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 1j0z_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVNGKGMNPD YKAYLMAPLK KIPEVTNWET FENDLRWAKQ NGFYAITVDF DATA SEQUENCE WWGDMEKNGD QQFDFSYAQR FAQSVKNAGM KMIPIISTHQ cGGNVGDDcN DATA SEQUENCE VPIPSWVWNQ KSDDSLYFKS ETGTVNKETL NPLASDVIRK EYGELYTAFA DATA SEQUENCE AAMKPYKDVI AKIYLSGGPA GELRYPSYTT SDGTGYPSRG KFQAYTEFAK DATA SEQUENCE SKFRLWVLNK YGSLNEVNKA WGTKLISELA ILPPSDGEQF LMNGYLSMYG DATA SEQUENCE KDYLEWYQGI LENHTKLIGE LAHNAFDTTF QVPIGAKIAG VHWQYNNPTI DATA SEQUENCE PHGAEKPAGY NDYSHLLDAF KSAKLDVTFT CLEMTDKGSY PEYSMPKTLV DATA SEQUENCE QNIATLANEK GIVLNGENAL SIGNEEEYKR VAEMAFNYNF AGFTLLRYQD DATA SEQUENCE VMYNNSLMGK FKDLLGVTPV MQTIVVKNVP TTIGDTVYIT GNRAELGSWD DATA SEQUENCE TKQYPIQLYY DSHSNDWRGN VVLPAERNIE FKAFIKSKDG TVKSWQTIQQ DATA SEQUENCE SWNPVPLKTT SHTSSW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 51.974 52.037 -0.104 0.000 0.836 1 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 2 V N 1.756 121.618 119.914 -0.086 0.000 2.644 2 V HA 0.300 4.420 4.120 0.001 0.000 0.305 2 V C 0.298 176.417 176.094 0.041 0.000 1.053 2 V CA 1.537 63.842 62.300 0.008 0.000 1.186 2 V CB -0.536 31.205 31.823 -0.136 0.000 0.895 2 V HN 1.415 nan 8.190 nan 0.000 0.490 3 N N 4.336 123.088 118.700 0.087 0.000 2.806 3 N HA -0.147 4.593 4.740 0.001 0.000 0.248 3 N C 0.839 176.424 175.510 0.125 0.000 1.081 3 N CA 1.524 54.635 53.050 0.102 0.000 0.680 3 N CB -1.595 36.939 38.487 0.079 0.000 0.941 3 N HN 1.627 nan 8.380 nan 0.000 0.554 4 G N -0.924 107.981 108.800 0.174 0.000 2.256 4 G HA2 -0.427 3.533 3.960 0.001 0.000 0.279 4 G HA3 -0.427 3.533 3.960 0.001 0.000 0.279 4 G C 0.405 175.365 174.900 0.101 0.000 0.998 4 G CA 1.658 46.865 45.100 0.178 0.000 0.720 4 G HN 0.945 nan 8.290 nan 0.000 0.521 5 K N -0.488 119.960 120.400 0.080 0.000 2.148 5 K HA 0.741 5.061 4.320 0.001 0.000 0.239 5 K C 0.918 177.530 176.600 0.021 0.000 1.018 5 K CA -0.431 55.886 56.287 0.051 0.000 0.923 5 K CB 1.141 33.665 32.500 0.040 0.000 1.117 5 K HN 0.322 nan 8.250 nan 0.000 0.477 6 G N 0.084 108.886 108.800 0.003 0.000 2.828 6 G HA2 0.385 4.346 3.960 0.001 0.000 0.244 6 G HA3 0.385 4.346 3.960 0.001 0.000 0.244 6 G C -0.225 174.656 174.900 -0.031 0.000 1.365 6 G CA -1.262 43.820 45.100 -0.029 0.000 1.041 6 G HN 0.805 nan 8.290 nan 0.000 0.560 7 M N -0.012 119.551 119.600 -0.061 0.000 2.240 7 M HA 0.292 4.772 4.480 0.001 0.000 0.333 7 M C 0.094 176.405 176.300 0.019 0.000 1.110 7 M CA -0.567 54.717 55.300 -0.026 0.000 1.173 7 M CB 0.411 32.922 32.600 -0.149 0.000 1.458 7 M HN 0.368 nan 8.290 nan 0.000 0.458 8 N N 2.405 121.159 118.700 0.089 0.000 2.440 8 N HA 0.126 4.867 4.740 0.001 0.000 0.265 8 N C -2.040 173.529 175.510 0.098 0.000 1.239 8 N CA -1.358 51.755 53.050 0.104 0.000 0.909 8 N CB 0.855 39.441 38.487 0.164 0.000 1.066 8 N HN 0.456 nan 8.380 nan 0.000 0.474 9 P HA -0.069 nan 4.420 nan 0.000 0.218 9 P C -0.076 177.247 177.300 0.038 0.000 1.148 9 P CA 1.175 64.293 63.100 0.029 0.000 0.822 9 P CB 0.279 31.986 31.700 0.012 0.000 0.784 10 D N -2.400 118.032 120.400 0.053 0.000 2.325 10 D HA -0.021 4.619 4.640 0.001 0.000 0.234 10 D C 0.269 176.587 176.300 0.031 0.000 1.122 10 D CA -0.188 53.825 54.000 0.021 0.000 0.850 10 D CB -0.666 40.146 40.800 0.019 0.000 0.921 10 D HN 0.226 nan 8.370 nan 0.000 0.513 11 Y N 2.490 122.785 120.300 -0.008 0.000 2.717 11 Y HA 0.010 4.560 4.550 0.001 0.000 0.330 11 Y C 0.066 175.916 175.900 -0.083 0.000 1.217 11 Y CA 0.225 58.333 58.100 0.014 0.000 1.506 11 Y CB 0.323 38.845 38.460 0.103 0.000 1.268 11 Y HN -0.327 nan 8.280 nan 0.000 0.561 12 K N 4.808 124.598 120.400 -1.017 0.000 2.469 12 K HA 0.725 5.045 4.320 0.001 0.000 0.254 12 K C -1.360 174.468 176.600 -1.285 0.000 0.939 12 K CA -0.774 54.908 56.287 -1.008 0.000 0.812 12 K CB 2.024 34.066 32.500 -0.764 0.000 1.301 12 K HN 0.656 nan 8.250 nan 0.000 0.433 13 A N 2.477 124.787 122.820 -0.851 0.000 2.317 13 A HA 0.790 5.110 4.320 0.001 0.000 0.327 13 A C -1.303 176.119 177.584 -0.269 0.000 1.178 13 A CA -0.474 51.301 52.037 -0.436 0.000 0.817 13 A CB 0.466 19.408 19.000 -0.097 0.000 1.189 13 A HN 0.620 nan 8.150 nan 0.000 0.489 14 Y N 0.436 120.918 120.300 0.304 0.000 2.602 14 Y HA 0.685 5.235 4.550 0.001 0.000 0.342 14 Y C -0.462 175.586 175.900 0.246 0.000 1.029 14 Y CA -1.187 57.085 58.100 0.287 0.000 1.080 14 Y CB 2.147 40.694 38.460 0.146 0.000 1.284 14 Y HN 0.610 nan 8.280 nan 0.000 0.485 15 L N 2.100 123.433 121.223 0.183 0.000 2.408 15 L HA 0.549 4.889 4.340 0.001 0.000 0.268 15 L C -1.217 175.626 176.870 -0.044 0.000 0.986 15 L CA -0.872 53.863 54.840 -0.175 0.000 0.820 15 L CB 1.838 43.424 42.059 -0.788 0.000 1.303 15 L HN 0.655 nan 8.230 nan 0.000 0.411 16 M N 3.962 123.538 119.600 -0.040 0.000 2.185 16 M HA 0.495 4.975 4.480 0.001 0.000 0.357 16 M C 0.447 176.783 176.300 0.060 0.000 1.260 16 M CA -0.274 55.021 55.300 -0.008 0.000 1.124 16 M CB 1.359 33.943 32.600 -0.026 0.000 1.600 16 M HN 0.855 nan 8.290 nan 0.000 0.467 17 A N 5.684 128.525 122.820 0.036 0.000 2.296 17 A HA 0.591 4.911 4.320 0.001 0.000 0.264 17 A C -2.482 175.072 177.584 -0.051 0.000 1.097 17 A CA -1.224 50.819 52.037 0.010 0.000 0.811 17 A CB -0.462 18.558 19.000 0.033 0.000 1.072 17 A HN 0.464 nan 8.150 nan 0.000 0.495 18 P HA 0.125 nan 4.420 nan 0.000 0.273 18 P C 0.592 177.897 177.300 0.008 0.000 1.250 18 P CA -0.440 62.624 63.100 -0.060 0.000 0.793 18 P CB 0.361 31.985 31.700 -0.126 0.000 1.011 19 L N -0.243 121.020 121.223 0.067 0.000 2.179 19 L HA 0.056 4.396 4.340 0.001 0.000 0.208 19 L C 1.031 178.007 176.870 0.176 0.000 1.096 19 L CA 1.709 56.654 54.840 0.175 0.000 0.779 19 L CB -0.899 41.240 42.059 0.132 0.000 0.922 19 L HN 0.288 nan 8.230 nan 0.000 0.443 20 K N -0.498 119.931 120.400 0.047 0.000 2.148 20 K HA 0.214 4.534 4.320 0.001 0.000 0.239 20 K C 0.059 176.635 176.600 -0.040 0.000 1.018 20 K CA -0.893 55.388 56.287 -0.011 0.000 0.923 20 K CB 0.690 33.160 32.500 -0.050 0.000 1.117 20 K HN -0.270 nan 8.250 nan 0.000 0.477 21 K N 1.301 121.627 120.400 -0.124 0.000 2.355 21 K HA 0.039 4.359 4.320 0.001 0.000 0.270 21 K C 1.288 177.806 176.600 -0.137 0.000 1.003 21 K CA -0.031 56.143 56.287 -0.189 0.000 0.957 21 K CB 0.186 32.467 32.500 -0.365 0.000 0.939 21 K HN 0.391 nan 8.250 nan 0.000 0.482 22 I N 3.887 124.366 120.570 -0.152 0.000 2.145 22 I HA -0.214 3.957 4.170 0.001 0.000 0.244 22 I C -0.909 174.915 176.117 -0.489 0.000 1.075 22 I CA 1.454 62.439 61.300 -0.524 0.000 1.332 22 I CB -1.795 35.456 38.000 -1.247 0.000 1.033 22 I HN 0.580 nan 8.210 nan 0.000 0.410 23 P HA -0.154 nan 4.420 nan 0.000 0.220 23 P C 1.460 178.665 177.300 -0.158 0.000 1.144 23 P CA 1.357 64.278 63.100 -0.299 0.000 0.800 23 P CB 0.098 31.727 31.700 -0.119 0.000 0.772 24 E N -1.019 119.099 120.200 -0.137 0.000 2.086 24 E HA -0.086 4.265 4.350 0.001 0.000 0.190 24 E C 1.769 178.323 176.600 -0.076 0.000 0.975 24 E CA 1.022 57.369 56.400 -0.089 0.000 0.813 24 E CB -0.541 29.110 29.700 -0.082 0.000 0.768 24 E HN 0.152 nan 8.360 nan 0.000 0.457 25 V N -2.993 116.869 119.914 -0.088 0.000 3.506 25 V HA 0.242 4.362 4.120 0.001 0.000 0.263 25 V C 0.867 176.953 176.094 -0.013 0.000 1.203 25 V CA 0.905 63.182 62.300 -0.038 0.000 1.133 25 V CB 0.349 32.163 31.823 -0.013 0.000 0.802 25 V HN 0.165 nan 8.190 nan 0.000 0.459 26 T N 0.640 115.152 114.554 -0.070 0.000 2.671 26 T HA 0.357 4.707 4.350 0.001 0.000 0.287 26 T C -1.849 172.779 174.700 -0.119 0.000 1.630 26 T CA 0.001 62.081 62.100 -0.033 0.000 1.001 26 T CB 0.884 69.799 68.868 0.078 0.000 1.970 26 T HN 0.806 nan 8.240 nan 0.000 0.437 27 N N -0.866 117.787 118.700 -0.079 0.000 2.262 27 N HA 0.435 5.175 4.740 0.001 0.000 0.295 27 N C 0.324 175.809 175.510 -0.041 0.000 1.161 27 N CA -0.878 52.105 53.050 -0.111 0.000 0.767 27 N CB 0.673 39.168 38.487 0.013 0.000 1.499 27 N HN 0.744 nan 8.380 nan 0.000 0.476 28 W N 0.179 121.528 121.300 0.083 0.000 2.305 28 W HA -0.162 4.499 4.660 0.001 0.000 0.308 28 W C 1.561 178.174 176.519 0.156 0.000 1.226 28 W CA 0.993 58.403 57.345 0.109 0.000 1.253 28 W CB -0.095 29.396 29.460 0.051 0.000 1.146 28 W HN 0.650 nan 8.180 nan 0.000 0.507 29 E N -0.488 119.904 120.200 0.320 0.000 2.051 29 E HA -0.167 4.183 4.350 0.001 0.000 0.192 29 E C 2.096 178.805 176.600 0.182 0.000 0.991 29 E CA 2.286 58.812 56.400 0.210 0.000 0.799 29 E CB -1.058 28.729 29.700 0.146 0.000 0.748 29 E HN 0.093 nan 8.360 nan 0.000 0.449 30 T N 0.753 115.412 114.554 0.175 0.000 2.821 30 T HA -0.117 4.233 4.350 0.001 0.000 0.267 30 T C 1.542 176.371 174.700 0.215 0.000 1.046 30 T CA 0.999 63.196 62.100 0.161 0.000 1.139 30 T CB -0.453 68.504 68.868 0.149 0.000 0.871 30 T HN 0.151 nan 8.240 nan 0.000 0.454 31 F N 2.429 122.440 119.950 0.100 0.000 2.091 31 F HA -0.155 4.373 4.527 0.001 0.000 0.299 31 F C 2.131 178.002 175.800 0.118 0.000 1.103 31 F CA 1.488 59.556 58.000 0.112 0.000 1.228 31 F CB -0.419 38.602 39.000 0.035 0.000 0.984 31 F HN 0.205 nan 8.300 nan 0.000 0.477 32 E N -0.273 119.955 120.200 0.046 0.000 2.153 32 E HA -0.215 4.135 4.350 0.001 0.000 0.194 32 E C 1.894 178.452 176.600 -0.070 0.000 0.988 32 E CA 1.082 57.427 56.400 -0.092 0.000 0.811 32 E CB -0.287 29.442 29.700 0.047 0.000 0.746 32 E HN 0.401 nan 8.360 nan 0.000 0.466 33 N N 1.029 119.734 118.700 0.008 0.000 2.142 33 N HA -0.132 4.608 4.740 0.001 0.000 0.186 33 N C 1.299 176.826 175.510 0.028 0.000 1.023 33 N CA 1.082 54.145 53.050 0.022 0.000 0.852 33 N CB -0.215 38.294 38.487 0.037 0.000 0.998 33 N HN 0.128 nan 8.380 nan 0.000 0.424 34 D N 0.750 121.158 120.400 0.014 0.000 2.097 34 D HA -0.090 4.550 4.640 0.001 0.000 0.195 34 D C 2.111 178.378 176.300 -0.054 0.000 0.989 34 D CA 0.549 54.556 54.000 0.013 0.000 0.827 34 D CB -0.400 40.423 40.800 0.037 0.000 0.966 34 D HN 0.225 nan 8.370 nan 0.000 0.456 35 L N 0.331 121.431 121.223 -0.206 0.000 2.127 35 L HA -0.154 4.186 4.340 0.001 0.000 0.211 35 L C 2.527 179.349 176.870 -0.080 0.000 1.089 35 L CA 1.121 55.826 54.840 -0.224 0.000 0.757 35 L CB -0.264 41.559 42.059 -0.395 0.000 0.899 35 L HN 0.005 nan 8.230 nan 0.000 0.434 36 R N -1.059 119.431 120.500 -0.017 0.000 2.115 36 R HA -0.179 4.161 4.340 0.001 0.000 0.226 36 R C 2.162 178.556 176.300 0.156 0.000 1.100 36 R CA 1.422 57.553 56.100 0.052 0.000 0.980 36 R CB -0.321 30.012 30.300 0.056 0.000 0.875 36 R HN 0.554 nan 8.270 nan 0.000 0.445 37 W N 1.238 122.506 121.300 -0.054 0.000 2.409 37 W HA -0.125 4.536 4.660 0.001 0.000 0.299 37 W C 1.873 178.392 176.519 0.000 0.000 1.203 37 W CA 1.034 58.360 57.345 -0.032 0.000 1.298 37 W CB -0.020 29.405 29.460 -0.058 0.000 1.127 37 W HN 0.114 nan 8.180 nan 0.000 0.528 38 A N 1.066 123.848 122.820 -0.064 0.000 1.883 38 A HA -0.282 4.039 4.320 0.001 0.000 0.217 38 A C 1.983 179.619 177.584 0.087 0.000 1.186 38 A CA 2.152 54.130 52.037 -0.098 0.000 0.624 38 A CB -1.064 17.793 19.000 -0.238 0.000 0.822 38 A HN 0.373 nan 8.150 nan 0.000 0.444 39 K N -0.869 119.559 120.400 0.047 0.000 2.057 39 K HA -0.249 4.072 4.320 0.001 0.000 0.207 39 K C 2.240 178.847 176.600 0.011 0.000 1.049 39 K CA 1.785 58.109 56.287 0.062 0.000 0.931 39 K CB -0.155 32.367 32.500 0.036 0.000 0.714 39 K HN 0.444 nan 8.250 nan 0.000 0.440 40 Q N 0.850 120.635 119.800 -0.025 0.000 2.234 40 Q HA -0.075 4.266 4.340 0.001 0.000 0.206 40 Q C 0.493 176.382 176.000 -0.185 0.000 0.980 40 Q CA 1.370 57.138 55.803 -0.058 0.000 0.869 40 Q CB 0.126 28.887 28.738 0.038 0.000 0.912 40 Q HN 0.300 nan 8.270 nan 0.000 0.436 41 N N -1.084 117.456 118.700 -0.267 0.000 2.320 41 N HA 0.160 4.900 4.740 0.001 0.000 0.237 41 N C 0.050 175.440 175.510 -0.200 0.000 1.129 41 N CA 0.677 53.560 53.050 -0.278 0.000 0.854 41 N CB 1.071 39.318 38.487 -0.400 0.000 1.083 41 N HN 0.395 nan 8.380 nan 0.000 0.504 42 G N 0.656 109.379 108.800 -0.129 0.000 2.176 42 G HA2 -0.278 3.682 3.960 0.001 0.000 0.253 42 G HA3 -0.278 3.682 3.960 0.001 0.000 0.253 42 G C -0.085 174.741 174.900 -0.124 0.000 0.979 42 G CA -0.315 44.708 45.100 -0.130 0.000 0.641 42 G HN 0.276 nan 8.290 nan 0.000 0.530 43 F N 0.016 119.987 119.950 0.036 0.000 2.467 43 F HA 0.537 5.064 4.527 0.001 0.000 0.362 43 F C 1.300 177.163 175.800 0.106 0.000 1.090 43 F CA -0.328 57.703 58.000 0.052 0.000 1.202 43 F CB 0.762 39.741 39.000 -0.036 0.000 1.113 43 F HN 0.094 nan 8.300 nan 0.000 0.541 44 Y N 2.613 123.028 120.300 0.191 0.000 2.436 44 Y HA 0.536 5.087 4.550 0.001 0.000 0.288 44 Y C 0.558 176.602 175.900 0.240 0.000 1.112 44 Y CA 0.602 58.800 58.100 0.164 0.000 1.220 44 Y CB 0.236 38.757 38.460 0.102 0.000 1.073 44 Y HN 0.506 nan 8.280 nan 0.000 0.552 45 A N 0.012 123.068 122.820 0.392 0.000 2.610 45 A HA 0.540 4.860 4.320 0.001 0.000 0.291 45 A C -2.020 175.697 177.584 0.222 0.000 1.086 45 A CA -0.653 51.503 52.037 0.199 0.000 0.677 45 A CB 0.606 19.698 19.000 0.154 0.000 1.278 45 A HN 0.188 nan 8.150 nan 0.000 0.414 46 I N 1.586 122.228 120.570 0.120 0.000 2.406 46 I HA 0.571 4.741 4.170 0.001 0.000 0.290 46 I C 0.262 176.425 176.117 0.078 0.000 0.999 46 I CA -0.208 61.166 61.300 0.124 0.000 1.124 46 I CB 1.878 39.997 38.000 0.199 0.000 1.289 46 I HN 0.856 nan 8.210 nan 0.000 0.441 47 T N 4.526 119.091 114.554 0.019 0.000 2.882 47 T HA 0.605 4.955 4.350 0.001 0.000 0.287 47 T C -0.604 173.997 174.700 -0.165 0.000 0.992 47 T CA -0.620 61.437 62.100 -0.073 0.000 1.076 47 T CB 1.729 70.561 68.868 -0.061 0.000 0.961 47 T HN 0.426 nan 8.240 nan 0.000 0.490 48 V N 1.864 121.559 119.914 -0.366 0.000 2.932 48 V HA 0.369 4.489 4.120 0.001 0.000 0.307 48 V C -1.461 174.086 176.094 -0.911 0.000 1.147 48 V CA -0.941 60.964 62.300 -0.658 0.000 0.951 48 V CB 2.201 33.394 31.823 -1.051 0.000 1.031 48 V HN 1.078 nan 8.190 nan 0.000 0.426 49 D N 5.499 125.376 120.400 -0.872 0.000 2.312 49 D HA 0.311 4.951 4.640 0.001 0.000 0.252 49 D C -0.965 174.604 176.300 -1.219 0.000 1.150 49 D CA 0.456 53.793 54.000 -1.104 0.000 0.870 49 D CB 1.190 41.121 40.800 -1.448 0.000 1.153 49 D HN 0.438 nan 8.370 nan 0.000 0.457 50 F N 1.940 121.464 119.950 -0.710 0.000 2.325 50 F HA 0.237 4.765 4.527 0.001 0.000 0.369 50 F C 0.004 175.576 175.800 -0.381 0.000 1.095 50 F CA -1.268 56.500 58.000 -0.388 0.000 1.082 50 F CB 0.717 39.638 39.000 -0.132 0.000 1.289 50 F HN 0.233 nan 8.300 nan 0.000 0.462 51 W N 3.858 125.244 121.300 0.145 0.000 2.308 51 W HA -0.039 4.621 4.660 0.001 0.000 0.324 51 W C 0.961 177.589 176.519 0.180 0.000 1.387 51 W CA -0.590 56.795 57.345 0.067 0.000 1.250 51 W CB 0.359 29.817 29.460 -0.003 0.000 1.257 51 W HN 0.649 nan 8.180 nan 0.000 0.554 52 W N 2.953 124.362 121.300 0.181 0.000 2.342 52 W HA -0.130 4.530 4.660 0.001 0.000 0.297 52 W C 1.908 178.500 176.519 0.121 0.000 1.213 52 W CA 1.976 59.388 57.345 0.113 0.000 1.251 52 W CB -0.957 28.521 29.460 0.029 0.000 1.136 52 W HN 0.465 nan 8.180 nan 0.000 0.526 53 G N -0.363 108.545 108.800 0.179 0.000 2.498 53 G HA2 -0.242 3.719 3.960 0.001 0.000 0.219 53 G HA3 -0.242 3.719 3.960 0.001 0.000 0.219 53 G C 1.201 176.141 174.900 0.068 0.000 1.119 53 G CA 1.247 46.344 45.100 -0.005 0.000 0.766 53 G HN 0.212 nan 8.290 nan 0.000 0.552 54 D N 0.033 120.541 120.400 0.181 0.000 2.269 54 D HA 0.075 4.716 4.640 0.001 0.000 0.220 54 D C 2.681 179.062 176.300 0.135 0.000 0.962 54 D CA 0.374 54.465 54.000 0.152 0.000 0.884 54 D CB -0.119 40.806 40.800 0.209 0.000 1.023 54 D HN 0.266 nan 8.370 nan 0.000 0.484 55 M N -0.077 119.636 119.600 0.188 0.000 2.394 55 M HA -0.013 4.468 4.480 0.001 0.000 0.264 55 M C 0.871 177.253 176.300 0.137 0.000 1.073 55 M CA 1.049 56.391 55.300 0.071 0.000 1.111 55 M CB 0.269 32.929 32.600 0.100 0.000 1.401 55 M HN -0.143 nan 8.290 nan 0.000 0.448 56 E N 0.293 120.654 120.200 0.270 0.000 4.120 56 E HA 0.066 4.417 4.350 0.001 0.000 0.202 56 E C 0.766 177.512 176.600 0.242 0.000 1.067 56 E CA -0.092 56.465 56.400 0.261 0.000 1.424 56 E CB 0.587 30.627 29.700 0.567 0.000 1.164 56 E HN 0.197 nan 8.360 nan 0.000 0.439 57 K N 0.412 120.891 120.400 0.131 0.000 1.985 57 K HA -0.140 4.181 4.320 0.001 0.000 0.210 57 K C 1.261 177.964 176.600 0.172 0.000 1.047 57 K CA 2.126 58.481 56.287 0.113 0.000 0.932 57 K CB 0.072 32.603 32.500 0.051 0.000 0.716 57 K HN 0.186 nan 8.250 nan 0.000 0.439 58 N N -0.791 117.940 118.700 0.051 0.000 2.244 58 N HA -0.011 4.730 4.740 0.001 0.000 0.183 58 N C 0.454 175.860 175.510 -0.173 0.000 1.016 58 N CA 0.724 53.763 53.050 -0.018 0.000 0.866 58 N CB 0.337 38.788 38.487 -0.060 0.000 0.980 58 N HN 0.331 nan 8.380 nan 0.000 0.430 59 G N -0.464 108.064 108.800 -0.454 0.000 2.356 59 G HA2 0.061 4.022 3.960 0.001 0.000 0.294 59 G HA3 0.061 4.022 3.960 0.001 0.000 0.294 59 G C -2.064 171.991 174.900 -1.409 0.000 1.423 59 G CA -0.854 43.553 45.100 -1.156 0.000 0.806 59 G HN -0.045 nan 8.290 nan 0.000 0.527 60 D N 0.648 119.980 120.400 -1.780 0.000 2.472 60 D HA 0.315 4.955 4.640 0.001 0.000 0.248 60 D C 0.925 176.816 176.300 -0.681 0.000 1.174 60 D CA 1.011 54.264 54.000 -1.245 0.000 0.883 60 D CB 0.478 40.774 40.800 -0.841 0.000 1.149 60 D HN 0.441 nan 8.370 nan 0.000 0.488 61 Q N 1.550 120.946 119.800 -0.674 0.000 2.460 61 Q HA -0.250 4.090 4.340 0.001 0.000 0.248 61 Q C -0.581 174.936 176.000 -0.805 0.000 0.847 61 Q CA 0.847 56.160 55.803 -0.816 0.000 1.214 61 Q CB -1.949 26.614 28.738 -0.291 0.000 1.523 61 Q HN 0.770 nan 8.270 nan 0.000 0.602 62 Q N 0.202 119.572 119.800 -0.717 0.000 2.771 62 Q HA 0.410 4.751 4.340 0.001 0.000 0.239 62 Q C -0.343 175.456 176.000 -0.335 0.000 1.231 62 Q CA -0.179 55.383 55.803 -0.402 0.000 1.056 62 Q CB 0.057 28.614 28.738 -0.301 0.000 1.284 62 Q HN 0.152 nan 8.270 nan 0.000 0.558 63 F N 0.751 120.676 119.950 -0.042 0.000 2.382 63 F HA 0.182 4.710 4.527 0.001 0.000 0.331 63 F C 0.820 176.480 175.800 -0.233 0.000 1.121 63 F CA -0.431 57.454 58.000 -0.191 0.000 1.183 63 F CB 0.811 39.727 39.000 -0.140 0.000 1.207 63 F HN 0.216 nan 8.300 nan 0.000 0.555 64 D N 2.286 122.558 120.400 -0.213 0.000 2.330 64 D HA 0.211 4.851 4.640 0.001 0.000 0.249 64 D C -0.644 175.534 176.300 -0.205 0.000 1.306 64 D CA -0.342 53.593 