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 1hzz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIAIPKERR PGEDRVAISP EVVKKLVGLG FEVIVEQGAG VGASITDDAL DATA SEQUENCE TAAGATIAST AAQALSQADV VWKVQRPMTA EEGTDEVALI KEGAVLMCHL DATA SEQUENCE GALTNRPVVE ALTKRKITAY AMELMPRISR AQSMDILSSQ SNLAGYRAVI DATA SEQUENCE DGAYEFARAF PMMMTAAGTV PPARVLVFGV GVAGLQAIAT AKRLGAVVMA DATA SEQUENCE TDVRAATKEQ VESLGGKFIT VDDEAMXXXX XXXXXXXXXX XEFRKKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR DGAIVHPALT G 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 0.000 176.264 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.179 55.300 -0.202 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.109 0.000 1.302 2 K N 1.178 121.603 120.400 0.041 0.000 2.235 2 K HA 0.784 5.106 4.320 0.003 0.000 0.266 2 K C -1.509 175.167 176.600 0.127 0.000 0.980 2 K CA -0.379 55.961 56.287 0.089 0.000 0.849 2 K CB 2.072 34.593 32.500 0.035 0.000 1.098 2 K HN 0.509 nan 8.250 nan 0.000 0.445 3 I N 1.682 122.310 120.570 0.098 0.000 2.530 3 I HA 0.562 4.733 4.170 0.003 0.000 0.297 3 I C -1.309 174.719 176.117 -0.149 0.000 1.011 3 I CA -0.561 60.674 61.300 -0.107 0.000 1.107 3 I CB 1.599 39.327 38.000 -0.453 0.000 1.285 3 I HN 0.778 nan 8.210 nan 0.000 0.436 4 A N 7.153 129.882 122.820 -0.150 0.000 2.475 4 A HA 0.817 5.138 4.320 0.003 0.000 0.301 4 A C -1.560 175.989 177.584 -0.058 0.000 1.059 4 A CA -0.441 51.544 52.037 -0.086 0.000 0.710 4 A CB 1.449 20.432 19.000 -0.028 0.000 1.288 4 A HN 0.505 nan 8.150 nan 0.000 0.408 5 I N 3.147 123.704 120.570 -0.022 0.000 2.418 5 I HA 0.488 4.660 4.170 0.003 0.000 0.287 5 I C -2.225 173.911 176.117 0.031 0.000 1.008 5 I CA -1.672 59.652 61.300 0.039 0.000 1.104 5 I CB 2.199 40.235 38.000 0.059 0.000 1.264 5 I HN 0.464 nan 8.210 nan 0.000 0.438 6 P HA 0.297 nan 4.420 nan 0.000 0.284 6 P C -1.004 176.304 177.300 0.013 0.000 1.287 6 P CA -0.907 62.206 63.100 0.022 0.000 0.824 6 P CB 1.484 33.199 31.700 0.025 0.000 1.180 7 K N 0.412 120.814 120.400 0.004 0.000 2.154 7 K HA 0.112 4.434 4.320 0.003 0.000 0.264 7 K C 0.061 176.653 176.600 -0.013 0.000 1.008 7 K CA -0.312 55.971 56.287 -0.006 0.000 0.937 7 K CB 0.367 32.863 32.500 -0.007 0.000 1.002 7 K HN 0.321 nan 8.250 nan 0.000 0.469 8 E N 3.761 123.945 120.200 -0.026 0.000 1.996 8 E HA 0.039 4.391 4.350 0.003 0.000 0.280 8 E C 0.535 177.118 176.600 -0.028 0.000 1.092 8 E CA -0.130 56.249 56.400 -0.035 0.000 0.862 8 E CB 1.009 30.673 29.700 -0.059 0.000 1.066 8 E HN 0.454 nan 8.360 nan 0.000 0.396 9 R N 1.575 122.063 120.500 -0.020 0.000 2.115 9 R HA 0.020 4.362 4.340 0.003 0.000 0.226 9 R C 0.687 176.975 176.300 -0.020 0.000 1.100 9 R CA 0.454 56.544 56.100 -0.017 0.000 0.980 9 R CB -0.022 30.272 30.300 -0.011 0.000 0.875 9 R HN 0.304 nan 8.270 nan 0.000 0.445 10 R N 1.755 122.240 120.500 -0.025 0.000 2.640 10 R HA 0.044 4.385 4.340 0.003 0.000 0.270 10 R C -2.101 174.184 176.300 -0.025 0.000 1.024 10 R CA -1.227 54.857 56.100 -0.026 0.000 1.085 10 R CB -0.471 29.808 30.300 -0.035 0.000 0.963 10 R HN -0.003 nan 8.270 nan 0.000 0.426 11 P HA -0.028 nan 4.420 nan 0.000 0.267 11 P C -0.062 177.226 177.300 -0.019 0.000 1.200 11 P CA 0.385 63.475 63.100 -0.017 0.000 0.772 11 P CB 0.472 32.164 31.700 -0.012 0.000 0.855 12 G N 1.358 110.147 108.800 -0.018 0.000 2.352 12 G HA2 -0.184 3.778 3.960 0.003 0.000 0.283 12 G HA3 -0.184 3.778 3.960 0.003 0.000 0.283 12 G C -0.181 174.703 174.900 -0.027 0.000 0.946 12 G CA 0.248 45.336 45.100 -0.020 0.000 1.317 12 G HN 0.654 nan 8.290 nan 0.000 0.478 13 E N 0.260 120.440 120.200 -0.034 0.000 2.649 13 E HA 0.410 4.762 4.350 0.003 0.000 0.310 13 E C 0.140 176.710 176.600 -0.049 0.000 1.036 13 E CA -0.662 55.711 56.400 -0.046 0.000 0.772 13 E CB 0.421 30.090 29.700 -0.052 0.000 1.513 13 E HN 0.046 nan 8.360 nan 0.000 0.384 14 D N 2.247 122.619 120.400 -0.048 0.000 2.339 14 D HA 0.104 4.746 4.640 0.003 0.000 0.217 14 D C 0.311 176.578 176.300 -0.054 0.000 1.050 14 D CA 0.126 54.099 54.000 -0.044 0.000 0.856 14 D CB 0.230 41.008 40.800 -0.037 0.000 0.922 14 D HN 0.305 nan 8.370 nan 0.000 0.518 15 R N 0.026 120.479 120.500 -0.078 0.000 2.738 15 R HA 0.465 4.807 4.340 0.003 0.000 0.275 15 R C -0.417 175.813 176.300 -0.117 0.000 1.121 15 R CA -0.262 55.774 56.100 -0.107 0.000 1.207 15 R CB 1.163 31.361 30.300 -0.169 0.000 1.141 15 R HN -0.138 nan 8.270 nan 0.000 0.571 16 V N -0.058 119.780 119.914 -0.128 0.000 2.924 16 V HA 0.345 4.467 4.120 0.003 0.000 0.300 16 V C -0.757 175.290 176.094 -0.079 0.000 1.227 16 V CA -0.428 61.819 62.300 -0.089 0.000 0.954 16 V CB 1.998 33.805 31.823 -0.028 0.000 1.055 16 V HN 0.888 nan 8.190 nan 0.000 0.429 17 A N 6.075 128.870 122.820 -0.043 0.000 2.305 17 A HA 0.562 4.884 4.320 0.003 0.000 0.236 17 A C -0.032 177.713 177.584 0.268 0.000 1.392 17 A CA 0.613 52.711 52.037 0.102 0.000 1.205 17 A CB -0.916 18.199 19.000 0.191 0.000 0.881 17 A HN 0.952 nan 8.150 nan 0.000 0.558 18 I N -1.563 119.112 120.570 0.175 0.000 3.229 18 I HA 0.606 4.777 4.170 0.003 0.000 0.313 18 I C -0.769 175.419 176.117 0.120 0.000 1.317 18 I CA 0.087 61.501 61.300 0.190 0.000 0.940 18 I CB 2.235 40.316 38.000 0.136 0.000 1.315 18 I HN 0.247 nan 8.210 nan 0.000 0.484 19 S N 2.373 118.136 115.700 0.105 0.000 2.586 19 S HA 0.559 5.030 4.470 0.003 0.000 0.277 19 S C -2.807 171.827 174.600 0.057 0.000 1.131 19 S CA -0.805 57.437 58.200 0.070 0.000 0.848 19 S CB 1.499 64.742 63.200 0.072 0.000 1.091 19 S HN 0.339 nan 8.310 nan 0.000 0.453 20 P HA -0.176 nan 4.420 nan 0.000 0.214 20 P C 1.540 178.861 177.300 0.035 0.000 1.169 20 P CA 1.819 64.937 63.100 0.030 0.000 0.908 20 P CB 0.029 31.742 31.700 0.022 0.000 0.791 21 E N -0.382 119.839 120.200 0.036 0.000 2.086 21 E HA -0.212 4.140 4.350 0.003 0.000 0.200 21 E C 1.741 178.371 176.600 0.049 0.000 1.012 21 E CA 1.765 58.187 56.400 0.037 0.000 0.812 21 E CB -0.428 29.292 29.700 0.034 0.000 0.743 21 E HN -0.041 nan 8.360 nan 0.000 0.453 22 V N 0.459 120.415 119.914 0.069 0.000 2.515 22 V HA -0.201 3.921 4.120 0.003 0.000 0.250 22 V C 2.407 178.543 176.094 0.070 0.000 1.058 22 V CA 1.171 63.530 62.300 0.097 0.000 1.064 22 V CB -0.095 31.829 31.823 0.167 0.000 0.675 22 V HN 0.194 nan 8.190 nan 0.000 0.461 23 V N 0.429 120.371 119.914 0.048 0.000 2.220 23 V HA -0.371 3.751 4.120 0.003 0.000 0.246 23 V C 2.424 178.528 176.094 0.017 0.000 1.049 23 V CA 2.629 64.936 62.300 0.013 0.000 1.003 23 V CB -0.783 31.048 31.823 0.012 0.000 0.634 23 V HN 0.565 nan 8.190 nan 0.000 0.444 24 K N -0.234 120.182 120.400 0.027 0.000 2.173 24 K HA -0.253 4.069 4.320 0.003 0.000 0.207 24 K C 2.168 178.792 176.600 0.039 0.000 1.046 24 K CA 1.543 57.848 56.287 0.030 0.000 0.929 24 K CB -0.062 32.454 32.500 0.027 0.000 0.720 24 K HN 0.311 nan 8.250 nan 0.000 0.453 25 K N 0.381 120.807 120.400 0.045 0.000 2.076 25 K HA -0.038 4.284 4.320 0.003 0.000 0.204 25 K C 2.179 178.820 176.600 0.068 0.000 1.051 25 K CA 0.860 57.180 56.287 0.055 0.000 0.949 25 K CB -0.216 32.321 32.500 0.062 0.000 0.726 25 K HN 0.223 nan 8.250 nan 0.000 0.443 26 L N 0.838 122.084 121.223 0.038 0.000 1.994 26 L HA -0.211 4.131 4.340 0.003 0.000 0.208 26 L C 2.461 179.421 176.870 0.151 0.000 1.071 26 L CA 1.040 55.883 54.840 0.005 0.000 0.745 26 L CB -0.676 41.261 42.059 -0.204 0.000 0.892 26 L HN -0.110 nan 8.230 nan 0.000 0.431 27 V N 0.379 120.348 119.914 0.092 0.000 2.220 27 V HA -0.343 3.779 4.120 0.003 0.000 0.250 27 V C 2.604 178.759 176.094 0.101 0.000 1.056 27 V CA 2.282 64.641 62.300 0.098 0.000 1.016 27 V CB -1.612 30.242 31.823 0.051 0.000 0.639 27 V HN 0.645 nan 8.190 nan 0.000 0.446 28 G N -0.470 108.376 108.800 0.077 0.000 2.562 28 G HA2 -0.261 3.701 3.960 0.003 0.000 0.223 28 G HA3 -0.261 3.701 3.960 0.003 0.000 0.223 28 G C 1.297 176.247 174.900 0.083 0.000 1.102 28 G CA 1.098 46.237 45.100 0.065 0.000 0.742 28 G HN 0.524 nan 8.290 nan 0.000 0.587 29 L N 0.452 121.764 121.223 0.149 0.000 2.645 29 L HA 0.366 4.708 4.340 0.003 0.000 0.234 29 L C 1.805 178.733 176.870 0.096 0.000 1.165 29 L CA 0.664 55.607 54.840 0.172 0.000 0.944 29 L CB 0.218 42.459 42.059 0.302 0.000 1.149 29 L HN 0.298 nan 8.230 nan 0.000 0.446 30 G N -1.325 107.505 108.800 0.050 0.000 2.137 30 G HA2 -0.296 3.666 3.960 0.003 0.000 0.237 30 G HA3 -0.296 3.666 3.960 0.003 0.000 0.237 30 G C 0.114 174.910 174.900 -0.175 0.000 1.002 30 G CA -0.399 44.657 45.100 -0.075 0.000 0.702 30 G HN 0.165 nan 8.290 nan 0.000 0.515 31 F N 0.039 119.969 119.950 -0.034 0.000 2.411 31 F HA 0.642 5.171 4.527 0.003 0.000 0.324 31 F C 0.963 176.732 175.800 -0.053 0.000 1.086 31 F CA -0.650 57.318 58.000 -0.054 0.000 1.028 31 F CB 1.134 40.081 39.000 -0.089 0.000 1.284 31 F HN -0.079 nan 8.300 nan 0.000 0.501 32 E N 1.551 121.853 120.200 0.169 0.000 2.346 32 E HA 0.263 4.615 4.350 0.003 0.000 0.239 32 E C -1.355 175.280 176.600 0.057 0.000 0.943 32 E CA -0.330 56.113 56.400 0.073 0.000 0.751 32 E CB 1.432 31.151 29.700 0.032 0.000 1.241 32 E HN 0.259 nan 8.360 nan 0.000 0.423 33 V N 5.331 125.260 119.914 0.024 0.000 2.572 33 V HA 0.226 4.348 4.120 0.003 0.000 0.291 33 V C 0.487 176.564 176.094 -0.029 0.000 1.039 33 V CA 0.288 62.564 62.300 -0.040 0.000 1.055 33 V CB 0.491 32.277 31.823 -0.062 0.000 0.969 33 V HN 0.450 nan 8.190 nan 0.000 0.482 34 I N 5.613 126.158 120.570 -0.042 0.000 2.533 34 I HA 0.673 4.845 4.170 0.003 0.000 0.290 34 I C -0.675 175.426 176.117 -0.026 0.000 1.056 34 I CA -0.933 60.353 61.300 -0.023 0.000 1.057 34 I CB 2.146 40.138 38.000 -0.014 0.000 1.240 34 I HN 0.470 nan 8.210 nan 0.000 0.423 35 V N 2.727 122.633 119.914 -0.013 0.000 2.686 35 V HA 0.485 4.607 4.120 0.003 0.000 0.306 35 V C -0.346 175.748 176.094 0.000 0.000 1.065 35 V CA -0.535 61.762 62.300 -0.005 0.000 0.894 35 V CB 1.885 33.708 31.823 -0.000 0.000 1.004 35 V HN 0.935 nan 8.190 nan 0.000 0.424 36 E N 3.694 123.896 120.200 0.003 0.000 2.481 36 E HA 0.130 4.482 4.350 0.003 0.000 0.263 36 E C -0.038 176.564 176.600 0.002 0.000 0.992 36 E CA -0.197 56.205 56.400 0.003 0.000 0.938 36 E CB 0.734 30.437 29.700 0.004 0.000 0.933 36 E HN 0.925 nan 8.360 nan 0.000 0.453 37 Q N 2.843 122.644 119.800 0.001 0.000 2.364 37 Q HA 0.295 4.637 4.340 0.003 0.000 0.267 37 Q C 0.904 176.903 176.000 -0.000 0.000 0.999 37 Q CA 0.246 56.049 55.803 0.001 0.000 0.886 37 Q CB 0.717 29.456 28.738 0.000 0.000 1.243 37 Q HN 0.799 nan 8.270 nan 0.000 0.415 38 G N 0.947 109.747 108.800 -0.001 0.000 2.168 38 G HA2 -0.297 3.665 3.960 0.003 0.000 0.257 38 G HA3 -0.297 3.665 3.960 0.003 0.000 0.257 38 G C 0.771 175.669 174.900 -0.004 0.000 0.997 38 G CA 0.501 45.600 45.100 -0.002 0.000 0.708 38 G HN 1.278 nan 8.290 nan 0.000 0.520 39 A N -0.442 122.376 122.820 -0.002 0.000 2.119 39 A HA 0.470 4.792 4.320 0.003 0.000 0.217 39 A C 2.251 179.831 177.584 -0.007 0.000 1.153 39 A CA 2.055 54.089 52.037 -0.004 0.000 0.692 39 A CB -0.082 18.920 19.000 0.002 0.000 0.799 39 A HN 1.605 nan 8.150 nan 0.000 0.458 40 G N -1.349 107.449 108.800 -0.004 0.000 3.651 40 G HA2 0.340 4.302 3.960 0.003 0.000 0.279 40 G HA3 0.340 4.302 3.960 0.003 0.000 0.279 40 G C 0.910 175.806 174.900 -0.007 0.000 1.024 40 G CA 0.594 45.691 45.100 -0.005 0.000 0.813 40 G HN 0.124 nan 8.290 nan 0.000 0.518 41 V N 1.506 121.415 119.914 -0.008 0.000 2.255 41 V HA -0.137 3.985 4.120 0.003 0.000 0.247 41 V C 2.988 179.075 176.094 -0.012 0.000 1.051 41 V CA 2.532 64.827 62.300 -0.008 0.000 1.018 41 V CB -0.696 31.122 31.823 -0.008 0.000 0.641 41 V HN 0.400 nan 8.190 nan 0.000 0.445 42 G N -1.104 107.686 108.800 -0.016 0.000 2.559 42 G HA2 0.020 3.982 3.960 0.003 0.000 0.216 42 G HA3 0.020 3.982 3.960 0.003 0.000 0.216 42 G C 1.222 176.110 174.900 -0.020 0.000 1.126 42 G CA 0.804 45.892 45.100 -0.020 0.000 0.778 42 G HN 0.661 nan 8.290 nan 0.000 0.543 43 A N -0.694 122.116 122.820 -0.017 0.000 2.470 43 A HA 0.554 4.876 4.320 0.003 0.000 0.251 43 A C 1.376 178.955 177.584 -0.007 0.000 1.245 43 A CA 0.930 52.959 52.037 -0.014 0.000 0.932 43 A CB 0.153 19.144 19.000 -0.014 0.000 1.037 43 A HN 0.579 nan 8.150 nan 0.000 0.522 44 S N -1.023 114.672 115.700 -0.007 0.000 3.672 44 S HA -0.142 4.330 4.470 0.003 0.000 0.319 44 S C -0.095 174.505 174.600 -0.000 0.000 1.151 44 S CA 1.014 59.211 58.200 -0.004 0.000 0.911 44 S CB -2.030 61.167 63.200 -0.005 0.000 0.939 44 S HN 0.591 nan 8.310 nan 0.000 0.524 45 I N 2.414 122.985 120.570 0.001 0.000 2.390 45 I HA 0.269 4.441 4.170 0.003 0.000 0.283 45 I C 0.818 176.937 176.117 0.004 0.000 1.016 45 I CA -0.373 60.930 61.300 0.005 0.000 1.151 45 I CB 1.536 39.543 38.000 0.010 0.000 1.293 45 I HN 0.280 nan 8.210 nan 0.000 0.458 46 T N 0.091 114.647 114.554 