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 2olq_1_A DATA FIRST_RESID 6 DATA SEQUENCE GLTPQELEAY GISDVHDIVY NPSYDLLYQE ELDPSLTGYE RGVLTNLGAV DATA SEQUENCE AVDTGIFTGR SPKDKYIVRD DTTRDTFWWA DKGKGKNDNK PLSPETWQHL DATA SEQUENCE KGLVTRQLSG KRLFVVDAFC GANPDTRLSV RFITEVAWQA HFVKNMFIRP DATA SEQUENCE SDEELAGFKP DFIVMNGAKC TNPQWKEQGL NSENFVAFNL TERMQLIGGT DATA SEQUENCE WYGGEMKKGM FSMMNYLLPL KGIASMHCSA NVGEKGDVAV FFGLSGTGKT DATA SEQUENCE TLSTDPKRRL IGDDEHGWDD DGVFNFEGGC YAKTIKLSKE AEPEIYNAIR DATA SEQUENCE RDALLENVTV REDGTIDFDD GSKTENTRVS YPIYHIDNIV KPVSKAGHAT DATA SEQUENCE KVIFLTADAF GVLPPVSRLT ADQTQYHFLS GFTAKLAGTE RGITEPTPTF DATA SEQUENCE SACFGAAFLS LHPTQYAEVL VKRMQAAGAQ AYLVNTGWNG TGKRISIKDT DATA SEQUENCE RAIIDAILNG SLDNAETFTL PMFNLAIPTE LPGVDTKILD PRNTYASPEQ DATA SEQUENCE WQEKAETLAK LFIDNFDKYT DTPAGAALVA AGPKL 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 6 G C 0.000 174.873 174.900 -0.045 0.000 0.946 6 G CA 0.000 45.112 45.100 0.021 0.000 0.502 7 L N 0.791 121.927 121.223 -0.145 0.000 2.472 7 L HA 0.796 5.138 4.340 0.002 0.000 0.260 7 L C 0.947 177.706 176.870 -0.186 0.000 1.209 7 L CA 0.374 55.057 54.840 -0.262 0.000 0.817 7 L CB 1.259 42.921 42.059 -0.662 0.000 1.106 7 L HN 0.992 nan 8.230 nan 0.000 0.479 8 T N -0.088 114.371 114.554 -0.158 0.000 2.893 8 T HA 0.539 4.890 4.350 0.002 0.000 0.291 8 T C -2.166 172.472 174.700 -0.104 0.000 1.028 8 T CA -1.640 60.397 62.100 -0.104 0.000 0.995 8 T CB 1.531 70.357 68.868 -0.070 0.000 1.051 8 T HN 0.476 nan 8.240 nan 0.000 0.470 9 P HA -0.062 nan 4.420 nan 0.000 0.221 9 P C 0.899 178.160 177.300 -0.065 0.000 1.145 9 P CA 0.766 63.828 63.100 -0.064 0.000 0.795 9 P CB 0.135 31.807 31.700 -0.047 0.000 0.775 10 Q N 0.211 119.972 119.800 -0.064 0.000 2.292 10 Q HA -0.015 4.327 4.340 0.002 0.000 0.247 10 Q C 0.042 175.995 176.000 -0.077 0.000 0.911 10 Q CA 0.428 56.193 55.803 -0.064 0.000 0.948 10 Q CB -0.421 28.286 28.738 -0.052 0.000 1.093 10 Q HN 0.297 nan 8.270 nan 0.000 0.428 11 E N -0.070 120.074 120.200 -0.093 0.000 2.835 11 E HA 0.131 4.482 4.350 0.002 0.000 0.183 11 E C -0.643 175.869 176.600 -0.146 0.000 0.934 11 E CA 0.055 56.388 56.400 -0.111 0.000 1.324 11 E CB 0.802 30.445 29.700 -0.094 0.000 1.038 11 E HN 0.265 nan 8.360 nan 0.000 0.481 12 L N 1.984 123.127 121.223 -0.134 0.000 2.913 12 L HA 0.296 4.637 4.340 0.002 0.000 0.283 12 L C 0.533 177.324 176.870 -0.132 0.000 1.336 12 L CA -0.114 54.652 54.840 -0.124 0.000 0.815 12 L CB 0.385 42.459 42.059 0.026 0.000 1.188 12 L HN 0.073 nan 8.230 nan 0.000 0.551 13 E N -0.472 119.587 120.200 -0.235 0.000 2.702 13 E HA 0.166 4.517 4.350 0.002 0.000 0.225 13 E C 1.014 177.494 176.600 -0.200 0.000 0.942 13 E CA 0.378 56.687 56.400 -0.151 0.000 1.210 13 E CB 0.648 30.291 29.700 -0.095 0.000 1.143 13 E HN 0.235 nan 8.360 nan 0.000 0.544 14 A N 0.560 123.152 122.820 -0.379 0.000 2.235 14 A HA 0.075 4.396 4.320 0.002 0.000 0.208 14 A C 0.646 178.089 177.584 -0.234 0.000 1.172 14 A CA 0.242 52.097 52.037 -0.304 0.000 0.786 14 A CB -0.674 18.128 19.000 -0.331 0.000 0.804 14 A HN 0.149 nan 8.150 nan 0.000 0.479 15 Y N -1.221 119.067 120.300 -0.020 0.000 2.466 15 Y HA 0.363 4.914 4.550 0.002 0.000 0.272 15 Y C 1.818 177.700 175.900 -0.030 0.000 1.169 15 Y CA -0.266 57.822 58.100 -0.021 0.000 1.285 15 Y CB -0.128 38.316 38.460 -0.026 0.000 1.078 15 Y HN 0.403 nan 8.280 nan 0.000 0.523 16 G N 0.402 109.241 108.800 0.065 0.000 2.144 16 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 16 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 16 G C -0.070 174.836 174.900 0.010 0.000 0.988 16 G CA -0.229 44.885 45.100 0.022 0.000 0.659 16 G HN 0.249 nan 8.290 nan 0.000 0.522 17 I N 2.513 123.100 120.570 0.029 0.000 2.315 17 I HA 0.516 4.687 4.170 0.002 0.000 0.291 17 I C 0.789 176.900 176.117 -0.010 0.000 1.006 17 I CA -0.233 61.075 61.300 0.013 0.000 1.265 17 I CB 1.586 39.613 38.000 0.045 0.000 1.387 17 I HN 0.316 nan 8.210 nan 0.000 0.475 18 S N 3.283 118.972 115.700 -0.020 0.000 2.689 18 S HA 0.406 4.878 4.470 0.002 0.000 0.306 18 S C -0.100 174.484 174.600 -0.027 0.000 1.104 18 S CA -0.727 57.458 58.200 -0.026 0.000 0.973 18 S CB 1.864 65.048 63.200 -0.026 0.000 1.121 18 S HN 0.741 nan 8.310 nan 0.000 0.523 19 D N -0.359 120.024 120.400 -0.028 0.000 2.737 19 D HA -0.113 4.528 4.640 0.002 0.000 0.233 19 D C -0.730 175.551 176.300 -0.031 0.000 1.155 19 D CA 0.596 54.579 54.000 -0.028 0.000 0.667 19 D CB -1.274 39.511 40.800 -0.025 0.000 1.060 19 D HN 0.409 nan 8.370 nan 0.000 0.427 20 V N 0.403 120.296 119.914 -0.034 0.000 2.408 20 V HA 0.294 4.416 4.120 0.002 0.000 0.267 20 V C 1.807 177.876 176.094 -0.042 0.000 1.047 20 V CA 0.867 63.142 62.300 -0.041 0.000 0.937 20 V CB 0.905 32.705 31.823 -0.039 0.000 0.999 20 V HN 0.540 nan 8.190 nan 0.000 0.472 21 H N 2.373 121.416 119.070 -0.045 0.000 2.451 21 H HA 0.170 4.728 4.556 0.002 0.000 0.294 21 H C 0.645 175.944 175.328 -0.049 0.000 1.028 21 H CA 0.852 56.875 56.048 -0.041 0.000 1.349 21 H CB 0.188 29.929 29.762 -0.035 0.000 1.444 21 H HN 0.667 nan 8.280 nan 0.000 0.538 22 D N 0.052 120.411 120.400 -0.067 0.000 2.344 22 D HA 0.450 5.091 4.640 0.002 0.000 0.239 22 D C -0.921 175.313 176.300 -0.111 0.000 1.064 22 D CA -0.088 53.862 54.000 -0.083 0.000 0.829 22 D CB 2.177 42.918 40.800 -0.098 0.000 1.129 22 D HN 0.478 nan 8.370 nan 0.000 0.506 23 I N 1.875 122.394 120.570 -0.085 0.000 2.418 23 I HA 0.187 4.358 4.170 0.002 0.000 0.287 23 I C -0.330 175.757 176.117 -0.051 0.000 1.008 23 I CA -0.939 60.316 61.300 -0.074 0.000 1.104 23 I CB 2.248 40.231 38.000 -0.028 0.000 1.264 23 I HN -0.049 nan 8.210 nan 0.000 0.438 24 V N 7.092 126.949 119.914 -0.095 0.000 2.277 24 V HA 0.178 4.299 4.120 0.002 0.000 0.269 24 V C -0.584 175.576 176.094 0.110 0.000 1.036 24 V CA -0.619 61.673 62.300 -0.013 0.000 0.821 24 V CB 0.470 32.239 31.823 -0.090 0.000 1.052 24 V HN 0.456 nan 8.190 nan 0.000 0.462 25 Y N 4.692 124.989 120.300 -0.004 0.000 2.313 25 Y HA 0.287 4.838 4.550 0.002 0.000 0.332 25 Y C 1.088 176.981 175.900 -0.012 0.000 1.071 25 Y CA -0.508 57.589 58.100 -0.006 0.000 1.169 25 Y CB 0.456 38.903 38.460 -0.022 0.000 1.192 25 Y HN 0.829 nan 8.280 nan 0.000 0.487 26 N N 5.476 123.760 118.700 -0.693 0.000 2.688 26 N HA -0.143 4.598 4.740 0.002 0.000 0.258 26 N C -2.547 172.798 175.510 -0.275 0.000 1.016 26 N CA -0.151 52.540 53.050 -0.598 0.000 0.747 26 N CB -0.267 37.740 38.487 -0.799 0.000 0.895 26 N HN 0.432 nan 8.380 nan 0.000 0.543 27 P HA -0.007 nan 4.420 nan 0.000 0.265 27 P C 0.095 177.294 177.300 -0.169 0.000 1.187 27 P CA 0.176 63.233 63.100 -0.071 0.000 0.766 27 P CB 0.883 32.602 31.700 0.032 0.000 0.820 28 S N 2.392 118.025 115.700 -0.112 0.000 2.632 28 S HA 0.138 4.609 4.470 0.002 0.000 0.267 28 S C 0.996 175.518 174.600 -0.131 0.000 1.276 28 S CA -0.313 57.809 58.200 -0.129 0.000 0.998 28 S CB 0.188 63.370 63.200 -0.030 0.000 0.953 28 S HN 0.326 nan 8.310 nan 0.000 0.547 29 Y N 0.848 121.112 120.300 -0.061 0.000 2.274 29 Y HA -0.086 4.465 4.550 0.002 0.000 0.290 29 Y C 2.100 177.975 175.900 -0.042 0.000 1.145 29 Y CA 1.640 59.681 58.100 -0.098 0.000 1.203 29 Y CB -0.612 37.820 38.460 -0.046 0.000 0.984 29 Y HN 0.654 nan 8.280 nan 0.000 0.533 30 D N -0.326 120.154 120.400 0.133 0.000 2.117 30 D HA -0.168 4.473 4.640 0.002 0.000 0.198 30 D C 2.299 178.679 176.300 0.133 0.000 0.982 30 D CA 0.970 55.027 54.000 0.093 0.000 0.828 30 D CB -0.598 40.231 40.800 0.048 0.000 0.967 30 D HN 0.328 nan 8.370 nan 0.000 0.464 31 L N 0.225 121.505 121.223 0.095 0.000 2.056 31 L HA -0.093 4.249 4.340 0.002 0.000 0.207 31 L C 2.176 179.118 176.870 0.119 0.000 1.078 31 L CA 0.872 55.777 54.840 0.109 0.000 0.749 31 L CB -0.093 42.021 42.059 0.092 0.000 0.901 31 L HN -0.000 nan 8.230 nan 0.000 0.433 32 L N -1.353 119.906 121.223 0.061 0.000 2.083 32 L HA -0.271 4.070 4.340 0.002 0.000 0.209 32 L C 2.482 179.430 176.870 0.130 0.000 1.083 32 L CA 1.499 56.347 54.840 0.014 0.000 0.752 32 L CB -0.754 41.209 42.059 -0.160 0.000 0.899 32 L HN 0.336 nan 8.230 nan 0.000 0.433 33 Y N 1.357 121.683 120.300 0.043 0.000 2.114 33 Y HA -0.358 4.194 4.550 0.002 0.000 0.284 33 Y C 2.890 178.840 175.900 0.083 0.000 1.143 33 Y CA 2.220 60.368 58.100 0.081 0.000 1.135 33 Y CB -0.262 38.241 38.460 0.073 0.000 0.980 33 Y HN 0.319 nan 8.280 nan 0.000 0.499 34 Q N -0.688 119.267 119.800 0.258 0.000 2.167 34 Q HA -0.172 4.170 4.340 0.002 0.000 0.202 34 Q C 1.722 177.781 176.000 0.097 0.000 0.970 34 Q CA 1.579 57.475 55.803 0.156 0.000 0.855 34 Q CB -0.405 28.434 28.738 0.169 0.000 0.911 34 Q HN 0.471 nan 8.270 nan 0.000 0.438 35 E N 1.517 121.788 120.200 0.119 0.000 2.072 35 E HA -0.157 4.194 4.350 0.002 0.000 0.191 35 E C 1.804 178.469 176.600 0.108 0.000 0.985 35 E CA 1.270 57.750 56.400 0.134 0.000 0.801 35 E CB 0.052 29.850 29.700 0.163 0.000 0.750 35 E HN 0.600 nan 8.360 nan 0.000 0.452 36 E N 0.141 120.390 120.200 0.081 0.000 2.152 36 E HA -0.073 4.278 4.350 0.002 0.000 0.192 36 E C 1.345 177.947 176.600 0.003 0.000 0.983 36 E CA 0.456 56.904 56.400 0.080 0.000 0.818 36 E CB 0.220 29.974 29.700 0.090 0.000 0.758 36 E HN 0.063 nan 8.360 nan 0.000 0.467 37 L N 1.222 122.399 121.223 -0.075 0.000 2.653 37 L HA 0.111 4.452 4.340 0.002 0.000 0.231 37 L C 0.367 177.220 176.870 -0.028 0.000 1.153 37 L CA 0.254 55.035 54.840 -0.098 0.000 0.933 37 L CB -0.822 41.096 42.059 -0.233 0.000 1.175 37 L HN 0.047 nan 8.230 nan 0.000 0.473 38 D N 2.140 122.550 120.400 0.016 0.000 2.570 38 D HA -0.059 4.582 4.640 0.002 0.000 0.243 38 D C -1.365 174.949 176.300 0.025 0.000 1.171 38 D CA -0.918 53.103 54.000 0.036 0.000 0.879 38 D CB 1.487 42.325 40.800 0.062 0.000 1.143 38 D HN 0.035 nan 8.370 nan 0.000 0.511 39 P HA -0.150 nan 4.420 nan 0.000 0.217 39 P C 1.064 178.373 177.300 0.015 0.000 1.148 39 P CA 1.297 64.405 63.100 0.013 0.000 0.828 39 P CB 0.114 31.823 31.700 0.014 0.000 0.783 40 S N -2.074 113.641 115.700 0.024 0.000 2.575 40 S HA 0.070 4.541 4.470 0.002 0.000 0.215 40 S C 0.640 175.259 174.600 0.031 0.000 0.966 40 S CA -0.328 57.886 58.200 0.025 0.000 0.911 40 S CB -0.916 62.300 63.200 0.028 0.000 0.780 40 S HN 0.063 nan 8.310 nan 0.000 0.514 41 L N 3.408 124.654 121.223 0.039 0.000 2.367 41 L HA 0.425 4.766 4.340 0.002 0.000 0.275 41 L C 0.011 176.902 176.870 0.036 0.000 1.129 41 L CA 0.028 54.900 54.840 0.054 0.000 0.839 41 L CB 1.144 43.249 42.059 0.076 0.000 1.133 41 L HN 0.445 nan 8.230 nan 0.000 0.453 42 T N 1.100 115.676 114.554 0.037 0.000 2.901 42 T HA 0.871 5.223 4.350 0.002 0.000 0.293 42 T C 0.038 174.737 174.700 -0.001 0.000 1.084 42 T CA -0.020 62.081 62.100 0.001 0.000 1.008 42 T CB 1.905 70.767 68.868 -0.009 0.000 1.170 42 T HN 1.175 nan 8.240 nan 0.000 0.509 43 G N 0.438 109.182 108.800 -0.094 0.000 2.627 43 G HA2 -0.171 3.790 3.960 0.002 0.000 0.214 43 G HA3 -0.171 3.790 3.960 0.002 0.000 0.214 43 G C -0.071 174.686 174.900 -0.239 0.000 1.331 43 G CA 0.056 45.047 45.100 -0.182 0.000 0.891 43 G HN 0.860 nan 8.290 nan 0.000 0.539 44 Y N 0.991 121.231 120.300 -0.101 0.000 2.574 44 Y HA 0.084 4.636 4.550 0.002 0.000 0.294 44 Y C 2.783 178.827 175.900 0.239 0.000 1.142 44 Y CA 1.845 59.823 58.100 -0.204 0.000 1.314 44 Y CB 0.026 37.922 38.460 -0.939 0.000 0.991 44 Y HN 0.628 nan 8.280 nan 0.000 0.555 45 E N 0.142 120.636 120.200 0.490 0.000 2.285 45 E HA -0.078 4.274 4.350 0.002 0.000 0.194 45 E C 0.948 177.817 176.600 0.448 0.000 0.997 45 E CA -0.054 56.717 56.400 0.618 0.000 0.845 45 E CB 0.087 30.042 29.700 0.425 0.000 0.782 45 E HN 0.219 nan 8.360 nan 0.000 0.491 46 R N 1.158 121.798 120.500 0.233 0.000 2.442 46 R HA 0.184 4.525 4.340 0.002 0.000 0.291 46 R C -0.087 176.251 176.300 0.063 0.000 1.069 46 R CA 0.002 56.173 56.100 0.119 0.000 1.022 46 R CB 0.637 30.955 30.300 0.031 0.000 0.976 46 R HN -0.008 nan 8.270 nan 0.000 0.443 47 G N 1.998 110.822 108.800 0.040 0.000 2.509 47 G HA2 0.515 4.476 3.960 0.002 0.000 0.328 47 G HA3 0.515 4.476 3.960 0.002 0.000 0.328 47 G C -0.920 173.944 174.900 -0.062 0.000 1.194 47 G CA -0.572 44.508 45.100 -0.034 0.000 0.967 47 G HN 0.582 nan 8.290 nan 0.000 0.488 48 V N -1.357 118.507 119.914 -0.082 0.000 2.735 48 V HA 0.740 4.862 4.120 0.002 0.000 0.310 48 V C -0.660 175.385 176.094 -0.081 0.000 1.061 48 V CA -1.278 60.974 62.300 -0.080 0.000 0.913 48 V CB 1.537 33.313 31.823 -0.078 0.000 1.005 48 V HN 0.692 nan 8.190 nan 0.000 0.428 49 L N 4.885 126.063 121.223 -0.075 0.000 2.319 49 L HA 0.693 5.034 4.340 0.002 0.000 0.280 49 L C 0.759 177.611 176.870 -0.029 0.000 1.099 49 L CA 0.894 55.705 54.840 -0.049 0.000 0.828 49 L CB 1.223 43.261 42.059 -0.036 0.000 1.150 49 L HN 1.158 nan 8.230 nan 0.000 0.442 50 T N 0.810 115.352 114.554 -0.020 0.000 2.902 50 T HA 0.238 4.590 4.350 0.002 0.000 0.280 50 T C 1.142 175.841 174.700 -0.002 0.000 0.992 50 T CA -0.246 61.836 62.100 -0.030 0.000 1.015 50 T CB 0.696 69.533 68.868 -0.052 0.000 1.044 50 T HN 0.689 nan 8.240 nan 0.000 0.520 51 N N 0.915 119.612 118.700 -0.005 0.000 2.573 51 N HA -0.079 4.662 4.740 0.002 0.000 0.187 51 N C 1.280 176.805 175.510 0.026 0.000 1.107 51 N CA 0.637 53.696 53.050 0.015 0.000 0.918 51 N CB -0.522 37.974 38.487 0.016 0.000 0.966 51 N HN 0.713 nan 8.380 nan 0.000 0.448 52 L N -0.903 120.332 121.223 0.020 0.000 2.591 52 L HA 0.232 4.573 4.340 0.002 0.000 0.228 52 L C 1.532 178.413 176.870 0.018 0.000 1.133 52 L CA 0.499 55.348 54.840 0.014 0.000 0.880 52 L CB -0.280 41.769 42.059 -0.016 0.000 1.033 52 L HN 0.393 nan 8.230 nan 0.000 0.450 53 G N 0.009 108.835 108.800 0.043 0.000 2.217 53 G HA2 -0.272 3.689 3.960 0.002 0.000 0.246 53 G HA3 -0.272 3.689 3.960 0.002 0.000 0.246 53 G C 0.373 175.350 174.900 0.128 0.000 0.990 53 G CA 0.028 45.176 45.100 0.081 0.000 0.627 53 G HN 0.483 nan 8.290 nan 0.000 0.522 54 A N 0.088 122.958 122.820 0.083 0.000 2.304 54 A HA 0.787 5.109 4.320 0.002 0.000 0.301 54 A C 0.460 178.085 177.584 0.067 0.000 1.132 54 A CA 0.042 52.138 52.037 0.098 0.000 0.819 54 A CB 1.411 20.445 19.000 0.057 0.000 1.094 54 A HN 1.096 nan 8.150 nan 0.000 0.492 55 V N 1.163 121.126 119.914 0.081 0.000 2.649 55 V HA 0.532 4.653 4.120 0.002 0.000 0.292 55 V C 0.730 176.801 176.094 -0.039 0.000 1.055 55 V CA 0.268 62.571 62.300 0.006 0.000 1.023 55 V CB 1.155 32.992 31.823 0.023 0.000 0.992 55 V HN 1.128 nan 8.190 nan 0.000 0.480 56 A N 4.612 127.384 122.820 -0.081 0.000 2.355 56 A HA 0.896 5.218 4.320 0.002 0.000 0.317 56 A C -0.573 176.905 177.584 -0.177 0.000 1.094 56 A CA -0.485 51.478 52.037 -0.123 0.000 0.764 56 A CB 1.767 20.698 19.000 -0.115 0.000 1.230 56 A HN 1.257 nan 8.150 nan 0.000 0.448 57 V N -0.974 118.773 119.914 -0.278 0.000 3.126 57 V HA 0.781 4.902 4.120 0.002 0.000 0.314 57 V C -1.039 174.850 176.094 -0.342 0.000 1.138 57 V CA -0.884 61.174 62.300 -0.404 0.000 1.034 57 V CB 2.088 33.358 31.823 -0.922 0.000 1.075 57 V HN 0.772 nan 8.190 nan 0.000 0.442 58 D N 1.264 121.513 120.400 -0.251 0.000 2.381 58 D HA 0.357 4.998 4.640 0.002 0.000 0.235 58 D C 0.966 177.249 176.300 -0.027 0.000 1.068 58 D CA 0.330 54.284 54.000 -0.076 0.000 0.832 58 D CB 2.102 42.932 40.800 0.050 0.000 1.101 58 D HN 0.971 nan 8.370 nan 0.000 0.515 59 T N 0.877 115.406 114.554 -0.041 0.000 3.194 59 T HA 0.394 4.745 4.350 0.002 0.000 0.251 59 T C 1.148 175.810 174.700 -0.063 0.000 1.132 59 T CA 0.497 62.667 62.100 0.117 0.000 1.028 59 T CB -0.229 68.804 68.868 0.275 0.000 0.976 59 T HN 0.660 nan 8.240 nan 0.000 0.535 60 G N 1.967 110.583 108.800 -0.307 0.000 2.512 60 G HA2 -0.250 3.711 3.960 0.002 0.000 0.240 60 G HA3 -0.250 3.711 3.960 0.002 0.000 0.240 60 G C 0.503 175.214 174.900 -0.315 0.000 1.246 60 G CA -0.239 44.439 45.100 -0.703 0.000 0.919 60 G HN 0.246 nan 8.290 nan 0.000 0.577 61 I N 0.277 120.646 120.570 -0.334 0.000 2.163 61 I HA -0.006 4.165 4.170 0.002 0.000 0.243 61 I C 1.649 177.544 176.117 -0.371 0.000 1.085 61 I CA 1.491 62.594 61.300 -0.329 0.000 1.347 61 I CB -1.162 36.590 38.000 -0.414 0.000 1.044 61 I HN 0.228 nan 8.210 nan 0.000 0.408 62 F N 0.550 120.454 119.950 -0.077 0.000 2.421 62 F HA 0.171 4.699 4.527 0.002 0.000 0.358 62 F C 1.425 177.187 175.800 -0.063 0.000 1.115 62 F CA 0.017 57.980 58.000 -0.061 0.000 1.160 62 F CB 0.979 39.980 39.000 0.001 0.000 1.123 62 F HN -0.237 nan 8.300 nan 0.000 0.508 63 T N 1.643 116.177 114.554 -0.034 0.000 3.132 63 T HA 0.510 4.861 4.350 0.002 0.000 0.274 63 T C 0.208 174.658 174.700 -0.417 0.000 1.011 63 T CA 0.219 62.273 62.100 -0.076 0.000 0.899 63 T CB -0.634 68.211 68.868 -0.039 0.000 1.089 63 T HN 0.825 nan 8.240 nan 0.000 0.543 64 G N 0.253 108.598 108.800 -0.758 0.000 2.600 64 G HA2 0.540 4.501 3.960 0.002 0.000 0.293 64 G HA3 0.540 4.501 3.960 0.002 0.000 0.293 64 G C -1.401 173.056 174.900 -0.739 0.000 1.408 64 G CA -1.035 43.481 45.100 -0.973 0.000 0.782 64 G HN 0.278 nan 8.290 nan 0.000 0.482 65 R N -0.490 119.862 120.500 -0.246 0.000 2.738 65 R HA 0.449 4.791 4.340 0.002 0.000 0.268 65 R C -0.077 176.268 176.300 0.074 0.000 1.062 65 R CA 0.094 56.244 56.100 0.083 0.000 1.158 65 R CB 0.987 31.439 30.300 0.254 0.000 1.046 65 R HN 0.322 nan 8.270 nan 0.000 0.493 66 S N 2.268 118.013 115.700 0.075 0.000 2.269 66 S HA 0.227 4.698 4.470 0.002 0.000 0.194 66 S C -1.579 173.054 174.600 0.054 0.000 1.547 66 S CA -1.761 56.484 58.200 0.075 0.000 1.186 66 S CB 0.686 63.878 63.200 -0.012 0.000 1.069 66 S HN 0.464 nan 8.310 nan 0.000 0.473 67 P HA -0.156 nan 4.420 nan 0.000 0.216 67 P C 0.892 178.171 177.300 -0.035 0.000 1.150 67 P CA 1.128 64.235 63.100 0.012 0.000 0.837 67 P CB 0.151 31.843 31.700 -0.014 0.000 0.786 68 K N -0.473 119.917 120.400 -0.015 0.000 2.360 68 K HA -0.085 4.236 4.320 0.002 0.000 0.201 68 K C 0.937 177.508 176.600 -0.050 0.000 1.046 68 K CA 0.947 57.215 56.287 -0.032 0.000 0.945 68 K CB -0.249 32.261 32.500 0.016 0.000 0.750 68 K HN 0.207 nan 8.250 nan 0.000 0.464 69 D N 0.765 121.161 120.400 -0.007 0.000 2.368 69 D HA -0.007 4.634 4.640 0.002 0.000 0.218 69 D C -0.123 176.214 176.300 0.063 0.000 1.112 69 D CA 0.200 54.257 54.000 0.095 0.000 0.834 69 D CB 0.379 41.234 40.800 0.093 0.000 0.953 69 D HN 0.081 nan 8.370 nan 0.000 0.505 70 K N 0.913 121.229 120.400 -0.140 0.000 2.227 70 K HA 0.256 4.577 4.320 0.002 0.000 0.280 70 K C -1.314 175.115 176.600 -0.285 0.000 1.041 70 K CA -0.231 56.052 56.287 -0.006 0.000 0.905 70 K CB 0.596 33.152 32.500 0.093 0.000 1.068 70 K HN -0.222 nan 8.250 nan 0.000 0.470 71 Y N 3.123 123.609 120.300 0.311 0.000 2.524 71 Y HA 0.445 4.996 4.550 0.002 0.000 0.347 71 Y C -0.733 175.369 175.900 0.336 0.000 1.005 71 Y CA -1.062 57.202 58.100 0.273 0.000 1.025 71 Y CB 1.609 40.206 38.460 0.228 0.000 1.275 71 Y HN 0.361 nan 8.280 nan 0.000 0.460 72 I N 