54.000 -0.108 0.000 0.956 64 D CB 0.082 40.875 40.800 -0.011 0.000 1.261 64 D HN 0.335 nan 8.370 nan 0.000 0.544 65 F N 1.065 121.098 119.950 0.139 0.000 2.641 65 F HA 0.064 4.591 4.527 0.001 0.000 0.302 65 F C 2.416 178.219 175.800 0.005 0.000 1.098 65 F CA -0.162 57.870 58.000 0.052 0.000 1.318 65 F CB 0.386 39.376 39.000 -0.017 0.000 1.035 65 F HN 0.249 nan 8.300 nan 0.000 0.551 66 S N -0.107 115.699 115.700 0.177 0.000 2.359 66 S HA -0.340 4.130 4.470 0.001 0.000 0.224 66 S C 2.003 176.666 174.600 0.105 0.000 1.035 66 S CA 1.385 59.659 58.200 0.123 0.000 1.018 66 S CB -1.082 62.192 63.200 0.123 0.000 0.876 66 S HN 0.524 nan 8.310 nan 0.000 0.448 67 Y N 2.903 123.253 120.300 0.083 0.000 2.145 67 Y HA 0.022 4.572 4.550 0.001 0.000 0.286 67 Y C 2.681 178.637 175.900 0.094 0.000 1.145 67 Y CA 0.930 59.119 58.100 0.148 0.000 1.148 67 Y CB -1.067 37.519 38.460 0.210 0.000 0.981 67 Y HN 0.335 nan 8.280 nan 0.000 0.507 68 A N 0.203 122.931 122.820 -0.154 0.000 1.883 68 A HA -0.274 4.047 4.320 0.001 0.000 0.217 68 A C 2.123 179.434 177.584 -0.455 0.000 1.186 68 A CA 2.114 53.776 52.037 -0.625 0.000 0.624 68 A CB -0.792 17.724 19.000 -0.807 0.000 0.822 68 A HN 0.680 nan 8.150 nan 0.000 0.444 69 Q N -1.475 118.117 119.800 -0.345 0.000 2.119 69 Q HA -0.171 4.170 4.340 0.001 0.000 0.201 69 Q C 2.366 178.054 176.000 -0.519 0.000 0.972 69 Q CA 1.457 56.976 55.803 -0.474 0.000 0.847 69 Q CB -0.156 28.508 28.738 -0.123 0.000 0.903 69 Q HN 0.531 nan 8.270 nan 0.000 0.433 70 R N 0.685 120.955 120.500 -0.384 0.000 2.081 70 R HA -0.142 4.198 4.340 0.001 0.000 0.235 70 R C 1.741 177.604 176.300 -0.728 0.000 1.131 70 R CA 1.382 57.159 56.100 -0.538 0.000 0.960 70 R CB -0.804 29.197 30.300 -0.500 0.000 0.856 70 R HN 0.269 nan 8.270 nan 0.000 0.436 71 F N 0.511 120.054 119.950 -0.679 0.000 2.095 71 F HA -0.137 4.390 4.527 0.001 0.000 0.298 71 F C 2.032 177.704 175.800 -0.213 0.000 1.104 71 F CA 1.857 59.646 58.000 -0.352 0.000 1.232 71 F CB -0.548 38.364 39.000 -0.147 0.000 0.987 71 F HN 0.154 nan 8.300 nan 0.000 0.475 72 A N -0.324 122.421 122.820 -0.124 0.000 1.908 72 A HA -0.291 4.029 4.320 0.001 0.000 0.218 72 A C 2.046 179.454 177.584 -0.292 0.000 1.181 72 A CA 1.876 53.753 52.037 -0.267 0.000 0.627 72 A CB -1.003 17.513 19.000 -0.807 0.000 0.818 72 A HN 0.529 nan 8.150 nan 0.000 0.445 73 Q N 0.227 119.795 119.800 -0.387 0.000 2.084 73 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 73 Q C 2.203 178.118 176.000 -0.142 0.000 0.978 73 Q CA 2.294 57.991 55.803 -0.176 0.000 0.844 73 Q CB -0.530 28.094 28.738 -0.189 0.000 0.898 73 Q HN 0.548 nan 8.270 nan 0.000 0.426 74 S N -1.041 114.532 115.700 -0.212 0.000 2.402 74 S HA -0.072 4.399 4.470 0.001 0.000 0.229 74 S C 1.831 176.415 174.600 -0.026 0.000 1.021 74 S CA 0.995 59.162 58.200 -0.055 0.000 0.974 74 S CB -0.167 63.123 63.200 0.149 0.000 0.800 74 S HN 0.254 nan 8.310 nan 0.000 0.484 75 V N 1.693 121.573 119.914 -0.057 0.000 2.427 75 V HA -0.131 3.990 4.120 0.001 0.000 0.248 75 V C 2.353 178.429 176.094 -0.030 0.000 1.051 75 V CA 1.574 63.846 62.300 -0.046 0.000 1.048 75 V CB -0.429 31.411 31.823 0.028 0.000 0.666 75 V HN 0.403 nan 8.190 nan 0.000 0.456 76 K N 0.133 120.529 120.400 -0.008 0.000 2.097 76 K HA -0.174 4.146 4.320 0.001 0.000 0.205 76 K C 2.018 178.617 176.600 -0.003 0.000 1.050 76 K CA 1.488 57.784 56.287 0.014 0.000 0.938 76 K CB -0.104 32.432 32.500 0.061 0.000 0.718 76 K HN 0.409 nan 8.250 nan 0.000 0.442 77 N N 0.651 119.343 118.700 -0.013 0.000 2.166 77 N HA -0.127 4.613 4.740 0.001 0.000 0.186 77 N C 1.411 176.911 175.510 -0.016 0.000 1.019 77 N CA 1.330 54.374 53.050 -0.010 0.000 0.856 77 N CB -0.237 38.246 38.487 -0.007 0.000 0.993 77 N HN 0.250 nan 8.380 nan 0.000 0.426 78 A N -0.203 122.594 122.820 -0.038 0.000 2.167 78 A HA 0.349 4.669 4.320 0.001 0.000 0.214 78 A C 1.339 178.899 177.584 -0.039 0.000 1.151 78 A CA 0.893 52.898 52.037 -0.054 0.000 0.735 78 A CB -0.424 18.503 19.000 -0.121 0.000 0.802 78 A HN 0.320 nan 8.150 nan 0.000 0.467 79 G N -1.509 107.272 108.800 -0.033 0.000 2.212 79 G HA2 -0.185 3.776 3.960 0.001 0.000 0.255 79 G HA3 -0.185 3.776 3.960 0.001 0.000 0.255 79 G C -0.019 174.853 174.900 -0.047 0.000 1.062 79 G CA 0.572 45.656 45.100 -0.027 0.000 0.815 79 G HN 0.267 nan 8.290 nan 0.000 0.497 80 M N -1.291 118.272 119.600 -0.062 0.000 2.819 80 M HA 0.623 5.104 4.480 0.001 0.000 0.300 80 M C 0.202 176.439 176.300 -0.105 0.000 1.237 80 M CA -0.561 54.684 55.300 -0.093 0.000 0.813 80 M CB 1.725 34.276 32.600 -0.082 0.000 1.755 80 M HN 0.021 nan 8.290 nan 0.000 0.484 81 K N 1.441 121.746 120.400 -0.159 0.000 2.350 81 K HA 0.761 5.081 4.320 0.001 0.000 0.241 81 K C -0.860 175.717 176.600 -0.038 0.000 0.994 81 K CA -0.552 55.649 56.287 -0.143 0.000 0.839 81 K CB 2.618 34.909 32.500 -0.348 0.000 1.244 81 K HN 0.803 nan 8.250 nan 0.000 0.443 82 M N -0.380 119.228 119.600 0.013 0.000 2.593 82 M HA 0.595 5.075 4.480 0.001 0.000 0.290 82 M C -1.169 175.124 176.300 -0.012 0.000 1.244 82 M CA -0.838 54.503 55.300 0.068 0.000 0.857 82 M CB 1.886 34.613 32.600 0.211 0.000 1.738 82 M HN 0.397 nan 8.290 nan 0.000 0.461 83 I N 3.348 123.886 120.570 -0.053 0.000 2.495 83 I HA 0.408 4.579 4.170 0.001 0.000 0.277 83 I C -2.408 173.641 176.117 -0.113 0.000 1.045 83 I CA -1.779 59.445 61.300 -0.127 0.000 1.135 83 I CB 1.885 39.760 38.000 -0.209 0.000 1.241 83 I HN 0.477 nan 8.210 nan 0.000 0.469 84 P HA 0.317 nan 4.420 nan 0.000 0.278 84 P C -0.675 176.498 177.300 -0.213 0.000 1.238 84 P CA -0.117 62.902 63.100 -0.135 0.000 0.794 84 P CB 1.618 33.453 31.700 0.226 0.000 0.955 85 I N 3.561 123.934 120.570 -0.329 0.000 2.382 85 I HA 0.315 4.486 4.170 0.001 0.000 0.285 85 I C 0.731 176.630 176.117 -0.365 0.000 1.007 85 I CA -0.859 60.272 61.300 -0.282 0.000 1.142 85 I CB 1.271 39.090 38.000 -0.303 0.000 1.289 85 I HN 0.136 nan 8.210 nan 0.000 0.453 86 I N 5.549 125.899 120.570 -0.368 0.000 2.349 86 I HA 0.028 4.198 4.170 0.001 0.000 0.302 86 I C 0.389 176.366 176.117 -0.233 0.000 1.180 86 I CA 0.278 61.352 61.300 -0.377 0.000 1.405 86 I CB -0.172 37.576 38.000 -0.420 0.000 1.474 86 I HN 0.549 nan 8.210 nan 0.000 0.632 87 S N 3.534 119.067 115.700 -0.279 0.000 3.065 87 S HA 0.033 4.503 4.470 0.001 0.000 0.311 87 S C 1.366 175.936 174.600 -0.049 0.000 1.204 87 S CA -0.438 57.600 58.200 -0.270 0.000 1.040 87 S CB -0.208 62.501 63.200 -0.819 0.000 1.436 87 S HN 0.715 nan 8.310 nan 0.000 0.532 88 T N -0.120 114.448 114.554 0.023 0.000 3.324 88 T HA 0.049 4.400 4.350 0.001 0.000 0.250 88 T C 0.510 175.455 174.700 0.409 0.000 1.059 88 T CA -0.326 61.861 62.100 0.146 0.000 0.951 88 T CB -0.574 68.033 68.868 -0.435 0.000 1.030 88 T HN 0.762 nan 8.240 nan 0.000 0.576 89 H N -0.955 118.331 119.070 0.361 0.000 2.737 89 H HA 0.519 5.076 4.556 0.001 0.000 0.358 89 H C -0.775 174.770 175.328 0.361 0.000 1.187 89 H CA -1.110 55.144 56.048 0.343 0.000 1.221 89 H CB 1.346 31.275 29.762 0.279 0.000 1.799 89 H HN 0.207 nan 8.280 nan 0.000 0.568 90 Q N 0.864 120.851 119.800 0.311 0.000 2.293 90 Q HA 0.293 4.634 4.340 0.001 0.000 0.251 90 Q C -1.006 174.978 176.000 -0.026 0.000 0.930 90 Q CA -0.597 55.258 55.803 0.086 0.000 0.893 90 Q CB 1.019 29.807 28.738 0.083 0.000 1.215 90 Q HN 0.589 nan 8.270 nan 0.000 0.425 91 c N 3.560 121.877 118.600 -0.472 0.000 2.330 91 c HA 0.855 5.426 4.570 0.001 0.000 0.344 91 c C 0.097 173.984 174.090 -0.338 0.000 1.273 91 c CA 1.080 57.012 56.329 -0.661 0.000 1.879 91 c CB -0.641 40.920 42.510 -1.580 0.000 2.376 91 c HN 1.002 nan 8.230 nan 0.000 0.534 92 G N 3.750 112.446 108.800 -0.174 0.000 3.069 92 G HA2 0.461 4.422 3.960 0.001 0.000 0.686 92 G HA3 0.461 4.422 3.960 0.001 0.000 0.686 92 G C 0.436 175.301 174.900 -0.058 0.000 1.161 92 G CA 0.180 45.211 45.100 -0.114 0.000 0.804 92 G HN 2.397 nan 8.290 nan 0.000 0.608 93 G N 0.876 109.655 108.800 -0.035 0.000 2.253 93 G HA2 -0.139 3.822 3.960 0.001 0.000 0.209 93 G HA3 -0.139 3.822 3.960 0.001 0.000 0.209 93 G C 0.226 175.125 174.900 -0.002 0.000 0.997 93 G CA 0.727 45.816 45.100 -0.019 0.000 0.640 93 G HN 1.290 nan 8.290 nan 0.000 0.496 94 N N -0.534 118.171 118.700 0.008 0.000 2.592 94 N HA 0.559 5.299 4.740 0.001 0.000 0.292 94 N C -0.021 175.505 175.510 0.027 0.000 1.260 94 N CA -0.191 52.874 53.050 0.024 0.000 0.910 94 N CB 1.680 40.188 38.487 0.035 0.000 1.257 94 N HN 0.310 nan 8.380 nan 0.000 0.569 95 V N 0.698 120.636 119.914 0.039 0.000 2.540 95 V HA 0.292 4.412 4.120 0.001 0.000 0.297 95 V C 1.258 177.368 176.094 0.027 0.000 1.024 95 V CA 1.549 63.864 62.300 0.025 0.000 1.105 95 V CB -0.272 31.561 31.823 0.018 0.000 0.938 95 V HN 0.940 nan 8.190 nan 0.000 0.482 96 G N 4.717 113.528 108.800 0.018 0.000 2.162 96 G HA2 -0.212 3.749 3.960 0.001 0.000 0.260 96 G HA3 -0.212 3.749 3.960 0.001 0.000 0.260 96 G C -0.001 174.915 174.900 0.026 0.000 0.976 96 G CA 0.273 45.387 45.100 0.024 0.000 0.655 96 G HN 0.804 nan 8.290 nan 0.000 0.533 97 D N 1.124 121.533 120.400 0.016 0.000 2.455 97 D HA 0.373 5.013 4.640 0.001 0.000 0.234 97 D C 0.076 176.362 176.300 -0.023 0.000 1.224 97 D CA 0.019 54.020 54.000 0.001 0.000 0.999 97 D CB 0.680 41.473 40.800 -0.012 0.000 1.072 97 D HN 0.298 nan 8.370 nan 0.000 0.514 98 D N 1.797 122.188 120.400 -0.015 0.000 2.631 98 D HA 0.203 4.843 4.640 0.001 0.000 0.227 98 D C -0.593 175.674 176.300 -0.056 0.000 1.146 98 D CA -0.356 53.629 54.000 -0.026 0.000 1.009 98 D CB -0.387 40.411 40.800 -0.003 0.000 1.057 98 D HN 0.388 nan 8.370 nan 0.000 0.509 99 c N 0.734 119.277 118.600 -0.096 0.000 3.167 99 c HA 0.689 5.259 4.570 0.001 0.000 0.348 99 c C -1.313 172.665 174.090 -0.187 0.000 1.394 99 c CA -1.224 55.008 56.329 -0.161 0.000 1.204 99 c CB 1.025 43.390 42.510 -0.241 0.000 1.467 99 c HN 0.391 nan 8.230 nan 0.000 0.446 100 N N -0.288 118.268 118.700 -0.241 0.000 2.976 100 N HA 0.492 5.233 4.740 0.001 0.000 0.220 100 N C -1.710 173.641 175.510 -0.264 0.000 1.428 100 N CA -0.154 52.765 53.050 -0.217 0.000 0.748 100 N CB 1.134 39.536 38.487 -0.142 0.000 1.484 100 N HN 0.915 nan 8.380 nan 0.000 0.578 101 V N 3.574 123.260 119.914 -0.379 0.000 2.327 101 V HA 0.502 4.622 4.120 0.001 0.000 0.272 101 V C -2.141 173.797 176.094 -0.261 0.000 1.019 101 V CA -1.331 60.747 62.300 -0.370 0.000 0.814 101 V CB 1.111 32.551 31.823 -0.639 0.000 1.040 101 V HN 0.408 nan 8.190 nan 0.000 0.440 102 P HA 0.327 nan 4.420 nan 0.000 0.274 102 P C 0.215 177.470 177.300 -0.076 0.000 1.256 102 P CA -0.339 62.720 63.100 -0.068 0.000 0.795 102 P CB 0.711 32.386 31.700 -0.042 0.000 1.038 103 I N -2.548 117.991 120.570 -0.051 0.000 2.945 103 I HA 0.400 4.571 4.170 0.001 0.000 0.292 103 I C -2.286 173.550 176.117 -0.468 0.000 1.093 103 I CA -2.716 58.417 61.300 -0.279 0.000 1.336 103 I CB -0.332 37.479 38.000 -0.315 0.000 1.435 103 I HN 0.107 nan 8.210 nan 0.000 0.593 104 P HA -0.051 nan 4.420 nan 0.000 0.258 104 P C 0.647 177.449 177.300 -0.831 0.000 1.172 104 P CA 0.382 62.970 63.100 -0.853 0.000 0.762 104 P CB 0.585 31.485 31.700 -1.333 0.000 0.764 105 S N 4.058 119.551 115.700 -0.346 0.000 2.419 105 S HA -0.163 4.308 4.470 0.001 0.000 0.233 105 S C 1.618 176.153 174.600 -0.109 0.000 1.016 105 S CA 0.544 58.705 58.200 -0.065 0.000 0.974 105 S CB -1.059 62.172 63.200 0.052 0.000 0.786 105 S HN 0.679 nan 8.310 nan 0.000 0.492 106 W N 1.141 122.385 121.300 -0.092 0.000 2.525 106 W HA 0.140 4.800 4.660 0.001 0.000 0.259 106 W C 1.690 178.130 176.519 -0.131 0.000 1.253 106 W CA 0.392 57.688 57.345 -0.082 0.000 1.262 106 W CB -0.993 28.411 29.460 -0.094 0.000 1.122 106 W HN 0.271 nan 8.180 nan 0.000 0.607 107 V N 1.445 120.729 119.914 -1.051 0.000 2.515 107 V HA -0.235 3.885 4.120 0.001 0.000 0.250 107 V C 1.898 177.677 176.094 -0.526 0.000 1.058 107 V CA 1.913 63.625 62.300 -0.980 0.000 1.064 107 V CB -0.633 30.333 31.823 -1.428 0.000 0.675 107 V HN 0.240 nan 8.190 nan 0.000 0.461 108 W N 0.278 121.451 121.300 -0.211 0.000 2.525 108 W HA -0.046 4.615 4.660 0.001 0.000 0.259 108 W C 2.049 178.552 176.519 -0.027 0.000 1.253 108 W CA 0.935 58.224 57.345 -0.094 0.000 1.262 108 W CB -0.623 28.777 29.460 -0.100 0.000 1.122 108 W HN 0.324 nan 8.180 nan 0.000 0.607 109 N N -0.166 118.630 118.700 0.160 0.000 2.467 109 N HA -0.117 4.623 4.740 0.001 0.000 0.184 109 N C 1.710 177.287 175.510 0.111 0.000 1.106 109 N CA 0.354 53.488 53.050 0.140 0.000 0.892 109 N CB -0.088 38.485 38.487 0.143 0.000 0.969 109 N HN 0.073 nan 8.380 nan 0.000 0.454 110 Q N 0.587 120.441 119.800 0.089 0.000 2.170 110 Q HA 0.019 4.359 4.340 0.001 0.000 0.203 110 Q C 0.177 176.206 176.000 0.048 0.000 0.976 110 Q CA 1.251 57.098 55.803 0.073 0.000 0.858 110 Q CB 0.178 28.947 28.738 0.052 0.000 0.907 110 Q HN 0.248 nan 8.270 nan 0.000 0.433 111 K N 0.027 120.455 120.400 0.048 0.000 2.267 111 K HA 0.284 4.604 4.320 0.001 0.000 0.246 111 K C 0.813 177.447 176.600 0.056 0.000 0.954 111 K CA -0.201 56.101 56.287 0.025 0.000 0.824 111 K CB 1.900 34.383 32.500 -0.029 0.000 1.167 111 K HN -0.028 nan 8.250 nan 0.000 0.431 112 S N -1.067 114.657 115.700 0.040 0.000 2.503 112 S HA -0.013 4.457 4.470 0.001 0.000 0.215 112 S C 0.400 175.034 174.600 0.057 0.000 1.003 112 S CA -0.027 58.206 58.200 0.055 0.000 0.910 112 S CB -0.187 63.041 63.200 0.047 0.000 0.790 112 S HN 0.658 nan 8.310 nan 0.000 0.514 113 D N 1.791 122.206 120.400 0.026 0.000 2.440 113 D HA 0.278 4.918 4.640 0.001 0.000 0.258 113 D C -0.416 175.868 176.300 -0.025 0.000 1.092 113 D CA -0.765 53.245 54.000 0.016 0.000 1.016 113 D CB 0.266 41.069 40.800 0.006 0.000 1.141 113 D HN 0.107 nan 8.370 nan 0.000 0.552 114 D N -1.469 118.888 120.400 -0.072 0.000 2.519 114 D HA -0.024 4.617 4.640 0.001 0.000 0.238 114 D C 0.936 176.928 176.300 -0.512 0.000 1.192 114 D CA -0.196 53.591 54.000 -0.355 0.000 0.835 114 D CB -0.521 40.085 40.800 -0.323 0.000 0.975 114 D HN 0.247 nan 8.370 nan 0.000 0.490 115 S N -0.317 115.106 115.700 -0.461 0.000 2.428 115 S HA -0.070 4.401 4.470 0.001 0.000 0.230 115 S C 1.826 176.139 174.600 -0.479 0.000 1.014 115 S CA 0.137 57.874 58.200 -0.772 0.000 0.957 115 S CB -0.541 61.744 63.200 -1.525 0.000 0.784 115 S HN 0.348 nan 8.310 nan 0.000 0.499 116 L N 0.117 121.177 121.223 -0.273 0.000 2.240 116 L HA 0.185 4.525 4.340 0.001 0.000 0.211 116 L C 1.135 178.051 176.870 0.078 0.000 1.106 116 L CA 0.301 55.115 54.840 -0.043 0.000 0.793 116 L CB -0.449 41.715 42.059 0.175 0.000 0.927 116 L HN 0.525 nan 8.230 nan 0.000 0.446 117 Y N -2.820 117.488 120.300 0.013 0.000 2.654 117 Y HA 0.660 5.210 4.550 0.001 0.000 0.327 117 Y C -0.458 175.332 175.900 -0.184 0.000 1.122 117 Y CA -2.107 55.946 58.100 -0.080 0.000 1.227 117 Y CB 0.254 38.699 38.460 -0.025 0.000 1.370 117 Y HN -0.302 nan 8.280 nan 0.000 0.528 118 F N 0.521 120.686 119.950 0.358 0.000 2.432 118 F HA 0.596 5.123 4.527 0.001 0.000 0.329 118 F C 0.030 176.021 175.800 0.319 0.000 1.076 118 F CA -0.888 57.278 58.000 0.277 0.000 1.018 118 F CB 1.872 41.024 39.000 0.253 0.000 1.201 118 F HN 0.354 nan 8.300 nan 0.000 0.489 119 K N 1.431 122.123 120.400 0.487 0.000 2.541 119 K HA 0.397 4.717 4.320 0.001 0.000 0.250 119 K C -0.552 176.297 176.600 0.415 0.000 0.950 119 K CA -0.514 56.009 56.287 0.393 0.000 0.805 119 K CB 1.594 34.304 32.500 0.350 0.000 1.166 119 K HN 0.823 nan 8.250 nan 0.000 0.430 120 S N 2.156 118.026 115.700 0.284 0.000 2.641 120 S HA 0.109 4.579 4.470 0.001 0.000 0.261 120 S C 0.987 175.564 174.600 -0.038 0.000 1.257 120 S CA -0.231 58.099 58.200 0.216 0.000 0.983 120 S CB 0.885 64.148 63.200 0.105 0.000 0.990 120 S HN 0.711 nan 8.310 nan 0.000 0.572 121 E N 0.470 120.483 120.200 -0.311 0.000 2.085 121 E HA -0.134 4.216 4.350 0.001 0.000 0.194 121 E C 1.663 178.011 176.600 -0.421 0.000 0.994 121 E CA 1.718 57.626 56.400 -0.820 0.000 0.801 121 E CB -0.551 28.896 29.700 -0.421 0.000 0.743 121 E HN 0.916 nan 8.360 nan 0.000 0.453 122 T N -2.722 111.724 114.554 -0.181 0.000 3.188 122 T HA 0.328 4.678 4.350 0.001 0.000 0.250 122 T C 1.280 175.956 174.700 -0.040 0.000 1.077 122 T CA 0.202 62.245 62.100 -0.094 0.000 0.967 122 T CB 0.546 69.385 68.868 -0.050 0.000 1.006 122 T HN 0.299 nan 8.240 nan 0.000 0.552 123 G N 1.126 109.914 108.800 -0.019 0.000 2.136 123 G HA2 -0.247 3.713 3.960 0.001 0.000 0.242 123 G HA3 -0.247 3.713 3.960 0.001 0.000 0.242 123 G C 0.090 175.032 174.900 0.070 0.000 0.989 123 G CA 0.019 45.149 45.100 0.050 0.000 0.682 123 G HN 0.659 nan 8.290 nan 0.000 0.522 124 T N 1.147 115.741 114.554 0.066 0.000 2.752 124 T HA 0.446 4.797 4.350 0.001 0.000 0.295 124 T C 0.711 175.479 174.700 0.114 0.000 0.923 124 T CA -0.172 61.968 62.100 0.066 0.000 1.112 124 T CB 2.013 70.911 68.868 0.050 0.000 0.884 124 T HN 0.360 nan 8.240 nan 0.000 0.525 125 V N 5.474 125.439 119.914 0.086 0.000 2.530 125 V HA 0.263 4.384 4.120 0.001 0.000 0.282 125 V C 0.586 176.728 176.094 0.081 0.000 1.048 125 V CA -0.667 61.700 62.300 0.111 0.000 0.997 125 V CB 0.972 32.772 31.823 -0.038 0.000 0.987 125 V HN 0.795 nan 8.190 nan 0.000 0.477 126 N N 4.228 123.052 118.700 0.208 0.000 2.314 126 N HA 0.431 5.171 4.740 0.001 0.000 0.294 126 N C -0.499 175.162 175.510 0.251 0.000 1.029 126 N CA -0.583 52.592 53.050 0.207 0.000 0.845 126 N CB 1.916 40.563 38.487 0.265 0.000 1.321 126 N HN 0.636 nan 8.380 nan 0.000 0.481 127 K N 2.115 122.576 120.400 0.101 0.000 2.860 127 K HA 0.093 4.413 4.320 0.001 0.000 0.204 127 K C 0.259 177.022 176.600 0.271 0.000 1.127 127 K CA -0.029 56.290 56.287 0.053 0.000 1.050 127 K CB 0.672 32.817 32.500 -0.591 0.000 0.745 127 K HN 0.631 nan 8.250 nan 0.000 0.459 128 E N 0.322 120.697 120.200 0.292 0.000 2.489 128 E HA 0.010 4.361 4.350 0.001 0.000 0.193 128 E C 0.243 177.064 176.600 0.367 0.000 1.057 128 E CA 0.307 56.869 56.400 0.270 0.000 0.866 128 E CB 0.511 30.313 29.700 0.171 0.000 0.916 128 E HN -0.039 nan 8.360 nan 0.000 0.500 129 T N -0.298 114.540 114.554 0.474 0.000 2.831 129 T HA 0.272 4.622 4.350 0.001 0.000 0.333 129 T C -1.512 173.448 174.700 0.435 0.000 1.684 129 T CA -0.784 61.591 62.100 0.458 0.000 1.049 129 T CB 