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 2fsv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIAIPKERR PGEDRVAISP EVVKKLVGLG FEVIVEQGAG VGASITDDAL DATA SEQUENCE TAAGATIAST AAQALSQADV VWKVQRPMTA EEGTDEVALI KEGAVLMCHL DATA SEQUENCE GALTNRPVVE ALTKRKITAY AMELMPRISR AQSMNILSSQ SNLAGYRAVI DATA SEQUENCE DGAYEFARAF PMMMTAAGTV PPARVLVFGV GVAGLQAIAT AKRLGAVVMA DATA SEQUENCE TDVRAATKEQ VESLGGKFIT VDXXXXXXXX XXXXXXXXXX XEFRKKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR DGAIVHPALT 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 0.000 176.353 176.300 0.089 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 2 K N 1.815 122.288 120.400 0.122 0.000 2.235 2 K HA 0.729 5.051 4.320 0.003 0.000 0.266 2 K C -1.363 175.300 176.600 0.104 0.000 0.980 2 K CA -0.559 55.796 56.287 0.115 0.000 0.849 2 K CB 2.449 34.978 32.500 0.048 0.000 1.098 2 K HN 0.588 nan 8.250 nan 0.000 0.445 3 I N 1.763 122.340 120.570 0.012 0.000 2.404 3 I HA 0.457 4.628 4.170 0.003 0.000 0.293 3 I C -1.184 174.823 176.117 -0.183 0.000 0.992 3 I CA -0.455 60.711 61.300 -0.223 0.000 1.149 3 I CB 1.281 38.863 38.000 -0.697 0.000 1.315 3 I HN 0.754 nan 8.210 nan 0.000 0.446 4 A N 7.592 130.330 122.820 -0.138 0.000 2.365 4 A HA 0.846 5.168 4.320 0.003 0.000 0.318 4 A C -1.268 176.305 177.584 -0.019 0.000 1.091 4 A CA -0.485 51.515 52.037 -0.061 0.000 0.763 4 A CB 1.207 20.198 19.000 -0.015 0.000 1.248 4 A HN 0.595 nan 8.150 nan 0.000 0.442 5 I N 3.399 123.976 120.570 0.012 0.000 2.468 5 I HA 0.434 4.605 4.170 0.003 0.000 0.284 5 I C -2.335 173.810 176.117 0.047 0.000 1.038 5 I CA -1.515 59.826 61.300 0.069 0.000 1.083 5 I CB 2.313 40.372 38.000 0.098 0.000 1.223 5 I HN 0.452 nan 8.210 nan 0.000 0.443 6 P HA 0.304 nan 4.420 nan 0.000 0.287 6 P C -0.968 176.343 177.300 0.019 0.000 1.296 6 P CA -0.937 62.180 63.100 0.028 0.000 0.811 6 P CB 1.043 32.758 31.700 0.027 0.000 1.211 7 K N 0.552 120.957 120.400 0.008 0.000 2.326 7 K HA 0.087 4.409 4.320 0.003 0.000 0.275 7 K C 0.171 176.765 176.600 -0.010 0.000 1.018 7 K CA -0.186 56.100 56.287 -0.003 0.000 0.962 7 K CB 0.206 32.704 32.500 -0.004 0.000 0.953 7 K HN 0.267 nan 8.250 nan 0.000 0.475 8 E N 3.512 123.698 120.200 -0.024 0.000 2.324 8 E HA 0.017 4.369 4.350 0.003 0.000 0.271 8 E C 0.364 176.947 176.600 -0.028 0.000 1.028 8 E CA -0.040 56.339 56.400 -0.035 0.000 0.890 8 E CB 1.093 30.757 29.700 -0.059 0.000 1.004 8 E HN 0.501 nan 8.360 nan 0.000 0.431 9 R N 1.949 122.435 120.500 -0.024 0.000 2.237 9 R HA 0.106 4.448 4.340 0.003 0.000 0.195 9 R C 0.463 176.750 176.300 -0.023 0.000 0.956 9 R CA 0.146 56.234 56.100 -0.019 0.000 1.029 9 R CB 0.134 30.426 30.300 -0.013 0.000 0.972 9 R HN 0.360 nan 8.270 nan 0.000 0.493 10 R N 1.825 122.308 120.500 -0.029 0.000 2.537 10 R HA 0.106 4.448 4.340 0.003 0.000 0.280 10 R C -2.152 174.131 176.300 -0.028 0.000 1.058 10 R CA -1.463 54.619 56.100 -0.030 0.000 1.057 10 R CB -0.216 30.061 30.300 -0.039 0.000 0.973 10 R HN -0.102 nan 8.270 nan 0.000 0.438 11 P HA -0.048 nan 4.420 nan 0.000 0.262 11 P C 0.621 177.908 177.300 -0.023 0.000 1.182 11 P CA 0.870 63.958 63.100 -0.020 0.000 0.761 11 P CB 0.616 32.307 31.700 -0.015 0.000 0.795 12 G N 1.760 110.546 108.800 -0.024 0.000 2.212 12 G HA2 -0.282 3.679 3.960 0.003 0.000 0.266 12 G HA3 -0.282 3.679 3.960 0.003 0.000 0.266 12 G C 0.268 175.146 174.900 -0.036 0.000 0.978 12 G CA 0.140 45.223 45.100 -0.028 0.000 0.632 12 G HN 0.623 nan 8.290 nan 0.000 0.537 13 E N 1.309 121.485 120.200 -0.039 0.000 2.070 13 E HA 0.487 4.839 4.350 0.003 0.000 0.282 13 E C 0.537 177.106 176.600 -0.052 0.000 1.104 13 E CA -0.283 56.086 56.400 -0.051 0.000 0.876 13 E CB 0.396 30.061 29.700 -0.060 0.000 1.055 13 E HN 0.196 nan 8.360 nan 0.000 0.401 14 D N 3.594 123.963 120.400 -0.053 0.000 2.379 14 D HA 0.082 4.723 4.640 0.003 0.000 0.208 14 D C 0.073 176.341 176.300 -0.054 0.000 1.065 14 D CA 0.045 54.017 54.000 -0.047 0.000 0.848 14 D CB 0.309 41.085 40.800 -0.041 0.000 0.949 14 D HN 0.322 nan 8.370 nan 0.000 0.509 15 R N 0.198 120.651 120.500 -0.078 0.000 2.707 15 R HA 0.469 4.811 4.340 0.003 0.000 0.270 15 R C -0.305 175.933 176.300 -0.103 0.000 1.083 15 R CA -0.246 55.794 56.100 -0.100 0.000 1.182 15 R CB 1.444 31.645 30.300 -0.164 0.000 1.084 15 R HN -0.154 nan 8.270 nan 0.000 0.528 16 V N -0.055 119.803 119.914 -0.093 0.000 2.971 16 V HA 0.485 4.607 4.120 0.003 0.000 0.309 16 V C -0.846 175.224 176.094 -0.039 0.000 1.130 16 V CA -0.503 61.763 62.300 -0.056 0.000 0.964 16 V CB 2.130 33.948 31.823 -0.008 0.000 1.029 16 V HN 0.875 nan 8.190 nan 0.000 0.427 17 A N 5.717 128.546 122.820 0.016 0.000 3.105 17 A HA 0.669 4.991 4.320 0.003 0.000 0.272 17 A C -0.263 177.475 177.584 0.256 0.000 1.466 17 A CA 0.192 52.312 52.037 0.137 0.000 1.101 17 A CB -0.846 18.268 19.000 0.189 0.000 1.065 17 A HN 0.870 nan 8.150 nan 0.000 0.643 18 I N -0.878 119.799 120.570 0.178 0.000 2.984 18 I HA 0.529 4.701 4.170 0.003 0.000 0.303 18 I C -0.597 175.592 176.117 0.119 0.000 1.381 18 I CA 0.041 61.455 61.300 0.189 0.000 0.988 18 I CB 2.340 40.431 38.000 0.150 0.000 1.307 18 I HN 0.194 nan 8.210 nan 0.000 0.460 19 S N 4.235 120.003 115.700 0.113 0.000 2.579 19 S HA 0.681 5.152 4.470 0.003 0.000 0.272 19 S C -2.681 171.956 174.600 0.063 0.000 1.141 19 S CA -1.155 57.089 58.200 0.073 0.000 0.843 19 S CB 1.989 65.229 63.200 0.066 0.000 1.122 19 S HN 0.377 nan 8.310 nan 0.000 0.468 20 P HA -0.113 nan 4.420 nan 0.000 0.216 20 P C 1.323 178.646 177.300 0.038 0.000 1.150 20 P CA 1.280 64.401 63.100 0.035 0.000 0.843 20 P CB 0.110 31.825 31.700 0.025 0.000 0.787 21 E N -0.315 119.909 120.200 0.040 0.000 2.077 21 E HA -0.132 4.220 4.350 0.003 0.000 0.193 21 E C 1.725 178.358 176.600 0.055 0.000 0.989 21 E CA 1.121 57.545 56.400 0.041 0.000 0.800 21 E CB -0.227 29.494 29.700 0.036 0.000 0.746 21 E HN -0.011 nan 8.360 nan 0.000 0.452 22 V N 0.460 120.421 119.914 0.077 0.000 2.548 22 V HA -0.183 3.939 4.120 0.003 0.000 0.249 22 V C 2.392 178.537 176.094 0.084 0.000 1.055 22 V CA 0.964 63.332 62.300 0.112 0.000 1.065 22 V CB 0.046 31.979 31.823 0.184 0.000 0.681 22 V HN 0.178 nan 8.190 nan 0.000 0.462 23 V N 0.246 120.196 119.914 0.060 0.000 2.252 23 V HA -0.365 3.757 4.120 0.003 0.000 0.249 23 V C 2.450 178.560 176.094 0.027 0.000 1.056 23 V CA 2.599 64.914 62.300 0.025 0.000 1.022 23 V CB -0.690 31.146 31.823 0.022 0.000 0.641 23 V HN 0.560 nan 8.190 nan 0.000 0.445 24 K N -0.234 120.187 120.400 0.034 0.000 2.044 24 K HA -0.240 4.082 4.320 0.003 0.000 0.210 24 K C 2.288 178.912 176.600 0.041 0.000 1.049 24 K CA 1.511 57.818 56.287 0.033 0.000 0.927 24 K CB -0.089 32.429 32.500 0.030 0.000 0.713 24 K HN 0.277 nan 8.250 nan 0.000 0.443 25 K N 0.655 121.085 120.400 0.050 0.000 2.097 25 K HA -0.101 4.221 4.320 0.003 0.000 0.205 25 K C 2.192 178.839 176.600 0.077 0.000 1.050 25 K CA 1.010 57.334 56.287 0.061 0.000 0.938 25 K CB -0.241 32.302 32.500 0.072 0.000 0.718 25 K HN 0.250 nan 8.250 nan 0.000 0.442 26 L N 0.558 121.818 121.223 0.061 0.000 2.056 26 L HA -0.149 4.193 4.340 0.003 0.000 0.207 26 L C 2.400 179.365 176.870 0.159 0.000 1.078 26 L CA 0.673 55.554 54.840 0.069 0.000 0.749 26 L CB -0.430 41.552 42.059 -0.129 0.000 0.901 26 L HN -0.129 nan 8.230 nan 0.000 0.433 27 V N 0.068 120.035 119.914 0.088 0.000 2.343 27 V HA -0.213 3.908 4.120 0.003 0.000 0.247 27 V C 2.603 178.734 176.094 0.063 0.000 1.051 27 V CA 1.967 64.313 62.300 0.077 0.000 1.036 27 V CB -1.288 30.560 31.823 0.042 0.000 0.654 27 V HN 0.581 nan 8.190 nan 0.000 0.451 28 G N -0.343 108.491 108.800 0.056 0.000 2.462 28 G HA2 -0.200 3.762 3.960 0.003 0.000 0.220 28 G HA3 -0.200 3.762 3.960 0.003 0.000 0.220 28 G C 1.454 176.380 174.900 0.042 0.000 1.121 28 G CA 0.630 45.754 45.100 0.041 0.000 0.758 28 G HN 0.513 nan 8.290 nan 0.000 0.559 29 L N 0.061 121.334 121.223 0.084 0.000 2.599 29 L HA 0.270 4.612 4.340 0.003 0.000 0.230 29 L C 1.973 178.824 176.870 -0.032 0.000 1.141 29 L CA 0.501 55.386 54.840 0.075 0.000 0.877 29 L CB 0.158 42.337 42.059 0.200 0.000 1.009 29 L HN 0.373 nan 8.230 nan 0.000 0.447 30 G N -0.816 107.968 108.800 -0.027 0.000 2.144 30 G HA2 -0.266 3.696 3.960 0.003 0.000 0.218 30 G HA3 -0.266 3.696 3.960 0.003 0.000 0.218 30 G C 0.078 174.868 174.900 -0.184 0.000 0.988 30 G CA -0.630 44.399 45.100 -0.120 0.000 0.659 30 G HN 0.137 nan 8.290 nan 0.000 0.522 31 F N 1.549 121.468 119.950 -0.051 0.000 2.389 31 F HA 0.477 5.006 4.527 0.003 0.000 0.337 31 F C 1.095 176.857 175.800 -0.062 0.000 1.112 31 F CA -0.325 57.633 58.000 -0.071 0.000 1.192 31 F CB 0.775 39.706 39.000 -0.114 0.000 1.185 31 F HN 0.058 nan 8.300 nan 0.000 0.552 32 E N 1.899 122.186 120.200 0.146 0.000 2.194 32 E HA 0.317 4.669 4.350 0.003 0.000 0.284 32 E C -1.076 175.561 176.600 0.061 0.000 1.035 32 E CA -0.507 55.938 56.400 0.075 0.000 0.836 32 E CB 1.500 31.225 29.700 0.041 0.000 1.070 32 E HN 0.218 nan 8.360 nan 0.000 0.401 33 V N 5.674 125.598 119.914 0.017 0.000 2.370 33 V HA 0.331 4.453 4.120 0.003 0.000 0.279 33 V C -0.039 176.039 176.094 -0.027 0.000 1.029 33 V CA -0.497 61.779 62.300 -0.040 0.000 0.870 33 V CB 0.634 32.425 31.823 -0.054 0.000 0.984 33 V HN 0.551 nan 8.190 nan 0.000 0.451 34 I N 5.395 125.943 120.570 -0.037 0.000 2.406 34 I HA 0.590 4.762 4.170 0.003 0.000 0.290 34 I C -0.611 175.496 176.117 -0.017 0.000 0.999 34 I CA -0.739 60.550 61.300 -0.018 0.000 1.124 34 I CB 2.049 40.043 38.000 -0.011 0.000 1.289 34 I HN 0.270 nan 8.210 nan 0.000 0.441 35 V N 4.923 124.834 119.914 -0.004 0.000 2.604 35 V HA 0.298 4.420 4.120 0.003 0.000 0.305 35 V C 0.029 176.127 176.094 0.007 0.000 1.043 35 V CA -0.839 61.464 62.300 0.005 0.000 0.888 35 V CB 1.892 33.721 31.823 0.010 0.000 0.995 35 V HN 0.756 nan 8.190 nan 0.000 0.429 36 E N 2.840 123.046 120.200 0.010 0.000 2.392 36 E HA 0.069 4.421 4.350 0.003 0.000 0.264 36 E C 0.161 176.765 176.600 0.007 0.000 1.024 36 E CA -0.327 56.078 56.400 0.008 0.000 0.903 36 E CB 0.695 30.401 29.700 0.009 0.000 0.963 36 E HN 0.735 nan 8.360 nan 0.000 0.432 37 Q N 3.015 122.818 119.800 0.005 0.000 2.262 37 Q HA -0.051 4.291 4.340 0.003 0.000 0.298 37 Q C 0.562 176.563 176.000 0.002 0.000 1.083 37 Q CA 1.094 56.899 55.803 0.004 0.000 0.962 37 Q CB -0.091 28.649 28.738 0.003 0.000 1.104 37 Q HN 0.893 nan 8.270 nan 0.000 0.376 38 G N 2.735 111.537 108.800 0.002 0.000 2.148 38 G HA2 -0.363 3.598 3.960 0.003 0.000 0.254 38 G HA3 -0.363 3.598 3.960 0.003 0.000 0.254 38 G C 0.671 175.570 174.900 -0.001 0.000 0.981 38 G CA 0.471 45.572 45.100 0.000 0.000 0.670 38 G HN 0.960 nan 8.290 nan 0.000 0.528 39 A N -0.108 122.713 122.820 0.002 0.000 1.969 39 A HA 0.387 4.709 4.320 0.003 0.000 0.218 39 A C 2.473 180.057 177.584 -0.001 0.000 1.169 39 A CA 2.211 54.249 52.037 0.002 0.000 0.635 39 A CB -0.405 18.601 19.000 0.009 0.000 0.810 39 A HN 1.590 nan 8.150 nan 0.000 0.445 40 G N -1.247 107.555 108.800 0.003 0.000 3.189 40 G HA2 0.281 4.243 3.960 0.003 0.000 0.225 40 G HA3 0.281 4.243 3.960 0.003 0.000 0.225 40 G C 1.053 175.951 174.900 -0.003 0.000 1.159 40 G CA 0.651 45.752 45.100 0.002 0.000 0.763 40 G HN 0.216 nan 8.290 nan 0.000 0.549 41 V N 1.374 121.285 119.914 -0.005 0.000 2.343 41 V HA -0.081 4.041 4.120 0.003 0.000 0.247 41 V C 3.018 179.105 176.094 -0.011 0.000 1.051 41 V CA 2.226 64.522 62.300 -0.007 0.000 1.036 41 V CB -0.646 31.173 31.823 -0.007 0.000 0.654 41 V HN 0.397 nan 8.190 nan 0.000 0.451 42 G N -0.606 108.184 108.800 -0.015 0.000 2.443 42 G HA2 -0.068 3.894 3.960 0.003 0.000 0.219 42 G HA3 -0.068 3.894 3.960 0.003 0.000 0.219 42 G C 1.316 176.204 174.900 -0.020 0.000 1.131 42 G CA 0.767 45.855 45.100 -0.021 0.000 0.775 42 G HN 0.633 nan 8.290 nan 0.000 0.547 43 A N -0.231 122.579 122.820 -0.016 0.000 2.415 43 A HA 0.534 4.856 4.320 0.003 0.000 0.248 43 A C 1.436 179.016 177.584 -0.006 0.000 1.299 43 A CA 0.866 52.895 52.037 -0.013 0.000 0.899 43 A CB -0.184 18.809 19.000 -0.011 0.000 0.997 43 A HN 0.572 nan 8.150 nan 0.000 0.506 44 S N -1.218 114.478 115.700 -0.007 0.000 3.587 44 S HA -0.165 4.307 4.470 0.003 0.000 0.337 44 S C -0.022 174.578 174.600 0.000 0.000 1.119 44 S CA 1.139 59.337 58.200 -0.004 0.000 0.976 44 S CB -1.886 61.312 63.200 -0.005 0.000 0.922 44 S HN 0.610 nan 8.310 nan 0.000 0.503 45 I N 2.256 122.828 120.570 0.002 0.000 2.390 45 I HA 0.258 4.430 4.170 0.003 0.000 0.283 45 I C 0.885 177.006 176.117 0.006 0.000 1.016 45 I CA -0.406 60.898 61.300 0.007 0.000 1.151 45 I CB 1.538 