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 2wyl_1_F DATA FIRST_RESID 2 DATA SEQUENCE SKVKSITRES WILSTFPEWG SWLNEEIEQE QVAPGTFAXW WLGCTGIWLK DATA SEQUENCE SEGGTNVCVD FWCGTGKQSH GXXXXXXXXX XXXXXXXXKL QPNLRTTPFV DATA SEQUENCE LDPFAIRQID AVLATHDHND HIDVNVAAAV XQNCADDVPF IGPKTCVDLW DATA SEQUENCE IGWGVPKERC IVVKPGDVVK VKDIEIHALD AFDRXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXDDRAVN YLFKTPGGSL YHSGDSHYSN YYAKHGNEHQ IDVALGSYGE DATA SEQUENCE NPRGITDKXT SADXLRXGEA LNAKVVIPFH HDIWSNFQAD PQEIRVLWEX DATA SEQUENCE KKDRLKYGFK PFIWQVGGKF TWPLDKDNFE YHYPRGF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 K N 0.590 120.989 120.400 -0.003 0.000 2.155 3 K HA 0.002 4.322 4.320 0.000 0.000 0.203 3 K C 2.019 178.616 176.600 -0.004 0.000 1.052 3 K CA 1.530 57.817 56.287 -0.001 0.000 0.948 3 K CB -0.533 31.966 32.500 -0.001 0.000 0.728 3 K HN 0.672 nan 8.250 nan 0.000 0.448 4 V N -0.875 119.033 119.914 -0.009 0.000 3.078 4 V HA -0.133 3.987 4.120 0.000 0.000 0.265 4 V C 1.765 177.852 176.094 -0.011 0.000 1.122 4 V CA 1.529 63.820 62.300 -0.015 0.000 1.141 4 V CB -0.381 31.431 31.823 -0.018 0.000 0.735 4 V HN 0.150 nan 8.190 nan 0.000 0.498 5 K N 0.767 121.164 120.400 -0.005 0.000 2.399 5 K HA 0.112 4.432 4.320 0.000 0.000 0.196 5 K C 2.249 178.851 176.600 0.003 0.000 1.117 5 K CA 0.829 57.115 56.287 -0.002 0.000 0.965 5 K CB 0.303 32.801 32.500 -0.003 0.000 0.983 5 K HN 0.638 nan 8.250 nan 0.000 0.531 6 S N 0.250 115.953 115.700 0.005 0.000 2.425 6 S HA 0.082 4.552 4.470 0.000 0.000 0.225 6 S C 0.893 175.504 174.600 0.018 0.000 1.024 6 S CA -0.033 58.173 58.200 0.010 0.000 0.951 6 S CB -0.300 62.905 63.200 0.008 0.000 0.796 6 S HN 0.121 nan 8.310 nan 0.000 0.498 7 I N 3.558 124.140 120.570 0.021 0.000 2.556 7 I HA 0.172 4.342 4.170 0.000 0.000 0.284 7 I C 0.689 176.831 176.117 0.042 0.000 1.114 7 I CA -0.080 61.243 61.300 0.038 0.000 1.418 7 I CB 0.856 38.878 38.000 0.036 0.000 1.394 7 I HN 0.342 nan 8.210 nan 0.000 0.552 8 T N 2.463 117.056 114.554 0.065 0.000 2.940 8 T HA 0.360 4.710 4.350 0.000 0.000 0.288 8 T C 0.894 175.671 174.700 0.128 0.000 1.045 8 T CA -0.905 61.237 62.100 0.069 0.000 1.018 8 T CB 1.923 70.822 68.868 0.052 0.000 1.151 8 T HN 0.599 nan 8.240 nan 0.000 0.529 9 R N 0.567 121.145 120.500 0.129 0.000 2.103 9 R HA -0.143 4.197 4.340 0.000 0.000 0.242 9 R C 2.044 178.493 176.300 0.248 0.000 1.142 9 R CA 2.051 58.285 56.100 0.223 0.000 0.960 9 R CB -0.243 30.152 30.300 0.159 0.000 0.858 9 R HN 0.826 nan 8.270 nan 0.000 0.439 10 E N 0.193 120.469 120.200 0.128 0.000 2.152 10 E HA -0.130 4.220 4.350 0.000 0.000 0.192 10 E C 1.823 178.462 176.600 0.063 0.000 0.983 10 E CA 1.375 57.816 56.400 0.068 0.000 0.818 10 E CB -0.282 29.431 29.700 0.023 0.000 0.758 10 E HN 0.447 nan 8.360 nan 0.000 0.467 11 S N 0.197 115.955 115.700 0.096 0.000 2.406 11 S HA -0.122 4.348 4.470 0.000 0.000 0.228 11 S C 1.808 176.485 174.600 0.128 0.000 1.020 11 S CA 0.566 58.816 58.200 0.083 0.000 0.965 11 S CB -0.661 62.584 63.200 0.074 0.000 0.798 11 S HN 0.505 nan 8.310 nan 0.000 0.488 12 W N 2.322 123.635 121.300 0.022 0.000 2.407 12 W HA 0.178 4.838 4.660 0.000 0.000 0.305 12 W C 1.663 178.229 176.519 0.077 0.000 1.196 12 W CA 0.836 58.199 57.345 0.030 0.000 1.311 12 W CB -0.553 28.931 29.460 0.040 0.000 1.135 12 W HN 0.249 nan 8.180 nan 0.000 0.514 13 I N 0.779 121.203 120.570 -0.242 0.000 2.208 13 I HA -0.333 3.837 4.170 0.000 0.000 0.245 13 I C 2.391 178.430 176.117 -0.129 0.000 1.097 13 I CA 1.452 62.559 61.300 -0.322 0.000 1.363 13 I CB -0.678 37.198 38.000 -0.207 0.000 1.051 13 I HN -0.002 nan 8.210 nan 0.000 0.413 14 L N 0.132 121.293 121.223 -0.103 0.000 2.376 14 L HA -0.101 4.239 4.340 0.000 0.000 0.219 14 L C 2.275 179.087 176.870 -0.096 0.000 1.133 14 L CA 1.051 55.839 54.840 -0.087 0.000 0.816 14 L CB -0.303 41.716 42.059 -0.066 0.000 0.933 14 L HN 0.351 nan 8.230 nan 0.000 0.449 15 S N -3.762 111.862 115.700 -0.125 0.000 2.512 15 S HA 0.050 4.520 4.470 0.000 0.000 0.216 15 S C 1.493 175.969 174.600 -0.206 0.000 1.006 15 S CA 0.178 58.307 58.200 -0.119 0.000 0.915 15 S CB 0.304 63.469 63.200 -0.058 0.000 0.824 15 S HN 0.213 nan 8.310 nan 0.000 0.497 16 T N 0.910 115.227 114.554 -0.395 0.000 3.034 16 T HA 0.418 4.768 4.350 0.000 0.000 0.248 16 T C -0.186 174.070 174.700 -0.739 0.000 1.040 16 T CA 0.180 61.881 62.100 -0.664 0.000 1.107 16 T CB -0.111 68.079 68.868 -1.131 0.000 0.932 16 T HN 0.362 nan 8.240 nan 0.000 0.474 17 F N 2.472 122.256 119.950 -0.276 0.000 2.492 17 F HA 0.519 5.046 4.527 0.000 0.000 0.327 17 F C -2.137 173.552 175.800 -0.185 0.000 1.079 17 F CA -2.753 55.102 58.000 -0.241 0.000 0.967 17 F CB 0.620 39.411 39.000 -0.350 0.000 1.169 17 F HN -0.163 nan 8.300 nan 0.000 0.472 18 P HA 0.155 nan 4.420 nan 0.000 0.272 18 P C -0.043 177.325 177.300 0.113 0.000 1.223 18 P CA -0.171 62.989 63.100 0.099 0.000 0.784 18 P CB 1.163 32.920 31.700 0.095 0.000 0.923 19 E N 0.770 121.076 120.200 0.176 0.000 2.114 19 E HA -0.184 4.166 4.350 0.000 0.000 0.199 19 E C 1.094 177.845 176.600 0.251 0.000 1.008 19 E CA 1.922 58.416 56.400 0.156 0.000 0.810 19 E CB -0.428 29.431 29.700 0.265 0.000 0.739 19 E HN 0.567 nan 8.360 nan 0.000 0.456 20 W N 0.204 121.492 121.300 -0.020 0.000 3.290 20 W HA 0.368 5.028 4.660 0.000 0.000 0.287 20 W C 1.444 177.989 176.519 0.044 0.000 1.288 20 W CA 0.738 58.070 57.345 -0.023 0.000 1.725 20 W CB -0.371 29.096 29.460 0.010 0.000 1.103 20 W HN 0.240 nan 8.180 nan 0.000 0.670 21 G N 1.117 110.050 108.800 0.222 0.000 2.611 21 G HA2 -0.386 3.574 3.960 0.000 0.000 0.301 21 G HA3 -0.386 3.574 3.960 0.000 0.000 0.301 21 G C 0.969 175.974 174.900 0.176 0.000 1.233 21 G CA 1.452 46.641 45.100 0.149 0.000 0.993 21 G HN 0.490 nan 8.290 nan 0.000 0.553 22 S N -0.490 115.297 115.700 0.145 0.000 2.575 22 S HA 0.201 4.671 4.470 0.000 0.000 0.237 22 S C 1.332 175.998 174.600 0.111 0.000 0.975 22 S CA 0.773 59.031 58.200 0.096 0.000 0.960 22 S CB -0.010 63.210 63.200 0.033 0.000 0.822 22 S HN 0.835 nan 8.310 nan 0.000 0.472 23 W N 1.831 123.145 121.300 0.023 0.000 2.317 23 W HA -0.179 4.481 4.660 0.000 0.000 0.318 23 W C 1.380 177.904 176.519 0.007 0.000 1.227 23 W CA 0.951 58.299 57.345 0.005 0.000 1.269 23 W CB -0.568 28.882 29.460 -0.018 0.000 1.155 23 W HN 0.486 nan 8.180 nan 0.000 0.484 24 L N 1.885 123.317 121.223 0.348 0.000 2.109 24 L HA -0.127 4.213 4.340 0.000 0.000 0.207 24 L C 2.004 178.707 176.870 -0.278 0.000 1.086 24 L CA 2.259 57.158 54.840 0.099 0.000 0.760 24 L CB -1.280 40.898 42.059 0.198 0.000 0.910 24 L HN -0.069 nan 8.230 nan 0.000 0.437 25 N N -0.397 118.166 118.700 -0.228 0.000 2.094 25 N HA -0.237 4.503 4.740 0.000 0.000 0.191 25 N C 1.647 176.953 175.510 -0.340 0.000 1.023 25 N CA 1.879 54.727 53.050 -0.338 0.000 0.857 25 N CB -0.083 38.291 38.487 -0.189 0.000 1.013 25 N HN 0.475 nan 8.380 nan 0.000 0.426 26 E N 0.352 120.389 120.200 -0.271 0.000 2.072 26 E HA -0.167 4.183 4.350 0.000 0.000 0.191 26 E C 1.802 178.205 176.600 -0.328 0.000 0.985 26 E CA 0.705 56.937 56.400 -0.280 0.000 0.801 26 E CB -0.007 29.521 29.700 -0.285 0.000 0.750 26 E HN 0.379 nan 8.360 nan 0.000 0.452 27 E N 0.784 120.750 120.200 -0.389 0.000 2.077 27 E HA -0.209 4.141 4.350 0.000 0.000 0.193 27 E C 2.078 178.482 176.600 -0.327 0.000 0.989 27 E CA 0.956 57.168 56.400 -0.313 0.000 0.800 27 E CB -0.016 29.550 29.700 -0.222 0.000 0.746 27 E HN 0.241 nan 8.360 nan 0.000 0.452 28 I N 0.811 120.994 120.570 -0.645 0.000 2.179 28 I HA -0.240 3.930 4.170 0.000 0.000 0.242 28 I C 2.633 178.486 176.117 -0.441 0.000 1.088 28 I CA 1.210 61.949 61.300 -0.934 0.000 1.357 28 I CB -0.294 