0.803 69.929 68.868 0.430 0.000 1.518 129 T HN 0.148 nan 8.240 nan 0.000 0.491 130 L N 3.447 124.842 121.223 0.287 0.000 2.416 130 L HA 0.375 4.716 4.340 0.001 0.000 0.272 130 L C 1.020 177.834 176.870 -0.094 0.000 1.161 130 L CA -0.708 54.180 54.840 0.080 0.000 0.845 130 L CB 0.456 42.545 42.059 0.050 0.000 1.119 130 L HN 0.610 nan 8.230 nan 0.000 0.464 131 N N 4.455 122.920 118.700 -0.391 0.000 2.452 131 N HA 0.051 4.791 4.740 0.001 0.000 0.266 131 N C -1.815 173.519 175.510 -0.294 0.000 1.209 131 N CA -1.365 51.290 53.050 -0.658 0.000 0.929 131 N CB 1.461 39.528 38.487 -0.700 0.000 1.063 131 N HN 0.275 nan 8.380 nan 0.000 0.472 132 P HA -0.123 nan 4.420 nan 0.000 0.219 132 P C 1.410 178.637 177.300 -0.121 0.000 1.144 132 P CA 0.911 63.800 63.100 -0.351 0.000 0.806 132 P CB 0.301 31.675 31.700 -0.544 0.000 0.771 133 L N -1.291 119.910 121.223 -0.036 0.000 2.083 133 L HA -0.101 4.240 4.340 0.001 0.000 0.209 133 L C 1.550 178.541 176.870 0.201 0.000 1.083 133 L CA 0.825 55.758 54.840 0.154 0.000 0.752 133 L CB -0.832 41.443 42.059 0.360 0.000 0.899 133 L HN -0.092 nan 8.230 nan 0.000 0.433 134 A N -0.285 122.550 122.820 0.024 0.000 3.077 134 A HA 0.153 4.473 4.320 0.001 0.000 0.255 134 A C 1.685 179.236 177.584 -0.055 0.000 1.728 134 A CA 0.370 52.368 52.037 -0.065 0.000 1.383 134 A CB -0.465 18.419 19.000 -0.194 0.000 1.097 134 A HN 0.434 nan 8.150 nan 0.000 0.634 135 S N 0.859 116.562 115.700 0.005 0.000 2.419 135 S HA -0.212 4.258 4.470 0.001 0.000 0.233 135 S C 1.478 176.050 174.600 -0.048 0.000 1.016 135 S CA 1.213 59.398 58.200 -0.025 0.000 0.974 135 S CB -0.323 62.888 63.200 0.017 0.000 0.786 135 S HN 0.769 nan 8.310 nan 0.000 0.492 136 D N 2.060 122.450 120.400 -0.017 0.000 2.117 136 D HA -0.096 4.545 4.640 0.001 0.000 0.197 136 D C 1.950 178.228 176.300 -0.037 0.000 0.987 136 D CA 1.129 55.120 54.000 -0.015 0.000 0.829 136 D CB -0.821 39.986 40.800 0.011 0.000 0.961 136 D HN 0.440 nan 8.370 nan 0.000 0.460 137 V N 1.076 120.956 119.914 -0.057 0.000 2.407 137 V HA -0.147 3.973 4.120 0.001 0.000 0.245 137 V C 2.717 178.754 176.094 -0.094 0.000 1.041 137 V CA 0.713 62.983 62.300 -0.049 0.000 1.040 137 V CB -0.268 31.517 31.823 -0.063 0.000 0.671 137 V HN 0.153 nan 8.190 nan 0.000 0.455 138 I N 0.260 120.706 120.570 -0.207 0.000 2.163 138 I HA -0.252 3.918 4.170 0.001 0.000 0.243 138 I C 2.628 178.504 176.117 -0.400 0.000 1.085 138 I CA 1.836 62.840 61.300 -0.493 0.000 1.347 138 I CB -1.053 36.632 38.000 -0.526 0.000 1.044 138 I HN 0.320 nan 8.210 nan 0.000 0.408 139 R N 1.154 121.522 120.500 -0.220 0.000 2.083 139 R HA -0.231 4.110 4.340 0.001 0.000 0.237 139 R C 2.420 178.670 176.300 -0.082 0.000 1.137 139 R CA 2.007 58.023 56.100 -0.140 0.000 0.951 139 R CB -0.161 30.092 30.300 -0.078 0.000 0.851 139 R HN 0.262 nan 8.270 nan 0.000 0.434 140 K N 0.077 120.456 120.400 -0.036 0.000 1.985 140 K HA -0.170 4.150 4.320 0.001 0.000 0.210 140 K C 1.815 178.451 176.600 0.061 0.000 1.047 140 K CA 1.750 58.050 56.287 0.023 0.000 0.932 140 K CB 0.007 32.538 32.500 0.052 0.000 0.716 140 K HN 0.126 nan 8.250 nan 0.000 0.439 141 E N -0.020 120.235 120.200 0.092 0.000 2.047 141 E HA -0.176 4.175 4.350 0.001 0.000 0.191 141 E C 2.173 178.790 176.600 0.029 0.000 0.987 141 E CA 1.242 57.748 56.400 0.176 0.000 0.799 141 E CB -0.404 29.486 29.700 0.318 0.000 0.752 141 E HN 0.429 nan 8.360 nan 0.000 0.449 142 Y N 0.819 120.862 120.300 -0.428 0.000 2.263 142 Y HA 0.015 4.565 4.550 0.001 0.000 0.292 142 Y C 2.556 177.988 175.900 -0.779 0.000 1.130 142 Y CA 0.752 58.353 58.100 -0.832 0.000 1.179 142 Y CB -1.170 36.735 38.460 -0.925 0.000 0.998 142 Y HN 0.077 nan 8.280 nan 0.000 0.532 143 G N -0.175 108.489 108.800 -0.228 0.000 2.421 143 G HA2 -0.236 3.724 3.960 0.001 0.000 0.216 143 G HA3 -0.236 3.724 3.960 0.001 0.000 0.216 143 G C 1.567 176.438 174.900 -0.048 0.000 1.171 143 G CA 0.978 46.003 45.100 -0.125 0.000 0.775 143 G HN 0.398 nan 8.290 nan 0.000 0.543 144 E N -0.363 119.853 120.200 0.026 0.000 2.051 144 E HA -0.113 4.237 4.350 0.001 0.000 0.192 144 E C 2.406 179.109 176.600 0.171 0.000 0.991 144 E CA 0.895 57.386 56.400 0.152 0.000 0.799 144 E CB -0.186 29.675 29.700 0.267 0.000 0.748 144 E HN 0.332 nan 8.360 nan 0.000 0.449 145 L N 0.210 121.503 121.223 0.116 0.000 2.056 145 L HA -0.156 4.184 4.340 0.001 0.000 0.207 145 L C 1.994 178.958 176.870 0.157 0.000 1.078 145 L CA 1.624 56.536 54.840 0.121 0.000 0.749 145 L CB -0.479 41.523 42.059 -0.094 0.000 0.901 145 L HN 0.220 nan 8.230 nan 0.000 0.433 146 Y N -0.970 119.285 120.300 -0.074 0.000 2.181 146 Y HA -0.255 4.296 4.550 0.001 0.000 0.288 146 Y C 2.420 178.182 175.900 -0.230 0.000 1.146 146 Y CA 1.047 59.068 58.100 -0.131 0.000 1.164 146 Y CB -0.441 37.845 38.460 -0.289 0.000 0.982 146 Y HN 0.223 nan 8.280 nan 0.000 0.515 147 T N -0.050 114.489 114.554 -0.025 0.000 2.777 147 T HA -0.148 4.203 4.350 0.001 0.000 0.266 147 T C 2.109 176.758 174.700 -0.085 0.000 1.040 147 T CA 1.023 63.075 62.100 -0.080 0.000 1.141 147 T CB -0.419 68.423 68.868 -0.042 0.000 0.868 147 T HN 0.429 nan 8.240 nan 0.000 0.444 148 A N 1.085 123.822 122.820 -0.138 0.000 1.877 148 A HA -0.012 4.309 4.320 0.001 0.000 0.216 148 A C 2.013 179.261 177.584 -0.560 0.000 1.186 148 A CA 1.274 53.100 52.037 -0.352 0.000 0.620 148 A CB -1.003 17.502 19.000 -0.825 0.000 0.822 148 A HN 0.476 nan 8.150 nan 0.000 0.443 149 F N 1.026 120.629 119.950 -0.578 0.000 2.134 149 F HA -0.084 4.443 4.527 0.001 0.000 0.299 149 F C 2.499 178.140 175.800 -0.265 0.000 1.097 149 F CA 1.131 58.734 58.000 -0.662 0.000 1.264 149 F CB -0.355 38.567 39.000 -0.130 0.000 1.001 149 F HN 0.255 nan 8.300 nan 0.000 0.479 150 A N 0.470 123.382 122.820 0.153 0.000 1.883 150 A HA -0.121 4.200 4.320 0.001 0.000 0.217 150 A C 2.439 180.082 177.584 0.099 0.000 1.186 150 A CA 1.998 54.247 52.037 0.354 0.000 0.624 150 A CB -1.620 17.590 19.000 0.351 0.000 0.822 150 A HN 0.505 nan 8.150 nan 0.000 0.444 151 A N -0.250 122.518 122.820 -0.087 0.000 1.902 151 A HA 0.140 4.460 4.320 0.001 0.000 0.217 151 A C 2.499 179.969 177.584 -0.190 0.000 1.181 151 A CA 2.224 54.184 52.037 -0.129 0.000 0.623 151 A CB -1.021 17.903 19.000 -0.126 0.000 0.818 151 A HN 1.124 nan 8.150 nan 0.000 0.443 152 A N -1.444 121.157 122.820 -0.366 0.000 1.969 152 A HA -0.006 4.314 4.320 0.001 0.000 0.218 152 A C 1.954 179.392 177.584 -0.243 0.000 1.169 152 A CA 1.723 53.545 52.037 -0.358 0.000 0.635 152 A CB -0.327 18.270 19.000 -0.672 0.000 0.810 152 A HN 0.416 nan 8.150 nan 0.000 0.445 153 M N -0.858 118.557 119.600 -0.307 0.000 2.502 153 M HA 0.114 4.594 4.480 0.001 0.000 0.243 153 M C 1.621 178.002 176.300 0.134 0.000 1.130 153 M CA 0.596 55.849 55.300 -0.078 0.000 1.055 153 M CB -0.814 31.552 32.600 -0.391 0.000 1.457 153 M HN 0.541 nan 8.290 nan 0.000 0.488 154 K N 1.585 121.979 120.400 -0.009 0.000 2.059 154 K HA -0.183 4.137 4.320 0.001 0.000 0.212 154 K C -1.005 175.462 176.600 -0.223 0.000 1.050 154 K CA 1.840 58.018 56.287 -0.182 0.000 0.927 154 K CB -0.782 31.596 32.500 -0.203 0.000 0.714 154 K HN 0.135 nan 8.250 nan 0.000 0.447 155 P HA -0.121 nan 4.420 nan 0.000 0.222 155 P C -0.108 176.823 177.300 -0.614 0.000 1.147 155 P CA 1.164 63.941 63.100 -0.540 0.000 0.790 155 P CB 0.082 31.295 31.700 -0.811 0.000 0.780 156 Y N -0.718 119.556 120.300 -0.044 0.000 2.607 156 Y HA 0.190 4.740 4.550 0.001 0.000 0.266 156 Y C 1.859 177.786 175.900 0.045 0.000 1.178 156 Y CA -0.562 57.531 58.100 -0.012 0.000 1.226 156 Y CB -0.598 37.850 38.460 -0.020 0.000 1.144 156 Y HN -0.023 nan 8.280 nan 0.000 0.528 157 K N -0.085 120.391 120.400 0.127 0.000 2.286 157 K HA -0.218 4.102 4.320 0.001 0.000 0.203 157 K C 0.505 177.187 176.600 0.136 0.000 1.045 157 K CA 2.094 58.489 56.287 0.180 0.000 0.935 157 K CB -0.175 32.272 32.500 -0.087 0.000 0.737 157 K HN 0.321 nan 8.250 nan 0.000 0.460 158 D N 1.443 121.888 120.400 0.076 0.000 2.224 158 D HA -0.091 4.550 4.640 0.001 0.000 0.205 158 D C 1.775 178.114 176.300 0.065 0.000 0.965 158 D CA 1.663 55.696 54.000 0.056 0.000 0.852 158 D CB 0.268 41.083 40.800 0.025 0.000 0.947 158 D HN 0.374 nan 8.370 nan 0.000 0.494 159 V N -1.206 118.763 119.914 0.091 0.000 3.542 159 V HA 0.281 4.402 4.120 0.001 0.000 0.296 159 V C 0.642 176.772 176.094 0.061 0.000 1.364 159 V CA -0.287 62.051 62.300 0.063 0.000 1.118 159 V CB -0.374 31.494 31.823 0.075 0.000 0.972 159 V HN -0.071 nan 8.190 nan 0.000 0.430 160 I N 1.634 122.255 120.570 0.086 0.000 2.307 160 I HA 0.563 4.733 4.170 0.001 0.000 0.289 160 I C 1.344 177.479 176.117 0.030 0.000 1.021 160 I CA 0.008 61.337 61.300 0.047 0.000 1.224 160 I CB 1.587 39.617 38.000 0.051 0.000 1.376 160 I HN 0.190 nan 8.210 nan 0.000 0.470 161 A N 6.375 129.193 122.820 -0.004 0.000 2.030 161 A HA 0.129 4.449 4.320 0.001 0.000 0.215 161 A C 0.850 178.410 177.584 -0.038 0.000 1.164 161 A CA 0.882 52.941 52.037 0.036 0.000 0.697 161 A CB 0.305 19.382 19.000 0.128 0.000 0.827 161 A HN 0.710 nan 8.150 nan 0.000 0.457 162 K N -1.297 119.013 120.400 -0.151 0.000 2.642 162 K HA 0.587 4.907 4.320 0.001 0.000 0.290 162 K C -2.265 174.120 176.600 -0.358 0.000 1.006 162 K CA -0.692 55.441 56.287 -0.256 0.000 0.869 162 K CB 0.922 33.230 32.500 -0.320 0.000 1.499 162 K HN 0.105 nan 8.250 nan 0.000 0.403 163 I N 2.505 122.805 120.570 -0.450 0.000 2.466 163 I HA 0.336 4.506 4.170 0.001 0.000 0.289 163 I C -1.227 174.610 176.117 -0.467 0.000 1.026 163 I CA -0.837 60.161 61.300 -0.504 0.000 1.078 163 I CB 1.701 39.245 38.000 -0.760 0.000 1.249 163 I HN 0.530 nan 8.210 nan 0.000 0.429 164 Y N 5.726 125.836 120.300 -0.316 0.000 2.361 164 Y HA 0.568 5.119 4.550 0.001 0.000 0.332 164 Y C -0.022 175.723 175.900 -0.259 0.000 1.101 164 Y CA -0.619 57.343 58.100 -0.231 0.000 1.137 164 Y CB 1.591 39.942 38.460 -0.181 0.000 1.207 164 Y HN 0.290 nan 8.280 nan 0.000 0.463 165 L N 1.722 122.960 121.223 0.024 0.000 2.352 165 L HA 0.514 4.854 4.340 0.001 0.000 0.269 165 L C -0.062 176.852 176.870 0.074 0.000 1.034 165 L CA -0.935 53.888 54.840 -0.028 0.000 0.806 165 L CB 1.671 43.716 42.059 -0.023 0.000 1.244 165 L HN 0.455 nan 8.230 nan 0.000 0.447 166 S N -0.241 115.521 115.700 0.104 0.000 2.438 166 S HA 0.415 4.885 4.470 0.001 0.000 0.316 166 S C 0.747 175.493 174.600 0.243 0.000 1.084 166 S CA -0.448 57.856 58.200 0.174 0.000 1.107 166 S CB 1.112 64.484 63.200 0.288 0.000 0.981 166 S HN 0.786 nan 8.310 nan 0.000 0.466 167 G N 2.802 111.731 108.800 0.216 0.000 2.985 167 G HA2 0.517 4.477 3.960 0.001 0.000 0.209 167 G HA3 0.517 4.477 3.960 0.001 0.000 0.209 167 G C 0.727 175.780 174.900 0.254 0.000 1.165 167 G CA 0.267 45.541 45.100 0.290 0.000 0.776 167 G HN 1.210 nan 8.290 nan 0.000 0.541 168 G N -0.754 108.157 108.800 0.186 0.000 2.441 168 G HA2 0.292 4.253 3.960 0.001 0.000 0.222 168 G HA3 0.292 4.253 3.960 0.001 0.000 0.222 168 G C -3.200 171.734 174.900 0.056 0.000 1.254 168 G CA -0.766 44.409 45.100 0.125 0.000 0.959 168 G HN -0.036 nan 8.290 nan 0.000 0.474 169 P HA 0.361 nan 4.420 nan 0.000 0.262 169 P C 0.635 177.829 177.300 -0.176 0.000 1.182 169 P CA 2.010 65.073 63.100 -0.062 0.000 0.761 169 P CB 1.020 32.629 31.700 -0.151 0.000 0.795 170 A N 3.880 126.542 122.820 -0.264 0.000 2.816 170 A HA -0.103 4.218 4.320 0.001 0.000 0.270 170 A C 1.513 178.723 177.584 -0.624 0.000 1.413 170 A CA 1.446 53.265 52.037 -0.363 0.000 0.866 170 A CB -2.418 16.522 19.000 -0.098 0.000 1.032 170 A HN 1.078 nan 8.150 nan 0.000 0.642 171 G N -2.205 106.030 108.800 -0.942 0.000 2.148 171 G HA2 -0.198 3.762 3.960 0.001 0.000 0.254 171 G HA3 -0.198 3.762 3.960 0.001 0.000 0.254 171 G C -0.256 174.578 174.900 -0.110 0.000 0.981 171 G CA 0.953 45.799 45.100 -0.424 0.000 0.670 171 G HN 1.268 nan 8.290 nan 0.000 0.528 172 E N -0.415 119.746 120.200 -0.064 0.000 2.202 172 E HA 0.523 4.873 4.350 0.001 0.000 0.272 172 E C 0.111 176.785 176.600 0.123 0.000 0.951 172 E CA -1.045 55.398 56.400 0.072 0.000 0.813 172 E CB 1.887 31.645 29.700 0.097 0.000 1.151 172 E HN 0.075 nan 8.360 nan 0.000 0.398 173 L N 5.305 126.668 121.223 0.233 0.000 2.462 173 L HA 0.245 4.585 4.340 0.001 0.000 0.283 173 L C -0.366 176.627 176.870 0.205 0.000 1.166 173 L CA 0.812 55.794 54.840 0.236 0.000 0.964 173 L CB -1.320 40.950 42.059 0.352 0.000 1.294 173 L HN 0.712 nan 8.230 nan 0.000 0.449 174 R N 2.688 123.166 120.500 -0.036 0.000 2.835 174 R HA 0.370 4.710 4.340 0.001 0.000 0.271 174 R C -1.756 174.298 176.300 -0.410 0.000 1.013 174 R CA -0.974 54.988 56.100 -0.230 0.000 0.876 174 R CB 0.767 30.946 30.300 -0.201 0.000 1.348 174 R HN 0.120 nan 8.270 nan 0.000 0.453 175 Y N 0.205 120.284 120.300 -0.368 0.000 2.453 175 Y HA 0.442 4.992 4.550 0.001 0.000 0.326 175 Y C -1.734 173.874 175.900 -0.486 0.000 1.186 175 Y CA -2.268 55.539 58.100 -0.490 0.000 1.200 175 Y CB 1.693 39.918 38.460 -0.392 0.000 1.247 175 Y HN 0.389 nan 8.280 nan 0.000 0.482 176 P HA 0.042 nan 4.420 nan 0.000 0.220 176 P C 0.045 177.206 177.300 -0.231 0.000 1.806 176 P CA 0.085 62.954 63.100 -0.385 0.000 0.976 176 P CB -0.041 31.428 31.700 -0.385 0.000 1.952 177 S N 0.035 115.640 115.700 -0.159 0.000 2.496 177 S HA -0.068 4.402 4.470 0.001 0.000 0.224 177 S C 0.656 175.346 174.600 0.150 0.000 0.996 177 S CA -0.013 58.193 58.200 0.010 0.000 0.927 177 S CB -0.996 62.230 63.200 0.043 0.000 0.774 177 S HN 0.406 nan 8.310 nan 0.000 0.524 178 Y N 1.875 122.222 120.300 0.079 0.000 2.686 178 Y HA 0.740 5.290 4.550 0.001 0.000 0.331 178 Y C -0.279 175.672 175.900 0.084 0.000 0.996 178 Y CA -0.983 57.201 58.100 0.139 0.000 1.293 178 Y CB 0.255 38.915 38.460 0.333 0.000 1.092 178 Y HN 0.116 nan 8.280 nan 0.000 0.524 179 T N -2.121 112.507 114.554 0.124 0.000 2.906 179 T HA 0.301 4.651 4.350 0.001 0.000 0.295 179 T C 0.907 175.641 174.700 0.058 0.000 1.061 179 T CA -0.146 61.989 62.100 0.058 0.000 1.000 179 T CB 1.677 70.549 68.868 0.007 0.000 1.103 179 T HN 0.628 nan 8.240 nan 0.000 0.486 180 T N -0.185 114.392 114.554 0.038 0.000 2.746 180 T HA -0.158 4.192 4.350 0.001 0.000 0.267 180 T C 2.204 176.913 174.700 0.015 0.000 1.039 180 T CA 1.703 63.817 62.100 0.023 0.000 1.142 180 T CB -1.162 67.713 68.868 0.011 0.000 0.866 180 T HN 0.828 nan 8.240 nan 0.000 0.444 181 S N 1.754 117.460 115.700 0.010 0.000 2.383 181 S HA -0.174 4.296 4.470 0.001 0.000 0.229 181 S C 1.851 176.458 174.600 0.011 0.000 1.030 181 S CA 1.445 59.648 58.200 0.005 0.000 1.002 181 S CB -0.796 62.403 63.200 -0.002 0.000 0.829 181 S HN 0.518 nan 8.310 nan 0.000 0.467 182 D N 1.472 121.885 120.400 0.022 0.000 2.347 182 D HA 0.167 4.807 4.640 0.001 0.000 0.213 182 D C 1.315 177.632 176.300 0.027 0.000 0.985 182 D CA 0.787 54.803 54.000 0.027 0.000 0.879 182 D CB -0.489 40.335 40.800 0.039 0.000 0.919 182 D HN 0.595 nan 8.370 nan 0.000 0.526 183 G N 0.358 109.174 108.800 0.027 0.000 2.198 183 G HA2 -0.261 3.699 3.960 0.001 0.000 0.257 183 G HA3 -0.261 3.699 3.960 0.001 0.000 0.257 183 G C 0.704 175.627 174.900 0.038 0.000 1.042 183 G CA 0.891 46.005 45.100 0.023 0.000 0.791 183 G HN 0.452 nan 8.290 nan 0.000 0.502 184 T N -2.390 112.204 114.554 0.067 0.000 3.252 184 T HA 0.583 4.934 4.350 0.001 0.000 0.286 184 T C 1.275 176.073 174.700 0.164 0.000 1.013 184 T CA 0.677 62.844 62.100 0.112 0.000 0.914 184 T CB 1.055 70.003 68.868 0.132 0.000 1.131 184 T HN 1.328 nan 8.240 nan 0.000 0.529 185 G N 0.949 109.804 108.800 0.093 0.000 2.636 185 G HA2 0.364 4.325 3.960 0.001 0.000 0.246 185 G HA3 0.364 4.325 3.960 0.001 0.000 0.246 185 G C -0.418 174.418 174.900 -0.106 0.000 1.216 185 G CA -0.785 44.350 45.100 0.059 0.000 0.854 185 G HN 0.538 nan 8.290 nan 0.000 0.572 186 Y N 1.852 121.841 120.300 -0.519 0.000 2.702 186 Y HA 0.253 4.804 4.550 0.001 0.000 0.336 186 Y C -1.059 174.531 175.900 -0.517 0.000 1.235 186 Y CA -1.033 56.449 58.100 -1.029 0.000 1.492 186 Y CB 1.085 38.735 38.460 -1.351 0.000 1.308 186 Y HN 0.330 nan 8.280 nan 0.000 0.589 187 P HA 0.169 nan 4.420 nan 0.000 0.254 187 P C -0.695 176.400 177.300 -0.341 0.000 1.620 187 P CA -0.084 62.213 63.100 -1.338 0.000 1.050 187 P CB 0.150 31.045 31.700 -1.342 0.000 1.539 188 S N 1.210 116.796 115.700 -0.189 0.000 2.596 188 S HA 0.214 4.684 4.470 0.001 0.000 0.260 188 S C 0.741 175.483 174.600 0.236 0.000 1.336 188 S CA -0.538 57.684 58.200 0.037 0.000 0.993 188 S CB 0.427 63.636 63.200 0.015 0.000 0.923 188 S HN 0.351 nan 8.310 nan 0.000 0.567 189 R N 0.171 120.759 120.500 0.146 0.000 2.641 189 R HA 0.557 4.898 4.340 0.001 0.000 0.269 189 R C 0.494 176.855 176.300 0.103 0.000 1.074 189 R CA -0.461 55.705 56.100 0.109 0.000 1.133 189 R CB -0.079 30.250 30.300 0.047 0.000 1.029 189 R HN 0.582 nan 8.270 nan 0.000 0.488 190 G N 1.252 110.073 108.800 0.036 0.000 2.528 190 G HA2 0.300 4.261 3.960 0.001 0.000 0.289 190 G HA3 0.300 4.261 3.960 0.001 0.000 0.289 190 G C -0.906 173.933 174.900 -0.102 0.000 1.192 190 G CA -0.964 44.151 45.100 0.026 0.000 0.921 190 G HN 0.515 nan 8.290 nan 0.000 0.512 191 K N -0.450 119.905 120.400 -0.074 0.000 2.203 191 K HA 0.386 4.707 4.320 0.001 0.000 0.251 191 K C -0.941 175.594 176.600 -0.108 0.000 0.944 191 K CA -0.472 55.767 56.287 -0.080 0.000 0.829 191 K CB 1.820 34.329 32.500 0.016 0.000 1.125 191 K HN 0.350 nan 8.250 nan 0.000 0.430 192 F N 1.561 121.566 119.950 0.091 0.000 2.471 192 F HA 0.041 4.569 4.527 0.001 0.000 0.353 192 F C 1.241 177.218 175.800 0.296 0.000 1.113 192 F CA 0.074 58.136 58.000 0.102 0.000 1.262 192 F CB 0.705 39.695 39.000 -0.018 0.000 1.146 192 F HN 0.196 nan 8.300 nan 0.000 0.578 193 Q N 3.136 123.173 119.800 0.395 0.000 2.647 193 Q HA 0.409 4.749 4.340 0.001 0.000 0.400 193 Q C -0.282 175.951 176.000 0.388 0.000 0.959 193 Q CA -0.135 55.895 55.803 0.378 0.000 1.079 193 Q CB 1.229 30.104 28.738 0.228 0.000 1.351 193 Q HN 0.691 nan 8.270 nan 0.000 0.411 194 A N 0.284 123.248 122.820 0.241 0.000 2.806 194 A HA 0.359 4.680 4.320 0.001 0.000 0.266 194 A C -0.439 176.978 177.584 -0.279 0.000 0.926 194 A CA -0.284 51.806 52.037 0.089 0.000 1.068 194 A CB 0.052 19.186 19.000 0.225 0.000 1.189 194 A HN 