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 2fr8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIAIPKERR PGEDRVAISP EVVKKLVGLG FEVIVEQGAG VGASITDDAL DATA SEQUENCE TAAGATIAST AAQALSQADV VWKVQRPMTA EEGTDEVALI KEGAVLMCHL DATA SEQUENCE GALTNRPVVE ALTKRKITAY AMELMPAISR AQSMDILSSQ SNLAGYRAVI DATA SEQUENCE DGAYEFARAF PMMMTAAGTV PPARVLVFGV GVAGLQAIAT AKRLGAVVMA DATA SEQUENCE TDVRAATKEQ VESLGGKFIT VXXXXXXXXX XXXXXXXXXX XXXXXKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR DGAIV 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 0.000 176.337 176.300 0.061 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.539 32.600 -0.101 0.000 1.302 2 K N 1.933 122.395 120.400 0.104 0.000 2.259 2 K HA 0.851 5.171 4.320 -0.000 0.000 0.252 2 K C -1.564 175.100 176.600 0.106 0.000 0.936 2 K CA -0.741 55.612 56.287 0.109 0.000 0.810 2 K CB 3.208 35.735 32.500 0.045 0.000 1.143 2 K HN 0.735 nan 8.250 nan 0.000 0.427 3 I N 1.331 121.901 120.570 -0.001 0.000 2.498 3 I HA 0.557 4.727 4.170 -0.000 0.000 0.290 3 I C -1.415 174.594 176.117 -0.179 0.000 1.032 3 I CA -0.550 60.629 61.300 -0.201 0.000 1.073 3 I CB 1.556 39.170 38.000 -0.643 0.000 1.251 3 I HN 0.787 nan 8.210 nan 0.000 0.426 4 A N 7.311 130.058 122.820 -0.123 0.000 2.355 4 A HA 0.859 5.178 4.320 -0.000 0.000 0.324 4 A C -1.300 176.275 177.584 -0.015 0.000 1.117 4 A CA -0.471 51.532 52.037 -0.057 0.000 0.785 4 A CB 1.271 20.264 19.000 -0.011 0.000 1.254 4 A HN 0.561 nan 8.150 nan 0.000 0.453 5 I N 3.146 123.725 120.570 0.015 0.000 2.476 5 I HA 0.386 4.556 4.170 -0.000 0.000 0.281 5 I C -2.230 173.918 176.117 0.052 0.000 1.040 5 I CA -1.530 59.815 61.300 0.075 0.000 1.094 5 I CB 2.044 40.109 38.000 0.108 0.000 1.219 5 I HN 0.457 nan 8.210 nan 0.000 0.450 6 P HA 0.190 nan 4.420 nan 0.000 0.289 6 P C -0.794 176.518 177.300 0.020 0.000 1.299 6 P CA -0.784 62.334 63.100 0.030 0.000 0.766 6 P CB 0.993 32.711 31.700 0.029 0.000 1.226 7 K N 0.759 121.164 120.400 0.009 0.000 2.234 7 K HA 0.096 4.415 4.320 -0.000 0.000 0.282 7 K C 0.016 176.610 176.600 -0.010 0.000 1.039 7 K CA -0.313 55.973 56.287 -0.002 0.000 0.928 7 K CB 0.321 32.819 32.500 -0.003 0.000 1.039 7 K HN 0.273 nan 8.250 nan 0.000 0.470 8 E N 3.943 124.128 120.200 -0.024 0.000 2.328 8 E HA -0.020 4.330 4.350 -0.000 0.000 0.265 8 E C 0.478 177.061 176.600 -0.028 0.000 1.057 8 E CA 0.120 56.499 56.400 -0.035 0.000 0.916 8 E CB 0.825 30.489 29.700 -0.061 0.000 0.993 8 E HN 0.470 nan 8.360 nan 0.000 0.446 9 R N 1.945 122.431 120.500 -0.023 0.000 2.265 9 R HA 0.086 4.426 4.340 -0.000 0.000 0.194 9 R C 0.338 176.625 176.300 -0.021 0.000 0.931 9 R CA -0.070 56.019 56.100 -0.018 0.000 1.032 9 R CB 0.219 30.512 30.300 -0.012 0.000 0.980 9 R HN 0.214 nan 8.270 nan 0.000 0.497 10 R N 2.010 122.493 120.500 -0.028 0.000 2.538 10 R HA 0.064 4.403 4.340 -0.000 0.000 0.282 10 R C -2.181 174.103 176.300 -0.026 0.000 1.009 10 R CA -1.732 54.351 56.100 -0.029 0.000 1.063 10 R CB -0.679 29.598 30.300 -0.038 0.000 0.945 10 R HN -0.021 nan 8.270 nan 0.000 0.414 11 P HA 0.032 nan 4.420 nan 0.000 0.265 11 P C 0.765 178.053 177.300 -0.020 0.000 1.193 11 P CA 0.730 63.819 63.100 -0.018 0.000 0.765 11 P CB 0.582 32.275 31.700 -0.013 0.000 0.823 12 G N 1.609 110.397 108.800 -0.020 0.000 2.267 12 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 12 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 12 G C 0.302 175.182 174.900 -0.032 0.000 0.998 12 G CA 0.077 45.163 45.100 -0.023 0.000 0.620 12 G HN 0.612 nan 8.290 nan 0.000 0.529 13 E N 1.628 121.807 120.200 -0.036 0.000 2.070 13 E HA 0.494 4.843 4.350 -0.000 0.000 0.282 13 E C 0.275 176.845 176.600 -0.049 0.000 1.104 13 E CA -0.243 56.127 56.400 -0.049 0.000 0.876 13 E CB 0.408 30.074 29.700 -0.057 0.000 1.055 13 E HN 0.235 nan 8.360 nan 0.000 0.401 14 D N 3.781 124.150 120.400 -0.052 0.000 2.469 14 D HA 0.104 4.744 4.640 -0.000 0.000 0.215 14 D C 0.127 176.395 176.300 -0.054 0.000 1.154 14 D CA -0.075 53.898 54.000 -0.046 0.000 0.832 14 D CB 0.358 41.135 40.800 -0.039 0.000 1.008 14 D HN 0.305 nan 8.370 nan 0.000 0.506 15 R N 0.154 120.607 120.500 -0.078 0.000 2.652 15 R HA 0.563 4.903 4.340 -0.000 0.000 0.272 15 R C -0.296 175.941 176.300 -0.104 0.000 1.162 15 R CA -0.444 55.596 56.100 -0.101 0.000 1.199 15 R CB 1.287 31.488 30.300 -0.166 0.000 1.166 15 R HN -0.150 nan 8.270 nan 0.000 0.597 16 V N -0.619 119.231 119.914 -0.107 0.000 3.000 16 V HA 0.415 4.535 4.120 -0.000 0.000 0.300 16 V C -1.224 174.845 176.094 -0.042 0.000 1.251 16 V CA -0.511 61.750 62.300 -0.066 0.000 0.972 16 V CB 2.130 33.945 31.823 -0.014 0.000 1.065 16 V HN 0.863 nan 8.190 nan 0.000 0.431 17 A N 5.935 128.762 122.820 0.012 0.000 3.117 17 A HA 0.702 5.022 4.320 -0.000 0.000 0.255 17 A C -0.309 177.430 177.584 0.259 0.000 1.583 17 A CA 0.212 52.333 52.037 0.140 0.000 1.234 17 A CB -0.887 18.228 19.000 0.191 0.000 1.076 17 A HN 1.081 nan 8.150 nan 0.000 0.653 18 I N -0.749 119.930 120.570 0.181 0.000 2.842 18 I HA 0.486 4.656 4.170 -0.000 0.000 0.296 18 I C -0.653 175.535 176.117 0.119 0.000 1.538 18 I CA 0.263 61.676 61.300 0.188 0.000 0.994 18 I CB 2.225 40.309 38.000 0.141 0.000 1.372 18 I HN 0.260 nan 8.210 nan 0.000 0.478 19 S N 4.632 120.399 115.700 0.111 0.000 2.579 19 S HA 0.688 5.158 4.470 -0.000 0.000 0.272 19 S C -2.697 171.939 174.600 0.061 0.000 1.141 19 S CA -1.111 57.133 58.200 0.073 0.000 0.843 19 S CB 1.974 65.215 63.200 0.069 0.000 1.122 19 S HN 0.375 nan 8.310 nan 0.000 0.468 20 P HA -0.115 nan 4.420 nan 0.000 0.216 20 P C 1.327 178.649 177.300 0.037 0.000 1.150 20 P CA 1.388 64.508 63.100 0.033 0.000 0.843 20 P CB 0.113 31.827 31.700 0.024 0.000 0.787 21 E N -0.225 120.000 120.200 0.041 0.000 2.031 21 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 21 E C 1.777 178.411 176.600 0.057 0.000 0.994 21 E CA 1.758 58.184 56.400 0.043 0.000 0.800 21 E CB -0.316 29.407 29.700 0.039 0.000 0.752 21 E HN 0.108 nan 8.360 nan 0.000 0.447 22 V N -1.523 118.440 119.914 0.081 0.000 2.970 22 V HA -0.089 4.030 4.120 -0.000 0.000 0.260 22 V C 2.100 178.241 176.094 0.078 0.000 1.100 22 V CA 0.934 63.302 62.300 0.114 0.000 1.122 22 V CB -0.046 31.902 31.823 0.209 0.000 0.721 22 V HN 0.085 nan 8.190 nan 0.000 0.483 23 V N 0.760 120.704 119.914 0.051 0.000 2.261 23 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 23 V C 2.825 178.933 176.094 0.022 0.000 1.047 23 V CA 2.680 64.988 62.300 0.013 0.000 1.015 23 V CB -0.803 31.028 31.823 0.013 0.000 0.642 23 V HN 0.541 nan 8.190 nan 0.000 0.446 24 K N 0.133 120.552 120.400 0.031 0.000 2.034 24 K HA -0.262 4.058 4.320 -0.000 0.000 0.214 24 K C 2.166 178.792 176.600 0.042 0.000 1.051 24 K CA 1.904 58.210 56.287 0.032 0.000 0.931 24 K CB -0.315 32.203 32.500 0.029 0.000 0.715 24 K HN 0.427 nan 8.250 nan 0.000 0.446 25 K N 0.646 121.076 120.400 0.051 0.000 2.288 25 K HA -0.030 4.290 4.320 -0.000 0.000 0.201 25 K C 2.124 178.778 176.600 0.090 0.000 1.048 25 K CA 0.622 56.947 56.287 0.064 0.000 0.956 25 K CB 0.014 32.555 32.500 0.068 0.000 0.746 25 K HN 0.113 nan 8.250 nan 0.000 0.461 26 L N 0.353 121.619 121.223 0.072 0.000 2.072 26 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 26 L C 2.230 179.229 176.870 0.215 0.000 1.079 26 L CA 0.665 55.564 54.840 0.097 0.000 0.752 26 L CB -0.269 41.693 42.059 -0.161 0.000 0.906 26 L HN -0.059 nan 8.230 nan 0.000 0.436 27 V N 0.160 120.139 119.914 0.109 0.000 2.343 27 V HA -0.231 3.888 4.120 -0.000 0.000 0.247 27 V C 2.559 178.695 176.094 0.070 0.000 1.051 27 V CA 2.012 64.366 62.300 0.090 0.000 1.036 27 V CB -1.293 30.558 31.823 0.047 0.000 0.654 27 V HN 0.586 nan 8.190 nan 0.000 0.451 28 G N -0.595 108.242 108.800 0.062 0.000 2.498 28 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 28 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 28 G C 1.413 176.334 174.900 0.033 0.000 1.119 28 G CA 0.493 45.616 45.100 0.039 0.000 0.766 28 G HN 0.518 nan 8.290 nan 0.000 0.552 29 L N -0.215 121.052 121.223 0.075 0.000 2.591 29 L HA 0.295 4.635 4.340 -0.000 0.000 0.228 29 L C 1.880 178.659 176.870 -0.152 0.000 1.133 29 L CA 0.497 55.353 54.840 0.027 0.000 0.880 29 L CB 0.269 42.445 42.059 0.196 0.000 1.033 29 L HN 0.320 nan 8.230 nan 0.000 0.450 30 G N -0.542 108.191 108.800 -0.113 0.000 2.130 30 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 30 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 30 G C 0.007 174.748 174.900 -0.265 0.000 0.999 30 G CA -0.608 44.379 45.100 -0.189 0.000 0.686 30 G HN 0.137 nan 8.290 nan 0.000 0.515 31 F N 0.736 120.653 119.950 -0.054 0.000 2.379 31 F HA 0.515 5.042 4.527 -0.000 0.000 0.332 31 F C 0.959 176.720 175.800 -0.064 0.000 1.096 31 F CA -0.527 57.429 58.000 -0.074 0.000 1.105 31 F CB 1.191 40.120 39.000 -0.118 0.000 1.189 31 F HN 0.045 nan 8.300 nan 0.000 0.515 32 E N 2.634 122.922 120.200 0.145 0.000 2.044 32 E HA 0.301 4.650 4.350 -0.000 0.000 0.282 32 E C -1.249 175.381 176.600 0.050 0.000 1.031 32 E CA -0.454 55.988 56.400 0.070 0.000 0.824 32 E CB 0.955 30.677 29.700 0.038 0.000 1.076 32 E HN 0.346 nan 8.360 nan 0.000 0.395 33 V N 6.720 126.642 119.914 0.013 0.000 2.461 33 V HA 0.306 4.426 4.120 -0.000 0.000 0.275 33 V C 0.291 176.365 176.094 -0.034 0.000 1.047 33 V CA -0.169 62.101 62.300 -0.050 0.000 0.955 33 V CB 0.727 32.510 31.823 -0.067 0.000 0.988 33 V HN 0.557 nan 8.190 nan 0.000 0.471 34 I N 5.685 126.228 120.570 -0.046 0.000 2.582 34 I HA 0.704 4.874 4.170 -0.000 0.000 0.292 34 I C -0.596 175.508 176.117 -0.021 0.000 1.066 34 I CA -0.948 60.339 61.300 -0.023 0.000 1.053 34 I CB 2.210 40.202 38.000 -0.013 0.000 1.241 34 I HN 0.501 nan 8.210 nan 0.000 0.421 35 V N 1.279 121.189 119.914 -0.007 0.000 2.925 35 V HA 0.547 4.667 4.120 -0.000 0.000 0.311 35 V C -0.463 175.634 176.094 0.006 0.000 1.104 35 V CA -0.831 61.470 62.300 0.003 0.000 0.954 35 V CB 1.849 33.677 31.823 0.009 0.000 1.022 35 V HN 0.885 nan 8.190 nan 0.000 0.427 36 E N 3.123 123.329 120.200 0.009 0.000 2.384 36 E HA 0.207 4.556 4.350 -0.000 0.000 0.266 36 E C 0.278 176.882 176.600 0.006 0.000 1.012 36 E CA -0.389 56.016 56.400 0.008 0.000 0.901 36 E CB 0.834 30.539 29.700 0.008 0.000 0.967 36 E HN 0.910 nan 8.360 nan 0.000 0.435 37 Q N 3.307 123.110 119.800 0.004 0.000 2.300 37 Q HA 0.141 4.480 4.340 -0.000 0.000 0.280 37 Q C 0.662 176.664 176.000 0.003 0.000 1.033 37 Q CA 0.337 56.142 55.803 0.004 0.000 0.903 37 Q CB 0.638 29.378 28.738 0.003 0.000 1.195 37 Q HN 0.866 nan 8.270 nan 0.000 0.386 38 G N 2.095 110.896 108.800 0.002 0.000 2.148 38 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.254 38 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.254 38 G C 0.719 175.618 174.900 -0.001 0.000 0.981 38 G CA 0.365 45.465 45.100 0.000 0.000 0.670 38 G HN 1.111 nan 8.290 nan 0.000 0.528 39 A N -0.182 122.639 122.820 0.002 0.000 1.969 39 A HA 0.424 4.744 4.320 -0.000 0.000 0.218 39 A C 2.409 179.992 177.584 -0.001 0.000 1.169 39 A CA 2.184 54.222 52.037 0.002 0.000 0.635 39 A CB -0.298 18.707 19.000 0.009 0.000 0.810 39 A HN 1.594 nan 8.150 nan 0.000 0.445 40 G N -1.297 107.504 108.800 0.002 0.000 3.337 40 G HA2 0.308 4.268 3.960 -0.000 0.000 0.246 40 G HA3 0.308 4.268 3.960 -0.000 0.000 0.246 40 G C 1.009 175.907 174.900 -0.003 0.000 1.131 40 G CA 0.636 45.737 45.100 0.001 0.000 0.773 40 G HN 0.184 nan 8.290 nan 0.000 0.544 41 V N 1.479 121.391 119.914 -0.005 0.000 2.332 41 V HA -0.112 4.008 4.120 -0.000 0.000 0.248 41 V C 2.990 179.078 176.094 -0.010 0.000 1.055 41 V CA 2.272 64.568 62.300 -0.006 0.000 1.038 41 V CB -0.678 31.142 31.823 -0.006 0.000 0.651 41 V HN 0.399 nan 8.190 nan 0.000 0.450 42 G N -0.825 107.966 108.800 -0.015 0.000 2.559 42 G HA2 0.019 3.979 3.960 -0.000 0.000 0.216 42 G HA3 0.019 3.979 3.960 -0.000 0.000 0.216 42 G C 1.107 175.995 174.900 -0.021 0.000 1.126 42 G CA 0.765 45.853 45.100 -0.020 0.000 0.778 42 G HN 0.658 nan 8.290 nan 0.000 0.543 43 A N -0.370 122.441 122.820 -0.016 0.000 2.574 43 A HA 0.561 4.880 4.320 -0.000 0.000 0.283 43 A C 1.284 178.865 177.584 -0.006 0.000 1.270 43 A CA 0.769 52.799 52.037 -0.012 0.000 0.945 43 A CB 0.028 19.021 19.000 -0.011 0.000 1.127 43 A HN 0.616 nan 8.150 nan 0.000 0.522 44 S N -0.886 114.810 115.700 -0.006 0.000 3.641 44 S HA -0.163 4.307 4.470 -0.000 0.000 0.346 44 S C -0.068 174.532 174.600 