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 1tuu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVLVINAGS SSLKYQLIDM TNESALAVGL CERIGIDNSI ITQKKFDGKK DATA SEQUENCE LEKLTDLPTH KDALEEVVKA LTDDEFGVIK DMGEINAVGH RVVHGGEKFT DATA SEQUENCE TSALYDEGVE KAIKDCFELA PLHNPPNMMG ISACAEIMPG TPMVIVFDTA DATA SEQUENCE FHQTMPPYAY MYALPYDLYE KHGVRKYGFH GTSHKYVAER AALMLGKPAE DATA SEQUENCE ETKIITCHLG NGSSITAVEG GKSVETSMGF TPLEGLAMGT RCGSIDPAIV DATA SEQUENCE PFLMEKEGLT TREIDTLMNK KSGVLGVSGL SNDFRDLDEA ASKGNRKAEL DATA SEQUENCE ALEIFAYKVK KFIGEYSAVL NGADAVVFTA GIGENSASIR KRILTGLDGI DATA SEQUENCE GIKIDDEKNK IRGQEIDIST PDAKVRVFVI PTNEELAIAR ETKEIVETE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 K N 2.726 123.116 120.400 -0.016 0.000 2.345 2 K HA 0.772 5.091 4.320 -0.001 0.000 0.255 2 K C -1.600 174.987 176.600 -0.021 0.000 0.934 2 K CA -0.850 55.427 56.287 -0.016 0.000 0.801 2 K CB 2.874 35.368 32.500 -0.011 0.000 1.137 2 K HN 0.455 nan 8.250 nan 0.000 0.424 3 V N 3.642 123.541 119.914 -0.025 0.000 2.531 3 V HA 0.272 4.392 4.120 -0.001 0.000 0.301 3 V C -0.892 175.179 176.094 -0.038 0.000 1.034 3 V CA -0.997 61.281 62.300 -0.037 0.000 0.865 3 V CB 1.651 33.448 31.823 -0.043 0.000 0.995 3 V HN 0.567 nan 8.190 nan 0.000 0.424 4 L N 6.917 128.108 121.223 -0.054 0.000 2.261 4 L HA 0.567 4.906 4.340 -0.001 0.000 0.289 4 L C -0.268 176.547 176.870 -0.093 0.000 1.059 4 L CA 0.327 55.138 54.840 -0.047 0.000 0.816 4 L CB 1.247 43.268 42.059 -0.063 0.000 1.191 4 L HN 0.461 nan 8.230 nan 0.000 0.431 5 V N 6.528 126.407 119.914 -0.058 0.000 2.465 5 V HA 0.439 4.559 4.120 -0.001 0.000 0.279 5 V C 0.282 176.339 176.094 -0.061 0.000 1.045 5 V CA -0.510 61.734 62.300 -0.093 0.000 0.938 5 V CB 1.380 33.161 31.823 -0.070 0.000 0.986 5 V HN 0.521 nan 8.190 nan 0.000 0.467 6 I N 4.239 124.737 120.570 -0.121 0.000 2.474 6 I HA 0.471 4.640 4.170 -0.001 0.000 0.294 6 I C -0.298 175.844 176.117 0.041 0.000 1.005 6 I CA -0.417 60.872 61.300 -0.019 0.000 1.113 6 I CB 2.022 40.001 38.000 -0.036 0.000 1.289 6 I HN 0.575 nan 8.210 nan 0.000 0.436 7 N N 4.490 123.232 118.700 0.069 0.000 2.576 7 N HA 0.523 5.262 4.740 -0.001 0.000 0.269 7 N C -0.942 174.621 175.510 0.088 0.000 1.058 7 N CA -0.169 52.917 53.050 0.061 0.000 0.860 7 N CB 2.416 40.922 38.487 0.033 0.000 1.249 7 N HN 0.740 nan 8.380 nan 0.000 0.525 8 A N 1.259 124.127 122.820 0.080 0.000 2.312 8 A HA 0.895 5.214 4.320 -0.001 0.000 0.328 8 A C 0.406 178.038 177.584 0.080 0.000 1.158 8 A CA -0.458 51.632 52.037 0.089 0.000 0.821 8 A CB 1.141 20.121 19.000 -0.035 0.000 1.170 8 A HN 0.526 nan 8.150 nan 0.000 0.490 9 G N -0.811 108.085 108.800 0.160 0.000 2.818 9 G HA2 0.463 4.423 3.960 -0.001 0.000 0.286 9 G HA3 0.463 4.423 3.960 -0.001 0.000 0.286 9 G C 0.685 175.687 174.900 0.170 0.000 1.364 9 G CA 0.333 45.508 45.100 0.125 0.000 0.938 9 G HN 0.657 nan 8.290 nan 0.000 0.490 10 S N -0.360 115.397 115.700 0.095 0.000 2.380 10 S HA -0.172 4.297 4.470 -0.001 0.000 0.229 10 S C 1.926 176.636 174.600 0.184 0.000 1.043 10 S CA 2.122 60.384 58.200 0.104 0.000 1.038 10 S CB -0.193 63.023 63.200 0.028 0.000 0.872 10 S HN 1.220 nan 8.310 nan 0.000 0.456 11 S N -0.461 115.302 115.700 0.105 0.000 3.031 11 S HA 0.422 4.891 4.470 -0.001 0.000 0.253 11 S C -0.117 174.461 174.600 -0.035 0.000 0.996 11 S CA -0.291 57.909 58.200 -0.001 0.000 1.098 11 S CB 0.356 63.550 63.200 -0.011 0.000 1.042 11 S HN 0.387 nan 8.310 nan 0.000 0.593 12 S N 0.966 116.695 115.700 0.049 0.000 2.627 12 S HA 0.869 5.338 4.470 -0.001 0.000 0.283 12 S C -1.391 173.282 174.600 0.121 0.000 1.127 12 S CA -0.844 57.382 58.200 0.044 0.000 0.863 12 S CB 1.973 65.204 63.200 0.052 0.000 1.121 12 S HN 0.684 nan 8.310 nan 0.000 0.479 13 L N 1.116 122.398 121.223 0.098 0.000 2.620 13 L HA 0.523 4.862 4.340 -0.001 0.000 0.261 13 L C -1.291 175.659 176.870 0.134 0.000 0.978 13 L CA -0.297 54.638 54.840 0.158 0.000 0.897 13 L CB 1.272 43.450 42.059 0.199 0.000 1.207 13 L HN 0.846 nan 8.230 nan 0.000 0.425 14 K N 4.612 125.062 120.400 0.083 0.000 2.276 14 K HA 0.497 4.816 4.320 -0.001 0.000 0.285 14 K C -1.125 175.504 176.600 0.048 0.000 1.062 14 K CA -0.272 56.014 56.287 -0.001 0.000 0.918 14 K CB 0.799 33.283 32.500 -0.027 0.000 1.055 14 K HN 0.565 nan 8.250 nan 0.000 0.477 15 Y N -0.052 120.245 120.300 -0.004 0.000 2.630 15 Y HA 0.595 5.144 4.550 -0.002 0.000 0.337 15 Y C -0.852 175.034 175.900 -0.024 0.000 1.051 15 Y CA -1.293 56.796 58.100 -0.019 0.000 1.121 15 Y CB 1.521 39.972 38.460 -0.014 0.000 1.299 15 Y HN 0.497 nan 8.280 nan 0.000 0.498 16 Q N 1.908 121.842 119.800 0.223 0.000 2.507 16 Q HA 0.368 4.707 4.340 -0.001 0.000 0.242 16 Q C -2.602 173.463 176.000 0.109 0.000 0.911 16 Q CA -0.669 55.198 55.803 0.107 0.000 1.019 16 Q CB 1.962 30.689 28.738 -0.017 0.000 1.523 16 Q HN 0.915 nan 8.270 nan 0.000 0.459 17 L N 5.725 127.023 121.223 0.125 0.000 2.257 17 L HA 0.608 4.948 4.340 -0.001 0.000 0.290 17 L C -1.378 175.514 176.870 0.037 0.000 1.044 17 L CA 0.013 54.895 54.840 0.069 0.000 0.810 17 L CB 1.015 43.123 42.059 0.081 0.000 1.193 17 L HN 0.610 nan 8.230 nan 0.000 0.425 18 I N 4.091 124.664 120.570 0.006 0.000 2.433 18 I HA 0.279 4.448 4.170 -0.001 0.000 0.292 18 I C -0.590 175.516 176.117 -0.018 0.000 1.001 18 I CA -0.759 60.534 61.300 -0.010 0.000 1.119 18 I CB 1.834 39.818 38.000 -0.026 0.000 1.289 18 I HN 0.479 nan 8.210 nan 0.000 0.438 19 D N 7.163 127.546 120.400 -0.027 0.000 2.393 19 D HA 0.149 4.788 4.640 -0.001 0.000 0.232 19 D C 0.927 177.206 176.300 -0.035 0.000 1.192 19 D CA -0.326 53.654 54.000 -0.034 0.000 0.882 19 D CB 0.996 41.765 40.800 -0.052 0.000 1.038 19 D HN 0.345 nan 8.370 nan 0.000 0.499 20 M N 2.189 121.772 119.600 -0.028 0.000 2.539 20 M HA -0.104 4.375 4.480 -0.001 0.000 0.261 20 M C 1.761 178.047 176.300 -0.025 0.000 1.069 20 M CA 0.703 55.988 55.300 -0.025 0.000 1.081 20 M CB -1.138 31.450 32.600 -0.021 0.000 1.412 20 M HN 0.269 nan 8.290 nan 0.000 0.482 21 T N 1.977 116.514 114.554 -0.028 0.000 2.652 21 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 21 T C 1.233 175.914 174.700 -0.031 0.000 1.039 21 T CA 1.913 63.996 62.100 -0.028 0.000 1.153 21 T CB -0.383 68.465 68.868 -0.032 0.000 0.863 21 T HN 0.724 nan 8.240 nan 0.000 0.428 22 N N 0.040 118.715 118.700 -0.041 0.000 2.282 22 N HA 0.191 4.931 4.740 -0.001 0.000 0.240 22 N C -0.614 174.871 175.510 -0.042 0.000 1.182 22 N CA -0.173 52.851 53.050 -0.043 0.000 0.874 22 N CB 0.277 38.729 38.487 -0.058 0.000 1.126 22 N HN 0.223 nan 8.380 nan 0.000 0.516 23 E N 0.142 120.320 120.200 -0.036 0.000 2.365 23 E HA -0.233 4.116 4.350 -0.001 0.000 0.237 23 E C -0.894 175.682 176.600 -0.040 0.000 1.238 23 E CA 0.440 56.820 56.400 -0.032 0.000 0.718 23 E CB -1.346 28.342 29.700 -0.019 0.000 1.218 23 E HN 0.465 nan 8.360 nan 0.000 0.387 24 S N -0.246 115.419 115.700 -0.057 0.000 2.525 24 S HA 0.526 4.996 4.470 -0.001 0.000 0.278 24 S C 0.062 174.632 174.600 -0.051 0.000 1.234 24 S CA -0.003 58.154 58.200 -0.072 0.000 1.058 24 S CB 1.182 64.302 63.200 -0.132 0.000 0.983 24 S HN 0.379 nan 8.310 nan 0.000 0.495 25 A N 6.248 129.053 122.820 -0.026 0.000 2.671 25 A HA 0.365 4.684 4.320 -0.001 0.000 0.306 25 A C 1.214 178.832 177.584 0.057 0.000 1.473 25 A CA -0.413 51.629 52.037 0.007 0.000 1.155 25 A CB -0.537 18.467 19.000 0.006 0.000 1.123 25 A HN 0.998 nan 8.150 nan 0.000 0.545 26 L N 1.455 122.716 121.223 0.064 0.000 2.042 26 L HA -0.040 4.299 4.340 -0.001 0.000 0.210 26 L C 1.338 178.355 176.870 0.245 0.000 1.076 26 L CA 1.605 56.547 54.840 0.170 0.000 0.749 26 L CB -0.366 41.768 42.059 0.125 0.000 0.893 26 L HN 0.745 nan 8.230 nan 0.000 0.432 27 A N -1.240 121.674 122.820 0.156 0.000 2.574 27 A HA 0.672 4.991 4.320 -0.001 0.000 0.297 27 A C -1.379 176.257 177.584 0.085 0.000 1.062 27 A CA -0.415 51.708 52.037 0.142 0.000 0.686 27 A CB 1.841 20.951 19.000 0.183 0.000 1.285 27 A HN -0.199 nan 8.150 nan 0.000 0.403 28 V N 1.173 121.090 119.914 0.005 0.000 2.569 28 V HA 0.794 4.913 4.120 -0.001 0.000 0.301 28 V C 0.532 176.438 176.094 -0.313 0.000 1.044 28 V CA 0.304 62.515 62.300 -0.148 0.000 0.874 28 V CB 1.562 33.325 31.823 -0.099 0.000 1.002 28 V HN 1.553 nan 8.190 nan 0.000 0.424 29 G N 2.920 111.210 108.800 -0.849 0.000 2.949 29 G HA2 0.885 4.844 3.960 -0.001 0.000 0.285 29 G HA3 0.885 4.844 3.960 -0.001 0.000 0.285 29 G C -1.916 172.515 174.900 -0.783 0.000 1.395 29 G CA -0.793 43.763 45.100 -0.906 0.000 0.901 29 G HN 0.795 nan 8.290 nan 0.000 0.519 30 L N -1.326 119.686 121.223 -0.352 0.000 2.591 30 L HA 0.664 5.003 4.340 -0.001 0.000 0.257 30 L C -1.352 175.533 176.870 0.025 0.000 0.935 30 L CA -0.447 54.315 54.840 -0.130 0.000 0.873 30 L CB 1.704 43.702 42.059 -0.102 0.000 1.397 30 L HN 0.640 nan 8.230 nan 0.000 0.414 31 C N 2.896 122.235 119.300 0.064 0.000 2.345 31 C HA 0.779 5.238 4.460 -0.001 0.000 0.323 31 C C -0.220 174.774 174.990 0.008 0.000 1.276 31 C CA -0.528 58.521 59.018 0.052 0.000 1.543 31 C CB 0.949 28.729 27.740 0.066 0.000 2.211 31 C HN 0.841 nan 8.230 nan 0.000 0.493 32 E N 0.575 120.770 120.200 -0.008 0.000 2.339 32 E HA 0.547 4.897 4.350 -0.001 0.000 0.262 32 E C -0.567 176.015 176.600 -0.031 0.000 0.934 32 E CA -0.878 55.511 56.400 -0.017 0.000 0.802 32 E CB 0.918 30.611 29.700 -0.011 0.000 1.275 32 E HN 0.546 nan 8.360 nan 0.000 0.427 33 R N 0.536 121.019 120.500 -0.029 0.000 3.333 33 R HA -0.199 4.140 4.340 -0.001 0.000 0.256 33 R C -0.564 175.704 176.300 -0.053 0.000 1.010 33 R CA 0.225 56.305 56.100 -0.033 0.000 0.680 33 R CB -2.020 28.265 30.300 -0.024 0.000 1.102 33 R HN 0.457 nan 8.270 nan 0.000 0.440 34 I N 0.633 121.151 120.570 -0.087 0.000 2.347 34 I HA 0.177 4.346 4.170 -0.001 0.000 0.294 34 I C 1.549 177.608 176.117 -0.096 0.000 1.090 34 I CA 1.274 62.492 61.300 -0.137 0.000 1.314 34 I CB 1.074 38.886 38.000 -0.312 0.000 1.423 34 I HN 0.618 nan 8.210 nan 0.000 0.503 35 G N 5.443 114.206 108.800 -0.062 0.000 2.218 35 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.216 35 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.216 35 G C 0.210 175.097 174.900 -0.023 0.000 0.994 35 G CA -0.358 44.722 45.100 -0.034 0.000 0.637 35 G HN 0.479 nan 8.290 nan 0.000 0.505 36 I N 0.476 121.030 120.570 -0.026 0.000 3.775 36 I HA 0.485 4.654 4.170 -0.001 0.000 0.272 36 I C -0.066 176.039 176.117 -0.019 0.000 1.292 36 I CA -1.192 60.097 61.300 -0.019 0.000 1.050 36 I CB 0.494 38.483 38.000 -0.017 0.000 1.422 36 I HN -0.113 nan 8.210 nan 0.000 0.561 37 D N 1.456 121.846 120.400 -0.016 0.000 2.294 37 D HA 0.170 4.809 4.640 -0.001 0.000 0.250 37 D C -0.405 175.885 176.300 -0.017 0.000 1.058 37 D CA -0.123 53.867 54.000 -0.015 0.000 0.950 37 D CB 0.697 41.489 40.800 -0.013 0.000 1.158 37 D HN 0.499 nan 8.370 nan 0.000 0.453 38 N N 0.044 118.734 118.700 -0.017 0.000 2.758 38 N HA -0.160 4.579 4.740 -0.001 0.000 0.248 38 N C -0.638 174.860 175.510 -0.020 0.000 1.076 38 N CA 0.374 53.413 53.050 -0.018 0.000 0.696 38 N CB -1.484 36.994 38.487 -0.016 0.000 0.979 38 N HN 0.216 nan 8.380 nan 0.000 0.550 39 S N 0.418 116.104 115.700 -0.023 0.000 2.566 39 S HA 0.422 4.891 4.470 -0.001 0.000 0.280 39 S C 0.765 175.351 174.600 -0.023 0.000 1.343 39 S CA 0.042 58.225 58.200 -0.027 0.000 1.036 39 S CB 1.360 64.540 63.200 -0.033 0.000 0.866 39 S HN 0.427 nan 8.310 nan 0.000 0.526 40 I N 1.944 122.501 120.570 -0.021 0.000 2.908 40 I HA 0.587 4.756 4.170 -0.001 0.000 0.300 40 I C -1.835 174.280 176.117 -0.003 0.000 1.385 40 I CA -0.824 60.467 61.300 -0.015 0.000 1.004 40 I CB 1.538 39.529 38.000 -0.016 0.000 1.309 40 I HN 0.689 nan 8.210 nan 0.000 0.449 41 I N 5.559 126.133 120.570 0.006 0.000 2.534 41 I HA 0.535 4.704 4.170 -0.001 0.000 0.288 41 I C -1.202 174.934 176.117 0.032 0.000 1.077 41 I CA 0.052 61.375 61.300 0.038 0.000 1.051 41 I CB 1.975 40.014 38.000 0.064 0.000 1.234 41 I HN 0.663 nan 8.210 nan 0.000 0.425 42 T N 4.369 118.939 114.554 0.028 0.000 2.885 42 T HA 0.536 4.885 4.350 -0.001 0.000 0.285 42 T C -0.768 173.942 174.700 0.017 0.000 1.019 42 T CA -0.677 61.427 62.100 0.008 0.000 1.010 42 T CB 1.937 70.795 68.868 -0.017 0.000 1.022 42 T HN 0.712 nan 8.240 nan 0.000 0.466 43 Q N 0.846 120.665 119.800 0.032 0.000 2.379 43 Q HA 0.534 4.873 4.340 -0.001 0.000 0.278 43 Q C -1.785 174.242 176.000 0.046 0.000 1.068 43 Q CA -0.911 54.924 55.803 0.053 0.000 0.816 43 Q CB 2.163 31.002 28.738 0.169 0.000 1.387 43 Q HN 0.709 nan 8.270 nan 0.000 0.413 44 K N 3.176 123.591 120.400 0.024 0.000 2.463 44 K HA 0.373 4.692 4.320 -0.001 0.000 0.255 44 K C -1.342 175.277 176.600 0.033 0.000 0.942 44 K CA -0.574 55.729 56.287 0.027 0.000 0.814 44 K CB 1.678 34.177 32.500 -0.002 0.000 1.122 44 K HN 0.578 nan 8.250 nan 0.000 0.425 45 K N 3.144 123.549 120.400 0.007 0.000 2.107 45 K HA 0.124 4.443 4.320 -0.001 0.000 0.251 45 K C 1.052 177.597 176.600 -0.092 0.000 1.012 45 K CA -0.441 55.808 56.287 -0.064 0.000 0.920 45 K CB 0.369 32.740 32.500 -0.214 0.000 1.033 45 K HN 0.541 nan 8.250 nan 0.000 0.478 46 F N 0.783 120.732 119.950 -0.002 0.000 2.269 46 F HA -0.113 4.414 4.527 0.000 0.000 0.301 46 F C 1.241 177.030 175.800 -0.018 0.000 1.082 46 F CA 0.935 58.929 58.000 -0.010 0.000 1.360 46 F CB -0.444 38.550 39.000 -0.011 0.000 1.041 46 F HN 0.609 nan 8.300 nan 0.000 0.512 47 D N -0.763 119.222 120.400 -0.691 0.000 2.336 47 D HA 0.209 4.849 4.640 -0.001 0.000 0.229 47 D C 1.948 178.118 176.300 -0.216 0.000 1.061 47 D CA 0.626 54.377 54.000 -0.414 0.000 0.875 47 D CB -0.084 40.342 40.800 -0.622 0.000 0.904 47 D HN 0.535 nan 8.370 nan 0.000 0.525 48 G N 0.387 109.093 108.800 -0.157 0.000 2.317 48 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.227 48 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.227 48 G C 0.239 175.101 174.900 -0.064 0.000 1.042 48 G CA -0.024 45.029 45.100 -0.079 0.000 0.623 48 G HN 0.446 nan 8.290 nan 0.000 0.509 49 K N 1.486 121.807 120.400 -0.133 0.000 2.504 49 K HA 0.253 4.572 4.320 -0.001 0.000 0.278 49 K C 0.193 176.892 176.600 0.164 0.000 1.025 49 K CA 0.798 57.053 56.287 -0.053 0.000 1.093 49 K CB 0.311 32.547 32.500 -0.440 0.000 0.873 49 K HN 0.370 nan 8.250 nan 0.000 0.483 50 K N 2.331 