084 68.868 0.007 0.000 0.936 46 T HN 0.485 nan 8.240 nan 0.000 0.539 47 D N 1.376 121.783 120.400 0.011 0.000 2.170 47 D HA -0.175 4.465 4.640 0.000 0.000 0.193 47 D C 1.660 177.969 176.300 0.015 0.000 1.004 47 D CA 1.475 55.484 54.000 0.014 0.000 0.860 47 D CB -0.194 40.613 40.800 0.012 0.000 0.931 47 D HN 0.814 nan 8.370 nan 0.000 0.448 48 D N -0.209 120.199 120.400 0.012 0.000 2.123 48 D HA -0.170 4.470 4.640 0.000 0.000 0.196 48 D C 1.910 178.219 176.300 0.014 0.000 0.992 48 D CA 1.412 55.419 54.000 0.012 0.000 0.833 48 D CB -0.008 40.798 40.800 0.010 0.000 0.954 48 D HN 0.172 nan 8.370 nan 0.000 0.455 49 A N 0.724 123.553 122.820 0.015 0.000 1.841 49 A HA -0.185 4.135 4.320 0.000 0.000 0.216 49 A C 2.448 180.044 177.584 0.021 0.000 1.199 49 A CA 1.746 53.793 52.037 0.017 0.000 0.621 49 A CB -1.052 17.958 19.000 0.017 0.000 0.835 49 A HN 0.288 nan 8.150 nan 0.000 0.445 50 L N -0.399 120.838 121.223 0.024 0.000 2.010 50 L HA -0.258 4.082 4.340 0.000 0.000 0.219 50 L C 2.723 179.610 176.870 0.028 0.000 1.077 50 L CA 2.544 57.402 54.840 0.030 0.000 0.773 50 L CB -1.483 40.596 42.059 0.033 0.000 0.892 50 L HN 0.381 nan 8.230 nan 0.000 0.436 51 T N -0.571 113.997 114.554 0.023 0.000 2.652 51 T HA -0.199 4.151 4.350 0.000 0.000 0.267 51 T C 1.869 176.581 174.700 0.020 0.000 1.039 51 T CA 1.519 63.632 62.100 0.021 0.000 1.153 51 T CB -0.442 68.437 68.868 0.018 0.000 0.863 51 T HN 0.456 nan 8.240 nan 0.000 0.428 52 A N 0.655 123.485 122.820 0.018 0.000 2.234 52 A HA 0.303 4.623 4.320 0.000 0.000 0.216 52 A C 1.680 179.275 177.584 0.019 0.000 1.167 52 A CA 1.316 53.364 52.037 0.017 0.000 0.698 52 A CB -0.449 18.560 19.000 0.015 0.000 0.779 52 A HN 0.482 nan 8.150 nan 0.000 0.475 53 A N -1.817 121.016 122.820 0.022 0.000 3.041 53 A HA 0.510 4.830 4.320 0.000 0.000 0.307 53 A C 1.412 179.012 177.584 0.027 0.000 1.116 53 A CA 0.645 52.697 52.037 0.024 0.000 1.001 53 A CB -0.931 18.085 19.000 0.026 0.000 1.112 53 A HN 1.733 nan 8.150 nan 0.000 0.556 54 G N -0.576 108.239 108.800 0.026 0.000 2.284 54 G HA2 -0.038 3.922 3.960 0.000 0.000 0.247 54 G HA3 -0.038 3.922 3.960 0.000 0.000 0.247 54 G C 0.925 175.844 174.900 0.030 0.000 1.012 54 G CA 0.503 45.621 45.100 0.029 0.000 0.618 54 G HN 1.798 nan 8.290 nan 0.000 0.521 55 A N -0.703 122.135 122.820 0.030 0.000 2.261 55 A HA 0.706 5.026 4.320 0.000 0.000 0.275 55 A C 0.574 178.175 177.584 0.027 0.000 1.246 55 A CA 1.461 53.516 52.037 0.031 0.000 0.810 55 A CB 0.406 19.427 19.000 0.033 0.000 1.168 55 A HN 1.092 nan 8.150 nan 0.000 0.506 56 T N 0.351 114.921 114.554 0.027 0.000 3.578 56 T HA 0.323 4.673 4.350 0.000 0.000 0.329 56 T C -0.404 174.310 174.700 0.023 0.000 0.913 56 T CA -0.300 61.813 62.100 0.023 0.000 1.029 56 T CB 0.469 69.350 68.868 0.022 0.000 1.045 56 T HN 0.759 nan 8.240 nan 0.000 0.460 57 I N 3.638 124.220 120.570 0.020 0.000 2.872 57 I HA 0.517 4.687 4.170 0.000 0.000 0.291 57 I C 0.133 176.260 176.117 0.017 0.000 1.216 57 I CA 0.420 61.731 61.300 0.019 0.000 1.424 57 I CB 0.067 38.077 38.000 0.016 0.000 1.351 57 I HN 0.773 nan 8.210 nan 0.000 0.592 58 A N 4.738 127.568 122.820 0.017 0.000 2.515 58 A HA 0.598 4.918 4.320 0.000 0.000 0.296 58 A C 0.434 178.026 177.584 0.013 0.000 1.094 58 A CA 0.085 52.131 52.037 0.015 0.000 0.718 58 A CB 1.255 20.265 19.000 0.018 0.000 1.307 58 A HN 0.751 nan 8.150 nan 0.000 0.408 59 S N -0.762 114.944 115.700 0.011 0.000 2.357 59 S HA 0.095 4.565 4.470 0.000 0.000 0.221 59 S C 1.077 175.683 174.600 0.009 0.000 1.031 59 S CA 2.095 60.300 58.200 0.009 0.000 0.982 59 S CB -0.208 62.997 63.200 0.008 0.000 0.853 59 S HN 1.492 nan 8.310 nan 0.000 0.458 60 T N -2.940 111.620 114.554 0.010 0.000 2.696 60 T HA 0.787 5.137 4.350 0.000 0.000 0.291 60 T C 1.042 175.749 174.700 0.012 0.000 1.095 60 T CA -0.165 61.941 62.100 0.010 0.000 1.026 60 T CB 0.805 69.677 68.868 0.008 0.000 1.390 60 T HN 0.051 nan 8.240 nan 0.000 0.513 61 A N 0.773 123.599 122.820 0.011 0.000 1.849 61 A HA 0.174 4.494 4.320 0.000 0.000 0.217 61 A C 2.627 180.221 177.584 0.015 0.000 1.202 61 A CA 2.845 54.889 52.037 0.013 0.000 0.629 61 A CB -1.738 17.268 19.000 0.010 0.000 0.834 61 A HN 1.444 nan 8.150 nan 0.000 0.447 62 A N -1.316 121.512 122.820 0.013 0.000 1.859 62 A HA -0.260 4.060 4.320 0.000 0.000 0.217 62 A C 2.047 179.639 177.584 0.014 0.000 1.198 62 A CA 2.025 54.070 52.037 0.013 0.000 0.629 62 A CB -0.824 18.182 19.000 0.010 0.000 0.830 62 A HN 0.565 nan 8.150 nan 0.000 0.446 63 Q N -0.294 119.514 119.800 0.013 0.000 2.182 63 Q HA -0.322 4.018 4.340 0.000 0.000 0.213 63 Q C 2.291 178.300 176.000 0.017 0.000 1.000 63 Q CA 1.956 57.767 55.803 0.013 0.000 0.889 63 Q CB -1.035 27.710 28.738 0.012 0.000 0.932 63 Q HN 0.715 nan 8.270 nan 0.000 0.415 64 A N 1.131 123.963 122.820 0.020 0.000 1.839 64 A HA -0.119 4.201 4.320 0.000 0.000 0.213 64 A C 2.288 179.888 177.584 0.026 0.000 1.274 64 A CA 1.271 53.324 52.037 0.025 0.000 0.608 64 A CB -1.008 18.010 19.000 0.030 0.000 0.920 64 A HN 0.279 nan 8.150 nan 0.000 0.465 65 L N 0.467 121.707 121.223 0.029 0.000 1.971 65 L HA -0.264 4.076 4.340 0.000 0.000 0.215 65 L C 2.893 179.776 176.870 0.022 0.000 1.072 65 L CA 2.123 56.980 54.840 0.029 0.000 0.758 65 L CB -1.473 40.605 42.059 0.031 0.000 0.889 65 L HN 0.749 nan 8.230 nan 0.000 0.433 66 S N 1.320 117.031 115.700 0.018 0.000 2.615 66 S HA -0.394 4.076 4.470 0.000 0.000 0.330 66 S C 1.264 175.871 174.600 0.012 0.000 1.300 66 S CA 2.417 60.625 58.200 0.014 0.000 1.166 66 S CB -1.130 62.077 63.200 0.012 0.000 1.246 66 S HN 0.800 nan 8.310 nan 0.000 0.442 67 Q N 1.037 120.844 119.800 0.012 0.000 2.462 67 Q HA 0.806 5.146 4.340 0.000 0.000 0.395 67 Q C -0.300 175.705 176.000 0.009 0.000 0.911 67 Q CA -0.266 55.542 55.803 0.009 0.000 1.112 67 Q CB 0.799 29.541 28.738 0.007 0.000 1.350 67 Q HN 0.759 nan 8.270 nan 0.000 0.407 68 A N 0.085 122.912 122.820 0.011 0.000 2.568 68 A HA 0.500 4.820 4.320 0.000 0.000 0.291 68 A C -0.863 176.730 177.584 0.014 0.000 1.159 68 A CA -0.550 51.495 52.037 0.012 0.000 0.679 68 A CB 1.135 20.146 19.000 0.018 0.000 1.285 68 A HN 0.213 nan 8.150 nan 0.000 0.428 69 D N -0.829 119.580 120.400 0.016 0.000 2.584 69 D HA 0.212 4.852 4.640 0.000 0.000 0.254 69 D C 0.588 176.909 176.300 0.035 0.000 1.085 69 D CA 1.828 55.840 54.000 0.019 0.000 0.971 69 D CB -0.096 40.708 40.800 0.007 0.000 1.103 69 D HN 0.568 nan 8.370 nan 0.000 0.453 70 V N 0.769 120.705 119.914 0.037 0.000 2.459 70 V HA 0.577 4.697 4.120 0.000 0.000 0.295 70 V C -0.108 175.999 176.094 0.021 0.000 1.029 70 V CA -0.920 61.406 62.300 0.044 0.000 0.874 70 V CB 1.883 33.728 31.823 0.036 0.000 0.985 70 V HN -0.147 nan 8.190 nan 0.000 0.438 71 V N 3.826 123.796 119.914 0.093 0.000 2.384 71 V HA 0.408 4.528 4.120 0.000 0.000 0.287 71 V C -0.880 175.401 176.094 0.312 0.000 1.020 71 V CA -0.391 61.993 62.300 0.140 0.000 0.850 71 V CB 1.411 33.305 31.823 0.118 0.000 0.987 71 V HN 0.914 nan 8.190 nan 0.000 0.436 72 W N 4.681 126.025 121.300 0.074 0.000 2.291 72 W HA 0.631 5.291 4.660 0.000 0.000 0.312 72 W C 0.174 176.739 176.519 0.076 0.000 1.061 72 W CA -1.093 56.303 57.345 0.085 0.000 1.296 72 W CB 1.108 30.614 29.460 0.076 0.000 1.223 72 W HN 0.480 nan 8.180 nan 0.000 0.421 73 K N 1.946 122.494 120.400 0.246 0.000 2.426 73 K HA 0.476 4.796 4.320 0.000 0.000 0.251 73 K C 0.215 176.849 176.600 0.057 0.000 0.941 73 K CA -0.556 55.801 56.287 0.117 0.000 0.808 73 K CB 2.516 35.074 32.500 0.097 0.000 1.265 73 K HN 0.115 nan 8.250 nan 0.000 0.432 74 V N 1.583 121.420 119.914 -0.128 0.000 2.251 74 V HA -0.108 4.012 4.120 0.000 0.000 0.233 74 V C 1.092 177.110 176.094 -0.127 0.000 1.041 74 V CA 1.077 63.121 62.300 -0.426 0.000 1.000 74 V CB -0.330 31.098 31.823 -0.658 0.000 0.643 74 V HN 0.784 nan 8.190 nan 0.000 0.460 75 Q N -0.169 119.553 119.800 -0.131 0.000 2.249 75 Q HA 0.253 4.593 4.340 0.000 0.000 0.226 75 Q C 0.063 176.084 176.000 0.035 0.000 0.983 75 Q CA -0.650 55.129 55.803 -0.039 0.000 0.930 75 Q CB 0.650 29.324 28.738 -0.106 0.000 1.193 75 Q HN 0.350 nan 8.270 nan 0.000 0.508 76 R N 0.963 121.507 120.500 0.074 0.000 2.709 76 R HA -0.067 4.273 4.340 0.000 0.000 0.272 76 R C -2.082 174.241 176.300 0.038 0.000 0.977 76 R CA -0.124 56.016 56.100 0.067 0.000 1.105 76 R CB -0.556 29.780 30.300 0.060 0.000 0.956 76 R HN 0.506 nan 8.270 nan 0.000 0.437 77 P HA 0.183 nan 4.420 nan 0.000 0.300 77 P C -0.345 176.966 177.300 0.019 0.000 1.375 77 P CA -0.361 62.756 63.100 0.028 0.000 0.864 77 P CB 0.929 32.650 31.700 0.034 0.000 0.958 78 M N 2.416 122.023 119.600 0.013 0.000 2.246 78 M HA 0.088 4.568 4.480 0.000 0.000 0.327 78 M C 1.284 177.589 176.300 0.008 0.000 1.090 78 M CA 1.098 56.403 55.300 0.008 0.000 1.087 78 M CB 0.016 32.618 32.600 0.004 0.000 1.587 78 M HN 0.404 nan 8.290 nan 0.000 0.444 79 T N -0.789 113.768 114.554 0.006 0.000 2.876 79 T HA 0.672 5.022 4.350 0.000 0.000 0.277 79 T C 0.835 175.537 174.700 0.004 0.000 0.997 79 T CA -0.458 61.645 62.100 0.005 0.000 0.966 79 T CB 1.311 70.181 68.868 0.005 0.000 1.312 79 T HN 0.646 nan 8.240 nan 0.000 0.598 80 A N 0.101 122.923 122.820 0.003 0.000 1.903 80 A HA 0.091 4.411 4.320 0.000 0.000 0.213 80 A C 2.126 179.711 177.584 0.001 0.000 1.185 80 A CA 1.465 53.504 52.037 0.002 0.000 0.628 80 A CB -1.169 17.833 19.000 0.002 0.000 0.830 80 A HN 0.998 nan 8.150 nan 0.000 0.446 81 E N 0.613 120.814 120.200 0.002 0.000 2.331 81 E HA -0.220 4.130 4.350 0.000 0.000 0.199 81 E C 1.529 178.130 176.600 0.000 0.000 1.008 81 E CA 1.835 58.236 56.400 0.001 0.000 0.843 81 E CB -0.172 29.529 29.700 0.001 0.000 0.761 81 E HN 0.733 nan 8.360 nan 0.000 0.507 82 E N -1.452 118.748 120.200 0.001 0.000 2.034 82 E HA 0.169 4.519 4.350 0.000 0.000 0.192 82 E C 1.377 177.976 176.600 -0.001 0.000 0.963 82 E CA 1.201 57.601 56.400 -0.000 0.000 0.831 82 E CB -0.040 29.660 29.700 0.001 0.000 0.801 82 E HN 0.276 nan 8.360 nan 0.000 0.463 83 G N -1.289 107.510 108.800 -0.001 0.000 4.253 83 G HA2 0.063 4.023 3.960 0.000 0.000 0.169 83 G HA3 0.063 4.023 3.960 0.000 0.000 0.169 83 G C -0.230 174.670 174.900 -0.001 0.000 1.295 83 G CA 0.074 45.173 45.100 -0.002 0.000 1.021 83 G HN 0.204 nan 8.290 nan 0.000 0.381 84 T N 1.564 116.118 114.554 -0.000 0.000 2.792 84 T HA 0.508 4.858 4.350 0.000 0.000 0.280 84 T C -1.571 173.131 174.700 0.003 0.000 0.990 84 T CA -0.217 61.883 62.100 0.001 0.000 0.960 84 T CB 2.067 70.935 68.868 0.001 0.000 0.939 84 T HN 0.226 nan 8.240 nan 0.000 0.439 85 D N 2.348 122.750 120.400 0.004 0.000 2.339 85 D HA 0.159 4.799 4.640 0.000 0.000 0.256 85 D C 0.988 177.292 176.300 0.007 0.000 1.214 85 D CA 0.101 54.105 54.000 0.005 0.000 0.877 85 D CB 0.784 41.587 40.800 0.005 0.000 1.111 85 D HN 0.527 nan 8.370 nan 0.000 0.478 86 E N 1.986 122.192 120.200 0.009 0.000 2.162 86 E HA -0.030 4.320 4.350 0.000 0.000 0.193 86 E C 2.015 178.624 176.600 0.015 0.000 0.953 86 E CA 0.107 56.514 56.400 0.013 0.000 0.849 86 E CB 0.302 30.011 29.700 0.015 0.000 0.810 86 E HN 0.315 nan 8.360 nan 0.000 0.470 87 V N 1.667 121.589 119.914 0.014 0.000 2.527 87 V HA -0.284 3.836 4.120 0.000 0.000 0.255 87 V C 2.091 178.191 176.094 0.011 0.000 1.081 87 V CA 2.046 64.354 62.300 0.013 0.000 1.092 87 V CB -0.564 31.265 31.823 0.010 0.000 0.673 87 V HN 0.316 nan 8.190 nan 0.000 0.470 88 A N -1.459 121.367 122.820 0.010 0.000 2.197 88 A HA 0.218 4.538 4.320 0.000 0.000 0.210 88 A C 2.019 179.609 177.584 0.009 0.000 1.180 88 A CA 0.352 52.394 52.037 0.008 0.000 0.846 88 A CB -0.080 18.924 19.000 0.006 0.000 0.884 88 A HN 