0.001 0.000 1.074 44 S CA 1.156 59.353 58.200 -0.004 0.000 1.026 44 S CB -2.070 61.128 63.200 -0.004 0.000 0.908 44 S HN 0.620 nan 8.310 nan 0.000 0.479 45 I N 2.245 122.816 120.570 0.002 0.000 2.390 45 I HA 0.253 4.422 4.170 -0.000 0.000 0.283 45 I C 0.805 176.926 176.117 0.006 0.000 1.016 45 I CA -0.375 60.929 61.300 0.007 0.000 1.151 45 I CB 1.543 39.551 38.000 0.012 0.000 1.293 45 I HN 0.283 nan 8.210 nan 0.000 0.458 46 T N 0.087 114.644 114.554 0.005 0.000 2.904 46 T HA 0.159 4.509 4.350 -0.000 0.000 0.290 46 T C 0.892 175.595 174.700 0.006 0.000 1.018 46 T CA -0.679 61.424 62.100 0.004 0.000 1.075 46 T CB 1.580 70.450 68.868 0.004 0.000 0.986 46 T HN 0.398 nan 8.240 nan 0.000 0.523 47 D N 1.209 121.612 120.400 0.005 0.000 2.116 47 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 47 D C 1.959 178.263 176.300 0.006 0.000 0.998 47 D CA 1.905 55.908 54.000 0.006 0.000 0.836 47 D CB -0.234 40.568 40.800 0.004 0.000 0.951 47 D HN 0.914 nan 8.370 nan 0.000 0.449 48 D N 0.654 121.058 120.400 0.005 0.000 2.218 48 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 48 D C 1.835 178.139 176.300 0.007 0.000 0.976 48 D CA 1.126 55.129 54.000 0.005 0.000 0.853 48 D CB -0.091 40.712 40.800 0.004 0.000 0.939 48 D HN 0.131 nan 8.370 nan 0.000 0.481 49 A N 0.776 123.600 122.820 0.007 0.000 2.015 49 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 49 A C 2.354 179.945 177.584 0.012 0.000 1.163 49 A CA 0.612 52.654 52.037 0.009 0.000 0.646 49 A CB -0.328 18.678 19.000 0.010 0.000 0.806 49 A HN 0.204 nan 8.150 nan 0.000 0.448 50 L N 0.129 121.359 121.223 0.012 0.000 2.068 50 L HA -0.091 4.249 4.340 -0.000 0.000 0.204 50 L C 2.950 179.826 176.870 0.010 0.000 1.076 50 L CA 2.475 57.322 54.840 0.013 0.000 0.753 50 L CB -2.050 40.017 42.059 0.012 0.000 0.910 50 L HN 0.647 nan 8.230 nan 0.000 0.439 51 T N -2.385 112.174 114.554 0.008 0.000 2.915 51 T HA -0.079 4.271 4.350 -0.000 0.000 0.269 51 T C 1.961 176.665 174.700 0.007 0.000 1.071 51 T CA 0.972 63.076 62.100 0.007 0.000 1.132 51 T CB -0.342 68.529 68.868 0.005 0.000 0.878 51 T HN 0.202 nan 8.240 nan 0.000 0.479 52 A N 1.636 124.460 122.820 0.008 0.000 1.978 52 A HA 0.319 4.639 4.320 -0.000 0.000 0.220 52 A C 2.666 180.256 177.584 0.010 0.000 1.170 52 A CA 1.722 53.764 52.037 0.008 0.000 0.636 52 A CB -1.137 17.868 19.000 0.008 0.000 0.810 52 A HN 0.801 nan 8.150 nan 0.000 0.448 53 A N -2.455 120.372 122.820 0.012 0.000 2.132 53 A HA 0.438 4.758 4.320 -0.000 0.000 0.213 53 A C 1.621 179.213 177.584 0.014 0.000 1.154 53 A CA 1.287 53.333 52.037 0.014 0.000 0.753 53 A CB -0.342 18.669 19.000 0.018 0.000 0.826 53 A HN 1.807 nan 8.150 nan 0.000 0.469 54 G N -2.229 106.578 108.800 0.011 0.000 2.151 54 G HA2 0.276 4.236 3.960 -0.000 0.000 0.140 54 G HA3 0.276 4.236 3.960 -0.000 0.000 0.140 54 G C 0.201 175.106 174.900 0.007 0.000 1.020 54 G CA 0.024 45.130 45.100 0.010 0.000 0.688 54 G HN 1.293 nan 8.290 nan 0.000 0.500 55 A N 0.141 122.964 122.820 0.005 0.000 2.302 55 A HA 0.808 5.128 4.320 -0.000 0.000 0.285 55 A C 0.606 178.190 177.584 0.001 0.000 1.105 55 A CA 0.563 52.600 52.037 -0.000 0.000 0.816 55 A CB 0.621 19.620 19.000 -0.001 0.000 1.067 55 A HN 0.677 nan 8.150 nan 0.000 0.489 56 T N 2.031 116.584 114.554 -0.001 0.000 2.845 56 T HA 0.480 4.829 4.350 -0.000 0.000 0.288 56 T C -0.101 174.599 174.700 -0.000 0.000 0.980 56 T CA 0.186 62.286 62.100 0.000 0.000 1.071 56 T CB 0.379 69.248 68.868 0.000 0.000 0.941 56 T HN 0.398 nan 8.240 nan 0.000 0.487 57 I N 2.886 123.456 120.570 0.002 0.000 2.330 57 I HA 0.498 4.668 4.170 -0.000 0.000 0.289 57 I C 0.475 176.594 176.117 0.002 0.000 1.001 57 I CA -0.767 60.534 61.300 0.002 0.000 1.193 57 I CB 1.046 39.048 38.000 0.003 0.000 1.345 57 I HN 0.655 nan 8.210 nan 0.000 0.461 58 A N 4.351 127.173 122.820 0.003 0.000 2.303 58 A HA 0.484 4.803 4.320 -0.000 0.000 0.317 58 A C 0.934 178.521 177.584 0.004 0.000 1.149 58 A CA -0.370 51.669 52.037 0.003 0.000 0.822 58 A CB 1.025 20.027 19.000 0.004 0.000 1.131 58 A HN 0.725 nan 8.150 nan 0.000 0.493 59 S N -0.237 115.465 115.700 0.003 0.000 2.371 59 S HA -0.016 4.454 4.470 -0.000 0.000 0.224 59 S C 1.264 175.866 174.600 0.003 0.000 1.029 59 S CA 1.597 59.799 58.200 0.003 0.000 0.978 59 S CB -0.263 62.939 63.200 0.003 0.000 0.833 59 S HN 1.123 nan 8.310 nan 0.000 0.466 60 T N -1.973 112.583 114.554 0.004 0.000 2.773 60 T HA 0.815 5.165 4.350 -0.000 0.000 0.278 60 T C 1.009 175.712 174.700 0.006 0.000 1.011 60 T CA -0.270 61.832 62.100 0.004 0.000 1.014 60 T CB 1.398 70.268 68.868 0.004 0.000 1.293 60 T HN -0.012 nan 8.240 nan 0.000 0.554 61 A N 0.745 123.569 122.820 0.006 0.000 1.826 61 A HA 0.385 4.705 4.320 -0.000 0.000 0.214 61 A C 2.659 180.250 177.584 0.010 0.000 1.212 61 A CA 1.764 53.806 52.037 0.009 0.000 0.605 61 A CB -1.665 17.340 19.000 0.008 0.000 0.861 61 A HN 1.421 nan 8.150 nan 0.000 0.447 62 A N -1.134 121.691 122.820 0.009 0.000 1.948 62 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 62 A C 2.007 179.596 177.584 0.009 0.000 1.177 62 A CA 1.759 53.802 52.037 0.010 0.000 0.636 62 A CB -0.578 18.427 19.000 0.008 0.000 0.815 62 A HN 0.611 nan 8.150 nan 0.000 0.449 63 Q N -1.078 118.726 119.800 0.008 0.000 2.307 63 Q HA 0.301 4.641 4.340 -0.000 0.000 0.216 63 Q C 0.788 176.792 176.000 0.007 0.000 0.931 63 Q CA 0.467 56.274 55.803 0.007 0.000 0.953 63 Q CB -0.158 28.583 28.738 0.005 0.000 1.006 63 Q HN 0.642 nan 8.270 nan 0.000 0.472 64 A N -1.151 121.674 122.820 0.009 0.000 2.189 64 A HA 0.159 4.479 4.320 -0.000 0.000 0.177 64 A C 1.135 178.725 177.584 0.011 0.000 1.745 64 A CA -0.183 51.859 52.037 0.008 0.000 1.284 64 A CB 0.189 19.193 19.000 0.008 0.000 1.508 64 A HN 0.351 nan 8.150 nan 0.000 0.440 65 L N 0.841 122.073 121.223 0.015 0.000 2.408 65 L HA 0.045 4.385 4.340 -0.000 0.000 0.215 65 L C 2.584 179.467 176.870 0.021 0.000 1.081 65 L CA 1.213 56.065 54.840 0.021 0.000 0.840 65 L CB -0.056 42.018 42.059 0.025 0.000 1.002 65 L HN 0.456 nan 8.230 nan 0.000 0.468 66 S N 0.597 116.307 115.700 0.017 0.000 2.399 66 S HA -0.257 4.213 4.470 -0.000 0.000 0.231 66 S C 1.820 176.431 174.600 0.018 0.000 1.022 66 S CA 1.308 59.518 58.200 0.017 0.000 0.983 66 S CB -0.407 62.801 63.200 0.013 0.000 0.803 66 S HN 0.688 nan 8.310 nan 0.000 0.480 67 Q N 0.807 120.617 119.800 0.016 0.000 2.384 67 Q HA 0.485 4.825 4.340 -0.000 0.000 0.207 67 Q C 0.690 176.702 176.000 0.021 0.000 0.904 67 Q CA 0.325 56.138 55.803 0.017 0.000 0.933 67 Q CB -0.058 28.688 28.738 0.013 0.000 1.077 67 Q HN 0.539 nan 8.270 nan 0.000 0.522 68 A N 1.521 124.355 122.820 0.023 0.000 2.366 68 A HA 0.139 4.458 4.320 -0.000 0.000 0.272 68 A C 0.068 177.677 177.584 0.041 0.000 1.135 68 A CA -0.470 51.582 52.037 0.026 0.000 0.804 68 A CB 0.490 19.500 19.000 0.016 0.000 1.064 68 A HN 0.201 nan 8.150 nan 0.000 0.499 69 D N 0.997 121.430 120.400 0.055 0.000 2.194 69 D HA 0.034 4.674 4.640 -0.000 0.000 0.204 69 D C 0.292 176.648 176.300 0.093 0.000 0.964 69 D CA 1.414 55.458 54.000 0.074 0.000 0.846 69 D CB 0.203 41.054 40.800 0.086 0.000 0.962 69 D HN 0.286 nan 8.370 nan 0.000 0.490 70 V N 0.945 120.905 119.914 0.077 0.000 2.823 70 V HA 0.407 4.527 4.120 -0.000 0.000 0.312 70 V C -0.151 175.960 176.094 0.028 0.000 1.072 70 V CA -0.830 61.517 62.300 0.077 0.000 0.937 70 V CB 2.921 34.771 31.823 0.045 0.000 1.013 70 V HN -0.258 nan 8.190 nan 0.000 0.430 71 V N 2.005 121.996 119.914 0.127 0.000 2.577 71 V HA 0.485 4.605 4.120 -0.000 0.000 0.303 71 V C -1.460 174.851 176.094 0.363 0.000 1.042 71 V CA -0.578 61.812 62.300 0.150 0.000 0.872 71 V CB 2.078 33.978 31.823 0.128 0.000 0.998 71 V HN 0.843 nan 8.190 nan 0.000 0.423 72 W N 4.040 125.363 121.300 0.039 0.000 2.376 72 W HA 0.729 5.389 4.660 -0.000 0.000 0.312 72 W C 0.054 176.609 176.519 0.059 0.000 1.060 72 W CA -1.171 56.211 57.345 0.062 0.000 1.221 72 W CB 1.487 30.972 29.460 0.041 0.000 1.281 72 W HN 0.465 nan 8.180 nan 0.000 0.456 73 K N 1.291 121.840 120.400 0.248 0.000 2.443 73 K HA 0.529 4.849 4.320 -0.000 0.000 0.251 73 K C 0.149 176.785 176.600 0.060 0.000 0.972 73 K CA -0.593 55.766 56.287 0.121 0.000 0.833 73 K CB 2.455 35.011 32.500 0.094 0.000 1.317 73 K HN 0.139 nan 8.250 nan 0.000 0.441 74 V N 0.837 120.681 119.914 -0.117 0.000 2.446 74 V HA -0.007 4.113 4.120 -0.000 0.000 0.244 74 V C 0.478 176.468 176.094 -0.173 0.000 1.039 74 V CA 1.086 63.111 62.300 -0.459 0.000 1.045 74 V CB -0.008 31.447 31.823 -0.614 0.000 0.681 74 V HN 0.739 nan 8.190 nan 0.000 0.459 75 Q N -0.070 119.684 119.800 -0.076 0.000 2.416 75 Q HA 0.397 4.736 4.340 -0.000 0.000 0.281 75 Q C -0.434 175.548 176.000 -0.031 0.000 1.067 75 Q CA -0.956 54.820 55.803 -0.045 0.000 0.809 75 Q CB 1.905 30.587 28.738 -0.094 0.000 1.418 75 Q HN 0.534 nan 8.270 nan 0.000 0.411 76 R N 2.167 122.638 120.500 -0.049 0.000 2.619 76 R HA 0.128 4.467 4.340 -0.000 0.000 0.268 76 R C -2.236 174.055 176.300 -0.015 0.000 0.990 76 R CA -0.705 55.380 56.100 -0.024 0.000 1.092 76 R CB -0.439 29.832 30.300 -0.048 0.000 0.935 76 R HN 0.293 nan 8.270 nan 0.000 0.415 77 P HA 0.014 nan 4.420 nan 0.000 0.275 77 P C -0.423 176.875 177.300 -0.004 0.000 1.227 77 P CA -0.027 63.076 63.100 0.005 0.000 0.781 77 P CB 0.795 32.506 31.700 0.018 0.000 0.906 78 M N 1.959 121.555 119.600 -0.006 0.000 2.238 78 M HA 0.165 4.645 4.480 -0.000 0.000 0.347 78 M C 1.326 177.623 176.300 -0.004 0.000 1.173 78 M CA 0.255 55.549 55.300 -0.009 0.000 1.147 78 M CB 0.369 32.963 32.600 -0.010 0.000 1.547 78 M HN 0.409 nan 8.290 nan 0.000 0.455 79 T N -0.456 114.095 114.554 -0.006 0.000 2.884 79 T HA 0.584 4.934 4.350 -0.000 0.000 0.277 79 T C 1.128 175.826 174.700 -0.003 0.000 0.976 79 T CA -0.435 61.663 62.100 -0.003 0.000 0.956 79 T CB 1.180 70.046 68.868 -0.004 0.000 1.113 79 T HN 0.675 nan 8.240 nan 0.000 0.554 80 A N 0.780 123.599 122.820 -0.002 0.000 1.865 80 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 80 A C 1.980 179.563 177.584 -0.003 0.000 1.191 80 A CA 1.872 53.908 52.037 -0.002 0.000 0.623 80 A CB -1.244 17.755 19.000 -0.001 0.000 0.826 80 A HN 1.025 nan 8.150 nan 0.000 0.444 81 E N -0.578 119.620 120.200 -0.003 0.000 2.416 81 E HA 0.085 4.435 4.350 -0.000 0.000 0.189 81 E C 1.078 177.675 176.600 -0.006 0.000 1.091 81 E CA 0.676 57.074 56.400 -0.004 0.000 0.889 81 E CB 0.013 29.711 29.700 -0.004 0.000 1.015 81 E HN 0.756 nan 8.360 nan 0.000 0.479 82 E N -0.382 119.814 120.200 -0.006 0.000 2.490 82 E HA 0.181 4.531 4.350 -0.000 0.000 0.209 82 E C 0.904 177.499 176.600 -0.008 0.000 0.971 82 E CA 0.497 56.892 56.400 -0.009 0.000 0.988 82 E CB 0.606 30.300 29.700 -0.011 0.000 1.029 82 E HN 0.378 nan 8.360 nan 0.000 0.496 83 G N 0.367 109.163 108.800 -0.006 0.000 3.154 83 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.114 83 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.114 83 G C 0.056 174.953 174.900 -0.004 0.000 2.421 83 G CA -0.070 45.027 45.100 -0.006 0.000 1.271 83 G HN 0.323 nan 8.290 nan 0.000 0.371 84 T N -0.556 113.995 114.554 -0.004 0.000 2.848 84 T HA 0.571 4.921 4.350 -0.000 0.000 0.285 84 T C -1.669 173.030 174.700 -0.001 0.000 0.995 84 T CA -0.118 61.980 62.100 -0.002 0.000 0.970 84 T CB 2.474 71.340 68.868 -0.002 0.000 0.976 84 T HN 0.169 nan 8.240 nan 0.000 0.441 85 D N 2.141 122.542 120.400 0.001 0.000 2.470 85 D HA 0.179 4.818 4.640 -0.000 0.000 0.226 85 D C 0.912 177.215 176.300 0.005 0.000 1.196 85 D CA -0.106 53.895 54.000 0.002 0.000 0.979 85 D CB 0.560 41.361 40.800 0.002 0.000 1.059 85 D HN 0.715 nan 8.370 nan 0.000 0.515 86 E N 1.329 121.532 120.200 0.006 0.000 2.140 86 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 86 E C 2.099 178.708 176.600 0.014 0.000 0.973 86 E CA 0.248 56.654 56.400 0.010 0.000 0.829 86 E CB 0.413 30.119 29.700 0.010 0.000 0.781 86 E HN 0.260 nan 8.360 nan 0.000 0.466 87 V N 1.931 121.853 119.914 0.013 0.000 2.317 87 V HA -0.343 3.777 4.120 -0.000 0.000 0.251 87 V C 2.395 178.498 176.094 0.015 0.000 1.065 87 V CA 2.098 64.407 62.300 0.015 0.000 1.049 87 V CB -0.758 31.070 31.823 0.010 0.000 0.651 87 V HN 0.340 nan 8.190 nan 0.000 0.450 88 A N -0.753 122.074 122.820 0.011 0.000 2.019 88 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 88 A C 2.024 179.616 177.584 0.013 0.000 1.164 88 A CA 1.516 53.559 52.037 0.011 0.000 0.644 