0.319 nan 8.150 nan 0.000 0.481 195 Y N 0.741 121.173 120.300 0.221 0.000 2.607 195 Y HA 0.169 4.720 4.550 0.001 0.000 0.266 195 Y C 1.352 177.342 175.900 0.149 0.000 1.178 195 Y CA 0.190 58.383 58.100 0.155 0.000 1.226 195 Y CB 0.157 38.689 38.460 0.120 0.000 1.144 195 Y HN 0.386 nan 8.280 nan 0.000 0.528 196 T N -2.847 111.839 114.554 0.220 0.000 2.904 196 T HA 0.108 4.458 4.350 0.001 0.000 0.290 196 T C 1.152 175.944 174.700 0.153 0.000 1.018 196 T CA -0.643 61.552 62.100 0.157 0.000 1.075 196 T CB 1.461 70.366 68.868 0.061 0.000 0.986 196 T HN 0.072 nan 8.240 nan 0.000 0.523 197 E N 0.374 120.658 120.200 0.140 0.000 2.118 197 E HA -0.098 4.253 4.350 0.001 0.000 0.195 197 E C 1.429 178.119 176.600 0.150 0.000 0.992 197 E CA 0.930 57.409 56.400 0.132 0.000 0.804 197 E CB -0.436 29.338 29.700 0.123 0.000 0.741 197 E HN 0.786 nan 8.360 nan 0.000 0.458 198 F N 1.381 121.349 119.950 0.030 0.000 2.134 198 F HA -0.145 4.382 4.527 0.001 0.000 0.299 198 F C 2.264 178.126 175.800 0.103 0.000 1.097 198 F CA 1.406 59.432 58.000 0.043 0.000 1.264 198 F CB -0.354 38.643 39.000 -0.005 0.000 1.001 198 F HN -0.005 nan 8.300 nan 0.000 0.479 199 A N 0.161 123.088 122.820 0.180 0.000 1.902 199 A HA -0.199 4.121 4.320 0.001 0.000 0.217 199 A C 2.241 179.889 177.584 0.106 0.000 1.181 199 A CA 1.835 54.003 52.037 0.219 0.000 0.623 199 A CB -0.647 18.529 19.000 0.294 0.000 0.818 199 A HN 0.445 nan 8.150 nan 0.000 0.443 200 K N -0.097 120.332 120.400 0.048 0.000 2.026 200 K HA -0.095 4.225 4.320 0.001 0.000 0.208 200 K C 2.360 178.953 176.600 -0.012 0.000 1.048 200 K CA 1.635 57.933 56.287 0.017 0.000 0.929 200 K CB -0.280 32.247 32.500 0.045 0.000 0.713 200 K HN 0.403 nan 8.250 nan 0.000 0.439 201 S N 1.022 116.694 115.700 -0.047 0.000 2.382 201 S HA -0.098 4.373 4.470 0.001 0.000 0.228 201 S C 1.736 176.261 174.600 -0.126 0.000 1.027 201 S CA 1.122 59.272 58.200 -0.084 0.000 0.991 201 S CB -0.055 63.088 63.200 -0.096 0.000 0.823 201 S HN 0.206 nan 8.310 nan 0.000 0.469 202 K N 0.719 121.016 120.400 -0.172 0.000 2.057 202 K HA -0.025 4.296 4.320 0.001 0.000 0.207 202 K C 1.789 178.337 176.600 -0.088 0.000 1.049 202 K CA 0.948 57.193 56.287 -0.069 0.000 0.931 202 K CB -0.662 31.869 32.500 0.053 0.000 0.714 202 K HN 0.417 nan 8.250 nan 0.000 0.440 203 F N 2.488 122.086 119.950 -0.588 0.000 2.075 203 F HA -0.171 4.356 4.527 0.001 0.000 0.297 203 F C 2.612 178.228 175.800 -0.308 0.000 1.113 203 F CA 1.531 58.890 58.000 -1.068 0.000 1.218 203 F CB -0.389 37.865 39.000 -1.243 0.000 0.984 203 F HN -0.064 nan 8.300 nan 0.000 0.472 204 R N 0.488 120.805 120.500 -0.305 0.000 2.094 204 R HA -0.198 4.143 4.340 0.001 0.000 0.239 204 R C 2.298 178.472 176.300 -0.209 0.000 1.137 204 R CA 2.399 58.346 56.100 -0.254 0.000 0.943 204 R CB -0.711 29.532 30.300 -0.095 0.000 0.850 204 R HN 0.458 nan 8.270 nan 0.000 0.433 205 L N -0.957 120.191 121.223 -0.125 0.000 2.201 205 L HA -0.156 4.185 4.340 0.001 0.000 0.212 205 L C 2.305 179.140 176.870 -0.059 0.000 1.105 205 L CA 1.036 55.829 54.840 -0.078 0.000 0.775 205 L CB -0.512 41.526 42.059 -0.035 0.000 0.913 205 L HN 0.406 nan 8.230 nan 0.000 0.440 206 W N 0.320 121.482 121.300 -0.230 0.000 2.381 206 W HA -0.144 4.516 4.660 0.001 0.000 0.301 206 W C 2.222 178.605 176.519 -0.227 0.000 1.205 206 W CA 1.345 58.591 57.345 -0.166 0.000 1.285 206 W CB -0.192 29.191 29.460 -0.129 0.000 1.133 206 W HN -0.224 nan 8.180 nan 0.000 0.521 207 V N 1.337 121.100 119.914 -0.251 0.000 2.295 207 V HA -0.326 3.795 4.120 0.001 0.000 0.246 207 V C 2.348 178.229 176.094 -0.356 0.000 1.049 207 V CA 2.071 64.153 62.300 -0.365 0.000 1.024 207 V CB -1.073 30.571 31.823 -0.297 0.000 0.648 207 V HN 0.227 nan 8.190 nan 0.000 0.447 208 L N 0.312 121.376 121.223 -0.266 0.000 2.191 208 L HA -0.188 4.152 4.340 0.001 0.000 0.212 208 L C 2.419 179.151 176.870 -0.231 0.000 1.103 208 L CA 1.643 56.361 54.840 -0.204 0.000 0.769 208 L CB -0.694 41.275 42.059 -0.151 0.000 0.908 208 L HN 0.492 nan 8.230 nan 0.000 0.438 209 N N 0.492 119.016 118.700 -0.295 0.000 2.216 209 N HA -0.203 4.538 4.740 0.001 0.000 0.183 209 N C 1.927 177.195 175.510 -0.403 0.000 1.017 209 N CA 0.898 53.774 53.050 -0.290 0.000 0.861 209 N CB 0.225 38.557 38.487 -0.258 0.000 0.986 209 N HN 0.307 nan 8.380 nan 0.000 0.428 210 K N -0.438 119.573 120.400 -0.648 0.000 2.062 210 K HA -0.115 4.205 4.320 0.001 0.000 0.205 210 K C 1.140 177.270 176.600 -0.784 0.000 1.051 210 K CA 1.170 56.958 56.287 -0.831 0.000 0.941 210 K CB 0.012 31.748 32.500 -1.274 0.000 0.719 210 K HN 0.246 nan 8.250 nan 0.000 0.440 211 Y N -1.492 118.625 120.300 -0.306 0.000 2.507 211 Y HA 0.192 4.742 4.550 0.001 0.000 0.263 211 Y C 1.676 177.457 175.900 -0.198 0.000 1.093 211 Y CA 0.193 58.144 58.100 -0.247 0.000 1.285 211 Y CB 1.181 39.456 38.460 -0.309 0.000 1.115 211 Y HN 0.372 nan 8.280 nan 0.000 0.533 212 G N 0.240 108.984 108.800 -0.093 0.000 2.527 212 G HA2 -0.287 3.673 3.960 0.001 0.000 0.218 212 G HA3 -0.287 3.673 3.960 0.001 0.000 0.218 212 G C 0.285 175.138 174.900 -0.078 0.000 1.177 212 G CA 0.189 45.238 45.100 -0.085 0.000 0.695 212 G HN 0.553 nan 8.290 nan 0.000 0.517 213 S N -0.848 114.808 115.700 -0.073 0.000 2.607 213 S HA 0.688 5.158 4.470 0.001 0.000 0.273 213 S C 0.501 175.027 174.600 -0.124 0.000 1.148 213 S CA 0.174 58.322 58.200 -0.088 0.000 0.833 213 S CB 1.840 64.997 63.200 -0.072 0.000 1.130 213 S HN 1.233 nan 8.310 nan 0.000 0.470 214 L N 1.590 122.739 121.223 -0.123 0.000 2.187 214 L HA -0.019 4.322 4.340 0.001 0.000 0.213 214 L C 1.793 178.567 176.870 -0.161 0.000 1.100 214 L CA 1.895 56.645 54.840 -0.151 0.000 0.765 214 L CB -1.116 40.880 42.059 -0.104 0.000 0.904 214 L HN 0.755 nan 8.230 nan 0.000 0.437 215 N N -0.373 118.253 118.700 -0.123 0.000 2.188 215 N HA -0.141 4.600 4.740 0.001 0.000 0.184 215 N C 1.631 177.052 175.510 -0.149 0.000 1.018 215 N CA 1.255 54.238 53.050 -0.113 0.000 0.858 215 N CB -0.169 38.271 38.487 -0.078 0.000 0.989 215 N HN 0.423 nan 8.380 nan 0.000 0.426 216 E N 0.607 120.712 120.200 -0.158 0.000 2.158 216 E HA 0.004 4.355 4.350 0.001 0.000 0.191 216 E C 2.194 178.539 176.600 -0.425 0.000 0.982 216 E CA 0.217 56.504 56.400 -0.188 0.000 0.823 216 E CB -0.226 29.430 29.700 -0.074 0.000 0.766 216 E HN 0.118 nan 8.360 nan 0.000 0.468 217 V N 2.522 122.133 119.914 -0.506 0.000 2.261 217 V HA -0.244 3.876 4.120 0.001 0.000 0.246 217 V C 2.039 177.666 176.094 -0.778 0.000 1.047 217 V CA 1.724 63.457 62.300 -0.945 0.000 1.015 217 V CB -0.587 30.761 31.823 -0.791 0.000 0.642 217 V HN 0.199 nan 8.190 nan 0.000 0.446 218 N N 0.162 118.620 118.700 -0.403 0.000 2.149 218 N HA -0.203 4.537 4.740 0.001 0.000 0.188 218 N C 1.862 177.280 175.510 -0.153 0.000 1.019 218 N CA 1.492 54.428 53.050 -0.191 0.000 0.857 218 N CB -0.324 38.095 38.487 -0.113 0.000 0.997 218 N HN 0.500 nan 8.380 nan 0.000 0.426 219 K N 0.446 120.725 120.400 -0.202 0.000 2.148 219 K HA 0.031 4.351 4.320 0.001 0.000 0.204 219 K C 1.751 178.263 176.600 -0.147 0.000 1.050 219 K CA 1.034 57.236 56.287 -0.142 0.000 0.942 219 K CB 0.062 32.483 32.500 -0.132 0.000 0.724 219 K HN 0.109 nan 8.250 nan 0.000 0.446 220 A N -0.168 122.466 122.820 -0.309 0.000 1.935 220 A HA -0.065 4.256 4.320 0.001 0.000 0.214 220 A C 1.264 178.886 177.584 0.064 0.000 1.178 220 A CA 0.487 52.373 52.037 -0.253 0.000 0.640 220 A CB -0.428 18.122 19.000 -0.750 0.000 0.825 220 A HN 0.403 nan 8.150 nan 0.000 0.447 221 W N -0.755 120.453 121.300 -0.153 0.000 3.077 221 W HA 0.355 5.016 4.660 0.001 0.000 0.266 221 W C 1.502 178.009 176.519 -0.020 0.000 1.300 221 W CA 0.106 57.433 57.345 -0.031 0.000 1.586 221 W CB -0.879 28.596 29.460 0.025 0.000 1.103 221 W HN 0.563 nan 8.180 nan 0.000 0.652 222 G N 1.633 110.525 108.800 0.154 0.000 2.246 222 G HA2 -0.261 3.699 3.960 0.001 0.000 0.273 222 G HA3 -0.261 3.699 3.960 0.001 0.000 0.273 222 G C 0.342 175.293 174.900 0.085 0.000 1.055 222 G CA 0.749 45.900 45.100 0.084 0.000 0.851 222 G HN 0.256 nan 8.290 nan 0.000 0.500 223 T N -3.168 111.451 114.554 0.107 0.000 2.919 223 T HA 0.771 5.121 4.350 0.001 0.000 0.282 223 T C 0.128 174.851 174.700 0.039 0.000 1.020 223 T CA -0.759 61.395 62.100 0.090 0.000 0.994 223 T CB 2.196 71.170 68.868 0.177 0.000 1.180 223 T HN 0.150 nan 8.240 nan 0.000 0.566 224 K N 1.105 121.522 120.400 0.028 0.000 3.084 224 K HA 0.351 4.671 4.320 0.001 0.000 0.172 224 K C -0.759 175.845 176.600 0.006 0.000 1.078 224 K CA -0.288 56.002 56.287 0.007 0.000 0.875 224 K CB 0.298 32.798 32.500 0.001 0.000 1.064 224 K HN 0.468 nan 8.250 nan 0.000 0.597 225 L N 2.220 123.450 121.223 0.011 0.000 2.360 225 L HA 0.168 4.509 4.340 0.001 0.000 0.276 225 L C 1.434 178.299 176.870 -0.008 0.000 1.121 225 L CA -0.438 54.408 54.840 0.011 0.000 0.845 225 L CB 0.441 42.517 42.059 0.028 0.000 1.143 225 L HN 0.291 nan 8.230 nan 0.000 0.452 226 I N 0.589 121.156 120.570 -0.005 0.000 2.333 226 I HA -0.053 4.118 4.170 0.001 0.000 0.246 226 I C 1.245 177.355 176.117 -0.013 0.000 1.106 226 I CA 1.152 62.446 61.300 -0.010 0.000 1.411 226 I CB -0.228 37.769 38.000 -0.006 0.000 1.082 226 I HN 0.604 nan 8.210 nan 0.000 0.420 227 S N -0.461 115.234 115.700 -0.007 0.000 2.638 227 S HA 0.307 4.777 4.470 0.001 0.000 0.302 227 S C 0.656 175.251 174.600 -0.009 0.000 1.096 227 S CA -0.464 57.730 58.200 -0.009 0.000 0.953 227 S CB 1.851 65.050 63.200 -0.002 0.000 1.107 227 S HN 0.057 nan 8.310 nan 0.000 0.503 228 E N 1.481 121.671 120.200 -0.018 0.000 2.150 228 E HA 0.031 4.381 4.350 0.001 0.000 0.193 228 E C 1.371 177.970 176.600 -0.001 0.000 0.985 228 E CA 0.903 57.288 56.400 -0.024 0.000 0.814 228 E CB -0.231 29.447 29.700 -0.037 0.000 0.752 228 E HN 0.528 nan 8.360 nan 0.000 0.466 229 L N 0.041 121.269 121.223 0.007 0.000 2.456 229 L HA -0.043 4.297 4.340 0.001 0.000 0.224 229 L C 1.952 178.846 176.870 0.040 0.000 1.148 229 L CA 1.081 55.935 54.840 0.022 0.000 0.825 229 L CB -0.455 41.616 42.059 0.020 0.000 0.937 229 L HN 0.092 nan 8.230 nan 0.000 0.450 230 A N -0.663 122.181 122.820 0.040 0.000 2.119 230 A HA 0.108 4.428 4.320 0.001 0.000 0.216 230 A C 1.264 178.911 177.584 0.104 0.000 1.152 230 A CA 0.070 52.139 52.037 0.055 0.000 0.708 230 A CB -0.530 18.494 19.000 0.040 0.000 0.805 230 A HN 0.268 nan 8.150 nan 0.000 0.460 231 I N 1.593 122.238 120.570 0.125 0.000 2.483 231 I HA 0.181 4.351 4.170 0.001 0.000 0.291 231 I C -0.609 175.669 176.117 0.269 0.000 1.112 231 I CA 0.571 62.015 61.300 0.240 0.000 1.350 231 I CB -0.113 37.965 38.000 0.130 0.000 1.419 231 I HN 0.190 nan 8.210 nan 0.000 0.523 232 L N 8.084 129.506 121.223 0.333 0.000 2.479 232 L HA 0.585 4.926 4.340 0.001 0.000 0.255 232 L C -2.350 174.594 176.870 0.123 0.000 1.026 232 L CA -1.922 53.053 54.840 0.224 0.000 0.842 232 L CB 2.396 44.513 42.059 0.098 0.000 1.444 232 L HN 0.305 nan 8.230 nan 0.000 0.409 233 P HA 0.189 nan 4.420 nan 0.000 0.274 233 P C -2.675 174.338 177.300 -0.479 0.000 1.260 233 P CA -1.430 61.266 63.100 -0.675 0.000 0.793 233 P CB -0.639 30.591 31.700 -0.784 0.000 1.048 234 P HA -0.049 nan 4.420 nan 0.000 0.256 234 P C 1.091 178.309 177.300 -0.137 0.000 1.173 234 P CA 0.656 63.453 63.100 -0.505 0.000 0.768 234 P CB -0.244 30.908 31.700 -0.913 0.000 0.758 235 S N 1.135 116.784 115.700 -0.085 0.000 2.461 235 S HA -0.046 4.424 4.470 0.001 0.000 0.228 235 S C 0.677 175.254 174.600 -0.039 0.000 1.005 235 S CA 0.488 58.670 58.200 -0.030 0.000 0.942 235 S CB -0.075 63.106 63.200 -0.031 0.000 0.776 235 S HN 0.411 nan 8.310 nan 0.000 0.514 236 D N 0.481 120.869 120.400 -0.020 0.000 2.440 236 D HA 0.416 5.057 4.640 0.001 0.000 0.252 236 D C 0.999 177.352 176.300 0.089 0.000 1.180 236 D CA -0.184 53.829 54.000 0.021 0.000 0.894 236 D CB 1.312 42.127 40.800 0.025 0.000 1.111 236 D HN 0.178 nan 8.370 nan 0.000 0.544 237 G N 2.796 111.667 108.800 0.119 0.000 2.418 237 G HA2 -0.273 3.687 3.960 0.001 0.000 0.217 237 G HA3 -0.273 3.687 3.960 0.001 0.000 0.217 237 G C 1.148 176.229 174.900 0.301 0.000 1.158 237 G CA 0.683 45.950 45.100 0.279 0.000 0.771 237 G HN 0.567 nan 8.290 nan 0.000 0.545 238 E N -0.350 119.954 120.200 0.174 0.000 2.077 238 E HA -0.185 4.165 4.350 0.001 0.000 0.193 238 E C 2.413 179.098 176.600 0.141 0.000 0.989 238 E CA 1.003 57.485 56.400 0.137 0.000 0.800 238 E CB -0.176 29.574 29.700 0.083 0.000 0.746 238 E HN 0.458 nan 8.360 nan 0.000 0.452 239 Q N 0.096 119.974 119.800 0.131 0.000 2.084 239 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 239 Q C 2.020 178.109 176.000 0.150 0.000 0.978 239 Q CA 1.344 57.211 55.803 0.106 0.000 0.844 239 Q CB -0.367 28.414 28.738 0.072 0.000 0.898 239 Q HN 0.377 nan 8.270 nan 0.000 0.426 240 F N 1.016 121.011 119.950 0.075 0.000 2.134 240 F HA -0.160 4.367 4.527 0.001 0.000 0.299 240 F C 1.975 177.916 175.800 0.235 0.000 1.097 240 F CA 1.243 59.306 58.000 0.104 0.000 1.264 240 F CB -0.190 38.819 39.000 0.015 0.000 1.001 240 F HN 0.043 nan 8.300 nan 0.000 0.479 241 L N -0.688 120.695 121.223 0.266 0.000 2.217 241 L HA -0.187 4.154 4.340 0.001 0.000 0.211 241 L C 2.415 179.334 176.870 0.083 0.000 1.107 241 L CA 0.867 55.775 54.840 0.113 0.000 0.783 241 L CB -0.565 41.572 42.059 0.131 0.000 0.919 241 L HN 0.260 nan 8.230 nan 0.000 0.442 242 M N 0.215 119.891 119.600 0.127 0.000 2.098 242 M HA -0.119 4.361 4.480 0.001 0.000 0.262 242 M C 1.584 177.993 176.300 0.182 0.000 1.072 242 M CA 1.875 57.247 55.300 0.120 0.000 1.133 242 M CB -0.075 32.564 32.600 0.065 0.000 1.344 242 M HN 0.447 nan 8.290 nan 0.000 0.414 243 N N -2.050 116.692 118.700 0.071 0.000 1.893 243 N HA 0.036 4.777 4.740 0.001 0.000 0.232 243 N C 1.300 176.624 175.510 -0.309 0.000 1.392 243 N CA 0.740 53.700 53.050 -0.150 0.000 0.801 243 N CB -0.725 37.693 38.487 -0.114 0.000 1.084 243 N HN 0.201 nan 8.380 nan 0.000 0.479 244 G N 1.350 110.030 108.800 -0.200 0.000 2.450 244 G HA2 -0.297 3.663 3.960 0.001 0.000 0.220 244 G HA3 -0.297 3.663 3.960 0.001 0.000 0.220 244 G C 1.287 175.873 174.900 -0.524 0.000 1.130 244 G CA 1.343 46.297 45.100 -0.243 0.000 0.760 244 G HN 0.567 nan 8.290 nan 0.000 0.557 245 Y N 0.061 119.799 120.300 -0.937 0.000 2.483 245 Y HA 0.168 4.718 4.550 0.001 0.000 0.291 245 Y C 2.132 177.854 175.900 -0.296 0.000 1.143 245 Y CA 0.496 58.095 58.100 -0.836 0.000 1.289 245 Y CB -0.378 37.671 38.460 -0.686 0.000 0.983 245 Y HN 0.121 nan 8.280 nan 0.000 0.556 246 L N 0.772 121.466 121.223 -0.882 0.000 2.313 246 L HA -0.026 4.315 4.340 0.001 0.000 0.214 246 L C 1.648 178.371 176.870 -0.245 0.000 1.119 246 L CA 0.424 54.918 54.840 -0.577 0.000 0.809 246 L CB -0.552 41.137 42.059 -0.618 0.000 0.933 246 L HN 0.352 nan 8.230 nan 0.000 0.449 247 S N -0.773 114.814 115.700 -0.187 0.000 2.617 247 S HA -0.003 4.467 4.470 0.001 0.000 0.259 247 S C 0.912 175.502 174.600 -0.018 0.000 1.301 247 S CA -0.505 57.653 58.200 -0.071 0.000 0.984 247 S CB 0.822 63.999 63.200 -0.039 0.000 0.954 247 S HN 0.087 nan 8.310 nan 0.000 0.572 248 M N 0.564 120.178 119.600 0.022 0.000 2.229 248 M HA 0.035 4.515 4.480 0.001 0.000 0.264 248 M C 1.642 177.883 176.300 -0.099 0.000 1.063 248 M CA 1.333 56.684 55.300 0.085 0.000 1.114 248 M CB -1.321 31.429 32.600 0.250 0.000 1.387 248 M HN 0.869 nan 8.290 nan 0.000 0.420 249 Y N -0.214 119.743 120.300 -0.571 0.000 2.145 249 Y HA -0.008 4.542 4.550 0.001 0.000 0.286 249 Y C 2.045 177.798 175.900 -0.246 0.000 1.145 249 Y CA 2.070 59.547 58.100 -1.039 0.000 1.148 249 Y CB -0.995 36.879 38.460 -0.977 0.000 0.981 249 Y HN 0.233 nan 8.280 nan 0.000 0.507 250 G N 0.535 109.343 108.800 0.014 0.000 2.440 250 G HA2 -0.292 3.669 3.960 0.001 0.000 0.218 250 G HA3 -0.292 3.669 3.960 0.001 0.000 0.218 250 G C 1.646 176.653 174.900 0.178 0.000 1.154 250 G CA 1.206 46.437 45.100 0.218 0.000 0.767 250 G HN 0.430 nan 8.290 nan 0.000 0.552 251 K N 0.159 120.621 120.400 0.104 0.000 2.026 251 K HA -0.066 4.255 4.320 0.001 0.000 0.208 251 K C 2.186 178.910 176.600 0.208 0.000 1.048 251 K CA 1.321 57.700 56.287 0.154 0.000 0.929 251 K CB -0.160 32.428 32.500 0.147 0.000 0.713 251 K HN 0.110 nan 8.250 nan 0.000 0.439 252 D N 0.063 120.613 120.400 0.250 0.000 2.117 252 D HA -0.173 4.467 4.640 0.001 0.000 0.197 252 D C 1.747 178.280 176.300 0.388 0.000 0.987 252 D CA 1.032 55.327 54.000 0.490 0.000 0.829 252 D CB -0.273 40.982 40.800 0.759 0.000 0.961 252 D HN 0.177 nan 8.370 nan 0.000 0.460 253 Y N 1.125 121.403 120.300 -0.038 0.000 2.145 253 Y HA -0.104 4.446 4.550 0.001 0.000 0.286 253 Y C 2.094 177.931 175.900 -0.105 0.000 1.145 253 Y CA 1.299 59.220 58.100 -0.299 0.000 1.148 253 Y CB -0.379 37.501 38.460 -0.967 0.000 0.981 253 Y HN -0.076 nan 8.280 nan 0.000 0.507 254 L N 0.162 121.357 121.223 -0.047 0.000 2.201 254 L HA -0.164 4.176 4.340 0.001 0.000 0.212 254 L C 2.535 179.408 176.870 0.005 0.000 1.105 254 L CA 1.632 56.470 54.840 -0.002 0.000 0.775 254 L CB -0.506 41.679 42.059 0.210 0.000 0.913 254 L HN 0.340 nan 8.230 nan 0.000 0.440 255 E N -0.191 120.036 120.200 0.045 0.000 2.047 255 E HA -0.278 4.072 4.350 0.001 0.000 0.191 255 E C 2.092 178.641 176.600 -0.085 0.000 0.987 255 E CA 1.518 57.954 56.400 0.059 0.000 0.799 255 E CB -0.201 29.629 29.700 0.216 0.000 0.752 255 E HN 0.483 nan 8.360 nan 0.000 0.449 256 W N 0.281 121.247 121.300 -0.557 0.000 2.379 256 W HA -0.251 4.409 4.660 0.001 0.000 0.307 256 W C 2.008 178.275 176.519 -0.421 0.000 1.200 256 W CA 1.781 58.624 57.345 -0.835 0.000 1.297 256 W CB -0.766 27.997 29.460 -1.162 0.000 1.140 256 W HN 0.170 nan 8.180 nan 0.000 0.507 257 Y N 1.453 121.391 120.300 -0.604 0.000 2.114 257 Y HA -0.375 4.175 4.550 0.001 0.000 0.282 257 Y C 2.819 178.500 175.900 -0.366 0.000 1.165 257 Y CA 3.005 60.672 58.100 -0.722 0.000 1.148 257 Y CB -1.059 36.980 38.460 -0.701 0.000 0.972 257 Y HN 0.243 nan 8.280 nan 0.000 0.504 258 Q N -0.903 118.826 119.800 -0.117 0.000 2.187 258 Q HA -0.041 4.300 4.340 0.001 0.000 0.199 258 Q C 2.389 178.334 176.000 -0.093 0.000 0.957 258 Q CA 1.065 56.839 55.803 -0.048 0.000 0.857 258 Q CB -0.464 28.318 28.738 0.073 0.000 0.929 258 Q HN 0.566 nan 8.270 