0.004 0.000 2.913 46 T HA 0.181 4.533 4.350 0.003 0.000 0.287 46 T C 0.845 175.547 174.700 0.004 0.000 1.008 46 T CA -0.738 61.364 62.100 0.003 0.000 1.067 46 T CB 1.538 70.407 68.868 0.002 0.000 0.996 46 T HN 0.422 nan 8.240 nan 0.000 0.513 47 D N 1.644 122.046 120.400 0.003 0.000 2.221 47 D HA -0.107 4.534 4.640 0.003 0.000 0.204 47 D C 1.225 177.527 176.300 0.004 0.000 0.982 47 D CA 1.349 55.352 54.000 0.003 0.000 0.857 47 D CB -0.129 40.672 40.800 0.002 0.000 0.934 47 D HN 0.703 nan 8.370 nan 0.000 0.475 48 D N 1.106 121.509 120.400 0.003 0.000 2.078 48 D HA -0.095 4.546 4.640 0.003 0.000 0.193 48 D C 2.078 178.381 176.300 0.005 0.000 0.990 48 D CA 1.569 55.571 54.000 0.004 0.000 0.827 48 D CB -0.312 40.490 40.800 0.003 0.000 0.975 48 D HN 0.147 nan 8.370 nan 0.000 0.451 49 A N 0.008 122.832 122.820 0.006 0.000 2.067 49 A HA -0.052 4.270 4.320 0.003 0.000 0.219 49 A C 1.924 179.514 177.584 0.009 0.000 1.158 49 A CA 0.664 52.705 52.037 0.007 0.000 0.661 49 A CB -0.447 18.558 19.000 0.008 0.000 0.801 49 A HN 0.143 nan 8.150 nan 0.000 0.452 50 L N 0.245 121.473 121.223 0.009 0.000 2.109 50 L HA -0.074 4.268 4.340 0.003 0.000 0.207 50 L C 2.816 179.690 176.870 0.007 0.000 1.086 50 L CA 2.563 57.409 54.840 0.010 0.000 0.760 50 L CB -0.854 41.210 42.059 0.009 0.000 0.910 50 L HN 0.614 nan 8.230 nan 0.000 0.437 51 T N -3.817 110.741 114.554 0.006 0.000 2.809 51 T HA -0.023 4.329 4.350 0.003 0.000 0.260 51 T C 1.899 176.603 174.700 0.006 0.000 1.039 51 T CA 0.673 62.776 62.100 0.005 0.000 1.141 51 T CB -0.808 68.062 68.868 0.004 0.000 0.869 51 T HN 0.202 nan 8.240 nan 0.000 0.437 52 A N 1.539 124.363 122.820 0.006 0.000 2.204 52 A HA 0.256 4.578 4.320 0.003 0.000 0.220 52 A C 2.470 180.059 177.584 0.009 0.000 1.165 52 A CA 1.646 53.687 52.037 0.007 0.000 0.671 52 A CB -1.073 17.930 19.000 0.006 0.000 0.792 52 A HN 0.794 nan 8.150 nan 0.000 0.473 53 A N -2.568 120.258 122.820 0.010 0.000 2.115 53 A HA 0.460 4.782 4.320 0.003 0.000 0.211 53 A C 1.657 179.248 177.584 0.013 0.000 1.169 53 A CA 1.258 53.303 52.037 0.013 0.000 0.787 53 A CB -0.124 18.885 19.000 0.015 0.000 0.858 53 A HN 1.707 nan 8.150 nan 0.000 0.474 54 G N -2.502 106.304 108.800 0.010 0.000 2.234 54 G HA2 0.318 4.280 3.960 0.003 0.000 0.153 54 G HA3 0.318 4.280 3.960 0.003 0.000 0.153 54 G C 0.129 175.034 174.900 0.008 0.000 1.013 54 G CA 0.007 45.114 45.100 0.011 0.000 0.712 54 G HN 1.334 nan 8.290 nan 0.000 0.491 55 A N 0.455 123.277 122.820 0.004 0.000 2.324 55 A HA 0.851 5.173 4.320 0.003 0.000 0.330 55 A C 0.432 178.016 177.584 0.000 0.000 1.165 55 A CA 0.253 52.289 52.037 -0.001 0.000 0.813 55 A CB 0.971 19.968 19.000 -0.006 0.000 1.197 55 A HN 0.532 nan 8.150 nan 0.000 0.484 56 T N 2.571 117.124 114.554 -0.001 0.000 2.904 56 T HA 0.460 4.812 4.350 0.003 0.000 0.290 56 T C 0.069 174.768 174.700 -0.002 0.000 1.018 56 T CA -0.036 62.063 62.100 -0.000 0.000 1.075 56 T CB 0.432 69.300 68.868 -0.000 0.000 0.986 56 T HN 0.388 nan 8.240 nan 0.000 0.523 57 I N 1.720 122.290 120.570 -0.000 0.000 2.441 57 I HA 0.584 4.756 4.170 0.003 0.000 0.295 57 I C 0.323 176.440 176.117 -0.000 0.000 0.994 57 I CA -1.077 60.223 61.300 -0.000 0.000 1.144 57 I CB 1.175 39.176 38.000 0.001 0.000 1.314 57 I HN 0.702 nan 8.210 nan 0.000 0.445 58 A N 4.062 126.882 122.820 0.000 0.000 2.325 58 A HA 0.593 4.915 4.320 0.003 0.000 0.333 58 A C 0.864 178.449 177.584 0.001 0.000 1.155 58 A CA -0.367 51.670 52.037 0.001 0.000 0.814 58 A CB 0.994 19.994 19.000 0.001 0.000 1.206 58 A HN 0.735 nan 8.150 nan 0.000 0.482 59 S N -0.030 115.671 115.700 0.001 0.000 2.406 59 S HA 0.010 4.482 4.470 0.003 0.000 0.228 59 S C 1.091 175.692 174.600 0.001 0.000 1.020 59 S CA 1.496 59.697 58.200 0.001 0.000 0.965 59 S CB -0.300 62.901 63.200 0.001 0.000 0.798 59 S HN 1.181 nan 8.310 nan 0.000 0.488 60 T N -2.483 112.073 114.554 0.002 0.000 2.838 60 T HA 0.795 5.147 4.350 0.003 0.000 0.292 60 T C 0.928 175.630 174.700 0.004 0.000 1.113 60 T CA -0.321 61.780 62.100 0.002 0.000 1.008 60 T CB 1.520 70.390 68.868 0.002 0.000 1.259 60 T HN -0.051 nan 8.240 nan 0.000 0.520 61 A N 0.987 123.810 122.820 0.004 0.000 1.845 61 A HA 0.277 4.599 4.320 0.003 0.000 0.215 61 A C 2.663 180.252 177.584 0.008 0.000 1.195 61 A CA 2.242 54.283 52.037 0.007 0.000 0.616 61 A CB -1.681 17.323 19.000 0.007 0.000 0.832 61 A HN 1.527 nan 8.150 nan 0.000 0.443 62 A N -0.724 122.100 122.820 0.007 0.000 1.915 62 A HA -0.334 3.988 4.320 0.003 0.000 0.220 62 A C 2.121 179.709 177.584 0.007 0.000 1.198 62 A CA 2.172 54.213 52.037 0.007 0.000 0.647 62 A CB -0.749 18.254 19.000 0.006 0.000 0.825 62 A HN 0.692 nan 8.150 nan 0.000 0.456 63 Q N -1.205 118.598 119.800 0.006 0.000 2.172 63 Q HA 0.037 4.379 4.340 0.003 0.000 0.200 63 Q C 2.402 178.406 176.000 0.005 0.000 0.964 63 Q CA 1.090 56.896 55.803 0.005 0.000 0.855 63 Q CB -0.302 28.439 28.738 0.004 0.000 0.918 63 Q HN 0.726 nan 8.270 nan 0.000 0.444 64 A N 0.399 123.222 122.820 0.006 0.000 1.854 64 A HA -0.125 4.197 4.320 0.003 0.000 0.214 64 A C 1.887 179.475 177.584 0.007 0.000 1.192 64 A CA 1.008 53.047 52.037 0.004 0.000 0.611 64 A CB -0.442 18.560 19.000 0.004 0.000 0.832 64 A HN 0.236 nan 8.150 nan 0.000 0.442 65 L N 0.212 121.442 121.223 0.012 0.000 2.201 65 L HA -0.098 4.244 4.340 0.003 0.000 0.212 65 L C 2.524 179.404 176.870 0.016 0.000 1.105 65 L CA 1.609 56.459 54.840 0.017 0.000 0.775 65 L CB -0.855 41.218 42.059 0.023 0.000 0.913 65 L HN 0.514 nan 8.230 nan 0.000 0.440 66 S N 1.113 116.821 115.700 0.013 0.000 2.343 66 S HA -0.374 4.098 4.470 0.003 0.000 0.324 66 S C 1.280 175.889 174.600 0.014 0.000 1.144 66 S CA 2.571 60.778 58.200 0.012 0.000 1.548 66 S CB -0.387 62.818 63.200 0.008 0.000 1.368 66 S HN 0.716 nan 8.310 nan 0.000 0.477 67 Q N 0.293 120.101 119.800 0.013 0.000 2.318 67 Q HA 0.745 5.087 4.340 0.003 0.000 0.371 67 Q C -0.461 175.550 176.000 0.019 0.000 0.896 67 Q CA -0.114 55.698 55.803 0.015 0.000 1.134 67 Q CB 0.818 29.563 28.738 0.010 0.000 1.329 67 Q HN 0.546 nan 8.270 nan 0.000 0.413 68 A N 0.556 123.390 122.820 0.023 0.000 2.309 68 A HA 0.272 4.594 4.320 0.003 0.000 0.298 68 A C 0.218 177.829 177.584 0.045 0.000 1.165 68 A CA -0.530 51.524 52.037 0.029 0.000 0.821 68 A CB 0.537 19.549 19.000 0.019 0.000 1.102 68 A HN 0.415 nan 8.150 nan 0.000 0.500 69 D N 0.607 121.043 120.400 0.060 0.000 2.333 69 D HA 0.104 4.746 4.640 0.003 0.000 0.208 69 D C -0.240 176.128 176.300 0.113 0.000 0.984 69 D CA 1.162 55.209 54.000 0.077 0.000 0.873 69 D CB 0.555 41.397 40.800 0.069 0.000 0.935 69 D HN 0.215 nan 8.370 nan 0.000 0.521 70 V N 1.165 121.144 119.914 0.108 0.000 2.733 70 V HA 0.271 4.392 4.120 0.003 0.000 0.306 70 V C -0.530 175.580 176.094 0.027 0.000 1.084 70 V CA -0.745 61.624 62.300 0.114 0.000 0.905 70 V CB 3.003 34.909 31.823 0.140 0.000 1.010 70 V HN -0.272 nan 8.190 nan 0.000 0.424 71 V N 3.367 123.346 119.914 0.109 0.000 2.656 71 V HA 0.636 4.758 4.120 0.003 0.000 0.307 71 V C -1.368 174.920 176.094 0.322 0.000 1.051 71 V CA -0.624 61.742 62.300 0.109 0.000 0.893 71 V CB 2.391 34.280 31.823 0.109 0.000 0.999 71 V HN 0.821 nan 8.190 nan 0.000 0.426 72 W N 3.749 125.084 121.300 0.059 0.000 2.736 72 W HA 0.832 5.494 4.660 0.003 0.000 0.335 72 W C -0.181 176.373 176.519 0.058 0.000 1.059 72 W CA -1.360 56.031 57.345 0.077 0.000 1.226 72 W CB 1.856 31.362 29.460 0.076 0.000 1.416 72 W HN 0.618 nan 8.180 nan 0.000 0.505 73 K N -0.571 119.996 120.400 0.277 0.000 2.615 73 K HA 0.530 4.852 4.320 0.003 0.000 0.291 73 K C -0.071 176.544 176.600 0.025 0.000 1.017 73 K CA -0.729 55.626 56.287 0.113 0.000 0.882 73 K CB 1.802 34.347 32.500 0.075 0.000 1.522 73 K HN 0.158 nan 8.250 nan 0.000 0.412 74 V N -1.722 118.084 119.914 -0.181 0.000 2.374 74 V HA 0.041 4.163 4.120 0.003 0.000 0.241 74 V C 0.356 176.418 176.094 -0.053 0.000 1.034 74 V CA 0.922 62.987 62.300 -0.391 0.000 1.037 74 V CB -0.212 31.139 31.823 -0.787 0.000 0.682 74 V HN 0.664 nan 8.190 nan 0.000 0.463 75 Q N 1.491 121.252 119.800 -0.064 0.000 2.222 75 Q HA 0.403 4.745 4.340 0.003 0.000 0.252 75 Q C -0.356 175.639 176.000 -0.007 0.000 0.926 75 Q CA -0.810 54.971 55.803 -0.037 0.000 0.899 75 Q CB 1.834 30.528 28.738 -0.073 0.000 1.250 75 Q HN 0.739 nan 8.270 nan 0.000 0.441 76 R N 1.561 122.056 120.500 -0.008 0.000 2.587 76 R HA 0.050 4.392 4.340 0.003 0.000 0.268 76 R C -2.259 174.042 176.300 0.001 0.000 0.978 76 R CA -0.827 55.276 56.100 0.006 0.000 1.097 76 R CB -0.711 29.582 30.300 -0.011 0.000 0.917 76 R HN 0.233 nan 8.270 nan 0.000 0.414 77 P HA -0.054 nan 4.420 nan 0.000 0.269 77 P C -0.427 176.873 177.300 0.001 0.000 1.209 77 P CA 0.133 63.239 63.100 0.011 0.000 0.776 77 P CB 0.676 32.389 31.700 0.022 0.000 0.876 78 M N 1.654 121.253 119.600 -0.001 0.000 2.211 78 M HA 0.186 4.668 4.480 0.003 0.000 0.356 78 M C 1.217 177.517 176.300 -0.001 0.000 1.216 78 M CA -0.017 55.280 55.300 -0.005 0.000 1.134 78 M CB 0.721 33.317 32.600 -0.006 0.000 1.564 78 M HN 0.395 nan 8.290 nan 0.000 0.463 79 T N -0.422 114.130 114.554 -0.003 0.000 2.862 79 T HA 0.542 4.894 4.350 0.003 0.000 0.276 79 T C 1.091 175.791 174.700 -0.001 0.000 0.974 79 T CA -0.450 61.649 62.100 -0.001 0.000 0.966 79 T CB 1.294 70.161 68.868 -0.003 0.000 1.072 79 T HN 0.687 nan 8.240 nan 0.000 0.538 80 A N 0.024 122.844 122.820 -0.000 0.000 1.930 80 A HA -0.016 4.306 4.320 0.003 0.000 0.217 80 A C 2.122 179.705 177.584 -0.001 0.000 1.175 80 A CA 1.752 53.789 52.037 -0.000 0.000 0.627 80 A CB -1.232 17.768 19.000 0.001 0.000 0.815 80 A HN 0.973 nan 8.150 nan 0.000 0.443 81 E N 0.225 120.424 120.200 -0.002 0.000 2.455 81 E HA -0.152 4.200 4.350 0.003 0.000 0.202 81 E C 1.400 177.997 176.600 -0.004 0.000 1.045 81 E CA 1.258 57.656 56.400 -0.003 0.000 0.872 81 E CB -0.158 29.541 29.700 -0.003 0.000 0.792 81 E HN 0.743 nan 8.360 nan 0.000 0.542 82 E N -2.207 117.991 120.200 -0.004 0.000 2.498 82 E HA 0.203 4.555 4.350 0.003 0.000 0.203 82 E C 1.011 177.608 176.600 -0.005 0.000 1.013 82 E CA 0.317 56.714 56.400 -0.006 0.000 0.927 82 E CB 0.962 30.658 29.700 -0.008 0.000 1.012 82 E HN 0.339 nan 8.360 nan 0.000 0.482 83 G N 1.151 109.949 108.800 -0.004 0.000 2.391 83 G HA2 -0.190 3.772 3.960 0.003 0.000 0.204 83 G HA3 -0.190 3.772 3.960 0.003 0.000 0.204 83 G C 0.479 175.378 174.900 -0.002 0.000 1.012 83 G CA 0.049 45.148 45.100 -0.003 0.000 0.651 83 G HN 0.180 nan 8.290 nan 0.000 0.494 84 T N 1.099 115.652 114.554 -0.003 0.000 2.848 84 T HA 0.546 4.898 4.350 0.003 0.000 0.285 84 T C -1.747 172.953 174.700 -0.000 0.000 0.995 84 T CA -0.354 61.745 62.100 -0.001 0.000 0.970 84 T CB 2.282 71.148 68.868 -0.002 0.000 0.976 84 T HN 0.117 nan 8.240 nan 0.000 0.441 85 D N 2.077 122.478 120.400 0.001 0.000 2.499 85 D HA 0.252 4.894 4.640 0.003 0.000 0.225 85 D C 0.901 177.205 176.300 0.005 0.000 1.124 85 D CA -0.342 53.659 54.000 0.003 0.000 0.938 85 D CB 0.695 41.497 40.800 0.003 0.000 1.014 85 D HN 0.543 nan 8.370 nan 0.000 0.517 86 E N 1.196 121.400 120.200 0.006 0.000 2.086 86 E HA -0.091 4.261 4.350 0.003 0.000 0.190 86 E C 1.942 178.550 176.600 0.014 0.000 0.975 86 E CA 0.282 56.688 56.400 0.010 0.000 0.813 86 E CB 0.343 30.049 29.700 0.010 0.000 0.768 86 E HN 0.293 nan 8.360 nan 0.000 0.457 87 V N 1.242 121.164 119.914 0.013 0.000 2.453 87 V HA -0.286 3.836 4.120 0.003 0.000 0.252 87 V C 2.072 178.175 176.094 0.015 0.000 1.068 87 V CA 2.137 64.447 62.300 0.015 0.000 1.070 87 V CB -0.364 31.466 31.823 0.011 0.000 0.664 87 V HN 0.316 nan 8.190 nan 0.000 0.461 88 A N -0.321 122.506 122.820 0.011 0.000 1.933 88 A HA -0.095 4.227 4.320 0.003 0.000 0.218 88 A C 1.994 179.585 177.584 0.013 0.000 1.175 88 A CA 1.892 53.935 52.037 0.010 0.000 0.628 88 A CB -0.573 18.432 19.000 0.008 0.000 0.814 88 A HN 0.530 nan 8.150 nan 0.000 0.444 89 L N -0.051 121.180 121.223 0.014 0.000 2.201 89 L HA 0.045 4.386 4.340 0.003 0.000 0.212 89 L C 0.972 177.854 176.870 0.019 0.000 1.105 89 L CA 0.720 55.569 54.840 0.015 0.000 0.775 89 L CB -0.886 41.182 42.059 0.015 0.000 0.913 89 L HN 0.326 nan 8.230 nan 0.000 0.440 90 I N 0.510 121.094 120.570 0.024 0.000 2.648 90 I HA -0.054 4.118 4.170 0.003 0.000 0.284 90 I C 1.008 177.141 176.117 0.027 0.000 1.153 90 I CA -0.092 61.227 61.300 0.031 0.000 1.426 90 I CB 0.217 38.240 38.000 0.038 0.000 1.381 90 I HN 0.087 nan 8.210 nan 0.000 0.571 91 K N 6.507 126.924 120.400 0.029 0.000 2.436 91 K HA -0.002 4.320 4.320 0.003 0.000 0.275 91 K C 0.229 176.845 176.600 0.027 0.000 0.999 91 K CA -0.275 56.027 56.287 0.026 0.000 0.980 91 K CB 0.570 33.087 32.500 0.028 0.000 0.919 91 K HN 0.600 nan 8.250 nan 0.000 0.484 92 E N 2.613 122.826 120.200 0.021 0.000 2.414 92 E