88 A CB -0.438 18.567 19.000 0.008 0.000 0.805 88 A HN 0.444 nan 8.150 nan 0.000 0.449 89 L N -0.201 121.031 121.223 0.015 0.000 2.291 89 L HA 0.120 4.460 4.340 -0.000 0.000 0.214 89 L C 0.866 177.749 176.870 0.021 0.000 1.120 89 L CA 0.679 55.529 54.840 0.016 0.000 0.799 89 L CB -0.596 41.473 42.059 0.015 0.000 0.925 89 L HN 0.323 nan 8.230 nan 0.000 0.446 90 I N -0.041 120.545 120.570 0.026 0.000 2.634 90 I HA -0.030 4.140 4.170 -0.000 0.000 0.284 90 I C 0.959 177.094 176.117 0.029 0.000 1.124 90 I CA -0.129 61.191 61.300 0.033 0.000 1.417 90 I CB 0.296 38.321 38.000 0.041 0.000 1.396 90 I HN 0.018 nan 8.210 nan 0.000 0.571 91 K N 5.593 126.013 120.400 0.032 0.000 2.382 91 K HA 0.014 4.334 4.320 -0.000 0.000 0.275 91 K C 0.225 176.843 176.600 0.030 0.000 1.009 91 K CA -0.254 56.050 56.287 0.029 0.000 0.970 91 K CB 0.517 33.035 32.500 0.030 0.000 0.934 91 K HN 0.571 nan 8.250 nan 0.000 0.479 92 E N 2.487 122.702 120.200 0.024 0.000 2.415 92 E HA -0.026 4.324 4.350 -0.000 0.000 0.263 92 E C 0.516 177.132 176.600 0.027 0.000 0.995 92 E CA 1.002 57.415 56.400 0.022 0.000 0.915 92 E CB 0.129 29.839 29.700 0.017 0.000 0.951 92 E HN 0.859 nan 8.360 nan 0.000 0.449 93 G N 2.539 111.356 108.800 0.028 0.000 2.179 93 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 93 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 93 G C 0.340 175.270 174.900 0.050 0.000 0.977 93 G CA 0.155 45.275 45.100 0.034 0.000 0.641 93 G HN 0.884 nan 8.290 nan 0.000 0.533 94 A N -0.418 122.435 122.820 0.055 0.000 2.366 94 A HA 0.674 4.994 4.320 -0.000 0.000 0.249 94 A C 0.628 178.273 177.584 0.102 0.000 1.084 94 A CA 0.449 52.531 52.037 0.076 0.000 0.794 94 A CB 0.886 19.927 19.000 0.069 0.000 1.034 94 A HN 1.129 nan 8.150 nan 0.000 0.491 95 V N 1.868 121.868 119.914 0.144 0.000 2.465 95 V HA 0.361 4.481 4.120 -0.000 0.000 0.279 95 V C -0.152 176.082 176.094 0.234 0.000 1.045 95 V CA -0.252 62.178 62.300 0.215 0.000 0.938 95 V CB 0.995 32.992 31.823 0.290 0.000 0.986 95 V HN 0.747 nan 8.190 nan 0.000 0.467 96 L N 6.468 127.835 121.223 0.239 0.000 2.334 96 L HA 0.769 5.109 4.340 -0.000 0.000 0.276 96 L C -0.520 176.538 176.870 0.314 0.000 1.014 96 L CA -0.184 54.797 54.840 0.235 0.000 0.815 96 L CB 1.686 43.829 42.059 0.140 0.000 1.268 96 L HN 0.670 nan 8.230 nan 0.000 0.428 97 M N 6.096 125.874 119.600 0.297 0.000 2.206 97 M HA 0.553 5.032 4.480 -0.000 0.000 0.272 97 M C -1.200 175.175 176.300 0.124 0.000 1.012 97 M CA -0.415 55.018 55.300 0.222 0.000 0.986 97 M CB 1.760 34.490 32.600 0.216 0.000 1.740 97 M HN 0.913 nan 8.290 nan 0.000 0.472 98 C N -1.132 118.232 119.300 0.106 0.000 3.233 98 C HA 0.416 4.876 4.460 -0.000 0.000 0.358 98 C C -0.824 174.292 174.990 0.210 0.000 1.461 98 C CA -1.026 58.097 59.018 0.176 0.000 1.180 98 C CB 1.650 29.485 27.740 0.157 0.000 1.604 98 C HN 0.986 nan 8.230 nan 0.000 0.437 99 H N 0.940 120.112 119.070 0.169 0.000 2.934 99 H HA 0.430 4.985 4.556 -0.000 0.000 0.273 99 H C 0.461 175.820 175.328 0.052 0.000 1.121 99 H CA -0.344 55.771 56.048 0.112 0.000 1.451 99 H CB 0.539 30.399 29.762 0.163 0.000 1.469 99 H HN 0.576 nan 8.280 nan 0.000 0.476 100 L N 3.803 125.141 121.223 0.192 0.000 2.221 100 L HA 0.139 4.479 4.340 -0.000 0.000 0.202 100 L C 1.707 178.560 176.870 -0.028 0.000 1.074 100 L CA 0.774 55.640 54.840 0.044 0.000 0.795 100 L CB -0.001 42.088 42.059 0.051 0.000 0.960 100 L HN 1.008 nan 8.230 nan 0.000 0.458 101 G N 0.137 108.967 108.800 0.049 0.000 2.221 101 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.265 101 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.265 101 G C 1.085 175.994 174.900 0.016 0.000 1.041 101 G CA 0.602 45.713 45.100 0.019 0.000 0.807 101 G HN 0.444 nan 8.290 nan 0.000 0.502 102 A N -0.326 122.511 122.820 0.029 0.000 1.896 102 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 102 A C 2.381 179.969 177.584 0.008 0.000 1.206 102 A CA 1.966 54.011 52.037 0.013 0.000 0.647 102 A CB -0.365 18.643 19.000 0.013 0.000 0.828 102 A HN 1.092 nan 8.150 nan 0.000 0.455 103 L N -0.276 120.956 121.223 0.015 0.000 2.633 103 L HA -0.076 4.264 4.340 -0.000 0.000 0.235 103 L C 2.395 179.270 176.870 0.008 0.000 1.163 103 L CA 1.384 56.231 54.840 0.011 0.000 0.859 103 L CB -0.452 41.616 42.059 0.015 0.000 0.973 103 L HN 0.747 nan 8.230 nan 0.000 0.451 104 T N -5.787 108.770 114.554 0.006 0.000 2.964 104 T HA 0.105 4.455 4.350 -0.000 0.000 0.249 104 T C 0.979 175.675 174.700 -0.008 0.000 1.000 104 T CA -0.253 61.847 62.100 -0.000 0.000 0.992 104 T CB 0.196 69.064 68.868 0.000 0.000 1.087 104 T HN 0.082 nan 8.240 nan 0.000 0.489 105 N N 1.946 120.639 118.700 -0.011 0.000 2.914 105 N HA 0.301 5.041 4.740 -0.000 0.000 0.304 105 N C 0.873 176.376 175.510 -0.011 0.000 1.727 105 N CA -0.208 52.832 53.050 -0.016 0.000 0.986 105 N CB 1.081 39.551 38.487 -0.027 0.000 1.297 105 N HN 0.356 nan 8.380 nan 0.000 0.490 106 R N 1.462 121.958 120.500 -0.008 0.000 2.091 106 R HA -0.059 4.281 4.340 -0.000 0.000 0.238 106 R C -0.906 175.390 176.300 -0.008 0.000 1.136 106 R CA 1.419 57.514 56.100 -0.007 0.000 0.959 106 R CB -0.507 29.790 30.300 -0.005 0.000 0.856 106 R HN 0.148 nan 8.270 nan 0.000 0.437 107 P HA -0.160 nan 4.420 nan 0.000 0.216 107 P C 1.408 178.703 177.300 -0.008 0.000 1.150 107 P CA 1.635 64.731 63.100 -0.008 0.000 0.843 107 P CB -0.129 31.566 31.700 -0.008 0.000 0.787 108 V N -3.705 116.204 119.914 -0.009 0.000 2.667 108 V HA -0.126 3.994 4.120 -0.000 0.000 0.252 108 V C 2.009 178.099 176.094 -0.006 0.000 1.065 108 V CA 1.448 63.744 62.300 -0.008 0.000 1.083 108 V CB -1.538 30.279 31.823 -0.011 0.000 0.692 108 V HN -0.069 nan 8.190 nan 0.000 0.468 109 V N 1.039 120.948 119.914 -0.008 0.000 2.295 109 V HA -0.235 3.884 4.120 -0.000 0.000 0.246 109 V C 2.767 178.854 176.094 -0.011 0.000 1.049 109 V CA 2.629 64.922 62.300 -0.011 0.000 1.024 109 V CB -0.791 31.025 31.823 -0.012 0.000 0.648 109 V HN 0.587 nan 8.190 nan 0.000 0.447 110 E N 0.192 120.386 120.200 -0.009 0.000 2.106 110 E HA -0.137 4.212 4.350 -0.000 0.000 0.192 110 E C 2.288 178.885 176.600 -0.006 0.000 0.984 110 E CA 1.181 57.576 56.400 -0.008 0.000 0.806 110 E CB -0.383 29.313 29.700 -0.006 0.000 0.750 110 E HN 0.588 nan 8.360 nan 0.000 0.458 111 A N 0.857 123.674 122.820 -0.005 0.000 1.978 111 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 111 A C 2.110 179.694 177.584 -0.001 0.000 1.170 111 A CA 1.119 53.154 52.037 -0.002 0.000 0.636 111 A CB -0.511 18.488 19.000 -0.001 0.000 0.810 111 A HN 0.147 nan 8.150 nan 0.000 0.448 112 L N -1.216 120.006 121.223 -0.002 0.000 2.044 112 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 112 L C 2.796 179.662 176.870 -0.006 0.000 1.075 112 L CA 1.573 56.412 54.840 -0.002 0.000 0.747 112 L CB -1.056 41.001 42.059 -0.004 0.000 0.903 112 L HN 0.315 nan 8.230 nan 0.000 0.435 113 T N 0.051 114.598 114.554 -0.011 0.000 2.624 113 T HA -0.264 4.085 4.350 -0.000 0.000 0.268 113 T C 1.850 176.546 174.700 -0.006 0.000 1.041 113 T CA 1.608 63.701 62.100 -0.012 0.000 1.159 113 T CB -0.231 68.629 68.868 -0.013 0.000 0.863 113 T HN 0.271 nan 8.240 nan 0.000 0.434 114 K N 0.756 121.154 120.400 -0.003 0.000 2.052 114 K HA -0.136 4.183 4.320 -0.000 0.000 0.215 114 K C 2.232 178.833 176.600 0.001 0.000 1.053 114 K CA 1.412 57.698 56.287 -0.001 0.000 0.934 114 K CB -0.221 32.279 32.500 0.000 0.000 0.717 114 K HN 0.282 nan 8.250 nan 0.000 0.450 115 R N 1.038 121.540 120.500 0.003 0.000 2.325 115 R HA 0.033 4.373 4.340 -0.000 0.000 0.214 115 R C -0.287 176.018 176.300 0.008 0.000 0.961 115 R CA 0.136 56.240 56.100 0.007 0.000 1.086 115 R CB 0.193 30.499 30.300 0.010 0.000 1.037 115 R HN 0.104 nan 8.270 nan 0.000 0.493 116 K N 0.097 120.499 120.400 0.004 0.000 3.071 116 K HA -0.197 4.123 4.320 -0.000 0.000 0.265 116 K C -0.300 176.304 176.600 0.006 0.000 1.060 116 K CA 0.879 57.168 56.287 0.003 0.000 0.767 116 K CB -2.330 30.174 32.500 0.007 0.000 1.241 116 K HN 0.356 nan 8.250 nan 0.000 0.486 117 I N 1.347 121.919 120.570 0.004 0.000 2.365 117 I HA 0.053 4.223 4.170 -0.000 0.000 0.291 117 I C 0.681 176.790 176.117 -0.012 0.000 1.004 117 I CA -0.350 60.957 61.300 0.012 0.000 1.311 117 I CB 1.299 39.311 38.000 0.020 0.000 1.401 117 I HN -0.060 nan 8.210 nan 0.000 0.491 118 T N 6.262 120.812 114.554 -0.007 0.000 2.729 118 T HA 0.488 4.838 4.350 -0.000 0.000 0.296 118 T C 0.035 174.664 174.700 -0.118 0.000 0.928 118 T CA -0.465 61.585 62.100 -0.082 0.000 1.045 118 T CB 0.712 69.561 68.868 -0.031 0.000 0.902 118 T HN 0.659 nan 8.240 nan 0.000 0.500 119 A N 3.804 126.486 122.820 -0.231 0.000 2.350 119 A HA 0.748 5.068 4.320 -0.000 0.000 0.324 119 A C -1.355 176.017 177.584 -0.352 0.000 1.118 119 A CA -0.770 51.173 52.037 -0.156 0.000 0.783 119 A CB 0.856 19.821 19.000 -0.058 0.000 1.236 119 A HN 0.830 nan 8.150 nan 0.000 0.457 120 Y N 1.024 121.355 120.300 0.053 0.000 2.326 120 Y HA 0.512 5.062 4.550 -0.000 0.000 0.331 120 Y C 0.610 176.477 175.900 -0.056 0.000 0.962 120 Y CA -0.407 57.699 58.100 0.009 0.000 1.167 120 Y CB 2.028 40.518 38.460 0.050 0.000 1.148 120 Y HN 0.794 nan 8.280 nan 0.000 0.463 121 A N 5.045 127.895 122.820 0.051 0.000 2.539 121 A HA 0.229 4.549 4.320 -0.000 0.000 0.306 121 A C 1.125 178.669 177.584 -0.065 0.000 1.392 121 A CA -0.427 51.620 52.037 0.016 0.000 1.060 121 A CB 0.050 19.063 19.000 0.022 0.000 1.134 121 A HN 0.887 nan 8.150 nan 0.000 0.542 122 M N 1.547 121.077 119.600 -0.116 0.000 2.202 122 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 122 M C 2.140 178.290 176.300 -0.249 0.000 1.063 122 M CA 1.643 56.779 55.300 -0.272 0.000 1.097 122 M CB -0.777 31.632 32.600 -0.318 0.000 1.382 122 M HN 0.944 nan 8.290 nan 0.000 0.413 123 E N 0.532 120.624 120.200 -0.180 0.000 2.347 123 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 123 E C 1.459 177.994 176.600 -0.108 0.000 1.008 123 E CA 0.807 57.089 56.400 -0.197 0.000 0.852 123 E CB -0.707 28.857 29.700 -0.226 0.000 0.783 123 E HN 0.497 nan 8.360 nan 0.000 0.505 124 L N 1.102 122.278 121.223 -0.078 0.000 2.688 124 L HA 0.227 4.567 4.340 -0.000 0.000 0.234 124 L C 0.880 177.713 176.870 -0.062 0.000 1.192 124 L CA -0.610 54.201 54.840 -0.049 0.000 0.984 124 L CB -0.282 41.766 42.059 -0.019 0.000 1.232 124 L HN 0.056 nan 8.230 nan 0.000 0.465 125 M N 2.927 122.463 119.600 -0.107 0.000 2.327 125 M HA 0.134 4.613 4.480 -0.000 0.000 0.353 125 M C -1.983 174.288 176.300 -0.048 0.000 1.539 125 M CA -1.580 53.659 55.300 -0.102 0.000 1.039 125 M CB -0.006 32.503 32.600 -0.151 0.000 1.967 125 M HN -0.171 nan 8.290 nan 0.000 0.459 126 P HA 0.113 nan 4.420 nan 0.000 0.268 126 P C -1.230 176.066 177.300 -0.006 0.000 1.204 126 P CA -0.162 62.938 63.100 0.001 0.000 0.768 126 P CB 0.324 32.038 31.700 0.023 0.000 0.842 127 A N 5.374 128.188 122.820 -0.009 0.000 2.990 127 A HA 0.371 4.691 4.320 -0.000 0.000 0.282 127 A C 0.818 178.400 177.584 -0.004 0.000 1.688 127 A CA -0.525 51.505 52.037 -0.012 0.000 1.391 127 A CB -1.447 17.545 19.000 -0.013 0.000 1.112 127 A HN 0.605 nan 8.150 nan 0.000 0.588 128 I N -2.452 118.118 120.570 -0.001 0.000 2.863 128 I HA 0.510 4.680 4.170 -0.000 0.000 0.311 128 I C 0.970 177.086 176.117 -0.001 0.000 1.026 128 I CA -0.849 60.452 61.300 0.003 0.000 1.077 128 I CB 1.697 39.704 38.000 0.011 0.000 1.262 128 I HN 0.107 nan 8.210 nan 0.000 0.461 129 S N 2.043 117.742 115.700 -0.002 0.000 2.356 129 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 129 S C 1.793 176.390 174.600 -0.005 0.000 1.032 129 S CA 1.889 60.086 58.200 -0.005 0.000 1.005 129 S CB -0.546 62.651 63.200 -0.005 0.000 0.867 129 S HN 0.822 nan 8.310 nan 0.000 0.449 130 R N 1.766 122.265 120.500 -0.002 0.000 2.148 130 R HA 0.162 4.502 4.340 -0.000 0.000 0.227 130 R C 1.732 178.033 176.300 0.001 0.000 1.103 130 R CA 1.236 57.334 56.100 -0.002 0.000 0.983 130 R CB -0.386 29.914 30.300 -0.001 0.000 0.874 130 R HN 0.320 nan 8.270 nan 0.000 0.451 131 A N 1.020 123.844 122.820 0.007 0.000 2.337 131 A HA 0.107 4.427 4.320 -0.000 0.000 0.227 131 A C 1.500 179.076 177.584 -0.013 0.000 1.259 131 A CA -0.281 51.764 52.037 0.014 0.000 0.870 131 A CB 0.006 19.025 19.000 0.033 0.000 0.927 131 A HN 0.406 nan 8.150 nan 0.000 0.497 132 Q N 0.077 119.866 119.800 -0.020 0.000 2.172 132 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 