36.809 38.000 -1.495 0.000 1.051 28 I HN 0.190 nan 8.210 nan 0.000 0.409 29 E N 0.466 120.449 120.200 -0.362 0.000 2.110 29 E HA -0.242 4.108 4.350 0.000 0.000 0.193 29 E C 2.008 178.545 176.600 -0.105 0.000 0.988 29 E CA 1.088 57.373 56.400 -0.192 0.000 0.804 29 E CB 0.193 29.785 29.700 -0.180 0.000 0.745 29 E HN 0.439 nan 8.360 nan 0.000 0.458 30 Q N 0.240 119.971 119.800 -0.115 0.000 2.408 30 Q HA 0.005 4.345 4.340 0.000 0.000 0.205 30 Q C 0.056 176.056 176.000 -0.001 0.000 0.919 30 Q CA 0.212 55.978 55.803 -0.061 0.000 0.932 30 Q CB 0.424 29.108 28.738 -0.090 0.000 1.058 30 Q HN 0.138 nan 8.270 nan 0.000 0.517 31 E N 2.009 122.234 120.200 0.041 0.000 2.351 31 E HA -0.047 4.303 4.350 0.000 0.000 0.266 31 E C -0.703 175.983 176.600 0.144 0.000 1.031 31 E CA 0.392 56.886 56.400 0.157 0.000 0.911 31 E CB 0.352 30.281 29.700 0.383 0.000 0.986 31 E HN -0.015 nan 8.360 nan 0.000 0.446 32 Q N 3.722 123.588 119.800 0.111 0.000 2.509 32 Q HA 0.257 4.597 4.340 0.000 0.000 0.236 32 Q C -0.847 175.208 176.000 0.091 0.000 1.073 32 Q CA -0.762 55.093 55.803 0.088 0.000 0.867 32 Q CB 1.348 30.118 28.738 0.053 0.000 1.181 32 Q HN 0.366 nan 8.270 nan 0.000 0.526 33 V N 2.261 122.246 119.914 0.118 0.000 2.450 33 V HA 0.081 4.201 4.120 0.000 0.000 0.281 33 V C 0.733 176.868 176.094 0.067 0.000 1.019 33 V CA -0.194 62.169 62.300 0.104 0.000 1.062 33 V CB 0.162 32.075 31.823 0.150 0.000 0.979 33 V HN 0.753 nan 8.190 nan 0.000 0.477 34 A N 9.251 132.090 122.820 0.033 0.000 2.483 34 A HA 0.443 4.763 4.320 0.000 0.000 0.238 34 A C -1.846 175.752 177.584 0.025 0.000 1.070 34 A CA -0.983 51.062 52.037 0.014 0.000 0.770 34 A CB -0.257 18.731 19.000 -0.020 0.000 1.008 34 A HN 0.708 nan 8.150 nan 0.000 0.497 35 P HA 0.236 nan 4.420 nan 0.000 0.271 35 P C 0.777 178.089 177.300 0.020 0.000 1.216 35 P CA 1.407 64.526 63.100 0.032 0.000 0.771 35 P CB 0.833 32.548 31.700 0.025 0.000 0.864 36 G N 1.348 110.174 108.800 0.044 0.000 2.157 36 G HA2 -0.173 3.787 3.960 0.000 0.000 0.248 36 G HA3 -0.173 3.787 3.960 0.000 0.000 0.248 36 G C 0.163 175.076 174.900 0.022 0.000 0.979 36 G CA 0.411 45.532 45.100 0.036 0.000 0.650 36 G HN 0.950 nan 8.290 nan 0.000 0.529 37 T N -1.606 112.974 114.554 0.043 0.000 2.883 37 T HA 0.808 5.158 4.350 0.000 0.000 0.296 37 T C -0.537 174.259 174.700 0.160 0.000 1.117 37 T CA -0.358 61.743 62.100 0.002 0.000 1.006 37 T CB 2.602 71.400 68.868 -0.117 0.000 1.191 37 T HN 1.575 nan 8.240 nan 0.000 0.508 38 F N 0.031 120.055 119.950 0.123 0.000 2.576 38 F HA 0.948 5.475 4.527 0.000 0.000 0.313 38 F C -0.386 175.434 175.800 0.033 0.000 1.078 38 F CA -1.363 56.694 58.000 0.095 0.000 0.921 38 F CB 1.107 40.176 39.000 0.116 0.000 1.232 38 F HN 0.934 nan 8.300 nan 0.000 0.459 42 W N 4.811 125.902 121.300 -0.348 0.000 2.331 42 W HA 0.533 5.193 4.660 0.000 0.000 0.306 42 W C -0.137 176.226 176.519 -0.260 0.000 1.162 42 W CA -0.901 56.117 57.345 -0.546 0.000 1.232 42 W CB 0.510 29.143 29.460 -1.378 0.000 1.235 42 W HN 0.326 nan 8.180 nan 0.000 0.479 43 L N 6.769 128.058 121.223 0.110 0.000 2.769 43 L HA 0.408 4.748 4.340 0.000 0.000 0.240 43 L C 1.055 177.799 176.870 -0.211 0.000 1.163 43 L CA 0.190 55.002 54.840 -0.047 0.000 0.962 43 L CB -0.845 41.281 42.059 0.112 0.000 1.258 43 L HN 0.705 nan 8.230 nan 0.000 0.513 44 G N -1.180 107.269 108.800 -0.584 0.000 2.692 44 G HA2 -0.146 3.814 3.960 0.000 0.000 0.686 44 G HA3 -0.146 3.814 3.960 0.000 0.000 0.686 44 G C 0.034 174.789 174.900 -0.241 0.000 1.243 44 G CA -0.745 43.970 45.100 -0.641 0.000 0.782 44 G HN 0.227 nan 8.290 nan 0.000 0.625 45 C N -0.726 118.406 119.300 -0.280 0.000 0.181 45 C HA -0.288 4.172 4.460 0.000 0.000 0.017 45 C C 2.678 177.520 174.990 -0.246 0.000 0.173 45 C CA 3.603 62.391 59.018 -0.382 0.000 0.500 45 C CB -1.167 26.221 27.740 -0.587 0.000 3.212 45 C HN 2.837 nan 8.230 nan 0.000 1.118 46 T N 0.181 114.460 114.554 -0.457 0.000 3.174 46 T HA 0.481 4.831 4.350 0.000 0.000 0.269 46 T C 0.404 175.235 174.700 0.218 0.000 1.017 46 T CA 1.006 62.810 62.100 -0.494 0.000 0.899 46 T CB -0.150 68.407 68.868 -0.519 0.000 1.077 46 T HN 1.743 nan 8.240 nan 0.000 0.552 47 G N 1.956 110.921 108.800 0.275 0.000 2.358 47 G HA2 0.531 4.491 3.960 0.000 0.000 0.273 47 G HA3 0.531 4.491 3.960 0.000 0.000 0.273 47 G C -0.593 174.589 174.900 0.471 0.000 1.215 47 G CA -0.349 44.987 45.100 0.393 0.000 0.910 47 G HN 0.449 nan 8.290 nan 0.000 0.467 48 I N 2.653 123.468 120.570 0.408 0.000 2.533 48 I HA 0.336 4.506 4.170 0.000 0.000 0.290 48 I C -1.013 175.255 176.117 0.252 0.000 1.056 48 I CA -1.182 60.353 61.300 0.392 0.000 1.057 48 I CB 2.133 40.397 38.000 0.439 0.000 1.240 48 I HN 0.550 nan 8.210 nan 0.000 0.423 49 W N 7.980 129.380 121.300 0.167 0.000 2.429 49 W HA 0.528 5.188 4.660 0.000 0.000 0.314 49 W C -1.778 174.897 176.519 0.260 0.000 1.062 49 W CA -0.775 56.644 57.345 0.123 0.000 1.211 49 W CB 1.895 31.403 29.460 0.080 0.000 1.305 49 W HN 0.343 nan 8.180 nan 0.000 0.476 50 L N 6.635 127.872 121.223 0.024 0.000 2.362 50 L HA 0.518 4.859 4.340 0.000 0.000 0.275 50 L C -1.137 175.815 176.870 0.137 0.000 0.998 50 L CA -0.516 54.365 54.840 0.069 0.000 0.820 50 L CB 1.745 43.605 42.059 -0.332 0.000 1.270 50 L HN 0.431 nan 8.230 nan 0.000 0.415 51 K N 3.239 123.858 120.400 0.365 0.000 2.502 51 K HA 0.579 4.899 4.320 0.000 0.000 0.254 51 K C -0.457 176.294 176.600 0.250 0.000 0.947 51 K CA -0.388 56.111 56.287 0.354 0.000 0.834 51 K CB 1.289 34.150 32.500 0.602 0.000 1.112 51 K HN 0.868 nan 8.250 nan 0.000 0.427 52 S N 1.917 117.710 115.700 0.155 0.000 2.655 52 S HA 0.047 4.517 4.470 0.000 0.000 0.265 52 S C 1.116 175.808 174.600 0.153 0.000 1.240 52 S CA -0.130 58.158 58.200 0.146 0.000 0.986 52 S CB 1.094 64.342 63.200 0.080 0.000 0.985 52 S HN 0.779 nan 8.310 nan 0.000 0.562 53 E N -0.067 120.218 120.200 0.141 0.000 2.268 53 E HA 0.026 4.376 4.350 0.000 0.000 0.195 53 E C 1.343 177.994 176.600 0.086 0.000 0.995 53 E CA 0.875 57.341 56.400 0.111 0.000 0.836 53 E CB -0.745 29.016 29.700 0.101 0.000 0.763 53 E HN 0.764 nan 8.360 nan 0.000 0.491 54 G N 0.358 109.205 108.800 0.079 0.000 3.233 54 G HA2 0.291 4.251 3.960 0.000 0.000 0.227 54 G HA3 0.291 4.251 3.960 0.000 0.000 0.227 54 G C 0.980 175.916 174.900 0.060 0.000 1.175 54 G CA -0.160 44.975 45.100 0.060 0.000 0.781 54 G HN 0.493 nan 8.290 nan 0.000 0.542 55 G N -0.113 108.736 108.800 0.081 0.000 2.153 55 G HA2 -0.282 3.678 3.960 0.000 0.000 0.252 55 G HA3 -0.282 3.678 3.960 0.000 0.000 0.252 55 G C 0.381 175.328 174.900 0.079 0.000 0.994 55 G CA 0.371 45.525 45.100 0.090 0.000 0.698 55 G HN 0.583 nan 8.290 nan 0.000 0.521 56 T N 1.629 116.218 114.554 0.059 0.000 2.834 56 T HA 0.358 4.708 4.350 0.000 0.000 0.298 56 T C 0.298 175.003 174.700 0.009 0.000 0.966 56 T CA -0.102 62.008 62.100 0.017 0.000 1.141 56 T CB 0.672 69.535 68.868 -0.009 0.000 0.905 56 T HN 0.307 nan 8.240 nan 0.000 0.535 57 N N 2.991 121.674 118.700 -0.028 0.000 2.469 57 N HA 0.407 5.147 4.740 0.000 0.000 0.253 57 N C -1.070 174.177 175.510 -0.439 0.000 0.970 57 N CA -0.270 52.721 53.050 -0.098 0.000 0.940 57 N CB 1.902 40.483 38.487 0.157 0.000 1.128 57 N HN 0.275 nan 8.380 nan 0.000 0.503 58 V N 1.803 121.324 119.914 -0.656 0.000 2.604 58 V HA 0.356 4.476 4.120 0.000 0.000 0.305 58 V C -0.362 175.142 176.094 -0.983 0.000 1.043 58 V CA -0.740 61.137 62.300 -0.705 0.000 0.888 58 V CB 2.240 33.760 31.823 -0.506 0.000 0.995 58 V HN 0.697 nan 8.190 nan 0.000 0.429 59 C N 6.113 124.918 119.300 -0.825 0.000 2.369 59 C HA 0.854 5.314 4.460 0.000 0.000 0.322 59 C C -0.592 174.206 174.990 -0.321 0.000 1.258 59 C CA -0.217 58.414 59.018 -0.645 0.000 