122.899 120.400 0.279 0.000 2.259 50 K HA 0.440 4.759 4.320 -0.001 0.000 0.252 50 K C -0.984 175.685 176.600 0.115 0.000 0.936 50 K CA -0.970 55.423 56.287 0.177 0.000 0.810 50 K CB 1.360 33.905 32.500 0.075 0.000 1.143 50 K HN 0.222 nan 8.250 nan 0.000 0.427 51 L N 1.089 122.321 121.223 0.015 0.000 2.341 51 L HA 0.521 4.860 4.340 -0.001 0.000 0.267 51 L C -1.345 175.475 176.870 -0.084 0.000 1.009 51 L CA -0.119 54.631 54.840 -0.150 0.000 0.819 51 L CB 1.964 43.951 42.059 -0.119 0.000 1.323 51 L HN 0.785 nan 8.230 nan 0.000 0.425 52 E N 3.022 123.154 120.200 -0.114 0.000 2.321 52 E HA 0.366 4.715 4.350 -0.001 0.000 0.281 52 E C -1.863 174.693 176.600 -0.073 0.000 0.910 52 E CA -0.719 55.641 56.400 -0.067 0.000 0.770 52 E CB 1.614 31.279 29.700 -0.058 0.000 1.225 52 E HN 0.594 nan 8.360 nan 0.000 0.417 53 K N 5.485 125.857 120.400 -0.046 0.000 2.579 53 K HA 0.277 4.596 4.320 -0.001 0.000 0.250 53 K C -1.196 175.385 176.600 -0.033 0.000 0.952 53 K CA -0.753 55.507 56.287 -0.045 0.000 0.857 53 K CB 0.791 33.267 32.500 -0.040 0.000 1.123 53 K HN 0.381 nan 8.250 nan 0.000 0.433 54 L N 3.817 125.020 121.223 -0.034 0.000 2.342 54 L HA 0.309 4.648 4.340 -0.001 0.000 0.285 54 L C 0.181 177.035 176.870 -0.026 0.000 1.095 54 L CA 0.321 55.145 54.840 -0.028 0.000 0.843 54 L CB 0.172 42.215 42.059 -0.027 0.000 1.201 54 L HN 0.715 nan 8.230 nan 0.000 0.445 55 T N 1.367 115.906 114.554 -0.024 0.000 3.105 55 T HA 0.175 4.524 4.350 -0.001 0.000 0.321 55 T C -0.725 173.961 174.700 -0.023 0.000 1.135 55 T CA -0.731 61.355 62.100 -0.023 0.000 1.053 55 T CB 1.221 70.074 68.868 -0.024 0.000 1.133 55 T HN 0.532 nan 8.240 nan 0.000 0.463 56 D N 3.262 123.648 120.400 -0.022 0.000 2.520 56 D HA 0.149 4.788 4.640 -0.001 0.000 0.243 56 D C -0.139 176.145 176.300 -0.027 0.000 1.160 56 D CA 0.675 54.661 54.000 -0.023 0.000 0.877 56 D CB 0.332 41.120 40.800 -0.019 0.000 1.150 56 D HN 0.429 nan 8.370 nan 0.000 0.494 57 L N 6.491 127.693 121.223 -0.035 0.000 2.387 57 L HA 0.274 4.613 4.340 -0.001 0.000 0.259 57 L C -1.684 175.154 176.870 -0.053 0.000 1.050 57 L CA -1.619 53.194 54.840 -0.046 0.000 0.922 57 L CB 1.440 43.463 42.059 -0.061 0.000 1.280 57 L HN 0.352 nan 8.230 nan 0.000 0.449 58 P HA -0.106 nan 4.420 nan 0.000 0.214 58 P C 0.690 177.973 177.300 -0.029 0.000 1.163 58 P CA 1.156 64.240 63.100 -0.026 0.000 0.883 58 P CB 0.216 31.908 31.700 -0.013 0.000 0.788 59 T N -5.456 109.084 114.554 -0.023 0.000 2.927 59 T HA 0.319 4.669 4.350 -0.001 0.000 0.286 59 T C 0.651 175.332 174.700 -0.032 0.000 1.040 59 T CA -0.471 61.630 62.100 0.002 0.000 1.010 59 T CB 0.510 69.404 68.868 0.043 0.000 1.177 59 T HN -0.060 nan 8.240 nan 0.000 0.546 60 H N -0.685 118.388 119.070 0.004 0.000 2.521 60 H HA 0.160 4.716 4.556 -0.001 0.000 0.286 60 H C 2.197 177.528 175.328 0.003 0.000 1.034 60 H CA 1.462 57.515 56.048 0.007 0.000 1.278 60 H CB 0.187 29.953 29.762 0.007 0.000 1.386 60 H HN 0.640 nan 8.280 nan 0.000 0.567 61 K N 0.467 120.925 120.400 0.097 0.000 2.025 61 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 61 K C 1.202 177.813 176.600 0.018 0.000 1.049 61 K CA 1.677 57.994 56.287 0.051 0.000 0.933 61 K CB 0.165 32.688 32.500 0.038 0.000 0.714 61 K HN 0.252 nan 8.250 nan 0.000 0.438 62 D N 0.611 121.014 120.400 0.004 0.000 2.117 62 D HA -0.157 4.483 4.640 -0.001 0.000 0.197 62 D C 1.835 178.122 176.300 -0.021 0.000 0.987 62 D CA 1.363 55.356 54.000 -0.012 0.000 0.829 62 D CB -0.121 40.669 40.800 -0.018 0.000 0.961 62 D HN 0.386 nan 8.370 nan 0.000 0.460 63 A N 1.062 123.866 122.820 -0.026 0.000 1.933 63 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 63 A C 2.104 179.673 177.584 -0.026 0.000 1.175 63 A CA 0.774 52.794 52.037 -0.028 0.000 0.628 63 A CB -0.550 18.421 19.000 -0.048 0.000 0.814 63 A HN 0.183 nan 8.150 nan 0.000 0.444 64 L N -0.043 121.173 121.223 -0.011 0.000 2.275 64 L HA -0.029 4.310 4.340 -0.001 0.000 0.215 64 L C 1.980 178.811 176.870 -0.065 0.000 1.119 64 L CA 2.021 56.840 54.840 -0.035 0.000 0.790 64 L CB -0.677 41.384 42.059 0.003 0.000 0.919 64 L HN 0.594 nan 8.230 nan 0.000 0.443 65 E N -1.106 119.067 120.200 -0.045 0.000 2.086 65 E HA -0.143 4.206 4.350 -0.001 0.000 0.190 65 E C 1.720 178.284 176.600 -0.060 0.000 0.975 65 E CA 0.450 56.823 56.400 -0.046 0.000 0.813 65 E CB 0.264 29.947 29.700 -0.028 0.000 0.768 65 E HN 0.391 nan 8.360 nan 0.000 0.457 66 E N 0.318 120.484 120.200 -0.056 0.000 2.150 66 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 66 E C 2.187 178.732 176.600 -0.092 0.000 0.985 66 E CA 0.491 56.859 56.400 -0.054 0.000 0.814 66 E CB -0.111 29.570 29.700 -0.033 0.000 0.752 66 E HN 0.160 nan 8.360 nan 0.000 0.466 67 V N 0.892 120.710 119.914 -0.159 0.000 2.295 67 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 67 V C 2.520 178.426 176.094 -0.314 0.000 1.049 67 V CA 1.411 63.487 62.300 -0.374 0.000 1.024 67 V CB -0.484 31.016 31.823 -0.537 0.000 0.648 67 V HN 0.078 nan 8.190 nan 0.000 0.447 68 V N -0.528 119.267 119.914 -0.199 0.000 2.515 68 V HA -0.247 3.872 4.120 -0.001 0.000 0.250 68 V C 2.370 178.413 176.094 -0.085 0.000 1.058 68 V CA 1.869 64.090 62.300 -0.131 0.000 1.064 68 V CB -0.681 31.089 31.823 -0.089 0.000 0.675 68 V HN 0.525 nan 8.190 nan 0.000 0.461 69 K N 0.084 120.440 120.400 -0.073 0.000 2.097 69 K HA -0.041 4.279 4.320 -0.001 0.000 0.205 69 K C 2.274 178.857 176.600 -0.028 0.000 1.050 69 K CA 1.311 57.573 56.287 -0.041 0.000 0.938 69 K CB -0.305 32.173 32.500 -0.035 0.000 0.718 69 K HN 0.476 nan 8.250 nan 0.000 0.442 70 A N 1.058 123.855 122.820 -0.038 0.000 1.929 70 A HA -0.069 4.250 4.320 -0.001 0.000 0.216 70 A C 2.016 179.620 177.584 0.034 0.000 1.176 70 A CA 0.997 53.040 52.037 0.010 0.000 0.628 70 A CB -0.476 18.551 19.000 0.045 0.000 0.816 70 A HN 0.143 nan 8.150 nan 0.000 0.444 71 L N 0.041 121.256 121.223 -0.013 0.000 2.141 71 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 71 L C 2.253 179.139 176.870 0.027 0.000 1.094 71 L CA 1.640 56.489 54.840 0.014 0.000 0.763 71 L CB -0.495 41.538 42.059 -0.043 0.000 0.908 71 L HN 0.608 nan 8.230 nan 0.000 0.437 72 T N -4.644 109.917 114.554 0.010 0.000 3.186 72 T HA 0.044 4.393 4.350 -0.001 0.000 0.257 72 T C 0.499 175.218 174.700 0.032 0.000 1.029 72 T CA -0.539 61.572 62.100 0.018 0.000 0.916 72 T CB -0.342 68.528 68.868 0.002 0.000 1.041 72 T HN 0.075 nan 8.240 nan 0.000 0.562 73 D N 1.993 122.423 120.400 0.051 0.000 2.458 73 D HA -0.047 4.592 4.640 -0.001 0.000 0.243 73 D C 0.685 177.035 176.300 0.084 0.000 1.146 73 D CA 0.097 54.141 54.000 0.073 0.000 0.877 73 D CB 0.834 41.701 40.800 0.112 0.000 1.176 73 D HN 0.086 nan 8.370 nan 0.000 0.461 74 D N 2.777 123.221 120.400 0.073 0.000 2.158 74 D HA -0.208 4.431 4.640 -0.001 0.000 0.197 74 D C 1.231 177.568 176.300 0.061 0.000 0.995 74 D CA 1.253 55.289 54.000 0.060 0.000 0.846 74 D CB 0.437 41.267 40.800 0.050 0.000 0.941 74 D HN 0.710 nan 8.370 nan 0.000 0.456 75 E N -1.950 118.319 120.200 0.116 0.000 2.367 75 E HA -0.010 4.339 4.350 -0.001 0.000 0.204 75 E C 1.243 177.809 176.600 -0.057 0.000 0.840 75 E CA -0.133 56.288 56.400 0.034 0.000 1.051 75 E CB 0.200 29.939 29.700 0.065 0.000 1.051 75 E HN 0.081 nan 8.360 nan 0.000 0.509 76 F N 0.829 120.760 119.950 -0.031 0.000 2.727 76 F HA 0.339 4.864 4.527 -0.003 0.000 0.302 76 F C 1.183 176.969 175.800 -0.024 0.000 1.097 76 F CA 0.268 58.243 58.000 -0.041 0.000 1.330 76 F CB 0.643 39.625 39.000 -0.031 0.000 1.084 76 F HN -0.024 nan 8.300 nan 0.000 0.578 77 G N -0.075 108.811 108.800 0.142 0.000 2.543 77 G HA2 0.433 4.392 3.960 -0.001 0.000 0.290 77 G HA3 0.433 4.392 3.960 -0.001 0.000 0.290 77 G C 0.575 175.522 174.900 0.077 0.000 1.310 77 G CA 0.193 45.354 45.100 0.101 0.000 1.025 77 G HN 0.081 nan 8.290 nan 0.000 0.502 78 V N -2.768 117.201 119.914 0.091 0.000 3.398 78 V HA 0.458 4.577 4.120 -0.001 0.000 0.298 78 V C 0.528 176.674 176.094 0.086 0.000 1.496 78 V CA 0.030 62.402 62.300 0.119 0.000 1.044 78 V CB -1.304 30.621 31.823 0.169 0.000 0.880 78 V HN 0.674 nan 8.190 nan 0.000 0.443 79 I N -3.263 117.341 120.570 0.058 0.000 3.191 79 I HA 0.736 4.905 4.170 -0.001 0.000 0.313 79 I C 0.640 176.773 176.117 0.028 0.000 1.193 79 I CA -1.025 60.297 61.300 0.037 0.000 0.968 79 I CB 2.060 40.075 38.000 0.024 0.000 1.262 79 I HN -0.102 nan 8.210 nan 0.000 0.456 80 K N 1.139 121.550 120.400 0.019 0.000 2.121 80 K HA 0.153 4.472 4.320 -0.001 0.000 0.203 80 K C -0.333 176.272 176.600 0.008 0.000 1.041 80 K CA 1.506 57.802 56.287 0.014 0.000 0.969 80 K CB 0.094 32.601 32.500 0.012 0.000 0.799 80 K HN 0.933 nan 8.250 nan 0.000 0.456 81 D N -2.077 118.325 120.400 0.003 0.000 2.523 81 D HA 0.108 4.747 4.640 -0.001 0.000 0.236 81 D C 0.727 177.023 176.300 -0.007 0.000 1.094 81 D CA -0.654 53.345 54.000 -0.002 0.000 0.942 81 D CB 0.628 41.427 40.800 -0.002 0.000 1.447 81 D HN -0.034 nan 8.370 nan 0.000 0.479 82 M N 0.673 120.265 119.600 -0.013 0.000 2.195 82 M HA -0.088 4.391 4.480 -0.001 0.000 0.260 82 M C 1.669 177.960 176.300 -0.015 0.000 1.066 82 M CA 2.286 57.574 55.300 -0.019 0.000 1.089 82 M CB -0.512 32.075 32.600 -0.021 0.000 1.377 82 M HN 0.703 nan 8.290 nan 0.000 0.411 83 G N -0.027 108.767 108.800 -0.009 0.000 2.479 83 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.220 83 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.220 83 G C 1.135 176.031 174.900 -0.007 0.000 1.115 83 G CA 0.787 45.883 45.100 -0.007 0.000 0.757 83 G HN 0.639 nan 8.290 nan 0.000 0.560 84 E N -0.345 119.851 120.200 -0.006 0.000 2.472 84 E HA 0.038 4.388 4.350 -0.001 0.000 0.200 84 E C 0.305 176.900 176.600 -0.008 0.000 1.046 84 E CA -0.051 56.346 56.400 -0.005 0.000 0.871 84 E CB 0.051 29.751 29.700 0.000 0.000 0.806 84 E HN 0.451 nan 8.360 nan 0.000 0.533 85 I N 2.057 122.619 120.570 -0.014 0.000 2.269 85 I HA 0.037 4.206 4.170 -0.001 0.000 0.293 85 I C 0.700 176.806 176.117 -0.019 0.000 1.106 85 I CA -0.117 61.171 61.300 -0.020 0.000 1.248 85 I CB 0.443 38.424 38.000 -0.031 0.000 1.444 85 I HN 0.008 nan 8.210 nan 0.000 0.497 86 N N 4.099 122.789 118.700 -0.017 0.000 2.244 86 N HA 0.027 4.766 4.740 -0.001 0.000 0.183 86 N C 0.518 176.019 175.510 -0.015 0.000 1.016 86 N CA 0.565 53.607 53.050 -0.013 0.000 0.866 86 N CB 0.167 38.647 38.487 -0.011 0.000 0.980 86 N HN 0.671 nan 8.380 nan 0.000 0.430 87 A N -0.292 122.512 122.820 -0.026 0.000 2.599 87 A HA 0.640 4.960 4.320 -0.001 0.000 0.290 87 A C -1.729 175.817 177.584 -0.064 0.000 1.101 87 A CA -0.577 51.441 52.037 -0.033 0.000 0.674 87 A CB 1.327 20.311 19.000 -0.026 0.000 1.277 87 A HN -0.143 nan 8.150 nan 0.000 0.419 88 V N 0.507 120.366 119.914 -0.092 0.000 2.569 88 V HA 0.667 4.786 4.120 -0.001 0.000 0.301 88 V C 0.530 176.471 176.094 -0.256 0.000 1.044 88 V CA -0.067 62.119 62.300 -0.190 0.000 0.874 88 V CB 1.548 33.235 31.823 -0.228 0.000 1.002 88 V HN 1.482 nan 8.190 nan 0.000 0.424 89 G N 2.459 111.100 108.800 -0.266 0.000 2.367 89 G HA2 0.639 4.598 3.960 -0.001 0.000 0.314 89 G HA3 0.639 4.598 3.960 -0.001 0.000 0.314 89 G C -0.852 173.842 174.900 -0.344 0.000 1.130 89 G CA -0.268 44.699 45.100 -0.221 0.000 0.864 89 G HN 0.655 nan 8.290 nan 0.000 0.486 90 H N 0.786 119.781 119.070 -0.125 0.000 2.600 90 H HA 0.357 4.912 4.556 -0.001 0.000 0.357 90 H C -0.405 174.831 175.328 -0.154 0.000 1.106 90 H CA -0.610 55.354 56.048 -0.139 0.000 1.193 90 H CB 2.410 32.062 29.762 -0.184 0.000 1.594 90 H HN 0.451 nan 8.280 nan 0.000 0.526 91 R N 2.627 123.147 120.500 0.033 0.000 2.265 91 R HA 0.407 4.747 4.340 -0.001 0.000 0.314 91 R C -1.412 174.869 176.300 -0.031 0.000 1.053 91 R CA -0.484 55.603 56.100 -0.022 0.000 0.931 91 R CB 0.360 30.657 30.300 -0.004 0.000 1.024 91 R HN 0.298 nan 8.270 nan 0.000 0.457 92 V N 5.718 125.597 119.914 -0.059 0.000 2.525 92 V HA 0.124 4.243 4.120 -0.001 0.000 0.299 92 V C 1.066 177.259 176.094 0.166 0.000 1.034 92 V CA -0.634 61.682 62.300 0.026 0.000 0.863 92 V CB 1.812 33.626 31.823 -0.015 0.000 0.999 92 V HN 0.682 nan 8.190 nan 0.000 0.423 93 V N 2.646 122.647 119.914 0.145 0.000 2.229 93 V HA -0.085 4.034 4.120 -0.001 0.000 0.243 93 V C 0.835 177.128 176.094 0.331 0.000 1.042 93 V CA 1.561 63.951 62.300 0.149 0.000 1.000 93 V CB -0.301 31.478 31.823 -0.074 0.000 0.637 93 V HN 0.832 nan 8.190 nan 0.000 0.446 94 H N -0.754 118.450 119.070 0.224 0.000 2.481 94 H HA 0.480 5.035 4.556 -0.001 0.000 0.333 94 H C 0.666 176.051 175.328 0.095 0.000 1.066 94 H CA 0.239 56.395 56.048 0.179 0.000 1.209 94 H CB 1.685 31.474 29.762 0.044 0.000 1.445 94 H HN 0.182 nan 8.280 nan 0.000 0.488 95 G N 2.057 110.905 108.800 0.081 0.000 2.921 95 G HA2 0.374 4.333 3.960 -0.001 0.000 0.213 95 G HA3 0.374 4.333 3.960 -0.001 0.000 0.213 95 G C 0.645 175.472 174.900 -0.121 0.000 1.143 95 G CA 0.385 45.231 45.100 -0.423 0.000 0.764 95 G HN 1.020 nan 8.290 nan 0.000 0.542 96 G N 0.333 109.176 108.800 0.071 0.000 2.627 96 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.214 96 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.214 96 G C 0.420 175.284 174.900 -0.059 0.000 1.331 96 G CA 0.212 45.260 45.100 -0.087 0.000 0.891 96 G HN 0.138 nan 8.290 nan 0.000 0.539 97 E N 0.734 120.972 120.200 0.062 0.000 2.072 97 E HA -0.030 4.319 4.350 -0.001 0.000 0.191 97 E C 2.526 179.133 176.600 0.011 0.000 0.985 97 E CA 1.949 58.452 56.400 0.171 0.000 0.801 97 E CB -0.162 29.632 29.700 0.156 0.000 0.750 97 E HN 0.710 nan 8.360 nan 0.000 0.452 98 K N -0.051 120.297 120.400 -0.087 0.000 2.103 98 K HA -0.048 4.271 4.320 -0.001 0.000 0.204 98 K C -0.101 176.208 176.600 -0.486 0.000 1.052 98 K CA 0.842 56.958 56.287 -0.285 0.000 0.945 98 K CB -0.072 32.225 32.500 -0.339 0.000 0.722 98 K HN 0.047 nan 8.250 nan 0.000 0.443 99 F N 2.410 122.248 119.950 -0.188 0.000 2.347 99 F HA 0.213 4.740 4.527 -0.001 0.000 0.366 99 F C 0.238 175.727 175.800 -0.518 0.000 1.107 99 F CA -0.620 57.186 58.000 -0.323 0.000 1.058 99 F CB 1.955 40.684 39.000 -0.453 0.000 1.236 99 F HN 0.093 nan 8.300 nan 0.000 0.456 100 T N -1.934 112.591 114.554 -0.048 0.000 3.337 100 T HA 0.274 4.623 4.350 -0.001 0.000 0.299 100 T C -0.122 174.697 174.700 0.198 0.000 0.998 100 T CA -0.241 61.873 62.100 