2.090 122.883 120.570 0.372 0.000 2.466 72 I HA 0.354 4.525 4.170 0.002 0.000 0.289 72 I C -0.715 175.527 176.117 0.208 0.000 1.026 72 I CA -0.762 60.638 61.300 0.167 0.000 1.078 72 I CB 1.776 39.550 38.000 -0.377 0.000 1.249 72 I HN 0.264 nan 8.210 nan 0.000 0.429 73 V N 5.991 125.949 119.914 0.074 0.000 2.529 73 V HA 0.124 4.246 4.120 0.002 0.000 0.292 73 V C 0.667 176.795 176.094 0.056 0.000 1.028 73 V CA -0.233 62.073 62.300 0.011 0.000 1.074 73 V CB 0.351 32.056 31.823 -0.197 0.000 0.958 73 V HN 0.641 nan 8.190 nan 0.000 0.481 74 R N 4.198 124.668 120.500 -0.051 0.000 2.204 74 R HA 0.427 4.768 4.340 0.002 0.000 0.341 74 R C -0.645 175.589 176.300 -0.112 0.000 1.035 74 R CA -0.319 55.663 56.100 -0.198 0.000 0.887 74 R CB 0.314 30.177 30.300 -0.727 0.000 1.114 74 R HN 0.981 nan 8.270 nan 0.000 0.473 75 D N 1.078 121.469 120.400 -0.016 0.000 2.837 75 D HA 0.166 4.808 4.640 0.002 0.000 0.294 75 D C -0.308 176.013 176.300 0.036 0.000 1.158 75 D CA -0.696 53.293 54.000 -0.018 0.000 1.073 75 D CB 0.300 41.076 40.800 -0.040 0.000 1.419 75 D HN 0.167 nan 8.370 nan 0.000 0.584 76 D N -1.254 119.165 120.400 0.032 0.000 2.363 76 D HA 0.040 4.682 4.640 0.002 0.000 0.226 76 D C 1.085 177.443 176.300 0.097 0.000 1.020 76 D CA 0.786 54.823 54.000 0.062 0.000 0.892 76 D CB -0.054 40.770 40.800 0.041 0.000 0.900 76 D HN 0.354 nan 8.370 nan 0.000 0.531 77 T N -1.197 113.415 114.554 0.097 0.000 3.009 77 T HA -0.046 4.305 4.350 0.002 0.000 0.258 77 T C 1.926 176.755 174.700 0.214 0.000 1.063 77 T CA 1.464 63.641 62.100 0.129 0.000 1.139 77 T CB 0.194 69.111 68.868 0.082 0.000 0.890 77 T HN 0.296 nan 8.240 nan 0.000 0.471 78 T N -0.860 113.835 114.554 0.234 0.000 2.985 78 T HA 0.282 4.634 4.350 0.002 0.000 0.254 78 T C 1.701 176.756 174.700 0.593 0.000 1.021 78 T CA -0.284 62.044 62.100 0.379 0.000 0.957 78 T CB 0.188 69.208 68.868 0.253 0.000 1.047 78 T HN 0.113 nan 8.240 nan 0.000 0.511 79 R N 1.839 122.598 120.500 0.431 0.000 2.143 79 R HA -0.166 4.175 4.340 0.002 0.000 0.239 79 R C 0.849 177.451 176.300 0.503 0.000 1.126 79 R CA 2.478 58.814 56.100 0.394 0.000 0.927 79 R CB -0.371 30.021 30.300 0.153 0.000 0.860 79 R HN 0.356 nan 8.270 nan 0.000 0.433 80 D N -1.432 119.175 120.400 0.345 0.000 2.342 80 D HA 0.007 4.648 4.640 0.002 0.000 0.221 80 D C 1.015 177.482 176.300 0.277 0.000 1.101 80 D CA 0.856 55.028 54.000 0.288 0.000 0.837 80 D CB 0.998 41.905 40.800 0.178 0.000 0.938 80 D HN 0.502 nan 8.370 nan 0.000 0.508 81 T N -3.132 111.630 114.554 0.347 0.000 2.987 81 T HA 0.136 4.487 4.350 0.002 0.000 0.248 81 T C 0.667 175.524 174.700 0.261 0.000 0.997 81 T CA -0.367 61.902 62.100 0.282 0.000 1.013 81 T CB -0.023 69.055 68.868 0.349 0.000 1.077 81 T HN -0.137 nan 8.240 nan 0.000 0.483 82 F N 1.676 121.663 119.950 0.063 0.000 2.418 82 F HA 0.438 4.966 4.527 0.002 0.000 0.341 82 F C -0.003 175.570 175.800 -0.379 0.000 1.120 82 F CA -1.345 56.452 58.000 -0.338 0.000 1.232 82 F CB 0.663 38.993 39.000 -1.118 0.000 1.175 82 F HN 0.252 nan 8.300 nan 0.000 0.569 83 W N 7.260 128.355 121.300 -0.341 0.000 2.365 83 W HA 0.269 4.930 4.660 0.002 0.000 0.371 83 W C -1.365 175.096 176.519 -0.097 0.000 1.006 83 W CA -1.781 55.485 57.345 -0.131 0.000 1.528 83 W CB -0.445 28.954 29.460 -0.100 0.000 1.497 83 W HN 0.380 nan 8.180 nan 0.000 0.367 84 W N 4.223 125.643 121.300 0.199 0.000 2.218 84 W HA 0.378 5.039 4.660 0.002 0.000 0.326 84 W C 1.436 177.841 176.519 -0.190 0.000 1.276 84 W CA -0.015 57.346 57.345 0.026 0.000 1.210 84 W CB 0.585 30.091 29.460 0.076 0.000 1.143 84 W HN 0.511 nan 8.180 nan 0.000 0.563 85 A N 1.744 124.606 122.820 0.070 0.000 2.015 85 A HA -0.214 4.108 4.320 0.002 0.000 0.219 85 A C 1.555 179.132 177.584 -0.011 0.000 1.163 85 A CA 1.837 53.816 52.037 -0.096 0.000 0.646 85 A CB -0.541 18.418 19.000 -0.067 0.000 0.806 85 A HN 0.709 nan 8.150 nan 0.000 0.448 86 D N -1.666 118.785 120.400 0.085 0.000 2.342 86 D HA 0.042 4.683 4.640 0.002 0.000 0.221 86 D C 0.527 176.872 176.300 0.074 0.000 1.101 86 D CA 0.161 54.194 54.000 0.056 0.000 0.837 86 D CB 0.017 40.838 40.800 0.036 0.000 0.938 86 D HN 0.068 nan 8.370 nan 0.000 0.508 87 K N 0.588 121.064 120.400 0.127 0.000 2.570 87 K HA 0.264 4.586 4.320 0.002 0.000 0.210 87 K C 1.254 177.934 176.600 0.134 0.000 1.048 87 K CA 0.052 56.430 56.287 0.151 0.000 1.167 87 K CB 0.089 32.745 32.500 0.260 0.000 0.892 87 K HN 0.264 nan 8.250 nan 0.000 0.480 88 G N 1.997 110.847 108.800 0.084 0.000 2.256 88 G HA2 -0.364 3.598 3.960 0.002 0.000 0.279 88 G HA3 -0.364 3.598 3.960 0.002 0.000 0.279 88 G C 0.566 175.536 174.900 0.116 0.000 0.998 88 G CA 0.881 46.023 45.100 0.071 0.000 0.720 88 G HN 0.418 nan 8.290 nan 0.000 0.521 89 K N 0.497 121.027 120.400 0.216 0.000 2.665 89 K HA 0.450 4.771 4.320 0.002 0.000 0.214 89 K C 1.134 178.005 176.600 0.452 0.000 1.032 89 K CA 0.349 56.859 56.287 0.371 0.000 1.198 89 K CB -0.130 32.724 32.500 0.589 0.000 0.941 89 K HN 1.234 nan 8.250 nan 0.000 0.491 90 G N 1.679 110.604 108.800 0.207 0.000 2.576 90 G HA2 -0.186 3.776 3.960 0.002 0.000 0.686 90 G HA3 -0.186 3.776 3.960 0.002 0.000 0.686 90 G C -1.366 173.537 174.900 0.005 0.000 1.242 90 G CA -1.077 44.113 45.100 0.150 0.000 0.819 90 G HN 0.184 nan 8.290 nan 0.000 0.655 91 K N 0.639 121.009 120.400 -0.050 0.000 2.322 91 K HA 0.513 4.834 4.320 0.002 0.000 0.283 91 K C 0.559 176.976 176.600 -0.306 0.000 1.042 91 K CA 0.282 56.478 56.287 -0.152 0.000 0.958 91 K CB 0.205 32.656 32.500 -0.081 0.000 0.984 91 K HN 1.016 nan 8.250 nan 0.000 0.473 92 N N 1.143 119.576 118.700 -0.446 0.000 3.020 92 N HA 0.145 4.887 4.740 0.002 0.000 0.248 92 N C -1.138 174.163 175.510 -0.348 0.000 1.480 92 N CA -0.786 51.931 53.050 -0.555 0.000 0.874 92 N CB 0.930 38.631 38.487 -1.311 0.000 1.433 92 N HN 0.305 nan 8.380 nan 0.000 0.530 93 D N -0.912 119.326 120.400 -0.270 0.000 2.328 93 D HA 0.069 4.711 4.640 0.002 0.000 0.221 93 D C -0.441 175.774 176.300 -0.142 0.000 1.072 93 D CA 0.197 54.091 54.000 -0.178 0.000 0.850 93 D CB -0.330 40.392 40.800 -0.130 0.000 0.922 93 D HN 0.392 nan 8.370 nan 0.000 0.516 94 N N 1.972 120.585 118.700 -0.146 0.000 2.895 94 N HA 0.036 4.777 4.740 0.002 0.000 0.277 94 N C -0.090 175.481 175.510 0.101 0.000 1.185 94 N CA 0.232 53.268 53.050 -0.025 0.000 1.106 94 N CB 0.276 38.761 38.487 -0.003 0.000 1.422 94 N HN 0.132 nan 8.380 nan 0.000 0.521 95 K N 2.117 122.552 120.400 0.059 0.000 2.276 95 K HA 0.205 4.526 4.320 0.002 0.000 0.283 95 K C -2.134 174.691 176.600 0.375 0.000 1.044 95 K CA -1.420 54.962 56.287 0.160 0.000 0.944 95 K CB 0.768 33.250 32.500 -0.031 0.000 1.012 95 K HN 0.230 nan 8.250 nan 0.000 0.472 96 P HA 0.014 nan 4.420 nan 0.000 0.271 96 P C -1.062 176.336 177.300 0.163 0.000 1.216 96 P CA -0.311 62.864 63.100 0.126 0.000 0.771 96 P CB 0.754 32.304 31.700 -0.250 0.000 0.864 97 L N 3.343 124.646 121.223 0.133 0.000 2.365 97 L HA 0.425 4.766 4.340 0.002 0.000 0.273 97 L C 0.109 176.992 176.870 0.021 0.000 1.000 97 L CA -0.444 54.452 54.840 0.093 0.000 0.819 97 L CB 1.947 44.114 42.059 0.181 0.000 1.284 97 L HN 0.441 nan 8.230 nan 0.000 0.418 98 S N 3.544 119.244 115.700 -0.000 0.000 2.592 98 S HA 0.439 4.911 4.470 0.002 0.000 0.271 98 S C -2.045 172.583 174.600 0.046 0.000 1.326 98 S CA -0.796 57.398 58.200 -0.009 0.000 1.024 98 S CB 0.915 64.101 63.200 -0.023 0.000 0.921 98 S HN 0.626 nan 8.310 nan 0.000 0.527 99 P HA -0.049 nan 4.420 nan 0.000 0.218 99 P C 1.000 178.382 177.300 0.138 0.000 1.149 99 P CA 1.054 64.197 63.100 0.071 0.000 0.817 99 P CB 0.061 31.768 31.700 0.012 0.000 0.785 100 E N -1.110 119.131 120.200 0.068 0.000 2.051 100 E HA -0.124 4.228 4.350 0.002 0.000 0.192 100 E C 2.016 178.649 176.600 0.056 0.000 0.991 100 E CA 1.627 58.057 56.400 0.051 0.000 0.799 100 E CB -1.538 28.165 29.700 0.005 0.000 0.748 100 E HN 0.176 nan 8.360 nan 0.000 0.449 101 T N 0.843 115.419 114.554 0.038 0.000 2.821 101 T HA -0.157 4.194 4.350 0.002 0.000 0.267 101 T C 1.301 176.022 174.700 0.036 0.000 1.046 101 T CA 1.082 63.188 62.100 0.010 0.000 1.139 101 T CB -0.358 68.482 68.868 -0.046 0.000 0.871 101 T HN 0.413 nan 8.240 nan 0.000 0.454 102 W N 2.086 123.341 121.300 -0.075 0.000 2.338 102 W HA -0.175 4.486 4.660 0.002 0.000 0.304 102 W C 1.677 178.149 176.519 -0.078 0.000 1.212 102 W CA 1.059 58.354 57.345 -0.083 0.000 1.264 102 W CB -0.331 29.100 29.460 -0.048 0.000 1.142 102 W HN 0.203 nan 8.180 nan 0.000 0.512 103 Q N -0.127 119.684 119.800 0.019 0.000 2.084 103 Q HA -0.257 4.085 4.340 0.002 0.000 0.202 103 Q C 2.049 177.941 176.000 -0.180 0.000 0.978 103 Q CA 2.271 58.022 55.803 -0.086 0.000 0.844 103 Q CB -1.196 27.576 28.738 0.056 0.000 0.898 103 Q HN 0.596 nan 8.270 nan 0.000 0.426 104 H N 0.651 119.598 119.070 -0.204 0.000 2.319 104 H HA -0.048 4.509 4.556 0.002 0.000 0.299 104 H C 2.010 177.141 175.328 -0.328 0.000 1.092 104 H CA 1.628 57.547 56.048 -0.216 0.000 1.302 104 H CB -0.245 29.410 29.762 -0.179 0.000 1.373 104 H HN 0.114 nan 8.280 nan 0.000 0.497 105 L N 0.109 120.998 121.223 -0.557 0.000 2.046 105 L HA -0.161 4.181 4.340 0.002 0.000 0.208 105 L C 2.703 179.174 176.870 -0.665 0.000 1.077 105 L CA 1.765 56.109 54.840 -0.827 0.000 0.747 105 L CB -0.478 41.005 42.059 -0.959 0.000 0.896 105 L HN 0.292 nan 8.230 nan 0.000 0.432 106 K N 0.383 120.343 120.400 -0.732 0.000 2.097 106 K HA -0.143 4.178 4.320 0.002 0.000 0.206 106 K C 2.072 178.465 176.600 -0.346 0.000 1.049 106 K CA 1.326 57.256 56.287 -0.594 0.000 0.933 106 K CB -0.258 31.849 32.500 -0.656 0.000 0.717 106 K HN 0.328 nan 8.250 nan 0.000 0.442 107 G N 1.433 110.036 108.800 -0.329 0.000 2.421 107 G HA2 -0.236 3.726 3.960 0.002 0.000 0.216 107 G HA3 -0.236 3.726 3.960 0.002 0.000 0.216 107 G C 1.482 176.249 174.900 -0.222 0.000 1.171 107 G CA 0.779 45.740 45.100 -0.230 0.000 0.775 107 G HN 0.204 nan 8.290 nan 0.000 0.543 108 L N 0.150 121.189 121.223 -0.306 0.000 1.989 108 L HA -0.121 4.221 4.340 0.002 0.000 0.211 108 L C 3.033 179.844 176.870 -0.098 0.000 1.071 108 L CA 0.792 55.514 54.840 -0.197 0.000 0.749 108 L CB -0.643 41.296 42.059 -0.199 0.000 0.890 108 L HN 0.108 nan 8.230 nan 0.000 0.431 109 V N -0.202 119.658 119.914 -0.091 0.000 2.307 109 V HA -0.262 3.860 4.120 0.002 0.000 0.245 109 V C 2.736 178.774 176.094 -0.093 0.000 1.045 109 V CA 2.312 64.567 62.300 -0.075 0.000 1.024 109 V CB -1.109 30.666 31.823 -0.079 0.000 0.651 109 V HN 0.676 nan 8.190 nan 0.000 0.449 110 T N -1.180 113.311 114.554 -0.106 0.000 2.867 110 T HA -0.200 4.152 4.350 0.002 0.000 0.268 110 T C 1.958 176.621 174.700 -0.062 0.000 1.057 110 T CA 1.235 63.290 62.100 -0.074 0.000 1.136 110 T CB -0.343 68.486 68.868 -0.066 0.000 0.874 110 T HN 0.410 nan 8.240 nan 0.000 0.466 111 R N 0.634 121.092 120.500 -0.070 0.000 2.090 111 R HA 0.011 4.352 4.340 0.002 0.000 0.228 111 R C 2.741 179.012 176.300 -0.049 0.000 1.110 111 R CA 1.316 57.383 56.100 -0.055 0.000 0.973 111 R CB -0.331 29.936 30.300 -0.056 0.000 0.869 111 R HN 0.375 nan 8.270 nan 0.000 0.440 112 Q N 1.141 120.907 119.800 -0.057 0.000 2.124 112 Q HA -0.067 4.275 4.340 0.002 0.000 0.202 112 Q C 1.662 177.624 176.000 -0.063 0.000 0.977 112 Q CA 1.510 57.278 55.803 -0.057 0.000 0.850 112 Q CB -0.035 28.660 28.738 -0.071 0.000 0.901 112 Q HN 0.344 nan 8.270 nan 0.000 0.429 113 L N -0.258 120.926 121.223 -0.066 0.000 2.509 113 L HA 0.182 4.523 4.340 0.002 0.000 0.222 113 L C 0.512 177.354 176.870 -0.047 0.000 1.123 113 L CA -0.210 54.593 54.840 -0.062 0.000 0.856 113 L CB 0.040 42.062 42.059 -0.061 0.000 0.985 113 L HN -0.059 nan 8.230 nan 0.000 0.456 114 S N 0.058 115.733 115.700 -0.041 0.000 2.564 114 S HA 0.359 4.831 4.470 0.002 0.000 0.278 114 S C 1.162 175.742 174.600 -0.034 0.000 1.333 114 S CA 0.357 58.537 58.200 -0.034 0.000 1.048 114 S CB 1.141 64.322 63.200 -0.031 0.000 0.900 114 S HN 0.536 nan 8.310 nan 0.000 0.505 115 G N 1.800 110.581 108.800 -0.033 0.000 2.155 115 G HA2 -0.212 3.750 3.960 0.002 0.000 0.257 115 G HA3 -0.212 3.750 3.960 0.002 0.000 0.257 115 G C -0.073 174.806 174.900 -0.036 0.000 0.983 115 G CA 0.189 45.270 45.100 -0.031 0.000 0.676 115 G HN 0.491 nan 8.290 nan 0.000 0.528 116 K N -0.468 119.904 120.400 -0.047 0.000 2.238 116 K HA 0.550 4.871 4.320 0.002 0.000 0.239 116 K C 0.164 176.711 176.600 -0.088 0.000 0.987 116 K CA -1.145 55.107 56.287 -0.059 0.000 0.857 116 K CB 1.229 33.692 32.500 -0.060 0.000 1.154 116 K HN 0.168 nan 8.250 nan 0.000 0.439 117 R N 2.380 122.811 120.500 -0.116 0.000 2.298 117 R HA 0.310 4.651 4.340 0.002 0.000 0.310 117 R C -0.838 175.291 176.300 -0.284 0.000 1.068 117 R CA -0.085 55.899 56.100 -0.194 0.000 0.957 117 R CB -0.267 29.907 30.300 -0.210 0.000 1.003 117 R HN 0.545 nan 8.270 nan 0.000 0.454 118 L N 4.836 125.879 121.223 -0.300 0.000 2.333 118 L HA 0.531 4.873 4.340 0.002 0.000 0.269 118 L C -0.613 176.018 176.870 -0.398 0.000 1.010 118 L CA -0.998 53.674 54.840 -0.280 0.000 0.818 118 L CB 1.656 43.655 42.059 -0.101 0.000 1.306 118 L HN 0.463 nan 8.230 nan 0.000 0.430 119 F N 1.080 121.020 119.950 -0.016 0.000 2.420 119 F HA 0.547 5.075 4.527 0.002 0.000 0.342 119 F C -0.020 175.785 175.800 0.008 0.000 1.113 119 F CA -0.787 57.206 58.000 -0.011 0.000 1.059 119 F CB 1.869 40.847 39.000 -0.037 0.000 1.128 119 F HN -0.050 nan 8.300 nan 0.000 0.475 120 V N 4.222 124.252 119.914 0.193 0.000 2.483 120 V HA 0.470 4.591 4.120 0.002 0.000 0.297 120 V C -0.789 175.349 176.094 0.072 0.000 1.027 120 V CA -0.775 61.630 62.300 0.174 0.000 0.855 120 V CB 1.809 33.794 31.823 0.269 0.000 0.995 120 V HN 0.496 nan 8.190 nan 0.000 0.424 121 V N 3.766 123.711 119.914 0.052 0.000 2.376 121 V HA 0.466 4.588 4.120 0.002 0.000 0.287 121 V C -0.703 175.361 176.094 -0.049 0.000 1.015 121 V CA -0.655 61.600 62.300 -0.075 0.000 0.834 121 V CB 1.770 33.560 31.823 -0.056 0.000 1.001 121 V HN 0.775 nan 8.190 nan 0.000 0.428 122 D N 4.030 124.231 120.400 -0.333 0.000 2.232 122 D HA 0.793 5.435 4.640 0.002 0.000 0.242 122 D C 0.068 176.029 176.300 -0.565 0.000 1.093 122 D CA 0.334 53.940 54.000 -0.656 0.000 0.845 122 D CB 2.151 42.106 40.800 -1.407 0.000 1.124 122 D HN 0.795 nan 8.370 nan 0.000 0.467 123 A N 1.681 124.351 122.820 -0.249 0.000 2.588 123 A HA 0.719 5.040 4.320 0.002 0.000 0.290 123 A C -1.605 176.031 177.584 0.086 0.000 1.136 123 A CA -0.706 51.277 52.037 -0.090 0.000 0.681 123 A CB 0.956 20.040 19.000 0.140 0.000 1.282 123 A HN 0.301 nan 8.150 nan 0.000 0.421 124 F N -0.505 119.678 119.950 0.388 0.000 2.492 124 F HA 0.609 5.137 4.527 0.002 0.000 0.327 124 F C 0.393 176.442 175.800 0.415 0.000 1.079 124 F CA -1.087 57.123 58.000 0.350 0.000 0.967 124 F CB 1.916 41.077 39.000 0.268 0.000 1.169 124 F HN 0.574 nan 8.300 nan 0.000 0.472 125 C N 2.771 122.408 119.300 0.562 0.000 2.294 125 C HA 0.834 5.296 4.460 0.002 0.000 0.319 125 C C -0.095 175.042 174.990 0.245 0.000 1.164 125 C CA -0.031 59.273 59.018 0.476 0.000 1.497 125 C CB -0.855 27.154 27.740 0.449 0.000 2.061 125 C HN 1.168 nan 8.230 nan 0.000 0.438 126 G N 4.472 113.445 108.800 0.289 0.000 3.326 126 G HA2 0.371 4.332 3.960 0.002 0.000 0.681 126 G HA3 0.371 4.332 3.960 0.002 0.000 0.681 126 G C 0.227 175.289 174.900 0.271 0.000 1.255 126 G CA -0.194 45.095 45.100 0.316 0.000 0.976 126 G HN 1.623 nan 8.290 nan 0.000 0.563 127 A N 1.974 125.017 122.820 0.371 0.000 2.119 127 A HA 0.185 4.506 4.320 0.002 0.000 0.217 127 A C 1.116 178.689 177.584 -0.018 0.000 1.153 127 A CA 1.089 53.240 52.037 0.191 0.000 0.692 127 A CB -0.079 19.077 19.000 0.261 0.000 0.799 127 A HN 0.618 nan 8.150 nan 0.000 0.458 128 N N -0.218 118.368 118.700 -0.191 0.000 2.426 128 N HA 0.302 5.044 4.740 0.002 0.000 0.275 128 N C -2.284 173.071 175.510 -0.258 0.000 1.019 128 N CA -1.815 51.046 53.050 -0.315 0.000 0.941 128 N CB 1.450 39.571 38.487 -0.610 0.000 1.123 128 N HN -0.085 nan 8.380 nan 0.000 0.486 129 P HA -0.148 nan 4.420 nan 0.000 0.216 129 P C 0.874 178.070 177.300 -0.173 0.000 1.150 129 P CA 1.163 64.121 63.100 -0.237 0.000 0.837 129 P CB 0.278 31.867 31.700 -0.186 0.000 0.786 130 D N -1.204 119.106 120.400 -0.150 0.000 2.310 130 D HA -0.100 4.542 4.640 0.002 0.000 0.212 130 D C 1.151 177.398 176.300 -0.088 0.000 0.965 130 D CA 1.820 55.757 54.000 -0.105 0.000 0.879 130 D CB -0.966 39.781 40.800 -0.089 0.000 0.921 130 D HN 0.256 nan 8.370 nan 0.000 0.510 131 T N -3.117 111.367 114.554 -0.117 0.000 3.058 131 T HA 0.132 4.484 4.350 0.002 0.000 0.278 131 T C 0.931 175.614 174.700 -0.029 0.000 0.974 131 T CA -0.765 61.304 62.100 -0.051 0.000 0.893 131 T CB 0.274 69.138 68.868 -0.007 0.000 1.138 131 T HN 0.257 nan 8.240 nan 0.000 0.529 132 R N 1.233 121.693 120.500 -0.067 0.000 2.679 132 R HA 0.597 4.938 4.340 0.002 0.000 0.269 132 R C -0.642 175.680 176.300 0.036 0.000 1.076 132 R CA -0.664 55.427 56.100 -0.016 0.000 1.160 132 R CB 0.463 30.718 30.300 -0.076 0.000 1.054 132 R HN 0.222 nan 8.270 nan 0.000 0.507 133 L N 1.422 122.712 121.223 0.112 0.000 2.309 133 L HA 0.267 4.608 4.340 0.002 0.000 0.282 133 L C -0.258 176.777 176.870 0.276 0.000 1.036 133 L CA -0.766 54.159 54.840 0.142 0.000 0.806 133 L CB 2.164 44.280 42.059 0.095 0.000 1.220 133 L HN 0.750 nan 8.230 nan 0.000 0.429 134 S N 2.273 118.094 115.700 0.201 0.000 2.411 134 S HA 0.442 4.914 4.470 0.002 0.000 0.294 134 S C -0.241 174.469 174.600 0.183 0.000 1.115 134 S CA -0.528 57.764 58.200 0.154 0.000 1.071 134 S CB 0.924 63.910 63.200 -0.357 0.000 0.967 134 S HN 0.270 nan 8.310 nan 0.000 0.488 135 V N 4.421 124.506 119.914 0.285 0.000 2.555 135 V HA 0.541 4.662 4.120 0.002 0.000 0.302 135 V C 0.110 176.152 176.094 -0.086 0.000 1.038 135 V CA -0.981 61.305 62.300 -0.024 0.000 0.887 135 V CB 1.689 33.265 31.823 -0.412 0.000 0.991 135 V HN 0.751 nan 8.190 nan 0.000 0.434 136 R N 3.468 123.844 120.500 -0.207 0.000 2.310 136 R HA 0.588 4.930 4.340 0.002 0.000 0.324 136 R C -1.677 174.399 176.300 -0.374 0.000 0.955 136 R CA -0.385 55.621 56.100 -0.156 0.000 0.830 136 R CB 0.776 31.071 30.300 -0.008 0.000 1.154 136 R HN 0.556 nan 8.270 nan 0.000 0.458 137 F N 5.427 125.317 119.950 -0.099 0.000 2.421 137 F HA 0.494 5.022 4.527 0.002 0.000 0.337 137 F C 0.207 175.966 175.800 -0.069 0.000 1.105 137 F CA -0.725 57.214 58.000 -0.102 0.000 1.049 137 F CB 1.433 40.358 39.000 -0.124 0.000 1.139 137 F HN 0.235 nan 8.300 nan 0.000 0.479 138 I N 2.209 122.828 120.570 0.081 0.000 2.466 138 I HA 0.532 4.704 4.170 0.002 0.000 0.289 138 I C -0.312 175.817 176.117 0.019 0.000 1.026 138 I CA -0.388 60.938 61.300 0.043 0.000 1.078 138 I CB 2.379 40.366 38.000 -0.022 0.000 1.249 138 I HN 0.592 nan 8.210 nan 0.000 0.429 139 T N 2.788 117.370 114.554 0.046 0.000 2.802 139 T HA 0.257 4.609 4.350 0.002 0.000 0.311 139 T C -0.196 174.552 