1.487 59 C CB 0.511 27.853 27.740 -0.663 0.000 2.165 59 C HN 0.707 nan 8.230 nan 0.000 0.483 60 V N 5.568 125.380 119.914 -0.169 0.000 2.656 60 V HA 0.509 4.629 4.120 0.000 0.000 0.307 60 V C -0.061 176.101 176.094 0.113 0.000 1.051 60 V CA -0.347 61.905 62.300 -0.079 0.000 0.893 60 V CB 1.765 33.467 31.823 -0.202 0.000 0.999 60 V HN 0.935 nan 8.190 nan 0.000 0.426 61 D N 1.179 121.676 120.400 0.162 0.000 2.882 61 D HA -0.232 4.408 4.640 0.000 0.000 0.229 61 D C -0.213 176.274 176.300 0.312 0.000 1.167 61 D CA 0.934 55.077 54.000 0.239 0.000 0.759 61 D CB -0.987 39.969 40.800 0.261 0.000 1.088 61 D HN 0.474 nan 8.370 nan 0.000 0.425 62 F N 0.792 120.835 119.950 0.155 0.000 2.538 62 F HA 0.310 4.837 4.527 0.000 0.000 0.382 62 F C 0.128 176.058 175.800 0.217 0.000 1.069 62 F CA -0.865 57.230 58.000 0.158 0.000 1.138 62 F CB 0.056 39.137 39.000 0.135 0.000 1.068 62 F HN 0.039 nan 8.300 nan 0.000 0.556 63 W N 7.080 128.256 121.300 -0.207 0.000 2.520 63 W HA 0.460 5.120 4.660 0.000 0.000 0.323 63 W C -0.963 175.277 176.519 -0.465 0.000 1.062 63 W CA -1.343 55.817 57.345 -0.308 0.000 1.215 63 W CB 1.549 30.860 29.460 -0.249 0.000 1.340 63 W HN 0.471 nan 8.180 nan 0.000 0.516 64 C N 5.309 124.089 119.300 -0.867 0.000 2.994 64 C HA 0.506 4.966 4.460 0.000 0.000 0.250 64 C C 0.940 175.554 174.990 -0.627 0.000 1.814 64 C CA -0.235 58.438 59.018 -0.575 0.000 1.730 64 C CB -0.947 26.533 27.740 -0.432 0.000 3.258 64 C HN 0.782 nan 8.230 nan 0.000 0.472 65 G N 0.261 108.122 108.800 -1.565 0.000 2.568 65 G HA2 0.644 4.604 3.960 0.000 0.000 0.293 65 G HA3 0.644 4.604 3.960 0.000 0.000 0.293 65 G C -0.483 173.837 174.900 -0.966 0.000 1.347 65 G CA 0.116 44.559 45.100 -1.094 0.000 1.039 65 G HN 0.243 nan 8.290 nan 0.000 0.523 66 T N -2.748 111.642 114.554 -0.273 0.000 2.804 66 T HA 0.657 5.007 4.350 0.000 0.000 0.290 66 T C 0.665 175.656 174.700 0.486 0.000 1.099 66 T CA 0.395 62.545 62.100 0.083 0.000 1.011 66 T CB 1.176 70.090 68.868 0.077 0.000 1.291 66 T HN 0.870 nan 8.240 nan 0.000 0.523 67 G N 0.690 109.826 108.800 0.559 0.000 2.630 67 G HA2 0.456 4.416 3.960 0.000 0.000 0.223 67 G HA3 0.456 4.416 3.960 0.000 0.000 0.223 67 G C -0.589 174.452 174.900 0.234 0.000 1.434 67 G CA -0.549 44.874 45.100 0.538 0.000 1.057 67 G HN 0.717 nan 8.290 nan 0.000 0.570 68 K N 0.255 120.732 120.400 0.129 0.000 2.524 68 K HA -0.002 4.318 4.320 0.000 0.000 0.279 68 K C 0.689 177.310 176.600 0.034 0.000 0.993 68 K CA 0.612 56.923 56.287 0.040 0.000 1.030 68 K CB 1.056 33.539 32.500 -0.029 0.000 0.891 68 K HN 0.539 nan 8.250 nan 0.000 0.488 69 Q N 0.122 119.928 119.800 0.011 0.000 2.214 69 Q HA 0.103 4.443 4.340 0.000 0.000 0.229 69 Q C -0.019 175.976 176.000 -0.009 0.000 0.835 69 Q CA -0.057 55.749 55.803 0.006 0.000 0.953 69 Q CB 1.119 29.860 28.738 0.006 0.000 1.131 69 Q HN 0.543 nan 8.270 nan 0.000 0.501 70 S N -2.044 113.635 115.700 -0.035 0.000 2.587 70 S HA 0.245 4.715 4.470 0.000 0.000 0.269 70 S C -0.751 173.803 174.600 -0.077 0.000 1.154 70 S CA -0.594 57.592 58.200 -0.024 0.000 0.824 70 S CB 0.664 63.883 63.200 0.032 0.000 1.118 70 S HN 0.249 nan 8.310 nan 0.000 0.462 71 H N 0.561 119.647 119.070 0.027 0.000 2.529 71 H HA 0.412 4.968 4.556 0.000 0.000 0.277 71 H C 1.053 176.393 175.328 0.020 0.000 0.999 71 H CA 1.341 57.403 56.048 0.024 0.000 1.256 71 H CB 0.395 30.170 29.762 0.021 0.000 1.402 71 H HN 0.721 nan 8.280 nan 0.000 0.566 91 L N -0.062 121.164 121.223 0.005 0.000 3.572 91 L HA -0.426 3.914 4.340 0.000 0.000 0.053 91 L C 0.784 177.652 176.870 -0.004 0.000 4.349 91 L CA 2.336 57.180 54.840 0.006 0.000 0.629 91 L CB -1.691 40.370 42.059 0.003 0.000 3.504 91 L HN 0.853 nan 8.230 nan 0.000 0.812 92 Q N 3.533 123.320 119.800 -0.022 0.000 2.283 92 Q HA 0.185 4.525 4.340 0.000 0.000 0.301 92 Q C -2.086 173.889 176.000 -0.042 0.000 1.063 92 Q CA -0.643 55.139 55.803 -0.035 0.000 0.952 92 Q CB 0.081 28.787 28.738 -0.053 0.000 1.166 92 Q HN 0.419 nan 8.270 nan 0.000 0.381 93 P HA 0.021 nan 4.420 nan 0.000 0.212 93 P C -1.197 176.108 177.300 0.010 0.000 1.816 93 P CA -0.303 62.791 63.100 -0.009 0.000 0.944 93 P CB -0.414 31.298 31.700 0.019 0.000 1.896 94 N N 2.079 120.750 118.700 -0.048 0.000 2.401 94 N HA 0.141 4.881 4.740 0.000 0.000 0.255 94 N C -0.819 174.781 175.510 0.149 0.000 1.110 94 N CA -0.215 52.805 53.050 -0.050 0.000 0.949 94 N CB 0.966 39.123 38.487 -0.549 0.000 1.110 94 N HN 0.152 nan 8.380 nan 0.000 0.490 95 L N 1.300 122.742 121.223 0.364 0.000 2.362 95 L HA 0.425 4.765 4.340 0.000 0.000 0.275 95 L C 0.780 177.930 176.870 0.466 0.000 0.998 95 L CA -0.885 54.179 54.840 0.374 0.000 0.820 95 L CB 2.227 44.405 42.059 0.199 0.000 1.270 95 L HN 0.428 nan 8.230 nan 0.000 0.415 96 R N 0.869 121.589 120.500 0.367 0.000 2.421 96 R HA 0.093 4.433 4.340 0.000 0.000 0.305 96 R C 0.372 176.686 176.300 0.023 0.000 1.039 96 R CA 0.437 56.571 56.100 0.057 0.000 1.003 96 R CB 0.553 30.844 30.300 -0.015 0.000 0.959 96 R HN 0.807 nan 8.270 nan 0.000 0.427 97 T N -0.593 113.932 114.554 -0.048 0.000 3.092 97 T HA 0.044 4.394 4.350 0.000 0.000 0.258 97 T C 0.541 175.186 174.700 -0.091 0.000 1.031 97 T CA -0.261 61.828 62.100 -0.019 0.000 0.925 97 T CB 0.519 69.405 68.868 0.030 0.000 1.036 97 T HN 0.422 nan 8.240 nan 0.000 0.544 98 T N 3.852 118.288 114.554 -0.197 0.000 2.807 98 T HA 0.553 4.903 4.350 0.000 0.000 0.279 98 T C -2.800 171.729 174.700 -0.285 0.000 0.993 98 T CA -2.025 59.911 62.100 -0.273 0.000 0.970 98 T CB 1.547 70.159 68.868 -0.427 0.000 0.950 98 T HN -0.026 nan 8.240 nan 0.000 0.441 99 P HA 0.306 nan 4.420 nan 0.000 0.277 99 P C -0.844 176.297 177.300 -0.266 0.000 1.276 99 P CA -0.484 62.568 63.100 -0.080 0.000 0.788 99 P CB 0.471 32.177 31.700 0.011 0.000 1.114 100 F N -0.262 119.576 119.950 -0.186 0.000 2.371 100 F HA 0.093 4.620 4.527 0.000 0.000 0.363 100 F C 1.515 177.131 175.800 -0.306 0.000 1.122 100 F CA -0.304 57.570 58.000 -0.211 0.000 1.129 100 F CB 0.495 39.426 39.000 -0.116 0.000 1.173 100 F HN 0.007 nan 8.300 nan 0.000 0.489 101 V N 1.268 120.943 119.914 -0.400 0.000 3.354 101 V HA 0.210 4.330 4.120 0.000 0.000 0.258 101 V C 0.028 176.019 176.094 -0.172 0.000 1.159 101 V CA 0.398 62.238 62.300 -0.767 0.000 1.125 101 V CB -0.103 30.967 31.823 -1.255 0.000 0.774 101 V HN 0.484 nan 8.190 nan 0.000 0.464 102 L N 1.293 122.524 121.223 0.013 0.000 2.409 102 L HA 0.672 5.012 4.340 0.000 0.000 0.272 102 L C -1.119 175.901 176.870 0.249 0.000 0.980 102 L CA -0.315 54.578 54.840 0.088 0.000 0.826 102 L CB 1.829 43.841 42.059 -0.078 0.000 1.268 102 L HN 0.084 nan 8.230 nan 0.000 0.407 103 D N 6.412 126.915 120.400 0.171 0.000 2.336 103 D HA 0.258 4.898 4.640 0.000 0.000 0.249 103 D C -1.780 174.642 176.300 0.204 0.000 1.213 103 D CA -1.935 52.179 54.000 0.190 0.000 0.870 103 D CB 1.776 42.661 40.800 0.142 0.000 1.076 103 D HN 0.347 nan 8.370 nan 0.000 0.483 104 P HA -0.105 nan 4.420 nan 0.000 0.219 104 P C 1.181 178.453 177.300 -0.046 0.000 1.150 104 P CA 0.717 63.920 63.100 0.173 0.000 0.814 104 P CB 0.003 31.697 31.700 -0.011 0.000 0.787 105 F N -0.093 119.899 119.950 0.070 0.000 2.802 105 F HA 0.196 4.723 4.527 0.000 0.000 0.300 105 F C 2.182 177.997 175.800 0.025 0.000 1.168 105 F CA 0.451 58.472 58.000 0.036 0.000 1.433 105 F CB -0.488 38.513 39.000 0.003 0.000 1.115 105 F HN -0.027 nan 8.300 nan 0.000 0.582 106 A N -0.414 122.492 122.820 0.144 0.000 2.390 106 A HA 0.306 4.626 4.320 0.000 0.000 0.232 106 A C 0.805 178.394 177.584 0.009 0.000 1.233 106 A CA -0.278 51.799 52.037 0.067 0.000 0.907 106 A CB -0.360 18.666 19.000 0.044 0.000 0.967 106 A HN 0.182 nan 8.150 nan 0.000 0.512 107 I N 0.880 