132 Q C 2.084 178.056 176.000 -0.046 0.000 0.964 132 Q CA 1.553 57.336 55.803 -0.033 0.000 0.855 132 Q CB -0.167 28.555 28.738 -0.026 0.000 0.918 132 Q HN 0.797 nan 8.270 nan 0.000 0.444 133 S N -0.294 115.384 115.700 -0.037 0.000 2.555 133 S HA -0.007 4.462 4.470 -0.000 0.000 0.230 133 S C 1.641 176.202 174.600 -0.066 0.000 0.978 133 S CA 0.591 58.764 58.200 -0.045 0.000 0.934 133 S CB -0.065 63.117 63.200 -0.029 0.000 0.766 133 S HN 0.281 nan 8.310 nan 0.000 0.533 134 M N 0.637 120.197 119.600 -0.066 0.000 2.414 134 M HA 0.302 4.782 4.480 -0.000 0.000 0.251 134 M C -0.049 176.137 176.300 -0.190 0.000 1.116 134 M CA -0.093 55.147 55.300 -0.100 0.000 1.056 134 M CB -0.068 32.529 32.600 -0.005 0.000 1.388 134 M HN 0.085 nan 8.290 nan 0.000 0.487 135 D N 1.760 122.067 120.400 -0.155 0.000 2.371 135 D HA 0.117 4.757 4.640 -0.000 0.000 0.256 135 D C 1.136 177.302 176.300 -0.223 0.000 1.193 135 D CA 0.049 53.943 54.000 -0.176 0.000 0.881 135 D CB 0.860 41.592 40.800 -0.113 0.000 1.143 135 D HN 0.328 nan 8.370 nan 0.000 0.473 136 I N 1.070 121.460 120.570 -0.300 0.000 2.585 136 I HA -0.034 4.136 4.170 -0.000 0.000 0.254 136 I C 1.695 177.702 176.117 -0.182 0.000 1.129 136 I CA 0.122 61.219 61.300 -0.339 0.000 1.455 136 I CB -0.182 37.486 38.000 -0.553 0.000 1.111 136 I HN 0.319 nan 8.210 nan 0.000 0.433 137 L N 0.969 122.085 121.223 -0.178 0.000 2.013 137 L HA -0.205 4.134 4.340 -0.000 0.000 0.212 137 L C 2.917 179.751 176.870 -0.060 0.000 1.073 137 L CA 1.920 56.693 54.840 -0.112 0.000 0.753 137 L CB -0.757 41.240 42.059 -0.103 0.000 0.890 137 L HN 0.376 nan 8.230 nan 0.000 0.432 138 S N -0.509 115.151 115.700 -0.068 0.000 2.355 138 S HA -0.166 4.304 4.470 -0.000 0.000 0.222 138 S C 2.265 176.846 174.600 -0.031 0.000 1.031 138 S CA 1.488 59.663 58.200 -0.041 0.000 0.993 138 S CB -0.183 62.989 63.200 -0.046 0.000 0.859 138 S HN 0.612 nan 8.310 nan 0.000 0.453 139 S N 0.462 116.131 115.700 -0.051 0.000 2.383 139 S HA -0.072 4.398 4.470 -0.000 0.000 0.227 139 S C 1.910 176.515 174.600 0.008 0.000 1.026 139 S CA 0.748 58.929 58.200 -0.032 0.000 0.981 139 S CB -0.474 62.688 63.200 -0.063 0.000 0.818 139 S HN 0.442 nan 8.310 nan 0.000 0.472 140 Q N 1.651 121.464 119.800 0.023 0.000 2.089 140 Q HA 0.077 4.417 4.340 -0.000 0.000 0.195 140 Q C 2.713 178.746 176.000 0.055 0.000 0.963 140 Q CA 1.723 57.566 55.803 0.066 0.000 0.834 140 Q CB -0.887 27.918 28.738 0.111 0.000 0.906 140 Q HN 0.808 nan 8.270 nan 0.000 0.452 141 S N 0.918 116.642 115.700 0.040 0.000 2.515 141 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 141 S C 1.553 176.183 174.600 0.050 0.000 0.987 141 S CA 0.906 59.134 58.200 0.046 0.000 0.936 141 S CB -0.302 62.920 63.200 0.036 0.000 0.766 141 S HN 0.347 nan 8.310 nan 0.000 0.528 142 N N 1.824 120.550 118.700 0.042 0.000 2.084 142 N HA -0.055 4.685 4.740 -0.000 0.000 0.190 142 N C 1.715 177.273 175.510 0.080 0.000 1.030 142 N CA 1.467 54.547 53.050 0.050 0.000 0.849 142 N CB -0.273 38.231 38.487 0.028 0.000 1.012 142 N HN 0.462 nan 8.380 nan 0.000 0.423 143 L N 0.781 122.050 121.223 0.077 0.000 2.201 143 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 143 L C 2.679 179.641 176.870 0.154 0.000 1.105 143 L CA 0.749 55.660 54.840 0.119 0.000 0.775 143 L CB -0.379 41.726 42.059 0.077 0.000 0.913 143 L HN 0.204 nan 8.230 nan 0.000 0.440 144 A N 0.528 123.408 122.820 0.102 0.000 1.902 144 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 144 A C 2.428 180.061 177.584 0.083 0.000 1.181 144 A CA 1.740 53.827 52.037 0.083 0.000 0.623 144 A CB -1.195 17.846 19.000 0.067 0.000 0.818 144 A HN 0.423 nan 8.150 nan 0.000 0.443 145 G N -1.583 107.274 108.800 0.094 0.000 2.418 145 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 145 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 145 G C 1.554 176.516 174.900 0.103 0.000 1.158 145 G CA 1.325 46.479 45.100 0.090 0.000 0.771 145 G HN 0.641 nan 8.290 nan 0.000 0.545 146 Y N 1.162 121.476 120.300 0.022 0.000 2.163 146 Y HA -0.000 4.550 4.550 -0.000 0.000 0.288 146 Y C 2.902 178.806 175.900 0.007 0.000 1.136 146 Y CA 1.755 59.864 58.100 0.013 0.000 1.147 146 Y CB -0.165 38.299 38.460 0.005 0.000 0.987 146 Y HN -0.007 nan 8.280 nan 0.000 0.509 147 R N 0.946 121.380 120.500 -0.110 0.000 2.091 147 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 147 R C 2.439 178.634 176.300 -0.175 0.000 1.136 147 R CA 1.301 57.280 56.100 -0.202 0.000 0.959 147 R CB -1.236 29.049 30.300 -0.024 0.000 0.856 147 R HN 0.551 nan 8.270 nan 0.000 0.437 148 A N 0.154 122.934 122.820 -0.068 0.000 1.903 148 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 148 A C 2.441 180.006 177.584 -0.031 0.000 1.191 148 A CA 2.098 54.128 52.037 -0.011 0.000 0.638 148 A CB -0.714 18.302 19.000 0.028 0.000 0.823 148 A HN 0.176 nan 8.150 nan 0.000 0.451 149 V N 0.405 120.267 119.914 -0.086 0.000 2.427 149 V HA -0.206 3.913 4.120 -0.000 0.000 0.248 149 V C 2.406 178.361 176.094 -0.233 0.000 1.051 149 V CA 1.516 63.765 62.300 -0.085 0.000 1.048 149 V CB -0.650 31.130 31.823 -0.071 0.000 0.666 149 V HN 0.511 nan 8.190 nan 0.000 0.456 150 I N 0.349 120.721 120.570 -0.331 0.000 2.226 150 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 150 I C 2.300 178.337 176.117 -0.133 0.000 1.100 150 I CA 1.616 62.727 61.300 -0.314 0.000 1.374 150 I CB -1.229 36.520 38.000 -0.420 0.000 1.057 150 I HN 0.337 nan 8.210 nan 0.000 0.413 151 D N 0.997 121.354 120.400 -0.071 0.000 2.097 151 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 151 D C 2.268 178.656 176.300 0.147 0.000 0.989 151 D CA 1.570 55.612 54.000 0.070 0.000 0.827 151 D CB -0.569 40.306 40.800 0.125 0.000 0.966 151 D HN 0.346 nan 8.370 nan 0.000 0.456 152 G N 1.093 109.953 108.800 0.100 0.000 2.491 152 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.218 152 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.218 152 G C 1.761 176.807 174.900 0.243 0.000 1.180 152 G CA 1.834 47.033 45.100 0.165 0.000 0.774 152 G HN 0.410 nan 8.290 nan 0.000 0.562 153 A N -0.140 122.697 122.820 0.028 0.000 1.917 153 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 153 A C 2.269 179.944 177.584 0.152 0.000 1.182 153 A CA 2.016 53.997 52.037 -0.092 0.000 0.633 153 A CB -0.778 17.863 19.000 -0.598 0.000 0.819 153 A HN 0.523 nan 8.150 nan 0.000 0.448 154 Y N 0.550 120.858 120.300 0.013 0.000 2.145 154 Y HA -0.155 4.395 4.550 -0.000 0.000 0.286 154 Y C 2.287 178.249 175.900 0.103 0.000 1.145 154 Y CA 2.100 60.226 58.100 0.043 0.000 1.148 154 Y CB 0.005 38.476 38.460 0.018 0.000 0.981 154 Y HN 0.317 nan 8.280 nan 0.000 0.507 155 E N -0.407 119.924 120.200 0.218 0.000 2.274 155 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 155 E C -0.076 176.641 176.600 0.195 0.000 0.996 155 E CA 0.283 56.774 56.400 0.151 0.000 0.840 155 E CB -0.474 29.335 29.700 0.183 0.000 0.772 155 E HN 0.208 nan 8.360 nan 0.000 0.491 156 F N 1.122 121.112 119.950 0.066 0.000 2.438 156 F HA 0.272 4.799 4.527 -0.000 0.000 0.356 156 F C 1.136 176.954 175.800 0.030 0.000 1.099 156 F CA -1.171 56.878 58.000 0.082 0.000 1.185 156 F CB 1.054 40.176 39.000 0.205 0.000 1.115 156 F HN -0.157 nan 8.300 nan 0.000 0.526 157 A N 6.723 129.424 122.820 -0.198 0.000 2.259 157 A HA 0.178 4.498 4.320 -0.000 0.000 0.208 157 A C 0.945 178.269 177.584 -0.433 0.000 1.201 157 A CA 0.208 52.087 52.037 -0.264 0.000 0.824 157 A CB -0.320 18.573 19.000 -0.179 0.000 0.838 157 A HN 0.712 nan 8.150 nan 0.000 0.485 158 R N -1.339 118.649 120.500 -0.853 0.000 2.854 158 R HA 0.653 4.993 4.340 -0.000 0.000 0.271 158 R C -0.242 175.909 176.300 -0.248 0.000 0.996 158 R CA -0.376 55.326 56.100 -0.663 0.000 0.961 158 R CB 1.630 31.341 30.300 -0.981 0.000 1.182 158 R HN 0.217 nan 8.270 nan 0.000 0.479 159 A N 1.129 123.924 122.820 -0.042 0.000 2.371 159 A HA 0.215 4.534 4.320 -0.000 0.000 0.257 159 A C 0.208 177.983 177.584 0.318 0.000 1.089 159 A CA -0.185 51.943 52.037 0.152 0.000 0.794 159 A CB 0.100 19.154 19.000 0.089 0.000 1.029 159 A HN 0.695 nan 8.150 nan 0.000 0.488 160 F N 1.712 121.747 119.950 0.141 0.000 2.098 160 F HA 0.049 4.576 4.527 -0.000 0.000 0.294 160 F C -0.921 174.937 175.800 0.097 0.000 1.107 160 F CA 0.890 58.980 58.000 0.149 0.000 1.234 160 F CB -0.821 38.246 39.000 0.112 0.000 1.002 160 F HN 0.354 nan 8.300 nan 0.000 0.472 161 P HA 0.053 nan 4.420 nan 0.000 0.276 161 P C -0.468 176.888 177.300 0.092 0.000 1.261 161 P CA -0.381 62.804 63.100 0.143 0.000 0.800 161 P CB 0.761 32.535 31.700 0.123 0.000 1.066 162 M N 1.316 120.954 119.600 0.062 0.000 2.211 162 M HA 0.308 4.788 4.480 -0.000 0.000 0.356 162 M C -0.575 175.749 176.300 0.040 0.000 1.216 162 M CA 0.504 55.829 55.300 0.042 0.000 1.134 162 M CB -0.061 32.558 32.600 0.031 0.000 1.564 162 M HN 0.215 nan 8.290 nan 0.000 0.463 163 M N 6.154 125.773 119.600 0.031 0.000 2.151 163 M HA 0.403 4.883 4.480 -0.000 0.000 0.290 163 M C -1.479 174.831 176.300 0.017 0.000 0.965 163 M CA -0.302 55.014 55.300 0.026 0.000 0.930 163 M CB 2.121 34.737 32.600 0.026 0.000 1.560 163 M HN 0.689 nan 8.290 nan 0.000 0.438 164 M N 2.929 122.538 119.600 0.016 0.000 2.157 164 M HA 0.495 4.975 4.480 -0.000 0.000 0.354 164 M C 0.186 176.493 176.300 0.010 0.000 1.170 164 M CA -0.283 55.024 55.300 0.011 0.000 1.060 164 M CB 1.495 34.101 32.600 0.011 0.000 1.615 164 M HN 0.716 nan 8.290 nan 0.000 0.460 165 T N -0.790 113.769 114.554 0.007 0.000 2.742 165 T HA 0.688 5.037 4.350 -0.000 0.000 0.282 165 T C 0.893 175.595 174.700 0.004 0.000 1.025 165 T CA -0.414 61.689 62.100 0.006 0.000 1.020 165 T CB 1.273 70.144 68.868 0.005 0.000 1.317 165 T HN 0.566 nan 8.240 nan 0.000 0.538 166 A N 0.128 122.950 122.820 0.003 0.000 2.024 166 A HA 0.378 4.697 4.320 -0.000 0.000 0.220 166 A C 1.881 179.465 177.584 0.001 0.000 1.164 166 A CA 1.534 53.573 52.037 0.002 0.000 0.643 166 A CB -1.170 17.831 19.000 0.002 0.000 0.806 166 A HN 1.483 nan 8.150 nan 0.000 0.451 167 A N -1.236 121.584 122.820 0.000 0.000 2.855 167 A HA 0.564 4.884 4.320 -0.000 0.000 0.301 167 A C 0.827 178.410 177.584 -0.001 0.000 1.076 167 A CA 0.630 52.667 52.037 -0.001 0.000 1.004 167 A CB -0.884 18.114 19.000 -0.002 0.000 1.152 167 A HN 2.055 nan 8.150 nan 0.000 0.531 168 G N -0.872 107.928 108.800 -0.000 0.000 2.498 168 G HA2 0.199 4.159 3.960 -0.000 0.000 0.651 168 G HA3 0.199 4.159 3.960 -0.000 0.000 0.651 168 G C -0.535 174.366 174.900 0.001 0.000 1.284 168 G CA -0.357 44.743 45.100 -0.000 0.000 0.950 168 G HN 0.748 nan 8.290 nan 0.000 0.511 169 T N 0.237 114.791 114.554 0.001 0.000 2.861 169 T HA 0.670 5.020 4.350 -0.000 0.000 0.287 169 T C 0.358 175.059 174.700 0.002 0.000 1.003 169 T CA 0.137 62.239 62.100 0.004 0.000 0.977 169 T CB 1.560 70.431 68.868 0.006 0.000 0.996 169 T HN 1.826 nan 8.240 nan 0.000 0.448 170 V N 2.101 122.016 119.914 0.003 0.000 2.509 170 V HA 0.693 4.812 4.120 -0.000 0.000 0.284 170 V C -2.405 173.695 176.094 0.009 0.000 1.047 170 V CA -2.381 59.920 62.300 0.001 0.000 0.952 170 V CB 0.608 32.428 31.823 -0.005 0.000 0.988 170 V HN 0.610 nan 8.190 nan 0.000 0.469 171 P HA 0.380 nan 4.420 nan 0.000 0.274 171 P C -2.725 174.589 177.300 0.023 0.000 1.256 171 P CA -1.561 61.547 63.100 0.014 0.000 0.795 171 P CB 0.075 31.782 31.700 0.011 0.000 1.038 172 P HA 0.176 nan 4.420 nan 0.000 0.276 172 P C -0.585 176.711 177.300 -0.006 0.000 1.244 172 P CA -0.282 62.828 63.100 0.017 0.000 0.801 172 P CB 0.446 32.151 31.700 0.008 0.000 1.006 173 A N 2.950 125.734 122.820 -0.061 0.000 2.425 173 A HA 0.265 4.584 4.320 -0.000 0.000 0.249 173 A C 0.357 177.806 177.584 -0.225 0.000 1.084 173 A CA -0.401 51.535 52.037 -0.168 0.000 0.781 173 A CB -0.129 18.547 19.000 -0.540 0.000 1.019 173 A HN 0.442 nan 8.150 nan 0.000 0.490 174 R N 1.633 122.012 120.500 -0.201 0.000 2.229 174 R HA 0.469 4.809 4.340 -0.000 0.000 0.332 174 R C -1.133 175.039 176.300 -0.212 0.000 0.989 174 R CA -0.438 55.564 56.100 -0.163 0.000 0.842 174 R CB 1.320 31.561 30.300 -0.098 0.000 1.119 174 R HN 0.470 nan 8.270 nan 0.000 0.456 175 V N 4.666 124.471 119.914 -0.182 0.000 2.630 175 V HA 0.467 4.587 4.120 -0.000 0.000 0.305 175 V C -0.098 175.938 176.094 -0.096 0.000 1.046 175 V CA -0.879 61.332 62.300 -0.148 0.000 0.934 175 V CB 2.050 33.809 31.823 -0.108 0.000 1.003 175 V HN 0.613 nan 8.190 nan 