174.700 0.080 0.000 1.405 139 T CA -0.494 61.599 62.100 -0.011 0.000 1.016 139 T CB 1.779 70.599 68.868 -0.079 0.000 1.352 139 T HN 0.832 nan 8.240 nan 0.000 0.498 140 E N 1.217 121.409 120.200 -0.014 0.000 2.501 140 E HA 0.387 4.738 4.350 0.002 0.000 0.201 140 E C -0.370 176.305 176.600 0.126 0.000 1.016 140 E CA -0.273 56.153 56.400 0.043 0.000 0.920 140 E CB 0.608 30.270 29.700 -0.063 0.000 1.023 140 E HN 0.239 nan 8.360 nan 0.000 0.474 141 V N 1.835 121.732 119.914 -0.028 0.000 2.357 141 V HA 0.359 4.481 4.120 0.002 0.000 0.284 141 V C 1.154 177.030 176.094 -0.362 0.000 1.018 141 V CA -0.086 62.091 62.300 -0.205 0.000 0.841 141 V CB 1.123 32.581 31.823 -0.608 0.000 0.991 141 V HN 0.339 nan 8.190 nan 0.000 0.437 142 A N 6.394 128.992 122.820 -0.370 0.000 1.892 142 A HA -0.166 4.155 4.320 0.002 0.000 0.218 142 A C 1.822 179.214 177.584 -0.320 0.000 1.188 142 A CA 2.281 53.839 52.037 -0.799 0.000 0.631 142 A CB -0.495 18.277 19.000 -0.380 0.000 0.822 142 A HN 1.051 nan 8.150 nan 0.000 0.447 143 W N -0.314 120.944 121.300 -0.069 0.000 2.465 143 W HA -0.110 4.551 4.660 0.002 0.000 0.268 143 W C 1.443 177.986 176.519 0.041 0.000 1.242 143 W CA 0.891 58.264 57.345 0.046 0.000 1.248 143 W CB -0.717 28.795 29.460 0.087 0.000 1.118 143 W HN 0.448 nan 8.180 nan 0.000 0.587 144 Q N 1.135 120.732 119.800 -0.339 0.000 2.123 144 Q HA -0.067 4.275 4.340 0.002 0.000 0.199 144 Q C 2.768 178.721 176.000 -0.080 0.000 0.966 144 Q CA 1.810 57.437 55.803 -0.294 0.000 0.845 144 Q CB -0.357 28.035 28.738 -0.577 0.000 0.907 144 Q HN 0.335 nan 8.270 nan 0.000 0.439 145 A N 0.421 123.135 122.820 -0.177 0.000 1.930 145 A HA -0.234 4.087 4.320 0.002 0.000 0.217 145 A C 1.742 179.303 177.584 -0.039 0.000 1.175 145 A CA 1.616 53.562 52.037 -0.153 0.000 0.627 145 A CB -0.829 17.974 19.000 -0.329 0.000 0.815 145 A HN 0.496 nan 8.150 nan 0.000 0.443 146 H N -2.382 116.640 119.070 -0.079 0.000 2.353 146 H HA -0.186 4.372 4.556 0.002 0.000 0.300 146 H C 1.903 177.273 175.328 0.071 0.000 1.090 146 H CA 1.639 57.701 56.048 0.023 0.000 1.327 146 H CB -0.197 29.644 29.762 0.132 0.000 1.383 146 H HN 0.499 nan 8.280 nan 0.000 0.508 147 F N 1.400 121.405 119.950 0.092 0.000 2.095 147 F HA -0.242 4.287 4.527 0.002 0.000 0.298 147 F C 2.458 178.200 175.800 -0.096 0.000 1.104 147 F CA 1.891 59.871 58.000 -0.033 0.000 1.232 147 F CB -0.684 38.313 39.000 -0.005 0.000 0.987 147 F HN 0.135 nan 8.300 nan 0.000 0.475 148 V N -1.115 118.845 119.914 0.077 0.000 2.515 148 V HA -0.218 3.903 4.120 0.002 0.000 0.250 148 V C 2.340 178.347 176.094 -0.146 0.000 1.058 148 V CA 2.108 64.318 62.300 -0.150 0.000 1.064 148 V CB -1.215 30.175 31.823 -0.722 0.000 0.675 148 V HN 0.440 nan 8.190 nan 0.000 0.461 149 K N 0.562 120.891 120.400 -0.118 0.000 2.057 149 K HA -0.210 4.111 4.320 0.002 0.000 0.207 149 K C 2.094 178.669 176.600 -0.041 0.000 1.049 149 K CA 1.959 58.176 56.287 -0.117 0.000 0.931 149 K CB -0.193 32.178 32.500 -0.216 0.000 0.714 149 K HN 0.529 nan 8.250 nan 0.000 0.440 150 N N 0.254 118.938 118.700 -0.027 0.000 2.080 150 N HA -0.098 4.644 4.740 0.002 0.000 0.189 150 N C 1.631 176.980 175.510 -0.267 0.000 1.036 150 N CA 1.303 54.298 53.050 -0.093 0.000 0.846 150 N CB -0.116 38.255 38.487 -0.192 0.000 1.015 150 N HN 0.194 nan 8.380 nan 0.000 0.423 151 M N -0.503 118.823 119.600 -0.457 0.000 2.349 151 M HA 0.107 4.588 4.480 0.002 0.000 0.266 151 M C 0.134 176.092 176.300 -0.570 0.000 1.076 151 M CA 0.481 55.417 55.300 -0.607 0.000 1.126 151 M CB -0.728 31.309 32.600 -0.937 0.000 1.392 151 M HN -0.092 nan 8.290 nan 0.000 0.440 152 F N -0.357 119.483 119.950 -0.183 0.000 2.457 152 F HA 0.452 4.980 4.527 0.002 0.000 0.330 152 F C 0.700 176.519 175.800 0.032 0.000 1.069 152 F CA -1.072 56.910 58.000 -0.031 0.000 1.009 152 F CB 0.699 39.705 39.000 0.010 0.000 1.276 152 F HN -0.238 nan 8.300 nan 0.000 0.492 153 I N 2.215 122.986 120.570 0.335 0.000 2.436 153 I HA 0.168 4.340 4.170 0.002 0.000 0.289 153 I C -0.125 176.147 176.117 0.259 0.000 1.083 153 I CA -0.196 61.282 61.300 0.297 0.000 1.372 153 I CB 0.338 38.571 38.000 0.389 0.000 1.408 153 I HN 0.349 nan 8.210 nan 0.000 0.516 154 R N 7.260 127.867 120.500 0.178 0.000 2.288 154 R HA 0.270 4.611 4.340 0.002 0.000 0.330 154 R C -2.240 174.134 176.300 0.124 0.000 1.069 154 R CA -1.491 54.661 56.100 0.087 0.000 0.941 154 R CB -0.170 30.174 30.300 0.072 0.000 0.998 154 R HN 0.339 nan 8.270 nan 0.000 0.452 155 P HA -0.029 nan 4.420 nan 0.000 0.270 155 P C -0.346 177.031 177.300 0.129 0.000 1.223 155 P CA -0.314 62.870 63.100 0.140 0.000 0.785 155 P CB 0.752 32.372 31.700 -0.133 0.000 0.923 156 S N -0.107 115.711 115.700 0.197 0.000 2.632 156 S HA 0.141 4.612 4.470 0.002 0.000 0.267 156 S C 0.574 175.241 174.600 0.113 0.000 1.276 156 S CA -0.301 57.980 58.200 0.134 0.000 0.998 156 S CB 0.464 63.748 63.200 0.140 0.000 0.953 156 S HN 0.299 nan 8.310 nan 0.000 0.547 157 D N 1.298 121.747 120.400 0.082 0.000 2.133 157 D HA -0.132 4.509 4.640 0.002 0.000 0.192 157 D C 1.706 178.068 176.300 0.102 0.000 1.001 157 D CA 2.055 56.101 54.000 0.077 0.000 0.844 157 D CB -0.289 40.547 40.800 0.060 0.000 0.944 157 D HN 0.720 nan 8.370 nan 0.000 0.447 158 E N 0.711 120.974 120.200 0.106 0.000 2.038 158 E HA -0.169 4.183 4.350 0.002 0.000 0.195 158 E C 2.021 178.715 176.600 0.157 0.000 1.000 158 E CA 1.111 57.579 56.400 0.114 0.000 0.803 158 E CB -0.248 29.512 29.700 0.100 0.000 0.750 158 E HN 0.432 nan 8.360 nan 0.000 0.448 159 E N 0.298 120.621 120.200 0.205 0.000 2.118 159 E HA -0.169 4.183 4.350 0.002 0.000 0.195 159 E C 2.123 178.926 176.600 0.338 0.000 0.992 159 E CA 0.865 57.451 56.400 0.310 0.000 0.804 159 E CB -0.205 29.769 29.700 0.457 0.000 0.741 159 E HN 0.219 nan 8.360 nan 0.000 0.458 160 L N 0.544 121.911 121.223 0.240 0.000 2.141 160 L HA -0.158 4.184 4.340 0.002 0.000 0.209 160 L C 2.589 179.603 176.870 0.240 0.000 1.094 160 L CA 0.746 55.715 54.840 0.214 0.000 0.763 160 L CB -0.498 41.624 42.059 0.104 0.000 0.908 160 L HN 0.160 nan 8.230 nan 0.000 0.437 161 A N 0.257 123.186 122.820 0.182 0.000 1.883 161 A HA -0.130 4.192 4.320 0.002 0.000 0.217 161 A C 1.954 179.625 177.584 0.145 0.000 1.186 161 A CA 1.831 53.951 52.037 0.138 0.000 0.624 161 A CB -0.948 18.115 19.000 0.105 0.000 0.822 161 A HN 0.431 nan 8.150 nan 0.000 0.444 162 G N -1.843 107.058 108.800 0.169 0.000 3.959 162 G HA2 0.405 4.366 3.960 0.002 0.000 0.298 162 G HA3 0.405 4.366 3.960 0.002 0.000 0.298 162 G C -0.194 174.816 174.900 0.184 0.000 1.211 162 G CA -0.500 44.687 45.100 0.144 0.000 1.001 162 G HN 0.258 nan 8.290 nan 0.000 0.561 163 F N 1.662 121.668 119.950 0.093 0.000 2.504 163 F HA 0.396 4.925 4.527 0.002 0.000 0.369 163 F C 0.524 176.377 175.800 0.088 0.000 1.082 163 F CA 0.038 58.098 58.000 0.101 0.000 1.216 163 F CB 0.762 39.813 39.000 0.086 0.000 1.108 163 F HN -0.113 nan 8.300 nan 0.000 0.554 164 K N 7.723 127.947 120.400 -0.294 0.000 2.572 164 K HA 0.313 4.635 4.320 0.002 0.000 0.244 164 K C -2.577 173.871 176.600 -0.253 0.000 0.965 164 K CA -1.859 54.348 56.287 -0.133 0.000 0.943 164 K CB 1.446 33.904 32.500 -0.071 0.000 1.154 164 K HN 0.315 nan 8.250 nan 0.000 0.447 165 P HA -0.030 nan 4.420 nan 0.000 0.263 165 P C -0.283 177.033 177.300 0.026 0.000 1.195 165 P CA 0.171 63.297 63.100 0.042 0.000 0.762 165 P CB 0.685 32.499 31.700 0.190 0.000 0.799 166 D N 1.481 121.908 120.400 0.046 0.000 2.301 166 D HA 0.107 4.748 4.640 0.002 0.000 0.206 166 D C 0.018 176.426 176.300 0.181 0.000 0.979 166 D CA 1.001 55.061 54.000 0.100 0.000 0.874 166 D CB 0.202 41.075 40.800 0.122 0.000 0.968 166 D HN 0.279 nan 8.370 nan 0.000 0.510 167 F N 0.468 120.402 119.950 -0.027 0.000 2.601 167 F HA 0.363 4.892 4.527 0.002 0.000 0.309 167 F C -1.376 174.327 175.800 -0.160 0.000 1.089 167 F CA -1.065 56.900 58.000 -0.058 0.000 0.940 167 F CB 1.945 40.919 39.000 -0.045 0.000 1.273 167 F HN -0.362 nan 8.300 nan 0.000 0.450 168 I N 5.465 125.862 120.570 -0.288 0.000 2.436 168 I HA 0.411 4.582 4.170 0.002 0.000 0.289 168 I C -0.923 175.072 176.117 -0.203 0.000 1.010 168 I CA -0.921 60.188 61.300 -0.317 0.000 1.098 168 I CB 1.388 39.088 38.000 -0.499 0.000 1.266 168 I HN 0.171 nan 8.210 nan 0.000 0.434 169 V N 7.144 126.916 119.914 -0.235 0.000 2.334 169 V HA 0.442 4.563 4.120 0.002 0.000 0.281 169 V C 0.175 176.214 176.094 -0.091 0.000 1.016 169 V CA -0.430 61.809 62.300 -0.101 0.000 0.832 169 V CB 1.559 33.307 31.823 -0.126 0.000 0.999 169 V HN 0.595 nan 8.190 nan 0.000 0.439 170 M N 4.792 124.341 119.600 -0.084 0.000 2.072 170 M HA 0.410 4.892 4.480 0.002 0.000 0.331 170 M C -0.237 175.999 176.300 -0.106 0.000 1.004 170 M CA -0.261 54.981 55.300 -0.098 0.000 0.952 170 M CB 1.252 33.780 32.600 -0.119 0.000 1.511 170 M HN 0.499 nan 8.290 nan 0.000 0.422 171 N N 2.378 121.009 118.700 -0.114 0.000 2.437 171 N HA 0.287 5.028 4.740 0.002 0.000 0.243 171 N C -0.095 175.267 175.510 -0.246 0.000 1.041 171 N CA 0.098 53.034 53.050 -0.190 0.000 0.940 171 N CB 1.311 39.673 38.487 -0.208 0.000 1.133 171 N HN 0.915 nan 8.380 nan 0.000 0.506 172 G N 2.131 110.768 108.800 -0.273 0.000 4.291 172 G HA2 0.330 4.291 3.960 0.002 0.000 0.304 172 G HA3 0.330 4.291 3.960 0.002 0.000 0.304 172 G C 1.161 175.838 174.900 -0.371 0.000 1.264 172 G CA 0.090 45.026 45.100 -0.274 0.000 1.039 172 G HN 0.644 nan 8.290 nan 0.000 0.578 173 A N 1.329 123.848 122.820 -0.502 0.000 1.971 173 A HA -0.165 4.156 4.320 0.002 0.000 0.222 173 A C 2.229 179.526 177.584 -0.478 0.000 1.182 173 A CA 1.745 53.412 52.037 -0.616 0.000 0.649 173 A CB -0.199 18.163 19.000 -1.064 0.000 0.818 173 A HN 0.433 nan 8.150 nan 0.000 0.458 174 K N -0.820 119.311 120.400 -0.448 0.000 2.362 174 K HA -0.038 4.284 4.320 0.002 0.000 0.200 174 K C 1.029 177.608 176.600 -0.035 0.000 1.046 174 K CA 0.663 56.868 56.287 -0.137 0.000 0.952 174 K CB -0.622 31.810 32.500 -0.112 0.000 0.753 174 K HN 0.817 nan 8.250 nan 0.000 0.466 175 C N 0.510 119.757 119.300 -0.089 0.000 2.362 175 C HA 0.644 5.105 4.460 0.002 0.000 0.363 175 C C 0.515 175.514 174.990 0.014 0.000 1.220 175 C CA -0.764 58.246 59.018 -0.014 0.000 2.379 175 C CB 1.060 28.796 27.740 -0.008 0.000 2.351 175 C HN 0.338 nan 8.230 nan 0.000 0.582 176 T N -0.316 114.300 114.554 0.104 0.000 2.865 176 T HA 0.485 4.836 4.350 0.002 0.000 0.294 176 T C -1.077 173.779 174.700 0.260 0.000 1.119 176 T CA -0.429 61.775 62.100 0.174 0.000 1.007 176 T CB 1.424 70.378 68.868 0.143 0.000 1.225 176 T HN 0.907 nan 8.240 nan 0.000 0.515 177 N N 2.089 120.990 118.700 0.336 0.000 2.558 177 N HA 0.391 5.133 4.740 0.002 0.000 0.242 177 N C -1.602 174.149 175.510 0.401 0.000 0.979 177 N CA -2.577 50.660 53.050 0.313 0.000 0.931 177 N CB 1.453 40.091 38.487 0.252 0.000 1.122 177 N HN 0.355 nan 8.380 nan 0.000 0.508 178 P HA -0.082 nan 4.420 nan 0.000 0.230 178 P C 0.224 177.611 177.300 0.145 0.000 1.158 178 P CA 0.912 64.173 63.100 0.268 0.000 0.769 178 P CB 0.549 32.347 31.700 0.162 0.000 0.807 179 Q N -0.796 119.088 119.800 0.141 0.000 2.280 179 Q HA 0.017 4.359 4.340 0.002 0.000 0.201 179 Q C 1.837 177.804 176.000 -0.056 0.000 0.890 179 Q CA 0.056 55.829 55.803 -0.050 0.000 0.947 179 Q CB -0.509 28.111 28.738 -0.197 0.000 1.081 179 Q HN 0.594 nan 8.270 nan 0.000 0.502 180 W N 1.196 122.497 121.300 0.001 0.000 2.325 180 W HA -0.190 4.472 4.660 0.002 0.000 0.299 180 W C 0.833 177.344 176.519 -0.014 0.000 1.215 180 W CA 0.677 58.019 57.345 -0.005 0.000 1.244 180 W CB -0.607 28.885 29.460 0.053 0.000 1.140 180 W HN 0.043 nan 8.180 nan 0.000 0.523 181 K N 0.746 120.612 120.400 -0.889 0.000 2.026 181 K HA -0.209 4.112 4.320 0.002 0.000 0.208 181 K C 1.949 178.345 176.600 -0.341 0.000 1.048 181 K CA 2.087 57.880 56.287 -0.824 0.000 0.929 181 K CB -0.423 31.500 32.500 -0.961 0.000 0.713 181 K HN -0.057 nan 8.250 nan 0.000 0.439 182 E N 1.134 121.161 120.200 -0.288 0.000 2.268 182 E HA -0.131 4.220 4.350 0.002 0.000 0.195 182 E C 1.387 177.905 176.600 -0.138 0.000 0.995 182 E CA 1.124 57.412 56.400 -0.187 0.000 0.836 182 E CB 0.194 29.785 29.700 -0.181 0.000 0.763 182 E HN 0.269 nan 8.360 nan 0.000 0.491 183 Q N -1.462 118.266 119.800 -0.120 0.000 2.360 183 Q HA 0.194 4.535 4.340 0.002 0.000 0.202 183 Q C 0.758 176.731 176.000 -0.046 0.000 0.915 183 Q CA 0.386 56.134 55.803 -0.091 0.000 0.943 183 Q CB 0.834 29.512 28.738 -0.101 0.000 1.064 183 Q HN 0.312 nan 8.270 nan 0.000 0.511 184 G N 1.365 110.160 108.800 -0.008 0.000 2.198 184 G HA2 -0.262 3.700 3.960 0.002 0.000 0.257 184 G HA3 -0.262 3.700 3.960 0.002 0.000 0.257 184 G C -0.023 174.952 174.900 0.124 0.000 1.042 184 G CA 0.038 45.169 45.100 0.051 0.000 0.791 184 G HN 0.209 nan 8.290 nan 0.000 0.502 185 L N -1.286 120.052 121.223 0.192 0.000 2.472 185 L HA 0.431 4.772 4.340 0.002 0.000 0.256 185 L C 1.746 178.877 176.870 0.436 0.000 1.111 185 L CA -0.298 54.677 54.840 0.225 0.000 0.800 185 L CB 0.537 42.652 42.059 0.093 0.000 1.286 185 L HN 0.156 nan 8.230 nan 0.000 0.479 186 N N -0.997 117.938 118.700 0.391 0.000 2.250 186 N HA -0.086 4.656 4.740 0.002 0.000 0.181 186 N C 0.152 175.569 175.510 -0.155 0.000 1.017 186 N CA 0.914 54.095 53.050 0.219 0.000 0.866 186 N CB 0.445 39.050 38.487 0.197 0.000 0.985 186 N HN 0.707 nan 8.380 nan 0.000 0.429 187 S N -1.748 113.721 115.700 -0.386 0.000 2.757 187 S HA 0.139 4.610 4.470 0.002 0.000 0.285 187 S C 0.130 174.122 174.600 -1.013 0.000 1.196 187 S CA -0.500 57.029 58.200 -1.119 0.000 0.856 187 S CB 0.472 63.380 63.200 -0.486 0.000 1.212 187 S HN 0.298 nan 8.310 nan 0.000 0.516 188 E N 0.454 120.092 120.200 -0.938 0.000 2.511 188 E HA 0.070 4.421 4.350 0.002 0.000 0.196 188 E C -0.025 176.612 176.600 0.062 0.000 1.066 188 E CA 0.003 56.243 56.400 -0.268 0.000 0.871 188 E CB -0.285 29.392 29.700 -0.038 0.000 0.863 188 E HN 0.441 nan 8.360 nan 0.000 0.520 189 N N 1.013 119.714 118.700 0.002 0.000 2.476 189 N HA 0.443 5.185 4.740 0.002 0.000 0.276 189 N C -0.583 175.032 175.510 0.175 0.000 1.204 189 N CA -0.320 52.724 53.050 -0.010 0.000 0.974 189 N CB 1.053 39.475 38.487 -0.108 0.000 1.204 189 N HN 0.122 nan 8.380 nan 0.000 0.543 190 F N -3.359 116.556 119.950 -0.058 0.000 2.725 190 F HA 0.455 4.983 4.527 0.002 0.000 0.311 190 F C -1.698 174.091 175.800 -0.019 0.000 1.121 190 F CA -1.124 56.891 58.000 0.025 0.000 0.978 190 F CB 0.680 39.698 39.000 0.030 0.000 1.274 190 F HN 0.034 nan 8.300 nan 0.000 0.440 191 V N 2.531 122.584 119.914 0.231 0.000 2.380 191 V HA 0.805 4.927 4.120 0.002 0.000 0.272 191 V C -0.205 175.983 176.094 0.156 0.000 1.011 191 V CA -0.304 62.041 62.300 0.075 0.000 0.826 191 V CB 0.791 32.667 31.823 0.089 0.000 1.040 191 V HN 1.212 nan 8.190 nan 0.000 0.441 192 A N 4.453 127.334 122.820 0.103 0.000 2.340 192 A HA 0.997 5.319 4.320 0.002 0.000 0.331 192 A C -1.170 176.422 177.584 0.013 0.000 1.140 192 A CA -0.393 51.793 52.037 0.248 0.000 0.801 192 A CB 1.138 20.397 19.000 0.432 0.000 1.234 192 A HN 0.563 nan 8.150 nan 0.000 0.469 193 F N 1.256 121.453 119.950 0.411 0.000 2.540 193 F HA 0.494 5.022 4.527 0.002 0.000 0.317 193 F C 0.231 175.949 175.800 -0.136 0.000 1.104 193 F CA -0.677 57.472 58.000 0.248 0.000 0.913 193 F CB 2.262 41.379 39.000 0.196 0.000 1.170 193 F HN 0.557 nan 8.300 nan 0.000 0.450 194 N N 3.369 121.897 118.700 -0.287 0.000 2.504 194 N HA 0.228 4.970 4.740 0.002 0.000 0.280 194 N C -0.302 175.020 175.510 -0.315 0.000 1.052 194 N CA -0.299 52.332 53.050 -0.698 0.000 0.887 194 N CB 1.475 38.877 38.487 -1.809 0.000 1.323 194 N HN 0.555 nan 8.380 nan 0.000 0.509 195 L N 2.390 123.514 121.223 -0.166 0.000 2.554 195 L HA 0.067 4.408 4.340 0.002 0.000 0.226 195 L C 1.594 178.435 176.870 -0.047 0.000 1.137 195 L CA 0.855 55.681 54.840 -0.025 0.000 0.863 195 L CB -0.929 41.113 42.059 -0.030 0.000 0.985 195 L HN 0.516 nan 8.230 nan 0.000 0.451 196 T N -0.811 113.661 114.554 -0.137 0.000 2.901 196 T HA -0.051 4.300 4.350 0.002 0.000 0.252 196 T C 1.579 176.213 174.700 -0.110 0.000 1.035 196 T CA 0.766 62.809 62.100 -0.095 0.000 1.142 196 T CB 0.176 68.978 68.868 -0.110 0.000 0.869 196 T HN 0.331 nan 8.240 nan 0.000 0.442 197 E N 0.745 120.828 120.200 -0.194 0.000 2.478 197 E HA 0.152 4.504 4.350 0.002 0.000 0.194 197 E C -0.195 176.274 176.600 -0.218 0.000 1.045 197 E CA -0.175 56.140 56.400 -0.142 0.000 0.868 197 E CB 0.126 29.777 29.700 -0.082 0.000 0.885 197 E HN 0.294 nan 8.360 nan 0.000 0.505 198 R N 0.536 120.849 120.500 -0.312 0.000 3.079 198 R HA -0.167 4.174 4.340 0.002 0.000 0.254 198 R C -0.631 174.892 176.300 -1.295 0.000 0.900 198 R CA 0.472 56.198 56.100 -0.623 0.000 0.641 198 R CB -1.675 28.449 30.300 -0.293 0.000 1.307 198 R HN 0.223 nan 8.270 nan 0.000 0.477 199 M N 0.501 119.484 119.600 -1.028 0.000 2.470 199 M HA 0.248 4.729 4.480 0.002 0.000 0.285 199 M C -1.364 174.952 176.300 0.027 0.000 1.213 199 M CA -0.637 54.312 55.300 -0.586 0.000 0.901 199 M CB 2.573 35.158 32.600 -0.025 0.000 1.718 199 M HN 0.303 nan 8.290 nan 0.000 0.469 200 Q N 3.637 123.553 119.800 0.194 0.000 2.353 200 Q HA 0.716 5.058 4.340 0.002 0.000 0.268 200 Q C -2.205 173.808 176.000 0.020 0.000 1.045 200 Q CA -0.686 55.200 55.803 0.140 0.000 0.811 200 Q CB 1.907 30.741 28.738 0.161 0.000 1.305 200 Q HN 0.766 nan 8.270 nan 0.000 0.447 201 L N 4.717 125.914 121.223 -0.043 0.000 2.346 201 L HA 0.624 4.965 4.340 0.002 0.000 0.276 201 L C -0.666 176.155 176.870 -0.081 0.000 1.006 201 L CA -0.842 53.959 54.840 -0.065 0.000 0.817 201 L CB 1.920 43.907 42.059 -0.121 0.000 1.272 201 L HN 0.628 nan 8.230 nan 0.000 0.421 202 I N 1.766 122.228 120.570 -0.179 0.000 2.447 202 I HA 0.604 4.776 4.170 0.002 0.000 0.287 202 I C 0.016 175.741 176.117 -0.653 0.000 1.023 202 I CA -0.377 60.705 61.300 -0.364 0.000 1.083 202 I CB 2.134 39.971 38.000 -0.272 0.000 1.245 202 I HN 0.660 nan 8.210 nan 0.000 0.434 203 G N 2.510 110.542 108.800 -1.280 0.000 2.571 203 G HA2 0.562 4.524 3.960 0.002 0.000 0.304 203 G HA3 0.562 4.524 3.960 0.002 0.000 0.304 203 G C 0.408 174.801 174.900 -0.845 0.000 1.314 203 G CA 0.022 44.300 45.100 -1.370 0.000 0.975 203 G HN 0.947 nan 8.290 nan 0.000 0.485 204 G N 0.319 108.866 108.800 -0.421 0.000 3.444 204 G HA2 -0.231 3.731 3.960 0.002 0.000 0.222 204 G HA3 -0.231 3.731 3.960 0.002 0.000 0.222 204 G C 0.972 175.851 174.900 -0.035 0.000 1.358 204 G CA 1.199 46.204 45.100 -0.158 0.000 0.880 204 G HN 1.736 nan 8.290 nan 0.000 0.555 205 T N -0.220 114.155 114.554 -0.297 0.000 2.856 205 T HA 0.469 4.820 4.350 0.002 0.000 0.292 205 T C 0.844 175.574 174.700 0.049 0.000 0.980 205 T CA 0.498 62.472 62.100 -0.210 0.000 1.091 205 T CB 0.599 68.984 68.868 -0.806 0.000 0.936 205 T HN 0.361 nan 8.240 nan 0.000 0.503 206 W N 3.000 124.312 121.300 0.021 0.000 3.077 206 W HA 0.263 