HA 0.034 4.386 4.350 0.003 0.000 0.263 92 E C 0.534 177.148 176.600 0.024 0.000 1.000 92 E CA 0.954 57.366 56.400 0.020 0.000 0.914 92 E CB 0.149 29.858 29.700 0.015 0.000 0.948 92 E HN 0.848 nan 8.360 nan 0.000 0.444 93 G N 2.394 111.209 108.800 0.025 0.000 2.179 93 G HA2 -0.326 3.635 3.960 0.003 0.000 0.260 93 G HA3 -0.326 3.635 3.960 0.003 0.000 0.260 93 G C 0.388 175.314 174.900 0.044 0.000 0.977 93 G CA 0.194 45.312 45.100 0.030 0.000 0.641 93 G HN 0.884 nan 8.290 nan 0.000 0.533 94 A N -0.833 122.017 122.820 0.050 0.000 2.292 94 A HA 0.750 5.072 4.320 0.003 0.000 0.265 94 A C 0.501 178.142 177.584 0.094 0.000 1.133 94 A CA 0.565 52.645 52.037 0.072 0.000 0.807 94 A CB 0.832 19.873 19.000 0.068 0.000 1.102 94 A HN 1.169 nan 8.150 nan 0.000 0.502 95 V N 0.075 120.073 119.914 0.140 0.000 2.513 95 V HA 0.516 4.638 4.120 0.003 0.000 0.299 95 V C -0.707 175.522 176.094 0.224 0.000 1.035 95 V CA -0.415 62.008 62.300 0.204 0.000 0.889 95 V CB 1.299 33.306 31.823 0.307 0.000 0.988 95 V HN 0.756 nan 8.190 nan 0.000 0.440 96 L N 5.693 127.049 121.223 0.220 0.000 2.381 96 L HA 0.738 5.080 4.340 0.003 0.000 0.274 96 L C -0.700 176.337 176.870 0.279 0.000 0.988 96 L CA -0.139 54.836 54.840 0.225 0.000 0.824 96 L CB 1.695 43.831 42.059 0.128 0.000 1.263 96 L HN 0.672 nan 8.230 nan 0.000 0.410 97 M N 6.188 125.981 119.600 0.321 0.000 2.259 97 M HA 0.688 5.169 4.480 0.003 0.000 0.304 97 M C -0.831 175.541 176.300 0.121 0.000 1.019 97 M CA -0.472 54.946 55.300 0.196 0.000 0.922 97 M CB 1.735 34.418 32.600 0.139 0.000 1.600 97 M HN 0.931 nan 8.290 nan 0.000 0.433 98 C N -0.423 118.921 119.300 0.075 0.000 3.241 98 C HA 0.343 4.805 4.460 0.003 0.000 0.354 98 C C -0.891 174.202 174.990 0.172 0.000 1.462 98 C CA -1.043 58.075 59.018 0.167 0.000 1.169 98 C CB 1.439 29.275 27.740 0.159 0.000 1.618 98 C HN 1.005 nan 8.230 nan 0.000 0.429 99 H N 1.068 120.223 119.070 0.141 0.000 2.882 99 H HA 0.444 5.002 4.556 0.003 0.000 0.258 99 H C 0.876 176.221 175.328 0.029 0.000 1.579 99 H CA -0.527 55.569 56.048 0.080 0.000 1.340 99 H CB 0.289 30.135 29.762 0.140 0.000 1.645 99 H HN 0.578 nan 8.280 nan 0.000 0.541 100 L N 3.364 124.711 121.223 0.206 0.000 2.093 100 L HA -0.032 4.309 4.340 0.003 0.000 0.208 100 L C 1.573 178.477 176.870 0.057 0.000 1.085 100 L CA 1.126 56.019 54.840 0.088 0.000 0.755 100 L CB -0.217 41.864 42.059 0.037 0.000 0.904 100 L HN 0.996 nan 8.230 nan 0.000 0.435 101 G N -0.721 108.160 108.800 0.136 0.000 2.314 101 G HA2 -0.292 3.670 3.960 0.003 0.000 0.292 101 G HA3 -0.292 3.670 3.960 0.003 0.000 0.292 101 G C 0.901 175.805 174.900 0.007 0.000 1.059 101 G CA 0.463 45.593 45.100 0.051 0.000 0.982 101 G HN 0.497 nan 8.290 nan 0.000 0.505 102 A N -0.021 122.795 122.820 -0.008 0.000 1.841 102 A HA 0.157 4.479 4.320 0.003 0.000 0.214 102 A C 2.394 179.952 177.584 -0.043 0.000 1.195 102 A CA 1.589 53.600 52.037 -0.042 0.000 0.611 102 A CB -0.348 18.598 19.000 -0.090 0.000 0.835 102 A HN 1.025 nan 8.150 nan 0.000 0.443 103 L N -0.447 120.742 121.223 -0.057 0.000 2.651 103 L HA -0.080 4.262 4.340 0.003 0.000 0.236 103 L C 1.754 178.619 176.870 -0.008 0.000 1.173 103 L CA 1.365 56.186 54.840 -0.031 0.000 0.843 103 L CB -0.706 41.337 42.059 -0.027 0.000 0.964 103 L HN 0.469 nan 8.230 nan 0.000 0.454 104 T N -1.545 113.004 114.554 -0.009 0.000 3.209 104 T HA 0.178 4.529 4.350 0.003 0.000 0.295 104 T C 0.439 175.133 174.700 -0.010 0.000 0.977 104 T CA -0.180 61.916 62.100 -0.006 0.000 0.922 104 T CB 0.020 68.887 68.868 -0.003 0.000 1.152 104 T HN 0.198 nan 8.240 nan 0.000 0.527 105 N N 1.463 120.156 118.700 -0.012 0.000 2.697 105 N HA 0.204 4.946 4.740 0.003 0.000 0.253 105 N C 0.774 176.278 175.510 -0.011 0.000 1.604 105 N CA -0.174 52.868 53.050 -0.013 0.000 0.772 105 N CB 1.057 39.533 38.487 -0.019 0.000 1.267 105 N HN 0.181 nan 8.380 nan 0.000 0.510 106 R N 1.261 121.757 120.500 -0.006 0.000 2.117 106 R HA -0.092 4.250 4.340 0.003 0.000 0.243 106 R C -0.904 175.394 176.300 -0.004 0.000 1.143 106 R CA 1.905 58.003 56.100 -0.003 0.000 0.968 106 R CB -0.379 29.922 30.300 0.001 0.000 0.863 106 R HN 0.229 nan 8.270 nan 0.000 0.444 107 P HA -0.199 nan 4.420 nan 0.000 0.214 107 P C 1.391 178.688 177.300 -0.005 0.000 1.163 107 P CA 1.164 64.261 63.100 -0.004 0.000 0.883 107 P CB -0.088 31.609 31.700 -0.005 0.000 0.788 108 V N -0.259 119.650 119.914 -0.007 0.000 2.332 108 V HA -0.208 3.914 4.120 0.003 0.000 0.248 108 V C 2.149 178.239 176.094 -0.006 0.000 1.055 108 V CA 1.913 64.209 62.300 -0.006 0.000 1.038 108 V CB -0.999 30.820 31.823 -0.007 0.000 0.651 108 V HN -0.115 nan 8.190 nan 0.000 0.450 109 V N 0.185 120.093 119.914 -0.010 0.000 2.332 109 V HA -0.275 3.847 4.120 0.003 0.000 0.248 109 V C 2.467 178.556 176.094 -0.009 0.000 1.055 109 V CA 2.560 64.852 62.300 -0.013 0.000 1.038 109 V CB -0.769 31.045 31.823 -0.014 0.000 0.651 109 V HN 0.658 nan 8.190 nan 0.000 0.450 110 E N 0.215 120.413 120.200 -0.005 0.000 2.047 110 E HA -0.149 4.202 4.350 0.003 0.000 0.191 110 E C 2.401 179.000 176.600 -0.002 0.000 0.987 110 E CA 1.154 57.552 56.400 -0.002 0.000 0.799 110 E CB -0.390 29.309 29.700 -0.000 0.000 0.752 110 E HN 0.572 nan 8.360 nan 0.000 0.449 111 A N 1.664 124.483 122.820 -0.002 0.000 1.903 111 A HA -0.241 4.081 4.320 0.003 0.000 0.219 111 A C 2.244 179.828 177.584 0.001 0.000 1.191 111 A CA 1.497 53.534 52.037 0.000 0.000 0.638 111 A CB -0.919 18.081 19.000 0.001 0.000 0.823 111 A HN 0.154 nan 8.150 nan 0.000 0.451 112 L N -1.025 120.198 121.223 -0.001 0.000 2.046 112 L HA -0.179 4.163 4.340 0.003 0.000 0.208 112 L C 2.817 179.685 176.870 -0.004 0.000 1.077 112 L CA 1.816 56.655 54.840 -0.001 0.000 0.747 112 L CB -1.048 41.007 42.059 -0.006 0.000 0.896 112 L HN 0.379 nan 8.230 nan 0.000 0.432 113 T N -0.398 114.152 114.554 -0.007 0.000 2.737 113 T HA -0.179 4.173 4.350 0.003 0.000 0.269 113 T C 1.899 176.598 174.700 -0.002 0.000 1.040 113 T CA 1.096 63.192 62.100 -0.006 0.000 1.142 113 T CB -0.111 68.754 68.868 -0.005 0.000 0.861 113 T HN 0.222 nan 8.240 nan 0.000 0.456 114 K N 1.623 122.023 120.400 0.000 0.000 2.020 114 K HA -0.068 4.253 4.320 0.003 0.000 0.212 114 K C 1.987 178.589 176.600 0.004 0.000 1.050 114 K CA 1.340 57.629 56.287 0.002 0.000 0.929 114 K CB -0.428 32.074 32.500 0.003 0.000 0.714 114 K HN 0.407 nan 8.250 nan 0.000 0.443 115 R N 1.477 121.980 120.500 0.005 0.000 2.340 115 R HA 0.067 4.409 4.340 0.003 0.000 0.215 115 R C 0.019 176.324 176.300 0.008 0.000 1.017 115 R CA -0.006 56.098 56.100 0.008 0.000 1.111 115 R CB -0.280 30.026 30.300 0.010 0.000 1.049 115 R HN 0.207 nan 8.270 nan 0.000 0.490 116 K N 0.634 121.037 120.400 0.005 0.000 3.035 116 K HA -0.195 4.127 4.320 0.003 0.000 0.262 116 K C -0.316 176.287 176.600 0.004 0.000 1.024 116 K CA 0.611 56.900 56.287 0.004 0.000 0.748 116 K CB -1.390 31.114 32.500 0.008 0.000 1.247 116 K HN 0.351 nan 8.250 nan 0.000 0.482 117 I N 0.364 120.935 120.570 0.001 0.000 2.612 117 I HA 0.077 4.249 4.170 0.003 0.000 0.295 117 I C 0.851 176.952 176.117 -0.026 0.000 1.011 117 I CA -0.295 61.007 61.300 0.003 0.000 1.326 117 I CB 1.516 39.523 38.000 0.011 0.000 1.427 117 I HN -0.068 nan 8.210 nan 0.000 0.537 118 T N 4.877 119.411 114.554 -0.034 0.000 2.756 118 T HA 0.565 4.917 4.350 0.003 0.000 0.290 118 T C -0.252 174.321 174.700 -0.212 0.000 0.985 118 T CA -0.464 61.556 62.100 -0.133 0.000 0.955 118 T CB 1.004 69.815 68.868 -0.096 0.000 0.930 118 T HN 0.666 nan 8.240 nan 0.000 0.451 119 A N 3.715 126.361 122.820 -0.291 0.000 2.318 119 A HA 0.747 5.069 4.320 0.003 0.000 0.324 119 A C -1.395 175.951 177.584 -0.396 0.000 1.170 119 A CA -0.673 51.226 52.037 -0.231 0.000 0.810 119 A CB 0.658 19.604 19.000 -0.090 0.000 1.198 119 A HN 0.818 nan 8.150 nan 0.000 0.484 120 Y N 1.368 121.685 120.300 0.028 0.000 2.356 120 Y HA 0.505 5.057 4.550 0.003 0.000 0.334 120 Y C 0.704 176.528 175.900 -0.127 0.000 0.958 120 Y CA -0.493 57.586 58.100 -0.035 0.000 1.196 120 Y CB 1.714 40.170 38.460 -0.007 0.000 1.137 120 Y HN 0.774 nan 8.280 nan 0.000 0.485 121 A N 4.328 127.132 122.820 -0.027 0.000 2.437 121 A HA 0.216 4.538 4.320 0.003 0.000 0.303 121 A C 1.295 178.784 177.584 -0.159 0.000 1.324 121 A CA -0.426 51.570 52.037 -0.069 0.000 0.983 121 A CB 0.054 19.010 19.000 -0.073 0.000 1.142 121 A HN 0.974 nan 8.150 nan 0.000 0.541 122 M N 2.013 121.474 119.600 -0.231 0.000 2.108 122 M HA -0.206 4.276 4.480 0.003 0.000 0.257 122 M C 2.335 178.430 176.300 -0.341 0.000 1.071 122 M CA 2.256 57.330 55.300 -0.378 0.000 1.093 122 M CB -0.350 31.991 32.600 -0.432 0.000 1.345 122 M HN 0.884 nan 8.290 nan 0.000 0.403 123 E N -0.319 119.676 120.200 -0.343 0.000 2.333 123 E HA -0.196 4.156 4.350 0.003 0.000 0.198 123 E C 1.539 178.028 176.600 -0.185 0.000 1.007 123 E CA 1.158 57.350 56.400 -0.346 0.000 0.845 123 E CB -0.812 28.641 29.700 -0.411 0.000 0.766 123 E HN 0.574 nan 8.360 nan 0.000 0.507 124 L N 0.543 121.675 121.223 -0.150 0.000 2.591 124 L HA 0.170 4.512 4.340 0.003 0.000 0.228 124 L C 1.176 178.005 176.870 -0.067 0.000 1.133 124 L CA -0.518 54.266 54.840 -0.094 0.000 0.880 124 L CB -0.372 41.624 42.059 -0.105 0.000 1.033 124 L HN 0.114 nan 8.230 nan 0.000 0.450 125 M N 1.785 121.315 119.600 -0.116 0.000 2.226 125 M HA 0.025 4.507 4.480 0.003 0.000 0.352 125 M C -2.076 174.205 176.300 -0.031 0.000 1.226 125 M CA -0.819 54.431 55.300 -0.085 0.000 0.943 125 M CB -0.035 32.483 32.600 -0.136 0.000 1.805 125 M HN -0.213 nan 8.290 nan 0.000 0.465 126 P HA 0.157 nan 4.420 nan 0.000 0.272 126 P C -1.262 176.040 177.300 0.003 0.000 1.223 126 P CA -0.018 63.093 63.100 0.019 0.000 0.784 126 P CB 0.409 32.133 31.700 0.040 0.000 0.923 127 R N 3.314 123.815 120.500 0.003 0.000 2.408 127 R HA 0.406 4.748 4.340 0.003 0.000 0.308 127 R C -0.130 176.170 176.300 0.001 0.000 1.210 127 R CA -0.227 55.870 56.100 -0.004 0.000 1.115 127 R CB -0.534 29.764 30.300 -0.004 0.000 1.127 127 R HN 0.559 nan 8.270 nan 0.000 0.523 128 I N -1.527 119.044 120.570 0.001 0.000 2.563 128 I HA 0.231 4.403 4.170 0.003 0.000 0.285 128 I C 0.729 176.845 176.117 -0.001 0.000 1.123 128 I CA -0.819 60.483 61.300 0.003 0.000 1.059 128 I CB 2.207 40.213 38.000 0.011 0.000 1.229 128 I HN 0.132 nan 8.210 nan 0.000 0.442 129 S N 4.642 120.339 115.700 -0.005 0.000 2.642 129 S HA -0.363 4.109 4.470 0.003 0.000 0.330 129 S C 1.811 176.406 174.600 -0.009 0.000 1.309 129 S CA 3.039 61.235 58.200 -0.008 0.000 1.141 129 S CB -0.675 62.521 63.200 -0.007 0.000 1.210 129 S HN 0.944 nan 8.310 nan 0.000 0.440 130 R N 1.245 121.741 120.500 -0.006 0.000 2.339 130 R HA 0.289 4.631 4.340 0.003 0.000 0.199 130 R C 1.493 177.789 176.300 -0.006 0.000 1.018 130 R CA 1.048 57.142 56.100 -0.009 0.000 1.036 130 R CB -0.174 30.120 30.300 -0.010 0.000 0.899 130 R HN 0.395 nan 8.270 nan 0.000 0.473 131 A N 0.626 123.445 122.820 -0.002 0.000 2.431 131 A HA 0.132 4.454 4.320 0.003 0.000 0.239 131 A C 1.468 179.040 177.584 -0.019 0.000 1.230 131 A CA -0.400 51.639 52.037 0.003 0.000 0.928 131 A CB 0.232 19.243 19.000 0.019 0.000 1.006 131 A HN 0.330 nan 8.150 nan 0.000 0.520 132 Q N 0.511 120.297 119.800 -0.023 0.000 2.291 132 Q HA -0.138 4.204 4.340 0.003 0.000 0.206 132 Q C 1.885 177.857 176.000 -0.045 0.000 0.976 132 Q CA 1.606 57.388 55.803 -0.034 0.000 0.875 132 Q CB -0.218 28.504 28.738 -0.027 0.000 0.927 132 Q HN 0.779 nan 8.270 nan 0.000 0.450 133 S N -0.975 114.701 115.700 -0.039 0.000 2.603 133 S HA 0.077 4.548 4.470 0.003 0.000 0.220 133 S C 1.483 176.044 174.600 -0.066 0.000 0.967 133 S CA 0.279 58.452 58.200 -0.047 0.000 0.920 133 S CB 0.129 63.309 63.200 -0.033 0.000 0.773 133 S HN 0.266 nan 8.310 nan 0.000 0.529 134 M N 0.902 120.462 119.600 -0.067 0.000 2.308 134 M HA 0.286 4.768 4.480 0.003 0.000 0.269 134 M C -0.125 176.069 176.300 -0.177 0.000 1.040 134 M CA -0.119 55.124 55.300 -0.095 0.000 1.024 134 M CB 0.454 33.056 32.600 0.004 0.000 1.465 134 M HN 0.066 nan 8.290 nan 0.000 0.517 135 D N 2.130 122.442 120.400 -0.146 0.000 2.338 135 D HA 0.068 4.710 4.640 0.003 0.000 0.255 135 D C 0.937 177.111 176.300 -0.210 0.000 1.237 135 D CA 0.086 53.987 54.000 -0.165 0.000 0.883 135 D CB 0.705 41.443 40.800 -0.104 0.000 1.087 135 D HN 0.459 nan 8.370 nan 0.000 0.485 136 I N 0.903 121.294 120.570 -0.299 0.000 3.226 136 I HA -0.014 4.158 4.170 0.003 0.000 0.277 136 I C 1.212 177.222 176.117 -0.178 0.000 1.243 136 I CA -0.141 60.959 61.300 -0.335 0.000 1.459 136 I CB 0.088 37.723 38.000 -0.608 0.000 1.093 136 I HN 0.207 nan 8.210 nan 0.000 0.453 137 L N 1.884 123.006 121.223 -0.169 0.000 2.056 137 L HA -0.127 4.215 4.340 0.003 0.000 0.207 137 L C 2.881 179.726 176.870 -0.042 0.000 1.078 137 