0.000 0.451 176 L N 3.843 125.027 121.223 -0.066 0.000 2.441 176 L HA 0.577 4.917 4.340 -0.000 0.000 0.270 176 L C -1.282 175.563 176.870 -0.041 0.000 0.973 176 L CA -0.452 54.329 54.840 -0.098 0.000 0.842 176 L CB 1.929 43.936 42.059 -0.087 0.000 1.239 176 L HN 0.450 nan 8.230 nan 0.000 0.406 177 V N 4.984 124.837 119.914 -0.102 0.000 2.347 177 V HA 0.351 4.471 4.120 -0.000 0.000 0.280 177 V C -0.337 175.703 176.094 -0.090 0.000 1.021 177 V CA -0.300 61.997 62.300 -0.005 0.000 0.847 177 V CB 1.207 33.039 31.823 0.015 0.000 0.990 177 V HN 0.411 nan 8.190 nan 0.000 0.444 178 F N 3.043 122.982 119.950 -0.018 0.000 2.420 178 F HA 0.660 5.187 4.527 -0.000 0.000 0.352 178 F C 1.026 176.828 175.800 0.003 0.000 1.108 178 F CA 0.227 58.216 58.000 -0.019 0.000 1.162 178 F CB 1.212 40.199 39.000 -0.022 0.000 1.118 178 F HN 0.766 nan 8.300 nan 0.000 0.510 179 G N 2.104 110.990 108.800 0.142 0.000 2.977 179 G HA2 -0.008 3.951 3.960 -0.000 0.000 0.686 179 G HA3 -0.008 3.951 3.960 -0.000 0.000 0.686 179 G C -1.379 173.575 174.900 0.090 0.000 1.088 179 G CA -0.968 44.199 45.100 0.112 0.000 0.845 179 G HN 0.715 nan 8.290 nan 0.000 0.565 180 V N 4.202 124.167 119.914 0.085 0.000 2.276 180 V HA 0.705 4.825 4.120 -0.000 0.000 0.268 180 V C 1.167 177.297 176.094 0.060 0.000 1.032 180 V CA 0.377 62.722 62.300 0.075 0.000 0.810 180 V CB 0.536 32.413 31.823 0.091 0.000 1.060 180 V HN 1.410 nan 8.190 nan 0.000 0.446 181 G N 1.887 110.719 108.800 0.053 0.000 2.782 181 G HA2 0.434 4.394 3.960 -0.000 0.000 0.201 181 G HA3 0.434 4.394 3.960 -0.000 0.000 0.201 181 G C 1.029 175.952 174.900 0.038 0.000 1.374 181 G CA 0.025 45.149 45.100 0.040 0.000 1.039 181 G HN 0.228 nan 8.290 nan 0.000 0.576 182 V N 1.017 120.949 119.914 0.030 0.000 2.407 182 V HA -0.122 3.998 4.120 -0.000 0.000 0.248 182 V C 3.201 179.320 176.094 0.042 0.000 1.055 182 V CA 2.476 64.793 62.300 0.029 0.000 1.049 182 V CB -1.057 30.778 31.823 0.019 0.000 0.662 182 V HN 0.721 nan 8.190 nan 0.000 0.455 183 A N 0.735 123.584 122.820 0.047 0.000 1.854 183 A HA 0.013 4.332 4.320 -0.000 0.000 0.214 183 A C 2.463 180.085 177.584 0.063 0.000 1.192 183 A CA 1.714 53.786 52.037 0.058 0.000 0.611 183 A CB -1.347 17.687 19.000 0.058 0.000 0.832 183 A HN 0.487 nan 8.150 nan 0.000 0.442 184 G N 0.128 108.965 108.800 0.062 0.000 2.491 184 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 184 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 184 G C 1.568 176.504 174.900 0.061 0.000 1.180 184 G CA 1.209 46.347 45.100 0.065 0.000 0.774 184 G HN 0.420 nan 8.290 nan 0.000 0.562 185 L N -0.309 120.947 121.223 0.056 0.000 2.079 185 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 185 L C 2.979 179.885 176.870 0.058 0.000 1.081 185 L CA 1.467 56.338 54.840 0.052 0.000 0.752 185 L CB -0.322 41.762 42.059 0.041 0.000 0.896 185 L HN 0.252 nan 8.230 nan 0.000 0.433 186 Q N -0.159 119.681 119.800 0.066 0.000 2.172 186 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 186 Q C 2.145 178.205 176.000 0.101 0.000 0.964 186 Q CA 1.644 57.499 55.803 0.086 0.000 0.855 186 Q CB -0.154 28.642 28.738 0.096 0.000 0.918 186 Q HN 0.429 nan 8.270 nan 0.000 0.444 187 A N 0.441 123.313 122.820 0.086 0.000 1.845 187 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 187 A C 2.106 179.740 177.584 0.082 0.000 1.195 187 A CA 1.649 53.733 52.037 0.079 0.000 0.616 187 A CB -0.959 18.084 19.000 0.071 0.000 0.832 187 A HN 0.439 nan 8.150 nan 0.000 0.443 188 I N -0.017 120.595 120.570 0.071 0.000 2.113 188 I HA -0.396 3.774 4.170 -0.000 0.000 0.242 188 I C 2.996 179.157 176.117 0.073 0.000 1.064 188 I CA 1.471 62.809 61.300 0.064 0.000 1.320 188 I CB -0.491 37.541 38.000 0.052 0.000 1.028 188 I HN 0.394 nan 8.210 nan 0.000 0.406 189 A N 0.325 123.190 122.820 0.074 0.000 1.892 189 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 189 A C 2.388 180.029 177.584 0.095 0.000 1.188 189 A CA 2.784 54.867 52.037 0.076 0.000 0.631 189 A CB -1.231 17.812 19.000 0.073 0.000 0.822 189 A HN 0.473 nan 8.150 nan 0.000 0.447 190 T N 0.098 114.720 114.554 0.114 0.000 2.812 190 T HA 0.109 4.458 4.350 -0.000 0.000 0.264 190 T C 2.230 177.000 174.700 0.116 0.000 1.042 190 T CA 1.347 63.520 62.100 0.123 0.000 1.140 190 T CB -0.465 68.473 68.868 0.117 0.000 0.870 190 T HN 0.600 nan 8.240 nan 0.000 0.445 191 A N 1.735 124.638 122.820 0.139 0.000 1.877 191 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 191 A C 2.282 179.977 177.584 0.184 0.000 1.186 191 A CA 1.680 53.849 52.037 0.220 0.000 0.620 191 A CB -0.464 18.641 19.000 0.175 0.000 0.822 191 A HN 0.389 nan 8.150 nan 0.000 0.443 192 K N -0.362 120.108 120.400 0.116 0.000 2.116 192 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 192 K C 2.346 179.001 176.600 0.090 0.000 1.052 192 K CA 1.064 57.405 56.287 0.090 0.000 0.952 192 K CB -0.141 32.397 32.500 0.062 0.000 0.729 192 K HN 0.636 nan 8.250 nan 0.000 0.446 193 R N 0.410 120.964 120.500 0.090 0.000 2.152 193 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 193 R C 1.860 178.216 176.300 0.094 0.000 1.117 193 R CA 0.900 57.049 56.100 0.081 0.000 0.981 193 R CB -0.385 29.961 30.300 0.076 0.000 0.870 193 R HN 0.065 nan 8.270 nan 0.000 0.451 194 L N 0.403 121.701 121.223 0.125 0.000 2.217 194 L HA 0.120 4.460 4.340 -0.000 0.000 0.211 194 L C 1.464 178.440 176.870 0.176 0.000 1.107 194 L CA 2.240 57.169 54.840 0.149 0.000 0.783 194 L CB -0.281 41.899 42.059 0.201 0.000 0.919 194 L HN 0.666 nan 8.230 nan 0.000 0.442 195 G N -2.743 106.152 108.800 0.158 0.000 2.205 195 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.180 195 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.180 195 G C 0.514 175.472 174.900 0.097 0.000 1.004 195 G CA 0.090 45.262 45.100 0.119 0.000 0.670 195 G HN 0.693 nan 8.290 nan 0.000 0.496 196 A N 0.066 122.950 122.820 0.108 0.000 2.332 196 A HA 0.689 5.008 4.320 -0.000 0.000 0.258 196 A C 0.707 178.285 177.584 -0.009 0.000 1.087 196 A CA 0.221 52.254 52.037 -0.006 0.000 0.802 196 A CB 0.831 19.756 19.000 -0.126 0.000 1.042 196 A HN 1.080 nan 8.150 nan 0.000 0.489 197 V N 2.241 122.129 119.914 -0.044 0.000 2.405 197 V HA 0.199 4.319 4.120 -0.000 0.000 0.264 197 V C -0.022 176.043 176.094 -0.048 0.000 1.048 197 V CA -0.045 62.235 62.300 -0.034 0.000 0.966 197 V CB 0.546 32.346 31.823 -0.038 0.000 1.015 197 V HN 0.517 nan 8.190 nan 0.000 0.477 198 V N 7.103 127.002 119.914 -0.025 0.000 2.394 198 V HA 0.482 4.602 4.120 -0.000 0.000 0.282 198 V C 0.226 176.297 176.094 -0.038 0.000 1.031 198 V CA -0.522 61.762 62.300 -0.028 0.000 0.881 198 V CB 1.481 33.307 31.823 0.004 0.000 0.982 198 V HN 0.700 nan 8.190 nan 0.000 0.451 199 M N 3.768 123.326 119.600 -0.069 0.000 2.578 199 M HA 0.881 5.361 4.480 -0.000 0.000 0.321 199 M C -0.177 176.045 176.300 -0.130 0.000 1.182 199 M CA -0.481 54.758 55.300 -0.102 0.000 0.965 199 M CB 1.849 34.367 32.600 -0.136 0.000 1.694 199 M HN 0.744 nan 8.290 nan 0.000 0.461 200 A N 0.856 123.576 122.820 -0.167 0.000 2.604 200 A HA 0.803 5.123 4.320 -0.000 0.000 0.295 200 A C -0.946 176.428 177.584 -0.350 0.000 1.067 200 A CA -0.552 51.367 52.037 -0.197 0.000 0.683 200 A CB 2.001 20.975 19.000 -0.044 0.000 1.281 200 A HN 0.767 nan 8.150 nan 0.000 0.407 201 T N -0.148 114.165 114.554 -0.402 0.000 2.883 201 T HA 0.687 5.036 4.350 -0.000 0.000 0.301 201 T C -2.260 172.324 174.700 -0.194 0.000 1.158 201 T CA -0.263 61.514 62.100 -0.539 0.000 1.007 201 T CB 1.887 70.391 68.868 -0.605 0.000 1.186 201 T HN 0.916 nan 8.240 nan 0.000 0.499 202 D N 0.603 120.973 120.400 -0.049 0.000 2.663 202 D HA 0.214 4.854 4.640 -0.000 0.000 0.233 202 D C 1.080 177.482 176.300 0.171 0.000 1.240 202 D CA -0.165 53.908 54.000 0.123 0.000 0.774 202 D CB 1.862 42.784 40.800 0.203 0.000 1.443 202 D HN 0.470 nan 8.370 nan 0.000 0.441 203 V N 0.658 120.644 119.914 0.120 0.000 3.217 203 V HA 0.290 4.409 4.120 -0.000 0.000 0.264 203 V C 1.090 177.247 176.094 0.104 0.000 1.135 203 V CA 0.592 62.956 62.300 0.105 0.000 1.142 203 V CB -0.492 31.374 31.823 0.072 0.000 0.754 203 V HN 0.302 nan 8.190 nan 0.000 0.484 204 R N -0.310 120.254 120.500 0.107 0.000 2.679 204 R HA 0.554 4.893 4.340 -0.000 0.000 0.269 204 R C 1.482 177.808 176.300 0.043 0.000 1.076 204 R CA 0.404 56.543 56.100 0.066 0.000 1.160 204 R CB 0.989 31.320 30.300 0.052 0.000 1.054 204 R HN 0.402 nan 8.270 nan 0.000 0.507 205 A N 1.555 124.373 122.820 -0.004 0.000 1.843 205 A HA 0.034 4.354 4.320 -0.000 0.000 0.213 205 A C 1.575 179.086 177.584 -0.121 0.000 1.239 205 A CA 1.142 53.150 52.037 -0.048 0.000 0.606 205 A CB -0.657 18.325 19.000 -0.031 0.000 0.903 205 A HN 0.725 nan 8.150 nan 0.000 0.455 206 A N -0.257 122.507 122.820 -0.093 0.000 2.236 206 A HA 0.243 4.563 4.320 -0.000 0.000 0.214 206 A C 1.644 179.143 177.584 -0.141 0.000 1.287 206 A CA 1.258 53.227 52.037 -0.114 0.000 0.909 206 A CB -1.035 17.925 19.000 -0.068 0.000 0.839 206 A HN 0.443 nan 8.150 nan 0.000 0.486 207 T N -0.180 114.264 114.554 -0.182 0.000 2.770 207 T HA -0.111 4.239 4.350 -0.000 0.000 0.263 207 T C 1.949 176.454 174.700 -0.325 0.000 1.039 207 T CA 1.424 63.431 62.100 -0.156 0.000 1.142 207 T CB -0.128 68.739 68.868 -0.001 0.000 0.868 207 T HN 0.678 nan 8.240 nan 0.000 0.435 208 K N 1.297 121.190 120.400 -0.846 0.000 2.052 208 K HA -0.276 4.044 4.320 -0.000 0.000 0.215 208 K C 2.318 178.725 176.600 -0.322 0.000 1.053 208 K CA 2.073 57.778 56.287 -0.971 0.000 0.934 208 K CB -0.174 31.676 32.500 -1.084 0.000 0.717 208 K HN 0.422 nan 8.250 nan 0.000 0.450 209 E N 0.199 120.253 120.200 -0.243 0.000 2.038 209 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 209 E C 2.225 178.781 176.600 -0.073 0.000 1.000 209 E CA 1.711 58.038 56.400 -0.122 0.000 0.803 209 E CB -0.024 29.616 29.700 -0.101 0.000 0.750 209 E HN 0.425 nan 8.360 nan 0.000 0.448 210 Q N -0.151 119.607 119.800 -0.071 0.000 2.077 210 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 210 Q C 2.335 178.335 176.000 -0.001 0.000 0.989 210 Q CA 1.961 57.746 55.803 -0.029 0.000 0.853 210 Q CB -0.047 28.678 28.738 -0.021 0.000 0.907 210 Q HN 0.229 nan 8.270 nan 0.000 0.418 211 V N 1.083 121.005 119.914 0.014 0.000 2.295 211 V HA -0.269 3.850 4.120 -0.000 0.000 0.246 211 V C 1.860 177.980 176.094 0.044 0.000 1.049 211 V CA 2.046 64.383 62.300 0.061 0.000 1.024 211 V CB -0.491 31.427 31.823 0.158 0.000 0.648 211 V HN 0.379 nan 8.190 nan 0.000 0.447 212 E N 0.605 120.819 120.200 0.023 0.000 2.204 212 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 212 E C 2.053 178.658 176.600 0.009 0.000 0.989 212 E CA 1.299 57.709 56.400 0.017 0.000 0.824 212 E CB -0.208 29.492 29.700 -0.000 0.000 0.756 212 E HN 0.727 nan 8.360 nan 0.000 0.477 213 S N -0.058 115.644 115.700 0.003 0.000 2.727 213 S HA 0.021 4.491 4.470 -0.000 0.000 0.226 213 S C 1.327 175.935 174.600 0.013 0.000 0.963 213 S CA 0.353 58.556 58.200 0.004 0.000 0.950 213 S CB -0.045 63.153 63.200 -0.003 0.000 0.779 213 S HN 0.188 nan 8.310 nan 0.000 0.532 214 L N -0.849 120.387 121.223 0.021 0.000 3.174 214 L HA 0.436 4.776 4.340 -0.000 0.000 0.283 214 L C 1.678 178.566 176.870 0.029 0.000 1.187 214 L CA 0.311 55.167 54.840 0.027 0.000 1.018 214 L CB 0.523 42.603 42.059 0.034 0.000 1.433 214 L HN 0.492 nan 8.230 nan 0.000 0.593 215 G N -0.001 108.814 108.800 0.026 0.000 2.213 215 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.226 215 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.226 215 G C 0.618 175.534 174.900 0.027 0.000 0.992 215 G CA -0.267 44.848 45.100 0.025 0.000 0.632 215 G HN 0.452 nan 8.290 nan 0.000 0.511 216 G N 0.098 108.917 108.800 0.032 0.000 2.539 216 G HA2 0.516 4.475 3.960 -0.000 0.000 0.258 216 G HA3 0.516 4.475 3.960 -0.000 0.000 0.258 216 G C -0.131 174.794 174.900 0.042 0.000 1.202 216 G CA -0.285 44.834 45.100 0.031 0.000 0.851 216 G HN 0.390 nan 8.290 nan 0.000 0.556 217 K N 0.396 120.813 120.400 0.028 0.000 2.213 217 K HA 0.226 4.546 4.320 -0.000 0.000 0.270 217 K C -1.172 175.463 176.600 0.058 0.000 1.002 217 K CA -0.464 55.848 56.287 0.041 0.000 0.868 217 K CB 1.905 34.408 32.500 0.005 0.000 1.093 217 K HN 0.381 nan 8.250 nan 0.000 0.454 218 F N 4.496 124.419 119.950 -0.044 0.000 2.444 218 F HA 0.239 4.766 4.527 -0.000 0.000 0.360 218 F C 0.201 175.968 175.800 -0.056 0.000 1.106 218 F