39.546 38.000 0.013 0.000 1.293 45 I HN 0.258 nan 8.210 nan 0.000 0.458 46 T N 0.022 114.580 114.554 0.006 0.000 2.849 46 T HA 0.160 4.512 4.350 0.003 0.000 0.284 46 T C 0.817 175.520 174.700 0.007 0.000 1.004 46 T CA -0.623 61.480 62.100 0.005 0.000 1.021 46 T CB 1.385 70.255 68.868 0.004 0.000 1.013 46 T HN 0.403 nan 8.240 nan 0.000 0.527 47 D N 0.587 120.990 120.400 0.005 0.000 2.123 47 D HA -0.097 4.545 4.640 0.003 0.000 0.196 47 D C 1.671 177.975 176.300 0.006 0.000 0.992 47 D CA 1.186 55.190 54.000 0.006 0.000 0.833 47 D CB -0.253 40.550 40.800 0.005 0.000 0.954 47 D HN 0.606 nan 8.370 nan 0.000 0.455 48 D N 0.292 120.696 120.400 0.006 0.000 2.144 48 D HA -0.095 4.547 4.640 0.003 0.000 0.199 48 D C 1.987 178.291 176.300 0.007 0.000 0.984 48 D CA 1.155 55.159 54.000 0.006 0.000 0.834 48 D CB -0.255 40.548 40.800 0.005 0.000 0.955 48 D HN 0.156 nan 8.370 nan 0.000 0.465 49 A N 0.435 123.259 122.820 0.008 0.000 1.972 49 A HA -0.091 4.230 4.320 0.003 0.000 0.219 49 A C 2.338 179.929 177.584 0.012 0.000 1.169 49 A CA 0.847 52.890 52.037 0.010 0.000 0.635 49 A CB -0.566 18.440 19.000 0.010 0.000 0.810 49 A HN 0.215 nan 8.150 nan 0.000 0.446 50 L N -0.326 120.905 121.223 0.013 0.000 2.209 50 L HA -0.082 4.260 4.340 0.003 0.000 0.207 50 L C 2.901 179.778 176.870 0.011 0.000 1.094 50 L CA 1.469 56.318 54.840 0.014 0.000 0.790 50 L CB -0.832 41.235 42.059 0.015 0.000 0.932 50 L HN 0.590 nan 8.230 nan 0.000 0.447 51 T N -2.047 112.513 114.554 0.009 0.000 2.777 51 T HA -0.109 4.242 4.350 0.003 0.000 0.266 51 T C 2.033 176.738 174.700 0.008 0.000 1.040 51 T CA 0.915 63.020 62.100 0.007 0.000 1.141 51 T CB -0.417 68.455 68.868 0.006 0.000 0.868 51 T HN 0.264 nan 8.240 nan 0.000 0.444 52 A N 1.963 124.788 122.820 0.008 0.000 1.978 52 A HA 0.275 4.597 4.320 0.003 0.000 0.220 52 A C 2.673 180.263 177.584 0.010 0.000 1.170 52 A CA 1.818 53.860 52.037 0.008 0.000 0.636 52 A CB -1.241 17.764 19.000 0.008 0.000 0.810 52 A HN 0.795 nan 8.150 nan 0.000 0.448 53 A N -2.267 120.560 122.820 0.012 0.000 2.208 53 A HA 0.409 4.731 4.320 0.003 0.000 0.209 53 A C 1.698 179.291 177.584 0.015 0.000 1.161 53 A CA 1.333 53.380 52.037 0.015 0.000 0.782 53 A CB -0.613 18.398 19.000 0.019 0.000 0.816 53 A HN 1.862 nan 8.150 nan 0.000 0.477 54 G N -2.656 106.152 108.800 0.012 0.000 2.159 54 G HA2 0.233 4.195 3.960 0.003 0.000 0.170 54 G HA3 0.233 4.195 3.960 0.003 0.000 0.170 54 G C 0.212 175.118 174.900 0.009 0.000 1.007 54 G CA 0.035 45.142 45.100 0.011 0.000 0.672 54 G HN 1.400 nan 8.290 nan 0.000 0.507 55 A N 0.152 122.976 122.820 0.007 0.000 2.304 55 A HA 0.833 5.154 4.320 0.003 0.000 0.301 55 A C 0.547 178.133 177.584 0.004 0.000 1.132 55 A CA 0.484 52.523 52.037 0.003 0.000 0.819 55 A CB 0.800 19.801 19.000 0.001 0.000 1.094 55 A HN 0.597 nan 8.150 nan 0.000 0.492 56 T N 2.545 117.100 114.554 0.002 0.000 2.909 56 T HA 0.443 4.795 4.350 0.003 0.000 0.289 56 T C 0.010 174.712 174.700 0.002 0.000 1.005 56 T CA -0.017 62.084 62.100 0.002 0.000 1.084 56 T CB 0.374 69.243 68.868 0.003 0.000 0.975 56 T HN 0.366 nan 8.240 nan 0.000 0.509 57 I N 2.469 123.041 120.570 0.003 0.000 2.354 57 I HA 0.524 4.696 4.170 0.003 0.000 0.292 57 I C 0.414 176.533 176.117 0.003 0.000 0.989 57 I CA -1.037 60.265 61.300 0.003 0.000 1.188 57 I CB 0.871 38.874 38.000 0.004 0.000 1.342 57 I HN 0.661 nan 8.210 nan 0.000 0.457 58 A N 4.210 127.032 122.820 0.004 0.000 2.312 58 A HA 0.521 4.842 4.320 0.003 0.000 0.326 58 A C 0.931 178.517 177.584 0.004 0.000 1.172 58 A CA -0.256 51.783 52.037 0.004 0.000 0.821 58 A CB 0.907 19.909 19.000 0.004 0.000 1.166 58 A HN 0.800 nan 8.150 nan 0.000 0.493 59 S N 0.944 116.646 115.700 0.004 0.000 2.436 59 S HA 0.041 4.512 4.470 0.003 0.000 0.228 59 S C 0.904 175.506 174.600 0.003 0.000 1.014 59 S CA 1.196 59.398 58.200 0.003 0.000 0.950 59 S CB -0.580 62.621 63.200 0.003 0.000 0.784 59 S HN 1.432 nan 8.310 nan 0.000 0.504 60 T N -3.308 111.248 114.554 0.004 0.000 2.887 60 T HA 0.828 5.179 4.350 0.003 0.000 0.292 60 T C 1.030 175.734 174.700 0.006 0.000 1.087 60 T CA -0.394 61.708 62.100 0.004 0.000 1.009 60 T CB 1.402 70.272 68.868 0.004 0.000 1.203 60 T HN 0.113 nan 8.240 nan 0.000 0.518 61 A N 0.832 123.656 122.820 0.006 0.000 1.902 61 A HA 0.274 4.595 4.320 0.003 0.000 0.217 61 A C 2.576 180.166 177.584 0.010 0.000 1.181 61 A CA 1.923 53.965 52.037 0.008 0.000 0.623 61 A CB -1.545 17.460 19.000 0.008 0.000 0.818 61 A HN 1.358 nan 8.150 nan 0.000 0.443 62 A N -0.703 122.122 122.820 0.008 0.000 1.908 62 A HA -0.243 4.079 4.320 0.003 0.000 0.218 62 A C 2.127 179.717 177.584 0.009 0.000 1.181 62 A CA 1.786 53.828 52.037 0.009 0.000 0.627 62 A CB -0.570 18.434 19.000 0.007 0.000 0.818 62 A HN 0.667 nan 8.150 nan 0.000 0.445 63 Q N -0.894 118.911 119.800 0.008 0.000 2.123 63 Q HA -0.008 4.334 4.340 0.003 0.000 0.199 63 Q C 2.430 178.435 176.000 0.008 0.000 0.966 63 Q CA 1.091 56.898 55.803 0.007 0.000 0.845 63 Q CB -0.340 28.401 28.738 0.006 0.000 0.907 63 Q HN 0.690 nan 8.270 nan 0.000 0.439 64 A N 0.504 123.329 122.820 0.008 0.000 1.877 64 A HA -0.155 4.166 4.320 0.003 0.000 0.216 64 A C 1.780 179.370 177.584 0.010 0.000 1.186 64 A CA 1.260 53.301 52.037 0.008 0.000 0.620 64 A CB -0.267 18.738 19.000 0.009 0.000 0.822 64 A HN 0.247 nan 8.150 nan 0.000 0.443 65 L N 0.615 121.846 121.223 0.014 0.000 2.567 65 L HA 0.015 4.357 4.340 0.003 0.000 0.225 65 L C 2.621 179.501 176.870 0.018 0.000 1.119 65 L CA 1.452 56.303 54.840 0.018 0.000 0.871 65 L CB -0.400 41.673 42.059 0.023 0.000 1.036 65 L HN 0.557 nan 8.230 nan 0.000 0.459 66 S N -0.331 115.377 115.700 0.014 0.000 2.359 66 S HA -0.253 4.218 4.470 0.003 0.000 0.224 66 S C 1.497 176.107 174.600 0.016 0.000 1.035 66 S CA 1.210 59.418 58.200 0.014 0.000 1.018 66 S CB -0.365 62.842 63.200 0.011 0.000 0.876 66 S HN 0.615 nan 8.310 nan 0.000 0.448 67 Q N 0.833 120.642 119.800 0.015 0.000 2.155 67 Q HA 0.548 4.890 4.340 0.003 0.000 0.220 67 Q C -0.199 175.814 176.000 0.022 0.000 0.819 67 Q CA -0.107 55.706 55.803 0.017 0.000 1.032 67 Q CB 0.921 29.668 28.738 0.014 0.000 1.151 67 Q HN 0.635 nan 8.270 nan 0.000 0.487 68 A N 0.980 123.814 122.820 0.024 0.000 2.362 68 A HA 0.113 4.435 4.320 0.003 0.000 0.276 68 A C 0.320 177.929 177.584 0.042 0.000 1.153 68 A CA -0.317 51.736 52.037 0.027 0.000 0.813 68 A CB 0.361 19.370 19.000 0.015 0.000 1.081 68 A HN 0.155 nan 8.150 nan 0.000 0.507 69 D N 1.192 121.627 120.400 0.058 0.000 2.249 69 D HA 0.051 4.692 4.640 0.003 0.000 0.205 69 D C 0.133 176.490 176.300 0.095 0.000 0.962 69 D CA 1.244 55.291 54.000 0.078 0.000 0.860 69 D CB 0.294 41.150 40.800 0.094 0.000 0.955 69 D HN 0.286 nan 8.370 nan 0.000 0.505 70 V N 1.377 121.332 119.914 0.069 0.000 2.656 70 V HA 0.354 4.475 4.120 0.003 0.000 0.307 70 V C -0.117 175.970 176.094 -0.012 0.000 1.051 70 V CA -0.815 61.509 62.300 0.039 0.000 0.893 70 V CB 2.810 34.596 31.823 -0.060 0.000 0.999 70 V HN -0.252 nan 8.190 nan 0.000 0.426 71 V N 2.809 122.776 119.914 0.089 0.000 2.540 71 V HA 0.526 4.648 4.120 0.003 0.000 0.302 71 V C -1.291 175.002 176.094 0.331 0.000 1.035 71 V CA -0.583 61.791 62.300 0.122 0.000 0.873 71 V CB 2.092 33.986 31.823 0.118 0.000 0.992 71 V HN 0.833 nan 8.190 nan 0.000 0.428 72 W N 3.936 125.261 121.300 0.041 0.000 2.475 72 W HA 0.724 5.386 4.660 0.003 0.000 0.317 72 W C 0.029 176.587 176.519 0.064 0.000 1.046 72 W CA -1.304 56.082 57.345 0.068 0.000 1.215 72 W CB 1.497 30.989 29.460 0.052 0.000 1.335 72 W HN 0.402 nan 8.180 nan 0.000 0.471 73 K N 1.220 121.778 120.400 0.264 0.000 2.480 73 K HA 0.522 4.844 4.320 0.003 0.000 0.258 73 K C 0.287 176.925 176.600 0.064 0.000 0.990 73 K CA -0.796 55.568 56.287 0.128 0.000 0.857 73 K CB 2.922 35.476 32.500 0.090 0.000 1.384 73 K HN 0.059 nan 8.250 nan 0.000 0.446 74 V N 0.451 120.285 119.914 -0.133 0.000 2.278 74 V HA -0.063 4.059 4.120 0.003 0.000 0.238 74 V C 0.706 176.718 176.094 -0.138 0.000 1.039 74 V CA 1.048 63.079 62.300 -0.449 0.000 1.017 74 V CB -0.143 31.332 31.823 -0.581 0.000 0.657 74 V HN 0.604 nan 8.190 nan 0.000 0.462 75 Q N 0.494 120.232 119.800 -0.103 0.000 2.199 75 Q HA 0.352 4.694 4.340 0.003 0.000 0.232 75 Q C -0.019 175.963 176.000 -0.030 0.000 0.969 75 Q CA -0.706 55.058 55.803 -0.066 0.000 0.925 75 Q CB 1.055 29.737 28.738 -0.092 0.000 1.198 75 Q HN 0.541 nan 8.270 nan 0.000 0.494 76 R N 0.994 121.465 120.500 -0.049 0.000 2.679 76 R HA 0.188 4.530 4.340 0.003 0.000 0.268 76 R C -2.354 173.936 176.300 -0.016 0.000 1.044 76 R CA -1.232 54.853 56.100 -0.024 0.000 1.105 76 R CB -0.516 29.756 30.300 -0.047 0.000 0.989 76 R HN 0.225 nan 8.270 nan 0.000 0.447 77 P HA -0.017 nan 4.420 nan 0.000 0.271 77 P C -0.371 176.924 177.300 -0.008 0.000 1.218 77 P CA 0.112 63.213 63.100 0.002 0.000 0.780 77 P CB 0.659 32.368 31.700 0.015 0.000 0.901 78 M N 1.540 121.135 119.600 -0.008 0.000 2.241 78 M HA 0.192 4.673 4.480 0.003 0.000 0.335 78 M C 1.228 177.524 176.300 -0.007 0.000 1.122 78 M CA 0.273 55.567 55.300 -0.011 0.000 1.164 78 M CB 0.494 33.087 32.600 -0.011 0.000 1.459 78 M HN 0.413 nan 8.290 nan 0.000 0.461 79 T N -1.075 113.474 114.554 -0.008 0.000 2.923 79 T HA 0.605 4.957 4.350 0.003 0.000 0.281 79 T C 0.963 175.660 174.700 -0.005 0.000 0.995 79 T CA -0.493 61.604 62.100 -0.006 0.000 0.985 79 T CB 1.406 70.269 68.868 -0.007 0.000 1.114 79 T HN 0.668 nan 8.240 nan 0.000 0.548 80 A N 0.012 122.830 122.820 -0.003 0.000 1.972 80 A HA -0.033 4.288 4.320 0.003 0.000 0.219 80 A C 2.160 179.742 177.584 -0.004 0.000 1.169 80 A CA 1.862 53.897 52.037 -0.003 0.000 0.635 80 A CB -1.150 17.849 19.000 -0.002 0.000 0.810 80 A HN 0.923 nan 8.150 nan 0.000 0.446 81 E N 0.502 120.700 120.200 -0.005 0.000 2.204 81 E HA -0.125 4.227 4.350 0.003 0.000 0.194 81 E C 1.578 178.174 176.600 -0.007 0.000 0.989 81 E CA 1.316 57.713 56.400 -0.006 0.000 0.824 81 E CB -0.203 29.493 29.700 -0.006 0.000 0.756 81 E HN 0.738 nan 8.360 nan 0.000 0.477 82 E N -1.588 118.607 120.200 -0.008 0.000 2.489 82 E HA 0.152 4.504 4.350 0.003 0.000 0.193 82 E C 0.961 177.557 176.600 -0.008 0.000 1.057 82 E CA 0.372 56.766 56.400 -0.009 0.000 0.866 82 E CB 0.435 30.128 29.700 -0.012 0.000 0.916 82 E HN 0.376 nan 8.360 nan 0.000 0.500 83 G N 1.281 110.078 108.800 -0.006 0.000 2.213 83 G HA2 -0.216 3.746 3.960 0.003 0.000 0.236 83 G HA3 -0.216 3.746 3.960 0.003 0.000 0.236 83 G C 0.454 175.351 174.900 -0.004 0.000 0.991 83 G CA 0.293 45.390 45.100 -0.005 0.000 0.629 83 G HN 0.214 nan 8.290 nan 0.000 0.517 84 T N 1.123 115.674 114.554 -0.005 0.000 2.985 84 T HA 0.437 4.789 4.350 0.003 0.000 0.315 84 T C -1.436 173.263 174.700 -0.003 0.000 1.001 84 T CA -0.424 61.674 62.100 -0.004 0.000 1.016 84 T CB 1.769 70.634 68.868 -0.005 0.000 0.993 84 T HN 0.134 nan 8.240 nan 0.000 0.454 85 D N 2.643 123.043 120.400 -0.001 0.000 2.470 85 D HA 0.127 4.768 4.640 0.003 0.000 0.226 85 D C 1.087 177.389 176.300 0.003 0.000 1.196 85 D CA -0.128 53.872 54.000 0.001 0.000 0.979 85 D CB 0.591 41.392 40.800 0.002 0.000 1.059 85 D HN 0.537 nan 8.370 nan 0.000 0.515 86 E N 1.196 121.398 120.200 0.004 0.000 2.216 86 E HA -0.101 4.250 4.350 0.003 0.000 0.192 86 E C 2.078 178.685 176.600 0.012 0.000 0.988 86 E CA 0.560 56.964 56.400 0.008 0.000 0.834 86 E CB 0.393 30.097 29.700 0.007 0.000 0.772 86 E HN 0.466 nan 8.360 nan 0.000 0.479 87 V N -0.844 119.077 119.914 0.011 0.000 2.626 87 V HA -0.067 4.054 4.120 0.003 0.000 0.252 87 V C 2.172 178.275 176.094 0.014 0.000 1.067 87 V CA 1.632 63.941 62.300 0.014 0.000 1.081 87 V CB -0.407 31.422 31.823 0.010 0.000 0.686 87 V HN 0.164 nan 8.190 nan 0.000 0.468 88 A N 0.308 123.135 122.820 0.011 0.000 2.015 88 A HA 0.008 4.330 4.320 0.003 0.000 0.219 88 A C 2.028 179.619 177.584 0.012 0.000 1.163 88 A CA 1.813 53.856 52.037 0.010 0.000 0.646 88 A CB -0.614 18.390 19.000 0.007 0.000 0.806 88 A HN 0.518 nan 8.150 nan 0.000 0.448 89 L N -0.152 121.079 121.223 0.013 0.000 2.201 89 L HA 0.064 4.406 4.340 0.003 0.000 0.212 89 L C 0.878 177.760 176.870 0.020 0.000 1.105 89 L CA 0.854 55.703 54.840 0.015 0.000 0.775 89 L CB -0.728 41.340 42.059 0.015 0.000 0.913 89 L HN 0.328 nan 8.230 nan 0.000 0.440 90 I N 0.073 120.657 120.570 0.024 0.000 2.441 90 I HA 0.014 4.186 4.170 0.003 0.000 0.287 90 I C 0.937 177.070 176.117 0.028 0.000 1.049 90 I CA -0.208 61.111 61.300 0.031 0.000 1.381 90 I CB 0.436 38.459 38.000 0.038 0.000 1.409 90 I HN 0.007 nan 8.210 nan 0.000 0.523 91 K N 5.632 126.049 120.400 0.030 0.000 2.436 