0.023 0.000 0.948 100 T CB -0.239 68.650 68.868 0.036 0.000 1.170 100 T HN 0.466 nan 8.240 nan 0.000 0.508 101 T N -1.042 113.716 114.554 0.341 0.000 3.032 101 T HA 0.596 4.945 4.350 -0.001 0.000 0.312 101 T C -0.379 174.559 174.700 0.397 0.000 1.078 101 T CA -0.610 61.679 62.100 0.315 0.000 1.028 101 T CB 1.495 70.479 68.868 0.193 0.000 1.091 101 T HN 0.072 nan 8.240 nan 0.000 0.457 102 S N 1.545 117.399 115.700 0.256 0.000 2.593 102 S HA 0.423 4.892 4.470 -0.001 0.000 0.303 102 S C 0.426 175.130 174.600 0.173 0.000 1.267 102 S CA 0.136 58.417 58.200 0.135 0.000 1.047 102 S CB -0.302 62.934 63.200 0.059 0.000 0.777 102 S HN 1.483 nan 8.310 nan 0.000 0.498 103 A N 2.115 125.009 122.820 0.124 0.000 2.566 103 A HA 0.589 4.908 4.320 -0.001 0.000 0.297 103 A C -0.851 176.788 177.584 0.092 0.000 1.059 103 A CA -0.854 51.273 52.037 0.150 0.000 0.691 103 A CB 0.751 19.912 19.000 0.269 0.000 1.282 103 A HN 0.663 nan 8.150 nan 0.000 0.401 104 L N 1.871 123.150 121.223 0.092 0.000 2.525 104 L HA 0.225 4.565 4.340 -0.001 0.000 0.278 104 L C -0.076 176.856 176.870 0.104 0.000 1.218 104 L CA 0.437 55.330 54.840 0.089 0.000 0.878 104 L CB -0.165 41.937 42.059 0.071 0.000 1.127 104 L HN 0.684 nan 8.230 nan 0.000 0.492 105 Y N 4.740 125.032 120.300 -0.014 0.000 2.511 105 Y HA 0.371 4.921 4.550 -0.001 0.000 0.332 105 Y C -0.063 175.823 175.900 -0.023 0.000 1.177 105 Y CA 0.084 58.163 58.100 -0.035 0.000 1.422 105 Y CB 0.284 38.729 38.460 -0.025 0.000 1.271 105 Y HN 0.856 nan 8.280 nan 0.000 0.550 106 D N 1.202 121.210 120.400 -0.653 0.000 2.639 106 D HA 0.174 4.813 4.640 -0.001 0.000 0.271 106 D C 0.111 176.064 176.300 -0.579 0.000 1.254 106 D CA -0.668 53.037 54.000 -0.492 0.000 0.810 106 D CB 0.699 41.386 40.800 -0.189 0.000 1.351 106 D HN 0.379 nan 8.370 nan 0.000 0.427 107 E N 0.123 120.115 120.200 -0.347 0.000 2.147 107 E HA -0.108 4.242 4.350 -0.001 0.000 0.199 107 E C 2.022 178.517 176.600 -0.175 0.000 1.005 107 E CA 2.113 58.370 56.400 -0.239 0.000 0.810 107 E CB -0.347 29.279 29.700 -0.124 0.000 0.736 107 E HN 0.601 nan 8.360 nan 0.000 0.460 108 G N 0.205 108.934 108.800 -0.119 0.000 2.402 108 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 108 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 108 G C 1.694 176.561 174.900 -0.055 0.000 1.162 108 G CA 0.890 45.987 45.100 -0.004 0.000 0.777 108 G HN 0.191 nan 8.290 nan 0.000 0.539 109 V N 0.669 120.412 119.914 -0.285 0.000 2.427 109 V HA -0.117 4.002 4.120 -0.001 0.000 0.248 109 V C 2.477 178.451 176.094 -0.200 0.000 1.051 109 V CA 1.975 63.953 62.300 -0.537 0.000 1.048 109 V CB -0.346 31.200 31.823 -0.463 0.000 0.666 109 V HN 0.542 nan 8.190 nan 0.000 0.456 110 E N 0.547 120.651 120.200 -0.160 0.000 2.204 110 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 110 E C 2.286 178.878 176.600 -0.013 0.000 0.989 110 E CA 1.198 57.605 56.400 0.012 0.000 0.824 110 E CB -0.007 29.675 29.700 -0.029 0.000 0.756 110 E HN 0.603 nan 8.360 nan 0.000 0.477 111 K N 0.118 120.494 120.400 -0.040 0.000 2.031 111 K HA -0.093 4.226 4.320 -0.001 0.000 0.205 111 K C 2.064 178.666 176.600 0.003 0.000 1.049 111 K CA 1.038 57.311 56.287 -0.024 0.000 0.939 111 K CB -0.148 32.352 32.500 0.000 0.000 0.717 111 K HN 0.118 nan 8.250 nan 0.000 0.438 112 A N 1.436 124.294 122.820 0.063 0.000 1.933 112 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 112 A C 2.061 179.694 177.584 0.082 0.000 1.175 112 A CA 1.342 53.451 52.037 0.119 0.000 0.628 112 A CB -0.528 18.665 19.000 0.322 0.000 0.814 112 A HN 0.344 nan 8.150 nan 0.000 0.444 113 I N -0.419 120.210 120.570 0.098 0.000 2.142 113 I HA -0.281 3.888 4.170 -0.001 0.000 0.240 113 I C 2.472 178.702 176.117 0.187 0.000 1.078 113 I CA 1.653 63.067 61.300 0.189 0.000 1.343 113 I CB -0.331 37.807 38.000 0.231 0.000 1.046 113 I HN 0.286 nan 8.210 nan 0.000 0.405 114 K N 0.569 120.926 120.400 -0.071 0.000 2.026 114 K HA -0.202 4.118 4.320 -0.001 0.000 0.208 114 K C 1.710 178.056 176.600 -0.423 0.000 1.048 114 K CA 1.702 57.581 56.287 -0.679 0.000 0.929 114 K CB -0.372 31.756 32.500 -0.621 0.000 0.713 114 K HN 0.245 nan 8.250 nan 0.000 0.439 115 D N 0.548 120.844 120.400 -0.173 0.000 2.228 115 D HA -0.145 4.494 4.640 -0.001 0.000 0.203 115 D C 1.412 177.687 176.300 -0.042 0.000 0.988 115 D CA 0.918 54.862 54.000 -0.093 0.000 0.864 115 D CB -0.221 40.553 40.800 -0.042 0.000 0.928 115 D HN 0.216 nan 8.370 nan 0.000 0.469 116 C N 0.299 119.602 119.300 0.005 0.000 2.673 116 C HA 0.132 4.592 4.460 -0.001 0.000 0.274 116 C C 1.988 177.029 174.990 0.085 0.000 1.276 116 C CA -0.841 58.147 59.018 -0.050 0.000 1.701 116 C CB -1.573 26.086 27.740 -0.135 0.000 1.836 116 C HN 0.159 nan 8.230 nan 0.000 0.596 117 F N 2.832 122.730 119.950 -0.087 0.000 2.147 117 F HA -0.205 4.322 4.527 -0.001 0.000 0.301 117 F C 2.443 178.189 175.800 -0.090 0.000 1.084 117 F CA 2.086 60.044 58.000 -0.070 0.000 1.268 117 F CB -0.804 38.167 39.000 -0.047 0.000 1.009 117 F HN 0.503 nan 8.300 nan 0.000 0.486 118 E N -0.224 120.037 120.200 0.101 0.000 2.274 118 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 118 E C 1.889 178.443 176.600 -0.077 0.000 0.996 118 E CA 1.012 57.419 56.400 0.012 0.000 0.840 118 E CB -0.655 29.056 29.700 0.017 0.000 0.772 118 E HN 0.415 nan 8.360 nan 0.000 0.491 119 L N 0.217 121.334 121.223 -0.177 0.000 2.492 119 L HA 0.198 4.537 4.340 -0.001 0.000 0.223 119 L C 1.159 177.922 176.870 -0.177 0.000 1.132 119 L CA 0.485 55.126 54.840 -0.333 0.000 0.850 119 L CB 0.210 41.798 42.059 -0.785 0.000 0.966 119 L HN 0.194 nan 8.230 nan 0.000 0.454 120 A N -0.606 122.140 122.820 -0.122 0.000 3.448 120 A HA 0.332 4.651 4.320 -0.001 0.000 0.232 120 A C -1.740 175.744 177.584 -0.168 0.000 1.018 120 A CA -0.550 51.420 52.037 -0.112 0.000 0.996 120 A CB -0.073 18.901 19.000 -0.043 0.000 1.283 120 A HN -0.094 nan 8.150 nan 0.000 0.586 121 P HA -0.225 nan 4.420 nan 0.000 0.218 121 P C 1.225 178.357 177.300 -0.279 0.000 1.150 121 P CA 1.228 64.212 63.100 -0.194 0.000 0.841 121 P CB 0.135 31.762 31.700 -0.120 0.000 0.784 122 L N -2.624 118.368 121.223 -0.385 0.000 2.446 122 L HA 0.009 4.348 4.340 -0.001 0.000 0.219 122 L C 2.223 178.721 176.870 -0.620 0.000 1.116 122 L CA 0.891 55.412 54.840 -0.531 0.000 0.844 122 L CB -0.686 40.963 42.059 -0.683 0.000 0.970 122 L HN 0.098 nan 8.230 nan 0.000 0.457 123 H N -2.666 116.299 119.070 -0.174 0.000 2.326 123 H HA 0.127 4.682 4.556 -0.002 0.000 0.272 123 H C 1.782 176.989 175.328 -0.201 0.000 0.949 123 H CA 0.054 56.008 56.048 -0.158 0.000 1.175 123 H CB 0.111 29.792 29.762 -0.135 0.000 1.462 123 H HN -0.009 nan 8.280 nan 0.000 0.514 124 N N 1.252 119.884 118.700 -0.113 0.000 2.061 124 N HA -0.110 4.629 4.740 -0.001 0.000 0.193 124 N C -1.164 174.054 175.510 -0.487 0.000 1.030 124 N CA 1.671 54.610 53.050 -0.184 0.000 0.856 124 N CB -1.047 37.390 38.487 -0.084 0.000 1.023 124 N HN 0.238 nan 8.380 nan 0.000 0.424 125 P HA -0.083 nan 4.420 nan 0.000 0.215 125 P C -1.393 175.662 177.300 -0.409 0.000 1.157 125 P CA 2.191 64.652 63.100 -1.066 0.000 0.874 125 P CB -0.796 30.372 31.700 -0.887 0.000 0.790 126 P HA -0.109 nan 4.420 nan 0.000 0.217 126 P C 1.270 178.418 177.300 -0.253 0.000 1.150 126 P CA 1.364 64.316 63.100 -0.246 0.000 0.832 126 P CB -0.463 31.156 31.700 -0.135 0.000 0.787 127 N N -0.803 117.799 118.700 -0.163 0.000 2.084 127 N HA -0.159 4.581 4.740 -0.001 0.000 0.190 127 N C 1.639 177.039 175.510 -0.182 0.000 1.030 127 N CA 1.227 54.201 53.050 -0.128 0.000 0.849 127 N CB -0.946 37.505 38.487 -0.061 0.000 1.012 127 N HN 0.070 nan 8.380 nan 0.000 0.423 128 M N 0.958 120.484 119.600 -0.123 0.000 2.108 128 M HA -0.021 4.458 4.480 -0.001 0.000 0.261 128 M C 1.908 178.129 176.300 -0.132 0.000 1.066 128 M CA 1.310 56.572 55.300 -0.064 0.000 1.107 128 M CB -0.391 32.314 32.600 0.176 0.000 1.356 128 M HN 0.093 nan 8.290 nan 0.000 0.406 129 M N -1.220 118.270 119.600 -0.184 0.000 2.080 129 M HA -0.114 4.365 4.480 -0.001 0.000 0.260 129 M C 2.190 178.347 176.300 -0.237 0.000 1.068 129 M CA 1.797 56.961 55.300 -0.226 0.000 1.109 129 M CB -1.312 31.038 32.600 -0.418 0.000 1.342 129 M HN 0.498 nan 8.290 nan 0.000 0.405 130 G N 0.642 109.261 108.800 -0.301 0.000 2.440 130 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.218 130 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.218 130 G C 1.478 176.284 174.900 -0.157 0.000 1.154 130 G CA 0.754 45.774 45.100 -0.132 0.000 0.767 130 G HN 0.418 nan 8.290 nan 0.000 0.552 131 I N 0.944 121.262 120.570 -0.419 0.000 2.286 131 I HA -0.157 4.013 4.170 -0.001 0.000 0.248 131 I C 2.921 178.852 176.117 -0.309 0.000 1.115 131 I CA 1.017 61.922 61.300 -0.658 0.000 1.392 131 I CB -0.130 37.412 38.000 -0.762 0.000 1.065 131 I HN 0.111 nan 8.210 nan 0.000 0.418 132 S N 0.748 116.344 115.700 -0.173 0.000 2.357 132 S HA -0.058 4.411 4.470 -0.001 0.000 0.221 132 S C 2.326 176.909 174.600 -0.028 0.000 1.031 132 S CA 1.092 59.250 58.200 -0.069 0.000 0.982 132 S CB -0.309 62.874 63.200 -0.028 0.000 0.853 132 S HN 0.512 nan 8.310 nan 0.000 0.458 133 A N 0.544 123.359 122.820 -0.010 0.000 1.917 133 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 133 A C 2.424 180.021 177.584 0.022 0.000 1.182 133 A CA 1.792 53.848 52.037 0.031 0.000 0.633 133 A CB -1.478 17.570 19.000 0.080 0.000 0.819 133 A HN 0.602 nan 8.150 nan 0.000 0.448 134 C N -0.977 118.337 119.300 0.023 0.000 2.413 134 C HA 0.006 4.465 4.460 -0.001 0.000 0.276 134 C C 3.219 178.220 174.990 0.018 0.000 1.236 134 C CA 1.323 60.365 59.018 0.041 0.000 1.735 134 C CB -1.292 26.525 27.740 0.129 0.000 2.031 134 C HN 0.686 nan 8.230 nan 0.000 0.474 135 A N -0.368 122.453 122.820 0.001 0.000 2.067 135 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 135 A C 1.952 179.549 177.584 0.021 0.000 1.158 135 A CA 1.522 53.570 52.037 0.019 0.000 0.661 135 A CB -0.498 18.521 19.000 0.031 0.000 0.801 135 A HN 0.818 nan 8.150 nan 0.000 0.452 136 E N -0.754 119.455 120.200 0.015 0.000 2.385 136 E HA 0.044 4.393 4.350 -0.001 0.000 0.194 136 E C 1.124 177.730 176.600 0.010 0.000 1.013 136 E CA 0.198 56.607 56.400 0.015 0.000 0.866 136 E CB 0.118 29.828 29.700 0.016 0.000 0.832 136 E HN 0.534 nan 8.360 nan 0.000 0.500 137 I N 0.462 121.036 120.570 0.007 0.000 3.194 137 I HA 0.054 4.223 4.170 -0.001 0.000 0.271 137 I C 1.366 177.481 176.117 -0.003 0.000 1.150 137 I CA 0.822 62.121 61.300 -0.001 0.000 1.440 137 I CB -0.039 37.956 38.000 -0.008 0.000 1.276 137 I HN 0.094 nan 8.210 nan 0.000 0.457 138 M N 0.377 119.978 119.600 0.001 0.000 2.746 138 M HA 0.428 4.908 4.480 -0.001 0.000 0.209 138 M C -2.338 173.969 176.300 0.012 0.000 1.077 138 M CA -1.461 53.840 55.300 0.001 0.000 0.695 138 M CB 0.961 33.556 32.600 -0.009 0.000 1.416 138 M HN -0.260 nan 8.290 nan 0.000 0.459 139 P HA -0.044 nan 4.420 nan 0.000 0.216 139 P C 1.676 178.994 177.300 0.029 0.000 1.150 139 P CA 1.765 64.881 63.100 0.028 0.000 0.837 139 P CB 0.098 31.812 31.700 0.024 0.000 0.786 140 G N -1.463 107.349 108.800 0.019 0.000 2.650 140 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.214 140 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.214 140 G C 0.402 175.313 174.900 0.018 0.000 1.136 140 G CA 0.326 45.437 45.100 0.018 0.000 0.789 140 G HN 0.229 nan 8.290 nan 0.000 0.536 141 T N 2.609 117.173 114.554 0.016 0.000 2.869 141 T HA 0.407 4.756 4.350 -0.001 0.000 0.295 141 T C -2.370 172.345 174.700 0.025 0.000 0.987 141 T CA -0.876 61.231 62.100 0.012 0.000 1.109 141 T CB 1.783 70.650 68.868 -0.002 0.000 0.932 141 T HN -0.077 nan 8.240 nan 0.000 0.518 142 P HA 0.289 nan 4.420 nan 0.000 0.271 142 P C -0.642 176.680 177.300 0.036 0.000 1.218 142 P CA -0.129 62.993 63.100 0.037 0.000 0.780 142 P CB 0.446 32.161 31.700 0.025 0.000 0.901 143 M N 1.700 121.344 119.600 0.074 0.000 2.395 143 M HA 0.420 4.899 4.480 -0.001 0.000 0.307 143 M C -1.064 175.293 176.300 0.094 0.000 1.091 143 M CA -0.874 54.471 55.300 0.075 0.000 0.919 143 M CB 2.392 35.045 32.600 0.088 0.000 1.662 143 M HN -0.027 nan 8.290 nan 0.000 0.440 144 V N 4.068 124.009 119.914 0.045 0.000 2.680 144 V HA 0.576 4.695 4.120 -0.001 0.000 0.309 144 V C -0.546 175.543 176.094 -0.010 0.000 1.052 144 V CA -0.844 61.473 62.300 0.029 0.000 0.908 144 V CB 2.455 34.278 31.823 -0.001 0.000 1.001 144 V HN 0.620 nan 8.190 nan 0.000 0.431 145 I N 3.776 124.305 120.570 -0.068 0.000 2.441 145 I HA 0.535 4.704 4.170 -0.001 0.000 0.295 145 I C -0.318 175.557 176.117 -0.404 0.000 0.994 145 I CA -0.663 60.486 61.300 -0.252 0.000 1.144 145 I CB 1.800 39.594 38.000 -0.343 0.000 1.314 145 I HN 0.254 nan 8.210 nan 0.000 0.445 146 V N 6.572 126.230 119.914 -0.428 0.000 2.444 146 V HA 0.426 4.545 4.120 -0.001 0.000 0.294 146 V C -0.477 175.381 176.094 -0.393 0.000 1.022 146 V CA -0.604 61.505 62.300 -0.319 0.000 0.850 146 V CB 1.649 33.394 31.823 -0.130 0.000 0.992 146 V HN 0.347 nan 8.190 nan 0.000 0.426 147 F N 2.006 121.997 119.950 0.068 0.000 2.385 147 F HA 0.385 4.911 4.527 -0.001 0.000 0.336 147 F C 1.308 177.149 175.800 0.068 0.000 1.100 147 F CA -0.695 57.351 58.000 0.077 0.000 1.116 147 F CB 0.920 39.979 39.000 0.098 0.000 1.166 147 F HN 0.467 nan 8.300 nan 0.000 0.511 148 D N -0.057 120.512 120.400 0.283 0.000 2.263 148 D HA -0.129 4.510 4.640 -0.001 0.000 0.208 148 D C 2.152 178.557 176.300 0.174 0.000 0.971 148 D CA 1.692 55.826 54.000 0.224 0.000 0.867 148 D CB -0.061 40.923 40.800 0.308 0.000 0.929 148 D HN 0.648 nan 8.370 nan 0.000 0.492 149 T N -2.572 112.068 114.554 0.143 0.000 3.043 149 T HA 0.216 4.565 4.350 -0.001 0.000 0.263 149 T C 2.046 176.783 174.700 0.060 0.000 1.094 149 T CA 0.575 62.688 62.100 0.020 0.000 1.127 149 T CB -0.115 68.699 68.868 -0.090 0.000 0.905 149 T HN 0.045 nan 8.240 nan 0.000 0.490 150 A N 2.203 125.099 122.820 0.126 0.000 1.882 150 A HA -0.165 4.154 4.320 -0.001 0.000 0.220 150 A C 1.940 179.573 177.584 0.082 0.000 1.253 150 A CA 2.105 54.219 52.037 0.129 0.000 0.664 150 A CB -1.556 17.553 19.000 0.182 0.000 0.838 150 A HN 0.523 nan 8.150 nan 0.000 0.460 151 F N 0.518 120.368 119.950 -0.167 0.000 2.236 151 F HA -0.206 4.321 4.527 -0.001 0.000 0.302 151 F C 2.089 177.734 