CA -0.656 57.312 58.000 -0.053 0.000 1.170 218 F CB 0.320 39.296 39.000 -0.040 0.000 1.113 218 F HN 0.417 nan 8.300 nan 0.000 0.521 219 I N 6.467 126.733 120.570 -0.506 0.000 2.576 219 I HA 0.082 4.252 4.170 -0.000 0.000 0.288 219 I C -0.256 175.705 176.117 -0.260 0.000 1.126 219 I CA 0.410 61.508 61.300 -0.336 0.000 1.362 219 I CB -0.418 37.364 38.000 -0.363 0.000 1.419 219 I HN 0.648 nan 8.210 nan 0.000 0.533 220 T N 2.380 116.897 114.554 -0.062 0.000 3.483 220 T HA 0.381 4.731 4.350 -0.000 0.000 0.329 220 T C -0.272 174.437 174.700 0.015 0.000 1.014 220 T CA -0.819 61.290 62.100 0.015 0.000 1.056 220 T CB 0.698 69.652 68.868 0.143 0.000 1.090 220 T HN 0.055 nan 8.240 nan 0.000 0.460 247 Q N 0.314 120.111 119.800 -0.004 0.000 2.644 247 Q HA 0.255 4.595 4.340 -0.000 0.000 0.220 247 Q C 1.444 177.434 176.000 -0.017 0.000 0.866 247 Q CA 1.167 56.965 55.803 -0.008 0.000 0.915 247 Q CB 0.378 29.116 28.738 -0.001 0.000 1.191 247 Q HN 0.419 nan 8.270 nan 0.000 0.641 248 A N 1.179 123.994 122.820 -0.009 0.000 2.216 248 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 248 A C 1.744 179.323 177.584 -0.010 0.000 1.160 248 A CA 1.277 53.310 52.037 -0.007 0.000 0.725 248 A CB -0.446 18.559 19.000 0.009 0.000 0.784 248 A HN 0.542 nan 8.150 nan 0.000 0.472 249 E N -0.009 120.183 120.200 -0.013 0.000 2.106 249 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 249 E C 2.122 178.708 176.600 -0.024 0.000 0.984 249 E CA 0.886 57.277 56.400 -0.015 0.000 0.806 249 E CB -0.179 29.514 29.700 -0.012 0.000 0.750 249 E HN 0.602 nan 8.360 nan 0.000 0.458 250 A N 0.286 123.087 122.820 -0.033 0.000 1.930 250 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 250 A C 2.342 179.883 177.584 -0.071 0.000 1.175 250 A CA 1.194 53.201 52.037 -0.050 0.000 0.627 250 A CB -0.495 18.472 19.000 -0.056 0.000 0.815 250 A HN 0.199 nan 8.150 nan 0.000 0.443 251 V N -0.028 119.842 119.914 -0.073 0.000 2.261 251 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 251 V C 2.540 178.613 176.094 -0.036 0.000 1.047 251 V CA 1.923 64.173 62.300 -0.084 0.000 1.015 251 V CB -0.809 30.986 31.823 -0.047 0.000 0.642 251 V HN 0.570 nan 8.190 nan 0.000 0.446 252 L N -0.311 120.907 121.223 -0.010 0.000 1.970 252 L HA -0.259 4.080 4.340 -0.000 0.000 0.212 252 L C 2.661 179.524 176.870 -0.011 0.000 1.071 252 L CA 2.138 56.979 54.840 0.002 0.000 0.751 252 L CB -0.497 41.561 42.059 -0.001 0.000 0.889 252 L HN 0.289 nan 8.230 nan 0.000 0.432 253 K N -0.121 120.267 120.400 -0.021 0.000 2.107 253 K HA -0.255 4.065 4.320 -0.000 0.000 0.211 253 K C 1.987 178.569 176.600 -0.029 0.000 1.049 253 K CA 1.684 57.956 56.287 -0.024 0.000 0.927 253 K CB -0.004 32.479 32.500 -0.028 0.000 0.714 253 K HN 0.243 nan 8.250 nan 0.000 0.452 254 E N -0.117 120.057 120.200 -0.043 0.000 2.076 254 E HA -0.121 4.228 4.350 -0.000 0.000 0.190 254 E C 1.955 178.533 176.600 -0.037 0.000 0.979 254 E CA 0.748 57.116 56.400 -0.054 0.000 0.807 254 E CB -0.347 29.297 29.700 -0.093 0.000 0.761 254 E HN 0.254 nan 8.360 nan 0.000 0.454 255 L N 0.868 122.083 121.223 -0.013 0.000 2.265 255 L HA -0.124 4.216 4.340 -0.000 0.000 0.215 255 L C 2.046 178.923 176.870 0.012 0.000 1.117 255 L CA 0.994 55.851 54.840 0.029 0.000 0.782 255 L CB -0.069 42.046 42.059 0.093 0.000 0.914 255 L HN -0.106 nan 8.230 nan 0.000 0.441 256 V N 0.114 120.028 119.914 -0.001 0.000 2.446 256 V HA -0.193 3.927 4.120 -0.000 0.000 0.244 256 V C 2.359 178.450 176.094 -0.006 0.000 1.039 256 V CA 1.737 64.035 62.300 -0.004 0.000 1.045 256 V CB -0.795 31.023 31.823 -0.007 0.000 0.681 256 V HN 0.595 nan 8.190 nan 0.000 0.459 257 K N 0.056 120.449 120.400 -0.013 0.000 2.486 257 K HA 0.011 4.331 4.320 -0.000 0.000 0.194 257 K C 0.778 177.363 176.600 -0.024 0.000 1.033 257 K CA 0.456 56.735 56.287 -0.014 0.000 1.004 257 K CB -0.424 32.065 32.500 -0.018 0.000 0.798 257 K HN 0.340 nan 8.250 nan 0.000 0.495 258 T N 2.115 116.650 114.554 -0.032 0.000 2.926 258 T HA -0.002 4.347 4.350 -0.000 0.000 0.307 258 T C 0.327 174.982 174.700 -0.076 0.000 1.059 258 T CA -0.069 61.996 62.100 -0.058 0.000 1.122 258 T CB 1.035 69.880 68.868 -0.037 0.000 0.972 258 T HN 0.204 nan 8.240 nan 0.000 0.545 259 D N 0.878 121.179 120.400 -0.165 0.000 2.716 259 D HA 0.183 4.823 4.640 -0.000 0.000 0.273 259 D C 0.138 176.171 176.300 -0.446 0.000 1.024 259 D CA 0.518 54.342 54.000 -0.294 0.000 0.944 259 D CB 0.518 41.068 40.800 -0.417 0.000 1.186 259 D HN 0.289 nan 8.370 nan 0.000 0.485 260 I N 0.729 121.044 120.570 -0.426 0.000 2.509 260 I HA 0.474 4.643 4.170 -0.000 0.000 0.293 260 I C -0.572 175.476 176.117 -0.116 0.000 1.020 260 I CA -0.862 60.262 61.300 -0.293 0.000 1.088 260 I CB 2.224 40.047 38.000 -0.295 0.000 1.267 260 I HN -0.155 nan 8.210 nan 0.000 0.430 261 A N 6.647 129.448 122.820 -0.033 0.000 2.357 261 A HA 0.867 5.187 4.320 -0.000 0.000 0.295 261 A C -1.077 176.554 177.584 0.079 0.000 1.121 261 A CA -0.350 51.727 52.037 0.067 0.000 0.742 261 A CB 0.438 19.501 19.000 0.105 0.000 1.181 261 A HN 0.496 nan 8.150 nan 0.000 0.454 262 I N 2.465 123.110 120.570 0.125 0.000 2.362 262 I HA 0.433 4.602 4.170 -0.000 0.000 0.289 262 I C 0.670 176.884 176.117 0.161 0.000 0.994 262 I CA 0.033 61.397 61.300 0.107 0.000 1.158 262 I CB 2.087 40.139 38.000 0.088 0.000 1.315 262 I HN 0.640 nan 8.210 nan 0.000 0.451 263 T N 0.530 115.140 114.554 0.093 0.000 2.794 263 T HA 0.571 4.920 4.350 -0.000 0.000 0.280 263 T C 0.543 175.285 174.700 0.071 0.000 0.987 263 T CA -0.229 61.924 62.100 0.089 0.000 0.993 263 T CB 1.371 70.213 68.868 -0.045 0.000 0.939 263 T HN 0.714 nan 8.240 nan 0.000 0.449 264 T N -1.129 113.480 114.554 0.091 0.000 3.087 264 T HA 0.461 4.811 4.350 -0.000 0.000 0.283 264 T C 0.883 175.621 174.700 0.062 0.000 0.956 264 T CA 0.027 62.169 62.100 0.070 0.000 0.894 264 T CB -0.059 68.853 68.868 0.074 0.000 1.160 264 T HN 0.976 nan 8.240 nan 0.000 0.532 265 A N 2.021 124.881 122.820 0.067 0.000 2.489 265 A HA 0.587 4.907 4.320 -0.000 0.000 0.289 265 A C -0.335 177.271 177.584 0.038 0.000 1.216 265 A CA -0.112 51.959 52.037 0.057 0.000 0.883 265 A CB -0.710 18.329 19.000 0.065 0.000 1.110 265 A HN 0.482 nan 8.150 nan 0.000 0.523 266 L N 4.799 126.044 121.223 0.037 0.000 2.294 266 L HA 0.340 4.680 4.340 -0.000 0.000 0.283 266 L C -0.125 176.762 176.870 0.028 0.000 1.015 266 L CA -0.205 54.654 54.840 0.030 0.000 0.831 266 L CB 1.305 43.385 42.059 0.033 0.000 1.217 266 L HN 0.506 nan 8.230 nan 0.000 0.420 267 I N 5.197 125.781 120.570 0.024 0.000 2.634 267 I HA 0.131 4.301 4.170 -0.000 0.000 0.284 267 I C -0.898 175.232 176.117 0.022 0.000 1.124 267 I CA -1.554 59.759 61.300 0.022 0.000 1.417 267 I CB 0.379 38.390 38.000 0.018 0.000 1.396 267 I HN 0.432 nan 8.210 nan 0.000 0.571 268 P HA -0.184 nan 4.420 nan 0.000 0.208 268 P C 1.133 178.448 177.300 0.024 0.000 0.999 268 P CA 1.758 64.870 63.100 0.021 0.000 0.988 268 P CB 0.142 31.852 31.700 0.016 0.000 0.745 269 G N -2.675 106.138 108.800 0.020 0.000 3.324 269 G HA2 0.058 4.018 3.960 -0.000 0.000 0.251 269 G HA3 0.058 4.018 3.960 -0.000 0.000 0.251 269 G C 0.404 175.313 174.900 0.015 0.000 1.072 269 G CA -0.124 44.988 45.100 0.019 0.000 0.787 269 G HN 0.145 nan 8.290 nan 0.000 0.537 270 K N 0.785 121.193 120.400 0.014 0.000 2.240 270 K HA 0.404 4.724 4.320 -0.000 0.000 0.237 270 K C -2.505 174.101 176.600 0.010 0.000 1.027 270 K CA -1.672 54.622 56.287 0.011 0.000 0.937 270 K CB 0.942 33.449 32.500 0.011 0.000 1.171 270 K HN -0.047 nan 8.250 nan 0.000 0.479 271 P HA 0.140 nan 4.420 nan 0.000 0.278 271 P C -0.946 176.358 177.300 0.006 0.000 1.238 271 P CA -0.375 62.728 63.100 0.005 0.000 0.794 271 P CB 0.612 32.312 31.700 0.002 0.000 0.955 272 A N 5.050 127.873 122.820 0.004 0.000 2.524 272 A HA 0.318 4.637 4.320 -0.000 0.000 0.250 272 A C -1.795 175.788 177.584 -0.002 0.000 1.078 272 A CA -0.947 51.092 52.037 0.004 0.000 0.761 272 A CB -1.172 17.828 19.000 0.001 0.000 1.012 272 A HN 0.439 nan 8.150 nan 0.000 0.500 273 P HA 0.183 nan 4.420 nan 0.000 0.271 273 P C -0.451 176.838 177.300 -0.017 0.000 1.218 273 P CA -0.134 62.965 63.100 -0.001 0.000 0.780 273 P CB 0.760 32.468 31.700 0.013 0.000 0.901 274 V N 4.489 124.388 119.914 -0.024 0.000 2.455 274 V HA 0.060 4.179 4.120 -0.000 0.000 0.273 274 V C 1.562 177.619 176.094 -0.062 0.000 1.045 274 V CA 0.385 62.656 62.300 -0.048 0.000 0.976 274 V CB 0.241 32.040 31.823 -0.040 0.000 0.993 274 V HN 0.495 nan 8.190 nan 0.000 0.475 275 L N 4.933 126.079 121.223 -0.129 0.000 2.766 275 L HA 0.459 4.798 4.340 -0.000 0.000 0.241 275 L C 0.240 176.910 176.870 -0.332 0.000 1.080 275 L CA 0.369 55.093 54.840 -0.194 0.000 0.909 275 L CB 0.537 42.446 42.059 -0.250 0.000 1.277 275 L HN 0.434 nan 8.230 nan 0.000 0.510 276 I N 1.074 121.445 120.570 -0.331 0.000 2.466 276 I HA 0.189 4.359 4.170 -0.000 0.000 0.279 276 I C 0.137 176.163 176.117 -0.151 0.000 1.033 276 I CA -0.303 60.828 61.300 -0.281 0.000 1.123 276 I CB 1.739 39.523 38.000 -0.360 0.000 1.237 276 I HN 0.044 nan 8.210 nan 0.000 0.460 277 T N 0.049 114.541 114.554 -0.103 0.000 2.824 277 T HA 0.215 4.565 4.350 -0.000 0.000 0.277 277 T C 1.044 175.706 174.700 -0.064 0.000 0.975 277 T CA -0.513 61.545 62.100 -0.069 0.000 0.966 277 T CB 1.914 70.751 68.868 -0.052 0.000 1.054 277 T HN 0.611 nan 8.240 nan 0.000 0.533 278 E N 0.999 121.171 120.200 -0.047 0.000 2.033 278 E HA -0.274 4.076 4.350 -0.000 0.000 0.199 278 E C 2.108 178.640 176.600 -0.114 0.000 1.011 278 E CA 2.037 58.409 56.400 -0.047 0.000 0.815 278 E CB -0.295 29.396 29.700 -0.014 0.000 0.755 278 E HN 0.815 nan 8.360 nan 0.000 0.451 279 E N 0.475 120.617 120.200 -0.097 0.000 2.265 279 E HA -0.223 4.126 4.350 -0.000 0.000 0.196 279 E C 2.022 178.559 176.600 -0.104 0.000 0.996 279 E CA 1.324 57.656 56.400 -0.113 0.000 0.832 279 E CB -0.383 29.273 29.700 -0.073 0.000 0.756 279 E HN 0.476 nan 8.360 nan 0.000 0.491 280 M N 0.687 120.238 119.600 -0.082 0.000 2.254 280 M HA -0.064 4.416 4.480 -0.000 0.000 0.265 280 M C 2.295 178.552 176.300 -0.072 0.000 1.066 280 M CA 0.863 56.125 55.300 -0.064 0.000 1.123 280 M CB 0.057 32.625 32.600 -0.054 0.000 1.388 280 M HN -0.035 nan 8.290 nan 0.000 0.425 281 V N 0.170 120.028 119.914 -0.093 0.000 2.453 281 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 281 V C 2.603 178.624 176.094 -0.121 0.000 1.048 281 V CA 2.167 64.424 62.300 -0.071 0.000 1.049 281 V CB -1.407 30.410 31.823 -0.011 0.000 0.672 281 V HN 0.612 nan 8.190 nan 0.000 0.457 282 T N -1.332 113.056 114.554 -0.278 0.000 2.881 282 T HA -0.214 4.136 4.350 -0.000 0.000 0.270 282 T C 1.687 176.310 174.700 -0.128 0.000 1.068 282 T CA 1.323 63.222 62.100 -0.335 0.000 1.131 282 T CB -0.365 68.264 68.868 -0.398 0.000 0.871 282 T HN 0.478 nan 8.240 nan 0.000 0.479 283 K N 0.336 120.682 120.400 -0.090 0.000 2.365 283 K HA 0.227 4.547 4.320 -0.000 0.000 0.199 283 K C 0.872 177.460 176.600 -0.021 0.000 1.045 283 K CA 0.323 56.582 56.287 -0.046 0.000 0.962 283 K CB -0.204 32.274 32.500 -0.037 0.000 0.759 283 K HN 0.450 nan 8.250 nan 0.000 0.469 284 M N 1.446 121.037 119.600 -0.015 0.000 2.226 284 M HA 0.076 4.555 4.480 -0.000 0.000 0.324 284 M C -0.067 176.245 176.300 0.020 0.000 1.112 284 M CA 0.094 55.397 55.300 0.004 0.000 1.176 284 M CB 0.602 33.207 32.600 0.008 0.000 1.430 284 M HN -0.130 nan 8.290 nan 0.000 0.462 285 K N 1.861 122.277 120.400 0.026 0.000 2.326 285 K HA 0.212 4.532 4.320 -0.000 0.000 0.275 285 K C -2.409 174.225 176.600 0.055 0.000 1.018 285 K CA -1.356 54.954 56.287 0.039 0.000 0.962 285 K CB -0.262 32.266 32.500 0.047 0.000 0.953 285 K HN 0.238 nan 8.250 nan 0.000 0.475 286 P HA 0.052 nan 4.420 nan 0.000 0.271 286 P C 0.452 177.797 177.300 0.075 0.000 1.233 286 P CA 0.352 63.487 63.100 0.059 0.000 0.764 286 P CB 0.940 32.666 31.700 0.043 0.000 0.825 287 G N 2.145 111.003 108.800 0.097 0.000 2.380 287 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.197 287 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.197 287 G C 0.328 175.379 174.900 0.251 0.000 1.001 287 G CA 0.098 45.289 45.100 0.150 0.000 0.668 287 G HN 0.703 nan 8.290 nan 0.000 0.483 288 S N 0.311 116.113 115.700 0.170 0.000 2.573 288 S HA 0.618 5.088 4.470 -0.000 0.000 0.277 288 S C 0.503 175.124 174.600 0.035 0.000 1.346 288 S CA 0.322 58.564 58.200 0.071 0.000 1.034 