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 3k8q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENGYTYEDY KNTAEWLLSH TKHRPQVAII CGSGLGGLTD KLTQAQIFDY DATA SEQUENCE SEIPNFPRST VPGHAGRLVF GFLNGRACVM MQGRFHMYEG YPLWKVTFPV DATA SEQUENCE RVFHLLGVDT LVVTNAAGGL NPKFEVGDIM LIRDHINLPG FSGQNPLRGP DATA SEQUENCE NDERFGDRFP AMSDAYDRTM RQRALSTWKQ MGEQRELQEG TYVMVAGPSF DATA SEQUENCE ETVAECRVLQ KLGADAVGMS TVPEVIVARH CGLRVFGFSL ITNKVIMDYE DATA SEQUENCE SLEKANHEEV LAAGKQAAQK LEQFVSILMA SIPLPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.268 176.300 -0.053 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 E N 0.275 120.404 120.200 -0.118 0.000 2.392 2 E HA 0.508 4.859 4.350 0.001 0.000 0.279 2 E C -1.423 174.872 176.600 -0.509 0.000 0.964 2 E CA -1.164 55.105 56.400 -0.218 0.000 0.777 2 E CB 1.195 30.782 29.700 -0.189 0.000 1.249 2 E HN 0.835 nan 8.360 nan 0.000 0.449 3 N N 1.058 119.394 118.700 -0.606 0.000 2.359 3 N HA -0.034 4.707 4.740 0.001 0.000 0.261 3 N C 0.899 175.672 175.510 -1.229 0.000 1.267 3 N CA 1.096 53.474 53.050 -1.119 0.000 0.864 3 N CB 1.190 39.447 38.487 -0.382 0.000 1.063 3 N HN 0.768 nan 8.380 nan 0.000 0.474 4 G N 2.794 110.214 108.800 -2.300 0.000 2.598 4 G HA2 -0.135 3.825 3.960 0.001 0.000 0.215 4 G HA3 -0.135 3.825 3.960 0.001 0.000 0.215 4 G C -0.148 174.226 174.900 -0.877 0.000 1.131 4 G CA 0.488 44.704 45.100 -1.474 0.000 0.785 4 G HN 0.582 nan 8.290 nan 0.000 0.539 5 Y N 1.554 121.532 120.300 -0.538 0.000 2.335 5 Y HA 0.418 4.968 4.550 0.001 0.000 0.339 5 Y C 1.065 176.870 175.900 -0.159 0.000 0.987 5 Y CA -1.432 56.455 58.100 -0.354 0.000 1.140 5 Y CB 0.968 39.127 38.460 -0.501 0.000 1.173 5 Y HN -0.002 nan 8.280 nan 0.000 0.486 6 T N -1.058 113.539 114.554 0.071 0.000 2.816 6 T HA 0.049 4.400 4.350 0.001 0.000 0.282 6 T C 0.968 175.879 174.700 0.352 0.000 0.993 6 T CA -0.407 61.798 62.100 0.175 0.000 0.994 6 T CB 0.570 69.508 68.868 0.116 0.000 1.025 6 T HN 0.664 nan 8.240 nan 0.000 0.529 7 Y N 0.733 121.220 120.300 0.312 0.000 2.207 7 Y HA -0.141 4.410 4.550 0.001 0.000 0.287 7 Y C 2.592 178.666 175.900 0.290 0.000 1.156 7 Y CA 2.318 60.649 58.100 0.385 0.000 1.182 7 Y CB -0.351 38.197 38.460 0.147 0.000 0.979 7 Y HN 0.921 nan 8.280 nan 0.000 0.521 8 E N 0.395 120.739 120.200 0.241 0.000 2.085 8 E HA -0.230 4.121 4.350 0.001 0.000 0.194 8 E C 1.693 178.328 176.600 0.057 0.000 0.994 8 E CA 2.037 58.511 56.400 0.124 0.000 0.801 8 E CB -0.335 29.444 29.700 0.132 0.000 0.743 8 E HN 0.524 nan 8.360 nan 0.000 0.453 9 D N -0.723 119.714 120.400 0.061 0.000 2.117 9 D HA -0.178 4.463 4.640 0.001 0.000 0.197 9 D C 1.734 178.061 176.300 0.044 0.000 0.987 9 D CA 1.173 55.188 54.000 0.026 0.000 0.829 9 D CB -0.441 40.358 40.800 -0.002 0.000 0.961 9 D HN 0.364 nan 8.370 nan 0.000 0.460 10 Y N 1.161 121.496 120.300 0.059 0.000 2.200 10 Y HA -0.088 4.462 4.550 0.001 0.000 0.290 10 Y C 2.488 178.318 175.900 -0.117 0.000 1.137 10 Y CA 0.912 58.987 58.100 -0.043 0.000 1.163 10 Y CB -0.249 38.187 38.460 -0.040 0.000 0.988 10 Y HN -0.126 nan 8.280 nan 0.000 0.518 11 K N 0.298 120.661 120.400 -0.061 0.000 2.002 11 K HA -0.214 4.106 4.320 0.001 0.000 0.209 11 K C 1.811 178.433 176.600 0.036 0.000 1.048 11 K CA 1.730 57.966 56.287 -0.085 0.000 0.930 11 K CB -0.165 32.251 32.500 -0.141 0.000 0.714 11 K HN 0.212 nan 8.250 nan 0.000 0.438 12 N N 0.233 118.969 118.700 0.059 0.000 2.061 12 N HA -0.156 4.584 4.740 0.001 0.000 0.193 12 N C 1.722 177.319 175.510 0.145 0.000 1.030 12 N CA 1.950 55.060 53.050 0.101 0.000 0.856 12 N CB -0.843 37.694 38.487 0.083 0.000 1.023 12 N HN 0.247 nan 8.380 nan 0.000 0.424 13 T N 0.828 115.467 114.554 0.142 0.000 2.746 13 T HA -0.045 4.305 4.350 0.001 0.000 0.267 13 T C 1.946 176.770 174.700 0.207 0.000 1.039 13 T CA 1.369 63.577 62.100 0.180 0.000 1.142 13 T CB -0.398 68.627 68.868 0.261 0.000 0.866 13 T HN 0.369 nan 8.240 nan 0.000 0.444 14 A N 1.739 124.644 122.820 0.142 0.000 1.883 14 A HA -0.174 4.146 4.320 0.001 0.000 0.217 14 A C 2.193 179.861 177.584 0.139 0.000 1.186 14 A CA 1.783 53.896 52.037 0.128 0.000 0.624 14 A CB -0.612 18.431 19.000 0.072 0.000 0.822 14 A HN 0.583 nan 8.150 nan 0.000 0.444 15 E N -1.934 118.348 120.200 0.136 0.000 2.110 15 E HA -0.240 4.110 4.350 0.001 0.000 0.193 15 E C 1.765 178.464 176.600 0.165 0.000 0.988 15 E CA 1.181 57.655 56.400 0.122 0.000 0.804 15 E CB -0.247 29.520 29.700 0.112 0.000 0.745 15 E HN 0.850 nan 8.360 nan 0.000 0.458 16 W N 1.269 122.587 121.300 0.029 0.000 2.374 16 W HA -0.138 4.523 4.660 0.001 0.000 0.288 16 W C 1.678 178.180 176.519 -0.029 0.000 1.218 16 W CA 1.208 58.557 57.345 0.005 0.000 1.245 16 W CB 0.006 29.414 29.460 -0.087 0.000 1.126 16 W HN -0.016 nan 8.180 nan 0.000 0.545 17 L N -0.573 120.763 121.223 0.188 0.000 2.127 17 L HA -0.145 4.196 4.340 0.001 0.000 0.203 17 L C 2.445 179.232 176.870 -0.138 0.000 1.080 17 L CA 0.684 55.494 54.840 -0.050 0.000 0.768 17 L CB -0.886 41.217 42.059 0.073 0.000 0.924 17 L HN -0.043 nan 8.230 nan 0.000 0.444 18 L N -0.871 120.334 121.223 -0.030 0.000 2.043 18 L HA -0.245 4.095 4.340 0.001 0.000 0.212 18 L C 2.519 179.343 176.870 -0.076 0.000 1.075 18 L CA 1.216 56.029 54.840 -0.043 0.000 0.752 18 L CB -0.464 41.597 42.059 0.004 0.000 0.891 18 L HN 0.191 nan 8.230 nan 0.000 0.432 19 S N -2.014 113.650 115.700 -0.061 0.000 2.522 19 S HA -0.097 4.374 4.470 0.001 0.000 0.227 19 S C 1.118 175.569 174.600 -0.248 0.000 0.986 19 S CA 0.631 58.763 58.200 -0.113 0.000 0.929 19 S CB -0.154 63.008 63.200 -0.064 0.000 0.769 19 S HN 0.469 nan 8.310 nan 0.000 0.529 20 H N -0.559 118.298 119.070 -0.354 0.000 2.784 20 H HA 0.392 4.948 4.556 0.001 0.000 0.273 20 H C -0.014 175.280 175.328 -0.056 0.000 1.112 20 H CA 0.036 55.907 56.048 -0.295 0.000 1.162 20 H CB 0.948 30.361 29.762 -0.582 0.000 1.586 20 H HN 0.077 nan 8.280 nan 0.000 0.548 21 T N -0.910 113.602 114.554 -0.070 0.000 2.982 21 T HA 0.211 4.562 4.350 0.001 0.000 0.321 21 T C 0.387 175.006 174.700 -0.134 0.000 1.229 21 T CA -0.601 61.451 62.100 -0.080 0.000 1.044 21 T CB 1.501 70.191 68.868 -0.297 0.000 1.184 21 T HN -0.037 nan 8.240 nan 0.000 0.477 22 K N 1.257 121.568 120.400 -0.149 0.000 2.314 22 K HA 0.191 4.511 4.320 0.001 0.000 0.198 22 K C 0.756 177.248 176.600 -0.178 0.000 1.045 22 K CA 0.479 56.660 56.287 -0.175 0.000 0.988 22 K CB -0.004 32.374 32.500 -0.204 0.000 0.783 22 K HN 0.609 nan 8.250 nan 0.000 0.484 23 H N 1.115 120.125 119.070 -0.100 0.000 2.948 23 H HA 0.065 4.621 4.556 0.001 0.000 0.351 23 H C -0.148 175.146 175.328 -0.056 0.000 1.079 23 H CA 0.571 56.566 56.048 -0.088 0.000 1.407 23 H CB 0.597 30.310 29.762 -0.082 0.000 1.373 23 H HN -0.128 nan 8.280 nan 0.000 0.605 24 R N 3.181 123.743 120.500 0.105 0.000 2.487 24 R HA 0.259 4.599 4.340 0.001 0.000 0.288 24 R C -2.536 173.809 176.300 0.076 0.000 1.394 24 R CA -1.886 54.268 56.100 0.089 0.000 1.155 24 R CB 1.165 31.500 30.300 0.057 0.000 1.156 24 R HN 0.524 nan 8.270 nan 0.000 0.553 25 P HA 0.205 nan 4.420 nan 0.000 0.276 25 P C -0.068 177.228 177.300 -0.006 0.000 1.252 25 P CA -0.325 62.776 63.100 0.001 0.000 0.802 25 P CB 1.537 33.203 31.700 -0.056 0.000 1.035 26 Q N 0.231 120.014 119.800 -0.029 0.000 2.471 26 Q HA 0.152 4.492 4.340 0.001 0.000 0.259 26 Q C -0.535 175.443 176.000 -0.036 0.000 0.850 26 Q CA 0.377 56.174 55.803 -0.010 0.000 0.981 26 Q CB 0.771 29.517 28.738 0.013 0.000 1.180 26 Q HN 0.250 nan 8.270 nan 0.000 0.571 27 V N 2.171 122.041 119.914 -0.073 0.000 2.398 27 V HA 0.650 4.770 4.120 0.001 0.000 0.286 27 V C -0.357 175.615 176.094 -0.203 0.000 1.026 27 V CA -0.520 61.722 62.300 -0.096 0.000 0.868 27 V CB 1.160 32.942 31.823 -0.068 0.000 0.982 27 V HN 0.322 nan 8.190 nan 0.000 0.443 28 A N 6.565 129.242 122.820 -0.239 0.000 2.292 28 A HA 0.884 5.205 4.320 0.001 0.000 0.319 28 A C -0.618 176.825 177.584 -0.235 0.000 1.206 28 A CA -0.466 51.311 52.037 -0.433 0.000 0.835 28 A CB 0.484 19.074 19.000 -0.685 0.000 1.164 28 A HN 0.781 nan 8.150 nan 0.000 0.505 29 I N 2.435 122.864 120.570 -0.234 0.000 2.465 29 I HA 0.371 4.542 4.170 0.001 0.000 0.291 29 I C -0.824 175.249 176.117 -0.073 0.000 1.014 29 I CA -0.350 60.888 61.300 -0.103 0.000 1.093 29 I CB 1.993 39.953 38.000 -0.067 0.000 1.267 29 I HN 0.487 nan 8.210 nan 0.000 0.431 30 I N 5.360 125.907 120.570 -0.038 0.000 2.330 30 I HA 0.255 4.425 4.170 0.001 0.000 0.286 30 I C -0.463 175.617 176.117 -0.061 0.000 1.025 30 I CA -0.361 60.922 61.300 -0.028 0.000 1.197 30 I CB 0.976 38.962 38.000 -0.022 0.000 1.358 30 I HN 0.564 nan 8.210 nan 0.000 0.467 31 C N 5.454 124.730 119.300 -0.039 0.000 2.482 31 C HA 0.446 4.906 4.460 0.001 0.000 0.378 31 C C 1.266 176.237 174.990 -0.032 0.000 1.284 31 C CA -0.799 58.198 59.018 -0.035 0.000 1.826 31 C CB -0.659 27.078 27.740 -0.006 0.000 2.473 31 C HN 0.890 nan 8.230 nan 0.000 0.562 32 G N 2.827 111.596 108.800 -0.050 0.000 2.432 32 G HA2 0.365 4.325 3.960 0.001 0.000 0.257 32 G HA3 0.365 4.325 3.960 0.001 0.000 0.257 32 G C 1.001 175.928 174.900 0.045 0.000 1.238 32 G CA 0.407 45.503 45.100 -0.007 0.000 0.838 32 G HN 1.062 nan 8.290 nan 0.000 0.547 33 S N 1.975 117.734 115.700 0.098 0.000 2.461 33 S HA -0.327 4.144 4.470 0.001 0.000 0.266 33 S C 2.514 177.163 174.600 0.081 0.000 1.138 33 S CA 2.223 60.490 58.200 0.112 0.000 1.146 33 S CB -1.377 61.925 63.200 0.170 0.000 1.042 33 S HN 1.382 nan 8.310 nan 0.000 0.448 34 G N 2.091 110.938 108.800 0.078 0.000 2.839 34 G HA2 -0.223 3.738 3.960 0.001 0.000 0.221 34 G HA3 -0.223 3.738 3.960 0.001 0.000 0.221 34 G C 0.759 175.698 174.900 0.066 0.000 1.271 34 G CA 1.321 46.464 45.100 0.071 0.000 0.789 34 G HN 0.813 nan 8.290 nan 0.000 0.659 35 L N 1.519 122.783 121.223 0.067 0.000 2.701 35 L HA 0.630 4.970 4.340 0.001 0.000 0.237 35 L C 1.700 178.600 176.870 0.050 0.000 1.204 35 L CA 0.399 55.283 54.840 0.074 0.000 1.109 35 L CB 0.451 42.581 42.059 0.118 0.000 1.409 35 L HN 0.126 nan 8.230 nan 