175.800 -0.258 0.000 1.073 151 F CA 2.017 59.873 58.000 -0.241 0.000 1.336 151 F CB -0.292 38.509 39.000 -0.332 0.000 1.040 151 F HN 0.449 nan 8.300 nan 0.000 0.507 152 H N -0.739 118.263 119.070 -0.115 0.000 2.539 152 H HA 0.104 4.659 4.556 -0.002 0.000 0.267 152 H C 1.873 177.059 175.328 -0.235 0.000 0.982 152 H CA 0.383 56.267 56.048 -0.273 0.000 1.146 152 H CB -0.183 29.450 29.762 -0.215 0.000 1.382 152 H HN 0.355 nan 8.280 nan 0.000 0.577 153 Q N 0.669 120.417 119.800 -0.086 0.000 2.364 153 Q HA -0.069 4.270 4.340 -0.001 0.000 0.209 153 Q C 1.492 177.418 176.000 -0.124 0.000 0.977 153 Q CA 1.271 57.013 55.803 -0.102 0.000 0.885 153 Q CB -0.287 28.421 28.738 -0.050 0.000 0.941 153 Q HN 0.557 nan 8.270 nan 0.000 0.464 154 T N -3.259 111.208 114.554 -0.144 0.000 3.272 154 T HA 0.258 4.608 4.350 -0.001 0.000 0.250 154 T C 0.851 175.471 174.700 -0.134 0.000 1.082 154 T CA -0.185 61.838 62.100 -0.128 0.000 0.968 154 T CB -0.124 68.659 68.868 -0.141 0.000 1.015 154 T HN -0.016 nan 8.240 nan 0.000 0.563 155 M N 3.237 122.759 119.600 -0.130 0.000 2.243 155 M HA 0.311 4.790 4.480 -0.001 0.000 0.341 155 M C -2.067 174.196 176.300 -0.060 0.000 1.130 155 M CA -1.924 53.301 55.300 -0.126 0.000 1.162 155 M CB 0.594 33.133 32.600 -0.102 0.000 1.497 155 M HN 0.027 nan 8.290 nan 0.000 0.456 156 P HA 0.263 nan 4.420 nan 0.000 0.279 156 P C -2.568 174.317 177.300 -0.692 0.000 1.252 156 P CA -1.526 61.301 63.100 -0.455 0.000 0.811 156 P CB 0.302 31.490 31.700 -0.853 0.000 1.035 157 P HA -0.176 nan 4.420 nan 0.000 0.216 157 P C 1.381 178.147 177.300 -0.889 0.000 1.153 157 P CA 1.662 64.023 63.100 -1.232 0.000 0.858 157 P CB -0.748 30.624 31.700 -0.546 0.000 0.789 158 Y N -1.859 118.178 120.300 -0.439 0.000 2.716 158 Y HA 0.255 4.804 4.550 -0.001 0.000 0.302 158 Y C 1.687 177.411 175.900 -0.294 0.000 1.160 158 Y CA 0.269 58.183 58.100 -0.309 0.000 1.362 158 Y CB -1.347 36.995 38.460 -0.198 0.000 0.988 158 Y HN -0.108 nan 8.280 nan 0.000 0.546 159 A N -0.147 122.326 122.820 -0.578 0.000 1.997 159 A HA 0.107 4.426 4.320 -0.001 0.000 0.198 159 A C 1.510 178.869 177.584 -0.376 0.000 1.449 159 A CA 0.320 52.118 52.037 -0.398 0.000 0.908 159 A CB -0.991 17.736 19.000 -0.456 0.000 0.984 159 A HN 0.548 nan 8.150 nan 0.000 0.487 160 Y N -1.379 118.678 120.300 -0.404 0.000 2.544 160 Y HA 0.474 5.023 4.550 -0.001 0.000 0.286 160 Y C 0.619 176.198 175.900 -0.536 0.000 1.141 160 Y CA -0.723 57.108 58.100 -0.449 0.000 1.299 160 Y CB -0.351 37.873 38.460 -0.394 0.000 1.030 160 Y HN 0.015 nan 8.280 nan 0.000 0.543 161 M N 1.198 120.439 119.600 -0.598 0.000 2.235 161 M HA 0.182 4.661 4.480 -0.001 0.000 0.351 161 M C -1.204 174.871 176.300 -0.375 0.000 1.178 161 M CA -0.675 54.348 55.300 -0.462 0.000 1.143 161 M CB 0.302 32.618 32.600 -0.473 0.000 1.530 161 M HN 0.166 nan 8.290 nan 0.000 0.461 162 Y N -0.108 120.132 120.300 -0.100 0.000 2.419 162 Y HA 0.485 5.034 4.550 -0.002 0.000 0.328 162 Y C 0.708 176.586 175.900 -0.037 0.000 1.162 162 Y CA -0.929 57.143 58.100 -0.047 0.000 1.174 162 Y CB 1.156 39.594 38.460 -0.037 0.000 1.228 162 Y HN 0.734 nan 8.280 nan 0.000 0.473 163 A N 4.189 127.109 122.820 0.166 0.000 3.135 163 A HA 0.453 4.772 4.320 -0.001 0.000 0.253 163 A C -0.477 177.162 177.584 0.091 0.000 1.638 163 A CA 0.049 52.144 52.037 0.096 0.000 1.295 163 A CB -1.421 17.620 19.000 0.069 0.000 1.106 163 A HN 0.673 nan 8.150 nan 0.000 0.648 164 L N -0.467 120.816 121.223 0.100 0.000 2.271 164 L HA 0.480 4.820 4.340 -0.001 0.000 0.265 164 L C -2.240 174.683 176.870 0.090 0.000 1.013 164 L CA -2.670 52.212 54.840 0.070 0.000 0.820 164 L CB 1.315 43.397 42.059 0.038 0.000 1.352 164 L HN 0.098 nan 8.230 nan 0.000 0.443 165 P HA -0.064 nan 4.420 nan 0.000 0.261 165 P C -0.081 177.310 177.300 0.151 0.000 1.183 165 P CA 0.233 63.400 63.100 0.111 0.000 0.761 165 P CB 0.207 31.957 31.700 0.083 0.000 0.785 166 Y N 4.144 124.491 120.300 0.078 0.000 2.193 166 Y HA -0.321 4.228 4.550 -0.001 0.000 0.285 166 Y C 1.995 177.987 175.900 0.153 0.000 1.166 166 Y CA 2.344 60.515 58.100 0.119 0.000 1.181 166 Y CB -0.288 38.229 38.460 0.095 0.000 0.976 166 Y HN 0.484 nan 8.280 nan 0.000 0.520 167 D N -0.446 120.068 120.400 0.191 0.000 2.221 167 D HA -0.241 4.398 4.640 -0.001 0.000 0.204 167 D C 2.039 178.366 176.300 0.045 0.000 0.982 167 D CA 1.440 55.503 54.000 0.106 0.000 0.857 167 D CB -0.740 40.123 40.800 0.104 0.000 0.934 167 D HN 0.447 nan 8.370 nan 0.000 0.475 168 L N -0.328 120.935 121.223 0.068 0.000 2.083 168 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 168 L C 2.686 179.593 176.870 0.061 0.000 1.083 168 L CA 1.114 56.008 54.840 0.091 0.000 0.752 168 L CB -0.659 41.429 42.059 0.048 0.000 0.899 168 L HN 0.062 nan 8.230 nan 0.000 0.433 169 Y N 1.159 121.369 120.300 -0.150 0.000 2.293 169 Y HA -0.201 4.348 4.550 -0.001 0.000 0.291 169 Y C 2.262 178.072 175.900 -0.150 0.000 1.137 169 Y CA 1.523 59.508 58.100 -0.191 0.000 1.202 169 Y CB -0.125 38.094 38.460 -0.402 0.000 0.990 169 Y HN 0.236 nan 8.280 nan 0.000 0.537 170 E N -0.095 119.878 120.200 -0.379 0.000 2.102 170 E HA -0.086 4.264 4.350 -0.001 0.000 0.190 170 E C 2.006 178.467 176.600 -0.232 0.000 0.971 170 E CA 0.696 56.877 56.400 -0.365 0.000 0.821 170 E CB -0.131 29.466 29.700 -0.172 0.000 0.777 170 E HN 0.295 nan 8.360 nan 0.000 0.460 171 K N 0.193 120.492 120.400 -0.169 0.000 2.288 171 K HA -0.092 4.227 4.320 -0.001 0.000 0.201 171 K C 0.834 177.108 176.600 -0.543 0.000 1.048 171 K CA 1.032 57.146 56.287 -0.288 0.000 0.956 171 K CB 0.282 32.664 32.500 -0.197 0.000 0.746 171 K HN 0.225 nan 8.250 nan 0.000 0.461 172 H N -2.075 116.967 119.070 -0.046 0.000 3.480 172 H HA 0.126 4.681 4.556 -0.001 0.000 0.257 172 H C 0.439 175.800 175.328 0.055 0.000 1.196 172 H CA 0.443 56.497 56.048 0.010 0.000 1.100 172 H CB 1.335 31.109 29.762 0.020 0.000 1.683 172 H HN 0.362 nan 8.280 nan 0.000 0.702 173 G N 1.976 110.807 108.800 0.051 0.000 2.283 173 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.280 173 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.280 173 G C 0.324 175.393 174.900 0.282 0.000 1.029 173 G CA 0.569 45.733 45.100 0.107 0.000 0.840 173 G HN 0.203 nan 8.290 nan 0.000 0.505 174 V N 1.324 121.290 119.914 0.087 0.000 2.397 174 V HA 0.534 4.653 4.120 -0.001 0.000 0.262 174 V C 0.880 177.034 176.094 0.101 0.000 1.047 174 V CA 0.864 62.993 62.300 -0.286 0.000 1.003 174 V CB -0.123 31.437 31.823 -0.438 0.000 1.037 174 V HN 0.864 nan 8.190 nan 0.000 0.480 175 R N 3.352 123.993 120.500 0.235 0.000 2.766 175 R HA 0.613 4.952 4.340 -0.001 0.000 0.270 175 R C -0.864 175.574 176.300 0.229 0.000 1.035 175 R CA -1.204 55.024 56.100 0.213 0.000 0.911 175 R CB 1.597 31.931 30.300 0.057 0.000 1.243 175 R HN 0.310 nan 8.270 nan 0.000 0.460 176 K N 0.384 120.715 120.400 -0.116 0.000 2.218 176 K HA 0.153 4.472 4.320 -0.001 0.000 0.276 176 K C -0.719 175.711 176.600 -0.285 0.000 1.022 176 K CA -0.114 56.129 56.287 -0.074 0.000 0.946 176 K CB 0.526 32.870 32.500 -0.260 0.000 1.000 176 K HN 0.598 nan 8.250 nan 0.000 0.468 177 Y N 1.840 122.115 120.300 -0.042 0.000 2.740 177 Y HA 0.272 4.821 4.550 -0.001 0.000 0.257 177 Y C 0.800 176.401 175.900 -0.497 0.000 1.064 177 Y CA 0.833 58.774 58.100 -0.264 0.000 1.351 177 Y CB 0.419 38.671 38.460 -0.346 0.000 1.439 177 Y HN 0.946 nan 8.280 nan 0.000 0.488 178 G N -0.016 108.373 108.800 -0.684 0.000 2.663 178 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.686 178 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.686 178 G C -1.137 173.062 174.900 -1.169 0.000 1.246 178 G CA -0.710 43.898 45.100 -0.820 0.000 0.795 178 G HN 0.096 nan 8.290 nan 0.000 0.627 179 F N -1.848 118.197 119.950 0.158 0.000 2.980 179 F HA 0.706 5.232 4.527 -0.001 0.000 0.335 179 F C 1.279 177.236 175.800 0.262 0.000 1.210 179 F CA 0.176 58.244 58.000 0.113 0.000 0.986 179 F CB 0.628 39.513 39.000 -0.190 0.000 1.469 179 F HN 0.847 nan 8.300 nan 0.000 0.519 180 H N -1.349 117.867 119.070 0.243 0.000 3.010 180 H HA -0.198 4.358 4.556 -0.001 0.000 0.272 180 H C 1.564 176.929 175.328 0.061 0.000 1.151 180 H CA 0.032 56.038 56.048 -0.071 0.000 1.159 180 H CB -1.136 28.425 29.762 -0.334 0.000 1.295 180 H HN 0.833 nan 8.280 nan 0.000 0.344 181 G N -0.235 108.720 108.800 0.257 0.000 2.476 181 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.218 181 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.218 181 G C 1.595 176.454 174.900 -0.068 0.000 1.164 181 G CA 1.528 46.673 45.100 0.075 0.000 0.768 181 G HN 0.492 nan 8.290 nan 0.000 0.560 182 T N -0.117 114.405 114.554 -0.053 0.000 2.803 182 T HA -0.146 4.204 4.350 -0.001 0.000 0.269 182 T C 2.583 177.211 174.700 -0.120 0.000 1.052 182 T CA 2.171 64.208 62.100 -0.106 0.000 1.136 182 T CB -0.347 68.488 68.868 -0.056 0.000 0.864 182 T HN 0.320 nan 8.240 nan 0.000 0.467 183 S N -0.866 114.768 115.700 -0.110 0.000 2.362 183 S HA -0.058 4.412 4.470 -0.001 0.000 0.221 183 S C 1.792 176.356 174.600 -0.059 0.000 1.032 183 S CA 1.248 59.395 58.200 -0.088 0.000 0.973 183 S CB -0.495 62.603 63.200 -0.170 0.000 0.849 183 S HN 0.784 nan 8.310 nan 0.000 0.465 184 H N 0.805 119.860 119.070 -0.024 0.000 2.422 184 H HA 0.014 4.569 4.556 -0.001 0.000 0.298 184 H C 2.230 177.423 175.328 -0.226 0.000 1.098 184 H CA 1.753 57.814 56.048 0.022 0.000 1.315 184 H CB 0.053 29.970 29.762 0.257 0.000 1.382 184 H HN 0.336 nan 8.280 nan 0.000 0.523 185 K N -0.017 120.031 120.400 -0.588 0.000 2.062 185 K HA -0.179 4.140 4.320 -0.001 0.000 0.205 185 K C 1.919 178.343 176.600 -0.293 0.000 1.051 185 K CA 1.069 56.808 56.287 -0.914 0.000 0.941 185 K CB -0.113 31.633 32.500 -1.257 0.000 0.719 185 K HN 0.285 nan 8.250 nan 0.000 0.440 186 Y N 1.577 121.726 120.300 -0.253 0.000 2.089 186 Y HA -0.236 4.313 4.550 -0.001 0.000 0.282 186 Y C 1.974 177.824 175.900 -0.083 0.000 1.139 186 Y CA 2.044 60.060 58.100 -0.139 0.000 1.123 186 Y CB -0.471 37.924 38.460 -0.108 0.000 0.980 186 Y HN -0.035 nan 8.280 nan 0.000 0.493 187 V N -0.700 119.202 119.914 -0.020 0.000 2.720 187 V HA -0.130 3.989 4.120 -0.001 0.000 0.256 187 V C 2.237 178.287 176.094 -0.074 0.000 1.082 187 V CA 1.568 63.824 62.300 -0.073 0.000 1.101 187 V CB -1.827 30.047 31.823 0.084 0.000 0.693 187 V HN 0.474 nan 8.190 nan 0.000 0.479 188 A N 0.821 123.621 122.820 -0.033 0.000 1.898 188 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 188 A C 2.144 179.697 177.584 -0.052 0.000 1.181 188 A CA 1.677 53.725 52.037 0.018 0.000 0.620 188 A CB -0.555 18.500 19.000 0.092 0.000 0.819 188 A HN 0.645 nan 8.150 nan 0.000 0.442 189 E N -0.450 119.673 120.200 -0.129 0.000 2.110 189 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 189 E C 2.215 178.692 176.600 -0.205 0.000 0.988 189 E CA 0.874 57.186 56.400 -0.147 0.000 0.804 189 E CB -0.153 29.445 29.700 -0.172 0.000 0.745 189 E HN 0.316 nan 8.360 nan 0.000 0.458 190 R N 0.596 120.908 120.500 -0.312 0.000 2.096 190 R HA -0.068 4.271 4.340 -0.001 0.000 0.235 190 R C 2.219 178.351 176.300 -0.280 0.000 1.127 190 R CA 1.277 57.183 56.100 -0.323 0.000 0.968 190 R CB -0.862 29.209 30.300 -0.382 0.000 0.861 190 R HN 0.195 nan 8.270 nan 0.000 0.440 191 A N 1.284 123.983 122.820 -0.201 0.000 1.898 191 A HA -0.019 4.300 4.320 -0.001 0.000 0.216 191 A C 2.417 179.918 177.584 -0.138 0.000 1.181 191 A CA 1.710 53.631 52.037 -0.194 0.000 0.620 191 A CB -0.612 18.448 19.000 0.100 0.000 0.819 191 A HN 0.326 nan 8.150 nan 0.000 0.442 192 A N -0.758 122.022 122.820 -0.066 0.000 1.940 192 A HA -0.079 4.241 4.320 -0.001 0.000 0.219 192 A C 2.105 179.648 177.584 -0.069 0.000 1.176 192 A CA 1.800 53.818 52.037 -0.031 0.000 0.631 192 A CB -0.527 18.461 19.000 -0.020 0.000 0.814 192 A HN 0.486 nan 8.150 nan 0.000 0.446 193 L N -1.028 120.119 121.223 -0.126 0.000 2.072 193 L HA 0.002 4.342 4.340 -0.001 0.000 0.205 193 L C 2.515 179.291 176.870 -0.156 0.000 1.079 193 L CA 1.826 56.590 54.840 -0.127 0.000 0.752 193 L CB -0.413 41.558 42.059 -0.147 0.000 0.906 193 L HN 0.403 nan 8.230 nan 0.000 0.436 194 M N -1.671 117.759 119.600 -0.285 0.000 2.557 194 M HA -0.128 4.351 4.480 -0.001 0.000 0.259 194 M C 1.700 177.906 176.300 -0.156 0.000 1.086 194 M CA 1.069 56.151 55.300 -0.364 0.000 1.096 194 M CB -0.053 31.987 32.600 -0.934 0.000 1.424 194 M HN 0.215 nan 8.290 nan 0.000 0.488 195 L N -1.321 119.867 121.223 -0.059 0.000 2.416 195 L HA 0.189 4.528 4.340 -0.001 0.000 0.216 195 L C 1.725 178.621 176.870 0.044 0.000 1.098 195 L CA 0.511 55.404 54.840 0.088 0.000 0.840 195 L CB -0.174 41.958 42.059 0.121 0.000 0.981 195 L HN 0.542 nan 8.230 nan 0.000 0.462 196 G N -0.066 108.735 108.800 0.001 0.000 2.234 196 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.260 196 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.260 196 G C 0.496 175.400 174.900 0.006 0.000 0.987 196 G CA 0.087 45.188 45.100 0.001 0.000 0.625 196 G HN 0.185 nan 8.290 nan 0.000 0.532 197 K N 1.018 121.428 120.400 0.016 0.000 2.098 197 K HA 0.482 4.801 4.320 -0.001 0.000 0.261 197 K C -2.425 174.181 176.600 0.010 0.000 0.987 197 K CA -1.786 54.511 56.287 0.018 0.000 0.916 197 K CB 1.193 33.712 32.500 0.031 0.000 1.039 197 K HN 0.031 nan 8.250 nan 0.000 0.455 198 P HA 0.044 nan 4.420 nan 0.000 0.271 198 P C 0.099 177.407 177.300 0.013 0.000 1.218 198 P CA 0.086 63.190 63.100 0.007 0.000 0.780 198 P CB 0.686 32.391 31.700 0.008 0.000 0.901 199 A N 2.872 125.699 122.820 0.011 0.000 1.903 199 A HA -0.275 4.044 4.320 -0.001 0.000 0.219 199 A C 1.794 179.396 177.584 0.030 0.000 1.191 199 A CA 1.977 54.027 52.037 0.022 0.000 0.638 199 A CB -1.416 17.598 19.000 0.023 0.000 0.823 199 A HN 0.624 nan 8.150 nan 0.000 0.451 200 E N -0.170 120.044 120.200 0.025 0.000 2.331 200 E HA -0.168 4.181 4.350 -0.001 0.000 0.199 200 E C 1.508 178.121 176.600 0.022 0.000 1.008 200 E CA 1.416 57.830 56.400 0.023 0.000 0.843 200 E CB -0.124 29.586 29.700 0.018 0.000 0.761 200 E HN 0.808 nan 8.360 nan 0.000 0.507 201 E N -0.246 119.968 120.200 0.023 0.000 2.481 201 E HA 0.031 4.380 4.350 -0.001 0.000 0.198 201 E C 0.098 176.716 176.600 0.031 0.000 1.027 201 E CA 0.250 56.664 56.400 0.024 0.000 0.900 201 E CB 0.673 30.386 29.700 