91 K HA 0.002 4.324 4.320 0.003 0.000 0.275 91 K C 0.196 176.813 176.600 0.028 0.000 0.999 91 K CA -0.158 56.145 56.287 0.027 0.000 0.980 91 K CB 0.521 33.038 32.500 0.029 0.000 0.919 91 K HN 0.557 nan 8.250 nan 0.000 0.484 92 E N 1.914 122.128 120.200 0.023 0.000 2.415 92 E HA -0.006 4.345 4.350 0.003 0.000 0.263 92 E C 0.628 177.243 176.600 0.025 0.000 0.995 92 E CA 1.087 57.500 56.400 0.021 0.000 0.915 92 E CB 0.198 29.908 29.700 0.016 0.000 0.951 92 E HN 0.799 nan 8.360 nan 0.000 0.449 93 G N 2.425 111.241 108.800 0.026 0.000 2.205 93 G HA2 -0.337 3.625 3.960 0.003 0.000 0.261 93 G HA3 -0.337 3.625 3.960 0.003 0.000 0.261 93 G C 0.395 175.322 174.900 0.045 0.000 0.980 93 G CA 0.188 45.307 45.100 0.031 0.000 0.632 93 G HN 0.878 nan 8.290 nan 0.000 0.533 94 A N -0.664 122.186 122.820 0.051 0.000 2.310 94 A HA 0.714 5.035 4.320 0.003 0.000 0.260 94 A C 0.500 178.141 177.584 0.094 0.000 1.112 94 A CA 0.522 52.602 52.037 0.071 0.000 0.804 94 A CB 0.836 19.875 19.000 0.066 0.000 1.081 94 A HN 1.148 nan 8.150 nan 0.000 0.499 95 V N 0.756 120.751 119.914 0.134 0.000 2.398 95 V HA 0.413 4.535 4.120 0.003 0.000 0.286 95 V C -0.486 175.743 176.094 0.224 0.000 1.026 95 V CA -0.323 62.099 62.300 0.203 0.000 0.868 95 V CB 0.972 32.960 31.823 0.275 0.000 0.982 95 V HN 0.718 nan 8.190 nan 0.000 0.443 96 L N 6.737 128.095 121.223 0.225 0.000 2.322 96 L HA 0.717 5.059 4.340 0.003 0.000 0.281 96 L C -0.469 176.590 176.870 0.314 0.000 1.014 96 L CA -0.042 54.938 54.840 0.234 0.000 0.815 96 L CB 1.486 43.630 42.059 0.141 0.000 1.247 96 L HN 0.643 nan 8.230 nan 0.000 0.421 97 M N 6.540 126.349 119.600 0.350 0.000 2.197 97 M HA 0.621 5.103 4.480 0.003 0.000 0.301 97 M C -0.904 175.484 176.300 0.147 0.000 0.987 97 M CA -0.535 54.918 55.300 0.256 0.000 0.921 97 M CB 1.610 34.352 32.600 0.237 0.000 1.569 97 M HN 0.881 nan 8.290 nan 0.000 0.431 98 C N -0.778 118.589 119.300 0.112 0.000 3.249 98 C HA 0.404 4.865 4.460 0.003 0.000 0.350 98 C C -0.628 174.484 174.990 0.203 0.000 1.431 98 C CA -1.042 58.084 59.018 0.178 0.000 1.209 98 C CB 1.630 29.468 27.740 0.163 0.000 1.546 98 C HN 0.995 nan 8.230 nan 0.000 0.450 99 H N 1.007 120.193 119.070 0.194 0.000 3.089 99 H HA 0.322 4.880 4.556 0.003 0.000 0.262 99 H C 0.603 175.959 175.328 0.046 0.000 1.160 99 H CA -0.232 55.889 56.048 0.122 0.000 1.482 99 H CB 0.487 30.370 29.762 0.202 0.000 1.511 99 H HN 0.608 nan 8.280 nan 0.000 0.483 100 L N 3.826 125.137 121.223 0.146 0.000 2.168 100 L HA 0.092 4.434 4.340 0.003 0.000 0.203 100 L C 1.586 178.422 176.870 -0.057 0.000 1.078 100 L CA 0.955 55.806 54.840 0.018 0.000 0.780 100 L CB -0.019 42.048 42.059 0.013 0.000 0.939 100 L HN 1.035 nan 8.230 nan 0.000 0.451 101 G N -0.202 108.577 108.800 -0.035 0.000 2.246 101 G HA2 -0.326 3.636 3.960 0.003 0.000 0.273 101 G HA3 -0.326 3.636 3.960 0.003 0.000 0.273 101 G C 0.998 175.870 174.900 -0.048 0.000 1.055 101 G CA 0.532 45.597 45.100 -0.060 0.000 0.851 101 G HN 0.488 nan 8.290 nan 0.000 0.500 102 A N -0.570 122.221 122.820 -0.048 0.000 1.940 102 A HA 0.095 4.417 4.320 0.003 0.000 0.219 102 A C 2.391 179.930 177.584 -0.075 0.000 1.176 102 A CA 1.745 53.740 52.037 -0.071 0.000 0.631 102 A CB -0.219 18.717 19.000 -0.107 0.000 0.814 102 A HN 0.913 nan 8.150 nan 0.000 0.446 103 L N -0.208 120.966 121.223 -0.081 0.000 2.465 103 L HA -0.045 4.296 4.340 0.003 0.000 0.224 103 L C 1.911 178.763 176.870 -0.030 0.000 1.145 103 L CA 1.470 56.275 54.840 -0.059 0.000 0.834 103 L CB -0.478 41.547 42.059 -0.056 0.000 0.944 103 L HN 0.642 nan 8.230 nan 0.000 0.451 104 T N -5.741 108.795 114.554 -0.031 0.000 3.043 104 T HA 0.184 4.536 4.350 0.003 0.000 0.272 104 T C 0.670 175.354 174.700 -0.028 0.000 0.990 104 T CA -0.321 61.764 62.100 -0.024 0.000 0.897 104 T CB 0.148 69.004 68.868 -0.022 0.000 1.111 104 T HN 0.084 nan 8.240 nan 0.000 0.529 105 N N 1.460 120.141 118.700 -0.033 0.000 2.752 105 N HA 0.295 5.036 4.740 0.003 0.000 0.260 105 N C 0.499 175.993 175.510 -0.027 0.000 1.562 105 N CA -0.232 52.799 53.050 -0.031 0.000 0.788 105 N CB 1.546 40.008 38.487 -0.040 0.000 1.192 105 N HN 0.190 nan 8.380 nan 0.000 0.503 106 R N 1.251 121.739 120.500 -0.020 0.000 2.115 106 R HA 0.001 4.343 4.340 0.003 0.000 0.230 106 R C -0.827 175.465 176.300 -0.013 0.000 1.111 106 R CA 1.208 57.299 56.100 -0.016 0.000 0.976 106 R CB -0.358 29.937 30.300 -0.009 0.000 0.870 106 R HN 0.189 nan 8.270 nan 0.000 0.445 107 P HA -0.194 nan 4.420 nan 0.000 0.216 107 P C 1.352 178.645 177.300 -0.011 0.000 1.153 107 P CA 1.016 64.109 63.100 -0.011 0.000 0.858 107 P CB -0.003 31.690 31.700 -0.011 0.000 0.789 108 V N -0.621 119.284 119.914 -0.015 0.000 2.453 108 V HA -0.163 3.958 4.120 0.003 0.000 0.247 108 V C 2.168 178.254 176.094 -0.012 0.000 1.048 108 V CA 1.569 63.861 62.300 -0.013 0.000 1.049 108 V CB -0.788 31.024 31.823 -0.017 0.000 0.672 108 V HN -0.099 nan 8.190 nan 0.000 0.457 109 V N 0.075 119.979 119.914 -0.016 0.000 2.343 109 V HA -0.183 3.939 4.120 0.003 0.000 0.247 109 V C 2.613 178.700 176.094 -0.012 0.000 1.051 109 V CA 2.178 64.467 62.300 -0.018 0.000 1.036 109 V CB -0.668 31.142 31.823 -0.022 0.000 0.654 109 V HN 0.577 nan 8.190 nan 0.000 0.451 110 E N 0.317 120.512 120.200 -0.009 0.000 2.106 110 E HA -0.140 4.212 4.350 0.003 0.000 0.192 110 E C 2.354 178.952 176.600 -0.004 0.000 0.984 110 E CA 1.396 57.793 56.400 -0.005 0.000 0.806 110 E CB -0.351 29.347 29.700 -0.004 0.000 0.750 110 E HN 0.578 nan 8.360 nan 0.000 0.458 111 A N 1.081 123.899 122.820 -0.004 0.000 1.969 111 A HA -0.097 4.225 4.320 0.003 0.000 0.218 111 A C 2.308 179.892 177.584 0.000 0.000 1.169 111 A CA 0.834 52.870 52.037 -0.002 0.000 0.635 111 A CB -0.531 18.468 19.000 -0.002 0.000 0.810 111 A HN 0.139 nan 8.150 nan 0.000 0.445 112 L N -0.909 120.313 121.223 -0.002 0.000 2.156 112 L HA -0.105 4.237 4.340 0.003 0.000 0.208 112 L C 2.664 179.532 176.870 -0.003 0.000 1.095 112 L CA 1.528 56.368 54.840 -0.000 0.000 0.770 112 L CB -0.695 41.361 42.059 -0.003 0.000 0.914 112 L HN 0.294 nan 8.230 nan 0.000 0.439 113 T N -0.528 114.022 114.554 -0.006 0.000 2.821 113 T HA -0.168 4.184 4.350 0.003 0.000 0.267 113 T C 1.882 176.582 174.700 -0.001 0.000 1.046 113 T CA 1.095 63.191 62.100 -0.006 0.000 1.139 113 T CB -0.077 68.788 68.868 -0.006 0.000 0.871 113 T HN 0.259 nan 8.240 nan 0.000 0.454 114 K N 0.740 121.140 120.400 0.000 0.000 2.152 114 K HA 0.003 4.325 4.320 0.003 0.000 0.206 114 K C 2.002 178.604 176.600 0.004 0.000 1.048 114 K CA 0.909 57.197 56.287 0.002 0.000 0.933 114 K CB -0.031 32.471 32.500 0.002 0.000 0.721 114 K HN 0.191 nan 8.250 nan 0.000 0.447 115 R N 0.715 121.218 120.500 0.005 0.000 2.426 115 R HA 0.105 4.447 4.340 0.003 0.000 0.263 115 R C -0.310 175.996 176.300 0.010 0.000 0.961 115 R CA 0.016 56.121 56.100 0.009 0.000 1.086 115 R CB 0.237 30.544 30.300 0.011 0.000 1.186 115 R HN 0.088 nan 8.270 nan 0.000 0.537 116 K N 0.627 121.031 120.400 0.006 0.000 3.016 116 K HA -0.196 4.125 4.320 0.003 0.000 0.262 116 K C -0.345 176.259 176.600 0.008 0.000 1.043 116 K CA 0.744 57.035 56.287 0.006 0.000 0.761 116 K CB -1.516 30.989 32.500 0.009 0.000 1.230 116 K HN 0.322 nan 8.250 nan 0.000 0.485 117 I N 1.348 121.921 120.570 0.006 0.000 2.441 117 I HA 0.008 4.180 4.170 0.003 0.000 0.287 117 I C 0.885 176.994 176.117 -0.013 0.000 1.049 117 I CA -0.052 61.255 61.300 0.011 0.000 1.381 117 I CB 1.213 39.224 38.000 0.019 0.000 1.409 117 I HN -0.036 nan 8.210 nan 0.000 0.523 118 T N 6.519 121.066 114.554 -0.011 0.000 2.723 118 T HA 0.443 4.795 4.350 0.003 0.000 0.297 118 T C 0.112 174.730 174.700 -0.136 0.000 0.925 118 T CA -0.459 61.586 62.100 -0.092 0.000 1.030 118 T CB 0.524 69.365 68.868 -0.045 0.000 0.905 118 T HN 0.666 nan 8.240 nan 0.000 0.502 119 A N 4.118 126.804 122.820 -0.223 0.000 2.304 119 A HA 0.690 5.012 4.320 0.003 0.000 0.323 119 A C -1.126 176.261 177.584 -0.329 0.000 1.195 119 A CA -0.710 51.236 52.037 -0.152 0.000 0.826 119 A CB 0.537 19.498 19.000 -0.064 0.000 1.184 119 A HN 0.829 nan 8.150 nan 0.000 0.496 120 Y N 1.451 121.794 120.300 0.072 0.000 2.334 120 Y HA 0.495 5.047 4.550 0.003 0.000 0.336 120 Y C 0.719 176.585 175.900 -0.058 0.000 0.960 120 Y CA -0.358 57.759 58.100 0.029 0.000 1.164 120 Y CB 1.837 40.357 38.460 0.101 0.000 1.155 120 Y HN 0.775 nan 8.280 nan 0.000 0.478 121 A N 5.082 127.923 122.820 0.034 0.000 2.415 121 A HA 0.241 4.562 4.320 0.003 0.000 0.309 121 A C 1.038 178.565 177.584 -0.096 0.000 1.356 121 A CA -0.484 51.541 52.037 -0.019 0.000 0.998 121 A CB 0.104 19.076 19.000 -0.047 0.000 1.145 121 A HN 0.873 nan 8.150 nan 0.000 0.545 122 M N 1.661 121.173 119.600 -0.148 0.000 2.279 122 M HA -0.125 4.357 4.480 0.003 0.000 0.264 122 M C 2.116 178.256 176.300 -0.266 0.000 1.062 122 M CA 1.423 56.535 55.300 -0.313 0.000 1.099 122 M CB -0.832 31.535 32.600 -0.388 0.000 1.394 122 M HN 0.949 nan 8.290 nan 0.000 0.426 123 E N 0.721 120.821 120.200 -0.168 0.000 2.268 123 E HA -0.146 4.206 4.350 0.003 0.000 0.195 123 E C 1.515 178.055 176.600 -0.101 0.000 0.995 123 E CA 0.954 57.261 56.400 -0.156 0.000 0.836 123 E CB -0.685 28.996 29.700 -0.032 0.000 0.763 123 E HN 0.501 nan 8.360 nan 0.000 0.491 124 L N 0.751 121.921 121.223 -0.089 0.000 2.629 124 L HA 0.219 4.561 4.340 0.003 0.000 0.230 124 L C 0.953 177.798 176.870 -0.042 0.000 1.151 124 L CA -0.608 54.202 54.840 -0.049 0.000 0.924 124 L CB -0.272 41.761 42.059 -0.042 0.000 1.137 124 L HN 0.061 nan 8.230 nan 0.000 0.457 125 M N 2.708 122.247 119.600 -0.103 0.000 2.290 125 M HA 0.094 4.576 4.480 0.003 0.000 0.356 125 M C -1.952 174.329 176.300 -0.033 0.000 1.448 125 M CA -1.448 53.797 55.300 -0.091 0.000 0.993 125 M CB -0.007 32.503 32.600 -0.150 0.000 1.934 125 M HN -0.179 nan 8.290 nan 0.000 0.461 126 P HA 0.056 nan 4.420 nan 0.000 0.271 126 P C -1.083 176.218 177.300 0.003 0.000 1.218 126 P CA 0.089 63.199 63.100 0.017 0.000 0.780 126 P CB 0.316 32.038 31.700 0.037 0.000 0.901 127 R N 2.718 123.219 120.500 0.002 0.000 3.710 127 R HA 0.279 4.621 4.340 0.003 0.000 0.201 127 R C 0.440 176.740 176.300 0.001 0.000 1.641 127 R CA -0.124 55.973 56.100 -0.004 0.000 1.390 127 R CB -0.949 29.348 30.300 -0.004 0.000 1.341 127 R HN 0.544 nan 8.270 nan 0.000 0.728 128 I N -3.236 117.335 120.570 0.003 0.000 2.740 128 I HA 0.377 4.548 4.170 0.003 0.000 0.303 128 I C 0.901 177.018 176.117 0.001 0.000 1.044 128 I CA -0.856 60.447 61.300 0.005 0.000 1.064 128 I CB 2.315 40.323 38.000 0.014 0.000 1.249 128 I HN -0.059 nan 8.210 nan 0.000 0.433 129 S N 2.128 117.827 115.700 -0.001 0.000 2.383 129 S HA -0.169 4.303 4.470 0.003 0.000 0.229 129 S C 1.746 176.343 174.600 -0.005 0.000 1.030 129 S CA 1.976 60.173 58.200 -0.005 0.000 1.002 129 S CB -0.463 62.734 63.200 -0.005 0.000 0.829 129 S HN 0.827 nan 8.310 nan 0.000 0.467 130 R N 1.205 121.705 120.500 -0.000 0.000 2.280 130 R HA 0.247 4.588 4.340 0.003 0.000 0.207 130 R C 1.544 177.847 176.300 0.005 0.000 1.043 130 R CA 1.021 57.121 56.100 0.000 0.000 1.006 130 R CB -0.218 30.083 30.300 0.002 0.000 0.885 130 R HN 0.286 nan 8.270 nan 0.000 0.467 131 A N 0.778 123.603 122.820 0.008 0.000 2.387 131 A HA 0.120 4.441 4.320 0.003 0.000 0.234 131 A C 1.561 179.135 177.584 -0.016 0.000 1.253 131 A CA -0.324 51.719 52.037 0.011 0.000 0.894 131 A CB 0.086 19.101 19.000 0.025 0.000 0.963 131 A HN 0.350 nan 8.150 nan 0.000 0.508 132 Q N 0.342 120.130 119.800 -0.020 0.000 2.135 132 Q HA -0.170 4.172 4.340 0.003 0.000 0.204 132 Q C 2.224 178.197 176.000 -0.045 0.000 0.981 132 Q CA 1.870 57.653 55.803 -0.033 0.000 0.856 132 Q CB -0.234 28.489 28.738 -0.025 0.000 0.902 132 Q HN 0.816 nan 8.270 nan 0.000 0.425 133 S N -0.416 115.263 115.700 -0.036 0.000 2.507 133 S HA -0.054 4.417 4.470 0.003 0.000 0.235 133 S C 1.609 176.171 174.600 -0.064 0.000 0.988 133 S CA 0.756 58.930 58.200 -0.043 0.000 0.944 133 S CB -0.044 63.141 63.200 -0.026 0.000 0.762 133 S HN 0.297 nan 8.310 nan 0.000 0.526 134 M N 1.030 120.591 119.600 -0.066 0.000 2.333 134 M HA 0.274 4.756 4.480 0.003 0.000 0.257 134 M C 0.446 176.631 176.300 -0.191 0.000 1.078 134 M CA -0.168 55.071 55.300 -0.102 0.000 1.005 134 M CB 0.107 32.702 32.600 -0.008 0.000 1.444 134 M HN 0.151 nan 8.290 nan 0.000 0.496 135 N N 2.497 121.101 118.700 -0.160 0.000 2.402 135 N HA 0.111 4.853 4.740 0.003 0.000 0.252 135 N C 0.762 176.136 175.510 -0.227 0.000 1.118 135 N CA 0.034 52.977 53.050 -0.179 0.000 0.945 135 N CB 0.923 39.342 38.487 -0.114 0.000 1.147 135 N HN 