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 1u2d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIPKERR PGEDRVAISP EVVKKLVGLG FEVIVEQGAG VGASITDDAL DATA SEQUENCE TAAGATIAST AAQALSQADV VWKVQRPMTA EEGTDEVALI KEGAVLMCHL DATA SEQUENCE GALTNRPVVE ALTKRKITAY AMELMPRISR AQSMDILSSQ SNLAGYRAVI DATA SEQUENCE DGAYEFARAF PMMMTAAGTV PPARVLVFGV GVAGLQAIAT AKRLGAVVMA DATA SEQUENCE TDVRAATKEQ VESLGGKFIT VDDEAMKTAE TAGGYAKEMG EEFRKKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR DGAIVHPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.097 0.000 0.988 1 M CB 0.000 32.414 32.600 -0.310 0.000 1.302 2 K N 3.710 124.176 120.400 0.111 0.000 2.463 2 K HA 0.673 4.991 4.320 -0.003 0.000 0.255 2 K C -1.543 175.122 176.600 0.109 0.000 0.942 2 K CA -0.538 55.818 56.287 0.115 0.000 0.814 2 K CB 2.607 35.134 32.500 0.046 0.000 1.122 2 K HN 0.629 nan 8.250 nan 0.000 0.425 3 I N 1.947 122.536 120.570 0.032 0.000 2.460 3 I HA 0.651 4.820 4.170 -0.003 0.000 0.298 3 I C -1.181 174.834 176.117 -0.171 0.000 0.989 3 I CA -0.438 60.731 61.300 -0.217 0.000 1.173 3 I CB 1.387 38.980 38.000 -0.680 0.000 1.338 3 I HN 0.773 nan 8.210 nan 0.000 0.456 4 A N 7.221 129.948 122.820 -0.155 0.000 2.515 4 A HA 0.837 5.155 4.320 -0.003 0.000 0.298 4 A C -1.527 176.053 177.584 -0.007 0.000 1.059 4 A CA -0.420 51.581 52.037 -0.059 0.000 0.698 4 A CB 1.377 20.367 19.000 -0.016 0.000 1.289 4 A HN 0.524 nan 8.150 nan 0.000 0.404 5 I N 2.853 123.441 120.570 0.030 0.000 2.500 5 I HA 0.461 4.630 4.170 -0.003 0.000 0.286 5 I C -2.420 173.732 176.117 0.058 0.000 1.063 5 I CA -1.455 59.895 61.300 0.085 0.000 1.062 5 I CB 2.465 40.539 38.000 0.123 0.000 1.223 5 I HN 0.450 nan 8.210 nan 0.000 0.435 6 P HA 0.249 nan 4.420 nan 0.000 0.281 6 P C -0.867 176.447 177.300 0.025 0.000 1.281 6 P CA -0.835 62.286 63.100 0.034 0.000 0.811 6 P CB 1.187 32.906 31.700 0.032 0.000 1.154 7 K N 0.924 121.332 120.400 0.012 0.000 2.295 7 K HA 0.071 4.389 4.320 -0.003 0.000 0.270 7 K C 0.122 176.717 176.600 -0.008 0.000 1.011 7 K CA -0.133 56.154 56.287 0.000 0.000 0.953 7 K CB 0.310 32.809 32.500 -0.002 0.000 0.956 7 K HN 0.373 nan 8.250 nan 0.000 0.477 8 E N 3.287 123.473 120.200 -0.024 0.000 2.257 8 E HA 0.005 4.353 4.350 -0.003 0.000 0.278 8 E C 0.437 177.020 176.600 -0.030 0.000 1.049 8 E CA 0.042 56.421 56.400 -0.036 0.000 0.876 8 E CB 1.173 30.833 29.700 -0.066 0.000 1.035 8 E HN 0.414 nan 8.360 nan 0.000 0.419 9 R N 1.638 122.123 120.500 -0.024 0.000 2.254 9 R HA 0.092 4.431 4.340 -0.003 0.000 0.195 9 R C 0.437 176.723 176.300 -0.023 0.000 0.957 9 R CA 0.237 56.326 56.100 -0.019 0.000 1.024 9 R CB 0.239 30.533 30.300 -0.011 0.000 0.952 9 R HN 0.321 nan 8.270 nan 0.000 0.484 10 R N 1.776 122.257 120.500 -0.032 0.000 2.643 10 R HA 0.125 4.463 4.340 -0.003 0.000 0.270 10 R C -2.075 174.205 176.300 -0.034 0.000 1.061 10 R CA -1.510 54.569 56.100 -0.034 0.000 1.107 10 R CB -0.197 30.076 30.300 -0.046 0.000 0.999 10 R HN 0.006 nan 8.270 nan 0.000 0.460 11 P HA -0.028 nan 4.420 nan 0.000 0.267 11 P C 0.414 177.696 177.300 -0.029 0.000 1.209 11 P CA 0.449 63.534 63.100 -0.025 0.000 0.763 11 P CB 0.622 32.311 31.700 -0.019 0.000 0.816 12 G N 2.080 110.863 108.800 -0.029 0.000 2.153 12 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.252 12 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.252 12 G C 0.086 174.958 174.900 -0.046 0.000 0.994 12 G CA 0.155 45.236 45.100 -0.033 0.000 0.698 12 G HN 0.666 nan 8.290 nan 0.000 0.521 13 E N 1.003 121.171 120.200 -0.052 0.000 2.028 13 E HA 0.466 4.814 4.350 -0.003 0.000 0.266 13 E C 0.618 177.178 176.600 -0.067 0.000 0.962 13 E CA -0.745 55.613 56.400 -0.071 0.000 0.784 13 E CB 0.225 29.875 29.700 -0.083 0.000 1.114 13 E HN 0.205 nan 8.360 nan 0.000 0.414 14 D N 3.539 123.899 120.400 -0.065 0.000 2.339 14 D HA 0.051 4.690 4.640 -0.003 0.000 0.217 14 D C 0.128 176.389 176.300 -0.064 0.000 1.050 14 D CA 0.110 54.077 54.000 -0.055 0.000 0.856 14 D CB 0.322 41.094 40.800 -0.046 0.000 0.922 14 D HN 0.302 nan 8.370 nan 0.000 0.518 15 R N 0.269 120.712 120.500 -0.094 0.000 2.577 15 R HA 0.493 4.832 4.340 -0.003 0.000 0.269 15 R C -0.327 175.905 176.300 -0.114 0.000 1.084 15 R CA -0.383 55.646 56.100 -0.117 0.000 1.163 15 R CB 1.867 32.049 30.300 -0.197 0.000 1.100 15 R HN -0.149 nan 8.270 nan 0.000 0.547 16 V N 0.184 120.039 119.914 -0.098 0.000 2.888 16 V HA 0.468 4.586 4.120 -0.003 0.000 0.309 16 V C -0.870 175.209 176.094 -0.024 0.000 1.114 16 V CA -0.480 61.788 62.300 -0.053 0.000 0.940 16 V CB 2.036 33.856 31.823 -0.006 0.000 1.021 16 V HN 0.890 nan 8.190 nan 0.000 0.426 17 A N 6.373 129.210 122.820 0.027 0.000 3.117 17 A HA 0.689 5.008 4.320 -0.003 0.000 0.255 17 A C -0.283 177.444 177.584 0.239 0.000 1.583 17 A CA 0.173 52.299 52.037 0.148 0.000 1.234 17 A CB -0.910 18.212 19.000 0.203 0.000 1.076 17 A HN 1.008 nan 8.150 nan 0.000 0.653 18 I N -0.782 119.891 120.570 0.171 0.000 2.947 18 I HA 0.482 4.650 4.170 -0.003 0.000 0.301 18 I C -0.686 175.501 176.117 0.117 0.000 1.453 18 I CA 0.219 61.632 61.300 0.187 0.000 0.984 18 I CB 2.279 40.380 38.000 0.169 0.000 1.333 18 I HN 0.231 nan 8.210 nan 0.000 0.475 19 S N 4.481 120.248 115.700 0.111 0.000 2.556 19 S HA 0.678 5.146 4.470 -0.003 0.000 0.271 19 S C -2.664 171.975 174.600 0.066 0.000 1.135 19 S CA -1.186 57.057 58.200 0.073 0.000 0.858 19 S CB 2.027 65.263 63.200 0.061 0.000 1.114 19 S HN 0.374 nan 8.310 nan 0.000 0.468 20 P HA -0.204 nan 4.420 nan 0.000 0.216 20 P C 1.429 178.754 177.300 0.042 0.000 1.157 20 P CA 1.796 64.919 63.100 0.039 0.000 0.880 20 P CB 0.074 31.791 31.700 0.029 0.000 0.791 21 E N -0.400 119.825 120.200 0.042 0.000 2.058 21 E HA -0.157 4.192 4.350 -0.003 0.000 0.194 21 E C 1.732 178.366 176.600 0.056 0.000 0.997 21 E CA 1.367 57.792 56.400 0.041 0.000 0.801 21 E CB -0.423 29.298 29.700 0.035 0.000 0.746 21 E HN -0.035 nan 8.360 nan 0.000 0.450 22 V N 0.608 120.568 119.914 0.077 0.000 2.667 22 V HA -0.177 3.941 4.120 -0.003 0.000 0.252 22 V C 2.331 178.490 176.094 0.108 0.000 1.065 22 V CA 1.051 63.419 62.300 0.113 0.000 1.083 22 V CB 0.155 32.076 31.823 0.163 0.000 0.692 22 V HN 0.219 nan 8.190 nan 0.000 0.468 23 V N -0.385 119.577 119.914 0.080 0.000 2.307 23 V HA -0.258 3.861 4.120 -0.003 0.000 0.245 23 V C 2.450 178.569 176.094 0.042 0.000 1.045 23 V CA 1.932 64.260 62.300 0.048 0.000 1.024 23 V CB -0.609 31.237 31.823 0.039 0.000 0.651 23 V HN 0.494 nan 8.190 nan 0.000 0.449 24 K N -0.085 120.341 120.400 0.044 0.000 2.059 24 K HA -0.245 4.074 4.320 -0.003 0.000 0.212 24 K C 2.292 178.920 176.600 0.047 0.000 1.050 24 K CA 1.593 57.904 56.287 0.040 0.000 0.927 24 K CB -0.144 32.376 32.500 0.034 0.000 0.714 24 K HN 0.277 nan 8.250 nan 0.000 0.447 25 K N 0.723 121.156 120.400 0.055 0.000 2.148 25 K HA -0.066 4.253 4.320 -0.003 0.000 0.204 25 K C 2.128 178.777 176.600 0.082 0.000 1.050 25 K CA 0.909 57.235 56.287 0.064 0.000 0.942 25 K CB -0.327 32.214 32.500 0.068 0.000 0.724 25 K HN 0.202 nan 8.250 nan 0.000 0.446 26 L N 0.627 121.891 121.223 0.068 0.000 2.083 26 L HA -0.161 4.178 4.340 -0.003 0.000 0.209 26 L C 2.287 179.261 176.870 0.174 0.000 1.083 26 L CA 0.777 55.655 54.840 0.063 0.000 0.752 26 L CB -0.426 41.565 42.059 -0.114 0.000 0.899 26 L HN -0.122 nan 8.230 nan 0.000 0.433 27 V N -0.176 119.800 119.914 0.102 0.000 2.427 27 V HA -0.163 3.956 4.120 -0.003 0.000 0.248 27 V C 2.512 178.650 176.094 0.072 0.000 1.051 27 V CA 1.799 64.153 62.300 0.089 0.000 1.048 27 V CB -1.094 30.759 31.823 0.051 0.000 0.666 27 V HN 0.567 nan 8.190 nan 0.000 0.456 28 G N -0.429 108.411 108.800 0.067 0.000 2.509 28 G HA2 -0.119 3.840 3.960 -0.003 0.000 0.218 28 G HA3 -0.119 3.840 3.960 -0.003 0.000 0.218 28 G C 1.403 176.333 174.900 0.050 0.000 1.124 28 G CA 0.412 45.540 45.100 0.047 0.000 0.776 28 G HN 0.517 nan 8.290 nan 0.000 0.547 29 L N -0.369 120.915 121.223 0.101 0.000 2.567 29 L HA 0.324 4.662 4.340 -0.003 0.000 0.225 29 L C 1.644 178.486 176.870 -0.046 0.000 1.119 29 L CA 0.466 55.363 54.840 0.094 0.000 0.871 29 L CB 0.257 42.473 42.059 0.261 0.000 1.036 29 L HN 0.282 nan 8.230 nan 0.000 0.459 30 G N 0.052 108.822 108.800 -0.049 0.000 2.288 30 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.205 30 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.205 30 G C -0.354 174.333 174.900 -0.356 0.000 1.071 30 G CA -0.678 44.310 45.100 -0.187 0.000 0.788 30 G HN 0.087 nan 8.290 nan 0.000 0.491 31 F N 0.136 120.052 119.950 -0.056 0.000 2.538 31 F HA 0.596 5.121 4.527 -0.003 0.000 0.325 31 F C 0.640 176.403 175.800 -0.063 0.000 1.066 31 F CA -0.921 57.035 58.000 -0.075 0.000 0.946 31 F CB 1.540 40.469 39.000 -0.119 0.000 1.199 31 F HN 0.096 nan 8.300 nan 0.000 0.473 32 E N 1.629 121.912 120.200 0.139 0.000 2.115 32 E HA 0.413 4.761 4.350 -0.003 0.000 0.282 32 E C -1.192 175.439 176.600 0.053 0.000 0.987 32 E CA -0.634 55.807 56.400 0.069 0.000 0.797 32 E CB 1.643 31.364 29.700 0.035 0.000 1.086 32 E HN 0.210 nan 8.360 nan 0.000 0.397 33 V N 5.231 125.157 119.914 0.020 0.000 2.364 33 V HA 0.248 4.366 4.120 -0.003 0.000 0.272 33 V C -0.133 175.953 176.094 -0.012 0.000 1.036 33 V CA -0.529 61.756 62.300 -0.026 0.000 0.880 33 V CB 0.090 31.891 31.823 -0.037 0.000 0.991 33 V HN 0.523 nan 8.190 nan 0.000 0.460 34 I N 5.493 126.052 120.570 -0.018 0.000 2.412 34 I HA 0.604 4.773 4.170 -0.003 0.000 0.296 34 I C -0.199 175.917 176.117 -0.002 0.000 0.987 34 I CA -0.395 60.902 61.300 -0.005 0.000 1.180 34 I CB 1.932 39.931 38.000 -0.000 0.000 1.340 34 I HN 0.280 nan 8.210 nan 0.000 0.455 35 V N 4.242 124.161 119.914 0.008 0.000 2.735 35 V HA 0.361 4.479 4.120 -0.003 0.000 0.310 35 V C -0.025 176.078 176.094 0.016 0.000 1.061 35 V CA -0.940 61.370 62.300 0.017 0.000 0.913 35 V CB 1.858 33.695 31.823 0.023 0.000 1.005 35 V HN 0.763 nan 8.190 nan 0.000 0.428 36 E N 2.319 122.529 120.200 0.018 0.000 2.398 36 E HA 0.068 4.417 4.350 -0.003 0.000 0.263 36 E C -0.035 176.572 176.600 0.012 0.000 1.046 36 E CA -0.311 56.097 56.400 0.014 0.000 0.908 36 E CB 0.703 30.411 29.700 0.014 0.000 0.963 36 E HN 0.694 nan 8.360 nan 0.000 0.431 37 Q N 2.221 122.026 119.800 0.009 0.000 2.274 37 Q HA 0.009 4.348 4.340 -0.003 0.000 0.280 37 Q C 0.335 176.338 176.000 0.006 0.000 1.047 37 Q CA 1.049 56.856 55.803 0.007 0.000 0.907 37 Q CB 0.295 29.036 28.738 0.006 0.000 1.171 37 Q HN 0.903 nan 8.270 nan 0.000 0.381 38 G N 3.179 111.982 108.800 0.005 0.000 2.225 38 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.267 38 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.267 38 G C 0.702 175.603 174.900 0.002 0.000 1.024 38 G CA 0.564 45.666 45.100 0.003 0.000 0.784 38 G HN 0.858 nan 8.290 nan 0.000 0.507 39 A N -0.550 122.274 122.820 0.006 0.000 1.969 39 A HA 0.413 4.731 4.320 -0.003 0.000 0.218 39 A C 2.251 179.837 177.584 0.002 0.000 1.169 39 A CA 2.161 54.202 52.037 0.007 0.000 0.635 39 A CB -0.085 18.925 19.000 0.017 0.000 0.810 39 A HN 1.705 nan 8.150 nan 0.000 0.445 40 G N -1.103 107.700 108.800 0.005 0.000 4.044 40 G HA2 0.384 4.343 3.960 -0.003 0.000 0.297 40 G HA3 0.384 4.343 3.960 -0.003 0.000 0.297 40 G C 0.719 175.618 174.900 -0.002 0.000 1.101 40 G CA 0.466 45.568 45.100 0.002 0.000 0.884 40 G HN 0.128 nan 8.290 nan 0.000 0.538 41 V N 0.975 120.886 119.914 -0.004 0.000 2.358 41 V HA -0.066 4.052 4.120 -0.003 0.000 0.246 41 V C 2.924 179.012 176.094 -0.010 0.000 1.047 41 V CA 2.404 64.700 62.300 -0.006 0.000 1.035 41 V CB -0.474 31.345 31.823 -0.006 0.000 0.658 41 V HN 0.419 nan 8.190 nan 0.000 0.452 42 G N -0.687 108.104 108.800 -0.015 0.000 2.509 42 G HA2 0.004 3.962 3.960 -0.003 0.000 0.218 42 G HA3 0.004 3.962 3.960 -0.003 0.000 0.218 42 G C 1.258 176.146 174.900 -0.021 0.000 1.124 42 G CA 0.775 45.862 45.100 -0.021 0.000 0.776 42 G HN 0.626 nan 8.290 nan 0.000 0.547 43 A N -0.326 122.485 122.820 -0.016 0.000 2.423 43 A HA 0.540 4.858 4.320 -0.003 0.000 0.246 43 A C 1.420 179.000 177.584 -0.006 0.000 1.278 43 A CA 0.860 52.890 52.037 -0.012 0.000 0.903 43 A CB -0.034 18.959 19.000 -0.010 0.000 0.997 43 A HN 0.559 nan 8.150 nan 0.000 0.510 44 S N -1.008 114.688 115.700 -0.006 0.000 3.587 44 S HA -0.170 4.298 4.470 -0.003 0.000 0.337 44 S C -0.003 174.598 174.600 0.002 0.000 1.119 44 S CA 1.068 59.267 58.200 -0.002 0.000 0.976 44 S CB -1.914 61.284 63.200 -0.003 0.000 0.922 44 S HN 0.593 nan 8.310 nan 0.000 0.503 45 I N 2.392 122.965 120.570 0.004 0.000 2.328 45 I HA 0.245 4.413 4.170 -0.003 0.000 0.287 45 I C 0.944 177.067 176.117 0.010 0.000 1.012 45 I CA -0.289 61.017 61.300 0.010 0.000 1.195 45 I CB 1.425 39.434 38.000 0.016 0.000 1.350 45 I HN 0.286 nan 8.210 nan 0.000 0.464 46 T N 0.337 114.897 114.554 0.010 0.000 2.882 46 T HA 0.189 4.538 4.350 -0.003 0.000 0.287 46 T C 0.752 175.459 174.700 0.011 0.000 1.014 46 T CA -0.696 61.409 62.100 0.008 0.000 1.049 46 T CB 1.523 70.396 68.868 0.007 0.000 1.001 46 T HN 0.400 nan 8.240 nan 0.000 0.525 47 D N 1.071 121.477 120.400 0.009 0.000 2.092 47 D HA -0.080 4.559 4.640 -0.003 0.000 0.193 47 D C 1.650 177.956 176.300 0.010 0.000 0.994 47 D CA 1.360 55.366 54.000 0.010 0.000 0.828 47 D CB -0.475 40.330 40.800 0.008 0.000 0.963 47 D HN 0.690 nan 8.370 nan 0.000 0.450 48 D N 0.141 120.546 120.400 0.009 0.000 2.133 48 D HA -0.169 4.470 4.640 -0.003 0.000 0.192 48 D C 1.920 178.226 176.300 0.010 0.000 1.001 48 D CA 1.839 55.844 54.000 0.009 0.000 0.844 48 D CB -0.285 40.520 40.800 0.007 0.000 0.944 48 D HN 0.208 nan 8.370 nan 0.000 0.447 49 A N -0.229 122.598 122.820 0.012 0.000 1.929 49 A HA -0.082 4.236 4.320 -0.003 0.000 0.216 49 A C 1.954 179.548 177.584 0.017 0.000 1.176 49 A CA 0.691 52.736 52.037 0.014 0.000 0.628 49 A CB -0.433 18.576 19.000 0.014 0.000 0.816 49 A HN 0.130 nan 8.150 nan 0.000 0.444 50 L N 0.043 121.277 121.223 0.018 0.000 2.017 50 L HA -0.123 4.216 4.340 -0.003 0.000 0.208 50 L C 2.675 179.555 176.870 0.018 0.000 1.073 50 L CA 2.463 57.316 54.840 0.021 0.000 0.745 50 L CB -1.638 40.434 42.059 0.022 0.000 0.894 50 L HN 0.381 nan 8.230 nan 0.000 0.432 51 T N -0.446 114.117 114.554 0.015 0.000 2.821 51 T HA -0.125 4.223 4.350 -0.003 0.000 0.267 51 T C 1.935 176.643 174.700 0.012 0.000 1.046 51 T CA 1.125 63.232 62.100 0.012 0.000 1.139 51 T CB -0.307 68.567 68.868 0.010 0.000 0.871 51 T HN 0.395 nan 8.240 nan 0.000 0.454 52 A N 1.406 124.233 122.820 0.013 0.000 1.972 52 A HA 0.190 4.509 4.320 -0.003 0.000 0.219 52 A C 2.525 180.118 177.584 0.014 0.000 1.169 52 A CA 1.601 53.646 52.037 0.012 0.000 0.635 52 A CB -0.842 18.165 19.000 0.011 0.000 0.810 52 A HN 0.511 nan 8.150 nan 0.000 0.446 53 A N -1.589 121.241 122.820 0.017 0.000 2.167 53 A HA 0.409 4.727 4.320 -0.003 0.000 0.214 53 A C 1.492 179.088 177.584 0.020 0.000 1.151 53 A CA 1.211 53.261 52.037 0.021 0.000 0.735 53 A CB -0.753 18.262 19.000 0.026 0.000 0.802 53 A HN 1.975 nan 8.150 nan 0.000 0.467 54 G N -1.866 106.945 108.800 0.017 0.000 2.919 54 G HA2 0.421 4.380 3.960 -0.003 0.000 0.225 54 G HA3 0.421 4.380 3.960 -0.003 0.000 0.225 54 G C -0.275 174.635 174.900 0.017 0.000 1.117 54 G CA -0.097 45.013 45.100 0.017 0.000 1.033 54 G HN 1.635 nan 8.290 nan 0.000 0.532 55 A N 0.395 123.224 122.820 0.014 0.000 2.455 55 A HA 0.930 5.249 4.320 -0.003 0.000 0.300 55 A C 0.335 177.925 177.584 0.010 0.000 1.040 55 A CA 0.203 52.247 52.037 0.012 0.000 0.697 55 A CB 1.250 20.258 19.000 0.012 0.000 1.265 55 A HN 1.088 nan 8.150 nan 0.000 0.407 56 T N 1.590 116.149 114.554 0.009 0.000 2.813 56 T HA 0.507 4.856 4.350 -0.003 0.000 0.297 56 T C 0.096 174.800 174.700 0.008 0.000 1.036 56 T CA 0.324 62.429 62.100 0.008 0.000 1.044 56 T CB 0.279 69.151 68.868 0.007 0.000 0.993 56 T HN 0.433 nan 8.240 nan 0.000 0.535 57 I N 0.995 121.569 120.570 0.008 0.000 2.466 57 I HA 0.528 4.696 4.170 -0.003 0.000 0.289 57 I C 0.045 176.166 176.117 0.007 0.000 1.026 57 I CA -1.101 60.203 61.300 0.008 0.000 1.078 57 I CB 1.693 39.698 38.000 0.009 0.000 1.249 57 I HN 0.697 nan 8.210 nan 0.000 0.429 58 A N 3.903 126.728 122.820 0.008 0.000 2.304 58 A HA 0.530 4.848 4.320 -0.003 0.000 0.301 58 A C 0.836 178.425 177.584 0.007 0.000 1.132 58 A CA -0.325 51.717 52.037 0.008 0.000 0.819 58 A CB 0.938 19.944 19.000 0.009 0.000 1.094 58 A HN 0.753 nan 8.150 nan 0.000 0.492 59 S N -0.285 115.418 115.700 0.006 0.000 2.414 59 S HA 0.019 4.487 4.470 -0.003 0.000 0.227 59 S C 1.168 175.772 174.600 0.006 0.000 1.022 59 S CA 1.334 59.537 58.200 0.006 0.000 0.958 59 S CB -0.225 62.978 63.200 0.005 0.000 0.797 59 S HN 1.139 nan 8.310 nan 0.000 0.493 60 T N -1.906 112.652 114.554 0.007 0.000 2.888 60 T HA 0.772 5.120 4.350 -0.003 0.000 0.288 60 T C 0.988 175.694 174.700 0.009 0.000 1.063 60 T CA -0.252 61.852 62.100 0.007 0.000 1.010 60 T CB 1.552 70.424 68.868 0.006 0.000 1.214 60 T HN -0.057 nan 8.240 nan 0.000 0.533 61 A N 0.825 123.650 122.820 0.009 0.000 1.873 61 A HA 0.330 4.649 4.320 -0.003 0.000 0.215 61 A C 2.597 180.189 177.584 0.014 0.000 1.186 61 A CA 1.833 53.878 52.037 0.012 0.000 0.616 61 A CB -1.541 17.466 19.000 0.012 0.000 0.823 61 A HN 1.365 nan 8.150 nan 0.000 0.442 62 A N -0.942 121.885 122.820 0.012 0.000 1.972 62 A HA -0.207 4.112 4.320 -0.003 0.000 0.219 62 A C 2.144 179.735 177.584 0.012 0.000 1.169 62 A CA 1.834 53.879 52.037 0.012 0.000 0.635 62 A CB -0.502 18.504 19.000 0.010 0.000 0.810 62 A HN 0.653 nan 8.150 nan 0.000 0.446 63 Q N -0.848 118.958 119.800 0.010 0.000 2.172 63 Q HA 0.007 4.345 4.340 -0.003 0.000 0.200 63 Q C 2.074 178.080 176.000 0.010 0.000 0.964 63 Q CA 1.186 56.995 55.803 0.009 0.000 0.855 63 Q CB -0.274 28.468 28.738 0.008 0.000 0.918 63 Q HN 0.628 nan 8.270 nan 0.000 0.444 64 A N -0.236 122.590 122.820 0.011 0.000 1.968 64 A HA -0.065 4.253 4.320 -0.003 0.000 0.217 64 A C 1.569 179.161 177.584 0.013 0.000 1.169 64 A CA 0.800 52.844 52.037 0.011 0.000 0.638 64 A CB -0.023 18.985 19.000 0.014 0.000 0.812 64 A HN 0.370 nan 8.150 nan 0.000 0.446 65 L N 0.343 121.575 121.223 0.016 0.000 2.585 65 L HA 0.049 4.387 4.340 -0.003 0.000 0.226 65 L C 2.549 179.431 176.870 0.019 0.000 1.113 65 L CA 1.421 56.273 54.840 0.020 0.000 0.876 65 L CB -0.433 41.642 42.059 0.025 0.000 1.072 65 L HN 0.542 nan 8.230 nan 0.000 0.468 66 S N 0.456 116.165 115.700 0.015 0.000 2.353 66 S HA -0.233 4.235 4.470 -0.003 0.000 0.222 66 S C 1.158 175.767 174.600 0.015 0.000 1.035 66 S CA 1.079 59.288 58.200 0.014 0.000 1.025 66 S CB -0.456 62.751 63.200 0.011 0.000 0.902 66 S HN 0.548 nan 8.310 nan 0.000 0.440 67 Q N 1.394 121.203 119.800 0.014 0.000 2.263 67 Q HA 0.711 5.049 4.340 -0.003 0.000 0.337 67 Q C -0.526 175.485 176.000 0.018 0.000 0.906 67 Q CA 0.090 55.902 55.803 0.015 0.000 1.124 67 Q CB 0.764 29.509 28.738 0.011 0.000 1.255 67 Q HN 0.563 nan 8.270 nan 0.000 0.435 68 A N 0.629 123.462 122.820 0.021 0.000 2.279 68 A HA 0.259 4.578 4.320 -0.003 0.000 0.306 68 A C 0.133 177.737 177.584 0.033 0.000 1.300 68 A CA -0.576 51.474 52.037 0.022 0.000 0.925 68 A CB 0.403 19.411 19.000 0.014 0.000 1.152 68 A HN 0.218 nan 8.150 nan 0.000 0.544 69 D N 1.024 121.451 120.400 0.045 0.000 2.219 69 D HA -0.014 4.624 4.640 -0.003 0.000 0.205 69 D C 0.532 176.876 176.300 0.074 0.000 0.970 69 D CA 1.570 55.606 54.000 0.061 0.000 0.851 69 D CB 0.372 41.214 40.800 0.071 0.000 0.943 69 D HN 0.370 nan 8.370 nan 0.000 0.488 70 V N 0.201 120.144 119.914 0.048 0.000 2.888 70 V HA 0.435 4.554 4.120 -0.003 0.000 0.309 70 V C -1.529 174.531 176.094 -0.057 0.000 1.114 70 V CA -0.658 61.651 62.300 0.014 0.000 0.940 70 V CB 2.553 34.362 31.823 -0.023 0.000 1.021 70 V HN -0.236 nan 8.190 nan 0.000 0.426 71 V N 5.880 125.812 119.914 0.031 0.000 2.588 71 V HA 0.586 4.705 4.120 -0.003 0.000 0.304 71 V C -1.302 174.952 176.094 0.267 0.000 1.042 71 V CA -0.589 61.755 62.300 0.073 0.000 0.877 71 V CB 2.113 33.996 31.823 0.100 0.000 0.996 71 V HN 0.877 nan 8.190 nan 0.000 0.425 72 W N 3.972 125.302 121.300 0.050 0.000 2.417 72 W HA 0.660 5.318 4.660 -0.003 0.000 0.315 72 W C 0.086 176.652 176.519 0.079 0.000 1.045 72 W CA -1.292 56.101 57.345 0.080 0.000 1.221 72 W CB 1.379 30.878 29.460 0.066 0.000 1.309 72 W HN 0.421 nan 8.180 nan 0.000 0.453 73 K N 1.272 121.845 120.400 0.289 0.000 2.306 73 K HA 0.550 4.868 4.320 -0.003 0.000 0.236 73 K C 0.415 177.075 176.600 0.100 0.000 1.013 73 K CA -0.753 55.625 56.287 0.152 0.000 0.857 73 K CB 2.856 35.421 32.500 0.109 0.000 1.214 73 K HN 0.062 nan 8.250 nan 0.000 0.449 74 V N 0.266 120.123 119.914 -0.094 0.000 2.326 74 V HA -0.042 4.076 4.120 -0.003 0.000 0.237 74 V C 0.781 176.759 176.094 -0.193 0.000 1.044 74 V CA 0.927 62.961 62.300 -0.443 0.000 1.035 74 V CB -0.079 31.375 31.823 -0.615 0.000 0.675 74 V HN 0.650 nan 8.190 nan 0.000 0.470 75 Q N 0.287 120.001 119.800 -0.143 0.000 2.212 75 Q HA 0.351 4.689 4.340 -0.003 0.000 0.238 75 Q C 0.204 176.198 176.000 -0.010 0.000 0.955 75 Q CA -0.712 55.039 55.803 -0.086 0.000 0.906 75 Q CB 0.976 29.638 28.738 -0.126 0.000 1.215 75 Q HN 0.538 nan 8.270 nan 0.000 0.478 76 R N 1.308 121.811 120.500 0.004 0.000 2.679 76 R HA 0.250 4.588 4.340 -0.003 0.000 0.268 76 R C -2.383 173.926 176.300 0.015 0.000 1.044 76 R CA -1.370 54.749 56.100 0.031 0.000 1.105 76 R CB -0.516 29.802 30.300 0.030 0.000 0.989 76 R HN 0.281 nan 8.270 nan 0.000 0.447 77 P HA -0.015 nan 4.420 nan 0.000 0.268 77 P C -0.473 176.832 177.300 0.009 0.000 1.205 77 P CA 0.228 63.340 63.100 0.020 0.000 0.771 77 P CB 0.539 32.258 31.700 0.030 0.000 0.858 78 M N 1.709 121.311 119.600 0.003 0.000 2.233 78 M HA 0.168 4.646 4.480 -0.003 0.000 0.350 78 M C 1.083 177.384 176.300 0.003 0.000 1.176 78 M CA 0.197 55.497 55.300 -0.001 0.000 1.150 78 M CB 0.391 32.988 32.600 -0.004 0.000 1.530 78 M HN 0.393 nan 8.290 nan 0.000 0.459 79 T N -0.201 114.353 114.554 0.001 0.000 2.862 79 T HA 0.541 4.890 4.350 -0.003 0.000 0.276 79 T C 1.177 175.877 174.700 0.001 0.000 0.974 79 T CA -0.458 61.643 62.100 0.002 0.000 0.966 79 T CB 1.184 70.052 68.868 0.000 0.000 1.072 79 T HN 0.689 nan 8.240 nan 0.000 0.538 80 A N -0.128 122.693 122.820 0.001 0.000 1.917 80 A HA -0.138 4.181 4.320 -0.003 0.000 0.219 80 A C 2.282 179.866 177.584 -0.000 0.000 1.182 80 A CA 2.070 54.108 52.037 0.001 0.000 0.633 80 A CB -1.225 17.776 19.000 0.002 0.000 0.819 80 A HN 1.029 nan 8.150 nan 0.000 0.448 81 E N -0.240 119.959 120.200 -0.001 0.000 2.077 81 E HA -0.222 4.126 4.350 -0.003 0.000 0.193 81 E C 1.833 178.431 176.600 -0.003 0.000 0.989 81 E CA 1.369 57.767 56.400 -0.002 0.000 0.800 81 E CB -0.132 29.566 29.700 -0.003 0.000 0.746 81 E HN 0.770 nan 8.360 nan 0.000 0.452 82 E N -1.393 118.805 120.200 -0.004 0.000 2.268 82 E HA -0.061 4.287 4.350 -0.003 0.000 0.195 82 E C 1.239 177.836 176.600 -0.006 0.000 0.995 82 E CA 0.582 56.979 56.400 -0.006 0.000 0.836 82 E CB 0.381 30.076 29.700 -0.007 0.000 0.763 82 E HN 0.463 nan 8.360 nan 0.000 0.491 83 G N -0.113 108.684 108.800 -0.004 0.000 4.172 83 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.204 83 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.204 83 G C 0.195 175.094 174.900 -0.002 0.000 1.256 83 G CA -0.146 44.952 45.100 -0.004 0.000 0.886 83 G HN 0.123 nan 8.290 nan 0.000 0.344 84 T N 1.864 116.417 114.554 -0.002 0.000 2.937 84 T HA 0.470 4.818 4.350 -0.003 0.000 0.297 84 T C -1.713 172.988 174.700 0.002 0.000 0.991 84 T CA -0.411 61.689 62.100 0.000 0.000 0.990 84 T CB 2.182 71.050 68.868 0.000 0.000 0.991 84 T HN 0.181 nan 8.240 nan 0.000 0.440 85 D N 2.736 123.138 120.400 0.004 0.000 2.441 85 D HA 0.058 4.696 4.640 -0.003 0.000 0.243 85 D C 1.068 177.373 176.300 0.008 0.000 1.257 85 D CA 0.070 54.073 54.000 0.006 0.000 1.027 85 D CB 0.483 41.286 40.800 0.005 0.000 1.084 85 D HN 0.555 nan 8.370 nan 0.000 0.514 86 E N 1.268 121.474 120.200 0.010 0.000 2.285 86 E HA -0.065 4.283 4.350 -0.003 0.000 0.194 86 E C 1.944 178.556 176.600 0.019 0.000 0.997 86 E CA 0.333 56.741 56.400 0.014 0.000 0.845 86 E CB 0.533 30.241 29.700 0.015 0.000 0.782 86 E HN 0.328 nan 8.360 nan 0.000 0.491 87 V N 1.454 121.379 119.914 0.018 0.000 2.515 87 V HA -0.239 3.879 4.120 -0.003 0.000 0.250 87 V C 2.341 178.447 176.094 0.019 0.000 1.058 87 V CA 1.747 64.060 62.300 0.021 0.000 1.064 87 V CB -0.592 31.241 31.823 0.016 0.000 0.675 87 V HN 0.287 nan 8.190 nan 0.000 0.461 88 A N 0.015 122.844 122.820 0.015 0.000 1.930 88 A HA -0.100 4.219 4.320 -0.003 0.000 0.217 88 A C 2.168 179.762 177.584 0.016 0.000 1.175 88 A CA 1.459 53.505 52.037 0.014 0.000 0.627 88 A CB -0.458 18.549 19.000 0.011 0.000 0.815 88 A HN 0.522 nan 8.150 nan 0.000 0.443 89 L N -0.314 120.920 121.223 0.017 0.000 2.191 89 L HA -0.023 4.316 4.340 -0.003 0.000 0.212 89 L C 0.600 177.483 176.870 0.023 0.000 1.103 89 L CA 0.226 55.078 54.840 0.018 0.000 0.769 89 L CB -0.677 41.393 42.059 0.018 0.000 0.908 89 L HN 0.288 nan 8.230 nan 0.000 0.438 90 I N 1.253 121.840 120.570 0.028 0.000 2.683 90 I HA -0.082 4.086 4.170 -0.003 0.000 0.286 90 I C 0.988 177.123 176.117 0.029 0.000 1.175 90 I CA 0.274 61.594 61.300 0.034 0.000 1.429 90 I CB 0.355 38.380 38.000 0.042 0.000 1.371 90 I HN 0.098 nan 8.210 nan 0.000 0.569 91 K N 7.083 127.500 120.400 0.030 0.000 2.448 91 K HA -0.003 4.315 4.320 -0.003 0.000 0.278 91 K C 0.271 176.888 176.600 0.028 0.000 1.009 91 K CA -0.206 56.096 56.287 0.026 0.000 0.995 91 K CB 0.462 32.977 32.500 0.026 0.000 0.917 91 K HN 0.557 nan 8.250 nan 0.000 0.481 92 E N 2.307 122.521 120.200 0.022 0.000 2.465 92 E HA -0.066 4.282 4.350 -0.003 0.000 0.260 92 E C 0.575 177.190 176.600 0.025 0.000 0.980 92 E CA 1.143 57.556 56.400 0.021 0.000 0.927 92 E CB 0.118 29.828 29.700 0.016 0.000 0.934 92 E HN 0.881 nan 8.360 nan 0.000 0.459 93 G N 2.493 111.309 108.800 0.027 0.000 2.195 93 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.246 93 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.246 93 G C 0.302 175.229 174.900 0.045 0.000 0.984 93 G CA 0.068 45.186 45.100 0.031 0.000 0.633 93 G HN 0.870 nan 8.290 nan 0.000 0.525 94 A N -0.034 122.817 122.820 0.051 0.000 2.366 94 A HA 0.740 5.058 4.320 -0.003 0.000 0.249 94 A C 0.928 178.568 177.584 0.095 0.000 1.084 94 A CA 0.440 52.519 52.037 0.069 0.000 0.794 94 A CB 0.685 19.723 19.000 0.063 0.000 1.034 94 A HN 1.900 nan 8.150 nan 0.000 0.491 95 V N 0.540 120.534 119.914 0.134 0.000 2.567 95 V HA 0.714 4.832 4.120 -0.003 0.000 0.289 95 V C -0.213 176.019 176.094 0.229 0.000 1.049 95 V CA -0.795 61.630 62.300 0.208 0.000 0.969 95 V CB 1.246 33.248 31.823 0.299 0.000 0.995 95 V HN 0.878 nan 8.190 nan 0.000 0.471 96 L N 6.292 127.679 121.223 