121.460 120.570 0.017 0.000 2.668 107 I HA 0.042 4.212 4.170 0.000 0.000 0.285 107 I C 1.352 177.488 176.117 0.031 0.000 1.168 107 I CA -0.151 61.157 61.300 0.014 0.000 1.424 107 I CB 0.608 38.668 38.000 0.100 0.000 1.377 107 I HN 0.252 nan 8.210 nan 0.000 0.560 108 R N 3.749 124.262 120.500 0.022 0.000 2.411 108 R HA 0.191 4.531 4.340 0.000 0.000 0.176 108 R C 0.029 176.355 176.300 0.044 0.000 1.072 108 R CA 0.329 56.444 56.100 0.025 0.000 1.132 108 R CB -0.026 30.275 30.300 0.001 0.000 1.203 108 R HN 0.568 nan 8.270 nan 0.000 0.537 109 Q N 1.331 121.163 119.800 0.054 0.000 2.389 109 Q HA 0.423 4.763 4.340 0.000 0.000 0.244 109 Q C -0.696 175.395 176.000 0.152 0.000 1.056 109 Q CA 0.061 55.908 55.803 0.075 0.000 0.908 109 Q CB 1.117 29.889 28.738 0.055 0.000 1.273 109 Q HN 0.182 nan 8.270 nan 0.000 0.471 110 I N 1.054 121.667 120.570 0.073 0.000 2.865 110 I HA 0.223 4.393 4.170 0.000 0.000 0.302 110 I C -0.420 175.644 176.117 -0.088 0.000 1.140 110 I CA -0.320 60.973 61.300 -0.012 0.000 1.021 110 I CB 2.239 40.203 38.000 -0.060 0.000 1.233 110 I HN 0.543 nan 8.210 nan 0.000 0.427 111 D N 4.679 124.982 120.400 -0.162 0.000 2.469 111 D HA 0.329 4.969 4.640 0.000 0.000 0.240 111 D C -0.204 175.979 176.300 -0.194 0.000 1.087 111 D CA 0.328 54.242 54.000 -0.143 0.000 0.876 111 D CB 1.524 42.257 40.800 -0.111 0.000 1.160 111 D HN 0.464 nan 8.370 nan 0.000 0.497 112 A N 0.644 123.293 122.820 -0.286 0.000 2.589 112 A HA 0.543 4.863 4.320 0.000 0.000 0.296 112 A C -1.435 175.886 177.584 -0.438 0.000 1.062 112 A CA -0.481 51.362 52.037 -0.322 0.000 0.686 112 A CB 1.856 20.711 19.000 -0.242 0.000 1.282 112 A HN -0.104 nan 8.150 nan 0.000 0.404 113 V N 2.276 121.874 119.914 -0.527 0.000 2.444 113 V HA 0.600 4.720 4.120 0.000 0.000 0.294 113 V C -0.838 175.051 176.094 -0.342 0.000 1.022 113 V CA -0.269 61.693 62.300 -0.563 0.000 0.850 113 V CB 1.054 32.261 31.823 -1.027 0.000 0.992 113 V HN 0.744 nan 8.190 nan 0.000 0.426 114 L N 3.768 124.894 121.223 -0.161 0.000 2.341 114 L HA 0.995 5.335 4.340 0.000 0.000 0.267 114 L C 0.020 176.999 176.870 0.182 0.000 1.009 114 L CA -0.358 54.466 54.840 -0.027 0.000 0.819 114 L CB 2.173 44.033 42.059 -0.331 0.000 1.323 114 L HN 0.767 nan 8.230 nan 0.000 0.425 115 A N -0.590 122.425 122.820 0.325 0.000 2.455 115 A HA 0.576 4.896 4.320 0.000 0.000 0.300 115 A C 0.364 178.116 177.584 0.280 0.000 1.040 115 A CA 0.180 52.383 52.037 0.276 0.000 0.697 115 A CB 1.301 20.432 19.000 0.218 0.000 1.265 115 A HN 0.827 nan 8.150 nan 0.000 0.407 116 T N -0.475 114.159 114.554 0.134 0.000 2.851 116 T HA 0.224 4.574 4.350 0.000 0.000 0.262 116 T C 0.674 175.347 174.700 -0.045 0.000 1.043 116 T CA 1.742 63.849 62.100 0.011 0.000 1.140 116 T CB -0.610 68.258 68.868 -0.001 0.000 0.872 116 T HN 1.180 nan 8.240 nan 0.000 0.446 117 H N -1.036 117.977 119.070 -0.094 0.000 2.948 117 H HA 0.530 5.086 4.556 0.000 0.000 0.315 117 H C -0.342 174.915 175.328 -0.118 0.000 1.360 117 H CA -0.552 55.410 56.048 -0.145 0.000 1.125 117 H CB 0.313 29.974 29.762 -0.167 0.000 1.844 117 H HN -0.014 nan 8.280 nan 0.000 0.529 118 D N -0.925 119.445 120.400 -0.051 0.000 2.363 118 D HA -0.063 4.577 4.640 0.000 0.000 0.226 118 D C -0.186 176.109 176.300 -0.008 0.000 1.020 118 D CA 0.085 54.015 54.000 -0.117 0.000 0.892 118 D CB -0.676 40.008 40.800 -0.193 0.000 0.900 118 D HN 0.592 nan 8.370 nan 0.000 0.531 119 H N 0.283 119.440 119.070 0.145 0.000 2.913 119 H HA -0.025 4.531 4.556 0.000 0.000 0.365 119 H C 1.367 176.781 175.328 0.143 0.000 1.155 119 H CA 0.333 56.497 56.048 0.194 0.000 1.417 119 H CB 0.651 30.636 29.762 0.372 0.000 1.386 119 H HN -0.069 nan 8.280 nan 0.000 0.614 120 N N 0.973 119.834 118.700 0.268 0.000 2.061 120 N HA -0.190 4.550 4.740 0.000 0.000 0.193 120 N C 0.531 175.912 175.510 -0.214 0.000 1.030 120 N CA 1.894 55.020 53.050 0.126 0.000 0.856 120 N CB 0.014 38.571 38.487 0.117 0.000 1.023 120 N HN 0.572 nan 8.380 nan 0.000 0.424 121 D N -1.446 118.646 120.400 -0.513 0.000 2.352 121 D HA -0.027 4.613 4.640 0.000 0.000 0.232 121 D C 0.569 176.164 176.300 -1.175 0.000 1.055 121 D CA 0.612 53.744 54.000 -1.446 0.000 0.891 121 D CB -0.063 40.094 40.800 -1.073 0.000 0.897 121 D HN 0.604 nan 8.370 nan 0.000 0.529 122 H N -1.064 117.821 119.070 -0.307 0.000 3.400 122 H HA 0.297 4.853 4.556 0.000 0.000 0.251 122 H C 0.322 175.693 175.328 0.073 0.000 1.040 122 H CA -0.183 55.792 56.048 -0.121 0.000 1.175 122 H CB 2.034 31.628 29.762 -0.280 0.000 1.487 122 H HN 0.066 nan 8.280 nan 0.000 0.505 123 I N 2.074 122.798 120.570 0.257 0.000 2.466 123 I HA 0.226 4.396 4.170 0.000 0.000 0.289 123 I C -1.429 174.985 176.117 0.495 0.000 1.026 123 I CA -0.570 60.938 61.300 0.347 0.000 1.078 123 I CB 2.220 40.312 38.000 0.153 0.000 1.249 123 I HN -0.060 nan 8.210 nan 0.000 0.429 124 D N 5.869 126.554 120.400 0.475 0.000 2.649 124 D HA 0.230 4.870 4.640 0.000 0.000 0.249 124 D C 0.687 177.015 176.300 0.046 0.000 1.112 124 D CA -0.442 53.704 54.000 0.243 0.000 0.850 124 D CB 2.616 43.479 40.800 0.105 0.000 1.399 124 D HN 0.360 nan 8.370 nan 0.000 0.503 125 V N 3.949 123.614 119.914 -0.416 0.000 2.358 125 V HA -0.216 3.904 4.120 0.000 0.000 0.246 125 V C 1.818 177.744 176.094 -0.279 0.000 1.047 125 V CA 1.564 63.420 62.300 -0.739 0.000 1.035 125 V CB -0.737 30.444 31.823 -1.070 0.000 0.658 125 V HN 0.530 nan 8.190 nan 0.000 0.452 126 N N 0.687 119.263 118.700 -0.205 0.000 2.270 126 N HA -0.094 4.646 4.740 0.000 0.000 0.181 126 N C 1.583 176.941 175.510 -0.253 0.000 1.016 126 N CA 1.090 54.059 53.050 -0.135 0.000 0.870 126 N CB -0.491 37.960 38.487 -0.060 0.000 0.979 126 N HN 0.363 nan 8.380 nan 0.000 0.431 127 V N 0.888 120.703 119.914 -0.165 0.000 2.358 127 V HA -0.131 3.989 4.120 0.000 0.000 0.246 127 V C 2.367 178.479 176.094 0.029 0.000 1.047 127 V CA 1.763 64.008 62.300 -0.092 0.000 1.035 127 V CB -1.022 30.815 31.823 0.023 0.000 0.658 127 V HN 0.368 nan 8.190 nan 0.000 0.452 128 A N 0.273 123.198 122.820 0.175 0.000 1.877 128 A HA -0.133 4.187 4.320 0.000 0.000 0.216 128 A C 2.452 180.115 177.584 0.132 0.000 1.186 128 A CA 2.185 54.413 52.037 0.318 0.000 0.620 128 A CB -0.901 18.347 19.000 0.413 0.000 0.822 128 A HN 0.562 nan 8.150 nan 0.000 0.443 129 A N -0.139 122.691 122.820 0.016 0.000 1.908 129 A HA 0.100 4.420 4.320 0.000 0.000 0.218 129 A C 2.518 180.080 177.584 -0.037 0.000 1.181 129 A CA 2.333 54.371 52.037 0.003 0.000 0.627 129 A CB -1.067 17.948 19.000 0.026 0.000 0.818 129 A HN 1.112 nan 8.150 nan 0.000 0.445 130 A N -0.534 122.120 122.820 -0.276 0.000 1.902 130 A HA 0.191 4.511 4.320 0.000 0.000 0.217 130 A C 1.478 179.001 177.584 -0.102 0.000 1.181 130 A CA 1.305 53.097 52.037 -0.409 0.000 0.623 130 A CB -0.968 17.475 19.000 -0.929 0.000 0.818 130 A HN 0.342 nan 8.150 nan 0.000 0.443 134 N N -0.578 118.158 118.700 0.060 0.000 2.332 134 N HA 0.182 4.922 4.740 0.000 0.000 0.190 134 N C 0.171 175.704 175.510 0.039 0.000 1.117 134 N CA 0.425 53.508 53.050 0.055 0.000 0.883 134 N CB 1.180 39.708 38.487 0.067 0.000 1.089 134 N HN 0.107 nan 8.380 nan 0.000 0.480 135 C N 0.899 120.220 119.300 0.035 0.000 2.451 135 C HA 0.792 5.252 4.460 0.000 0.000 0.391 135 C C 0.896 175.900 174.990 0.023 0.000 1.286 135 C CA -1.134 57.899 59.018 0.025 0.000 1.935 135 C CB 1.008 28.757 27.740 0.015 0.000 2.188 135 C HN 0.349 nan 8.230 nan 0.000 0.523 136 A N 1.098 123.926 122.820 0.013 0.000 2.445 136 A HA 0.279 4.599 4.320 0.000 0.000 0.242 136 A C 0.925 178.519 177.584 0.016 0.000 1.075 136 A CA 0.183 52.227 52.037 0.011 0.000 0.777 136 A CB 0.107 19.108 19.000 0.002 0.000 1.013 136 A HN 0.955 nan 8.150 nan 0.000 0.493 137 