0.457 nan 8.150 nan 0.000 0.487 89 L N -0.087 121.143 121.223 0.011 0.000 2.056 89 L HA 0.138 4.478 4.340 0.000 0.000 0.207 89 L C 1.170 178.049 176.870 0.015 0.000 1.078 89 L CA 0.636 55.483 54.840 0.012 0.000 0.749 89 L CB -0.112 41.955 42.059 0.014 0.000 0.901 89 L HN 0.486 nan 8.230 nan 0.000 0.433 90 I N 1.893 122.474 120.570 0.018 0.000 2.815 90 I HA -0.131 4.039 4.170 0.000 0.000 0.291 90 I C 0.571 176.697 176.117 0.016 0.000 1.209 90 I CA -0.036 61.277 61.300 0.022 0.000 1.431 90 I CB 0.429 38.445 38.000 0.026 0.000 1.351 90 I HN 0.248 nan 8.210 nan 0.000 0.585 91 K N 7.758 128.168 120.400 0.016 0.000 2.278 91 K HA 0.144 4.464 4.320 0.000 0.000 0.289 91 K C 0.206 176.812 176.600 0.010 0.000 1.080 91 K CA -0.491 55.803 56.287 0.012 0.000 0.934 91 K CB 0.478 32.985 32.500 0.011 0.000 1.093 91 K HN 0.712 nan 8.250 nan 0.000 0.459 92 E N 3.152 123.356 120.200 0.007 0.000 2.677 92 E HA -0.190 4.160 4.350 0.000 0.000 0.283 92 E C 0.313 176.915 176.600 0.003 0.000 1.105 92 E CA 0.733 57.136 56.400 0.004 0.000 1.043 92 E CB -0.064 29.638 29.700 0.002 0.000 1.073 92 E HN 0.880 nan 8.360 nan 0.000 0.467 93 G N 1.166 109.966 108.800 0.001 0.000 2.354 93 G HA2 0.091 4.051 3.960 0.000 0.000 0.278 93 G HA3 0.091 4.051 3.960 0.000 0.000 0.278 93 G C 0.014 174.917 174.900 0.005 0.000 0.953 93 G CA 0.562 45.662 45.100 0.001 0.000 1.346 93 G HN 1.278 nan 8.290 nan 0.000 0.467 94 A N -0.498 122.326 122.820 0.006 0.000 2.438 94 A HA 0.916 5.236 4.320 0.000 0.000 0.301 94 A C -0.711 176.884 177.584 0.018 0.000 1.101 94 A CA 0.025 52.071 52.037 0.016 0.000 0.621 94 A CB 1.114 20.126 19.000 0.020 0.000 1.350 94 A HN 1.639 nan 8.150 nan 0.000 0.496 95 V N 0.132 120.072 119.914 0.043 0.000 2.769 95 V HA 0.781 4.901 4.120 0.000 0.000 0.312 95 V C -0.738 175.413 176.094 0.094 0.000 1.061 95 V CA -0.421 61.913 62.300 0.057 0.000 0.931 95 V CB 1.610 33.511 31.823 0.130 0.000 1.010 95 V HN 1.063 nan 8.190 nan 0.000 0.433 96 L N 5.897 127.175 121.223 0.092 0.000 2.491 96 L HA 0.679 5.019 4.340 0.000 0.000 0.267 96 L C -0.649 176.336 176.870 0.191 0.000 0.971 96 L CA -0.444 54.487 54.840 0.151 0.000 0.857 96 L CB 1.406 43.524 42.059 0.098 0.000 1.226 96 L HN 0.828 nan 8.230 nan 0.000 0.408 97 M N 5.046 124.840 119.600 0.323 0.000 2.336 97 M HA 0.852 5.332 4.480 0.000 0.000 0.342 97 M C -0.434 175.982 176.300 0.194 0.000 1.128 97 M CA -0.385 55.084 55.300 0.282 0.000 1.016 97 M CB 1.532 34.337 32.600 0.342 0.000 1.665 97 M HN 0.815 nan 8.290 nan 0.000 0.445 98 C N -0.429 118.930 119.300 0.098 0.000 3.131 98 C HA 0.443 4.903 4.460 0.000 0.000 0.322 98 C C -0.688 174.381 174.990 0.133 0.000 1.368 98 C CA -1.075 58.029 59.018 0.143 0.000 1.191 98 C CB 0.797 28.643 27.740 0.176 0.000 1.447 98 C HN 1.126 nan 8.230 nan 0.000 0.425 99 H N -0.282 118.878 119.070 0.150 0.000 2.607 99 H HA 0.730 5.286 4.556 0.000 0.000 0.367 99 H C 0.476 175.837 175.328 0.055 0.000 1.181 99 H CA 0.552 56.663 56.048 0.104 0.000 1.402 99 H CB 0.711 30.555 29.762 0.137 0.000 1.474 99 H HN 0.621 nan 8.280 nan 0.000 0.596 100 L N 2.455 123.648 121.223 -0.050 0.000 3.888 100 L HA 0.206 4.546 4.340 0.000 0.000 0.369 100 L C 1.396 178.285 176.870 0.032 0.000 1.200 100 L CA 0.327 55.189 54.840 0.037 0.000 1.268 100 L CB 0.646 42.694 42.059 -0.018 0.000 1.573 100 L HN 0.980 nan 8.230 nan 0.000 0.632 101 G N 1.463 110.247 108.800 -0.027 0.000 2.380 101 G HA2 -0.406 3.555 3.960 0.000 0.000 0.298 101 G HA3 -0.406 3.555 3.960 0.000 0.000 0.298 101 G C 1.346 176.237 174.900 -0.015 0.000 0.989 101 G CA 1.070 46.202 45.100 0.053 0.000 0.836 101 G HN 0.541 nan 8.290 nan 0.000 0.511 102 A N -0.711 122.068 122.820 -0.068 0.000 1.984 102 A HA -0.205 4.115 4.320 0.000 0.000 0.224 102 A C 2.325 179.867 177.584 -0.069 0.000 1.256 102 A CA 2.399 54.392 52.037 -0.073 0.000 0.679 102 A CB -0.351 18.578 19.000 -0.117 0.000 0.829 102 A HN 1.031 nan 8.150 nan 0.000 0.483 103 L N -1.617 119.565 121.223 -0.069 0.000 2.447 103 L HA -0.046 4.294 4.340 0.000 0.000 0.225 103 L C 2.020 178.873 176.870 -0.028 0.000 1.148 103 L CA 2.183 56.991 54.840 -0.053 0.000 0.808 103 L CB -0.624 41.407 42.059 -0.048 0.000 0.928 103 L HN 0.463 nan 8.230 nan 0.000 0.448 104 T N -2.055 112.490 114.554 -0.015 0.000 3.403 104 T HA 0.194 4.544 4.350 0.000 0.000 0.308 104 T C 0.551 175.251 174.700 -0.000 0.000 0.952 104 T CA -0.193 61.904 62.100 -0.004 0.000 0.970 104 T CB -0.254 68.616 68.868 0.004 0.000 1.189 104 T HN 0.139 nan 8.240 nan 0.000 0.528 105 N N 1.417 120.115 118.700 -0.004 0.000 2.599 105 N HA 0.235 4.975 4.740 0.000 0.000 0.309 105 N C 0.957 176.464 175.510 -0.005 0.000 1.743 105 N CA -0.150 52.901 53.050 0.001 0.000 0.918 105 N CB 0.921 39.416 38.487 0.013 0.000 1.339 105 N HN 0.129 nan 8.380 nan 0.000 0.493 106 R N 1.153 121.648 120.500 -0.009 0.000 2.115 106 R HA -0.137 4.203 4.340 0.000 0.000 0.239 106 R C -0.633 175.664 176.300 -0.006 0.000 1.133 106 R CA 1.756 57.850 56.100 -0.010 0.000 0.935 106 R CB -1.769 28.526 30.300 -0.009 0.000 0.853 106 R HN 0.264 nan 8.270 nan 0.000 0.433 107 P HA -0.289 nan 4.420 nan 0.000 0.218 107 P C 1.512 178.812 177.300 -0.000 0.000 1.165 107 P CA 1.487 64.586 63.100 -0.001 0.000 0.922 107 P CB -0.161 31.539 31.700 0.001 0.000 0.794 108 V N 0.303 120.218 119.914 0.002 0.000 2.282 108 V HA -0.243 3.877 4.120 0.000 0.000 0.249 108 V C 2.320 178.415 176.094 0.000 0.000 1.057 108 V CA 2.593 64.895 62.300 0.003 0.000 1.032 108 V CB -1.360 30.468 31.823 0.008 0.000 0.645 108 V HN 0.063 nan 8.190 nan 0.000 0.447 109 V N -0.807 119.105 119.914 -0.003 0.000 2.317 109 V HA -0.323 3.797 4.120 0.000 0.000 0.251 109 V C 2.277 178.367 176.094 -0.006 0.000 1.065 109 V CA 2.769 65.065 62.300 -0.008 0.000 1.049 109 V CB -1.158 30.657 31.823 -0.013 0.000 0.651 109 V HN 0.744 nan 8.190 nan 0.000 0.450 110 E N 0.634 120.832 120.200 -0.004 0.000 2.285 110 E HA 0.113 4.463 4.350 0.000 0.000 0.194 110 E C 2.346 178.945 176.600 -0.002 0.000 0.997 110 E CA 0.972 57.370 56.400 -0.002 0.000 0.845 110 E CB -0.288 29.412 29.700 -0.001 0.000 0.782 110 E HN 0.778 nan 8.360 nan 0.000 0.491 111 A N 0.974 123.794 122.820 -0.001 0.000 1.897 111 A HA -0.102 4.218 4.320 0.000 0.000 0.215 111 A C 2.112 179.696 177.584 -0.000 0.000 1.181 111 A CA 0.809 52.847 52.037 0.001 0.000 0.620 111 A CB -0.424 18.577 19.000 0.002 0.000 0.821 111 A HN 0.129 nan 8.150 nan 0.000 0.443 112 L N -0.765 120.456 121.223 -0.002 0.000 2.056 112 L HA -0.148 4.192 4.340 0.000 0.000 0.207 112 L C 2.811 179.675 176.870 -0.009 0.000 1.078 112 L CA 1.681 56.519 54.840 -0.005 0.000 0.749 112 L CB -0.860 41.195 42.059 -0.008 0.000 0.901 112 L HN 0.346 nan 8.230 nan 0.000 0.433 113 T N -0.403 114.145 114.554 -0.010 0.000 2.624 113 T HA -0.242 4.108 4.350 0.000 0.000 0.268 113 T C 1.855 176.551 174.700 -0.007 0.000 1.041 113 T CA 1.503 63.597 62.100 -0.010 0.000 1.159 113 T CB -0.154 68.711 68.868 -0.006 0.000 0.863 113 T HN 0.078 nan 8.240 nan 0.000 0.434 114 K N 0.939 121.337 120.400 -0.004 0.000 2.283 114 K HA 0.105 4.426 4.320 0.000 0.000 0.202 114 K C 2.080 178.679 176.600 -0.002 0.000 1.048 114 K CA 0.765 57.050 56.287 -0.002 0.000 0.948 114 K CB -0.216 32.284 32.500 -0.001 0.000 0.742 114 K HN 0.300 nan 8.250 nan 0.000 0.458 115 R N 0.558 121.056 120.500 -0.003 0.000 2.310 115 R HA 0.114 4.454 4.340 0.000 0.000 0.202 115 R C -0.200 176.097 176.300 -0.004 0.000 0.933 115 R CA 0.029 56.128 56.100 -0.002 0.000 1.054 115 R CB 0.004 30.304 30.300 -0.000 0.000 0.985 115 R HN 0.107 nan 8.270 nan 0.000 0.489 116 K N 0.720 121.115 120.400 -0.008 0.000 3.125 116 K HA -0.155 4.165 4.320 0.000 0.000 0.268 116 K C -0.770 175.821 176.600 -0.015 0.000 1.078 116 K CA 0.521 56.802 56.287 -0.010 0.000 0.775 116 K CB -1.266 31.231 32.500 -0.005 0.000 1.253 116 K HN 0.235 nan 8.250 nan 0.000 0.486 117 I N 0.387 120.943 120.570 -0.022 0.000 2.493 117 I HA 0.157 4.327 4.170 0.000 0.000 0.298 117 I C 0.662 176.739 176.117 -0.067 0.000 0.998 117 I CA -0.801 60.480 61.300 -0.032 0.000 1.137 117 I CB 2.073 40.062 38.000 -0.019 0.000 1.310 117 I HN -0.082 nan 8.210 nan 0.000 0.445 118 T N 5.141 119.640 114.554 -0.093 0.000 2.723 118 T HA 0.519 4.869 4.350 0.000 0.000 0.297 118 T C -0.102 174.409 174.700 -0.316 0.000 0.925 118 T CA -0.415 61.561 62.100 -0.207 0.000 1.030 118 T CB 0.585 69.338 68.868 -0.192 0.000 0.905 118 T HN 0.640 nan 8.240 nan 0.000 0.502 119 A N 3.938 126.549 122.820 -0.348 0.000 2.330 119 A HA 0.692 5.012 4.320 0.000 0.000 0.313 119 A C -1.295 176.089 177.584 -0.332 0.000 1.124 119 A CA -0.751 51.121 52.037 -0.274 0.000 0.774 119 A CB 0.678 19.617 19.000 -0.100 0.000 1.198 119 A HN 0.751 nan 8.150 nan 0.000 0.465 120 Y N 1.356 121.681 120.300 0.041 0.000 2.335 120 Y HA 0.479 5.029 4.550 0.000 0.000 0.339 120 Y C 0.897 176.766 175.900 -0.052 0.000 0.987 120 Y CA -0.636 57.471 58.100 0.012 0.000 1.140 120 Y CB 1.711 40.170 38.460 -0.001 0.000 1.173 120 Y HN 0.760 nan 8.280 nan 0.000 0.486 121 A N 4.799 127.685 122.820 0.110 0.000 2.981 121 A HA 0.134 4.454 4.320 0.000 0.000 0.280 121 A C 1.582 179.116 177.584 -0.083 0.000 1.743 121 A CA -0.319 51.711 52.037 -0.012 0.000 1.430 121 A CB -0.523 18.470 19.000 -0.012 0.000 1.085 121 A HN 1.005 nan 8.150 nan 0.000 0.597 122 M N 1.659 121.167 119.600 -0.153 0.000 2.116 122 M HA -0.215 4.265 4.480 0.000 0.000 0.255 122 M C 2.243 178.430 176.300 -0.189 0.000 1.075 122 M CA 2.234 57.391 55.300 -0.239 0.000 1.087 122 M CB -0.227 32.221 32.600 -0.252 0.000 1.340 122 M HN 0.806 nan 8.290 nan 0.000 0.402 123 E N -0.656 119.392 120.200 -0.253 0.000 2.533 123 E HA -0.142 4.208 4.350 0.000 0.000 0.201 123 E C 0.463 177.017 176.600 -0.078 0.000 1.097 123 E CA 0.722 57.010 56.400 -0.186 0.000 0.887 123 E CB -0.407 29.035 29.700 -0.429 0.000 0.855 123 E HN 0.395 nan 8.360 nan 0.000 0.540 124 L N 0.920 122.110 121.223 -0.055 0.000 3.066 124 L HA 0.320 4.660 4.340 0.000 0.000 0.265 124 L C 0.155 177.067 176.870 0.070 0.000 1.232 124 L CA -0.659 54.201 54.840 0.033 0.000 1.031 124 L CB 0.029 42.127 42.059 0.064 0.000 1.379 124 L HN 0.073 nan 8.230 nan 0.000 0.563 125 M N 2.573 122.195 119.600 0.037 0.000 2.250 125 M HA 0.181 4.661 4.480 0.000 0.000 0.337 125 M C -2.084 174.264 176.300 0.080 0.000 1.161 125 M CA -1.258 54.081 55.300 0.065 0.000 1.088 125 M CB 0.095 32.716 32.600 0.035 0.000 1.639 125 M HN -0.048 nan 8.290 nan 0.000 0.447 126 P HA 0.194 nan 4.420 nan 0.000 0.286 126 P C -0.661 176.649 177.300 0.016 0.000 1.269 126 P CA -0.335 62.793 63.100 0.047 0.000 0.787 126 P CB 0.598 32.324 31.700 0.044 0.000 0.920 127 R N 2.138 122.620 120.500 -0.030 0.000 2.753 127 R HA 0.015 4.355 4.340 0.000 0.000 0.213 127 R C 0.614 176.884 176.300 -0.050 0.000 1.591 127 R CA 0.135 56.194 56.100 -0.068 0.000 1.410 127 R CB -2.008 28.170 30.300 -0.204 0.000 0.985 127 R HN 0.560 nan 8.270 nan 0.000 0.496 128 I N -2.639 117.918 120.570 -0.021 0.000 2.371 128 I HA 0.169 4.339 4.170 0.000 0.000 0.290 128 I C 0.803 176.914 176.117 -0.010 0.000 1.028 128 I CA -0.225 61.064 61.300 -0.018 0.000 1.345 128 I CB 1.987 39.980 38.000 -0.012 0.000 1.407 128 I HN -0.086 nan 8.210 nan 0.000 0.501 129 S N 4.127 119.818 115.700 -0.013 0.000 2.528 129 S HA -0.101 4.370 4.470 0.000 0.000 0.244 129 S C 1.702 176.298 174.600 -0.007 0.000 0.982 129 S CA 0.448 58.643 58.200 -0.008 0.000 0.953 129 S CB -0.552 62.642 63.200 -0.010 0.000 0.754 129 S HN 0.707 nan 8.310 nan 0.000 0.529 130 R N 1.545 122.040 120.500 -0.009 0.000 2.235 130 R HA 0.115 4.455 4.340 0.000 0.000 0.213 130 R C 0.392 176.690 