0.273 0.000 2.404 96 L HA 0.624 4.963 4.340 -0.003 0.000 0.272 96 L C -1.042 176.039 176.870 0.352 0.000 0.980 96 L CA -0.501 54.499 54.840 0.268 0.000 0.836 96 L CB 1.790 43.950 42.059 0.168 0.000 1.238 96 L HN 0.904 nan 8.230 nan 0.000 0.408 97 M N 6.536 126.386 119.600 0.418 0.000 2.167 97 M HA 0.568 5.046 4.480 -0.003 0.000 0.333 97 M C -0.351 176.087 176.300 0.230 0.000 1.030 97 M CA -0.450 55.065 55.300 0.357 0.000 0.963 97 M CB 1.525 34.364 32.600 0.398 0.000 1.589 97 M HN 0.775 nan 8.290 nan 0.000 0.431 98 C N -0.448 118.957 119.300 0.174 0.000 3.249 98 C HA 0.410 4.868 4.460 -0.003 0.000 0.350 98 C C -0.499 174.617 174.990 0.210 0.000 1.431 98 C CA -1.084 58.063 59.018 0.217 0.000 1.209 98 C CB 1.496 29.361 27.740 0.209 0.000 1.546 98 C HN 0.897 nan 8.230 nan 0.000 0.450 99 H N 1.519 120.721 119.070 0.219 0.000 3.291 99 H HA 0.296 4.850 4.556 -0.002 0.000 0.256 99 H C 0.492 175.857 175.328 0.062 0.000 1.315 99 H CA 0.185 56.315 56.048 0.137 0.000 1.521 99 H CB 0.622 30.498 29.762 0.190 0.000 1.621 99 H HN 0.689 nan 8.280 nan 0.000 0.498 100 L N 3.874 125.244 121.223 0.245 0.000 2.341 100 L HA 0.147 4.485 4.340 -0.003 0.000 0.214 100 L C 1.778 178.736 176.870 0.146 0.000 1.115 100 L CA 1.314 56.243 54.840 0.148 0.000 0.820 100 L CB -0.096 42.002 42.059 0.066 0.000 0.944 100 L HN 0.928 nan 8.230 nan 0.000 0.452 101 G N -1.067 107.878 108.800 0.241 0.000 2.305 101 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.287 101 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.287 101 G C 1.193 176.115 174.900 0.037 0.000 1.036 101 G CA 0.734 45.928 45.100 0.158 0.000 0.887 101 G HN 0.678 nan 8.290 nan 0.000 0.505 102 A N -0.896 121.918 122.820 -0.010 0.000 1.933 102 A HA 0.172 4.490 4.320 -0.003 0.000 0.218 102 A C 2.320 179.849 177.584 -0.093 0.000 1.175 102 A CA 1.940 53.938 52.037 -0.065 0.000 0.628 102 A CB -0.179 18.750 19.000 -0.117 0.000 0.814 102 A HN 0.888 nan 8.150 nan 0.000 0.444 103 L N 0.145 121.307 121.223 -0.102 0.000 2.450 103 L HA -0.071 4.267 4.340 -0.003 0.000 0.224 103 L C 2.320 179.159 176.870 -0.052 0.000 1.149 103 L CA 2.189 56.971 54.840 -0.096 0.000 0.816 103 L CB -0.461 41.547 42.059 -0.085 0.000 0.932 103 L HN 0.677 nan 8.230 nan 0.000 0.449 104 T N -6.450 108.084 114.554 -0.034 0.000 3.043 104 T HA 0.201 4.549 4.350 -0.003 0.000 0.272 104 T C 0.681 175.370 174.700 -0.018 0.000 0.990 104 T CA -0.306 61.782 62.100 -0.021 0.000 0.897 104 T CB -0.030 68.831 68.868 -0.012 0.000 1.111 104 T HN 0.059 nan 8.240 nan 0.000 0.529 105 N N 1.691 120.379 118.700 -0.021 0.000 2.904 105 N HA 0.358 5.097 4.740 -0.003 0.000 0.257 105 N C 0.583 176.080 175.510 -0.022 0.000 1.363 105 N CA -0.264 52.776 53.050 -0.016 0.000 0.856 105 N CB 1.286 39.768 38.487 -0.007 0.000 1.166 105 N HN 0.270 nan 8.380 nan 0.000 0.499 106 R N 0.633 121.120 120.500 -0.022 0.000 2.090 106 R HA -0.020 4.318 4.340 -0.003 0.000 0.228 106 R C -0.689 175.601 176.300 -0.016 0.000 1.110 106 R CA 1.019 57.105 56.100 -0.023 0.000 0.973 106 R CB -0.616 29.672 30.300 -0.020 0.000 0.869 106 R HN 0.262 nan 8.270 nan 0.000 0.440 107 P HA -0.184 nan 4.420 nan 0.000 0.215 107 P C 1.466 178.763 177.300 -0.006 0.000 1.157 107 P CA 1.040 64.135 63.100 -0.008 0.000 0.874 107 P CB 0.015 31.711 31.700 -0.007 0.000 0.790 108 V N -0.718 119.192 119.914 -0.006 0.000 2.809 108 V HA -0.143 3.976 4.120 -0.003 0.000 0.256 108 V C 2.088 178.180 176.094 -0.003 0.000 1.080 108 V CA 1.437 63.736 62.300 -0.001 0.000 1.102 108 V CB -0.725 31.100 31.823 0.003 0.000 0.705 108 V HN -0.105 nan 8.190 nan 0.000 0.475 109 V N 1.362 121.270 119.914 -0.011 0.000 2.323 109 V HA -0.206 3.912 4.120 -0.003 0.000 0.244 109 V C 2.496 178.583 176.094 -0.012 0.000 1.041 109 V CA 2.307 64.597 62.300 -0.017 0.000 1.025 109 V CB -0.671 31.134 31.823 -0.031 0.000 0.656 109 V HN 0.855 nan 8.190 nan 0.000 0.451 110 E N 0.935 121.129 120.200 -0.010 0.000 2.358 110 E HA -0.044 4.305 4.350 -0.003 0.000 0.195 110 E C 1.986 178.584 176.600 -0.003 0.000 1.010 110 E CA 1.053 57.449 56.400 -0.007 0.000 0.856 110 E CB -0.171 29.525 29.700 -0.006 0.000 0.795 110 E HN 0.507 nan 8.360 nan 0.000 0.504 111 A N 1.862 124.681 122.820 -0.001 0.000 1.897 111 A HA -0.010 4.309 4.320 -0.003 0.000 0.215 111 A C 2.247 179.834 177.584 0.005 0.000 1.181 111 A CA 0.714 52.752 52.037 0.002 0.000 0.620 111 A CB -0.535 18.467 19.000 0.003 0.000 0.821 111 A HN 0.235 nan 8.150 nan 0.000 0.443 112 L N -0.445 120.780 121.223 0.005 0.000 2.093 112 L HA -0.138 4.201 4.340 -0.003 0.000 0.208 112 L C 2.645 179.516 176.870 0.002 0.000 1.085 112 L CA 1.632 56.476 54.840 0.007 0.000 0.755 112 L CB -0.796 41.267 42.059 0.007 0.000 0.904 112 L HN 0.323 nan 8.230 nan 0.000 0.435 113 T N -0.752 113.800 114.554 -0.003 0.000 2.833 113 T HA -0.170 4.178 4.350 -0.003 0.000 0.269 113 T C 1.847 176.547 174.700 -0.001 0.000 1.054 113 T CA 1.049 63.145 62.100 -0.005 0.000 1.135 113 T CB -0.101 68.763 68.868 -0.007 0.000 0.869 113 T HN 0.282 nan 8.240 nan 0.000 0.466 114 K N 0.772 121.173 120.400 0.001 0.000 2.283 114 K HA 0.031 4.350 4.320 -0.003 0.000 0.202 114 K C 1.567 178.170 176.600 0.005 0.000 1.048 114 K CA 0.775 57.063 56.287 0.003 0.000 0.948 114 K CB 0.047 32.549 32.500 0.003 0.000 0.742 114 K HN 0.249 nan 8.250 nan 0.000 0.458 115 R N 0.528 121.032 120.500 0.007 0.000 2.696 115 R HA 0.168 4.507 4.340 -0.003 0.000 0.355 115 R C -0.364 175.943 176.300 0.012 0.000 1.138 115 R CA -0.103 56.003 56.100 0.010 0.000 1.059 115 R CB 0.344 30.652 30.300 0.014 0.000 1.380 115 R HN 0.021 nan 8.270 nan 0.000 0.578 116 K N 0.511 120.916 120.400 0.008 0.000 3.048 116 K HA -0.204 4.114 4.320 -0.003 0.000 0.274 116 K C -0.201 176.406 176.600 0.011 0.000 1.098 116 K CA 0.890 57.182 56.287 0.009 0.000 0.807 116 K CB -1.286 31.221 32.500 0.012 0.000 1.217 116 K HN 0.377 nan 8.250 nan 0.000 0.477 117 I N 1.577 122.153 120.570 0.011 0.000 2.416 117 I HA -0.006 4.162 4.170 -0.003 0.000 0.288 117 I C 0.787 176.901 176.117 -0.004 0.000 1.051 117 I CA 0.198 61.509 61.300 0.018 0.000 1.375 117 I CB 1.145 39.161 38.000 0.026 0.000 1.407 117 I HN -0.064 nan 8.210 nan 0.000 0.516 118 T N 6.825 121.380 114.554 0.002 0.000 2.997 118 T HA 0.429 4.777 4.350 -0.003 0.000 0.311 118 T C 0.199 174.826 174.700 -0.121 0.000 1.079 118 T CA -0.483 61.572 62.100 -0.076 0.000 0.982 118 T CB 0.246 69.102 68.868 -0.020 0.000 1.032 118 T HN 0.652 nan 8.240 nan 0.000 0.581 119 A N 3.755 126.475 122.820 -0.167 0.000 2.274 119 A HA 0.635 4.953 4.320 -0.003 0.000 0.309 119 A C -0.888 176.580 177.584 -0.194 0.000 1.226 119 A CA -0.611 51.379 52.037 -0.078 0.000 0.853 119 A CB 0.281 19.271 19.000 -0.017 0.000 1.146 119 A HN 0.795 nan 8.150 nan 0.000 0.518 120 Y N 1.831 122.201 120.300 0.117 0.000 2.417 120 Y HA 0.459 5.008 4.550 -0.002 0.000 0.336 120 Y C 0.790 176.693 175.900 0.005 0.000 0.961 120 Y CA -0.238 57.922 58.100 0.101 0.000 1.215 120 Y CB 1.555 40.159 38.460 0.239 0.000 1.120 120 Y HN 0.778 nan 8.280 nan 0.000 0.499 121 A N 5.056 127.920 122.820 0.073 0.000 2.376 121 A HA 0.218 4.536 4.320 -0.003 0.000 0.298 121 A C 1.034 178.549 177.584 -0.114 0.000 1.271 121 A CA -0.440 51.588 52.037 -0.014 0.000 0.926 121 A CB 0.137 19.113 19.000 -0.041 0.000 1.141 121 A HN 0.843 nan 8.150 nan 0.000 0.539 122 M N 1.763 121.254 119.600 -0.181 0.000 2.374 122 M HA -0.097 4.381 4.480 -0.003 0.000 0.264 122 M C 2.006 178.107 176.300 -0.331 0.000 1.067 122 M CA 1.206 56.309 55.300 -0.328 0.000 1.103 122 M CB -0.790 31.590 32.600 -0.367 0.000 1.402 122 M HN 0.946 nan 8.290 nan 0.000 0.444 123 E N 0.977 120.958 120.200 -0.365 0.000 2.478 123 E HA -0.122 4.227 4.350 -0.003 0.000 0.198 123 E C 1.205 177.673 176.600 -0.220 0.000 1.046 123 E CA 0.744 56.913 56.400 -0.386 0.000 0.870 123 E CB -0.543 28.789 29.700 -0.613 0.000 0.818 123 E HN 0.510 nan 8.360 nan 0.000 0.527 124 L N 0.846 121.969 121.223 -0.167 0.000 2.685 124 L HA 0.285 4.624 4.340 -0.003 0.000 0.233 124 L C 0.782 177.606 176.870 -0.077 0.000 1.173 124 L CA -0.632 54.159 54.840 -0.083 0.000 0.961 124 L CB -0.231 41.825 42.059 -0.004 0.000 1.217 124 L HN 0.018 nan 8.230 nan 0.000 0.478 125 M N 3.084 122.605 119.600 -0.132 0.000 2.356 125 M HA 0.195 4.673 4.480 -0.003 0.000 0.348 125 M C -1.951 174.319 176.300 -0.050 0.000 1.595 125 M CA -1.952 53.277 55.300 -0.118 0.000 1.095 125 M CB -0.030 32.469 32.600 -0.168 0.000 1.963 125 M HN -0.157 nan 8.290 nan 0.000 0.459 126 P HA 0.030 nan 4.420 nan 0.000 0.269 126 P C -0.537 176.779 177.300 0.027 0.000 1.217 126 P CA 0.030 63.144 63.100 0.023 0.000 0.783 126 P CB 0.392 32.111 31.700 0.032 0.000 0.898 127 R N 1.209 121.743 120.500 0.057 0.000 2.547 127 R HA 0.198 4.536 4.340 -0.003 0.000 0.258 127 R C 0.595 176.913 176.300 0.030 0.000 1.115 127 R CA -0.281 55.852 56.100 0.054 0.000 1.152 127 R CB -1.374 28.986 30.300 0.102 0.000 1.221 127 R HN 0.556 nan 8.270 nan 0.000 0.539 128 I N -2.299 118.285 120.570 0.023 0.000 2.575 128 I HA 0.115 4.283 4.170 -0.003 0.000 0.285 128 I C 1.372 177.495 176.117 0.010 0.000 1.085 128 I CA -0.221 61.089 61.300 0.015 0.000 1.403 128 I CB 0.990 39.001 38.000 0.019 0.000 1.409 128 I HN -0.200 nan 8.210 nan 0.000 0.557 129 S N 3.364 119.068 115.700 0.005 0.000 2.387 129 S HA -0.208 4.261 4.470 -0.003 0.000 0.230 129 S C 1.852 176.453 174.600 0.001 0.000 1.035 129 S CA 1.993 60.194 58.200 0.002 0.000 1.014 129 S CB -0.430 62.770 63.200 -0.001 0.000 0.836 129 S HN 0.845 nan 8.310 nan 0.000 0.466 130 R N 1.038 121.541 120.500 0.005 0.000 2.280 130 R HA 0.223 4.561 4.340 -0.003 0.000 0.207 130 R C 1.429 177.733 176.300 0.007 0.000 1.043 130 R CA 1.049 57.152 56.100 0.005 0.000 1.006 130 R CB -0.195 30.110 30.300 0.008 0.000 0.885 130 R HN 0.283 nan 8.270 nan 0.000 0.467 131 A N 0.848 123.672 122.820 0.008 0.000 2.460 131 A HA 0.148 4.467 4.320 -0.003 0.000 0.258 131 A C 1.418 178.990 177.584 -0.020 0.000 1.300 131 A CA -0.414 51.626 52.037 0.005 0.000 0.913 131 A CB 0.146 19.154 19.000 0.014 0.000 1.031 131 A HN 0.354 nan 8.150 nan 0.000 0.512 132 Q N 0.166 119.955 119.800 -0.018 0.000 2.119 132 Q HA -0.132 4.207 4.340 -0.003 0.000 0.201 132 Q C 2.119 178.095 176.000 -0.040 0.000 0.972 132 Q CA 1.702 57.489 55.803 -0.027 0.000 0.847 132 Q CB -0.132 28.597 28.738 -0.016 0.000 0.903 132 Q HN 0.802 nan 8.270 nan 0.000 0.433 133 S N -0.483 115.196 115.700 -0.034 0.000 2.555 133 S HA -0.013 4.456 4.470 -0.003 0.000 0.230 133 S C 1.563 176.124 174.600 -0.065 0.000 0.978 133 S CA 0.593 58.767 58.200 -0.042 0.000 0.934 133 S CB -0.025 63.159 63.200 -0.028 0.000 0.766 133 S HN 0.280 nan 8.310 nan 0.000 0.533 134 M N 0.888 120.446 119.600 -0.070 0.000 2.337 134 M HA 0.299 4.778 4.480 -0.003 0.000 0.256 134 M C 0.113 176.296 176.300 -0.194 0.000 1.075 134 M CA -0.036 55.199 55.300 -0.108 0.000 1.024 134 M CB 0.311 32.891 32.600 -0.034 0.000 1.429 134 M HN 0.102 nan 8.290 nan 0.000 0.497 135 D N 1.953 122.260 120.400 -0.155 0.000 2.317 135 D HA 0.148 4.787 4.640 -0.003 0.000 0.252 135 D C 0.882 177.065 176.300 -0.196 0.000 1.174 135 D CA 0.049 53.950 54.000 -0.166 0.000 0.866 135 D CB 1.450 42.192 40.800 -0.097 0.000 1.127 135 D HN 0.354 nan 8.370 nan 0.000 0.467 136 I N 1.441 121.857 120.570 -0.256 0.000 2.585 136 I HA -0.095 4.074 4.170 -0.003 0.000 0.254 136 I C 2.024 178.104 176.117 -0.062 0.000 1.129 136 I CA -0.192 60.961 61.300 -0.244 0.000 1.455 136 I CB -0.006 37.737 38.000 -0.428 0.000 1.111 136 I HN 0.264 nan 8.210 nan 0.000 0.433 137 L N 1.012 122.192 121.223 -0.073 0.000 2.021 137 L HA -0.245 4.094 4.340 -0.003 0.000 0.215 137 L C 2.735 179.609 176.870 0.007 0.000 1.074 137 L CA 2.256 57.089 54.840 -0.013 0.000 0.760 137 L CB -1.007 41.027 42.059 -0.042 0.000 0.889 137 L HN 0.436 nan 8.230 nan 0.000 0.433 138 S N -0.807 114.882 115.700 -0.018 0.000 2.348 138 S HA -0.120 4.348 4.470 -0.003 0.000 0.219 138 S C 2.126 176.729 174.600 0.005 0.000 1.033 138 S CA 1.408 59.606 58.200 -0.004 0.000 0.974 138 S CB 0.001 63.191 63.200 -0.017 0.000 0.868 138 S HN 0.683 nan 8.310 nan 0.000 0.459 139 S N 0.879 116.572 115.700 -0.011 0.000 2.399 139 S HA -0.098 4.370 4.470 -0.003 0.000 0.231 139 S C 1.764 176.386 174.600 0.036 0.000 1.022 139 S CA 0.815 59.016 58.200 0.001 0.000 0.983 139 S CB -0.434 62.752 63.200 -0.023 0.000 0.803 139 S HN 0.441 nan 8.310 nan 0.000 0.480 140 Q N 1.489 121.327 119.800 0.062 0.000 2.204 140 Q HA 0.088 4.426 4.340 -0.003 0.000 0.198 140 Q C 2.659 178.704 176.000 0.074 0.000 0.946 140 Q CA 1.444 57.300 55.803 0.090 0.000 0.859 140 Q CB -0.713 28.110 28.738 0.142 0.000 0.946 140 Q HN 0.826 nan 8.270 nan 0.000 0.474 141 S N 1.000 116.739 115.700 0.065 0.000 2.423 141 S HA -0.136 4.332 4.470 -0.003 0.000 0.231 141 S C 1.721 176.361 174.600 0.066 0.000 1.014 141 S CA 1.225 59.463 58.200 0.064 0.000 0.965 141 S CB -0.228 63.005 63.200 0.056 0.000 0.785 141 S HN 0.280 nan 8.310 nan 0.000 0.495 142 N N 2.113 120.848 118.700 0.057 0.000 2.058 142 N HA 0.005 4.743 4.740 -0.003 0.000 0.191 142 N C 1.619 177.178 175.510 0.083 0.000 1.037 142 N CA 1.825 54.911 53.050 0.060 0.000 0.848 142 N CB -0.667 37.842 38.487 0.036 0.000 1.021 142 N HN 0.473 nan 8.380 nan 0.000 0.422 143 L N -0.259 121.009 121.223 0.074 0.000 2.131 143 L HA -0.045 4.293 