0.021 0.000 0.993 201 E HN 0.164 nan 8.360 nan 0.000 0.482 202 T N -1.047 113.529 114.554 0.037 0.000 2.929 202 T HA 0.472 4.821 4.350 -0.001 0.000 0.284 202 T C -0.224 174.506 174.700 0.051 0.000 1.014 202 T CA -0.914 61.216 62.100 0.050 0.000 1.051 202 T CB 1.892 70.796 68.868 0.061 0.000 1.028 202 T HN -0.207 nan 8.240 nan 0.000 0.485 203 K N 2.153 122.587 120.400 0.057 0.000 2.535 203 K HA 0.595 4.915 4.320 -0.001 0.000 0.253 203 K C -1.134 175.510 176.600 0.072 0.000 0.953 203 K CA -0.518 55.801 56.287 0.053 0.000 0.863 203 K CB 1.470 33.995 32.500 0.040 0.000 1.111 203 K HN 0.603 nan 8.250 nan 0.000 0.431 204 I N 3.083 123.702 120.570 0.083 0.000 2.730 204 I HA 0.437 4.606 4.170 -0.001 0.000 0.298 204 I C -0.422 175.761 176.117 0.111 0.000 1.089 204 I CA -0.946 60.417 61.300 0.106 0.000 1.041 204 I CB 2.284 40.363 38.000 0.131 0.000 1.235 204 I HN 0.409 nan 8.210 nan 0.000 0.423 205 I N 4.134 124.772 120.570 0.113 0.000 2.347 205 I HA 0.190 4.359 4.170 -0.001 0.000 0.283 205 I C 0.193 176.366 176.117 0.093 0.000 1.058 205 I CA -0.352 61.026 61.300 0.131 0.000 1.202 205 I CB 1.107 39.180 38.000 0.122 0.000 1.386 205 I HN 0.621 nan 8.210 nan 0.000 0.475 206 T N 1.936 116.580 114.554 0.149 0.000 2.869 206 T HA 0.342 4.691 4.350 -0.001 0.000 0.295 206 T C -0.232 174.581 174.700 0.188 0.000 0.987 206 T CA -0.552 61.668 62.100 0.199 0.000 1.109 206 T CB 0.779 69.883 68.868 0.394 0.000 0.932 206 T HN 0.502 nan 8.240 nan 0.000 0.518 207 C N 4.003 123.311 119.300 0.014 0.000 2.321 207 C HA 0.439 4.898 4.460 -0.001 0.000 0.323 207 C C 0.000 174.995 174.990 0.008 0.000 1.191 207 C CA -0.829 58.146 59.018 -0.071 0.000 1.455 207 C CB -1.204 26.210 27.740 -0.544 0.000 2.083 207 C HN 1.105 nan 8.230 nan 0.000 0.442 208 H N 3.381 122.440 119.070 -0.019 0.000 2.594 208 H HA 0.635 5.190 4.556 -0.001 0.000 0.304 208 H C -0.834 174.446 175.328 -0.080 0.000 1.068 208 H CA -0.179 55.759 56.048 -0.182 0.000 1.308 208 H CB 0.377 29.847 29.762 -0.487 0.000 1.409 208 H HN 0.660 nan 8.280 nan 0.000 0.460 209 L N 5.912 127.008 121.223 -0.212 0.000 2.377 209 L HA 0.590 4.929 4.340 -0.001 0.000 0.270 209 L C 0.443 177.172 176.870 -0.236 0.000 0.991 209 L CA -0.384 54.420 54.840 -0.059 0.000 0.851 209 L CB 1.502 43.628 42.059 0.112 0.000 1.218 209 L HN 0.802 nan 8.230 nan 0.000 0.420 210 G N 1.144 109.843 108.800 -0.167 0.000 2.976 210 G HA2 0.131 4.090 3.960 -0.001 0.000 0.276 210 G HA3 0.131 4.090 3.960 -0.001 0.000 0.276 210 G C 0.156 175.048 174.900 -0.013 0.000 1.207 210 G CA -0.359 44.645 45.100 -0.160 0.000 0.803 210 G HN 0.414 nan 8.290 nan 0.000 0.572 211 N N -0.601 118.150 118.700 0.085 0.000 2.132 211 N HA 0.014 4.753 4.740 -0.001 0.000 0.191 211 N C 1.015 176.678 175.510 0.255 0.000 1.015 211 N CA 1.842 55.004 53.050 0.186 0.000 0.864 211 N CB -0.032 38.563 38.487 0.179 0.000 1.006 211 N HN 0.628 nan 8.380 nan 0.000 0.430 212 G N -1.940 107.035 108.800 0.292 0.000 2.482 212 G HA2 0.630 4.590 3.960 -0.001 0.000 0.317 212 G HA3 0.630 4.590 3.960 -0.001 0.000 0.317 212 G C -1.243 173.933 174.900 0.459 0.000 1.241 212 G CA -0.416 44.915 45.100 0.385 0.000 0.967 212 G HN 0.045 nan 8.290 nan 0.000 0.482 213 S N -0.495 115.462 115.700 0.428 0.000 2.548 213 S HA 0.859 5.328 4.470 -0.001 0.000 0.286 213 S C -0.420 174.367 174.600 0.312 0.000 1.098 213 S CA -0.650 57.770 58.200 0.368 0.000 0.930 213 S CB 1.942 65.330 63.200 0.314 0.000 1.070 213 S HN 1.416 nan 8.310 nan 0.000 0.480 214 S N 1.455 117.353 115.700 0.330 0.000 2.537 214 S HA 0.711 5.180 4.470 -0.001 0.000 0.271 214 S C -1.386 173.364 174.600 0.250 0.000 1.148 214 S CA -0.896 57.439 58.200 0.225 0.000 0.868 214 S CB 0.740 64.166 63.200 0.376 0.000 1.115 214 S HN 0.445 nan 8.310 nan 0.000 0.461 215 I N 1.566 122.115 120.570 -0.035 0.000 2.648 215 I HA 0.722 4.891 4.170 -0.001 0.000 0.304 215 I C -0.000 176.128 176.117 0.020 0.000 1.009 215 I CA -0.443 60.857 61.300 -0.001 0.000 1.114 215 I CB 1.625 39.477 38.000 -0.247 0.000 1.293 215 I HN 0.857 nan 8.210 nan 0.000 0.449 216 T N 2.792 117.350 114.554 0.008 0.000 2.933 216 T HA 0.617 4.966 4.350 -0.001 0.000 0.305 216 T C -0.515 174.195 174.700 0.017 0.000 1.092 216 T CA -0.520 61.517 62.100 -0.105 0.000 1.008 216 T CB 2.085 70.686 68.868 -0.447 0.000 1.102 216 T HN 0.702 nan 8.240 nan 0.000 0.469 217 A N 2.665 125.327 122.820 -0.263 0.000 2.341 217 A HA 0.641 4.960 4.320 -0.001 0.000 0.326 217 A C -0.147 177.352 177.584 -0.141 0.000 1.402 217 A CA -0.500 51.392 52.037 -0.242 0.000 0.957 217 A CB -0.100 18.541 19.000 -0.598 0.000 1.151 217 A HN 0.677 nan 8.150 nan 0.000 0.533 218 V N 3.064 122.971 119.914 -0.011 0.000 2.364 218 V HA 0.322 4.441 4.120 -0.001 0.000 0.272 218 V C 0.252 176.357 176.094 0.018 0.000 1.036 218 V CA -0.329 61.988 62.300 0.028 0.000 0.880 218 V CB 0.941 32.867 31.823 0.171 0.000 0.991 218 V HN 0.927 nan 8.190 nan 0.000 0.460 219 E N 3.631 123.820 120.200 -0.017 0.000 2.176 219 E HA 0.543 4.892 4.350 -0.001 0.000 0.267 219 E C 0.873 177.477 176.600 0.007 0.000 0.893 219 E CA 0.001 56.398 56.400 -0.005 0.000 0.761 219 E CB 1.435 31.119 29.700 -0.027 0.000 1.133 219 E HN 0.956 nan 8.360 nan 0.000 0.409 220 G N 3.168 111.982 108.800 0.024 0.000 2.283 220 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.280 220 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.280 220 G C 0.892 175.819 174.900 0.045 0.000 1.029 220 G CA 0.525 45.642 45.100 0.028 0.000 0.840 220 G HN 1.474 nan 8.290 nan 0.000 0.505 221 G N -1.765 107.079 108.800 0.074 0.000 2.162 221 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.260 221 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.260 221 G C 0.206 175.215 174.900 0.182 0.000 0.976 221 G CA 1.142 46.320 45.100 0.129 0.000 0.655 221 G HN 1.133 nan 8.290 nan 0.000 0.533 222 K N 0.410 120.841 120.400 0.052 0.000 2.345 222 K HA 0.556 4.875 4.320 -0.001 0.000 0.255 222 K C -0.052 176.378 176.600 -0.282 0.000 0.934 222 K CA -0.417 55.801 56.287 -0.116 0.000 0.801 222 K CB 2.023 34.463 32.500 -0.100 0.000 1.137 222 K HN 0.153 nan 8.250 nan 0.000 0.424 223 S N 1.645 116.925 115.700 -0.700 0.000 2.515 223 S HA 0.041 4.510 4.470 -0.001 0.000 0.285 223 S C 0.683 175.086 174.600 -0.328 0.000 1.265 223 S CA -0.374 57.496 58.200 -0.550 0.000 1.079 223 S CB 0.251 63.028 63.200 -0.706 0.000 0.877 223 S HN 0.436 nan 8.310 nan 0.000 0.493 224 V N 3.655 123.409 119.914 -0.266 0.000 3.645 224 V HA 0.396 4.516 4.120 -0.001 0.000 0.275 224 V C 0.177 176.093 176.094 -0.296 0.000 1.356 224 V CA 0.324 62.476 62.300 -0.246 0.000 1.051 224 V CB 0.105 31.814 31.823 -0.190 0.000 0.828 224 V HN 0.877 nan 8.190 nan 0.000 0.441 225 E N -1.020 118.967 120.200 -0.355 0.000 2.401 225 E HA 0.497 4.846 4.350 -0.001 0.000 0.283 225 E C -0.951 175.391 176.600 -0.430 0.000 1.053 225 E CA -0.084 56.071 56.400 -0.409 0.000 0.842 225 E CB 1.877 31.262 29.700 -0.525 0.000 1.222 225 E HN 0.002 nan 8.360 nan 0.000 0.429 226 T N 0.884 115.272 114.554 -0.277 0.000 2.889 226 T HA 0.421 4.771 4.350 -0.001 0.000 0.315 226 T C 0.631 175.330 174.700 -0.003 0.000 1.291 226 T CA 0.210 62.189 62.100 -0.202 0.000 1.028 226 T CB 0.977 69.487 68.868 -0.597 0.000 1.235 226 T HN 0.550 nan 8.240 nan 0.000 0.491 227 S N 2.919 118.599 115.700 -0.033 0.000 2.383 227 S HA 0.121 4.591 4.470 -0.001 0.000 0.227 227 S C 1.110 175.712 174.600 0.002 0.000 1.026 227 S CA 0.499 58.608 58.200 -0.152 0.000 0.981 227 S CB -0.495 62.266 63.200 -0.730 0.000 0.818 227 S HN 0.672 nan 8.310 nan 0.000 0.472 228 M N 0.961 120.574 119.600 0.022 0.000 2.227 228 M HA 0.525 5.004 4.480 -0.001 0.000 0.316 228 M C 1.174 177.573 176.300 0.166 0.000 1.144 228 M CA 0.117 55.520 55.300 0.172 0.000 1.121 228 M CB 1.129 33.936 32.600 0.344 0.000 1.440 228 M HN 0.387 nan 8.290 nan 0.000 0.473 229 G N -0.209 108.800 108.800 0.348 0.000 3.244 229 G HA2 0.168 4.127 3.960 -0.001 0.000 0.197 229 G HA3 0.168 4.127 3.960 -0.001 0.000 0.197 229 G C 0.131 175.395 174.900 0.607 0.000 1.531 229 G CA -0.200 45.145 45.100 0.409 0.000 0.747 229 G HN 0.614 nan 8.290 nan 0.000 0.763 230 F N 2.481 122.772 119.950 0.569 0.000 2.126 230 F HA 0.093 4.619 4.527 -0.001 0.000 0.299 230 F C 1.661 177.883 175.800 0.703 0.000 1.096 230 F CA 1.859 60.245 58.000 0.642 0.000 1.255 230 F CB -0.267 38.986 39.000 0.421 0.000 0.997 230 F HN 0.407 nan 8.300 nan 0.000 0.479 231 T N -3.849 111.051 114.554 0.577 0.000 2.888 231 T HA 0.436 4.785 4.350 -0.001 0.000 0.288 231 T C -2.479 172.436 174.700 0.358 0.000 1.063 231 T CA -1.895 60.419 62.100 0.355 0.000 1.010 231 T CB 1.764 70.713 68.868 0.135 0.000 1.214 231 T HN -0.282 nan 8.240 nan 0.000 0.533 232 P HA 0.240 nan 4.420 nan 0.000 0.258 232 P C 0.661 178.009 177.300 0.080 0.000 1.403 232 P CA -0.183 62.834 63.100 -0.139 0.000 0.826 232 P CB -0.107 31.317 31.700 -0.459 0.000 1.414 233 L N -0.779 120.525 121.223 0.135 0.000 2.408 233 L HA 0.261 4.601 4.340 -0.001 0.000 0.215 233 L C 0.936 177.909 176.870 0.171 0.000 1.081 233 L CA 0.555 55.477 54.840 0.136 0.000 0.840 233 L CB -0.282 41.844 42.059 0.113 0.000 1.002 233 L HN -0.128 nan 8.230 nan 0.000 0.468 234 E N -0.583 119.746 120.200 0.215 0.000 2.404 234 E HA 0.414 4.763 4.350 -0.001 0.000 0.261 234 E C 0.628 177.349 176.600 0.201 0.000 1.074 234 E CA 0.657 57.192 56.400 0.225 0.000 0.917 234 E CB 0.323 30.194 29.700 0.286 0.000 0.965 234 E HN 0.404 nan 8.360 nan 0.000 0.433 235 G N 2.266 111.200 108.800 0.222 0.000 2.594 235 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 235 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 235 G C -0.502 174.524 174.900 0.211 0.000 1.163 235 G CA -0.262 44.956 45.100 0.197 0.000 1.074 235 G HN 0.584 nan 8.290 nan 0.000 0.589 236 L N 1.688 122.935 121.223 0.040 0.000 2.464 236 L HA 0.557 4.896 4.340 -0.001 0.000 0.264 236 L C 1.467 178.420 176.870 0.137 0.000 1.199 236 L CA -0.068 54.805 54.840 0.056 0.000 0.818 236 L CB 0.730 42.714 42.059 -0.125 0.000 1.102 236 L HN 1.097 nan 8.230 nan 0.000 0.473 237 A N 2.971 125.886 122.820 0.158 0.000 2.351 237 A HA 0.661 4.980 4.320 -0.001 0.000 0.257 237 A C -0.155 177.697 177.584 0.447 0.000 1.087 237 A CA -0.127 52.073 52.037 0.271 0.000 0.798 237 A CB 0.559 19.734 19.000 0.293 0.000 1.033 237 A HN 0.745 nan 8.150 nan 0.000 0.488 238 M N 0.600 120.464 119.600 0.440 0.000 3.022 238 M HA 0.440 4.919 4.480 -0.001 0.000 0.289 238 M C 1.636 178.206 176.300 0.450 0.000 1.256 238 M CA -0.047 55.578 55.300 0.541 0.000 0.750 238 M CB 0.462 33.290 32.600 0.381 0.000 1.788 238 M HN 0.693 nan 8.290 nan 0.000 0.428 239 G N -0.104 108.950 108.800 0.424 0.000 2.491 239 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.218 239 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.218 239 G C 1.160 176.118 174.900 0.096 0.000 1.180 239 G CA 2.040 47.283 45.100 0.238 0.000 0.774 239 G HN 0.760 nan 8.290 nan 0.000 0.562 240 T N -3.515 111.111 114.554 0.120 0.000 3.087 240 T HA 0.408 4.758 4.350 -0.001 0.000 0.283 240 T C 0.656 175.410 174.700 0.089 0.000 0.956 240 T CA -0.500 61.644 62.100 0.074 0.000 0.894 240 T CB 0.480 69.376 68.868 0.046 0.000 1.160 240 T HN 0.141 nan 8.240 nan 0.000 0.532 241 R N 0.775 121.355 120.500 0.133 0.000 2.368 241 R HA 0.483 4.822 4.340 -0.001 0.000 0.302 241 R C 1.617 178.006 176.300 0.149 0.000 1.002 241 R CA -0.179 56.000 56.100 0.132 0.000 0.929 241 R CB 1.006 31.396 30.300 0.150 0.000 1.073 241 R HN 0.486 nan 8.270 nan 0.000 0.464 242 C N 1.217 120.593 119.300 0.126 0.000 2.464 242 C HA 0.311 4.770 4.460 -0.001 0.000 0.278 242 C C 1.242 176.319 174.990 0.144 0.000 1.375 242 C CA 0.282 59.378 59.018 0.129 0.000 1.761 242 C CB -1.144 26.659 27.740 0.105 0.000 1.944 242 C HN 1.046 nan 8.230 nan 0.000 0.509 243 G N 0.436 109.325 108.800 0.149 0.000 2.642 243 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.231 243 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.231 243 G C -0.237 174.756 174.900 0.155 0.000 1.338 243 G CA -0.066 45.132 45.100 0.162 0.000 0.883 243 G HN 1.026 nan 8.290 nan 0.000 0.570 244 S N 1.093 116.899 115.700 0.176 0.000 2.519 244 S HA 0.408 4.877 4.470 -0.001 0.000 0.320 244 S C 0.947 175.617 174.600 0.117 0.000 1.179 244 S CA 0.668 58.962 58.200 0.156 0.000 1.173 244 S CB -0.984 62.325 63.200 0.183 0.000 1.224 244 S HN 0.927 nan 8.310 nan 0.000 0.542 245 I N -0.938 119.692 120.570 0.100 0.000 3.076 245 I HA 0.587 4.756 4.170 -0.001 0.000 0.313 245 I C -0.013 176.141 176.117 0.061 0.000 1.053 245 I CA -1.293 60.053 61.300 0.078 0.000 1.048 245 I CB 0.835 38.881 38.000 0.077 0.000 1.264 245 I HN 0.127 nan 8.210 nan 0.000 0.498 246 D N 2.771 123.196 120.400 0.042 0.000 2.434 246 D HA 0.158 4.797 4.640 -0.001 0.000 0.252 246 D C -1.827 174.494 176.300 0.035 0.000 1.185 246 D CA -1.840 52.177 54.000 0.027 0.000 0.886 246 D CB 1.476 42.277 40.800 0.001 0.000 1.148 246 D HN 0.295 nan 8.370 nan 0.000 0.483 247 P HA -0.041 nan 4.420 nan 0.000 0.218 247 P C 0.960 178.286 177.300 0.043 0.000 1.149 247 P CA 1.197 64.320 63.100 0.038 0.000 0.817 247 P CB 0.104 31.820 31.700 0.026 0.000 0.785 248 A N -0.424 122.415 122.820 0.033 0.000 2.084 248 A HA -0.193 4.127 4.320 -0.001 0.000 0.221 248 A C 2.078 179.708 177.584 0.077 0.000 1.161 248 A CA 1.234 53.296 52.037 0.041 0.000 0.653 248 A CB -1.637 17.370 19.000 0.011 0.000 0.802 248 A HN 0.174 nan 8.150 nan 0.000 0.457 249 I N -0.572 120.038 120.570 0.067 0.000 2.493 249 I HA -0.201 3.968 4.170 -0.001 0.000 0.254 249 I C 2.208 178.442 176.117 0.195 0.000 1.160 249 I CA 0.787 62.165 61.300 0.129 0.000 1.445 249 I CB -0.360 37.691 38.000 0.086 0.000 1.086 249 I HN 0.179 nan 8.210 nan 0.000 0.433 250 V N 2.277 122.265 119.914 0.123 0.000 2.220 250 V HA -0.179 3.940 4.120 -0.001 0.000 0.246 250 V C -0.023 176.133 176.094 0.102 0.000 1.049 250 V CA 2.264 64.623 62.300 0.099 0.000 1.003 250 V CB -2.356 29.506 31.823 0.066 0.000 0.634 250 V HN 0.346 nan 8.190 nan 0.000 0.444 251 P HA -0.233 nan 4.420 nan 0.000 0.216 251 P C 1.823 179.190 177.300 0.111 0.000 1.150 251 P CA 1.831 64.981 63.100 0.084 0.000 0.837 251 P CB -0.194 31.553 31.700 0.078 0.000 0.786 252 F N 1.060 121.017 119.950 0.012 