0.416 nan 8.380 nan 0.000 0.495 136 I N 1.063 121.437 120.570 -0.328 0.000 2.617 136 I HA -0.100 4.072 4.170 0.003 0.000 0.256 136 I C 1.286 177.269 176.117 -0.224 0.000 1.167 136 I CA 0.331 61.405 61.300 -0.377 0.000 1.469 136 I CB 0.051 37.662 38.000 -0.649 0.000 1.098 136 I HN 0.262 nan 8.210 nan 0.000 0.436 137 L N 1.805 122.905 121.223 -0.205 0.000 2.046 137 L HA -0.148 4.193 4.340 0.003 0.000 0.208 137 L C 2.976 179.804 176.870 -0.071 0.000 1.077 137 L CA 2.253 57.015 54.840 -0.131 0.000 0.747 137 L CB -1.174 40.820 42.059 -0.109 0.000 0.896 137 L HN 0.588 nan 8.230 nan 0.000 0.432 138 S N -1.830 113.826 115.700 -0.074 0.000 2.395 138 S HA -0.121 4.350 4.470 0.003 0.000 0.225 138 S C 2.143 176.723 174.600 -0.034 0.000 1.027 138 S CA 0.889 59.062 58.200 -0.044 0.000 0.965 138 S CB -0.687 62.486 63.200 -0.044 0.000 0.812 138 S HN 0.506 nan 8.310 nan 0.000 0.482 139 S N 1.608 117.277 115.700 -0.053 0.000 2.383 139 S HA -0.088 4.384 4.470 0.003 0.000 0.227 139 S C 2.011 176.613 174.600 0.004 0.000 1.026 139 S CA 0.704 58.884 58.200 -0.033 0.000 0.981 139 S CB -0.528 62.638 63.200 -0.057 0.000 0.818 139 S HN 0.466 nan 8.310 nan 0.000 0.472 140 Q N 1.688 121.499 119.800 0.018 0.000 2.123 140 Q HA 0.058 4.400 4.340 0.003 0.000 0.196 140 Q C 2.711 178.740 176.000 0.048 0.000 0.958 140 Q CA 1.626 57.463 55.803 0.057 0.000 0.841 140 Q CB -0.869 27.927 28.738 0.097 0.000 0.915 140 Q HN 0.817 nan 8.270 nan 0.000 0.455 141 S N 0.756 116.476 115.700 0.033 0.000 2.453 141 S HA -0.127 4.345 4.470 0.003 0.000 0.231 141 S C 1.703 176.332 174.600 0.048 0.000 1.005 141 S CA 1.196 59.421 58.200 0.041 0.000 0.949 141 S CB -0.238 62.980 63.200 0.030 0.000 0.774 141 S HN 0.325 nan 8.310 nan 0.000 0.510 142 N N 1.770 120.492 118.700 0.037 0.000 2.084 142 N HA 0.027 4.769 4.740 0.003 0.000 0.190 142 N C 1.647 177.202 175.510 0.074 0.000 1.030 142 N CA 1.632 54.709 53.050 0.045 0.000 0.849 142 N CB -0.528 37.971 38.487 0.020 0.000 1.012 142 N HN 0.470 nan 8.380 nan 0.000 0.423 143 L N -0.330 120.933 121.223 0.066 0.000 2.093 143 L HA -0.006 4.336 4.340 0.003 0.000 0.208 143 L C 2.424 179.388 176.870 0.156 0.000 1.085 143 L CA 0.994 55.895 54.840 0.102 0.000 0.755 143 L CB -0.636 41.456 42.059 0.056 0.000 0.904 143 L HN 0.240 nan 8.230 nan 0.000 0.435 144 A N 0.508 123.391 122.820 0.105 0.000 1.933 144 A HA -0.127 4.194 4.320 0.003 0.000 0.218 144 A C 2.396 180.035 177.584 0.091 0.000 1.175 144 A CA 1.742 53.834 52.037 0.091 0.000 0.628 144 A CB -1.094 17.948 19.000 0.072 0.000 0.814 144 A HN 0.442 nan 8.150 nan 0.000 0.444 145 G N -1.593 107.266 108.800 0.099 0.000 2.402 145 G HA2 -0.227 3.735 3.960 0.003 0.000 0.216 145 G HA3 -0.227 3.735 3.960 0.003 0.000 0.216 145 G C 1.530 176.492 174.900 0.103 0.000 1.162 145 G CA 1.191 46.346 45.100 0.092 0.000 0.777 145 G HN 0.632 nan 8.290 nan 0.000 0.539 146 Y N 1.607 121.919 120.300 0.020 0.000 2.097 146 Y HA -0.160 4.391 4.550 0.002 0.000 0.282 146 Y C 2.888 178.792 175.900 0.006 0.000 1.152 146 Y CA 2.313 60.419 58.100 0.011 0.000 1.136 146 Y CB -0.231 38.230 38.460 0.003 0.000 0.975 146 Y HN 0.146 nan 8.280 nan 0.000 0.498 147 R N 1.108 121.590 120.500 -0.029 0.000 2.096 147 R HA -0.102 4.239 4.340 0.003 0.000 0.235 147 R C 2.307 178.537 176.300 -0.117 0.000 1.127 147 R CA 1.459 57.483 56.100 -0.127 0.000 0.968 147 R CB -1.100 29.230 30.300 0.049 0.000 0.861 147 R HN 0.498 nan 8.270 nan 0.000 0.440 148 A N -0.358 122.439 122.820 -0.037 0.000 1.948 148 A HA -0.148 4.174 4.320 0.003 0.000 0.220 148 A C 2.270 179.839 177.584 -0.024 0.000 1.177 148 A CA 1.947 53.985 52.037 0.002 0.000 0.636 148 A CB -0.692 18.329 19.000 0.034 0.000 0.815 148 A HN 0.199 nan 8.150 nan 0.000 0.449 149 V N 0.361 120.218 119.914 -0.094 0.000 2.379 149 V HA -0.190 3.932 4.120 0.003 0.000 0.245 149 V C 2.417 178.382 176.094 -0.215 0.000 1.044 149 V CA 1.490 63.727 62.300 -0.106 0.000 1.036 149 V CB -0.598 31.146 31.823 -0.131 0.000 0.664 149 V HN 0.503 nan 8.190 nan 0.000 0.453 150 I N 0.429 120.803 120.570 -0.326 0.000 2.179 150 I HA -0.204 3.968 4.170 0.003 0.000 0.242 150 I C 2.300 178.363 176.117 -0.091 0.000 1.088 150 I CA 1.691 62.822 61.300 -0.282 0.000 1.357 150 I CB -1.305 36.475 38.000 -0.368 0.000 1.051 150 I HN 0.341 nan 8.210 nan 0.000 0.409 151 D N 0.876 121.249 120.400 -0.045 0.000 2.117 151 D HA -0.112 4.529 4.640 0.003 0.000 0.197 151 D C 2.276 178.668 176.300 0.155 0.000 0.987 151 D CA 1.536 55.581 54.000 0.076 0.000 0.829 151 D CB -0.455 40.418 40.800 0.122 0.000 0.961 151 D HN 0.373 nan 8.370 nan 0.000 0.460 152 G N 0.817 109.683 108.800 0.110 0.000 2.418 152 G HA2 -0.186 3.776 3.960 0.003 0.000 0.217 152 G HA3 -0.186 3.776 3.960 0.003 0.000 0.217 152 G C 1.717 176.771 174.900 0.257 0.000 1.158 152 G CA 1.209 46.407 45.100 0.163 0.000 0.771 152 G HN 0.392 nan 8.290 nan 0.000 0.545 153 A N -0.302 122.614 122.820 0.161 0.000 1.969 153 A HA 0.003 4.324 4.320 0.003 0.000 0.218 153 A C 2.188 179.903 177.584 0.218 0.000 1.169 153 A CA 1.601 53.736 52.037 0.163 0.000 0.635 153 A CB -0.580 18.205 19.000 -0.357 0.000 0.810 153 A HN 0.468 nan 8.150 nan 0.000 0.445 154 Y N 0.648 120.984 120.300 0.061 0.000 2.200 154 Y HA -0.126 4.426 4.550 0.003 0.000 0.290 154 Y C 2.104 178.067 175.900 0.105 0.000 1.137 154 Y CA 1.980 60.117 58.100 0.062 0.000 1.163 154 Y CB 0.134 38.614 38.460 0.034 0.000 0.988 154 Y HN 0.301 nan 8.280 nan 0.000 0.518 155 E N -0.445 119.912 120.200 0.262 0.000 2.435 155 E HA -0.074 4.277 4.350 0.003 0.000 0.195 155 E C -0.245 176.480 176.600 0.208 0.000 1.029 155 E CA 0.152 56.665 56.400 0.188 0.000 0.865 155 E CB -0.322 29.506 29.700 0.213 0.000 0.833 155 E HN 0.213 nan 8.360 nan 0.000 0.510 156 F N 1.034 121.025 119.950 0.067 0.000 2.396 156 F HA 0.349 4.877 4.527 0.002 0.000 0.343 156 F C 1.044 176.859 175.800 0.026 0.000 1.104 156 F CA -1.075 56.965 58.000 0.068 0.000 1.161 156 F CB 1.227 40.316 39.000 0.148 0.000 1.146 156 F HN -0.168 nan 8.300 nan 0.000 0.522 157 A N 6.528 129.068 122.820 -0.466 0.000 2.307 157 A HA 0.289 4.611 4.320 0.003 0.000 0.218 157 A C 0.773 178.025 177.584 -0.554 0.000 1.228 157 A CA -0.048 51.745 52.037 -0.408 0.000 0.857 157 A CB -0.256 18.585 19.000 -0.264 0.000 0.897 157 A HN 0.686 nan 8.150 nan 0.000 0.495 158 R N -1.254 118.653 120.500 -0.988 0.000 2.919 158 R HA 0.697 5.039 4.340 0.003 0.000 0.260 158 R C -0.294 175.917 176.300 -0.149 0.000 1.067 158 R CA -0.397 55.374 56.100 -0.548 0.000 1.003 158 R CB 1.479 31.444 30.300 -0.558 0.000 1.192 158 R HN 0.185 nan 8.270 nan 0.000 0.488 159 A N 0.682 123.513 122.820 0.019 0.000 2.322 159 A HA 0.278 4.600 4.320 0.003 0.000 0.269 159 A C 0.274 178.047 177.584 0.314 0.000 1.094 159 A CA -0.299 51.843 52.037 0.174 0.000 0.807 159 A CB 0.105 19.167 19.000 0.102 0.000 1.047 159 A HN 0.675 nan 8.150 nan 0.000 0.487 160 F N 1.288 121.314 119.950 0.127 0.000 2.084 160 F HA 0.039 4.567 4.527 0.002 0.000 0.296 160 F C -1.010 174.839 175.800 0.081 0.000 1.111 160 F CA 1.030 59.102 58.000 0.120 0.000 1.224 160 F CB -0.748 38.303 39.000 0.085 0.000 0.991 160 F HN 0.333 nan 8.300 nan 0.000 0.471 161 P HA 0.060 nan 4.420 nan 0.000 0.279 161 P C -0.292 177.057 177.300 0.082 0.000 1.252 161 P CA -0.423 62.756 63.100 0.131 0.000 0.811 161 P CB 0.803 32.572 31.700 0.115 0.000 1.035 162 M N 2.248 121.881 119.600 0.055 0.000 2.245 162 M HA 0.202 4.683 4.480 0.003 0.000 0.344 162 M C -0.652 175.670 176.300 0.037 0.000 1.170 162 M CA 0.783 56.105 55.300 0.037 0.000 1.135 162 M CB -0.165 32.451 32.600 0.026 0.000 1.574 162 M HN 0.268 nan 8.290 nan 0.000 0.452 163 M N 5.908 125.525 119.600 0.029 0.000 2.151 163 M HA 0.396 4.878 4.480 0.003 0.000 0.290 163 M C -1.288 175.021 176.300 0.016 0.000 0.965 163 M CA -0.162 55.152 55.300 0.024 0.000 0.930 163 M CB 2.180 34.794 32.600 0.024 0.000 1.560 163 M HN 0.683 nan 8.290 nan 0.000 0.438 164 M N 3.324 122.932 119.600 0.015 0.000 2.080 164 M HA 0.384 4.866 4.480 0.003 0.000 0.350 164 M C -0.087 176.218 176.300 0.009 0.000 1.173 164 M CA -0.223 55.083 55.300 0.011 0.000 1.052 164 M CB 1.112 33.718 32.600 0.011 0.000 1.577 164 M HN 0.721 nan 8.290 nan 0.000 0.455 165 T N -0.287 114.271 114.554 0.007 0.000 2.901 165 T HA 0.664 5.016 4.350 0.003 0.000 0.293 165 T C 0.752 175.454 174.700 0.004 0.000 1.084 165 T CA -0.551 61.552 62.100 0.005 0.000 1.008 165 T CB 1.734 70.605 68.868 0.004 0.000 1.170 165 T HN 0.577 nan 8.240 nan 0.000 0.509 166 A N 0.628 123.450 122.820 0.003 0.000 2.019 166 A HA 0.322 4.643 4.320 0.003 0.000 0.219 166 A C 2.417 180.001 177.584 0.001 0.000 1.164 166 A CA 1.642 53.680 52.037 0.002 0.000 0.644 166 A CB -1.328 17.673 19.000 0.002 0.000 0.805 166 A HN 1.322 nan 8.150 nan 0.000 0.449 167 A N -1.595 121.225 122.820 0.000 0.000 2.119 167 A HA 0.463 4.785 4.320 0.003 0.000 0.216 167 A C 1.312 178.895 177.584 -0.002 0.000 1.152 167 A CA 1.494 53.530 52.037 -0.002 0.000 0.708 167 A CB -0.598 18.400 19.000 -0.003 0.000 0.805 167 A HN 1.921 nan 8.150 nan 0.000 0.460 168 G N -2.977 105.822 108.800 -0.000 0.000 2.361 168 G HA2 0.327 4.288 3.960 0.003 0.000 0.331 168 G HA3 0.327 4.288 3.960 0.003 0.000 0.331 168 G C -0.769 174.131 174.900 0.001 0.000 1.324 168 G CA -0.282 44.818 45.100 -0.000 0.000 0.984 168 G HN 0.350 nan 8.290 nan 0.000 0.586 169 T N 0.565 115.120 114.554 0.001 0.000 2.779 169 T HA 0.622 4.974 4.350 0.003 0.000 0.280 169 T C 0.369 175.071 174.700 0.003 0.000 0.987 169 T CA 0.067 62.170 62.100 0.004 0.000 0.966 169 T CB 1.267 70.138 68.868 0.005 0.000 0.933 169 T HN 1.608 nan 8.240 nan 0.000 0.442 170 V N 2.925 122.842 119.914 0.005 0.000 2.427 170 V HA 0.677 4.799 4.120 0.003 0.000 0.286 170 V C -2.374 173.727 176.094 0.012 0.000 1.034 170 V CA -2.640 59.662 62.300 0.004 0.000 0.893 170 V CB 0.798 32.621 31.823 -0.000 0.000 0.982 170 V HN 0.585 nan 8.190 nan 0.000 0.452 171 P HA 0.356 nan 4.420 nan 0.000 0.273 171 P C -2.667 174.645 177.300 0.021 0.000 1.250 171 P CA -1.410 61.698 63.100 0.014 0.000 0.793 171 P CB -0.063 31.643 31.700 0.011 0.000 1.011 172 P HA 0.157 nan 4.420 nan 0.000 0.274 172 P C -0.511 176.774 177.300 -0.026 0.000 1.246 172 P CA -0.218 62.884 63.100 0.004 0.000 0.795 172 P CB 0.363 32.059 31.700 -0.007 0.000 1.006 173 A N 2.463 125.224 122.820 -0.100 0.000 2.351 173 A HA 0.334 4.656 4.320 0.003 0.000 0.257 173 A C 0.321 177.745 177.584 -0.267 0.000 1.087 173 A CA -0.397 51.508 52.037 -0.219 0.000 0.798 173 A CB -0.012 18.633 19.000 -0.592 0.000 1.033 173 A HN 0.460 nan 8.150 nan 0.000 0.488 174 R N 0.728 121.078 120.500 -0.250 0.000 2.387 174 R HA 0.553 4.895 4.340 0.003 0.000 0.314 174 R C -1.445 174.705 176.300 -0.250 0.000 0.958 174 R CA -0.545 55.435 56.100 -0.200 0.000 0.846 174 R CB 1.801 32.026 30.300 -0.124 0.000 1.147 174 R HN 0.436 nan 8.270 nan 0.000 0.447 175 V N 4.678 124.473 119.914 -0.200 0.000 2.604 175 V HA 0.440 4.562 4.120 0.003 0.000 0.305 175 V C -0.446 175.579 176.094 -0.115 0.000 1.043 175 V CA -0.855 61.348 62.300 -0.163 0.000 0.888 175 V CB 2.161 33.913 31.823 -0.119 0.000 0.995 175 V HN 0.604 nan 8.190 nan 0.000 0.429 176 L N 4.811 125.978 121.223 -0.094 0.000 2.343 176 L HA 0.623 4.965 4.340 0.003 0.000 0.278 176 L C -1.055 175.744 176.870 -0.119 0.000 0.996 176 L CA -0.529 54.218 54.840 -0.155 0.000 0.831 176 L CB 1.840 43.797 42.059 -0.170 0.000 1.232 176 L HN 0.454 nan 8.230 nan 0.000 0.413 177 V N 5.176 124.989 119.914 -0.168 0.000 2.350 177 V HA 0.324 4.445 4.120 0.003 0.000 0.276 177 V C -0.391 175.610 176.094 -0.156 0.000 1.028 177 V CA -0.260 62.005 62.300 -0.057 0.000 0.860 177 V CB 1.158 32.975 31.823 -0.009 0.000 0.990 177 V HN 0.414 nan 8.190 nan 0.000 0.453 178 F N 3.141 123.084 119.950 -0.011 0.000 2.391 178 F HA 0.688 5.217 4.527 0.003 0.000 0.359 178 F C 0.914 176.720 175.800 0.010 0.000 1.122 178 F CA -0.010 57.983 58.000 -0.011 0.000 1.120 178 F CB 1.375 40.364 39.000 -0.019 0.000 1.142 178 F HN 0.738 nan 8.300 nan 0.000 0.483 179 G N 2.221 111.111 108.800 0.151 0.000 3.409 179 G HA2 0.010 3.971 3.960 0.003 0.000 0.686 179 G HA3 0.010 3.971 3.960 0.003 0.000 0.686 179 G C -1.098 173.856 174.900 0.090 0.000 1.017 179 G CA -1.018 44.152 45.100 0.116 0.000 0.854 179 G HN 0.659 nan 8.290 nan 0.000 0.508 180 V N 3.732 123.697 119.914 0.084 0.000 2.592 180 V HA 0.627 4.749 4.120 0.003 0.000 0.278 180 V C 1.422 177.547 176.094 0.051 0.000 1.087 180 V CA 0.401 62.744 62.300 0.072 0.000 1.282 180 V CB 0.170 32.048 31.823 0.092 0.000 1.543 180 