4.340 -0.003 0.000 0.210 143 L C 2.373 179.332 176.870 0.149 0.000 1.092 143 L CA 1.037 55.939 54.840 0.103 0.000 0.759 143 L CB -0.566 41.531 42.059 0.063 0.000 0.903 143 L HN 0.242 nan 8.230 nan 0.000 0.435 144 A N 0.388 123.270 122.820 0.102 0.000 1.930 144 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 144 A C 2.417 180.054 177.584 0.089 0.000 1.175 144 A CA 1.577 53.665 52.037 0.085 0.000 0.627 144 A CB -1.056 17.985 19.000 0.068 0.000 0.815 144 A HN 0.425 nan 8.150 nan 0.000 0.443 145 G N -1.432 107.430 108.800 0.104 0.000 2.402 145 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.216 145 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.216 145 G C 1.544 176.512 174.900 0.113 0.000 1.162 145 G CA 1.246 46.407 45.100 0.101 0.000 0.777 145 G HN 0.634 nan 8.290 nan 0.000 0.539 146 Y N 1.575 121.891 120.300 0.026 0.000 2.145 146 Y HA -0.123 4.426 4.550 -0.002 0.000 0.286 146 Y C 2.887 178.791 175.900 0.007 0.000 1.145 146 Y CA 2.177 60.286 58.100 0.016 0.000 1.148 146 Y CB -0.254 38.210 38.460 0.007 0.000 0.981 146 Y HN 0.143 nan 8.280 nan 0.000 0.507 147 R N 1.130 121.595 120.500 -0.059 0.000 2.105 147 R HA -0.132 4.207 4.340 -0.003 0.000 0.239 147 R C 2.296 178.500 176.300 -0.159 0.000 1.135 147 R CA 1.532 57.530 56.100 -0.169 0.000 0.967 147 R CB -1.082 29.221 30.300 0.005 0.000 0.861 147 R HN 0.506 nan 8.270 nan 0.000 0.442 148 A N -0.397 122.385 122.820 -0.064 0.000 1.908 148 A HA -0.133 4.186 4.320 -0.003 0.000 0.218 148 A C 2.303 179.869 177.584 -0.029 0.000 1.181 148 A CA 1.894 53.924 52.037 -0.012 0.000 0.627 148 A CB -0.758 18.262 19.000 0.032 0.000 0.818 148 A HN 0.192 nan 8.150 nan 0.000 0.445 149 V N 0.513 120.379 119.914 -0.080 0.000 2.427 149 V HA -0.216 3.902 4.120 -0.003 0.000 0.248 149 V C 2.404 178.380 176.094 -0.198 0.000 1.051 149 V CA 1.592 63.848 62.300 -0.073 0.000 1.048 149 V CB -0.613 31.164 31.823 -0.076 0.000 0.666 149 V HN 0.515 nan 8.190 nan 0.000 0.456 150 I N 0.235 120.608 120.570 -0.328 0.000 2.315 150 I HA -0.172 3.997 4.170 -0.003 0.000 0.248 150 I C 2.219 178.269 176.117 -0.112 0.000 1.117 150 I CA 1.572 62.690 61.300 -0.303 0.000 1.404 150 I CB -1.162 36.583 38.000 -0.424 0.000 1.071 150 I HN 0.342 nan 8.210 nan 0.000 0.419 151 D N 0.872 121.231 120.400 -0.069 0.000 2.149 151 D HA -0.082 4.556 4.640 -0.003 0.000 0.201 151 D C 2.281 178.668 176.300 0.144 0.000 0.972 151 D CA 1.396 55.426 54.000 0.050 0.000 0.835 151 D CB -0.401 40.438 40.800 0.064 0.000 0.966 151 D HN 0.329 nan 8.370 nan 0.000 0.476 152 G N 0.919 109.787 108.800 0.113 0.000 2.446 152 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.217 152 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.217 152 G C 1.725 176.788 174.900 0.272 0.000 1.168 152 G CA 1.347 46.551 45.100 0.173 0.000 0.771 152 G HN 0.386 nan 8.290 nan 0.000 0.551 153 A N -0.280 122.646 122.820 0.177 0.000 1.933 153 A HA -0.056 4.262 4.320 -0.003 0.000 0.218 153 A C 2.228 179.934 177.584 0.202 0.000 1.175 153 A CA 1.742 53.869 52.037 0.149 0.000 0.628 153 A CB -0.642 18.160 19.000 -0.330 0.000 0.814 153 A HN 0.477 nan 8.150 nan 0.000 0.444 154 Y N 0.536 120.867 120.300 0.052 0.000 2.200 154 Y HA -0.117 4.431 4.550 -0.003 0.000 0.290 154 Y C 1.986 177.947 175.900 0.102 0.000 1.137 154 Y CA 1.975 60.107 58.100 0.055 0.000 1.163 154 Y CB 0.164 38.640 38.460 0.028 0.000 0.988 154 Y HN 0.305 nan 8.280 nan 0.000 0.518 155 E N -0.654 119.703 120.200 0.260 0.000 2.489 155 E HA -0.032 4.316 4.350 -0.003 0.000 0.193 155 E C -0.596 176.139 176.600 0.226 0.000 1.057 155 E CA 0.061 56.578 56.400 0.196 0.000 0.866 155 E CB -0.183 29.647 29.700 0.217 0.000 0.916 155 E HN 0.180 nan 8.360 nan 0.000 0.500 156 F N 1.063 121.051 119.950 0.063 0.000 2.408 156 F HA 0.419 4.945 4.527 -0.003 0.000 0.344 156 F C 0.990 176.808 175.800 0.030 0.000 1.112 156 F CA -1.489 56.554 58.000 0.072 0.000 1.096 156 F CB 1.331 40.428 39.000 0.162 0.000 1.129 156 F HN -0.155 nan 8.300 nan 0.000 0.486 157 A N 6.586 129.277 122.820 -0.215 0.000 2.238 157 A HA 0.205 4.523 4.320 -0.003 0.000 0.208 157 A C 1.012 178.295 177.584 -0.500 0.000 1.177 157 A CA 0.291 52.153 52.037 -0.291 0.000 0.804 157 A CB -0.317 18.586 19.000 -0.161 0.000 0.823 157 A HN 0.741 nan 8.150 nan 0.000 0.482 158 R N -1.825 118.044 120.500 -1.051 0.000 2.943 158 R HA 0.717 5.056 4.340 -0.003 0.000 0.246 158 R C -0.385 175.668 176.300 -0.412 0.000 1.201 158 R CA -0.304 55.325 56.100 -0.784 0.000 1.056 158 R CB 1.460 31.189 30.300 -0.952 0.000 1.243 158 R HN 0.199 nan 8.270 nan 0.000 0.498 159 A N 0.417 123.166 122.820 -0.119 0.000 2.312 159 A HA 0.401 4.719 4.320 -0.003 0.000 0.328 159 A C -0.033 177.727 177.584 0.294 0.000 1.158 159 A CA -0.464 51.641 52.037 0.114 0.000 0.821 159 A CB 0.303 19.340 19.000 0.061 0.000 1.170 159 A HN 0.652 nan 8.150 nan 0.000 0.490 160 F N 1.349 121.368 119.950 0.117 0.000 2.084 160 F HA 0.052 4.577 4.527 -0.003 0.000 0.296 160 F C -1.104 174.747 175.800 0.085 0.000 1.111 160 F CA 0.856 58.937 58.000 0.134 0.000 1.224 160 F CB -0.782 38.282 39.000 0.107 0.000 0.991 160 F HN 0.311 nan 8.300 nan 0.000 0.471 161 P HA 0.066 nan 4.420 nan 0.000 0.281 161 P C -0.375 176.978 177.300 0.088 0.000 1.249 161 P CA -0.388 62.799 63.100 0.144 0.000 0.810 161 P CB 0.862 32.634 31.700 0.121 0.000 1.008 162 M N 3.400 123.037 119.600 0.062 0.000 2.219 162 M HA 0.259 4.738 4.480 -0.003 0.000 0.353 162 M C -0.843 175.479 176.300 0.036 0.000 1.304 162 M CA 0.629 55.953 55.300 0.041 0.000 1.115 162 M CB -0.242 32.376 32.600 0.030 0.000 1.664 162 M HN 0.263 nan 8.290 nan 0.000 0.459 163 M N 6.085 125.701 119.600 0.028 0.000 2.124 163 M HA 0.355 4.834 4.480 -0.003 0.000 0.280 163 M C -1.315 174.994 176.300 0.015 0.000 0.954 163 M CA -0.465 54.849 55.300 0.022 0.000 0.958 163 M CB 2.040 34.653 32.600 0.022 0.000 1.611 163 M HN 0.681 nan 8.290 nan 0.000 0.449 164 M N 2.980 122.588 119.600 0.013 0.000 2.188 164 M HA 0.314 4.793 4.480 -0.003 0.000 0.354 164 M C 0.378 176.683 176.300 0.008 0.000 1.342 164 M CA 0.488 55.793 55.300 0.009 0.000 1.117 164 M CB 0.797 33.403 32.600 0.009 0.000 1.670 164 M HN 0.731 nan 8.290 nan 0.000 0.466 165 T N 0.117 114.674 114.554 0.005 0.000 2.812 165 T HA 0.754 5.103 4.350 -0.003 0.000 0.294 165 T C 0.682 175.383 174.700 0.002 0.000 1.159 165 T CA -0.485 61.617 62.100 0.004 0.000 1.008 165 T CB 1.315 70.184 68.868 0.002 0.000 1.289 165 T HN 0.530 nan 8.240 nan 0.000 0.514 166 A N 0.431 123.251 122.820 0.001 0.000 1.969 166 A HA 0.361 4.679 4.320 -0.003 0.000 0.218 166 A C 2.368 179.952 177.584 -0.001 0.000 1.169 166 A CA 1.675 53.712 52.037 0.000 0.000 0.635 166 A CB -1.311 17.689 19.000 0.000 0.000 0.810 166 A HN 1.373 nan 8.150 nan 0.000 0.445 167 A N -1.608 121.210 122.820 -0.002 0.000 2.169 167 A HA 0.481 4.799 4.320 -0.003 0.000 0.212 167 A C 1.231 178.813 177.584 -0.004 0.000 1.153 167 A CA 1.282 53.317 52.037 -0.004 0.000 0.756 167 A CB -0.660 18.336 19.000 -0.006 0.000 0.813 167 A HN 1.958 nan 8.150 nan 0.000 0.471 168 G N -2.404 106.395 108.800 -0.002 0.000 2.347 168 G HA2 0.213 4.172 3.960 -0.003 0.000 0.477 168 G HA3 0.213 4.172 3.960 -0.003 0.000 0.477 168 G C -0.531 174.369 174.900 -0.000 0.000 1.349 168 G CA -0.437 44.662 45.100 -0.002 0.000 1.000 168 G HN 0.333 nan 8.290 nan 0.000 0.605 169 T N 0.487 115.042 114.554 0.001 0.000 2.799 169 T HA 0.429 4.777 4.350 -0.003 0.000 0.296 169 T C 0.783 175.484 174.700 0.002 0.000 0.947 169 T CA 0.565 62.667 62.100 0.003 0.000 1.141 169 T CB 1.109 69.980 68.868 0.004 0.000 0.891 169 T HN 1.774 nan 8.240 nan 0.000 0.533 170 V N 6.402 126.318 119.914 0.003 0.000 2.406 170 V HA 0.530 4.649 4.120 -0.003 0.000 0.272 170 V C -2.347 173.754 176.094 0.011 0.000 1.043 170 V CA -2.294 60.008 62.300 0.002 0.000 0.915 170 V CB 0.881 32.703 31.823 -0.001 0.000 0.988 170 V HN 0.605 nan 8.190 nan 0.000 0.466 171 P HA 0.406 nan 4.420 nan 0.000 0.276 171 P C -2.870 174.444 177.300 0.023 0.000 1.244 171 P CA -1.881 61.227 63.100 0.014 0.000 0.801 171 P CB 0.439 32.146 31.700 0.011 0.000 1.006 172 P HA 0.154 nan 4.420 nan 0.000 0.279 172 P C -0.231 177.061 177.300 -0.014 0.000 1.239 172 P CA -0.129 62.981 63.100 0.017 0.000 0.789 172 P CB 0.400 32.107 31.700 0.012 0.000 0.933 173 A N 4.553 127.340 122.820 -0.056 0.000 2.448 173 A HA 0.148 4.467 4.320 -0.003 0.000 0.239 173 A C 0.394 177.846 177.584 -0.219 0.000 1.080 173 A CA -0.091 51.850 52.037 -0.160 0.000 0.779 173 A CB -0.138 18.574 19.000 -0.481 0.000 1.026 173 A HN 0.499 nan 8.150 nan 0.000 0.499 174 R N 1.196 121.563 120.500 -0.222 0.000 2.272 174 R HA 0.406 4.745 4.340 -0.003 0.000 0.323 174 R C -1.244 174.917 176.300 -0.233 0.000 1.002 174 R CA -0.464 55.526 56.100 -0.184 0.000 0.900 174 R CB 1.282 31.512 30.300 -0.116 0.000 1.151 174 R HN 0.482 nan 8.270 nan 0.000 0.507 175 V N 4.545 124.326 119.914 -0.221 0.000 2.607 175 V HA 0.329 4.448 4.120 -0.003 0.000 0.289 175 V C 0.192 176.217 176.094 -0.116 0.000 1.053 175 V CA -0.486 61.714 62.300 -0.167 0.000 0.996 175 V CB 1.655 33.420 31.823 -0.096 0.000 0.995 175 V HN 0.577 nan 8.190 nan 0.000 0.476 176 L N 5.719 126.884 121.223 -0.096 0.000 2.441 176 L HA 0.623 4.962 4.340 -0.003 0.000 0.270 176 L C -1.038 175.765 176.870 -0.112 0.000 0.973 176 L CA -0.545 54.207 54.840 -0.147 0.000 0.842 176 L CB 1.858 43.808 42.059 -0.182 0.000 1.239 176 L HN 0.557 nan 8.230 nan 0.000 0.406 177 V N 5.022 124.851 119.914 -0.142 0.000 2.347 177 V HA 0.500 4.619 4.120 -0.003 0.000 0.280 177 V C -0.908 175.119 176.094 -0.111 0.000 1.021 177 V CA -0.203 62.081 62.300 -0.026 0.000 0.847 177 V CB 1.270 33.109 31.823 0.027 0.000 0.990 177 V HN 0.569 nan 8.190 nan 0.000 0.444 178 F N 5.316 125.258 119.950 -0.013 0.000 2.420 178 F HA 0.722 5.247 4.527 -0.002 0.000 0.352 178 F C 1.101 176.914 175.800 0.022 0.000 1.108 178 F CA 0.545 58.540 58.000 -0.007 0.000 1.162 178 F CB 1.325 40.321 39.000 -0.007 0.000 1.118 178 F HN 1.012 nan 8.300 nan 0.000 0.510 179 G N 2.398 111.305 108.800 0.178 0.000 3.292 179 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.636 179 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.636 179 G C -0.914 174.058 174.900 0.119 0.000 1.069 179 G CA -0.993 44.195 45.100 0.147 0.000 0.890 179 G HN 0.648 nan 8.290 nan 0.000 0.427 180 V N 3.727 123.715 119.914 0.124 0.000 2.306 180 V HA 0.577 4.696 4.120 -0.003 0.000 0.286 180 V C 1.563 177.716 176.094 0.098 0.000 1.404 180 V CA 0.515 62.884 62.300 0.116 0.000 1.467 180 V CB -0.026 31.889 31.823 0.154 0.000 1.459 180 V HN 1.134 nan 8.190 nan 0.000 0.518 181 G N 0.667 109.520 108.800 0.089 0.000 2.666 181 G HA2 0.313 4.271 3.960 -0.003 0.000 0.207 181 G HA3 0.313 4.271 3.960 -0.003 0.000 0.207 181 G C 1.141 176.081 174.900 0.067 0.000 1.481 181 G CA 0.080 45.226 45.100 0.077 0.000 1.071 181 G HN 0.134 nan 8.290 nan 0.000 0.572 182 V N 0.994 120.943 119.914 0.060 0.000 2.295 182 V HA -0.129 3.989 4.120 -0.003 0.000 0.246 182 V C 3.286 179.417 176.094 0.062 0.000 1.049 182 V CA 2.527 64.859 62.300 0.053 0.000 1.024 182 V CB -0.949 30.901 31.823 0.044 0.000 0.648 182 V HN 0.719 nan 8.190 nan 0.000 0.447 183 A N 0.347 123.208 122.820 0.067 0.000 1.897 183 A HA -0.009 4.310 4.320 -0.003 0.000 0.215 183 A C 2.406 180.038 177.584 0.080 0.000 1.181 183 A CA 1.717 53.799 52.037 0.075 0.000 0.620 183 A CB -1.144 17.900 19.000 0.073 0.000 0.821 183 A HN 0.514 nan 8.150 nan 0.000 0.443 184 G N -0.068 108.780 108.800 0.081 0.000 2.418 184 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.217 184 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.217 184 G C 1.549 176.496 174.900 0.078 0.000 1.158 184 G CA 1.036 46.186 45.100 0.083 0.000 0.771 184 G HN 0.419 nan 8.290 nan 0.000 0.545 185 L N -0.259 121.009 121.223 0.075 0.000 2.083 185 L HA -0.100 4.238 4.340 -0.003 0.000 0.209 185 L C 2.942 179.855 176.870 0.072 0.000 1.083 185 L CA 1.270 56.151 54.840 0.069 0.000 0.752 185 L CB -0.254 41.840 42.059 0.059 0.000 0.899 185 L HN 0.233 nan 8.230 nan 0.000 0.433 186 Q N 0.087 119.935 119.800 0.079 0.000 2.083 186 Q HA -0.100 4.238 4.340 -0.003 0.000 0.198 186 Q C 2.213 178.280 176.000 0.112 0.000 0.969 186 Q CA 1.817 57.678 55.803 0.096 0.000 0.838 186 Q CB -0.245 28.557 28.738 0.107 0.000 0.900 186 Q HN 0.409 nan 8.270 nan 0.000 0.436 187 A N 0.267 123.147 122.820 0.100 0.000 1.908 187 A HA -0.178 4.140 4.320 -0.003 0.000 0.218 187 A C 2.131 179.771 177.584 0.094 0.000 1.181 187 A CA 1.624 53.716 52.037 0.092 0.000 0.627 187 A CB -0.800 18.250 19.000 0.082 0.000 0.818 187 A HN 0.466 nan 8.150 nan 0.000 0.445 188 I N -0.333 120.287 120.570 0.083 0.000 2.179 188 I HA -0.281 3.888 4.170 -0.003 0.000 0.242 188 I C 3.009 179.176 176.117 0.084 0.000 1.088 188 I CA 1.082 62.428 61.300 0.076 0.000 1.357 188 I CB -0.420 37.619 38.000 0.065 0.000 1.051 188 I HN 0.354 nan 8.210 nan 0.000 0.409 189 A N 0.400 123.270 122.820 0.084 0.000 1.883 189 A HA -0.236 4.082 4.320 -0.003 0.000 0.217 189 A C 2.393 180.038 177.584 0.102 0.000 1.186 189 A CA 2.698 54.785 52.037 0.084 0.000 0.624 189 A CB -1.201 17.846 19.000 0.077 0.000 0.822 189 A HN 0.420 nan 8.150 nan 0.000 0.444 190 T N -0.013 114.615 114.554 0.124 0.000 2.857 190 T HA 0.098 4.446 4.350 -0.003 0.000 0.266 190 T C 2.186 176.956 