0.000 2.046 252 F HA -0.187 4.339 4.527 -0.002 0.000 0.297 252 F C 2.187 177.995 175.800 0.013 0.000 1.123 252 F CA 1.367 59.374 58.000 0.013 0.000 1.199 252 F CB -1.223 37.785 39.000 0.014 0.000 0.972 252 F HN -0.266 nan 8.300 nan 0.000 0.474 253 L N 0.104 121.360 121.223 0.056 0.000 2.191 253 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 253 L C 2.269 179.074 176.870 -0.109 0.000 1.103 253 L CA 1.625 56.421 54.840 -0.074 0.000 0.769 253 L CB -0.681 41.435 42.059 0.095 0.000 0.908 253 L HN 0.288 nan 8.230 nan 0.000 0.438 254 M N -1.606 117.961 119.600 -0.055 0.000 2.156 254 M HA -0.170 4.309 4.480 -0.001 0.000 0.264 254 M C 2.042 178.292 176.300 -0.083 0.000 1.067 254 M CA 1.541 56.814 55.300 -0.046 0.000 1.131 254 M CB -0.228 32.366 32.600 -0.009 0.000 1.368 254 M HN 0.227 nan 8.290 nan 0.000 0.416 255 E N -0.053 120.077 120.200 -0.117 0.000 2.046 255 E HA -0.136 4.214 4.350 -0.001 0.000 0.190 255 E C 2.083 178.573 176.600 -0.183 0.000 0.982 255 E CA 0.728 57.053 56.400 -0.125 0.000 0.800 255 E CB 0.010 29.646 29.700 -0.107 0.000 0.756 255 E HN 0.277 nan 8.360 nan 0.000 0.449 256 K N 0.796 120.998 120.400 -0.329 0.000 2.057 256 K HA -0.102 4.217 4.320 -0.001 0.000 0.207 256 K C 1.708 178.195 176.600 -0.188 0.000 1.049 256 K CA 1.027 57.117 56.287 -0.328 0.000 0.931 256 K CB 0.091 32.239 32.500 -0.585 0.000 0.714 256 K HN 0.146 nan 8.250 nan 0.000 0.440 257 E N -0.787 119.319 120.200 -0.157 0.000 2.481 257 E HA 0.068 4.417 4.350 -0.001 0.000 0.198 257 E C 0.592 177.154 176.600 -0.064 0.000 1.027 257 E CA 0.265 56.612 56.400 -0.089 0.000 0.900 257 E CB 0.558 30.219 29.700 -0.066 0.000 0.993 257 E HN 0.382 nan 8.360 nan 0.000 0.482 258 G N 2.517 111.275 108.800 -0.070 0.000 2.323 258 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.292 258 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.292 258 G C 0.218 175.099 174.900 -0.032 0.000 1.040 258 G CA 0.324 45.396 45.100 -0.046 0.000 0.942 258 G HN 0.171 nan 8.290 nan 0.000 0.506 259 L N 0.530 121.734 121.223 -0.031 0.000 2.375 259 L HA 0.556 4.895 4.340 -0.001 0.000 0.271 259 L C 1.494 178.358 176.870 -0.010 0.000 1.107 259 L CA -0.298 54.532 54.840 -0.017 0.000 0.806 259 L CB 0.916 42.968 42.059 -0.013 0.000 1.146 259 L HN 0.407 nan 8.230 nan 0.000 0.447 260 T N -3.230 111.321 114.554 -0.004 0.000 2.847 260 T HA 0.122 4.471 4.350 -0.001 0.000 0.279 260 T C 1.308 176.010 174.700 0.004 0.000 0.984 260 T CA -0.095 62.005 62.100 -0.000 0.000 0.988 260 T CB 1.284 70.152 68.868 0.001 0.000 1.040 260 T HN 0.807 nan 8.240 nan 0.000 0.528 261 T N -0.392 114.166 114.554 0.007 0.000 2.720 261 T HA -0.168 4.181 4.350 -0.001 0.000 0.268 261 T C 1.995 176.703 174.700 0.012 0.000 1.037 261 T CA 0.900 63.006 62.100 0.011 0.000 1.144 261 T CB -0.403 68.472 68.868 0.011 0.000 0.864 261 T HN 0.580 nan 8.240 nan 0.000 0.444 262 R N 1.344 121.850 120.500 0.010 0.000 2.073 262 R HA 0.002 4.341 4.340 -0.001 0.000 0.234 262 R C 2.753 179.057 176.300 0.008 0.000 1.134 262 R CA 1.906 58.012 56.100 0.009 0.000 0.952 262 R CB -0.375 29.930 30.300 0.008 0.000 0.850 262 R HN 0.646 nan 8.270 nan 0.000 0.433 263 E N -0.215 119.988 120.200 0.006 0.000 2.077 263 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 263 E C 1.820 178.426 176.600 0.010 0.000 0.989 263 E CA 1.106 57.509 56.400 0.006 0.000 0.800 263 E CB -0.180 29.522 29.700 0.003 0.000 0.746 263 E HN 0.172 nan 8.360 nan 0.000 0.452 264 I N 1.608 122.186 120.570 0.014 0.000 2.454 264 I HA -0.223 3.947 4.170 -0.001 0.000 0.254 264 I C 1.644 177.777 176.117 0.026 0.000 1.156 264 I CA 1.399 62.712 61.300 0.022 0.000 1.433 264 I CB -0.071 37.945 38.000 0.026 0.000 1.082 264 I HN -0.009 nan 8.210 nan 0.000 0.432 265 D N -1.032 119.380 120.400 0.020 0.000 2.123 265 D HA -0.141 4.499 4.640 -0.001 0.000 0.200 265 D C 2.099 178.406 176.300 0.011 0.000 0.976 265 D CA 1.448 55.460 54.000 0.019 0.000 0.831 265 D CB 0.087 40.896 40.800 0.015 0.000 0.974 265 D HN 0.226 nan 8.370 nan 0.000 0.469 266 T N 0.212 114.769 114.554 0.005 0.000 2.915 266 T HA -0.062 4.288 4.350 -0.001 0.000 0.269 266 T C 1.867 176.571 174.700 0.007 0.000 1.071 266 T CA 0.421 62.521 62.100 -0.001 0.000 1.132 266 T CB -0.177 68.689 68.868 -0.004 0.000 0.878 266 T HN 0.160 nan 8.240 nan 0.000 0.479 267 L N 0.046 121.279 121.223 0.016 0.000 2.072 267 L HA 0.062 4.401 4.340 -0.001 0.000 0.205 267 L C 2.330 179.220 176.870 0.033 0.000 1.079 267 L CA 1.289 56.143 54.840 0.023 0.000 0.752 267 L CB -0.224 41.850 42.059 0.026 0.000 0.906 267 L HN 0.259 nan 8.230 nan 0.000 0.436 268 M N -0.691 118.932 119.600 0.038 0.000 2.254 268 M HA -0.131 4.348 4.480 -0.001 0.000 0.265 268 M C 1.575 177.904 176.300 0.048 0.000 1.066 268 M CA 1.164 56.494 55.300 0.051 0.000 1.123 268 M CB -0.214 32.420 32.600 0.057 0.000 1.388 268 M HN 0.337 nan 8.290 nan 0.000 0.425 269 N N -0.090 118.627 118.700 0.028 0.000 2.432 269 N HA 0.015 4.755 4.740 -0.001 0.000 0.174 269 N C 1.099 176.613 175.510 0.008 0.000 1.037 269 N CA 0.849 53.907 53.050 0.014 0.000 0.892 269 N CB 0.365 38.841 38.487 -0.019 0.000 1.049 269 N HN 0.360 nan 8.380 nan 0.000 0.442 270 K N 0.160 120.563 120.400 0.005 0.000 2.380 270 K HA 0.220 4.539 4.320 -0.001 0.000 0.198 270 K C 0.735 177.342 176.600 0.011 0.000 1.070 270 K CA 0.200 56.488 56.287 0.002 0.000 1.040 270 K CB 0.941 33.434 32.500 -0.012 0.000 0.903 270 K HN -0.037 nan 8.250 nan 0.000 0.549 271 K N 0.221 120.632 120.400 0.019 0.000 2.438 271 K HA 0.224 4.543 4.320 -0.001 0.000 0.206 271 K C 0.425 177.042 176.600 0.028 0.000 1.081 271 K CA -0.076 56.222 56.287 0.019 0.000 1.053 271 K CB 1.283 33.792 32.500 0.016 0.000 0.908 271 K HN -0.112 nan 8.250 nan 0.000 0.556 272 S N -0.276 115.449 115.700 0.042 0.000 2.496 272 S HA 0.617 5.086 4.470 -0.001 0.000 0.260 272 S C 0.696 175.335 174.600 0.065 0.000 1.122 272 S CA -0.023 58.211 58.200 0.057 0.000 1.019 272 S CB 0.451 63.694 63.200 0.071 0.000 1.226 272 S HN 0.452 nan 8.310 nan 0.000 0.502 273 G N 0.210 109.068 108.800 0.098 0.000 2.575 273 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.267 273 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.267 273 G C 0.900 175.848 174.900 0.080 0.000 1.264 273 G CA 0.475 45.653 45.100 0.130 0.000 0.935 273 G HN 1.440 nan 8.290 nan 0.000 0.568 274 V N -1.896 118.037 119.914 0.031 0.000 2.626 274 V HA 0.052 4.171 4.120 -0.001 0.000 0.252 274 V C 2.773 178.803 176.094 -0.107 0.000 1.067 274 V CA 2.575 64.817 62.300 -0.095 0.000 1.081 274 V CB -0.781 30.796 31.823 -0.410 0.000 0.686 274 V HN 1.434 nan 8.190 nan 0.000 0.468 275 L N 2.886 124.058 121.223 -0.085 0.000 2.017 275 L HA 0.115 4.454 4.340 -0.001 0.000 0.208 275 L C 2.439 179.292 176.870 -0.028 0.000 1.073 275 L CA 2.448 57.250 54.840 -0.062 0.000 0.745 275 L CB -1.495 40.542 42.059 -0.036 0.000 0.894 275 L HN 0.312 nan 8.230 nan 0.000 0.432 276 G N -1.232 107.567 108.800 -0.001 0.000 2.422 276 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.218 276 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.218 276 G C 1.456 176.364 174.900 0.012 0.000 1.146 276 G CA 1.068 46.176 45.100 0.013 0.000 0.769 276 G HN 0.360 nan 8.290 nan 0.000 0.547 277 V N 1.438 121.359 119.914 0.013 0.000 2.302 277 V HA -0.137 3.982 4.120 -0.001 0.000 0.243 277 V C 3.208 179.300 176.094 -0.003 0.000 1.036 277 V CA 2.221 64.530 62.300 0.015 0.000 1.020 277 V CB -0.311 31.531 31.823 0.031 0.000 0.657 277 V HN 0.589 nan 8.190 nan 0.000 0.453 278 S N 0.658 116.343 115.700 -0.025 0.000 2.383 278 S HA 0.001 4.470 4.470 -0.001 0.000 0.227 278 S C 1.873 176.457 174.600 -0.028 0.000 1.026 278 S CA 1.441 59.620 58.200 -0.036 0.000 0.981 278 S CB -0.353 62.805 63.200 -0.071 0.000 0.818 278 S HN 1.359 nan 8.310 nan 0.000 0.472 279 G N 0.372 109.156 108.800 -0.026 0.000 2.166 279 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 279 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 279 G C 0.410 175.295 174.900 -0.026 0.000 0.986 279 G CA 0.723 45.812 45.100 -0.019 0.000 0.683 279 G HN 0.657 nan 8.290 nan 0.000 0.527 280 L N 0.026 121.225 121.223 -0.039 0.000 2.453 280 L HA 0.664 5.003 4.340 -0.001 0.000 0.190 280 L C 1.301 178.141 176.870 -0.049 0.000 1.093 280 L CA 2.402 57.217 54.840 -0.042 0.000 0.834 280 L CB 0.370 42.401 42.059 -0.047 0.000 1.090 280 L HN 1.076 nan 8.230 nan 0.000 0.489 281 S N -2.110 113.546 115.700 -0.073 0.000 2.643 281 S HA 0.207 4.676 4.470 -0.001 0.000 0.266 281 S C -0.386 174.141 174.600 -0.123 0.000 1.130 281 S CA -0.150 58.005 58.200 -0.076 0.000 0.817 281 S CB 0.133 63.296 63.200 -0.063 0.000 1.107 281 S HN 0.281 nan 8.310 nan 0.000 0.471 282 N N -0.016 118.623 118.700 -0.101 0.000 2.280 282 N HA 0.121 4.860 4.740 -0.001 0.000 0.192 282 N C -0.371 175.052 175.510 -0.144 0.000 1.109 282 N CA 0.104 53.075 53.050 -0.131 0.000 0.855 282 N CB -0.356 38.114 38.487 -0.028 0.000 0.974 282 N HN 0.715 nan 8.380 nan 0.000 0.482 283 D N 0.017 120.358 120.400 -0.098 0.000 2.325 283 D HA 0.142 4.781 4.640 -0.001 0.000 0.251 283 D C 0.239 176.496 176.300 -0.072 0.000 1.196 283 D CA -0.456 53.534 54.000 -0.017 0.000 0.866 283 D CB 0.331 41.129 40.800 -0.003 0.000 1.101 283 D HN -0.080 nan 8.370 nan 0.000 0.476 284 F N 2.263 122.157 119.950 -0.093 0.000 2.365 284 F HA 0.024 4.549 4.527 -0.002 0.000 0.300 284 F C 2.444 178.195 175.800 -0.083 0.000 1.090 284 F CA 0.517 58.443 58.000 -0.124 0.000 1.408 284 F CB -0.140 38.734 39.000 -0.210 0.000 1.060 284 F HN 0.422 nan 8.300 nan 0.000 0.534 285 R N 0.501 121.061 120.500 0.100 0.000 2.062 285 R HA -0.144 4.195 4.340 -0.001 0.000 0.231 285 R C 1.860 178.168 176.300 0.013 0.000 1.136 285 R CA 1.826 57.954 56.100 0.046 0.000 0.948 285 R CB -0.340 29.978 30.300 0.030 0.000 0.845 285 R HN 0.130 nan 8.270 nan 0.000 0.430 286 D N 0.708 121.105 120.400 -0.006 0.000 2.104 286 D HA -0.193 4.446 4.640 -0.001 0.000 0.194 286 D C 1.989 178.267 176.300 -0.037 0.000 0.994 286 D CA 1.143 55.128 54.000 -0.024 0.000 0.830 286 D CB -0.280 40.498 40.800 -0.037 0.000 0.959 286 D HN 0.253 nan 8.370 nan 0.000 0.452 287 L N 0.631 121.813 121.223 -0.069 0.000 2.046 287 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 287 L C 2.257 179.108 176.870 -0.030 0.000 1.077 287 L CA 1.125 55.916 54.840 -0.082 0.000 0.747 287 L CB -0.421 41.530 42.059 -0.181 0.000 0.896 287 L HN -0.002 nan 8.230 nan 0.000 0.432 288 D N 0.316 120.715 120.400 -0.001 0.000 2.092 288 D HA -0.267 4.372 4.640 -0.001 0.000 0.193 288 D C 2.052 178.357 176.300 0.008 0.000 0.994 288 D CA 1.678 55.690 54.000 0.020 0.000 0.828 288 D CB 0.105 40.925 40.800 0.034 0.000 0.963 288 D HN 0.348 nan 8.370 nan 0.000 0.450 289 E N -0.323 119.878 120.200 0.002 0.000 2.051 289 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 289 E C 2.001 178.598 176.600 -0.004 0.000 0.991 289 E CA 1.195 57.595 56.400 -0.001 0.000 0.799 289 E CB -0.218 29.480 29.700 -0.003 0.000 0.748 289 E HN 0.257 nan 8.360 nan 0.000 0.449 290 A N 0.997 123.810 122.820 -0.011 0.000 1.972 290 A HA -0.085 4.235 4.320 -0.001 0.000 0.219 290 A C 2.342 179.920 177.584 -0.009 0.000 1.169 290 A CA 1.753 53.782 52.037 -0.013 0.000 0.635 290 A CB -0.658 18.328 19.000 -0.023 0.000 0.810 290 A HN 0.431 nan 8.150 nan 0.000 0.446 291 A N 0.136 122.952 122.820 -0.006 0.000 1.968 291 A HA -0.000 4.319 4.320 -0.001 0.000 0.217 291 A C 2.395 179.982 177.584 0.005 0.000 1.169 291 A CA 1.896 53.934 52.037 0.001 0.000 0.638 291 A CB -0.741 18.264 19.000 0.009 0.000 0.812 291 A HN 0.954 nan 8.150 nan 0.000 0.446 292 S N -0.494 115.209 115.700 0.005 0.000 2.522 292 S HA 0.023 4.492 4.470 -0.001 0.000 0.227 292 S C 1.395 175.996 174.600 0.003 0.000 0.986 292 S CA 0.931 59.134 58.200 0.006 0.000 0.929 292 S CB -0.167 63.037 63.200 0.007 0.000 0.769 292 S HN 0.576 nan 8.310 nan 0.000 0.529 293 K N 0.549 120.949 120.400 0.000 0.000 2.374 293 K HA 0.308 4.627 4.320 -0.001 0.000 0.196 293 K C 1.062 177.661 176.600 -0.001 0.000 1.023 293 K CA 0.442 56.729 56.287 -0.001 0.000 1.103 293 K CB 0.391 32.890 32.500 -0.003 0.000 0.848 293 K HN 0.532 nan 8.250 nan 0.000 0.528 294 G N 1.865 110.665 108.800 -0.000 0.000 2.205 294 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.180 294 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.180 294 G C -0.355 174.544 174.900 -0.002 0.000 1.004 294 G CA -0.615 44.485 45.100 -0.001 0.000 0.670 294 G HN 0.257 nan 8.290 nan 0.000 0.496 295 N N 0.772 119.470 118.700 -0.004 0.000 2.402 295 N HA 0.240 4.979 4.740 -0.001 0.000 0.259 295 N C 1.630 177.138 175.510 -0.004 0.000 1.167 295 N CA -0.250 52.797 53.050 -0.006 0.000 0.949 295 N CB 0.910 39.390 38.487 -0.011 0.000 1.212 295 N HN 0.289 nan 8.380 nan 0.000 0.493 296 R N 4.074 124.573 120.500 -0.002 0.000 2.105 296 R HA -0.075 4.264 4.340 -0.001 0.000 0.239 296 R C 1.336 177.637 176.300 0.001 0.000 1.135 296 R CA 1.636 57.736 56.100 0.001 0.000 0.967 296 R CB -0.011 30.290 30.300 0.001 0.000 0.861 296 R HN 0.420 nan 8.270 nan 0.000 0.442 297 K N 0.147 120.546 120.400 -0.003 0.000 2.026 297 K HA -0.034 4.285 4.320 -0.001 0.000 0.208 297 K C 2.013 178.607 176.600 -0.010 0.000 1.048 297 K CA 1.665 57.949 56.287 -0.004 0.000 0.929 297 K CB -0.714 31.781 32.500 -0.009 0.000 0.713 297 K HN 0.305 nan 8.250 nan 0.000 0.439 298 A N 1.378 124.187 122.820 -0.018 0.000 1.933 298 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 298 A C 2.190 179.769 177.584 -0.010 0.000 1.175 298 A CA 1.897 53.915 52.037 -0.031 0.000 0.628 298 A CB -0.345 18.633 19.000 -0.036 0.000 0.814 298 A HN 0.347 nan 8.150 nan 0.000 0.444 299 E N -0.020 120.182 120.200 0.004 0.000 2.031 299 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 299 E C 1.797 178.418 176.600 0.034 0.000 0.994 299 E CA 1.390 57.802 56.400 0.021 0.000 0.800 299 E CB -0.519 29.191 29.700 0.016 0.000 0.752 299 E HN 0.375 nan 8.360 nan 0.000 0.447 300 L N 0.462 121.700 121.223 0.025 0.000 2.042 300 L HA -0.056 4.284 4.340 -0.001 0.000 0.210 300 L C 2.218 179.124 176.870 0.059 0.000 1.076 300 L CA 2.383 57.243 54.840 0.034 0.000 0.749 300 L CB -1.207 40.865 42.059 0.022 0.000 0.893 300 L HN 0.198 nan 8.230 nan 0.000 0.432 301 A N -0.394 