176.300 -0.003 0.000 1.059 130 R CA 0.765 56.859 56.100 -0.011 0.000 0.997 130 R CB -0.189 30.101 30.300 -0.018 0.000 0.884 130 R HN 0.391 nan 8.270 nan 0.000 0.462 131 A N 0.826 123.651 122.820 0.009 0.000 3.258 131 A HA 0.263 4.583 4.320 0.000 0.000 0.318 131 A C 0.281 177.880 177.584 0.026 0.000 0.990 131 A CA -0.574 51.480 52.037 0.028 0.000 0.885 131 A CB 0.597 19.630 19.000 0.056 0.000 1.090 131 A HN 0.204 nan 8.150 nan 0.000 0.479 132 Q N -0.299 119.510 119.800 0.014 0.000 2.391 132 Q HA -0.001 4.339 4.340 0.000 0.000 0.211 132 Q C 1.933 177.934 176.000 0.002 0.000 0.908 132 Q CA 0.905 56.714 55.803 0.010 0.000 0.920 132 Q CB 0.361 29.104 28.738 0.007 0.000 1.056 132 Q HN 0.674 nan 8.270 nan 0.000 0.523 133 S N 1.242 116.945 115.700 0.005 0.000 2.406 133 S HA -0.076 4.394 4.470 0.000 0.000 0.228 133 S C 1.976 176.567 174.600 -0.015 0.000 1.020 133 S CA 0.916 59.114 58.200 -0.003 0.000 0.965 133 S CB 0.046 63.249 63.200 0.006 0.000 0.798 133 S HN 0.388 nan 8.310 nan 0.000 0.488 134 M N 0.179 119.787 119.600 0.013 0.000 2.501 134 M HA 0.253 4.733 4.480 0.000 0.000 0.261 134 M C 0.393 176.647 176.300 -0.075 0.000 1.129 134 M CA 0.282 55.586 55.300 0.008 0.000 1.126 134 M CB -0.522 32.197 32.600 0.198 0.000 1.359 134 M HN 0.079 nan 8.290 nan 0.000 0.471 135 D N 3.822 124.198 120.400 -0.040 0.000 2.357 135 D HA -0.003 4.637 4.640 0.000 0.000 0.265 135 D C 1.235 177.478 176.300 -0.096 0.000 1.334 135 D CA 0.035 54.005 54.000 -0.050 0.000 0.984 135 D CB 0.770 41.571 40.800 0.001 0.000 1.077 135 D HN 0.369 nan 8.370 nan 0.000 0.514 136 I N 3.148 123.606 120.570 -0.187 0.000 2.830 136 I HA -0.174 3.996 4.170 0.000 0.000 0.263 136 I C 1.582 177.670 176.117 -0.048 0.000 1.230 136 I CA 0.385 61.541 61.300 -0.239 0.000 1.480 136 I CB -0.670 36.954 38.000 -0.626 0.000 1.095 136 I HN 0.359 nan 8.210 nan 0.000 0.455 137 L N 1.143 122.364 121.223 -0.003 0.000 2.043 137 L HA -0.194 4.146 4.340 0.000 0.000 0.212 137 L C 2.422 179.326 176.870 0.055 0.000 1.075 137 L CA 2.084 56.960 54.840 0.059 0.000 0.752 137 L CB -0.700 41.401 42.059 0.070 0.000 0.891 137 L HN 0.346 nan 8.230 nan 0.000 0.432 138 S N -1.380 114.343 115.700 0.038 0.000 2.439 138 S HA -0.096 4.374 4.470 0.000 0.000 0.224 138 S C 2.021 176.641 174.600 0.033 0.000 1.029 138 S CA 0.981 59.206 58.200 0.042 0.000 0.946 138 S CB 0.244 63.467 63.200 0.039 0.000 0.797 138 S HN 0.521 nan 8.310 nan 0.000 0.504 139 S N 1.634 117.342 115.700 0.014 0.000 2.365 139 S HA -0.213 4.257 4.470 0.000 0.000 0.225 139 S C 1.936 176.563 174.600 0.046 0.000 1.039 139 S CA 1.393 59.601 58.200 0.013 0.000 1.033 139 S CB -0.257 62.929 63.200 -0.023 0.000 0.887 139 S HN 0.423 nan 8.310 nan 0.000 0.447 140 Q N 0.471 120.312 119.800 0.070 0.000 2.061 140 Q HA 0.080 4.420 4.340 0.000 0.000 0.195 140 Q C 2.532 178.573 176.000 0.068 0.000 0.967 140 Q CA 1.262 57.115 55.803 0.084 0.000 0.829 140 Q CB -1.394 27.413 28.738 0.115 0.000 0.900 140 Q HN 0.620 nan 8.270 nan 0.000 0.450 141 S N 1.630 117.368 115.700 0.064 0.000 2.444 141 S HA -0.253 4.217 4.470 0.000 0.000 0.244 141 S C 1.700 176.338 174.600 0.063 0.000 1.025 141 S CA 1.801 60.036 58.200 0.059 0.000 0.995 141 S CB -0.173 63.061 63.200 0.058 0.000 0.781 141 S HN 0.438 nan 8.310 nan 0.000 0.496 142 N N 0.819 119.557 118.700 0.062 0.000 2.092 142 N HA 0.045 4.785 4.740 0.000 0.000 0.189 142 N C 1.719 177.283 175.510 0.090 0.000 1.040 142 N CA 1.832 54.921 53.050 0.065 0.000 0.845 142 N CB -0.624 37.891 38.487 0.047 0.000 1.017 142 N HN 0.445 nan 8.380 nan 0.000 0.426 143 L N 0.160 121.436 121.223 0.088 0.000 2.081 143 L HA -0.184 4.156 4.340 0.000 0.000 0.212 143 L C 2.527 179.492 176.870 0.159 0.000 1.080 143 L CA 1.310 56.229 54.840 0.132 0.000 0.754 143 L CB -0.894 41.225 42.059 0.100 0.000 0.893 143 L HN 0.282 nan 8.230 nan 0.000 0.433 144 A N 0.799 123.679 122.820 0.101 0.000 1.859 144 A HA -0.226 4.094 4.320 0.000 0.000 0.217 144 A C 2.445 180.074 177.584 0.075 0.000 1.198 144 A CA 2.150 54.232 52.037 0.074 0.000 0.629 144 A CB -1.525 17.507 19.000 0.053 0.000 0.830 144 A HN 0.454 nan 8.150 nan 0.000 0.446 145 G N -1.995 106.857 108.800 0.087 0.000 2.475 145 G HA2 -0.291 3.669 3.960 0.000 0.000 0.220 145 G HA3 -0.291 3.669 3.960 0.000 0.000 0.220 145 G C 1.500 176.464 174.900 0.107 0.000 1.125 145 G CA 1.492 46.642 45.100 0.083 0.000 0.755 145 G HN 0.681 nan 8.290 nan 0.000 0.565 146 Y N 1.418 121.736 120.300 0.030 0.000 2.130 146 Y HA 0.007 4.557 4.550 0.000 0.000 0.287 146 Y C 2.880 178.797 175.900 0.030 0.000 1.124 146 Y CA 1.702 59.821 58.100 0.031 0.000 1.118 146 Y CB -0.566 37.908 38.460 0.024 0.000 0.994 146 Y HN 0.122 nan 8.280 nan 0.000 0.497 147 R N 1.204 121.577 120.500 -0.211 0.000 2.133 147 R HA -0.257 4.083 4.340 0.000 0.000 0.245 147 R C 2.389 178.561 176.300 -0.213 0.000 1.137 147 R CA 2.103 58.040 56.100 -0.271 0.000 0.947 147 R CB -1.292 28.984 30.300 -0.041 0.000 0.865 147 R HN 0.542 nan 8.270 nan 0.000 0.437 148 A N -0.478 122.282 122.820 -0.099 0.000 1.915 148 A HA -0.246 4.074 4.320 0.000 0.000 0.220 148 A C 2.354 179.899 177.584 -0.064 0.000 1.198 148 A CA 2.432 54.432 52.037 -0.061 0.000 0.647 148 A CB -1.013 17.975 19.000 -0.020 0.000 0.825 148 A HN 0.239 nan 8.150 nan 0.000 0.456 149 V N 0.297 120.160 119.914 -0.085 0.000 2.323 149 V HA -0.211 3.909 4.120 0.000 0.000 0.244 149 V C 2.439 178.460 176.094 -0.120 0.000 1.041 149 V CA 1.544 63.830 62.300 -0.024 0.000 1.025 149 V CB -0.773 31.063 31.823 0.021 0.000 0.656 149 V HN 0.509 nan 8.190 nan 0.000 0.451 150 I N 0.792 121.184 120.570 -0.297 0.000 2.118 150 I HA -0.250 3.920 4.170 0.000 0.000 0.241 150 I C 2.314 178.365 176.117 -0.109 0.000 1.070 150 I CA 1.946 63.080 61.300 -0.275 0.000 1.327 150 I CB -1.335 36.412 38.000 -0.422 0.000 1.034 150 I HN 0.355 nan 8.210 nan 0.000 0.405 151 D N 0.590 120.940 120.400 -0.084 0.000 2.218 151 D HA -0.094 4.546 4.640 0.000 0.000 0.204 151 D C 2.216 178.572 176.300 0.093 0.000 0.976 151 D CA 1.322 55.334 54.000 0.020 0.000 0.853 151 D CB -0.321 40.491 40.800 0.019 0.000 0.939 151 D HN 0.425 nan 8.370 nan 0.000 0.481 152 G N 0.659 109.490 108.800 0.051 0.000 2.408 152 G HA2 -0.066 3.894 3.960 0.000 0.000 0.215 152 G HA3 -0.066 3.894 3.960 0.000 0.000 0.215 152 G C 1.683 176.689 174.900 0.176 0.000 1.156 152 G CA 0.789 45.946 45.100 0.096 0.000 0.793 152 G HN 0.360 nan 8.290 nan 0.000 0.535 153 A N -0.232 122.628 122.820 0.068 0.000 1.968 153 A HA 0.079 4.399 4.320 0.000 0.000 0.217 153 A C 2.108 179.733 177.584 0.069 0.000 1.169 153 A CA 1.417 53.394 52.037 -0.100 0.000 0.638 153 A CB -0.532 18.050 19.000 -0.697 0.000 0.812 153 A HN 0.436 nan 8.150 nan 0.000 0.446 154 Y N 0.783 121.067 120.300 -0.027 0.000 2.133 154 Y HA -0.112 4.438 4.550 0.000 0.000 0.287 154 Y C 1.706 177.644 175.900 0.063 0.000 1.134 154 Y CA 1.964 60.065 58.100 0.001 0.000 1.133 154 Y CB 0.054 38.510 38.460 -0.006 0.000 0.987 154 Y HN 0.252 nan 8.280 nan 0.000 0.502 155 E N 0.092 120.428 120.200 0.227 0.000 2.438 155 E HA -0.042 4.308 4.350 0.000 0.000 0.192 155 E C -0.969 175.757 176.600 0.210 0.000 1.110 155 E CA 0.155 56.648 56.400 0.156 0.000 0.893 155 E CB -0.658 29.155 29.700 0.187 0.000 0.990 155 E HN 0.157 nan 8.360 nan 0.000 0.490 156 F N 0.679 120.633 119.950 0.005 0.000 2.402 156 F HA 0.418 4.945 4.527 0.000 0.000 0.355 156 F C 0.822 176.627 175.800 0.008 0.000 1.123 156 F CA -1.871 56.158 58.000 0.048 0.000 1.021 156 F CB 1.240 40.343 39.000 0.172 0.000 1.160 156 F HN -0.123 nan 8.300 nan 0.000 0.451 157 A N 6.439 129.197 122.820 -0.103 0.000 2.263 157 A HA 0.131 4.451 4.320 0.000 0.000 0.205 157 A C 0.904 178.201 177.584 -0.478 0.000 1.226 157 A CA 0.570 52.458 52.037 -0.249 0.000 0.810 157 A CB -0.524 18.405 19.000 -0.118 0.000 0.784 157 A HN 0.715 nan 8.150 nan 0.000 0.486 158 R N -2.147 117.770 120.500 -0.971 0.000 2.867 158 R HA 0.659 4.999 4.340 0.000 0.000 0.268 158 R C -0.664 175.369 176.300 -0.445 0.000 1.014 158 R CA -0.340 55.289 56.100 -0.785 0.000 0.946 158 R CB 1.862 31.559 30.300 -1.005 0.000 1.208 158 R HN 0.206 nan 8.270 nan 0.000 0.477 159 A N 0.993 123.723 122.820 -0.150 0.000 2.306 159 A HA 0.405 4.726 4.320 0.000 0.000 0.314 159 A C 0.001 177.748 177.584 0.270 0.000 1.164 159 A CA -0.399 51.669 52.037 0.052 0.000 0.822 159 A CB 0.251 19.261 19.000 0.017 0.000 1.130 159 A HN 0.640 nan 8.150 nan 0.000 0.496 160 F N 1.899 121.898 119.950 0.081 0.000 2.074 160 F HA 0.052 4.579 4.527 0.000 0.000 0.293 160 F C -0.953 174.890 175.800 0.072 0.000 1.116 160 F CA 0.493 58.566 58.000 0.121 0.000 1.212 160 F CB -1.011 38.057 39.000 0.114 0.000 0.998 160 F HN 0.330 nan 8.300 nan 0.000 0.471 161 P HA -0.045 nan 4.420 nan 0.000 0.268 161 P C -0.212 177.144 177.300 0.093 0.000 1.204 161 P CA 0.015 63.202 63.100 0.146 0.000 0.768 161 P CB 0.541 32.311 31.700 0.116 0.000 0.842 162 M N 4.552 124.191 119.600 0.065 0.000 2.228 162 M HA 0.286 4.766 4.480 0.000 0.000 0.351 162 M C -0.772 175.549 176.300 0.036 0.000 1.233 162 M CA 0.703 56.029 55.300 0.042 0.000 1.129 162 M CB -0.076 32.542 32.600 0.030 0.000 1.604 162 M HN 0.293 nan 8.290 nan 0.000 0.457 163 M N 6.537 126.153 119.600 0.026 0.000 2.164 163 M HA 0.350 4.830 4.480 0.000 0.000 0.260 163 M C -1.297 175.010 176.300 0.013 0.000 0.974 163 M CA -0.447 54.865 55.300 0.020 0.000 1.020 163 M CB 2.051 34.663 32.600 0.020 0.000 1.903 163 M HN 0.614 nan 8.290 nan 0.000 0.469 164 M N 2.973 122.580 119.600 0.012 0.000 2.227 164 M HA 0.334 4.814 4.480 0.000 0.000 0.349 164 M C 0.301 176.605 176.300 0.006 0.000 1.443 164 M CA 0.302 55.607 55.300 0.008 0.000 1.110 164 M CB -0.184 32.421 32.600 0.008 0.000 1.773 164 M HN 0.762 nan 8.290 nan 0.000 0.463 165 T N -0.609 113.947 114.554 0.004 0.000 2.838 165 T HA 0.709 5.059 4.350 0.000 0.000 0.292 165 T C 0.918 175.619 174.700 0.001 0.000 1.113 165 T CA -0.316 61.785 62.100 0.002 0.000 1.008 165 T CB 1.730 70.599 68.868 0.001 0.000 1.259 165 T HN 0.562 nan 8.240 nan 0.000 0.520 166 A N 0.739 123.559 122.820 -0.000 0.000 1.908 166 A HA 0.192 4.512 4.320 0.000 0.000 0.218 166 A C 2.499 180.082 177.584 -0.002 0.000 1.181 166 A CA 2.236 54.273 52.037 -0.001 0.000 0.627 166 A CB -1.522 17.477 19.000 -0.001 0.000 0.818 166 A HN 1.423 nan 8.150 nan 0.000 0.445 167 A N -1.889 120.929 122.820 -0.003 0.000 2.067 167 A HA 0.462 4.782 4.320 0.000 0.000 0.217 167 A C 1.273 178.854 177.584 -0.004 0.000 1.156 167 A CA 1.574 53.608 52.037 -0.005 0.000 0.683 167 A CB -0.587 18.409 19.000 -0.007 0.000 0.808 167 A HN 1.914 nan 8.150 nan 0.000 0.455 168 G N -2.883 105.915 108.800 -0.003 0.000 2.356 168 G HA2 0.334 4.294 3.960 0.000 0.000 0.300 168 G HA3 0.334 4.294 3.960 0.000 0.000 0.300 168 G C -0.778 174.121 174.900 -0.001 0.000 1.331 168 G CA -0.214 44.885 45.100 -0.002 0.000 0.905 168 G HN 0.178 nan 8.290 nan 0.000 0.587 169 T N 1.002 115.556 114.554 0.000 0.000 2.875 169 T HA 0.414 4.764 4.350 0.000 0.000 0.307 169 T C 0.595 175.297 174.700 0.003 0.000 1.013 169 T CA 0.146 62.248 62.100 0.003 0.000 0.970 169 T CB 0.836 69.706 68.868 0.004 0.000 0.986 169 T HN 1.426 nan 8.240 nan 0.000 0.536 170 V N 7.709 127.625 119.914 0.003 0.000 2.446 170 V HA 0.280 4.400 4.120 0.000 0.000 0.276 170 V C -2.079 174.023 176.094 0.013 0.000 1.030 170 V CA -1.950 60.352 62.300 0.003 0.000 1.033 170 V CB 0.385 32.208 31.823 0.000 0.000 0.993 170 V HN 0.530 nan 8.190 nan 0.000 0.477 171 P HA 0.326 nan 4.420 nan 0.000 0.274 171 P C -2.771 174.550 177.300 0.035 0.000 1.231 171 P CA -1.579 61.532 63.100 0.020 0.000 0.790 171 P