D N 0.543 120.953 120.400 0.016 0.000 2.392 137 D HA -0.109 4.531 4.640 0.000 0.000 0.228 137 D C 0.560 176.868 176.300 0.014 0.000 1.003 137 D CA 0.906 54.917 54.000 0.018 0.000 0.917 137 D CB -0.019 40.789 40.800 0.012 0.000 0.890 137 D HN 0.498 nan 8.370 nan 0.000 0.532 138 D N -0.064 120.338 120.400 0.005 0.000 2.289 138 D HA -0.028 4.612 4.640 0.000 0.000 0.207 138 D C 0.047 176.338 176.300 -0.014 0.000 0.966 138 D CA 0.138 54.135 54.000 -0.005 0.000 0.868 138 D CB 0.384 41.178 40.800 -0.010 0.000 0.943 138 D HN 0.019 nan 8.370 nan 0.000 0.514 139 V N 4.103 124.006 119.914 -0.018 0.000 2.439 139 V HA 0.170 4.290 4.120 0.000 0.000 0.271 139 V C -1.991 174.078 176.094 -0.041 0.000 1.040 139 V CA -1.035 61.227 62.300 -0.063 0.000 1.002 139 V CB 0.818 32.577 31.823 -0.106 0.000 1.000 139 V HN 0.085 nan 8.190 nan 0.000 0.477 140 P HA 0.351 nan 4.420 nan 0.000 0.284 140 P C -1.014 176.195 177.300 -0.152 0.000 1.253 140 P CA -0.461 62.617 63.100 -0.037 0.000 0.800 140 P CB 0.734 32.406 31.700 -0.046 0.000 0.961 141 F N 2.453 122.223 119.950 -0.300 0.000 2.405 141 F HA 0.414 4.941 4.527 0.000 0.000 0.355 141 F C 0.728 176.395 175.800 -0.220 0.000 1.121 141 F CA -0.317 57.356 58.000 -0.544 0.000 1.112 141 F CB 0.606 38.926 39.000 -1.133 0.000 1.126 141 F HN 0.071 nan 8.300 nan 0.000 0.481 142 I N 2.920 123.528 120.570 0.062 0.000 2.433 142 I HA 0.836 5.006 4.170 0.000 0.000 0.292 142 I C 0.245 176.638 176.117 0.460 0.000 1.001 142 I CA -0.418 61.015 61.300 0.221 0.000 1.119 142 I CB 1.713 39.743 38.000 0.049 0.000 1.289 142 I HN 0.684 nan 8.210 nan 0.000 0.438 143 G N 5.870 114.920 108.800 0.418 0.000 2.349 143 G HA2 0.407 4.367 3.960 0.000 0.000 0.294 143 G HA3 0.407 4.367 3.960 0.000 0.000 0.294 143 G C -3.340 171.639 174.900 0.130 0.000 1.380 143 G CA -0.752 44.531 45.100 0.305 0.000 0.811 143 G HN 0.278 nan 8.290 nan 0.000 0.519 144 P HA 0.138 nan 4.420 nan 0.000 0.271 144 P C 0.665 177.930 177.300 -0.058 0.000 1.244 144 P CA -0.168 62.906 63.100 -0.044 0.000 0.793 144 P CB 1.283 32.929 31.700 -0.089 0.000 0.984 145 K N 0.205 120.568 120.400 -0.062 0.000 2.113 145 K HA -0.200 4.120 4.320 0.000 0.000 0.208 145 K C 1.945 178.479 176.600 -0.111 0.000 1.047 145 K CA 2.269 58.517 56.287 -0.065 0.000 0.928 145 K CB -0.823 31.641 32.500 -0.061 0.000 0.716 145 K HN 0.365 nan 8.250 nan 0.000 0.446 146 T N -0.578 113.892 114.554 -0.140 0.000 2.867 146 T HA -0.106 4.244 4.350 0.000 0.000 0.268 146 T C 1.817 176.348 174.700 -0.282 0.000 1.057 146 T CA 1.474 63.463 62.100 -0.186 0.000 1.136 146 T CB -0.325 68.439 68.868 -0.173 0.000 0.874 146 T HN 0.479 nan 8.240 nan 0.000 0.466 147 C N 1.086 120.189 119.300 -0.327 0.000 2.486 147 C HA 0.077 4.537 4.460 0.000 0.000 0.279 147 C C 2.791 177.358 174.990 -0.704 0.000 1.302 147 C CA 0.662 59.314 59.018 -0.610 0.000 1.720 147 C CB -0.997 26.351 27.740 -0.653 0.000 2.030 147 C HN 0.657 nan 8.230 nan 0.000 0.490 148 V N -0.051 119.709 119.914 -0.256 0.000 2.515 148 V HA -0.144 3.976 4.120 0.000 0.000 0.250 148 V C 1.817 177.867 176.094 -0.074 0.000 1.058 148 V CA 2.384 64.720 62.300 0.059 0.000 1.064 148 V CB -0.885 31.040 31.823 0.170 0.000 0.675 148 V HN 0.368 nan 8.190 nan 0.000 0.461 149 D N 0.518 120.814 120.400 -0.173 0.000 2.218 149 D HA -0.074 4.566 4.640 0.000 0.000 0.204 149 D C 2.106 178.213 176.300 -0.323 0.000 0.976 149 D CA 1.561 55.446 54.000 -0.192 0.000 0.853 149 D CB -0.042 40.654 40.800 -0.173 0.000 0.939 149 D HN 0.483 nan 8.370 nan 0.000 0.481 150 L N -0.520 120.385 121.223 -0.530 0.000 2.023 150 L HA -0.108 4.232 4.340 0.000 0.000 0.205 150 L C 2.594 178.875 176.870 -0.982 0.000 1.073 150 L CA 0.694 54.951 54.840 -0.971 0.000 0.745 150 L CB -0.281 41.022 42.059 -1.261 0.000 0.900 150 L HN 0.115 nan 8.230 nan 0.000 0.435 151 W N 0.551 121.526 121.300 -0.541 0.000 2.335 151 W HA -0.181 4.479 4.660 0.000 0.000 0.311 151 W C 2.431 178.855 176.519 -0.158 0.000 1.213 151 W CA 1.031 58.240 57.345 -0.226 0.000 1.274 151 W CB -0.842 28.521 29.460 -0.161 0.000 1.148 151 W HN 0.143 nan 8.180 nan 0.000 0.498 152 I N -0.025 120.578 120.570 0.054 0.000 2.179 152 I HA -0.187 3.983 4.170 0.000 0.000 0.242 152 I C 2.654 178.774 176.117 0.005 0.000 1.088 152 I CA 1.771 63.080 61.300 0.015 0.000 1.357 152 I CB -1.197 36.799 38.000 -0.006 0.000 1.051 152 I HN -0.069 nan 8.210 nan 0.000 0.409 153 G N -0.378 108.379 108.800 -0.072 0.000 2.509 153 G HA2 -0.198 3.763 3.960 0.000 0.000 0.218 153 G HA3 -0.198 3.763 3.960 0.000 0.000 0.218 153 G C 1.182 176.149 174.900 0.112 0.000 1.124 153 G CA 0.088 45.163 45.100 -0.041 0.000 0.776 153 G HN 0.322 nan 8.290 nan 0.000 0.547 154 W N -0.506 120.820 121.300 0.043 0.000 2.576 154 W HA 0.347 5.007 4.660 0.000 0.000 0.275 154 W C 1.819 178.352 176.519 0.023 0.000 1.241 154 W CA 0.656 58.029 57.345 0.047 0.000 1.328 154 W CB -0.093 29.421 29.460 0.089 0.000 1.092 154 W HN 0.343 nan 8.180 nan 0.000 0.586 155 G N -1.245 107.685 108.800 0.218 0.000 2.559 155 G HA2 -0.136 3.824 3.960 0.000 0.000 0.202 155 G HA3 -0.136 3.824 3.960 0.000 0.000 0.202 155 G C -0.542 174.373 174.900 0.024 0.000 0.992 155 G CA -0.417 44.743 45.100 0.100 0.000 0.764 155 G HN -0.091 nan 8.290 nan 0.000 0.525 156 V N 3.741 123.651 119.914 -0.006 0.000 2.439 156 V HA 0.363 4.483 4.120 0.000 0.000 0.271 156 V C -1.325 174.707 176.094 -0.105 0.000 1.040 156 V CA -1.300 60.897 62.300 -0.173 0.000 1.002 156 V CB 0.932 32.481 31.823 -0.456 0.000 1.000 156 V HN 0.231 nan 8.190 nan 0.000 0.477 157 P HA 0.068 nan 4.420 nan 0.000 0.266 157 P C 0.649 177.922 177.300 -0.045 0.000 1.195 157 P CA -0.314 62.757 63.100 -0.049 0.000 0.768 157 P CB 0.610 32.287 31.700 -0.038 0.000 0.838 158 K N 2.011 122.401 120.400 -0.018 0.000 2.281 158 K HA -0.179 4.141 4.320 0.000 0.000 0.203 158 K C 0.832 177.433 176.600 0.002 0.000 1.046 158 K CA 1.589 57.875 56.287 -0.001 0.000 0.938 158 K CB -0.323 32.178 32.500 0.002 0.000 0.737 158 K HN 0.256 nan 8.250 nan 0.000 0.458 159 E N 0.506 120.702 120.200 -0.006 0.000 2.358 159 E HA 0.021 4.371 4.350 0.000 0.000 0.195 159 E C 1.736 178.338 176.600 0.002 0.000 1.010 159 E CA 0.377 56.777 56.400 -0.000 0.000 0.856 159 E CB 0.192 29.890 29.700 -0.003 0.000 0.795 159 E HN 0.218 nan 8.360 nan 0.000 0.504 160 R N -0.380 120.114 120.500 -0.008 0.000 2.200 160 R HA 0.127 4.467 4.340 0.000 0.000 0.208 160 R C 0.176 176.497 176.300 0.034 0.000 1.033 160 R CA 0.204 56.307 56.100 0.006 0.000 1.000 160 R CB -0.350 29.932 30.300 -0.029 0.000 0.906 160 R HN 0.165 nan 8.270 nan 0.000 0.462 161 C N 1.406 120.725 119.300 0.031 0.000 2.405 161 C HA 0.537 4.997 4.460 0.000 0.000 0.365 161 C C 0.591 175.636 174.990 0.091 0.000 1.233 161 C CA -0.711 58.362 59.018 0.092 0.000 2.230 161 C CB 0.527 28.353 27.740 0.144 0.000 2.443 161 C HN 0.215 nan 8.230 nan 0.000 0.556 162 I N 2.670 123.311 120.570 0.119 0.000 2.410 162 I HA 0.279 4.449 4.170 0.000 0.000 0.286 162 I C -0.372 175.816 176.117 0.119 0.000 1.009 162 I CA -0.323 61.030 61.300 0.088 0.000 1.111 162 I CB 1.245 39.277 38.000 0.054 0.000 1.262 162 I HN 0.312 nan 8.210 nan 0.000 0.443 163 V N 7.064 127.028 119.914 0.082 0.000 2.508 163 V HA 0.270 4.390 4.120 0.000 0.000 0.281 163 V C 0.325 176.444 176.094 0.041 0.000 1.041 163 V CA -0.413 61.926 62.300 0.065 0.000 1.016 163 V CB 1.148 32.989 31.823 0.031 0.000 0.984 163 V HN 0.545 nan 8.190 nan 0.000 0.478 164 V N 2.692 122.629 119.914 0.039 0.000 2.960 164 V HA 0.801 4.921 4.120 0.000 0.000 0.315 164 V C -0.516 175.556 176.094 -0.036 0.000 1.087 164 V CA -0.976 61.329 62.300 0.010 0.000 0.982 164 V CB 2.078 33.926 31.823 0.043 0.000 1.039 164 V HN 0.809 