4.924 4.660 0.002 0.000 0.266 206 W C 0.316 176.933 176.519 0.162 0.000 1.300 206 W CA -0.818 56.557 57.345 0.050 0.000 1.586 206 W CB -0.634 28.936 29.460 0.182 0.000 1.103 206 W HN 0.722 nan 8.180 nan 0.000 0.652 207 Y N 1.959 122.420 120.300 0.268 0.000 2.846 207 Y HA 0.090 4.642 4.550 0.002 0.000 0.352 207 Y C 1.663 177.537 175.900 -0.043 0.000 1.298 207 Y CA 0.558 58.757 58.100 0.165 0.000 1.634 207 Y CB 0.485 39.026 38.460 0.134 0.000 1.214 207 Y HN 0.046 nan 8.280 nan 0.000 0.529 208 G N 4.067 112.529 108.800 -0.563 0.000 2.448 208 G HA2 -0.248 3.713 3.960 0.002 0.000 0.219 208 G HA3 -0.248 3.713 3.960 0.002 0.000 0.219 208 G C 1.694 175.774 174.900 -1.366 0.000 1.127 208 G CA 0.572 44.990 45.100 -1.136 0.000 0.766 208 G HN 0.936 nan 8.290 nan 0.000 0.552 209 G N 0.745 108.686 108.800 -1.431 0.000 2.485 209 G HA2 -0.183 3.778 3.960 0.002 0.000 0.221 209 G HA3 -0.183 3.778 3.960 0.002 0.000 0.221 209 G C 1.574 176.423 174.900 -0.086 0.000 1.115 209 G CA 1.008 45.712 45.100 -0.660 0.000 0.751 209 G HN 0.414 nan 8.290 nan 0.000 0.567 210 E N 0.102 120.296 120.200 -0.010 0.000 2.153 210 E HA -0.071 4.280 4.350 0.002 0.000 0.194 210 E C 2.551 179.257 176.600 0.177 0.000 0.988 210 E CA 0.728 57.221 56.400 0.156 0.000 0.811 210 E CB -0.248 29.510 29.700 0.097 0.000 0.746 210 E HN 0.533 nan 8.360 nan 0.000 0.466 211 M N 0.322 119.980 119.600 0.097 0.000 2.156 211 M HA -0.095 4.386 4.480 0.002 0.000 0.264 211 M C 2.429 179.014 176.300 0.475 0.000 1.067 211 M CA 1.125 56.593 55.300 0.280 0.000 1.131 211 M CB -0.226 32.516 32.600 0.238 0.000 1.368 211 M HN -0.069 nan 8.290 nan 0.000 0.416 212 K N 0.801 121.440 120.400 0.398 0.000 2.009 212 K HA -0.177 4.144 4.320 0.002 0.000 0.210 212 K C 1.861 178.607 176.600 0.242 0.000 1.049 212 K CA 1.360 57.835 56.287 0.313 0.000 0.929 212 K CB 0.075 32.618 32.500 0.071 0.000 0.714 212 K HN 0.045 nan 8.250 nan 0.000 0.440 213 K N 0.022 120.528 120.400 0.177 0.000 2.288 213 K HA -0.013 4.309 4.320 0.002 0.000 0.201 213 K C 2.117 178.894 176.600 0.296 0.000 1.048 213 K CA 1.047 57.414 56.287 0.134 0.000 0.956 213 K CB -0.249 32.283 32.500 0.053 0.000 0.746 213 K HN 0.439 nan 8.250 nan 0.000 0.461 214 G N 1.301 110.344 108.800 0.405 0.000 2.421 214 G HA2 -0.221 3.740 3.960 0.002 0.000 0.216 214 G HA3 -0.221 3.740 3.960 0.002 0.000 0.216 214 G C 1.470 176.573 174.900 0.339 0.000 1.171 214 G CA 0.470 45.901 45.100 0.551 0.000 0.775 214 G HN 0.118 nan 8.290 nan 0.000 0.543 215 M N -0.194 119.617 119.600 0.351 0.000 2.319 215 M HA 0.166 4.647 4.480 0.002 0.000 0.265 215 M C 2.188 178.637 176.300 0.249 0.000 1.068 215 M CA 0.199 55.627 55.300 0.214 0.000 1.118 215 M CB -1.098 31.747 32.600 0.409 0.000 1.395 215 M HN 0.273 nan 8.290 nan 0.000 0.435 216 F N 1.290 121.321 119.950 0.135 0.000 2.134 216 F HA -0.129 4.399 4.527 0.002 0.000 0.299 216 F C 2.350 178.214 175.800 0.107 0.000 1.097 216 F CA 1.292 59.367 58.000 0.125 0.000 1.264 216 F CB -0.639 38.338 39.000 -0.039 0.000 1.001 216 F HN 0.082 nan 8.300 nan 0.000 0.479 217 S N 0.241 115.937 115.700 -0.008 0.000 2.399 217 S HA -0.186 4.285 4.470 0.002 0.000 0.231 217 S C 2.031 176.571 174.600 -0.099 0.000 1.022 217 S CA 1.477 59.596 58.200 -0.135 0.000 0.983 217 S CB -0.240 62.859 63.200 -0.168 0.000 0.803 217 S HN 0.307 nan 8.310 nan 0.000 0.480 218 M N 0.394 119.944 119.600 -0.083 0.000 2.200 218 M HA 0.119 4.600 4.480 0.002 0.000 0.265 218 M C 1.940 178.260 176.300 0.033 0.000 1.066 218 M CA 1.098 56.365 55.300 -0.054 0.000 1.127 218 M CB -1.084 31.349 32.600 -0.279 0.000 1.379 218 M HN 0.298 nan 8.290 nan 0.000 0.420 219 M N 0.474 120.077 119.600 0.005 0.000 2.159 219 M HA -0.144 4.338 4.480 0.002 0.000 0.263 219 M C 1.517 177.875 176.300 0.098 0.000 1.063 219 M CA 1.274 56.570 55.300 -0.006 0.000 1.110 219 M CB -1.636 30.873 32.600 -0.151 0.000 1.374 219 M HN 0.259 nan 8.290 nan 0.000 0.411 220 N N -0.502 118.236 118.700 0.064 0.000 2.453 220 N HA -0.158 4.583 4.740 0.002 0.000 0.183 220 N C 1.522 177.145 175.510 0.187 0.000 1.041 220 N CA 0.849 53.981 53.050 0.136 0.000 0.900 220 N CB -0.306 38.125 38.487 -0.094 0.000 0.961 220 N HN 0.443 nan 8.380 nan 0.000 0.443 221 Y N 0.942 121.221 120.300 -0.035 0.000 2.230 221 Y HA 0.142 4.694 4.550 0.002 0.000 0.294 221 Y C 2.047 177.917 175.900 -0.049 0.000 1.120 221 Y CA 0.851 58.886 58.100 -0.109 0.000 1.129 221 Y CB -0.343 38.049 38.460 -0.113 0.000 1.040 221 Y HN -0.129 nan 8.280 nan 0.000 0.519 222 L N -0.801 120.418 121.223 -0.008 0.000 2.005 222 L HA -0.195 4.146 4.340 0.002 0.000 0.207 222 L C 2.274 179.108 176.870 -0.061 0.000 1.072 222 L CA 0.826 55.623 54.840 -0.071 0.000 0.744 222 L CB -0.783 41.314 42.059 0.063 0.000 0.895 222 L HN 0.227 nan 8.230 nan 0.000 0.433 223 L N -0.076 121.165 121.223 0.030 0.000 1.989 223 L HA -0.142 4.199 4.340 0.002 0.000 0.211 223 L C -0.219 176.677 176.870 0.042 0.000 1.071 223 L CA 2.314 57.210 54.840 0.093 0.000 0.749 223 L CB -1.925 40.271 42.059 0.228 0.000 0.890 223 L HN 0.109 nan 8.230 nan 0.000 0.431 224 P HA -0.149 nan 4.420 nan 0.000 0.218 224 P C 1.951 179.167 177.300 -0.140 0.000 1.148 224 P CA 1.203 64.244 63.100 -0.098 0.000 0.822 224 P CB 0.004 31.535 31.700 -0.281 0.000 0.784 225 L N -1.029 120.082 121.223 -0.187 0.000 2.362 225 L HA -0.100 4.241 4.340 0.002 0.000 0.219 225 L C 1.635 178.444 176.870 -0.101 0.000 1.134 225 L CA 1.295 56.026 54.840 -0.181 0.000 0.807 225 L CB -0.592 41.310 42.059 -0.262 0.000 0.927 225 L HN -0.009 nan 8.230 nan 0.000 0.447 226 K N -0.176 120.188 120.400 -0.060 0.000 2.397 226 K HA 0.236 4.557 4.320 0.002 0.000 0.202 226 K C 1.034 177.636 176.600 0.003 0.000 1.022 226 K CA 0.487 56.764 56.287 -0.018 0.000 1.141 226 K CB 0.794 33.299 32.500 0.009 0.000 0.857 226 K HN 0.255 nan 8.250 nan 0.000 0.514 227 G N 1.994 110.786 108.800 -0.013 0.000 2.143 227 G HA2 -0.258 3.703 3.960 0.002 0.000 0.248 227 G HA3 -0.258 3.703 3.960 0.002 0.000 0.248 227 G C 0.016 174.940 174.900 0.039 0.000 0.991 227 G CA -0.068 45.029 45.100 -0.005 0.000 0.689 227 G HN 0.289 nan 8.290 nan 0.000 0.522 228 I N 1.087 121.711 120.570 0.089 0.000 2.362 228 I HA 0.600 4.771 4.170 0.002 0.000 0.289 228 I C 0.835 177.082 176.117 0.217 0.000 0.994 228 I CA -0.743 60.670 61.300 0.188 0.000 1.158 228 I CB 1.800 39.968 38.000 0.280 0.000 1.315 228 I HN 0.254 nan 8.210 nan 0.000 0.451 229 A N 4.541 127.508 122.820 0.244 0.000 2.462 229 A HA 0.386 4.708 4.320 0.002 0.000 0.243 229 A C 0.124 177.943 177.584 0.391 0.000 1.076 229 A CA 0.072 52.293 52.037 0.308 0.000 0.773 229 A CB 0.491 19.688 19.000 0.327 0.000 1.010 229 A HN 0.622 nan 8.150 nan 0.000 0.493 230 S N 2.038 118.012 115.700 0.456 0.000 2.596 230 S HA 0.668 5.140 4.470 0.002 0.000 0.318 230 S C -0.533 174.355 174.600 0.480 0.000 1.097 230 S CA -0.555 57.943 58.200 0.497 0.000 1.080 230 S CB -0.088 63.422 63.200 0.517 0.000 0.991 230 S HN 0.593 nan 8.310 nan 0.000 0.471 231 M N 4.072 123.907 119.600 0.391 0.000 2.465 231 M HA 0.354 4.836 4.480 0.002 0.000 0.316 231 M C -0.362 176.218 176.300 0.467 0.000 1.121 231 M CA -0.649 54.941 55.300 0.484 0.000 0.934 231 M CB 2.060 34.855 32.600 0.326 0.000 1.692 231 M HN 0.659 nan 8.290 nan 0.000 0.444 232 H N 3.253 122.630 119.070 0.510 0.000 2.914 232 H HA 0.471 5.028 4.556 0.002 0.000 0.264 232 H C -1.326 174.038 175.328 0.061 0.000 1.433 232 H CA -0.588 55.685 56.048 0.375 0.000 1.342 232 H CB 0.280 30.401 29.762 0.598 0.000 1.582 232 H HN 0.906 nan 8.280 nan 0.000 0.525 233 C N 2.164 121.351 119.300 -0.189 0.000 3.311 233 C HA 0.642 5.103 4.460 0.002 0.000 0.325 233 C C -0.088 174.784 174.990 -0.197 0.000 1.352 233 C CA -0.799 57.980 59.018 -0.398 0.000 1.308 233 C CB 1.350 28.510 27.740 -0.967 0.000 1.619 233 C HN 0.708 nan 8.230 nan 0.000 0.469 234 S N 1.271 116.871 115.700 -0.167 0.000 2.745 234 S HA 0.953 5.424 4.470 0.002 0.000 0.292 234 S C -0.323 174.136 174.600 -0.236 0.000 1.133 234 S CA 0.080 58.215 58.200 -0.108 0.000 0.998 234 S CB 1.554 64.689 63.200 -0.109 0.000 1.087 234 S HN 2.598 nan 8.310 nan 0.000 0.551 235 A N 1.268 123.912 122.820 -0.294 0.000 2.566 235 A HA 0.749 5.070 4.320 0.002 0.000 0.297 235 A C -1.222 176.302 177.584 -0.099 0.000 1.059 235 A CA -0.946 50.913 52.037 -0.296 0.000 0.691 235 A CB 1.069 19.596 19.000 -0.790 0.000 1.282 235 A HN 1.199 nan 8.150 nan 0.000 0.401 236 N N -0.499 118.202 118.700 0.001 0.000 2.732 236 N HA 0.703 5.444 4.740 0.002 0.000 0.259 236 N C -1.735 173.765 175.510 -0.017 0.000 1.402 236 N CA -0.584 52.471 53.050 0.007 0.000 0.829 236 N CB 1.869 40.380 38.487 0.040 0.000 1.495 236 N HN 1.253 nan 8.380 nan 0.000 0.511 237 V N -0.790 119.114 119.914 -0.016 0.000 2.841 237 V HA 0.904 5.025 4.120 0.002 0.000 0.310 237 V C 0.306 176.392 176.094 -0.013 0.000 1.090 237 V CA -0.312 61.973 62.300 -0.026 0.000 0.930 237 V CB 1.344 33.147 31.823 -0.033 0.000 1.014 237 V HN 1.043 nan 8.190 nan 0.000 0.425 238 G N 3.125 111.916 108.800 -0.015 0.000 2.547 238 G HA2 0.379 4.340 3.960 0.002 0.000 0.291 238 G HA3 0.379 4.340 3.960 0.002 0.000 0.291 238 G C 0.444 175.338 174.900 -0.009 0.000 1.211 238 G CA -0.132 44.961 45.100 -0.011 0.000 0.950 238 G HN 0.780 nan 8.290 nan 0.000 0.504 239 E N 0.266 120.461 120.200 -0.008 0.000 2.130 239 E HA -0.150 4.201 4.350 0.002 0.000 0.196 239 E C 2.205 178.803 176.600 -0.004 0.000 0.998 239 E CA 1.108 57.505 56.400 -0.005 0.000 0.806 239 E CB -0.095 29.602 29.700 -0.006 0.000 0.738 239 E HN 0.581 nan 8.360 nan 0.000 0.459 240 K N -0.574 119.823 120.400 -0.005 0.000 2.442 240 K HA -0.018 4.303 4.320 0.002 0.000 0.198 240 K C 1.305 177.905 176.600 -0.000 0.000 1.042 240 K CA 0.650 56.936 56.287 -0.002 0.000 0.958 240 K CB 0.072 32.570 32.500 -0.003 0.000 0.766 240 K HN 0.289 nan 8.250 nan 0.000 0.474 241 G N 2.536 111.334 108.800 -0.004 0.000 2.176 241 G HA2 -0.231 3.731 3.960 0.002 0.000 0.232 241 G HA3 -0.231 3.731 3.960 0.002 0.000 0.232 241 G C -0.398 174.495 174.900 -0.010 0.000 0.986 241 G CA 0.158 45.256 45.100 -0.004 0.000 0.643 241 G HN 0.508 nan 8.290 nan 0.000 0.522 242 D N 0.814 121.206 120.400 -0.013 0.000 2.425 242 D HA 0.387 5.028 4.640 0.002 0.000 0.247 242 D C 0.341 176.612 176.300 -0.048 0.000 1.147 242 D CA -0.127 53.860 54.000 -0.022 0.000 0.879 242 D CB 2.039 42.828 40.800 -0.019 0.000 1.179 242 D HN 0.210 nan 8.370 nan 0.000 0.456 243 V N 0.871 120.740 119.914 -0.075 0.000 2.547 243 V HA 0.701 4.822 4.120 0.002 0.000 0.299 243 V C 0.343 176.323 176.094 -0.191 0.000 1.040 243 V CA -0.804 61.414 62.300 -0.135 0.000 0.913 243 V CB 1.290 33.002 31.823 -0.186 0.000 0.992 243 V HN 0.940 nan 8.190 nan 0.000 0.449 244 A N 3.586 126.263 122.820 -0.238 0.000 2.435 244 A HA 0.944 5.265 4.320 0.002 0.000 0.304 244 A C -0.816 176.462 177.584 -0.510 0.000 1.064 244 A CA -0.598 51.207 52.037 -0.387 0.000 0.727 244 A CB 2.098 20.829 19.000 -0.448 0.000 1.284 244 A HN 1.379 nan 8.150 nan 0.000 0.415 245 V N -1.387 118.160 119.914 -0.613 0.000 2.769 245 V HA 0.885 5.007 4.120 0.002 0.000 0.312 245 V C -1.171 174.555 176.094 -0.614 0.000 1.061 245 V CA -0.878 61.105 62.300 -0.530 0.000 0.931 245 V CB 1.273 32.839 31.823 -0.428 0.000 1.010 245 V HN 0.669 nan 8.190 nan 0.000 0.433 246 F N 3.261 123.065 119.950 -0.243 0.000 2.430 246 F HA 0.689 5.217 4.527 0.002 0.000 0.362 246 F C -0.231 175.463 175.800 -0.176 0.000 1.103 246 F CA -0.470 57.458 58.000 -0.119 0.000 1.045 246 F CB 1.157 40.078 39.000 -0.133 0.000 1.276 246 F HN 0.402 nan 8.300 nan 0.000 0.444 247 F N 1.284 121.283 119.950 0.081 0.000 2.370 247 F HA 0.793 5.322 4.527 0.002 0.000 0.319 247 F C 0.844 176.429 175.800 -0.358 0.000 1.129 247 F CA -0.336 57.607 58.000 -0.094 0.000 1.109 247 F CB 1.551 40.489 39.000 -0.103 0.000 1.262 247 F HN 0.549 nan 8.300 nan 0.000 0.534 248 G N 0.888 109.588 108.800 -0.167 0.000 2.376 248 G HA2 0.300 4.261 3.960 0.002 0.000 0.302 248 G HA3 0.300 4.261 3.960 0.002 0.000 0.302 248 G C -1.566 173.380 174.900 0.077 0.000 1.586 248 G CA -1.162 43.851 45.100 -0.144 0.000 0.907 248 G HN 0.601 nan 8.290 nan 0.000 0.655 249 L N 0.366 121.723 121.223 0.223 0.000 2.505 249 L HA 0.544 4.885 4.340 0.002 0.000 0.226 249 L C 1.615 178.598 176.870 0.188 0.000 1.211 249 L CA -0.487 54.516 54.840 0.271 0.000 0.828 249 L CB 0.753 42.938 42.059 0.210 0.000 1.331 249 L HN 0.608 nan 8.230 nan 0.000 0.513 250 S N -0.310 115.533 115.700 0.237 0.000 2.549 250 S HA 0.283 4.754 4.470 0.002 0.000 0.286 250 S C 0.886 175.545 174.600 0.099 0.000 1.314 250 S CA 0.380 58.691 58.200 0.185 0.000 1.062 250 S CB 0.090 63.416 63.200 0.210 0.000 0.865 250 S HN 0.920 nan 8.310 nan 0.000 0.498 251 G N 3.117 111.953 108.800 0.060 0.000 2.162 251 G HA2 -0.302 3.660 3.960 0.002 0.000 0.260 251 G HA3 -0.302 3.660 3.960 0.002 0.000 0.260 251 G C 0.747 175.647 174.900 0.002 0.000 0.976 251 G CA 1.047 46.164 45.100 0.028 0.000 0.655 251 G HN 1.286 nan 8.290 nan 0.000 0.533 252 T N -2.464 112.089 114.554 -0.001 0.000 3.113 252 T HA 0.441 4.792 4.350 0.002 0.000 0.256 252 T C 2.140 176.804 174.700 -0.060 0.000 1.131 252 T CA 1.595 63.680 62.100 -0.024 0.000 1.074 252 T CB 0.420 69.289 68.868 0.002 0.000 0.944 252 T HN 2.150 nan 8.240 nan 0.000 0.516 253 G N 1.184 109.939 108.800 -0.075 0.000 2.183 253 G HA2 -0.198 3.764 3.960 0.002 0.000 0.168 253 G HA3 -0.198 3.764 3.960 0.002 0.000 0.168 253 G C 0.785 175.593 174.900 -0.155 0.000 1.008 253 G CA 0.129 45.161 45.100 -0.113 0.000 0.677 253 G HN 0.460 nan 8.290 nan 0.000 0.498 254 K N -0.060 120.257 120.400 -0.138 0.000 2.020 254 K HA -0.105 4.216 4.320 0.002 0.000 0.212 254 K C 2.497 178.967 176.600 -0.217 0.000 1.050 254 K CA 2.052 58.233 56.287 -0.176 0.000 0.929 254 K CB -0.312 32.092 32.500 -0.160 0.000 0.714 254 K HN 0.341 nan 8.250 nan 0.000 0.443 255 T N 0.434 114.893 114.554 -0.157 0.000 2.851 255 T HA -0.078 4.273 4.350 0.002 0.000 0.262 255 T C 1.994 176.605 174.700 -0.149 0.000 1.043 255 T CA 1.506 63.522 62.100 -0.139 0.000 1.140 255 T CB -0.279 68.530 68.868 -0.098 0.000 0.872 255 T HN 0.245 nan 8.240 nan 0.000 0.446 256 T N 2.507 116.974 114.554 -0.144 0.000 2.684 256 T HA 0.016 4.368 4.350 0.002 0.000 0.267 256 T C 1.865 176.451 174.700 -0.190 0.000 1.036 256 T CA 1.033 63.048 62.100 -0.141 0.000 1.148 256 T CB -0.377 68.415 68.868 -0.126 0.000 0.863 256 T HN 0.253 nan 8.240 nan 0.000 0.436 257 L N 1.187 122.250 121.223 -0.266 0.000 2.341 257 L HA 0.041 4.382 4.340 0.002 0.000 0.214 257 L C 2.757 179.313 176.870 -0.523 0.000 1.115 257 L CA 0.811 55.435 54.840 -0.359 0.000 0.820 257 L CB -0.451 41.379 42.059 -0.382 0.000 0.944 257 L HN 0.331 nan 8.230 nan 0.000 0.452 258 S N -2.041 113.317 115.700 -0.570 0.000 2.436 258 S HA -0.061 4.411 4.470 0.002 0.000 0.228 258 S C 1.193 175.636 174.600 -0.261 0.000 1.014 258 S CA 0.336 58.207 58.200 -0.548 0.000 0.950 258 S CB -0.628 62.317 63.200 -0.425 0.000 0.784 258 S HN 0.252 nan 8.310 nan 0.000 0.504 259 T N 3.680 118.118 114.554 -0.195 0.000 3.182 259 T HA 0.289 4.640 4.350 0.002 0.000 0.274 259 T C -0.786 173.843 174.700 -0.119 0.000 0.997 259 T CA -0.061 61.972 62.100 -0.112 0.000 1.082 259 T CB -0.238 68.585 68.868 -0.075 0.000 1.005 259 T HN 0.344 nan 8.240 nan 0.000 0.688 260 D N 3.643 123.978 120.400 -0.108 0.000 2.492 260 D HA 0.277 4.918 4.640 0.002 0.000 0.248 260 D C -1.471 174.793 176.300 -0.060 0.000 1.101 260 D CA -2.529 51.415 54.000 -0.093 0.000 0.840 260 D CB 2.275 43.012 40.800 -0.104 0.000 1.209 260 D HN 0.062 nan 8.370 nan 0.000 0.524 261 P HA -0.139 nan 4.420 nan 0.000 0.221 261 P C 0.453 177.733 177.300 -0.034 0.000 1.145 261 P CA 0.916 63.990 63.100 -0.042 0.000 0.795 261 P CB 0.438 32.112 31.700 -0.044 0.000 0.775 262 K N -0.908 119.471 120.400 -0.035 0.000 2.404 262 K HA 0.157 4.478 4.320 0.002 0.000 0.194 262 K C 0.869 177.458 176.600 -0.020 0.000 1.023 262 K CA 0.120 56.391 56.287 -0.026 0.000 1.094 262 K CB 0.401 32.884 32.500 -0.027 0.000 0.841 262 K HN 0.147 nan 8.250 nan 0.000 0.523 263 R N 0.148 120.636 120.500 -0.021 0.000 2.739 263 R HA 0.340 4.682 4.340 0.002 0.000 0.271 263 R C -1.003 175.289 176.300 -0.012 0.000 1.010 263 R CA -0.916 55.177 56.100 -0.012 0.000 0.897 263 R CB 1.847 32.147 30.300 0.000 0.000 1.236 263 R HN -0.068 nan 8.270 nan 0.000 0.466 264 R N 1.300 121.796 120.500 -0.006 0.000 2.265 264 R HA 0.204 4.545 4.340 0.002 0.000 0.314 264 R C -0.467 175.834 176.300 0.001 0.000 1.053 264 R CA -0.695 55.404 56.100 -0.000 0.000 0.931 264 R CB 0.613 30.916 30.300 0.005 0.000 1.024 264 R HN 0.234 nan 8.270 nan 0.000 0.457 265 L N 4.506 125.732 121.223 0.004 0.000 2.410 265 L HA 0.109 4.450 4.340 0.002 0.000 0.273 265 L C 0.590 177.477 176.870 0.028 0.000 1.144 265 L CA 0.723 55.566 54.840 0.006 0.000 0.863 265 L CB 0.560 42.624 42.059 0.008 0.000 1.140 265 L HN 0.716 nan 8.230 nan 0.000 0.463 266 I N 3.293 123.882 120.570 0.030 0.000 2.556 266 I HA 0.320 4.492 4.170 0.002 0.000 0.251 266 I C 1.086 177.304 176.117 0.168 0.000 1.105 266 I CA 0.653 61.998 61.300 0.075 0.000 1.436 266 I CB -0.071 37.943 38.000 0.023 0.000 1.139 266 I HN 0.744 nan 8.210 nan 0.000 0.438 267 G N 0.118 109.061 108.800 0.238 0.000 2.576 267 G HA2 0.232 4.193 3.960 0.002 0.000 0.290 267 G HA3 0.232 4.193 3.960 0.002 0.000 0.290 267 G C -1.201 173.803 174.900 0.174 0.000 1.442 267 G CA -0.003 45.237 45.100 0.234 0.000 0.792 267 G HN 0.141 nan 8.290 nan 0.000 0.491 268 D N -1.683 118.738 120.400 0.035 0.000 2.469 268 D HA 0.183 4.824 4.640 0.002 0.000 0.213 268 D C 0.467 176.727 176.300 -0.067 0.000 1.135 268 D CA 0.416 54.397 54.000 -0.031 0.000 0.834 268 D CB 1.420 42.169 40.800 -0.086 0.000 1.009 268 D HN 0.394 nan 8.370 nan 0.000 0.507 269 D N -0.415 119.924 120.400 -0.102 0.000 1.979 269 D HA 0.061 4.702 4.640 0.002 0.000 0.399 269 D C -0.697 175.391 176.300 -0.353 0.000 1.016 269 D CA 0.204 54.085 54.000 -0.198 0.000 0.928 269 D CB 0.732 41.406 40.800 -0.209 0.000 1.739 269 D HN 0.044 nan 8.370 nan 0.000 0.537 270 E N -0.184 119.654 120.200 -0.604 0.000 2.265 270 E HA 0.481 4.832 4.350 0.002 0.000 0.262 270 E C -1.370 174.460 176.600 -1.282 0.000 0.889 270 E CA -0.574 55.278 56.400 -0.913 0.000 0.789 270 E CB 1.842 30.933 29.700 -1.016 0.000 1.221 270 E HN 0.193 nan 8.360 nan 0.000 0.414 271 H N 0.159 118.628 119.070 -1.001 0.000 2.980 271 H HA 0.654 5.212 4.556 0.002 0.000 0.367 271 H C -0.166 174.564 175.328 -0.997 0.000 1.206 271 H CA -0.841 54.581 56.048 -1.044 0.000 1.126 271 H CB 2.113 31.535 29.762 -0.566 0.000 1.838 271 H HN 0.554 nan 8.280 nan 0.000 0.552 272 G N -0.231 108.015 108.800 -0.923 0.000 2.489 272 G HA2 0.397 4.358 3.960 0.002 0.000 0.327 272 G HA3 0.397 4.358 3.960 0.002 0.000 0.327 272 G C -1.705 173.064 174.900 -0.219 0.000 1.189 