0.000 0.428 36 G N 0.637 109.459 108.800 0.037 0.000 2.484 36 G HA2 -0.139 3.821 3.960 0.001 0.000 0.218 36 G HA3 -0.139 3.821 3.960 0.001 0.000 0.218 36 G C 1.278 176.190 174.900 0.021 0.000 1.130 36 G CA 0.455 45.567 45.100 0.021 0.000 0.784 36 G HN 0.672 nan 8.290 nan 0.000 0.543 37 G N 0.938 109.757 108.800 0.032 0.000 2.501 37 G HA2 -0.170 3.790 3.960 0.001 0.000 0.220 37 G HA3 -0.170 3.790 3.960 0.001 0.000 0.220 37 G C 1.601 176.521 174.900 0.033 0.000 1.114 37 G CA 0.762 45.880 45.100 0.031 0.000 0.757 37 G HN 0.406 nan 8.290 nan 0.000 0.559 38 L N 2.011 123.259 121.223 0.041 0.000 2.349 38 L HA -0.042 4.298 4.340 0.001 0.000 0.220 38 L C 2.942 179.827 176.870 0.024 0.000 1.130 38 L CA 2.284 57.150 54.840 0.044 0.000 0.791 38 L CB -0.726 41.365 42.059 0.054 0.000 0.918 38 L HN 0.351 nan 8.230 nan 0.000 0.444 39 T N -5.143 109.418 114.554 0.011 0.000 3.023 39 T HA -0.114 4.236 4.350 0.001 0.000 0.266 39 T C 1.529 176.235 174.700 0.009 0.000 1.093 39 T CA 0.853 62.953 62.100 0.000 0.000 1.129 39 T CB -0.501 68.360 68.868 -0.011 0.000 0.899 39 T HN 0.378 nan 8.240 nan 0.000 0.491 40 D N 1.743 122.153 120.400 0.016 0.000 2.182 40 D HA -0.086 4.555 4.640 0.001 0.000 0.201 40 D C 1.848 178.164 176.300 0.026 0.000 0.986 40 D CA 0.931 54.943 54.000 0.020 0.000 0.847 40 D CB -0.052 40.761 40.800 0.021 0.000 0.942 40 D HN 0.393 nan 8.370 nan 0.000 0.467 41 K N 0.289 120.707 120.400 0.030 0.000 2.400 41 K HA 0.137 4.457 4.320 0.001 0.000 0.194 41 K C 1.215 177.840 176.600 0.043 0.000 1.033 41 K CA -0.140 56.169 56.287 0.036 0.000 1.021 41 K CB 0.135 32.659 32.500 0.040 0.000 0.808 41 K HN 0.229 nan 8.250 nan 0.000 0.505 42 L N 1.751 122.996 121.223 0.037 0.000 2.464 42 L HA 0.057 4.397 4.340 0.001 0.000 0.264 42 L C 0.754 177.669 176.870 0.076 0.000 1.199 42 L CA 0.087 54.957 54.840 0.049 0.000 0.818 42 L CB 0.584 42.651 42.059 0.013 0.000 1.102 42 L HN 0.144 nan 8.230 nan 0.000 0.473 43 T N -1.702 112.930 114.554 0.131 0.000 2.907 43 T HA 0.364 4.714 4.350 0.001 0.000 0.292 43 T C -0.378 174.463 174.700 0.235 0.000 1.043 43 T CA -0.746 61.444 62.100 0.150 0.000 1.003 43 T CB 1.804 70.755 68.868 0.138 0.000 1.084 43 T HN 0.643 nan 8.240 nan 0.000 0.483 44 Q N -0.636 119.291 119.800 0.211 0.000 2.487 44 Q HA -0.163 4.178 4.340 0.001 0.000 0.279 44 Q C 0.220 176.348 176.000 0.213 0.000 1.228 44 Q CA 0.449 56.417 55.803 0.276 0.000 0.873 44 Q CB -2.102 26.933 28.738 0.496 0.000 1.260 44 Q HN 1.154 nan 8.270 nan 0.000 0.471 45 A N 1.122 124.007 122.820 0.108 0.000 2.488 45 A HA 0.335 4.655 4.320 0.001 0.000 0.249 45 A C 0.146 177.760 177.584 0.050 0.000 1.083 45 A CA 0.335 52.394 52.037 0.037 0.000 0.768 45 A CB 0.667 19.684 19.000 0.029 0.000 1.017 45 A HN 0.351 nan 8.150 nan 0.000 0.496 46 Q N 2.097 121.920 119.800 0.038 0.000 2.292 46 Q HA 0.599 4.939 4.340 0.001 0.000 0.270 46 Q C -1.631 174.436 176.000 0.112 0.000 1.024 46 Q CA -0.403 55.437 55.803 0.063 0.000 0.768 46 Q CB 1.346 30.166 28.738 0.137 0.000 1.250 46 Q HN 0.749 nan 8.270 nan 0.000 0.447 47 I N 3.664 124.210 120.570 -0.039 0.000 2.377 47 I HA 0.430 4.600 4.170 0.001 0.000 0.293 47 I C -0.927 175.094 176.117 -0.159 0.000 0.987 47 I CA -0.647 60.658 61.300 0.010 0.000 1.185 47 I CB 1.102 39.084 38.000 -0.031 0.000 1.341 47 I HN 0.510 nan 8.210 nan 0.000 0.455 48 F N 3.201 123.229 119.950 0.130 0.000 2.493 48 F HA 0.325 4.852 4.527 0.001 0.000 0.329 48 F C 0.322 176.135 175.800 0.021 0.000 1.126 48 F CA -0.949 57.128 58.000 0.128 0.000 0.937 48 F CB 1.298 40.437 39.000 0.231 0.000 1.146 48 F HN 0.386 nan 8.300 nan 0.000 0.442 49 D N 2.617 123.110 120.400 0.155 0.000 2.424 49 D HA -0.056 4.584 4.640 0.001 0.000 0.244 49 D C 0.797 177.149 176.300 0.087 0.000 1.134 49 D CA 0.323 54.346 54.000 0.040 0.000 0.881 49 D CB 0.898 41.727 40.800 0.049 0.000 1.191 49 D HN 0.500 nan 8.370 nan 0.000 0.445 50 Y N 1.441 121.749 120.300 0.013 0.000 2.139 50 Y HA -0.276 4.275 4.550 0.001 0.000 0.282 50 Y C 2.754 178.630 175.900 -0.039 0.000 1.179 50 Y CA 1.165 59.210 58.100 -0.092 0.000 1.161 50 Y CB -1.147 37.438 38.460 0.208 0.000 0.970 50 Y HN 0.413 nan 8.280 nan 0.000 0.511 51 S N -0.206 115.616 115.700 0.204 0.000 2.440 51 S HA -0.218 4.252 4.470 0.001 0.000 0.238 51 S C 1.489 176.112 174.600 0.039 0.000 1.010 51 S CA 1.559 59.833 58.200 0.124 0.000 0.972 51 S CB -0.483 62.788 63.200 0.118 0.000 0.774 51 S HN 0.648 nan 8.310 nan 0.000 0.501 52 E N 0.487 120.702 120.200 0.025 0.000 2.442 52 E HA 0.262 4.613 4.350 0.001 0.000 0.195 52 E C -0.024 176.364 176.600 -0.355 0.000 1.030 52 E CA 0.082 56.465 56.400 -0.029 0.000 0.869 52 E CB 0.036 29.841 29.700 0.175 0.000 0.857 52 E HN 0.626 nan 8.360 nan 0.000 0.505 53 I N 2.819 123.170 120.570 -0.365 0.000 2.342 53 I HA 0.188 4.359 4.170 0.001 0.000 0.291 53 I C -2.286 173.562 176.117 -0.448 0.000 1.010 53 I CA -2.697 58.203 61.300 -0.668 0.000 1.308 53 I CB 0.692 38.368 38.000 -0.539 0.000 1.400 53 I HN -0.307 nan 8.210 nan 0.000 0.488 54 P HA 0.012 nan 4.420 nan 0.000 0.264 54 P C -0.124 177.135 177.300 -0.067 0.000 1.183 54 P CA 0.366 63.274 63.100 -0.321 0.000 0.763 54 P CB 0.227 31.707 31.700 -0.366 0.000 0.807 55 N N -1.122 117.523 118.700 -0.093 0.000 2.900 55 N HA -0.213 4.527 4.740 0.001 0.000 0.240 55 N C -0.210 175.067 175.510 -0.389 0.000 0.953 55 N CA 0.899 53.822 53.050 -0.212 0.000 0.950 55 N CB -2.023 36.277 38.487 -0.311 0.000 1.102 55 N HN 0.334 nan 8.380 nan 0.000 0.593 56 F N 2.101 121.891 119.950 -0.265 0.000 2.484 56 F HA 0.237 4.765 4.527 0.001 0.000 0.360 56 F C -1.398 174.212 175.800 -0.316 0.000 1.101 56 F CA -1.544 56.323 58.000 -0.222 0.000 1.251 56 F CB 0.204 39.175 39.000 -0.047 0.000 1.132 56 F HN -0.180 nan 8.300 nan 0.000 0.570 57 P HA -0.035 nan 4.420 nan 0.000 0.263 57 P C -0.767 176.356 177.300 -0.293 0.000 1.175 57 P CA 0.329 63.018 63.100 -0.685 0.000 0.761 57 P CB 0.419 31.037 31.700 -1.804 0.000 0.794 58 R N 1.694 122.143 120.500 -0.084 0.000 2.474 58 R HA 0.468 4.809 4.340 0.001 0.000 0.295 58 R C 0.284 176.714 176.300 0.216 0.000 0.980 58 R CA -0.581 55.576 56.100 0.096 0.000 0.934 58 R CB 1.065 31.397 30.300 0.053 0.000 1.101 58 R HN 0.335 nan 8.270 nan 0.000 0.469 59 S N 0.022 115.883 115.700 0.268 0.000 2.585 59 S HA 0.111 4.581 4.470 0.001 0.000 0.277 59 S C 1.535 176.205 174.600 0.116 0.000 1.241 59 S CA -0.209 58.142 58.200 0.251 0.000 1.041 59 S CB 1.044 64.429 63.200 0.307 0.000 0.987 59 S HN 0.679 nan 8.310 nan 0.000 0.512 60 T N 1.298 115.883 114.554 0.050 0.000 2.652 60 T HA -0.084 4.266 4.350 0.001 0.000 0.267 60 T C 0.760 175.451 174.700 -0.014 0.000 1.039 60 T CA 1.216 63.316 62.100 0.000 0.000 1.153 60 T CB -0.584 68.265 68.868 -0.031 0.000 0.863 60 T HN 0.330 nan 8.240 nan 0.000 0.428 61 V N 4.567 124.442 119.914 -0.065 0.000 2.352 61 V HA 0.184 4.305 4.120 0.001 0.000 0.253 61 V C -1.204 174.905 176.094 0.024 0.000 1.083 61 V CA -1.343 60.898 62.300 -0.098 0.000 0.993 61 V CB 0.459 32.071 31.823 -0.352 0.000 1.111 61 V HN 0.327 nan 8.190 nan 0.000 0.490 62 P HA -0.204 nan 4.420 nan 0.000 0.218 62 P C 1.690 179.101 177.300 0.186 0.000 1.152 62 P CA 1.807 64.986 63.100 0.132 0.000 0.857 62 P CB 0.210 31.969 31.700 0.098 0.000 0.787 63 G N -1.802 107.115 108.800 0.194 0.000 2.448 63 G HA2 -0.209 3.752 3.960 0.001 0.000 0.218 63 G HA3 -0.209 3.752 3.960 0.001 0.000 0.218 63 G C 1.309 176.337 174.900 0.212 0.000 1.135 63 G CA 0.372 45.582 45.100 0.183 0.000 0.784 63 G HN 0.400 nan 8.290 nan 0.000 0.543 64 H N 0.375 119.503 119.070 0.096 0.000 2.491 64 H HA 0.028 4.585 4.556 0.001 0.000 0.290 64 H C 2.879 178.299 175.328 0.154 0.000 1.050 64 H CA 0.438 56.550 56.048 0.107 0.000 1.309 64 H CB 0.226 30.055 29.762 0.112 0.000 1.392 64 H HN 0.436 nan 8.280 nan 0.000 0.554 65 A N 1.061 124.091 122.820 0.350 0.000 1.908 65 A HA 0.080 4.400 4.320 0.001 0.000 0.218 65 A C 1.684 179.439 177.584 0.284 0.000 1.181 65 A CA 1.577 53.887 52.037 0.455 0.000 0.627 65 A CB -0.552 18.852 19.000 0.673 0.000 0.818 65 A HN 0.620 nan 8.150 nan 0.000 0.445 66 G N -1.842 106.938 108.800 -0.033 0.000 2.384 66 G HA2 0.114 4.075 3.960 0.001 0.000 0.204 66 G HA3 0.114 4.075 3.960 0.001 0.000 0.204 66 G C -0.634 173.639 174.900 -1.043 0.000 1.237 66 G CA -0.370 44.477 45.100 -0.422 0.000 1.060 66 G HN 0.920 nan 8.290 nan 0.000 0.514 67 R N -0.977 118.875 120.500 -1.081 0.000 2.698 67 R HA 0.696 5.036 4.340 0.001 0.000 0.275 67 R C -0.805 175.291 176.300 -0.340 0.000 1.001 67 R CA -0.985 54.727 56.100 -0.647 0.000 0.896 67 R CB 2.071 32.228 30.300 -0.238 0.000 1.218 67 R HN 0.465 nan 8.270 nan 0.000 0.462 68 L N 2.302 123.535 121.223 0.017 0.000 2.312 68 L HA 0.514 4.854 4.340 0.001 0.000 0.281 68 L C -0.699 176.270 176.870 0.165 0.000 1.070 68 L CA -0.951 53.993 54.840 0.173 0.000 0.805 68 L CB 1.840 44.062 42.059 0.272 0.000 1.174 68 L HN 0.394 nan 8.230 nan 0.000 0.434 69 V N 4.006 123.915 119.914 -0.008 0.000 2.419 69 V HA 0.324 4.444 4.120 0.001 0.000 0.287 69 V C -0.382 175.633 176.094 -0.132 0.000 1.017 69 V CA -0.600 61.717 62.300 0.028 0.000 0.844 69 V CB 1.251 33.059 31.823 -0.026 0.000 1.011 69 V HN 0.409 nan 8.190 nan 0.000 0.429 70 F N 2.786 122.692 119.950 -0.074 0.000 2.384 70 F HA 0.842 5.369 4.527 0.001 0.000 0.338 70 F C 1.132 176.631 175.800 -0.502 0.000 1.103 70 F CA 0.664 58.492 58.000 -0.286 0.000 1.157 70 F CB 1.806 40.620 39.000 -0.309 0.000 1.167 70 F HN 0.701 nan 8.300 nan 0.000 0.529 71 G N 1.348 109.911 108.800 -0.395 0.000 2.348 71 G HA2 0.420 4.380 3.960 0.001 0.000 0.296 71 G HA3 0.420 4.380 3.960 0.001 0.000 0.296 71 G C -2.233 172.445 174.900 -0.370 0.000 1.258 71 G CA -0.919 43.948 45.100 -0.388 0.000 0.868 71 G HN 0.260 nan 8.290 nan 0.000 0.488 72 F N -0.090 119.872 119.950 0.019 0.000 2.467 72 F HA 0.740 5.267 4.527 0.001 0.000 0.336 72 F C -0.135 175.672 175.800 0.011 0.000 1.123 72 F CA -0.687 57.334 58.000 0.035 0.000 0.964 72 F CB 2.199 41.236 39.000 0.062 