nan 8.190 nan 0.000 0.437 165 K N 1.230 121.597 120.400 -0.056 0.000 2.509 165 K HA 0.582 4.902 4.320 0.000 0.000 0.266 165 K C -3.057 173.486 176.600 -0.095 0.000 0.987 165 K CA -2.098 54.141 56.287 -0.081 0.000 0.868 165 K CB 2.720 35.184 32.500 -0.060 0.000 1.421 165 K HN 0.460 nan 8.250 nan 0.000 0.444 166 P HA -0.029 nan 4.420 nan 0.000 0.261 166 P C 0.385 177.663 177.300 -0.038 0.000 1.183 166 P CA 1.121 64.167 63.100 -0.090 0.000 0.761 166 P CB 0.439 32.084 31.700 -0.090 0.000 0.785 167 G N 2.670 111.466 108.800 -0.008 0.000 2.376 167 G HA2 -0.178 3.782 3.960 0.000 0.000 0.208 167 G HA3 -0.178 3.782 3.960 0.000 0.000 0.208 167 G C -0.193 174.708 174.900 0.002 0.000 1.032 167 G CA -0.433 44.681 45.100 0.023 0.000 0.641 167 G HN 0.499 nan 8.290 nan 0.000 0.503 168 D N 0.938 121.319 120.400 -0.031 0.000 2.455 168 D HA 0.462 5.102 4.640 0.000 0.000 0.241 168 D C 0.250 176.493 176.300 -0.095 0.000 1.138 168 D CA 0.398 54.368 54.000 -0.049 0.000 0.877 168 D CB 1.772 42.546 40.800 -0.043 0.000 1.187 168 D HN 0.309 nan 8.370 nan 0.000 0.451 169 V N 3.006 122.844 119.914 -0.128 0.000 2.444 169 V HA 0.323 4.443 4.120 0.000 0.000 0.294 169 V C -0.115 175.879 176.094 -0.167 0.000 1.022 169 V CA -0.790 61.362 62.300 -0.245 0.000 0.850 169 V CB 2.024 33.651 31.823 -0.326 0.000 0.992 169 V HN 0.238 nan 8.190 nan 0.000 0.426 170 V N 5.290 125.104 119.914 -0.167 0.000 2.409 170 V HA 0.474 4.594 4.120 0.000 0.000 0.291 170 V C 0.011 176.044 176.094 -0.103 0.000 1.020 170 V CA -0.972 61.265 62.300 -0.104 0.000 0.848 170 V CB 1.878 33.658 31.823 -0.072 0.000 0.990 170 V HN 0.669 nan 8.190 nan 0.000 0.430 171 K N 3.771 124.127 120.400 -0.074 0.000 2.262 171 K HA 0.485 4.805 4.320 0.000 0.000 0.282 171 K C -0.887 175.689 176.600 -0.041 0.000 1.066 171 K CA -0.286 55.970 56.287 -0.052 0.000 0.901 171 K CB 1.753 34.231 32.500 -0.037 0.000 1.089 171 K HN 0.452 nan 8.250 nan 0.000 0.476 172 V N 5.690 125.582 119.914 -0.036 0.000 2.284 172 V HA 0.118 4.238 4.120 0.000 0.000 0.274 172 V C 0.702 176.780 176.094 -0.027 0.000 1.023 172 V CA -0.615 61.661 62.300 -0.040 0.000 0.808 172 V CB 0.569 32.355 31.823 -0.061 0.000 1.035 172 V HN 0.841 nan 8.190 nan 0.000 0.445 173 K N 1.939 122.327 120.400 -0.020 0.000 3.478 173 K HA -0.353 3.967 4.320 0.000 0.000 0.200 173 K C 1.140 177.742 176.600 0.004 0.000 0.746 173 K CA 2.273 58.556 56.287 -0.007 0.000 0.572 173 K CB -0.814 31.681 32.500 -0.008 0.000 0.767 173 K HN 0.663 nan 8.250 nan 0.000 0.790 174 D N 0.714 121.120 120.400 0.010 0.000 2.249 174 D HA 0.132 4.772 4.640 0.000 0.000 0.205 174 D C 0.468 176.784 176.300 0.027 0.000 0.962 174 D CA 0.633 54.648 54.000 0.025 0.000 0.860 174 D CB 0.169 40.991 40.800 0.035 0.000 0.955 174 D HN 0.220 nan 8.370 nan 0.000 0.505 175 I N 1.206 121.785 120.570 0.015 0.000 2.353 175 I HA 0.184 4.354 4.170 0.000 0.000 0.293 175 I C 0.324 176.459 176.117 0.031 0.000 0.992 175 I CA -0.501 60.816 61.300 0.028 0.000 1.268 175 I CB 1.590 39.600 38.000 0.017 0.000 1.387 175 I HN -0.182 nan 8.210 nan 0.000 0.478 176 E N 6.958 127.188 120.200 0.051 0.000 2.134 176 E HA 0.475 4.825 4.350 0.000 0.000 0.278 176 E C -1.109 175.494 176.600 0.005 0.000 0.959 176 E CA -0.648 55.761 56.400 0.016 0.000 0.783 176 E CB 1.152 30.886 29.700 0.057 0.000 1.095 176 E HN 0.476 nan 8.360 nan 0.000 0.399 177 I N 4.901 125.402 120.570 -0.115 0.000 2.312 177 I HA 0.192 4.362 4.170 0.000 0.000 0.290 177 I C -0.133 175.821 176.117 -0.272 0.000 1.008 177 I CA -0.592 60.575 61.300 -0.222 0.000 1.226 177 I CB 0.846 38.712 38.000 -0.224 0.000 1.371 177 I HN 0.417 nan 8.210 nan 0.000 0.468 178 H N 5.945 124.862 119.070 -0.255 0.000 2.641 178 H HA 0.425 4.981 4.556 0.000 0.000 0.295 178 H C -0.097 175.089 175.328 -0.236 0.000 1.070 178 H CA -0.621 55.304 56.048 -0.204 0.000 1.257 178 H CB 1.537 31.156 29.762 -0.238 0.000 1.393 178 H HN 0.689 nan 8.280 nan 0.000 0.464 179 A N 5.891 128.653 122.820 -0.097 0.000 2.404 179 A HA 0.415 4.735 4.320 0.000 0.000 0.273 179 A C 0.033 177.485 177.584 -0.219 0.000 1.144 179 A CA -0.264 51.654 52.037 -0.198 0.000 0.806 179 A CB 0.016 18.930 19.000 -0.143 0.000 1.080 179 A HN 0.634 nan 8.150 nan 0.000 0.509 180 L N 1.375 122.388 121.223 -0.350 0.000 2.256 180 L HA 0.422 4.762 4.340 0.000 0.000 0.261 180 L C -0.655 176.023 176.870 -0.320 0.000 1.022 180 L CA -1.307 53.342 54.840 -0.318 0.000 0.828 180 L CB 1.360 43.067 42.059 -0.587 0.000 1.374 180 L HN 0.604 nan 8.230 nan 0.000 0.436 181 D N 0.984 121.285 120.400 -0.164 0.000 2.458 181 D HA 0.385 5.025 4.640 0.000 0.000 0.243 181 D C -0.215 175.647 176.300 -0.731 0.000 1.146 181 D CA 0.117 53.944 54.000 -0.287 0.000 0.877 181 D CB 0.864 41.591 40.800 -0.120 0.000 1.176 181 D HN 0.579 nan 8.370 nan 0.000 0.461 182 A N 1.827 124.221 122.820 -0.711 0.000 2.306 182 A HA 0.626 4.946 4.320 0.000 0.000 0.330 182 A C -0.852 176.266 177.584 -0.778 0.000 1.146 182 A CA -0.814 50.730 52.037 -0.821 0.000 0.827 182 A CB 0.455 19.208 19.000 -0.412 0.000 1.178 182 A HN 0.506 nan 8.150 nan 0.000 0.490 183 F N 0.951 120.872 119.950 -0.049 0.000 2.530 183 F HA 0.261 4.788 4.527 0.000 0.000 0.318 183 F C 0.938 176.752 175.800 0.023 0.000 1.356 183 F CA -0.863 57.109 58.000 -0.047 0.000 1.135 183 F CB 0.550 39.504 39.000 -0.077 0.000 1.315 183 F HN 0.702 nan 8.300 nan 0.000 0.549 184 D N 0.693 121.119 120.400 0.042 0.000 2.277 184 D HA 0.029 4.669 4.640 0.000 0.000 0.208 184 D C 0.828 177.120 176.300 -0.013 0.000 0.962 184 D CA 1.018 55.038 54.000 0.034 0.000 0.865 184 D CB 0.545 41.247 40.800 -0.164 0.000 0.939 184 D HN 0.386 nan 8.370 nan 0.000 0.510 207 D N 0.215 120.558 120.400 -0.095 0.000 2.277 207 D HA 0.061 4.701 4.640 0.000 0.000 0.208 207 D C 1.917 178.152 176.300 -0.107 0.000 0.962 207 D CA 0.657 54.602 54.000 -0.091 0.000 0.865 207 D CB 0.355 41.106 40.800 -0.081 0.000 0.939 207 D HN 0.089 nan 8.370 nan 0.000 0.510 208 R N 0.133 120.562 120.500 -0.118 0.000 2.090 208 R HA 0.366 4.706 4.340 0.000 0.000 0.219 208 R C 0.597 176.824 176.300 -0.122 0.000 1.100 208 R CA 0.480 56.501 56.100 -0.132 0.000 0.991 208 R CB 0.271 30.485 30.300 -0.143 0.000 0.893 208 R HN 0.042 nan 8.270 nan 0.000 0.443 209 A N 0.398 123.136 122.820 -0.135 0.000 2.594 209 A HA 0.581 4.901 4.320 0.000 0.000 0.295 209 A C -0.966 176.495 177.584 -0.205 0.000 1.071 209 A CA -0.635 51.325 52.037 -0.129 0.000 0.685 209 A CB 1.764 20.665 19.000 -0.166 0.000 1.285 209 A HN -0.027 nan 8.150 nan 0.000 0.405 210 V N -0.773 118.983 119.914 -0.265 0.000 3.049 210 V HA 0.735 4.855 4.120 0.000 0.000 0.309 210 V C -0.875 174.881 176.094 -0.564 0.000 1.148 210 V CA -1.212 60.825 62.300 -0.437 0.000 0.990 210 V CB 1.973 33.482 31.823 -0.524 0.000 1.039 210 V HN 0.753 nan 8.190 nan 0.000 0.430 211 N N 0.889 119.235 118.700 -0.591 0.000 2.492 211 N HA 0.659 5.399 4.740 0.000 0.000 0.289 211 N C -1.412 173.624 175.510 -0.790 0.000 1.133 211 N CA -0.226 52.466 53.050 -0.596 0.000 0.961 211 N CB 1.103 39.286 38.487 -0.507 0.000 1.186 211 N HN 0.778 nan 8.380 nan 0.000 0.493 212 Y N 0.241 120.254 120.300 -0.478 0.000 2.429 212 Y HA 0.553 5.103 4.550 0.000 0.000 0.342 212 Y C -0.359 175.098 175.900 -0.738 0.000 1.004 212 Y CA -0.969 56.757 58.100 -0.623 0.000 1.075 212 Y CB 1.541 39.587 38.460 -0.690 0.000 1.214 212 Y HN 0.259 nan 8.280 nan 0.000 0.455 213 L N 3.947 124.854 121.223 -0.526 0.000 2.376 213 L HA 0.621 4.961 4.340 0.000 0.000 0.275 213 L C -2.001 174.623 176.870 -0.410 0.000 0.987 213 L CA -0.751 53.858 54.840 -0.385 0.000 0.828 213 L CB 0.445 42.323 42.059 -0.302 0.000 1.249 213 L HN 0.394 nan 8.230 nan 0.000 0.409 214 F N 4.211 124.104 