V HN 1.286 nan 8.190 nan 0.000 0.606 181 G N 0.424 109.252 108.800 0.048 0.000 2.531 181 G HA2 0.359 4.321 3.960 0.003 0.000 0.253 181 G HA3 0.359 4.321 3.960 0.003 0.000 0.253 181 G C 1.155 176.074 174.900 0.032 0.000 1.439 181 G CA 0.171 45.292 45.100 0.034 0.000 1.056 181 G HN 0.102 nan 8.290 nan 0.000 0.555 182 V N 1.036 120.966 119.914 0.026 0.000 2.255 182 V HA -0.185 3.936 4.120 0.003 0.000 0.247 182 V C 3.362 179.478 176.094 0.037 0.000 1.051 182 V CA 2.619 64.933 62.300 0.024 0.000 1.018 182 V CB -1.238 30.594 31.823 0.014 0.000 0.641 182 V HN 0.747 nan 8.190 nan 0.000 0.445 183 A N 0.597 123.443 122.820 0.043 0.000 1.902 183 A HA -0.098 4.224 4.320 0.003 0.000 0.217 183 A C 2.427 180.048 177.584 0.060 0.000 1.181 183 A CA 2.035 54.105 52.037 0.055 0.000 0.623 183 A CB -1.290 17.743 19.000 0.056 0.000 0.818 183 A HN 0.545 nan 8.150 nan 0.000 0.443 184 G N -0.309 108.526 108.800 0.058 0.000 2.418 184 G HA2 -0.138 3.824 3.960 0.003 0.000 0.217 184 G HA3 -0.138 3.824 3.960 0.003 0.000 0.217 184 G C 1.561 176.494 174.900 0.056 0.000 1.158 184 G CA 1.023 46.159 45.100 0.061 0.000 0.771 184 G HN 0.430 nan 8.290 nan 0.000 0.545 185 L N -0.398 120.854 121.223 0.050 0.000 2.056 185 L HA -0.079 4.263 4.340 0.003 0.000 0.207 185 L C 2.933 179.835 176.870 0.053 0.000 1.078 185 L CA 1.285 56.152 54.840 0.045 0.000 0.749 185 L CB -0.301 41.778 42.059 0.034 0.000 0.901 185 L HN 0.211 nan 8.230 nan 0.000 0.433 186 Q N -0.029 119.808 119.800 0.061 0.000 2.167 186 Q HA -0.109 4.233 4.340 0.003 0.000 0.202 186 Q C 2.159 178.215 176.000 0.095 0.000 0.970 186 Q CA 1.664 57.516 55.803 0.082 0.000 0.855 186 Q CB -0.161 28.634 28.738 0.094 0.000 0.911 186 Q HN 0.442 nan 8.270 nan 0.000 0.438 187 A N 0.066 122.934 122.820 0.079 0.000 1.902 187 A HA -0.144 4.178 4.320 0.003 0.000 0.217 187 A C 2.073 179.701 177.584 0.073 0.000 1.181 187 A CA 1.383 53.462 52.037 0.070 0.000 0.623 187 A CB -0.694 18.345 19.000 0.064 0.000 0.818 187 A HN 0.448 nan 8.150 nan 0.000 0.443 188 I N -0.176 120.432 120.570 0.064 0.000 2.127 188 I HA -0.321 3.851 4.170 0.003 0.000 0.241 188 I C 3.021 179.178 176.117 0.067 0.000 1.075 188 I CA 1.201 62.536 61.300 0.058 0.000 1.334 188 I CB -0.410 37.618 38.000 0.046 0.000 1.040 188 I HN 0.363 nan 8.210 nan 0.000 0.405 189 A N 0.322 123.182 122.820 0.067 0.000 1.908 189 A HA -0.234 4.087 4.320 0.003 0.000 0.218 189 A C 2.380 180.015 177.584 0.086 0.000 1.181 189 A CA 2.695 54.774 52.037 0.070 0.000 0.627 189 A CB -1.163 17.877 19.000 0.066 0.000 0.818 189 A HN 0.443 nan 8.150 nan 0.000 0.445 190 T N 0.079 114.692 114.554 0.099 0.000 2.770 190 T HA 0.103 4.455 4.350 0.003 0.000 0.263 190 T C 2.273 177.023 174.700 0.085 0.000 1.039 190 T CA 1.371 63.529 62.100 0.096 0.000 1.142 190 T CB -0.504 68.413 68.868 0.082 0.000 0.868 190 T HN 0.596 nan 8.240 nan 0.000 0.435 191 A N 1.866 124.763 122.820 0.128 0.000 1.908 191 A HA -0.169 4.153 4.320 0.003 0.000 0.218 191 A C 2.212 179.934 177.584 0.230 0.000 1.181 191 A CA 2.170 54.369 52.037 0.270 0.000 0.627 191 A CB -0.553 18.590 19.000 0.238 0.000 0.818 191 A HN 0.384 nan 8.150 nan 0.000 0.445 192 K N 0.532 121.012 120.400 0.133 0.000 2.026 192 K HA -0.168 4.154 4.320 0.003 0.000 0.208 192 K C 2.255 178.915 176.600 0.100 0.000 1.048 192 K CA 1.854 58.200 56.287 0.098 0.000 0.929 192 K CB -0.359 32.181 32.500 0.067 0.000 0.713 192 K HN 0.605 nan 8.250 nan 0.000 0.439 193 R N 0.422 120.978 120.500 0.092 0.000 2.152 193 R HA -0.078 4.264 4.340 0.003 0.000 0.232 193 R C 1.938 178.292 176.300 0.090 0.000 1.117 193 R CA 1.458 57.605 56.100 0.079 0.000 0.981 193 R CB -0.692 29.649 30.300 0.069 0.000 0.870 193 R HN 0.224 nan 8.270 nan 0.000 0.451 194 L N 0.453 121.746 121.223 0.117 0.000 2.551 194 L HA 0.090 4.431 4.340 0.003 0.000 0.228 194 L C 1.061 178.064 176.870 0.221 0.000 1.153 194 L CA 1.010 55.935 54.840 0.142 0.000 0.851 194 L CB 0.019 42.121 42.059 0.071 0.000 0.959 194 L HN 0.765 nan 8.230 nan 0.000 0.451 195 G N -0.935 107.976 108.800 0.185 0.000 2.184 195 G HA2 -0.195 3.767 3.960 0.003 0.000 0.206 195 G HA3 -0.195 3.767 3.960 0.003 0.000 0.206 195 G C 0.316 175.276 174.900 0.101 0.000 0.995 195 G CA -0.120 45.059 45.100 0.132 0.000 0.651 195 G HN 0.454 nan 8.290 nan 0.000 0.511 196 A N -0.005 122.884 122.820 0.115 0.000 2.351 196 A HA 0.703 5.025 4.320 0.003 0.000 0.257 196 A C 0.683 178.252 177.584 -0.026 0.000 1.087 196 A CA 0.177 52.191 52.037 -0.038 0.000 0.798 196 A CB 0.944 19.833 19.000 -0.185 0.000 1.033 196 A HN 1.137 nan 8.150 nan 0.000 0.488 197 V N 2.661 122.537 119.914 -0.063 0.000 2.455 197 V HA 0.268 4.390 4.120 0.003 0.000 0.273 197 V C -0.054 176.002 176.094 -0.063 0.000 1.045 197 V CA -0.072 62.199 62.300 -0.047 0.000 0.976 197 V CB 0.768 32.562 31.823 -0.048 0.000 0.993 197 V HN 0.541 nan 8.190 nan 0.000 0.475 198 V N 6.673 126.564 119.914 -0.038 0.000 2.409 198 V HA 0.525 4.647 4.120 0.003 0.000 0.291 198 V C 0.059 176.124 176.094 -0.049 0.000 1.020 198 V CA -0.602 61.674 62.300 -0.041 0.000 0.848 198 V CB 1.635 33.455 31.823 -0.004 0.000 0.990 198 V HN 0.716 nan 8.190 nan 0.000 0.430 199 M N 3.618 123.166 119.600 -0.086 0.000 2.598 199 M HA 0.879 5.360 4.480 0.003 0.000 0.317 199 M C -0.146 176.061 176.300 -0.156 0.000 1.201 199 M CA -0.454 54.774 55.300 -0.120 0.000 0.971 199 M CB 1.920 34.422 32.600 -0.163 0.000 1.657 199 M HN 0.738 nan 8.290 nan 0.000 0.470 200 A N 0.864 123.577 122.820 -0.179 0.000 2.539 200 A HA 0.825 5.147 4.320 0.003 0.000 0.296 200 A C -0.911 176.436 177.584 -0.394 0.000 1.073 200 A CA -0.591 51.323 52.037 -0.205 0.000 0.700 200 A CB 2.016 21.012 19.000 -0.006 0.000 1.296 200 A HN 0.748 nan 8.150 nan 0.000 0.405 201 T N 0.278 114.585 114.554 -0.413 0.000 2.933 201 T HA 0.626 4.978 4.350 0.003 0.000 0.305 201 T C -2.174 172.466 174.700 -0.099 0.000 1.092 201 T CA -0.384 61.435 62.100 -0.467 0.000 1.008 201 T CB 1.482 70.046 68.868 -0.507 0.000 1.102 201 T HN 0.788 nan 8.240 nan 0.000 0.469 202 D N 2.258 122.709 120.400 0.085 0.000 2.736 202 D HA 0.222 4.864 4.640 0.003 0.000 0.223 202 D C 1.530 177.943 176.300 0.189 0.000 1.231 202 D CA -0.411 53.691 54.000 0.170 0.000 0.818 202 D CB 2.340 43.268 40.800 0.213 0.000 1.587 202 D HN 0.426 nan 8.370 nan 0.000 0.463 203 V N 1.662 121.646 119.914 0.117 0.000 2.490 203 V HA 0.021 4.143 4.120 0.003 0.000 0.250 203 V C 1.137 177.286 176.094 0.093 0.000 1.061 203 V CA 0.854 63.209 62.300 0.091 0.000 1.064 203 V CB -0.697 31.159 31.823 0.055 0.000 0.670 203 V HN 0.354 nan 8.190 nan 0.000 0.461 204 R N 0.328 120.878 120.500 0.083 0.000 2.543 204 R HA 0.531 4.873 4.340 0.003 0.000 0.277 204 R C 1.267 177.584 176.300 0.028 0.000 1.074 204 R CA 0.377 56.503 56.100 0.044 0.000 1.076 204 R CB 0.820 31.135 30.300 0.024 0.000 0.993 204 R HN 0.414 nan 8.270 nan 0.000 0.459 205 A N 2.197 125.007 122.820 -0.016 0.000 2.095 205 A HA 0.066 4.388 4.320 0.003 0.000 0.212 205 A C 1.848 179.334 177.584 -0.163 0.000 1.162 205 A CA 0.910 52.903 52.037 -0.074 0.000 0.753 205 A CB -0.040 18.939 19.000 -0.035 0.000 0.840 205 A HN 0.774 nan 8.150 nan 0.000 0.468 206 A N -0.770 121.981 122.820 -0.116 0.000 2.172 206 A HA 0.029 4.351 4.320 0.003 0.000 0.216 206 A C 2.013 179.495 177.584 -0.170 0.000 1.154 206 A CA 1.795 53.758 52.037 -0.124 0.000 0.701 206 A CB -0.873 18.084 19.000 -0.072 0.000 0.789 206 A HN 0.348 nan 8.150 nan 0.000 0.465 207 T N -0.331 114.095 114.554 -0.212 0.000 2.821 207 T HA -0.108 4.243 4.350 0.003 0.000 0.267 207 T C 1.951 176.385 174.700 -0.443 0.000 1.046 207 T CA 1.476 63.440 62.100 -0.227 0.000 1.139 207 T CB -0.138 68.675 68.868 -0.092 0.000 0.871 207 T HN 0.651 nan 8.240 nan 0.000 0.454 208 K N 1.147 121.014 120.400 -0.888 0.000 2.059 208 K HA -0.229 4.092 4.320 0.003 0.000 0.212 208 K C 2.263 178.633 176.600 -0.384 0.000 1.050 208 K CA 1.829 57.490 56.287 -1.043 0.000 0.927 208 K CB -0.142 31.797 32.500 -0.936 0.000 0.714 208 K HN 0.390 nan 8.250 nan 0.000 0.447 209 E N 0.164 120.205 120.200 -0.264 0.000 2.110 209 E HA -0.216 4.136 4.350 0.003 0.000 0.193 209 E C 2.104 178.646 176.600 -0.096 0.000 0.988 209 E CA 1.264 57.580 56.400 -0.139 0.000 0.804 209 E CB 0.107 29.742 29.700 -0.109 0.000 0.745 209 E HN 0.444 nan 8.360 nan 0.000 0.458 210 Q N -0.150 119.589 119.800 -0.102 0.000 2.079 210 Q HA -0.130 4.211 4.340 0.003 0.000 0.200 210 Q C 2.345 178.328 176.000 -0.027 0.000 0.974 210 Q CA 1.417 57.187 55.803 -0.054 0.000 0.840 210 Q CB 0.072 28.782 28.738 -0.046 0.000 0.898 210 Q HN 0.196 nan 8.270 nan 0.000 0.430 211 V N 1.446 121.344 119.914 -0.026 0.000 2.287 211 V HA -0.273 3.849 4.120 0.003 0.000 0.248 211 V C 1.885 177.995 176.094 0.026 0.000 1.053 211 V CA 2.048 64.368 62.300 0.034 0.000 1.027 211 V CB -0.456 31.445 31.823 0.131 0.000 0.646 211 V HN 0.365 nan 8.190 nan 0.000 0.447 212 E N 0.461 120.663 120.200 0.003 0.000 2.150 212 E HA -0.158 4.194 4.350 0.003 0.000 0.193 212 E C 2.253 178.854 176.600 0.001 0.000 0.985 212 E CA 1.344 57.748 56.400 0.006 0.000 0.814 212 E CB -0.235 29.460 29.700 -0.008 0.000 0.752 212 E HN 0.725 nan 8.360 nan 0.000 0.466 213 S N 0.378 116.073 115.700 -0.008 0.000 2.500 213 S HA -0.066 4.405 4.470 0.003 0.000 0.239 213 S C 1.547 176.150 174.600 0.005 0.000 0.989 213 S CA 0.637 58.834 58.200 -0.005 0.000 0.951 213 S CB -0.076 63.117 63.200 -0.012 0.000 0.759 213 S HN 0.191 nan 8.310 nan 0.000 0.523 214 L N 0.543 121.774 121.223 0.012 0.000 2.857 214 L HA 0.413 4.754 4.340 0.003 0.000 0.249 214 L C 1.586 178.471 176.870 0.025 0.000 1.172 214 L CA 0.172 55.024 54.840 0.021 0.000 0.980 214 L CB -0.008 42.068 42.059 0.027 0.000 1.299 214 L HN 0.516 nan 8.230 nan 0.000 0.535 215 G N 0.138 108.950 108.800 0.021 0.000 2.148 215 G HA2 -0.248 3.714 3.960 0.003 0.000 0.254 215 G HA3 -0.248 3.714 3.960 0.003 0.000 0.254 215 G C 0.561 175.475 174.900 0.023 0.000 0.981 215 G CA 0.044 45.156 45.100 0.021 0.000 0.670 215 G HN 0.514 nan 8.290 nan 0.000 0.528 216 G N -0.619 108.198 108.800 0.028 0.000 2.504 216 G HA2 0.565 4.526 3.960 0.003 0.000 0.288 216 G HA3 0.565 4.526 3.960 0.003 0.000 0.288 216 G C -0.173 174.751 174.900 0.040 0.000 1.182 216 G CA -0.546 44.572 45.100 0.029 0.000 0.894 216 G HN 0.347 nan 8.290 nan 0.000 0.521 217 K N 0.157 120.575 120.400 0.029 0.000 2.235 217 K HA 0.290 4.611 4.320 0.003 0.000 0.266 217 K C -1.317 175.323 176.600 0.066 0.000 0.980 217 K CA -0.499 55.814 56.287 0.043 0.000 0.849 217 K CB 1.975 34.479 32.500 0.006 0.000 1.098 217 K HN 0.360 nan 8.250 nan 0.000 0.445 218 F N 3.749 123.669 119.950 -0.050 0.000 2.396 218 F HA 0.310 4.838 4.527 0.002 0.000 0.343 218 F C 0.142 175.904 175.800 -0.062 0.000 1.104 218 F CA -0.718 57.246 58.000 -0.060 0.000 1.161 218 F CB 0.545 39.517 39.000 -0.046 0.000 1.146 218 F HN 0.373 nan 8.300 nan 0.000 0.522 219 I N 5.846 126.009 120.570 -0.679 0.000 2.436 219 I HA 0.168 4.340 4.170 0.003 0.000 0.289 219 I C 0.032 175.928 176.117 -0.368 0.000 1.083 219 I CA 0.100 61.128 61.300 -0.452 0.000 1.372 219 I CB 0.172 37.900 38.000 -0.453 0.000 1.408 219 I HN 0.637 nan 8.210 nan 0.000 0.516 220 T N 2.453 116.935 114.554 -0.120 0.000 2.907 220 T HA 0.542 4.894 4.350 0.003 0.000 0.290 220 T C 0.712 175.395 174.700 -0.028 0.000 1.066 220 T CA -0.746 61.344 62.100 -0.016 0.000 1.012 220 T CB 2.014 70.930 68.868 0.080 0.000 1.184 220 T HN 0.276 nan 8.240 nan 0.000 0.522 221 V N -1.178 118.732 119.914 -0.007 0.000 2.602 221 V HA 0.245 4.366 4.120 0.003 0.000 0.235 221 V C 0.641 176.732 176.094 -0.004 0.000 1.087 221 V CA 0.717 63.009 62.300 -0.013 0.000 1.117 221 V CB -1.903 29.912 31.823 -0.014 0.000 0.820 221 V HN 1.195 nan 8.190 nan 0.000 0.490 243 F N 4.258 124.211 119.950 0.006 0.000 2.359 243 F HA 0.442 4.971 4.527 0.003 0.000 0.355 243 F C -0.225 175.579 175.800 0.006 0.000 1.132 243 F CA -0.316 57.688 58.000 0.006 0.000 1.246 243 F CB 0.195 39.197 39.000 0.004 0.000 1.569 243 F HN -0.036 nan 8.300 nan 0.000 0.561 244 R N 4.616 124.983 120.500 -0.221 0.000 2.878 244 R HA 0.121 4.463 4.340 0.003 0.000 0.239 244 R C 0.403 176.519 176.300 -0.307 0.000 1.515 244 R CA 0.073 56.062 56.100 -0.185 0.000 1.210 244 R CB 0.113 30.348 30.300 -0.109 0.000 1.209 244 R HN 0.520 nan 8.270 nan 0.000 0.610 245 K N 1.365 121.589 120.400 -0.293 0.000 2.618 245 K HA 0.120 4.441 4.320 0.003 0.000 0.207 245 K C 0.609 177.165 176.600 -0.073 0.000 1.058 245 K CA -0.235 55.924 56.287 -0.214 0.000 1.086 245 K CB 0.779 33.129 32.500 -0.250 0.000 0.827 