122.452 122.820 0.043 0.000 1.865 301 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 301 A C 2.238 179.900 177.584 0.129 0.000 1.191 301 A CA 2.165 54.236 52.037 0.055 0.000 0.623 301 A CB -1.000 17.984 19.000 -0.027 0.000 0.826 301 A HN 0.518 nan 8.150 nan 0.000 0.444 302 L N -1.138 120.153 121.223 0.113 0.000 2.201 302 L HA -0.135 4.205 4.340 -0.001 0.000 0.212 302 L C 2.491 179.521 176.870 0.267 0.000 1.105 302 L CA 1.302 56.274 54.840 0.219 0.000 0.775 302 L CB -0.502 41.650 42.059 0.156 0.000 0.913 302 L HN 0.476 nan 8.230 nan 0.000 0.440 303 E N 0.646 120.952 120.200 0.177 0.000 2.072 303 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 303 E C 2.294 179.017 176.600 0.204 0.000 0.985 303 E CA 1.079 57.571 56.400 0.154 0.000 0.801 303 E CB 0.029 29.774 29.700 0.075 0.000 0.750 303 E HN 0.454 nan 8.360 nan 0.000 0.452 304 I N 0.070 120.767 120.570 0.211 0.000 2.315 304 I HA -0.212 3.957 4.170 -0.001 0.000 0.248 304 I C 2.084 178.385 176.117 0.308 0.000 1.117 304 I CA 0.596 62.043 61.300 0.245 0.000 1.404 304 I CB -0.149 37.970 38.000 0.198 0.000 1.071 304 I HN 0.140 nan 8.210 nan 0.000 0.419 305 F N 1.751 121.836 119.950 0.225 0.000 2.113 305 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 305 F C 2.475 178.411 175.800 0.227 0.000 1.103 305 F CA 1.590 59.744 58.000 0.257 0.000 1.248 305 F CB -0.234 38.989 39.000 0.373 0.000 0.999 305 F HN -0.019 nan 8.300 nan 0.000 0.475 306 A N -0.839 122.206 122.820 0.375 0.000 1.930 306 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 306 A C 2.065 179.749 177.584 0.167 0.000 1.175 306 A CA 1.438 53.627 52.037 0.254 0.000 0.627 306 A CB -1.604 17.568 19.000 0.287 0.000 0.815 306 A HN 0.627 nan 8.150 nan 0.000 0.443 307 Y N 0.700 121.044 120.300 0.073 0.000 2.181 307 Y HA -0.176 4.373 4.550 -0.002 0.000 0.288 307 Y C 2.184 178.092 175.900 0.014 0.000 1.146 307 Y CA 2.200 60.326 58.100 0.043 0.000 1.164 307 Y CB -0.295 38.194 38.460 0.048 0.000 0.982 307 Y HN 0.261 nan 8.280 nan 0.000 0.515 308 K N -0.720 119.656 120.400 -0.040 0.000 2.057 308 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 308 K C 1.955 178.510 176.600 -0.075 0.000 1.049 308 K CA 1.520 57.739 56.287 -0.114 0.000 0.931 308 K CB -0.283 32.217 32.500 -0.000 0.000 0.714 308 K HN 0.197 nan 8.250 nan 0.000 0.440 309 V N 1.578 121.412 119.914 -0.133 0.000 2.407 309 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 309 V C 2.249 178.328 176.094 -0.026 0.000 1.055 309 V CA 1.712 63.958 62.300 -0.090 0.000 1.049 309 V CB -0.389 31.365 31.823 -0.116 0.000 0.662 309 V HN 0.336 nan 8.190 nan 0.000 0.455 310 K N 0.499 120.871 120.400 -0.046 0.000 2.026 310 K HA -0.204 4.115 4.320 -0.001 0.000 0.208 310 K C 2.227 178.746 176.600 -0.136 0.000 1.048 310 K CA 1.572 57.832 56.287 -0.045 0.000 0.929 310 K CB -0.148 32.340 32.500 -0.019 0.000 0.713 310 K HN 0.382 nan 8.250 nan 0.000 0.439 311 K N -0.298 119.930 120.400 -0.286 0.000 2.063 311 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 311 K C 2.074 178.481 176.600 -0.321 0.000 1.048 311 K CA 1.688 57.765 56.287 -0.350 0.000 0.928 311 K CB -0.277 31.913 32.500 -0.515 0.000 0.713 311 K HN 0.106 nan 8.250 nan 0.000 0.442 312 F N 1.342 121.109 119.950 -0.306 0.000 2.171 312 F HA -0.148 4.378 4.527 -0.001 0.000 0.300 312 F C 2.125 177.657 175.800 -0.447 0.000 1.090 312 F CA 1.079 58.811 58.000 -0.447 0.000 1.293 312 F CB -0.261 38.436 39.000 -0.504 0.000 1.013 312 F HN -0.039 nan 8.300 nan 0.000 0.486 313 I N -0.710 119.801 120.570 -0.098 0.000 2.286 313 I HA -0.254 3.915 4.170 -0.001 0.000 0.248 313 I C 2.627 178.725 176.117 -0.031 0.000 1.115 313 I CA 1.526 62.792 61.300 -0.057 0.000 1.392 313 I CB -0.923 37.075 38.000 -0.002 0.000 1.065 313 I HN 0.186 nan 8.210 nan 0.000 0.418 314 G N -0.424 108.337 108.800 -0.065 0.000 2.430 314 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.216 314 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.216 314 G C 1.519 176.402 174.900 -0.028 0.000 1.146 314 G CA 0.249 45.325 45.100 -0.040 0.000 0.793 314 G HN 0.380 nan 8.290 nan 0.000 0.537 315 E N -0.588 119.558 120.200 -0.089 0.000 2.077 315 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 315 E C 1.619 178.355 176.600 0.226 0.000 0.989 315 E CA 0.731 57.112 56.400 -0.031 0.000 0.800 315 E CB -0.081 29.487 29.700 -0.219 0.000 0.746 315 E HN 0.474 nan 8.360 nan 0.000 0.452 316 Y N 0.065 120.383 120.300 0.029 0.000 2.546 316 Y HA 0.135 4.684 4.550 -0.001 0.000 0.287 316 Y C 2.288 178.198 175.900 0.018 0.000 1.158 316 Y CA 0.138 58.258 58.100 0.033 0.000 1.307 316 Y CB -0.102 38.387 38.460 0.049 0.000 1.036 316 Y HN 0.019 nan 8.280 nan 0.000 0.532 317 S N 0.021 115.818 115.700 0.160 0.000 2.387 317 S HA -0.082 4.387 4.470 -0.001 0.000 0.226 317 S C 2.336 176.976 174.600 0.068 0.000 1.026 317 S CA 0.896 59.150 58.200 0.090 0.000 0.972 317 S CB -0.195 63.038 63.200 0.055 0.000 0.814 317 S HN 0.463 nan 8.310 nan 0.000 0.477 318 A N 1.238 124.098 122.820 0.067 0.000 1.897 318 A HA 0.010 4.330 4.320 -0.001 0.000 0.215 318 A C 2.292 179.900 177.584 0.041 0.000 1.181 318 A CA 1.192 53.254 52.037 0.041 0.000 0.620 318 A CB -0.856 18.162 19.000 0.031 0.000 0.821 318 A HN 0.319 nan 8.150 nan 0.000 0.443 319 V N 0.230 120.181 119.914 0.063 0.000 2.287 319 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 319 V C 2.200 178.299 176.094 0.009 0.000 1.053 319 V CA 1.984 64.300 62.300 0.026 0.000 1.027 319 V CB -0.738 31.068 31.823 -0.028 0.000 0.646 319 V HN 0.569 nan 8.190 nan 0.000 0.447 320 L N 0.297 121.532 121.223 0.020 0.000 2.611 320 L HA 0.229 4.568 4.340 -0.001 0.000 0.229 320 L C 1.105 177.987 176.870 0.020 0.000 1.137 320 L CA 0.218 55.067 54.840 0.015 0.000 0.901 320 L CB -0.770 41.305 42.059 0.027 0.000 1.098 320 L HN 0.502 nan 8.230 nan 0.000 0.456 321 N N 1.898 120.610 118.700 0.020 0.000 2.716 321 N HA -0.174 4.565 4.740 -0.001 0.000 0.250 321 N C 0.054 175.575 175.510 0.019 0.000 1.033 321 N CA 1.036 54.094 53.050 0.015 0.000 0.727 321 N CB -0.916 37.575 38.487 0.006 0.000 0.950 321 N HN 0.638 nan 8.380 nan 0.000 0.541 322 G N -1.777 107.039 108.800 0.027 0.000 3.363 322 G HA2 0.511 4.470 3.960 -0.001 0.000 0.685 322 G HA3 0.511 4.470 3.960 -0.001 0.000 0.685 322 G C -0.455 174.466 174.900 0.035 0.000 1.199 322 G CA 0.034 45.151 45.100 0.028 0.000 0.946 322 G HN 1.064 nan 8.290 nan 0.000 0.558 323 A N 1.974 124.818 122.820 0.041 0.000 2.312 323 A HA 0.788 5.107 4.320 -0.001 0.000 0.326 323 A C 0.967 178.576 177.584 0.041 0.000 1.172 323 A CA 0.045 52.112 52.037 0.049 0.000 0.821 323 A CB 0.822 19.860 19.000 0.064 0.000 1.166 323 A HN 0.573 nan 8.150 nan 0.000 0.493 324 D N 0.764 121.194 120.400 0.050 0.000 2.162 324 D HA 0.237 4.877 4.640 -0.001 0.000 0.203 324 D C 0.764 177.083 176.300 0.032 0.000 0.967 324 D CA 1.982 56.012 54.000 0.049 0.000 0.840 324 D CB 0.191 41.035 40.800 0.074 0.000 0.972 324 D HN 0.731 nan 8.370 nan 0.000 0.482 325 A N -0.176 122.673 122.820 0.049 0.000 2.606 325 A HA 0.552 4.871 4.320 -0.001 0.000 0.293 325 A C -1.316 176.294 177.584 0.043 0.000 1.082 325 A CA -0.611 51.426 52.037 -0.000 0.000 0.685 325 A CB 1.712 20.730 19.000 0.031 0.000 1.284 325 A HN -0.109 nan 8.150 nan 0.000 0.408 326 V N 0.908 120.833 119.914 0.018 0.000 2.495 326 V HA 0.599 4.718 4.120 -0.001 0.000 0.298 326 V C -0.490 175.658 176.094 0.091 0.000 1.031 326 V CA -0.570 61.757 62.300 0.045 0.000 0.871 326 V CB 1.522 33.399 31.823 0.090 0.000 0.988 326 V HN 0.699 nan 8.190 nan 0.000 0.432 327 V N 4.946 124.872 119.914 0.021 0.000 2.448 327 V HA 0.539 4.658 4.120 -0.001 0.000 0.295 327 V C -0.856 175.186 176.094 -0.086 0.000 1.025 327 V CA -0.469 61.899 62.300 0.114 0.000 0.859 327 V CB 1.564 33.486 31.823 0.165 0.000 0.988 327 V HN 0.667 nan 8.190 nan 0.000 0.431 328 F N 2.783 122.795 119.950 0.104 0.000 2.444 328 F HA 0.733 5.259 4.527 -0.001 0.000 0.342 328 F C 0.509 176.332 175.800 0.038 0.000 1.121 328 F CA -0.131 57.907 58.000 0.063 0.000 0.997 328 F CB 2.114 41.142 39.000 0.046 0.000 1.130 328 F HN 0.519 nan 8.300 nan 0.000 0.454 329 T N 1.638 116.252 114.554 0.100 0.000 2.696 329 T HA 0.818 5.167 4.350 -0.001 0.000 0.291 329 T C -0.631 173.974 174.700 -0.160 0.000 1.095 329 T CA 0.220 62.324 62.100 0.007 0.000 1.026 329 T CB 1.136 70.015 68.868 0.018 0.000 1.390 329 T HN 1.504 nan 8.240 nan 0.000 0.513 330 A N -0.730 121.941 122.820 -0.248 0.000 6.581 330 A HA 0.153 4.472 4.320 -0.001 0.000 0.228 330 A C 1.348 178.794 177.584 -0.231 0.000 2.346 330 A CA 0.908 52.697 52.037 -0.414 0.000 0.681 330 A CB -1.968 16.465 19.000 -0.945 0.000 0.930 330 A HN 2.046 nan 8.150 nan 0.000 0.360 331 G N -0.811 107.855 108.800 -0.223 0.000 2.631 331 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.219 331 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.219 331 G C 1.440 176.263 174.900 -0.127 0.000 1.214 331 G CA 2.026 47.042 45.100 -0.141 0.000 0.785 331 G HN 1.167 nan 8.290 nan 0.000 0.596 332 I N 1.066 121.527 120.570 -0.182 0.000 2.233 332 I HA -0.015 4.154 4.170 -0.001 0.000 0.243 332 I C 3.131 179.214 176.117 -0.056 0.000 1.093 332 I CA 0.977 62.174 61.300 -0.171 0.000 1.380 332 I CB -0.731 37.052 38.000 -0.362 0.000 1.067 332 I HN 0.260 nan 8.210 nan 0.000 0.413 333 G N 0.448 109.240 108.800 -0.013 0.000 2.448 333 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.219 333 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.219 333 G C 1.542 176.497 174.900 0.091 0.000 1.127 333 G CA 0.686 45.863 45.100 0.129 0.000 0.766 333 G HN 0.437 nan 8.290 nan 0.000 0.552 334 E N 0.188 120.398 120.200 0.016 0.000 2.075 334 E HA -0.005 4.344 4.350 -0.001 0.000 0.190 334 E C 2.253 178.854 176.600 0.002 0.000 0.969 334 E CA 0.627 57.038 56.400 0.017 0.000 0.815 334 E CB 0.088 29.784 29.700 -0.007 0.000 0.776 334 E HN 0.317 nan 8.360 nan 0.000 0.457 335 N N 0.461 119.151 118.700 -0.017 0.000 2.368 335 N HA -0.039 4.700 4.740 -0.001 0.000 0.178 335 N C 0.789 176.288 175.510 -0.019 0.000 1.021 335 N CA 0.261 53.301 53.050 -0.017 0.000 0.875 335 N CB -0.067 38.407 38.487 -0.021 0.000 1.020 335 N HN -0.112 nan 8.380 nan 0.000 0.433 336 S N 0.427 116.112 115.700 -0.024 0.000 2.465 336 S HA 0.387 4.856 4.470 -0.001 0.000 0.280 336 S C 0.909 175.489 174.600 -0.034 0.000 1.232 336 S CA -0.351 57.836 58.200 -0.021 0.000 1.066 336 S CB 0.671 63.860 63.200 -0.019 0.000 0.929 336 S HN 0.346 nan 8.310 nan 0.000 0.494 337 A N 4.403 127.204 122.820 -0.031 0.000 1.997 337 A HA 0.098 4.417 4.320 -0.001 0.000 0.212 337 A C 2.263 179.822 177.584 -0.041 0.000 1.178 337 A CA 0.950 52.959 52.037 -0.048 0.000 0.698 337 A CB -0.876 18.104 19.000 -0.033 0.000 0.842 337 A HN 0.972 nan 8.150 nan 0.000 0.458 338 S N 0.575 116.266 115.700 -0.015 0.000 2.345 338 S HA -0.122 4.348 4.470 -0.001 0.000 0.220 338 S C 1.873 176.483 174.600 0.018 0.000 1.031 338 S CA 1.455 59.657 58.200 0.003 0.000 0.996 338 S CB -0.784 62.425 63.200 0.016 0.000 0.882 338 S HN 0.401 nan 8.310 nan 0.000 0.445 339 I N 1.539 122.130 120.570 0.034 0.000 2.226 339 I HA -0.135 4.034 4.170 -0.001 0.000 0.245 339 I C 3.126 179.274 176.117 0.052 0.000 1.100 339 I CA 1.310 62.661 61.300 0.084 0.000 1.374 339 I CB -0.287 37.774 38.000 0.101 0.000 1.057 339 I HN 0.244 nan 8.210 nan 0.000 0.413 340 R N 0.800 121.272 120.500 -0.047 0.000 2.091 340 R HA -0.208 4.132 4.340 -0.001 0.000 0.238 340 R C 2.437 178.636 176.300 -0.169 0.000 1.136 340 R CA 1.439 57.407 56.100 -0.221 0.000 0.959 340 R CB -0.141 29.959 30.300 -0.332 0.000 0.856 340 R HN 0.102 nan 8.270 nan 0.000 0.437 341 K N 0.762 121.108 120.400 -0.090 0.000 2.026 341 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 341 K C 1.983 178.580 176.600 -0.003 0.000 1.048 341 K CA 1.608 57.864 56.287 -0.052 0.000 0.929 341 K CB -0.066 32.417 32.500 -0.029 0.000 0.713 341 K HN 0.189 nan 8.250 nan 0.000 0.439 342 R N 0.202 120.722 120.500 0.034 0.000 2.103 342 R HA -0.105 4.234 4.340 -0.001 0.000 0.242 342 R C 2.483 178.843 176.300 0.099 0.000 1.142 342 R CA 1.764 57.911 56.100 0.079 0.000 0.960 342 R CB -0.402 29.971 30.300 0.121 0.000 0.858 342 R HN 0.245 nan 8.270 nan 0.000 0.439 343 I N 0.494 121.124 120.570 0.100 0.000 2.353 343 I HA -0.226 3.943 4.170 -0.001 0.000 0.248 343 I C 1.815 177.995 176.117 0.105 0.000 1.119 343 I CA 1.209 62.589 61.300 0.133 0.000 1.417 343 I CB -0.069 38.059 38.000 0.213 0.000 1.078 343 I HN 0.119 nan 8.210 nan 0.000 0.421 344 L N -0.372 120.874 121.223 0.039 0.000 2.529 344 L HA 0.092 4.431 4.340 -0.001 0.000 0.223 344 L C 0.741 177.628 176.870 0.029 0.000 1.113 344 L CA 0.050 54.910 54.840 0.034 0.000 0.861 344 L CB -0.513 41.526 42.059 -0.032 0.000 1.012 344 L HN 0.063 nan 8.230 nan 0.000 0.461 345 T N 0.808 115.381 114.554 0.031 0.000 2.930 345 T HA 0.325 4.674 4.350 -0.001 0.000 0.306 345 T C 1.071 175.797 174.700 0.042 0.000 1.045 345 T CA 0.671 62.789 62.100 0.030 0.000 1.134 345 T CB 0.932 69.819 68.868 0.031 0.000 0.961 345 T HN 0.503 nan 8.240 nan 0.000 0.545 346 G N 2.334 111.154 108.800 0.033 0.000 2.225 346 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.264 346 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.264 346 G C 0.277 175.199 174.900 0.036 0.000 1.060 346 G CA -0.161 44.961 45.100 0.036 0.000 0.833 346 G HN 0.721 nan 8.290 nan 0.000 0.498 347 L N 0.144 121.385 121.223 0.030 0.000 3.358 347 L HA 0.216 4.555 4.340 -0.001 0.000 0.301 347 L C 1.667 178.549 176.870 0.021 0.000 1.276 347 L CA 0.304 55.161 54.840 0.029 0.000 1.028 347 L CB 0.257 42.339 42.059 0.037 0.000 1.421 347 L HN 0.349 nan 8.230 nan 0.000 0.604 348 D N 0.050 120.460 120.400 0.016 0.000 2.269 348 D HA -0.108 4.531 4.640 -0.001 0.000 0.208 348 D C 1.755 178.062 176.300 0.011 0.000 0.963 348 D CA 1.079 55.086 54.000 0.011 0.000 0.864 348 D CB 0.135 40.941 40.800 0.009 0.000 0.936 348 D HN 0.278 nan 8.370 nan 0.000 0.505 349 G N 1.683 110.490 108.800 0.013 0.000 2.534 349 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.217 349 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.217 349 G C 1.647 176.553 174.900 0.010 0.000 1.128 349 G CA 0.552 45.659 45.100 0.011 0.000 0.784 349 G HN 0.539 