nan 0.000 0.453 259 G N 1.556 110.270 108.800 -0.143 0.000 2.442 259 G HA2 -0.221 3.739 3.960 0.001 0.000 0.219 259 G HA3 -0.221 3.739 3.960 0.001 0.000 0.219 259 G C 1.366 176.154 174.900 -0.186 0.000 1.141 259 G CA 0.736 45.774 45.100 -0.103 0.000 0.763 259 G HN 0.333 nan 8.290 nan 0.000 0.554 260 I N 0.852 121.188 120.570 -0.389 0.000 2.264 260 I HA -0.099 4.071 4.170 0.001 0.000 0.248 260 I C 2.742 178.722 176.117 -0.229 0.000 1.111 260 I CA 0.873 61.952 61.300 -0.368 0.000 1.382 260 I CB -0.990 36.671 38.000 -0.565 0.000 1.060 260 I HN 0.199 nan 8.210 nan 0.000 0.418 261 L N 0.046 121.135 121.223 -0.223 0.000 2.156 261 L HA -0.137 4.204 4.340 0.001 0.000 0.208 261 L C 2.425 179.294 176.870 -0.002 0.000 1.095 261 L CA 0.996 55.757 54.840 -0.132 0.000 0.770 261 L CB -0.471 41.518 42.059 -0.116 0.000 0.914 261 L HN 0.258 nan 8.230 nan 0.000 0.439 262 E N 0.109 120.307 120.200 -0.004 0.000 2.107 262 E HA -0.154 4.196 4.350 0.001 0.000 0.191 262 E C 1.833 178.428 176.600 -0.008 0.000 0.982 262 E CA 0.866 57.274 56.400 0.013 0.000 0.809 262 E CB -0.039 29.674 29.700 0.021 0.000 0.756 262 E HN 0.458 nan 8.360 nan 0.000 0.459 263 N N 0.450 119.147 118.700 -0.005 0.000 2.188 263 N HA -0.159 4.581 4.740 0.001 0.000 0.184 263 N C 1.730 177.245 175.510 0.009 0.000 1.018 263 N CA 1.033 54.084 53.050 0.003 0.000 0.858 263 N CB -0.399 38.095 38.487 0.010 0.000 0.989 263 N HN 0.248 nan 8.380 nan 0.000 0.426 264 H N 0.839 119.852 119.070 -0.095 0.000 2.353 264 H HA -0.011 4.545 4.556 0.001 0.000 0.300 264 H C 1.623 176.896 175.328 -0.092 0.000 1.090 264 H CA 2.079 58.066 56.048 -0.101 0.000 1.327 264 H CB -0.316 29.376 29.762 -0.117 0.000 1.383 264 H HN 0.056 nan 8.280 nan 0.000 0.508 265 T N 0.559 115.053 114.554 -0.099 0.000 2.684 265 T HA -0.143 4.208 4.350 0.001 0.000 0.267 265 T C 1.858 176.434 174.700 -0.206 0.000 1.036 265 T CA 1.846 63.803 62.100 -0.239 0.000 1.148 265 T CB -0.096 68.581 68.868 -0.318 0.000 0.863 265 T HN 0.403 nan 8.240 nan 0.000 0.436 266 K N 0.340 120.665 120.400 -0.124 0.000 2.148 266 K HA 0.039 4.359 4.320 0.001 0.000 0.204 266 K C 2.117 178.680 176.600 -0.061 0.000 1.050 266 K CA 0.614 56.857 56.287 -0.073 0.000 0.942 266 K CB -0.237 32.241 32.500 -0.036 0.000 0.724 266 K HN 0.135 nan 8.250 nan 0.000 0.446 267 L N 1.867 123.034 121.223 -0.093 0.000 1.993 267 L HA -0.077 4.263 4.340 0.001 0.000 0.206 267 L C 2.041 178.855 176.870 -0.093 0.000 1.074 267 L CA 1.385 56.169 54.840 -0.093 0.000 0.746 267 L CB -0.487 41.500 42.059 -0.120 0.000 0.896 267 L HN 0.218 nan 8.230 nan 0.000 0.435 268 I N -2.686 117.780 120.570 -0.173 0.000 2.454 268 I HA -0.049 4.121 4.170 0.001 0.000 0.254 268 I C 2.147 178.295 176.117 0.052 0.000 1.156 268 I CA 1.419 62.705 61.300 -0.023 0.000 1.433 268 I CB -1.368 36.599 38.000 -0.056 0.000 1.082 268 I HN 0.258 nan 8.210 nan 0.000 0.432 269 G N 1.122 109.901 108.800 -0.035 0.000 2.394 269 G HA2 -0.233 3.727 3.960 0.001 0.000 0.215 269 G HA3 -0.233 3.727 3.960 0.001 0.000 0.215 269 G C 1.580 176.541 174.900 0.101 0.000 1.165 269 G CA 0.781 45.875 45.100 -0.009 0.000 0.784 269 G HN 0.616 nan 8.290 nan 0.000 0.535 270 E N 0.343 120.597 120.200 0.091 0.000 2.051 270 E HA -0.101 4.250 4.350 0.001 0.000 0.192 270 E C 2.500 179.159 176.600 0.098 0.000 0.991 270 E CA 0.735 57.198 56.400 0.106 0.000 0.799 270 E CB -0.265 29.462 29.700 0.046 0.000 0.748 270 E HN 0.438 nan 8.360 nan 0.000 0.449 271 L N 0.646 121.918 121.223 0.082 0.000 2.046 271 L HA -0.173 4.167 4.340 0.001 0.000 0.208 271 L C 2.837 179.781 176.870 0.123 0.000 1.077 271 L CA 1.170 56.070 54.840 0.099 0.000 0.747 271 L CB -0.671 41.449 42.059 0.101 0.000 0.896 271 L HN 0.226 nan 8.230 nan 0.000 0.432 272 A N -0.627 122.275 122.820 0.137 0.000 1.865 272 A HA -0.243 4.077 4.320 0.001 0.000 0.217 272 A C 2.181 179.731 177.584 -0.056 0.000 1.191 272 A CA 1.592 53.597 52.037 -0.053 0.000 0.623 272 A CB -0.901 18.018 19.000 -0.134 0.000 0.826 272 A HN 0.415 nan 8.150 nan 0.000 0.444 273 H N 0.175 119.278 119.070 0.055 0.000 2.352 273 H HA -0.099 4.457 4.556 0.001 0.000 0.299 273 H C 1.926 177.268 175.328 0.024 0.000 1.097 273 H CA 1.738 57.821 56.048 0.058 0.000 1.311 273 H CB -0.239 29.546 29.762 0.038 0.000 1.377 273 H HN 0.452 nan 8.280 nan 0.000 0.504 274 N N 0.579 119.344 118.700 0.108 0.000 2.166 274 N HA -0.082 4.658 4.740 0.001 0.000 0.186 274 N C 2.031 177.518 175.510 -0.038 0.000 1.019 274 N CA 1.143 54.215 53.050 0.037 0.000 0.856 274 N CB -0.288 38.210 38.487 0.019 0.000 0.993 274 N HN 0.331 nan 8.380 nan 0.000 0.426 275 A N -0.334 122.381 122.820 -0.175 0.000 1.898 275 A HA 0.093 4.414 4.320 0.001 0.000 0.214 275 A C 1.638 179.025 177.584 -0.329 0.000 1.183 275 A CA 0.776 52.578 52.037 -0.391 0.000 0.622 275 A CB -0.447 18.095 19.000 -0.763 0.000 0.824 275 A HN 0.263 nan 8.150 nan 0.000 0.444 276 F N -0.904 119.119 119.950 0.122 0.000 2.653 276 F HA 0.096 4.624 4.527 0.001 0.000 0.288 276 F C 1.731 177.691 175.800 0.267 0.000 1.121 276 F CA -0.035 58.112 58.000 0.245 0.000 1.384 276 F CB 0.039 39.056 39.000 0.027 0.000 1.115 276 F HN 0.045 nan 8.300 nan 0.000 0.599 277 D N 0.645 121.236 120.400 0.319 0.000 2.126 277 D HA -0.170 4.470 4.640 0.001 0.000 0.190 277 D C 2.186 178.584 176.300 0.164 0.000 1.001 277 D CA 2.071 56.218 54.000 0.244 0.000 0.841 277 D CB -0.637 40.290 40.800 0.210 0.000 0.949 277 D HN 0.094 nan 8.370 nan 0.000 0.446 278 T N -0.270 114.348 114.554 0.107 0.000 2.821 278 T HA -0.076 4.274 4.350 0.001 0.000 0.267 278 T C 1.928 176.620 174.700 -0.014 0.000 1.046 278 T CA 1.668 63.790 62.100 0.038 0.000 1.139 278 T CB -0.308 68.566 68.868 0.011 0.000 0.871 278 T HN 0.188 nan 8.240 nan 0.000 0.454 279 T N 1.336 115.867 114.554 -0.039 0.000 2.770 279 T HA 0.089 4.439 4.350 0.001 0.000 0.258 279 T C 1.524 175.980 174.700 -0.407 0.000 1.039 279 T CA 0.958 62.880 62.100 -0.298 0.000 1.143 279 T CB -0.370 68.183 68.868 -0.526 0.000 0.866 279 T HN 0.351 nan 8.240 nan 0.000 0.428 280 F N 0.965 120.950 119.950 0.059 0.000 2.374 280 F HA 0.255 4.783 4.527 0.001 0.000 0.291 280 F C 1.315 177.133 175.800 0.030 0.000 1.084 280 F CA -0.224 57.796 58.000 0.034 0.000 1.413 280 F CB -0.641 38.371 39.000 0.020 0.000 1.099 280 F HN 0.025 nan 8.300 nan 0.000 0.534 281 Q N 0.359 120.295 119.800 0.227 0.000 2.481 281 Q HA -0.149 4.191 4.340 0.001 0.000 0.272 281 Q C -0.615 175.461 176.000 0.126 0.000 1.157 281 Q CA 0.419 56.308 55.803 0.143 0.000 0.935 281 Q CB -2.271 26.517 28.738 0.084 0.000 1.338 281 Q HN 0.372 nan 8.270 nan 0.000 0.494 282 V N -3.206 116.787 119.914 0.132 0.000 2.881 282 V HA 0.822 4.942 4.120 0.001 0.000 0.316 282 V C -1.937 174.167 176.094 0.017 0.000 1.070 282 V CA -2.184 60.151 62.300 0.058 0.000 0.976 282 V CB 1.394 33.225 31.823 0.013 0.000 1.038 282 V HN -0.009 nan 8.190 nan 0.000 0.446 283 P HA 0.414 nan 4.420 nan 0.000 0.271 283 P C -0.805 176.416 177.300 -0.132 0.000 1.218 283 P CA 0.068 63.152 63.100 -0.027 0.000 0.780 283 P CB 0.894 32.578 31.700 -0.026 0.000 0.901 284 I N 1.203 121.695 120.570 -0.129 0.000 2.441 284 I HA 0.592 4.763 4.170 0.001 0.000 0.295 284 I C 0.862 176.873 176.117 -0.177 0.000 0.994 284 I CA -0.429 60.727 61.300 -0.239 0.000 1.144 284 I CB 2.158 39.965 38.000 -0.323 0.000 1.314 284 I HN 0.414 nan 8.210 nan 0.000 0.445 285 G N 3.387 112.043 108.800 -0.240 0.000 2.730 285 G HA2 0.898 4.859 3.960 0.001 0.000 0.289 285 G HA3 0.898 4.859 3.960 0.001 0.000 0.289 285 G C -1.733 173.270 174.900 0.172 0.000 1.341 285 G CA -0.663 44.402 45.100 -0.059 0.000 0.932 285 G HN 0.817 nan 8.290 nan 0.000 0.481 286 A N -0.250 122.804 122.820 0.390 0.000 2.594 286 A HA 0.843 5.164 4.320 0.001 0.000 0.291 286 A C -0.900 176.983 177.584 0.498 0.000 1.105 286 A CA -0.787 51.507 52.037 0.427 0.000 0.694 286 A CB 1.669 20.834 19.000 0.275 0.000 1.291 286 A HN 0.587 nan 8.150 nan 0.000 0.410 287 K N 0.470 121.080 120.400 0.350 0.000 2.207 287 K HA 0.719 5.039 4.320 0.001 0.000 0.255 287 K C -1.349 175.425 176.600 0.289 0.000 0.941 287 K CA -0.305 56.134 56.287 0.252 0.000 0.825 287 K CB 2.203 34.752 32.500 0.082 0.000 1.119 287 K HN 0.543 nan 8.250 nan 0.000 0.430 288 I N 2.228 122.940 120.570 0.238 0.000 2.406 288 I HA 0.268 4.439 4.170 0.001 0.000 0.290 288 I C 0.130 176.391 176.117 0.241 0.000 0.999 288 I CA -0.773 60.680 61.300 0.254 0.000 1.124 288 I CB 1.836 39.897 38.000 0.101 0.000 1.289 288 I HN 0.721 nan 8.210 nan 0.000 0.441 289 A N 4.245 127.284 122.820 0.366 0.000 2.406 289 A HA 0.525 4.845 4.320 0.001 0.000 0.243 289 A C 0.683 178.358 177.584 0.151 0.000 1.082 289 A CA -0.108 52.094 52.037 0.275 0.000 0.786 289 A CB 0.175 19.434 19.000 0.432 0.000 1.029 289 A HN 0.896 nan 8.150 nan 0.000 0.495 290 G N 0.255 109.028 108.800 -0.045 0.000 3.161 290 G HA2 0.472 4.433 3.960 0.001 0.000 0.328 290 G HA3 0.472 4.433 3.960 0.001 0.000 0.328 290 G C -0.440 174.517 174.900 0.097 0.000 1.037 290 G CA -0.233 44.802 45.100 -0.109 0.000 1.416 290 G HN 0.671 nan 8.290 nan 0.000 0.486 291 V N 3.445 123.399 119.914 0.066 0.000 2.223 291 V HA 0.079 4.200 4.120 0.001 0.000 0.249 291 V C 1.227 177.141 176.094 -0.301 0.000 1.233 291 V CA -0.330 61.691 62.300 -0.465 0.000 1.131 291 V CB -1.015 30.535 31.823 -0.455 0.000 1.298 291 V HN 0.908 nan 8.190 nan 0.000 0.498 292 H N 0.970 120.049 119.070 0.015 0.000 2.535 292 H HA 0.073 4.630 4.556 0.001 0.000 0.273 292 H C 0.639 176.159 175.328 0.321 0.000 0.983 292 H CA -0.460 55.715 56.048 0.211 0.000 1.238 292 H CB -0.178 29.715 29.762 0.217 0.000 1.412 292 H HN 0.648 nan 8.280 nan 0.000 0.562 293 W N 0.734 122.009 121.300 -0.041 0.000 2.237 293 W HA 0.401 5.061 4.660 0.001 0.000 0.335 293 W C -0.026 176.591 176.519 0.164 0.000 1.230 293 W CA -1.052 56.372 57.345 0.132 0.000 1.253 293 W CB 0.940 30.422 29.460 0.036 0.000 1.129 293 W HN -0.001 nan 8.180 nan 0.000 0.590 294 Q N 0.470 120.487 119.800 0.363 0.000 2.481 294 Q HA -0.356 3.984 4.340 0.001 0.000 0.258 294 Q C 0.538 176.643 176.000 0.175 0.000 0.961 294 Q CA 1.685 57.629 55.803 0.236 0.000 1.121 294 Q CB -2.797 26.011 28.738 0.118 0.000 1.503 294 Q HN 0.952 nan 8.270 nan 0.000 0.544 295 Y N 2.283 122.684 120.300 0.167 0.000 2.109 295 Y HA -0.158 4.392 4.550 0.001 0.000 0.285 295 Y C 1.697 177.622 175.900 0.042 0.000 1.131 295 Y CA 2.207 60.443 58.100 0.227 0.000 1.121 295 Y CB 0.135 38.754 38.460 0.267 0.000 0.987 295 Y HN 0.429 nan 8.280 nan 0.000 0.495 296 N N 0.343 119.270 118.700 0.378 0.000 2.376 296 N HA -0.019 4.722 4.740 0.001 0.000 0.249 296 N C -0.975 174.431 175.510 -0.173 0.000 1.140 296 N CA -0.102 53.032 53.050 0.140 0.000 0.870 296 N CB -0.929 37.745 38.487 0.312 0.000 1.124 296 N HN 0.251 nan 8.380 nan 0.000 0.505 297 N N 2.457 120.928 118.700 -0.382 0.000 2.468 297 N HA 0.063 4.803 4.740 0.001 0.000 0.265 297 N C -1.350 173.870 175.510 -0.484 0.000 1.199 297 N CA -1.080 51.455 53.050 -0.858 0.000 0.928 297 N CB 1.526 39.702 38.487 -0.518 0.000 1.059 297 N HN 0.098 nan 8.380 nan 0.000 0.467 298 P HA -0.092 nan 4.420 nan 0.000 0.217 298 P C 1.061 178.280 177.300 -0.135 0.000 1.151 298 P CA 1.503 64.483 63.100 -0.200 0.000 0.828 298 P CB 0.055 31.682 31.700 -0.121 0.000 0.788 299 T N -1.113 113.365 114.554 -0.127 0.000 2.896 299 T HA 0.022 4.373 4.350 0.001 0.000 0.263 299 T C 1.385 176.051 174.700 -0.055 0.000 1.050 299 T CA 0.492 62.557 62.100 -0.058 0.000 1.140 299 T CB -0.858 67.998 68.868 -0.020 0.000 0.877 299 T HN 0.236 nan 8.240 nan 0.000 0.457 300 I N 0.163 120.671 120.570 -0.103 0.000 2.668 300 I HA 0.480 4.651 4.170 0.001 0.000 0.276 300 I C -3.089 172.909 176.117 -0.198 0.000 1.139 300 I CA -3.015 58.220 61.300 -0.108 0.000 1.133 300 I CB 1.634 39.604 38.000 -0.050 0.000 1.327 300 I HN -0.178 nan 8.210 nan 0.000 0.520 301 P HA 0.000 nan 4.420 nan 0.000 0.267 301 P C -0.287 176.768 177.300 -0.408 0.000 1.209 301 P CA 0.674 63.514 63.100 -0.434 0.000 0.763 301 P CB 0.190 31.623 31.700 -0.446 0.000 0.816 302 H N 1.652 120.580 119.070 -0.237 0.000 2.770 302 H HA -0.143 4.413 4.556 0.001 0.000 0.309 302 H C 1.566 176.776 175.328 -0.196 0.000 1.206 302 H CA 1.009 56.917 56.048 -0.233 0.000 1.147 302 H CB -2.340 27.263 29.762 -0.265 0.000 1.422 302 H HN 0.724 nan 8.280 nan 0.000 0.420 303 G N -0.633 108.117 108.800 -0.082 0.000 2.586 303 G HA2 0.073 4.033 3.960 0.001 0.000 0.215 303 G HA3 0.073 4.033 3.960 0.001 0.000 0.215 303 G C 1.443 176.275 174.900 -0.114 0.000 1.128 303 G CA 0.898 45.949 45.100 -0.083 0.000 0.774 303 G HN 0.634 nan 8.290 nan 0.000 0.543 304 A N 0.082 122.787 122.820 -0.192 0.000 2.026 304 A HA 0.353 4.674 4.320 0.001 0.000 0.201 304 A C 1.928 179.326 177.584 -0.310 0.000 1.318 304 A CA 0.877 52.714 52.037 -0.333 0.000 0.857 304 A CB 0.199 18.673 19.000 -0.876 0.000 0.939 304 A HN 0.300 nan 8.150 nan 0.000 0.476 305 E N 0.795 120.861 120.200 -0.224 0.000 2.047 305 E HA -0.160 4.191 4.350 0.001 0.000 0.191 305 E C 1.824 178.379 176.600 -0.075 0.000 0.987 305 E CA 1.387 57.733 56.400 -0.090 0.000 0.799 305 E CB -0.138 29.560 29.700 -0.003 0.000 0.752 305 E HN 0.510 nan 8.360 nan 0.000 0.449 306 K N 0.161 120.523 120.400 -0.064 0.000 2.009 306 K HA -0.139 4.182 4.320 0.001 0.000 0.210 306 K C -0.712 175.869 176.600 -0.031 0.000 1.049 306 K CA 1.493 57.789 56.287 0.016 0.000 0.929 306 K CB -0.971 31.582 32.500 0.089 0.000 0.714 306 K HN 0.087 nan 8.250 nan 0.000 0.440 307 P HA -0.106 nan 4.420 nan 0.000 0.220 307 P C 0.687 177.947 177.300 -0.066 0.000 1.148 307 P CA 1.229 63.961 63.100 -0.614 0.000 0.803 307 P CB 0.077 31.358 31.700 -0.698 0.000 0.782 308 A N -0.988 121.784 122.820 -0.079 0.000 2.167 308 A HA 0.349 4.669 4.320 0.001 0.000 0.214 308 A C 1.776 179.258 177.584 -0.171 0.000 1.151 308 A CA 1.188 53.152 52.037 -0.122 0.000 0.735 308 A CB -1.193 17.663 19.000 -0.240 0.000 0.802 308 A HN 0.263 nan 8.150 nan 0.000 0.467 309 G N -2.770 106.041 108.800 0.019 0.000 2.179 309 G HA2 -0.209 3.751 3.960 0.001 0.000 0.220 309 G HA3 -0.209 3.751 3.960 0.001 0.000 0.220 309 G C -0.212 174.737 174.900 0.083 0.000 0.990 309 G CA 0.077 45.226 45.100 0.082 0.000 0.646 309 G HN 0.351 nan 8.290 nan 0.000 0.517 310 Y N 1.870 122.177 120.300 0.010 0.000 2.650 310 Y HA 0.460 5.010 4.550 0.001 0.000 0.343 310 Y C 1.109 176.803 175.900 -0.343 0.000 1.078 310 Y CA -1.219 56.743 58.100 -0.230 0.000 1.356 310 Y CB 0.179 38.483 38.460 -0.261 0.000 1.204 310 Y HN 0.301 nan 8.280 nan 0.000 0.508 311 N N 1.012 119.651 118.700 -0.102 0.000 2.571 311 N HA -0.078 4.663 4.740 0.001 0.000 0.195 311 N C -0.693 174.712 175.510 -0.175 0.000 1.040 311 N CA 0.399 53.390 53.050 -0.098 0.000 0.890 311 N CB 0.582 39.099 38.487 0.049 0.000 1.233 311 N HN 0.410 nan 8.380 nan 0.000 0.435 312 D N -0.062 120.260 120.400 -0.130 0.000 2.446 312 D HA 0.139 4.780 4.640 0.001 0.000 0.251 312 D C 0.203 176.479 176.300 -0.039 0.000 1.137 312 D CA -0.570 53.400 54.000 -0.051 0.000 0.890 312 D CB 0.216 41.046 40.800 0.050 0.000 1.071 312 D HN 0.122 nan 8.370 nan 0.000 0.528 313 Y N 1.536 121.847 120.300 0.017 0.000 2.224 313 Y HA -0.207 4.343 4.550 0.001 0.000 0.289 313 Y C 2.612 178.502 175.900 -0.016 0.000 1.146 313 Y CA 1.282 59.356 58.100 -0.043 0.000 1.182 313 Y CB 0.088 38.475 38.460 -0.122 0.000 0.983 313 Y HN 0.358 nan 8.280 nan 0.000 0.524 314 S N -0.871 114.931 115.700 0.171 0.000 2.356 314 S HA -0.278 4.193 4.470 0.001 0.000 0.223 314 S C 1.886 176.577 174.600 0.150 0.000 1.032 314 S CA 1.670 59.946 58.200 0.127 0.000 1.005 314 S CB -0.445 62.826 63.200 0.119 0.000 0.867 314 S HN 0.581 nan 8.310 nan 0.000 0.449 315 H N 0.368 119.480 119.070 0.071 0.000 2.389 315 H HA 0.060 4.616 4.556 0.001 0.000 0.299 315 H C 1.891 177.277 175.328 0.097 0.000 1.081 315 H CA 1.647 57.741 56.048 0.078 0.000 1.345 315 H CB -0.454 29.352 29.762 0.072 0.000 1.393 315 H HN 0.350 nan 8.280 nan 0.000 0.520 316 L N 0.061 121.375 121.223 0.152 0.000 2.046 316 L HA -0.116 4.224 4.340 0.001 0.000 0.208 316 L C 1.968 178.944 176.870 0.176 0.000 1.077 316 L CA 1.508 56.438 54.840 0.150 0.000 0.747 316 L CB -0.642 41.508 42.059 0.153 0.000 0.896 316 L HN 0.351 nan 8.230 nan 0.000 0.432 317 L N -0.714 120.568 121.223 0.098 0.000 2.201 317 L HA -0.176 4.164 4.340 0.001 0.000 0.212 317 L C 1.981 178.919 176.870 0.113 0.000 1.105 317 L CA 0.830 55.705 54.840 0.058 0.000 0.775 317 L CB -0.761 41.275 42.059 -0.038 0.000 0.913 317 L HN 0.298 nan 8.230 nan 0.000 0.440 318 D N 0.295 120.729 120.400 0.056 0.000 2.219 318 D HA -0.120 4.521 4.640 0.001 0.000 0.205 318 D C 2.216 178.540 176.300 0.041 0.000 0.970 318 D CA 1.280 55.293 54.000 0.022 0.000 0.851 318 D CB 0.121 40.885 40.800 -0.059 0.000 0.943 318 D HN 0.303 nan 8.370 nan 0.000 0.488 319 A N 0.092 122.951 122.820 0.064 0.000 1.930 319 A HA -0.127 4.193 4.320 0.001 0.000 0.217 319 A C 1.948 179.582 177.584 0.082 0.000 1.175 319 A CA 0.805 52.872 52.037 0.051 0.000 0.627 319 A CB -0.777 18.251 19.000 0.047 0.000 0.815 319 A HN 0.104 nan 8.150 nan 0.000 0.443 320 F N 0.083 120.040 119.950 0.011 0.000 2.146 320 F HA -0.074 4.453 4.527 0.001 0.000 0.298 320 F C 2.266 178.084 175.800 0.030 0.000 1.096 320 F CA 1.842 59.861 58.000 0.031 0.000 1.275 320 F CB -0.275 38.746 39.000 0.035 0.000 1.008 320 F HN 0.142 nan 8.300 nan 0.000 0.480 321 K N 0.884 121.413 120.400 0.215 0.000 2.009 321 K HA -0.179 4.142 4.320 0.001 0.000 0.210 321 K C 2.255 178.898 176.600 0.072 0.000 1.049 321 K CA 2.054 58.411 56.287 0.118 0.000 0.929 321 K CB -0.691 31.857 32.500 0.079 0.000 0.714 321 K HN 0.238 nan 8.250 nan 0.000 0.440 322 S N -0.451 115.279 115.700 0.052 0.000 2.402 322 S HA -0.040 4.430 4.470 0.001 0.000 0.229 322 S C 2.049 176.659 174.600 0.017 0.000 1.021 322 S CA 0.866 59.080 58.200 0.023 0.000 0.974 322 S CB -0.385 62.821 63.200 0.010 0.000 0.800 322 S HN 0.340 nan 8.310 nan 0.000 0.484 323 A N 1.104 123.938 122.820 0.023 0.000 2.238 323 A HA 0.330 4.650 4.320 0.001 0.000 0.208 323 A C 0.815 178.470 177.584 0.119 0.000 1.177 323 A CA 0.130 52.187 52.037 0.034 0.000 0.804 323 A CB -0.610 18.365 19.000 -0.042 0.000 