L CA 2.343 57.126 54.840 -0.096 0.000 0.749 137 L CB -0.759 41.241 42.059 -0.099 0.000 0.901 137 L HN 0.561 nan 8.230 nan 0.000 0.433 138 S N -2.325 113.344 115.700 -0.052 0.000 2.439 138 S HA -0.083 4.388 4.470 0.003 0.000 0.224 138 S C 2.108 176.699 174.600 -0.016 0.000 1.029 138 S CA 0.620 58.805 58.200 -0.025 0.000 0.946 138 S CB -0.625 62.558 63.200 -0.029 0.000 0.797 138 S HN 0.487 nan 8.310 nan 0.000 0.504 139 S N 2.188 117.866 115.700 -0.036 0.000 2.368 139 S HA -0.163 4.309 4.470 0.003 0.000 0.225 139 S C 2.009 176.621 174.600 0.019 0.000 1.030 139 S CA 0.968 59.156 58.200 -0.019 0.000 0.999 139 S CB -0.612 62.560 63.200 -0.046 0.000 0.844 139 S HN 0.480 nan 8.310 nan 0.000 0.459 140 Q N 1.429 121.252 119.800 0.039 0.000 2.062 140 Q HA 0.146 4.488 4.340 0.003 0.000 0.196 140 Q C 2.634 178.674 176.000 0.068 0.000 0.967 140 Q CA 1.425 57.274 55.803 0.078 0.000 0.832 140 Q CB -1.023 27.790 28.738 0.124 0.000 0.899 140 Q HN 0.607 nan 8.270 nan 0.000 0.442 141 S N 1.980 117.713 115.700 0.055 0.000 2.383 141 S HA -0.168 4.304 4.470 0.003 0.000 0.229 141 S C 1.710 176.346 174.600 0.060 0.000 1.030 141 S CA 1.279 59.512 58.200 0.056 0.000 1.002 141 S CB -0.371 62.855 63.200 0.044 0.000 0.829 141 S HN 0.444 nan 8.310 nan 0.000 0.467 142 N N 1.481 120.211 118.700 0.049 0.000 2.069 142 N HA -0.116 4.626 4.740 0.003 0.000 0.191 142 N C 1.700 177.262 175.510 0.087 0.000 1.031 142 N CA 1.294 54.378 53.050 0.056 0.000 0.852 142 N CB -0.248 38.258 38.487 0.031 0.000 1.018 142 N HN 0.375 nan 8.380 nan 0.000 0.423 143 L N 0.655 121.926 121.223 0.080 0.000 2.201 143 L HA -0.074 4.268 4.340 0.003 0.000 0.212 143 L C 2.681 179.651 176.870 0.167 0.000 1.105 143 L CA 0.970 55.881 54.840 0.118 0.000 0.775 143 L CB -0.455 41.648 42.059 0.075 0.000 0.913 143 L HN 0.209 nan 8.230 nan 0.000 0.440 144 A N 0.426 123.314 122.820 0.113 0.000 1.969 144 A HA -0.055 4.266 4.320 0.003 0.000 0.218 144 A C 2.414 180.052 177.584 0.089 0.000 1.169 144 A CA 1.470 53.564 52.037 0.095 0.000 0.635 144 A CB -0.994 18.052 19.000 0.076 0.000 0.810 144 A HN 0.417 nan 8.150 nan 0.000 0.445 145 G N -1.460 107.400 108.800 0.099 0.000 2.408 145 G HA2 -0.240 3.722 3.960 0.003 0.000 0.217 145 G HA3 -0.240 3.722 3.960 0.003 0.000 0.217 145 G C 1.513 176.462 174.900 0.083 0.000 1.150 145 G CA 1.232 46.383 45.100 0.085 0.000 0.776 145 G HN 0.610 nan 8.290 nan 0.000 0.542 146 Y N 1.335 121.647 120.300 0.020 0.000 2.114 146 Y HA -0.042 4.509 4.550 0.003 0.000 0.284 146 Y C 2.885 178.787 175.900 0.004 0.000 1.143 146 Y CA 1.796 59.901 58.100 0.008 0.000 1.135 146 Y CB -0.214 38.246 38.460 0.000 0.000 0.980 146 Y HN -0.015 nan 8.280 nan 0.000 0.499 147 R N 0.853 121.281 120.500 -0.120 0.000 2.117 147 R HA -0.186 4.156 4.340 0.003 0.000 0.243 147 R C 2.392 178.605 176.300 -0.145 0.000 1.143 147 R CA 1.241 57.236 56.100 -0.175 0.000 0.968 147 R CB -1.195 29.106 30.300 0.001 0.000 0.863 147 R HN 0.576 nan 8.270 nan 0.000 0.444 148 A N 0.128 122.912 122.820 -0.060 0.000 1.908 148 A HA -0.140 4.182 4.320 0.003 0.000 0.218 148 A C 2.451 180.017 177.584 -0.031 0.000 1.181 148 A CA 1.822 53.855 52.037 -0.005 0.000 0.627 148 A CB -0.611 18.408 19.000 0.032 0.000 0.818 148 A HN 0.143 nan 8.150 nan 0.000 0.445 149 V N 0.638 120.492 119.914 -0.100 0.000 2.295 149 V HA -0.256 3.866 4.120 0.003 0.000 0.246 149 V C 2.448 178.419 176.094 -0.205 0.000 1.049 149 V CA 1.785 64.019 62.300 -0.110 0.000 1.024 149 V CB -0.741 30.981 31.823 -0.168 0.000 0.648 149 V HN 0.515 nan 8.190 nan 0.000 0.447 150 I N 0.392 120.763 120.570 -0.332 0.000 2.208 150 I HA -0.214 3.957 4.170 0.003 0.000 0.245 150 I C 2.301 178.363 176.117 -0.092 0.000 1.097 150 I CA 1.771 62.901 61.300 -0.284 0.000 1.363 150 I CB -1.305 36.463 38.000 -0.387 0.000 1.051 150 I HN 0.354 nan 8.210 nan 0.000 0.413 151 D N 0.790 121.160 120.400 -0.050 0.000 2.144 151 D HA -0.093 4.549 4.640 0.003 0.000 0.200 151 D C 2.276 178.681 176.300 0.175 0.000 0.978 151 D CA 1.463 55.507 54.000 0.073 0.000 0.833 151 D CB -0.411 40.461 40.800 0.120 0.000 0.961 151 D HN 0.363 nan 8.370 nan 0.000 0.470 152 G N 0.827 109.707 108.800 0.133 0.000 2.418 152 G HA2 -0.178 3.784 3.960 0.003 0.000 0.217 152 G HA3 -0.178 3.784 3.960 0.003 0.000 0.217 152 G C 1.721 176.805 174.900 0.308 0.000 1.158 152 G CA 1.220 46.440 45.100 0.200 0.000 0.771 152 G HN 0.385 nan 8.290 nan 0.000 0.545 153 A N 0.121 123.071 122.820 0.217 0.000 1.858 153 A HA -0.077 4.245 4.320 0.003 0.000 0.216 153 A C 2.199 179.959 177.584 0.293 0.000 1.190 153 A CA 1.756 53.946 52.037 0.255 0.000 0.617 153 A CB -0.856 18.003 19.000 -0.235 0.000 0.827 153 A HN 0.420 nan 8.150 nan 0.000 0.443 154 Y N 1.003 121.354 120.300 0.085 0.000 2.102 154 Y HA -0.249 4.302 4.550 0.003 0.000 0.280 154 Y C 2.231 178.203 175.900 0.120 0.000 1.178 154 Y CA 2.407 60.555 58.100 0.080 0.000 1.146 154 Y CB 0.011 38.500 38.460 0.049 0.000 0.968 154 Y HN 0.375 nan 8.280 nan 0.000 0.504 155 E N -0.867 119.490 120.200 0.262 0.000 2.435 155 E HA -0.077 4.275 4.350 0.003 0.000 0.195 155 E C -0.192 176.527 176.600 0.197 0.000 1.029 155 E CA 0.135 56.639 56.400 0.174 0.000 0.865 155 E CB -0.383 29.448 29.700 0.219 0.000 0.833 155 E HN 0.247 nan 8.360 nan 0.000 0.510 156 F N 1.325 121.320 119.950 0.075 0.000 2.410 156 F HA 0.370 4.899 4.527 0.002 0.000 0.348 156 F C 0.959 176.779 175.800 0.032 0.000 1.106 156 F CA -1.208 56.832 58.000 0.066 0.000 1.163 156 F CB 1.167 40.242 39.000 0.124 0.000 1.129 156 F HN -0.167 nan 8.300 nan 0.000 0.516 157 A N 6.865 129.345 122.820 -0.566 0.000 2.310 157 A HA 0.282 4.604 4.320 0.003 0.000 0.230 157 A C 0.653 177.883 177.584 -0.590 0.000 1.294 157 A CA 0.085 51.836 52.037 -0.477 0.000 0.898 157 A CB -0.577 18.233 19.000 -0.317 0.000 0.917 157 A HN 0.759 nan 8.150 nan 0.000 0.491 158 R N -1.881 118.113 120.500 -0.844 0.000 2.836 158 R HA 0.650 4.992 4.340 0.003 0.000 0.269 158 R C -0.404 175.857 176.300 -0.065 0.000 1.010 158 R CA -0.416 55.411 56.100 -0.455 0.000 0.930 158 R CB 1.763 31.751 30.300 -0.520 0.000 1.218 158 R HN 0.239 nan 8.270 nan 0.000 0.473 159 A N 0.801 123.654 122.820 0.055 0.000 2.304 159 A HA 0.318 4.640 4.320 0.003 0.000 0.271 159 A C 0.088 177.861 177.584 0.315 0.000 1.091 159 A CA -0.161 51.992 52.037 0.192 0.000 0.812 159 A CB 0.124 19.194 19.000 0.116 0.000 1.056 159 A HN 0.660 nan 8.150 nan 0.000 0.489 160 F N 1.094 121.117 119.950 0.122 0.000 2.118 160 F HA 0.077 4.605 4.527 0.002 0.000 0.293 160 F C -1.013 174.834 175.800 0.077 0.000 1.102 160 F CA 0.619 58.687 58.000 0.114 0.000 1.247 160 F CB -0.704 38.345 39.000 0.082 0.000 1.017 160 F HN 0.321 nan 8.300 nan 0.000 0.475 161 P HA -0.003 nan 4.420 nan 0.000 0.276 161 P C -0.217 177.137 177.300 0.090 0.000 1.230 161 P CA -0.072 63.111 63.100 0.139 0.000 0.776 161 P CB 0.735 32.507 31.700 0.121 0.000 0.888 162 M N 4.308 123.946 119.600 0.062 0.000 2.252 162 M HA 0.194 4.676 4.480 0.003 0.000 0.333 162 M C -0.615 175.709 176.300 0.040 0.000 1.111 162 M CA 0.911 56.236 55.300 0.042 0.000 1.140 162 M CB -0.053 32.565 32.600 0.030 0.000 1.538 162 M HN 0.301 nan 8.290 nan 0.000 0.448 163 M N 6.114 125.733 119.600 0.032 0.000 2.165 163 M HA 0.382 4.864 4.480 0.003 0.000 0.283 163 M C -1.540 174.772 176.300 0.019 0.000 0.978 163 M CA -0.258 55.059 55.300 0.027 0.000 0.948 163 M CB 2.062 34.679 32.600 0.028 0.000 1.599 163 M HN 0.680 nan 8.290 nan 0.000 0.450 164 M N 3.149 122.759 119.600 0.017 0.000 2.113 164 M HA 0.457 4.939 4.480 0.003 0.000 0.352 164 M C 0.183 176.490 176.300 0.011 0.000 1.170 164 M CA -0.249 55.058 55.300 0.012 0.000 1.053 164 M CB 1.422 34.029 32.600 0.011 0.000 1.601 164 M HN 0.763 nan 8.290 nan 0.000 0.459 165 T N -0.451 114.108 114.554 0.008 0.000 2.864 165 T HA 0.703 5.055 4.350 0.003 0.000 0.289 165 T C 0.825 175.528 174.700 0.005 0.000 1.082 165 T CA -0.448 61.656 62.100 0.007 0.000 1.009 165 T CB 1.586 70.457 68.868 0.006 0.000 1.234 165 T HN 0.581 nan 8.240 nan 0.000 0.526 166 A N 0.367 123.189 122.820 0.004 0.000 1.972 166 A HA 0.326 4.648 4.320 0.003 0.000 0.219 166 A C 2.379 179.965 177.584 0.002 0.000 1.169 166 A CA 1.666 53.705 52.037 0.003 0.000 0.635 166 A CB -1.366 17.635 19.000 0.003 0.000 0.810 166 A HN 1.334 nan 8.150 nan 0.000 0.446 167 A N -1.731 121.090 122.820 0.001 0.000 2.208 167 A HA 0.488 4.810 4.320 0.003 0.000 0.209 167 A C 1.207 178.791 177.584 -0.001 0.000 1.161 167 A CA 1.316 53.353 52.037 -0.000 0.000 0.782 167 A CB -0.644 18.355 19.000 -0.002 0.000 0.816 167 A HN 1.880 nan 8.150 nan 0.000 0.477 168 G N -2.664 106.137 108.800 0.001 0.000 2.346 168 G HA2 0.331 4.293 3.960 0.003 0.000 0.294 168 G HA3 0.331 4.293 3.960 0.003 0.000 0.294 168 G C -0.745 174.157 174.900 0.003 0.000 1.294 168 G CA -0.217 44.883 45.100 0.001 0.000 0.962 168 G HN 0.320 nan 8.290 nan 0.000 0.508 169 T N 0.027 114.583 114.554 0.003 0.000 2.885 169 T HA 0.706 5.058 4.350 0.003 0.000 0.285 169 T C 0.009 174.713 174.700 0.005 0.000 1.019 169 T CA 0.152 62.255 62.100 0.006 0.000 1.010 169 T CB 1.493 70.365 68.868 0.007 0.000 1.022 169 T HN 1.726 nan 8.240 nan 0.000 0.466 170 V N 1.821 121.740 119.914 0.009 0.000 2.540 170 V HA 0.767 4.889 4.120 0.003 0.000 0.302 170 V C -2.664 173.439 176.094 0.016 0.000 1.035 170 V CA -2.707 59.598 62.300 0.009 0.000 0.873 170 V CB 1.403 33.231 31.823 0.007 0.000 0.992 170 V HN 0.637 nan 8.190 nan 0.000 0.428 171 P HA 0.369 nan 4.420 nan 0.000 0.274 171 P C -2.660 174.654 177.300 0.023 0.000 1.246 171 P CA -1.458 61.651 63.100 0.016 0.000 0.795 171 P CB 0.429 32.136 31.700 0.012 0.000 1.006 172 P HA 0.121 nan 4.420 nan 0.000 0.274 172 P C -0.449 176.832 177.300 -0.032 0.000 1.237 172 P CA -0.111 62.991 63.100 0.005 0.000 0.793 172 P CB 0.456 32.155 31.700 -0.002 0.000 0.977 173 A N 3.434 126.191 122.820 -0.105 0.000 2.371 173 A HA 0.336 4.658 4.320 0.003 0.000 0.257 173 A C 0.340 177.737 177.584 -0.311 0.000 1.089 173 A CA -0.459 51.431 52.037 -0.245 0.000 0.794 173 A CB 0.044 18.672 19.000 -0.619 0.000 1.029 173 A HN 0.489 nan 8.150 nan 0.000 0.488 174 R N 1.072 121.389 120.500 -0.305 0.000 2.387 174 R HA 0.538 4.880 4.340 0.003 0.000 0.314 174 R C -1.287 174.839 176.300 -0.291 0.000 0.958 174 R CA -0.532 55.426 56.100 -0.236 0.000 0.846 174 R CB 1.792 32.001 30.300 -0.151 0.000 1.147 174 R HN 0.462 nan 8.270 nan 0.000 0.447 175 V N 4.494 124.272 119.914 -0.227 0.000 2.667 175 V HA 0.481 4.603 4.120 0.003 0.000 0.308 175 V C -0.303 175.705 176.094 -0.144 0.000 1.048 175 V CA -0.876 61.315 62.300 -0.181 0.000 0.928 175 V CB 2.108 33.869 31.823 -0.105 0.000 1.004 175 V HN 0.594 nan 8.190 nan 0.000 0.444 176 L N 4.094 125.231 121.223 -0.144 0.000 2.404 176 L HA 0.610 4.952 4.340 0.003 0.000 0.272 176 L C -1.278 175.436 176.870 -0.261 0.000 0.980 176 L CA -0.486 54.206 54.840 -0.247 0.000 0.836 176 L CB 1.971 43.855 42.059 -0.292 0.000 1.238 176 L HN 0.441 nan 8.230 nan 0.000 0.408 177 V N 4.868 124.613 119.914 -0.280 0.000 2.370 177 V HA 0.388 4.510 4.120 0.003 0.000 0.283 177 V C -0.511 175.432 176.094 -0.252 0.000 1.023 177 V CA -0.292 61.919 62.300 -0.148 0.000 0.857 177 V CB 1.380 33.179 31.823 -0.041 0.000 0.985 177 V HN 0.415 nan 8.190 nan 0.000 0.443 178 F N 2.796 122.749 119.950 0.005 0.000 2.404 178 F HA 0.730 5.259 4.527 0.004 0.000 0.354 178 F C 0.845 176.660 175.800 0.025 0.000 1.122 178 F CA -0.250 57.754 58.000 0.006 0.000 1.080 178 F CB 1.585 40.581 39.000 -0.006 0.000 1.131 178 F HN 0.742 nan 8.300 nan 0.000 0.471 179 G N 2.063 110.969 108.800 0.176 0.000 3.439 179 G HA2 -0.001 3.961 3.960 0.003 0.000 0.686 179 G HA3 -0.001 3.961 3.960 0.003 0.000 0.686 179 G C -0.935 174.026 174.900 0.103 0.000 1.075 179 G CA -1.064 44.116 45.100 0.134 0.000 0.926 179 G HN 0.627 nan 8.290 nan 0.000 0.485 180 V N 3.501 123.473 119.914 0.097 0.000 2.908 180 V HA 0.568 4.689 4.120 0.003 0.000 0.369 180 V C 1.619 177.746 176.094 0.055 0.000 1.259 180 V CA 0.563 62.910 62.300 0.077 0.000 1.406 180 V CB -0.049 31.828 31.823 0.090 0.000 1.475 180 V HN 1.187 nan 8.190 nan 0.000 0.587 181 G N 0.274 109.107 108.800 0.054 0.000 2.546 181 G HA2 0.296 4.258 3.960 0.003 0.000 0.239 181 G HA3 0.296 4.258 3.960 0.003 0.000 0.239 181 G C 1.151 176.073 174.900 0.037 0.000 1.476 181 G CA 0.163 45.288 45.100 0.041 0.000 1.064 181 G HN 0.077 nan 8.290 nan 0.000 0.561 182 V N 0.960 120.894 119.914 0.032 0.000 2.307 182 V HA -0.117 4.005 4.120 0.003 0.000 0.245 182 V C 3.339 179.460 176.094 0.044 0.000 1.045 182 V CA 2.414 64.733 62.300 0.031 0.000 1.024 182 V CB -1.022 30.815 31.823 0.023 0.000 0.651 182 V HN 0.744 nan 8.190 nan 0.000 0.449 183 A N 0.622 123.472 122.820 0.050 0.000 1.883 183 A HA -0.144 4.178 4.320 0.003 0.000 0.217 183 A C 2.396 180.018 177.584 0.064 0.000 1.186 183 A CA 2.116 54.190 52.037 0.061 0.000 0.624 183 A CB -1.257 17.780 19.000 0.062 0.000 0.822 183 A HN 0.544 nan 8.150 nan 0.000 0.444 184 G N -0.735 108.101 108.800 0.061 0.000 2.443 184 G HA2 -0.053 3.909 3.960 0.003 0.000 0.219 184 G HA3 -0.053 3.909 3.960 0.003 0.000 0.219 184 G C 1.540 176.473 174.900 0.055 0.000 1.131 184 G CA 0.848 45.986 45.100 0.062 0.000 0.775 184 G HN 0.420 nan 8.290 nan 0.000 0.547 185 L N -0.462 120.791 121.223 0.050 0.000 2.044 185 L HA -0.065 4.276 4.340 0.003 0.000 0.205 185 L C 2.935 179.836 176.870 0.053 0.000 1.075 185 L CA 1.313 56.180 54.840 0.044 0.000 0.747 185 L CB -0.314 41.766 42.059 0.034 0.000 0.903 185 L HN 0.232 nan 8.230 nan 0.000 0.435 186 Q N 0.147 119.984 119.800 0.061 0.000 2.226 186 Q HA -0.160 4.182 4.340 0.003 0.000 0.204 186 Q C 2.039 178.093 176.000 0.090 0.000 0.975 186 Q CA 1.802 57.654 55.803 0.082 0.000 0.866 186 Q CB -0.169 28.629 28.738 0.101 0.000 0.915 186 Q HN 0.451 nan 8.270 nan 0.000 0.440 187 A N 0.189 123.053 122.820 0.073 0.000 1.858 187 A HA -0.155 4.167 4.320 0.003 0.000 0.216 187 A C 2.095 179.717 177.584 0.064 0.000 1.190 187 A CA 1.550 53.623 52.037 0.061 0.000 0.617 187 A CB -0.783 18.251 19.000 0.056 0.000 0.827 187 A HN 0.457 nan 8.150 nan 0.000 0.443 188 I N -0.093 120.511 120.570 0.057 0.000 2.163 188 I HA -0.326 3.846 4.170 0.003 0.000 0.243 188 I C 2.995 179.150 176.117 0.062 0.000 1.085 188 I CA 1.172 62.504 61.300 0.053 0.000 1.347 188 I CB -0.469 37.557 38.000 0.043 0.000 1.044 188 I HN 0.375 nan 8.210 nan 0.000 0.408 189 A N 0.576 123.433 122.820 0.063 0.000 1.865 189 A HA -0.228 4.094 4.320 0.003 0.000 0.217 189 A C 2.408 180.039 177.584 0.079 0.000 1.191 189 A CA 2.673 54.749 52.037 0.065 0.000 0.623 189 A CB -1.232 17.806 19.000 0.063 0.000 0.826 189 A HN 0.407 nan 8.150 nan 0.000 0.444 190 T N 0.273 114.882 114.554 0.091 0.000 2.746 190 T HA 0.003 4.354 4.350 0.003 0.000 0.267 190 T C 2.187 176.922 174.700 0.057 0.000 1.039 190 T CA 1.574 63.725 62.100 0.084 0.000 1.142 190 T CB -0.449 68.462 68.868 0.073 0.000 0.866 190 T HN 0.606 nan 8.240 nan 0.000 0.444 191 A N 1.568 124.447 122.820 0.097 0.000 1.873 191 A HA -0.081 4.241 4.320 0.003 0.000 0.215 191 A C 2.243 179.953 177.584 0.210 0.000 1.186 191 A CA 1.812 53.980 52.037 0.219 0.000 0.616 191 A CB -0.514 18.629 19.000 0.239 0.000 0.823 191 A HN 0.456 nan 8.150 nan 0.000 0.442 192 K N 0.199 120.675 120.400 0.126 0.000 2.026 192 K HA -0.209 4.113 4.320 0.003 0.000 0.208 192 K C 2.344 179.002 176.600 0.097 0.000 1.048 192 K CA 1.569 57.916 56.287 0.100 0.000 0.929 192 K CB -0.240 32.300 32.500 0.066 0.000 0.713 192 K HN 0.617 nan 8.250 nan 0.000 0.439 193 R N 0.541 121.091 120.500 0.083 0.000 2.120 193 R HA -0.127 4.214 4.340 0.003 0.000 0.234 193 R C 2.178 178.524 176.300 0.078 0.000 1.123 193 R CA 1.272 57.414 56.100 0.070 0.000 0.975 193 R CB -0.709 29.628 30.300 0.061 0.000 0.866 193 R HN 0.223 nan 8.270 nan 0.000 0.446 194 L N 0.222 121.501 121.223 0.094 0.000 2.291 194 L HA 0.039 4.380 4.340 0.003 0.000 0.214 194 L C 1.247 178.225 176.870 0.180 0.000 1.120 194 L CA 1.302 56.202 54.840 0.100 0.000 0.799 194 L CB -0.042 42.019 42.059 0.003 0.000 0.925 194 L HN 0.758 nan 8.230 nan 0.000 0.446 195 G N -1.413 107.497 108.800 0.183 0.000 2.183 195 G HA2 -0.152 3.810 3.960 0.003 0.000 0.168 195 G HA3 -0.152 3.810 3.960 0.003 0.000 0.168 195 G C 0.302 175.281 174.900 0.133 0.000 1.008 195 G CA -0.157 45.031 45.100 0.146 0.000 0.677 195 G HN 0.460 nan 8.290 nan 0.000 0.498 196 A N -0.241 122.685 122.820 0.177 0.000 2.346 196 A HA 0.677 4.999 4.320 0.003 0.000 0.252 196 A C 0.619 178.203 177.584 0.001 0.000 1.089 196 A CA 0.306 52.360 52.037 0.028 0.000 0.797 196 A CB 0.872 19.856 19.000 -0.026 0.000 1.047 196 A HN 1.082 nan 8.150 nan 0.000 0.494 197 V N 2.411 122.293 119.914 -0.054 0.000 2.320 197 V HA 0.253 4.375 4.120 0.003 0.000 0.265 197 V C -0.099 175.961 176.094 -0.056 0.000 1.048 197 V CA -0.208 62.068 62.300 -0.041 0.000 0.865 197 V CB 0.544 32.337 31.823 -0.049 0.000 1.043 197 V HN 0.555 nan 8.190 nan 0.000 0.474 198 V N 6.643 126.540 119.914 -0.029 0.000 2.509 198 V HA 0.545 4.667 4.120 0.003 0.000 0.284 198 V C 0.094 176.160 176.094 -0.046 0.000 1.047 198 V CA -0.459 61.819 62.300 -0.035 0.000 0.952 198 V CB 1.533 33.357 31.823 0.000 0.000 0.988 198 V HN 0.782 nan 8.190 nan 0.000 0.469 199 M N 3.158 122.708 119.600 -0.083 0.000 2.644 199 M HA 0.862 5.344 4.480 0.003 0.000 0.304 199 M C -0.488 175.729 176.300 -0.137 0.000 1.215 199 M CA -0.110 55.127 55.300 -0.105 0.000 0.871 199 M CB 2.363 34.873 32.600 -0.149 0.000 1.740 199 M HN 0.863 nan 8.290 nan 0.000 0.464 200 A N 0.631 123.373 122.820 -0.130 0.000 2.549 200 A HA 0.868 5.190 4.320 0.003 0.000 0.297 200 A C -1.220 176.234 177.584 -0.216 0.000 1.061 200 A CA -0.606 51.353 52.037 -0.130 0.000 0.690 200 A CB 1.837 20.858 19.000 0.034 0.000 1.287 200 A HN 0.668 nan 8.150 nan 0.000 0.402 201 T N 0.320 114.729 114.554 -0.241 0.000 2.956 201 T HA 0.624 4.976 4.350 0.003 0.000 0.312 201 T C -2.446 172.253 174.700 -0.002 0.000 1.151 201 T CA -0.314 61.600 62.100 -0.310 0.000 1.024 201 T CB 1.559 70.204 68.868 -0.373 0.000 1.140 201 T HN 0.883 nan 8.240 nan 0.000 0.473 202 D N 2.552 123.039 120.400 0.145 0.000 2.878 202 D HA 0.136 4.778 4.640 0.003 0.000 0.211 202 D C 1.468 177.909 176.300 0.236 0.000 1.271 202 D CA -0.250 53.879 54.000 0.216 0.000 0.845 202 D CB 1.857 42.802 40.800 0.241 0.000 1.679 202 D HN 0.471 nan 8.370 nan 0.000 0.536 203 V N 2.496 122.502 119.914 0.153 0.000 2.660 203 V HA -0.034 4.088 4.120 0.003 0.000 0.257 203 V C 0.964 177.137 176.094 0.132 0.000 1.088 203 V CA 1.089 63.467 62.300 0.130 0.000 1.106 203 V CB -0.615 31.263 31.823 0.092 0.000 0.686 203 V HN 0.393 nan 8.190 nan 0.000 0.481 204 R N 0.655 121.229 120.500 0.123 0.000 2.325 204 R HA 0.546 4.888 4.340 0.003 0.000 0.323 204 R C 1.670 178.007 176.300 0.062 0.000 1.177 204 R CA 0.361 56.507 56.100 0.077 0.000 1.018 204 R CB 0.875 31.203 30.300 0.047 0.000 1.070 204 R HN 0.509 nan 8.270 nan 0.000 0.495 205 A N 3.326 126.182 122.820 0.061 0.000 1.971 205 A HA -0.304 4.018 4.320 0.003 0.000 0.222 205 A C 2.136 179.646 177.584 -0.123 0.000 1.182 205 A CA 2.191 54.237 52.037 0.015 0.000 0.649 205 A CB -0.390 18.631 19.000 0.035 0.000 0.818 205 A HN 0.787 nan 8.150 nan 0.000 0.458 206 A N -1.421 121.346 122.820 -0.089 0.000 2.234 206 A HA -0.017 4.305 4.320 0.003 0.000 0.216 206 A C 2.083 179.552 177.584 -0.191 0.000 1.167 206 A CA 1.969 53.936 52.037 -0.116 0.000 0.698 206 A CB -1.054 17.907 19.000 -0.064 0.000 0.779 206 A HN 0.470 nan 8.150 nan 0.000 0.475 207 T N -0.371 114.028 114.554 -0.258 0.000 2.788 207 T HA -0.137 4.215 4.350 0.003 0.000 0.268 207 T C 1.913 176.246 174.700 -0.611 0.000 1.044 207 T CA 1.544 63.446 62.100 -0.331 0.000 1.139 207 T CB -0.149 68.607 68.868 -0.186 0.000 0.867 207 T HN 0.649 nan 8.240 nan 0.000 0.454 208 K N 0.910 120.656 120.400 -1.090 0.000 2.089 208 K HA -0.233 4.089 4.320 0.003 0.000 0.210 208 K C 2.296 178.667 176.600 -0.382 0.000 1.048 208 K CA 1.790 57.460 56.287 -1.029 0.000 0.926 208 K CB -0.081 31.967 32.500 -0.754 0.000 0.714 208 K HN 0.408 nan 8.250 nan 0.000 0.448 209 E N 0.086 120.128 120.200 -0.263 0.000 2.047 209 E HA -0.220 4.132 4.350 0.003 0.000 0.191 209 E C 2.182 178.720 176.600 -0.103 0.000 0.987 209 E CA 1.253 57.570 56.400 -0.138 0.000 0.799 209 E CB 0.087 29.724 29.700 -0.104 0.000 0.752 209 E HN 0.320 nan 8.360 nan 0.000 0.449 210 Q N -0.090 119.643 119.800 -0.112 0.000 2.014 210 Q HA -0.212 4.130 4.340 0.003 0.000 0.207 210 Q C 2.268 178.242 176.000 -0.043 0.000 0.993 210 Q CA 2.282 58.046 55.803 -0.066 0.000 0.850 210 Q CB -0.120 28.582 28.738 -0.061 0.000 0.916 210 Q HN 0.177 nan 8.270 nan 0.000 0.417 211 V N 1.085 120.968 119.914 -0.051 0.000 2.282 211 V HA -0.320 3.802 4.120 0.003 0.000 0.249 211 V C 1.895 177.997 176.094 0.013 0.000 1.057 211 V CA 2.301 64.608 62.300 0.012 0.000 1.032 211 V CB -0.593 31.284 31.823 0.090 0.000 0.645 211 V HN 0.419 nan 8.190 nan 0.000 0.447 212 E N 0.466 120.660 120.200 -0.009 0.000 2.268 212 E HA -0.151 4.200 4.350 0.003 0.000 0.195 212 E C 2.208 178.807 176.600 -0.002 0.000 0.995 212 E CA 1.263 57.664 56.400 0.002 0.000 0.836 212 E CB -0.207 29.488 29.700 -0.008 0.000 0.763 212 E HN 0.768 nan 8.360 nan 0.000 0.491 213 S N 0.117 115.810 115.700 -0.011 0.000 2.555 213 S HA -0.016 4.456 4.470 0.003 0.000 0.230 213 S C 1.593 176.195 174.600 0.004 0.000 0.978 213 S CA 0.481 58.677 58.200 -0.007 0.000 0.934 213 S CB 0.006 63.197 63.200 -0.014 0.000 0.766 213 S HN 0.202 nan 8.310 nan 0.000 0.533 214 L N -0.021 121.208 121.223 0.011 0.000 2.858 214 L HA 0.424 4.766 4.340 0.003 0.000 0.251 214 L C 1.619 178.504 176.870 0.024 0.000 1.149 214 L CA 0.318 55.169 54.840 0.020 0.000 0.955 214 L CB 0.311 42.385 42.059 0.026 0.000 1.289 214 L HN 0.541 nan 8.230 nan 0.000 0.542 215 G N -0.011 108.802 108.800 0.021 0.000 2.179 215 G HA2 -0.205 3.757 3.960 0.003 0.000 0.220 215 G HA3 -0.205 3.757 3.960 0.003 0.000 0.220 215 G C 0.565 175.480 174.900 0.025 0.000 0.990 215 G CA -0.219 44.894 45.100 0.023 0.000 0.646 215 G HN 0.459 nan 8.290 nan 0.000 0.517 216 G N -0.531 108.287 108.800 0.030 0.000 2.621 216 G HA2 0.516 4.478 3.960 0.003 0.000 0.271 216 G HA3 0.516 4.478 3.960 0.003 0.000 0.271 216 G C -0.110 174.816 174.900 0.044 0.000 1.236 216 G CA 0.127 45.248 45.100 0.035 0.000 0.958 216 G HN 0.499 nan 8.290 nan 0.000 0.512 217 K N -0.056 120.371 120.400 0.046 0.000 2.616 217 K HA 0.278 4.600 4.320 0.003 0.000 0.241 217 K C -1.199 175.452 176.600 0.085 0.000 0.961 217 K CA -0.718 55.602 56.287 0.055 0.000 0.942 217 K CB 0.803 33.310 32.500 0.011 0.000 1.153 217 K HN 0.270 nan 8.250 nan 0.000 0.452 218 F N 4.599 124.527 119.950 -0.037 0.000 2.578 218 F HA 0.143 4.671 4.527 0.003 0.000 0.376 218 F C 0.187 175.961 175.800 -0.043 0.000 1.085 218 F CA -0.039 57.936 58.000 -0.041 0.000 1.260 218 F CB 0.368 39.352 39.000 -0.027 0.000 1.095 218 F HN 0.386 nan 8.300 nan 0.000 0.573 219 I N 5.700 125.901 120.570 -0.616 0.000 2.337 219 I HA 0.192 4.364 4.170 0.003 0.000 0.291 219 I C -0.113 175.706 176.117 -0.496 0.000 1.046 219 I CA -0.090 60.942 61.300 -0.446 0.000 1.324 219 I CB 0.457 38.222 38.000 -0.391 0.000 1.409 219 I HN 0.645 nan 8.210 nan 0.000 0.494 220 T N 2.635 117.064 114.554 -0.208 0.000 2.933 220 T HA 0.360 4.712 4.350 0.003 0.000 0.305 220 T C -0.146 174.526 174.700 -0.047 0.000 1.092 220 T CA -0.851 61.190 62.100 -0.098 0.000 1.008 220 T CB 1.711 70.604 68.868 0.043 0.000 1.102 220 T HN 0.253 nan 8.240 nan 0.000 0.469 221 V N -0.290 119.607 119.914 -0.028 0.000 1.973 221 V HA 0.335 4.457 4.120 0.003 0.000 0.255 221 V C 0.271 176.369 176.094 0.006 0.000 1.605 221 V CA -0.271 62.022 62.300 -0.013 0.000 1.542 221 V CB -1.265 30.555 31.823 -0.005 0.000 1.504 221 V HN 0.941 nan 8.190 nan 0.000 0.505 222 D N 1.828 122.233 120.400 0.009 0.000 2.870 222 D HA 0.036 4.678 4.640 0.003 0.000 0.241 222 D C 1.519 177.827 176.300 0.014 0.000 1.234 222 D CA 0.270 54.281 54.000 0.019 0.000 0.844 222 D CB 0.122 40.939 40.800 0.028 0.000 1.051 222 D HN 0.676 nan 8.370 nan 0.000 0.469 223 D N 0.545 120.951 120.400 0.010 0.000 2.144 223 D HA -0.179 4.463 4.640 0.003 0.000 0.199 223 D C 1.153 177.461 176.300 0.012 0.000 0.984 223 D CA 1.232 55.237 54.000 0.009 0.000 0.834 223 D CB 0.286 41.091 40.800 0.007 0.000 0.955 223 D HN 0.594 nan 8.370 nan 0.000 0.465 224 E N 0.267 120.477 120.200 0.016 0.000 4.032 224 E HA 0.373 4.725 4.350 0.003 0.000 0.574 224 E C -0.122 176.490 176.600 0.019 0.000 0.258 224 E CA 0.137 56.547 56.400 0.018 0.000 3.629 224 E CB -0.088 29.626 29.700 0.023 0.000 2.366 224 E HN 0.085 nan 8.360 nan 0.000 0.316 225 A N -0.454 122.380 122.820 0.024 0.000 1.610 225 A HA 0.240 4.561 4.320 0.003 0.000 0.236 225 A C -0.245 177.355 177.584 0.028 0.000 1.723 225 A CA -0.746 51.306 52.037 0.026 0.000 1.769 225 A CB -0.847 18.164 19.000 0.019 0.000 0.649 225 A HN 0.369 nan 8.150 nan 0.000 0.829 243 F N 2.473 122.425 119.950 0.004 0.000 1.982 243 F HA -0.177 4.351 4.527 0.003 0.000 0.363 243 F C 1.952 177.754 175.800 0.004 0.000 1.016 243 F CA 1.161 59.163 58.000 0.004 0.000 0.810 243 F CB -0.335 38.666 39.000 0.002 0.000 0.656 243 F HN 0.284 nan 8.300 nan 0.000 0.470 244 R N 2.804 123.459 120.500 0.258 0.000 2.328 244 R HA -0.093 4.248 4.340 0.003 0.000 0.200 244 R C 2.029 178.401 176.300 0.119 0.000 0.983 244 R CA 0.450 56.635 56.100 0.142 0.000 1.062 244 R CB -0.153 30.209 30.300 0.103 0.000 0.956 244 R HN 