272 G CA -0.552 44.228 45.100 -0.532 0.000 0.962 272 G HN 0.470 nan 8.290 nan 0.000 0.486 273 W N 2.668 123.997 121.300 0.048 0.000 2.591 273 W HA 0.395 5.057 4.660 0.002 0.000 0.311 273 W C -1.085 175.611 176.519 0.294 0.000 1.003 273 W CA -1.723 55.731 57.345 0.181 0.000 1.332 273 W CB 1.098 30.648 29.460 0.149 0.000 1.272 273 W HN 0.780 nan 8.180 nan 0.000 0.412 274 D N 1.336 122.168 120.400 0.721 0.000 2.589 274 D HA 0.252 4.893 4.640 0.002 0.000 0.268 274 D C 0.786 177.334 176.300 0.413 0.000 1.182 274 D CA -0.181 54.094 54.000 0.460 0.000 1.087 274 D CB 0.605 41.634 40.800 0.382 0.000 1.186 274 D HN 0.033 nan 8.370 nan 0.000 0.620 275 D N -0.883 119.684 120.400 0.278 0.000 2.221 275 D HA -0.109 4.533 4.640 0.002 0.000 0.204 275 D C 0.927 177.439 176.300 0.353 0.000 0.982 275 D CA 1.060 55.230 54.000 0.283 0.000 0.857 275 D CB -0.048 40.846 40.800 0.157 0.000 0.934 275 D HN 0.362 nan 8.370 nan 0.000 0.475 276 D N -0.754 119.761 120.400 0.191 0.000 2.301 276 D HA 0.194 4.836 4.640 0.002 0.000 0.206 276 D C 1.395 177.528 176.300 -0.279 0.000 0.979 276 D CA 0.937 54.964 54.000 0.044 0.000 0.874 276 D CB 1.218 42.037 40.800 0.032 0.000 0.968 276 D HN 0.271 nan 8.370 nan 0.000 0.510 277 G N -0.400 108.286 108.800 -0.190 0.000 2.373 277 G HA2 0.104 4.065 3.960 0.002 0.000 0.250 277 G HA3 0.104 4.065 3.960 0.002 0.000 0.250 277 G C -1.611 173.295 174.900 0.009 0.000 1.304 277 G CA -0.568 44.337 45.100 -0.325 0.000 0.948 277 G HN -0.033 nan 8.290 nan 0.000 0.474 278 V N 1.362 121.158 119.914 -0.196 0.000 2.407 278 V HA 0.707 4.828 4.120 0.002 0.000 0.278 278 V C -0.288 175.875 176.094 0.116 0.000 1.037 278 V CA -0.183 62.017 62.300 -0.168 0.000 0.900 278 V CB 0.300 31.849 31.823 -0.455 0.000 0.983 278 V HN 0.979 nan 8.190 nan 0.000 0.459 279 F N 2.282 122.287 119.950 0.091 0.000 2.565 279 F HA 0.669 5.197 4.527 0.003 0.000 0.313 279 F C -0.444 175.460 175.800 0.174 0.000 1.091 279 F CA -1.230 56.858 58.000 0.147 0.000 0.915 279 F CB 1.364 40.456 39.000 0.153 0.000 1.208 279 F HN 0.348 nan 8.300 nan 0.000 0.453 280 N N 2.243 121.068 118.700 0.208 0.000 2.525 280 N HA 0.233 4.974 4.740 0.002 0.000 0.271 280 N C 0.076 175.674 175.510 0.146 0.000 1.194 280 N CA -0.600 52.335 53.050 -0.192 0.000 0.964 280 N CB 0.480 38.911 38.487 -0.094 0.000 1.126 280 N HN 0.815 nan 8.380 nan 0.000 0.452 281 F N 0.160 119.975 119.950 -0.225 0.000 2.619 281 F HA 0.134 4.662 4.527 0.002 0.000 0.293 281 F C 0.782 176.550 175.800 -0.054 0.000 1.119 281 F CA -0.077 57.907 58.000 -0.026 0.000 1.445 281 F CB 0.547 39.523 39.000 -0.040 0.000 1.119 281 F HN 0.337 nan 8.300 nan 0.000 0.573 282 E N -0.500 119.688 120.200 -0.019 0.000 2.243 282 E HA 0.380 4.731 4.350 0.002 0.000 0.260 282 E C 0.293 176.852 176.600 -0.069 0.000 0.985 282 E CA -0.485 55.826 56.400 -0.149 0.000 0.858 282 E CB 1.380 30.873 29.700 -0.343 0.000 1.210 282 E HN 0.050 nan 8.360 nan 0.000 0.411 283 G N -0.101 108.642 108.800 -0.096 0.000 3.651 283 G HA2 0.459 4.421 3.960 0.002 0.000 0.279 283 G HA3 0.459 4.421 3.960 0.002 0.000 0.279 283 G C 0.067 174.910 174.900 -0.095 0.000 1.024 283 G CA 0.268 45.358 45.100 -0.016 0.000 0.813 283 G HN 0.534 nan 8.290 nan 0.000 0.518 284 G N -1.354 107.320 108.800 -0.210 0.000 2.649 284 G HA2 0.459 4.420 3.960 0.002 0.000 0.290 284 G HA3 0.459 4.420 3.960 0.002 0.000 0.290 284 G C -1.528 173.156 174.900 -0.360 0.000 1.426 284 G CA -0.472 44.455 45.100 -0.289 0.000 0.794 284 G HN 0.237 nan 8.290 nan 0.000 0.483 285 C N -0.782 118.203 119.300 -0.525 0.000 2.561 285 C HA 0.673 5.135 4.460 0.002 0.000 0.319 285 C C -1.127 173.466 174.990 -0.662 0.000 1.198 285 C CA -0.607 58.084 59.018 -0.545 0.000 1.665 285 C CB 1.235 28.698 27.740 -0.462 0.000 2.258 285 C HN 0.631 nan 8.230 nan 0.000 0.493 286 Y N 2.246 122.236 120.300 -0.517 0.000 2.863 286 Y HA 0.587 5.138 4.550 0.002 0.000 0.348 286 Y C 0.270 176.038 175.900 -0.220 0.000 1.028 286 Y CA -0.790 57.085 58.100 -0.375 0.000 1.213 286 Y CB 0.034 38.346 38.460 -0.245 0.000 1.120 286 Y HN 0.854 nan 8.280 nan 0.000 0.598 287 A N 4.556 127.223 122.820 -0.254 0.000 2.340 287 A HA 0.457 4.778 4.320 0.002 0.000 0.268 287 A C -0.136 177.328 177.584 -0.201 0.000 1.100 287 A CA -0.683 51.261 52.037 -0.155 0.000 0.803 287 A CB 0.426 19.438 19.000 0.020 0.000 1.043 287 A HN 0.684 nan 8.150 nan 0.000 0.488 288 K N 0.553 120.865 120.400 -0.147 0.000 2.218 288 K HA 0.330 4.652 4.320 0.002 0.000 0.276 288 K C 0.660 177.220 176.600 -0.067 0.000 1.022 288 K CA 0.500 56.716 56.287 -0.117 0.000 0.946 288 K CB 0.746 33.200 32.500 -0.076 0.000 1.000 288 K HN 0.806 nan 8.250 nan 0.000 0.468 289 T N -1.031 113.510 114.554 -0.021 0.000 3.040 289 T HA 0.119 4.470 4.350 0.002 0.000 0.266 289 T C 0.519 175.273 174.700 0.091 0.000 1.005 289 T CA -0.449 61.667 62.100 0.026 0.000 0.906 289 T CB -0.018 68.956 68.868 0.176 0.000 1.082 289 T HN 0.348 nan 8.240 nan 0.000 0.531 290 I N 2.988 123.595 120.570 0.062 0.000 2.662 290 I HA 0.186 4.358 4.170 0.002 0.000 0.285 290 I C 0.565 176.716 176.117 0.057 0.000 1.161 290 I CA 0.192 61.538 61.300 0.076 0.000 1.415 290 I CB -0.293 37.734 38.000 0.046 0.000 1.385 290 I HN 0.355 nan 8.210 nan 0.000 0.552 291 K N 3.892 124.348 120.400 0.094 0.000 3.088 291 K HA -0.222 4.099 4.320 0.002 0.000 0.273 291 K C -0.088 176.513 176.600 0.001 0.000 1.111 291 K CA 0.282 56.607 56.287 0.063 0.000 0.803 291 K CB -1.678 30.843 32.500 0.036 0.000 1.226 291 K HN 0.513 nan 8.250 nan 0.000 0.485 292 L N 1.266 122.454 121.223 -0.058 0.000 2.578 292 L HA 0.010 4.351 4.340 0.002 0.000 0.279 292 L C 0.254 177.018 176.870 -0.177 0.000 1.227 292 L CA 1.036 55.750 54.840 -0.211 0.000 0.900 292 L CB 1.088 42.811 42.059 -0.561 0.000 1.144 292 L HN 0.181 nan 8.230 nan 0.000 0.496 293 S N 4.629 120.243 115.700 -0.144 0.000 2.530 293 S HA 0.280 4.752 4.470 0.002 0.000 0.322 293 S C 0.894 175.375 174.600 -0.198 0.000 1.085 293 S CA -0.686 57.425 58.200 -0.147 0.000 1.096 293 S CB 0.793 63.929 63.200 -0.107 0.000 0.988 293 S HN 0.860 nan 8.310 nan 0.000 0.466 294 K N 3.341 123.527 120.400 -0.357 0.000 2.103 294 K HA -0.147 4.174 4.320 0.002 0.000 0.207 294 K C 1.067 177.499 176.600 -0.281 0.000 1.048 294 K CA 1.927 57.894 56.287 -0.532 0.000 0.930 294 K CB -0.030 31.881 32.500 -0.982 0.000 0.716 294 K HN 0.604 nan 8.250 nan 0.000 0.444 295 E N 0.151 120.221 120.200 -0.217 0.000 2.072 295 E HA -0.094 4.258 4.350 0.002 0.000 0.191 295 E C 1.754 178.285 176.600 -0.115 0.000 0.985 295 E CA 1.335 57.648 56.400 -0.146 0.000 0.801 295 E CB -0.174 29.454 29.700 -0.119 0.000 0.750 295 E HN 0.433 nan 8.360 nan 0.000 0.452 296 A N 0.609 123.362 122.820 -0.112 0.000 1.930 296 A HA -0.039 4.282 4.320 0.002 0.000 0.215 296 A C 0.635 178.164 177.584 -0.091 0.000 1.176 296 A CA 0.796 52.777 52.037 -0.094 0.000 0.632 296 A CB 0.084 19.030 19.000 -0.090 0.000 0.819 296 A HN 0.122 nan 8.150 nan 0.000 0.445 297 E N -0.718 119.426 120.200 -0.093 0.000 3.374 297 E HA 0.185 4.537 4.350 0.002 0.000 0.223 297 E C -2.336 174.233 176.600 -0.052 0.000 1.210 297 E CA -1.750 54.605 56.400 -0.074 0.000 0.987 297 E CB 1.234 30.891 29.700 -0.072 0.000 1.322 297 E HN 0.231 nan 8.360 nan 0.000 0.404 298 P HA -0.198 nan 4.420 nan 0.000 0.215 298 P C 0.922 178.215 177.300 -0.012 0.000 1.157 298 P CA 1.237 64.311 63.100 -0.043 0.000 0.868 298 P CB 0.409 32.073 31.700 -0.060 0.000 0.788 299 E N -0.453 119.722 120.200 -0.041 0.000 2.038 299 E HA -0.148 4.203 4.350 0.002 0.000 0.195 299 E C 2.083 178.624 176.600 -0.099 0.000 1.000 299 E CA 1.066 57.429 56.400 -0.061 0.000 0.803 299 E CB -1.113 28.551 29.700 -0.060 0.000 0.750 299 E HN 0.228 nan 8.360 nan 0.000 0.448 300 I N -0.163 120.361 120.570 -0.077 0.000 2.226 300 I HA -0.293 3.878 4.170 0.002 0.000 0.245 300 I C 2.196 178.227 176.117 -0.144 0.000 1.100 300 I CA 1.250 62.486 61.300 -0.106 0.000 1.374 300 I CB -0.246 37.744 38.000 -0.018 0.000 1.057 300 I HN 0.151 nan 8.210 nan 0.000 0.413 301 Y N 1.913 122.105 120.300 -0.179 0.000 2.181 301 Y HA -0.325 4.227 4.550 0.002 0.000 0.288 301 Y C 2.351 178.160 175.900 -0.151 0.000 1.146 301 Y CA 2.210 60.202 58.100 -0.180 0.000 1.164 301 Y CB -0.374 37.980 38.460 -0.175 0.000 0.982 301 Y HN 0.200 nan 8.280 nan 0.000 0.515 302 N N 0.313 119.022 118.700 0.015 0.000 2.381 302 N HA -0.129 4.612 4.740 0.002 0.000 0.182 302 N C 1.574 176.965 175.510 -0.198 0.000 1.025 302 N CA 1.051 54.070 53.050 -0.053 0.000 0.888 302 N CB -0.342 38.125 38.487 -0.032 0.000 0.965 302 N HN 0.412 nan 8.380 nan 0.000 0.438 303 A N -0.047 122.585 122.820 -0.312 0.000 2.119 303 A HA 0.141 4.462 4.320 0.002 0.000 0.216 303 A C 0.766 178.191 177.584 -0.265 0.000 1.152 303 A CA 0.168 51.941 52.037 -0.440 0.000 0.708 303 A CB -0.356 17.981 19.000 -1.104 0.000 0.805 303 A HN 0.321 nan 8.150 nan 0.000 0.460 304 I N 2.019 122.428 120.570 -0.269 0.000 2.293 304 I HA 0.218 4.389 4.170 0.002 0.000 0.299 304 I C 0.591 176.641 176.117 -0.112 0.000 1.153 304 I CA -0.054 61.151 61.300 -0.159 0.000 1.302 304 I CB -0.370 37.487 38.000 -0.238 0.000 1.460 304 I HN 0.474 nan 8.210 nan 0.000 0.552 305 R N 4.063 124.555 120.500 -0.013 0.000 2.909 305 R HA 0.493 4.835 4.340 0.002 0.000 0.262 305 R C -0.487 175.858 176.300 0.075 0.000 1.095 305 R CA -1.228 54.866 56.100 -0.010 0.000 0.965 305 R CB 0.786 31.030 30.300 -0.093 0.000 1.300 305 R HN 0.230 nan 8.270 nan 0.000 0.442 306 R N 0.592 121.125 120.500 0.055 0.000 2.494 306 R HA -0.102 4.239 4.340 0.002 0.000 0.291 306 R C -0.717 175.644 176.300 0.102 0.000 0.953 306 R CA 1.904 58.059 56.100 0.091 0.000 1.098 306 R CB -0.111 30.183 30.300 -0.010 0.000 0.911 306 R HN 0.805 nan 8.270 nan 0.000 0.407 307 D N -0.104 120.377 120.400 0.135 0.000 2.277 307 D HA -0.146 4.495 4.640 0.002 0.000 0.167 307 D C -0.540 175.823 176.300 0.106 0.000 0.974 307 D CA 1.593 55.589 54.000 -0.005 0.000 1.013 307 D CB -1.277 39.271 40.800 -0.421 0.000 1.086 307 D HN 0.677 nan 8.370 nan 0.000 0.498 308 A N 0.052 122.935 122.820 0.105 0.000 2.304 308 A HA 0.628 4.949 4.320 0.002 0.000 0.271 308 A C -0.225 177.361 177.584 0.004 0.000 1.091 308 A CA -0.142 51.911 52.037 0.028 0.000 0.812 308 A CB 0.745 19.803 19.000 0.096 0.000 1.056 308 A HN 0.238 nan 8.150 nan 0.000 0.489 309 L N 1.934 123.098 121.223 -0.099 0.000 2.377 309 L HA 0.495 4.837 4.340 0.002 0.000 0.270 309 L C -0.966 175.865 176.870 -0.064 0.000 0.991 309 L CA -0.091 54.647 54.840 -0.170 0.000 0.851 309 L CB 0.843 42.650 42.059 -0.421 0.000 1.218 309 L HN 0.628 nan 8.230 nan 0.000 0.420 310 L N 4.183 125.378 121.223 -0.047 0.000 2.397 310 L HA 0.362 4.704 4.340 0.002 0.000 0.271 310 L C 0.105 176.927 176.870 -0.080 0.000 1.148 310 L CA 0.100 54.925 54.840 -0.026 0.000 0.825 310 L CB 0.656 42.701 42.059 -0.024 0.000 1.117 310 L HN 0.573 nan 8.230 nan 0.000 0.456 311 E N 3.438 123.615 120.200 -0.039 0.000 2.191 311 E HA 0.247 4.598 4.350 0.002 0.000 0.263 311 E C -0.352 176.226 176.600 -0.036 0.000 0.881 311 E CA -0.585 55.775 56.400 -0.066 0.000 0.757 311 E CB 1.144 30.865 29.700 0.035 0.000 1.147 311 E HN 0.559 nan 8.360 nan 0.000 0.414 312 N N -0.256 118.400 118.700 -0.073 0.000 2.815 312 N HA -0.173 4.568 4.740 0.002 0.000 0.247 312 N C 0.244 175.727 175.510 -0.045 0.000 1.030 312 N CA 1.230 54.254 53.050 -0.044 0.000 0.881 312 N CB -1.682 36.804 38.487 -0.001 0.000 1.134 312 N HN 0.418 nan 8.380 nan 0.000 0.582 313 V N -0.518 119.360 119.914 -0.060 0.000 2.924 313 V HA 0.454 4.576 4.120 0.002 0.000 0.305 313 V C 1.243 177.266 176.094 -0.119 0.000 1.073 313 V CA -0.106 62.143 62.300 -0.085 0.000 1.098 313 V CB 1.071 32.811 31.823 -0.138 0.000 1.000 313 V HN 0.318 nan 8.190 nan 0.000 0.484 314 T N 1.647 116.125 114.554 -0.127 0.000 2.761 314 T HA 0.576 4.927 4.350 0.002 0.000 0.296 314 T C -0.289 174.318 174.700 -0.155 0.000 0.934 314 T CA -0.559 61.471 62.100 -0.117 0.000 1.091 314 T CB 0.661 69.476 68.868 -0.088 0.000 0.896 314 T HN 0.809 nan 8.240 nan 0.000 0.515 315 V N 4.725 124.561 119.914 -0.129 0.000 2.384 315 V HA 0.435 4.557 4.120 0.002 0.000 0.287 315 V C 0.676 176.713 176.094 -0.095 0.000 1.020 315 V CA -1.052 61.171 62.300 -0.129 0.000 0.850 315 V CB 1.181 32.934 31.823 -0.117 0.000 0.987 315 V HN 0.853 nan 8.190 nan 0.000 0.436 316 R N 2.342 122.790 120.500 -0.087 0.000 2.583 316 R HA 0.440 4.782 4.340 0.002 0.000 0.268 316 R C 1.729 177.998 176.300 -0.052 0.000 1.101 316 R CA 0.311 56.373 56.100 -0.063 0.000 1.180 316 R CB 0.432 30.700 30.300 -0.054 0.000 1.128 316 R HN 0.868 nan 8.270 nan 0.000 0.568 317 E N 1.411 121.586 120.200 -0.041 0.000 2.114 317 E HA -0.253 4.098 4.350 0.002 0.000 0.199 317 E C 1.074 177.656 176.600 -0.030 0.000 1.008 317 E CA 2.104 58.484 56.400 -0.034 0.000 0.810 317 E CB -0.846 28.838 29.700 -0.027 0.000 0.739 317 E HN 0.821 nan 8.360 nan 0.000 0.456 318 D N -2.021 118.362 120.400 -0.027 0.000 2.336 318 D HA 0.280 4.921 4.640 0.002 0.000 0.229 318 D C 1.415 177.701 176.300 -0.023 0.000 1.061 318 D CA 0.906 54.894 54.000 -0.021 0.000 0.875 318 D CB -0.126 40.665 40.800 -0.015 0.000 0.904 318 D HN 0.924 nan 8.370 nan 0.000 0.525 319 G N 0.190 108.968 108.800 -0.035 0.000 2.176 319 G HA2 -0.289 3.673 3.960 0.002 0.000 0.253 319 G HA3 -0.289 3.673 3.960 0.002 0.000 0.253 319 G C 0.528 175.397 174.900 -0.053 0.000 0.979 319 G CA 0.499 45.575 45.100 -0.041 0.000 0.641 319 G HN 0.782 nan 8.290 nan 0.000 0.530 320 T N -0.414 114.110 114.554 -0.051 0.000 2.918 320 T HA 0.634 4.986 4.350 0.002 0.000 0.302 320 T C 0.480 175.105 174.700 -0.125 0.000 1.045 320 T CA -0.320 61.745 62.100 -0.059 0.000 1.114 320 T CB 1.823 70.672 68.868 -0.031 0.000 0.965 320 T HN 0.506 nan 8.240 nan 0.000 0.540 321 I N 2.127 122.577 120.570 -0.199 0.000 2.359 321 I HA 0.256 4.427 4.170 0.002 0.000 0.294 321 I C 0.040 175.919 176.117 -0.397 0.000 0.987 321 I CA -0.697 60.352 61.300 -0.418 0.000 1.225 321 I CB 1.398 38.893 38.000 -0.842 0.000 1.366 321 I HN 0.670 nan 8.210 nan 0.000 0.466 322 D N 6.081 126.297 120.400 -0.308 0.000 2.499 322 D HA 0.183 4.825 4.640 0.002 0.000 0.225 322 D C 0.638 176.858 176.300 -0.133 0.000 1.124 322 D CA -0.306 53.605 54.000 -0.149 0.000 0.938 322 D CB 0.294 41.045 40.800 -0.081 0.000 1.014 322 D HN 0.274 nan 8.370 nan 0.000 0.517 323 F N 0.785 120.746 119.950 0.019 0.000 2.333 323 F HA -0.067 4.462 4.527 0.002 0.000 0.300 323 F C 1.873 177.679 175.800 0.011 0.000 1.083 323 F CA 0.663 58.674 58.000 0.019 0.000 1.395 323 F CB 0.088 39.115 39.000 0.044 0.000 1.056 323 F HN 0.299 nan 8.300 nan 0.000 0.529 324 D N -0.715 119.786 120.400 0.169 0.000 2.347 324 D HA -0.083 4.558 4.640 0.002 0.000 0.213 324 D C 0.433 176.767 176.300 0.056 0.000 0.985 324 D CA 0.584 54.644 54.000 0.099 0.000 0.879 324 D CB -0.343 40.500 40.800 0.073 0.000 0.919 324 D HN 0.155 nan 8.370 nan 0.000 0.526 325 D N 0.107 120.528 120.400 0.035 0.000 2.338 325 D HA 0.187 4.828 4.640 0.002 0.000 0.255 325 D C 1.013 177.320 176.300 0.012 0.000 1.237 325 D CA -0.026 53.980 54.000 0.010 0.000 0.883 325 D CB 0.775 41.567 40.800 -0.014 0.000 1.087 325 D HN 0.042 nan 8.370 nan 0.000 0.485 326 G N 1.861 110.668 108.800 0.012 0.000 3.575 326 G HA2 -0.029 3.932 3.960 0.002 0.000 0.273 326 G HA3 -0.029 3.932 3.960 0.002 0.000 0.273 326 G C 1.318 176.217 174.900 -0.003 0.000 1.053 326 G CA 0.259 45.365 45.100 0.009 0.000 0.803 326 G HN 0.461 nan 8.290 nan 0.000 0.528 327 S N 0.290 115.985 115.700 -0.008 0.000 2.400 327 S HA -0.133 4.339 4.470 0.002 0.000 0.232 327 S C 1.946 176.534 174.600 -0.020 0.000 1.025 327 S CA 1.502 59.694 58.200 -0.014 0.000 0.993 327 S CB -0.021 63.169 63.200 -0.016 0.000 0.808 327 S HN 0.435 nan 8.310 nan 0.000 0.478 328 K N 0.812 121.200 120.400 -0.021 0.000 2.078 328 K HA 0.091 4.413 4.320 0.002 0.000 0.203 328 K C 0.551 177.135 176.600 -0.027 0.000 1.043 328 K CA 1.287 57.559 56.287 -0.026 0.000 0.960 328 K CB 0.170 32.656 32.500 -0.024 0.000 0.761 328 K HN 0.369 nan 8.250 nan 0.000 0.448 329 T N -1.050 113.493 114.554 -0.018 0.000 2.889 329 T HA 0.082 4.433 4.350 0.002 0.000 0.315 329 T C -0.500 174.200 174.700 -0.001 0.000 1.291 329 T CA -0.734 61.357 62.100 -0.016 0.000 1.028 329 T CB 1.765 70.623 68.868 -0.017 0.000 1.235 329 T HN 0.298 nan 8.240 nan 0.000 0.491 330 E N 1.882 122.082 120.200 -0.000 0.000 2.385 330 E HA 0.045 4.396 4.350 0.002 0.000 0.194 330 E C 0.707 177.317 176.600 0.016 0.000 1.013 330 E CA 0.310 56.717 56.400 0.012 0.000 0.866 330 E CB 0.112 29.819 29.700 0.012 0.000 0.832 330 E HN 0.469 nan 8.360 nan 0.000 0.500 331 N N 1.425 120.132 118.700 0.012 0.000 2.597 331 N HA -0.015 4.726 4.740 0.002 0.000 0.269 331 N C -1.080 174.447 175.510 0.028 0.000 1.204 331 N CA 0.042 53.104 53.050 0.019 0.000 0.947 331 N CB 0.003 38.502 38.487 0.021 0.000 1.258 331 N HN 0.071 nan 8.380 nan 0.000 0.508 332 T N -1.346 113.222 114.554 0.023 0.000 2.930 332 T HA 0.304 4.655 4.350 0.002 0.000 0.306 332 T C 0.334 175.028 174.700 -0.010 0.000 1.045 332 T CA -0.321 61.796 62.100 0.029 0.000 1.134 332 T CB 1.185 70.085 68.868 0.053 0.000 0.961 332 T HN 0.078 nan 8.240 nan 0.000 0.545 333 R N 0.861 121.345 120.500 -0.027 0.000 2.831 333 R HA 0.809 5.151 4.340 0.002 0.000 0.266 333 R C -1.565 174.707 176.300 -0.047 0.000 1.051 333 R CA -0.983 55.025 56.100 -0.153 0.000 0.943 333 R CB 2.178 32.203 30.300 -0.458 0.000 1.228 333 R HN 0.572 nan 8.270 nan 0.000 0.467 334 V N 1.034 120.905 119.914 -0.071 0.000 2.711 334 V HA 0.420 4.541 4.120 0.002 0.000 0.304 334 V C -0.968 175.140 176.094 0.024 0.000 1.097 334 V CA -0.356 61.971 62.300 0.046 0.000 0.906 334 V CB 2.072 33.964 31.823 0.114 0.000 1.015 334 V HN 0.948 nan 8.190 nan 0.000 0.427 335 S N 6.416 122.131 115.700 0.025 0.000 2.593 335 S HA 0.965 5.437 4.470 0.002 0.000 0.297 335 S C -1.011 173.456 174.600 -0.223 0.000 1.112 335 S CA -0.480 57.603 58.200 -0.195 0.000 1.043 335 S CB 1.813 64.829 63.200 -0.306 0.000 1.054 335 S HN 1.544 nan 8.310 nan 0.000 0.516 336 Y N -2.780 117.356 120.300 -0.273 0.000 2.592 336 Y HA 0.705 5.256 4.550 0.002 0.000 0.334 336 Y C -3.551 172.049 175.900 -0.501 0.000 1.136 336 Y CA -2.883 54.942 58.100 -0.458 0.000 1.042 336 Y CB -0.030 38.145 38.460 -0.475 0.000 1.325 336 Y HN 0.414 nan 8.280 nan 0.000 0.457 337 P HA 0.141 nan 4.420 nan 0.000 0.266 337 P C 1.023 178.105 177.300 -0.364 0.000 1.195 337 P CA 0.021 62.835 63.100 -0.477 0.000 0.768 337 P CB 1.048 32.228 31.700 -0.867 0.000 0.838 338 I N 3.109 123.576 120.570 -0.171 0.000 2.423 338 I HA -0.288 3.883 4.170 0.002 0.000 0.254 338 I C 1.449 177.594 176.117 0.047 0.000 1.151 338 I CA 1.325 62.622 61.300 -0.005 0.000 1.421 338 I CB -0.143 37.873 38.000 0.026 0.000 1.079 338 I HN 0.411 nan 8.210 nan 0.000 0.431 339 Y N -1.533 