0.823 323 A HN 0.525 nan 8.150 nan 0.000 0.482 324 K N -1.123 119.338 120.400 0.101 0.000 3.244 324 K HA -0.141 4.180 4.320 0.001 0.000 0.270 324 K C -1.004 175.759 176.600 0.273 0.000 1.016 324 K CA 0.578 56.952 56.287 0.144 0.000 0.754 324 K CB -1.874 30.612 32.500 -0.023 0.000 1.326 324 K HN 0.522 nan 8.250 nan 0.000 0.465 325 L N 0.529 121.864 121.223 0.188 0.000 2.362 325 L HA 0.404 4.745 4.340 0.001 0.000 0.271 325 L C 0.215 177.238 176.870 0.255 0.000 1.002 325 L CA -1.216 53.725 54.840 0.167 0.000 0.818 325 L CB 1.596 43.683 42.059 0.046 0.000 1.298 325 L HN 0.015 nan 8.230 nan 0.000 0.420 326 D N 1.233 121.741 120.400 0.181 0.000 2.304 326 D HA 0.314 4.954 4.640 0.001 0.000 0.247 326 D C -0.519 175.931 176.300 0.249 0.000 1.089 326 D CA -0.019 54.076 54.000 0.158 0.000 0.910 326 D CB 2.406 43.246 40.800 0.066 0.000 1.199 326 D HN 0.059 nan 8.370 nan 0.000 0.426 327 V N 1.391 121.391 119.914 0.143 0.000 2.547 327 V HA 0.519 4.639 4.120 0.001 0.000 0.299 327 V C -0.534 175.644 176.094 0.138 0.000 1.040 327 V CA -0.098 62.237 62.300 0.059 0.000 0.913 327 V CB 1.934 33.562 31.823 -0.325 0.000 0.992 327 V HN 0.541 nan 8.190 nan 0.000 0.449 328 T N 7.135 121.822 114.554 0.222 0.000 2.824 328 T HA 0.568 4.919 4.350 0.001 0.000 0.282 328 T C -1.281 173.595 174.700 0.293 0.000 0.993 328 T CA -0.049 62.225 62.100 0.291 0.000 0.967 328 T CB 1.042 70.113 68.868 0.337 0.000 0.960 328 T HN 0.528 nan 8.240 nan 0.000 0.441 329 F N 1.568 121.614 119.950 0.160 0.000 2.561 329 F HA 0.712 5.240 4.527 0.001 0.000 0.321 329 F C 0.425 176.320 175.800 0.158 0.000 1.065 329 F CA -0.443 57.631 58.000 0.123 0.000 0.934 329 F CB 2.172 41.233 39.000 0.102 0.000 1.215 329 F HN 0.513 nan 8.300 nan 0.000 0.471 330 T N 0.866 115.089 114.554 -0.552 0.000 2.819 330 T HA 0.358 4.708 4.350 0.001 0.000 0.271 330 T C -0.014 174.496 174.700 -0.318 0.000 0.986 330 T CA 0.335 62.261 62.100 -0.290 0.000 0.989 330 T CB 0.661 69.408 68.868 -0.202 0.000 1.396 330 T HN 0.900 nan 8.240 nan 0.000 0.597 331 C N 0.514 119.736 119.300 -0.130 0.000 4.465 331 C HA -0.099 4.361 4.460 0.001 0.000 0.274 331 C C 1.975 176.940 174.990 -0.041 0.000 1.337 331 C CA 0.090 59.063 59.018 -0.076 0.000 1.822 331 C CB -2.869 24.826 27.740 -0.075 0.000 1.357 331 C HN 0.766 nan 8.230 nan 0.000 0.753 332 L N 1.288 122.499 121.223 -0.020 0.000 2.191 332 L HA -0.132 4.209 4.340 0.001 0.000 0.212 332 L C 2.660 179.462 176.870 -0.114 0.000 1.103 332 L CA 2.417 57.200 54.840 -0.093 0.000 0.769 332 L CB -0.498 41.455 42.059 -0.178 0.000 0.908 332 L HN 0.722 nan 8.230 nan 0.000 0.438 333 E N 0.302 120.461 120.200 -0.067 0.000 2.435 333 E HA -0.063 4.288 4.350 0.001 0.000 0.195 333 E C 0.842 177.389 176.600 -0.087 0.000 1.029 333 E CA 0.138 56.492 56.400 -0.078 0.000 0.865 333 E CB 0.094 29.771 29.700 -0.037 0.000 0.833 333 E HN 0.401 nan 8.360 nan 0.000 0.510 334 M N 0.583 120.123 119.600 -0.099 0.000 2.368 334 M HA 0.305 4.785 4.480 0.001 0.000 0.311 334 M C 0.268 176.506 176.300 -0.104 0.000 1.168 334 M CA -0.316 54.910 55.300 -0.123 0.000 1.044 334 M CB 1.732 34.210 32.600 -0.203 0.000 1.506 334 M HN -0.180 nan 8.290 nan 0.000 0.475 335 T N -0.684 113.811 114.554 -0.098 0.000 2.916 335 T HA 0.282 4.632 4.350 0.001 0.000 0.292 335 T C -1.094 173.566 174.700 -0.067 0.000 1.055 335 T CA -0.831 61.229 62.100 -0.068 0.000 1.009 335 T CB 1.146 69.988 68.868 -0.042 0.000 1.118 335 T HN 0.568 nan 8.240 nan 0.000 0.497 336 D N 2.667 123.038 120.400 -0.049 0.000 2.414 336 D HA 0.284 4.924 4.640 0.001 0.000 0.242 336 D C 0.587 176.883 176.300 -0.007 0.000 1.129 336 D CA -0.125 53.853 54.000 -0.036 0.000 0.885 336 D CB 1.091 41.870 40.800 -0.035 0.000 1.198 336 D HN 0.368 nan 8.370 nan 0.000 0.437 337 K N 0.140 120.551 120.400 0.019 0.000 2.524 337 K HA 0.176 4.496 4.320 0.001 0.000 0.210 337 K C 1.180 177.814 176.600 0.057 0.000 1.340 337 K CA 0.568 56.874 56.287 0.032 0.000 0.880 337 K CB -0.469 32.053 32.500 0.037 0.000 1.616 337 K HN 0.594 nan 8.250 nan 0.000 0.457 338 G N 2.944 111.803 108.800 0.098 0.000 2.225 338 G HA2 -0.261 3.700 3.960 0.001 0.000 0.267 338 G HA3 -0.261 3.700 3.960 0.001 0.000 0.267 338 G C 0.024 175.017 174.900 0.154 0.000 1.024 338 G CA 0.949 46.153 45.100 0.174 0.000 0.784 338 G HN 0.447 nan 8.290 nan 0.000 0.507 339 S N -1.254 114.441 115.700 -0.009 0.000 2.568 339 S HA 0.675 5.146 4.470 0.001 0.000 0.302 339 S C -0.156 174.146 174.600 -0.497 0.000 1.082 339 S CA -0.971 57.151 58.200 -0.130 0.000 1.009 339 S CB 2.180 65.357 63.200 -0.038 0.000 1.069 339 S HN 1.147 nan 8.310 nan 0.000 0.500 340 Y N 3.487 123.350 120.300 -0.728 0.000 2.683 340 Y HA 0.267 4.818 4.550 0.001 0.000 0.340 340 Y C -1.239 174.439 175.900 -0.369 0.000 1.245 340 Y CA -0.775 56.851 58.100 -0.790 0.000 1.485 340 Y CB 0.667 38.935 38.460 -0.320 0.000 1.328 340 Y HN 0.602 nan 8.280 nan 0.000 0.603 341 P HA 0.034 nan 4.420 nan 0.000 0.239 341 P C 0.204 177.140 177.300 -0.607 0.000 1.188 341 P CA 0.860 63.163 63.100 -1.329 0.000 0.794 341 P CB 0.496 31.458 31.700 -1.229 0.000 0.937 342 E N -0.327 119.612 120.200 -0.434 0.000 2.107 342 E HA -0.107 4.243 4.350 0.001 0.000 0.191 342 E C -0.068 176.593 176.600 0.102 0.000 0.982 342 E CA 0.433 56.732 56.400 -0.169 0.000 0.809 342 E CB -0.986 28.657 29.700 -0.094 0.000 0.756 342 E HN 0.193 nan 8.360 nan 0.000 0.459 343 Y N 0.504 120.862 120.300 0.096 0.000 3.168 343 Y HA -0.258 4.292 4.550 0.001 0.000 0.207 343 Y C 0.003 176.047 175.900 0.239 0.000 1.280 343 Y CA 0.282 58.476 58.100 0.158 0.000 1.235 343 Y CB -1.954 36.595 38.460 0.148 0.000 1.370 343 Y HN -0.063 nan 8.280 nan 0.000 0.537 344 S N 1.577 117.472 115.700 0.325 0.000 2.439 344 S HA 0.540 5.010 4.470 0.001 0.000 0.282 344 S C 0.314 175.038 174.600 0.208 0.000 1.170 344 S CA -0.701 57.740 58.200 0.401 0.000 1.054 344 S CB 0.211 63.694 63.200 0.472 0.000 0.956 344 S HN 0.311 nan 8.310 nan 0.000 0.490 345 M N 8.062 127.736 119.600 0.123 0.000 3.003 345 M HA 0.276 4.756 4.480 0.001 0.000 0.221 345 M C -2.005 174.181 176.300 -0.190 0.000 1.126 345 M CA -2.394 52.799 55.300 -0.178 0.000 0.778 345 M CB 0.704 32.928 32.600 -0.628 0.000 1.380 345 M HN 0.433 nan 8.290 nan 0.000 0.508 346 P HA -0.161 nan 4.420 nan 0.000 0.215 346 P C 1.412 178.682 177.300 -0.049 0.000 1.157 346 P CA 1.407 64.480 63.100 -0.045 0.000 0.863 346 P CB 0.499 32.052 31.700 -0.245 0.000 0.787 347 K N -0.478 119.870 120.400 -0.087 0.000 2.026 347 K HA -0.100 4.220 4.320 0.001 0.000 0.208 347 K C 2.170 178.708 176.600 -0.104 0.000 1.048 347 K CA 2.047 58.287 56.287 -0.078 0.000 0.929 347 K CB -0.571 31.891 32.500 -0.062 0.000 0.713 347 K HN 0.005 nan 8.250 nan 0.000 0.439 348 T N 2.094 116.563 114.554 -0.142 0.000 2.684 348 T HA -0.170 4.180 4.350 0.001 0.000 0.267 348 T C 1.722 176.337 174.700 -0.141 0.000 1.036 348 T CA 1.221 63.231 62.100 -0.150 0.000 1.148 348 T CB -0.194 68.540 68.868 -0.224 0.000 0.863 348 T HN 0.186 nan 8.240 nan 0.000 0.436 349 L N 0.889 122.016 121.223 -0.159 0.000 1.971 349 L HA -0.177 4.163 4.340 0.001 0.000 0.215 349 L C 2.596 179.367 176.870 -0.165 0.000 1.072 349 L CA 1.608 56.416 54.840 -0.054 0.000 0.758 349 L CB -0.545 41.590 42.059 0.126 0.000 0.889 349 L HN 0.162 nan 8.230 nan 0.000 0.433 350 V N -0.338 119.562 119.914 -0.024 0.000 2.282 350 V HA -0.371 3.749 4.120 0.001 0.000 0.249 350 V C 2.443 178.384 176.094 -0.255 0.000 1.057 350 V CA 2.069 64.337 62.300 -0.054 0.000 1.032 350 V CB -0.704 31.195 31.823 0.127 0.000 0.645 350 V HN 0.556 nan 8.190 nan 0.000 0.447 351 Q N -0.001 119.617 119.800 -0.304 0.000 2.096 351 Q HA -0.243 4.097 4.340 0.001 0.000 0.204 351 Q C 2.123 177.984 176.000 -0.231 0.000 0.982 351 Q CA 2.099 57.647 55.803 -0.426 0.000 0.850 351 Q CB -0.350 28.204 28.738 -0.308 0.000 0.901 351 Q HN 0.779 nan 8.270 nan 0.000 0.422 352 N N 0.287 118.874 118.700 -0.189 0.000 2.084 352 N HA -0.138 4.603 4.740 0.001 0.000 0.190 352 N C 1.776 177.138 175.510 -0.247 0.000 1.030 352 N CA 0.903 53.861 53.050 -0.152 0.000 0.849 352 N CB -0.008 38.412 38.487 -0.111 0.000 1.012 352 N HN 0.106 nan 8.380 nan 0.000 0.423 353 I N 1.645 121.949 120.570 -0.443 0.000 2.127 353 I HA -0.247 3.923 4.170 0.001 0.000 0.241 353 I C 2.546 178.433 176.117 -0.384 0.000 1.075 353 I CA 1.091 62.050 61.300 -0.569 0.000 1.334 353 I CB -1.546 35.810 38.000 -1.073 0.000 1.040 353 I HN 0.139 nan 8.210 nan 0.000 0.405 354 A N 0.460 123.083 122.820 -0.328 0.000 1.883 354 A HA -0.231 4.089 4.320 0.001 0.000 0.217 354 A C 2.432 179.950 177.584 -0.111 0.000 1.186 354 A CA 2.663 54.556 52.037 -0.240 0.000 0.624 354 A CB -1.172 17.756 19.000 -0.120 0.000 0.822 354 A HN 0.446 nan 8.150 nan 0.000 0.444 355 T N 0.373 114.900 114.554 -0.044 0.000 2.746 355 T HA -0.097 4.253 4.350 0.001 0.000 0.267 355 T C 1.831 176.516 174.700 -0.025 0.000 1.039 355 T CA 1.501 63.611 62.100 0.017 0.000 1.142 355 T CB -0.387 68.511 68.868 0.050 0.000 0.866 355 T HN 0.360 nan 8.240 nan 0.000 0.444 356 L N 0.651 121.833 121.223 -0.069 0.000 2.017 356 L HA -0.097 4.243 4.340 0.001 0.000 0.208 356 L C 3.069 179.896 176.870 -0.072 0.000 1.073 356 L CA 1.310 56.115 54.840 -0.059 0.000 0.745 356 L CB -0.713 41.299 42.059 -0.078 0.000 0.894 356 L HN 0.243 nan 8.230 nan 0.000 0.432 357 A N 0.285 123.029 122.820 -0.128 0.000 1.865 357 A HA -0.248 4.073 4.320 0.001 0.000 0.217 357 A C 2.072 179.606 177.584 -0.084 0.000 1.191 357 A CA 2.136 54.094 52.037 -0.131 0.000 0.623 357 A CB -0.714 18.160 19.000 -0.209 0.000 0.826 357 A HN 0.464 nan 8.150 nan 0.000 0.444 358 N N 0.307 118.960 118.700 -0.079 0.000 2.104 358 N HA -0.188 4.552 4.740 0.001 0.000 0.190 358 N C 1.745 177.247 175.510 -0.013 0.000 1.024 358 N CA 1.764 54.790 53.050 -0.040 0.000 0.853 358 N CB -0.488 37.988 38.487 -0.018 0.000 1.008 358 N HN 0.872 nan 8.380 nan 0.000 0.424 359 E N 0.903 121.100 120.200 -0.006 0.000 2.208 359 E HA -0.089 4.261 4.350 0.001 0.000 0.193 359 E C 1.096 177.701 176.600 0.008 0.000 0.988 359 E CA 0.943 57.349 56.400 0.009 0.000 0.828 359 E CB -0.145 29.566 29.700 0.018 0.000 0.763 359 E HN 0.239 nan 8.360 nan 0.000 0.478 360 K N 0.197 120.596 120.400 -0.001 0.000 2.444 360 K HA 0.115 4.435 4.320 0.001 0.000 0.193 360 K C 0.760 177.364 176.600 0.007 0.000 1.024 360 K CA 0.407 56.698 56.287 0.006 0.000 1.077 360 K CB 0.469 32.972 32.500 0.004 0.000 0.833 360 K HN 0.313 nan 8.250 nan 0.000 0.517 361 G N 2.318 111.117 108.800 -0.001 0.000 2.246 361 G HA2 -0.256 3.704 3.960 0.001 0.000 0.273 361 G HA3 -0.256 3.704 3.960 0.001 0.000 0.273 361 G C -0.102 174.801 174.900 0.004 0.000 1.055 361 G CA -0.116 44.986 45.100 0.002 0.000 0.851 361 G HN 0.244 nan 8.290 nan 0.000 0.500 362 I N 0.189 120.753 120.570 -0.011 0.000 2.359 362 I HA 0.310 4.480 4.170 0.001 0.000 0.294 362 I C 0.974 177.077 176.117 -0.023 0.000 0.987 362 I CA -1.166 60.132 61.300 -0.004 0.000 1.225 362 I CB 1.769 39.758 38.000 -0.019 0.000 1.366 362 I HN -0.111 nan 8.210 nan 0.000 0.466 363 V N 6.880 126.798 119.914 0.006 0.000 2.585 363 V HA 0.024 4.144 4.120 0.001 0.000 0.296 363 V C 0.028 176.114 176.094 -0.014 0.000 1.035 363 V CA 0.021 62.325 62.300 0.006 0.000 1.084 363 V CB 1.084 32.929 31.823 0.037 0.000 0.953 363 V HN 0.348 nan 8.190 nan 0.000 0.483 364 L N 6.272 127.459 121.223 -0.061 0.000 2.329 364 L HA 0.620 4.960 4.340 0.001 0.000 0.279 364 L C -0.362 176.540 176.870 0.054 0.000 1.014 364 L CA 0.095 54.856 54.840 -0.130 0.000 0.814 364 L CB 1.773 43.549 42.059 -0.472 0.000 1.257 364 L HN 0.734 nan 8.230 nan 0.000 0.424 365 N N 1.968 120.814 118.700 0.242 0.000 2.262 365 N HA 0.867 5.607 4.740 0.001 0.000 0.295 365 N C -0.866 175.040 175.510 0.661 0.000 1.161 365 N CA -0.585 52.756 53.050 0.486 0.000 0.767 365 N CB 2.106 40.830 38.487 0.395 0.000 1.499 365 N HN 0.765 nan 8.380 nan 0.000 0.476 366 G N -0.369 108.809 108.800 0.630 0.000 2.658 366 G HA2 0.734 4.694 3.960 0.001 0.000 0.292 366 G HA3 0.734 4.694 3.960 0.001 0.000 0.292 366 G C -1.299 173.765 174.900 0.274 0.000 1.320 366 G CA -0.334 45.040 45.100 0.457 0.000 0.933 366 G HN 0.479 nan 8.290 nan 0.000 0.476 367 E N -0.653 119.673 120.200 0.211 0.000 2.449 367 E HA 0.230 4.580 4.350 0.001 0.000 0.278 367 E C -1.038 175.709 176.600 0.245 0.000 0.992 367 E CA -0.998 55.433 56.400 0.051 0.000 0.807 367 E CB 2.217 31.899 29.700 -0.029 0.000 1.350 367 E HN 0.637 nan 8.360 nan 0.000 0.462 368 N N 0.453 119.295 118.700 0.236 0.000 2.430 368 N HA 0.283 5.024 4.740 0.001 0.000 0.292 368 N C 0.148 175.707 175.510 0.082 0.000 1.051 368 N CA -0.144 53.037 53.050 0.219 0.000 0.917 368 N CB 1.890 40.566 38.487 0.314 0.000 1.164 368 N HN 0.502 nan 8.380 nan 0.000 0.484 369 A N 2.770 125.612 122.820 0.037 0.000 1.898 369 A HA 0.078 4.399 4.320 0.001 0.000 0.216 369 A C 0.956 178.549 177.584 0.015 0.000 1.181 369 A CA 0.809 52.855 52.037 0.015 0.000 0.620 369 A CB -0.171 18.834 19.000 0.009 0.000 0.819 369 A HN 0.691 nan 8.150 nan 0.000 0.442 370 L N -1.804 119.425 121.223 0.010 0.000 2.283 370 L HA 0.384 4.724 4.340 0.001 0.000 0.259 370 L C -0.094 176.788 176.870 0.021 0.000 1.027 370 L CA -0.976 53.865 54.840 0.002 0.000 0.828 370 L CB 1.964 44.005 42.059 -0.030 0.000 1.380 370 L HN -0.039 nan 8.230 nan 0.000 0.425 371 S N 0.871 116.583 115.700 0.019 0.000 2.560 371 S HA 0.364 4.834 4.470 0.001 0.000 0.284 371 S C -0.242 174.359 174.600 0.002 0.000 1.327 371 S CA -0.146 58.073 58.200 0.031 0.000 1.055 371 S CB 0.203 63.422 63.200 0.033 0.000 0.868 371 S HN 0.232 nan 8.310 nan 0.000 0.506 372 I N 1.539 122.108 120.570 -0.002 0.000 2.377 372 I HA 0.464 4.634 4.170 0.001 0.000 0.293 372 I C 1.079 177.129 176.117 -0.112 0.000 0.987 372 I CA -0.267 60.964 61.300 -0.115 0.000 1.185 372 I CB 1.713 39.553 38.000 -0.267 0.000 1.341 372 I HN 0.818 nan 8.210 nan 0.000 0.455 373 G N 4.440 113.165 108.800 -0.125 0.000 3.829 373 G HA2 0.098 4.059 3.960 0.001 0.000 0.279 373 G HA3 0.098 4.059 3.960 0.001 0.000 0.279 373 G C -0.151 174.700 174.900 -0.082 0.000 1.008 373 G CA -0.034 45.027 45.100 -0.064 0.000 0.840 373 G HN 0.511 nan 8.290 nan 0.000 0.474 374 N N 0.781 119.377 118.700 -0.174 0.000 2.287 374 N HA 0.081 4.822 4.740 0.001 0.000 0.289 374 N C 1.104 176.487 175.510 -0.211 0.000 1.066 374 N CA -0.272 52.702 53.050 -0.127 0.000 0.841 374 N CB 2.123 40.558 38.487 -0.086 0.000 1.599 374 N HN 0.242 nan 8.380 nan 0.000 0.476 375 E N 1.166 121.336 120.200 -0.050 0.000 2.265 375 E HA -0.206 4.145 4.350 0.001 0.000 0.196 375 E C 0.406 177.019 176.600 0.022 0.000 0.996 375 E CA 1.119 57.566 56.400 0.077 0.000 0.832 375 E CB 0.178 29.968 29.700 0.150 0.000 0.756 375 E HN 0.473 nan 8.360 nan 0.000 0.491 376 E N 1.337 121.518 120.200 -0.032 0.000 2.085 376 E HA -0.195 4.155 4.350 0.001 0.000 0.194 376 E C 1.721 178.287 176.600 -0.057 0.000 0.994 376 E CA 1.599 57.981 56.400 -0.030 0.000 0.801 376 E CB -0.019 29.661 29.700 -0.034 0.000 0.743 376 E HN 0.390 nan 8.360 nan 0.000 0.453 377 E N -1.126 118.999 120.200 -0.124 0.000 2.106 377 E HA -0.157 4.194 4.350 0.001 0.000 0.192 377 E C 1.739 178.281 176.600 -0.097 0.000 0.984 377 E CA 0.870 57.187 56.400 -0.139 0.000 0.806 377 E CB -0.240 29.343 29.700 -0.195 0.000 0.750 377 E HN 0.330 nan 8.360 nan 0.000 0.458 378 Y N 1.185 121.449 120.300 -0.061 0.000 2.224 378 Y HA -0.153 4.398 4.550 0.001 0.000 0.289 378 Y C 1.871 177.660 175.900 -0.186 0.000 1.146 378 Y CA 0.928 58.955 58.100 -0.122 0.000 1.182 378 Y CB -0.323 38.095 38.460 -0.070 0.000 0.983 378 Y HN -0.030 nan 8.280 nan 0.000 0.524 379 K N -0.166 120.257 120.400 0.039 0.000 2.057 379 K HA -0.178 4.142 4.320 0.001 0.000 0.207 379 K C 2.197 178.752 176.600 -0.075 0.000 1.049 379 K CA 1.455 57.728 56.287 -0.022 0.000 0.931 379 K CB -0.202 32.299 32.500 0.002 0.000 0.714 379 K HN 0.296 nan 8.250 nan 0.000 0.440 380 R N 0.504 120.957 120.500 -0.080 0.000 2.066 380 R HA -0.077 4.263 4.340 0.001 0.000 0.232 380 R C 2.348 178.536 176.300 -0.186 0.000 1.131 380 R CA 1.143 57.184 56.100 -0.099 0.000 0.955 380 R CB -0.487 29.764 30.300 -0.083 0.000 0.851 380 R HN -0.013 nan 8.270 nan 0.000 0.432 381 V N 1.280 121.043 119.914 -0.252 0.000 2.392 381 V HA -0.277 3.844 4.120 0.001 0.000 0.249 381 V C 2.461 178.199 176.094 -0.593 0.000 1.059 381 V CA 2.022 64.047 62.300 -0.458 0.000 1.051 381 V CB -0.767 30.678 31.823 -0.630 0.000 0.658 381 V HN 0.422 nan 8.190 nan 0.000 0.455 382 A N -0.521 122.006 122.820 -0.489 0.000 1.902 382 A HA -0.262 4.058 4.320 0.001 0.000 0.217 382 A C 2.326 179.659 177.584 -0.419 0.000 1.181 382 A CA 1.887 53.584 52.037 -0.565 0.000 0.623 382 A CB -0.513 18.360 19.000 -0.212 0.000 0.818 382 A HN 0.607 nan 8.150 nan 0.000 0.443 383 E N -0.825 119.240 120.200 -0.225 0.000 2.058 383 E HA -0.226 4.125 4.350 0.001 0.000 0.194 383 E C 1.993 178.497 176.600 -0.161 0.000 0.997 383 E CA 1.659 57.974 56.400 -0.142 0.000 0.801 383 E CB -0.180 29.503 29.700 -0.028 0.000 0.746 383 E HN 0.472 nan 8.360 nan 0.000 0.450 384 M N 0.398 119.902 119.600 -0.160 0.000 2.077 384 M HA -0.069 4.411 4.480 0.001 0.000 0.261 384 M C 2.502 178.727 176.300 -0.126 0.000 1.070 384 M CA 1.454 56.729 55.300 -0.043 0.000 1.125 384 M CB -1.407 31.068 32.600 -0.207 0.000 1.339 384 M HN 0.189 nan 8.290 nan 0.000 0.409 385 A N 0.115 122.611 122.820 -0.540 0.000 1.865 385 A HA -0.163 4.158 4.320 0.001 0.000 0.217 385 A C 2.052 179.451 177.584 -0.309 0.000 1.191 385 A CA 1.668 53.353 52.037 -0.586 0.000 0.623 385 A CB -1.239 17.154 19.000 -1.010 0.000 0.826 385 A HN 0.476 nan 8.150 nan 0.000 0.444 386 F N -0.481 119.335 119.950 -0.224 0.000 2.558 386 F HA -0.002 4.526 4.527 0.001 0.000 0.298 386 F C 2.101 177.767 175.800 -0.225 0.000 1.119 386 F CA 0.416 58.269 58.000 -0.246 0.000 1.451 386 F CB 0.006 38.813 39.000 -0.322 0.000 1.091 386 F HN 0.226 nan 8.300 nan 0.000 0.563 387 N N -1.252 117.358 118.700 -0.151 0.000 2.322 387 N HA -0.001 4.739 4.740 0.001 0.000 0.181 387 N C 0.258 175.481 175.510 -0.479 0.000 1.088 387 N CA 0.546 53.326 53.050 -0.449 0.000 0.885 387 N CB 0.196 38.053 38.487 -1.051 0.000 1.013 387 