119.950 -0.096 0.000 2.361 214 F HA 0.480 5.007 4.527 0.000 0.000 0.364 214 F C 0.438 176.156 175.800 -0.136 0.000 1.120 214 F CA -0.509 57.417 58.000 -0.124 0.000 1.102 214 F CB 1.070 39.938 39.000 -0.219 0.000 1.183 214 F HN 0.278 nan 8.300 nan 0.000 0.476 215 K N 2.748 123.206 120.400 0.095 0.000 2.253 215 K HA 0.385 4.705 4.320 0.000 0.000 0.277 215 K C 0.112 176.747 176.600 0.057 0.000 1.053 215 K CA -0.458 55.868 56.287 0.065 0.000 0.892 215 K CB 1.145 33.711 32.500 0.111 0.000 1.102 215 K HN 0.715 nan 8.250 nan 0.000 0.469 216 T N -0.404 114.170 114.554 0.033 0.000 2.940 216 T HA 0.379 4.729 4.350 0.000 0.000 0.288 216 T C -2.020 172.753 174.700 0.121 0.000 1.045 216 T CA -2.104 60.034 62.100 0.064 0.000 1.018 216 T CB 1.581 70.474 68.868 0.042 0.000 1.151 216 T HN 0.141 nan 8.240 nan 0.000 0.529 217 P HA 0.122 nan 4.420 nan 0.000 0.222 217 P C 1.569 178.977 177.300 0.179 0.000 1.147 217 P CA 0.777 63.954 63.100 0.129 0.000 0.790 217 P CB -0.276 31.485 31.700 0.102 0.000 0.780 218 G N -1.456 107.495 108.800 0.251 0.000 2.494 218 G HA2 0.371 4.331 3.960 0.000 0.000 0.216 218 G HA3 0.371 4.331 3.960 0.000 0.000 0.216 218 G C 0.653 175.874 174.900 0.536 0.000 1.140 218 G CA 0.637 45.942 45.100 0.340 0.000 0.801 218 G HN 0.593 nan 8.290 nan 0.000 0.536 219 G N -1.182 107.930 108.800 0.521 0.000 2.341 219 G HA2 0.467 4.427 3.960 0.000 0.000 0.293 219 G HA3 0.467 4.427 3.960 0.000 0.000 0.293 219 G C -0.777 174.243 174.900 0.199 0.000 1.298 219 G CA 0.064 45.428 45.100 0.440 0.000 0.868 219 G HN 0.952 nan 8.290 nan 0.000 0.540 220 S N -1.376 114.334 115.700 0.016 0.000 2.578 220 S HA 0.839 5.309 4.470 0.000 0.000 0.301 220 S C -0.902 173.598 174.600 -0.166 0.000 1.091 220 S CA -0.746 57.391 58.200 -0.104 0.000 1.032 220 S CB 2.064 65.226 63.200 -0.064 0.000 1.064 220 S HN 1.850 nan 8.310 nan 0.000 0.508 221 L N 1.999 123.135 121.223 -0.145 0.000 2.406 221 L HA 0.546 4.886 4.340 0.000 0.000 0.272 221 L C -1.743 175.193 176.870 0.111 0.000 0.980 221 L CA -0.686 54.119 54.840 -0.058 0.000 0.831 221 L CB 1.565 43.517 42.059 -0.178 0.000 1.253 221 L HN 0.863 nan 8.230 nan 0.000 0.406 222 Y N 4.803 125.071 120.300 -0.053 0.000 2.350 222 Y HA 0.402 4.952 4.550 0.000 0.000 0.340 222 Y C -0.656 175.282 175.900 0.062 0.000 1.006 222 Y CA -0.078 58.013 58.100 -0.015 0.000 1.166 222 Y CB 0.385 38.795 38.460 -0.083 0.000 1.168 222 Y HN 0.655 nan 8.280 nan 0.000 0.502 223 H N 4.859 123.799 119.070 -0.217 0.000 2.718 223 H HA 0.200 4.756 4.556 0.000 0.000 0.295 223 H C 0.197 175.477 175.328 -0.080 0.000 1.051 223 H CA 0.030 56.100 56.048 0.036 0.000 1.260 223 H CB 1.229 31.182 29.762 0.320 0.000 1.403 223 H HN 0.802 nan 8.280 nan 0.000 0.488 224 S N 2.451 118.270 115.700 0.199 0.000 2.631 224 S HA 0.159 4.629 4.470 0.000 0.000 0.217 224 S C 1.397 176.234 174.600 0.395 0.000 0.958 224 S CA 0.199 58.591 58.200 0.320 0.000 0.920 224 S CB 0.001 63.546 63.200 0.575 0.000 0.776 224 S HN 0.928 nan 8.310 nan 0.000 0.517 225 G N 2.461 111.610 108.800 0.582 0.000 2.651 225 G HA2 -0.384 3.576 3.960 0.000 0.000 0.315 225 G HA3 -0.384 3.576 3.960 0.000 0.000 0.315 225 G C 0.032 175.205 174.900 0.455 0.000 1.258 225 G CA 0.676 46.096 45.100 0.534 0.000 1.002 225 G HN 0.573 nan 8.290 nan 0.000 0.551 226 D N 0.878 121.552 120.400 0.457 0.000 2.738 226 D HA 0.476 5.116 4.640 0.000 0.000 0.246 226 D C 0.596 177.010 176.300 0.191 0.000 1.270 226 D CA 0.353 54.553 54.000 0.333 0.000 0.833 226 D CB -0.359 40.655 40.800 0.358 0.000 1.040 226 D HN 0.371 nan 8.370 nan 0.000 0.487 227 S N 0.348 116.210 115.700 0.270 0.000 2.549 227 S HA 0.172 4.642 4.470 0.000 0.000 0.279 227 S C 0.052 174.872 174.600 0.367 0.000 1.321 227 S CA -0.396 58.001 58.200 0.328 0.000 1.054 227 S CB 0.463 63.908 63.200 0.408 0.000 0.899 227 S HN 0.375 nan 8.310 nan 0.000 0.497 228 H N 0.440 119.671 119.070 0.269 0.000 2.639 228 H HA 0.204 4.760 4.556 0.000 0.000 0.373 228 H C -0.274 175.265 175.328 0.352 0.000 1.372 228 H CA -0.159 56.053 56.048 0.273 0.000 1.448 228 H CB 0.160 30.035 29.762 0.189 0.000 1.544 228 H HN 0.623 nan 8.280 nan 0.000 0.615 229 Y N 0.344 120.848 120.300 0.341 0.000 2.425 229 Y HA 0.239 4.789 4.550 0.000 0.000 0.331 229 Y C 0.237 176.153 175.900 0.026 0.000 1.157 229 Y CA 0.407 58.677 58.100 0.284 0.000 1.372 229 Y CB 0.445 39.032 38.460 0.213 0.000 1.253 229 Y HN 0.485 nan 8.280 nan 0.000 0.536 230 S N 3.831 118.917 115.700 -1.023 0.000 2.588 230 S HA 0.329 4.799 4.470 0.000 0.000 0.275 230 S C 0.194 174.068 174.600 -1.209 0.000 1.130 230 S CA -0.951 56.582 58.200 -1.110 0.000 0.855 230 S CB 1.000 63.197 63.200 -1.671 0.000 1.116 230 S HN 0.830 nan 8.310 nan 0.000 0.472 231 N N 1.354 119.625 118.700 -0.714 0.000 2.381 231 N HA -0.045 4.695 4.740 0.000 0.000 0.182 231 N C 0.707 175.872 175.510 -0.575 0.000 1.025 231 N CA 1.124 53.857 53.050 -0.529 0.000 0.888 231 N CB -0.392 37.843 38.487 -0.419 0.000 0.965 231 N HN 0.655 nan 8.380 nan 0.000 0.438 232 Y N -0.231 119.678 120.300 -0.652 0.000 2.680 232 Y HA -0.065 4.485 4.550 0.000 0.000 0.303 232 Y C 1.356 176.961 175.900 -0.491 0.000 1.166 232 Y CA 0.228 58.018 58.100 -0.517 0.000 1.344 232 Y CB -0.447 37.795 38.460 -0.362 0.000 1.002 232 Y HN 0.042 nan 8.280 nan 0.000 0.537 233 Y N -0.693 119.447 120.300 -0.267 0.000 2.224 233 Y HA -0.225 4.325 4.550 0.000 0.000 0.289 233 Y C 2.440 178.274 175.900 -0.111 0.000 1.146 233 Y CA 0.629 58.667 58.100 -0.104 0.000 1.182 233 Y CB -0.918 37.426 38.460 -0.192 0.000 0.983 233 Y HN 0.134 nan 8.280 nan 0.000 0.524 234 A N -0.005 122.816 122.820 0.001 0.000 1.933 234 A HA -0.217 4.103 4.320 0.000 0.000 0.218 234 A C 2.321 179.895 177.584 -0.017 0.000 1.175 234 A CA 1.769 53.800 52.037 -0.011 0.000 0.628 234 A CB -0.617 18.356 19.000 -0.044 0.000 0.814 234 A HN 0.402 nan 8.150 nan 0.000 0.444 235 K N -0.774 119.581 120.400 -0.075 0.000 2.032 235 K HA -0.236 4.084 4.320 0.000 0.000 0.209 235 K C 1.823 178.461 176.600 0.062 0.000 1.048 235 K CA 1.964 58.228 56.287 -0.040 0.000 0.927 235 K CB -0.346 32.130 32.500 -0.040 0.000 0.712 235 K HN 0.765 nan 8.250 nan 0.000 0.441 236 H N -1.642 117.551 119.070 0.206 0.000 2.423 236 H HA -0.025 4.531 4.556 0.000 0.000 0.297 236 H C 2.000 177.447 175.328 0.197 0.000 1.075 236 H CA 0.693 56.912 56.048 0.284 0.000 1.342 236 H CB 0.034 29.964 29.762 0.279 0.000 1.395 236 H HN 0.418 nan 8.280 nan 0.000 0.530 237 G N 0.434 109.342 108.800 0.179 0.000 2.448 237 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 237 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 237 G C 1.489 176.430 174.900 0.069 0.000 1.135 237 G CA 0.459 45.609 45.100 0.083 0.000 0.784 237 G HN 0.304 nan 8.290 nan 0.000 0.543 238 N N 0.839 119.574 118.700 0.058 0.000 2.207 238 N HA -0.020 4.720 4.740 0.000 0.000 0.182 238 N C 2.089 177.595 175.510 -0.008 0.000 1.020 238 N CA 0.992 54.056 53.050 0.023 0.000 0.858 238 N CB -0.181 38.312 38.487 0.011 0.000 0.991 238 N HN 0.461 nan 8.380 nan 0.000 0.427 239 E N -0.594 119.586 120.200 -0.033 0.000 2.170 239 E HA 0.013 4.363 4.350 0.000 0.000 0.191 239 E C 0.067 176.441 176.600 -0.376 0.000 0.981 239 E CA 0.687 56.955 56.400 -0.220 0.000 0.830 239 E CB 0.194 29.707 29.700 -0.311 0.000 0.775 239 E HN 0.448 nan 8.360 nan 0.000 0.470 240 H N -0.221 118.862 119.070 0.022 0.000 2.670 240 H HA 0.274 4.830 4.556 0.000 0.000 0.361 240 H C -0.685 174.634 175.328 -0.016 0.000 1.169 240 H CA -0.714 55.321 56.048 -0.022 0.000 1.198 240 H CB 1.288 31.021 29.762 -0.047 0.000 1.700 240 H HN -0.037 nan 8.280 nan 0.000 0.542 241 Q N 1.981 121.839 119.800 0.098 0.000 2.296 241 Q HA 0.394 4.734 4.340 0.000 0.000 