CB 0.643 32.352 31.700 0.016 0.000 0.951 172 P HA 0.156 nan 4.420 nan 0.000 0.274 172 P C -0.500 176.808 177.300 0.014 0.000 1.231 172 P CA -0.186 62.935 63.100 0.036 0.000 0.790 172 P CB 0.601 32.310 31.700 0.015 0.000 0.951 173 A N 3.479 126.280 122.820 -0.031 0.000 2.322 173 A HA 0.362 4.682 4.320 0.000 0.000 0.269 173 A C 0.297 177.747 177.584 -0.223 0.000 1.094 173 A CA -0.629 51.347 52.037 -0.101 0.000 0.807 173 A CB 0.136 18.955 19.000 -0.301 0.000 1.047 173 A HN 0.468 nan 8.150 nan 0.000 0.487 174 R N 1.605 121.993 120.500 -0.186 0.000 2.215 174 R HA 0.444 4.784 4.340 0.000 0.000 0.336 174 R C -0.519 175.632 176.300 -0.249 0.000 0.996 174 R CA -0.423 55.569 56.100 -0.180 0.000 0.847 174 R CB 1.053 31.286 30.300 -0.111 0.000 1.127 174 R HN 0.528 nan 8.270 nan 0.000 0.465 175 V N 3.486 123.241 119.914 -0.264 0.000 3.561 175 V HA 0.491 4.611 4.120 0.000 0.000 0.290 175 V C 0.244 176.220 176.094 -0.197 0.000 1.052 175 V CA -0.897 61.252 62.300 -0.252 0.000 0.973 175 V CB 1.150 32.837 31.823 -0.227 0.000 1.243 175 V HN 0.634 nan 8.190 nan 0.000 0.432 176 L N 1.404 122.511 121.223 -0.192 0.000 3.688 176 L HA 0.346 4.686 4.340 0.000 0.000 0.258 176 L C -1.373 175.330 176.870 -0.279 0.000 0.993 176 L CA -0.396 54.282 54.840 -0.270 0.000 1.283 176 L CB 1.455 43.350 42.059 -0.273 0.000 1.960 176 L HN 0.593 nan 8.230 nan 0.000 0.652 177 V N 2.637 122.372 119.914 -0.298 0.000 2.394 177 V HA 0.596 4.716 4.120 0.000 0.000 0.282 177 V C -1.008 174.891 176.094 -0.325 0.000 1.031 177 V CA -0.059 62.122 62.300 -0.199 0.000 0.881 177 V CB 1.531 33.298 31.823 -0.093 0.000 0.982 177 V HN 0.527 nan 8.190 nan 0.000 0.451 178 F N 5.227 125.132 119.950 -0.074 0.000 2.371 178 F HA 0.796 5.323 4.527 0.000 0.000 0.363 178 F C 0.974 176.746 175.800 -0.046 0.000 1.122 178 F CA 0.577 58.530 58.000 -0.077 0.000 1.129 178 F CB 1.169 40.121 39.000 -0.080 0.000 1.173 178 F HN 1.168 nan 8.300 nan 0.000 0.489 179 G N 2.307 111.159 108.800 0.085 0.000 3.421 179 G HA2 0.036 3.996 3.960 0.000 0.000 0.686 179 G HA3 0.036 3.996 3.960 0.000 0.000 0.686 179 G C -1.395 173.537 174.900 0.053 0.000 1.056 179 G CA -1.156 43.993 45.100 0.082 0.000 0.891 179 G HN 0.586 nan 8.290 nan 0.000 0.514 180 V N 3.264 123.220 119.914 0.070 0.000 2.204 180 V HA 0.741 4.861 4.120 0.000 0.000 0.264 180 V C 1.162 177.307 176.094 0.085 0.000 1.106 180 V CA 0.467 62.811 62.300 0.073 0.000 0.947 180 V CB 0.339 32.222 31.823 0.100 0.000 1.164 180 V HN 1.378 nan 8.190 nan 0.000 0.461 181 G N 0.939 109.784 108.800 0.075 0.000 3.107 181 G HA2 0.484 4.444 3.960 0.000 0.000 0.232 181 G HA3 0.484 4.444 3.960 0.000 0.000 0.232 181 G C 0.894 175.835 174.900 0.068 0.000 1.339 181 G CA -0.112 45.035 45.100 0.077 0.000 1.033 181 G HN 0.103 nan 8.290 nan 0.000 0.567 182 V N 0.862 120.817 119.914 0.068 0.000 2.277 182 V HA -0.318 3.803 4.120 0.000 0.000 0.255 182 V C 3.187 179.317 176.094 0.061 0.000 1.074 182 V CA 3.139 65.476 62.300 0.061 0.000 1.058 182 V CB -1.208 30.651 31.823 0.060 0.000 0.656 182 V HN 0.806 nan 8.190 nan 0.000 0.449 183 A N 0.061 122.917 122.820 0.061 0.000 1.878 183 A HA 0.128 4.448 4.320 0.000 0.000 0.213 183 A C 2.390 180.010 177.584 0.059 0.000 1.192 183 A CA 1.348 53.422 52.037 0.062 0.000 0.619 183 A CB -1.120 17.913 19.000 0.055 0.000 0.837 183 A HN 0.552 nan 8.150 nan 0.000 0.446 184 G N -0.346 108.486 108.800 0.053 0.000 2.498 184 G HA2 -0.077 3.883 3.960 0.000 0.000 0.219 184 G HA3 -0.077 3.883 3.960 0.000 0.000 0.219 184 G C 1.456 176.381 174.900 0.042 0.000 1.119 184 G CA 0.969 46.094 45.100 0.042 0.000 0.766 184 G HN 0.412 nan 8.290 nan 0.000 0.552 185 L N -0.957 120.298 121.223 0.053 0.000 2.102 185 L HA 0.033 4.373 4.340 0.000 0.000 0.202 185 L C 2.868 179.775 176.870 0.061 0.000 1.076 185 L CA 0.835 55.708 54.840 0.054 0.000 0.761 185 L CB -0.337 41.755 42.059 0.054 0.000 0.921 185 L HN 0.144 nan 8.230 nan 0.000 0.444 186 Q N 0.422 120.265 119.800 0.071 0.000 2.135 186 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 186 Q C 2.123 178.192 176.000 0.115 0.000 0.981 186 Q CA 2.001 57.861 55.803 0.095 0.000 0.856 186 Q CB -0.274 28.529 28.738 0.108 0.000 0.902 186 Q HN 0.452 nan 8.270 nan 0.000 0.425 187 A N -0.125 122.748 122.820 0.088 0.000 1.898 187 A HA -0.121 4.199 4.320 0.000 0.000 0.216 187 A C 2.148 179.773 177.584 0.070 0.000 1.181 187 A CA 1.304 53.386 52.037 0.076 0.000 0.620 187 A CB -0.646 18.382 19.000 0.046 0.000 0.819 187 A HN 0.440 nan 8.150 nan 0.000 0.442 188 I N -0.358 120.242 120.570 0.050 0.000 2.179 188 I HA -0.289 3.881 4.170 0.000 0.000 0.242 188 I C 3.027 179.180 176.117 0.060 0.000 1.088 188 I CA 1.002 62.324 61.300 0.037 0.000 1.357 188 I CB -0.377 37.638 38.000 0.026 0.000 1.051 188 I HN 0.387 nan 8.210 nan 0.000 0.409 189 A N 0.391 123.254 122.820 0.071 0.000 1.873 189 A HA -0.262 4.058 4.320 0.000 0.000 0.218 189 A C 2.373 180.020 177.584 0.105 0.000 1.193 189 A CA 2.796 54.879 52.037 0.077 0.000 0.629 189 A CB -1.237 17.807 19.000 0.074 0.000 0.826 189 A HN 0.392 nan 8.150 nan 0.000 0.447 190 T N 0.165 114.805 114.554 0.144 0.000 2.737 190 T HA 0.018 4.368 4.350 0.000 0.000 0.265 190 T C 2.175 176.986 174.700 0.185 0.000 1.038 190 T CA 1.607 63.822 62.100 0.191 0.000 1.144 190 T CB -0.506 68.518 68.868 0.260 0.000 0.866 190 T HN 0.622 nan 8.240 nan 0.000 0.434 191 A N 1.343 124.268 122.820 0.175 0.000 2.125 191 A HA -0.092 4.228 4.320 0.000 0.000 0.219 191 A C 2.270 179.957 177.584 0.171 0.000 1.156 191 A CA 1.182 53.354 52.037 0.225 0.000 0.671 191 A CB -0.303 18.761 19.000 0.108 0.000 0.794 191 A HN 0.286 nan 8.150 nan 0.000 0.459 192 K N -0.441 120.030 120.400 0.119 0.000 2.067 192 K HA -0.012 4.308 4.320 0.000 0.000 0.203 192 K C 2.208 178.872 176.600 0.106 0.000 1.048 192 K CA 0.857 57.198 56.287 0.089 0.000 0.954 192 K CB -0.233 32.304 32.500 0.063 0.000 0.737 192 K HN 0.451 nan 8.250 nan 0.000 0.444 193 R N 1.039 121.607 120.500 0.114 0.000 2.115 193 R HA -0.104 4.236 4.340 0.000 0.000 0.239 193 R C 2.203 178.576 176.300 0.122 0.000 1.133 193 R CA 1.451 57.613 56.100 0.104 0.000 0.935 193 R CB -0.701 29.663 30.300 0.105 0.000 0.853 193 R HN 0.118 nan 8.270 nan 0.000 0.433 194 L N 0.473 121.797 121.223 0.169 0.000 2.740 194 L HA -0.016 4.324 4.340 0.000 0.000 0.242 194 L C 1.104 178.112 176.870 0.230 0.000 1.175 194 L CA 0.729 55.689 54.840 0.200 0.000 0.859 194 L CB -0.714 41.491 42.059 0.245 0.000 0.992 194 L HN 0.628 nan 8.230 nan 0.000 0.454 195 G N -0.378 108.520 108.800 0.164 0.000 2.147 195 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 195 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 195 G C 0.341 175.297 174.900 0.094 0.000 1.005 195 G CA 0.067 45.237 45.100 0.117 0.000 0.713 195 G HN 0.591 nan 8.290 nan 0.000 0.515 196 A N -0.971 121.896 122.820 0.079 0.000 2.272 196 A HA 0.777 5.098 4.320 0.000 0.000 0.275 196 A C 0.525 178.074 177.584 -0.058 0.000 1.096 196 A CA 0.139 52.139 52.037 -0.063 0.000 0.822 196 A CB 1.179 20.026 19.000 -0.255 0.000 1.088 196 A HN 1.143 nan 8.150 nan 0.000 0.495 197 V N 1.951 121.807 119.914 -0.098 0.000 2.288 197 V HA 0.251 4.371 4.120 0.000 0.000 0.266 197 V C -0.052 175.985 176.094 -0.095 0.000 1.048 197 V CA -0.349 61.908 62.300 -0.071 0.000 0.842 197 V CB 0.298 32.084 31.823 -0.062 0.000 1.064 197 V HN 0.560 nan 8.190 nan 0.000 0.472 198 V N 5.743 125.612 119.914 -0.075 0.000 2.834 198 V HA 0.538 4.658 4.120 0.000 0.000 0.301 198 V C 0.115 176.152 176.094 -0.094 0.000 1.066 198 V CA -0.289 61.957 62.300 -0.089 0.000 1.052 198 V CB 1.481 33.270 31.823 -0.057 0.000 1.021 198 V HN 0.792 nan 8.190 nan 0.000 0.480 199 M N 2.271 121.786 119.600 -0.140 0.000 2.531 199 M HA 0.809 5.289 4.480 0.000 0.000 0.286 199 M C -0.645 175.499 176.300 -0.261 0.000 1.232 199 M CA 0.047 55.240 55.300 -0.178 0.000 0.877 199 M CB 2.364 34.844 32.600 -0.201 0.000 1.726 199 M HN 0.936 nan 8.290 nan 0.000 0.463 200 A N 0.483 123.103 122.820 -0.334 0.000 2.588 200 A HA 0.962 5.282 4.320 0.000 0.000 0.290 200 A C -1.187 175.965 177.584 -0.720 0.000 1.136 200 A CA -0.501 51.272 52.037 -0.440 0.000 0.681 200 A CB 1.809 20.661 19.000 -0.246 0.000 1.282 200 A HN 0.724 nan 8.150 nan 0.000 0.421 201 T N -0.676 113.468 114.554 -0.684 0.000 2.802 201 T HA 0.622 4.972 4.350 0.000 0.000 0.311 201 T C -2.501 172.017 174.700 -0.303 0.000 1.405 201 T CA -0.223 61.399 62.100 -0.796 0.000 1.016 201 T CB 1.882 70.448 68.868 -0.503 0.000 1.352 201 T HN 1.004 nan 8.240 nan 0.000 0.498 202 D N 0.077 120.453 120.400 -0.040 0.000 2.728 202 D HA 0.207 4.847 4.640 0.000 0.000 0.249 202 D C 1.170 177.663 176.300 0.321 0.000 1.225 202 D CA -0.023 54.093 54.000 0.194 0.000 0.748 202 D CB 1.679 42.629 40.800 0.250 0.000 1.326 202 D HN 0.469 nan 8.370 nan 0.000 0.426 203 V N 0.629 120.714 119.914 0.285 0.000 2.591 203 V HA 0.202 4.322 4.120 0.000 0.000 0.249 203 V C 1.048 177.260 176.094 0.197 0.000 1.053 203 V CA 0.712 63.198 62.300 0.310 0.000 1.068 203 V CB -0.446 31.551 31.823 0.290 0.000 0.689 203 V HN 0.350 nan 8.190 nan 0.000 0.462 204 R N 1.344 121.949 120.500 0.175 0.000 2.891 204 R HA 0.564 4.904 4.340 0.000 0.000 0.248 204 R C 1.462 177.823 176.300 0.102 0.000 1.439 204 R CA 0.426 56.596 56.100 0.117 0.000 1.288 204 R CB 0.536 30.902 30.300 0.110 0.000 1.212 204 R HN 0.462 nan 8.270 nan 0.000 0.605 205 A N 2.407 125.266 122.820 0.064 0.000 2.148 205 A HA -0.209 4.111 4.320 0.000 0.000 0.222 205 A C 1.716 179.256 177.584 -0.072 0.000 1.161 205 A CA 1.737 53.753 52.037 -0.035 0.000 0.662 205 A CB -0.152 18.814 19.000 -0.057 0.000 0.799 205 A HN 0.692 nan 8.150 nan 0.000 0.466 206 A N -1.262 121.549 122.820 -0.015 0.000 2.604 206 A HA 0.384 4.704 4.320 0.000 0.000 0.248 206 A C 1.138 178.723 177.584 0.001 0.000 1.466 206 A CA 1.149 53.177 52.037 -0.016 0.000 1.222 206 A CB -0.769 18.233 19.000 0.004 0.000 0.945 206 A HN 0.362 nan 8.150 nan 0.000 0.600 207 T N -1.502 113.042 114.554 -0.017 0.000 3.200 207 T HA 0.038 4.388 4.350 0.000 0.000 0.259 207 T C 1.659 176.365 174.700 0.009 0.000 0.855 207 T CA 0.672 62.794 62.100 0.037 0.000 0.865 207 T CB -0.121 68.828 68.868 0.134 0.000 1.270 207 T HN 0.604 nan 8.240 nan 0.000 0.563 208 K N 2.323 122.588 120.400 -0.224 0.000 2.360 208 K HA -0.003 4.317 4.320 0.000 0.000 0.201 208 K C 1.591 178.101 176.600 -0.149 0.000 1.046 208 K CA 1.604 57.644 56.287 -0.413 0.000 0.945 208 K CB -0.266 31.472 32.500 -1.269 0.000 0.750 208 K HN 0.441 nan 8.250 nan 0.000 0.464 209 E N 1.442 121.579 120.200 -0.105 0.000 2.489 209 E HA -0.111 4.239 4.350 0.000 0.000 0.193 209 E C 1.103 177.699 176.600 -0.007 0.000 1.057 209 E CA 0.609 56.978 56.400 -0.052 0.000 0.866 209 E CB -0.039 29.629 29.700 -0.052 0.000 0.916 209 E HN 0.672 nan 8.360 nan 0.000 0.500 210 Q N 0.305 120.114 119.800 0.016 0.000 2.324 210 Q HA 0.112 4.452 4.340 0.000 0.000 0.207 210 Q C 2.231 178.265 176.000 0.057 0.000 0.928 210 Q CA 0.673 56.498 55.803 0.037 0.000 0.890 210 Q CB 0.347 29.113 28.738 0.046 0.000 1.001 210 Q HN 0.089 nan 8.270 nan 0.000 0.517 211 V N 1.750 121.720 119.914 0.094 0.000 2.759 211 V HA -0.204 3.916 4.120 0.000 0.000 0.256 211 V C 1.324 177.466 176.094 0.079 0.000 1.080 211 V CA 1.807 64.173 62.300 0.110 0.000 1.101 211 V CB -0.281 31.671 31.823 0.214 0.000 0.698 211 V HN 0.332 nan 8.190 nan 0.000 0.477 212 E N -0.826 119.410 120.200 0.061 0.000 2.364 212 E HA 0.012 4.362 4.350 0.000 0.000 0.196 212 E C 2.109 178.725 176.600 0.027 0.000 0.990 212 E CA 0.541 56.965 56.400 0.040 0.000 0.886 212 E CB 0.149 29.866 29.700 0.027 0.000 