174.700 0.116 0.000 1.048 190 T CA 1.348 63.530 62.100 0.136 0.000 1.139 190 T CB -0.355 68.609 68.868 0.160 0.000 0.874 190 T HN 0.588 nan 8.240 nan 0.000 0.455 191 A N 1.704 124.614 122.820 0.149 0.000 1.929 191 A HA -0.035 4.283 4.320 -0.003 0.000 0.216 191 A C 2.302 180.019 177.584 0.220 0.000 1.176 191 A CA 1.052 53.245 52.037 0.260 0.000 0.628 191 A CB -0.282 18.873 19.000 0.259 0.000 0.816 191 A HN 0.257 nan 8.150 nan 0.000 0.444 192 K N -0.380 120.103 120.400 0.138 0.000 2.097 192 K HA -0.085 4.234 4.320 -0.003 0.000 0.205 192 K C 2.206 178.869 176.600 0.105 0.000 1.050 192 K CA 1.068 57.419 56.287 0.106 0.000 0.938 192 K CB -0.225 32.321 32.500 0.077 0.000 0.718 192 K HN 0.415 nan 8.250 nan 0.000 0.442 193 R N 0.617 121.178 120.500 0.103 0.000 2.091 193 R HA -0.072 4.266 4.340 -0.003 0.000 0.238 193 R C 2.016 178.372 176.300 0.094 0.000 1.136 193 R CA 1.119 57.272 56.100 0.088 0.000 0.959 193 R CB -0.240 30.111 30.300 0.086 0.000 0.856 193 R HN 0.115 nan 8.270 nan 0.000 0.437 194 L N -0.127 121.169 121.223 0.123 0.000 2.645 194 L HA 0.131 4.469 4.340 -0.003 0.000 0.235 194 L C 0.853 177.856 176.870 0.223 0.000 1.150 194 L CA 0.329 55.256 54.840 0.145 0.000 0.911 194 L CB 0.329 42.429 42.059 0.069 0.000 1.077 194 L HN 0.510 nan 8.230 nan 0.000 0.438 195 G N -0.201 108.701 108.800 0.170 0.000 2.137 195 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.237 195 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.237 195 G C 0.345 175.317 174.900 0.119 0.000 1.002 195 G CA 0.078 45.256 45.100 0.130 0.000 0.702 195 G HN 0.511 nan 8.290 nan 0.000 0.515 196 A N -0.900 122.004 122.820 0.139 0.000 2.272 196 A HA 0.796 5.114 4.320 -0.003 0.000 0.275 196 A C 0.521 178.108 177.584 0.004 0.000 1.096 196 A CA 0.133 52.182 52.037 0.021 0.000 0.822 196 A CB 1.123 20.089 19.000 -0.056 0.000 1.088 196 A HN 1.189 nan 8.150 nan 0.000 0.495 197 V N 1.154 121.042 119.914 -0.042 0.000 2.383 197 V HA 0.383 4.502 4.120 -0.003 0.000 0.275 197 V C -0.410 175.654 176.094 -0.050 0.000 1.036 197 V CA -0.343 61.937 62.300 -0.033 0.000 0.889 197 V CB 1.005 32.805 31.823 -0.038 0.000 0.985 197 V HN 0.528 nan 8.190 nan 0.000 0.459 198 V N 6.313 126.210 119.914 -0.027 0.000 2.350 198 V HA 0.448 4.566 4.120 -0.003 0.000 0.285 198 V C 0.089 176.155 176.094 -0.046 0.000 1.014 198 V CA -0.457 61.823 62.300 -0.033 0.000 0.831 198 V CB 1.237 33.062 31.823 0.004 0.000 1.000 198 V HN 0.791 nan 8.190 nan 0.000 0.433 199 M N 3.675 123.222 119.600 -0.088 0.000 2.283 199 M HA 0.837 5.315 4.480 -0.003 0.000 0.314 199 M C 0.109 176.308 176.300 -0.169 0.000 1.153 199 M CA 0.253 55.476 55.300 -0.128 0.000 1.084 199 M CB 1.612 34.110 32.600 -0.171 0.000 1.468 199 M HN 0.868 nan 8.290 nan 0.000 0.474 200 A N 0.237 122.918 122.820 -0.232 0.000 2.608 200 A HA 0.753 5.071 4.320 -0.003 0.000 0.292 200 A C -1.087 176.179 177.584 -0.530 0.000 1.066 200 A CA -0.585 51.280 52.037 -0.286 0.000 0.676 200 A CB 1.498 20.446 19.000 -0.087 0.000 1.277 200 A HN 0.662 nan 8.150 nan 0.000 0.413 201 T N -0.265 113.987 114.554 -0.503 0.000 2.868 201 T HA 0.680 5.028 4.350 -0.003 0.000 0.306 201 T C -2.224 172.382 174.700 -0.157 0.000 1.224 201 T CA -0.236 61.479 62.100 -0.643 0.000 1.012 201 T CB 1.871 70.432 68.868 -0.511 0.000 1.221 201 T HN 0.925 nan 8.240 nan 0.000 0.499 202 D N 0.239 120.673 120.400 0.056 0.000 2.653 202 D HA 0.245 4.884 4.640 -0.003 0.000 0.258 202 D C 1.280 177.769 176.300 0.314 0.000 1.252 202 D CA -0.097 54.048 54.000 0.243 0.000 0.777 202 D CB 1.872 42.845 40.800 0.288 0.000 1.339 202 D HN 0.440 nan 8.370 nan 0.000 0.422 203 V N 0.260 120.304 119.914 0.216 0.000 2.591 203 V HA 0.223 4.341 4.120 -0.003 0.000 0.249 203 V C 0.909 177.061 176.094 0.097 0.000 1.053 203 V CA 0.760 63.136 62.300 0.126 0.000 1.068 203 V CB -0.426 31.349 31.823 -0.079 0.000 0.689 203 V HN 0.311 nan 8.190 nan 0.000 0.462 204 R N 0.829 121.387 120.500 0.097 0.000 2.267 204 R HA 0.558 4.897 4.340 -0.003 0.000 0.319 204 R C 1.275 177.596 176.300 0.034 0.000 1.067 204 R CA 0.405 56.532 56.100 0.045 0.000 0.936 204 R CB 1.214 31.532 30.300 0.031 0.000 1.006 204 R HN 0.451 nan 8.270 nan 0.000 0.452 205 A N 3.283 126.099 122.820 -0.007 0.000 2.066 205 A HA -0.092 4.226 4.320 -0.003 0.000 0.218 205 A C 2.077 179.583 177.584 -0.130 0.000 1.157 205 A CA 1.436 53.432 52.037 -0.069 0.000 0.670 205 A CB -0.181 18.794 19.000 -0.041 0.000 0.804 205 A HN 0.817 nan 8.150 nan 0.000 0.453 206 A N -1.321 121.449 122.820 -0.084 0.000 2.019 206 A HA -0.090 4.228 4.320 -0.003 0.000 0.219 206 A C 2.185 179.707 177.584 -0.104 0.000 1.164 206 A CA 2.054 54.041 52.037 -0.083 0.000 0.644 206 A CB -1.025 17.944 19.000 -0.051 0.000 0.805 206 A HN 0.370 nan 8.150 nan 0.000 0.449 207 T N -1.051 113.442 114.554 -0.102 0.000 3.035 207 T HA -0.053 4.295 4.350 -0.003 0.000 0.268 207 T C 1.885 176.460 174.700 -0.208 0.000 1.109 207 T CA 1.325 63.379 62.100 -0.076 0.000 1.119 207 T CB -0.277 68.618 68.868 0.045 0.000 0.900 207 T HN 0.525 nan 8.240 nan 0.000 0.503 208 K N 0.717 120.836 120.400 -0.468 0.000 2.026 208 K HA -0.112 4.206 4.320 -0.003 0.000 0.208 208 K C 2.240 178.661 176.600 -0.298 0.000 1.048 208 K CA 1.399 57.248 56.287 -0.731 0.000 0.929 208 K CB -0.110 31.919 32.500 -0.785 0.000 0.713 208 K HN 0.432 nan 8.250 nan 0.000 0.439 209 E N 0.526 120.612 120.200 -0.190 0.000 2.153 209 E HA -0.215 4.134 4.350 -0.003 0.000 0.194 209 E C 1.871 178.438 176.600 -0.055 0.000 0.988 209 E CA 1.081 57.422 56.400 -0.098 0.000 0.811 209 E CB 0.189 29.843 29.700 -0.077 0.000 0.746 209 E HN 0.369 nan 8.360 nan 0.000 0.466 210 Q N -0.122 119.649 119.800 -0.049 0.000 2.046 210 Q HA -0.124 4.214 4.340 -0.003 0.000 0.200 210 Q C 2.386 178.398 176.000 0.020 0.000 0.975 210 Q CA 1.501 57.299 55.803 -0.008 0.000 0.836 210 Q CB 0.029 28.769 28.738 0.004 0.000 0.896 210 Q HN 0.215 nan 8.270 nan 0.000 0.428 211 V N 1.414 121.351 119.914 0.039 0.000 2.343 211 V HA -0.248 3.870 4.120 -0.003 0.000 0.247 211 V C 1.853 177.985 176.094 0.063 0.000 1.051 211 V CA 1.987 64.340 62.300 0.088 0.000 1.036 211 V CB -0.455 31.491 31.823 0.205 0.000 0.654 211 V HN 0.338 nan 8.190 nan 0.000 0.451 212 E N 0.419 120.642 120.200 0.039 0.000 2.208 212 E HA -0.139 4.209 4.350 -0.003 0.000 0.193 212 E C 2.299 178.910 176.600 0.020 0.000 0.988 212 E CA 1.244 57.662 56.400 0.029 0.000 0.828 212 E CB -0.121 29.585 29.700 0.011 0.000 0.763 212 E HN 0.778 nan 8.360 nan 0.000 0.478 213 S N 0.298 116.007 115.700 0.014 0.000 2.406 213 S HA -0.050 4.418 4.470 -0.003 0.000 0.228 213 S C 1.879 176.493 174.600 0.022 0.000 1.020 213 S CA 0.478 58.686 58.200 0.013 0.000 0.965 213 S CB -0.183 63.021 63.200 0.007 0.000 0.798 213 S HN 0.174 nan 8.310 nan 0.000 0.488 214 L N 1.019 122.260 121.223 0.030 0.000 2.478 214 L HA 0.284 4.623 4.340 -0.003 0.000 0.223 214 L C 1.812 178.705 176.870 0.038 0.000 1.140 214 L CA 0.550 55.412 54.840 0.037 0.000 0.842 214 L CB -0.426 41.660 42.059 0.046 0.000 0.953 214 L HN 0.645 nan 8.230 nan 0.000 0.452 215 G N -0.492 108.329 108.800 0.035 0.000 2.138 215 G HA2 -0.162 3.797 3.960 -0.003 0.000 0.193 215 G HA3 -0.162 3.797 3.960 -0.003 0.000 0.193 215 G C 0.334 175.254 174.900 0.034 0.000 0.998 215 G CA -0.331 44.789 45.100 0.033 0.000 0.668 215 G HN 0.486 nan 8.290 nan 0.000 0.516 216 G N -0.772 108.053 108.800 0.041 0.000 2.491 216 G HA2 0.610 4.569 3.960 -0.003 0.000 0.327 216 G HA3 0.610 4.569 3.960 -0.003 0.000 0.327 216 G C -0.571 174.360 174.900 0.052 0.000 1.189 216 G CA -0.572 44.552 45.100 0.040 0.000 0.956 216 G HN 0.201 nan 8.290 nan 0.000 0.491 217 K N 0.192 120.615 120.400 0.039 0.000 2.244 217 K HA 0.389 4.707 4.320 -0.003 0.000 0.260 217 K C -1.530 175.115 176.600 0.074 0.000 0.951 217 K CA -0.737 55.583 56.287 0.054 0.000 0.826 217 K CB 1.765 34.275 32.500 0.015 0.000 1.108 217 K HN 0.315 nan 8.250 nan 0.000 0.433 218 F N 3.642 123.572 119.950 -0.034 0.000 2.379 218 F HA 0.399 4.925 4.527 -0.001 0.000 0.332 218 F C 0.231 176.004 175.800 -0.045 0.000 1.096 218 F CA -0.665 57.312 58.000 -0.038 0.000 1.105 218 F CB 0.709 39.696 39.000 -0.021 0.000 1.189 218 F HN 0.371 nan 8.300 nan 0.000 0.515 219 I N 4.833 124.980 120.570 -0.705 0.000 2.337 219 I HA 0.172 4.340 4.170 -0.003 0.000 0.285 219 I C -0.365 175.533 176.117 -0.364 0.000 1.041 219 I CA -0.322 60.716 61.300 -0.438 0.000 1.199 219 I CB 0.808 38.544 38.000 -0.440 0.000 1.370 219 I HN 0.528 nan 8.210 nan 0.000 0.470 220 T N 5.064 119.619 114.554 0.002 0.000 2.907 220 T HA 0.173 4.522 4.350 -0.003 0.000 0.298 220 T C 0.620 175.332 174.700 0.020 0.000 1.017 220 T CA -0.360 61.824 62.100 0.140 0.000 1.118 220 T CB 2.647 71.615 68.868 0.166 0.000 0.948 220 T HN 0.454 nan 8.240 nan 0.000 0.531 221 V N 0.468 120.409 119.914 0.045 0.000 3.161 221 V HA 0.327 4.445 4.120 -0.003 0.000 0.221 221 V C -0.571 175.517 176.094 -0.011 0.000 1.296 221 V CA 0.238 62.501 62.300 -0.062 0.000 1.306 221 V CB 0.913 32.594 31.823 -0.237 0.000 1.171 221 V HN 0.810 nan 8.190 nan 0.000 0.513 222 D N 0.425 120.901 120.400 0.127 0.000 2.468 222 D HA 0.226 4.864 4.640 -0.003 0.000 0.272 222 D C 0.351 176.758 176.300 0.179 0.000 1.221 222 D CA -0.097 54.009 54.000 0.177 0.000 0.860 222 D CB 0.986 41.990 40.800 0.339 0.000 1.190 222 D HN 0.303 nan 8.370 nan 0.000 0.509 223 D N 1.023 121.494 120.400 0.118 0.000 2.158 223 D HA -0.185 4.453 4.640 -0.003 0.000 0.197 223 D C 1.434 177.779 176.300 0.075 0.000 0.995 223 D CA 1.272 55.328 54.000 0.094 0.000 0.846 223 D CB 0.696 41.535 40.800 0.064 0.000 0.941 223 D HN 0.396 nan 8.370 nan 0.000 0.456 224 E N -0.148 120.096 120.200 0.073 0.000 2.033 224 E HA 0.015 4.363 4.350 -0.003 0.000 0.189 224 E C 1.976 178.611 176.600 0.058 0.000 0.979 224 E CA 0.976 57.408 56.400 0.055 0.000 0.802 224 E CB -0.494 29.235 29.700 0.048 0.000 0.763 224 E HN 0.278 nan 8.360 nan 0.000 0.449 225 A N 0.530 123.403 122.820 0.089 0.000 2.235 225 A HA 0.049 4.367 4.320 -0.003 0.000 0.208 225 A C 2.001 179.605 177.584 0.034 0.000 1.172 225 A CA 0.411 52.490 52.037 0.071 0.000 0.786 225 A CB -0.391 18.680 19.000 0.118 0.000 0.804 225 A HN 0.114 nan 8.150 nan 0.000 0.479 226 M N -1.426 118.220 119.600 0.077 0.000 2.447 226 M HA -0.006 4.473 4.480 -0.003 0.000 0.264 226 M C 1.660 177.964 176.300 0.007 0.000 1.095 226 M CA 0.980 56.309 55.300 0.049 0.000 1.125 226 M CB -0.012 32.672 32.600 0.141 0.000 1.389 226 M HN 0.201 nan 8.290 nan 0.000 0.459 227 K N -0.201 120.204 120.400 0.008 0.000 2.365 227 K HA -0.005 4.313 4.320 -0.003 0.000 0.199 227 K C 0.901 177.487 176.600 -0.024 0.000 1.045 227 K CA 0.913 57.194 56.287 -0.010 0.000 0.962 227 K CB 0.096 32.593 32.500 -0.005 0.000 0.759 227 K HN 0.165 nan 8.250 nan 0.000 0.469 228 T N -0.459 114.078 114.554 -0.028 0.000 3.264 228 T HA 0.308 4.656 4.350 -0.003 0.000 0.257 228 T C 0.650 175.312 174.700 -0.062 0.000 0.976 228 T CA 0.075 62.152 62.100 -0.038 0.000 0.908 228 T CB 0.769 69.621 68.868 -0.027 0.000 1.082 228 T HN 0.117 nan 8.240 nan 0.000 0.567 229 A N 0.448 123.225 122.820 -0.073 0.000 2.508 229 A HA 0.349 4.667 4.320 -0.003 0.000 0.250 229 A C 0.548 178.084 177.584 -0.080 0.000 1.208 229 A CA -0.238 51.740 52.037 -0.099 0.000 0.960 229 A CB 0.533 19.444 19.000 -0.149 0.000 1.099 229 A HN 0.365 nan 8.150 nan 0.000 0.542 230 E N 1.282 121.437 120.200 -0.075 0.000 2.204 230 E HA 0.431 4.779 4.350 -0.003 0.000 0.276 230 E C -0.124 176.397 176.600 -0.131 0.000 0.974 230 E CA -0.055 56.289 56.400 -0.093 0.000 0.815 230 E CB 1.437 31.091 29.700 -0.078 0.000 1.119 230 E HN 0.442 nan 8.360 nan 0.000 0.393 231 T N -0.507 113.914 114.554 -0.221 0.000 2.880 231 T HA 0.477 4.825 4.350 -0.003 0.000 0.279 231 T C 1.219 175.738 174.700 -0.302 0.000 0.990 231 T CA -0.053 61.867 62.100 -0.299 0.000 0.938 231 T CB 1.317 69.868 68.868 -0.528 0.000 1.206 231 T HN 0.404 nan 8.240 nan 0.000 0.573 232 A N 0.300 122.955 122.820 -0.274 0.000 1.877 232 A HA 0.175 4.494 4.320 -0.003 0.000 0.216 232 A C 2.401 179.862 177.584 -0.206 0.000 1.186 232 A CA 1.769 53.696 52.037 -0.184 0.000 0.620 232 A CB -1.695 17.238 19.000 -0.111 0.000 0.822 232 A HN 1.092 nan 8.150 nan 0.000 0.443 233 G N -2.296 106.299 108.800 -0.341 0.000 2.534 233 G HA2 0.316 4.274 3.960 -0.003 0.000 0.217 233 G HA3 0.316 4.274 3.960 -0.003 0.000 0.217 233 G C 1.194 175.991 174.900 -0.172 0.000 1.128 233 G CA 0.845 45.830 45.100 -0.193 0.000 0.784 233 G HN 1.741 nan 8.290 nan 0.000 0.542 234 G N -1.520 107.092 108.800 -0.313 0.000 2.179 234 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.220 234 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.220 234 G C 0.310 175.159 174.900 -0.086 0.000 0.990 234 G CA 0.221 45.232 45.100 -0.149 0.000 0.646 234 G HN 0.944 nan 8.290 nan 0.000 0.517 235 Y N 0.001 120.300 120.300 -0.002 0.000 2.326 235 Y HA 0.833 5.381 4.550 -0.003 0.000 0.324 235 Y C 0.685 176.583 175.900 -0.004 0.000 1.291 235 Y CA -1.351 56.750 58.100 0.001 0.000 1.348 235 Y CB 0.347 38.808 38.460 0.002 0.000 1.294 235 Y HN 0.599 nan 8.280 nan 0.000 0.525 236 A N 2.007 124.955 122.820 0.214 0.000 2.287 236 A HA 0.545 4.864 4.320 -0.003 0.000 0.273 236 A C -0.130 177.533 177.584 0.132 0.000 1.091 236 A CA -0.737 51.363 52.037 0.105 0.000 0.817 236 A CB 0.275 