0.000 1.136 72 F HN 0.336 nan 8.300 nan 0.000 0.447 73 L N 4.606 125.932 121.223 0.172 0.000 2.343 73 L HA 0.461 4.802 4.340 0.001 0.000 0.278 73 L C 0.138 177.063 176.870 0.092 0.000 0.996 73 L CA -0.336 54.562 54.840 0.097 0.000 0.831 73 L CB 0.884 42.965 42.059 0.037 0.000 1.232 73 L HN 0.650 nan 8.230 nan 0.000 0.413 74 N N 4.195 122.939 118.700 0.074 0.000 2.714 74 N HA -0.210 4.531 4.740 0.001 0.000 0.252 74 N C 0.959 176.500 175.510 0.052 0.000 1.014 74 N CA 1.532 54.608 53.050 0.044 0.000 0.735 74 N CB -0.863 37.634 38.487 0.017 0.000 0.924 74 N HN 1.245 nan 8.380 nan 0.000 0.540 75 G N -1.309 107.541 108.800 0.083 0.000 2.184 75 G HA2 -0.331 3.630 3.960 0.001 0.000 0.264 75 G HA3 -0.331 3.630 3.960 0.001 0.000 0.264 75 G C -0.018 174.983 174.900 0.168 0.000 0.975 75 G CA 0.601 45.748 45.100 0.079 0.000 0.642 75 G HN 0.518 nan 8.290 nan 0.000 0.536 76 R N 0.408 121.016 120.500 0.181 0.000 2.346 76 R HA 0.656 4.997 4.340 0.001 0.000 0.311 76 R C 0.446 176.860 176.300 0.191 0.000 0.983 76 R CA -0.016 56.182 56.100 0.164 0.000 0.880 76 R CB 1.371 31.707 30.300 0.060 0.000 1.100 76 R HN 0.633 nan 8.270 nan 0.000 0.453 77 A N 3.312 126.221 122.820 0.149 0.000 2.500 77 A HA 0.170 4.490 4.320 0.001 0.000 0.285 77 A C 0.103 177.594 177.584 -0.154 0.000 1.183 77 A CA -0.106 51.837 52.037 -0.156 0.000 0.851 77 A CB -0.525 18.421 19.000 -0.090 0.000 1.091 77 A HN 0.685 nan 8.150 nan 0.000 0.521 78 C N 1.378 120.553 119.300 -0.210 0.000 2.399 78 C HA 0.739 5.200 4.460 0.001 0.000 0.348 78 C C 0.358 175.153 174.990 -0.325 0.000 1.183 78 C CA -0.565 58.325 59.018 -0.214 0.000 2.023 78 C CB 1.450 29.092 27.740 -0.164 0.000 2.361 78 C HN 0.735 nan 8.230 nan 0.000 0.521 79 V N 3.393 123.038 119.914 -0.449 0.000 2.531 79 V HA 0.639 4.759 4.120 0.001 0.000 0.301 79 V C -0.855 174.911 176.094 -0.547 0.000 1.034 79 V CA -0.244 61.624 62.300 -0.721 0.000 0.865 79 V CB 1.577 32.756 31.823 -1.075 0.000 0.995 79 V HN 0.962 nan 8.190 nan 0.000 0.424 80 M N 6.637 126.004 119.600 -0.389 0.000 2.436 80 M HA 0.594 5.075 4.480 0.001 0.000 0.331 80 M C -0.530 175.722 176.300 -0.080 0.000 1.135 80 M CA -0.258 54.917 55.300 -0.209 0.000 0.987 80 M CB 2.236 34.759 32.600 -0.128 0.000 1.687 80 M HN 0.499 nan 8.290 nan 0.000 0.445 81 M N 2.653 122.268 119.600 0.025 0.000 2.080 81 M HA 0.264 4.745 4.480 0.001 0.000 0.350 81 M C -0.567 175.777 176.300 0.073 0.000 1.173 81 M CA -0.108 55.294 55.300 0.171 0.000 1.052 81 M CB 1.025 33.764 32.600 0.231 0.000 1.577 81 M HN 0.539 nan 8.290 nan 0.000 0.455 82 Q N 3.112 122.933 119.800 0.035 0.000 2.431 82 Q HA 0.528 4.868 4.340 0.001 0.000 0.249 82 Q C -0.467 175.502 176.000 -0.052 0.000 1.025 82 Q CA -0.244 55.542 55.803 -0.028 0.000 0.835 82 Q CB 1.181 29.881 28.738 -0.064 0.000 1.207 82 Q HN 0.962 nan 8.270 nan 0.000 0.490 83 G N 3.080 111.872 108.800 -0.012 0.000 3.055 83 G HA2 -0.133 3.827 3.960 0.001 0.000 0.686 83 G HA3 -0.133 3.827 3.960 0.001 0.000 0.686 83 G C -1.084 173.752 174.900 -0.107 0.000 1.087 83 G CA -0.384 44.707 45.100 -0.015 0.000 0.779 83 G HN 0.788 nan 8.290 nan 0.000 0.599 84 R N 0.110 120.420 120.500 -0.316 0.000 2.831 84 R HA 0.899 5.240 4.340 0.001 0.000 0.266 84 R C -1.161 174.618 176.300 -0.868 0.000 1.051 84 R CA -1.238 54.468 56.100 -0.656 0.000 0.943 84 R CB 0.941 31.001 30.300 -0.399 0.000 1.228 84 R HN 0.474 nan 8.270 nan 0.000 0.467 85 F N 0.020 119.717 119.950 -0.422 0.000 2.443 85 F HA 0.482 5.009 4.527 0.001 0.000 0.335 85 F C -0.099 175.355 175.800 -0.576 0.000 1.104 85 F CA -0.694 57.028 58.000 -0.463 0.000 1.013 85 F CB 1.549 40.120 39.000 -0.715 0.000 1.136 85 F HN 0.470 nan 8.300 nan 0.000 0.470 86 H N 1.940 120.981 119.070 -0.049 0.000 2.621 86 H HA 0.332 4.888 4.556 0.001 0.000 0.360 86 H C 0.986 176.153 175.328 -0.268 0.000 1.163 86 H CA -0.965 54.882 56.048 -0.334 0.000 1.194 86 H CB 1.653 30.796 29.762 -1.033 0.000 1.649 86 H HN 0.746 nan 8.280 nan 0.000 0.532 87 M N 1.264 120.809 119.600 -0.092 0.000 2.296 87 M HA -0.125 4.356 4.480 0.001 0.000 0.265 87 M C 0.890 177.155 176.300 -0.058 0.000 1.064 87 M CA 1.526 56.795 55.300 -0.051 0.000 1.109 87 M CB -0.213 32.376 32.600 -0.019 0.000 1.396 87 M HN 0.741 nan 8.290 nan 0.000 0.430 88 Y N 0.619 120.956 120.300 0.062 0.000 2.574 88 Y HA 0.148 4.698 4.550 0.001 0.000 0.294 88 Y C 1.202 177.082 175.900 -0.034 0.000 1.142 88 Y CA 0.864 58.955 58.100 -0.014 0.000 1.314 88 Y CB -1.400 37.024 38.460 -0.061 0.000 0.991 88 Y HN 0.422 nan 8.280 nan 0.000 0.555 89 E N 0.326 120.457 120.200 -0.115 0.000 2.502 89 E HA 0.195 4.545 4.350 0.001 0.000 0.194 89 E C 1.630 178.070 176.600 -0.268 0.000 1.062 89 E CA 0.535 56.889 56.400 -0.077 0.000 0.867 89 E CB -0.106 29.562 29.700 -0.053 0.000 0.888 89 E HN 0.735 nan 8.360 nan 0.000 0.510 90 G N 0.469 109.130 108.800 -0.231 0.000 2.201 90 G HA2 -0.254 3.707 3.960 0.001 0.000 0.212 90 G HA3 -0.254 3.707 3.960 0.001 0.000 0.212 90 G C -0.263 174.422 174.900 -0.357 0.000 0.994 90 G CA -0.448 44.479 45.100 -0.288 0.000 0.644 90 G HN 0.184 nan 8.290 nan 0.000 0.508 91 Y N 2.712 122.887 120.300 -0.208 0.000 2.442 91 Y HA 0.434 4.984 4.550 0.001 0.000 0.330 91 Y C -1.261 174.422 175.900 -0.362 0.000 1.129 91 Y CA -1.732 56.170 58.100 -0.329 0.000 1.365 91 Y CB 0.385 38.639 38.460 -0.344 0.000 1.233 91 Y HN 0.048 nan 8.280 nan 0.000 0.529 92 P HA 0.036 nan 4.420 nan 0.000 0.272 92 P C 0.512 177.523 177.300 -0.481 0.000 1.230 92 P CA -0.095 62.719 63.100 -0.476 0.000 0.788 92 P CB 1.073 32.263 31.700 -0.851 0.000 0.949 93 L N 0.537 121.605 121.223 -0.257 0.000 2.376 93 L HA -0.053 4.288 4.340 0.001 0.000 0.219 93 L C 2.179 179.016 176.870 -0.055 0.000 1.133 93 L CA 0.836 55.601 54.840 -0.125 0.000 0.816 93 L CB -0.672 41.371 42.059 -0.026 0.000 0.933 93 L HN 0.593 nan 8.230 nan 0.000 0.449 94 W N -0.373 120.923 121.300 -0.007 0.000 2.937 94 W HA 0.018 4.678 4.660 0.001 0.000 0.245 94 W C 1.538 178.128 176.519 0.118 0.000 1.306 94 W CA -0.054 57.321 57.345 0.052 0.000 1.470 94 W CB -0.481 29.013 29.460 0.057 0.000 1.132 94 W HN 0.118 nan 8.180 nan 0.000 0.675 95 K N 0.852 121.067 120.400 -0.309 0.000 2.190 95 K HA -0.008 4.313 4.320 0.001 0.000 0.202 95 K C 2.164 178.550 176.600 -0.357 0.000 1.045 95 K CA 0.676 56.764 56.287 -0.332 0.000 0.976 95 K CB -0.162 31.909 32.500 -0.714 0.000 0.849 95 K HN -0.146 nan 8.250 nan 0.000 0.468 96 V N 1.804 121.524 119.914 -0.323 0.000 2.370 96 V HA -0.273 3.848 4.120 0.001 0.000 0.252 96 V C 2.134 178.160 176.094 -0.114 0.000 1.068 96 V CA 2.470 64.651 62.300 -0.198 0.000 1.061 96 V CB -0.811 30.933 31.823 -0.131 0.000 0.656 96 V HN 0.567 nan 8.190 nan 0.000 0.455 97 T N -3.875 110.625 114.554 -0.089 0.000 3.092 97 T HA 0.088 4.438 4.350 0.001 0.000 0.258 97 T C 1.385 176.007 174.700 -0.131 0.000 1.031 97 T CA -0.016 62.021 62.100 -0.106 0.000 0.925 97 T CB -0.291 68.530 68.868 -0.079 0.000 1.036 97 T HN 0.317 nan 8.240 nan 0.000 0.544 98 F N 3.739 123.534 119.950 -0.260 0.000 2.120 98 F HA 0.075 4.602 4.527 0.001 0.000 0.300 98 F C -1.200 174.298 175.800 -0.502 0.000 1.095 98 F CA 0.720 58.510 58.000 -0.350 0.000 1.249 98 F CB -1.032 37.584 39.000 -0.640 0.000 0.995 98 F HN 0.188 nan 8.300 nan 0.000 0.480 99 P HA -0.141 nan 4.420 nan 0.000 0.217 99 P C 2.125 178.633 177.300 -1.320 0.000 1.150 99 P CA 1.615 64.027 63.100 -1.146 0.000 0.832 99 P CB -0.051 31.102 31.700 -0.911 0.000 0.787 100 V N -0.082 119.352 119.914 -0.800 0.000 2.392 100 V HA -0.257 3.863 4.120 0.001 0.000 0.249 100 V C 2.401 178.281 176.094 -0.358 0.000 1.059 100 V CA 1.878 63.900 62.300 -0.464 0.000 1.051 100 V CB -0.927 30.764 31.823 -0.221 0.000 0.658 100 V HN 0.100 nan 8.190 nan 0.000 0.455 101 R N -0.930 119.272 120.500 -0.496 0.000 2.153 101 R HA -0.018 4.322 4.340 0.001 0.000 0.218 101 R C 2.194 178.329 176.300 -0.275 0.000 1.072 101 R CA 0.719 56.536 56.100 -0.472 0.000 0.990 101 R CB -0.247 29.392 30.300 -1.103 0.000 0.889 101 R HN 0.389 nan 8.270 nan 0.000 0.452 102 V N 0.824 120.455 119.914 -0.472 0.000 2.261 102 V HA -0.270 3.850 4.120 0.001 0.000 0.246 102 V C 1.959 178.059 176.094 0.011 0.000 1.047 102 V CA 1.774 63.895 62.300 -0.297 0.000 1.015 102 V CB -0.517 31.005 31.823 -0.503 0.000 0.642 102 V HN 0.131 nan 8.190 nan 0.000 0.446 103 F N 0.741 120.655 119.950 -0.060 0.000 2.063 103 F HA -0.248 4.279 4.527 0.001 0.000 0.298 103 F C 2.511 178.330 175.800 0.032 0.000 1.109 103 F CA 2.024 60.019 58.000 -0.009 0.000 1.212 103 F CB -1.680 37.302 39.000 -0.031 0.000 0.973 103 F HN 0.389 nan 8.300 nan 0.000 0.480 104 H N 0.075 119.237 119.070 0.153 0.000 2.352 104 H HA -0.133 4.423 4.556 0.001 0.000 0.299 104 H C 1.962 177.351 175.328 0.101 0.000 1.097 104 H CA 1.911 58.021 56.048 0.103 0.000 1.311 104 H CB -0.524 29.285 29.762 0.079 0.000 1.377 104 H HN 0.273 nan 8.280 nan 0.000 0.504 105 L N 0.193 121.384 121.223 -0.054 0.000 2.465 105 L HA -0.059 4.281 4.340 0.001 0.000 0.224 105 L C 1.877 178.716 176.870 -0.053 0.000 1.145 105 L CA 0.316 55.077 54.840 -0.131 0.000 0.834 105 L CB -0.124 41.933 42.059 -0.003 0.000 0.944 105 L HN 0.402 nan 8.230 nan 0.000 0.451 106 L N -0.423 120.819 121.223 0.032 0.000 2.554 106 L HA 0.069 4.409 4.340 0.001 0.000 0.226 106 L C 1.489 178.382 176.870 0.038 0.000 1.137 106 L CA 0.715 55.602 54.840 0.079 0.000 0.863 106 L CB -0.320 41.849 42.059 0.184 0.000 0.985 106 L HN 0.516 nan 8.230 nan 0.000 0.451 107 G N -0.151 108.637 108.800 -0.021 0.000 2.157 107 G HA2 -0.248 3.712 3.960 0.001 0.000 0.248 107 G HA3 -0.248 3.712 3.960 0.001 0.000 0.248 107 G C 0.323 175.232 174.900 0.016 0.000 0.979 107 G CA 0.083 45.171 45.100 -0.020 0.000 0.650 107 G HN 0.094 nan 8.290 nan 0.000 0.529 108 V N 1.690 121.629 119.914 0.043 0.000 2.763 108 V HA 0.371 4.492 4.120 0.001 0.000 0.306 108 V C 1.309 177.445 176.094 0.070 0.000 1.059 108 V CA 1.480 63.803 62.300 0.039 0.000 1.138 108 V CB 1.451 33.283 31.823 0.015 0.000 0.940 108 V HN 0.610 nan 