0.602 nan 8.270 nan 0.000 0.479 245 K N 0.763 121.256 120.400 0.155 0.000 2.444 245 K HA -0.160 4.162 4.320 0.003 0.000 0.200 245 K C 0.539 177.107 176.600 -0.053 0.000 1.045 245 K CA 1.265 57.541 56.287 -0.020 0.000 0.934 245 K CB 0.087 32.364 32.500 -0.371 0.000 0.756 245 K HN -0.141 nan 8.250 nan 0.000 0.477 246 K N 0.887 121.277 120.400 -0.017 0.000 3.041 246 K HA 0.047 4.369 4.320 0.003 0.000 0.243 246 K C 0.826 177.419 176.600 -0.011 0.000 1.167 246 K CA 0.007 56.279 56.287 -0.024 0.000 1.235 246 K CB 0.294 32.785 32.500 -0.015 0.000 1.205 246 K HN 0.141 nan 8.250 nan 0.000 0.448 247 Q N -0.425 119.370 119.800 -0.008 0.000 2.259 247 Q HA 0.141 4.483 4.340 0.003 0.000 0.201 247 Q C 1.308 177.296 176.000 -0.021 0.000 0.938 247 Q CA 0.807 56.604 55.803 -0.010 0.000 0.872 247 Q CB 0.286 29.027 28.738 0.004 0.000 0.971 247 Q HN 0.369 nan 8.270 nan 0.000 0.494 248 A N 0.942 123.750 122.820 -0.020 0.000 2.234 248 A HA -0.129 4.193 4.320 0.003 0.000 0.216 248 A C 1.667 179.239 177.584 -0.020 0.000 1.167 248 A CA 1.065 53.092 52.037 -0.017 0.000 0.698 248 A CB -0.168 18.814 19.000 -0.030 0.000 0.779 248 A HN 0.224 nan 8.150 nan 0.000 0.475 249 E N -0.675 119.509 120.200 -0.026 0.000 2.318 249 E HA 0.115 4.467 4.350 0.003 0.000 0.193 249 E C 2.183 178.767 176.600 -0.027 0.000 0.998 249 E CA 0.879 57.263 56.400 -0.026 0.000 0.859 249 E CB -0.142 29.542 29.700 -0.026 0.000 0.812 249 E HN 0.577 nan 8.360 nan 0.000 0.492 250 A N 0.705 123.505 122.820 -0.034 0.000 1.898 250 A HA -0.063 4.259 4.320 0.003 0.000 0.214 250 A C 2.500 180.052 177.584 -0.055 0.000 1.183 250 A CA 0.888 52.897 52.037 -0.047 0.000 0.622 250 A CB -0.562 18.402 19.000 -0.060 0.000 0.824 250 A HN 0.089 nan 8.150 nan 0.000 0.444 251 V N 0.550 120.435 119.914 -0.048 0.000 2.220 251 V HA -0.264 3.858 4.120 0.003 0.000 0.246 251 V C 2.494 178.587 176.094 -0.001 0.000 1.049 251 V CA 1.973 64.255 62.300 -0.029 0.000 1.003 251 V CB -0.822 31.025 31.823 0.039 0.000 0.634 251 V HN 0.620 nan 8.190 nan 0.000 0.444 252 L N 0.577 121.806 121.223 0.009 0.000 2.051 252 L HA -0.283 4.058 4.340 0.003 0.000 0.214 252 L C 2.462 179.326 176.870 -0.011 0.000 1.076 252 L CA 2.705 57.548 54.840 0.004 0.000 0.758 252 L CB -1.075 40.977 42.059 -0.011 0.000 0.890 252 L HN 0.477 nan 8.230 nan 0.000 0.433 253 K N -0.686 119.701 120.400 -0.022 0.000 2.103 253 K HA -0.206 4.116 4.320 0.003 0.000 0.207 253 K C 1.788 178.369 176.600 -0.033 0.000 1.048 253 K CA 1.610 57.881 56.287 -0.027 0.000 0.930 253 K CB 0.127 32.608 32.500 -0.031 0.000 0.716 253 K HN 0.350 nan 8.250 nan 0.000 0.444 254 E N 0.627 120.802 120.200 -0.043 0.000 2.122 254 E HA -0.114 4.238 4.350 0.003 0.000 0.190 254 E C 1.901 178.474 176.600 -0.045 0.000 0.977 254 E CA 0.423 56.788 56.400 -0.058 0.000 0.820 254 E CB -0.305 29.338 29.700 -0.096 0.000 0.770 254 E HN 0.220 nan 8.360 nan 0.000 0.462 255 L N 0.952 122.168 121.223 -0.012 0.000 2.187 255 L HA -0.109 4.233 4.340 0.003 0.000 0.213 255 L C 1.957 178.829 176.870 0.003 0.000 1.100 255 L CA 1.077 55.933 54.840 0.028 0.000 0.765 255 L CB -0.221 41.901 42.059 0.105 0.000 0.904 255 L HN -0.110 nan 8.230 nan 0.000 0.437 256 V N -0.959 118.950 119.914 -0.009 0.000 2.970 256 V HA -0.168 3.954 4.120 0.003 0.000 0.260 256 V C 2.123 178.206 176.094 -0.017 0.000 1.100 256 V CA 1.409 63.701 62.300 -0.013 0.000 1.122 256 V CB -0.706 31.108 31.823 -0.015 0.000 0.721 256 V HN 0.443 nan 8.190 nan 0.000 0.483 257 K N -0.747 119.636 120.400 -0.028 0.000 2.358 257 K HA 0.158 4.480 4.320 0.003 0.000 0.200 257 K C 0.563 177.131 176.600 -0.053 0.000 1.030 257 K CA -0.032 56.236 56.287 -0.033 0.000 1.097 257 K CB 0.520 32.998 32.500 -0.037 0.000 0.862 257 K HN 0.353 nan 8.250 nan 0.000 0.534 258 T N 1.742 116.260 114.554 -0.060 0.000 2.919 258 T HA 0.035 4.387 4.350 0.003 0.000 0.302 258 T C 0.512 175.133 174.700 -0.131 0.000 1.031 258 T CA 0.038 62.079 62.100 -0.098 0.000 1.127 258 T CB 1.067 69.892 68.868 -0.072 0.000 0.952 258 T HN 0.066 nan 8.240 nan 0.000 0.540 259 D N 1.115 121.359 120.400 -0.259 0.000 2.490 259 D HA 0.210 4.852 4.640 0.003 0.000 0.244 259 D C 0.511 176.480 176.300 -0.551 0.000 0.979 259 D CA 0.613 54.333 54.000 -0.466 0.000 0.924 259 D CB 0.632 40.937 40.800 -0.823 0.000 1.075 259 D HN 0.397 nan 8.370 nan 0.000 0.488 260 I N 1.063 121.342 120.570 -0.485 0.000 2.436 260 I HA 0.456 4.628 4.170 0.003 0.000 0.289 260 I C -0.821 175.225 176.117 -0.118 0.000 1.010 260 I CA -0.833 60.295 61.300 -0.288 0.000 1.098 260 I CB 2.204 40.044 38.000 -0.268 0.000 1.266 260 I HN -0.160 nan 8.210 nan 0.000 0.434 261 A N 7.857 130.668 122.820 -0.014 0.000 2.319 261 A HA 0.808 5.130 4.320 0.003 0.000 0.310 261 A C -0.775 176.889 177.584 0.133 0.000 1.152 261 A CA -0.403 51.694 52.037 0.101 0.000 0.783 261 A CB 0.672 19.790 19.000 0.197 0.000 1.184 261 A HN 0.671 nan 8.150 nan 0.000 0.474 262 I N 2.859 123.525 120.570 0.159 0.000 2.355 262 I HA 0.340 4.511 4.170 0.003 0.000 0.288 262 I C 0.260 176.517 176.117 0.233 0.000 0.999 262 I CA -0.294 61.094 61.300 0.146 0.000 1.163 262 I CB 2.167 40.224 38.000 0.096 0.000 1.316 262 I HN 0.680 nan 8.210 nan 0.000 0.454 263 T N 0.551 115.211 114.554 0.176 0.000 2.756 263 T HA 0.357 4.709 4.350 0.003 0.000 0.290 263 T C 0.504 175.264 174.700 0.101 0.000 0.985 263 T CA -0.546 61.650 62.100 0.160 0.000 0.955 263 T CB 1.227 70.096 68.868 0.002 0.000 0.930 263 T HN 0.706 nan 8.240 nan 0.000 0.451 264 T N -0.596 114.028 114.554 0.116 0.000 3.200 264 T HA 0.528 4.880 4.350 0.003 0.000 0.284 264 T C 0.705 175.448 174.700 0.072 0.000 1.009 264 T CA -0.246 61.904 62.100 0.084 0.000 0.907 264 T CB -0.166 68.752 68.868 0.084 0.000 1.120 264 T HN 0.935 nan 8.240 nan 0.000 0.534 265 A N 1.800 124.662 122.820 0.069 0.000 2.451 265 A HA 0.654 4.976 4.320 0.003 0.000 0.266 265 A C -0.479 177.128 177.584 0.038 0.000 1.119 265 A CA -0.266 51.805 52.037 0.056 0.000 0.786 265 A CB -0.063 18.968 19.000 0.052 0.000 1.061 265 A HN 0.522 nan 8.150 nan 0.000 0.503 266 L N 3.311 124.557 121.223 0.039 0.000 2.431 266 L HA 0.656 4.997 4.340 0.003 0.000 0.266 266 L C -0.833 176.055 176.870 0.030 0.000 0.978 266 L CA -0.192 54.667 54.840 0.032 0.000 0.822 266 L CB 1.929 44.010 42.059 0.036 0.000 1.310 266 L HN 0.639 nan 8.230 nan 0.000 0.409 267 I N 4.685 125.270 120.570 0.026 0.000 2.418 267 I HA 0.391 4.563 4.170 0.003 0.000 0.287 267 I C -2.174 173.957 176.117 0.024 0.000 1.008 267 I CA -1.855 59.460 61.300 0.025 0.000 1.104 267 I CB 1.936 39.949 38.000 0.022 0.000 1.264 267 I HN 0.445 nan 8.210 nan 0.000 0.438 268 P HA 0.085 nan 4.420 nan 0.000 0.261 268 P C 0.887 178.200 177.300 0.022 0.000 1.203 268 P CA 0.678 63.793 63.100 0.025 0.000 0.767 268 P CB 0.414 32.129 31.700 0.024 0.000 0.785 269 G N 1.712 110.524 108.800 0.020 0.000 2.179 269 G HA2 -0.212 3.750 3.960 0.003 0.000 0.260 269 G HA3 -0.212 3.750 3.960 0.003 0.000 0.260 269 G C 0.043 174.951 174.900 0.014 0.000 0.977 269 G CA -0.015 45.095 45.100 0.016 0.000 0.641 269 G HN 0.534 nan 8.290 nan 0.000 0.533 270 K N -0.146 120.263 120.400 0.014 0.000 2.400 270 K HA 0.663 4.985 4.320 0.003 0.000 0.246 270 K C -2.964 173.642 176.600 0.009 0.000 0.995 270 K CA -2.328 53.966 56.287 0.011 0.000 0.840 270 K CB 0.784 33.291 32.500 0.013 0.000 1.293 270 K HN -0.005 nan 8.250 nan 0.000 0.445 271 P HA 0.123 nan 4.420 nan 0.000 0.271 271 P C -0.767 176.534 177.300 0.002 0.000 1.218 271 P CA -0.256 62.845 63.100 0.002 0.000 0.780 271 P CB 0.388 32.088 31.700 -0.000 0.000 0.901 272 A N 4.900 127.720 122.820 -0.000 0.000 2.548 272 A HA 0.238 4.560 4.320 0.003 0.000 0.247 272 A C -1.824 175.755 177.584 -0.009 0.000 1.067 272 A CA -0.824 51.213 52.037 -0.001 0.000 0.757 272 A CB -1.048 17.949 19.000 -0.004 0.000 0.996 272 A HN 0.418 nan 8.150 nan 0.000 0.504 273 P HA 0.143 nan 4.420 nan 0.000 0.276 273 P C -0.218 177.062 177.300 -0.034 0.000 1.264 273 P CA -0.056 63.037 63.100 -0.012 0.000 0.769 273 P CB 0.614 32.314 31.700 0.001 0.000 0.840 274 V N 5.838 125.726 119.914 -0.043 0.000 2.539 274 V HA -0.122 4.000 4.120 0.003 0.000 0.300 274 V C 1.865 177.900 176.094 -0.099 0.000 1.019 274 V CA 0.970 63.228 62.300 -0.071 0.000 1.160 274 V CB -0.349 31.437 31.823 -0.062 0.000 0.901 274 V HN 0.574 nan 8.190 nan 0.000 0.481 275 L N 5.099 126.223 121.223 -0.165 0.000 2.749 275 L HA 0.422 4.764 4.340 0.003 0.000 0.242 275 L C 0.007 176.647 176.870 -0.383 0.000 1.103 275 L CA 0.390 55.078 54.840 -0.254 0.000 0.906 275 L CB 0.666 42.530 42.059 -0.325 0.000 1.228 275 L HN 0.507 nan 8.230 nan 0.000 0.517 276 I N 0.049 120.429 120.570 -0.317 0.000 2.560 276 I HA 0.077 4.249 4.170 0.003 0.000 0.278 276 I C 0.445 176.461 176.117 -0.168 0.000 1.089 276 I CA -0.218 60.910 61.300 -0.287 0.000 1.086 276 I CB 1.787 39.573 38.000 -0.357 0.000 1.202 276 I HN -0.048 nan 8.210 nan 0.000 0.471 277 T N 0.355 114.830 114.554 -0.132 0.000 2.903 277 T HA 0.089 4.441 4.350 0.003 0.000 0.314 277 T C 1.126 175.768 174.700 -0.097 0.000 1.078 277 T CA -0.172 61.869 62.100 -0.098 0.000 1.114 277 T CB 1.168 69.984 68.868 -0.086 0.000 0.987 277 T HN 0.718 nan 8.240 nan 0.000 0.548 278 E N 0.675 120.828 120.200 -0.079 0.000 2.110 278 E HA -0.239 4.113 4.350 0.003 0.000 0.193 278 E C 1.954 178.462 176.600 -0.153 0.000 0.988 278 E CA 1.282 57.630 56.400 -0.087 0.000 0.804 278 E CB -0.123 29.556 29.700 -0.034 0.000 0.745 278 E HN 0.905 nan 8.360 nan 0.000 0.458 279 E N -0.059 120.070 120.200 -0.118 0.000 2.219 279 E HA -0.246 4.105 4.350 0.003 0.000 0.198 279 E C 1.809 178.329 176.600 -0.132 0.000 0.998 279 E CA 1.325 57.652 56.400 -0.122 0.000 0.818 279 E CB -0.006 29.643 29.700 -0.084 0.000 0.741 279 E HN 0.420 nan 8.360 nan 0.000 0.477 280 M N -0.035 119.493 119.600 -0.121 0.000 2.299 280 M HA -0.070 4.412 4.480 0.003 0.000 0.264 280 M C 2.456 178.688 176.300 -0.112 0.000 1.095 280 M CA 0.859 56.098 55.300 -0.102 0.000 1.165 280 M CB 0.027 32.574 32.600 -0.088 0.000 1.349 280 M HN 0.120 nan 8.290 nan 0.000 0.446 281 V N -0.571 119.268 119.914 -0.125 0.000 2.794 281 V HA -0.215 3.907 4.120 0.003 0.000 0.260 281 V C 2.062 178.065 176.094 -0.152 0.000 1.103 281 V CA 2.302 64.542 62.300 -0.100 0.000 1.125 281 V CB -1.868 29.923 31.823 -0.054 0.000 0.702 281 V HN 0.651 nan 8.190 nan 0.000 0.494 282 T N -1.555 112.824 114.554 -0.293 0.000 2.770 282 T HA -0.082 4.270 4.350 0.003 0.000 0.263 282 T C 1.759 176.382 174.700 -0.129 0.000 1.039 282 T CA 1.122 63.016 62.100 -0.343 0.000 1.142 282 T CB -0.520 68.088 68.868 -0.433 0.000 0.868 282 T HN 0.505 nan 8.240 nan 0.000 0.435 283 K N 1.007 121.345 120.400 -0.103 0.000 2.574 283 K HA 0.201 4.523 4.320 0.003 0.000 0.193 283 K C 0.762 177.343 176.600 -0.031 0.000 1.035 283 K CA 0.221 56.475 56.287 -0.055 0.000 0.982 283 K CB -0.437 32.032 32.500 -0.051 0.000 0.795 283 K HN 0.516 nan 8.250 nan 0.000 0.491 284 M N 1.287 120.871 119.600 -0.027 0.000 2.267 284 M HA 0.108 4.589 4.480 0.003 0.000 0.303 284 M C 0.328 176.636 176.300 0.013 0.000 1.164 284 M CA -0.299 54.998 55.300 -0.004 0.000 1.060 284 M CB 0.929 33.530 32.600 0.001 0.000 1.455 284 M HN -0.083 nan 8.290 nan 0.000 0.483 285 K N 0.533 120.945 120.400 0.020 0.000 2.143 285 K HA 0.541 4.863 4.320 0.003 0.000 0.272 285 K C -2.816 173.816 176.600 0.054 0.000 1.001 285 K CA -1.845 54.463 56.287 0.034 0.000 0.915 285 K CB -0.042 32.478 32.500 0.033 0.000 1.047 285 K HN 0.165 nan 8.250 nan 0.000 0.458 286 P HA -0.055 nan 4.420 nan 0.000 0.266 286 P C 0.701 178.050 177.300 0.083 0.000 1.193 286 P CA 1.124 64.260 63.100 0.059 0.000 0.770 286 P CB 0.570 32.294 31.700 0.041 0.000 0.836 287 G N 1.012 109.866 108.800 0.092 0.000 2.268 287 G HA2 -0.252 3.710 3.960 0.003 0.000 0.240 287 G HA3 -0.252 3.710 3.960 0.003 0.000 0.240 287 G C 0.586 175.637 174.900 0.251 0.000 1.010 287 G CA 0.161 45.343 45.100 0.136 0.000 0.618 287 G HN 0.606 nan 8.290 nan 0.000 0.516 288 S N -0.551 115.259 115.700 0.184 0.000 2.580 288 S HA 0.528 5.000 4.470 0.003 0.000 0.266 288 S C 0.285 174.943 174.600 0.097 0.000 1.354 288 S CA 0.491 58.761 58.200 0.116 0.000 1.008 288 S CB 1.940 65.160 63.200 0.033 0.000 0.898 288 S HN 1.698 nan 8.310 nan 0.000 0.555 289 V N 1.905 121.837 119.914 0.030 0.000 2.888 289 V HA 0.665 4.787 4.120 0.003 0.000 0.309 289 V C -1.401 174.703 176.094 0.016 0.000 1.114 289 V CA -0.775 61.554 62.300 0.047 0.000 0.940 289 V CB 1.554 33.438 31.823 0.102 0.000 1.021 289 V HN 0.793 nan 8.190 nan 0.000 0.426 290 I N 6.549 127.133 120.570 0.024 0.000 2.389 290 I HA 0.476 4.648 4.170 0.003 0.000 0.288 290 I C -0.776 175.353 176.117 0.020 0.000 0.999 290 I CA -0.688 60.624 61.300 0.021 0.000 1.129 290 I CB 1.885 