245 K HN 0.141 nan 8.250 nan 0.000 0.481 246 K N 0.674 121.042 120.400 -0.054 0.000 2.366 246 K HA -0.106 4.216 4.320 0.003 0.000 0.198 246 K C 1.837 178.412 176.600 -0.041 0.000 1.044 246 K CA 0.809 57.079 56.287 -0.029 0.000 0.973 246 K CB 0.419 32.910 32.500 -0.016 0.000 0.767 246 K HN 0.130 nan 8.250 nan 0.000 0.475 247 Q N 1.369 121.133 119.800 -0.060 0.000 2.046 247 Q HA -0.043 4.299 4.340 0.003 0.000 0.200 247 Q C 1.873 177.841 176.000 -0.054 0.000 0.975 247 Q CA 1.988 57.754 55.803 -0.063 0.000 0.836 247 Q CB -0.347 28.349 28.738 -0.069 0.000 0.896 247 Q HN 0.226 nan 8.270 nan 0.000 0.428 248 A N 0.159 122.950 122.820 -0.048 0.000 2.019 248 A HA -0.213 4.109 4.320 0.003 0.000 0.219 248 A C 2.012 179.587 177.584 -0.015 0.000 1.164 248 A CA 1.668 53.691 52.037 -0.023 0.000 0.644 248 A CB -0.643 18.342 19.000 -0.024 0.000 0.805 248 A HN 0.602 nan 8.150 nan 0.000 0.449 249 E N -0.376 119.812 120.200 -0.021 0.000 2.072 249 E HA -0.050 4.302 4.350 0.003 0.000 0.190 249 E C 2.153 178.738 176.600 -0.024 0.000 0.982 249 E CA 0.805 57.195 56.400 -0.015 0.000 0.803 249 E CB -0.187 29.506 29.700 -0.011 0.000 0.755 249 E HN 0.567 nan 8.360 nan 0.000 0.453 250 A N 0.295 123.092 122.820 -0.038 0.000 1.969 250 A HA -0.089 4.232 4.320 0.003 0.000 0.218 250 A C 2.307 179.849 177.584 -0.070 0.000 1.169 250 A CA 0.940 52.945 52.037 -0.055 0.000 0.635 250 A CB -0.345 18.613 19.000 -0.069 0.000 0.810 250 A HN 0.197 nan 8.150 nan 0.000 0.445 251 V N -0.388 119.490 119.914 -0.061 0.000 2.307 251 V HA -0.193 3.929 4.120 0.003 0.000 0.245 251 V C 2.454 178.547 176.094 -0.003 0.000 1.045 251 V CA 1.828 64.097 62.300 -0.051 0.000 1.024 251 V CB -0.654 31.176 31.823 0.011 0.000 0.651 251 V HN 0.580 nan 8.190 nan 0.000 0.449 252 L N 0.556 121.784 121.223 0.008 0.000 2.046 252 L HA -0.180 4.162 4.340 0.003 0.000 0.208 252 L C 2.432 179.300 176.870 -0.003 0.000 1.077 252 L CA 2.222 57.070 54.840 0.013 0.000 0.747 252 L CB -0.819 41.243 42.059 0.004 0.000 0.896 252 L HN 0.277 nan 8.230 nan 0.000 0.432 253 K N -0.911 119.479 120.400 -0.017 0.000 2.074 253 K HA -0.224 4.098 4.320 0.003 0.000 0.209 253 K C 1.962 178.545 176.600 -0.030 0.000 1.048 253 K CA 1.773 58.046 56.287 -0.023 0.000 0.926 253 K CB -0.032 32.451 32.500 -0.029 0.000 0.713 253 K HN 0.341 nan 8.250 nan 0.000 0.444 254 E N 0.484 120.658 120.200 -0.044 0.000 2.112 254 E HA -0.127 4.225 4.350 0.003 0.000 0.190 254 E C 1.958 178.536 176.600 -0.036 0.000 0.979 254 E CA 0.510 56.876 56.400 -0.057 0.000 0.814 254 E CB -0.177 29.462 29.700 -0.100 0.000 0.762 254 E HN 0.230 nan 8.360 nan 0.000 0.460 255 L N 0.756 121.977 121.223 -0.003 0.000 2.131 255 L HA -0.123 4.219 4.340 0.003 0.000 0.210 255 L C 2.165 179.044 176.870 0.014 0.000 1.092 255 L CA 1.066 55.929 54.840 0.038 0.000 0.759 255 L CB -0.288 41.833 42.059 0.103 0.000 0.903 255 L HN -0.105 nan 8.230 nan 0.000 0.435 256 V N -0.637 119.278 119.914 0.002 0.000 2.626 256 V HA -0.246 3.876 4.120 0.003 0.000 0.252 256 V C 2.238 178.327 176.094 -0.007 0.000 1.067 256 V CA 1.701 64.000 62.300 -0.003 0.000 1.081 256 V CB -0.652 31.168 31.823 -0.006 0.000 0.686 256 V HN 0.466 nan 8.190 nan 0.000 0.468 257 K N -0.754 119.636 120.400 -0.016 0.000 2.393 257 K HA 0.106 4.428 4.320 0.003 0.000 0.193 257 K C 0.607 177.186 176.600 -0.035 0.000 1.026 257 K CA 0.051 56.325 56.287 -0.022 0.000 1.064 257 K CB 0.225 32.708 32.500 -0.028 0.000 0.833 257 K HN 0.362 nan 8.250 nan 0.000 0.521 258 T N 1.928 116.458 114.554 -0.040 0.000 2.884 258 T HA 0.044 4.396 4.350 0.003 0.000 0.298 258 T C 0.534 175.175 174.700 -0.098 0.000 0.998 258 T CA -0.143 61.914 62.100 -0.071 0.000 1.124 258 T CB 1.163 70.005 68.868 -0.044 0.000 0.931 258 T HN 0.067 nan 8.240 nan 0.000 0.531 259 D N 1.720 122.002 120.400 -0.198 0.000 2.262 259 D HA 0.147 4.789 4.640 0.003 0.000 0.212 259 D C 0.495 176.501 176.300 -0.490 0.000 0.964 259 D CA 0.875 54.660 54.000 -0.359 0.000 0.875 259 D CB 0.638 41.095 40.800 -0.571 0.000 0.996 259 D HN 0.441 nan 8.370 nan 0.000 0.497 260 I N 0.952 121.288 120.570 -0.390 0.000 2.500 260 I HA 0.362 4.534 4.170 0.003 0.000 0.286 260 I C -0.936 175.124 176.117 -0.095 0.000 1.063 260 I CA -0.808 60.337 61.300 -0.259 0.000 1.062 260 I CB 2.234 40.068 38.000 -0.277 0.000 1.223 260 I HN -0.220 nan 8.210 nan 0.000 0.435 261 A N 7.990 130.802 122.820 -0.012 0.000 2.271 261 A HA 0.823 5.145 4.320 0.003 0.000 0.317 261 A C -0.612 177.036 177.584 0.107 0.000 1.245 261 A CA -0.370 51.729 52.037 0.102 0.000 0.857 261 A CB 0.544 19.639 19.000 0.158 0.000 1.175 261 A HN 0.689 nan 8.150 nan 0.000 0.512 262 I N 2.851 123.513 120.570 0.153 0.000 2.389 262 I HA 0.360 4.531 4.170 0.003 0.000 0.288 262 I C 0.190 176.423 176.117 0.193 0.000 0.999 262 I CA -0.308 61.067 61.300 0.125 0.000 1.129 262 I CB 2.245 40.299 38.000 0.091 0.000 1.288 262 I HN 0.708 nan 8.210 nan 0.000 0.444 263 T N 0.429 115.057 114.554 0.123 0.000 2.779 263 T HA 0.417 4.769 4.350 0.003 0.000 0.280 263 T C 0.422 175.169 174.700 0.080 0.000 0.987 263 T CA -0.482 61.688 62.100 0.117 0.000 0.966 263 T CB 1.559 70.408 68.868 -0.033 0.000 0.933 263 T HN 0.719 nan 8.240 nan 0.000 0.442 264 T N -0.946 113.667 114.554 0.098 0.000 3.058 264 T HA 0.503 4.854 4.350 0.003 0.000 0.278 264 T C 0.786 175.523 174.700 0.062 0.000 0.974 264 T CA -0.012 62.132 62.100 0.073 0.000 0.893 264 T CB -0.022 68.892 68.868 0.076 0.000 1.138 264 T HN 0.976 nan 8.240 nan 0.000 0.529 265 A N 1.804 124.663 122.820 0.064 0.000 2.451 265 A HA 0.668 4.990 4.320 0.003 0.000 0.266 265 A C -0.533 177.073 177.584 0.035 0.000 1.119 265 A CA -0.275 51.794 52.037 0.054 0.000 0.786 265 A CB -0.063 18.973 19.000 0.060 0.000 1.061 265 A HN 0.507 nan 8.150 nan 0.000 0.503 266 L N 3.520 124.763 121.223 0.034 0.000 2.410 266 L HA 0.613 4.955 4.340 0.003 0.000 0.270 266 L C -0.852 176.034 176.870 0.025 0.000 0.983 266 L CA -0.068 54.789 54.840 0.028 0.000 0.822 266 L CB 1.798 43.876 42.059 0.031 0.000 1.285 266 L HN 0.632 nan 8.230 nan 0.000 0.409 267 I N 6.154 126.736 120.570 0.021 0.000 2.382 267 I HA 0.378 4.550 4.170 0.003 0.000 0.285 267 I C -2.091 174.037 176.117 0.018 0.000 1.007 267 I CA -1.800 59.512 61.300 0.019 0.000 1.142 267 I CB 1.671 39.681 38.000 0.017 0.000 1.289 267 I HN 0.440 nan 8.210 nan 0.000 0.453 268 P HA 0.102 nan 4.420 nan 0.000 0.265 268 P C 0.965 178.274 177.300 0.016 0.000 1.193 268 P CA 0.565 63.677 63.100 0.020 0.000 0.765 268 P CB 0.717 32.430 31.700 0.020 0.000 0.823 269 G N 1.274 110.082 108.800 0.013 0.000 2.245 269 G HA2 -0.227 3.735 3.960 0.003 0.000 0.264 269 G HA3 -0.227 3.735 3.960 0.003 0.000 0.264 269 G C 0.210 175.114 174.900 0.008 0.000 0.985 269 G CA 0.249 45.355 45.100 0.009 0.000 0.625 269 G HN 0.541 nan 8.290 nan 0.000 0.536 270 K N 0.404 120.810 120.400 0.009 0.000 2.350 270 K HA 0.605 4.927 4.320 0.003 0.000 0.241 270 K C -2.674 173.930 176.600 0.006 0.000 0.994 270 K CA -2.065 54.227 56.287 0.008 0.000 0.839 270 K CB 1.333 33.839 32.500 0.010 0.000 1.244 270 K HN -0.011 nan 8.250 nan 0.000 0.443 271 P HA 0.090 nan 4.420 nan 0.000 0.269 271 P C -0.844 176.457 177.300 0.002 0.000 1.209 271 P CA -0.225 62.876 63.100 0.002 0.000 0.776 271 P CB 0.392 32.092 31.700 -0.000 0.000 0.876 272 A N 4.514 127.334 122.820 0.000 0.000 2.462 272 A HA 0.380 4.702 4.320 0.003 0.000 0.243 272 A C -1.914 175.666 177.584 -0.006 0.000 1.076 272 A CA -1.011 51.026 52.037 -0.000 0.000 0.773 272 A CB -1.046 17.952 19.000 -0.003 0.000 1.010 272 A HN 0.433 nan 8.150 nan 0.000 0.493 273 P HA 0.167 nan 4.420 nan 0.000 0.271 273 P C -0.544 176.740 177.300 -0.026 0.000 1.216 273 P CA -0.095 63.000 63.100 -0.007 0.000 0.776 273 P CB 0.706 32.409 31.700 0.004 0.000 0.881 274 V N 5.013 124.908 119.914 -0.032 0.000 2.405 274 V HA 0.033 4.155 4.120 0.003 0.000 0.264 274 V C 1.623 177.671 176.094 -0.077 0.000 1.048 274 V CA 0.372 62.638 62.300 -0.056 0.000 0.966 274 V CB -0.027 31.770 31.823 -0.043 0.000 1.015 274 V HN 0.484 nan 8.190 nan 0.000 0.477 275 L N 5.296 126.435 121.223 -0.140 0.000 2.537 275 L HA 0.425 4.767 4.340 0.003 0.000 0.224 275 L C 0.360 177.025 176.870 -0.341 0.000 1.065 275 L CA 0.559 55.273 54.840 -0.210 0.000 0.860 275 L CB 0.361 42.261 42.059 -0.265 0.000 1.086 275 L HN 0.438 nan 8.230 nan 0.000 0.482 276 I N 0.759 121.132 120.570 -0.328 0.000 2.466 276 I HA 0.168 4.340 4.170 0.003 0.000 0.279 276 I C 0.294 176.324 176.117 -0.146 0.000 1.033 276 I CA -0.415 60.721 61.300 -0.274 0.000 1.123 276 I CB 1.695 39.489 38.000 -0.343 0.000 1.237 276 I HN 0.031 nan 8.210 nan 0.000 0.460 277 T N 0.066 114.560 114.554 -0.099 0.000 2.766 277 T HA 0.119 4.471 4.350 0.003 0.000 0.295 277 T C 1.045 175.716 174.700 -0.049 0.000 1.024 277 T CA -0.373 61.690 62.100 -0.061 0.000 1.018 277 T CB 1.662 70.503 68.868 -0.045 0.000 1.002 277 T HN 0.702 nan 8.240 nan 0.000 0.532 278 E N -0.027 120.157 120.200 -0.026 0.000 2.110 278 E HA -0.214 4.138 4.350 0.003 0.000 0.193 278 E C 2.012 178.568 176.600 -0.073 0.000 0.988 278 E CA 1.297 57.692 56.400 -0.008 0.000 0.804 278 E CB -0.079 29.643 29.700 0.038 0.000 0.745 278 E HN 0.857 nan 8.360 nan 0.000 0.458 279 E N -0.101 120.057 120.200 -0.069 0.000 2.110 279 E HA -0.217 4.135 4.350 0.003 0.000 0.193 279 E C 2.038 178.587 176.600 -0.085 0.000 0.988 279 E CA 1.247 57.596 56.400 -0.086 0.000 0.804 279 E CB -0.014 29.654 29.700 -0.053 0.000 0.745 279 E HN 0.376 nan 8.360 nan 0.000 0.458 280 M N -0.156 119.405 119.600 -0.065 0.000 2.175 280 M HA -0.152 4.330 4.480 0.003 0.000 0.264 280 M C 2.274 178.540 176.300 -0.055 0.000 1.063 280 M CA 0.901 56.168 55.300 -0.054 0.000 1.119 280 M CB 0.073 32.641 32.600 -0.053 0.000 1.377 280 M HN 0.063 nan 8.290 nan 0.000 0.415 281 V N 0.447 120.326 119.914 -0.058 0.000 2.343 281 V HA -0.260 3.862 4.120 0.003 0.000 0.247 281 V C 2.571 178.630 176.094 -0.059 0.000 1.051 281 V CA 2.340 64.625 62.300 -0.025 0.000 1.036 281 V CB -1.546 30.308 31.823 0.050 0.000 0.654 281 V HN 0.640 nan 8.190 nan 0.000 0.451 282 T N -1.291 113.141 114.554 -0.204 0.000 2.849 282 T HA -0.250 4.102 4.350 0.003 0.000 0.270 282 T C 1.596 176.227 174.700 -0.114 0.000 1.066 282 T CA 1.465 63.394 62.100 -0.285 0.000 1.130 282 T CB -0.387 68.237 68.868 -0.407 0.000 0.864 282 T HN 0.484 nan 8.240 nan 0.000 0.481 283 K N 0.319 120.672 120.400 -0.078 0.000 2.444 283 K HA 0.301 4.623 4.320 0.003 0.000 0.193 283 K C 0.507 177.097 176.600 -0.017 0.000 1.024 283 K CA -0.001 56.262 56.287 -0.041 0.000 1.077 283 K CB -0.072 32.407 32.500 -0.035 0.000 0.833 283 K HN 0.462 nan 8.250 nan 0.000 0.517 284 M N 1.879 121.474 119.600 -0.009 0.000 2.291 284 M HA 0.113 4.595 4.480 0.003 0.000 0.324 284 M C 0.198 176.511 176.300 0.021 0.000 1.148 284 M CA -0.342 54.963 55.300 0.009 0.000 1.104 284 M CB 0.884 33.493 32.600 0.015 0.000 1.483 284 M HN -0.043 nan 8.290 nan 0.000 0.467 285 K N 1.066 121.482 120.400 0.026 0.000 2.202 285 K HA 0.481 4.802 4.320 0.003 0.000 0.264 285 K C -2.814 173.818 176.600 0.054 0.000 1.010 285 K CA -1.691 54.618 56.287 0.036 0.000 0.940 285 K CB -0.228 32.294 32.500 0.037 0.000 0.983 285 K HN 0.185 nan 8.250 nan 0.000 0.475 286 P HA 0.008 nan 4.420 nan 0.000 0.269 286 P C 0.553 177.902 177.300 0.082 0.000 1.209 286 P CA 0.767 63.902 63.100 0.059 0.000 0.776 286 P CB 0.598 32.323 31.700 0.042 0.000 0.876 287 G N 0.846 109.702 108.800 0.094 0.000 2.199 287 G HA2 -0.240 3.722 3.960 0.003 0.000 0.254 287 G HA3 -0.240 3.722 3.960 0.003 0.000 0.254 287 G C 0.458 175.515 174.900 0.261 0.000 0.982 287 G CA 0.112 45.301 45.100 0.148 0.000 0.632 287 G HN 0.594 nan 8.290 nan 0.000 0.529 288 S N -0.808 114.991 115.700 0.164 0.000 2.593 288 S HA 0.583 5.055 4.470 0.003 0.000 0.269 288 S C 0.228 174.871 174.600 0.070 0.000 1.334 288 S CA 0.228 58.483 58.200 0.091 0.000 1.015 288 S CB 2.071 65.292 63.200 0.034 0.000 0.912 288 S HN 0.928 nan 8.310 nan 0.000 0.541 289 V N 2.546 122.461 119.914 0.003 0.000 2.668 289 V HA 0.434 4.556 4.120 0.003 0.000 0.304 289 V C -0.737 175.351 176.094 -0.010 0.000 1.071 289 V CA -0.504 61.807 62.300 0.019 0.000 0.894 289 V CB 1.632 33.490 31.823 0.058 0.000 1.008 289 V HN 0.727 nan 8.190 nan 0.000 0.425 290 I N 5.231 125.799 120.570 -0.002 0.000 2.354 290 I HA 0.474 4.646 4.170 0.003 0.000 0.292 290 I C -0.799 175.312 176.117 -0.010 0.000 0.989 290 I CA -0.459 60.835 61.300 -0.010 0.000 1.188 290 I CB 1.764 39.747 38.000 -0.029 0.000 1.342 290 I HN 0.435 nan 8.210 nan 0.000 0.457 291 I N 