19.320 19.000 0.075 0.000 1.069 236 A HN 0.884 nan 8.150 nan 0.000 0.492 237 K N 0.368 120.793 120.400 0.042 0.000 2.316 237 K HA 0.547 4.865 4.320 -0.003 0.000 0.234 237 K C -0.812 175.787 176.600 -0.003 0.000 1.054 237 K CA -0.797 55.512 56.287 0.035 0.000 0.879 237 K CB 0.977 33.479 32.500 0.005 0.000 1.252 237 K HN 0.610 nan 8.250 nan 0.000 0.471 238 E N 0.601 120.800 120.200 -0.002 0.000 2.373 238 E HA 0.055 4.403 4.350 -0.003 0.000 0.267 238 E C 0.239 176.811 176.600 -0.047 0.000 1.032 238 E CA -0.156 56.237 56.400 -0.011 0.000 0.889 238 E CB 0.726 30.429 29.700 0.005 0.000 0.984 238 E HN 0.467 nan 8.360 nan 0.000 0.425 239 M N 0.923 120.491 119.600 -0.052 0.000 2.421 239 M HA 0.160 4.638 4.480 -0.003 0.000 0.258 239 M C 0.844 177.157 176.300 0.021 0.000 1.122 239 M CA 0.392 55.631 55.300 -0.102 0.000 1.078 239 M CB -0.216 32.231 32.600 -0.254 0.000 1.380 239 M HN 0.763 nan 8.290 nan 0.000 0.499 240 G N 1.450 110.279 108.800 0.049 0.000 2.760 240 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.246 240 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.246 240 G C 0.217 175.177 174.900 0.099 0.000 1.359 240 G CA 0.226 45.365 45.100 0.065 0.000 0.861 240 G HN 0.328 nan 8.290 nan 0.000 0.541 241 E N -0.538 119.708 120.200 0.076 0.000 2.170 241 E HA 0.051 4.399 4.350 -0.003 0.000 0.191 241 E C 2.174 178.820 176.600 0.077 0.000 0.981 241 E CA 1.753 58.193 56.400 0.067 0.000 0.830 241 E CB -0.125 29.599 29.700 0.040 0.000 0.775 241 E HN 0.589 nan 8.360 nan 0.000 0.470 242 E N -0.369 119.883 120.200 0.086 0.000 2.049 242 E HA -0.220 4.128 4.350 -0.003 0.000 0.198 242 E C 1.727 178.391 176.600 0.108 0.000 1.007 242 E CA 1.729 58.179 56.400 0.084 0.000 0.809 242 E CB -0.520 29.234 29.700 0.090 0.000 0.749 242 E HN 0.395 nan 8.360 nan 0.000 0.450 243 F N 0.762 120.721 119.950 0.016 0.000 2.186 243 F HA -0.003 4.522 4.527 -0.003 0.000 0.299 243 F C 2.397 178.210 175.800 0.021 0.000 1.090 243 F CA 1.421 59.434 58.000 0.020 0.000 1.307 243 F CB -0.057 38.958 39.000 0.025 0.000 1.019 243 F HN -0.071 nan 8.300 nan 0.000 0.489 244 R N 0.577 121.190 120.500 0.188 0.000 2.152 244 R HA -0.150 4.189 4.340 -0.003 0.000 0.232 244 R C 1.894 178.183 176.300 -0.019 0.000 1.117 244 R CA 1.495 57.653 56.100 0.097 0.000 0.981 244 R CB -0.097 30.267 30.300 0.106 0.000 0.870 244 R HN 0.287 nan 8.270 nan 0.000 0.451 245 K N -0.403 119.978 120.400 -0.032 0.000 2.211 245 K HA 0.005 4.324 4.320 -0.003 0.000 0.201 245 K C 1.895 178.437 176.600 -0.097 0.000 1.052 245 K CA 0.690 56.947 56.287 -0.050 0.000 0.973 245 K CB 0.247 32.733 32.500 -0.024 0.000 0.766 245 K HN 0.035 nan 8.250 nan 0.000 0.466 246 K N 0.836 121.142 120.400 -0.156 0.000 2.217 246 K HA -0.135 4.183 4.320 -0.003 0.000 0.202 246 K C 2.151 178.581 176.600 -0.284 0.000 1.051 246 K CA 0.996 57.159 56.287 -0.207 0.000 0.952 246 K CB 0.188 32.551 32.500 -0.228 0.000 0.736 246 K HN 0.145 nan 8.250 nan 0.000 0.453 247 Q N 0.232 119.804 119.800 -0.381 0.000 2.033 247 Q HA -0.047 4.291 4.340 -0.003 0.000 0.196 247 Q C 1.997 177.926 176.000 -0.118 0.000 0.970 247 Q CA 1.116 56.732 55.803 -0.312 0.000 0.828 247 Q CB -0.056 28.481 28.738 -0.335 0.000 0.895 247 Q HN 0.277 nan 8.270 nan 0.000 0.440 248 A N 0.801 123.577 122.820 -0.074 0.000 2.024 248 A HA -0.240 4.078 4.320 -0.003 0.000 0.220 248 A C 1.811 179.376 177.584 -0.032 0.000 1.164 248 A CA 1.754 53.778 52.037 -0.023 0.000 0.643 248 A CB -0.512 18.473 19.000 -0.026 0.000 0.806 248 A HN 0.629 nan 8.150 nan 0.000 0.451 249 E N -0.570 119.594 120.200 -0.060 0.000 2.102 249 E HA 0.079 4.428 4.350 -0.003 0.000 0.190 249 E C 2.094 178.659 176.600 -0.059 0.000 0.971 249 E CA 0.660 57.027 56.400 -0.054 0.000 0.821 249 E CB -0.176 29.489 29.700 -0.058 0.000 0.777 249 E HN 0.500 nan 8.360 nan 0.000 0.460 250 A N 0.693 123.462 122.820 -0.084 0.000 1.969 250 A HA -0.079 4.239 4.320 -0.003 0.000 0.218 250 A C 2.228 179.759 177.584 -0.088 0.000 1.169 250 A CA 1.099 53.082 52.037 -0.089 0.000 0.635 250 A CB -0.372 18.557 19.000 -0.119 0.000 0.810 250 A HN 0.275 nan 8.150 nan 0.000 0.445 251 V N -0.796 119.072 119.914 -0.075 0.000 3.129 251 V HA -0.020 4.098 4.120 -0.003 0.000 0.259 251 V C 2.139 178.216 176.094 -0.028 0.000 1.116 251 V CA 1.225 63.482 62.300 -0.072 0.000 1.127 251 V CB -0.113 31.699 31.823 -0.018 0.000 0.742 251 V HN 0.523 nan 8.190 nan 0.000 0.474 252 L N 0.247 121.460 121.223 -0.016 0.000 2.131 252 L HA -0.145 4.193 4.340 -0.003 0.000 0.210 252 L C 2.359 179.216 176.870 -0.022 0.000 1.092 252 L CA 1.957 56.792 54.840 -0.009 0.000 0.759 252 L CB -0.434 41.616 42.059 -0.016 0.000 0.903 252 L HN 0.256 nan 8.230 nan 0.000 0.435 253 K N -0.753 119.626 120.400 -0.035 0.000 2.063 253 K HA -0.154 4.164 4.320 -0.003 0.000 0.208 253 K C 1.913 178.489 176.600 -0.040 0.000 1.048 253 K CA 1.496 57.761 56.287 -0.036 0.000 0.928 253 K CB -0.089 32.386 32.500 -0.042 0.000 0.713 253 K HN 0.266 nan 8.250 nan 0.000 0.442 254 E N 0.319 120.487 120.200 -0.054 0.000 2.250 254 E HA -0.049 4.300 4.350 -0.003 0.000 0.192 254 E C 1.900 178.471 176.600 -0.049 0.000 0.986 254 E CA 0.362 56.724 56.400 -0.064 0.000 0.849 254 E CB 0.039 29.678 29.700 -0.101 0.000 0.797 254 E HN 0.127 nan 8.360 nan 0.000 0.482 255 L N 1.287 122.495 121.223 -0.024 0.000 2.201 255 L HA -0.112 4.227 4.340 -0.003 0.000 0.212 255 L C 2.280 179.148 176.870 -0.004 0.000 1.105 255 L CA 0.987 55.834 54.840 0.011 0.000 0.775 255 L CB -0.218 41.880 42.059 0.065 0.000 0.913 255 L HN 0.021 nan 8.230 nan 0.000 0.440 256 V N -4.248 115.659 119.914 -0.012 0.000 3.217 256 V HA -0.068 4.051 4.120 -0.003 0.000 0.264 256 V C 1.904 177.989 176.094 -0.015 0.000 1.135 256 V CA 1.158 63.451 62.300 -0.012 0.000 1.142 256 V CB -0.866 30.950 31.823 -0.012 0.000 0.754 256 V HN 0.423 nan 8.190 nan 0.000 0.484 257 K N 0.360 120.746 120.400 -0.024 0.000 2.361 257 K HA 0.203 4.522 4.320 -0.003 0.000 0.194 257 K C 0.600 177.175 176.600 -0.041 0.000 1.032 257 K CA 0.160 56.431 56.287 -0.027 0.000 1.048 257 K CB 0.267 32.747 32.500 -0.033 0.000 0.842 257 K HN 0.438 nan 8.250 nan 0.000 0.526 258 T N 2.015 116.540 114.554 -0.048 0.000 2.884 258 T HA 0.042 4.391 4.350 -0.003 0.000 0.298 258 T C 0.402 175.041 174.700 -0.102 0.000 0.998 258 T CA -0.072 61.983 62.100 -0.077 0.000 1.124 258 T CB 1.103 69.939 68.868 -0.053 0.000 0.931 258 T HN 0.053 nan 8.240 nan 0.000 0.531 259 D N 1.164 121.450 120.400 -0.191 0.000 2.566 259 D HA 0.133 4.772 4.640 -0.003 0.000 0.253 259 D C 0.463 176.481 176.300 -0.470 0.000 0.992 259 D CA 0.590 54.389 54.000 -0.335 0.000 0.940 259 D CB 0.422 40.944 40.800 -0.464 0.000 1.095 259 D HN 0.313 nan 8.370 nan 0.000 0.480 260 I N 1.167 121.476 120.570 -0.435 0.000 2.378 260 I HA 0.504 4.673 4.170 -0.003 0.000 0.291 260 I C -0.351 175.695 176.117 -0.117 0.000 0.992 260 I CA -1.113 60.011 61.300 -0.293 0.000 1.154 260 I CB 1.254 39.094 38.000 -0.266 0.000 1.315 260 I HN -0.198 nan 8.210 nan 0.000 0.448 261 A N 7.977 130.779 122.820 -0.031 0.000 2.323 261 A HA 0.750 5.068 4.320 -0.003 0.000 0.305 261 A C -0.539 177.106 177.584 0.103 0.000 1.275 261 A CA -0.424 51.662 52.037 0.082 0.000 0.804 261 A CB 0.511 19.590 19.000 0.133 0.000 1.152 261 A HN 0.634 nan 8.150 nan 0.000 0.487 262 I N 3.023 123.673 120.570 0.134 0.000 2.321 262 I HA 0.353 4.521 4.170 -0.003 0.000 0.291 262 I C 0.354 176.583 176.117 0.187 0.000 0.998 262 I CA -0.157 61.216 61.300 0.122 0.000 1.227 262 I CB 2.003 40.060 38.000 0.096 0.000 1.368 262 I HN 0.677 nan 8.210 nan 0.000 0.466 263 T N 0.481 115.108 114.554 0.122 0.000 2.786 263 T HA 0.371 4.719 4.350 -0.003 0.000 0.283 263 T C 0.410 175.159 174.700 0.082 0.000 0.992 263 T CA -0.525 61.642 62.100 0.112 0.000 0.954 263 T CB 1.483 70.322 68.868 -0.048 0.000 0.934 263 T HN 0.711 nan 8.240 nan 0.000 0.440 264 T N -0.550 114.069 114.554 0.107 0.000 3.043 264 T HA 0.521 4.869 4.350 -0.003 0.000 0.272 264 T C 0.818 175.565 174.700 0.078 0.000 0.990 264 T CA 0.023 62.174 62.100 0.085 0.000 0.897 264 T CB -0.050 68.872 68.868 0.091 0.000 1.111 264 T HN 0.978 nan 8.240 nan 0.000 0.529 265 A N 1.656 124.526 122.820 0.083 0.000 2.477 265 A HA 0.648 4.967 4.320 -0.003 0.000 0.246 265 A C -0.565 177.052 177.584 0.055 0.000 1.078 265 A CA -0.126 51.959 52.037 0.081 0.000 0.770 265 A CB 0.024 19.081 19.000 0.095 0.000 1.011 265 A HN 0.465 nan 8.150 nan 0.000 0.494 266 L N 2.165 123.421 121.223 0.055 0.000 2.445 266 L HA 0.577 4.915 4.340 -0.003 0.000 0.262 266 L C -0.679 176.213 176.870 0.038 0.000 0.974 266 L CA 0.042 54.903 54.840 0.036 0.000 0.822 266 L CB 2.035 44.111 42.059 0.028 0.000 1.339 266 L HN 0.642 nan 8.230 nan 0.000 0.409 267 I N 4.451 125.032 120.570 0.019 0.000 2.466 267 I HA 0.323 4.491 4.170 -0.003 0.000 0.279 267 I C -2.182 173.919 176.117 -0.028 0.000 1.033 267 I CA -1.688 59.624 61.300 0.020 0.000 1.123 267 I CB 1.891 39.910 38.000 0.030 0.000 1.237 267 I HN 0.366 nan 8.210 nan 0.000 0.460 268 P HA 0.046 nan 4.420 nan 0.000 0.260 268 P C 0.916 178.152 177.300 -0.108 0.000 1.172 268 P CA 1.001 63.990 63.100 -0.185 0.000 0.760 268 P CB 0.658 32.068 31.700 -0.484 0.000 0.773 269 G N 2.933 111.688 108.800 -0.076 0.000 3.586 269 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.212 269 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.212 269 G C 0.127 175.014 174.900 -0.022 0.000 1.411 269 G CA -0.264 44.812 45.100 -0.040 0.000 0.898 269 G HN 0.527 nan 8.290 nan 0.000 0.575 270 K N 2.066 122.458 120.400 -0.013 0.000 2.120 270 K HA 0.488 4.807 4.320 -0.003 0.000 0.245 270 K C -2.113 174.483 176.600 -0.005 0.000 1.024 270 K CA -1.260 55.025 56.287 -0.004 0.000 0.906 270 K CB 0.383 32.886 32.500 0.005 0.000 1.051 270 K HN 0.244 nan 8.250 nan 0.000 0.491 271 P HA 0.051 nan 4.420 nan 0.000 0.274 271 P C -1.000 176.301 177.300 0.002 0.000 1.260 271 P CA -0.317 62.782 63.100 -0.002 0.000 0.793 271 P CB 0.331 32.029 31.700 -0.002 0.000 1.048 272 A N 1.849 124.669 122.820 0.001 0.000 2.450 272 A HA 0.396 4.715 4.320 -0.003 0.000 0.255 272 A C -1.980 175.606 177.584 0.004 0.000 1.096 272 A CA -1.049 50.991 52.037 0.005 0.000 0.778 272 A CB -1.116 17.885 19.000 0.001 0.000 1.031 272 A HN 0.402 nan 8.150 nan 0.000 0.494 273 P HA 0.182 nan 4.420 nan 0.000 0.275 273 P C -0.486 176.811 177.300 -0.004 0.000 1.227 273 P CA -0.129 62.982 63.100 0.018 0.000 0.781 273 P CB 0.840 32.566 31.700 0.043 0.000 0.906 274 V N 4.972 124.880 119.914 -0.010 0.000 2.415 274 V HA 0.014 4.132 4.120 -0.003 0.000 0.267 274 V C 1.639 177.700 176.094 -0.055 0.000 1.042 274 V CA 0.436 62.710 62.300 -0.043 0.000 1.000 274 V CB -0.085 31.717 31.823 -0.036 0.000 1.015 274 V HN 0.466 nan 8.190 nan 0.000 0.478 275 L N 5.516 126.657 121.223 -0.136 0.000 2.500 275 L HA 0.429 4.767 4.340 -0.003 0.000 0.219 275 L C 0.316 176.994 176.870 -0.320 0.000 1.057 275 L CA 0.516 55.233 54.840 -0.206 0.000 0.854 275 L CB 0.223 42.077 42.059 -0.342 0.000 1.078 275 L HN 0.416 nan 8.230 nan 0.000 0.480 276 I N 0.458 120.824 120.570 -0.340 0.000 2.418 276 I HA 0.278 4.446 4.170 -0.003 0.000 0.287 276 I C 0.025 176.045 176.117 -0.162 0.000 1.008 276 I CA -0.416 60.723 61.300 -0.269 0.000 1.104 276 I CB 1.864 39.665 38.000 -0.331 0.000 1.264 276 I HN 0.002 nan 8.210 nan 0.000 0.438 277 T N -0.089 114.395 114.554 -0.118 0.000 2.897 277 T HA 0.280 4.628 4.350 -0.003 0.000 0.278 277 T C 0.864 175.501 174.700 -0.105 0.000 0.981 277 T CA -0.623 61.422 62.100 -0.092 0.000 0.973 277 T CB 2.003 70.829 68.868 -0.070 0.000 1.092 277 T HN 0.691 nan 8.240 nan 0.000 0.543 278 E N -0.059 120.082 120.200 -0.098 0.000 2.153 278 E HA -0.201 4.147 4.350 -0.003 0.000 0.194 278 E C 1.917 178.397 176.600 -0.200 0.000 0.988 278 E CA 1.103 57.416 56.400 -0.144 0.000 0.811 278 E CB -0.017 29.629 29.700 -0.090 0.000 0.746 278 E HN 0.826 nan 8.360 nan 0.000 0.466 279 E N -0.186 119.937 120.200 -0.130 0.000 2.153 279 E HA -0.184 4.164 4.350 -0.003 0.000 0.194 279 E C 1.957 178.489 176.600 -0.114 0.000 0.988 279 E CA 0.912 57.243 56.400 -0.115 0.000 0.811 279 E CB 0.053 29.712 29.700 -0.069 0.000 0.746 279 E HN 0.363 nan 8.360 nan 0.000 0.466 280 M N 0.122 119.658 119.600 -0.106 0.000 2.288 280 M HA -0.099 4.380 4.480 -0.003 0.000 0.266 280 M C 2.401 178.644 176.300 -0.095 0.000 1.072 280 M CA 0.805 56.055 55.300 -0.084 0.000 1.132 280 M CB 0.138 32.694 32.600 -0.072 0.000 1.386 280 M HN 0.161 nan 8.290 nan 0.000 0.432 281 V N -1.727 118.104 119.914 -0.138 0.000 2.809 281 V HA -0.116 4.003 4.120 -0.003 0.000 0.256 281 V C 1.967 177.976 176.094 -0.141 0.000 1.080 281 V CA 1.964 64.186 62.300 -0.129 0.000 1.102 281 V CB -1.557 30.188 31.823 -0.131 0.000 0.705 281 V HN 0.485 nan 8.190 nan 0.000 0.475 282 T N -0.748 113.676 114.554 -0.215 0.000 2.881 282 T HA -0.063 4.285 4.350 -0.003 0.000 0.270 282 T C 1.701 176.372 174.700 -0.049 0.000 1.068 282 T CA 1.254 63.268 62.100 -0.143 0.000 1.131 282 T CB -0.398 68.380 68.868 -0.151 0.000 0.871 282 T HN 0.460 nan 8.240 nan 0.000 0.479 283 K N 0.552 120.922 120.400 -0.051 0.000 2.400 283 K HA 0.317 4.635 4.320 -0.003 0.000 0.194 283 K C 0.793 177.385 176.600 -0.014 0.000 1.033 283 K CA 0.083 56.355 56.287 -0.026 0.000 1.021 283 K CB -0.212 32.271 32.500 -0.028 0.000 0.808 283 K HN 0.477 nan 8.250 