118.855 120.300 0.145 0.000 2.680 339 Y HA -0.094 4.458 4.550 0.002 0.000 0.303 339 Y C 1.986 177.978 175.900 0.153 0.000 1.166 339 Y CA 0.616 58.794 58.100 0.129 0.000 1.344 339 Y CB -1.921 36.606 38.460 0.112 0.000 1.002 339 Y HN 0.265 nan 8.280 nan 0.000 0.537 340 H N 0.123 119.067 119.070 -0.210 0.000 2.559 340 H HA 0.109 4.667 4.556 0.002 0.000 0.273 340 H C -0.084 175.135 175.328 -0.182 0.000 1.000 340 H CA -0.033 55.891 56.048 -0.207 0.000 1.195 340 H CB 0.443 29.981 29.762 -0.373 0.000 1.368 340 H HN 0.191 nan 8.280 nan 0.000 0.592 341 I N 1.467 122.049 120.570 0.020 0.000 2.336 341 I HA -0.033 4.139 4.170 0.002 0.000 0.292 341 I C 0.774 176.908 176.117 0.028 0.000 0.991 341 I CA -0.359 60.935 61.300 -0.010 0.000 1.227 341 I CB 1.589 39.607 38.000 0.030 0.000 1.366 341 I HN 0.097 nan 8.210 nan 0.000 0.466 342 D N 3.726 124.127 120.400 0.002 0.000 2.084 342 D HA -0.162 4.479 4.640 0.002 0.000 0.194 342 D C 0.938 177.251 176.300 0.022 0.000 0.990 342 D CA 1.717 55.725 54.000 0.014 0.000 0.826 342 D CB 0.121 40.916 40.800 -0.008 0.000 0.971 342 D HN 0.405 nan 8.370 nan 0.000 0.453 343 N N 0.629 119.335 118.700 0.009 0.000 3.124 343 N HA 0.153 4.894 4.740 0.002 0.000 0.284 343 N C -0.483 175.038 175.510 0.019 0.000 1.209 343 N CA -0.129 52.927 53.050 0.009 0.000 1.149 343 N CB -0.522 37.962 38.487 -0.005 0.000 1.434 343 N HN 0.221 nan 8.380 nan 0.000 0.529 344 I N -2.059 118.532 120.570 0.036 0.000 2.957 344 I HA 0.603 4.774 4.170 0.002 0.000 0.310 344 I C -0.466 175.679 176.117 0.046 0.000 1.063 344 I CA -1.236 60.091 61.300 0.046 0.000 1.033 344 I CB 1.513 39.555 38.000 0.071 0.000 1.230 344 I HN -0.284 nan 8.210 nan 0.000 0.447 345 V N 3.367 123.310 119.914 0.048 0.000 2.583 345 V HA 0.399 4.521 4.120 0.002 0.000 0.287 345 V C 0.125 176.256 176.094 0.061 0.000 1.051 345 V CA -0.074 62.254 62.300 0.046 0.000 1.010 345 V CB 0.680 32.528 31.823 0.042 0.000 0.988 345 V HN 0.947 nan 8.190 nan 0.000 0.478 346 K N 4.558 124.991 120.400 0.054 0.000 2.579 346 K HA 0.568 4.889 4.320 0.002 0.000 0.284 346 K C -2.320 174.308 176.600 0.047 0.000 0.990 346 K CA -1.216 55.108 56.287 0.061 0.000 0.880 346 K CB 1.173 33.714 32.500 0.067 0.000 1.488 346 K HN 0.302 nan 8.250 nan 0.000 0.425 347 P HA 0.042 nan 4.420 nan 0.000 0.237 347 P C -0.379 176.965 177.300 0.073 0.000 1.178 347 P CA 0.267 63.402 63.100 0.059 0.000 0.766 347 P CB 0.245 31.974 31.700 0.048 0.000 0.876 348 V N 0.357 120.312 119.914 0.069 0.000 2.588 348 V HA 0.167 4.288 4.120 0.002 0.000 0.304 348 V C 0.276 176.424 176.094 0.090 0.000 1.042 348 V CA -0.545 61.803 62.300 0.080 0.000 0.877 348 V CB 1.926 33.785 31.823 0.060 0.000 0.996 348 V HN -0.099 nan 8.190 nan 0.000 0.425 349 S N 5.801 121.568 115.700 0.112 0.000 3.900 349 S HA 0.285 4.757 4.470 0.002 0.000 0.248 349 S C -0.008 174.684 174.600 0.154 0.000 1.310 349 S CA -0.275 57.997 58.200 0.119 0.000 0.915 349 S CB -0.759 62.510 63.200 0.115 0.000 1.588 349 S HN 0.822 nan 8.310 nan 0.000 0.472 350 K N -0.362 120.112 120.400 0.123 0.000 2.615 350 K HA 0.853 5.174 4.320 0.002 0.000 0.291 350 K C -1.063 175.572 176.600 0.059 0.000 1.017 350 K CA -1.156 55.212 56.287 0.136 0.000 0.882 350 K CB 1.141 33.748 32.500 0.179 0.000 1.522 350 K HN 0.233 nan 8.250 nan 0.000 0.412 351 A N 0.445 123.279 122.820 0.023 0.000 2.588 351 A HA 0.784 5.106 4.320 0.002 0.000 0.309 351 A C -0.349 177.193 177.584 -0.071 0.000 1.173 351 A CA -0.418 51.605 52.037 -0.024 0.000 0.631 351 A CB 0.422 19.396 19.000 -0.043 0.000 1.364 351 A HN 0.925 nan 8.150 nan 0.000 0.526 352 G N -1.065 107.687 108.800 -0.081 0.000 2.525 352 G HA2 0.474 4.436 3.960 0.002 0.000 0.276 352 G HA3 0.474 4.436 3.960 0.002 0.000 0.276 352 G C -0.228 174.554 174.900 -0.197 0.000 1.388 352 G CA -0.365 44.668 45.100 -0.113 0.000 1.050 352 G HN 0.672 nan 8.290 nan 0.000 0.520 353 H N -0.308 118.785 119.070 0.039 0.000 2.815 353 H HA 0.315 4.872 4.556 0.002 0.000 0.350 353 H C 0.792 176.043 175.328 -0.129 0.000 1.080 353 H CA 0.378 56.467 56.048 0.068 0.000 1.433 353 H CB 0.855 30.839 29.762 0.369 0.000 1.432 353 H HN 0.543 nan 8.280 nan 0.000 0.592 354 A N 2.411 124.993 122.820 -0.397 0.000 2.450 354 A HA 0.182 4.504 4.320 0.002 0.000 0.255 354 A C 1.221 178.806 177.584 0.001 0.000 1.096 354 A CA 0.008 51.822 52.037 -0.372 0.000 0.778 354 A CB 0.054 18.598 19.000 -0.760 0.000 1.031 354 A HN 0.856 nan 8.150 nan 0.000 0.494 355 T N -0.986 113.568 114.554 0.000 0.000 2.985 355 T HA 0.259 4.611 4.350 0.002 0.000 0.254 355 T C 0.369 175.099 174.700 0.050 0.000 1.021 355 T CA 0.107 62.247 62.100 0.066 0.000 0.957 355 T CB 0.147 69.046 68.868 0.051 0.000 1.047 355 T HN 0.435 nan 8.240 nan 0.000 0.511 356 K N 1.884 122.279 120.400 -0.009 0.000 2.502 356 K HA 0.621 4.943 4.320 0.002 0.000 0.254 356 K C -1.569 174.986 176.600 -0.076 0.000 0.947 356 K CA -0.510 55.788 56.287 0.019 0.000 0.834 356 K CB 2.757 35.225 32.500 -0.053 0.000 1.112 356 K HN 0.023 nan 8.250 nan 0.000 0.427 357 V N 5.319 125.228 119.914 -0.009 0.000 2.378 357 V HA 0.479 4.600 4.120 0.002 0.000 0.288 357 V C -0.006 176.036 176.094 -0.086 0.000 1.016 357 V CA -0.766 61.513 62.300 -0.036 0.000 0.840 357 V CB 1.324 33.164 31.823 0.029 0.000 0.994 357 V HN 0.585 nan 8.190 nan 0.000 0.431 358 I N 5.149 125.669 120.570 -0.082 0.000 2.378 358 I HA 0.470 4.641 4.170 0.002 0.000 0.291 358 I C -0.962 175.304 176.117 0.249 0.000 0.992 358 I CA -0.415 60.887 61.300 0.003 0.000 1.154 358 I CB 1.672 39.632 38.000 -0.067 0.000 1.315 358 I HN 0.358 nan 8.210 nan 0.000 0.448 359 F N 6.526 126.527 119.950 0.084 0.000 2.361 359 F HA 0.450 4.979 4.527 0.002 0.000 0.364 359 F C 0.112 175.879 175.800 -0.055 0.000 1.120 359 F CA -1.036 56.922 58.000 -0.070 0.000 1.102 359 F CB 0.723 39.755 39.000 0.052 0.000 1.183 359 F HN 0.135 nan 8.300 nan 0.000 0.476 360 L N 2.743 124.001 121.223 0.058 0.000 2.312 360 L HA 0.639 4.980 4.340 0.002 0.000 0.281 360 L C 0.426 177.327 176.870 0.053 0.000 1.070 360 L CA -0.295 54.580 54.840 0.059 0.000 0.805 360 L CB 1.735 43.813 42.059 0.032 0.000 1.174 360 L HN 0.567 nan 8.230 nan 0.000 0.434 361 T N 1.684 116.303 114.554 0.109 0.000 2.956 361 T HA 0.649 5.000 4.350 0.002 0.000 0.312 361 T C -1.272 173.482 174.700 0.090 0.000 1.151 361 T CA -0.438 61.747 62.100 0.143 0.000 1.024 361 T CB 1.570 70.620 68.868 0.304 0.000 1.140 361 T HN 0.644 nan 8.240 nan 0.000 0.473 362 A N 3.413 126.270 122.820 0.061 0.000 2.511 362 A HA 0.504 4.825 4.320 0.002 0.000 0.340 362 A C -0.229 177.531 177.584 0.293 0.000 1.396 362 A CA -0.520 51.562 52.037 0.075 0.000 0.887 362 A CB 0.091 19.114 19.000 0.040 0.000 1.145 362 A HN 0.745 nan 8.150 nan 0.000 0.497 363 D N 3.179 123.804 120.400 0.375 0.000 2.435 363 D HA 0.390 5.031 4.640 0.002 0.000 0.230 363 D C 1.238 177.945 176.300 0.678 0.000 1.215 363 D CA 0.503 54.830 54.000 0.545 0.000 0.947 363 D CB 0.813 41.953 40.800 0.567 0.000 1.048 363 D HN 0.459 nan 8.370 nan 0.000 0.512 364 A N 3.398 126.505 122.820 0.479 0.000 2.178 364 A HA -0.123 4.199 4.320 0.002 0.000 0.218 364 A C 1.603 179.183 177.584 -0.007 0.000 1.157 364 A CA 0.666 52.691 52.037 -0.019 0.000 0.689 364 A CB -0.620 18.149 19.000 -0.385 0.000 0.787 364 A HN 0.607 nan 8.150 nan 0.000 0.465 365 F N -0.437 119.655 119.950 0.236 0.000 2.558 365 F HA 0.234 4.762 4.527 0.002 0.000 0.298 365 F C 1.920 177.880 175.800 0.266 0.000 1.119 365 F CA 0.842 58.971 58.000 0.215 0.000 1.451 365 F CB -0.128 39.016 39.000 0.241 0.000 1.091 365 F HN 0.361 nan 8.300 nan 0.000 0.563 366 G N 0.527 109.629 108.800 0.503 0.000 2.273 366 G HA2 -0.249 3.712 3.960 0.002 0.000 0.280 366 G HA3 -0.249 3.712 3.960 0.002 0.000 0.280 366 G C 0.668 175.918 174.900 0.582 0.000 1.047 366 G CA 0.447 45.853 45.100 0.509 0.000 0.869 366 G HN 0.280 nan 8.290 nan 0.000 0.502 367 V N -0.342 119.844 119.914 0.452 0.000 2.908 367 V HA 0.296 4.418 4.120 0.002 0.000 0.240 367 V C 1.794 178.156 176.094 0.447 0.000 1.117 367 V CA 0.722 63.252 62.300 0.383 0.000 1.133 367 V CB -0.061 31.755 31.823 -0.012 0.000 0.857 367 V HN 0.403 nan 8.190 nan 0.000 0.478 368 L N 3.668 125.009 121.223 0.196 0.000 2.453 368 L HA 0.204 4.545 4.340 0.002 0.000 0.272 368 L C -1.983 174.986 176.870 0.164 0.000 1.182 368 L CA -1.267 53.623 54.840 0.083 0.000 0.858 368 L CB 0.157 42.240 42.059 0.042 0.000 1.120 368 L HN 0.156 nan 8.230 nan 0.000 0.474 369 P HA 0.139 nan 4.420 nan 0.000 0.272 369 P C -2.349 174.986 177.300 0.058 0.000 1.223 369 P CA -1.578 61.568 63.100 0.077 0.000 0.784 369 P CB 0.436 32.146 31.700 0.017 0.000 0.923 370 P HA -0.114 nan 4.420 nan 0.000 0.216 370 P C 0.370 177.682 177.300 0.019 0.000 1.150 370 P CA 1.430 64.546 63.100 0.026 0.000 0.843 370 P CB 0.209 31.915 31.700 0.011 0.000 0.787 371 V N -1.925 117.994 119.914 0.009 0.000 2.924 371 V HA 0.561 4.683 4.120 0.002 0.000 0.300 371 V C -1.640 174.454 176.094 -0.000 0.000 1.227 371 V CA -0.420 61.888 62.300 0.013 0.000 0.954 371 V CB 2.224 34.045 31.823 -0.003 0.000 1.055 371 V HN 0.090 nan 8.190 nan 0.000 0.429 372 S N 5.877 121.595 115.700 0.030 0.000 2.556 372 S HA 0.709 5.180 4.470 0.002 0.000 0.271 372 S C -1.142 173.489 174.600 0.052 0.000 1.135 372 S CA -1.078 57.123 58.200 0.002 0.000 0.858 372 S CB 2.125 65.303 63.200 -0.038 0.000 1.114 372 S HN 0.843 nan 8.310 nan 0.000 0.468 373 R N 1.253 121.758 120.500 0.008 0.000 2.229 373 R HA 0.494 4.836 4.340 0.002 0.000 0.328 373 R C -0.675 175.548 176.300 -0.128 0.000 1.009 373 R CA -0.499 55.551 56.100 -0.082 0.000 0.864 373 R CB 0.762 31.026 30.300 -0.060 0.000 1.085 373 R HN 0.581 nan 8.270 nan 0.000 0.453 374 L N 2.270 123.377 121.223 -0.193 0.000 2.375 374 L HA 0.308 4.650 4.340 0.002 0.000 0.271 374 L C 1.258 178.062 176.870 -0.110 0.000 1.107 374 L CA -0.567 54.211 54.840 -0.103 0.000 0.806 374 L CB 1.199 43.218 42.059 -0.068 0.000 1.146 374 L HN 0.683 nan 8.230 nan 0.000 0.447 375 T N -1.308 113.220 114.554 -0.042 0.000 2.770 375 T HA 0.362 4.713 4.350 0.002 0.000 0.281 375 T C 1.166 175.849 174.700 -0.029 0.000 0.981 375 T CA -0.111 61.963 62.100 -0.044 0.000 0.955 375 T CB 1.341 70.195 68.868 -0.024 0.000 1.060 375 T HN 0.630 nan 8.240 nan 0.000 0.531 376 A N 0.639 123.442 122.820 -0.029 0.000 1.877 376 A HA -0.087 4.234 4.320 0.002 0.000 0.216 376 A C 2.049 179.647 177.584 0.024 0.000 1.186 376 A CA 1.783 53.810 52.037 -0.016 0.000 0.620 376 A CB -1.124 17.863 19.000 -0.022 0.000 0.822 376 A HN 0.891 nan 8.150 nan 0.000 0.443 377 D N -0.455 119.960 120.400 0.026 0.000 2.144 377 D HA -0.123 4.518 4.640 0.002 0.000 0.200 377 D C 2.195 178.555 176.300 0.100 0.000 0.978 377 D CA 1.297 55.328 54.000 0.052 0.000 0.833 377 D CB -0.445 40.367 40.800 0.019 0.000 0.961 377 D HN 0.624 nan 8.370 nan 0.000 0.470 378 Q N 0.024 119.881 119.800 0.094 0.000 2.170 378 Q HA -0.092 4.249 4.340 0.002 0.000 0.203 378 Q C 2.050 178.266 176.000 0.359 0.000 0.976 378 Q CA 1.234 57.154 55.803 0.195 0.000 0.858 378 Q CB -0.153 28.696 28.738 0.185 0.000 0.907 378 Q HN 0.236 nan 8.270 nan 0.000 0.433 379 T N 1.272 115.974 114.554 0.246 0.000 2.708 379 T HA -0.195 4.157 4.350 0.002 0.000 0.266 379 T C 1.783 176.753 174.700 0.450 0.000 1.037 379 T CA 1.362 63.648 62.100 0.310 0.000 1.146 379 T CB -0.157 68.758 68.868 0.079 0.000 0.865 379 T HN 0.340 nan 8.240 nan 0.000 0.435 380 Q N -0.531 119.439 119.800 0.283 0.000 2.079 380 Q HA -0.109 4.232 4.340 0.002 0.000 0.200 380 Q C 2.115 178.288 176.000 0.289 0.000 0.974 380 Q CA 1.454 57.414 55.803 0.263 0.000 0.840 380 Q CB -0.335 28.502 28.738 0.165 0.000 0.898 380 Q HN 0.604 nan 8.270 nan 0.000 0.430 381 Y N 0.908 121.276 120.300 0.113 0.000 2.128 381 Y HA -0.285 4.266 4.550 0.002 0.000 0.284 381 Y C 2.215 178.133 175.900 0.029 0.000 1.154 381 Y CA 1.829 59.899 58.100 -0.049 0.000 1.149 381 Y CB -0.143 38.109 38.460 -0.346 0.000 0.976 381 Y HN 0.210 nan 8.280 nan 0.000 0.505 382 H N -1.452 117.913 119.070 0.493 0.000 2.462 382 H HA -0.140 4.418 4.556 0.002 0.000 0.292 382 H C 2.109 177.518 175.328 0.134 0.000 1.049 382 H CA 1.480 57.814 56.048 0.476 0.000 1.334 382 H CB -0.639 29.535 29.762 0.688 0.000 1.404 382 H HN 0.496 nan 8.280 nan 0.000 0.544 383 F N 1.218 121.203 119.950 0.059 0.000 2.113 383 F HA -0.153 4.376 4.527 0.002 0.000 0.297 383 F C 2.240 177.772 175.800 -0.447 0.000 1.103 383 F CA 0.825 58.612 58.000 -0.355 0.000 1.248 383 F CB -0.220 38.715 39.000 -0.108 0.000 0.999 383 F HN -0.037 nan 8.300 nan 0.000 0.475 384 L N -0.637 120.411 121.223 -0.291 0.000 2.141 384 L HA -0.204 4.137 4.340 0.002 0.000 0.209 384 L C 2.450 179.066 176.870 -0.422 0.000 1.094 384 L CA 1.100 55.624 54.840 -0.525 0.000 0.763 384 L CB -0.747 40.919 42.059 -0.654 0.000 0.908 384 L HN 0.110 nan 8.230 nan 0.000 0.437 385 S N -0.163 115.390 115.700 -0.244 0.000 2.368 385 S HA -0.035 4.436 4.470 0.002 0.000 0.224 385 S C 1.379 175.940 174.600 -0.064 0.000 1.029 385 S CA 0.805 58.983 58.200 -0.037 0.000 0.988 385 S CB -0.450 62.850 63.200 0.168 0.000 0.838 385 S HN 0.612 nan 8.310 nan 0.000 0.462 386 G N 2.031 110.529 108.800 -0.503 0.000 2.386 386 G HA2 -0.275 3.687 3.960 0.002 0.000 0.295 386 G HA3 -0.275 3.687 3.960 0.002 0.000 0.295 386 G C -0.231 174.597 174.900 -0.120 0.000 0.979 386 G CA 0.226 44.818 45.100 -0.846 0.000 1.193 386 G HN 0.413 nan 8.290 nan 0.000 0.508 387 F N 0.979 120.931 119.950 0.004 0.000 2.379 387 F HA 0.797 5.326 4.527 0.002 0.000 0.332 387 F C 0.436 176.316 175.800 0.134 0.000 1.096 387 F CA 0.229 58.213 58.000 -0.026 0.000 1.105 387 F CB 2.300 41.318 39.000 0.030 0.000 1.189 387 F HN 0.285 nan 8.300 nan 0.000 0.515 388 T N 3.054 116.813 114.554 -1.325 0.000 2.775 388 T HA 0.711 5.063 4.350 0.002 0.000 0.320 388 T C -1.885 172.166 174.700 -1.081 0.000 1.597 388 T CA -0.121 61.362 62.100 -1.028 0.000 1.022 388 T CB 0.908 69.608 68.868 -0.280 0.000 1.485 388 T HN 1.115 nan 8.240 nan 0.000 0.494 389 A N 2.173 124.703 122.820 -0.483 0.000 2.594 389 A HA 0.977 5.298 4.320 0.002 0.000 0.291 389 A C -1.341 176.220 177.584 -0.039 0.000 1.105 389 A CA -0.776 51.170 52.037 -0.151 0.000 0.694 389 A CB 1.744 20.861 19.000 0.196 0.000 1.291 389 A HN 1.021 nan 8.150 nan 0.000 0.410 390 K N 0.341 120.678 120.400 -0.105 0.000 2.548 390 K HA 0.743 5.064 4.320 0.002 0.000 0.282 390 K C -1.530 174.922 176.600 -0.248 0.000 1.006 390 K CA -0.873 55.309 56.287 -0.174 0.000 0.892 390 K CB 1.065 33.520 32.500 -0.075 0.000 1.499 390 K HN 0.503 nan 8.250 nan 0.000 0.433 391 L N 1.329 122.379 121.223 -0.289 0.000 2.418 391 L HA 0.261 4.603 4.340 0.002 0.000 0.265 391 L C 1.490 178.267 176.870 -0.155 0.000 1.143 391 L CA -0.319 54.367 54.840 -0.255 0.000 0.809 391 L CB 1.275 43.171 42.059 -0.271 0.000 1.124 391 L HN 1.059 nan 8.230 nan 0.000 0.456 392 A N 2.296 125.038 122.820 -0.130 0.000 2.245 392 A HA 0.095 4.417 4.320 0.002 0.000 0.217 392 A C 1.054 178.598 177.584 -0.067 0.000 1.171 392 A CA 1.332 53.321 52.037 -0.081 0.000 0.688 392 A CB -0.682 18.278 19.000 -0.066 0.000 0.781 392 A HN 0.972 nan 8.150 nan 0.000 0.479 393 G N -3.195 105.556 108.800 -0.080 0.000 3.405 393 G HA2 0.448 4.410 3.960 0.002 0.000 0.237 393 G HA3 0.448 4.410 3.960 0.002 0.000 0.237 393 G C 0.299 175.159 174.900 -0.066 0.000 3.921 393 G CA 0.379 45.442 45.100 -0.061 0.000 0.434 393 G HN 0.668 nan 8.290 nan 0.000 0.286 394 T N -0.753 113.756 114.554 -0.075 0.000 3.155 394 T HA 0.315 4.666 4.350 0.002 0.000 0.264 394 T C 1.299 175.977 174.700 -0.037 0.000 1.160 394 T CA 1.935 63.993 62.100 -0.070 0.000 1.075 394 T CB 0.104 nan 68.868 nan 0.000 0.921 394 T HN 0.550 nan 8.240 nan 0.000 0.533 395 E N -1.545 118.636 120.200 -0.032 0.000 2.753 395 E HA 0.345 4.697 4.350 0.002 0.000 0.218 395 E C 1.567 178.153 176.600 -0.023 0.000 0.956 395 E CA 0.753 57.141 56.400 -0.020 0.000 1.244 395 E CB 0.087 29.779 29.700 -0.012 0.000 1.114 395 E HN 0.416 nan 8.360 nan 0.000 0.530 396 R N -0.103 120.379 120.500 -0.029 0.000 2.207 396 R HA 0.671 5.012 4.340 0.002 0.000 0.184 396 R C 1.496 177.779 176.300 -0.028 0.000 1.280 396 R CA 0.906 56.989 56.100 -0.028 0.000 1.166 396 R CB -0.821 29.461 30.300 -0.029 0.000 1.116 396 R HN 0.142 nan 8.270 nan 0.000 0.494 397 G N -0.080 108.699 108.800 -0.035 0.000 3.341 397 G HA2 0.576 4.537 3.960 0.002 0.000 0.177 397 G HA3 0.576 4.537 3.960 0.002 0.000 0.177 397 G C 0.436 175.311 174.900 -0.042 0.000 1.236 397 G CA 0.248 45.327 45.100 -0.035 0.000 0.888 397 G HN 0.879 nan 8.290 nan 0.000 0.644 398 I N -3.015 117.527 120.570 -0.047 0.000 3.654 398 I HA 0.849 5.021 4.170 0.002 0.000 0.278 398 I C 0.735 176.805 176.117 -0.080 0.000 1.193 398 I CA -0.700 60.566 61.300 -0.055 0.000 1.087 398 I CB 0.816 38.791 38.000 -0.041 0.000 1.372 398 I HN 0.642 nan 8.210 nan 0.000 0.507 399 T N 0.634 115.136 114.554 -0.086 0.000 2.928 399 T HA 0.466 4.818 4.350 0.002 0.000 0.305 399 T C 0.185 174.815 174.700 -0.116 0.000 1.035 399 T CA 0.714 62.742 62.100 -0.120 0.000 1.145 399 T CB -0.310 68.495 68.868 -0.105 0.000 0.963 399 T HN 1.135 nan 8.240 nan 0.000 0.545 400 E N 3.787 123.889 120.200 -0.164 0.000 2.470 400 E HA 0.464 4.815 4.350 0.002 0.000 0.323 400 E C -3.237 173.217 176.600 -0.243 0.000 1.077 400 E CA -1.050 55.258 56.400 -0.154 0.000 0.652 400 E CB -0.602 29.041 29.700 -0.095 0.000 1.318 400 E HN 0.672 nan 8.360 nan 0.000 0.402 401 P HA 0.176 nan 4.420 nan 0.000 0.260 401 P C -0.179 176.826 177.300 -0.493 0.000 1.185 401 P CA 0.591 63.282 63.100 -0.683 0.000 0.763 401 P CB 0.658 31.535 31.700 -1.372 0.000 0.776 402 T N 6.528 120.944 114.554 -0.230 0.000 2.779 402 T HA 0.437 4.788 4.350 0.002 0.000 0.280 402 T C -2.228 172.543 174.700 0.119 0.000 0.987 402 T CA -1.683 60.416 62.100 -0.000 0.000 0.966 402 T CB 1.438 70.294 68.868 -0.020 0.000 0.933 402 T HN 0.354 nan 8.240 nan 0.000 0.442 403 P HA 0.447 nan 4.420 nan 0.000 0.279 403 P C -0.934 176.339 177.300 -0.045 0.000 1.252 403 P CA -0.463 62.761 63.100 0.206 0.000 0.811 403 P CB 0.985 32.866 31.700 0.302 0.000 1.035 404 T N 1.860 116.244 114.554 -0.284 0.000 2.937 404 T HA 0.470 4.822 4.350 0.002 0.000 0.297 404 T C -1.013 173.478 174.700 -0.348 0.000 0.991 404 T CA -0.011 61.965 62.100 -0.207 0.000 0.990 404 T CB 0.104 68.883 68.868 -0.147 0.000 0.991 404 T HN 0.107 nan 8.240 nan 0.000 0.440 405 F N 2.207 122.174 119.950 0.029 0.000 2.382 405 F HA 0.541 5.069 4.527 0.002 0.000 0.361 405 F C 0.697 176.469 175.800 -0.047 0.000 1.109 405 F CA -0.725 57.269 58.000 -0.010 0.000 1.031 405 F CB 1.728 40.706 39.000 -0.038 0.000 1.234 405 F HN 0.410 nan 8.300 nan 0.000 0.445 406 S N 3.317 119.045 115.700 0.046 0.000 2.622 406 S HA 0.706 5.177 4.470 0.002 0.000 0.283 406 S C -0.049 174.464 174.600 -0.144 0.000 1.197 406 S CA -0.658 57.529 58.200 -0.022 