N HN 0.304 nan 8.380 nan 0.000 0.472 388 Y N 0.755 121.076 120.300 0.035 0.000 2.720 388 Y HA 0.205 4.755 4.550 0.001 0.000 0.277 388 Y C 0.278 176.233 175.900 0.092 0.000 1.144 388 Y CA -0.566 57.607 58.100 0.122 0.000 1.221 388 Y CB -0.131 38.473 38.460 0.240 0.000 1.163 388 Y HN -0.080 nan 8.280 nan 0.000 0.537 389 N N 0.346 119.141 118.700 0.159 0.000 2.740 389 N HA -0.256 4.485 4.740 0.001 0.000 0.248 389 N C -1.103 174.473 175.510 0.111 0.000 1.062 389 N CA 0.230 53.345 53.050 0.108 0.000 0.704 389 N CB -1.563 36.943 38.487 0.032 0.000 0.968 389 N HN 0.212 nan 8.380 nan 0.000 0.547 390 F N -0.111 119.902 119.950 0.106 0.000 2.456 390 F HA 0.393 4.920 4.527 0.001 0.000 0.358 390 F C 1.729 177.661 175.800 0.220 0.000 1.095 390 F CA 0.303 58.392 58.000 0.148 0.000 1.216 390 F CB 0.814 39.898 39.000 0.140 0.000 1.125 390 F HN 0.236 nan 8.300 nan 0.000 0.549 391 A N 2.986 125.995 122.820 0.314 0.000 2.119 391 A HA 0.449 4.769 4.320 0.001 0.000 0.216 391 A C 1.025 178.767 177.584 0.263 0.000 1.152 391 A CA 1.053 53.243 52.037 0.256 0.000 0.708 391 A CB -0.589 18.502 19.000 0.152 0.000 0.805 391 A HN 0.873 nan 8.150 nan 0.000 0.460 392 G N -2.139 106.879 108.800 0.363 0.000 2.616 392 G HA2 0.447 4.407 3.960 0.001 0.000 0.294 392 G HA3 0.447 4.407 3.960 0.001 0.000 0.294 392 G C -1.631 173.496 174.900 0.378 0.000 1.489 392 G CA -0.505 44.703 45.100 0.180 0.000 0.836 392 G HN 0.386 nan 8.290 nan 0.000 0.527 393 F N 1.264 121.261 119.950 0.079 0.000 2.529 393 F HA 0.762 5.289 4.527 0.001 0.000 0.320 393 F C -0.299 175.635 175.800 0.224 0.000 1.118 393 F CA -0.671 57.436 58.000 0.178 0.000 0.915 393 F CB 2.593 41.699 39.000 0.176 0.000 1.161 393 F HN 0.389 nan 8.300 nan 0.000 0.445 394 T N 7.645 121.792 114.554 -0.680 0.000 2.788 394 T HA 0.385 4.735 4.350 0.001 0.000 0.296 394 T C -0.932 173.315 174.700 -0.756 0.000 1.009 394 T CA -0.397 61.470 62.100 -0.387 0.000 0.949 394 T CB 0.845 69.688 68.868 -0.043 0.000 0.946 394 T HN 0.564 nan 8.240 nan 0.000 0.453 395 L N 4.852 125.852 121.223 -0.373 0.000 2.319 395 L HA 0.550 4.890 4.340 0.001 0.000 0.280 395 L C -0.629 176.212 176.870 -0.048 0.000 1.099 395 L CA -0.381 54.396 54.840 -0.105 0.000 0.828 395 L CB 0.439 42.605 42.059 0.179 0.000 1.150 395 L HN 0.638 nan 8.230 nan 0.000 0.442 396 L N 6.758 127.989 121.223 0.013 0.000 2.280 396 L HA 0.634 4.974 4.340 0.001 0.000 0.287 396 L C -0.530 176.379 176.870 0.066 0.000 1.023 396 L CA -0.299 54.554 54.840 0.023 0.000 0.819 396 L CB 0.488 42.557 42.059 0.018 0.000 1.212 396 L HN 0.861 nan 8.230 nan 0.000 0.420 397 R N 2.722 123.255 120.500 0.055 0.000 2.764 397 R HA 0.153 4.493 4.340 0.001 0.000 0.270 397 R C 0.164 176.493 176.300 0.048 0.000 1.014 397 R CA -0.563 55.564 56.100 0.046 0.000 0.904 397 R CB 1.079 31.420 30.300 0.068 0.000 1.236 397 R HN 0.583 nan 8.270 nan 0.000 0.466 398 Y N 1.902 122.134 120.300 -0.112 0.000 1.891 398 Y HA -0.523 4.027 4.550 0.001 0.000 0.206 398 Y C 2.351 178.135 175.900 -0.193 0.000 1.161 398 Y CA 3.175 61.177 58.100 -0.163 0.000 0.966 398 Y CB -0.098 38.315 38.460 -0.078 0.000 0.784 398 Y HN 0.687 nan 8.280 nan 0.000 0.549 399 Q N -0.361 119.533 119.800 0.157 0.000 2.217 399 Q HA -0.250 4.091 4.340 0.001 0.000 0.209 399 Q C 1.598 177.602 176.000 0.006 0.000 0.988 399 Q CA 1.982 57.806 55.803 0.035 0.000 0.878 399 Q CB -0.903 28.044 28.738 0.348 0.000 0.909 399 Q HN 0.619 nan 8.270 nan 0.000 0.424 400 D N 1.190 121.610 120.400 0.033 0.000 2.104 400 D HA -0.122 4.519 4.640 0.001 0.000 0.194 400 D C 2.186 178.512 176.300 0.043 0.000 0.994 400 D CA 2.202 56.240 54.000 0.063 0.000 0.830 400 D CB -0.026 40.821 40.800 0.078 0.000 0.959 400 D HN 0.429 nan 8.370 nan 0.000 0.452 401 V N -2.201 117.685 119.914 -0.047 0.000 2.949 401 V HA 0.087 4.208 4.120 0.001 0.000 0.245 401 V C 2.148 178.182 176.094 -0.099 0.000 1.086 401 V CA 0.277 62.561 62.300 -0.028 0.000 1.097 401 V CB -0.260 31.532 31.823 -0.051 0.000 0.762 401 V HN -0.095 nan 8.190 nan 0.000 0.470 402 M N 1.021 120.405 119.600 -0.359 0.000 2.202 402 M HA -0.008 4.472 4.480 0.001 0.000 0.262 402 M C 1.434 177.535 176.300 -0.332 0.000 1.063 402 M CA 1.748 56.738 55.300 -0.516 0.000 1.097 402 M CB -0.828 31.080 32.600 -1.154 0.000 1.382 402 M HN 0.581 nan 8.290 nan 0.000 0.413 403 Y N -1.662 118.662 120.300 0.040 0.000 2.681 403 Y HA 0.370 4.920 4.550 0.001 0.000 0.267 403 Y C 0.287 176.230 175.900 0.072 0.000 1.166 403 Y CA -0.874 57.259 58.100 0.056 0.000 1.209 403 Y CB 0.169 38.660 38.460 0.053 0.000 1.161 403 Y HN 0.072 nan 8.280 nan 0.000 0.534 404 N N 0.903 119.715 118.700 0.188 0.000 2.621 404 N HA 0.089 4.829 4.740 0.001 0.000 0.271 404 N C -0.360 175.263 175.510 0.190 0.000 1.181 404 N CA -0.038 53.113 53.050 0.169 0.000 0.805 404 N CB 0.431 39.008 38.487 0.151 0.000 1.351 404 N HN 0.254 nan 8.380 nan 0.000 0.539 405 N N 0.466 119.285 118.700 0.199 0.000 2.166 405 N HA -0.115 4.626 4.740 0.001 0.000 0.186 405 N C 0.976 176.611 175.510 0.208 0.000 1.019 405 N CA 1.137 54.337 53.050 0.249 0.000 0.856 405 N CB 0.375 38.987 38.487 0.208 0.000 0.993 405 N HN 0.403 nan 8.380 nan 0.000 0.426 406 S N 1.328 117.126 115.700 0.162 0.000 2.356 406 S HA -0.098 4.372 4.470 0.001 0.000 0.223 406 S C 1.944 176.646 174.600 0.170 0.000 1.032 406 S CA 0.701 58.987 58.200 0.144 0.000 1.005 406 S CB -0.286 62.983 63.200 0.116 0.000 0.867 406 S HN 0.182 nan 8.310 nan 0.000 0.449 407 L N 1.069 122.408 121.223 0.193 0.000 2.093 407 L HA 0.043 4.383 4.340 0.001 0.000 0.208 407 L C 2.279 179.322 176.870 0.288 0.000 1.085 407 L CA 1.505 56.509 54.840 0.273 0.000 0.755 407 L CB -0.598 41.613 42.059 0.254 0.000 0.904 407 L HN 0.275 nan 8.230 nan 0.000 0.435 408 M N -0.721 119.005 119.600 0.209 0.000 2.117 408 M HA -0.058 4.423 4.480 0.001 0.000 0.262 408 M C 2.044 178.409 176.300 0.109 0.000 1.065 408 M CA 2.076 57.464 55.300 0.147 0.000 1.114 408 M CB -1.202 31.478 32.600 0.135 0.000 1.361 408 M HN 0.182 nan 8.290 nan 0.000 0.408 409 G N -0.314 108.558 108.800 0.120 0.000 2.408 409 G HA2 -0.192 3.769 3.960 0.001 0.000 0.217 409 G HA3 -0.192 3.769 3.960 0.001 0.000 0.217 409 G C 1.625 176.551 174.900 0.043 0.000 1.150 409 G CA 0.829 45.973 45.100 0.073 0.000 0.776 409 G HN 0.533 nan 8.290 nan 0.000 0.542 410 K N -0.570 119.884 120.400 0.090 0.000 2.148 410 K HA 0.033 4.353 4.320 0.001 0.000 0.204 410 K C 2.079 178.609 176.600 -0.117 0.000 1.050 410 K CA 0.833 57.158 56.287 0.064 0.000 0.942 410 K CB -0.255 32.373 32.500 0.213 0.000 0.724 410 K HN 0.352 nan 8.250 nan 0.000 0.446 411 F N 2.521 122.260 119.950 -0.352 0.000 2.146 411 F HA -0.182 4.346 4.527 0.001 0.000 0.298 411 F C 2.303 177.861 175.800 -0.403 0.000 1.096 411 F CA 1.466 59.064 58.000 -0.670 0.000 1.275 411 F CB 0.014 38.672 39.000 -0.570 0.000 1.008 411 F HN -0.171 nan 8.300 nan 0.000 0.480 412 K N 0.232 120.576 120.400 -0.093 0.000 2.032 412 K HA -0.291 4.030 4.320 0.001 0.000 0.209 412 K C 1.960 178.418 176.600 -0.237 0.000 1.048 412 K CA 2.204 58.397 56.287 -0.157 0.000 0.927 412 K CB -0.616 31.820 32.500 -0.107 0.000 0.712 412 K HN 0.372 nan 8.250 nan 0.000 0.441 413 D N 0.216 120.507 120.400 -0.183 0.000 2.084 413 D HA -0.160 4.481 4.640 0.001 0.000 0.194 413 D C 2.010 178.187 176.300 -0.204 0.000 0.990 413 D CA 1.477 55.384 54.000 -0.156 0.000 0.826 413 D CB -0.010 40.736 40.800 -0.091 0.000 0.971 413 D HN 0.278 nan 8.370 nan 0.000 0.453 414 L N -0.792 120.273 121.223 -0.263 0.000 2.102 414 L HA 0.051 4.391 4.340 0.001 0.000 0.202 414 L C 2.297 178.989 176.870 -0.296 0.000 1.076 414 L CA 0.610 55.303 54.840 -0.246 0.000 0.761 414 L CB -0.122 41.810 42.059 -0.211 0.000 0.921 414 L HN 0.109 nan 8.230 nan 0.000 0.444 415 L N -1.357 119.475 121.223 -0.651 0.000 2.642 415 L HA 0.241 4.581 4.340 0.001 0.000 0.233 415 L C 1.488 178.038 176.870 -0.532 0.000 1.077 415 L CA 0.035 54.470 54.840 -0.675 0.000 0.879 415 L CB -0.078 41.287 42.059 -1.157 0.000 1.151 415 L HN 0.157 nan 8.230 nan 0.000 0.495 416 G N 1.903 110.297 108.800 -0.678 0.000 3.541 416 G HA2 0.379 4.339 3.960 0.001 0.000 0.253 416 G HA3 0.379 4.339 3.960 0.001 0.000 0.253 416 G C 0.030 174.833 174.900 -0.161 0.000 1.017 416 G CA -0.010 44.903 45.100 -0.311 0.000 1.832 416 G HN 0.028 nan 8.290 nan 0.000 0.649 417 V N -2.027 117.857 119.914 -0.050 0.000 2.850 417 V HA 0.815 4.935 4.120 0.001 0.000 0.315 417 V C -0.068 176.024 176.094 -0.004 0.000 1.064 417 V CA -0.859 61.397 62.300 -0.074 0.000 0.979 417 V CB 1.916 33.623 31.823 -0.193 0.000 1.039 417 V HN 0.030 nan 8.190 nan 0.000 0.452 418 T N 4.790 119.303 114.554 -0.067 0.000 2.788 418 T HA 0.476 4.826 4.350 0.001 0.000 0.296 418 T C -2.692 171.957 174.700 -0.085 0.000 1.009 418 T CA -0.898 61.169 62.100 -0.055 0.000 0.949 418 T CB 1.290 70.119 68.868 -0.065 0.000 0.946 418 T HN 0.787 nan 8.240 nan 0.000 0.453 419 P HA 0.265 nan 4.420 nan 0.000 0.276 419 P C -0.680 176.567 177.300 -0.089 0.000 1.253 419 P CA -0.278 62.767 63.100 -0.092 0.000 0.766 419 P CB 1.120 32.799 31.700 -0.035 0.000 0.845 420 V N 5.494 125.338 119.914 -0.118 0.000 2.680 420 V HA 0.480 4.600 4.120 0.001 0.000 0.309 420 V C -0.218 175.820 176.094 -0.093 0.000 1.052 420 V CA -1.283 60.955 62.300 -0.104 0.000 0.908 420 V CB 2.109 33.852 31.823 -0.132 0.000 1.001 420 V HN 0.459 nan 8.190 nan 0.000 0.431 421 M N 6.373 125.937 119.600 -0.060 0.000 2.200 421 M HA 0.475 4.955 4.480 0.001 0.000 0.355 421 M C -0.561 175.729 176.300 -0.016 0.000 1.283 421 M CA 0.806 56.086 55.300 -0.034 0.000 1.124 421 M CB 0.469 33.059 32.600 -0.018 0.000 1.625 421 M HN 0.700 nan 8.290 nan 0.000 0.463 422 Q N 2.911 122.721 119.800 0.016 0.000 2.416 422 Q HA 0.466 4.806 4.340 0.001 0.000 0.281 422 Q C -1.258 174.809 176.000 0.112 0.000 1.067 422 Q CA -0.588 55.275 55.803 0.100 0.000 0.809 422 Q CB 2.219 31.059 28.738 0.170 0.000 1.418 422 Q HN 0.687 nan 8.270 nan 0.000 0.411 423 T N 2.027 116.669 114.554 0.147 0.000 2.758 423 T HA 0.487 4.838 4.350 0.001 0.000 0.285 423 T C 0.135 174.891 174.700 0.094 0.000 0.981 423 T CA -0.450 61.709 62.100 0.097 0.000 0.965 423 T CB 0.372 69.287 68.868 0.078 0.000 0.927 423 T HN 0.247 nan 8.240 nan 0.000 0.448 424 I N 4.450 125.049 120.570 0.048 0.000 2.315 424 I HA 0.365 4.535 4.170 0.001 0.000 0.291 424 I C -0.098 176.066 176.117 0.079 0.000 1.006 424 I CA -0.692 60.620 61.300 0.019 0.000 1.265 424 I CB 1.115 39.058 38.000 -0.095 0.000 1.387 424 I HN 0.308 nan 8.210 nan 0.000 0.475 425 V N 7.452 127.434 119.914 0.114 0.000 2.448 425 V HA 0.482 4.602 4.120 0.001 0.000 0.295 425 V C -0.006 176.199 176.094 0.184 0.000 1.025 425 V CA -0.712 61.668 62.300 0.133 0.000 0.859 425 V CB 2.412 34.289 31.823 0.091 0.000 0.988 425 V HN 0.418 nan 8.190 nan 0.000 0.431 426 V N 5.208 125.256 119.914 0.224 0.000 2.487 426 V HA 0.564 4.685 4.120 0.001 0.000 0.298 426 V C -0.135 176.124 176.094 0.275 0.000 1.028 426 V CA -0.908 61.553 62.300 0.268 0.000 0.860 426 V CB 1.903 33.919 31.823 0.321 0.000 0.991 426 V HN 0.736 nan 8.190 nan 0.000 0.427 427 K N 2.998 123.541 120.400 0.239 0.000 2.123 427 K HA 0.493 4.813 4.320 0.001 0.000 0.248 427 K C 0.212 176.957 176.600 0.241 0.000 0.969 427 K CA -0.683 55.730 56.287 0.210 0.000 0.882 427 K CB 0.932 33.518 32.500 0.143 0.000 1.080 427 K HN 0.698 nan 8.250 nan 0.000 0.441 428 N N -0.621 118.194 118.700 0.192 0.000 2.758 428 N HA -0.150 4.591 4.740 0.001 0.000 0.248 428 N C -0.767 174.777 175.510 0.057 0.000 1.076 428 N CA 0.442 53.580 53.050 0.147 0.000 0.696 428 N CB -1.714 36.872 38.487 0.165 0.000 0.979 428 N HN 0.234 nan 8.380 nan 0.000 0.550 429 V N 1.862 121.768 119.914 -0.014 0.000 2.389 429 V HA 0.182 4.302 4.120 0.001 0.000 0.264 429 V C -1.217 174.600 176.094 -0.461 0.000 1.049 429 V CA -0.985 61.023 62.300 -0.486 0.000 0.932 429 V CB 1.119 32.656 31.823 -0.476 0.000 1.011 429 V HN 0.087 nan 8.190 nan 0.000 0.475 430 P HA 0.094 nan 4.420 nan 0.000 0.235 430 P C 0.277 177.375 177.300 -0.337 0.000 1.765 430 P CA -0.076 62.804 63.100 -0.367 0.000 1.034 430 P CB -0.458 31.051 31.700 -0.319 0.000 1.984 431 T N -0.868 113.528 114.554 -0.263 0.000 2.899 431 T HA 0.452 4.803 4.350 0.001 0.000 0.284 431 T C 0.283 174.913 174.700 -0.117 0.000 1.004 431 T CA -0.349 61.624 62.100 -0.212 0.000 1.043 431 T CB 0.974 69.758 68.868 -0.141 0.000 1.013 431 T HN 0.037 nan 8.240 nan 0.000 0.518 432 T N 1.173 115.668 114.554 -0.099 0.000 2.908 432 T HA 0.496 4.847 4.350 0.001 0.000 0.290 432 T C 0.398 175.071 174.700 -0.044 0.000 1.034 432 T CA -0.775 61.286 62.100 -0.065 0.000 1.010 432 T CB 0.847 69.680 68.868 -0.058 0.000 1.068 432 T HN 0.614 nan 8.240 nan 0.000 0.481 433 I N 2.293 122.842 120.570 -0.035 0.000 2.821 433 I HA 0.193 4.363 4.170 0.001 0.000 0.294 433 I C 1.545 177.656 176.117 -0.011 0.000 1.210 433 I CA 1.185 62.472 61.300 -0.022 0.000 1.430 433 I CB -0.117 37.870 38.000 -0.022 0.000 1.356 433 I HN 1.067 nan 8.210 nan 0.000 0.563 434 G N 4.115 112.918 108.800 0.006 0.000 2.232 434 G HA2 -0.200 3.761 3.960 0.001 0.000 0.226 434 G HA3 -0.200 3.761 3.960 0.001 0.000 0.226 434 G C -0.074 174.829 174.900 0.006 0.000 0.996 434 G CA -0.490 44.617 45.100 0.012 0.000 0.626 434 G HN 0.578 nan 8.290 nan 0.000 0.509 435 D N 1.903 122.292 120.400 -0.019 0.000 2.304 435 D HA 0.547 5.187 4.640 0.001 0.000 0.250 435 D C 0.798 177.037 176.300 -0.102 0.000 1.107 435 D CA 1.085 55.037 54.000 -0.080 0.000 0.885 435 D CB 1.379 42.088 40.800 -0.152 0.000 1.192 435 D HN 0.465 nan 8.370 nan 0.000 0.436 436 T N -1.679 112.782 114.554 -0.156 0.000 2.887 436 T HA 0.638 4.989 4.350 0.001 0.000 0.288 436 T C -0.187 174.216 174.700 -0.495 0.000 1.021 436 T CA -0.888 61.070 62.100 -0.236 0.000 1.000 436 T CB 1.278 70.129 68.868 -0.028 0.000 1.034 436 T HN 0.005 nan 8.240 nan 0.000 0.467 437 V N 2.628 122.022 119.914 -0.868 0.000 2.547 437 V HA 0.640 4.761 4.120 0.001 0.000 0.299 437 V C -1.120 174.516 176.094 -0.763 0.000 1.040 437 V CA -0.664 61.145 62.300 -0.818 0.000 0.913 437 V CB 0.911 32.059 31.823 -1.124 0.000 0.992 437 V HN 0.930 nan 8.190 nan 0.000 0.449 438 Y N 3.312 123.166 120.300 -0.744 0.000 2.644 438 Y HA 0.768 5.318 4.550 0.001 0.000 0.338 438 Y C -0.086 175.524 175.900 -0.483 0.000 1.119 438 Y CA -1.037 56.647 58.100 -0.694 0.000 1.060 438 Y CB 2.024 39.845 38.460 -1.065 0.000 1.294 438 Y HN 0.650 nan 8.280 nan 0.000 0.472 439 I N -1.215 119.385 120.570 0.049 0.000 2.828 439 I HA 0.928 5.098 4.170 0.001 0.000 0.302 439 I C -0.965 175.371 176.117 0.366 0.000 1.101 439 I CA -0.625 60.832 61.300 0.262 0.000 1.031 439 I CB 2.631 40.745 38.000 0.190 0.000 1.231 439 I HN 0.543 nan 8.210 nan 0.000 0.427 440 T N 2.379 117.202 114.554 0.448 0.000 2.923 440 T HA 0.831 5.182 4.350 0.001 0.000 0.311 440 T C -0.645 174.026 174.700 -0.049 0.000 1.183 440 T CA -0.127 62.141 62.100 0.280 0.000 1.020 440 T CB 1.710 70.849 68.868 0.451 0.000 1.165 440 T HN 1.245 nan 8.240 nan 0.000 0.482 441 G N 1.875 110.390 108.800 -0.475 0.000 2.788 441 G HA2 0.425 4.386 3.960 0.001 0.000 0.293 441 G HA3 0.425 4.386 3.960 0.001 0.000 0.293 441 G C 0.638 174.679 174.900 -1.432 0.000 1.392 441 G CA -0.205 44.222 45.100 -1.122 0.000 0.810 441 G HN 0.687 nan 8.290 nan 0.000 0.508 442 N N -0.282 117.705 118.700 -1.189 0.000 2.120 442 N HA -0.091 4.650 4.740 0.001 0.000 0.188 442 N C 0.849 176.184 175.510 -0.292 0.000 1.024 442 N CA 0.789 53.466 53.050 -0.621 0.000 0.852 442 N CB -0.283 38.173 38.487 -0.052 0.000 1.003 442 N HN 0.463 nan 8.380 nan 0.000 0.424 443 R N -0.345 120.014 120.500 -0.235 0.000 2.679 443 R HA 0.380 4.721 4.340 0.001 0.000 0.269 443 R C 1.262 177.476 176.300 -0.142 0.000 1.076 443 R CA 0.218 56.225 56.100 -0.155 0.000 1.160 443 R CB 0.363 30.565 30.300 -0.165 0.000 1.054 443 R HN 0.273 nan 8.270 nan 0.000 0.507 444 A N 1.933 124.708 122.820 -0.074 0.000 2.019 444 A HA -0.168 4.152 4.320 0.001 0.000 0.219 444 A C 1.605 179.159 177.584 -0.051 0.000 1.164 444 A CA 1.436 53.458 52.037 -0.024 0.000 0.644 444 A CB -0.240 18.798 19.000 0.063 0.000 0.805 444 A HN 0.785 nan 8.150 nan 0.000 0.449 445 E N -0.516 119.588 120.200 -0.160 0.000 2.268 445 E HA -0.034 4.316 4.350 0.001 0.000 0.195 445 E C 1.023 177.511 176.600 -0.187 0.000 0.995 445 E CA 0.727 56.966 56.400 -0.268 0.000 0.836 445 E CB -0.144 29.258 29.700 -0.497 0.000 0.763 445 E HN 0.582 nan 8.360 nan 0.000 0.491 446 L N -1.138 119.981 121.223 -0.173 0.000 2.700 446 L HA 0.351 4.691 4.340 0.001 0.000 0.234 446 L C 1.212 178.032 176.870 -0.083 0.000 1.156 446 L CA 0.361 55.114 54.840 -0.145 0.000 0.946 446 L CB 0.554 42.494 42.059 -0.198 0.000 1.216 446 L HN 0.226 nan 8.230 nan 0.000 0.493 447 G N -1.538 107.231 108.800 -0.052 0.000 2.175 447 G HA2 -0.314 3.646 3.960 0.001 0.000 0.244 447 G HA3 -0.314 3.646 3.960 0.001 0.000 0.244 447 G C 0.669 175.635 174.900 0.109 0.000 0.982 447 G CA 0.039 45.184 45.100 0.076 0.000 0.641 447 G HN 0.159 nan 8.290 nan 0.000 0.527 448 S N -1.726 113.950 115.700 -0.039 0.000 3.559 448 S HA -0.289 4.181 4.470 0.001 0.000 0.369 448 S C 1.136 175.808 174.600 0.119 0.000 0.987 448 S CA 1.751 59.932 58.200 -0.030 0.000 1.187 448 S CB -1.992 61.257 63.200 0.081 0.000 0.914 448 S HN 1.799 nan 8.310 nan 0.000 0.480 449 W N -2.028 119.339 121.300 0.113 0.000 2.323 449 W HA -0.264 4.397 4.660 0.001 0.000 0.261 449 W C 0.361 176.937 176.519 0.094 0.000 1.029 449 W CA 0.547 57.952 57.345 0.100 0.000 0.499 449 W CB -1.534 27.944 29.460 0.030 0.000 2.045 449 W HN 0.612 nan 8.180 nan 0.000 1.374 450 D N 0.377 120.941 120.400 0.273 0.000 2.389 450 D HA 0.273 4.914 4.640 0.001 0.000 0.247 450 D C 1.342 177.707 176.300 0.109 0.000 1.128 450 D CA 1.460 55.551 54.000 0.151 0.000 0.884 450 D CB 1.123 41.981 40.800 0.096 0.000 1.194 450 D HN 0.075 nan 8.370 nan 0.000 0.441 451 T N -0.413 114.130 114.554 -0.019 0.000 2.975 451 T HA 0.168 4.518 4.350 0.001 0.000 0.257 451 T C 1.371 176.004 174.700 -0.112 0.000 1.003 451 T CA -0.166 61.839 62.100 -0.158 0.000 0.932 451 T CB 0.154 68.697 68.868 -0.542 0.000 1.087 451 T HN 0.174 nan 8.240 nan 0.000 0.512 452 K N 