288 S CB 1.859 65.069 63.200 0.017 0.000 0.879 288 S HN 1.968 nan 8.310 nan 0.000 0.528 289 V N -0.334 119.552 119.914 -0.046 0.000 3.074 289 V HA 0.795 4.915 4.120 -0.000 0.000 0.314 289 V C -0.786 175.288 176.094 -0.034 0.000 1.117 289 V CA -1.276 61.015 62.300 -0.015 0.000 1.014 289 V CB 1.438 33.271 31.823 0.016 0.000 1.057 289 V HN 0.949 nan 8.190 nan 0.000 0.438 290 I N 2.726 123.286 120.570 -0.017 0.000 2.468 290 I HA 0.431 4.601 4.170 -0.000 0.000 0.284 290 I C -1.330 174.776 176.117 -0.018 0.000 1.038 290 I CA -0.412 60.874 61.300 -0.023 0.000 1.083 290 I CB 1.840 39.817 38.000 -0.039 0.000 1.223 290 I HN 0.476 nan 8.210 nan 0.000 0.443 291 I N 5.557 126.128 120.570 0.001 0.000 2.312 291 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 291 I C 0.062 176.181 176.117 0.004 0.000 1.031 291 I CA -0.040 61.267 61.300 0.011 0.000 1.293 291 I CB 0.570 38.596 38.000 0.043 0.000 1.403 291 I HN 0.380 nan 8.210 nan 0.000 0.484 292 D N 6.791 127.184 120.400 -0.012 0.000 2.473 292 D HA 0.255 4.895 4.640 -0.000 0.000 0.226 292 D C 0.538 176.841 176.300 0.005 0.000 1.089 292 D CA -0.211 53.778 54.000 -0.017 0.000 0.883 292 D CB 0.717 41.493 40.800 -0.040 0.000 1.029 292 D HN 0.412 nan 8.370 nan 0.000 0.517 293 L N 2.178 123.414 121.223 0.022 0.000 2.645 293 L HA 0.204 4.544 4.340 -0.000 0.000 0.235 293 L C 1.482 178.370 176.870 0.029 0.000 1.150 293 L CA 0.097 54.958 54.840 0.036 0.000 0.911 293 L CB -0.011 42.077 42.059 0.048 0.000 1.077 293 L HN 0.366 nan 8.230 nan 0.000 0.438 294 A N -0.861 121.968 122.820 0.015 0.000 2.431 294 A HA 0.157 4.477 4.320 -0.000 0.000 0.239 294 A C 1.989 179.575 177.584 0.005 0.000 1.230 294 A CA 0.351 52.395 52.037 0.012 0.000 0.928 294 A CB -0.002 19.001 19.000 0.005 0.000 1.006 294 A HN 0.144 nan 8.150 nan 0.000 0.520 295 V N -0.391 119.523 119.914 0.001 0.000 2.233 295 V HA -0.431 3.689 4.120 -0.000 0.000 0.256 295 V C 1.840 177.935 176.094 0.001 0.000 1.069 295 V CA 2.673 64.971 62.300 -0.004 0.000 1.054 295 V CB -1.564 30.256 31.823 -0.005 0.000 0.664 295 V HN 0.624 nan 8.190 nan 0.000 0.453 296 E N 1.360 121.565 120.200 0.009 0.000 2.267 296 E HA -0.024 4.326 4.350 -0.000 0.000 0.197 296 E C 1.649 178.253 176.600 0.007 0.000 0.998 296 E CA 1.165 57.571 56.400 0.009 0.000 0.830 296 E CB -0.322 29.386 29.700 0.015 0.000 0.751 296 E HN 0.783 nan 8.360 nan 0.000 0.491 297 A N -0.315 122.510 122.820 0.009 0.000 2.842 297 A HA 0.519 4.839 4.320 -0.000 0.000 0.298 297 A C 1.156 178.741 177.584 0.002 0.000 1.293 297 A CA 0.363 52.405 52.037 0.008 0.000 0.959 297 A CB -0.158 18.851 19.000 0.015 0.000 1.119 297 A HN 0.251 nan 8.150 nan 0.000 0.564 298 G N -0.922 107.877 108.800 -0.002 0.000 2.358 298 G HA2 0.250 4.210 3.960 -0.000 0.000 0.224 298 G HA3 0.250 4.210 3.960 -0.000 0.000 0.224 298 G C 1.372 176.264 174.900 -0.013 0.000 1.073 298 G CA 0.465 45.560 45.100 -0.007 0.000 0.635 298 G HN 2.636 nan 8.290 nan 0.000 0.509 299 G N -0.743 108.048 108.800 -0.014 0.000 2.784 299 G HA2 0.103 4.063 3.960 -0.000 0.000 0.686 299 G HA3 0.103 4.063 3.960 -0.000 0.000 0.686 299 G C 0.056 174.935 174.900 -0.035 0.000 1.156 299 G CA 0.493 45.579 45.100 -0.024 0.000 0.757 299 G HN 1.021 nan 8.290 nan 0.000 0.642 300 N N -0.862 117.809 118.700 -0.048 0.000 2.446 300 N HA 0.128 4.868 4.740 -0.000 0.000 0.179 300 N C 0.752 176.191 175.510 -0.118 0.000 1.054 300 N CA 0.979 53.983 53.050 -0.077 0.000 0.905 300 N CB 0.469 38.904 38.487 -0.087 0.000 0.973 300 N HN 0.651 nan 8.380 nan 0.000 0.448 301 C N 1.836 121.075 119.300 -0.101 0.000 2.301 301 C HA 0.384 4.844 4.460 -0.000 0.000 0.323 301 C C -1.511 173.443 174.990 -0.061 0.000 1.265 301 C CA -2.082 56.876 59.018 -0.099 0.000 1.503 301 C CB 0.968 28.644 27.740 -0.106 0.000 2.195 301 C HN 0.264 nan 8.230 nan 0.000 0.477 302 P HA -0.051 nan 4.420 nan 0.000 0.233 302 P C 0.978 178.263 177.300 -0.024 0.000 1.167 302 P CA 0.836 63.917 63.100 -0.033 0.000 0.770 302 P CB 0.135 31.818 31.700 -0.028 0.000 0.837 303 L N -0.005 121.203 121.223 -0.024 0.000 2.612 303 L HA 0.125 4.465 4.340 -0.000 0.000 0.230 303 L C 0.653 177.510 176.870 -0.020 0.000 1.140 303 L CA 0.018 54.851 54.840 -0.012 0.000 0.896 303 L CB -0.176 41.887 42.059 0.006 0.000 1.065 303 L HN -0.057 nan 8.230 nan 0.000 0.447 304 S N -1.313 114.370 115.700 -0.029 0.000 2.525 304 S HA 0.505 4.975 4.470 -0.000 0.000 0.290 304 S C -0.424 174.158 174.600 -0.030 0.000 1.152 304 S CA -0.746 57.433 58.200 -0.034 0.000 1.072 304 S CB 1.585 64.760 63.200 -0.042 0.000 1.027 304 S HN 0.246 nan 8.310 nan 0.000 0.500 305 E N 2.219 122.400 120.200 -0.032 0.000 2.187 305 E HA 0.398 4.748 4.350 -0.000 0.000 0.268 305 E C -2.775 173.809 176.600 -0.026 0.000 0.896 305 E CA -2.526 53.858 56.400 -0.025 0.000 0.766 305 E CB 1.462 31.148 29.700 -0.023 0.000 1.142 305 E HN 0.424 nan 8.360 nan 0.000 0.408 306 P HA -0.052 nan 4.420 nan 0.000 0.262 306 P C 0.738 178.036 177.300 -0.004 0.000 1.182 306 P CA 1.001 64.096 63.100 -0.008 0.000 0.761 306 P CB 0.450 32.149 31.700 -0.002 0.000 0.795 307 G N 2.228 111.032 108.800 0.006 0.000 2.212 307 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.266 307 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.266 307 G C 0.011 174.914 174.900 0.004 0.000 0.978 307 G CA 0.143 45.261 45.100 0.029 0.000 0.632 307 G HN 0.552 nan 8.290 nan 0.000 0.537 308 K N -0.136 120.242 120.400 -0.037 0.000 2.207 308 K HA 0.661 4.981 4.320 -0.000 0.000 0.255 308 K C -0.024 176.519 176.600 -0.095 0.000 0.941 308 K CA -0.950 55.310 56.287 -0.045 0.000 0.825 308 K CB 1.906 34.388 32.500 -0.030 0.000 1.119 308 K HN 0.141 nan 8.250 nan 0.000 0.430 309 I N 3.377 123.898 120.570 -0.082 0.000 2.256 309 I HA 0.076 4.246 4.170 -0.000 0.000 0.294 309 I C -0.221 175.869 176.117 -0.044 0.000 1.127 309 I CA -0.641 60.609 61.300 -0.082 0.000 1.247 309 I CB 0.565 38.536 38.000 -0.048 0.000 1.460 309 I HN 0.202 nan 8.210 nan 0.000 0.511 310 V N 7.081 126.967 119.914 -0.048 0.000 2.732 310 V HA 0.240 4.360 4.120 -0.000 0.000 0.297 310 V C 0.271 176.346 176.094 -0.032 0.000 1.060 310 V CA -0.388 61.890 62.300 -0.037 0.000 1.038 310 V CB 1.967 33.767 31.823 -0.038 0.000 1.003 310 V HN 0.320 nan 8.190 nan 0.000 0.481 311 V N 5.160 125.052 119.914 -0.037 0.000 2.444 311 V HA 0.612 4.732 4.120 -0.000 0.000 0.294 311 V C -0.251 175.797 176.094 -0.078 0.000 1.022 311 V CA -0.754 61.523 62.300 -0.038 0.000 0.850 311 V CB 1.675 33.481 31.823 -0.029 0.000 0.992 311 V HN 0.771 nan 8.190 nan 0.000 0.426 312 K N 3.138 123.485 120.400 -0.088 0.000 2.535 312 K HA 0.472 4.791 4.320 -0.000 0.000 0.251 312 K C -0.209 176.288 176.600 -0.172 0.000 0.942 312 K CA -0.721 55.419 56.287 -0.245 0.000 0.798 312 K CB 1.525 33.878 32.500 -0.245 0.000 1.267 312 K HN 0.826 nan 8.250 nan 0.000 0.434 313 H N 0.331 119.398 119.070 -0.005 0.000 2.862 313 H HA -0.198 4.357 4.556 -0.001 0.000 0.290 313 H C 0.772 176.101 175.328 0.002 0.000 1.211 313 H CA 1.130 57.177 56.048 -0.003 0.000 1.140 313 H CB -1.536 28.223 29.762 -0.006 0.000 1.341 313 H HN 1.113 nan 8.280 nan 0.000 0.392 314 G N -0.903 107.924 108.800 0.045 0.000 2.179 314 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.257 314 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.257 314 G C 0.144 175.076 174.900 0.054 0.000 1.010 314 G CA 0.380 45.505 45.100 0.042 0.000 0.736 314 G HN 0.548 nan 8.290 nan 0.000 0.513 315 V N 0.233 120.179 119.914 0.053 0.000 2.483 315 V HA 0.389 4.509 4.120 -0.000 0.000 0.297 315 V C 0.400 176.511 176.094 0.029 0.000 1.027 315 V CA -1.194 61.137 62.300 0.052 0.000 0.855 315 V CB 1.834 33.696 31.823 0.065 0.000 0.995 315 V HN 0.291 nan 8.190 nan 0.000 0.424 316 K N 5.197 125.615 120.400 0.030 0.000 2.349 316 K HA 0.387 4.707 4.320 -0.000 0.000 0.289 316 K C -0.631 175.968 176.600 -0.002 0.000 1.064 316 K CA -0.286 56.010 56.287 0.015 0.000 0.947 316 K CB 0.621 33.141 32.500 0.033 0.000 1.007 316 K HN 0.447 nan 8.250 nan 0.000 0.478 317 I N 4.791 125.350 120.570 -0.019 0.000 2.282 317 I HA 0.102 4.271 4.170 -0.000 0.000 0.290 317 I C 0.095 176.174 176.117 -0.063 0.000 1.090 317 I CA -0.641 60.638 61.300 -0.035 0.000 1.231 317 I CB 0.386 38.367 38.000 -0.031 0.000 1.434 317 I HN 0.202 nan 8.210 nan 0.000 0.487 318 V N 5.394 125.262 119.914 -0.077 0.000 2.461 318 V HA 0.543 4.662 4.120 -0.000 0.000 0.275 318 V C 1.028 177.027 176.094 -0.158 0.000 1.047 318 V CA -0.163 62.041 62.300 -0.159 0.000 0.955 318 V CB 1.346 33.084 31.823 -0.143 0.000 0.988 318 V HN 0.924 nan 8.190 nan 0.000 0.471 319 G N 3.480 112.153 108.800 -0.212 0.000 4.904 319 G HA2 0.222 4.182 3.960 -0.000 0.000 0.265 319 G HA3 0.222 4.182 3.960 -0.000 0.000 0.265 319 G C -0.048 174.800 174.900 -0.087 0.000 1.227 319 G CA -0.461 44.572 45.100 -0.113 0.000 0.926 319 G HN 0.677 nan 8.290 nan 0.000 0.581 320 H N 1.364 120.436 119.070 0.004 0.000 2.948 320 H HA 0.128 4.683 4.556 -0.000 0.000 0.351 320 H C 0.947 176.275 175.328 -0.000 0.000 1.079 320 H CA 0.972 57.020 56.048 0.000 0.000 1.407 320 H CB 1.033 30.792 29.762 -0.004 0.000 1.373 320 H HN 0.406 nan 8.280 nan 0.000 0.605 321 T N -0.171 114.467 114.554 0.140 0.000 2.907 321 T HA 0.150 4.500 4.350 -0.000 0.000 0.284 321 T C 0.499 175.229 174.700 0.050 0.000 1.004 321 T CA -1.060 61.081 62.100 0.069 0.000 1.063 321 T CB 1.087 69.980 68.868 0.042 0.000 0.992 321 T HN 0.645 nan 8.240 nan 0.000 0.483 322 N N 1.233 119.955 118.700 0.035 0.000 2.614 322 N HA -0.156 4.583 4.740 -0.000 0.000 0.276 322 N C 0.526 176.046 175.510 0.017 0.000 1.119 322 N CA 0.739 53.803 53.050 0.022 0.000 0.742 322 N CB -1.378 37.111 38.487 0.002 0.000 0.900 322 N HN 0.564 nan 8.380 nan 0.000 0.549 323 V N 2.248 122.182 119.914 0.033 0.000 2.307 323 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 323 V C -0.422 175.683 176.094 0.019 0.000 1.045 323 V CA 2.051 64.366 62.300 0.026 0.000 1.024 323 V CB -0.948 30.904 31.823 0.048 0.000 0.651 323 V HN 0.489 nan 8.190 nan 0.000 0.449 324 P HA -0.160 nan 4.420 nan 0.000 0.219 324 P C 1.829 179.137 177.300 0.012 0.000 1.146 324 P CA 1.676 64.799 63.100 0.038 0.000 0.808 324 P CB -0.079 31.653 31.700 0.053 0.000 0.779 325 S N -0.663 115.033 115.700 -0.007 0.000 2.507 325 S HA -0.051 4.419 4.470 -0.000 0.000 0.235 325 S C 1.726 176.304 174.600 -0.036 0.000 0.988 325 S CA 0.524 58.707 58.200 -0.029 0.000 0.944 325 S CB -0.604 62.573 63.200 -0.037 0.000 0.762 325 S HN 0.151 nan 8.310 nan 0.000 0.526 326 R N -0.064 120.413 120.500 -0.038 0.000 2.276 326 R HA 0.157 4.496 4.340 -0.000 0.000 0.196 326 R C 0.334 176.620 176.300 -0.023 0.000 0.961 326 R CA 0.444 56.507 56.100 -0.062 0.000 1.024 326 R CB 0.280 30.515 30.300 -0.109 0.000 0.940 326 R HN 0.267 nan 8.270 nan 0.000 0.480 327 V N 0.429 120.350 119.914 0.011 0.000 2.804 327 V HA 0.270 4.390 4.120 -0.000 0.000 0.360 327 V C 1.134 177.234 176.094 0.011 0.000 1.282 327 V CA -0.013 62.309 62.300 0.037 0.000 1.274 327 V CB 0.547 32.423 31.823 0.088 0.000 1.415 327 V HN 0.200 nan 8.190 nan 0.000 0.610 328 A N 1.259 124.075 122.820 -0.007 0.000 1.933 328 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 328 A C 2.314 179.892 177.584 -0.011 0.000 1.175 328 A CA 2.063 54.090 52.037 -0.016 0.000 0.628 328 A CB -0.188 18.795 19.000 -0.029 0.000 0.814 328 A HN 0.777 nan 8.150 nan 0.000 0.444 329 A N -1.046 121.769 122.820 -0.009 0.000 2.067 329 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 329 A C 1.669 179.250 177.584 -0.005 0.000 1.158 329 A CA 1.718 53.752 52.037 -0.006 0.000 0.661 329 A CB -0.240 18.756 19.000 -0.008 0.000 0.801 329 A HN 0.420 nan 8.150 nan 0.000 0.452 330 D N -1.205 119.190 120.400 -0.008 0.000 2.388 330 D HA 0.259 4.899 4.640 -0.000 0.000 0.208 330 D C 2.062 178.365 176.300 0.005 0.000 1.035 330 D CA 0.938 54.929 54.000 -0.014 0.000 0.875 330 D CB 0.138 40.910 40.800 -0.046 0.000 0.984 330 D HN 0.337 nan 8.370 nan 0.000 0.508 331 A N 0.156 122.986 122.820 0.017 0.000 1.929 331 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 331 A C 2.338 179.968 177.584 0.077 0.000 1.176 331 A CA 1.235 53.300 52.037 0.047 0.000 0.628 331 A CB -0.247 18.776 19.000 0.039 0.000 0.816 331 A HN 0.080 nan 8.150 nan 0.000 0.444 332 S N 0.293 116.018 115.700 0.042 0.000 2.355 332 S HA -0.061 4.408 4.470 -0.000 0.000 0.222 332 S C -0.319 174.339 