0.866 212 E HN 0.429 nan 8.360 nan 0.000 0.493 213 S N 0.548 116.263 115.700 0.025 0.000 2.561 213 S HA 0.094 4.564 4.470 0.000 0.000 0.225 213 S C 1.507 176.121 174.600 0.024 0.000 0.977 213 S CA 0.490 58.702 58.200 0.020 0.000 0.926 213 S CB 0.190 63.400 63.200 0.017 0.000 0.769 213 S HN 0.207 nan 8.310 nan 0.000 0.533 214 L N -0.280 120.961 121.223 0.030 0.000 2.664 214 L HA 0.324 4.664 4.340 0.000 0.000 0.233 214 L C 1.775 178.663 176.870 0.030 0.000 1.113 214 L CA 0.482 55.341 54.840 0.032 0.000 0.896 214 L CB 0.183 42.264 42.059 0.037 0.000 1.163 214 L HN 0.476 nan 8.230 nan 0.000 0.497 215 G N -0.112 108.705 108.800 0.028 0.000 2.339 215 G HA2 -0.222 3.738 3.960 0.000 0.000 0.209 215 G HA3 -0.222 3.738 3.960 0.000 0.000 0.209 215 G C 0.724 175.638 174.900 0.023 0.000 1.015 215 G CA -0.309 44.805 45.100 0.024 0.000 0.635 215 G HN 0.442 nan 8.290 nan 0.000 0.499 216 G N 0.669 109.483 108.800 0.024 0.000 2.491 216 G HA2 0.393 4.353 3.960 0.000 0.000 0.238 216 G HA3 0.393 4.353 3.960 0.000 0.000 0.238 216 G C 0.069 174.990 174.900 0.034 0.000 1.277 216 G CA 0.600 45.709 45.100 0.015 0.000 0.851 216 G HN 0.571 nan 8.290 nan 0.000 0.573 217 K N 1.956 122.365 120.400 0.015 0.000 2.262 217 K HA 0.249 4.569 4.320 0.000 0.000 0.282 217 K C -0.726 175.906 176.600 0.053 0.000 1.066 217 K CA -0.665 55.645 56.287 0.039 0.000 0.901 217 K CB 0.400 32.905 32.500 0.008 0.000 1.089 217 K HN 0.305 nan 8.250 nan 0.000 0.476 218 F N 5.291 125.219 119.950 -0.036 0.000 2.484 218 F HA 0.186 4.713 4.527 0.000 0.000 0.360 218 F C 0.150 175.927 175.800 -0.038 0.000 1.101 218 F CA -0.478 57.499 58.000 -0.038 0.000 1.251 218 F CB 0.572 39.561 39.000 -0.019 0.000 1.132 218 F HN 0.368 nan 8.300 nan 0.000 0.570 219 I N 5.433 125.772 120.570 -0.384 0.000 2.361 219 I HA 0.038 4.208 4.170 0.000 0.000 0.282 219 I C 0.463 176.498 176.117 -0.137 0.000 1.075 219 I CA -0.213 60.962 61.300 -0.209 0.000 1.205 219 I CB 0.141 37.984 38.000 -0.263 0.000 1.406 219 I HN 0.475 nan 8.210 nan 0.000 0.481 220 T N 6.714 121.409 114.554 0.234 0.000 3.162 220 T HA 0.262 4.612 4.350 0.000 0.000 0.264 220 T C 0.124 174.946 174.700 0.203 0.000 0.959 220 T CA -0.322 62.004 62.100 0.376 0.000 1.118 220 T CB -0.664 68.401 68.868 0.329 0.000 0.979 220 T HN 0.347 nan 8.240 nan 0.000 0.679 221 V N 2.576 122.599 119.914 0.181 0.000 2.364 221 V HA 0.449 4.569 4.120 0.000 0.000 0.272 221 V C 0.096 176.381 176.094 0.319 0.000 1.036 221 V CA -1.561 60.848 62.300 0.182 0.000 0.880 221 V CB 0.393 32.277 31.823 0.101 0.000 0.991 221 V HN 0.683 nan 8.190 nan 0.000 0.460 222 D N 4.524 125.067 120.400 0.238 0.000 3.184 222 D HA -0.005 4.635 4.640 0.000 0.000 0.193 222 D C 0.078 176.464 176.300 0.143 0.000 1.050 222 D CA 2.026 56.129 54.000 0.171 0.000 0.735 222 D CB 0.129 40.999 40.800 0.118 0.000 1.142 222 D HN 1.144 nan 8.370 nan 0.000 0.515 223 D N -0.816 119.630 120.400 0.076 0.000 2.992 223 D HA 0.197 4.837 4.640 0.000 0.000 0.372 223 D C -0.155 176.142 176.300 -0.005 0.000 1.374 223 D CA -0.534 53.484 54.000 0.029 0.000 0.769 223 D CB 0.206 41.040 40.800 0.056 0.000 1.215 223 D HN 0.180 nan 8.370 nan 0.000 0.473 224 E N 0.729 120.920 120.200 -0.014 0.000 4.032 224 E HA 0.446 4.796 4.350 0.000 0.000 0.574 224 E C 1.779 178.361 176.600 -0.029 0.000 0.258 224 E CA 0.547 56.935 56.400 -0.019 0.000 3.629 224 E CB -0.304 29.390 29.700 -0.011 0.000 2.366 224 E HN 0.263 nan 8.360 nan 0.000 0.316 225 A N 0.387 123.189 122.820 -0.030 0.000 1.903 225 A HA 0.055 4.375 4.320 0.000 0.000 0.217 225 A C 1.857 179.418 177.584 -0.038 0.000 1.387 225 A CA 1.062 53.081 52.037 -0.030 0.000 0.604 225 A CB -0.660 18.326 19.000 -0.023 0.000 1.043 225 A HN 0.458 nan 8.150 nan 0.000 0.481 226 M N -0.564 119.012 119.600 -0.040 0.000 2.639 226 M HA 0.082 4.562 4.480 0.000 0.000 0.220 226 M C 1.310 177.567 176.300 -0.072 0.000 1.155 226 M CA 0.635 55.908 55.300 -0.045 0.000 1.003 226 M CB -0.098 32.480 32.600 -0.036 0.000 1.725 226 M HN 0.401 nan 8.290 nan 0.000 0.489 227 K N 0.709 121.059 120.400 -0.082 0.000 1.995 227 K HA 0.025 4.345 4.320 0.000 0.000 0.207 227 K C 1.192 177.687 176.600 -0.175 0.000 1.041 227 K CA 2.029 58.236 56.287 -0.134 0.000 0.942 227 K CB -0.082 32.359 32.500 -0.098 0.000 0.731 227 K HN 0.340 nan 8.250 nan 0.000 0.439 228 T N -2.238 112.254 114.554 -0.105 0.000 3.296 228 T HA 0.504 4.854 4.350 0.000 0.000 0.285 228 T C 0.027 174.708 174.700 -0.032 0.000 1.014 228 T CA -0.227 61.829 62.100 -0.074 0.000 0.920 228 T CB 0.722 69.578 68.868 -0.021 0.000 1.143 228 T HN 0.165 nan 8.240 nan 0.000 0.522 229 A N 1.750 124.547 122.820 -0.037 0.000 3.091 229 A HA 0.455 4.775 4.320 0.000 0.000 0.264 229 A C 0.769 178.347 177.584 -0.010 0.000 1.673 229 A CA -0.502 51.523 52.037 -0.020 0.000 1.362 229 A CB -0.195 18.791 19.000 -0.023 0.000 1.137 229 A HN 0.363 nan 8.150 nan 0.000 0.617 230 E N 0.119 120.323 120.200 0.005 0.000 2.685 230 E HA 0.059 4.409 4.350 0.000 0.000 0.208 230 E C 0.087 176.718 176.600 0.052 0.000 0.996 230 E CA 0.089 56.505 56.400 0.026 0.000 1.054 230 E CB 0.144 29.862 29.700 0.030 0.000 1.075 230 E HN 0.457 nan 8.360 nan 0.000 0.460 231 T N 0.858 115.435 114.554 0.038 0.000 3.324 231 T HA 0.183 4.533 4.350 0.000 0.000 0.250 231 T C 0.870 175.582 174.700 0.020 0.000 1.059 231 T CA 0.125 62.251 62.100 0.043 0.000 0.951 231 T CB -0.219 68.665 68.868 0.027 0.000 1.030 231 T HN 0.209 nan 8.240 nan 0.000 0.576 232 A N 1.657 124.493 122.820 0.026 0.000 2.498 232 A HA 0.321 4.641 4.320 0.000 0.000 0.287 232 A C 1.517 179.073 177.584 -0.047 0.000 1.000 232 A CA 0.507 52.547 52.037 0.006 0.000 1.036 232 A CB -1.282 17.739 19.000 0.035 0.000 0.842 232 A HN 0.986 nan 8.150 nan 0.000 0.474 233 G N 1.855 110.616 108.800 -0.065 0.000 2.357 233 G HA2 0.157 4.117 3.960 0.000 0.000 0.282 233 G HA3 0.157 4.117 3.960 0.000 0.000 0.282 233 G C 1.579 176.347 174.900 -0.219 0.000 0.910 233 G CA 1.288 46.320 45.100 -0.114 0.000 1.267 233 G HN 2.988 nan 8.290 nan 0.000 0.476 234 G N -0.181 108.520 108.800 -0.164 0.000 4.013 234 G HA2 0.068 4.028 3.960 0.000 0.000 0.255 234 G HA3 0.068 4.028 3.960 0.000 0.000 0.255 234 G C 0.391 175.240 174.900 -0.085 0.000 1.765 234 G CA 0.445 45.423 45.100 -0.203 0.000 1.396 234 G HN 1.995 nan 8.290 nan 0.000 0.605 235 Y N 0.275 120.592 120.300 0.030 0.000 2.618 235 Y HA 0.917 5.467 4.550 0.000 0.000 0.326 235 Y C 0.518 176.440 175.900 0.036 0.000 1.168 235 Y CA -1.504 56.618 58.100 0.036 0.000 1.269 235 Y CB 0.267 38.750 38.460 0.038 0.000 1.388 235 Y HN 1.119 nan 8.280 nan 0.000 0.528 236 A N 0.968 123.972 122.820 0.306 0.000 2.269 236 A HA 0.788 5.108 4.320 0.000 0.000 0.319 236 A C -0.641 177.037 177.584 0.157 0.000 1.110 236 A CA -0.777 51.373 52.037 0.188 0.000 0.847 236 A CB 0.728 19.810 19.000 0.137 0.000 1.161 236 A HN 0.724 nan 8.150 nan 0.000 0.497 237 K N 0.281 120.751 120.400 0.116 0.000 2.313 237 K HA 0.459 4.779 4.320 0.000 0.000 0.235 237 K C -0.207 176.436 176.600 0.071 0.000 1.035 237 K CA -0.644 55.694 56.287 0.086 0.000 0.868 237 K CB 0.649 33.198 32.500 0.083 0.000 1.232 237 K HN 0.776 nan 8.250 nan 0.000 0.459 238 E N 0.725 120.959 120.200 0.058 0.000 2.521 238 E HA -0.152 4.198 4.350 0.000 0.000 0.270 238 E C 0.424 177.070 176.600 0.076 0.000 1.082 238 E CA 0.590 57.028 56.400 0.063 0.000 0.997 238 E CB 0.292 30.020 29.700 0.047 0.000 0.990 238 E HN 0.318 nan 8.360 nan 0.000 0.458 239 M N 0.039 119.705 119.600 0.111 0.000 2.879 239 M HA 0.202 4.682 4.480 0.000 0.000 0.241 239 M C 0.596 176.970 176.300 0.124 0.000 1.523 239 M CA 0.865 56.248 55.300 0.138 0.000 1.195 239 M CB 0.015 32.825 32.600 0.350 0.000 1.277 239 M HN 0.676 nan 8.290 nan 0.000 0.557 240 G N 1.397 110.277 108.800 0.133 0.000 3.187 240 G HA2 -0.087 3.873 3.960 0.000 0.000 0.682 240 G HA3 -0.087 3.873 3.960 0.000 0.000 0.682 240 G C 0.161 175.129 174.900 0.114 0.000 1.266 240 G CA -0.497 44.663 45.100 0.100 0.000 0.902 240 G HN 0.204 nan 8.290 nan 0.000 0.589 241 E N 0.216 120.456 120.200 0.067 0.000 2.355 241 E HA -0.234 4.116 4.350 0.000 0.000 0.209 241 E C 1.878 178.514 176.600 0.060 0.000 1.050 241 E CA 1.962 58.389 56.400 0.046 0.000 0.843 241 E CB 0.170 29.885 29.700 0.025 0.000 0.742 241 E HN 0.821 nan 8.360 nan 0.000 0.489 242 E N -1.061 119.192 120.200 0.088 0.000 2.046 242 E HA -0.146 4.204 4.350 0.000 0.000 0.190 242 E C 1.968 178.665 176.600 0.163 0.000 0.982 242 E CA 0.486 56.944 56.400 0.097 0.000 0.800 242 E CB -0.188 29.563 29.700 0.085 0.000 0.756 242 E HN 0.156 nan 8.360 nan 0.000 0.449 243 F N 2.464 122.421 119.950 0.011 0.000 2.046 243 F HA -0.221 4.307 4.527 0.000 0.000 0.297 243 F C 2.181 177.989 175.800 0.014 0.000 1.123 243 F CA 1.520 59.531 58.000 0.017 0.000 1.199 243 F CB -0.515 38.499 39.000 0.023 0.000 0.972 243 F HN -0.044 nan 8.300 nan 0.000 0.474 244 R N 0.845 121.324 120.500 -0.034 0.000 2.134 244 R HA -0.239 4.101 4.340 0.000 0.000 0.248 244 R C 2.194 178.411 176.300 -0.139 0.000 1.143 244 R CA 1.840 57.837 56.100 -0.172 0.000 0.957 244 R CB -1.522 28.735 30.300 -0.071 0.000 0.867 244 R HN 0.359 nan 8.270 nan 0.000 0.441 245 K N 0.560 120.928 120.400 -0.054 0.000 2.515 245 K HA -0.047 4.273 4.320 0.000 0.000 0.196 245 K C 1.841 178.417 176.600 -0.039 0.000 1.038 245 K CA 0.725 56.986 56.287 -0.043 0.000 0.967 245 K CB 0.196 32.688 32.500 -0.013 0.000 0.780 245 K HN -0.027 nan 8.250 nan 0.000 0.483 246 K N 0.499 120.874 120.400 -0.041 0.000 2.190 246 K HA -0.068 4.252 4.320 0.000 0.000 0.202 246 K C 1.874 178.427 176.600 -0.078 0.000 1.045 246 K CA 0.523 56.803 56.287 -0.011 0.000 0.976 246 K CB 0.102 32.656 32.500 0.090 0.000 0.849 246 K HN 0.191 nan 8.250 nan 0.000 0.468 247 Q N 0.649 120.304 119.800 -0.242 0.000 1.943 247 Q HA -0.183 4.157 4.340 0.000 0.000 0.213 247 Q C 1.500 177.393 176.000 -0.177 0.000 1.017 247 Q CA 2.479 58.053 55.803 -0.382 0.000 0.874 247 Q CB -0.339 27.913 28.738 -0.811 0.000 0.960 247 Q HN 0.261 nan 8.270 nan 0.000 0.417 248 A N 0.267 122.988 122.820 -0.164 0.000 2.239 248 A HA -0.104 4.216 4.320 0.000 0.000 0.209 248 A C 1.726 179.272 177.584 -0.063 0.000 1.171 248 A CA 0.954 52.934 52.037 -0.094 0.000 0.768 248 A CB -0.364 18.558 19.000 -0.129 0.000 0.790 248 A HN 0.546 nan 8.150 nan 0.000 0.478 249 E N 0.886 121.049 120.200 -0.062 0.000 2.016 249 E HA -0.023 4.327 4.350 0.000 0.000 0.190 249 E C 1.603 178.191 176.600 -0.021 0.000 0.985 249 E CA 1.465 57.844 56.400 -0.035 0.000 0.802 249 E CB -0.309 29.378 29.700 -0.022 0.000 0.762 249 E HN 0.406 nan 8.360 nan 0.000 0.448 250 A N 0.782 123.592 122.820 -0.016 0.000 2.411 250 A HA 0.194 4.514 4.320 0.000 0.000 0.251 250 A C 1.428 179.006 177.584 -0.011 0.000 1.317 250 A CA 0.547 52.580 52.037 -0.007 0.000 0.904 250 A CB -0.283 18.722 19.000 0.007 0.000 0.993 250 A HN 0.173 nan 8.150 nan 0.000 0.504 251 V N -3.743 116.166 119.914 -0.008 0.000 3.528 251 V HA 0.232 4.352 4.120 0.000 0.000 0.294 251 V C 1.505 177.610 176.094 0.018 0.000 1.404 251 V CA 0.713 63.016 62.300 0.004 0.000 1.065 251 V CB -0.529 31.334 31.823 0.066 0.000 0.904 251 V HN 0.409 nan 8.190 nan 0.000 0.435 252 L N 0.469 121.694 121.223 0.003 0.000 2.240 252 L HA 0.159 4.499 4.340 0.000 0.000 0.211 252 L C 2.156 179.021 176.870 -0.009 0.000 1.106 252 L CA 1.193 56.031 54.840 -0.002 0.000 0.793 252 L CB -0.276 41.774 42.059 -0.016 0.000 0.927 252 L HN 0.187 nan 8.230 nan 0.000 0.446 253 K N 0.047 120.440 120.400 -0.012 0.000 2.643 253 K HA -0.048 4.272 4.320 0.000 0.000 0.193 253 K C 0.657 177.244 176.600 -0.021 0.000 1.027 253 K CA 0.269 