0.000 1.146 406 S CB 0.152 63.334 63.200 -0.029 0.000 1.007 406 S HN 0.783 nan 8.310 nan 0.000 0.478 407 A N 2.781 125.524 122.820 -0.129 0.000 2.608 407 A HA 0.162 4.483 4.320 0.002 0.000 0.239 407 A C 1.468 178.743 177.584 -0.514 0.000 1.018 407 A CA 0.741 52.593 52.037 -0.308 0.000 0.766 407 A CB -1.279 17.602 19.000 -0.199 0.000 0.928 407 A HN 1.873 nan 8.150 nan 0.000 0.512 408 C N 0.326 119.059 119.300 -0.945 0.000 4.326 408 C HA -0.225 4.237 4.460 0.002 0.000 0.284 408 C C 0.702 175.367 174.990 -0.542 0.000 1.419 408 C CA 0.690 58.897 59.018 -1.352 0.000 1.920 408 C CB -3.261 23.927 27.740 -0.920 0.000 1.306 408 C HN 1.776 nan 8.230 nan 0.000 0.786 409 F N -2.119 117.667 119.950 -0.273 0.000 3.057 409 F HA -0.052 4.476 4.527 0.002 0.000 0.287 409 F C 1.021 176.985 175.800 0.274 0.000 0.834 409 F CA 1.787 59.808 58.000 0.035 0.000 1.147 409 F CB -1.632 37.448 39.000 0.133 0.000 1.245 409 F HN 0.964 nan 8.300 nan 0.000 0.509 410 G N -1.644 107.262 108.800 0.176 0.000 4.713 410 G HA2 0.518 4.480 3.960 0.002 0.000 0.227 410 G HA3 0.518 4.480 3.960 0.002 0.000 0.227 410 G C 0.577 175.377 174.900 -0.165 0.000 2.776 410 G CA -0.024 45.145 45.100 0.115 0.000 0.692 410 G HN 0.705 nan 8.290 nan 0.000 0.221 411 A N 0.491 123.212 122.820 -0.165 0.000 1.978 411 A HA 0.254 4.575 4.320 0.002 0.000 0.220 411 A C 2.694 180.172 177.584 -0.177 0.000 1.170 411 A CA 2.518 54.506 52.037 -0.082 0.000 0.636 411 A CB -0.325 18.689 19.000 0.024 0.000 0.810 411 A HN 1.527 nan 8.150 nan 0.000 0.448 412 A N -1.542 121.004 122.820 -0.457 0.000 2.131 412 A HA 0.080 4.401 4.320 0.002 0.000 0.220 412 A C 1.363 178.628 177.584 -0.532 0.000 1.158 412 A CA 1.379 53.069 52.037 -0.577 0.000 0.665 412 A CB -0.603 17.915 19.000 -0.803 0.000 0.795 412 A HN 0.535 nan 8.150 nan 0.000 0.460 413 F N -1.779 118.132 119.950 -0.064 0.000 2.682 413 F HA 0.379 4.907 4.527 0.002 0.000 0.308 413 F C -0.043 175.614 175.800 -0.238 0.000 1.093 413 F CA -1.421 56.487 58.000 -0.152 0.000 1.244 413 F CB -0.168 38.711 39.000 -0.202 0.000 1.052 413 F HN -0.110 nan 8.300 nan 0.000 0.573 414 L N 0.376 121.566 121.223 -0.055 0.000 2.360 414 L HA 0.228 4.569 4.340 0.002 0.000 0.276 414 L C 1.281 178.220 176.870 0.114 0.000 1.121 414 L CA 0.523 55.340 54.840 -0.039 0.000 0.845 414 L CB 0.970 43.026 42.059 -0.004 0.000 1.143 414 L HN -0.021 nan 8.230 nan 0.000 0.452 415 S N 2.771 118.488 115.700 0.027 0.000 2.497 415 S HA 0.359 4.830 4.470 0.002 0.000 0.218 415 S C 0.564 174.896 174.600 -0.446 0.000 1.023 415 S CA -0.086 57.846 58.200 -0.448 0.000 0.913 415 S CB 0.244 63.084 63.200 -0.600 0.000 0.800 415 S HN 0.350 nan 8.310 nan 0.000 0.505 416 L N 0.530 121.751 121.223 -0.003 0.000 2.298 416 L HA 0.475 4.817 4.340 0.002 0.000 0.268 416 L C 0.392 177.224 176.870 -0.063 0.000 1.010 416 L CA -1.089 53.694 54.840 -0.094 0.000 0.812 416 L CB 0.406 42.249 42.059 -0.359 0.000 1.331 416 L HN 0.234 nan 8.230 nan 0.000 0.450 417 H N 1.125 119.985 119.070 -0.351 0.000 2.732 417 H HA 0.072 4.629 4.556 0.002 0.000 0.351 417 H C -2.009 173.015 175.328 -0.506 0.000 1.090 417 H CA -1.295 54.316 56.048 -0.729 0.000 1.431 417 H CB 1.868 31.350 29.762 -0.466 0.000 1.447 417 H HN 0.238 nan 8.280 nan 0.000 0.582 418 P HA -0.205 nan 4.420 nan 0.000 0.218 418 P C 1.474 178.779 177.300 0.009 0.000 1.154 418 P CA 2.925 65.830 63.100 -0.325 0.000 0.872 418 P CB -0.017 31.351 31.700 -0.553 0.000 0.790 419 T N -3.524 111.134 114.554 0.173 0.000 2.881 419 T HA -0.207 4.144 4.350 0.002 0.000 0.270 419 T C 1.810 176.508 174.700 -0.004 0.000 1.068 419 T CA 1.148 63.285 62.100 0.063 0.000 1.131 419 T CB -0.945 67.919 68.868 -0.007 0.000 0.871 419 T HN 0.237 nan 8.240 nan 0.000 0.479 420 Q N -0.292 119.459 119.800 -0.082 0.000 2.167 420 Q HA -0.019 4.322 4.340 0.002 0.000 0.202 420 Q C 1.898 177.758 176.000 -0.234 0.000 0.970 420 Q CA 1.362 57.031 55.803 -0.224 0.000 0.855 420 Q CB -0.284 28.229 28.738 -0.375 0.000 0.911 420 Q HN 0.685 nan 8.270 nan 0.000 0.438 421 Y N -0.201 120.120 120.300 0.036 0.000 2.263 421 Y HA -0.087 4.464 4.550 0.002 0.000 0.292 421 Y C 2.356 178.386 175.900 0.217 0.000 1.130 421 Y CA 0.862 59.053 58.100 0.150 0.000 1.179 421 Y CB -0.457 38.127 38.460 0.207 0.000 0.998 421 Y HN 0.110 nan 8.280 nan 0.000 0.532 422 A N 0.318 123.367 122.820 0.381 0.000 1.902 422 A HA -0.215 4.106 4.320 0.002 0.000 0.217 422 A C 2.068 179.677 177.584 0.041 0.000 1.181 422 A CA 1.881 54.069 52.037 0.251 0.000 0.623 422 A CB -0.621 18.522 19.000 0.238 0.000 0.818 422 A HN 0.502 nan 8.150 nan 0.000 0.443 423 E N -0.777 119.432 120.200 0.015 0.000 2.051 423 E HA -0.151 4.201 4.350 0.002 0.000 0.192 423 E C 2.012 178.574 176.600 -0.062 0.000 0.991 423 E CA 1.322 57.699 56.400 -0.038 0.000 0.799 423 E CB -0.340 29.326 29.700 -0.057 0.000 0.748 423 E HN 0.393 nan 8.360 nan 0.000 0.449 424 V N 1.525 121.410 119.914 -0.049 0.000 2.427 424 V HA -0.186 3.935 4.120 0.002 0.000 0.248 424 V C 2.098 178.129 176.094 -0.105 0.000 1.051 424 V CA 1.212 63.474 62.300 -0.063 0.000 1.048 424 V CB -0.181 31.633 31.823 -0.015 0.000 0.666 424 V HN 0.301 nan 8.190 nan 0.000 0.456 425 L N -0.447 120.731 121.223 -0.073 0.000 2.017 425 L HA -0.126 4.215 4.340 0.002 0.000 0.208 425 L C 2.504 179.240 176.870 -0.224 0.000 1.073 425 L CA 2.258 57.013 54.840 -0.142 0.000 0.745 425 L CB -0.306 41.585 42.059 -0.280 0.000 0.894 425 L HN 0.275 nan 8.230 nan 0.000 0.432 426 V N 0.354 120.162 119.914 -0.176 0.000 2.332 426 V HA -0.348 3.773 4.120 0.002 0.000 0.248 426 V C 2.590 178.578 176.094 -0.177 0.000 1.055 426 V CA 2.217 64.428 62.300 -0.147 0.000 1.038 426 V CB -0.700 31.070 31.823 -0.090 0.000 0.651 426 V HN 0.498 nan 8.190 nan 0.000 0.450 427 K N -0.124 120.165 120.400 -0.184 0.000 2.032 427 K HA -0.222 4.099 4.320 0.002 0.000 0.209 427 K C 2.434 178.851 176.600 -0.305 0.000 1.048 427 K CA 1.424 57.593 56.287 -0.197 0.000 0.927 427 K CB -0.108 32.294 32.500 -0.163 0.000 0.712 427 K HN 0.233 nan 8.250 nan 0.000 0.441 428 R N 0.330 120.533 120.500 -0.494 0.000 2.096 428 R HA -0.065 4.276 4.340 0.002 0.000 0.235 428 R C 2.266 178.095 176.300 -0.786 0.000 1.127 428 R CA 1.387 56.947 56.100 -0.900 0.000 0.968 428 R CB -0.540 28.692 30.300 -1.780 0.000 0.861 428 R HN 0.418 nan 8.270 nan 0.000 0.440 429 M N 0.445 119.733 119.600 -0.520 0.000 2.132 429 M HA -0.153 4.328 4.480 0.002 0.000 0.263 429 M C 2.245 178.488 176.300 -0.094 0.000 1.065 429 M CA 1.637 56.842 55.300 -0.159 0.000 1.122 429 M CB -0.237 32.323 32.600 -0.066 0.000 1.365 429 M HN 0.132 nan 8.290 nan 0.000 0.411 430 Q N -0.092 119.629 119.800 -0.132 0.000 2.084 430 Q HA -0.116 4.226 4.340 0.002 0.000 0.202 430 Q C 2.161 178.105 176.000 -0.093 0.000 0.978 430 Q CA 1.609 57.356 55.803 -0.094 0.000 0.844 430 Q CB -0.247 28.435 28.738 -0.093 0.000 0.898 430 Q HN 0.567 nan 8.270 nan 0.000 0.426 431 A N 0.638 123.374 122.820 -0.139 0.000 2.015 431 A HA -0.018 4.303 4.320 0.002 0.000 0.219 431 A C 2.048 179.559 177.584 -0.121 0.000 1.163 431 A CA 1.486 53.438 52.037 -0.142 0.000 0.646 431 A CB -0.327 18.553 19.000 -0.201 0.000 0.806 431 A HN 0.363 nan 8.150 nan 0.000 0.448 432 A N -1.950 120.827 122.820 -0.072 0.000 2.267 432 A HA 0.444 4.766 4.320 0.002 0.000 0.213 432 A C 1.663 179.278 177.584 0.051 0.000 1.192 432 A CA 1.045 53.100 52.037 0.029 0.000 0.851 432 A CB -0.695 18.454 19.000 0.249 0.000 0.881 432 A HN 1.817 nan 8.150 nan 0.000 0.494 433 G N -0.752 108.058 108.800 0.017 0.000 2.221 433 G HA2 0.073 4.034 3.960 0.002 0.000 0.265 433 G HA3 0.073 4.034 3.960 0.002 0.000 0.265 433 G C 0.395 175.314 174.900 0.032 0.000 1.041 433 G CA 0.458 45.566 45.100 0.012 0.000 0.807 433 G HN 1.539 nan 8.290 nan 0.000 0.502 434 A N -0.055 122.804 122.820 0.065 0.000 2.425 434 A HA 0.620 4.941 4.320 0.002 0.000 0.249 434 A C 0.678 178.256 177.584 -0.009 0.000 1.084 434 A CA 0.351 52.436 52.037 0.080 0.000 0.781 434 A CB 0.371 19.492 19.000 0.202 0.000 1.019 434 A HN 0.943 nan 8.150 nan 0.000 0.490 435 Q N 1.136 120.910 119.800 -0.043 0.000 2.309 435 Q HA 0.698 5.039 4.340 0.002 0.000 0.264 435 Q C -0.607 175.160 176.000 -0.390 0.000 1.008 435 Q CA -0.585 55.087 55.803 -0.218 0.000 0.853 435 Q CB 1.778 30.390 28.738 -0.211 0.000 1.314 435 Q HN 0.756 nan 8.270 nan 0.000 0.448 436 A N 2.589 125.063 122.820 -0.577 0.000 2.325 436 A HA 0.772 5.093 4.320 0.002 0.000 0.333 436 A C -1.462 175.582 177.584 -0.900 0.000 1.155 436 A CA -0.533 51.131 52.037 -0.621 0.000 0.814 436 A CB 0.775 19.449 19.000 -0.544 0.000 1.206 436 A HN 0.675 nan 8.150 nan 0.000 0.482 437 Y N 0.427 120.550 120.300 -0.295 0.000 2.524 437 Y HA 0.545 5.097 4.550 0.002 0.000 0.347 437 Y C -0.427 175.384 175.900 -0.148 0.000 1.005 437 Y CA -1.017 56.977 58.100 -0.177 0.000 1.025 437 Y CB 1.955 40.342 38.460 -0.122 0.000 1.275 437 Y HN 0.538 nan 8.280 nan 0.000 0.460 438 L N 3.727 125.003 121.223 0.088 0.000 2.313 438 L HA 0.727 5.068 4.340 0.002 0.000 0.283 438 L C -1.517 175.421 176.870 0.112 0.000 1.013 438 L CA -0.784 54.127 54.840 0.119 0.000 0.816 438 L CB 1.295 43.382 42.059 0.047 0.000 1.236 438 L HN 0.541 nan 8.230 nan 0.000 0.419 439 V N 5.144 125.136 119.914 0.130 0.000 2.444 439 V HA 0.339 4.461 4.120 0.002 0.000 0.294 439 V C -0.057 176.089 176.094 0.086 0.000 1.022 439 V CA -0.858 61.495 62.300 0.088 0.000 0.850 439 V CB 1.841 33.709 31.823 0.075 0.000 0.992 439 V HN 0.771 nan 8.190 nan 0.000 0.426 440 N N 3.094 121.835 118.700 0.069 0.000 2.521 440 N HA 0.112 4.854 4.740 0.002 0.000 0.236 440 N C 1.040 176.545 175.510 -0.008 0.000 1.067 440 N CA 0.123 53.215 53.050 0.070 0.000 0.939 440 N CB 1.350 39.901 38.487 0.106 0.000 1.201 440 N HN 0.796 nan 8.380 nan 0.000 0.511 441 T N -0.252 114.271 114.554 -0.051 0.000 3.219 441 T HA 0.254 4.606 4.350 0.002 0.000 0.249 441 T C 1.073 175.586 174.700 -0.311 0.000 1.099 441 T CA -0.014 62.000 62.100 -0.144 0.000 0.988 441 T CB 0.013 68.805 68.868 -0.127 0.000 0.999 441 T HN 0.294 nan 8.240 nan 0.000 0.550 442 G N 0.255 108.879 108.800 -0.293 0.000 3.286 442 G HA2 0.501 4.462 3.960 0.002 0.000 0.173 442 G HA3 0.501 4.462 3.960 0.002 0.000 0.173 442 G C -0.416 174.084 174.900 -0.667 0.000 1.704 442 G CA -0.892 43.815 45.100 -0.655 0.000 1.041 442 G HN 0.463 nan 8.290 nan 0.000 0.561 443 W N 0.137 121.481 121.300 0.074 0.000 2.671 443 W HA 0.445 5.106 4.660 0.002 0.000 0.360 443 W C -0.160 176.416 176.519 0.094 0.000 1.128 443 W CA -0.366 57.017 57.345 0.064 0.000 1.184 443 W CB 1.507 30.998 29.460 0.053 0.000 1.415 443 W HN 0.646 nan 8.180 nan 0.000 0.604 444 N N -1.391 117.475 118.700 0.278 0.000 3.455 444 N HA 0.367 5.108 4.740 0.002 0.000 0.358 444 N C 0.926 176.401 175.510 -0.059 0.000 1.580 444 N CA -0.215 52.927 53.050 0.154 0.000 0.692 444 N CB -0.378 38.145 38.487 0.060 0.000 1.978 444 N HN 0.356 nan 8.380 nan 0.000 0.651 445 G N -1.319 107.147 108.800 -0.556 0.000 2.498 445 G HA2 -0.206 3.755 3.960 0.002 0.000 0.219 445 G HA3 -0.206 3.755 3.960 0.002 0.000 0.219 445 G C 1.072 175.745 174.900 -0.379 0.000 1.119 445 G CA 1.661 46.074 45.100 -1.146 0.000 0.766 445 G HN 0.829 nan 8.290 nan 0.000 0.552 446 T N -2.799 111.658 114.554 -0.162 0.000 3.023 446 T HA 0.295 4.646 4.350 0.002 0.000 0.266 446 T C 2.123 176.838 174.700 0.026 0.000 1.093 446 T CA 1.041 63.114 62.100 -0.044 0.000 1.129 446 T CB -0.138 68.726 68.868 -0.006 0.000 0.899 446 T HN 1.287 nan 8.240 nan 0.000 0.491 447 G N 1.221 110.068 108.800 0.078 0.000 2.179 447 G HA2 -0.232 3.729 3.960 0.002 0.000 0.260 447 G HA3 -0.232 3.729 3.960 0.002 0.000 0.260 447 G C -0.037 175.000 174.900 0.228 0.000 0.977 447 G CA 0.273 45.428 45.100 0.092 0.000 0.641 447 G HN 0.677 nan 8.290 nan 0.000 0.533 448 K N 0.171 120.746 120.400 0.292 0.000 2.270 448 K HA 0.472 4.794 4.320 0.002 0.000 0.255 448 K C 0.315 177.067 176.600 0.252 0.000 0.936 448 K CA -0.970 55.505 56.287 0.313 0.000 0.809 448 K CB 1.997 34.574 32.500 0.128 0.000 1.131 448 K HN 0.219 nan 8.250 nan 0.000 0.427 449 R N 3.510 124.044 120.500 0.056 0.000 2.522 449 R HA 0.052 4.394 4.340 0.002 0.000 0.284 449 R C 0.516 176.658 176.300 -0.263 0.000 1.032 449 R CA -0.221 55.558 56.100 -0.536 0.000 1.049 449 R CB 0.120 30.021 30.300 -0.666 0.000 0.956 449 R HN 0.642 nan 8.270 nan 0.000 0.422 450 I N 1.962 122.369 120.570 -0.271 0.000 2.815 450 I HA 0.013 4.184 4.170 0.002 0.000 0.291 450 I C 0.425 176.451 176.117 -0.151 0.000 1.209 450 I CA -0.253 60.954 61.300 -0.156 0.000 1.431 450 I CB 0.663 38.583 38.000 -0.133 0.000 1.351 450 I HN 0.629 nan 8.210 nan 0.000 0.585 451 S N 5.342 120.981 115.700 -0.102 0.000 2.579 451 S HA 0.072 4.543 4.470 0.002 0.000 0.275 451 S C 0.869 175.410 174.600 -0.098 0.000 1.345 451 S CA -0.390 57.755 58.200 -0.091 0.000 1.031 451 S CB 1.423 64.583 63.200 -0.067 0.000 0.892 451 S HN 0.812 nan 8.310 nan 0.000 0.529 452 I N 2.451 122.964 120.570 -0.097 0.000 2.286 452 I HA -0.027 4.144 4.170 0.002 0.000 0.248 452 I C 2.548 178.614 176.117 -0.086 0.000 1.115 452 I CA 2.398 63.639 61.300 -0.098 0.000 1.392 452 I CB -1.327 36.615 38.000 -0.097 0.000 1.065 452 I HN 0.903 nan 8.210 nan 0.000 0.418 453 K N 0.163 120.518 120.400 -0.075 0.000 2.032 453 K HA -0.227 4.094 4.320 0.002 0.000 0.209 453 K C 1.830 178.393 176.600 -0.061 0.000 1.048 453 K CA 2.218 58.466 56.287 -0.065 0.000 0.927 453 K CB -1.650 30.815 32.500 -0.057 0.000 0.712 453 K HN 0.571 nan 8.250 nan 0.000 0.441 454 D N -0.205 120.159 120.400 -0.060 0.000 2.178 454 D HA -0.072 4.570 4.640 0.002 0.000 0.202 454 D C 2.033 178.299 176.300 -0.058 0.000 0.974 454 D CA 1.754 55.721 54.000 -0.054 0.000 0.841 454 D CB -0.451 40.318 40.800 -0.051 0.000 0.953 454 D HN 0.500 nan 8.370 nan 0.000 0.478 455 T N 0.597 115.109 114.554 -0.070 0.000 2.777 455 T HA -0.059 4.292 4.350 0.002 0.000 0.266 455 T C 1.928 176.587 174.700 -0.067 0.000 1.040 455 T CA 0.689 62.746 62.100 -0.071 0.000 1.141 455 T CB 0.032 68.845 68.868 -0.090 0.000 0.868 455 T HN 0.146 nan 8.240 nan 0.000 0.444 456 R N 1.024 121.480 120.500 -0.074 0.000 2.120 456 R HA 0.047 4.389 4.340 0.002 0.000 0.234 456 R C 2.742 179.007 176.300 -0.057 0.000 1.123 456 R CA 1.144 57.201 56.100 -0.072 0.000 0.975 456 R CB -0.399 29.855 30.300 -0.077 0.000 0.866 456 R HN 0.354 nan 8.270 nan 0.000 0.446 457 A N 1.257 124.045 122.820 -0.053 0.000 1.930 457 A HA -0.108 4.213 4.320 0.002 0.000 0.217 457 A C 2.114 179.669 177.584 -0.048 0.000 1.175 457 A CA 1.044 53.053 52.037 -0.047 0.000 0.627 457 A CB -0.346 18.628 19.000 -0.042 0.000 0.815 457 A HN 0.157 nan 8.150 nan 0.000 0.443 458 I N 0.057 120.598 120.570 -0.049 0.000 2.252 458 I HA -0.210 3.961 4.170 0.002 0.000 0.245 458 I C 2.079 178.156 176.117 -0.066 0.000 1.102 458 I CA 0.771 62.040 61.300 -0.053 0.000 1.385 458 I CB -0.263 37.712 38.000 -0.043 0.000 1.064 458 I HN 0.236 nan 8.210 nan 0.000 0.414 459 I N 0.698 121.241 120.570 -0.046 0.000 2.226 459 I HA -0.273 3.899 4.170 0.002 0.000 0.245 459 I C 2.150 178.237 176.117 -0.050 0.000 1.100 459 I CA 1.617 62.902 61.300 -0.024 0.000 1.374 459 I CB -1.435 36.581 38.000 0.026 0.000 1.057 459 I HN 0.240 nan 8.210 nan 0.000 0.413 460 D N 1.370 121.741 120.400 -0.049 0.000 2.116 460 D HA -0.162 4.479 4.640 0.002 0.000 0.193 460 D C 2.287 178.545 176.300 -0.069 0.000 0.998 460 D CA 1.824 55.794 54.000 -0.050 0.000 0.836 460 D CB -0.185 40.588 40.800 -0.045 0.000 0.951 460 D HN 0.325 nan 8.370 nan 0.000 0.449 461 A N 0.409 123.183 122.820 -0.077 0.000 1.933 461 A HA -0.145 4.176 4.320 0.002 0.000 0.218 461 A C 2.391 179.890 177.584 -0.141 0.000 1.175 461 A CA 0.955 52.939 52.037 -0.088 0.000 0.628 461 A CB -0.648 18.307 19.000 -0.075 0.000 0.814 461 A HN 0.222 nan 8.150 nan 0.000 0.444 462 I N -0.477 119.968 120.570 -0.210 0.000 2.163 462 I HA -0.229 3.942 4.170 0.002 0.000 0.240 462 I C 2.331 178.265 176.117 -0.305 0.000 1.081 462 I CA 1.135 62.196 61.300 -0.399 0.000 1.353 462 I CB -0.365 37.307 38.000 -0.547 0.000 1.054 462 I HN 0.282 nan 8.210 nan 0.000 0.407 463 L N 1.191 122.302 121.223 -0.188 0.000 2.093 463 L HA -0.186 4.156 4.340 0.002 0.000 0.208 463 L C 1.917 178.739 176.870 -0.080 0.000 1.085 463 L CA 1.387 56.156 54.840 -0.119 0.000 0.755 463 L CB -0.887 41.135 42.059 -0.062 0.000 0.904 463 L HN 0.468 nan 8.230 nan 0.000 0.435 464 N N 0.078 118.735 118.700 -0.071 0.000 2.461 464 N HA 0.025 4.766 4.740 0.002 0.000 0.188 464 N C 1.242 176.727 175.510 -0.041 0.000 1.134 464 N CA 0.804 53.826 53.050 -0.047 0.000 0.878 464 N CB 0.294 38.758 38.487 -0.039 0.000 0.972 464 N HN 0.273 nan 8.380 nan 0.000 0.456 465 G N -1.026 107.741 108.800 -0.054 0.000 2.199 465 G HA2 -0.359 3.603 3.960 0.002 0.000 0.254 465 G HA3 -0.359 3.603 3.960 0.002 0.000 0.254 465 G C 1.195 176.078 174.900 -0.027 0.000 0.982 465 G CA 0.456 45.538 45.100 -0.030 0.000 0.632 465 G HN 0.345 nan 8.290 nan 0.000 0.529 466 S N -0.137 115.539 115.700 -0.040 0.000 2.387 466 S HA -0.101 4.370 4.470 0.002 0.000 0.230 466 S C 2.189 176.774 174.600 -0.025 0.000 1.035 466 S CA 1.342 59.524 58.200 -0.030 0.000 1.014 466 S CB -0.173 63.005 63.200 -0.037 0.000 0.836 466 S HN 0.444 nan 8.310 nan 0.000 0.466 467 L N 2.167 123.364 121.223 -0.044 0.000 2.005 467 L HA -0.111 4.231 4.340 0.002 0.000 0.207 467 L C 1.619 178.508 176.870 0.032 0.000 1.072 467 L CA 2.039 56.866 54.840 -0.021 0.000 0.744 467 L CB -1.518 40.496 42.059 -0.075 0.000 0.895 467 L HN 0.186 nan 8.230 nan 0.000 0.433 468 D N 0.190 120.624 120.400 0.056 0.000 2.104 468 D HA -0.150 4.491 4.640 0.002 0.000 0.194 468 D C 0.996 177.317 176.300 0.036 0.000 0.994 468 D CA 0.983 55.027 54.000 0.074 0.000 0.830 468 D CB -0.348 40.503 40.800 0.084 0.000 0.959 468 D HN 0.350 nan 8.370 nan 0.000 0.452 469 N N 0.993 119.705 118.700 0.021 0.000 3.243 469 N HA 0.359 5.101 4.740 0.002 0.000 0.310 469 N C -0.524 174.993 175.510 0.012 0.000 1.313 469 N CA 0.104 53.162 53.050 0.014 0.000 1.204 469 N CB 0.601 39.093 38.487 0.008 0.000 1.483 469 N HN 0.065 nan 8.380 nan 0.000 0.553 470 A N -0.039 122.791 122.820 0.016 0.000 2.606 470 A HA 0.443 4.764 4.320 0.002 0.000 0.293 470 A C -0.565 177.033 177.584 0.023 0.000 1.082 470 A CA -0.738 51.309 52.037 0.018 0.000 0.685 470 A CB 1.837 20.846 19.000 0.015 0.000 1.284 470 A HN 0.045 nan 8.150 nan 0.000 0.408 471 E N 0.971 121.190 120.200 0.032 0.000 2.343 471 E HA 0.551 4.902 4.350 0.002 0.000 0.269 471 E C -0.006 176.629 176.600 0.057 0.000 1.047 471 E CA 0.296 56.722 56.400 0.043 0.000 0.874 471 E CB 1.503 31.234 29.700 0.051 0.000 1.033 471 E HN 0.814 nan 8.360 nan 0.000 0.409 472 T N -1.136 113.451 114.554 0.054 0.000 2.883 472 T HA 0.742 5.094 4.350 0.002 0.000 0.296 472 T C -0.426 174.336 174.700 0.104 0.000 1.117 472 T CA -0.906 61.208 62.100 0.024 