8.190 nan 0.000 0.489 109 D N 0.580 121.009 120.400 0.049 0.000 2.520 109 D HA 0.120 4.760 4.640 0.001 0.000 0.223 109 D C 0.251 176.581 176.300 0.050 0.000 1.186 109 D CA 0.003 54.042 54.000 0.065 0.000 0.821 109 D CB 0.573 41.405 40.800 0.054 0.000 1.072 109 D HN 0.487 nan 8.370 nan 0.000 0.518 110 T N 0.508 115.082 114.554 0.033 0.000 2.900 110 T HA 0.567 4.917 4.350 0.001 0.000 0.295 110 T C -1.540 173.178 174.700 0.029 0.000 1.044 110 T CA -0.692 61.428 62.100 0.033 0.000 0.995 110 T CB 2.226 71.108 68.868 0.023 0.000 1.072 110 T HN 0.083 nan 8.240 nan 0.000 0.473 111 L N 2.970 124.223 121.223 0.050 0.000 2.356 111 L HA 0.788 5.129 4.340 0.001 0.000 0.277 111 L C -1.345 175.577 176.870 0.087 0.000 0.996 111 L CA -0.591 54.278 54.840 0.047 0.000 0.822 111 L CB 1.644 43.732 42.059 0.049 0.000 1.256 111 L HN 0.468 nan 8.230 nan 0.000 0.413 112 V N 5.659 125.618 119.914 0.076 0.000 2.370 112 V HA 0.608 4.728 4.120 0.001 0.000 0.283 112 V C -0.384 175.715 176.094 0.009 0.000 1.023 112 V CA -0.567 61.813 62.300 0.133 0.000 0.857 112 V CB 1.673 33.614 31.823 0.197 0.000 0.985 112 V HN 0.634 nan 8.190 nan 0.000 0.443 113 V N 2.201 122.072 119.914 -0.072 0.000 2.495 113 V HA 0.975 5.096 4.120 0.001 0.000 0.298 113 V C -0.085 175.795 176.094 -0.357 0.000 1.031 113 V CA -0.287 61.914 62.300 -0.166 0.000 0.871 113 V CB 1.577 33.316 31.823 -0.138 0.000 0.988 113 V HN 0.919 nan 8.190 nan 0.000 0.432 114 T N 1.468 115.789 114.554 -0.388 0.000 2.916 114 T HA 0.889 5.240 4.350 0.001 0.000 0.292 114 T C -0.698 173.802 174.700 -0.334 0.000 1.064 114 T CA -0.382 61.347 62.100 -0.618 0.000 1.011 114 T CB 2.114 70.565 68.868 -0.694 0.000 1.152 114 T HN 1.511 nan 8.240 nan 0.000 0.510 115 N N -0.519 118.021 118.700 -0.267 0.000 3.046 115 N HA 0.593 5.333 4.740 0.001 0.000 0.243 115 N C -1.492 174.026 175.510 0.012 0.000 1.452 115 N CA -0.915 52.091 53.050 -0.073 0.000 0.882 115 N CB 1.052 39.510 38.487 -0.048 0.000 1.425 115 N HN 1.004 nan 8.380 nan 0.000 0.517 116 A N -0.356 122.522 122.820 0.097 0.000 2.295 116 A HA 0.948 5.268 4.320 0.001 0.000 0.318 116 A C -0.328 177.364 177.584 0.180 0.000 1.134 116 A CA 0.018 52.131 52.037 0.126 0.000 0.827 116 A CB 0.352 19.431 19.000 0.131 0.000 1.136 116 A HN 1.302 nan 8.150 nan 0.000 0.493 117 A N 0.389 123.307 122.820 0.164 0.000 2.606 117 A HA 0.772 5.092 4.320 0.001 0.000 0.293 117 A C -0.014 177.639 177.584 0.114 0.000 1.082 117 A CA -0.060 52.081 52.037 0.173 0.000 0.685 117 A CB 0.921 20.064 19.000 0.238 0.000 1.284 117 A HN 1.936 nan 8.150 nan 0.000 0.408 118 G N -0.269 108.579 108.800 0.080 0.000 2.377 118 G HA2 0.545 4.506 3.960 0.001 0.000 0.299 118 G HA3 0.545 4.506 3.960 0.001 0.000 0.299 118 G C 0.304 175.237 174.900 0.055 0.000 1.150 118 G CA 0.141 45.263 45.100 0.036 0.000 0.847 118 G HN 1.338 nan 8.290 nan 0.000 0.501 119 G N 0.431 109.270 108.800 0.066 0.000 2.333 119 G HA2 0.424 4.385 3.960 0.001 0.000 0.290 119 G HA3 0.424 4.385 3.960 0.001 0.000 0.290 119 G C 0.697 175.594 174.900 -0.005 0.000 1.150 119 G CA -0.499 44.673 45.100 0.120 0.000 0.895 119 G HN 0.506 nan 8.290 nan 0.000 0.444 120 L N 2.300 123.483 121.223 -0.066 0.000 2.362 120 L HA 0.160 4.500 4.340 0.001 0.000 0.204 120 L C 1.417 178.145 176.870 -0.235 0.000 1.060 120 L CA -0.298 54.463 54.840 -0.131 0.000 0.827 120 L CB -0.169 41.823 42.059 -0.112 0.000 1.027 120 L HN 0.425 nan 8.230 nan 0.000 0.474 121 N N 2.273 120.700 118.700 -0.455 0.000 2.301 121 N HA -0.058 4.682 4.740 0.001 0.000 0.267 121 N C -1.668 173.580 175.510 -0.436 0.000 1.304 121 N CA -0.574 52.081 53.050 -0.659 0.000 0.851 121 N CB 1.268 38.849 38.487 -1.510 0.000 1.070 121 N HN 0.034 nan 8.380 nan 0.000 0.483 122 P HA -0.140 nan 4.420 nan 0.000 0.222 122 P C 0.730 177.976 177.300 -0.090 0.000 1.147 122 P CA 1.312 64.329 63.100 -0.138 0.000 0.790 122 P CB 0.144 31.783 31.700 -0.103 0.000 0.780 123 K N -1.972 118.361 120.400 -0.112 0.000 2.426 123 K HA 0.052 4.373 4.320 0.001 0.000 0.193 123 K C 0.464 177.174 176.600 0.184 0.000 1.028 123 K CA -0.100 56.198 56.287 0.017 0.000 1.047 123 K CB -0.246 32.271 32.500 0.028 0.000 0.821 123 K HN -0.135 nan 8.250 nan 0.000 0.513 124 F N 2.645 122.581 119.950 -0.023 0.000 2.406 124 F HA 0.339 4.867 4.527 0.001 0.000 0.327 124 F C 0.464 176.252 175.800 -0.021 0.000 1.153 124 F CA -1.171 56.814 58.000 -0.024 0.000 1.218 124 F CB 0.678 39.662 39.000 -0.026 0.000 1.215 124 F HN 0.024 nan 8.300 nan 0.000 0.570 125 E N -0.302 119.995 120.200 0.161 0.000 2.343 125 E HA 0.398 4.748 4.350 0.001 0.000 0.270 125 E C -1.336 175.288 176.600 0.040 0.000 0.895 125 E CA -1.070 55.376 56.400 0.077 0.000 0.767 125 E CB 2.766 32.495 29.700 0.047 0.000 1.248 125 E HN 0.163 nan 8.360 nan 0.000 0.440 126 V N 2.117 122.049 119.914 0.030 0.000 2.584 126 V HA 0.125 4.245 4.120 0.001 0.000 0.303 126 V C 1.303 177.402 176.094 0.007 0.000 1.035 126 V CA 2.141 64.450 62.300 0.016 0.000 1.172 126 V CB 0.152 31.981 31.823 0.009 0.000 0.896 126 V HN 1.097 nan 8.190 nan 0.000 0.486 127 G N 3.935 112.735 108.800 0.001 0.000 2.307 127 G HA2 -0.178 3.783 3.960 0.001 0.000 0.210 127 G HA3 -0.178 3.783 3.960 0.001 0.000 0.210 127 G C -0.023 174.859 174.900 -0.031 0.000 1.005 127 G CA -0.062 45.039 45.100 0.001 0.000 0.634 127 G HN 0.662 nan 8.290 nan 0.000 0.496 128 D N 0.820 121.176 120.400 -0.073 0.000 2.478 128 D HA 0.407 5.048 4.640 0.001 0.000 0.234 128 D C 0.746 176.908 176.300 -0.230 0.000 1.154 128 D CA 0.521 54.412 54.000 -0.183 0.000 0.874 128 D CB 0.738 41.368 40.800 -0.284 0.000 1.198 128 D HN 0.404 nan 8.370 nan 0.000 0.455 129 I N 1.890 122.245 120.570 -0.359 0.000 2.412 129 I HA 0.280 4.451 4.170 0.001 0.000 0.296 129 I C 0.106 175.943 176.117 -0.468 0.000 0.987 129 I CA -0.558 60.515 61.300 -0.378 0.000 1.180 129 I CB 1.410 39.038 38.000 -0.620 0.000 1.340 129 I HN 0.112 nan 8.210 nan 0.000 0.455 130 M N 7.192 126.613 119.600 -0.298 0.000 2.134 130 M HA 0.392 4.873 4.480 0.001 0.000 0.310 130 M C -1.451 174.780 176.300 -0.115 0.000 0.966 130 M CA -0.941 54.181 55.300 -0.295 0.000 0.922 130 M CB 1.475 33.902 32.600 -0.288 0.000 1.537 130 M HN 0.404 nan 8.290 nan 0.000 0.424 131 L N 5.290 126.434 121.223 -0.132 0.000 2.483 131 L HA 0.256 4.596 4.340 0.001 0.000 0.276 131 L C -0.707 176.103 176.870 -0.099 0.000 1.213 131 L CA 0.795 55.600 54.840 -0.058 0.000 0.843 131 L CB 0.519 42.577 42.059 -0.002 0.000 1.107 131 L HN 0.642 nan 8.230 nan 0.000 0.487 132 I N 5.164 125.614 120.570 -0.201 0.000 2.297 132 I HA 0.241 4.412 4.170 0.001 0.000 0.291 132 I C 1.170 177.013 176.117 -0.457 0.000 1.033 132 I CA -0.061 61.020 61.300 -0.365 0.000 1.253 132 I CB 0.799 38.474 38.000 -0.542 0.000 1.396 132 I HN 0.669 nan 8.210 nan 0.000 0.476 133 R N 2.989 123.310 120.500 -0.297 0.000 2.112 133 R HA 0.072 4.412 4.340 0.001 0.000 0.216 133 R C 0.105 176.263 176.300 -0.236 0.000 1.080 133 R CA 0.935 56.936 56.100 -0.165 0.000 0.996 133 R CB 0.417 30.690 30.300 -0.045 0.000 0.902 133 R HN 0.649 nan 8.270 nan 0.000 0.449 134 D N -1.553 118.645 120.400 -0.337 0.000 2.643 134 D HA 0.179 4.820 4.640 0.001 0.000 0.283 134 D C -1.541 174.675 176.300 -0.140 0.000 1.242 134 D CA -0.498 53.381 54.000 -0.201 0.000 0.863 134 D CB 1.389 42.159 40.800 -0.050 0.000 1.382 134 D HN 0.304 nan 8.370 nan 0.000 0.444 135 H N -1.144 117.987 119.070 0.102 0.000 2.985 135 H HA 0.660 5.217 4.556 0.001 0.000 0.360 135 H C -1.000 174.383 175.328 0.091 0.000 1.221 135 H CA -0.969 55.158 56.048 0.132 0.000 1.121 135 H CB 1.319 31.224 29.762 0.239 0.000 1.854 135 H HN 0.232 nan 8.280 nan 0.000 0.551 136 I N 2.225 122.972 120.570 0.295 0.000 2.411 136 I HA 0.060 4.230 4.170 0.001 0.000 0.284 136 I C -0.126 175.971 176.117 -0.034 0.000 1.012 136 I CA -0.630 60.739 61.300 0.115 0.000 1.119 136 I CB 1.389 39.410 38.000 0.034 0.000 1.261 136 I HN 0.498 nan 8.210 nan 0.000 0.448 137 N N 7.302 125.905 118.700 -0.162 0.000 3.188 137 N HA 0.230 4.971 4.740 0.001 0.000 0.279 137 N C 0.944 176.119 175.510 -0.559 0.000 1.213 137 N CA 0.023 52.894 53.050 -0.299 0.000 1.138 137 N CB 0.323 38.679 38.487 -0.219 0.000 1.417 137 N HN 0.623 nan 8.380 nan 0.000 0.526 138 L N 1.621 122.585 121.223 -0.433 0.000 1.990 138 L HA -0.151 4.190 4.340 0.001 0.000 0.213 138 L C -0.522 176.242 176.870 -0.177 0.000 1.072 138 L CA 1.550 56.180 54.840 -0.350 0.000 0.755 138 L CB -1.576 40.410 42.059 -0.122 0.000 0.889 138 L HN 0.342 nan 8.230 nan 0.000 0.432 139 P HA -0.159 nan 4.420 nan 0.000 0.216 139 P C 1.545 178.836 177.300 -0.014 0.000 1.150 139 P CA 1.777 64.858 63.100 -0.031 0.000 0.843 139 P CB -0.253 31.433 31.700 -0.023 0.000 0.787 140 G N -1.269 107.488 108.800 -0.073 0.000 2.450 140 G HA2 -0.259 3.702 3.960 0.001 0.000 0.220 140 G HA3 -0.259 3.702 3.960 0.001 0.000 0.220 140 G C 1.134 176.120 174.900 0.143 0.000 1.130 140 G CA 0.330 45.431 45.100 0.001 0.000 0.760 140 G HN 0.129 nan 8.290 nan 0.000 0.557 141 F N 1.531 121.509 119.950 0.047 0.000 2.269 141 F HA 0.040 4.567 4.527 0.001 0.000 0.301 141 F C 2.781 178.603 175.800 0.037 0.000 1.082 141 F CA 0.762 58.789 58.000 0.045 0.000 1.360 141 F CB -0.509 38.515 39.000 0.041 0.000 1.041 141 F HN 0.104 nan 8.300 nan 0.000 0.512 142 S N -1.464 114.370 115.700 0.223 0.000 2.528 142 S HA 0.308 4.778 4.470 0.001 0.000 0.219 142 S C 1.880 176.538 174.600 0.097 0.000 0.985 142 S CA 0.767 59.046 58.200 0.132 0.000 0.914 142 S CB 0.162 63.421 63.200 0.098 0.000 0.776 142 S HN 0.563 nan 8.310 nan 0.000 0.526 143 G N 0.509 109.368 108.800 0.099 0.000 2.480 143 G HA2 -0.134 3.827 3.960 0.001 0.000 0.193 143 G HA3 -0.134 3.827 3.960 0.001 0.000 0.193 143 G C -0.094 174.845 174.900 0.064 0.000 1.004 143 G CA -0.627 44.519 45.100 0.077 0.000 0.696 143 G HN 0.316 nan 8.290 nan 0.000 0.478 144 Q N 1.615 121.447 119.800 0.054 0.000 2.641 144 Q HA 0.261 4.601 4.340 0.001 0.000 0.225 144 Q C -0.476 175.541 176.000 0.028 0.000 1.309 144 Q CA 0.185 56.010 