39.886 38.000 0.002 0.000 1.288 290 I HN 0.452 nan 8.210 nan 0.000 0.444 291 I N 5.348 125.941 120.570 0.038 0.000 2.307 291 I HA 0.187 4.359 4.170 0.003 0.000 0.289 291 I C -0.160 175.977 176.117 0.033 0.000 1.021 291 I CA -0.155 61.168 61.300 0.038 0.000 1.224 291 I CB 0.919 38.957 38.000 0.064 0.000 1.376 291 I HN 0.489 nan 8.210 nan 0.000 0.470 292 D N 7.198 127.602 120.400 0.007 0.000 2.485 292 D HA 0.229 4.871 4.640 0.003 0.000 0.221 292 D C 1.003 177.313 176.300 0.017 0.000 1.112 292 D CA -0.257 53.745 54.000 0.003 0.000 0.911 292 D CB 0.803 41.590 40.800 -0.022 0.000 1.019 292 D HN 0.409 nan 8.370 nan 0.000 0.516 293 L N 1.887 123.132 121.223 0.036 0.000 2.622 293 L HA 0.046 4.387 4.340 0.003 0.000 0.233 293 L C 1.750 178.641 176.870 0.035 0.000 1.156 293 L CA 0.339 55.206 54.840 0.045 0.000 0.866 293 L CB -0.013 42.079 42.059 0.056 0.000 0.980 293 L HN 0.336 nan 8.230 nan 0.000 0.448 294 A N -1.121 121.712 122.820 0.022 0.000 2.348 294 A HA 0.083 4.405 4.320 0.003 0.000 0.224 294 A C 2.031 179.618 177.584 0.005 0.000 1.227 294 A CA 0.040 52.086 52.037 0.016 0.000 0.885 294 A CB 0.007 19.012 19.000 0.010 0.000 0.933 294 A HN 0.102 nan 8.150 nan 0.000 0.506 295 V N 0.789 120.705 119.914 0.003 0.000 2.317 295 V HA -0.303 3.819 4.120 0.003 0.000 0.251 295 V C 2.052 178.145 176.094 -0.002 0.000 1.065 295 V CA 2.689 64.986 62.300 -0.005 0.000 1.049 295 V CB -0.428 31.390 31.823 -0.009 0.000 0.651 295 V HN 0.731 nan 8.190 nan 0.000 0.450 296 E N -0.351 119.852 120.200 0.006 0.000 2.510 296 E HA -0.019 4.333 4.350 0.003 0.000 0.202 296 E C 1.173 177.773 176.600 -0.000 0.000 1.072 296 E CA 0.678 57.080 56.400 0.003 0.000 0.883 296 E CB -0.141 29.562 29.700 0.005 0.000 0.818 296 E HN 0.640 nan 8.360 nan 0.000 0.548 297 A N -0.408 122.413 122.820 0.001 0.000 2.610 297 A HA 0.516 4.838 4.320 0.003 0.000 0.290 297 A C 1.094 178.676 177.584 -0.004 0.000 1.001 297 A CA 0.246 52.283 52.037 0.000 0.000 1.004 297 A CB 0.327 19.331 19.000 0.006 0.000 1.220 297 A HN 0.216 nan 8.150 nan 0.000 0.507 298 G N -1.040 107.755 108.800 -0.007 0.000 2.279 298 G HA2 0.276 4.238 3.960 0.003 0.000 0.223 298 G HA3 0.276 4.238 3.960 0.003 0.000 0.223 298 G C 1.499 176.389 174.900 -0.017 0.000 1.015 298 G CA 0.564 45.657 45.100 -0.012 0.000 0.621 298 G HN 2.591 nan 8.290 nan 0.000 0.506 299 G N -0.620 108.170 108.800 -0.016 0.000 2.733 299 G HA2 -0.010 3.951 3.960 0.003 0.000 0.686 299 G HA3 -0.010 3.951 3.960 0.003 0.000 0.686 299 G C 0.111 174.988 174.900 -0.037 0.000 1.373 299 G CA 0.460 45.546 45.100 -0.024 0.000 0.838 299 G HN 1.092 nan 8.290 nan 0.000 0.588 300 N N -1.027 117.642 118.700 -0.051 0.000 2.412 300 N HA 0.222 4.964 4.740 0.003 0.000 0.184 300 N C 0.448 175.885 175.510 -0.120 0.000 1.101 300 N CA 0.821 53.821 53.050 -0.083 0.000 0.881 300 N CB 0.532 38.961 38.487 -0.096 0.000 0.969 300 N HN 0.700 nan 8.380 nan 0.000 0.459 301 C N 1.612 120.856 119.300 -0.094 0.000 2.407 301 C HA 0.349 4.811 4.460 0.003 0.000 0.328 301 C C -1.639 173.316 174.990 -0.059 0.000 1.137 301 C CA -2.038 56.924 59.018 -0.095 0.000 1.390 301 C CB 0.901 28.582 27.740 -0.099 0.000 1.989 301 C HN 0.234 nan 8.230 nan 0.000 0.432 302 P HA -0.127 nan 4.420 nan 0.000 0.227 302 P C 0.988 178.275 177.300 -0.022 0.000 1.145 302 P CA 1.332 64.412 63.100 -0.034 0.000 0.769 302 P CB 0.148 31.828 31.700 -0.033 0.000 0.769 303 L N -0.865 120.345 121.223 -0.021 0.000 2.513 303 L HA 0.071 4.413 4.340 0.003 0.000 0.222 303 L C 1.333 178.194 176.870 -0.015 0.000 1.096 303 L CA 0.080 54.916 54.840 -0.007 0.000 0.857 303 L CB -0.401 41.665 42.059 0.011 0.000 1.026 303 L HN -0.023 nan 8.230 nan 0.000 0.469 304 S N 0.580 116.265 115.700 -0.025 0.000 2.549 304 S HA 0.209 4.681 4.470 0.003 0.000 0.283 304 S C -0.153 174.430 174.600 -0.027 0.000 1.320 304 S CA -0.425 57.756 58.200 -0.031 0.000 1.058 304 S CB 0.885 64.063 63.200 -0.036 0.000 0.882 304 S HN 0.196 nan 8.310 nan 0.000 0.498 305 E N 2.391 122.573 120.200 -0.031 0.000 2.218 305 E HA 0.303 4.655 4.350 0.003 0.000 0.263 305 E C -2.855 173.730 176.600 -0.024 0.000 0.879 305 E CA -2.557 53.830 56.400 -0.023 0.000 0.762 305 E CB 1.482 31.171 29.700 -0.018 0.000 1.166 305 E HN 0.391 nan 8.360 nan 0.000 0.415 306 P HA -0.152 nan 4.420 nan 0.000 0.245 306 P C 0.644 177.944 177.300 0.000 0.000 1.123 306 P CA 1.476 64.572 63.100 -0.007 0.000 0.853 306 P CB -0.102 31.596 31.700 -0.004 0.000 0.786 307 G N 2.064 110.867 108.800 0.006 0.000 2.179 307 G HA2 -0.190 3.772 3.960 0.003 0.000 0.220 307 G HA3 -0.190 3.772 3.960 0.003 0.000 0.220 307 G C -0.066 174.846 174.900 0.020 0.000 0.990 307 G CA 0.192 45.310 45.100 0.030 0.000 0.646 307 G HN 0.678 nan 8.290 nan 0.000 0.517 308 K N -0.723 119.660 120.400 -0.028 0.000 2.495 308 K HA 0.815 5.137 4.320 0.003 0.000 0.268 308 K C -0.831 175.718 176.600 -0.085 0.000 1.008 308 K CA -1.376 54.890 56.287 -0.035 0.000 0.882 308 K CB 1.757 34.251 32.500 -0.011 0.000 1.443 308 K HN 0.096 nan 8.250 nan 0.000 0.447 309 I N 2.210 122.747 120.570 -0.056 0.000 2.347 309 I HA 0.168 4.340 4.170 0.003 0.000 0.283 309 I C -0.535 175.569 176.117 -0.022 0.000 1.058 309 I CA -1.077 60.191 61.300 -0.054 0.000 1.202 309 I CB 1.529 39.520 38.000 -0.015 0.000 1.386 309 I HN 0.318 nan 8.210 nan 0.000 0.475 310 V N 7.914 127.812 119.914 -0.025 0.000 2.567 310 V HA 0.443 4.565 4.120 0.003 0.000 0.289 310 V C -0.153 175.937 176.094 -0.006 0.000 1.049 310 V CA -0.242 62.050 62.300 -0.014 0.000 0.969 310 V CB 2.062 33.875 31.823 -0.016 0.000 0.995 310 V HN 0.381 nan 8.190 nan 0.000 0.471 311 V N 6.686 126.595 119.914 -0.008 0.000 2.483 311 V HA 0.610 4.732 4.120 0.003 0.000 0.297 311 V C -0.290 175.786 176.094 -0.029 0.000 1.027 311 V CA -0.725 61.572 62.300 -0.005 0.000 0.855 311 V CB 1.457 33.279 31.823 -0.001 0.000 0.995 311 V HN 0.913 nan 8.190 nan 0.000 0.424 312 K N 2.444 122.828 120.400 -0.026 0.000 2.527 312 K HA 0.494 4.816 4.320 0.003 0.000 0.260 312 K C 0.042 176.608 176.600 -0.057 0.000 0.937 312 K CA -0.649 55.564 56.287 -0.125 0.000 0.826 312 K CB 1.098 33.516 32.500 -0.138 0.000 1.359 312 K HN 0.798 nan 8.250 nan 0.000 0.434 313 H N 1.096 120.164 119.070 -0.003 0.000 3.010 313 H HA -0.204 4.354 4.556 0.003 0.000 0.272 313 H C 0.689 176.019 175.328 0.004 0.000 1.151 313 H CA 1.647 57.693 56.048 -0.002 0.000 1.159 313 H CB -1.330 28.429 29.762 -0.006 0.000 1.295 313 H HN 1.130 nan 8.280 nan 0.000 0.344 314 G N -1.086 107.749 108.800 0.059 0.000 2.159 314 G HA2 -0.290 3.671 3.960 0.003 0.000 0.256 314 G HA3 -0.290 3.671 3.960 0.003 0.000 0.256 314 G C 0.225 175.163 174.900 0.063 0.000 0.977 314 G CA 0.312 45.443 45.100 0.052 0.000 0.652 314 G HN 0.467 nan 8.290 nan 0.000 0.531 315 V N 0.856 120.813 119.914 0.071 0.000 2.435 315 V HA 0.427 4.549 4.120 0.003 0.000 0.290 315 V C 0.483 176.608 176.094 0.051 0.000 1.030 315 V CA -0.751 61.588 62.300 0.065 0.000 0.881 315 V CB 1.706 33.567 31.823 0.063 0.000 0.983 315 V HN 0.287 nan 8.190 nan 0.000 0.445 316 K N 5.094 125.527 120.400 0.055 0.000 2.250 316 K HA 0.403 4.725 4.320 0.003 0.000 0.285 316 K C -0.853 175.763 176.600 0.027 0.000 1.097 316 K CA -0.263 56.050 56.287 0.043 0.000 0.913 316 K CB 0.387 32.926 32.500 0.064 0.000 1.179 316 K HN 0.441 nan 8.250 nan 0.000 0.462 317 I N 4.077 124.652 120.570 0.008 0.000 2.278 317 I HA -0.003 4.169 4.170 0.003 0.000 0.296 317 I C -0.165 175.927 176.117 -0.042 0.000 1.121 317 I CA -0.308 60.986 61.300 -0.010 0.000 1.267 317 I CB 0.580 38.573 38.000 -0.011 0.000 1.447 317 I HN 0.224 nan 8.210 nan 0.000 0.509 318 V N 5.083 124.963 119.914 -0.058 0.000 2.614 318 V HA 0.493 4.615 4.120 0.003 0.000 0.291 318 V C 1.119 177.103 176.094 -0.183 0.000 1.049 318 V CA -0.224 61.983 62.300 -0.156 0.000 1.038 318 V CB 1.001 32.741 31.823 -0.138 0.000 0.980 318 V HN 0.883 nan 8.190 nan 0.000 0.481 319 G N 2.637 111.274 108.800 -0.272 0.000 4.803 319 G HA2 0.198 4.160 3.960 0.003 0.000 0.266 319 G HA3 0.198 4.160 3.960 0.003 0.000 0.266 319 G C 0.081 174.907 174.900 -0.123 0.000 1.111 319 G CA -0.457 44.549 45.100 -0.156 0.000 0.874 319 G HN 0.717 nan 8.290 nan 0.000 0.555 320 H N 1.430 120.507 119.070 0.011 0.000 3.073 320 H HA 0.087 4.644 4.556 0.003 0.000 0.340 320 H C 0.987 176.317 175.328 0.003 0.000 1.054 320 H CA 1.178 57.229 56.048 0.004 0.000 1.372 320 H CB 0.695 30.457 29.762 -0.000 0.000 1.314 320 H HN 0.370 nan 8.280 nan 0.000 0.603 321 T N -0.975 113.659 114.554 0.132 0.000 2.944 321 T HA 0.125 4.477 4.350 0.003 0.000 0.284 321 T C 0.754 175.486 174.700 0.054 0.000 1.010 321 T CA -1.080 61.060 62.100 0.066 0.000 1.025 321 T CB 1.124 70.014 68.868 0.038 0.000 1.079 321 T HN 0.601 nan 8.240 nan 0.000 0.516 322 N N 0.090 118.809 118.700 0.031 0.000 2.707 322 N HA -0.163 4.579 4.740 0.003 0.000 0.253 322 N C 0.925 176.448 175.510 0.023 0.000 0.998 322 N CA 0.650 53.712 53.050 0.019 0.000 0.751 322 N CB -1.495 36.991 38.487 -0.001 0.000 0.920 322 N HN 0.572 nan 8.380 nan 0.000 0.539 323 V N 0.214 120.153 119.914 0.042 0.000 2.317 323 V HA -0.232 3.890 4.120 0.003 0.000 0.251 323 V C -0.365 175.747 176.094 0.029 0.000 1.065 323 V CA 2.467 64.790 62.300 0.037 0.000 1.049 323 V CB -0.975 30.884 31.823 0.059 0.000 0.651 323 V HN 0.384 nan 8.190 nan 0.000 0.450 324 P HA -0.191 nan 4.420 nan 0.000 0.216 324 P C 2.096 179.410 177.300 0.023 0.000 1.153 324 P CA 2.150 65.278 63.100 0.048 0.000 0.858 324 P CB -0.150 31.589 31.700 0.065 0.000 0.789 325 S N -0.961 114.741 115.700 0.003 0.000 2.419 325 S HA -0.166 4.305 4.470 0.003 0.000 0.235 325 S C 1.699 176.284 174.600 -0.025 0.000 1.019 325 S CA 1.010 59.199 58.200 -0.019 0.000 0.982 325 S CB -0.670 62.513 63.200 -0.029 0.000 0.789 325 S HN 0.060 nan 8.310 nan 0.000 0.490 326 R N -0.003 120.481 120.500 -0.027 0.000 2.339 326 R HA 0.068 4.410 4.340 0.003 0.000 0.199 326 R C 0.083 176.373 176.300 -0.017 0.000 1.018 326 R CA 0.570 56.640 56.100 -0.050 0.000 1.036 326 R CB 0.175 30.424 30.300 -0.086 0.000 0.899 326 R HN 0.298 nan 8.270 nan 0.000 0.473 327 V N -1.224 118.695 119.914 0.007 0.000 2.864 327 V HA 0.224 4.346 4.120 0.003 0.000 0.378 327 V C 0.846 176.946 176.094 0.009 0.000 1.346 327 V CA -0.071 62.245 62.300 0.026 0.000 1.328 327 V CB 0.787 32.649 31.823 0.066 0.000 1.361 327 V HN 0.150 nan 8.190 nan 0.000 0.641 328 A N 0.914 123.730 122.820 -0.006 0.000 2.019 328 A HA 0.009 4.331 4.320 0.003 0.000 0.219 328 A C 2.313 179.891 177.584 -0.010 0.000 1.164 328 A CA 2.084 54.112 52.037 -0.014 0.000 0.644 328 A CB -0.089 18.895 19.000 -0.027 0.000 0.805 328 A HN 0.877 nan 8.150 nan 0.000 0.449 329 A N -0.408 122.407 122.820 -0.009 0.000 1.933 329 A HA -0.154 4.168 4.320 0.003 0.000 0.218 329 A C 1.795 179.376 177.584 -0.005 0.000 1.175 329 A CA 1.809 53.842 52.037 -0.007 0.000 0.628 329 A CB -0.281 18.713 19.000 -0.010 0.000 0.814 329 A HN 0.481 nan 8.150 nan 0.000 0.444 330 D N -0.877 119.518 120.400 -0.008 0.000 2.323 330 D HA 0.196 4.838 4.640 0.003 0.000 0.218 330 D C 2.292 178.599 176.300 0.012 0.000 0.973 330 D CA 1.006 55.000 54.000 -0.010 0.000 0.890 330 D CB -0.268 40.508 40.800 -0.039 0.000 1.011 330 D HN 0.339 nan 8.370 nan 0.000 0.499 331 A N 1.150 123.983 122.820 0.020 0.000 1.873 331 A HA -0.220 4.102 4.320 0.003 0.000 0.218 331 A C 2.435 180.067 177.584 0.080 0.000 1.193 331 A CA 2.164 54.232 52.037 0.051 0.000 0.629 331 A CB -0.727 18.298 19.000 0.041 0.000 0.826 331 A HN 0.156 nan 8.150 nan 0.000 0.447 332 S N 0.091 115.816 115.700 0.042 0.000 2.351 332 S HA -0.111 4.361 4.470 0.003 0.000 0.220 332 S C -0.093 174.567 174.600 0.100 0.000 1.035 332 S CA 1.718 59.946 58.200 0.048 0.000 1.031 332 S CB -1.209 61.993 63.200 0.003 0.000 0.928 332 S HN 0.632 nan 8.310 nan 0.000 0.433 333 P HA -0.075 nan 4.420 nan 0.000 0.216 333 P C 1.420 178.762 177.300 0.070 0.000 1.150 333 P CA 1.009 64.150 63.100 0.068 0.000 0.837 333 P CB -0.217 31.507 31.700 0.039 0.000 0.786 334 L N -1.821 119.440 121.223 0.064 0.000 1.994 334 L HA -0.163 4.179 4.340 0.003 0.000 0.208 334 L C 2.759 179.657 176.870 0.046 0.000 1.071 334 L CA 1.486 56.349 54.840 0.038 0.000 0.745 334 L CB -1.220 40.856 42.059 0.029 0.000 0.892 334 L HN -0.123 nan 8.230 nan 0.000 0.431 335 F N 0.872 120.790 119.950 -0.052 0.000 2.154 335 F HA -0.276 4.252 4.527 0.003 0.000 0.301 335 F C 2.412 178.139 175.800 -0.122 0.000 1.087 335 F CA 1.312 59.263 58.000 -0.083 0.000 1.274 335 F CB -0.250 38.715 39.000 -0.059 0.000 1.009 335 F HN 0.017 nan 8.300 nan 0.000 0.485 336 A N -0.345 122.603 122.820 0.213 0.000 1.930 336 A HA -0.143 4.179 4.320 0.003 0.000 0.217 336 A C 2.286 179.860 177.584 -0.017 0.000 1.175 336 A CA 1.272 53.382 52.037 0.122 