2.066 122.399 120.400 -0.112 0.000 1.975 452 K HA 0.037 4.358 4.320 0.001 0.000 0.210 452 K C 2.441 178.964 176.600 -0.129 0.000 1.041 452 K CA 1.764 57.977 56.287 -0.123 0.000 0.942 452 K CB -0.059 32.366 32.500 -0.125 0.000 0.729 452 K HN 0.617 nan 8.250 nan 0.000 0.439 453 Q N -1.851 117.833 119.800 -0.194 0.000 2.245 453 Q HA 0.117 4.458 4.340 0.001 0.000 0.236 453 Q C 0.638 176.652 176.000 0.023 0.000 0.842 453 Q CA 0.140 55.852 55.803 -0.151 0.000 0.945 453 Q CB 0.411 29.010 28.738 -0.231 0.000 1.122 453 Q HN 0.205 nan 8.270 nan 0.000 0.506 454 Y N 1.670 121.967 120.300 -0.004 0.000 2.458 454 Y HA 0.369 4.919 4.550 0.001 0.000 0.256 454 Y C -1.815 174.114 175.900 0.049 0.000 1.159 454 Y CA -2.616 55.481 58.100 -0.006 0.000 1.261 454 Y CB -0.593 37.859 38.460 -0.013 0.000 1.119 454 Y HN 0.112 nan 8.280 nan 0.000 0.524 455 P HA 0.046 nan 4.420 nan 0.000 0.270 455 P C -0.068 177.413 177.300 0.302 0.000 1.223 455 P CA 0.394 63.668 63.100 0.291 0.000 0.785 455 P CB 1.550 33.458 31.700 0.347 0.000 0.923 456 I N 1.402 122.118 120.570 0.243 0.000 2.331 456 I HA 0.222 4.392 4.170 0.001 0.000 0.292 456 I C 1.094 177.216 176.117 0.009 0.000 0.998 456 I CA -0.583 60.787 61.300 0.117 0.000 1.267 456 I CB 0.918 38.933 38.000 0.024 0.000 1.386 456 I HN 0.342 nan 8.210 nan 0.000 0.476 457 Q N 6.232 125.920 119.800 -0.187 0.000 2.314 457 Q HA 0.475 4.815 4.340 0.001 0.000 0.258 457 Q C -1.225 174.347 176.000 -0.713 0.000 0.954 457 Q CA -0.337 55.008 55.803 -0.764 0.000 0.890 457 Q CB 1.117 29.363 28.738 -0.820 0.000 1.210 457 Q HN 0.584 nan 8.270 nan 0.000 0.410 458 L N 3.226 124.003 121.223 -0.743 0.000 2.332 458 L HA 0.542 4.882 4.340 0.001 0.000 0.269 458 L C -1.040 175.532 176.870 -0.497 0.000 1.016 458 L CA -1.035 53.551 54.840 -0.423 0.000 0.809 458 L CB 1.136 43.153 42.059 -0.069 0.000 1.280 458 L HN 0.690 nan 8.230 nan 0.000 0.447 459 Y N -1.039 119.388 120.300 0.212 0.000 2.536 459 Y HA 0.313 4.863 4.550 0.001 0.000 0.347 459 Y C -0.661 175.127 175.900 -0.188 0.000 1.000 459 Y CA -0.745 57.413 58.100 0.096 0.000 1.051 459 Y CB 1.648 40.099 38.460 -0.015 0.000 1.259 459 Y HN 0.291 nan 8.280 nan 0.000 0.468 460 Y N 1.987 121.845 120.300 -0.738 0.000 2.393 460 Y HA 0.231 4.782 4.550 0.001 0.000 0.338 460 Y C -0.401 175.225 175.900 -0.457 0.000 1.029 460 Y CA -0.859 56.590 58.100 -1.084 0.000 1.239 460 Y CB 0.636 38.199 38.460 -1.495 0.000 1.170 460 Y HN 0.628 nan 8.280 nan 0.000 0.515 461 D N 3.772 123.695 120.400 -0.796 0.000 2.456 461 D HA 0.122 4.762 4.640 0.001 0.000 0.219 461 D C 0.819 176.593 176.300 -0.876 0.000 1.126 461 D CA 0.141 53.796 54.000 -0.574 0.000 0.890 461 D CB 0.782 41.400 40.800 -0.304 0.000 1.025 461 D HN 0.623 nan 8.370 nan 0.000 0.511 462 S N 3.114 118.386 115.700 -0.714 0.000 2.419 462 S HA -0.289 4.181 4.470 0.001 0.000 0.235 462 S C 1.877 176.316 174.600 -0.268 0.000 1.019 462 S CA 0.783 58.691 58.200 -0.487 0.000 0.982 462 S CB -0.446 62.692 63.200 -0.104 0.000 0.789 462 S HN 0.684 nan 8.310 nan 0.000 0.490 463 H N 1.420 120.337 119.070 -0.254 0.000 2.363 463 H HA 0.109 4.665 4.556 0.001 0.000 0.301 463 H C 1.373 176.609 175.328 -0.152 0.000 1.074 463 H CA 1.681 57.634 56.048 -0.159 0.000 1.354 463 H CB -0.081 29.608 29.762 -0.122 0.000 1.397 463 H HN 0.496 nan 8.280 nan 0.000 0.516 464 S N 0.452 116.063 115.700 -0.149 0.000 2.535 464 S HA -0.035 4.436 4.470 0.001 0.000 0.214 464 S C 0.359 174.853 174.600 -0.177 0.000 0.980 464 S CA 0.249 58.368 58.200 -0.136 0.000 0.907 464 S CB -0.017 63.154 63.200 -0.047 0.000 0.790 464 S HN 0.558 nan 8.310 nan 0.000 0.510 465 N N 2.391 120.905 118.700 -0.311 0.000 2.681 465 N HA -0.156 4.584 4.740 0.001 0.000 0.259 465 N C -1.370 174.076 175.510 -0.107 0.000 1.066 465 N CA 1.157 54.058 53.050 -0.248 0.000 0.717 465 N CB -1.388 37.080 38.487 -0.031 0.000 0.885 465 N HN 0.628 nan 8.380 nan 0.000 0.547 466 D N -1.602 118.624 120.400 -0.289 0.000 2.768 466 D HA 0.576 5.216 4.640 0.001 0.000 0.327 466 D C -1.129 175.100 176.300 -0.120 0.000 1.302 466 D CA -0.597 53.397 54.000 -0.009 0.000 0.897 466 D CB -0.164 40.665 40.800 0.049 0.000 1.420 466 D HN 0.125 nan 8.370 nan 0.000 0.494 467 W N 0.272 121.622 121.300 0.083 0.000 2.475 467 W HA 0.669 5.330 4.660 0.001 0.000 0.317 467 W C 0.351 176.893 176.519 0.039 0.000 1.046 467 W CA -0.525 56.863 57.345 0.072 0.000 1.215 467 W CB 1.587 31.083 29.460 0.059 0.000 1.335 467 W HN 0.551 nan 8.180 nan 0.000 0.471 468 R N 2.034 122.649 120.500 0.193 0.000 2.781 468 R HA 0.985 5.326 4.340 0.001 0.000 0.269 468 R C -0.692 175.684 176.300 0.127 0.000 1.025 468 R CA -1.375 54.803 56.100 0.131 0.000 0.914 468 R CB 1.729 32.074 30.300 0.074 0.000 1.236 468 R HN 0.601 nan 8.270 nan 0.000 0.465 469 G N 0.309 109.166 108.800 0.095 0.000 2.732 469 G HA2 0.291 4.251 3.960 0.001 0.000 0.296 469 G HA3 0.291 4.251 3.960 0.001 0.000 0.296 469 G C -1.780 173.161 174.900 0.069 0.000 1.448 469 G CA -1.123 44.043 45.100 0.109 0.000 0.911 469 G HN 0.555 nan 8.290 nan 0.000 0.528 470 N N 0.342 119.085 118.700 0.073 0.000 2.482 470 N HA 0.419 5.159 4.740 0.001 0.000 0.242 470 N C -0.196 175.331 175.510 0.028 0.000 1.100 470 N CA -0.213 52.864 53.050 0.044 0.000 0.946 470 N CB 1.716 40.222 38.487 0.033 0.000 1.227 470 N HN 0.270 nan 8.380 nan 0.000 0.508 471 V N 2.400 122.319 119.914 0.008 0.000 2.472 471 V HA 0.296 4.416 4.120 0.001 0.000 0.290 471 V C 0.257 176.327 176.094 -0.041 0.000 1.037 471 V CA -0.906 61.379 62.300 -0.025 0.000 0.908 471 V CB 1.808 33.592 31.823 -0.065 0.000 0.985 471 V HN 0.219 nan 8.190 nan 0.000 0.454 472 V N 6.190 126.068 119.914 -0.060 0.000 2.385 472 V HA 0.354 4.474 4.120 0.001 0.000 0.269 472 V C -0.078 175.932 176.094 -0.140 0.000 1.043 472 V CA -0.300 61.950 62.300 -0.085 0.000 0.906 472 V CB 0.873 32.654 31.823 -0.070 0.000 0.995 472 V HN 0.468 nan 8.190 nan 0.000 0.467 473 L N 7.253 128.380 121.223 -0.161 0.000 2.313 473 L HA 0.678 5.018 4.340 0.001 0.000 0.268 473 L C -2.368 174.350 176.870 -0.252 0.000 1.010 473 L CA -2.515 52.197 54.840 -0.214 0.000 0.814 473 L CB 2.009 43.954 42.059 -0.191 0.000 1.304 473 L HN 0.359 nan 8.230 nan 0.000 0.441 474 P HA 0.213 nan 4.420 nan 0.000 0.287 474 P C -0.775 176.380 177.300 -0.242 0.000 1.294 474 P CA -0.395 62.526 63.100 -0.298 0.000 0.776 474 P CB 0.963 32.448 31.700 -0.359 0.000 0.889 475 A N 3.921 126.615 122.820 -0.209 0.000 2.483 475 A HA 0.068 4.389 4.320 0.001 0.000 0.238 475 A C 0.848 178.324 177.584 -0.180 0.000 1.070 475 A CA 0.017 51.933 52.037 -0.202 0.000 0.770 475 A CB -0.766 18.139 19.000 -0.159 0.000 1.008 475 A HN 0.697 nan 8.150 nan 0.000 0.497 476 E N -0.815 119.273 120.200 -0.187 0.000 2.722 476 E HA -0.191 4.160 4.350 0.001 0.000 0.265 476 E C -0.381 176.145 176.600 -0.124 0.000 1.081 476 E CA 0.791 57.105 56.400 -0.143 0.000 0.781 476 E CB -0.973 28.663 29.700 -0.107 0.000 1.372 476 E HN 0.578 nan 8.360 nan 0.000 0.423 477 R N 0.607 121.022 120.500 -0.142 0.000 2.637 477 R HA 0.366 4.706 4.340 0.001 0.000 0.291 477 R C -0.183 176.071 176.300 -0.077 0.000 0.963 477 R CA -1.072 54.962 56.100 -0.111 0.000 0.901 477 R CB 0.935 31.151 30.300 -0.140 0.000 1.160 477 R HN -0.038 nan 8.270 nan 0.000 0.457 478 N N 2.541 121.222 118.700 -0.032 0.000 2.497 478 N HA 0.279 5.019 4.740 0.001 0.000 0.271 478 N C 0.104 175.635 175.510 0.034 0.000 1.142 478 N CA -0.024 53.041 53.050 0.024 0.000 0.965 478 N CB 0.679 39.188 38.487 0.037 0.000 1.077 478 N HN 0.492 nan 8.380 nan 0.000 0.462 479 I N -2.101 118.530 120.570 0.102 0.000 2.828 479 I HA 0.608 4.779 4.170 0.001 0.000 0.302 479 I C -0.720 175.510 176.117 0.188 0.000 1.101 479 I CA -0.824 60.538 61.300 0.103 0.000 1.031 479 I CB 2.547 40.597 38.000 0.083 0.000 1.231 479 I HN 0.179 nan 8.210 nan 0.000 0.427 480 E N 4.726 125.007 120.200 0.135 0.000 2.246 480 E HA 0.539 4.890 4.350 0.001 0.000 0.266 480 E C -1.642 175.024 176.600 0.110 0.000 0.880 480 E CA -0.502 55.990 56.400 0.155 0.000 0.762 480 E CB 2.686 32.506 29.700 0.200 0.000 1.180 480 E HN 0.634 nan 8.360 nan 0.000 0.416 481 F N -0.155 119.787 119.950 -0.014 0.000 2.664 481 F HA 0.759 5.286 4.527 0.001 0.000 0.317 481 F C -1.122 174.783 175.800 0.176 0.000 1.108 481 F CA -1.110 56.861 58.000 -0.049 0.000 0.957 481 F CB 1.993 40.931 39.000 -0.105 0.000 1.365 481 F HN 0.134 nan 8.300 nan 0.000 0.475 482 K N 1.203 121.847 120.400 0.408 0.000 2.542 482 K HA 0.745 5.065 4.320 0.001 0.000 0.259 482 K C -1.434 175.481 176.600 0.525 0.000 0.932 482 K CA -0.877 55.625 56.287 0.360 0.000 0.820 482 K CB 2.422 35.205 32.500 0.470 0.000 1.345 482 K HN 1.046 nan 8.250 nan 0.000 0.432 483 A N 2.601 125.620 122.820 0.331 0.000 2.302 483 A HA 0.804 5.125 4.320 0.001 0.000 0.285 483 A C -0.910 176.866 177.584 0.320 0.000 1.105 483 A CA -0.331 51.889 52.037 0.305 0.000 0.816 483 A CB 0.004 19.161 19.000 0.263 0.000 1.067 483 A HN 0.628 nan 8.150 nan 0.000 0.489 484 F N -0.838 119.175 119.950 0.105 0.000 2.654 484 F HA 0.738 5.265 4.527 0.001 0.000 0.308 484 F C -1.244 174.575 175.800 0.031 0.000 1.108 484 F CA -1.234 56.736 58.000 -0.051 0.000 0.957 484 F CB 1.015 39.493 39.000 -0.868 0.000 1.309 484 F HN 0.399 nan 8.300 nan 0.000 0.446 485 I N 2.606 123.262 120.570 0.143 0.000 2.385 485 I HA 0.400 4.570 4.170 0.001 0.000 0.294 485 I C -0.469 175.628 176.117 -0.033 0.000 0.988 485 I CA -0.822 60.409 61.300 -0.116 0.000 1.265 485 I CB 1.892 39.770 38.000 -0.204 0.000 1.388 485 I HN 0.600 nan 8.210 nan 0.000 0.480 486 K N 4.091 124.447 120.400 -0.074 0.000 2.358 486 K HA 0.416 4.737 4.320 0.001 0.000 0.260 486 K C -0.548 176.035 176.600 -0.028 0.000 0.956 486 K CA -0.446 55.835 56.287 -0.010 0.000 0.834 486 K CB 1.799 34.304 32.500 0.008 0.000 1.102 486 K HN 0.597 nan 8.250 nan 0.000 0.431 487 S N 1.807 117.493 115.700 -0.023 0.000 2.589 487 S HA -0.018 4.453 4.470 0.001 0.000 0.265 487 S C 1.337 175.933 174.600 -0.006 0.000 1.342 487 S CA -0.353 57.834 58.200 -0.022 0.000 1.005 487 S CB 1.028 64.218 63.200 -0.016 0.000 0.909 487 S HN 0.664 nan 8.310 nan 0.000 0.555 488 K N 1.328 121.727 120.400 -0.003 0.000 2.074 488 K HA -0.243 4.077 4.320 0.001 0.000 0.209 488 K C 1.120 177.727 176.600 0.013 0.000 1.048 488 K CA 2.238 58.531 56.287 0.010 0.000 0.926 488 K CB -0.547 31.957 32.500 0.007 0.000 0.713 488 K HN 0.796 nan 8.250 nan 0.000 0.444 489 D N -1.724 118.680 120.400 0.006 0.000 2.378 489 D HA 0.023 4.663 4.640 0.001 0.000 0.227 489 D C 0.955 177.257 176.300 0.004 0.000 1.012 489 D CA 0.783 54.787 54.000 0.006 0.000 0.905 489 D CB 0.125 40.927 40.800 0.003 0.000 0.895 489 D HN 0.439 nan 8.370 nan 0.000 0.532 490 G N -0.043 108.758 108.800 0.003 0.000 2.131 490 G HA2 -0.233 3.727 3.960 0.001 0.000 0.223 490 G HA3 -0.233 3.727 3.960 0.001 0.000 0.223 490 G C 0.305 175.193 174.900 -0.021 0.000 0.990 490 G CA 0.293 45.389 45.100 -0.007 0.000 0.671 490 G HN 0.770 nan 8.290 nan 0.000 0.521 491 T N -2.227 112.317 114.554 -0.016 0.000 2.918 491 T HA 0.692 5.042 4.350 0.001 0.000 0.286 491 T C 0.242 174.929 174.700 -0.021 0.000 1.026 491 T CA -0.464 61.623 62.100 -0.022 0.000 1.031 491 T CB 2.583 71.443 68.868 -0.014 0.000 1.046 491 T HN 0.840 nan 8.240 nan 0.000 0.479 492 V N 3.535 123.424 119.914 -0.042 0.000 2.485 492 V HA 0.145 4.265 4.120 0.001 0.000 0.287 492 V C 1.658 177.734 176.094 -0.031 0.000 1.022 492 V CA 0.008 62.269 62.300 -0.066 0.000 1.067 492 V CB 0.345 32.045 31.823 -0.206 0.000 0.967 492 V HN 1.058 nan 8.190 nan 0.000 0.479 493 K N 3.496 123.888 120.400 -0.012 0.000 2.099 493 K HA 0.084 4.404 4.320 0.001 0.000 0.203 493 K C 0.660 177.297 176.600 0.061 0.000 1.047 493 K CA 1.100 57.394 56.287 0.013 0.000 0.963 493 K CB 0.395 32.889 32.500 -0.010 0.000 0.759 493 K HN 0.857 nan 8.250 nan 0.000 0.451 494 S N -2.084 113.669 115.700 0.088 0.000 2.636 494 S HA 0.420 4.890 4.470 0.001 0.000 0.266 494 S C -1.798 172.942 174.600 0.233 0.000 1.147 494 S CA -1.186 57.150 58.200 0.226 0.000 0.815 494 S CB 0.492 63.902 63.200 0.350 0.000 1.119 494 S HN 0.265 nan 8.310 nan 0.000 0.470 495 W N 0.915 122.333 121.300 0.196 0.000 2.781 495 W HA 0.614 5.275 4.660 0.001 0.000 0.345 495 W C 0.131 176.307 176.519 -0.572 0.000 1.085 495 W CA -0.566 56.750 57.345 -0.049 0.000 1.198 495 W CB 1.568 30.975 29.460 -0.088 0.000 1.423 495 W HN 0.923 nan 8.180 nan 0.000 0.532 496 Q N 0.984 120.371 119.800 -0.687 0.000 2.361 496 Q HA 0.026 4.366 4.340 0.001 0.000 0.276 496 Q C 0.852 176.531 176.000 -0.534 0.000 1.022 496 Q CA 0.827 55.919 55.803 -1.186 0.000 0.898 496 Q CB 1.179 29.513 28.738 -0.673 0.000 1.246 496 Q HN 0.666 nan 8.270 nan 0.000 0.410 497 T N 3.653 117.908 114.554 -0.499 0.000 2.588 497 T HA -0.085 4.265 4.350 0.001 0.000 0.261 497 T C 0.494 175.082 174.700 -0.188 0.000 1.069 497 T CA 1.033 62.989 62.100 -0.241 0.000 1.172 497 T CB -0.106 68.672 68.868 -0.151 0.000 0.863 497 T HN 0.512 nan 8.240 nan 0.000 0.408 498 I N 1.308 121.777 120.570 -0.168 0.000 2.440 498 I HA 0.250 4.420 4.170 0.001 0.000 0.294 498 I C 0.336 176.356 176.117 -0.161 0.000 0.995 498 I CA -0.415 60.801 61.300 -0.140 0.000 1.306 498 I CB 0.708 38.646 38.000 -0.103 0.000 1.407 498 I HN 0.166 nan 8.210 nan 0.000 0.501 499 Q N 4.859 124.570 119.800 -0.149 0.000 2.304 499 Q HA 0.142 4.482 4.340 0.001 0.000 0.260 499 Q C -0.834 175.045 176.000 -0.202 0.000 0.965 499 Q CA -0.564 55.151 55.803 -0.146 0.000 0.898 499 Q CB 0.739 29.420 28.738 -0.095 0.000 1.196 499 Q HN 0.460 nan 8.270 nan 0.000 0.402 500 Q N 1.314 120.869 119.800 -0.409 0.000 2.212 500 Q HA 0.479 4.819 4.340 0.001 0.000 0.238 500 Q C -0.712 174.999 176.000 -0.481 0.000 0.955 500 Q CA -0.270 55.168 55.803 -0.609 0.000 0.906 500 Q CB 1.989 29.922 28.738 -1.342 0.000 1.215 500 Q HN 0.813 nan 8.270 nan 0.000 0.478 501 S N -0.817 114.786 115.700 -0.161 0.000 2.596 501 S HA 0.655 5.125 4.470 0.001 0.000 0.270 501 S C -1.800 173.031 174.600 0.385 0.000 1.155 501 S CA -0.912 57.367 58.200 0.132 0.000 0.827 501 S CB 1.544 64.810 63.200 0.111 0.000 1.130 501 S HN 0.582 nan 8.310 nan 0.000 0.467 502 W N 2.273 123.715 121.300 0.236 0.000 2.664 502 W HA 0.503 5.163 4.660 0.001 0.000 0.314 502 W C -1.748 174.840 176.519 0.115 0.000 1.010 502 W CA -1.153 56.330 57.345 0.231 0.000 1.306 502 W CB 1.294 30.903 29.460 0.249 0.000 1.254 502 W HN 0.769 nan 8.180 nan 0.000 0.404 503 N N 6.465 125.385 118.700 0.366 0.000 2.706 503 N HA 0.366 5.107 4.740 0.001 0.000 0.240 503 N C -2.229 173.346 175.510 0.109 0.000 1.039 503 N CA -0.784 52.370 53.050 0.174 0.000 0.888 503 N CB 1.552 40.121 38.487 0.136 0.000 1.128 503 N HN 0.168 nan 8.380 nan 0.000 0.512 504 P HA 0.406 nan 4.420 nan 0.000 0.317 504 P C -0.455 176.683 177.300 -0.270 0.000 1.301 504 P CA -0.571 62.494 63.100 -0.057 0.000 0.799 504 P CB 1.238 32.888 31.700 -0.084 0.000 1.344 505 V N 1.550 121.239 119.914 -0.375 0.000 2.572 505 V HA 0.129 4.250 4.120 0.001 0.000 0.291 505 V C -1.959 173.762 176.094 -0.622 0.000 1.039 505 V CA -0.938 60.901 62.300 -0.767 0.000 1.055 505 V CB -0.050 31.466 31.823 -0.512 0.000 0.969 505 V HN 0.556 nan 8.190 nan 0.000 0.482 506 P HA 0.151 nan 4.420 nan 0.000 0.271 506 P C 0.810 177.939 177.300 -0.286 0.000 1.218 506 P CA -0.131 62.734 63.100 -0.391 0.000 0.780 506 P CB 0.670 32.179 31.700 -0.317 0.000 0.901 507 L N 0.624 121.741 121.223 -0.176 0.000 2.217 507 L HA -0.031 4.309 4.340 0.001 0.000 0.211 507 L C 1.168 177.974 176.870 -0.106 0.000 1.107 507 L CA 1.229 55.990 54.840 -0.131 0.000 0.783 507 L CB -0.115 41.891 42.059 -0.089 0.000 0.919 507 L HN 0.350 nan 8.230 nan 0.000 0.442 508 K N -0.734 119.610 120.400 -0.094 0.000 2.110 508 K HA 0.205 4.525 4.320 0.001 0.000 0.263 508 K C -0.365 176.200 176.600 -0.059 0.000 0.975 508 K CA -0.411 55.841 56.287 -0.058 0.000 0.895 508 K CB 1.433 33.914 32.500 -0.031 0.000 1.060 508 K HN -0.224 nan 8.250 nan 0.000 0.448 509 T N 2.698 117.235 114.554 -0.029 0.000 2.870 509 T HA 0.229 4.579 4.350 0.001 0.000 0.300 509 T C -0.066 174.662 174.700 0.046 0.000 0.989 509 T CA -0.044 62.055 62.100 -0.002 0.000 1.139 509 T CB 0.699 69.569 68.868 0.003 0.000 0.920 509 T HN 0.861 nan 8.240 nan 0.000 0.537 510 T N -0.528 114.094 114.554 0.112 0.000 2.618 510 T HA 0.709 5.059 4.350 0.001 0.000 0.255 510 T C -0.787 174.056 174.700 0.238 0.000 0.988 510 T CA -0.717 61.487 62.100 0.173 0.000 1.221 510 T CB 0.997 70.004 68.868 0.232 0.000 1.674 510 T HN 0.693 nan 8.240 nan 0.000 0.448 511 S N 0.317 116.186 115.700 0.281 0.000 2.535 511 S HA 0.515 4.985 4.470 0.001 0.000 0.272 511 S C -1.633 172.981 174.600 0.024 0.000 1.149 511 S CA -0.862 57.454 58.200 0.194 0.000 0.888 511 S CB 1.463 64.720 63.200 0.095 0.000 1.110 511 S HN 1.008 nan 8.310 nan 0.000 0.463 512 H N 1.962 120.850 119.070 -0.303 0.000 2.541 512 H HA 0.562 5.119 4.556 0.001 0.000 0.316 512 H C -1.042 174.159 175.328 -0.211 0.000 1.043 512 H CA 0.100 55.788 56.048 -0.599 0.000 1.232 512 H CB 1.167 30.276 29.762 -1.089 0.000 1.406 512 H HN 0.762 nan 8.280 nan 0.000 0.469 513 T N 4.371 118.829 114.554 -0.160 0.000 2.792 513 T HA 0.413 4.764 4.350 0.001 0.000 0.280 513 T C -0.452 174.256 174.700 0.014 0.000 0.990 513 T CA -0.734 61.369 62.100 0.004 0.000 0.960 513 T CB 0.967 69.823 68.868 -0.021 0.000 0.939 513 T HN 0.669 nan 8.240 nan 0.000 0.439 514 S N 1.507 117.287 115.700 0.134 0.000 2.618 514 S HA 0.797 5.267 4.470 0.001 0.000 0.277 514 S C -0.581 174.099 174.600 0.134 0.000 1.138 514 S CA -0.906 57.363 58.200 0.114 0.000 0.844 514 S CB 2.002 65.299 63.200 0.162 0.000 1.127 514 S HN 0.533 nan 8.310 nan 0.000 0.474 515 S N 0.788 116.555 115.700 0.111 0.000 2.651 515 S HA 0.487 4.957 4.470 0.001 0.000 0.291 515 S C -0.178 174.538 174.600 0.193 0.000 1.141 515 S CA -0.788 57.508 58.200 0.159 0.000 1.027 515 S CB 0.485 63.758 63.200 0.122 0.000 1.043 515 S HN 0.710 nan 8.310 nan 0.000 0.530 516 W N 0.000 121.338 121.300 0.063 0.000 2.388 516 W HA 0.000 4.661 4.660 0.001 0.000 0.303 516 W CA 0.000 57.381 57.345 0.059 0.000 1.226 516 W CB 0.000 29.492 29.460 0.053 0.000 1.126 516 W HN 0.000 nan 8.180 nan 0.000 0.535