55.803 0.038 0.000 0.935 144 Q CB 0.187 28.939 28.738 0.023 0.000 1.557 144 Q HN 0.518 nan 8.270 nan 0.000 0.563 145 N N 2.421 121.144 118.700 0.037 0.000 2.295 145 N HA 0.257 4.997 4.740 0.001 0.000 0.293 145 N C -2.215 173.312 175.510 0.028 0.000 1.040 145 N CA -1.882 51.183 53.050 0.025 0.000 0.840 145 N CB 2.139 40.648 38.487 0.037 0.000 1.468 145 N HN -0.046 nan 8.380 nan 0.000 0.478 146 P HA -0.042 nan 4.420 nan 0.000 0.221 146 P C 1.198 178.506 177.300 0.014 0.000 1.145 146 P CA 1.014 64.133 63.100 0.033 0.000 0.795 146 P CB 0.407 32.101 31.700 -0.010 0.000 0.775 147 L N -1.602 119.587 121.223 -0.058 0.000 2.554 147 L HA 0.102 4.443 4.340 0.001 0.000 0.226 147 L C 1.579 178.407 176.870 -0.070 0.000 1.137 147 L CA -0.299 54.461 54.840 -0.132 0.000 0.863 147 L CB -0.587 41.325 42.059 -0.244 0.000 0.985 147 L HN -0.095 nan 8.230 nan 0.000 0.451 148 R N 1.467 121.961 120.500 -0.009 0.000 2.523 148 R HA 0.269 4.610 4.340 0.001 0.000 0.281 148 R C 0.320 176.614 176.300 -0.010 0.000 0.969 148 R CA 1.090 57.195 56.100 0.008 0.000 1.093 148 R CB 0.078 30.405 30.300 0.044 0.000 0.917 148 R HN 0.264 nan 8.270 nan 0.000 0.408 149 G N 3.745 112.531 108.800 -0.024 0.000 2.462 149 G HA2 -0.139 3.821 3.960 0.001 0.000 0.685 149 G HA3 -0.139 3.821 3.960 0.001 0.000 0.685 149 G C -2.767 172.105 174.900 -0.047 0.000 1.295 149 G CA -0.987 44.088 45.100 -0.041 0.000 0.941 149 G HN 0.558 nan 8.290 nan 0.000 0.554 150 P HA 0.241 nan 4.420 nan 0.000 0.265 150 P C -0.029 177.259 177.300 -0.020 0.000 1.193 150 P CA 0.026 63.106 63.100 -0.033 0.000 0.765 150 P CB 0.463 32.148 31.700 -0.024 0.000 0.823 151 N N 1.848 120.531 118.700 -0.028 0.000 2.524 151 N HA 0.163 4.904 4.740 0.001 0.000 0.283 151 N C -0.887 174.657 175.510 0.057 0.000 1.142 151 N CA -0.283 52.771 53.050 0.006 0.000 0.984 151 N CB 0.504 38.969 38.487 -0.037 0.000 1.155 151 N HN 0.210 nan 8.380 nan 0.000 0.467 152 D N 1.844 122.331 120.400 0.145 0.000 2.414 152 D HA 0.139 4.779 4.640 0.001 0.000 0.232 152 D C 0.251 176.609 176.300 0.096 0.000 1.070 152 D CA -0.229 53.846 54.000 0.125 0.000 0.839 152 D CB 0.905 41.854 40.800 0.248 0.000 1.079 152 D HN 0.499 nan 8.370 nan 0.000 0.521 153 E N 2.663 122.860 120.200 -0.006 0.000 2.333 153 E HA -0.123 4.227 4.350 0.001 0.000 0.198 153 E C 1.466 178.003 176.600 -0.104 0.000 1.007 153 E CA 0.467 56.843 56.400 -0.041 0.000 0.845 153 E CB 0.236 29.903 29.700 -0.056 0.000 0.766 153 E HN 0.523 nan 8.360 nan 0.000 0.507 154 R N -0.667 119.712 120.500 -0.201 0.000 2.193 154 R HA -0.093 4.247 4.340 0.001 0.000 0.229 154 R C 1.738 177.852 176.300 -0.311 0.000 1.110 154 R CA 0.932 56.825 56.100 -0.346 0.000 0.988 154 R CB -0.075 29.804 30.300 -0.701 0.000 0.871 154 R HN 0.123 nan 8.270 nan 0.000 0.458 155 F N -1.118 118.802 119.950 -0.050 0.000 2.374 155 F HA 0.294 4.821 4.527 0.001 0.000 0.291 155 F C 1.374 176.926 175.800 -0.413 0.000 1.084 155 F CA 0.776 58.688 58.000 -0.147 0.000 1.413 155 F CB 0.294 39.267 39.000 -0.045 0.000 1.099 155 F HN 0.036 nan 8.300 nan 0.000 0.534 156 G N -0.845 107.772 108.800 -0.305 0.000 2.342 156 G HA2 0.371 4.331 3.960 0.001 0.000 0.297 156 G HA3 0.371 4.331 3.960 0.001 0.000 0.297 156 G C -2.055 172.696 174.900 -0.248 0.000 1.313 156 G CA -0.773 43.907 45.100 -0.700 0.000 0.830 156 G HN 0.028 nan 8.290 nan 0.000 0.506 157 D N -0.684 119.650 120.400 -0.110 0.000 2.466 157 D HA 0.505 5.146 4.640 0.001 0.000 0.262 157 D C 1.425 177.784 176.300 0.098 0.000 1.177 157 D CA -0.839 53.184 54.000 0.040 0.000 1.035 157 D CB 1.063 41.880 40.800 0.029 0.000 1.105 157 D HN 0.239 nan 8.370 nan 0.000 0.551 158 R N -0.704 119.727 120.500 -0.115 0.000 2.081 158 R HA 0.007 4.348 4.340 0.001 0.000 0.235 158 R C -0.004 175.964 176.300 -0.554 0.000 1.131 158 R CA 0.985 56.795 56.100 -0.482 0.000 0.960 158 R CB -0.390 29.364 30.300 -0.910 0.000 0.856 158 R HN 0.554 nan 8.270 nan 0.000 0.436 159 F N 1.846 121.848 119.950 0.086 0.000 2.531 159 F HA 0.366 4.894 4.527 0.001 0.000 0.333 159 F C -1.889 173.960 175.800 0.082 0.000 1.292 159 F CA -2.451 55.592 58.000 0.071 0.000 1.184 159 F CB 0.850 39.881 39.000 0.052 0.000 1.426 159 F HN -0.076 nan 8.300 nan 0.000 0.559 160 P HA 0.410 nan 4.420 nan 0.000 0.274 160 P C -0.483 176.908 177.300 0.151 0.000 1.237 160 P CA -0.296 62.913 63.100 0.181 0.000 0.793 160 P CB 1.433 33.261 31.700 0.212 0.000 0.977 161 A N 2.339 125.224 122.820 0.108 0.000 2.304 161 A HA 0.552 4.872 4.320 0.001 0.000 0.301 161 A C 0.763 178.389 177.584 0.070 0.000 1.132 161 A CA -0.446 51.644 52.037 0.087 0.000 0.819 161 A CB 0.366 19.406 19.000 0.066 0.000 1.094 161 A HN 0.490 nan 8.150 nan 0.000 0.492 162 M N 1.394 121.033 119.600 0.066 0.000 2.300 162 M HA 0.033 4.513 4.480 0.001 0.000 0.313 162 M C 1.671 177.976 176.300 0.009 0.000 0.988 162 M CA 0.727 56.051 55.300 0.040 0.000 1.012 162 M CB -0.646 32.003 32.600 0.081 0.000 1.586 162 M HN 0.880 nan 8.290 nan 0.000 0.562 163 S N 1.235 116.953 115.700 0.030 0.000 2.419 163 S HA -0.128 4.342 4.470 0.001 0.000 0.233 163 S C 0.961 175.581 174.600 0.034 0.000 1.016 163 S CA 1.539 59.756 58.200 0.029 0.000 0.974 163 S CB -0.646 62.576 63.200 0.037 0.000 0.786 163 S HN 0.536 nan 8.310 nan 0.000 0.492 164 D N 0.994 121.410 120.400 0.026 0.000 2.491 164 D HA 0.521 5.161 4.640 0.001 0.000 0.228 164 D C 1.270 177.571 176.300 0.001 0.000 1.183 164 D CA 0.275 54.294 54.000 0.031 0.000 0.827 164 D CB -0.034 40.782 40.800 0.027 0.000 0.989 164 D HN 0.356 nan 8.370 nan 0.000 0.494 165 A N 0.034 122.827 122.820 -0.044 0.000 1.883 165 A HA -0.144 4.177 4.320 0.001 0.000 0.217 165 A C 0.371 177.734 177.584 -0.369 0.000 1.186 165 A CA 0.764 52.652 52.037 -0.247 0.000 0.624 165 A CB -0.791 17.961 19.000 -0.412 0.000 0.822 165 A HN 0.335 nan 8.150 nan 0.000 0.444 166 Y N 0.697 121.011 120.300 0.023 0.000 2.518 166 Y HA 0.359 4.910 4.550 0.001 0.000 0.344 166 Y C -0.039 175.912 175.900 0.085 0.000 0.982 166 Y CA -1.436 56.695 58.100 0.052 0.000 1.234 166 Y CB 0.048 38.525 38.460 0.028 0.000 1.114 166 Y HN 0.256 nan 8.280 nan 0.000 0.515 167 D N 2.914 123.423 120.400 0.183 0.000 2.819 167 D HA -0.131 4.510 4.640 0.001 0.000 0.236 167 D C 1.519 177.922 176.300 0.172 0.000 1.181 167 D CA 0.653 54.746 54.000 0.154 0.000 0.855 167 D CB 0.622 41.510 40.800 0.147 0.000 1.146 167 D HN 0.571 nan 8.370 nan 0.000 0.540 168 R N 2.217 122.792 120.500 0.124 0.000 2.094 168 R HA -0.200 4.141 4.340 0.001 0.000 0.239 168 R C 1.641 177.998 176.300 0.094 0.000 1.137 168 R CA 2.076 58.240 56.100 0.107 0.000 0.943 168 R CB -0.290 30.057 30.300 0.078 0.000 0.850 168 R HN 0.539 nan 8.270 nan 0.000 0.433 169 T N 1.195 115.791 114.554 0.071 0.000 2.635 169 T HA -0.210 4.140 4.350 0.001 0.000 0.267 169 T C 1.790 176.512 174.700 0.036 0.000 1.040 169 T CA 1.741 63.868 62.100 0.046 0.000 1.156 169 T CB -0.146 68.738 68.868 0.028 0.000 0.863 169 T HN 0.173 nan 8.240 nan 0.000 0.430 170 M N 0.794 120.421 119.600 0.045 0.000 2.279 170 M HA 0.035 4.516 4.480 0.001 0.000 0.264 170 M C 2.215 178.525 176.300 0.016 0.000 1.062 170 M CA 1.222 56.500 55.300 -0.038 0.000 1.099 170 M CB -1.034 31.550 32.600 -0.026 0.000 1.394 170 M HN 0.225 nan 8.290 nan 0.000 0.426 171 R N -0.522 120.085 120.500 0.179 0.000 2.090 171 R HA -0.111 4.230 4.340 0.001 0.000 0.228 171 R C 2.222 178.603 176.300 0.134 0.000 1.110 171 R CA 1.131 57.372 56.100 0.236 0.000 0.973 171 R CB -0.166 30.275 30.300 0.235 0.000 0.869 171 R HN 0.473 nan 8.270 nan 0.000 0.440 172 Q N 0.150 120.002 119.800 0.087 0.000 2.016 172 Q HA -0.086 4.255 4.340 0.001 0.000 0.200 172 Q C 2.065 178.093 176.000 0.048 0.000 0.978 172 Q CA 1.391 57.232 55.803 0.064 0.000 0.833 172 Q CB -0.024 28.744 28.738 0.050 0.000 0.895 172 Q HN 0.195 nan 8.270 nan 0.000 0.427 173 R N 0.010 120.518 120.500 0.013 0.000 2.170 173 R HA -0.142 4.199 4.340 0.001 0.000 0.242 173 R C 2.082 178.369 176.300 -0.020 0.000 1.145 173 R CA 1.089 57.178 56.100 -0.018 0.000 0.984 173 R CB -0.295 29.967 30.300 -0.063 0.000 0.869 173 R HN 0.230 nan 8.270 nan 0.000 0.455 174 A N 0.747 123.562 122.820 -0.008 0.000 1.930 174 A HA -0.054 4.266 4.320 0.001 0.000 0.215 174 A C 1.994 179.703 177.584 0.209 0.000 1.176 174 A CA 0.646 52.716 52.037 0.054 0.000 0.632 174 A CB -0.138 18.931 19.000 0.116 0.000 0.819 174 A HN 0.066 nan 8.150 nan 0.000 0.445 175 L N 0.443 121.761 121.223 0.157 0.000 2.046 175 L HA -0.145 4.196 4.340 0.001 0.000 0.208 175 L C 2.675 179.665 176.870 0.199 0.000 1.077 175 L CA 2.092 57.032 54.840 0.166 0.000 0.747 175 L CB -1.689 40.432 42.059 0.104 0.000 0.896 175 L HN 0.391 nan 8.230 nan 0.000 0.432 176 S N -0.048 115.731 115.700 0.131 0.000 2.456 176 S HA -0.276 4.195 4.470 0.001 0.000 0.232 176 S C 1.822 176.506 174.600 0.140 0.000 1.046 176 S CA 2.241 60.503 58.200 0.104 0.000 1.175 176 S CB -0.969 62.263 63.200 0.054 0.000 1.129 176 S HN 0.476 nan 8.310 nan 0.000 0.420 177 T N 0.668 115.299 114.554 0.129 0.000 2.858 177 T HA -0.215 4.135 4.350 0.001 0.000 0.263 177 T C 1.145 176.017 174.700 0.286 0.000 1.072 177 T CA 1.483 63.672 62.100 0.150 0.000 1.141 177 T CB -0.412 68.499 68.868 0.072 0.000 0.821 177 T HN 0.592 nan 8.240 nan 0.000 0.517 178 W N 1.572 122.956 121.300 0.139 0.000 2.539 178 W HA 0.034 4.694 4.660 0.001 0.000 0.281 178 W C 1.733 178.274 176.519 0.035 0.000 1.220 178 W CA 0.368 57.777 57.345 0.106 0.000 1.332 178 W CB 0.019 29.514 29.460 0.059 0.000 1.095 178 W HN 0.248 nan 8.180 nan 0.000 0.571 179 K N 0.795 121.250 120.400 0.092 0.000 2.026 179 K HA -0.258 4.062 4.320 0.001 0.000 0.208 179 K C 1.879 178.437 176.600 -0.071 0.000 1.048 179 K CA 1.939 58.218 56.287 -0.012 0.000 0.929 179 K CB -0.652 31.875 32.500 0.045 0.000 0.713 179 K HN -0.040 nan 8.250 nan 0.000 0.439 180 Q N 0.481 120.267 119.800 -0.022 0.000 2.197 180 Q HA -0.141 4.200 4.340 0.001 0.000 0.211 180 Q C 1.960 177.908 176.000 -0.088 0.000 0.993 180 Q CA 1.880 57.662 55.803 -0.035 