0.000 1.006 472 T CB 0.828 69.655 68.868 -0.070 0.000 1.191 472 T HN 0.353 nan 8.240 nan 0.000 0.508 473 F N -1.183 118.765 119.950 -0.003 0.000 2.631 473 F HA 0.860 5.388 4.527 0.002 0.000 0.328 473 F C -0.606 175.193 175.800 -0.003 0.000 1.067 473 F CA -1.145 56.851 58.000 -0.007 0.000 0.969 473 F CB 1.110 40.100 39.000 -0.016 0.000 1.332 473 F HN 0.568 nan 8.300 nan 0.000 0.490 474 T N 2.885 117.536 114.554 0.162 0.000 2.794 474 T HA 0.465 4.816 4.350 0.002 0.000 0.280 474 T C -0.878 173.902 174.700 0.134 0.000 0.987 474 T CA -0.374 61.753 62.100 0.045 0.000 0.993 474 T CB 1.325 70.228 68.868 0.058 0.000 0.939 474 T HN 0.674 nan 8.240 nan 0.000 0.449 475 L N 7.259 128.509 121.223 0.045 0.000 2.319 475 L HA 0.407 4.748 4.340 0.002 0.000 0.280 475 L C -2.008 174.979 176.870 0.195 0.000 1.099 475 L CA -1.749 53.163 54.840 0.120 0.000 0.828 475 L CB 0.379 42.495 42.059 0.094 0.000 1.150 475 L HN 0.353 nan 8.230 nan 0.000 0.442 476 P HA 0.071 nan 4.420 nan 0.000 0.274 476 P C 0.544 178.039 177.300 0.324 0.000 1.260 476 P CA -0.217 63.031 63.100 0.246 0.000 0.793 476 P CB 0.899 32.743 31.700 0.240 0.000 1.048 477 M N -0.965 118.709 119.600 0.123 0.000 2.813 477 M HA -0.304 4.177 4.480 0.002 0.000 0.143 477 M C 1.146 177.286 176.300 -0.267 0.000 0.703 477 M CA 2.022 57.276 55.300 -0.078 0.000 0.548 477 M CB -2.066 30.504 32.600 -0.050 0.000 2.012 477 M HN 0.314 nan 8.290 nan 0.000 0.256 478 F N 0.807 120.756 119.950 -0.002 0.000 2.776 478 F HA 0.285 4.813 4.527 0.002 0.000 0.300 478 F C 1.044 176.818 175.800 -0.044 0.000 1.116 478 F CA 0.555 58.514 58.000 -0.069 0.000 1.375 478 F CB 0.083 39.053 39.000 -0.050 0.000 1.109 478 F HN 0.316 nan 8.300 nan 0.000 0.585 479 N N 1.727 120.498 118.700 0.119 0.000 2.705 479 N HA -0.209 4.532 4.740 0.002 0.000 0.255 479 N C -0.872 174.672 175.510 0.056 0.000 1.008 479 N CA 0.590 53.675 53.050 0.059 0.000 0.742 479 N CB -1.554 36.927 38.487 -0.010 0.000 0.906 479 N HN 0.284 nan 8.380 nan 0.000 0.541 480 L N 0.095 121.363 121.223 0.075 0.000 2.282 480 L HA 0.555 4.897 4.340 0.002 0.000 0.288 480 L C 0.898 177.724 176.870 -0.074 0.000 1.033 480 L CA -0.771 54.080 54.840 0.017 0.000 0.807 480 L CB 1.467 43.543 42.059 0.029 0.000 1.209 480 L HN 0.200 nan 8.230 nan 0.000 0.423 481 A N 6.238 129.005 122.820 -0.089 0.000 2.396 481 A HA 0.562 4.884 4.320 0.002 0.000 0.279 481 A C -0.176 177.280 177.584 -0.213 0.000 1.165 481 A CA -0.261 51.686 52.037 -0.150 0.000 0.824 481 A CB -0.303 18.644 19.000 -0.089 0.000 1.100 481 A HN 0.694 nan 8.150 nan 0.000 0.516 482 I N 0.988 121.302 120.570 -0.427 0.000 2.569 482 I HA 0.614 4.785 4.170 0.002 0.000 0.296 482 I C -2.656 173.213 176.117 -0.414 0.000 1.028 482 I CA -2.952 58.092 61.300 -0.425 0.000 1.082 482 I CB 2.567 40.259 38.000 -0.513 0.000 1.264 482 I HN 0.327 nan 8.210 nan 0.000 0.429 483 P HA 0.046 nan 4.420 nan 0.000 0.269 483 P C 0.751 178.091 177.300 0.068 0.000 1.209 483 P CA 0.024 63.101 63.100 -0.039 0.000 0.776 483 P CB 0.982 32.675 31.700 -0.012 0.000 0.876 484 T N -0.738 113.909 114.554 0.155 0.000 2.951 484 T HA -0.055 4.296 4.350 0.002 0.000 0.268 484 T C 0.525 175.301 174.700 0.127 0.000 1.073 484 T CA 0.636 62.874 62.100 0.230 0.000 1.134 484 T CB -0.353 68.614 68.868 0.165 0.000 0.884 484 T HN 0.697 nan 8.240 nan 0.000 0.479 485 E N -0.267 119.977 120.200 0.074 0.000 2.401 485 E HA 0.652 5.003 4.350 0.002 0.000 0.280 485 E C -1.920 174.692 176.600 0.021 0.000 1.039 485 E CA -1.238 55.187 56.400 0.042 0.000 0.814 485 E CB 1.182 30.900 29.700 0.030 0.000 1.275 485 E HN 0.150 nan 8.360 nan 0.000 0.448 486 L N 0.997 122.225 121.223 0.009 0.000 2.505 486 L HA 0.445 4.787 4.340 0.002 0.000 0.266 486 L C -2.618 174.246 176.870 -0.011 0.000 0.954 486 L CA -2.248 52.589 54.840 -0.006 0.000 0.852 486 L CB 2.546 44.597 42.059 -0.014 0.000 1.282 486 L HN 0.462 nan 8.230 nan 0.000 0.403 487 P HA 0.059 nan 4.420 nan 0.000 0.262 487 P C 0.765 178.053 177.300 -0.021 0.000 1.182 487 P CA 0.803 63.893 63.100 -0.017 0.000 0.761 487 P CB 0.633 32.321 31.700 -0.019 0.000 0.795 488 G N 1.252 110.040 108.800 -0.020 0.000 2.168 488 G HA2 -0.196 3.765 3.960 0.002 0.000 0.257 488 G HA3 -0.196 3.765 3.960 0.002 0.000 0.257 488 G C -0.025 174.861 174.900 -0.024 0.000 0.997 488 G CA 0.070 45.156 45.100 -0.023 0.000 0.708 488 G HN 0.531 nan 8.290 nan 0.000 0.520 489 V N -0.017 119.885 119.914 -0.019 0.000 2.709 489 V HA 0.505 4.627 4.120 0.002 0.000 0.308 489 V C -0.199 175.889 176.094 -0.010 0.000 1.062 489 V CA -1.033 61.257 62.300 -0.017 0.000 0.901 489 V CB 2.023 33.836 31.823 -0.017 0.000 1.003 489 V HN 0.273 nan 8.190 nan 0.000 0.425 490 D N 2.491 122.885 120.400 -0.010 0.000 2.382 490 D HA 0.079 4.721 4.640 0.002 0.000 0.259 490 D C 1.315 177.617 176.300 0.004 0.000 1.224 490 D CA 0.397 54.394 54.000 -0.005 0.000 0.894 490 D CB 1.569 42.364 40.800 -0.008 0.000 1.127 490 D HN 0.635 nan 8.370 nan 0.000 0.487 491 T N 3.615 118.173 114.554 0.008 0.000 2.849 491 T HA -0.190 4.161 4.350 0.002 0.000 0.270 491 T C 1.710 176.425 174.700 0.025 0.000 1.066 491 T CA 1.084 63.197 62.100 0.020 0.000 1.130 491 T CB 0.031 68.909 68.868 0.016 0.000 0.864 491 T HN 0.478 nan 8.240 nan 0.000 0.481 492 K N 1.387 121.794 120.400 0.012 0.000 2.026 492 K HA -0.071 4.250 4.320 0.002 0.000 0.208 492 K C 2.326 178.937 176.600 0.019 0.000 1.048 492 K CA 1.372 57.665 56.287 0.010 0.000 0.929 492 K CB -0.333 32.168 32.500 0.002 0.000 0.713 492 K HN 0.564 nan 8.250 nan 0.000 0.439 493 I N -1.129 119.451 120.570 0.017 0.000 2.830 493 I HA -0.153 4.018 4.170 0.002 0.000 0.263 493 I C 1.683 177.822 176.117 0.037 0.000 1.230 493 I CA 0.730 62.043 61.300 0.021 0.000 1.480 493 I CB -0.283 37.722 38.000 0.008 0.000 1.095 493 I HN 0.069 nan 8.210 nan 0.000 0.455 494 L N 0.933 122.185 121.223 0.049 0.000 2.043 494 L HA -0.157 4.184 4.340 0.002 0.000 0.212 494 L C 0.971 177.897 176.870 0.093 0.000 1.075 494 L CA 1.331 56.210 54.840 0.065 0.000 0.752 494 L CB -0.701 41.416 42.059 0.096 0.000 0.891 494 L HN 0.392 nan 8.230 nan 0.000 0.432 495 D N 0.087 120.565 120.400 0.131 0.000 2.412 495 D HA 0.116 4.757 4.640 0.002 0.000 0.224 495 D C -1.541 174.766 176.300 0.011 0.000 1.093 495 D CA -2.368 51.708 54.000 0.125 0.000 0.850 495 D CB 1.454 42.352 40.800 0.163 0.000 1.046 495 D HN -0.061 nan 8.370 nan 0.000 0.507 496 P HA -0.180 nan 4.420 nan 0.000 0.218 496 P C 1.054 178.395 177.300 0.068 0.000 1.146 496 P CA 0.777 63.918 63.100 0.067 0.000 0.813 496 P CB 0.403 32.222 31.700 0.198 0.000 0.778 497 R N -0.531 119.819 120.500 -0.249 0.000 2.193 497 R HA -0.030 4.311 4.340 0.002 0.000 0.229 497 R C 1.898 178.255 176.300 0.094 0.000 1.110 497 R CA 0.882 56.887 56.100 -0.158 0.000 0.988 497 R CB -0.544 29.504 30.300 -0.420 0.000 0.871 497 R HN 0.272 nan 8.270 nan 0.000 0.458 498 N N -0.011 118.713 118.700 0.040 0.000 2.457 498 N HA -0.081 4.661 4.740 0.002 0.000 0.180 498 N C 1.411 176.954 175.510 0.056 0.000 1.050 498 N CA 1.429 54.505 53.050 0.044 0.000 0.906 498 N CB 0.020 38.512 38.487 0.008 0.000 0.968 498 N HN 0.309 nan 8.380 nan 0.000 0.445 499 T N -2.757 111.824 114.554 0.045 0.000 3.148 499 T HA 0.078 4.430 4.350 0.002 0.000 0.253 499 T C 0.241 174.839 174.700 -0.170 0.000 1.134 499 T CA 0.136 62.192 62.100 -0.073 0.000 1.051 499 T CB -0.360 68.425 68.868 -0.138 0.000 0.959 499 T HN -0.029 nan 8.240 nan 0.000 0.525 500 Y N -0.092 120.262 120.300 0.090 0.000 2.446 500 Y HA 0.680 5.231 4.550 0.002 0.000 0.338 500 Y C 1.575 177.522 175.900 0.077 0.000 1.055 500 Y CA -1.004 57.161 58.100 0.108 0.000 1.101 500 Y CB 1.397 39.955 38.460 0.164 0.000 1.221 500 Y HN 0.009 nan 8.280 nan 0.000 0.460 501 A N 1.367 124.332 122.820 0.242 0.000 1.986 501 A HA -0.049 4.273 4.320 0.002 0.000 0.220 501 A C 0.890 178.558 177.584 0.139 0.000 1.171 501 A CA 1.979 54.105 52.037 0.148 0.000 0.640 501 A CB -0.285 18.790 19.000 0.125 0.000 0.811 501 A HN 0.442 nan 8.150 nan 0.000 0.451 502 S N -2.977 112.831 115.700 0.179 0.000 2.533 502 S HA 0.521 4.992 4.470 0.002 0.000 0.271 502 S C -2.733 171.956 174.600 0.148 0.000 1.143 502 S CA -0.969 57.309 58.200 0.131 0.000 0.891 502 S CB 1.630 64.887 63.200 0.096 0.000 1.105 502 S HN -0.086 nan 8.310 nan 0.000 0.468 503 P HA -0.044 nan 4.420 nan 0.000 0.223 503 P C 0.957 178.358 177.300 0.169 0.000 1.144 503 P CA 0.771 63.949 63.100 0.131 0.000 0.783 503 P CB 0.182 31.925 31.700 0.072 0.000 0.771 504 E N -0.042 120.224 120.200 0.111 0.000 2.072 504 E HA -0.190 4.161 4.350 0.002 0.000 0.191 504 E C 1.969 178.594 176.600 0.042 0.000 0.985 504 E CA 1.177 57.627 56.400 0.084 0.000 0.801 504 E CB -0.577 29.160 29.700 0.062 0.000 0.750 504 E HN 0.487 nan 8.360 nan 0.000 0.452 505 Q N -0.406 119.402 119.800 0.014 0.000 2.084 505 Q HA -0.175 4.166 4.340 0.002 0.000 0.202 505 Q C 2.011 177.832 176.000 -0.299 0.000 0.978 505 Q CA 1.532 57.284 55.803 -0.085 0.000 0.844 505 Q CB -0.357 28.382 28.738 0.001 0.000 0.898 505 Q HN 0.351 nan 8.270 nan 0.000 0.426 506 W N 1.780 122.708 121.300 -0.620 0.000 2.358 506 W HA -0.240 4.421 4.660 0.002 0.000 0.303 506 W C 2.343 178.741 176.519 -0.203 0.000 1.208 506 W CA 1.700 58.673 57.345 -0.620 0.000 1.274 506 W CB -0.124 29.112 29.460 -0.372 0.000 1.138 506 W HN 0.112 nan 8.180 nan 0.000 0.515 507 Q N 1.049 120.883 119.800 0.057 0.000 2.077 507 Q HA -0.309 4.032 4.340 0.002 0.000 0.206 507 Q C 2.155 178.036 176.000 -0.198 0.000 0.989 507 Q CA 2.682 58.449 55.803 -0.059 0.000 0.853 507 Q CB -0.854 27.951 28.738 0.110 0.000 0.907 507 Q HN 0.564 nan 8.270 nan 0.000 0.418 508 E N -0.562 119.564 120.200 -0.123 0.000 2.077 508 E HA -0.206 4.145 4.350 0.002 0.000 0.193 508 E C 1.681 178.217 176.600 -0.108 0.000 0.989 508 E CA 1.335 57.682 56.400 -0.088 0.000 0.800 508 E CB 0.038 29.715 29.700 -0.039 0.000 0.746 508 E HN 0.357 nan 8.360 nan 0.000 0.452 509 K N -0.156 120.148 120.400 -0.160 0.000 2.103 509 K HA -0.002 4.319 4.320 0.002 0.000 0.204 509 K C 2.110 178.596 176.600 -0.189 0.000 1.052 509 K CA 0.821 57.061 56.287 -0.078 0.000 0.945 509 K CB 0.005 32.495 32.500 -0.018 0.000 0.722 509 K HN 0.079 nan 8.250 nan 0.000 0.443 510 A N 1.769 124.298 122.820 -0.485 0.000 1.933 510 A HA -0.199 4.122 4.320 0.002 0.000 0.218 510 A C 1.886 179.324 177.584 -0.244 0.000 1.175 510 A CA 1.423 53.159 52.037 -0.503 0.000 0.628 510 A CB -0.317 17.967 19.000 -1.193 0.000 0.814 510 A HN 0.275 nan 8.150 nan 0.000 0.444 511 E N -0.862 119.203 120.200 -0.224 0.000 2.051 511 E HA -0.123 4.229 4.350 0.002 0.000 0.192 511 E C 2.093 178.638 176.600 -0.091 0.000 0.991 511 E CA 1.632 57.947 56.400 -0.143 0.000 0.799 511 E CB -0.259 29.380 29.700 -0.100 0.000 0.748 511 E HN 0.590 nan 8.360 nan 0.000 0.449 512 T N 1.530 116.049 114.554 -0.058 0.000 2.708 512 T HA -0.156 4.195 4.350 0.002 0.000 0.266 512 T C 1.810 176.472 174.700 -0.062 0.000 1.037 512 T CA 0.879 62.974 62.100 -0.008 0.000 1.146 512 T CB -0.246 68.674 68.868 0.087 0.000 0.865 512 T HN 0.021 nan 8.240 nan 0.000 0.435 513 L N 1.361 122.484 121.223 -0.167 0.000 2.083 513 L HA 0.118 4.459 4.340 0.002 0.000 0.209 513 L C 2.598 179.553 176.870 0.142 0.000 1.083 513 L CA 1.702 56.414 54.840 -0.214 0.000 0.752 513 L CB -1.093 40.782 42.059 -0.306 0.000 0.899 513 L HN 0.228 nan 8.230 nan 0.000 0.433 514 A N -0.550 122.277 122.820 0.012 0.000 1.908 514 A HA -0.256 4.066 4.320 0.002 0.000 0.218 514 A C 2.319 179.883 177.584 -0.033 0.000 1.181 514 A CA 2.054 53.974 52.037 -0.196 0.000 0.627 514 A CB -0.506 18.242 19.000 -0.419 0.000 0.818 514 A HN 0.507 nan 8.150 nan 0.000 0.445 515 K N -0.398 119.990 120.400 -0.020 0.000 2.097 515 K HA -0.043 4.278 4.320 0.002 0.000 0.206 515 K C 1.852 178.483 176.600 0.052 0.000 1.049 515 K CA 1.363 57.654 56.287 0.006 0.000 0.933 515 K CB -0.396 32.106 32.500 0.003 0.000 0.717 515 K HN 0.472 nan 8.250 nan 0.000 0.442 516 L N -0.299 120.984 121.223 0.101 0.000 2.017 516 L HA -0.169 4.173 4.340 0.002 0.000 0.208 516 L C 2.269 179.139 176.870 -0.001 0.000 1.073 516 L CA 1.215 56.136 54.840 0.135 0.000 0.745 516 L CB -0.426 41.793 42.059 0.267 0.000 0.894 516 L HN 0.064 nan 8.230 nan 0.000 0.432 517 F N 0.198 120.151 119.950 0.005 0.000 2.102 517 F HA -0.241 4.287 4.527 0.002 0.000 0.298 517 F C 2.391 178.147 175.800 -0.073 0.000 1.105 517 F CA 1.621 59.580 58.000 -0.067 0.000 1.239 517 F CB -0.353 38.744 39.000 0.162 0.000 0.991 517 F HN -0.088 nan 8.300 nan 0.000 0.474 518 I N -0.222 120.453 120.570 0.175 0.000 2.163 518 I HA -0.333 3.839 4.170 0.002 0.000 0.243 518 I C 2.064 178.220 176.117 0.064 0.000 1.085 518 I CA 1.539 62.912 61.300 0.122 0.000 1.347 518 I CB -0.534 37.490 38.000 0.040 0.000 1.044 518 I HN 0.105 nan 8.210 nan 0.000 0.408 519 D N 0.491 120.884 120.400 -0.011 0.000 2.144 519 D HA -0.198 4.443 4.640 0.002 0.000 0.199 519 D C 1.857 178.079 176.300 -0.130 0.000 0.984 519 D CA 1.425 55.395 54.000 -0.049 0.000 0.834 519 D CB -0.490 40.285 40.800 -0.040 0.000 0.955 519 D HN 0.330 nan 8.370 nan 0.000 0.465 520 N N -0.063 118.464 118.700 -0.289 0.000 2.188 520 N HA -0.166 4.575 4.740 0.002 0.000 0.184 520 N C 1.528 176.878 175.510 -0.268 0.000 1.018 520 N CA 0.697 53.478 53.050 -0.449 0.000 0.858 520 N CB -0.352 37.416 38.487 -1.197 0.000 0.989 520 N HN 0.037 nan 8.380 nan 0.000 0.426 521 F N 0.570 120.374 119.950 -0.243 0.000 2.407 521 F HA 0.009 4.538 4.527 0.002 0.000 0.299 521 F C 1.871 177.656 175.800 -0.025 0.000 1.097 521 F CA 0.707 58.675 58.000 -0.053 0.000 1.422 521 F CB -0.269 38.706 39.000 -0.041 0.000 1.067 521 F HN 0.078 nan 8.300 nan 0.000 0.539 522 D N 1.058 121.475 120.400 0.029 0.000 2.149 522 D HA -0.300 4.341 4.640 0.002 0.000 0.194 522 D C 2.050 178.258 176.300 -0.153 0.000 1.001 522 D CA 2.057 56.050 54.000 -0.013 0.000 0.849 522 D CB -0.213 40.572 40.800 -0.024 0.000 0.939 522 D HN 0.480 nan 8.370 nan 0.000 0.449 523 K N -1.137 119.072 120.400 -0.318 0.000 2.360 523 K HA -0.195 4.127 4.320 0.002 0.000 0.201 523 K C 1.310 177.633 176.600 -0.462 0.000 1.046 523 K CA 1.157 57.207 56.287 -0.396 0.000 0.940 523 K CB -0.454 31.751 32.500 -0.493 0.000 0.748 523 K HN 0.302 nan 8.250 nan 0.000 0.465 524 Y N 1.969 122.045 120.300 -0.374 0.000 2.500 524 Y HA 0.022 4.573 4.550 0.002 0.000 0.270 524 Y C 2.035 177.792 175.900 -0.238 0.000 1.134 524 Y CA 0.786 58.633 58.100 -0.423 0.000 1.293 524 Y CB 0.023 37.913 38.460 -0.949 0.000 1.063 524 Y HN 0.238 nan 8.280 nan 0.000 0.534 525 T N -2.458 112.085 114.554 -0.019 0.000 3.284 525 T HA -0.074 4.278 4.350 0.002 0.000 0.252 525 T C 0.710 175.431 174.700 0.036 0.000 1.144 525 T CA 0.623 62.764 62.100 0.068 0.000 1.021 525 T CB -0.698 68.236 68.868 0.110 0.000 0.984 525 T HN 0.386 nan 8.240 nan 0.000 0.545 526 D N 1.215 121.619 120.400 0.008 0.000 2.352 526 D HA 0.047 4.689 4.640 0.002 0.000 0.232 526 D C 0.792 177.097 176.300 0.007 0.000 1.055 526 D CA 0.060 54.062 54.000 0.004 0.000 0.891 526 D CB -0.354 40.441 40.800 -0.007 0.000 0.897 526 D HN 0.573 nan 8.370 nan 0.000 0.529 527 T N -5.362 109.203 114.554 0.017 0.000 2.906 527 T HA 0.471 4.822 4.350 0.002 0.000 0.295 527 T C -2.239 172.478 174.700 0.028 0.000 1.075 527 T CA -2.028 60.078 62.100 0.011 0.000 1.005 527 T CB 2.203 71.068 68.868 -0.005 0.000 1.136 527 T HN -0.409 nan 8.240 nan 0.000 0.498 528 P HA -0.018 nan 4.420 nan 0.000 0.215 528 P C 1.695 179.020 177.300 0.041 0.000 1.157 528 P CA 1.678 64.794 63.100 0.026 0.000 0.868 528 P CB -0.227 31.482 31.700 0.014 0.000 0.788 529 A N -0.260 122.582 122.820 0.036 0.000 1.898 529 A HA -0.053 4.268 4.320 0.002 0.000 0.216 529 A C 2.488 180.130 177.584 0.096 0.000 1.181 529 A CA 1.961 54.028 52.037 0.051 0.000 0.620 529 A CB -1.879 17.139 19.000 0.030 0.000 0.819 529 A HN 0.274 nan 8.150 nan 0.000 0.442 530 G N -0.452 108.405 108.800 0.096 0.000 2.448 530 G HA2 0.024 3.986 3.960 0.002 0.000 0.219 530 G HA3 0.024 3.986 3.960 0.002 0.000 0.219 530 G C 1.548 176.594 174.900 0.242 0.000 1.127 530 G CA 1.157 46.352 45.100 0.159 0.000 0.766 530 G HN 0.862 nan 8.290 nan 0.000 0.552 531 A N 0.733 123.646 122.820 0.154 0.000 2.234 531 A HA 0.355 4.676 4.320 0.002 0.000 0.216 531 A C 2.097 179.774 177.584 0.154 0.000 1.167 531 A CA 1.289 53.412 52.037 0.143 0.000 0.698 531 A CB -0.455 18.594 19.000 0.082 0.000 0.779 531 A HN 0.882 nan 8.150 nan 0.000 0.475 532 A N 0.116 123.042 122.820 0.177 0.000 2.849 532 A HA 0.284 4.605 4.320 0.002 0.000 0.246 532 A C 1.321 178.972 177.584 0.113 0.000 1.820 532 A CA 0.031 52.144 52.037 0.128 0.000 1.512 532 A CB -0.655 18.424 19.000 0.131 0.000 0.884 532 A HN 0.442 nan 8.150 nan 0.000 0.626 533 L N 0.809 122.094 121.223 0.103 0.000 2.217 533 L HA -0.084 4.257 4.340 0.002 0.000 0.211 533 L C 2.392 179.192 176.870 -0.117 0.000 1.107 533 L CA 2.283 57.147 54.840 0.041 0.000 0.783 533 L CB -0.485 41.627 42.059 0.090 0.000 0.919 533 L HN 0.606 nan 8.230 nan 0.000 0.442 534 V N -3.074 116.787 119.914 -0.088 0.000 3.217 534 V HA 0.152 4.273 4.120 0.002 0.000 0.264 534 V C 1.905 177.891 176.094 -0.180 0.000 1.135 534 V CA 0.523 62.746 62.300 -0.128 0.000 1.142 534 V CB -1.245 30.535 31.823 -0.072 0.000 0.754 534 V HN 0.250 nan 8.190 nan 0.000 0.484 535 A N 1.290 123.999 122.820 -0.185 0.000 2.464 535 A HA 0.456 4.777 4.320 0.002 0.000 0.274 535 A C 2.356 179.728 177.584 -0.353 0.000 1.633 535 A CA 1.227 53.152 52.037 -0.187 0.000 1.015 535 A CB -1.284 17.661 19.000 -0.092 0.000 1.454 535 A HN 1.054 nan 8.150 nan 0.000 0.665 536 A N -0.987 121.615 122.820 -0.364 0.000 1.971 536 A HA 0.114 4.436 4.320 0.002 0.000 0.222 536 A C 1.852 178.906 177.584 -0.883 0.000 1.182 536 A CA 1.819 53.598 52.037 -0.430 0.000 0.649 536 A CB -2.010 16.804 19.000 -0.309 0.000 0.818 536 A HN 2.341 nan 8.150 nan 0.000 0.458 537 G N 0.661 108.465 108.800 -1.660 0.000 2.772 537 G HA2 0.147 4.108 3.960 0.002 0.000 0.286 537 G HA3 0.147 4.108 3.960 0.002 0.000 0.286 537 G C -2.294 172.143 174.900 -0.771 0.000 0.423 537 G CA 0.021 44.217 45.100 -1.507 0.000 1.142 537 G HN 0.383 nan 8.290 nan 0.000 0.211 538 P HA 0.199 nan 4.420 nan 0.000 0.270 538 P C -0.121 176.900 177.300 -0.465 0.000 1.223 538 P CA 0.066 62.726 63.100 -0.735 0.000 0.785 538 P CB 0.691 31.701 31.700 -1.149 0.000 0.923 539 K N 1.672 121.839 120.400 -0.388 0.000 2.535 539 K HA 0.405 4.727 4.320 0.002 0.000 0.250 539 K C -0.447 176.032 176.600 -0.201 0.000 0.948 539 K CA -0.636 55.507 56.287 -0.240 0.000 0.796 539 K CB 1.789 34.183 32.500 -0.178 0.000 1.216 539 K HN 0.408 nan 8.250 nan 0.000 0.432 540 L N 0.000 121.129 121.223 -0.156 0.000 2.949 540 L HA 0.000 4.341 4.340 0.002 0.000 0.249 540 L CA 0.000 54.769 54.840 -0.119 0.000 0.813 540 L CB 0.000 42.000 42.059 -0.099 0.000 0.961 540 L HN 0.000 nan 8.230 nan 0.000 0.502