0.000 0.627 336 A CB -0.542 18.569 19.000 0.186 0.000 0.815 336 A HN 0.202 nan 8.150 nan 0.000 0.443 337 K N 0.411 120.804 120.400 -0.012 0.000 2.057 337 K HA -0.094 4.227 4.320 0.003 0.000 0.206 337 K C 1.683 178.213 176.600 -0.117 0.000 1.050 337 K CA 1.640 57.905 56.287 -0.035 0.000 0.935 337 K CB -0.671 31.817 32.500 -0.020 0.000 0.715 337 K HN 0.691 nan 8.250 nan 0.000 0.439 338 N N 0.364 118.944 118.700 -0.201 0.000 2.069 338 N HA -0.197 4.545 4.740 0.003 0.000 0.191 338 N C 1.695 177.011 175.510 -0.324 0.000 1.031 338 N CA 1.014 53.895 53.050 -0.281 0.000 0.852 338 N CB -0.104 38.110 38.487 -0.455 0.000 1.018 338 N HN -0.057 nan 8.380 nan 0.000 0.423 339 L N 0.704 121.620 121.223 -0.511 0.000 1.989 339 L HA -0.127 4.215 4.340 0.003 0.000 0.211 339 L C 2.138 178.732 176.870 -0.461 0.000 1.071 339 L CA 1.249 55.633 54.840 -0.760 0.000 0.749 339 L CB -1.055 40.078 42.059 -1.544 0.000 0.890 339 L HN 0.266 nan 8.230 nan 0.000 0.431 340 L N -0.305 120.753 121.223 -0.274 0.000 2.046 340 L HA -0.196 4.146 4.340 0.003 0.000 0.208 340 L C 2.147 179.054 176.870 0.061 0.000 1.077 340 L CA 1.691 56.588 54.840 0.096 0.000 0.747 340 L CB -0.789 41.367 42.059 0.163 0.000 0.896 340 L HN 0.331 nan 8.230 nan 0.000 0.432 341 N N -0.977 117.725 118.700 0.004 0.000 2.309 341 N HA -0.192 4.549 4.740 0.003 0.000 0.182 341 N C 1.692 177.219 175.510 0.029 0.000 1.018 341 N CA 1.399 54.452 53.050 0.006 0.000 0.876 341 N CB -0.472 38.006 38.487 -0.015 0.000 0.972 341 N HN 0.489 nan 8.380 nan 0.000 0.434 342 F N 0.975 120.866 119.950 -0.099 0.000 2.234 342 F HA 0.043 4.572 4.527 0.003 0.000 0.296 342 F C 1.933 177.756 175.800 0.038 0.000 1.089 342 F CA 0.481 58.440 58.000 -0.069 0.000 1.343 342 F CB -0.181 38.730 39.000 -0.149 0.000 1.040 342 F HN -0.062 nan 8.300 nan 0.000 0.498 343 L N -0.012 121.225 121.223 0.024 0.000 2.068 343 L HA -0.029 4.313 4.340 0.003 0.000 0.204 343 L C 2.254 179.154 176.870 0.049 0.000 1.076 343 L CA 2.182 57.059 54.840 0.062 0.000 0.753 343 L CB -1.339 40.908 42.059 0.313 0.000 0.910 343 L HN 0.125 nan 8.230 nan 0.000 0.439 344 T N 0.955 115.532 114.554 0.039 0.000 2.649 344 T HA -0.166 4.186 4.350 0.003 0.000 0.268 344 T C -0.581 174.069 174.700 -0.083 0.000 1.036 344 T CA 2.387 64.498 62.100 0.017 0.000 1.157 344 T CB -1.165 67.711 68.868 0.012 0.000 0.861 344 T HN 0.330 nan 8.240 nan 0.000 0.445 345 P HA -0.025 nan 4.420 nan 0.000 0.231 345 P C 0.865 177.862 177.300 -0.506 0.000 1.158 345 P CA 0.935 63.794 63.100 -0.402 0.000 0.763 345 P CB -0.009 31.360 31.700 -0.552 0.000 0.805 346 H N -2.758 116.253 119.070 -0.098 0.000 2.750 346 H HA 0.199 4.757 4.556 0.003 0.000 0.263 346 H C 0.691 176.011 175.328 -0.013 0.000 0.964 346 H CA 0.031 56.031 56.048 -0.080 0.000 1.205 346 H CB 0.227 29.900 29.762 -0.148 0.000 1.454 346 H HN -0.047 nan 8.280 nan 0.000 0.503 347 V N 2.312 122.297 119.914 0.118 0.000 2.881 347 V HA 0.105 4.227 4.120 0.003 0.000 0.303 347 V C 0.286 176.405 176.094 0.041 0.000 1.070 347 V CA 0.413 62.782 62.300 0.114 0.000 1.074 347 V CB 1.574 33.523 31.823 0.209 0.000 1.012 347 V HN 0.278 nan 8.190 nan 0.000 0.482 348 D N -0.334 120.071 120.400 0.008 0.000 2.838 348 D HA 0.362 5.004 4.640 0.003 0.000 0.334 348 D C -0.936 175.349 176.300 -0.025 0.000 1.315 348 D CA -0.685 53.311 54.000 -0.007 0.000 0.917 348 D CB 0.981 41.779 40.800 -0.003 0.000 1.435 348 D HN 0.520 nan 8.370 nan 0.000 0.517 349 K N 0.506 120.893 120.400 -0.021 0.000 2.274 349 K HA 0.232 4.554 4.320 0.003 0.000 0.255 349 K C 0.113 176.696 176.600 -0.028 0.000 1.005 349 K CA 0.427 56.699 56.287 -0.025 0.000 0.864 349 K CB -0.008 32.481 32.500 -0.018 0.000 1.013 349 K HN 0.517 nan 8.250 nan 0.000 0.519 350 D N -3.124 117.258 120.400 -0.030 0.000 2.926 350 D HA -0.182 4.460 4.640 0.003 0.000 0.199 350 D C -0.432 175.839 176.300 -0.048 0.000 0.996 350 D CA 0.846 54.827 54.000 -0.032 0.000 1.001 350 D CB -2.200 38.585 40.800 -0.025 0.000 1.060 350 D HN 0.743 nan 8.370 nan 0.000 0.444 351 T N 0.587 115.112 114.554 -0.047 0.000 2.610 351 T HA -0.252 4.100 4.350 0.003 0.000 0.406 351 T C 0.019 174.667 174.700 -0.087 0.000 0.774 351 T CA 2.168 64.233 62.100 -0.057 0.000 3.660 351 T CB -1.025 67.817 68.868 -0.042 0.000 0.881 351 T HN 0.432 nan 8.240 nan 0.000 0.296 352 K N 0.631 120.966 120.400 -0.109 0.000 2.011 352 K HA 0.002 4.324 4.320 0.003 0.000 0.329 352 K C -0.623 175.880 176.600 -0.162 0.000 1.824 352 K CA 0.370 56.548 56.287 -0.181 0.000 0.670 352 K CB -0.852 31.547 32.500 -0.169 0.000 1.636 352 K HN 0.545 nan 8.250 nan 0.000 0.322 353 T N -1.527 112.943 114.554 -0.139 0.000 2.886 353 T HA 0.642 4.994 4.350 0.003 0.000 0.330 353 T C -1.098 173.582 174.700 -0.034 0.000 1.488 353 T CA -1.087 60.966 62.100 -0.079 0.000 1.054 353 T CB 1.877 70.722 68.868 -0.039 0.000 1.348 353 T HN 0.295 nan 8.240 nan 0.000 0.489 354 L N 0.370 121.603 121.223 0.016 0.000 2.365 354 L HA 1.019 5.361 4.340 0.003 0.000 0.273 354 L C -1.611 175.299 176.870 0.067 0.000 1.000 354 L CA -1.188 53.697 54.840 0.074 0.000 0.819 354 L CB 2.081 44.232 42.059 0.152 0.000 1.284 354 L HN 0.572 nan 8.230 nan 0.000 0.418 355 V N 4.661 124.618 119.914 0.072 0.000 2.577 355 V HA 0.457 4.578 4.120 0.003 0.000 0.303 355 V C -0.053 176.066 176.094 0.042 0.000 1.042 355 V CA -0.443 61.889 62.300 0.053 0.000 0.872 355 V CB 2.144 33.996 31.823 0.049 0.000 0.998 355 V HN 0.786 nan 8.190 nan 0.000 0.423 356 M N 4.197 123.770 119.600 -0.046 0.000 2.206 356 M HA 0.405 4.887 4.480 0.003 0.000 0.353 356 M C -0.058 176.226 176.300 -0.028 0.000 1.242 356 M CA -0.443 54.733 55.300 -0.207 0.000 1.179 356 M CB 0.100 32.517 32.600 -0.304 0.000 1.374 356 M HN 0.480 nan 8.290 nan 0.000 0.427 357 K N 3.259 123.697 120.400 0.064 0.000 2.405 357 K HA 0.048 4.370 4.320 0.003 0.000 0.276 357 K C 1.013 177.645 176.600 0.053 0.000 1.099 357 K CA -0.014 56.311 56.287 0.063 0.000 1.120 357 K CB 0.609 33.153 32.500 0.074 0.000 0.877 357 K HN 0.656 nan 8.250 nan 0.000 0.472 358 L N 2.322 123.574 121.223 0.049 0.000 2.447 358 L HA -0.205 4.137 4.340 0.003 0.000 0.225 358 L C 1.349 178.251 176.870 0.053 0.000 1.148 358 L CA 1.011 55.885 54.840 0.056 0.000 0.808 358 L CB -0.437 41.652 42.059 0.050 0.000 0.928 358 L HN 0.575 nan 8.230 nan 0.000 0.448 359 E N -0.442 119.786 120.200 0.047 0.000 2.208 359 E HA -0.106 4.246 4.350 0.003 0.000 0.193 359 E C 0.718 177.346 176.600 0.047 0.000 0.988 359 E CA 0.383 56.807 56.400 0.040 0.000 0.828 359 E CB -0.266 29.452 29.700 0.031 0.000 0.763 359 E HN 0.213 nan 8.360 nan 0.000 0.478 360 D N 0.927 121.365 120.400 0.062 0.000 2.363 360 D HA -0.073 4.569 4.640 0.003 0.000 0.263 360 D C 0.921 177.271 176.300 0.083 0.000 1.258 360 D CA 0.174 54.219 54.000 0.075 0.000 0.907 360 D CB 0.613 41.486 40.800 0.120 0.000 1.107 360 D HN 0.148 nan 8.370 nan 0.000 0.495 361 E N 2.276 122.519 120.200 0.071 0.000 2.160 361 E HA -0.225 4.127 4.350 0.003 0.000 0.195 361 E C 1.225 177.892 176.600 0.112 0.000 0.991 361 E CA 1.110 57.556 56.400 0.077 0.000 0.810 361 E CB 0.252 29.986 29.700 0.056 0.000 0.742 361 E HN 0.440 nan 8.360 nan 0.000 0.466 362 T N -0.602 114.030 114.554 0.130 0.000 2.833 362 T HA -0.087 4.265 4.350 0.003 0.000 0.269 362 T C 1.566 176.448 174.700 0.302 0.000 1.054 362 T CA 1.229 63.454 62.100 0.208 0.000 1.135 362 T CB 0.091 69.083 68.868 0.206 0.000 0.869 362 T HN 0.059 nan 8.240 nan 0.000 0.466 363 V N 1.130 121.168 119.914 0.206 0.000 2.825 363 V HA -0.009 4.112 4.120 0.003 0.000 0.246 363 V C 2.613 178.856 176.094 0.249 0.000 1.068 363 V CA 1.451 63.880 62.300 0.215 0.000 1.088 363 V CB -0.103 31.737 31.823 0.029 0.000 0.733 363 V HN 0.581 nan 8.190 nan 0.000 0.468 364 S N 1.097 116.900 115.700 0.171 0.000 2.406 364 S HA -0.019 4.453 4.470 0.003 0.000 0.228 364 S C 1.877 176.576 174.600 0.165 0.000 1.020 364 S CA 1.233 59.520 58.200 0.144 0.000 0.965 364 S CB -0.371 62.882 63.200 0.088 0.000 0.798 364 S HN 0.514 nan 8.310 nan 0.000 0.488 365 G N -0.208 108.695 108.800 0.171 0.000 2.939 365 G HA2 0.129 4.091 3.960 0.003 0.000 0.210 365 G HA3 0.129 4.091 3.960 0.003 0.000 0.210 365 G C 1.204 176.230 174.900 0.210 0.000 1.160 365 G CA 0.729 45.946 45.100 0.195 0.000 0.770 365 G HN 0.523 nan 8.290 nan 0.000 0.543 366 T N -0.788 113.887 114.554 0.202 0.000 3.023 366 T HA 0.081 4.433 4.350 0.003 0.000 0.249 366 T C 1.153 175.958 174.700 0.176 0.000 1.050 366 T CA -0.052 62.130 62.100 0.136 0.000 1.088 366 T CB -0.284 68.646 68.868 0.104 0.000 0.946 366 T HN 0.149 nan 8.240 nan 0.000 0.480 367 C N 2.052 121.514 119.300 0.269 0.000 2.632 367 C HA 0.443 4.905 4.460 0.003 0.000 0.415 367 C C 1.907 176.926 174.990 0.049 0.000 1.332 367 C CA -0.448 58.624 59.018 0.091 0.000 1.874 367 C CB -0.125 27.686 27.740 0.118 0.000 2.596 367 C HN 0.372 nan 8.230 nan 0.000 0.590 368 V N 3.764 123.639 119.914 -0.064 0.000 2.908 368 V HA 0.219 4.341 4.120 0.003 0.000 0.240 368 V C 1.032 177.117 176.094 -0.014 0.000 1.117 368 V CA 1.446 63.732 62.300 -0.022 0.000 1.133 368 V CB 0.404 32.181 31.823 -0.078 0.000 0.857 368 V HN 0.929 nan 8.190 nan 0.000 0.478 369 T N 0.096 114.604 114.554 -0.078 0.000 2.916 369 T HA 0.640 4.992 4.350 0.003 0.000 0.305 369 T C -1.130 173.512 174.700 -0.097 0.000 1.119 369 T CA -0.667 61.398 62.100 -0.059 0.000 1.008 369 T CB 2.252 71.094 68.868 -0.044 0.000 1.129 369 T HN 0.253 nan 8.240 nan 0.000 0.480 370 R N 2.828 123.294 120.500 -0.056 0.000 2.538 370 R HA 0.446 4.787 4.340 0.003 0.000 0.292 370 R C -1.010 175.279 176.300 -0.019 0.000 1.008 370 R CA -0.242 55.828 56.100 -0.049 0.000 0.896 370 R CB 1.040 31.321 30.300 -0.030 0.000 1.187 370 R HN 0.908 nan 8.270 nan 0.000 0.440 371 D N 3.417 123.810 120.400 -0.012 0.000 2.755 371 D HA -0.195 4.447 4.640 0.003 0.000 0.227 371 D C 0.728 177.028 176.300 -0.000 0.000 1.211 371 D CA 2.454 56.454 54.000 0.000 0.000 0.663 371 D CB -0.751 40.054 40.800 0.008 0.000 0.983 371 D HN 0.996 nan 8.370 nan 0.000 0.407 372 G N -0.683 108.114 108.800 -0.004 0.000 2.157 372 G HA2 0.061 4.023 3.960 0.003 0.000 0.248 372 G HA3 0.061 4.023 3.960 0.003 0.000 0.248 372 G C 0.261 175.160 174.900 -0.002 0.000 0.979 372 G CA 0.221 45.320 45.100 -0.002 0.000 0.650 372 G HN 1.476 nan 8.290 nan 0.000 0.529 373 A N -0.182 122.636 122.820 -0.004 0.000 2.414 373 A HA 0.729 5.051 4.320 0.003 0.000 0.286 373 A C -0.119 177.465 177.584 -0.000 0.000 1.073 373 A CA -0.674 51.363 52.037 -0.000 0.000 0.727 373 A CB 0.827 19.828 19.000 0.003 0.000 1.215 373 A HN 0.810 nan 8.150 nan 0.000 0.430 374 I N 2.854 123.426 120.570 0.004 0.000 2.845 374 I HA -0.040 4.132 4.170 0.003 0.000 0.290 374 I C 1.314 177.445 176.117 0.022 0.000 1.202 374 I CA 0.823 62.131 61.300 0.013 0.000 1.406 374 I CB 0.331 38.342 38.000 0.019 0.000 1.383 374 I HN 0.464 nan 8.210 nan 0.000 0.549 375 V N 4.897 124.831 119.914 0.032 0.000 2.788 375 V HA -0.011 4.111 4.120 0.003 0.000 0.241 375 V C 1.177 177.304 176.094 0.055 0.000 1.083 375 V CA 0.238 62.559 62.300 0.034 0.000 1.103 375 V CB -0.630 31.209 31.823 0.027 0.000 0.800 375 V HN 0.745 nan 8.190 nan 0.000 0.476 376 H N 2.722 121.790 119.070 -0.005 0.000 3.192 376 H HA -0.036 4.522 4.556 0.003 0.000 0.295 376 H C -1.590 173.741 175.328 0.005 0.000 0.943 376 H CA -0.788 55.263 56.048 0.004 0.000 1.416 376 H CB 1.408 31.172 29.762 0.002 0.000 1.434 376 H HN 0.074 nan 8.280 nan 0.000 0.565 377 P HA -0.268 nan 4.420 nan 0.000 0.210 377 P C 1.275 178.536 177.300 -0.064 0.000 1.151 377 P CA 2.635 65.597 63.100 -0.231 0.000 0.949 377 P CB -0.266 31.244 31.700 -0.317 0.000 0.786 378 A N -0.981 121.823 122.820 -0.028 0.000 2.117 378 A HA -0.192 4.130 4.320 0.003 0.000 0.224 378 A C 1.402 179.085 177.584 0.165 0.000 1.167 378 A CA 1.324 53.458 52.037 0.162 0.000 0.664 378 A CB -1.662 17.531 19.000 0.321 0.000 0.811 378 A HN 0.200 nan 8.150 nan 0.000 0.470 379 L N 2.023 123.377 121.223 0.217 0.000 2.399 379 L HA 0.077 4.419 4.340 0.003 0.000 0.257 379 L C 0.955 177.864 176.870 0.065 0.000 1.236 379 L CA 0.118 55.028 54.840 0.116 0.000 1.144 379 L CB -0.696 41.428 42.059 0.108 0.000 1.379 379 L HN 0.533 nan 8.230 nan 0.000 0.414 380 T N -0.888 113.694 114.554 0.047 0.000 2.572 380 T HA -0.149 4.202 4.350 0.003 0.000 0.417 380 T C 0.582 175.295 174.700 0.022 0.000 0.775 380 T CA 0.535 62.651 62.100 0.028 0.000 3.730 380 T CB -1.233 67.647 68.868 0.021 0.000 0.810 380 T HN 0.817 nan 8.240 nan 0.000 0.273 381 G N 0.000 108.814 108.800 0.023 0.000 5.446 381 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 381 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 381 G CA 0.000 45.110 45.100 0.016 0.000 0.502 381 G HN 0.000 nan 8.290 nan 0.000 0.925