0.000 0.883 180 Q CB -0.163 28.577 28.738 0.002 0.000 0.916 180 Q HN 0.317 nan 8.270 nan 0.000 0.418 181 M N -1.473 118.032 119.600 -0.157 0.000 2.492 181 M HA 0.056 4.536 4.480 0.001 0.000 0.262 181 M C 0.584 176.703 176.300 -0.302 0.000 1.090 181 M CA 0.674 55.826 55.300 -0.247 0.000 1.110 181 M CB 0.182 32.568 32.600 -0.357 0.000 1.407 181 M HN 0.351 nan 8.290 nan 0.000 0.470 182 G N 2.739 111.356 108.800 -0.304 0.000 2.363 182 G HA2 -0.190 3.771 3.960 0.001 0.000 0.286 182 G HA3 -0.190 3.771 3.960 0.001 0.000 0.286 182 G C -0.565 174.151 174.900 -0.307 0.000 0.975 182 G CA -0.083 44.868 45.100 -0.249 0.000 1.309 182 G HN 0.427 nan 8.290 nan 0.000 0.491 183 E N 0.113 120.037 120.200 -0.459 0.000 2.214 183 E HA 0.352 4.703 4.350 0.001 0.000 0.274 183 E C 1.206 177.717 176.600 -0.147 0.000 0.977 183 E CA -0.753 55.408 56.400 -0.400 0.000 0.827 183 E CB 1.192 30.423 29.700 -0.780 0.000 1.130 183 E HN 0.463 nan 8.360 nan 0.000 0.394 184 Q N 0.792 120.550 119.800 -0.071 0.000 2.016 184 Q HA -0.035 4.305 4.340 0.001 0.000 0.200 184 Q C 0.284 176.316 176.000 0.053 0.000 0.978 184 Q CA 1.114 56.913 55.803 -0.007 0.000 0.833 184 Q CB 0.095 28.829 28.738 -0.008 0.000 0.895 184 Q HN 0.103 nan 8.270 nan 0.000 0.427 185 R N 1.891 122.448 120.500 0.095 0.000 2.442 185 R HA 0.133 4.473 4.340 0.001 0.000 0.291 185 R C -0.202 176.274 176.300 0.293 0.000 1.069 185 R CA -0.003 56.184 56.100 0.144 0.000 1.022 185 R CB 0.243 30.616 30.300 0.123 0.000 0.976 185 R HN 0.329 nan 8.270 nan 0.000 0.443 186 E N 1.280 121.599 120.200 0.197 0.000 2.390 186 E HA -0.002 4.349 4.350 0.001 0.000 0.261 186 E C -0.430 176.133 176.600 -0.061 0.000 1.076 186 E CA -0.571 55.955 56.400 0.209 0.000 0.905 186 E CB 0.671 30.420 29.700 0.082 0.000 0.984 186 E HN 0.201 nan 8.360 nan 0.000 0.427 187 L N 4.373 125.344 121.223 -0.420 0.000 2.433 187 L HA 0.026 4.366 4.340 0.001 0.000 0.275 187 L C -0.304 176.284 176.870 -0.470 0.000 1.128 187 L CA 0.383 54.659 54.840 -0.941 0.000 0.875 187 L CB 0.583 41.907 42.059 -1.225 0.000 1.171 187 L HN 0.464 nan 8.230 nan 0.000 0.463 188 Q N 4.260 123.767 119.800 -0.488 0.000 2.312 188 Q HA 0.336 4.676 4.340 0.001 0.000 0.236 188 Q C -0.609 175.238 176.000 -0.255 0.000 0.965 188 Q CA -0.155 55.428 55.803 -0.368 0.000 0.894 188 Q CB 1.521 29.831 28.738 -0.713 0.000 1.225 188 Q HN 0.655 nan 8.270 nan 0.000 0.478 189 E N -1.128 119.022 120.200 -0.083 0.000 2.343 189 E HA 0.637 4.988 4.350 0.001 0.000 0.278 189 E C -1.131 175.525 176.600 0.093 0.000 0.910 189 E CA -0.439 55.952 56.400 -0.016 0.000 0.757 189 E CB 1.772 31.466 29.700 -0.009 0.000 1.218 189 E HN 0.744 nan 8.360 nan 0.000 0.435 190 G N 0.934 109.772 108.800 0.063 0.000 2.336 190 G HA2 0.198 4.158 3.960 0.001 0.000 0.286 190 G HA3 0.198 4.158 3.960 0.001 0.000 0.286 190 G C -1.307 173.616 174.900 0.038 0.000 1.269 190 G CA -0.618 44.537 45.100 0.091 0.000 0.873 190 G HN 0.374 nan 8.290 nan 0.000 0.494 191 T N 0.654 115.242 114.554 0.057 0.000 2.767 191 T HA 0.496 4.847 4.350 0.001 0.000 0.284 191 T C -1.137 173.627 174.700 0.106 0.000 0.973 191 T CA 0.025 62.154 62.100 0.047 0.000 0.996 191 T CB 1.049 69.937 68.868 0.033 0.000 0.927 191 T HN 0.507 nan 8.240 nan 0.000 0.456 192 Y N 4.168 124.460 120.300 -0.013 0.000 2.350 192 Y HA 0.553 5.104 4.550 0.001 0.000 0.340 192 Y C -0.232 175.696 175.900 0.047 0.000 1.006 192 Y CA -0.653 57.459 58.100 0.019 0.000 1.166 192 Y CB 0.720 39.179 38.460 -0.002 0.000 1.168 192 Y HN 0.411 nan 8.280 nan 0.000 0.502 193 V N 9.260 128.971 119.914 -0.338 0.000 2.407 193 V HA 0.311 4.432 4.120 0.001 0.000 0.278 193 V C -0.280 175.506 176.094 -0.512 0.000 1.037 193 V CA -0.743 61.395 62.300 -0.270 0.000 0.900 193 V CB 1.058 32.783 31.823 -0.162 0.000 0.983 193 V HN 0.955 nan 8.190 nan 0.000 0.459 194 M N 8.627 128.115 119.600 -0.187 0.000 2.180 194 M HA 0.635 5.115 4.480 0.001 0.000 0.358 194 M C -0.796 175.456 176.300 -0.079 0.000 1.233 194 M CA -0.229 55.022 55.300 -0.081 0.000 1.114 194 M CB 1.238 33.887 32.600 0.082 0.000 1.594 194 M HN 0.655 nan 8.290 nan 0.000 0.467 195 V N 2.463 122.349 119.914 -0.047 0.000 3.074 195 V HA 0.885 5.006 4.120 0.001 0.000 0.314 195 V C 0.216 176.332 176.094 0.037 0.000 1.117 195 V CA -0.132 62.160 62.300 -0.014 0.000 1.014 195 V CB 1.155 32.967 31.823 -0.019 0.000 1.057 195 V HN 0.966 nan 8.190 nan 0.000 0.438 196 A N 0.718 123.563 122.820 0.041 0.000 2.095 196 A HA 0.636 4.957 4.320 0.001 0.000 0.212 196 A C 1.732 179.390 177.584 0.123 0.000 1.162 196 A CA 1.136 53.225 52.037 0.086 0.000 0.753 196 A CB -1.027 18.009 19.000 0.061 0.000 0.840 196 A HN 2.781 nan 8.150 nan 0.000 0.468 197 G N 0.127 108.943 108.800 0.026 0.000 2.601 197 G HA2 -0.254 3.706 3.960 0.001 0.000 0.261 197 G HA3 -0.254 3.706 3.960 0.001 0.000 0.261 197 G C -1.071 173.787 174.900 -0.070 0.000 1.289 197 G CA 0.209 45.258 45.100 -0.085 0.000 0.920 197 G HN 0.414 nan 8.290 nan 0.000 0.571 198 P HA 0.198 nan 4.420 nan 0.000 0.261 198 P C 0.889 177.855 177.300 -0.557 0.000 1.268 198 P CA 0.963 63.732 63.100 -0.551 0.000 0.833 198 P CB -0.002 31.288 31.700 -0.683 0.000 1.231 199 S N -0.239 115.254 115.700 -0.345 0.000 2.614 199 S HA 0.379 4.849 4.470 0.001 0.000 0.265 199 S C -0.027 174.409 174.600 -0.274 0.000 1.303 199 S CA -0.507 57.509 58.200 -0.307 0.000 1.000 199 S CB 0.128 63.247 63.200 -0.136 0.000 0.935 199 S HN -0.155 nan 8.310 nan 0.000 0.551 200 F N 0.866 120.771 119.950 -0.076 0.000 2.370 200 F HA 0.450 4.977 4.527 0.001 0.000 0.324 200 F C 0.981 176.755 175.800 -0.043 0.000 1.116 200 F CA -0.957 57.007 58.000 -0.060 0.000 1.123 200 F CB 0.358 39.328 39.000 -0.050 0.000 1.238 200 F HN 0.534 nan 8.300 nan 0.000 0.536 201 E N -0.160 120.164 120.200 0.208 0.000 2.404 201 E HA 0.228 4.578 4.350 0.001 0.000 0.261 201 E C 0.148 176.784 176.600 0.061 0.000 1.074 201 E CA -0.218 56.235 56.400 0.088 0.000 0.917 201 E CB 0.209 29.939 29.700 0.050 0.000 0.965 201 E HN 0.584 nan 8.360 nan 0.000 0.433 202 T N -1.997 112.580 114.554 0.040 0.000 2.847 202 T HA 0.179 4.529 4.350 0.001 0.000 0.279 202 T C 1.283 175.976 174.700 -0.012 0.000 0.984 202 T CA -0.777 61.343 62.100 0.033 0.000 0.988 202 T CB 0.743 69.646 68.868 0.059 0.000 1.040 202 T HN 0.115 nan 8.240 nan 0.000 0.528 203 V N 1.557 121.439 119.914 -0.054 0.000 2.252 203 V HA -0.183 3.937 4.120 0.001 0.000 0.249 203 V C 3.158 179.187 176.094 -0.109 0.000 1.056 203 V CA 2.550 64.733 62.300 -0.195 0.000 1.022 203 V CB -1.677 29.784 31.823 -0.604 0.000 0.641 203 V HN 1.081 nan 8.190 nan 0.000 0.445 204 A N -0.804 122.021 122.820 0.008 0.000 1.972 204 A HA -0.240 4.080 4.320 0.001 0.000 0.219 204 A C 2.153 179.748 177.584 0.019 0.000 1.169 204 A CA 1.902 53.968 52.037 0.049 0.000 0.635 204 A CB -0.456 18.613 19.000 0.116 0.000 0.810 204 A HN 0.654 nan 8.150 nan 0.000 0.446 205 E N -0.827 119.382 120.200 0.015 0.000 2.047 205 E HA -0.169 4.181 4.350 0.001 0.000 0.191 205 E C 2.060 178.654 176.600 -0.011 0.000 0.987 205 E CA 1.294 57.699 56.400 0.009 0.000 0.799 205 E CB -0.398 29.312 29.700 0.016 0.000 0.752 205 E HN 0.657 nan 8.360 nan 0.000 0.449 206 C N 0.752 120.035 119.300 -0.028 0.000 2.385 206 C HA -0.195 4.266 4.460 0.001 0.000 0.275 206 C C 2.534 177.494 174.990 -0.051 0.000 1.207 206 C CA 0.949 59.939 59.018 -0.048 0.000 1.760 206 C CB -0.987 26.710 27.740 -0.072 0.000 2.051 206 C HN 0.402 nan 8.230 nan 0.000 0.467 207 R N -0.041 120.429 120.500 -0.050 0.000 2.120 207 R HA -0.091 4.249 4.340 0.001 0.000 0.234 207 R C 2.055 178.341 176.300 -0.023 0.000 1.123 207 R CA 1.218 57.293 56.100 -0.041 0.000 0.975 207 R CB -0.483 29.796 30.300 -0.036 0.000 0.866 207 R HN 0.448 nan 8.270 nan 0.000 0.446 208 V N 1.647 121.555 119.914 -0.010 0.000 2.343 208 V HA -0.229 3.891 4.120 0.001 0.000 0.247 208 V C 2.289 178.380 176.094 -0.004 0.000 1.051 208 V CA 1.677 63.978 62.300 0.002 0.000 1.036 208 V CB -0.368 31.463 31.823 0.013 0.000 0.654 208 V HN 0.280 nan 8.190 nan 0.000 0.451 209 L N -0.891 120.323 121.223 -0.016 0.000 2.056 209 L HA -0.185 4.155 4.340 0.001 0.000 0.207 209 L C 2.632 179.482 176.870 -0.035 0.000 1.078 209 L CA 1.451 56.276 54.840 -0.025 0.000 0.749 209 L CB -0.693 41.341 42.059 -0.042 0.000 0.901 209 L HN 0.351 nan 8.230 nan 0.000 0.433 210 Q N 0.682 120.455 119.800 -0.046 0.000 2.045 210 Q HA -0.244 4.096 4.340 0.001 0.000 0.206 210 Q C 2.081 178.058 176.000 -0.039 0.000 0.991 210 Q CA 1.727 57.495 55.803 -0.057 0.000 0.851 210 Q CB 0.019 28.717 28.738 -0.067 0.000 0.911 210 Q HN 0.438 nan 8.270 nan 0.000 0.418 211 K N 0.269 120.654 120.400 -0.024 0.000 2.515 211 K HA -0.067 4.253 4.320 0.001 0.000 0.196 211 K C 1.736 178.336 176.600 0.001 0.000 1.038 211 K CA 0.409 56.689 56.287 -0.012 0.000 0.967 211 K CB 0.048 32.545 32.500 -0.005 0.000 0.780 211 K HN 0.255 nan 8.250 nan 0.000 0.483 212 L N -0.481 120.746 121.223 0.006 0.000 2.554 212 L HA 0.089 4.429 4.340 0.001 0.000 0.226 212 L C 1.169 178.052 176.870 0.020 0.000 1.137 212 L CA 0.375 55.231 54.840 0.027 0.000 0.863 212 L CB -0.062 42.023 42.059 0.043 0.000 0.985 212 L HN 0.340 nan 8.230 nan 0.000 0.451 213 G N 0.097 108.895 108.800 -0.003 0.000 2.132 213 G HA2 -0.227 3.734 3.960 0.001 0.000 0.234 213 G HA3 -0.227 3.734 3.960 0.001 0.000 0.234 213 G C 0.323 175.214 174.900 -0.016 0.000 0.989 213 G CA -0.069 45.025 45.100 -0.010 0.000 0.676 213 G HN 0.491 nan 8.290 nan 0.000 0.522 214 A N -0.276 122.529 122.820 -0.024 0.000 2.371 214 A HA 0.629 4.950 4.320 0.001 0.000 0.257 214 A C 1.023 178.571 177.584 -0.060 0.000 1.089 214 A CA 0.619 52.637 52.037 -0.032 0.000 0.794 214 A CB 0.459 19.429 19.000 -0.051 0.000 1.029 214 A HN 0.194 nan 8.150 nan 0.000 0.488 215 D N 0.213 120.593 120.400 -0.033 0.000 2.431 215 D HA 0.311 4.951 4.640 0.001 0.000 0.227 215 D C 0.558 176.871 176.300 0.022 0.000 1.030 215 D CA 1.301 55.261 54.000 -0.066 0.000 0.897 215 D CB 0.500 41.320 40.800 0.033 0.000 1.058 215 D HN 0.653 