56.547 56.287 -0.014 0.000 1.033 253 K CB 0.198 32.691 32.500 -0.011 0.000 0.827 253 K HN 0.427 nan 8.250 nan 0.000 0.500 254 E N -0.092 120.093 120.200 -0.025 0.000 2.879 254 E HA 0.053 4.403 4.350 0.000 0.000 0.206 254 E C 1.579 178.158 176.600 -0.035 0.000 0.969 254 E CA 0.016 56.392 56.400 -0.040 0.000 1.496 254 E CB -0.248 29.411 29.700 -0.068 0.000 1.454 254 E HN 0.164 nan 8.360 nan 0.000 0.750 255 L N 2.329 123.545 121.223 -0.012 0.000 2.187 255 L HA -0.096 4.244 4.340 0.000 0.000 0.213 255 L C 2.073 178.938 176.870 -0.008 0.000 1.100 255 L CA 1.507 56.352 54.840 0.008 0.000 0.765 255 L CB -0.154 41.947 42.059 0.070 0.000 0.904 255 L HN 0.049 nan 8.230 nan 0.000 0.437 256 V N -3.135 116.772 119.914 -0.011 0.000 3.383 256 V HA -0.125 3.995 4.120 0.000 0.000 0.272 256 V C 1.811 177.898 176.094 -0.013 0.000 1.181 256 V CA 1.584 63.877 62.300 -0.013 0.000 1.171 256 V CB -0.984 30.831 31.823 -0.013 0.000 0.800 256 V HN 0.533 nan 8.190 nan 0.000 0.515 257 K N -0.487 119.901 120.400 -0.020 0.000 2.474 257 K HA 0.208 4.528 4.320 0.000 0.000 0.204 257 K C 0.681 177.259 176.600 -0.037 0.000 1.220 257 K CA 0.180 56.453 56.287 -0.022 0.000 0.966 257 K CB 0.407 32.892 32.500 -0.025 0.000 1.049 257 K HN 0.429 nan 8.250 nan 0.000 0.554 258 T N 2.957 117.481 114.554 -0.051 0.000 2.908 258 T HA -0.018 4.332 4.350 0.000 0.000 0.301 258 T C 0.518 175.159 174.700 -0.098 0.000 1.019 258 T CA 0.530 62.580 62.100 -0.085 0.000 1.152 258 T CB 0.621 69.445 68.868 -0.075 0.000 0.966 258 T HN 0.087 nan 8.240 nan 0.000 0.540 259 D N 1.797 122.101 120.400 -0.161 0.000 2.277 259 D HA 0.179 4.819 4.640 0.000 0.000 0.209 259 D C 0.528 176.555 176.300 -0.454 0.000 0.970 259 D CA 0.714 54.574 54.000 -0.234 0.000 0.874 259 D CB 0.657 41.372 40.800 -0.142 0.000 0.982 259 D HN 0.448 nan 8.370 nan 0.000 0.504 260 I N 0.955 121.284 120.570 -0.402 0.000 2.534 260 I HA 0.375 4.545 4.170 0.000 0.000 0.286 260 I C -1.152 174.854 176.117 -0.184 0.000 1.094 260 I CA -0.741 60.356 61.300 -0.339 0.000 1.055 260 I CB 2.233 39.999 38.000 -0.389 0.000 1.225 260 I HN -0.229 nan 8.210 nan 0.000 0.435 261 A N 8.121 130.885 122.820 -0.093 0.000 2.291 261 A HA 0.777 5.097 4.320 0.000 0.000 0.311 261 A C -0.624 176.989 177.584 0.049 0.000 1.224 261 A CA -0.410 51.632 52.037 0.009 0.000 0.821 261 A CB 0.688 19.754 19.000 0.110 0.000 1.172 261 A HN 0.663 nan 8.150 nan 0.000 0.494 262 I N 2.425 123.029 120.570 0.057 0.000 2.385 262 I HA 0.417 4.587 4.170 0.000 0.000 0.294 262 I C 0.353 176.563 176.117 0.155 0.000 0.988 262 I CA -0.291 61.046 61.300 0.062 0.000 1.265 262 I CB 2.191 40.204 38.000 0.023 0.000 1.388 262 I HN 0.713 nan 8.210 nan 0.000 0.480 263 T N 0.135 114.749 114.554 0.101 0.000 2.809 263 T HA 0.434 4.784 4.350 0.000 0.000 0.284 263 T C 0.202 174.934 174.700 0.055 0.000 0.992 263 T CA -0.546 61.618 62.100 0.107 0.000 0.957 263 T CB 1.415 70.281 68.868 -0.004 0.000 0.942 263 T HN 0.758 nan 8.240 nan 0.000 0.439 264 T N -0.968 113.629 114.554 0.072 0.000 3.144 264 T HA 0.552 4.902 4.350 0.000 0.000 0.290 264 T C 0.755 175.479 174.700 0.040 0.000 0.966 264 T CA -0.028 62.099 62.100 0.045 0.000 0.907 264 T CB 0.021 68.919 68.868 0.049 0.000 1.152 264 T HN 0.982 nan 8.240 nan 0.000 0.532 265 A N 1.904 124.751 122.820 0.045 0.000 2.440 265 A HA 0.739 5.059 4.320 0.000 0.000 0.251 265 A C -0.146 177.441 177.584 0.004 0.000 1.089 265 A CA -0.249 51.809 52.037 0.035 0.000 0.779 265 A CB 0.164 19.194 19.000 0.049 0.000 1.022 265 A HN 0.594 nan 8.150 nan 0.000 0.492 266 L N 1.189 122.407 121.223 -0.008 0.000 2.397 266 L HA 0.604 4.944 4.340 0.000 0.000 0.251 266 L C -0.708 176.126 176.870 -0.058 0.000 1.064 266 L CA -0.651 54.165 54.840 -0.040 0.000 0.859 266 L CB 2.099 44.121 42.059 -0.061 0.000 1.468 266 L HN 0.617 nan 8.230 nan 0.000 0.411 267 I N 1.298 121.816 120.570 -0.087 0.000 2.834 267 I HA 0.176 4.346 4.170 0.000 0.000 0.276 267 I C -2.402 173.635 176.117 -0.134 0.000 1.522 267 I CA -1.122 60.120 61.300 -0.097 0.000 0.858 267 I CB 1.496 39.482 38.000 -0.024 0.000 1.585 267 I HN 0.272 nan 8.210 nan 0.000 0.574 268 P HA -0.192 nan 4.420 nan 0.000 0.271 268 P C 1.169 178.418 177.300 -0.085 0.000 1.145 268 P CA 1.951 64.916 63.100 -0.225 0.000 0.751 268 P CB 0.420 31.841 31.700 -0.465 0.000 0.742 269 G N 0.637 109.408 108.800 -0.047 0.000 2.328 269 G HA2 -0.264 3.696 3.960 0.000 0.000 0.256 269 G HA3 -0.264 3.696 3.960 0.000 0.000 0.256 269 G C 0.323 175.216 174.900 -0.012 0.000 1.014 269 G CA 0.631 45.723 45.100 -0.014 0.000 0.620 269 G HN 0.613 nan 8.290 nan 0.000 0.530 270 K N 0.434 120.822 120.400 -0.021 0.000 2.331 270 K HA 0.596 4.916 4.320 0.000 0.000 0.238 270 K C -2.517 174.072 176.600 -0.019 0.000 1.058 270 K CA -1.526 54.753 56.287 -0.013 0.000 0.871 270 K CB 1.215 33.711 32.500 -0.006 0.000 1.292 270 K HN 0.149 nan 8.250 nan 0.000 0.470 271 P HA 0.210 nan 4.420 nan 0.000 0.280 271 P C -0.760 176.527 177.300 -0.021 0.000 1.244 271 P CA -0.351 62.739 63.100 -0.017 0.000 0.784 271 P CB 0.689 32.381 31.700 -0.014 0.000 0.913 272 A N 6.505 129.311 122.820 -0.025 0.000 2.584 272 A HA 0.151 4.471 4.320 0.000 0.000 0.239 272 A C -1.644 175.922 177.584 -0.030 0.000 1.043 272 A CA -0.650 51.370 52.037 -0.028 0.000 0.756 272 A CB -1.232 17.750 19.000 -0.030 0.000 0.963 272 A HN 0.471 nan 8.150 nan 0.000 0.511 273 P HA 0.170 nan 4.420 nan 0.000 0.271 273 P C -0.365 176.897 177.300 -0.063 0.000 1.226 273 P CA -0.046 63.035 63.100 -0.032 0.000 0.765 273 P CB 0.813 32.505 31.700 -0.013 0.000 0.835 274 V N 5.536 125.406 119.914 -0.073 0.000 2.572 274 V HA 0.007 4.127 4.120 0.000 0.000 0.291 274 V C 1.612 177.611 176.094 -0.157 0.000 1.039 274 V CA 0.621 62.856 62.300 -0.108 0.000 1.055 274 V CB 0.395 32.164 31.823 -0.091 0.000 0.969 274 V HN 0.526 nan 8.190 nan 0.000 0.482 275 L N 5.229 126.309 121.223 -0.239 0.000 2.854 275 L HA 0.399 4.739 4.340 0.000 0.000 0.249 275 L C -0.078 176.505 176.870 -0.479 0.000 1.091 275 L CA 0.138 54.750 54.840 -0.379 0.000 0.935 275 L CB 0.581 42.333 42.059 -0.511 0.000 1.367 275 L HN 0.381 nan 8.230 nan 0.000 0.524 276 I N 1.538 121.869 120.570 -0.399 0.000 2.410 276 I HA 0.274 4.444 4.170 0.000 0.000 0.286 276 I C -0.008 175.985 176.117 -0.206 0.000 1.009 276 I CA 0.027 61.128 61.300 -0.333 0.000 1.111 276 I CB 1.398 39.203 38.000 -0.325 0.000 1.262 276 I HN 0.061 nan 8.210 nan 0.000 0.443 277 T N 0.919 115.370 114.554 -0.173 0.000 2.925 277 T HA 0.393 4.743 4.350 0.000 0.000 0.285 277 T C 0.995 175.613 174.700 -0.137 0.000 1.021 277 T CA -0.676 61.344 62.100 -0.134 0.000 1.042 277 T CB 2.228 71.027 68.868 -0.115 0.000 1.037 277 T HN 0.543 nan 8.240 nan 0.000 0.481 278 E N 0.361 120.484 120.200 -0.127 0.000 2.208 278 E HA -0.272 4.078 4.350 0.000 0.000 0.202 278 E C 1.793 178.250 176.600 -0.239 0.000 1.014 278 E CA 1.504 57.791 56.400 -0.188 0.000 0.819 278 E CB 0.018 29.644 29.700 -0.123 0.000 0.735 278 E HN 0.802 nan 8.360 nan 0.000 0.469 279 E N 0.075 120.181 120.200 -0.157 0.000 2.150 279 E HA -0.175 4.175 4.350 0.000 0.000 0.193 279 E C 1.925 178.445 176.600 -0.134 0.000 0.985 279 E CA 0.876 57.195 56.400 -0.135 0.000 0.814 279 E CB 0.090 29.735 29.700 -0.091 0.000 0.752 279 E HN 0.334 nan 8.360 nan 0.000 0.466 280 M N -0.329 119.191 119.600 -0.133 0.000 2.299 280 M HA -0.057 4.423 4.480 0.000 0.000 0.264 280 M C 2.076 178.303 176.300 -0.121 0.000 1.095 280 M CA 0.478 55.711 55.300 -0.112 0.000 1.165 280 M CB 0.172 32.706 32.600 -0.111 0.000 1.349 280 M HN -0.103 nan 8.290 nan 0.000 0.446 281 V N 0.590 120.411 119.914 -0.153 0.000 3.440 281 V HA -0.147 3.973 4.120 0.000 0.000 0.274 281 V C 1.229 177.208 176.094 -0.190 0.000 1.207 281 V CA 1.419 63.632 62.300 -0.144 0.000 1.183 281 V CB -1.515 30.224 31.823 -0.139 0.000 0.837 281 V HN 0.493 nan 8.190 nan 0.000 0.532 282 T N -1.332 113.097 114.554 -0.208 0.000 3.043 282 T HA 0.170 4.520 4.350 0.000 0.000 0.272 282 T C 1.365 176.019 174.700 -0.077 0.000 0.990 282 T CA -0.107 61.882 62.100 -0.184 0.000 0.897 282 T CB 0.323 69.023 68.868 -0.279 0.000 1.111 282 T HN 0.449 nan 8.240 nan 0.000 0.529 283 K N 0.431 120.792 120.400 -0.066 0.000 2.412 283 K HA 0.388 4.708 4.320 0.000 0.000 0.202 283 K C 0.299 176.885 176.600 -0.024 0.000 1.102 283 K CA -0.020 56.244 56.287 -0.038 0.000 1.027 283 K CB 0.565 33.041 32.500 -0.040 0.000 0.931 283 K HN 0.251 nan 8.250 nan 0.000 0.557 284 M N 2.677 122.261 119.600 -0.027 0.000 2.251 284 M HA 0.041 4.521 4.480 0.000 0.000 0.346 284 M C 0.217 176.520 176.300 0.004 0.000 1.499 284 M CA 0.024 55.316 55.300 -0.014 0.000 1.128 284 M CB 0.413 33.001 32.600 -0.020 0.000 1.809 284 M HN -0.116 nan 8.290 nan 0.000 0.464 285 K N 6.950 127.356 120.400 0.009 0.000 2.550 285 K HA 0.059 4.379 4.320 0.000 0.000 0.280 285 K C -2.320 174.303 176.600 0.038 0.000 0.987 285 K CA -0.739 55.562 56.287 0.023 0.000 1.048 285 K CB 0.207 32.723 32.500 0.027 0.000 0.879 285 K HN 0.357 nan 8.250 nan 0.000 0.491 286 P HA -0.025 nan 4.420 nan 0.000 0.266 286 P C 0.566 177.914 177.300 0.079 0.000 1.193 286 P CA 0.811 63.944 63.100 0.055 0.000 0.770 286 P CB 0.458 32.185 31.700 0.045 0.000 0.836 287 G N 1.148 110.002 108.800 0.090 0.000 2.254 287 G HA2 -0.227 3.733 3.960 0.000 0.000 0.225 287 G HA3 -0.227 3.733 3.960 0.000 0.000 0.225 287 G C 0.470 175.473 174.900 0.173 0.000 1.003 287 G CA 0.171 45.358 45.100 0.146 0.000 0.622 287 G HN 0.640 nan 8.290 nan 0.000 0.507 288 S N -0.567 115.185 115.700 0.087 0.000 2.572 288 S HA 0.435 4.905 4.470 0.000 0.000 0.262 288 S C 0.316 174.894 174.600 -0.036 0.000 1.375 288 S CA 0.705 58.895 58.200 -0.017 0.000 0.996 288 S CB 1.658 64.840 63.200 -0.030 0.000 0.892 288 S HN 1.136 nan 8.310 nan 0.000 0.562 289 V N 1.718 121.559 119.914 -0.122 0.000 2.760 289 V HA 0.498 4.618 4.120 0.000 0.000 0.309 289 V C -0.698 175.346 176.094 -0.082 0.000 1.077 289 V CA -0.535 61.717 62.300 -0.081 0.000 0.910 289 V CB 1.725 33.496 31.823 -0.087 0.000 1.008 289 V HN 0.722 nan 8.190 nan 0.000 0.424 290 I N 5.043 125.581 120.570 -0.054 0.000 2.439 290 I HA 0.453 4.623 4.170 0.000 0.000 0.285 290 I C -1.223 174.859 176.117 -0.059 0.000 1.021 290 I CA -0.452 60.819 61.300 -0.049 0.000 1.091 290 I CB 1.985 39.958 38.000 -0.045 0.000 1.242 290 I HN 0.437 nan 8.210 nan 0.000 0.439 291 I N 5.221 125.757 120.570 -0.055 0.000 2.313 291 I HA 0.140 4.310 4.170 0.000 0.000 0.286 291 I C 0.377 176.459 176.117 -0.058 0.000 1.091 291 I CA -0.132 61.120 61.300 -0.080 0.000 1.216 291 I CB 0.188 38.142 38.000 -0.078 0.000 1.434 291 I HN 0.428 nan 8.210 nan 0.000 0.487 292 D N 5.935 126.296 120.400 -0.066 0.000 2.348 292 D HA 0.048 4.688 4.640 0.000 0.000 0.259 292 D C 0.964 177.238 176.300 -0.043 0.000 1.296 292 D CA 0.283 54.253 54.000 -0.050 0.000 0.931 292 D CB 0.906 41.672 40.800 -0.057 0.000 1.067 292 D HN 0.480 nan 8.370 nan 0.000 0.503 293 L N 3.053 124.261 121.223 -0.024 0.000 2.492 293 L HA 0.006 4.346 4.340 0.000 0.000 0.223 293 L C 1.863 178.727 176.870 -0.010 0.000 1.132 293 L CA 0.378 55.210 54.840 -0.013 0.000 0.850 293 L CB 0.118 42.179 42.059 0.003 0.000 0.966 293 L HN 0.399 nan 8.230 nan 0.000 0.454 294 A N -1.106 121.704 122.820 -0.016 0.000 2.415 294 A HA 0.074 4.394 4.320 0.000 0.000 0.248 294 A C 1.849 179.419 177.584 -0.023 0.000 1.299 294 A CA 0.116 52.143 52.037 -0.018 0.000 0.899 294 A CB -0.163 18.824 19.000 -0.021 0.000 0.997 294 A HN 0.151 nan 8.150 nan 0.000 0.506 295 V N 0.306 120.206 119.914 -0.023 0.000 2.332 295 V HA -0.263 3.857 4.120 0.000 0.000 0.248 295 V C 1.961 178.046 176.094 -0.016 