nan 0.000 0.505 284 M N 1.255 120.846 119.600 -0.015 0.000 2.250 284 M HA 0.104 4.582 4.480 -0.003 0.000 0.344 284 M C 0.168 176.474 176.300 0.011 0.000 1.150 284 M CA -0.047 55.251 55.300 -0.004 0.000 1.147 284 M CB 0.635 33.230 32.600 -0.008 0.000 1.498 284 M HN -0.220 nan 8.290 nan 0.000 0.461 285 K N 2.847 123.256 120.400 0.014 0.000 2.436 285 K HA 0.119 4.438 4.320 -0.003 0.000 0.275 285 K C -2.247 174.380 176.600 0.044 0.000 0.999 285 K CA -0.972 55.332 56.287 0.029 0.000 0.980 285 K CB -0.142 32.379 32.500 0.034 0.000 0.919 285 K HN 0.302 nan 8.250 nan 0.000 0.484 286 P HA 0.034 nan 4.420 nan 0.000 0.276 286 P C 0.377 177.724 177.300 0.079 0.000 1.230 286 P CA 0.158 63.293 63.100 0.057 0.000 0.776 286 P CB 1.105 32.831 31.700 0.044 0.000 0.888 287 G N 1.478 110.335 108.800 0.096 0.000 2.179 287 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.220 287 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.220 287 G C 0.307 175.346 174.900 0.231 0.000 0.990 287 G CA -0.123 45.071 45.100 0.156 0.000 0.646 287 G HN 0.591 nan 8.290 nan 0.000 0.517 288 S N -0.615 115.156 115.700 0.118 0.000 2.603 288 S HA 0.633 5.101 4.470 -0.003 0.000 0.268 288 S C 0.403 175.006 174.600 0.005 0.000 1.317 288 S CA -0.003 58.208 58.200 0.018 0.000 1.012 288 S CB 2.103 65.294 63.200 -0.015 0.000 0.926 288 S HN 0.813 nan 8.310 nan 0.000 0.539 289 V N 2.440 122.302 119.914 -0.086 0.000 2.680 289 V HA 0.545 4.663 4.120 -0.003 0.000 0.309 289 V C -0.541 175.529 176.094 -0.040 0.000 1.052 289 V CA -0.628 61.652 62.300 -0.034 0.000 0.908 289 V CB 1.624 33.436 31.823 -0.018 0.000 1.001 289 V HN 0.724 nan 8.190 nan 0.000 0.431 290 I N 4.727 125.291 120.570 -0.009 0.000 2.418 290 I HA 0.440 4.609 4.170 -0.003 0.000 0.287 290 I C -0.996 175.125 176.117 0.006 0.000 1.008 290 I CA -0.481 60.814 61.300 -0.008 0.000 1.104 290 I CB 1.834 39.818 38.000 -0.026 0.000 1.264 290 I HN 0.335 nan 8.210 nan 0.000 0.438 291 I N 4.918 125.502 120.570 0.023 0.000 2.312 291 I HA 0.248 4.416 4.170 -0.003 0.000 0.290 291 I C -0.340 175.793 176.117 0.027 0.000 1.008 291 I CA -0.234 61.089 61.300 0.037 0.000 1.226 291 I CB 1.053 39.089 38.000 0.059 0.000 1.371 291 I HN 0.499 nan 8.210 nan 0.000 0.468 292 D N 6.812 127.220 120.400 0.014 0.000 2.472 292 D HA 0.325 4.963 4.640 -0.003 0.000 0.234 292 D C 0.875 177.187 176.300 0.020 0.000 1.088 292 D CA -0.303 53.698 54.000 0.002 0.000 0.882 292 D CB 0.935 41.721 40.800 -0.023 0.000 1.037 292 D HN 0.396 nan 8.370 nan 0.000 0.520 293 L N 2.004 123.247 121.223 0.033 0.000 2.395 293 L HA 0.116 4.454 4.340 -0.003 0.000 0.218 293 L C 1.894 178.783 176.870 0.032 0.000 1.130 293 L CA 0.456 55.321 54.840 0.041 0.000 0.826 293 L CB -0.012 42.078 42.059 0.052 0.000 0.941 293 L HN 0.366 nan 8.230 nan 0.000 0.451 294 A N -0.693 122.140 122.820 0.022 0.000 2.370 294 A HA 0.095 4.414 4.320 -0.003 0.000 0.238 294 A C 1.995 179.582 177.584 0.004 0.000 1.289 294 A CA 0.112 52.158 52.037 0.015 0.000 0.885 294 A CB -0.254 18.754 19.000 0.013 0.000 0.961 294 A HN 0.141 nan 8.150 nan 0.000 0.499 295 V N -0.015 119.900 119.914 0.003 0.000 2.490 295 V HA -0.212 3.906 4.120 -0.003 0.000 0.250 295 V C 1.997 178.087 176.094 -0.006 0.000 1.061 295 V CA 2.499 64.795 62.300 -0.006 0.000 1.064 295 V CB -0.346 31.471 31.823 -0.009 0.000 0.670 295 V HN 0.742 nan 8.190 nan 0.000 0.461 296 E N -0.018 120.182 120.200 -0.000 0.000 2.478 296 E HA 0.053 4.401 4.350 -0.003 0.000 0.198 296 E C 1.344 177.942 176.600 -0.003 0.000 1.046 296 E CA 0.710 57.107 56.400 -0.004 0.000 0.870 296 E CB -0.084 29.613 29.700 -0.004 0.000 0.818 296 E HN 0.627 nan 8.360 nan 0.000 0.527 297 A N -0.233 122.586 122.820 -0.001 0.000 2.827 297 A HA 0.528 4.846 4.320 -0.003 0.000 0.300 297 A C 1.141 178.722 177.584 -0.005 0.000 1.237 297 A CA 0.324 52.360 52.037 -0.002 0.000 0.964 297 A CB -0.079 18.922 19.000 0.002 0.000 1.143 297 A HN 0.241 nan 8.150 nan 0.000 0.554 298 G N -0.851 107.944 108.800 -0.008 0.000 2.420 298 G HA2 0.262 4.221 3.960 -0.003 0.000 0.221 298 G HA3 0.262 4.221 3.960 -0.003 0.000 0.221 298 G C 1.407 176.298 174.900 -0.016 0.000 1.117 298 G CA 0.511 45.605 45.100 -0.011 0.000 0.657 298 G HN 2.639 nan 8.290 nan 0.000 0.512 299 G N -0.720 108.070 108.800 -0.016 0.000 2.697 299 G HA2 0.151 4.109 3.960 -0.003 0.000 0.686 299 G HA3 0.151 4.109 3.960 -0.003 0.000 0.686 299 G C 0.013 174.890 174.900 -0.037 0.000 1.179 299 G CA 0.445 45.530 45.100 -0.025 0.000 0.765 299 G HN 1.126 nan 8.290 nan 0.000 0.649 300 N N -1.033 117.635 118.700 -0.054 0.000 2.463 300 N HA 0.205 4.943 4.740 -0.003 0.000 0.181 300 N C 0.540 175.972 175.510 -0.129 0.000 1.078 300 N CA 0.958 53.953 53.050 -0.090 0.000 0.902 300 N CB 0.593 39.012 38.487 -0.114 0.000 0.970 300 N HN 0.649 nan 8.380 nan 0.000 0.451 301 C N 1.215 120.453 119.300 -0.103 0.000 2.364 301 C HA 0.382 4.840 4.460 -0.003 0.000 0.324 301 C C -1.531 173.422 174.990 -0.063 0.000 1.234 301 C CA -1.978 56.980 59.018 -0.100 0.000 1.417 301 C CB 1.242 28.918 27.740 -0.107 0.000 2.101 301 C HN 0.243 nan 8.230 nan 0.000 0.466 302 P HA -0.046 nan 4.420 nan 0.000 0.226 302 P C 1.331 178.615 177.300 -0.026 0.000 1.153 302 P CA 1.128 64.207 63.100 -0.035 0.000 0.777 302 P CB 0.170 31.852 31.700 -0.031 0.000 0.794 303 L N -0.105 121.102 121.223 -0.026 0.000 2.201 303 L HA -0.051 4.287 4.340 -0.003 0.000 0.212 303 L C 1.287 178.148 176.870 -0.015 0.000 1.105 303 L CA 0.572 55.407 54.840 -0.010 0.000 0.775 303 L CB -0.871 41.190 42.059 0.003 0.000 0.913 303 L HN -0.012 nan 8.230 nan 0.000 0.440 304 S N 0.046 115.730 115.700 -0.026 0.000 2.562 304 S HA 0.233 4.701 4.470 -0.003 0.000 0.281 304 S C -0.219 174.365 174.600 -0.028 0.000 1.333 304 S CA -0.547 57.635 58.200 -0.030 0.000 1.052 304 S CB 1.096 64.274 63.200 -0.036 0.000 0.884 304 S HN 0.145 nan 8.310 nan 0.000 0.506 305 E N 2.045 122.225 120.200 -0.033 0.000 2.199 305 E HA 0.372 4.720 4.350 -0.003 0.000 0.265 305 E C -2.774 173.804 176.600 -0.037 0.000 0.882 305 E CA -2.544 53.838 56.400 -0.030 0.000 0.759 305 E CB 1.447 31.131 29.700 -0.027 0.000 1.148 305 E HN 0.369 nan 8.360 nan 0.000 0.412 306 P HA -0.052 nan 4.420 nan 0.000 0.260 306 P C 0.586 177.870 177.300 -0.027 0.000 1.172 306 P CA 1.107 64.193 63.100 -0.023 0.000 0.760 306 P CB 0.393 32.084 31.700 -0.015 0.000 0.773 307 G N 1.933 110.714 108.800 -0.030 0.000 2.162 307 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.260 307 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.260 307 G C -0.017 174.842 174.900 -0.068 0.000 0.976 307 G CA -0.054 45.032 45.100 -0.024 0.000 0.655 307 G HN 0.560 nan 8.290 nan 0.000 0.533 308 K N -0.513 119.823 120.400 -0.107 0.000 2.427 308 K HA 0.608 4.926 4.320 -0.003 0.000 0.252 308 K C -0.605 175.906 176.600 -0.148 0.000 0.931 308 K CA -1.047 55.178 56.287 -0.104 0.000 0.793 308 K CB 1.957 34.422 32.500 -0.057 0.000 1.211 308 K HN 0.080 nan 8.250 nan 0.000 0.426 309 I N 2.459 122.950 120.570 -0.132 0.000 2.352 309 I HA 0.113 4.282 4.170 -0.003 0.000 0.290 309 I C -0.374 175.717 176.117 -0.044 0.000 1.036 309 I CA -0.491 60.751 61.300 -0.096 0.000 1.336 309 I CB 1.221 39.186 38.000 -0.059 0.000 1.407 309 I HN 0.130 nan 8.210 nan 0.000 0.497 310 V N 7.712 127.606 119.914 -0.033 0.000 2.334 310 V HA 0.294 4.413 4.120 -0.003 0.000 0.281 310 V C -0.108 175.986 176.094 0.001 0.000 1.016 310 V CA -0.724 61.567 62.300 -0.016 0.000 0.832 310 V CB 1.662 33.476 31.823 -0.016 0.000 0.999 310 V HN 0.381 nan 8.190 nan 0.000 0.439 311 V N 6.225 126.141 119.914 0.002 0.000 2.334 311 V HA 0.477 4.595 4.120 -0.003 0.000 0.267 311 V C 0.104 176.199 176.094 0.002 0.000 1.040 311 V CA -0.510 61.797 62.300 0.010 0.000 0.866 311 V CB 0.539 32.367 31.823 0.008 0.000 1.019 311 V HN 0.793 nan 8.190 nan 0.000 0.468 312 K N 3.198 123.614 120.400 0.028 0.000 2.501 312 K HA 0.507 4.826 4.320 -0.003 0.000 0.252 312 K C -0.251 176.416 176.600 0.112 0.000 0.934 312 K CA -0.937 55.356 56.287 0.010 0.000 0.797 312 K CB 1.623 34.168 32.500 0.075 0.000 1.270 312 K HN 0.778 nan 8.250 nan 0.000 0.431 313 H N 0.332 119.399 119.070 -0.004 0.000 2.862 313 H HA -0.182 4.373 4.556 -0.003 0.000 0.290 313 H C 0.717 176.047 175.328 0.002 0.000 1.211 313 H CA 0.953 56.999 56.048 -0.002 0.000 1.140 313 H CB -1.257 28.501 29.762 -0.006 0.000 1.341 313 H HN 1.213 nan 8.280 nan 0.000 0.392 314 G N -0.762 108.077 108.800 0.065 0.000 2.153 314 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.252 314 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.252 314 G C 0.154 175.092 174.900 0.064 0.000 0.994 314 G CA 0.382 45.514 45.100 0.054 0.000 0.698 314 G HN 0.501 nan 8.290 nan 0.000 0.521 315 V N 0.430 120.387 119.914 0.071 0.000 2.443 315 V HA 0.388 4.506 4.120 -0.003 0.000 0.293 315 V C 0.366 176.489 176.094 0.049 0.000 1.021 315 V CA -1.171 61.164 62.300 0.059 0.000 0.848 315 V CB 1.738 33.592 31.823 0.052 0.000 0.998 315 V HN 0.324 nan 8.190 nan 0.000 0.424 316 K N 5.324 125.752 120.400 0.048 0.000 2.379 316 K HA 0.515 4.833 4.320 -0.003 0.000 0.284 316 K C -0.715 175.899 176.600 0.024 0.000 1.044 316 K CA 0.141 56.451 56.287 0.039 0.000 0.974 316 K CB 0.817 33.352 32.500 0.058 0.000 0.962 316 K HN 0.547 nan 8.250 nan 0.000 0.474 317 I N 3.813 124.388 120.570 0.009 0.000 2.437 317 I HA 0.127 4.295 4.170 -0.003 0.000 0.279 317 I C -0.537 175.564 176.117 -0.028 0.000 1.028 317 I CA -0.967 60.328 61.300 -0.007 0.000 1.142 317 I CB 1.429 39.423 38.000 -0.010 0.000 1.266 317 I HN 0.231 nan 8.210 nan 0.000 0.461 318 V N 4.667 124.565 119.914 -0.027 0.000 2.546 318 V HA 0.504 4.623 4.120 -0.003 0.000 0.284 318 V C 0.940 176.988 176.094 -0.076 0.000 1.050 318 V CA -0.124 62.132 62.300 -0.074 0.000 0.981 318 V CB 1.385 33.197 31.823 -0.018 0.000 0.990 318 V HN 0.926 nan 8.190 nan 0.000 0.474 319 G N 2.641 111.354 108.800 -0.144 0.000 4.849 319 G HA2 0.202 4.160 3.960 -0.003 0.000 0.247 319 G HA3 0.202 4.160 3.960 -0.003 0.000 0.247 319 G C -0.108 174.746 174.900 -0.078 0.000 1.128 319 G CA -0.457 44.596 45.100 -0.078 0.000 0.864 319 G HN 0.684 nan 8.290 nan 0.000 0.567 320 H N 1.734 120.802 119.070 -0.004 0.000 3.001 320 H HA 0.086 4.641 4.556 -0.003 0.000 0.334 320 H C 1.123 176.444 175.328 -0.013 0.000 1.034 320 H CA 1.084 57.126 56.048 -0.010 0.000 1.420 320 H CB 1.071 30.824 29.762 -0.015 0.000 1.405 320 H HN 0.437 nan 8.280 nan 0.000 0.593 321 T N 0.218 114.841 114.554 0.116 0.000 2.882 321 T HA 0.015 4.363 4.350 -0.003 0.000 0.287 321 T C 0.805 175.528 174.700 0.037 0.000 1.014 321 T CA -0.940 61.191 62.100 0.051 0.000 1.049 321 T CB 0.703 69.584 68.868 0.021 0.000 1.001 321 T HN 0.642 nan 8.240 nan 0.000 0.525 322 N N 0.526 119.228 118.700 0.004 0.000 2.686 322 N HA -0.157 4.582 4.740 -0.003 0.000 0.261 322 N C 0.736 176.239 175.510 -0.013 0.000 1.001 322 N CA 0.674 53.713 53.050 -0.019 0.000 0.764 322 N CB -1.411 37.051 38.487 -0.042 0.000 0.898 322 N HN 0.566 nan 8.380 nan 0.000 0.544 323 V N 0.912 120.831 119.914 0.008 0.000 2.332 323 V HA -0.170 3.948 4.120 -0.003 0.000 0.248 323 V C -0.469 175.623 176.094 -0.004 0.000 1.055 323 V CA 2.257 64.558 62.300 0.002 0.000 1.038 323 V CB -0.870 30.971 31.823 0.030 0.000 0.651 323 V HN 0.412 nan 8.190 nan 0.000 0.450 324 P HA -0.161 nan 4.420 nan 0.000 0.217 324 P C 2.002 179.298 177.300 -0.006 0.000 1.148 324 P CA 1.910 65.022 63.100 0.020 0.000 0.828 324 P CB -0.098 31.624 31.700 0.038 0.000 0.783 325 S N -0.869 114.812 115.700 -0.032 0.000 2.474 325 S HA -0.084 4.385 4.470 -0.003 0.000 0.235 325 S C 1.626 176.195 174.600 -0.052 0.000 0.997 325 S CA 0.643 58.813 58.200 -0.051 0.000 0.949 325 S CB -0.625 62.536 63.200 -0.065 0.000 0.766 325 S HN 0.069 nan 8.310 nan 0.000 0.517 326 R N 0.257 120.722 120.500 -0.060 0.000 2.339 326 R HA 0.091 4.430 4.340 -0.003 0.000 0.199 326 R C 0.020 176.296 176.300 -0.039 0.000 1.018 326 R CA 0.449 56.499 56.100 -0.082 0.000 1.036 326 R CB 0.133 30.346 30.300 -0.145 0.000 0.899 326 R HN 0.282 nan 8.270 nan 0.000 0.473 327 V N -0.679 119.229 119.914 -0.010 0.000 2.724 327 V HA 0.251 4.369 4.120 -0.003 0.000 0.341 327 V C 0.978 177.070 176.094 -0.004 0.000 1.254 327 V CA -0.122 62.186 62.300 0.013 0.000 1.261 327 V CB 0.704 32.559 31.823 0.055 0.000 1.445 327 V HN 0.168 nan 8.190 nan 0.000 0.652 328 A N 1.327 124.135 122.820 -0.019 0.000 1.940 328 A HA -0.069 4.250 4.320 -0.003 0.000 0.219 328 A C 2.256 179.830 177.584 -0.017 0.000 1.176 328 A CA 2.228 54.249 52.037 -0.026 0.000 0.631 328 A CB -0.192 18.785 19.000 -0.038 0.000 0.814 328 A HN 0.932 nan 8.150 nan 0.000 0.446 329 A N -1.219 121.593 122.820 -0.014 0.000 2.168 329 A HA -0.034 4.284 4.320 -0.003 0.000 0.215 329 A C 1.622 179.201 177.584 -0.008 0.000 1.152 329 A CA 1.666 53.697 52.037 -0.009 0.000 0.716 329 A CB -0.261 18.732 19.000 -0.010 0.000 0.794 329 A HN 0.448 nan 8.150 nan 0.000 0.465 330 D N -0.916 119.478 120.400 -0.010 0.000 2.431 330 D HA 0.213 4.852 4.640 -0.003 0.000 0.235 330 D C 2.244 178.549 176.300 0.008 0.000 0.980 330 D CA 1.061 55.054 54.000 -0.013 0.000 0.912 330 D CB -0.212 40.566 40.800 -0.038 0.000 1.056 330 D HN 0.283 nan 8.370 nan 0.000 0.494 331 A N 0.555 123.384 122.820 0.015 0.000 1.940 331 A HA -0.146 4.173 4.320 -0.003 0.000 0.219 331 A C 2.325 179.953 