nan 8.370 nan 0.000 0.500 216 A N 0.698 123.555 122.820 0.062 0.000 2.454 216 A HA 0.587 4.908 4.320 0.001 0.000 0.302 216 A C -1.279 176.206 177.584 -0.165 0.000 1.079 216 A CA -0.597 51.471 52.037 0.052 0.000 0.731 216 A CB 2.570 21.688 19.000 0.196 0.000 1.299 216 A HN -0.056 nan 8.150 nan 0.000 0.413 217 V N 1.443 121.253 119.914 -0.174 0.000 2.531 217 V HA 0.849 4.969 4.120 0.001 0.000 0.301 217 V C 0.211 176.168 176.094 -0.230 0.000 1.034 217 V CA 0.749 62.867 62.300 -0.304 0.000 0.865 217 V CB 1.301 33.039 31.823 -0.142 0.000 0.995 217 V HN 1.647 nan 8.190 nan 0.000 0.424 218 G N 4.732 113.291 108.800 -0.402 0.000 3.086 218 G HA2 0.564 4.524 3.960 0.001 0.000 0.282 218 G HA3 0.564 4.524 3.960 0.001 0.000 0.282 218 G C -0.542 174.430 174.900 0.119 0.000 1.343 218 G CA -0.656 44.480 45.100 0.060 0.000 0.895 218 G HN 0.652 nan 8.290 nan 0.000 0.557 219 M N 1.067 120.830 119.600 0.272 0.000 2.603 219 M HA 0.306 4.786 4.480 0.001 0.000 0.380 219 M C 0.238 176.737 176.300 0.332 0.000 1.158 219 M CA -0.298 55.165 55.300 0.272 0.000 0.921 219 M CB 0.936 33.720 32.600 0.307 0.000 1.417 219 M HN 0.533 nan 8.290 nan 0.000 0.523 220 S N -2.428 113.476 115.700 0.341 0.000 2.880 220 S HA 0.737 5.207 4.470 0.001 0.000 0.308 220 S C 0.484 175.133 174.600 0.081 0.000 1.195 220 S CA 0.223 58.542 58.200 0.199 0.000 0.866 220 S CB 2.172 65.484 63.200 0.186 0.000 1.254 220 S HN 0.224 nan 8.310 nan 0.000 0.571 221 T N -0.250 114.274 114.554 -0.051 0.000 13.126 221 T HA -0.253 4.098 4.350 0.001 0.000 0.416 221 T C 1.289 175.915 174.700 -0.123 0.000 1.468 221 T CA 1.339 63.351 62.100 -0.146 0.000 2.402 221 T CB -2.068 66.592 68.868 -0.348 0.000 2.777 221 T HN 0.870 nan 8.240 nan 0.000 0.620 222 V N 3.100 122.947 119.914 -0.113 0.000 2.287 222 V HA -0.150 3.971 4.120 0.001 0.000 0.248 222 V C -0.363 175.631 176.094 -0.167 0.000 1.053 222 V CA 2.794 64.961 62.300 -0.222 0.000 1.027 222 V CB -1.488 30.128 31.823 -0.345 0.000 0.646 222 V HN 0.446 nan 8.190 nan 0.000 0.447 223 P HA -0.121 nan 4.420 nan 0.000 0.216 223 P C 1.482 178.734 177.300 -0.081 0.000 1.153 223 P CA 1.285 64.334 63.100 -0.084 0.000 0.848 223 P CB 0.014 31.674 31.700 -0.067 0.000 0.787 224 E N -0.634 119.514 120.200 -0.087 0.000 2.077 224 E HA -0.113 4.237 4.350 0.001 0.000 0.193 224 E C 2.035 178.592 176.600 -0.072 0.000 0.989 224 E CA 0.884 57.233 56.400 -0.085 0.000 0.800 224 E CB -1.247 28.403 29.700 -0.084 0.000 0.746 224 E HN -0.020 nan 8.360 nan 0.000 0.452 225 V N 1.016 120.889 119.914 -0.068 0.000 2.287 225 V HA -0.286 3.835 4.120 0.001 0.000 0.248 225 V C 2.163 178.231 176.094 -0.044 0.000 1.053 225 V CA 1.772 64.031 62.300 -0.067 0.000 1.027 225 V CB -0.441 31.359 31.823 -0.039 0.000 0.646 225 V HN 0.271 nan 8.190 nan 0.000 0.447 226 I N -0.619 119.938 120.570 -0.021 0.000 2.286 226 I HA -0.196 3.974 4.170 0.001 0.000 0.248 226 I C 2.305 178.415 176.117 -0.011 0.000 1.115 226 I CA 1.142 62.445 61.300 0.006 0.000 1.392 226 I CB -0.320 37.682 38.000 0.002 0.000 1.065 226 I HN 0.141 nan 8.210 nan 0.000 0.418 227 V N 0.755 120.638 119.914 -0.051 0.000 2.379 227 V HA -0.238 3.883 4.120 0.001 0.000 0.245 227 V C 2.671 178.729 176.094 -0.060 0.000 1.044 227 V CA 1.747 64.002 62.300 -0.074 0.000 1.036 227 V CB -0.939 30.805 31.823 -0.133 0.000 0.664 227 V HN 0.470 nan 8.190 nan 0.000 0.453 228 A N 0.416 123.197 122.820 -0.064 0.000 1.849 228 A HA -0.258 4.062 4.320 0.001 0.000 0.217 228 A C 2.338 179.894 177.584 -0.047 0.000 1.202 228 A CA 1.992 53.998 52.037 -0.053 0.000 0.629 228 A CB -0.612 18.364 19.000 -0.039 0.000 0.834 228 A HN 0.392 nan 8.150 nan 0.000 0.447 229 R N -0.729 119.749 120.500 -0.038 0.000 2.096 229 R HA -0.189 4.152 4.340 0.001 0.000 0.240 229 R C 2.169 178.472 176.300 0.004 0.000 1.139 229 R CA 1.756 57.841 56.100 -0.025 0.000 0.952 229 R CB -1.503 28.782 30.300 -0.026 0.000 0.854 229 R HN 0.885 nan 8.270 nan 0.000 0.436 230 H N 0.419 119.445 119.070 -0.074 0.000 2.390 230 H HA -0.136 4.420 4.556 0.001 0.000 0.298 230 H C 1.441 176.717 175.328 -0.087 0.000 1.106 230 H CA 1.952 57.959 56.048 -0.068 0.000 1.297 230 H CB 0.224 29.939 29.762 -0.079 0.000 1.375 230 H HN 0.402 nan 8.280 nan 0.000 0.509 231 C N -1.388 117.799 119.300 -0.189 0.000 2.855 231 C HA 0.614 5.074 4.460 0.001 0.000 0.279 231 C C 1.636 176.459 174.990 -0.278 0.000 1.270 231 C CA 0.295 59.112 59.018 -0.336 0.000 1.702 231 C CB -0.145 27.333 27.740 -0.437 0.000 1.949 231 C HN 0.733 nan 8.230 nan 0.000 0.618 232 G N 0.562 109.278 108.800 -0.140 0.000 2.168 232 G HA2 -0.123 3.837 3.960 0.001 0.000 0.197 232 G HA3 -0.123 3.837 3.960 0.001 0.000 0.197 232 G C -0.395 174.498 174.900 -0.012 0.000 0.997 232 G CA -0.074 44.989 45.100 -0.062 0.000 0.658 232 G HN 0.409 nan 8.290 nan 0.000 0.513 233 L N 1.116 122.333 121.223 -0.012 0.000 2.461 233 L HA 0.471 4.812 4.340 0.001 0.000 0.272 233 L C 1.290 178.166 176.870 0.010 0.000 1.197 233 L CA -0.101 54.753 54.840 0.023 0.000 0.836 233 L CB 0.630 42.708 42.059 0.032 0.000 1.105 233 L HN 0.398 nan 8.230 nan 0.000 0.477 234 R N 1.810 122.326 120.500 0.026 0.000 2.441 234 R HA 0.590 4.930 4.340 0.001 0.000 0.284 234 R C -1.451 174.871 176.300 0.037 0.000 1.070 234 R CA -0.440 55.677 56.100 0.028 0.000 1.047 234 R CB 0.844 31.167 30.300 0.039 0.000 1.016 234 R HN 0.436 nan 8.270 nan 0.000 0.477 235 V N 5.379 125.313 119.914 0.033 0.000 2.588 235 V HA 0.512 4.632 4.120 0.001 0.000 0.304 235 V C -0.993 175.205 176.094 0.175 0.000 1.042 235 V CA -0.702 61.620 62.300 0.036 0.000 0.877 235 V CB 1.508 33.248 31.823 -0.138 0.000 0.996 235 V HN 0.749 nan 8.190 nan 0.000 0.425 236 F N 2.768 122.761 119.950 0.072 0.000 2.599 236 F HA 0.971 5.498 4.527 0.001 0.000 0.311 236 F C 0.051 175.966 175.800 0.190 0.000 1.076 236 F CA 0.063 58.163 58.000 0.166 0.000 0.937 236 F CB 2.328 41.404 39.000 0.126 0.000 1.282 236 F HN 0.769 nan 8.300 nan 0.000 0.460 237 G N 2.426 110.708 108.800 -0.864 0.000 2.495 237 G HA2 0.594 4.555 3.960 0.001 0.000 0.294 237 G HA3 0.594 4.555 3.960 0.001 0.000 0.294 237 G C -2.170 172.374 174.900 -0.594 0.000 1.397 237 G CA -0.294 44.370 45.100 -0.726 0.000 0.790 237 G HN 1.186 nan 8.290 nan 0.000 0.486 238 F N -1.759 117.942 119.950 -0.416 0.000 2.741 238 F HA 0.877 5.404 4.527 0.001 0.000 0.313 238 F C -0.563 175.146 175.800 -0.150 0.000 1.153 238 F CA -1.317 56.522 58.000 -0.268 0.000 0.931 238 F CB 1.377 40.278 39.000 -0.166 0.000 1.335 238 F HN 0.517 nan 8.300 nan 0.000 0.460 239 S N 1.360 117.140 115.700 0.133 0.000 2.536 239 S HA 0.680 5.151 4.470 0.001 0.000 0.298 239 S C -1.540 173.160 174.600 0.166 0.000 1.083 239 S CA -0.630 57.619 58.200 0.082 0.000 0.995 239 S CB 1.856 65.133 63.200 0.127 0.000 1.058 239 S HN 0.818 nan 8.310 nan 0.000 0.488 240 L N 3.796 125.099 121.223 0.133 0.000 2.264 240 L HA 0.506 4.847 4.340 0.001 0.000 0.289 240 L C -0.900 176.011 176.870 0.069 0.000 1.044 240 L CA -0.372 54.531 54.840 0.105 0.000 0.807 240 L CB 0.182 42.315 42.059 0.123 0.000 1.192 240 L HN 0.484 nan 8.230 nan 0.000 0.425 241 I N 5.514 126.098 120.570 0.024 0.000 2.421 241 I HA 0.098 4.268 4.170 0.001 0.000 0.291 241 I C 1.369 177.509 176.117 0.038 0.000 1.089 241 I CA 0.249 61.573 61.300 0.041 0.000 1.354 241 I CB 0.168 38.181 38.000 0.022 0.000 1.413 241 I HN 0.817 nan 8.210 nan 0.000 0.513 242 T N 2.194 116.776 114.554 0.046 0.000 3.044 242 T HA 0.137 4.488 4.350 0.001 0.000 0.250 242 T C 0.545 175.248 174.700 0.005 0.000 1.081 242 T CA -0.202 61.917 62.100 0.031 0.000 1.040 242 T CB 0.044 68.939 68.868 0.045 0.000 0.962 242 T HN 0.691 nan 8.240 nan 0.000 0.506 243 N N -0.067 118.634 118.700 0.001 0.000 3.043 243 N HA 0.199 4.940 4.740 0.001 0.000 0.243 243 N C -2.172 173.325 175.510 -0.022 0.000 1.347 243 N CA -0.828 52.202 53.050 -0.034 0.000 0.896 243 N CB 1.522 39.951 38.487 -0.096 0.000 1.501 243 N HN 0.034 nan 8.380 nan 0.000 0.504 244 K N 1.077 121.456 120.400 -0.036 0.000 2.265 244 K HA 0.341 4.662 4.320 0.001 0.000 0.267 244 K C 0.200 176.758 176.600 -0.069 0.000 0.994 244 K CA -0.860 55.410 56.287 -0.029 0.000 0.860 244 K CB 1.991 34.480 32.500 -0.018 0.000 1.099 244 K HN 0.490 nan 8.250 nan 0.000 0.448 245 V N 1.686 121.556 119.914 -0.074 0.000 2.740 245 V HA 0.150 4.270 4.120 0.001 0.000 0.303 245 V C 0.450 176.483 176.094 -0.103 0.000 1.054 245 V CA -0.703 61.536 62.300 -0.102 0.000 1.106 245 V CB 0.119 31.892 31.823 -0.084 0.000 0.957 245 V HN 0.482 nan 8.190 nan 0.000 0.486 246 I N 5.078 125.578 120.570 -0.116 0.000 2.598 246 I HA 0.113 4.284 4.170 0.001 0.000 0.284 246 I C 0.640 176.672 176.117 -0.142 0.000 1.140 246 I CA 0.508 61.738 61.300 -0.117 0.000 1.420 246 I CB 0.294 38.228 38.000 -0.111 0.000 1.387 246 I HN 0.897 nan 8.210 nan 0.000 0.553 247 M N 4.655 124.165 119.600 -0.150 0.000 2.306 247 M HA 0.114 4.595 4.480 0.001 0.000 0.292 247 M C -0.808 175.347 176.300 -0.240 0.000 1.018 247 M CA 0.081 55.276 55.300 -0.174 0.000 1.007 247 M CB 0.321 32.847 32.600 -0.123 0.000 1.510 247 M HN 0.729 nan 8.290 nan 0.000 0.537 248 D N -2.969 117.275 120.400 -0.261 0.000 2.596 248 D HA 0.229 4.869 4.640 0.001 0.000 0.262 248 D C -0.293 175.827 176.300 -0.300 0.000 1.210 248 D CA -0.654 53.167 54.000 -0.299 0.000 0.873 248 D CB 0.351 41.081 40.800 -0.116 0.000 1.408 248 D HN -0.057 nan 8.370 nan 0.000 0.441 249 Y N -0.349 119.944 120.300 -0.011 0.000 2.490 249 Y HA 0.113 4.664 4.550 0.001 0.000 0.285 249 Y C 1.530 177.425 175.900 -0.009 0.000 1.117 249 Y CA 0.474 58.568 58.100 -0.009 0.000 1.262 249 Y CB -0.098 38.358 38.460 -0.007 0.000 1.043 249 Y HN 0.438 nan 8.280 nan 0.000 0.553 250 E N -0.154 120.109 120.200 0.106 0.000 2.274 250 E HA -0.064 4.286 4.350 0.001 0.000 0.194 250 E C 0.975 177.594 176.600 0.031 0.000 0.996 250 E CA 0.568 57.005 56.400 0.062 0.000 0.840 250 E CB -0.070 29.655 29.700 0.042 0.000 0.772 250 E HN 0.064 nan 8.360 nan 0.000 0.491 251 S N 0.408 116.114 115.700 0.009 0.000 2.549 