nan 8.290 nan 0.000 0.542 350 I N -3.819 116.758 120.570 0.013 0.000 3.856 350 I HA 0.565 4.734 4.170 -0.001 0.000 0.330 350 I C 1.170 177.295 176.117 0.013 0.000 1.546 350 I CA 0.147 61.454 61.300 0.013 0.000 1.132 350 I CB 0.319 38.328 38.000 0.015 0.000 1.157 350 I HN 0.100 nan 8.210 nan 0.000 0.440 351 G N 2.128 110.934 108.800 0.010 0.000 2.176 351 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.253 351 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.253 351 G C 0.059 174.961 174.900 0.003 0.000 0.979 351 G CA 0.172 45.276 45.100 0.006 0.000 0.641 351 G HN 0.484 nan 8.290 nan 0.000 0.530 352 I N 0.871 121.447 120.570 0.010 0.000 2.315 352 I HA 0.524 4.693 4.170 -0.001 0.000 0.291 352 I C 0.310 176.430 176.117 0.005 0.000 1.006 352 I CA -0.300 61.006 61.300 0.010 0.000 1.265 352 I CB 1.592 39.610 38.000 0.031 0.000 1.387 352 I HN 0.025 nan 8.210 nan 0.000 0.475 353 K N 7.651 128.047 120.400 -0.006 0.000 2.498 353 K HA 0.691 5.010 4.320 -0.001 0.000 0.254 353 K C -1.457 175.131 176.600 -0.019 0.000 0.933 353 K CA -0.655 55.627 56.287 -0.009 0.000 0.806 353 K CB 2.756 35.251 32.500 -0.008 0.000 1.301 353 K HN 0.647 nan 8.250 nan 0.000 0.432 354 I N -0.850 119.707 120.570 -0.021 0.000 2.769 354 I HA 0.455 4.624 4.170 -0.001 0.000 0.298 354 I C -0.961 175.141 176.117 -0.024 0.000 1.128 354 I CA -0.885 60.397 61.300 -0.031 0.000 1.031 354 I CB 2.073 40.044 38.000 -0.049 0.000 1.235 354 I HN 0.430 nan 8.210 nan 0.000 0.423 355 D N 4.395 124.781 120.400 -0.023 0.000 2.374 355 D HA 0.091 4.730 4.640 -0.001 0.000 0.240 355 D C 0.726 177.015 176.300 -0.019 0.000 1.229 355 D CA 0.102 54.093 54.000 -0.015 0.000 0.895 355 D CB 0.693 41.488 40.800 -0.009 0.000 1.046 355 D HN 0.544 nan 8.370 nan 0.000 0.498 356 D N 3.060 123.449 120.400 -0.017 0.000 2.203 356 D HA -0.195 4.445 4.640 -0.001 0.000 0.199 356 D C 1.168 177.458 176.300 -0.016 0.000 0.997 356 D CA 1.085 55.074 54.000 -0.019 0.000 0.863 356 D CB 0.492 41.285 40.800 -0.013 0.000 0.928 356 D HN 0.569 nan 8.370 nan 0.000 0.458 357 E N 0.694 120.888 120.200 -0.010 0.000 2.051 357 E HA -0.078 4.271 4.350 -0.001 0.000 0.189 357 E C 2.005 178.601 176.600 -0.006 0.000 0.979 357 E CA 0.434 56.830 56.400 -0.006 0.000 0.803 357 E CB -0.288 29.410 29.700 -0.003 0.000 0.761 357 E HN 0.287 nan 8.360 nan 0.000 0.451 358 K N 1.196 121.593 120.400 -0.004 0.000 2.211 358 K HA -0.132 4.187 4.320 -0.001 0.000 0.203 358 K C 1.741 178.338 176.600 -0.005 0.000 1.050 358 K CA 1.119 57.407 56.287 0.001 0.000 0.945 358 K CB -0.025 32.478 32.500 0.006 0.000 0.732 358 K HN -0.078 nan 8.250 nan 0.000 0.451 359 N N 0.843 119.532 118.700 -0.018 0.000 2.512 359 N HA -0.088 4.651 4.740 -0.001 0.000 0.183 359 N C 0.594 176.087 175.510 -0.029 0.000 1.073 359 N CA 0.953 53.983 53.050 -0.034 0.000 0.911 359 N CB 0.218 38.672 38.487 -0.055 0.000 0.964 359 N HN 0.191 nan 8.380 nan 0.000 0.447 360 K N -0.351 120.038 120.400 -0.017 0.000 2.426 360 K HA 0.139 4.458 4.320 -0.001 0.000 0.193 360 K C 0.175 176.770 176.600 -0.007 0.000 1.028 360 K CA 0.002 56.281 56.287 -0.013 0.000 1.047 360 K CB 0.436 32.931 32.500 -0.009 0.000 0.821 360 K HN 0.240 nan 8.250 nan 0.000 0.513 361 I N 3.205 123.773 120.570 -0.003 0.000 2.813 361 I HA -0.111 4.058 4.170 -0.001 0.000 0.287 361 I C 1.470 177.588 176.117 0.003 0.000 1.196 361 I CA -0.057 61.245 61.300 0.003 0.000 1.421 361 I CB 0.450 38.456 38.000 0.011 0.000 1.365 361 I HN 0.228 nan 8.210 nan 0.000 0.591 362 R N 4.772 125.275 120.500 0.004 0.000 2.234 362 R HA 0.164 4.503 4.340 -0.001 0.000 0.102 362 R C 0.726 177.031 176.300 0.008 0.000 0.560 362 R CA -0.073 56.030 56.100 0.004 0.000 1.847 362 R CB -0.723 29.579 30.300 0.003 0.000 0.534 362 R HN 0.664 nan 8.270 nan 0.000 0.684 363 G N 0.799 109.604 108.800 0.008 0.000 2.741 363 G HA2 0.189 4.148 3.960 -0.001 0.000 0.301 363 G HA3 0.189 4.148 3.960 -0.001 0.000 0.301 363 G C -0.717 174.194 174.900 0.019 0.000 0.834 363 G CA -0.399 44.708 45.100 0.012 0.000 1.683 363 G HN 0.261 nan 8.290 nan 0.000 0.506 364 Q N 0.819 120.635 119.800 0.027 0.000 2.340 364 Q HA 0.221 4.560 4.340 -0.001 0.000 0.276 364 Q C -0.904 175.122 176.000 0.044 0.000 1.048 364 Q CA -0.724 55.097 55.803 0.030 0.000 0.832 364 Q CB 2.513 31.266 28.738 0.026 0.000 1.373 364 Q HN 0.657 nan 8.270 nan 0.000 0.409 365 E N 2.449 122.672 120.200 0.038 0.000 2.265 365 E HA 0.423 4.772 4.350 -0.001 0.000 0.272 365 E C -0.795 175.838 176.600 0.055 0.000 1.067 365 E CA 0.076 56.500 56.400 0.040 0.000 0.900 365 E CB 0.435 30.135 29.700 0.000 0.000 1.017 365 E HN 0.484 nan 8.360 nan 0.000 0.431 366 I N 2.936 123.572 120.570 0.112 0.000 2.882 366 I HA 0.142 4.311 4.170 -0.001 0.000 0.298 366 I C -1.604 174.665 176.117 0.253 0.000 1.462 366 I CA -0.845 60.541 61.300 0.143 0.000 1.000 366 I CB 2.073 40.126 38.000 0.088 0.000 1.340 366 I HN 0.372 nan 8.210 nan 0.000 0.462 367 D N 6.633 127.201 120.400 0.279 0.000 2.336 367 D HA 0.251 4.890 4.640 -0.001 0.000 0.249 367 D C 0.722 177.070 176.300 0.080 0.000 1.213 367 D CA -0.081 54.061 54.000 0.237 0.000 0.870 367 D CB 0.800 41.738 40.800 0.230 0.000 1.076 367 D HN 0.508 nan 8.370 nan 0.000 0.483 368 I N 1.075 121.661 120.570 0.027 0.000 3.891 368 I HA 0.173 4.343 4.170 -0.001 0.000 0.331 368 I C 0.262 176.360 176.117 -0.033 0.000 1.406 368 I CA -0.580 60.718 61.300 -0.004 0.000 1.139 368 I CB 0.032 38.019 38.000 -0.022 0.000 1.056 368 I HN 0.081 nan 8.210 nan 0.000 0.399 369 S N 0.663 116.334 115.700 -0.050 0.000 2.608 369 S HA 0.504 4.973 4.470 -0.001 0.000 0.291 369 S C 0.488 175.069 174.600 -0.031 0.000 1.146 369 S CA -0.224 57.945 58.200 -0.052 0.000 1.043 369 S CB 1.174 64.322 63.200 -0.087 0.000 1.037 369 S HN 0.392 nan 8.310 nan 0.000 0.520 370 T N 0.100 114.640 114.554 -0.023 0.000 2.946 370 T HA 0.214 4.563 4.350 -0.001 0.000 0.311 370 T C -1.449 173.245 174.700 -0.010 0.000 1.063 370 T CA -1.004 61.090 62.100 -0.012 0.000 1.139 370 T CB 0.017 68.880 68.868 -0.009 0.000 0.994 370 T HN 0.571 nan 8.240 nan 0.000 0.547 371 P HA -0.111 nan 4.420 nan 0.000 0.223 371 P C 0.844 178.146 177.300 0.003 0.000 1.144 371 P CA 1.083 64.186 63.100 0.005 0.000 0.783 371 P CB 0.113 31.820 31.700 0.011 0.000 0.771 372 D N -0.701 119.699 120.400 0.000 0.000 2.367 372 D HA 0.068 4.707 4.640 -0.001 0.000 0.207 372 D C 0.720 177.018 176.300 -0.003 0.000 1.034 372 D CA -0.129 53.871 54.000 0.001 0.000 0.861 372 D CB -0.505 40.296 40.800 0.002 0.000 0.943 372 D HN -0.009 nan 8.370 nan 0.000 0.515 373 A N 1.502 124.317 122.820 -0.009 0.000 2.520 373 A HA 0.022 4.341 4.320 -0.001 0.000 0.245 373 A C 1.373 178.949 177.584 -0.014 0.000 1.072 373 A CA -0.160 51.869 52.037 -0.013 0.000 0.761 373 A CB 0.364 19.350 19.000 -0.023 0.000 1.004 373 A HN 0.137 nan 8.150 nan 0.000 0.499 374 K N 1.821 122.216 120.400 -0.008 0.000 2.147 374 K HA -0.039 4.280 4.320 -0.001 0.000 0.205 374 K C 0.047 176.640 176.600 -0.011 0.000 1.049 374 K CA 1.192 57.476 56.287 -0.004 0.000 0.936 374 K CB -0.066 32.435 32.500 0.002 0.000 0.722 374 K HN 0.538 nan 8.250 nan 0.000 0.446 375 V N 3.134 123.035 119.914 -0.021 0.000 2.398 375 V HA 0.263 4.383 4.120 -0.001 0.000 0.286 375 V C -0.120 175.917 176.094 -0.094 0.000 1.026 375 V CA -0.967 61.311 62.300 -0.038 0.000 0.868 375 V CB 1.462 33.276 31.823 -0.015 0.000 0.982 375 V HN 0.180 nan 8.190 nan 0.000 0.443 376 R N 2.902 123.301 120.500 -0.168 0.000 2.582 376 R HA 0.558 4.897 4.340 -0.001 0.000 0.271 376 R C -0.855 175.174 176.300 -0.452 0.000 1.078 376 R CA -0.414 55.455 56.100 -0.385 0.000 1.127 376 R CB 1.425 31.355 30.300 -0.616 0.000 1.038 376 R HN 0.465 nan 8.270 nan 0.000 0.500 377 V N 4.305 123.916 119.914 -0.506 0.000 2.385 377 V HA 0.286 4.405 4.120 -0.001 0.000 0.277 377 V C -0.865 175.085 176.094 -0.240 0.000 1.012 377 V CA -0.645 61.503 62.300 -0.254 0.000 0.832 377 V CB 0.574 32.367 31.823 -0.050 0.000 1.028 377 V HN 0.446 nan 8.190 nan 0.000 0.436 378 F N 2.912 122.949 119.950 0.144 0.000 2.399 378 F HA 0.585 5.111 4.527 -0.002 0.000 0.334 378 F C 0.391 176.289 175.800 0.164 0.000 1.097 378 F CA -1.125 56.944 58.000 0.115 0.000 1.076 378 F CB 1.667 40.715 39.000 0.079 0.000 1.162 378 F HN 0.131 nan 8.300 nan 0.000 0.495 379 V N 5.086 125.189 119.914 0.315 0.000 2.275 379 V HA 0.331 4.450 4.120 -0.001 0.000 0.272 379 V C -0.155 176.046 176.094 0.177 0.000 1.028 379 V CA -0.417 62.018 62.300 0.226 0.000 0.810 379 V CB 0.323 32.222 31.823 0.127 0.000 1.043 379 V HN 0.520 nan 8.190 nan 0.000 0.453 380 I N 7.006 127.679 120.570 0.171 0.000 2.328 380 I HA 0.360 4.530 4.170 -0.001 0.000 0.287 380 I C -2.387 173.792 176.117 0.103 0.000 1.012 380 I CA -2.088 59.277 61.300 0.108 0.000 1.195 380 I CB 2.021 40.063 38.000 0.070 0.000 1.350 380 I HN 0.354 nan 8.210 nan 0.000 0.464 381 P HA -0.027 nan 4.420 nan 0.000 0.264 381 P C 0.001 177.377 177.300 0.127 0.000 1.193 381 P CA 0.208 63.351 63.100 0.072 0.000 0.763 381 P CB 0.545 32.276 31.700 0.052 0.000 0.810 382 T N 2.555 117.151 114.554 0.069 0.000 2.882 382 T HA 0.266 4.615 4.350 -0.001 0.000 0.287 382 T C 0.227 174.862 174.700 -0.108 0.000 1.014 382 T CA -0.109 62.036 62.100 0.075 0.000 1.049 382 T CB -0.149 68.737 68.868 0.030 0.000 1.001 382 T HN 0.266 nan 8.240 nan 0.000 0.525 383 N N 1.825 120.258 118.700 -0.446 0.000 2.711 383 N HA 0.200 4.939 4.740 -0.001 0.000 0.263 383 N C 0.701 175.848 175.510 -0.606 0.000 1.667 383 N CA -0.305 52.389 53.050 -0.593 0.000 0.785 383 N CB 0.484 38.512 38.487 -0.765 0.000 1.231 383 N HN 0.692 nan 8.380 nan 0.000 0.503 384 E N 0.027 120.035 120.200 -0.319 0.000 2.085 384 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 384 E C 0.663 177.147 176.600 -0.194 0.000 0.994 384 E CA 1.362 57.630 56.400 -0.219 0.000 0.801 384 E CB 0.238 29.869 29.700 -0.115 0.000 0.743 384 E HN 0.468 nan 8.360 nan 0.000 0.453 385 E N 0.842 120.939 120.200 -0.172 0.000 2.086 385 E HA -0.228 4.121 4.350 -0.001 0.000 0.200 385 E C 1.918 178.436 176.600 -0.135 0.000 1.012 385 E CA 0.881 57.203 56.400 -0.131 0.000 0.812 385 E CB -0.274 29.360 29.700 -0.110 0.000 0.743 385 E HN 0.121 nan 8.360 nan 0.000 0.453 386 L N 0.186 121.298 121.223 -0.184 0.000 2.056 386 L HA -0.046 4.293 4.340 -0.001 0.000 0.207 386 L C 2.065 178.864 176.870 -0.118 0.000 1.078 386 L CA 1.972 56.725 54.840 -0.145 0.000 0.749 386 L CB -0.852 41.105 42.059 -0.170 0.000 0.901 386 L HN 0.135 nan 8.230 nan 0.000 0.433 387 A N -0.307 122.415 122.820 -0.163 0.000 1.908 387 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 387 A C 2.272 179.815 177.584 -0.069 0.000 1.181 387 A CA 2.197 54.180 52.037 -0.090 0.000 0.627 387 A CB -0.833 18.105 19.000 -0.104 0.000 0.818 387 A HN 0.504 nan 8.150 nan 0.000 0.445 388 I N -0.576 119.943 120.570 -0.086 0.000 2.233 388 I HA -0.216 3.953 4.170 -0.001 0.000 0.243 388 I C 2.974 179.052 176.117 -0.065 0.000 1.093 388 I CA 0.970 62.226 61.300 -0.074 0.000 1.380 388 I CB -0.437 37.513 38.000 -0.084 0.000 1.067 388 I HN 0.358 nan 8.210 nan 0.000 0.413 389 A N 0.895 123.674 122.820 -0.068 0.000 1.933 389 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 389 A C 2.386 179.947 177.584 -0.039 0.000 1.175 389 A CA 1.468 53.472 52.037 -0.056 0.000 0.628 389 A CB -0.551 18.416 19.000 -0.054 0.000 0.814 389 A HN 0.303 nan 8.150 nan 0.000 0.444 390 R N -0.463 120.017 120.500 -0.034 0.000 2.073 390 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 390 R C 2.141 178.434 176.300 -0.012 0.000 1.134 390 R CA 1.432 57.522 56.100 -0.018 0.000 0.952 390 R CB -0.252 30.043 30.300 -0.008 0.000 0.850 390 R HN 0.534 nan 8.270 nan 0.000 0.433 391 E N -0.155 120.035 120.200 -0.016 0.000 2.110 391 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 391 E C 1.965 178.561 176.600 -0.007 0.000 0.988 391 E CA 1.536 57.933 56.400 -0.006 0.000 0.804 391 E CB -0.205 29.488 29.700 -0.011 0.000 0.745 391 E HN 0.329 nan 8.360 nan 0.000 0.458 392 T N 1.313 115.853 114.554 -0.022 0.000 2.821 392 T HA -0.109 4.240 4.350 -0.001 0.000 0.267 392 T C 1.871 176.563 174.700 -0.012 0.000 1.046 392 T CA 1.127 63.214 62.100 -0.022 0.000 1.139 392 T CB 0.008 68.850 68.868 -0.043 0.000 0.871 392 T HN 0.121 nan 8.240 nan 0.000 0.454 393 K N 0.961 121.353 120.400 -0.013 0.000 2.026 393 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 393 K C 2.204 178.805 176.600 0.001 0.000 1.048 393 K CA 1.446 57.728 56.287 -0.008 0.000 0.929 393 K CB -0.020 32.474 32.500 -0.010 0.000 0.713 393 K HN 0.409 nan 8.250 nan 0.000 0.439 394 E N 0.478 120.681 120.200 0.005 0.000 2.017 394 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 394 E C 2.093 178.704 176.600 0.018 0.000 0.997 394 E CA 1.317 57.724 56.400 0.012 0.000 0.804 394 E CB -0.073 29.637 29.700 0.017 0.000 0.757 394 E HN 0.219 nan 8.360 nan 0.000 0.448 395 I N 1.035 121.618 120.570 0.022 0.000 2.087 395 I HA -0.273 3.896 4.170 -0.001 0.000 0.240 395 I C 2.524 178.657 176.117 0.027 0.000 1.054 395 I CA 1.274 62.592 61.300 0.031 0.000 1.311 395 I CB -1.416 36.605 38.000 0.036 0.000 1.024 395 I HN 0.040 nan 8.210 nan 0.000 0.402 396 V N 0.799 120.725 119.914 0.020 0.000 2.392 396 V HA -0.259 3.861 4.120 -0.001 0.000 0.249 396 V C 2.447 178.550 176.094 0.015 0.000 1.059 396 V CA 1.824 64.135 62.300 0.018 0.000 1.051 396 V CB -0.728 31.101 31.823 0.010 0.000 0.658 396 V HN 0.471 nan 8.190 nan 0.000 0.455 397 E N -0.533 119.675 120.200 0.013 0.000 2.042 397 E HA -0.123 4.226 4.350 -0.001 0.000 0.189 397 E C 1.952 178.560 176.600 0.014 0.000 0.974 397 E CA 1.231 57.638 56.400 0.011 0.000 0.806 397 E CB -0.267 29.438 29.700 0.008 0.000 0.769 397 E HN 0.431 nan 8.360 nan 0.000 0.451 398 T N 1.351 115.915 114.554 0.017 0.000 3.745 398 T HA -0.054 4.295 4.350 -0.001 0.000 0.253 398 T C -0.665 174.049 174.700 0.023 0.000 1.088 398 T CA 0.090 62.202 62.100 0.020 0.000 0.969 398 T CB -0.691 68.190 68.868 0.023 0.000 1.075 398 T HN 0.095 nan 8.240 nan 0.000 0.608 399 E N 0.000 120.213 120.200 0.021 0.000 2.725 399 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 399 E CA 0.000 56.414 56.400 0.023 0.000 0.976 399 E CB 0.000 29.713 29.700 0.022 0.000 0.812 399 E HN 0.000 nan 8.360 nan 0.000 0.440