5.823 126.397 120.570 0.006 0.000 2.307 291 I HA 0.161 4.333 4.170 0.003 0.000 0.289 291 I C -0.087 176.032 176.117 0.003 0.000 1.021 291 I CA -0.009 61.295 61.300 0.006 0.000 1.224 291 I CB 0.760 38.781 38.000 0.036 0.000 1.376 291 I HN 0.401 nan 8.210 nan 0.000 0.470 292 D N 6.837 127.226 120.400 -0.019 0.000 2.467 292 D HA 0.230 4.871 4.640 0.003 0.000 0.220 292 D C 0.798 177.098 176.300 -0.000 0.000 1.103 292 D CA -0.095 53.894 54.000 -0.019 0.000 0.886 292 D CB 0.852 41.627 40.800 -0.040 0.000 1.025 292 D HN 0.444 nan 8.370 nan 0.000 0.514 293 L N 2.063 123.298 121.223 0.020 0.000 2.610 293 L HA 0.075 4.417 4.340 0.003 0.000 0.232 293 L C 1.738 178.625 176.870 0.028 0.000 1.149 293 L CA 0.299 55.159 54.840 0.034 0.000 0.872 293 L CB 0.019 42.106 42.059 0.047 0.000 0.992 293 L HN 0.349 nan 8.230 nan 0.000 0.447 294 A N -0.913 121.916 122.820 0.015 0.000 2.379 294 A HA 0.084 4.406 4.320 0.003 0.000 0.236 294 A C 1.948 179.533 177.584 0.002 0.000 1.272 294 A CA 0.054 52.097 52.037 0.011 0.000 0.886 294 A CB -0.047 18.956 19.000 0.005 0.000 0.962 294 A HN 0.126 nan 8.150 nan 0.000 0.504 295 V N 0.139 120.053 119.914 0.000 0.000 2.594 295 V HA -0.238 3.884 4.120 0.003 0.000 0.253 295 V C 2.026 178.119 176.094 -0.002 0.000 1.069 295 V CA 2.618 64.914 62.300 -0.007 0.000 1.082 295 V CB -0.380 31.435 31.823 -0.012 0.000 0.680 295 V HN 0.734 nan 8.190 nan 0.000 0.469 296 E N 0.033 120.237 120.200 0.006 0.000 2.274 296 E HA 0.021 4.372 4.350 0.003 0.000 0.194 296 E C 1.625 178.226 176.600 0.001 0.000 0.996 296 E CA 0.899 57.301 56.400 0.004 0.000 0.840 296 E CB -0.138 29.568 29.700 0.009 0.000 0.772 296 E HN 0.639 nan 8.360 nan 0.000 0.491 297 A N -0.118 122.704 122.820 0.003 0.000 2.610 297 A HA 0.475 4.797 4.320 0.003 0.000 0.286 297 A C 1.235 178.818 177.584 -0.002 0.000 1.306 297 A CA 0.455 52.494 52.037 0.002 0.000 0.942 297 A CB -0.041 18.963 19.000 0.008 0.000 1.112 297 A HN 0.264 nan 8.150 nan 0.000 0.527 298 G N -1.553 107.244 108.800 -0.006 0.000 2.254 298 G HA2 0.260 4.222 3.960 0.003 0.000 0.225 298 G HA3 0.260 4.222 3.960 0.003 0.000 0.225 298 G C 1.330 176.220 174.900 -0.016 0.000 1.003 298 G CA 0.379 45.473 45.100 -0.010 0.000 0.622 298 G HN 2.521 nan 8.290 nan 0.000 0.507 299 G N -0.688 108.102 108.800 -0.017 0.000 2.721 299 G HA2 0.045 4.007 3.960 0.003 0.000 0.686 299 G HA3 0.045 4.007 3.960 0.003 0.000 0.686 299 G C 0.145 175.023 174.900 -0.038 0.000 1.236 299 G CA 0.424 45.508 45.100 -0.026 0.000 0.786 299 G HN 1.064 nan 8.290 nan 0.000 0.616 300 N N -0.877 117.792 118.700 -0.053 0.000 2.494 300 N HA 0.162 4.903 4.740 0.003 0.000 0.182 300 N C 0.754 176.194 175.510 -0.117 0.000 1.076 300 N CA 1.020 54.019 53.050 -0.085 0.000 0.908 300 N CB 0.479 38.902 38.487 -0.106 0.000 0.967 300 N HN 0.686 nan 8.380 nan 0.000 0.449 301 C N 0.664 119.906 119.300 -0.095 0.000 2.369 301 C HA 0.392 4.853 4.460 0.003 0.000 0.322 301 C C -1.523 173.435 174.990 -0.054 0.000 1.258 301 C CA -2.122 56.843 59.018 -0.088 0.000 1.487 301 C CB 1.100 28.784 27.740 -0.093 0.000 2.165 301 C HN 0.206 nan 8.230 nan 0.000 0.483 302 P HA -0.081 nan 4.420 nan 0.000 0.219 302 P C 1.329 178.617 177.300 -0.020 0.000 1.146 302 P CA 1.362 64.447 63.100 -0.026 0.000 0.808 302 P CB 0.063 31.752 31.700 -0.019 0.000 0.779 303 L N -1.014 120.198 121.223 -0.018 0.000 2.376 303 L HA -0.020 4.322 4.340 0.003 0.000 0.219 303 L C 1.224 178.078 176.870 -0.027 0.000 1.133 303 L CA 0.265 55.096 54.840 -0.015 0.000 0.816 303 L CB -0.812 41.246 42.059 -0.002 0.000 0.933 303 L HN 0.053 nan 8.230 nan 0.000 0.449 304 S N 0.161 115.841 115.700 -0.033 0.000 2.572 304 S HA 0.209 4.681 4.470 0.003 0.000 0.279 304 S C -0.170 174.410 174.600 -0.033 0.000 1.341 304 S CA -0.495 57.682 58.200 -0.039 0.000 1.043 304 S CB 1.179 64.353 63.200 -0.044 0.000 0.887 304 S HN 0.199 nan 8.310 nan 0.000 0.516 305 E N 1.998 122.176 120.200 -0.036 0.000 2.256 305 E HA 0.373 4.725 4.350 0.003 0.000 0.268 305 E C -2.868 173.717 176.600 -0.025 0.000 0.877 305 E CA -2.569 53.815 56.400 -0.027 0.000 0.757 305 E CB 1.810 31.496 29.700 -0.024 0.000 1.183 305 E HN 0.420 nan 8.360 nan 0.000 0.418 306 P HA -0.031 nan 4.420 nan 0.000 0.260 306 P C 0.586 177.889 177.300 0.005 0.000 1.185 306 P CA 0.993 64.090 63.100 -0.004 0.000 0.763 306 P CB 0.341 32.040 31.700 -0.001 0.000 0.776 307 G N 1.965 110.778 108.800 0.021 0.000 2.153 307 G HA2 -0.264 3.698 3.960 0.003 0.000 0.252 307 G HA3 -0.264 3.698 3.960 0.003 0.000 0.252 307 G C -0.015 174.910 174.900 0.042 0.000 0.994 307 G CA -0.002 45.131 45.100 0.055 0.000 0.698 307 G HN 0.551 nan 8.290 nan 0.000 0.521 308 K N -0.764 119.627 120.400 -0.014 0.000 2.435 308 K HA 0.691 5.013 4.320 0.003 0.000 0.251 308 K C -0.439 176.107 176.600 -0.089 0.000 0.954 308 K CA -1.063 55.207 56.287 -0.027 0.000 0.820 308 K CB 2.070 34.558 32.500 -0.020 0.000 1.292 308 K HN 0.099 nan 8.250 nan 0.000 0.436 309 I N 2.506 123.040 120.570 -0.060 0.000 2.307 309 I HA 0.184 4.356 4.170 0.003 0.000 0.289 309 I C -0.484 175.613 176.117 -0.034 0.000 1.021 309 I CA -0.904 60.358 61.300 -0.065 0.000 1.224 309 I CB 1.408 39.391 38.000 -0.028 0.000 1.376 309 I HN 0.130 nan 8.210 nan 0.000 0.470 310 V N 7.317 127.206 119.914 -0.041 0.000 2.539 310 V HA 0.358 4.480 4.120 0.003 0.000 0.292 310 V C 0.081 176.156 176.094 -0.032 0.000 1.045 310 V CA -0.674 61.605 62.300 -0.035 0.000 0.945 310 V CB 1.987 33.786 31.823 -0.040 0.000 0.993 310 V HN 0.358 nan 8.190 nan 0.000 0.464 311 V N 4.902 124.794 119.914 -0.035 0.000 2.357 311 V HA 0.550 4.672 4.120 0.003 0.000 0.284 311 V C -0.147 175.900 176.094 -0.078 0.000 1.018 311 V CA -0.574 61.704 62.300 -0.036 0.000 0.841 311 V CB 1.282 33.092 31.823 -0.022 0.000 0.991 311 V HN 0.891 nan 8.190 nan 0.000 0.437 312 K N 2.788 123.128 120.400 -0.100 0.000 2.501 312 K HA 0.494 4.815 4.320 0.003 0.000 0.252 312 K C -0.237 176.242 176.600 -0.201 0.000 0.934 312 K CA -0.688 55.447 56.287 -0.253 0.000 0.797 312 K CB 0.898 33.191 32.500 -0.345 0.000 1.270 312 K HN 0.813 nan 8.250 nan 0.000 0.431 313 H N 1.359 120.427 119.070 -0.002 0.000 2.820 313 H HA -0.197 4.361 4.556 0.003 0.000 0.295 313 H C 0.715 176.045 175.328 0.005 0.000 1.187 313 H CA 1.404 57.452 56.048 -0.000 0.000 1.144 313 H CB -1.569 28.191 29.762 -0.003 0.000 1.354 313 H HN 1.133 nan 8.280 nan 0.000 0.395 314 G N -1.481 107.355 108.800 0.060 0.000 2.179 314 G HA2 -0.320 3.642 3.960 0.003 0.000 0.260 314 G HA3 -0.320 3.642 3.960 0.003 0.000 0.260 314 G C 0.308 175.240 174.900 0.054 0.000 0.977 314 G CA 0.330 45.460 45.100 0.051 0.000 0.641 314 G HN 0.522 nan 8.290 nan 0.000 0.533 315 V N 1.076 121.024 119.914 0.058 0.000 2.472 315 V HA 0.459 4.581 4.120 0.003 0.000 0.290 315 V C 0.580 176.693 176.094 0.033 0.000 1.037 315 V CA -0.813 61.520 62.300 0.054 0.000 0.908 315 V CB 1.767 33.627 31.823 0.062 0.000 0.985 315 V HN 0.254 nan 8.190 nan 0.000 0.454 316 K N 4.843 125.266 120.400 0.039 0.000 2.276 316 K HA 0.463 4.785 4.320 0.003 0.000 0.285 316 K C -0.858 175.746 176.600 0.007 0.000 1.062 316 K CA -0.396 55.906 56.287 0.025 0.000 0.918 316 K CB 0.823 33.352 32.500 0.049 0.000 1.055 316 K HN 0.462 nan 8.250 nan 0.000 0.477 317 I N 4.507 125.068 120.570 -0.015 0.000 2.337 317 I HA 0.163 4.335 4.170 0.003 0.000 0.285 317 I C -0.068 176.011 176.117 -0.064 0.000 1.041 317 I CA -0.796 60.484 61.300 -0.033 0.000 1.199 317 I CB 0.717 38.698 38.000 -0.032 0.000 1.370 317 I HN 0.170 nan 8.210 nan 0.000 0.470 318 V N 5.190 125.055 119.914 -0.082 0.000 2.432 318 V HA 0.614 4.736 4.120 0.003 0.000 0.275 318 V C 0.967 176.943 176.094 -0.198 0.000 1.043 318 V CA -0.253 61.941 62.300 -0.177 0.000 0.925 318 V CB 1.390 33.119 31.823 -0.156 0.000 0.985 318 V HN 0.936 nan 8.190 nan 0.000 0.466 319 G N 3.360 112.002 108.800 -0.263 0.000 4.855 319 G HA2 0.243 4.205 3.960 0.003 0.000 0.275 319 G HA3 0.243 4.205 3.960 0.003 0.000 0.275 319 G C -0.092 174.737 174.900 -0.119 0.000 1.282 319 G CA -0.457 44.554 45.100 -0.149 0.000 0.930 319 G HN 0.672 nan 8.290 nan 0.000 0.575 320 H N 1.357 120.429 119.070 0.004 0.000 2.897 320 H HA 0.166 4.723 4.556 0.003 0.000 0.347 320 H C 1.067 176.394 175.328 -0.001 0.000 1.068 320 H CA 0.695 56.742 56.048 -0.001 0.000 1.426 320 H CB 1.038 30.797 29.762 -0.005 0.000 1.410 320 H HN 0.411 nan 8.280 nan 0.000 0.597 321 T N -0.430 114.204 114.554 0.133 0.000 2.918 321 T HA 0.088 4.440 4.350 0.003 0.000 0.283 321 T C 0.695 175.427 174.700 0.052 0.000 1.001 321 T CA -1.008 61.132 62.100 0.066 0.000 1.041 321 T CB 0.818 69.708 68.868 0.037 0.000 1.028 321 T HN 0.617 nan 8.240 nan 0.000 0.511 322 N N 0.465 119.186 118.700 0.034 0.000 2.667 322 N HA -0.152 4.590 4.740 0.003 0.000 0.263 322 N C 0.695 176.218 175.510 0.022 0.000 1.038 322 N CA 0.657 53.720 53.050 0.022 0.000 0.749 322 N CB -1.410 37.077 38.487 -0.001 0.000 0.892 322 N HN 0.569 nan 8.380 nan 0.000 0.546 323 V N 0.763 120.702 119.914 0.041 0.000 2.407 323 V HA -0.131 3.990 4.120 0.003 0.000 0.248 323 V C -0.506 175.607 176.094 0.032 0.000 1.055 323 V CA 2.025 64.349 62.300 0.040 0.000 1.049 323 V CB -0.848 31.012 31.823 0.063 0.000 0.662 323 V HN 0.388 nan 8.190 nan 0.000 0.455 324 P HA -0.161 nan 4.420 nan 0.000 0.217 324 P C 2.004 179.312 177.300 0.013 0.000 1.148 324 P CA 1.867 64.991 63.100 0.039 0.000 0.828 324 P CB -0.078 31.654 31.700 0.053 0.000 0.783 325 S N -1.051 114.646 115.700 -0.005 0.000 2.481 325 S HA -0.063 4.409 4.470 0.003 0.000 0.231 325 S C 1.682 176.262 174.600 -0.033 0.000 0.996 325 S CA 0.610 58.794 58.200 -0.027 0.000 0.942 325 S CB -0.586 62.592 63.200 -0.038 0.000 0.768 325 S HN 0.061 nan 8.310 nan 0.000 0.520 326 R N 0.165 120.645 120.500 -0.033 0.000 2.316 326 R HA 0.085 4.426 4.340 0.003 0.000 0.202 326 R C 0.261 176.552 176.300 -0.015 0.000 1.029 326 R CA 0.611 56.679 56.100 -0.052 0.000 1.018 326 R CB 0.136 30.384 30.300 -0.086 0.000 0.888 326 R HN 0.280 nan 8.270 nan 0.000 0.471 327 V N -0.259 119.661 119.914 0.010 0.000 2.778 327 V HA 0.262 4.384 4.120 0.003 0.000 0.356 327 V C 1.031 177.128 176.094 0.004 0.000 1.283 327 V CA -0.057 62.259 62.300 0.026 0.000 1.247 327 V CB 0.648 32.509 31.823 0.063 0.000 1.408 327 V HN 0.168 nan 8.190 nan 0.000 0.620 328 A N 1.102 123.915 122.820 -0.011 0.000 1.972 328 A HA -0.024 4.298 4.320 0.003 0.000 0.219 328 A C 2.279 179.855 177.584 -0.013 0.000 1.169 328 A CA 2.103 54.128 52.037 -0.019 0.000 0.635 328 A CB -0.088 18.893 19.000 -0.031 0.000 0.810 328 A HN 0.795 nan 8.150 nan 0.000 0.446 329 A N -0.937 121.876 122.820 -0.011 0.000 2.016 329 A HA -0.031 4.291 4.320 0.003 0.000 0.217 329 A C 1.702 179.281 177.584 -0.008 0.000 1.162 329 A CA 1.554 53.586 52.037 -0.008 0.000 0.662 329 A CB -0.211 18.783 19.000 -0.009 0.000 0.812 329 A HN 0.396 nan 8.150 nan 0.000 0.450 330 D N -0.591 119.801 120.400 -0.013 0.000 2.301 330 D HA 0.192 4.834 4.640 0.003 0.000 0.206 330 D C 2.118 178.416 176.300 -0.002 0.000 0.979 330 D CA 1.035 55.023 54.000 -0.020 0.000 0.874 330 D CB 0.027 40.795 40.800 -0.052 0.000 0.968 330 D HN 0.354 nan 8.370 nan 0.000 0.510 331 A N 0.306 123.132 122.820 0.009 0.000 1.929 331 A HA -0.077 4.245 4.320 0.003 0.000 0.216 331 A C 2.353 179.974 177.584 0.063 0.000 1.176 331 A CA 1.324 53.382 52.037 0.035 0.000 0.628 331 A CB -0.266 18.752 19.000 0.029 0.000 0.816 331 A HN 0.105 nan 8.150 nan 0.000 0.444 332 S N 0.506 116.227 115.700 0.034 0.000 2.355 332 S HA -0.067 4.405 4.470 0.003 0.000 0.222 332 S C -0.355 174.296 174.600 0.084 0.000 1.031 332 S CA 1.605 59.832 58.200 0.045 0.000 0.993 332 S CB -1.191 62.014 63.200 0.010 0.000 0.859 332 S HN 0.456 nan 8.310 nan 0.000 0.453 333 P HA -0.046 nan 4.420 nan 0.000 0.216 333 P C 1.237 178.566 177.300 0.049 0.000 1.150 333 P CA 0.917 64.049 63.100 0.053 0.000 0.837 333 P CB -0.145 31.572 31.700 0.029 0.000 0.786 334 L N -2.889 118.362 121.223 0.046 0.000 2.072 334 L HA -0.107 4.235 4.340 0.003 0.000 0.205 334 L C 2.413 179.290 176.870 0.013 0.000 1.079 334 L CA 1.205 56.056 54.840 0.019 0.000 0.752 334 L CB -0.918 41.148 42.059 0.012 0.000 0.906 334 L HN -0.090 nan 8.230 nan 0.000 0.436 335 F N 0.947 120.852 119.950 -0.075 0.000 2.134 335 F HA -0.247 4.282 4.527 0.003 0.000 0.299 335 F C 2.526 178.229 175.800 -0.161 0.000 1.097 335 F CA 1.416 59.348 58.000 -0.113 0.000 1.264 335 F CB -0.101 38.846 39.000 -0.088 0.000 1.001 335 F HN 0.002 nan 8.300 nan 0.000 0.479 336 A N -0.395 122.505 122.820 0.133 0.000 1.933 336 A HA -0.241 4.080 