251 S HA 0.020 4.490 4.470 0.001 0.000 0.286 251 S C 0.660 175.261 174.600 0.001 0.000 1.314 251 S CA -0.449 57.746 58.200 -0.008 0.000 1.062 251 S CB 0.550 63.730 63.200 -0.033 0.000 0.865 251 S HN 0.226 nan 8.310 nan 0.000 0.498 252 L N 4.188 125.410 121.223 -0.001 0.000 2.591 252 L HA 0.369 4.709 4.340 0.001 0.000 0.228 252 L C 0.900 177.766 176.870 -0.006 0.000 1.133 252 L CA 0.657 55.498 54.840 0.002 0.000 0.880 252 L CB -0.124 41.937 42.059 0.003 0.000 1.033 252 L HN 0.715 nan 8.230 nan 0.000 0.450 253 E N 0.211 120.400 120.200 -0.018 0.000 2.319 253 E HA 0.272 4.622 4.350 0.001 0.000 0.268 253 E C -0.468 176.108 176.600 -0.040 0.000 1.050 253 E CA -0.302 56.081 56.400 -0.029 0.000 0.878 253 E CB 1.004 30.682 29.700 -0.037 0.000 1.066 253 E HN 0.099 nan 8.360 nan 0.000 0.406 254 K N 0.584 120.955 120.400 -0.048 0.000 2.371 254 K HA 0.488 4.808 4.320 0.001 0.000 0.251 254 K C -1.025 175.500 176.600 -0.126 0.000 0.934 254 K CA -0.816 55.434 56.287 -0.062 0.000 0.798 254 K CB 2.083 34.571 32.500 -0.021 0.000 1.204 254 K HN 0.508 nan 8.250 nan 0.000 0.427 255 A N 3.255 125.938 122.820 -0.228 0.000 2.488 255 A HA 0.160 4.480 4.320 0.001 0.000 0.249 255 A C -0.245 177.104 177.584 -0.391 0.000 1.083 255 A CA -0.049 51.690 52.037 -0.497 0.000 0.768 255 A CB -0.278 18.149 19.000 -0.955 0.000 1.017 255 A HN 0.907 nan 8.150 nan 0.000 0.496 256 N N 1.118 119.666 118.700 -0.254 0.000 2.494 256 N HA 0.151 4.891 4.740 0.001 0.000 0.270 256 N C 0.085 175.713 175.510 0.196 0.000 1.285 256 N CA -0.605 52.497 53.050 0.087 0.000 0.812 256 N CB 0.877 39.405 38.487 0.069 0.000 1.557 256 N HN 0.563 nan 8.380 nan 0.000 0.487 257 H N 0.297 119.491 119.070 0.206 0.000 2.423 257 H HA -0.001 4.556 4.556 0.001 0.000 0.297 257 H C 1.650 177.028 175.328 0.082 0.000 1.075 257 H CA 2.016 58.160 56.048 0.160 0.000 1.342 257 H CB 0.313 30.143 29.762 0.112 0.000 1.395 257 H HN 0.782 nan 8.280 nan 0.000 0.530 258 E N 0.057 120.264 120.200 0.012 0.000 2.051 258 E HA -0.191 4.159 4.350 0.001 0.000 0.192 258 E C 2.056 178.614 176.600 -0.070 0.000 0.991 258 E CA 1.200 57.559 56.400 -0.068 0.000 0.799 258 E CB -0.003 29.692 29.700 -0.008 0.000 0.748 258 E HN 0.580 nan 8.360 nan 0.000 0.449 259 E N 0.546 120.726 120.200 -0.034 0.000 2.285 259 E HA -0.093 4.257 4.350 0.001 0.000 0.194 259 E C 2.030 178.611 176.600 -0.032 0.000 0.997 259 E CA 0.467 56.847 56.400 -0.033 0.000 0.845 259 E CB 0.269 29.949 29.700 -0.033 0.000 0.782 259 E HN 0.183 nan 8.360 nan 0.000 0.491 260 V N 1.337 121.237 119.914 -0.022 0.000 2.323 260 V HA -0.224 3.897 4.120 0.001 0.000 0.244 260 V C 2.632 178.709 176.094 -0.028 0.000 1.041 260 V CA 1.230 63.535 62.300 0.009 0.000 1.025 260 V CB -0.480 31.410 31.823 0.113 0.000 0.656 260 V HN 0.233 nan 8.190 nan 0.000 0.451 261 L N 0.269 121.417 121.223 -0.126 0.000 2.046 261 L HA -0.161 4.179 4.340 0.001 0.000 0.208 261 L C 2.758 179.593 176.870 -0.058 0.000 1.077 261 L CA 1.577 56.342 54.840 -0.125 0.000 0.747 261 L CB -0.885 41.033 42.059 -0.235 0.000 0.896 261 L HN 0.352 nan 8.230 nan 0.000 0.432 262 A N 0.255 123.044 122.820 -0.052 0.000 1.865 262 A HA -0.216 4.105 4.320 0.001 0.000 0.217 262 A C 2.574 180.152 177.584 -0.009 0.000 1.191 262 A CA 1.961 53.983 52.037 -0.026 0.000 0.623 262 A CB -0.891 18.095 19.000 -0.025 0.000 0.826 262 A HN 0.394 nan 8.150 nan 0.000 0.444 263 A N -0.514 122.303 122.820 -0.005 0.000 1.908 263 A HA 0.065 4.386 4.320 0.001 0.000 0.218 263 A C 2.498 180.095 177.584 0.022 0.000 1.181 263 A CA 2.160 54.203 52.037 0.009 0.000 0.627 263 A CB -1.614 17.392 19.000 0.011 0.000 0.818 263 A HN 0.901 nan 8.150 nan 0.000 0.445 264 G N -0.128 108.687 108.800 0.024 0.000 2.556 264 G HA2 -0.346 3.614 3.960 0.001 0.000 0.220 264 G HA3 -0.346 3.614 3.960 0.001 0.000 0.220 264 G C 1.673 176.595 174.900 0.035 0.000 1.156 264 G CA 1.417 46.540 45.100 0.037 0.000 0.766 264 G HN 0.404 nan 8.290 nan 0.000 0.583 265 K N 0.187 120.599 120.400 0.020 0.000 2.063 265 K HA -0.077 4.243 4.320 0.001 0.000 0.208 265 K C 2.837 179.451 176.600 0.024 0.000 1.048 265 K CA 1.194 57.493 56.287 0.019 0.000 0.928 265 K CB -0.394 32.110 32.500 0.008 0.000 0.713 265 K HN 0.366 nan 8.250 nan 0.000 0.442 266 Q N -0.031 119.782 119.800 0.022 0.000 2.020 266 Q HA -0.064 4.276 4.340 0.001 0.000 0.202 266 Q C 1.938 177.959 176.000 0.034 0.000 0.982 266 Q CA 1.691 57.508 55.803 0.023 0.000 0.838 266 Q CB -0.624 28.124 28.738 0.018 0.000 0.899 266 Q HN 0.291 nan 8.270 nan 0.000 0.423 267 A N 0.817 123.664 122.820 0.044 0.000 2.235 267 A HA 0.301 4.622 4.320 0.001 0.000 0.208 267 A C 2.055 179.687 177.584 0.080 0.000 1.172 267 A CA 0.907 52.981 52.037 0.062 0.000 0.786 267 A CB -0.468 18.572 19.000 0.068 0.000 0.804 267 A HN 0.312 nan 8.150 nan 0.000 0.479 268 A N 0.116 122.977 122.820 0.068 0.000 1.849 268 A HA -0.276 4.045 4.320 0.001 0.000 0.216 268 A C 2.100 179.734 177.584 0.084 0.000 1.225 268 A CA 1.862 53.943 52.037 0.073 0.000 0.653 268 A CB -0.765 18.266 19.000 0.052 0.000 0.844 268 A HN 0.489 nan 8.150 nan 0.000 0.453 269 Q N -0.475 119.364 119.800 0.064 0.000 2.012 269 Q HA -0.298 4.042 4.340 0.001 0.000 0.211 269 Q C 2.067 178.120 176.000 0.088 0.000 1.009 269 Q CA 2.187 58.029 55.803 0.064 0.000 0.866 269 Q CB -0.842 27.922 28.738 0.042 0.000 0.945 269 Q HN 0.767 nan 8.270 nan 0.000 0.414 270 K N 0.329 120.777 120.400 0.080 0.000 2.117 270 K HA -0.217 4.103 4.320 0.001 0.000 0.215 270 K C 2.271 178.976 176.600 0.175 0.000 1.053 270 K CA 1.661 58.007 56.287 0.098 0.000 0.935 270 K CB -0.260 32.289 32.500 0.081 0.000 0.719 270 K HN 0.150 nan 8.250 nan 0.000 0.460 271 L N 0.251 121.589 121.223 0.191 0.000 2.072 271 L HA -0.164 4.177 4.340 0.001 0.000 0.205 271 L C 2.314 179.375 176.870 0.318 0.000 1.079 271 L CA 1.248 56.263 54.840 0.291 0.000 0.752 271 L CB -0.310 41.925 42.059 0.293 0.000 0.906 271 L HN 0.276 nan 8.230 nan 0.000 0.436 272 E N -0.234 120.094 120.200 0.213 0.000 2.012 272 E HA -0.330 4.020 4.350 0.001 0.000 0.197 272 E C 2.090 178.783 176.600 0.154 0.000 1.007 272 E CA 1.458 57.956 56.400 0.164 0.000 0.816 272 E CB -0.241 29.525 29.700 0.109 0.000 0.762 272 E HN 0.415 nan 8.360 nan 0.000 0.451 273 Q N 0.150 120.034 119.800 0.140 0.000 2.062 273 Q HA -0.263 4.078 4.340 0.001 0.000 0.209 273 Q C 2.137 178.236 176.000 0.165 0.000 0.996 273 Q CA 1.834 57.709 55.803 0.120 0.000 0.859 273 Q CB -0.257 28.540 28.738 0.100 0.000 0.920 273 Q HN 0.237 nan 8.270 nan 0.000 0.415 274 F N 0.360 120.353 119.950 0.072 0.000 2.065 274 F HA -0.242 4.285 4.527 0.001 0.000 0.298 274 F C 2.074 177.920 175.800 0.076 0.000 1.112 274 F CA 1.651 59.699 58.000 0.079 0.000 1.212 274 F CB -0.639 38.411 39.000 0.083 0.000 0.975 274 F HN -0.069 nan 8.300 nan 0.000 0.476 275 V N -0.822 119.131 119.914 0.065 0.000 2.307 275 V HA -0.274 3.846 4.120 0.001 0.000 0.245 275 V C 2.654 178.717 176.094 -0.053 0.000 1.045 275 V CA 1.909 64.210 62.300 0.000 0.000 1.024 275 V CB -1.054 30.904 31.823 0.224 0.000 0.651 275 V HN 0.504 nan 8.190 nan 0.000 0.449 276 S N -0.086 115.619 115.700 0.009 0.000 2.359 276 S HA -0.226 4.245 4.470 0.001 0.000 0.223 276 S C 1.886 176.462 174.600 -0.040 0.000 1.039 276 S CA 2.230 60.431 58.200 0.001 0.000 1.042 276 S CB -0.403 62.815 63.200 0.031 0.000 0.915 276 S HN 0.523 nan 8.310 nan 0.000 0.439 277 I N 1.156 121.690 120.570 -0.061 0.000 2.252 277 I HA -0.117 4.054 4.170 0.001 0.000 0.245 277 I C 2.272 178.301 176.117 -0.148 0.000 1.102 277 I CA 0.561 61.813 61.300 -0.080 0.000 1.385 277 I CB -0.348 37.625 38.000 -0.045 0.000 1.064 277 I HN 0.304 nan 8.210 nan 0.000 0.414 278 L N 0.365 121.425 121.223 -0.271 0.000 2.129 278 L HA -0.229 4.111 4.340 0.001 0.000 0.212 278 L C 2.514 179.254 176.870 -0.217 0.000 1.087 278 L CA 1.862 56.500 54.840 -0.336 0.000 0.757 278 L CB -0.861 40.872 42.059 -0.543 0.000 0.896 278 L HN 0.269 nan 8.230 nan 0.000 0.434 279 M N -0.563 118.952 119.600 -0.142 0.000 2.124 279 M HA -0.277 4.203 4.480 0.001 0.000 0.253 279 M C 2.353 178.610 176.300 -0.072 0.000 1.077 279 M CA 2.188 57.438 55.300 -0.083 0.000 1.085 279 M CB -1.660 30.919 32.600 -0.036 0.000 1.320 279 M HN 0.350 nan 8.290 nan 0.000 0.404 280 A N -0.762 122.017 122.820 -0.069 0.000 2.019 280 A HA -0.099 4.222 4.320 0.001 0.000 0.219 280 A C 2.306 179.854 177.584 -0.060 0.000 1.164 280 A CA 1.986 53.993 52.037 -0.050 0.000 0.644 280 A CB -0.702 18.272 19.000 -0.042 0.000 0.805 280 A HN 0.577 nan 8.150 nan 0.000 0.449 281 S N -0.391 115.253 115.700 -0.094 0.000 2.522 281 S HA 0.132 4.602 4.470 0.001 0.000 0.227 281 S C 0.629 175.174 174.600 -0.091 0.000 0.986 281 S CA 0.018 58.160 58.200 -0.097 0.000 0.929 281 S CB -0.377 62.739 63.200 -0.141 0.000 0.769 281 S HN 0.515 nan 8.310 nan 0.000 0.529 282 I N 3.618 124.133 120.570 -0.090 0.000 2.517 282 I HA 0.132 4.302 4.170 0.001 0.000 0.285 282 I C -2.352 173.744 176.117 -0.034 0.000 1.106 282 I CA -2.271 58.989 61.300 -0.067 0.000 1.402 282 I CB 0.246 38.211 38.000 -0.058 0.000 1.399 282 I HN -0.077 nan 8.210 nan 0.000 0.535 283 P HA -0.002 nan 4.420 nan 0.000 0.266 283 P C -0.361 176.938 177.300 -0.001 0.000 1.186 283 P CA 0.024 63.118 63.100 -0.010 0.000 0.767 283 P CB 0.385 32.084 31.700 -0.003 0.000 0.820 284 L N 4.400 125.626 121.223 0.004 0.000 2.473 284 L HA 0.241 4.581 4.340 0.001 0.000 0.268 284 L C -1.365 175.514 176.870 0.015 0.000 1.215 284 L CA -1.499 53.349 54.840 0.013 0.000 0.823 284 L CB -0.593 41.475 42.059 0.015 0.000 1.099 284 L HN 0.368 nan 8.230 nan 0.000 0.483 285 P HA 0.113 nan 4.420 nan 0.000 0.274 285 P C -0.614 176.697 177.300 0.019 0.000 1.256 285 P CA -0.117 62.995 63.100 0.021 0.000 0.795 285 P CB 0.683 32.399 31.700 0.026 0.000 1.038 286 D N 0.000 120.411 120.400 0.018 0.000 6.856 286 D HA 0.000 4.640 4.640 0.001 0.000 0.175 286 D CA 0.000 54.009 54.000 0.015 0.000 0.868 286 D CB 0.000 40.809 40.800 0.014 0.000 0.688 286 D HN 0.000 nan 8.370 nan 0.000 0.683