177.584 0.073 0.000 1.176 331 A CA 1.835 53.898 52.037 0.044 0.000 0.631 331 A CB -0.440 18.577 19.000 0.029 0.000 0.814 331 A HN 0.149 nan 8.150 nan 0.000 0.446 332 S N 0.129 115.850 115.700 0.036 0.000 2.338 332 S HA -0.070 4.399 4.470 -0.003 0.000 0.218 332 S C -0.279 174.372 174.600 0.083 0.000 1.032 332 S CA 1.439 59.666 58.200 0.045 0.000 0.999 332 S CB -1.119 62.086 63.200 0.008 0.000 0.905 332 S HN 0.572 nan 8.310 nan 0.000 0.439 333 P HA -0.053 nan 4.420 nan 0.000 0.219 333 P C 1.202 178.529 177.300 0.045 0.000 1.146 333 P CA 0.982 64.112 63.100 0.049 0.000 0.808 333 P CB -0.205 31.513 31.700 0.029 0.000 0.779 334 L N -2.598 118.654 121.223 0.049 0.000 2.131 334 L HA -0.034 4.304 4.340 -0.003 0.000 0.206 334 L C 2.631 179.516 176.870 0.024 0.000 1.087 334 L CA 0.955 55.812 54.840 0.028 0.000 0.767 334 L CB -0.845 41.229 42.059 0.025 0.000 0.917 334 L HN -0.132 nan 8.230 nan 0.000 0.441 335 F N 0.934 120.845 119.950 -0.066 0.000 2.186 335 F HA -0.160 4.366 4.527 -0.001 0.000 0.299 335 F C 2.498 178.197 175.800 -0.168 0.000 1.090 335 F CA 1.197 59.137 58.000 -0.101 0.000 1.307 335 F CB -0.021 38.933 39.000 -0.075 0.000 1.019 335 F HN -0.013 nan 8.300 nan 0.000 0.489 336 A N -0.430 122.449 122.820 0.097 0.000 1.933 336 A HA -0.209 4.109 4.320 -0.003 0.000 0.218 336 A C 2.181 179.683 177.584 -0.137 0.000 1.175 336 A CA 1.741 53.767 52.037 -0.019 0.000 0.628 336 A CB -0.601 18.458 19.000 0.099 0.000 0.814 336 A HN 0.400 nan 8.150 nan 0.000 0.444 337 K N -0.640 119.711 120.400 -0.082 0.000 2.305 337 K HA -0.030 4.288 4.320 -0.003 0.000 0.199 337 K C 1.500 178.018 176.600 -0.138 0.000 1.047 337 K CA 0.572 56.815 56.287 -0.072 0.000 0.976 337 K CB -0.048 32.434 32.500 -0.029 0.000 0.765 337 K HN 0.385 nan 8.250 nan 0.000 0.474 338 N N 1.089 119.654 118.700 -0.225 0.000 2.069 338 N HA -0.168 4.571 4.740 -0.003 0.000 0.191 338 N C 1.728 177.056 175.510 -0.302 0.000 1.031 338 N CA 1.216 54.094 53.050 -0.286 0.000 0.852 338 N CB -0.146 38.069 38.487 -0.453 0.000 1.018 338 N HN 0.161 nan 8.380 nan 0.000 0.423 339 L N 0.194 121.123 121.223 -0.490 0.000 2.109 339 L HA -0.058 4.280 4.340 -0.003 0.000 0.207 339 L C 2.241 178.938 176.870 -0.288 0.000 1.086 339 L CA 0.315 54.786 54.840 -0.616 0.000 0.760 339 L CB -0.396 40.744 42.059 -1.532 0.000 0.910 339 L HN 0.094 nan 8.230 nan 0.000 0.437 340 L N 0.263 121.374 121.223 -0.186 0.000 2.083 340 L HA -0.166 4.173 4.340 -0.003 0.000 0.209 340 L C 2.174 179.093 176.870 0.082 0.000 1.083 340 L CA 1.794 56.724 54.840 0.150 0.000 0.752 340 L CB -0.732 41.415 42.059 0.147 0.000 0.899 340 L HN 0.263 nan 8.230 nan 0.000 0.433 341 N N -1.144 117.566 118.700 0.016 0.000 2.354 341 N HA -0.157 4.581 4.740 -0.003 0.000 0.179 341 N C 1.722 177.259 175.510 0.045 0.000 1.021 341 N CA 1.185 54.242 53.050 0.012 0.000 0.887 341 N CB -0.403 38.078 38.487 -0.009 0.000 0.974 341 N HN 0.420 nan 8.380 nan 0.000 0.437 342 F N 1.591 121.490 119.950 -0.086 0.000 2.206 342 F HA 0.059 4.584 4.527 -0.004 0.000 0.298 342 F C 2.020 177.826 175.800 0.011 0.000 1.090 342 F CA 0.647 58.613 58.000 -0.056 0.000 1.323 342 F CB -0.351 38.590 39.000 -0.098 0.000 1.028 342 F HN -0.045 nan 8.300 nan 0.000 0.492 343 L N -0.900 120.265 121.223 -0.095 0.000 2.209 343 L HA -0.043 4.295 4.340 -0.003 0.000 0.207 343 L C 2.146 178.960 176.870 -0.093 0.000 1.094 343 L CA 1.434 56.210 54.840 -0.108 0.000 0.790 343 L CB -0.804 41.360 42.059 0.176 0.000 0.932 343 L HN 0.053 nan 8.230 nan 0.000 0.447 344 T N 1.083 115.600 114.554 -0.062 0.000 2.665 344 T HA -0.104 4.245 4.350 -0.003 0.000 0.268 344 T C -0.615 173.994 174.700 -0.151 0.000 1.035 344 T CA 1.980 64.049 62.100 -0.051 0.000 1.151 344 T CB -1.086 67.770 68.868 -0.019 0.000 0.862 344 T HN 0.354 nan 8.240 nan 0.000 0.438 345 P HA -0.021 nan 4.420 nan 0.000 0.225 345 P C 0.326 177.385 177.300 -0.402 0.000 1.148 345 P CA 1.081 63.940 63.100 -0.401 0.000 0.779 345 P CB -0.154 31.218 31.700 -0.547 0.000 0.780 346 H N -2.549 116.466 119.070 -0.093 0.000 2.542 346 H HA 0.237 4.792 4.556 -0.002 0.000 0.283 346 H C -0.022 175.279 175.328 -0.044 0.000 1.059 346 H CA -0.513 55.481 56.048 -0.089 0.000 1.162 346 H CB 0.251 29.914 29.762 -0.166 0.000 1.539 346 H HN -0.114 nan 8.280 nan 0.000 0.543 347 V N 1.853 121.792 119.914 0.042 0.000 2.407 347 V HA 0.046 4.164 4.120 -0.003 0.000 0.278 347 V C -0.022 176.076 176.094 0.006 0.000 1.037 347 V CA -0.836 61.491 62.300 0.046 0.000 0.900 347 V CB 1.254 33.132 31.823 0.092 0.000 0.983 347 V HN 0.307 nan 8.190 nan 0.000 0.459 348 D N 2.999 123.392 120.400 -0.011 0.000 2.400 348 D HA 0.079 4.718 4.640 -0.003 0.000 0.238 348 D C 1.057 177.340 176.300 -0.028 0.000 1.157 348 D CA 0.079 54.067 54.000 -0.020 0.000 0.889 348 D CB 0.797 41.580 40.800 -0.028 0.000 1.199 348 D HN 0.525 nan 8.370 nan 0.000 0.436 349 K N 0.306 120.693 120.400 -0.022 0.000 2.009 349 K HA -0.096 4.223 4.320 -0.003 0.000 0.210 349 K C -0.171 176.412 176.600 -0.029 0.000 1.049 349 K CA 1.265 57.539 56.287 -0.022 0.000 0.929 349 K CB 0.296 32.786 32.500 -0.017 0.000 0.714 349 K HN 0.393 nan 8.250 nan 0.000 0.440 350 D N -1.319 119.062 120.400 -0.033 0.000 2.411 350 D HA 0.149 4.788 4.640 -0.003 0.000 0.239 350 D C -0.941 175.333 176.300 -0.044 0.000 1.307 350 D CA -0.000 53.976 54.000 -0.040 0.000 0.930 350 D CB 1.694 42.476 40.800 -0.031 0.000 1.395 350 D HN 0.113 nan 8.370 nan 0.000 0.536 351 T N -0.495 114.023 114.554 -0.060 0.000 3.245 351 T HA 0.045 4.393 4.350 -0.003 0.000 0.261 351 T C 0.529 175.178 174.700 -0.084 0.000 0.842 351 T CA -0.305 61.759 62.100 -0.059 0.000 0.858 351 T CB 0.991 69.831 68.868 -0.046 0.000 1.262 351 T HN 0.297 nan 8.240 nan 0.000 0.587 352 K N 1.847 122.173 120.400 -0.124 0.000 3.335 352 K HA -0.142 4.176 4.320 -0.003 0.000 0.271 352 K C -1.047 175.452 176.600 -0.168 0.000 1.105 352 K CA 0.904 57.079 56.287 -0.186 0.000 0.799 352 K CB -1.357 31.051 32.500 -0.154 0.000 1.309 352 K HN 0.493 nan 8.250 nan 0.000 0.469 353 T N 0.543 115.005 114.554 -0.153 0.000 2.840 353 T HA 0.486 4.834 4.350 -0.003 0.000 0.317 353 T C -1.583 173.091 174.700 -0.043 0.000 1.401 353 T CA -0.769 61.279 62.100 -0.085 0.000 1.028 353 T CB 1.221 70.061 68.868 -0.046 0.000 1.317 353 T HN 0.242 nan 8.240 nan 0.000 0.495 354 L N 4.079 125.309 121.223 0.012 0.000 2.387 354 L HA 0.550 4.889 4.340 -0.003 0.000 0.259 354 L C -0.695 176.201 176.870 0.042 0.000 1.050 354 L CA -0.681 54.195 54.840 0.060 0.000 0.922 354 L CB 0.995 43.126 42.059 0.120 0.000 1.280 354 L HN 0.484 nan 8.230 nan 0.000 0.449 355 V N 4.697 124.631 119.914 0.033 0.000 2.313 355 V HA 0.177 4.295 4.120 -0.003 0.000 0.252 355 V C 0.727 176.817 176.094 -0.007 0.000 1.112 355 V CA -0.215 62.097 62.300 0.020 0.000 0.984 355 V CB 0.738 32.573 31.823 0.020 0.000 1.157 355 V HN 0.625 nan 8.190 nan 0.000 0.493 356 M N 4.555 124.116 119.600 -0.065 0.000 2.429 356 M HA 0.182 4.660 4.480 -0.003 0.000 0.334 356 M C 0.524 176.682 176.300 -0.237 0.000 1.560 356 M CA 0.180 55.316 55.300 -0.272 0.000 1.291 356 M CB -0.214 32.268 32.600 -0.197 0.000 1.754 356 M HN 0.467 nan 8.290 nan 0.000 0.456 357 K N 3.841 124.061 120.400 -0.301 0.000 2.319 357 K HA -0.023 4.295 4.320 -0.003 0.000 0.277 357 K C 0.830 177.378 176.600 -0.088 0.000 1.111 357 K CA -0.133 56.095 56.287 -0.099 0.000 1.093 357 K CB 0.084 32.610 32.500 0.044 0.000 0.910 357 K HN 0.493 nan 8.250 nan 0.000 0.452 358 L N 2.485 123.692 121.223 -0.027 0.000 2.275 358 L HA -0.144 4.195 4.340 -0.003 0.000 0.215 358 L C 1.682 178.564 176.870 0.019 0.000 1.119 358 L CA 1.213 56.059 54.840 0.009 0.000 0.790 358 L CB -0.389 41.683 42.059 0.020 0.000 0.919 358 L HN 0.469 nan 8.230 nan 0.000 0.443 359 E N -0.183 120.028 120.200 0.018 0.000 2.107 359 E HA -0.119 4.229 4.350 -0.003 0.000 0.191 359 E C 0.692 177.316 176.600 0.039 0.000 0.982 359 E CA 0.528 56.943 56.400 0.026 0.000 0.809 359 E CB -0.306 29.409 29.700 0.026 0.000 0.756 359 E HN 0.324 nan 8.360 nan 0.000 0.459 360 D N 0.857 121.288 120.400 0.051 0.000 2.434 360 D HA -0.078 4.561 4.640 -0.003 0.000 0.252 360 D C 0.779 177.132 176.300 0.089 0.000 1.185 360 D CA 0.170 54.221 54.000 0.086 0.000 0.886 360 D CB 0.588 41.479 40.800 0.152 0.000 1.148 360 D HN 0.236 nan 8.370 nan 0.000 0.483 361 E N 1.237 121.486 120.200 0.081 0.000 2.409 361 E HA -0.152 4.196 4.350 -0.003 0.000 0.198 361 E C 1.035 177.697 176.600 0.103 0.000 1.024 361 E CA 0.740 57.184 56.400 0.074 0.000 0.861 361 E CB -0.230 29.500 29.700 0.051 0.000 0.788 361 E HN 0.412 nan 8.360 nan 0.000 0.521 362 T N 0.788 115.432 114.554 0.150 0.000 2.788 362 T HA -0.090 4.258 4.350 -0.003 0.000 0.268 362 T C 1.968 176.862 174.700 0.324 0.000 1.044 362 T CA 1.279 63.516 62.100 0.228 0.000 1.139 362 T CB -0.058 69.010 68.868 0.333 0.000 0.867 362 T HN 0.080 nan 8.240 nan 0.000 0.454 363 V N 1.840 121.911 119.914 0.261 0.000 2.725 363 V HA -0.069 4.050 4.120 -0.003 0.000 0.247 363 V C 2.811 179.049 176.094 0.241 0.000 1.058 363 V CA 1.521 63.976 62.300 0.258 0.000 1.080 363 V CB -0.513 31.321 31.823 0.018 0.000 0.713 363 V HN 0.635 nan 8.190 nan 0.000 0.465 364 S N 1.376 117.160 115.700 0.139 0.000 2.371 364 S HA -0.035 4.433 4.470 -0.003 0.000 0.224 364 S C 2.023 176.658 174.600 0.058 0.000 1.029 364 S CA 1.310 59.560 58.200 0.084 0.000 0.978 364 S CB -0.714 62.511 63.200 0.041 0.000 0.833 364 S HN 0.489 nan 8.310 nan 0.000 0.466 365 G N 0.206 109.044 108.800 0.062 0.000 2.650 365 G HA2 0.106 4.065 3.960 -0.003 0.000 0.214 365 G HA3 0.106 4.065 3.960 -0.003 0.000 0.214 365 G C 1.189 176.147 174.900 0.097 0.000 1.136 365 G CA 1.050 46.172 45.100 0.038 0.000 0.789 365 G HN 0.571 nan 8.290 nan 0.000 0.536 366 T N -0.760 113.879 114.554 0.142 0.000 3.046 366 T HA 0.037 4.385 4.350 -0.003 0.000 0.242 366 T C 1.249 176.080 174.700 0.219 0.000 1.018 366 T CA -0.123 62.068 62.100 0.152 0.000 1.131 366 T CB -0.017 68.909 68.868 0.097 0.000 0.904 366 T HN 0.168 nan 8.240 nan 0.000 0.459 367 C N 3.876 123.325 119.300 0.248 0.000 2.662 367 C HA 0.247 4.706 4.460 -0.003 0.000 0.402 367 C C 2.084 177.087 174.990 0.022 0.000 1.397 367 C CA -0.377 58.639 59.018 -0.004 0.000 1.575 367 C CB -1.448 26.274 27.740 -0.030 0.000 2.406 367 C HN 0.297 nan 8.230 nan 0.000 0.609 368 V N 4.853 124.738 119.914 -0.048 0.000 2.331 368 V HA 0.106 4.225 4.120 -0.003 0.000 0.242 368 V C 1.337 177.414 176.094 -0.028 0.000 1.034 368 V CA 1.890 64.185 62.300 -0.009 0.000 1.027 368 V CB -0.350 31.435 31.823 -0.063 0.000 0.667 368 V HN 0.910 nan 8.190 nan 0.000 0.457 369 T N 0.712 115.209 114.554 -0.095 0.000 2.883 369 T HA 0.651 4.999 4.350 -0.003 0.000 0.296 369 T C -1.483 173.143 174.700 -0.122 0.000 1.117 369 T CA -0.886 61.168 62.100 -0.077 0.000 1.006 369 T CB 1.760 70.598 68.868 -0.049 0.000 1.191 369 T HN 0.531 nan 8.240 nan 0.000 0.508 370 R N 1.968 122.424 120.500 -0.073 0.000 2.522 370 R HA 0.379 4.718 4.340 -0.003 0.000 0.273 370 R C -1.408 174.877 176.300 -0.024 0.000 1.133 370 R CA -0.601 55.461 56.100 -0.062 0.000 0.969 370 R CB 0.597 30.859 30.300 -0.063 0.000 1.235 370 R HN 0.673 nan 8.270 nan 0.000 0.433 371 D N 1.997 122.391 120.400 -0.011 0.000 2.911 371 D HA -0.188 4.450 4.640 -0.003 0.000 0.227 371 D C 0.770 177.069 176.300 -0.001 0.000 1.164 371 D CA 2.155 56.156 54.000 0.000 0.000 0.782 371 D CB -1.230 39.573 40.800 0.005 0.000 1.094 371 D HN 1.273 nan 8.370 nan 0.000 0.425 372 G N -1.177 107.620 108.800 -0.005 0.000 2.165 372 G HA2 0.126 4.084 3.960 -0.003 0.000 0.226 372 G HA3 0.126 4.084 3.960 -0.003 0.000 0.226 372 G C 0.142 175.039 174.900 -0.004 0.000 1.035 372 G CA 0.331 45.429 45.100 -0.004 0.000 0.744 372 G HN 1.400 nan 8.290 nan 0.000 0.501 373 A N 0.011 122.827 122.820 -0.007 0.000 2.446 373 A HA 0.718 5.036 4.320 -0.003 0.000 0.282 373 A C -0.007 177.573 177.584 -0.006 0.000 1.102 373 A CA -0.581 51.453 52.037 -0.004 0.000 0.737 373 A CB 0.851 19.850 19.000 -0.002 0.000 1.212 373 A HN 0.756 nan 8.150 nan 0.000 0.434 374 I N 3.530 124.100 120.570 0.000 0.000 2.471 374 I HA 0.005 4.173 4.170 -0.003 0.000 0.294 374 I C 1.314 177.446 176.117 0.023 0.000 1.123 374 I CA 0.160 61.465 61.300 0.008 0.000 1.336 374 I CB 1.128 39.134 38.000 0.011 0.000 1.430 374 I HN 0.516 nan 8.210 nan 0.000 0.533 375 V N 6.335 126.264 119.914 0.025 0.000 2.788 375 V HA -0.128 3.990 4.120 -0.003 0.000 0.251 375 V C 1.159 177.280 176.094 0.045 0.000 1.068 375 V CA 0.685 62.999 62.300 0.024 0.000 1.090 375 V CB -0.397 31.429 31.823 0.006 0.000 0.710 375 V HN 0.777 nan 8.190 nan 0.000 0.467 376 H N 2.336 121.395 119.070 -0.018 0.000 3.004 376 H HA 0.170 4.724 4.556 -0.003 0.000 0.316 376 H C -2.230 173.094 175.328 -0.007 0.000 1.014 376 H CA -1.318 54.723 56.048 -0.012 0.000 1.454 376 H CB 1.135 30.886 29.762 -0.017 0.000 1.472 376 H HN 0.245 nan 8.280 nan 0.000 0.571 377 P HA 0.170 nan 4.420 nan 0.000 0.249 377 P C -1.123 176.285 177.300 0.180 0.000 1.737 377 P CA -0.030 63.087 63.100 0.028 0.000 1.128 377 P CB 0.192 31.853 31.700 -0.065 0.000 1.942 378 A N 0.000 122.959 122.820 0.232 0.000 2.254 378 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 378 A CA 0.000 52.133 52.037 0.160 0.000 0.836 378 A CB 0.000 19.047 19.000 0.077 0.000 0.831 378 A HN 0.000 nan 8.150 nan 0.000 0.486