4.320 0.003 0.000 0.218 336 A C 2.068 179.615 177.584 -0.061 0.000 1.175 336 A CA 1.928 53.989 52.037 0.039 0.000 0.628 336 A CB -0.678 18.411 19.000 0.148 0.000 0.814 336 A HN 0.351 nan 8.150 nan 0.000 0.444 337 K N 0.397 120.777 120.400 -0.033 0.000 2.097 337 K HA -0.074 4.248 4.320 0.003 0.000 0.205 337 K C 1.658 178.192 176.600 -0.110 0.000 1.050 337 K CA 1.804 58.069 56.287 -0.038 0.000 0.938 337 K CB -0.480 32.008 32.500 -0.019 0.000 0.718 337 K HN 0.672 nan 8.250 nan 0.000 0.442 338 N N -0.189 118.390 118.700 -0.201 0.000 2.069 338 N HA -0.148 4.593 4.740 0.003 0.000 0.191 338 N C 1.555 176.886 175.510 -0.298 0.000 1.031 338 N CA 1.550 54.436 53.050 -0.273 0.000 0.852 338 N CB -0.156 38.069 38.487 -0.437 0.000 1.018 338 N HN 0.069 nan 8.380 nan 0.000 0.423 339 L N 0.256 121.182 121.223 -0.496 0.000 2.046 339 L HA -0.139 4.202 4.340 0.003 0.000 0.208 339 L C 2.311 178.990 176.870 -0.318 0.000 1.077 339 L CA 0.581 55.013 54.840 -0.679 0.000 0.747 339 L CB -0.482 40.566 42.059 -1.684 0.000 0.896 339 L HN 0.224 nan 8.230 nan 0.000 0.432 340 L N 0.456 121.582 121.223 -0.162 0.000 1.989 340 L HA -0.221 4.121 4.340 0.003 0.000 0.211 340 L C 2.337 179.280 176.870 0.122 0.000 1.071 340 L CA 1.859 56.826 54.840 0.211 0.000 0.749 340 L CB -0.765 41.417 42.059 0.205 0.000 0.890 340 L HN 0.255 nan 8.230 nan 0.000 0.431 341 N N -0.857 117.869 118.700 0.044 0.000 2.166 341 N HA -0.238 4.504 4.740 0.003 0.000 0.186 341 N C 1.799 177.349 175.510 0.067 0.000 1.019 341 N CA 1.661 54.732 53.050 0.035 0.000 0.856 341 N CB -0.599 37.891 38.487 0.004 0.000 0.993 341 N HN 0.464 nan 8.380 nan 0.000 0.426 342 F N 1.409 121.321 119.950 -0.063 0.000 2.146 342 F HA 0.009 4.538 4.527 0.003 0.000 0.298 342 F C 2.106 177.956 175.800 0.082 0.000 1.096 342 F CA 0.749 58.729 58.000 -0.033 0.000 1.275 342 F CB -0.341 38.589 39.000 -0.117 0.000 1.008 342 F HN -0.011 nan 8.300 nan 0.000 0.480 343 L N -0.882 120.354 121.223 0.022 0.000 2.270 343 L HA -0.044 4.298 4.340 0.003 0.000 0.210 343 L C 2.082 178.991 176.870 0.064 0.000 1.104 343 L CA 1.415 56.283 54.840 0.048 0.000 0.804 343 L CB -0.744 41.509 42.059 0.324 0.000 0.937 343 L HN 0.071 nan 8.230 nan 0.000 0.450 344 T N 1.111 115.688 114.554 0.038 0.000 2.684 344 T HA -0.078 4.274 4.350 0.003 0.000 0.267 344 T C -0.706 173.935 174.700 -0.099 0.000 1.036 344 T CA 1.790 63.901 62.100 0.017 0.000 1.148 344 T CB -1.067 67.816 68.868 0.025 0.000 0.863 344 T HN 0.355 nan 8.240 nan 0.000 0.436 345 P HA -0.020 nan 4.420 nan 0.000 0.239 345 P C 0.604 177.584 177.300 -0.533 0.000 1.184 345 P CA 0.948 63.792 63.100 -0.426 0.000 0.760 345 P CB -0.074 31.286 31.700 -0.566 0.000 0.884 346 H N -2.444 116.573 119.070 -0.088 0.000 2.755 346 H HA 0.229 4.787 4.556 0.003 0.000 0.273 346 H C 0.162 175.474 175.328 -0.026 0.000 1.055 346 H CA -0.132 55.870 56.048 -0.077 0.000 1.191 346 H CB 0.599 30.275 29.762 -0.143 0.000 1.536 346 H HN -0.045 nan 8.280 nan 0.000 0.529 347 V N 2.553 122.507 119.914 0.066 0.000 2.432 347 V HA -0.032 4.090 4.120 0.003 0.000 0.271 347 V C 1.265 177.356 176.094 -0.005 0.000 1.046 347 V CA -0.004 62.324 62.300 0.047 0.000 0.945 347 V CB 1.927 33.799 31.823 0.081 0.000 0.992 347 V HN 0.242 nan 8.190 nan 0.000 0.471 348 D N 3.450 123.836 120.400 -0.023 0.000 2.107 348 D HA -0.090 4.551 4.640 0.003 0.000 0.204 348 D C 1.613 177.886 176.300 -0.046 0.000 0.978 348 D CA 0.949 54.931 54.000 -0.030 0.000 0.852 348 D CB 0.082 40.865 40.800 -0.028 0.000 1.008 348 D HN 0.641 nan 8.370 nan 0.000 0.458 349 K N -0.311 120.046 120.400 -0.072 0.000 3.130 349 K HA -0.179 4.143 4.320 0.003 0.000 0.282 349 K C -0.083 176.483 176.600 -0.055 0.000 1.145 349 K CA 1.010 57.249 56.287 -0.079 0.000 0.831 349 K CB -0.715 31.741 32.500 -0.073 0.000 1.226 349 K HN 0.293 nan 8.250 nan 0.000 0.478 350 D N -0.845 119.527 120.400 -0.046 0.000 2.379 350 D HA -0.005 4.637 4.640 0.003 0.000 0.218 350 D C 0.882 177.158 176.300 -0.039 0.000 1.006 350 D CA 0.810 54.788 54.000 -0.037 0.000 0.893 350 D CB 0.580 41.364 40.800 -0.027 0.000 1.019 350 D HN 0.321 nan 8.370 nan 0.000 0.503 351 T N -0.081 114.447 114.554 -0.044 0.000 2.912 351 T HA 0.317 4.669 4.350 0.003 0.000 0.288 351 T C -0.595 174.061 174.700 -0.073 0.000 1.030 351 T CA -0.657 61.413 62.100 -0.049 0.000 1.020 351 T CB 1.718 70.564 68.868 -0.036 0.000 1.056 351 T HN -0.403 nan 8.240 nan 0.000 0.480 352 K N 3.361 123.709 120.400 -0.087 0.000 2.243 352 K HA 0.302 4.624 4.320 0.003 0.000 0.232 352 K C -0.026 176.499 176.600 -0.125 0.000 1.237 352 K CA -0.029 56.176 56.287 -0.136 0.000 1.161 352 K CB -0.536 31.884 32.500 -0.135 0.000 1.505 352 K HN 0.742 nan 8.250 nan 0.000 0.271 353 T N -1.956 112.531 114.554 -0.111 0.000 2.909 353 T HA 0.404 4.755 4.350 0.003 0.000 0.299 353 T C -0.657 174.017 174.700 -0.043 0.000 1.073 353 T CA -0.930 61.132 62.100 -0.063 0.000 0.999 353 T CB 1.161 70.013 68.868 -0.027 0.000 1.098 353 T HN 0.202 nan 8.240 nan 0.000 0.477 354 L N 3.038 124.269 121.223 0.013 0.000 2.287 354 L HA 0.503 4.845 4.340 0.003 0.000 0.280 354 L C -0.921 175.986 176.870 0.061 0.000 1.055 354 L CA -0.831 54.052 54.840 0.072 0.000 0.863 354 L CB 0.513 42.664 42.059 0.153 0.000 1.245 354 L HN 0.615 nan 8.230 nan 0.000 0.432 355 V N 5.455 125.401 119.914 0.053 0.000 2.339 355 V HA 0.178 4.300 4.120 0.003 0.000 0.261 355 V C 0.519 176.638 176.094 0.041 0.000 1.058 355 V CA -0.297 62.030 62.300 0.045 0.000 0.897 355 V CB 1.021 32.867 31.823 0.038 0.000 1.052 355 V HN 0.725 nan 8.190 nan 0.000 0.480 356 M N 5.452 125.038 119.600 -0.024 0.000 2.188 356 M HA 0.288 4.770 4.480 0.003 0.000 0.354 356 M C 0.187 176.434 176.300 -0.089 0.000 1.342 356 M CA 0.354 55.529 55.300 -0.208 0.000 1.117 356 M CB 0.324 32.805 32.600 -0.197 0.000 1.670 356 M HN 0.429 nan 8.290 nan 0.000 0.466 357 K N 4.909 125.265 120.400 -0.074 0.000 2.258 357 K HA 0.255 4.577 4.320 0.003 0.000 0.284 357 K C 0.472 177.091 176.600 0.032 0.000 1.051 357 K CA -0.248 56.068 56.287 0.047 0.000 0.923 357 K CB 0.850 33.435 32.500 0.141 0.000 1.046 357 K HN 0.712 nan 8.250 nan 0.000 0.474 358 L N 2.496 123.745 121.223 0.043 0.000 2.179 358 L HA -0.137 4.205 4.340 0.003 0.000 0.208 358 L C 2.255 179.157 176.870 0.054 0.000 1.096 358 L CA 0.829 55.700 54.840 0.052 0.000 0.779 358 L CB -0.234 41.852 42.059 0.045 0.000 0.922 358 L HN 0.692 nan 8.230 nan 0.000 0.443 359 E N -0.286 119.944 120.200 0.049 0.000 2.427 359 E HA -0.128 4.224 4.350 0.003 0.000 0.196 359 E C 0.283 176.916 176.600 0.056 0.000 1.028 359 E CA 0.244 56.671 56.400 0.045 0.000 0.864 359 E CB -0.445 29.276 29.700 0.035 0.000 0.813 359 E HN 0.325 nan 8.360 nan 0.000 0.514 360 D N 2.153 122.597 120.400 0.074 0.000 2.401 360 D HA -0.056 4.585 4.640 0.003 0.000 0.254 360 D C 0.620 176.980 176.300 0.099 0.000 1.192 360 D CA 0.148 54.206 54.000 0.095 0.000 0.885 360 D CB 1.041 41.935 40.800 0.155 0.000 1.147 360 D HN 0.173 nan 8.370 nan 0.000 0.478 361 E N 1.754 122.007 120.200 0.089 0.000 2.204 361 E HA -0.170 4.182 4.350 0.003 0.000 0.194 361 E C 1.593 178.268 176.600 0.124 0.000 0.989 361 E CA 1.187 57.640 56.400 0.087 0.000 0.824 361 E CB 0.299 30.037 29.700 0.063 0.000 0.756 361 E HN 0.662 nan 8.360 nan 0.000 0.477 362 T N -2.276 112.377 114.554 0.165 0.000 2.904 362 T HA -0.056 4.296 4.350 0.003 0.000 0.267 362 T C 1.921 176.839 174.700 0.364 0.000 1.059 362 T CA 0.994 63.248 62.100 0.256 0.000 1.137 362 T CB -0.226 68.852 68.868 0.350 0.000 0.879 362 T HN -0.024 nan 8.240 nan 0.000 0.467 363 V N 2.657 122.735 119.914 0.273 0.000 2.302 363 V HA -0.110 4.012 4.120 0.003 0.000 0.243 363 V C 3.224 179.495 176.094 0.296 0.000 1.036 363 V CA 1.944 64.401 62.300 0.260 0.000 1.020 363 V CB -0.824 31.024 31.823 0.041 0.000 0.657 363 V HN 0.757 nan 8.190 nan 0.000 0.453 364 S N 0.980 116.792 115.700 0.187 0.000 2.402 364 S HA -0.080 4.392 4.470 0.003 0.000 0.229 364 S C 2.074 176.762 174.600 0.147 0.000 1.021 364 S CA 1.321 59.606 58.200 0.142 0.000 0.974 364 S CB -0.864 62.385 63.200 0.082 0.000 0.800 364 S HN 0.540 nan 8.310 nan 0.000 0.484 365 G N 1.710 110.602 108.800 0.154 0.000 2.422 365 G HA2 -0.092 3.870 3.960 0.003 0.000 0.218 365 G HA3 -0.092 3.870 3.960 0.003 0.000 0.218 365 G C 1.610 176.636 174.900 0.210 0.000 1.140 365 G CA 1.410 46.604 45.100 0.157 0.000 0.775 365 G HN 0.724 nan 8.290 nan 0.000 0.545 366 T N -3.617 111.065 114.554 0.213 0.000 3.014 366 T HA 0.132 4.483 4.350 0.003 0.000 0.250 366 T C 1.169 175.998 174.700 0.216 0.000 1.060 366 T CA -0.060 62.140 62.100 0.166 0.000 1.040 366 T CB -0.407 68.490 68.868 0.048 0.000 0.971 366 T HN 0.093 nan 8.240 nan 0.000 0.497 367 C N 3.721 123.183 119.300 0.270 0.000 2.627 367 C HA 0.524 4.986 4.460 0.003 0.000 0.404 367 C C 2.042 177.060 174.990 0.046 0.000 1.340 367 C CA -0.211 58.821 59.018 0.023 0.000 1.758 367 C CB -0.648 27.103 27.740 0.017 0.000 2.501 367 C HN 0.513 nan 8.230 nan 0.000 0.588 368 V N 3.255 123.136 119.914 -0.055 0.000 3.085 368 V HA 0.352 4.474 4.120 0.003 0.000 0.245 368 V C 0.777 176.863 176.094 -0.014 0.000 1.114 368 V CA 0.982 63.282 62.300 -0.001 0.000 1.108 368 V CB -0.464 31.323 31.823 -0.060 0.000 0.798 368 V HN 0.835 nan 8.190 nan 0.000 0.471 369 T N 1.314 115.820 114.554 -0.079 0.000 2.932 369 T HA 0.673 5.025 4.350 0.003 0.000 0.318 369 T C -1.331 173.308 174.700 -0.101 0.000 1.265 369 T CA -0.625 61.438 62.100 -0.062 0.000 1.036 369 T CB 2.015 70.858 68.868 -0.041 0.000 1.209 369 T HN 0.939 nan 8.240 nan 0.000 0.484 370 R N 2.518 122.981 120.500 -0.061 0.000 2.643 370 R HA 0.547 4.888 4.340 0.003 0.000 0.269 370 R C -1.249 175.039 176.300 -0.019 0.000 1.037 370 R CA -0.586 55.482 56.100 -0.052 0.000 0.894 370 R CB 0.929 31.195 30.300 -0.056 0.000 1.238 370 R HN 0.584 nan 8.270 nan 0.000 0.459 371 D N 1.589 121.984 120.400 -0.007 0.000 2.686 371 D HA -0.167 4.475 4.640 0.003 0.000 0.235 371 D C 0.850 177.151 176.300 0.001 0.000 1.160 371 D CA 2.406 56.408 54.000 0.002 0.000 0.645 371 D CB -1.051 39.753 40.800 0.007 0.000 1.039 371 D HN 1.216 nan 8.370 nan 0.000 0.423 372 G N -1.615 107.183 108.800 -0.003 0.000 2.160 372 G HA2 0.101 4.062 3.960 0.003 0.000 0.251 372 G HA3 0.101 4.062 3.960 0.003 0.000 0.251 372 G C 0.282 175.180 174.900 -0.002 0.000 1.008 372 G CA 0.692 45.791 45.100 -0.001 0.000 0.724 372 G HN 1.510 nan 8.290 nan 0.000 0.514 373 A N -0.062 122.755 122.820 -0.005 0.000 2.455 373 A HA 0.734 5.056 4.320 0.003 0.000 0.300 373 A C 0.059 177.641 177.584 -0.004 0.000 1.040 373 A CA -0.772 51.264 52.037 -0.002 0.000 0.697 373 A CB 1.216 20.216 19.000 0.000 0.000 1.265 373 A HN 0.643 nan 8.150 nan 0.000 0.407 374 I N 3.274 123.845 120.570 0.001 0.000 2.618 374 I HA 0.069 4.241 4.170 0.003 0.000 0.284 374 I C 0.859 176.985 176.117 0.016 0.000 1.146 374 I CA 0.431 61.736 61.300 0.009 0.000 1.425 374 I CB 0.803 38.813 38.000 0.016 0.000 1.383 374 I HN 0.431 nan 8.210 nan 0.000 0.562 375 V N 4.810 124.740 119.914 0.025 0.000 2.908 375 V HA 0.001 4.123 4.120 0.003 0.000 0.240 375 V C 1.137 177.258 176.094 0.044 0.000 1.117 375 V CA 0.227 62.541 62.300 0.025 0.000 1.133 375 V CB -0.413 31.418 31.823 0.013 0.000 0.857 375 V HN 0.708 nan 8.190 nan 0.000 0.478 376 H N 2.567 121.631 119.070 -0.011 0.000 3.004 376 H HA 0.037 4.595 4.556 0.003 0.000 0.316 376 H C -1.728 173.601 175.328 0.001 0.000 1.014 376 H CA -1.171 54.876 56.048 -0.001 0.000 1.454 376 H CB 1.851 31.611 29.762 -0.003 0.000 1.472 376 H HN 0.081 nan 8.280 nan 0.000 0.571 377 P HA -0.126 nan 4.420 nan 0.000 0.219 377 P C 0.977 178.294 177.300 0.028 0.000 1.146 377 P CA 1.663 64.705 63.100 -0.097 0.000 0.808 377 P CB 0.131 31.729 31.700 -0.170 0.000 0.779 378 A N -1.439 121.490 122.820 0.181 0.000 2.119 378 A HA -0.018 4.303 4.320 0.003 0.000 0.217 378 A C 1.872 179.535 177.584 0.131 0.000 1.153 378 A CA 1.085 53.237 52.037 0.192 0.000 0.692 378 A CB -1.074 18.089 19.000 0.273 0.000 0.799 378 A HN 0.190 nan 8.150 nan 0.000 0.458 379 L N -0.560 120.748 121.223 0.141 0.000 2.781 379 L HA 0.106 4.448 4.340 0.003 0.000 0.245 379 L C 1.188 178.088 176.870 0.049 0.000 1.118 379 L CA 0.351 55.234 54.840 0.073 0.000 0.918 379 L CB -0.010 42.084 42.059 0.058 0.000 1.246 379 L HN 0.336 nan 8.230 nan 0.000 0.526 380 T N 0.000 114.583 114.554 0.049 0.000 3.816 380 T HA 0.000 4.352 4.350 0.003 0.000 0.228 380 T CA 0.000 62.117 62.100 0.028 0.000 1.349 380 T CB 0.000 68.879 68.868 0.019 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658