174.600 0.096 0.000 1.031 332 S CA 1.654 59.885 58.200 0.052 0.000 0.993 332 S CB -1.022 62.185 63.200 0.011 0.000 0.859 332 S HN 0.430 nan 8.310 nan 0.000 0.453 333 P HA -0.067 nan 4.420 nan 0.000 0.215 333 P C 1.325 178.660 177.300 0.057 0.000 1.153 333 P CA 0.947 64.083 63.100 0.060 0.000 0.853 333 P CB -0.111 31.609 31.700 0.034 0.000 0.788 334 L N -2.882 118.373 121.223 0.053 0.000 2.083 334 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 334 L C 2.393 179.275 176.870 0.019 0.000 1.083 334 L CA 1.360 56.216 54.840 0.026 0.000 0.752 334 L CB -0.748 41.323 42.059 0.021 0.000 0.899 334 L HN -0.056 nan 8.230 nan 0.000 0.433 335 F N 0.470 120.380 119.950 -0.067 0.000 2.146 335 F HA -0.180 4.346 4.527 -0.000 0.000 0.298 335 F C 2.512 178.219 175.800 -0.154 0.000 1.096 335 F CA 1.263 59.200 58.000 -0.105 0.000 1.275 335 F CB -0.120 38.831 39.000 -0.082 0.000 1.008 335 F HN -0.010 nan 8.300 nan 0.000 0.480 336 A N -0.206 122.700 122.820 0.143 0.000 1.883 336 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 336 A C 2.208 179.763 177.584 -0.049 0.000 1.186 336 A CA 1.999 54.070 52.037 0.057 0.000 0.624 336 A CB -0.773 18.322 19.000 0.157 0.000 0.822 336 A HN 0.400 nan 8.150 nan 0.000 0.444 337 K N -0.531 119.858 120.400 -0.018 0.000 2.288 337 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 337 K C 1.745 178.287 176.600 -0.096 0.000 1.048 337 K CA 1.083 57.356 56.287 -0.023 0.000 0.956 337 K CB -0.214 32.286 32.500 -0.001 0.000 0.746 337 K HN 0.652 nan 8.250 nan 0.000 0.461 338 N N 0.158 118.746 118.700 -0.187 0.000 2.039 338 N HA -0.173 4.566 4.740 -0.000 0.000 0.193 338 N C 1.462 176.791 175.510 -0.300 0.000 1.044 338 N CA 0.988 53.879 53.050 -0.266 0.000 0.847 338 N CB -0.039 38.186 38.487 -0.438 0.000 1.030 338 N HN -0.025 nan 8.380 nan 0.000 0.422 339 L N 0.709 121.634 121.223 -0.495 0.000 2.081 339 L HA -0.139 4.200 4.340 -0.000 0.000 0.212 339 L C 2.018 178.652 176.870 -0.394 0.000 1.080 339 L CA 1.213 55.635 54.840 -0.696 0.000 0.754 339 L CB -0.828 40.354 42.059 -1.461 0.000 0.893 339 L HN 0.300 nan 8.230 nan 0.000 0.433 340 L N -0.694 120.423 121.223 -0.177 0.000 2.072 340 L HA -0.126 4.213 4.340 -0.000 0.000 0.205 340 L C 2.218 179.156 176.870 0.114 0.000 1.079 340 L CA 1.524 56.475 54.840 0.186 0.000 0.752 340 L CB -0.746 41.442 42.059 0.216 0.000 0.906 340 L HN 0.290 nan 8.230 nan 0.000 0.436 341 N N -0.702 118.021 118.700 0.038 0.000 2.166 341 N HA -0.237 4.503 4.740 -0.000 0.000 0.186 341 N C 1.803 177.348 175.510 0.058 0.000 1.019 341 N CA 1.633 54.701 53.050 0.030 0.000 0.856 341 N CB -0.512 37.975 38.487 0.001 0.000 0.993 341 N HN 0.438 nan 8.380 nan 0.000 0.426 342 F N 1.175 121.086 119.950 -0.066 0.000 2.186 342 F HA -0.037 4.490 4.527 -0.000 0.000 0.299 342 F C 2.000 177.836 175.800 0.059 0.000 1.090 342 F CA 0.614 58.593 58.000 -0.035 0.000 1.307 342 F CB -0.204 38.737 39.000 -0.099 0.000 1.019 342 F HN -0.051 nan 8.300 nan 0.000 0.489 343 L N -0.051 121.211 121.223 0.065 0.000 2.102 343 L HA -0.023 4.317 4.340 -0.000 0.000 0.202 343 L C 2.233 179.125 176.870 0.036 0.000 1.076 343 L CA 2.255 57.150 54.840 0.091 0.000 0.761 343 L CB -1.395 40.877 42.059 0.356 0.000 0.921 343 L HN 0.134 nan 8.230 nan 0.000 0.444 344 T N 1.103 115.683 114.554 0.044 0.000 2.653 344 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 344 T C -0.375 174.257 174.700 -0.112 0.000 1.037 344 T CA 2.354 64.462 62.100 0.014 0.000 1.159 344 T CB -1.509 67.368 68.868 0.016 0.000 0.859 344 T HN 0.332 nan 8.240 nan 0.000 0.449 345 P HA -0.103 nan 4.420 nan 0.000 0.218 345 P C 1.025 178.048 177.300 -0.462 0.000 1.146 345 P CA 1.107 63.933 63.100 -0.457 0.000 0.813 345 P CB -0.098 31.159 31.700 -0.738 0.000 0.778 346 H N -2.507 116.508 119.070 -0.091 0.000 2.551 346 H HA 0.226 4.782 4.556 -0.000 0.000 0.271 346 H C 0.225 175.532 175.328 -0.036 0.000 0.984 346 H CA 0.033 56.033 56.048 -0.081 0.000 1.164 346 H CB 0.226 29.905 29.762 -0.138 0.000 1.437 346 H HN -0.005 nan 8.280 nan 0.000 0.550 347 V N 2.553 122.497 119.914 0.051 0.000 2.364 347 V HA 0.251 4.370 4.120 -0.000 0.000 0.272 347 V C -0.007 176.072 176.094 -0.025 0.000 1.036 347 V CA -0.255 62.058 62.300 0.020 0.000 0.880 347 V CB 1.745 33.596 31.823 0.047 0.000 0.991 347 V HN 0.273 nan 8.190 nan 0.000 0.460 348 D N 3.383 123.759 120.400 -0.040 0.000 2.721 348 D HA 0.244 4.884 4.640 -0.000 0.000 0.221 348 D C -0.131 176.141 176.300 -0.047 0.000 1.208 348 D CA -0.382 53.590 54.000 -0.046 0.000 0.755 348 D CB 2.550 43.331 40.800 -0.032 0.000 1.732 348 D HN 0.507 nan 8.370 nan 0.000 0.490 349 K N 1.517 121.885 120.400 -0.054 0.000 2.735 349 K HA 0.113 4.433 4.320 -0.000 0.000 0.197 349 K C 0.684 177.261 176.600 -0.038 0.000 1.468 349 K CA -0.054 56.208 56.287 -0.043 0.000 1.109 349 K CB 0.606 33.077 32.500 -0.050 0.000 1.732 349 K HN 0.244 nan 8.250 nan 0.000 0.541 350 D N -0.497 119.876 120.400 -0.044 0.000 2.626 350 D HA 0.045 4.685 4.640 -0.000 0.000 0.274 350 D C -0.693 175.580 176.300 -0.045 0.000 1.045 350 D CA 1.182 55.160 54.000 -0.038 0.000 0.925 350 D CB 1.240 42.021 40.800 -0.033 0.000 1.260 350 D HN 0.270 nan 8.370 nan 0.000 0.490 351 T N -0.763 113.754 114.554 -0.062 0.000 3.505 351 T HA 0.375 4.725 4.350 -0.000 0.000 0.308 351 T C -0.274 174.347 174.700 -0.132 0.000 0.767 351 T CA -0.714 61.334 62.100 -0.085 0.000 1.194 351 T CB 0.709 69.538 68.868 -0.066 0.000 0.997 351 T HN -0.029 nan 8.240 nan 0.000 0.504 352 K N 1.098 121.404 120.400 -0.157 0.000 3.308 352 K HA 0.266 4.585 4.320 -0.000 0.000 0.160 352 K C -1.193 175.286 176.600 -0.202 0.000 1.001 352 K CA -0.240 55.920 56.287 -0.211 0.000 1.001 352 K CB 0.593 33.006 32.500 -0.145 0.000 0.660 352 K HN 0.639 nan 8.250 nan 0.000 0.399 353 T N 0.767 115.204 114.554 -0.195 0.000 3.435 353 T HA 0.203 4.553 4.350 -0.000 0.000 0.344 353 T C -1.815 172.830 174.700 -0.093 0.000 1.211 353 T CA -0.633 61.389 62.100 -0.129 0.000 1.104 353 T CB 1.491 70.316 68.868 -0.072 0.000 1.196 353 T HN 0.140 nan 8.240 nan 0.000 0.471 354 L N 4.312 125.503 121.223 -0.052 0.000 2.275 354 L HA 0.843 5.183 4.340 -0.000 0.000 0.288 354 L C -1.108 175.786 176.870 0.041 0.000 1.046 354 L CA -0.259 54.599 54.840 0.030 0.000 0.805 354 L CB 1.002 43.132 42.059 0.119 0.000 1.193 354 L HN 0.517 nan 8.230 nan 0.000 0.426 355 V N 6.614 126.557 119.914 0.048 0.000 2.509 355 V HA 0.316 4.436 4.120 -0.000 0.000 0.289 355 V C -0.240 175.860 176.094 0.011 0.000 1.026 355 V CA -0.693 61.627 62.300 0.033 0.000 0.872 355 V CB 1.599 33.438 31.823 0.026 0.000 1.017 355 V HN 0.704 nan 8.190 nan 0.000 0.436 356 M N 3.936 123.490 119.600 -0.078 0.000 2.307 356 M HA 0.226 4.706 4.480 -0.000 0.000 0.346 356 M C 0.266 176.424 176.300 -0.237 0.000 1.552 356 M CA 0.182 55.261 55.300 -0.369 0.000 1.116 356 M CB -0.434 31.963 32.600 -0.338 0.000 1.889 356 M HN 0.435 nan 8.290 nan 0.000 0.460 357 K N 3.423 123.692 120.400 -0.219 0.000 2.278 357 K HA 0.102 4.422 4.320 -0.000 0.000 0.289 357 K C 1.241 177.813 176.600 -0.046 0.000 1.080 357 K CA -0.144 56.132 56.287 -0.019 0.000 0.934 357 K CB 0.349 32.927 32.500 0.129 0.000 1.093 357 K HN 0.593 nan 8.250 nan 0.000 0.459 358 L N 3.031 124.245 121.223 -0.014 0.000 2.127 358 L HA -0.279 4.060 4.340 -0.000 0.000 0.211 358 L C 1.254 178.145 176.870 0.035 0.000 1.089 358 L CA 1.669 56.522 54.840 0.021 0.000 0.757 358 L CB 0.044 42.124 42.059 0.035 0.000 0.899 358 L HN 0.627 nan 8.230 nan 0.000 0.434 359 E N -0.299 119.922 120.200 0.034 0.000 2.086 359 E HA -0.247 4.103 4.350 -0.000 0.000 0.200 359 E C 0.865 177.495 176.600 0.049 0.000 1.012 359 E CA 1.120 57.543 56.400 0.038 0.000 0.812 359 E CB -0.526 29.195 29.700 0.035 0.000 0.743 359 E HN 0.404 nan 8.360 nan 0.000 0.453 360 D N 0.899 121.337 120.400 0.064 0.000 2.502 360 D HA -0.115 4.524 4.640 -0.000 0.000 0.249 360 D C 0.915 177.266 176.300 0.085 0.000 1.188 360 D CA 0.296 54.347 54.000 0.086 0.000 0.890 360 D CB 0.580 41.477 40.800 0.162 0.000 1.140 360 D HN 0.276 nan 8.370 nan 0.000 0.505 361 E N 2.372 122.619 120.200 0.078 0.000 2.209 361 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 361 E C 1.324 177.992 176.600 0.112 0.000 0.993 361 E CA 1.171 57.618 56.400 0.079 0.000 0.819 361 E CB 0.153 29.888 29.700 0.058 0.000 0.745 361 E HN 0.465 nan 8.360 nan 0.000 0.477 362 T N -0.569 114.074 114.554 0.149 0.000 2.821 362 T HA -0.084 4.265 4.350 -0.000 0.000 0.267 362 T C 1.721 176.646 174.700 0.375 0.000 1.046 362 T CA 1.276 63.525 62.100 0.249 0.000 1.139 362 T CB -0.024 69.031 68.868 0.311 0.000 0.871 362 T HN 0.090 nan 8.240 nan 0.000 0.454 363 V N 1.765 121.843 119.914 0.272 0.000 2.255 363 V HA -0.107 4.013 4.120 -0.000 0.000 0.243 363 V C 2.858 179.124 176.094 0.286 0.000 1.038 363 V CA 2.086 64.544 62.300 0.264 0.000 1.008 363 V CB -0.925 30.883 31.823 -0.026 0.000 0.645 363 V HN 0.685 nan 8.190 nan 0.000 0.449 364 S N 1.092 116.896 115.700 0.172 0.000 2.399 364 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 364 S C 2.022 176.691 174.600 0.115 0.000 1.022 364 S CA 1.447 59.726 58.200 0.131 0.000 0.983 364 S CB -0.875 62.375 63.200 0.084 0.000 0.803 364 S HN 0.560 nan 8.310 nan 0.000 0.480 365 G N -0.139 108.729 108.800 0.114 0.000 2.534 365 G HA2 0.001 3.960 3.960 -0.000 0.000 0.217 365 G HA3 0.001 3.960 3.960 -0.000 0.000 0.217 365 G C 1.352 176.296 174.900 0.074 0.000 1.128 365 G CA 1.130 46.278 45.100 0.080 0.000 0.784 365 G HN 0.565 nan 8.290 nan 0.000 0.542 366 T N -1.218 113.411 114.554 0.124 0.000 2.969 366 T HA 0.108 4.457 4.350 -0.000 0.000 0.250 366 T C 1.087 175.880 174.700 0.154 0.000 1.021 366 T CA -0.214 61.942 62.100 0.094 0.000 1.003 366 T CB -0.323 68.535 68.868 -0.016 0.000 1.040 366 T HN 0.171 nan 8.240 nan 0.000 0.492 367 C N 1.970 121.404 119.300 0.223 0.000 2.634 367 C HA 0.399 4.859 4.460 -0.000 0.000 0.418 367 C C 1.976 176.922 174.990 -0.073 0.000 1.373 367 C CA -0.148 58.856 59.018 -0.023 0.000 1.756 367 C CB -0.201 27.518 27.740 -0.034 0.000 2.589 367 C HN 0.377 nan 8.230 nan 0.000 0.602 368 V N 4.715 124.544 119.914 -0.141 0.000 3.212 368 V HA 0.278 4.398 4.120 -0.000 0.000 0.244 368 V C 0.931 176.971 176.094 -0.090 0.000 1.151 368 V CA 1.573 63.824 62.300 -0.081 0.000 1.119 368 V CB 0.586 32.378 31.823 -0.051 0.000 0.838 368 V HN 0.971 nan 8.190 nan 0.000 0.470 369 T N 0.116 114.585 114.554 -0.141 0.000 2.853 369 T HA 0.602 4.952 4.350 -0.000 0.000 0.311 369 T C -1.407 173.206 174.700 -0.146 0.000 1.307 369 T CA -0.660 61.375 62.100 -0.108 0.000 1.019 369 T CB 1.691 70.517 68.868 -0.071 0.000 1.264 369 T HN 0.406 nan 8.240 nan 0.000 0.497 370 R N 2.442 122.888 120.500 -0.090 0.000 2.560 370 R HA 0.392 4.732 4.340 -0.000 0.000 0.267 370 R C -1.362 174.918 176.300 -0.033 0.000 1.150 370 R CA -0.264 55.792 56.100 -0.074 0.000 0.997 370 R CB 0.777 31.032 30.300 -0.076 0.000 1.250 370 R HN 0.777 nan 8.270 nan 0.000 0.433 371 D N 3.198 123.587 120.400 -0.017 0.000 2.723 371 D HA -0.163 4.476 4.640 -0.000 0.000 0.236 371 D C 0.519 176.815 176.300 -0.006 0.000 1.138 371 D CA 2.093 56.091 54.000 -0.004 0.000 0.676 371 D CB -1.152 39.649 40.800 0.001 0.000 1.069 371 D HN 1.125 nan 8.370 nan 0.000 0.430 372 G N -1.220 107.574 108.800 -0.010 0.000 2.221 372 G HA2 0.081 4.040 3.960 -0.000 0.000 0.265 372 G HA3 0.081 4.040 3.960 -0.000 0.000 0.265 372 G C 0.215 175.109 174.900 -0.010 0.000 1.041 372 G CA 0.557 45.652 45.100 -0.008 0.000 0.807 372 G HN 1.419 nan 8.290 nan 0.000 0.502 373 A N -0.475 122.336 122.820 -0.016 0.000 2.437 373 A HA 0.759 5.079 4.320 -0.000 0.000 0.293 373 A C 0.014 177.584 177.584 -0.024 0.000 1.038 373 A CA -0.653 51.374 52.037 -0.016 0.000 0.708 373 A CB 1.205 20.198 19.000 -0.012 0.000 1.251 373 A HN 0.693 nan 8.150 nan 0.000 0.409 374 I N 2.530 123.088 120.570 -0.020 0.000 2.634 374 I HA 0.333 4.503 4.170 -0.000 0.000 0.284 374 I C 0.611 176.715 176.117 -0.020 0.000 1.124 374 I CA 0.008 61.295 61.300 -0.023 0.000 1.417 374 I CB 1.187 39.177 38.000 -0.016 0.000 1.396 374 I HN 0.608 nan 8.210 nan 0.000 0.571 375 V N 0.000 119.899 119.914 -0.025 0.000 2.409 375 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 375 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 375 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 375 V HN 0.000 nan 8.190 nan 0.000 0.556