0.000 1.055 295 V CA 2.777 65.064 62.300 -0.022 0.000 1.038 295 V CB -0.382 31.429 31.823 -0.020 0.000 0.651 295 V HN 0.735 nan 8.190 nan 0.000 0.450 296 E N -0.013 120.180 120.200 -0.012 0.000 2.347 296 E HA 0.018 4.368 4.350 0.000 0.000 0.196 296 E C 1.637 178.230 176.600 -0.011 0.000 1.008 296 E CA 0.872 57.266 56.400 -0.010 0.000 0.852 296 E CB -0.140 29.554 29.700 -0.010 0.000 0.783 296 E HN 0.689 nan 8.360 nan 0.000 0.505 297 A N -0.185 122.627 122.820 -0.014 0.000 2.535 297 A HA 0.475 4.796 4.320 0.000 0.000 0.273 297 A C 1.257 178.830 177.584 -0.019 0.000 1.267 297 A CA 0.429 52.457 52.037 -0.015 0.000 0.940 297 A CB 0.312 19.302 19.000 -0.018 0.000 1.101 297 A HN 0.249 nan 8.150 nan 0.000 0.521 298 G N -1.718 107.070 108.800 -0.020 0.000 2.231 298 G HA2 0.265 4.225 3.960 0.000 0.000 0.206 298 G HA3 0.265 4.225 3.960 0.000 0.000 0.206 298 G C 1.338 176.219 174.900 -0.032 0.000 0.996 298 G CA 0.364 45.450 45.100 -0.024 0.000 0.645 298 G HN 2.328 nan 8.290 nan 0.000 0.498 299 G N -0.264 108.516 108.800 -0.033 0.000 2.881 299 G HA2 -0.022 3.938 3.960 0.000 0.000 0.681 299 G HA3 -0.022 3.938 3.960 0.000 0.000 0.681 299 G C 0.091 174.955 174.900 -0.059 0.000 1.567 299 G CA 0.393 45.468 45.100 -0.043 0.000 1.013 299 G HN 1.119 nan 8.290 nan 0.000 0.580 300 N N -1.015 117.639 118.700 -0.076 0.000 2.383 300 N HA 0.295 5.036 4.740 0.000 0.000 0.192 300 N C 0.038 175.460 175.510 -0.146 0.000 1.141 300 N CA 0.851 53.832 53.050 -0.116 0.000 0.851 300 N CB 0.571 38.979 38.487 -0.130 0.000 0.976 300 N HN 0.800 nan 8.380 nan 0.000 0.465 301 C N 0.885 120.120 119.300 -0.107 0.000 2.599 301 C HA 0.318 4.778 4.460 0.000 0.000 0.354 301 C C -1.622 173.327 174.990 -0.068 0.000 1.092 301 C CA -1.692 57.264 59.018 -0.102 0.000 1.280 301 C CB 1.191 28.869 27.740 -0.102 0.000 1.829 301 C HN 0.199 nan 8.230 nan 0.000 0.454 302 P HA -0.139 nan 4.420 nan 0.000 0.220 302 P C 1.305 178.590 177.300 -0.026 0.000 1.144 302 P CA 1.444 64.520 63.100 -0.040 0.000 0.800 302 P CB 0.235 31.911 31.700 -0.040 0.000 0.772 303 L N -1.033 120.175 121.223 -0.024 0.000 2.270 303 L HA 0.004 4.344 4.340 0.000 0.000 0.210 303 L C 1.304 178.167 176.870 -0.011 0.000 1.104 303 L CA 0.274 55.111 54.840 -0.006 0.000 0.804 303 L CB -0.661 41.405 42.059 0.011 0.000 0.937 303 L HN -0.105 nan 8.230 nan 0.000 0.450 304 S N 0.799 116.484 115.700 -0.025 0.000 2.549 304 S HA -0.002 4.468 4.470 0.000 0.000 0.278 304 S C 0.059 174.650 174.600 -0.015 0.000 1.344 304 S CA 0.332 58.517 58.200 -0.026 0.000 1.025 304 S CB 0.231 63.409 63.200 -0.036 0.000 0.851 304 S HN 0.233 nan 8.310 nan 0.000 0.530 305 E N 1.433 121.627 120.200 -0.009 0.000 2.378 305 E HA 0.189 4.539 4.350 0.000 0.000 0.282 305 E C -2.907 173.698 176.600 0.007 0.000 0.910 305 E CA -1.911 54.489 56.400 -0.001 0.000 0.816 305 E CB 1.504 31.206 29.700 0.003 0.000 1.359 305 E HN 0.336 nan 8.360 nan 0.000 0.397 306 P HA -0.157 nan 4.420 nan 0.000 0.251 306 P C 0.722 178.035 177.300 0.021 0.000 1.154 306 P CA 1.411 64.517 63.100 0.011 0.000 0.805 306 P CB 0.381 32.083 31.700 0.002 0.000 0.759 307 G N 2.546 111.373 108.800 0.044 0.000 2.909 307 G HA2 -0.148 3.812 3.960 0.000 0.000 0.198 307 G HA3 -0.148 3.812 3.960 0.000 0.000 0.198 307 G C -0.038 174.911 174.900 0.082 0.000 1.124 307 G CA -0.155 44.973 45.100 0.047 0.000 0.796 307 G HN 0.690 nan 8.290 nan 0.000 0.489 308 K N 0.128 120.576 120.400 0.080 0.000 2.409 308 K HA 0.743 5.063 4.320 0.000 0.000 0.252 308 K C -0.748 175.906 176.600 0.090 0.000 1.036 308 K CA -0.976 55.371 56.287 0.100 0.000 0.871 308 K CB 1.725 34.258 32.500 0.055 0.000 1.374 308 K HN 0.166 nan 8.250 nan 0.000 0.459 309 I N 2.279 122.908 120.570 0.099 0.000 2.395 309 I HA 0.183 4.353 4.170 0.000 0.000 0.289 309 I C -0.282 175.858 176.117 0.037 0.000 1.023 309 I CA -0.841 60.495 61.300 0.059 0.000 1.350 309 I CB 1.494 39.548 38.000 0.091 0.000 1.409 309 I HN 0.104 nan 8.210 nan 0.000 0.507 310 V N 7.302 127.227 119.914 0.019 0.000 2.495 310 V HA 0.363 4.483 4.120 0.000 0.000 0.298 310 V C 0.019 176.121 176.094 0.014 0.000 1.031 310 V CA -0.669 61.640 62.300 0.014 0.000 0.871 310 V CB 2.147 33.975 31.823 0.008 0.000 0.988 310 V HN 0.392 nan 8.190 nan 0.000 0.432 311 V N 5.343 125.264 119.914 0.011 0.000 2.472 311 V HA 0.717 4.837 4.120 0.000 0.000 0.290 311 V C -0.142 175.948 176.094 -0.006 0.000 1.037 311 V CA -0.650 61.657 62.300 0.011 0.000 0.908 311 V CB 1.726 33.555 31.823 0.010 0.000 0.985 311 V HN 0.772 nan 8.190 nan 0.000 0.454 312 K N 2.507 122.911 120.400 0.006 0.000 2.569 312 K HA 0.355 4.675 4.320 0.000 0.000 0.259 312 K C -0.244 176.381 176.600 0.042 0.000 0.932 312 K CA -0.720 55.539 56.287 -0.046 0.000 0.833 312 K CB 1.325 33.834 32.500 0.016 0.000 1.340 312 K HN 0.853 nan 8.250 nan 0.000 0.429 313 H N 0.497 119.564 119.070 -0.006 0.000 2.861 313 H HA -0.248 4.308 4.556 0.000 0.000 0.289 313 H C 0.856 176.184 175.328 -0.001 0.000 1.176 313 H CA 1.550 57.594 56.048 -0.006 0.000 1.146 313 H CB -1.059 28.696 29.762 -0.011 0.000 1.330 313 H HN 1.119 nan 8.280 nan 0.000 0.379 314 G N -1.335 107.502 108.800 0.062 0.000 2.176 314 G HA2 -0.309 3.651 3.960 0.000 0.000 0.253 314 G HA3 -0.309 3.651 3.960 0.000 0.000 0.253 314 G C 0.276 175.209 174.900 0.054 0.000 0.979 314 G CA 0.291 45.421 45.100 0.050 0.000 0.641 314 G HN 0.482 nan 8.290 nan 0.000 0.530 315 V N 0.799 120.750 119.914 0.063 0.000 2.547 315 V HA 0.545 4.665 4.120 0.000 0.000 0.299 315 V C 0.442 176.558 176.094 0.036 0.000 1.040 315 V CA -0.908 61.420 62.300 0.047 0.000 0.913 315 V CB 1.803 33.651 31.823 0.041 0.000 0.992 315 V HN 0.270 nan 8.190 nan 0.000 0.449 316 K N 4.067 124.485 120.400 0.029 0.000 2.201 316 K HA 0.533 4.853 4.320 0.000 0.000 0.278 316 K C -1.047 175.553 176.600 0.000 0.000 1.027 316 K CA -0.577 55.724 56.287 0.023 0.000 0.909 316 K CB 1.255 33.776 32.500 0.037 0.000 1.062 316 K HN 0.385 nan 8.250 nan 0.000 0.465 317 I N 4.321 124.888 120.570 -0.005 0.000 2.557 317 I HA 0.103 4.273 4.170 0.000 0.000 0.277 317 I C -0.065 176.022 176.117 -0.050 0.000 1.106 317 I CA -0.780 60.504 61.300 -0.027 0.000 1.180 317 I CB 0.563 38.553 38.000 -0.017 0.000 1.392 317 I HN 0.279 nan 8.210 nan 0.000 0.506 318 V N 4.107 123.965 119.914 -0.093 0.000 2.599 318 V HA 0.296 4.416 4.120 0.000 0.000 0.300 318 V C 1.266 177.240 176.094 -0.201 0.000 1.034 318 V CA 0.215 62.391 62.300 -0.206 0.000 1.115 318 V CB 0.814 32.433 31.823 -0.339 0.000 0.934 318 V HN 0.907 nan 8.190 nan 0.000 0.485 319 G N 3.083 111.781 108.800 -0.169 0.000 4.803 319 G HA2 0.229 4.189 3.960 0.000 0.000 0.266 319 G HA3 0.229 4.189 3.960 0.000 0.000 0.266 319 G C -0.065 174.847 174.900 0.020 0.000 1.111 319 G CA -0.490 44.567 45.100 -0.072 0.000 0.874 319 G HN 0.713 nan 8.290 nan 0.000 0.555 320 H N 1.322 120.383 119.070 -0.015 0.000 2.871 320 H HA 0.261 4.817 4.556 0.000 0.000 0.355 320 H C 1.028 176.341 175.328 -0.024 0.000 1.092 320 H CA 0.562 56.597 56.048 -0.022 0.000 1.420 320 H CB 0.812 30.556 29.762 -0.029 0.000 1.400 320 H HN 0.321 nan 8.280 nan 0.000 0.604 321 T N -1.330 113.288 114.554 0.106 0.000 2.929 321 T HA 0.255 4.605 4.350 0.000 0.000 0.284 321 T C 0.444 175.155 174.700 0.018 0.000 1.014 321 T CA -0.996 61.127 62.100 0.037 0.000 1.051 321 T CB 0.868 69.742 68.868 0.010 0.000 1.028 321 T HN 0.642 nan 8.240 nan 0.000 0.485 322 N N 0.612 119.309 118.700 -0.005 0.000 2.727 322 N HA -0.155 4.585 4.740 0.000 0.000 0.251 322 N C 0.820 176.326 175.510 -0.006 0.000 1.040 322 N CA 0.696 53.732 53.050 -0.023 0.000 0.712 322 N CB -1.353 37.106 38.487 -0.047 0.000 0.912 322 N HN 0.559 nan 8.380 nan 0.000 0.545 323 V N 0.034 119.958 119.914 0.017 0.000 2.282 323 V HA -0.227 3.893 4.120 0.000 0.000 0.249 323 V C -0.387 175.718 176.094 0.018 0.000 1.057 323 V CA 2.338 64.657 62.300 0.031 0.000 1.032 323 V CB -0.989 30.856 31.823 0.036 0.000 0.645 323 V HN 0.397 nan 8.190 nan 0.000 0.447 324 P HA -0.171 nan 4.420 nan 0.000 0.217 324 P C 1.845 179.140 177.300 -0.008 0.000 1.148 324 P CA 1.988 65.095 63.100 0.013 0.000 0.834 324 P CB -0.101 31.603 31.700 0.007 0.000 0.783 325 S N -1.614 114.068 115.700 -0.030 0.000 2.650 325 S HA 0.067 4.537 4.470 0.000 0.000 0.219 325 S C 1.278 175.855 174.600 -0.038 0.000 0.960 325 S CA 0.130 58.303 58.200 -0.046 0.000 0.925 325 S CB -0.663 62.499 63.200 -0.064 0.000 0.775 325 S HN 0.058 nan 8.310 nan 0.000 0.525 326 R N -0.123 120.365 120.500 -0.021 0.000 2.427 326 R HA 0.270 4.610 4.340 0.000 0.000 0.262 326 R C 0.097 176.397 176.300 0.001 0.000 0.943 326 R CA 0.155 56.240 56.100 -0.026 0.000 1.081 326 R CB 0.765 31.053 30.300 -0.020 0.000 1.166 326 R HN 0.283 nan 8.270 nan 0.000 0.534 327 V N -1.378 118.545 119.914 0.015 0.000 3.537 327 V HA 0.152 4.272 4.120 0.000 0.000 0.315 327 V C 1.290 177.395 176.094 0.018 0.000 1.541 327 V CA 0.269 62.594 62.300 0.042 0.000 1.160 327 V CB 0.937 32.813 31.823 0.090 0.000 0.998 327 V HN 0.204 nan 8.190 nan 0.000 0.473 328 A N 0.939 123.755 122.820 -0.005 0.000 2.225 328 A HA -0.204 4.116 4.320 0.000 0.000 0.222 328 A C 2.205 179.781 177.584 -0.014 0.000 1.170 328 A CA 2.552 54.577 52.037 -0.021 0.000 0.672 328 A CB -0.179 18.797 19.000 -0.040 0.000 0.802 328 A HN 0.868 nan 8.150 nan 0.000 0.481 329 A N -1.019 121.799 122.820 -0.003 0.000 1.903 329 A HA -0.005 4.315 4.320 0.000 0.000 0.213 329 A C 1.867 179.453 177.584 0.003 0.000 1.185 329 A CA 1.473 53.509 52.037 -0.001 0.000 0.628 329 A CB -0.214 18.786 19.000 0.001 0.000 0.830 329 A HN 0.414 nan 8.150 nan 0.000 0.446 330 D N -0.164 120.241 120.400 0.007 0.000 2.162 330 D HA 0.108 4.748 4.640 0.000 0.000 0.205 330 D C 2.220 178.529 176.300 0.015 0.000 0.964 330 D CA 1.233 55.235 54.000 0.004 0.000 0.847 330 D CB -0.300 40.496 40.800 -0.007 0.000 0.988 330 D HN 0.325 nan 8.370 nan 0.000 0.480 331 A N 0.522 123.355 122.820 0.022 0.000 2.032 331 A HA -0.167 4.153 4.320 0.000 0.000 0.221 331 A C 2.382 179.994 177.584 0.046 0.000 1.165 331 A CA 1.722 53.781 52.037 0.036 0.000 0.645 331 A CB -0.359 18.658 19.000 0.028 0.000 0.807 331 A HN 0.128 nan 8.150 nan 0.000 0.453 332 S N -0.176 115.536 115.700 0.019 0.000 2.336 332 S HA -0.025 4.445 4.470 0.000 0.000 0.216 332 S C -0.271 174.363 174.600 0.056 0.000 1.032 332 S CA 1.310 59.520 58.200 0.017 0.000 0.973 332 S CB -1.051 62.139 63.200 -0.016 0.000 0.888 332 S HN 0.399 nan 8.310 nan 0.000 0.455 333 P HA -0.085 nan 4.420 nan 0.000 0.218 333 P C 1.166 178.486 177.300 0.033 0.000 1.146 333 P CA 0.977 64.098 63.100 0.035 0.000 0.820 333 P CB -0.080 31.634 31.700 0.023 0.000 0.778 334 L N -2.913 118.335 121.223 0.042 0.000 2.044 334 L HA -0.112 4.229 4.340 0.000 0.000 0.205 334 L C 2.325 179.205 176.870 0.016 0.000 1.075 334 L CA 1.259 56.112 54.840 0.022 0.000 0.747 334 L CB -0.891 41.184 42.059 0.026 0.000 0.903 334 L HN -0.054 nan 8.230 nan 0.000 0.435 335 F N 0.989 120.888 119.950 -0.086 0.000 2.161 335 F HA -0.272 4.255 4.527 0.000 0.000 0.300 335 F C 2.476 178.150 175.800 -0.211 0.000 1.089 335 F CA 1.296 59.219 58.000 -0.128 0.000 1.282 335 F CB -0.065 38.868 39.000 -0.111 0.000 1.010 335 F HN 0.027 nan 8.300 nan 0.000 0.485 336 A N 0.130 123.002 122.820 0.086 0.000 1.908 336 A HA -0.246 4.074 4.320 0.000 0.000 0.218 336 A C 2.185 179.652 177.584 -0.195 0.000 1.181 336 A CA 2.116 54.117 52.037 -0.059 0.000 0.627 336 A CB -0.574 18.441 19.000 0.025 0.000 0.818 336 A HN 0.484 nan 8.150 nan 0.000 0.445 337 K N -0.837 119.495 120.400 -0.113 0.000 2.098 337 K HA -0.031 4.289 4.320 0.000 0.000 0.203 337 K C 1.708 178.216 176.600 -0.153 0.000 1.051 337 K CA 1.140 57.373 56.287 -0.090 0.000 0.957 337 K CB -0.246 32.233 32.500 -0.034 0.000 0.738 337 K HN 0.412 nan 8.250 nan 0.000 0.447 338 N N 1.161 119.729 118.700 -0.221 0.000 2.247 338 N HA -0.166 4.574 4.740 0.000 0.000 0.189 338 N C 1.515 176.839 175.510 -0.310 0.000 1.009 338 N CA 1.019 53.910 53.050 -0.264 0.000 0.872 338 N CB -0.110 38.137 38.487 -0.400 0.000 0.980 338 N HN 0.114 nan 8.380 nan 0.000 0.436 339 L N -0.362 120.572 121.223 -0.483 0.000 2.049 339 L HA 0.002 4.342 4.340 0.000 0.000 0.203 339 L C 2.185 179.008 176.870 -0.078 0.000 1.074 339 L CA 0.574 55.068 54.840 -0.577 0.000 0.749 339 L CB -0.538 40.593 42.059 -1.547 0.000 0.907 339 L HN 0.203 nan 8.230 nan 0.000 0.439 340 L N 0.254 121.464 121.223 -0.023 0.000 2.127 340 L HA -0.184 4.156 4.340 0.000 0.000 0.211 340 L C 1.430 178.427 176.870 0.211 0.000 1.089 340 L CA 1.308 56.360 54.840 0.354 0.000 0.757 340 L CB -0.272 41.959 42.059 0.287 0.000 0.899 340 L HN 0.368 nan 8.230 nan 0.000 0.434 341 N N -0.650 118.120 118.700 0.116 0.000 2.441 341 N HA -0.029 4.711 4.740 0.000 0.000 0.225 341 N C 0.309 175.929 175.510 0.183 0.000 1.208 341 N CA 0.492 53.603 53.050 0.103 0.000 0.847 341 N CB 0.280 38.791 38.487 0.040 0.000 1.121 341 N HN 0.446 nan 8.380 nan 0.000 0.479 342 F N -0.746 119.239 119.950 0.057 0.000 2.360 342 F HA 0.223 4.750 4.527 0.000 0.000 0.295 342 F C 1.558 177.468 175.800 0.184 0.000 0.844 342 F CA -0.259 57.786 58.000 0.076 0.000 1.072 342 F CB -0.117 38.887 39.000 0.007 0.000 1.005 342 F HN -0.095 nan 8.300 nan 0.000 0.727 343 L N -0.005 121.479 121.223 0.435 0.000 2.131 343 L HA -0.027 4.313 4.340 0.000 0.000 0.206 343 L C 1.781 178.814 176.870 0.272 0.000 1.087 343 L CA 1.820 56.886 54.840 0.377 0.000 0.767 343 L CB -0.515 41.802 42.059 0.430 0.000 0.917 343 L HN 0.165 nan 8.230 nan 0.000 0.441 344 T N 0.870 115.547 114.554 0.205 0.000 2.822 344 T HA -0.102 4.248 4.350 0.000 0.000 0.270 344 T C -0.774 173.964 174.700 0.065 0.000 1.064 344 T CA 1.588 63.769 62.100 0.134 0.000 1.131 344 T CB -0.837 68.091 68.868 0.100 0.000 0.858 344 T HN 0.388 nan 8.240 nan 0.000 0.483 345 P HA -0.044 nan 4.420 nan 0.000 0.212 345 P C 0.725 177.906 177.300 -0.199 0.000 1.180 345 P CA 1.096 64.090 63.100 -0.177 0.000 0.902 345 P CB -0.155 31.312 31.700 -0.387 0.000 0.778 346 H N -1.568 117.471 119.070 -0.052 0.000 2.566 346 H HA 0.087 4.643 4.556 0.000 0.000 0.277 346 H C 0.304 175.644 175.328 0.021 0.000 1.046 346 H CA -0.191 55.837 56.048 -0.033 0.000 1.172 346 H CB -1.522 28.201 29.762 -0.066 0.000 1.319 346 H HN -0.018 nan 8.280 nan 0.000 0.621 347 V N 1.253 121.239 119.914 0.119 0.000 2.716 347 V HA 0.139 4.259 4.120 0.000 0.000 0.304 347 V C 0.489 176.616 176.094 0.054 0.000 1.053 347 V CA -1.223 61.148 62.300 0.118 0.000 0.984 347 V CB 1.658 33.593 31.823 0.187 0.000 1.021 347 V HN 0.370 nan 8.190 nan 0.000 0.467 348 D N 1.936 122.355 120.400 0.031 0.000 2.398 348 D HA 0.257 4.897 4.640 0.000 0.000 0.247 348 D C 0.312 176.618 176.300 0.010 0.000 1.227 348 D CA -0.496 53.509 54.000 0.008 0.000 0.980 348 D CB 0.962 41.755 40.800 -0.012 0.000 1.106 348 D HN 0.287 nan 8.370 nan 0.000 0.493 349 K N -0.466 119.935 120.400 0.001 0.000 2.214 349 K HA 0.147 4.467 4.320 0.000 0.000 0.201 349 K C 0.587 177.187 176.600 -0.001 0.000 1.049 349 K CA 0.996 57.286 56.287 0.004 0.000 0.978 349 K CB 0.216 32.716 32.500 0.000 0.000 0.842 349 K HN 0.421 nan 8.250 nan 0.000 0.474 350 D N -1.340 119.055 120.400 -0.009 0.000 2.929 350 D HA -0.022 4.618 4.640 0.000 0.000 0.291 350 D C 0.483 176.768 176.300 -0.025 0.000 1.086 350 D CA 0.935 54.926 54.000 -0.014 0.000 0.971 350 D CB -0.109 40.684 40.800 -0.011 0.000 1.275 350 D HN 0.075 nan 8.370 nan 0.000 0.469 351 T N 0.489 115.028 114.554 -0.025 0.000 3.658 351 T HA 0.073 4.423 4.350 0.000 0.000 0.250 351 T C 0.086 174.759 174.700 -0.046 0.000 1.060 351 T CA -0.247 61.836 62.100 -0.030 0.000 0.962 351 T CB -0.986 67.870 68.868 -0.021 0.000 1.075 351 T HN 0.034 nan 8.240 nan 0.000 0.610 352 K N 1.331 121.692 120.400 -0.065 0.000 4.889 352 K HA -0.143 4.177 4.320 0.000 0.000 0.283 352 K C 0.024 176.557 176.600 -0.112 0.000 0.677 352 K CA 0.565 56.788 56.287 -0.105 0.000 0.756 352 K CB -1.293 31.138 32.500 -0.114 0.000 2.093 352 K HN 0.567 nan 8.250 nan 0.000 0.371 353 T N 0.940 115.421 114.554 -0.122 0.000 2.983 353 T HA 0.349 4.699 4.350 0.000 0.000 0.357 353 T C -1.622 173.043 174.700 -0.060 0.000 1.830 353 T CA -0.918 61.126 62.100 -0.093 0.000 1.080 353 T CB 0.880 69.719 68.868 -0.048 0.000 1.675 353 T HN 0.403 nan 8.240 nan 0.000 0.497 354 L N 3.796 125.007 121.223 -0.020 0.000 2.335 354 L HA 0.997 5.337 4.340 0.000 0.000 0.268 354 L C -1.343 175.574 176.870 0.078 0.000 1.016 354 L CA -0.801 54.077 54.840 0.063 0.000 0.805 354 L CB 1.749 43.881 42.059 0.122 0.000 1.311 354 L HN 0.644 nan 8.230 nan 0.000 0.456 355 V N 0.297 120.283 119.914 0.119 0.000 2.854 355 V HA 0.197 4.317 4.120 0.000 0.000 0.274 355 V C -0.776 175.392 176.094 0.123 0.000 1.423 355 V CA -0.762 61.602 62.300 0.105 0.000 0.925 355 V CB 0.943 32.813 31.823 0.078 0.000 1.116 355 V HN 0.740 nan 8.190 nan 0.000 0.459 356 M N 3.990 123.597 119.600 0.012 0.000 2.266 356 M HA 0.394 4.874 4.480 0.000 0.000 0.340 356 M C 1.271 177.601 176.300 0.050 0.000 1.486 356 M CA 0.265 55.438 55.300 -0.211 0.000 1.209 356 M CB 0.390 32.769 32.600 -0.368 0.000 1.714 356 M HN 0.652 nan 8.290 nan 0.000 0.459 357 K N 2.280 122.816 120.400 0.227 0.000 2.520 357 K HA -0.199 4.121 4.320 0.000 0.000 0.198 357 K C 1.085 177.726 176.600 0.068 0.000 1.045 357 K CA 0.598 56.960 56.287 0.125 0.000 0.934 357 K CB -0.512 32.049 32.500 0.101 0.000 0.766 357 K HN 0.689 nan 8.250 nan 0.000 0.483 358 L N -0.299 120.959 121.223 0.058 0.000 5.459 358 L HA -0.460 3.881 4.340 0.000 0.000 0.434 358 L C 1.206 178.093 176.870 0.028 0.000 0.928 358 L CA 2.496 57.363 54.840 0.045 0.000 1.385 358 L CB -0.865 41.221 42.059 0.044 0.000 1.435 358 L HN 0.354 nan 8.230 nan 0.000 0.641 359 E N -0.558 119.656 120.200 0.025 0.000 2.072 359 E HA -0.094 4.256 4.350 0.000 0.000 0.190 359 E C 0.730 177.332 176.600 0.004 0.000 0.982 359 E CA 0.621 57.026 56.400 0.009 0.000 0.803 359 E CB -0.264 29.438 29.700 0.003 0.000 0.755 359 E HN 0.659 nan 8.360 nan 0.000 0.453 360 D N 2.023 122.429 120.400 0.010 0.000 2.389 360 D HA -0.077 4.564 4.640 0.000 0.000 0.263 360 D C 0.457 176.757 176.300 0.000 0.000 1.255 360 D CA 0.078 54.077 54.000 -0.002 0.000 0.914 360 D CB 0.611 41.418 40.800 0.011 0.000 1.116 360 D HN 0.210 nan 8.370 nan 0.000 0.502 361 E N 1.313 121.510 120.200 -0.004 0.000 2.533 361 E HA -0.105 4.245 4.350 0.000 0.000 0.201 361 E C 0.902 177.520 176.600 0.030 0.000 1.097 361 E CA 0.303 56.707 56.400 0.007 0.000 0.887 361 E CB -0.143 29.559 29.700 0.004 0.000 0.855 361 E HN 0.222 nan 8.360 nan 0.000 0.540 362 T N -0.019 114.537 114.554 0.003 0.000 3.169 362 T HA 0.097 4.447 4.350 0.000 0.000 0.250 362 T C 1.019 175.735 174.700 0.027 0.000 1.111 362 T CA 0.304 62.408 62.100 0.007 0.000 1.010 362 T CB 0.297 69.058 68.868 -0.177 0.000 0.984 362 T HN 0.146 nan 8.240 nan 0.000 0.537 363 V N -0.826 119.103 119.914 0.025 0.000 3.229 363 V HA 0.106 4.226 4.120 0.000 0.000 0.239 363 V C 2.265 178.420 176.094 0.102 0.000 1.390 363 V CA 0.668 62.992 62.300 0.041 0.000 1.231 363 V CB -0.031 31.747 31.823 -0.074 0.000 1.025 363 V HN 0.402 nan 8.190 nan 0.000 0.461 364 S N 1.911 117.634 115.700 0.039 0.000 2.372 364 S HA -0.176 4.294 4.470 0.000 0.000 0.227 364 S C 1.853 176.394 174.600 -0.098 0.000 1.044 364 S CA 2.667 60.855 58.200 -0.020 0.000 1.050 364 S CB -0.504 62.681 63.200 -0.024 0.000 0.901 364 S HN 0.667 nan 8.310 nan 0.000 0.447 365 G N -1.055 107.740 108.800 -0.008 0.000 2.719 365 G HA2 0.169 4.129 3.960 0.000 0.000 0.211 365 G HA3 0.169 4.129 3.960 0.000 0.000 0.211 365 G C 0.611 175.638 174.900 0.212 0.000 1.140 365 G CA 0.449 45.569 45.100 0.033 0.000 0.790 365 G HN 0.514 nan 8.290 nan 0.000 0.529 366 T N 0.808 115.488 114.554 0.209 0.000 3.629 366 T HA 0.449 4.799 4.350 0.000 0.000 0.317 366 T C -1.116 173.838 174.700 0.423 0.000 1.690 366 T CA -0.174 62.077 62.100 0.251 0.000 1.276 366 T CB -0.113 68.872 68.868 0.196 0.000 1.205 366 T HN 0.193 nan 8.240 nan 0.000 0.824 367 C N 1.727 121.268 119.300 0.403 0.000 3.234 367 C HA 0.391 4.851 4.460 0.000 0.000 0.439 367 C C 0.688 175.857 174.990 0.298 0.000 0.946 367 C CA -0.637 58.599 59.018 0.363 0.000 1.193 367 C CB -0.028 27.948 27.740 0.393 0.000 1.579 367 C HN 0.484 nan 8.230 nan 0.000 0.614 368 V N 2.512 122.515 119.914 0.149 0.000 3.250 368 V HA 0.404 4.524 4.120 0.000 0.000 0.240 368 V C 0.815 176.940 176.094 0.051 0.000 1.275 368 V CA 0.531 62.910 62.300 0.131 0.000 1.206 368 V CB 0.370 32.217 31.823 0.039 0.000 0.976 368 V HN 0.809 nan 8.190 nan 0.000 0.467 369 T N 2.344 116.887 114.554 -0.018 0.000 2.906 369 T HA 0.485 4.835 4.350 0.000 0.000 0.302 369 T C -0.703 173.946 174.700 -0.084 0.000 1.002 369 T CA -0.225 61.854 62.100 -0.035 0.000 0.988 369 T CB 1.624 70.474 68.868 -0.029 0.000 0.972 369 T HN 0.312 nan 8.240 nan 0.000 0.447 370 R N 2.923 123.390 120.500 -0.057 0.000 2.337 370 R HA 0.300 4.640 4.340 0.000 0.000 0.319 370 R C -0.410 175.869 176.300 -0.035 0.000 0.954 370 R CA -0.297 55.759 56.100 -0.072 0.000 0.840 370 R CB 0.368 30.640 30.300 -0.047 0.000 1.164 370 R HN 0.609 nan 8.270 nan 0.000 0.472 371 D N 2.725 123.104 120.400 -0.035 0.000 3.077 371 D HA -0.187 4.453 4.640 0.000 0.000 0.217 371 D C 0.432 176.727 176.300 -0.009 0.000 1.162 371 D CA 2.029 56.020 54.000 -0.016 0.000 0.943 371 D CB -0.636 40.160 40.800 -0.007 0.000 1.122 371 D HN 0.964 nan 8.370 nan 0.000 0.413 372 G N -2.086 106.707 108.800 -0.011 0.000 3.827 372 G HA2 0.426 4.386 3.960 0.000 0.000 0.218 372 G HA3 0.426 4.386 3.960 0.000 0.000 0.218 372 G C 0.095 174.994 174.900 -0.002 0.000 0.892 372 G CA 0.653 45.751 45.100 -0.005 0.000 0.857 372 G HN 0.997 nan 8.290 nan 0.000 0.508 373 A N -0.446 122.374 122.820 -0.001 0.000 2.557 373 A HA 0.713 5.033 4.320 0.000 0.000 0.292 373 A C -0.428 177.165 177.584 0.015 0.000 1.139 373 A CA -0.349 51.693 52.037 0.008 0.000 0.665 373 A CB 0.323 19.331 19.000 0.012 0.000 1.285 373 A HN 0.984 nan 8.150 nan 0.000 0.433 374 I N 2.003 122.587 120.570 0.023 0.000 2.928 374 I HA 0.005 4.175 4.170 0.000 0.000 0.301 374 I C 1.008 177.161 176.117 0.060 0.000 1.049 374 I CA 0.300 61.625 61.300 0.041 0.000 2.558 374 I CB -0.206 37.813 38.000 0.033 0.000 1.646 374 I HN 0.508 nan 8.210 nan 0.000 1.158 375 V N 5.447 125.398 119.914 0.062 0.000 2.626 375 V HA -0.196 3.924 4.120 0.000 0.000 0.252 375 V C 1.131 177.276 176.094 0.085 0.000 1.067 375 V CA 1.093 63.426 62.300 0.055 0.000 1.081 375 V CB -0.522 31.323 31.823 0.037 0.000 0.686 375 V HN 0.760 nan 8.190 nan 0.000 0.468 376 H N 2.202 121.285 119.070 0.022 0.000 2.646 376 H HA 0.295 4.851 4.556 0.000 0.000 0.325 376 H C -1.829 173.514 175.328 0.026 0.000 1.075 376 H CA -1.759 54.308 56.048 0.031 0.000 1.421 376 H CB 1.604 31.385 29.762 0.032 0.000 1.461 376 H HN 0.215 nan 8.280 nan 0.000 0.525 377 P HA 0.099 nan 4.420 nan 0.000 0.258 377 P C -0.701 176.755 177.300 0.260 0.000 1.559 377 P CA 0.119 63.329 63.100 0.184 0.000 0.855 377 P CB -0.148 31.596 31.700 0.072 0.000 1.594 378 A N 0.000 123.020 122.820 0.333 0.000 2.254 378 A HA 0.000 4.320 4.320 0.000 0.000 0.244 378 A CA 0.000 52.092 52.037 0.092 0.000 0.836 378 A CB 0.000 18.852 19.000 -0.247 0.000 0.831 378 A HN 0.000 nan 8.150 nan 0.000 0.486