0.257 241 Q C -1.117 174.892 176.000 0.015 0.000 0.942 241 Q CA -0.509 55.323 55.803 0.048 0.000 0.939 241 Q CB 0.418 29.181 28.738 0.042 0.000 1.198 241 Q HN 0.468 nan 8.270 nan 0.000 0.429 242 I N 4.233 124.790 120.570 -0.023 0.000 2.389 242 I HA 0.182 4.352 4.170 0.000 0.000 0.288 242 I C -0.008 176.001 176.117 -0.180 0.000 0.999 242 I CA -0.553 60.696 61.300 -0.086 0.000 1.129 242 I CB 1.728 39.669 38.000 -0.097 0.000 1.288 242 I HN 0.705 nan 8.210 nan 0.000 0.444 243 D N 4.070 124.277 120.400 -0.321 0.000 2.527 243 D HA 0.120 4.760 4.640 0.000 0.000 0.249 243 D C 0.301 176.211 176.300 -0.649 0.000 1.029 243 D CA 1.321 54.912 54.000 -0.681 0.000 0.951 243 D CB 0.552 40.562 40.800 -1.316 0.000 1.093 243 D HN 0.145 nan 8.370 nan 0.000 0.464 244 V N 0.875 120.486 119.914 -0.504 0.000 2.459 244 V HA 0.688 4.808 4.120 0.000 0.000 0.295 244 V C -0.351 175.579 176.094 -0.272 0.000 1.029 244 V CA -0.857 61.207 62.300 -0.393 0.000 0.874 244 V CB 1.607 33.220 31.823 -0.351 0.000 0.985 244 V HN 0.209 nan 8.190 nan 0.000 0.438 245 A N 5.560 128.190 122.820 -0.316 0.000 2.356 245 A HA 0.902 5.222 4.320 0.000 0.000 0.310 245 A C -1.119 176.255 177.584 -0.350 0.000 1.075 245 A CA -0.512 51.380 52.037 -0.242 0.000 0.746 245 A CB 1.067 19.886 19.000 -0.301 0.000 1.221 245 A HN 0.774 nan 8.150 nan 0.000 0.443 246 L N 1.980 122.994 121.223 -0.348 0.000 2.329 246 L HA 0.765 5.105 4.340 0.000 0.000 0.279 246 L C 0.583 177.198 176.870 -0.426 0.000 1.014 246 L CA -0.376 54.041 54.840 -0.705 0.000 0.814 246 L CB 2.295 43.592 42.059 -1.271 0.000 1.257 246 L HN 0.839 nan 8.230 nan 0.000 0.424 247 G N 0.583 109.198 108.800 -0.308 0.000 2.638 247 G HA2 0.407 4.367 3.960 0.000 0.000 0.302 247 G HA3 0.407 4.367 3.960 0.000 0.000 0.302 247 G C -1.113 174.071 174.900 0.474 0.000 1.365 247 G CA -0.397 44.791 45.100 0.145 0.000 0.987 247 G HN 0.402 nan 8.290 nan 0.000 0.495 248 S N 0.968 116.994 115.700 0.545 0.000 2.466 248 S HA 0.224 4.694 4.470 0.000 0.000 0.286 248 S C -0.659 174.155 174.600 0.356 0.000 1.221 248 S CA -0.035 58.432 58.200 0.446 0.000 1.091 248 S CB -0.196 63.157 63.200 0.254 0.000 0.956 248 S HN 0.463 nan 8.310 nan 0.000 0.501 249 Y N 2.663 123.117 120.300 0.257 0.000 2.528 249 Y HA 0.757 5.307 4.550 0.000 0.000 0.335 249 Y C 0.264 176.294 175.900 0.218 0.000 1.093 249 Y CA -0.369 57.830 58.100 0.165 0.000 1.134 249 Y CB 1.558 40.048 38.460 0.050 0.000 1.253 249 Y HN 0.699 nan 8.280 nan 0.000 0.478 250 G N 2.874 111.372 108.800 -0.502 0.000 2.355 250 G HA2 0.298 4.258 3.960 0.000 0.000 0.296 250 G HA3 0.298 4.258 3.960 0.000 0.000 0.296 250 G C -2.076 172.680 174.900 -0.240 0.000 1.507 250 G CA -1.095 43.858 45.100 -0.244 0.000 0.823 250 G HN 0.534 nan 8.290 nan 0.000 0.569 251 E N 1.075 121.238 120.200 -0.061 0.000 2.001 251 E HA 0.284 4.634 4.350 0.000 0.000 0.279 251 E C 0.188 176.721 176.600 -0.111 0.000 1.045 251 E CA -0.586 55.767 56.400 -0.077 0.000 0.833 251 E CB 0.023 29.687 29.700 -0.060 0.000 1.077 251 E HN 0.355 nan 8.360 nan 0.000 0.397 252 N N 5.781 124.443 118.700 -0.063 0.000 2.447 252 N HA 0.074 4.814 4.740 0.000 0.000 0.263 252 N C -2.209 173.167 175.510 -0.224 0.000 1.226 252 N CA -0.732 52.246 53.050 -0.119 0.000 0.906 252 N CB 0.435 38.934 38.487 0.020 0.000 1.060 252 N HN 0.367 nan 8.380 nan 0.000 0.468 253 P HA 0.051 nan 4.420 nan 0.000 0.270 253 P C 0.226 177.449 177.300 -0.129 0.000 1.223 253 P CA -0.286 62.656 63.100 -0.264 0.000 0.785 253 P CB 0.694 32.195 31.700 -0.331 0.000 0.923 254 R N 1.570 122.018 120.500 -0.087 0.000 2.504 254 R HA 0.178 4.518 4.340 0.000 0.000 0.291 254 R C 0.936 177.217 176.300 -0.031 0.000 0.974 254 R CA 1.308 57.382 56.100 -0.045 0.000 1.077 254 R CB -1.085 29.195 30.300 -0.033 0.000 0.926 254 R HN 0.853 nan 8.270 nan 0.000 0.407 255 G N 4.046 112.839 108.800 -0.011 0.000 2.147 255 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 255 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 255 G C -0.043 174.865 174.900 0.014 0.000 1.005 255 G CA 0.177 45.279 45.100 0.003 0.000 0.713 255 G HN 0.578 nan 8.290 nan 0.000 0.515 256 I N 0.297 120.877 120.570 0.016 0.000 2.582 256 I HA 0.452 4.622 4.170 0.000 0.000 0.292 256 I C -0.408 175.761 176.117 0.088 0.000 1.066 256 I CA -0.749 60.582 61.300 0.052 0.000 1.053 256 I CB 2.529 40.553 38.000 0.041 0.000 1.241 256 I HN 0.001 nan 8.210 nan 0.000 0.421 257 T N 3.710 118.347 114.554 0.137 0.000 2.977 257 T HA 0.257 4.607 4.350 0.000 0.000 0.346 257 T C -0.027 174.838 174.700 0.274 0.000 1.140 257 T CA -0.346 61.866 62.100 0.186 0.000 1.040 257 T CB 0.956 69.941 68.868 0.195 0.000 1.046 257 T HN 0.540 nan 8.240 nan 0.000 0.494 258 D N 1.097 121.602 120.400 0.174 0.000 2.415 258 D HA 0.160 4.800 4.640 0.000 0.000 0.269 258 D C 0.529 176.687 176.300 -0.238 0.000 1.099 258 D CA 0.406 54.432 54.000 0.044 0.000 0.865 258 D CB 0.846 41.719 40.800 0.123 0.000 1.359 258 D HN 0.237 nan 8.370 nan 0.000 0.506 262 S N 0.437 116.348 115.700 0.352 0.000 2.399 262 S HA 0.033 4.503 4.470 0.000 0.000 0.231 262 S C 2.309 176.956 174.600 0.078 0.000 1.022 262 S CA 0.999 59.307 58.200 0.180 0.000 0.983 262 S CB -0.963 62.345 63.200 0.180 0.000 0.803 262 S HN 1.279 nan 8.310 nan 0.000 0.480 263 A N 1.936 124.808 122.820 0.086 0.000 1.929 263 A HA 0.077 4.397 4.320 0.000 0.000 0.216 263 A C 1.165 178.742 177.584 -0.012 0.000 1.176 263 A CA 0.701 52.770 52.037 0.052 0.000 0.628 263 A CB -0.490 18.536 19.000 0.043 0.000 0.816 263 A HN 0.434 nan 8.150 nan 0.000 0.444 270 E N 0.771 120.834 120.200 -0.228 0.000 2.072 270 E HA 0.137 4.487 4.350 0.000 0.000 0.190 270 E C 2.569 179.219 176.600 0.084 0.000 0.982 270 E CA 1.298 57.796 56.400 0.164 0.000 0.803 270 E CB -0.045 29.851 29.700 0.328 0.000 0.755 270 E HN 0.374 nan 8.360 nan 0.000 0.453 271 A N 0.828 123.667 122.820 0.031 0.000 1.929 271 A HA -0.051 4.269 4.320 0.000 0.000 0.216 271 A C 2.053 179.631 177.584 -0.010 0.000 1.176 271 A CA 0.731 52.795 52.037 0.045 0.000 0.628 271 A CB -0.382 18.681 19.000 0.104 0.000 0.816 271 A HN 0.291 nan 8.150 nan 0.000 0.444 272 L N -1.105 120.047 121.223 -0.118 0.000 2.554 272 L HA 0.032 4.372 4.340 0.000 0.000 0.226 272 L C 0.124 176.933 176.870 -0.102 0.000 1.137 272 L CA 0.302 55.042 54.840 -0.167 0.000 0.863 272 L CB -0.680 41.142 42.059 -0.394 0.000 0.985 272 L HN 0.489 nan 8.230 nan 0.000 0.451 273 N N -0.216 118.458 118.700 -0.045 0.000 2.727 273 N HA -0.192 4.548 4.740 0.000 0.000 0.249 273 N C 0.225 175.732 175.510 -0.005 0.000 1.048 273 N CA 0.325 53.389 53.050 0.023 0.000 0.714 273 N CB -0.639 37.873 38.487 0.042 0.000 0.959 273 N HN 0.486 nan 8.380 nan 0.000 0.544 274 A N 0.109 122.877 122.820 -0.087 0.000 2.327 274 A HA 0.354 4.674 4.320 0.000 0.000 0.255 274 A C 1.267 178.861 177.584 0.018 0.000 1.099 274 A CA 0.135 52.096 52.037 -0.127 0.000 0.801 274 A CB 0.537 19.367 19.000 -0.283 0.000 1.062 274 A HN 0.184 nan 8.150 nan 0.000 0.496 275 K N -0.842 119.550 120.400 -0.014 0.000 2.370 275 K HA 0.258 4.578 4.320 0.000 0.000 0.194 275 K C -0.538 176.139 176.600 0.129 0.000 1.070 275 K CA 0.646 57.014 56.287 0.135 0.000 0.998 275 K CB 0.694 33.330 32.500 0.227 0.000 0.911 275 K HN 0.424 nan 8.250 nan 0.000 0.533 276 V N 1.914 121.802 119.914 -0.042 0.000 2.638 276 V HA 0.355 4.475 4.120 0.000 0.000 0.306 276 V C -0.577 175.356 176.094 -0.269 0.000 1.052 276 V CA -1.013 61.218 62.300 -0.114 0.000 0.885 276 V CB 2.374 34.089 31.823 -0.180 0.000 0.999 276 V HN -0.257 nan 8.190 nan 0.000 0.424 277 V N 5.979 125.739 119.914 -0.255 0.000 2.448 277 V HA 0.588 4.708 4.120 0.000 0.000 0.295 277 V C -0.423 175.490 176.094 -0.300 0.000 1.025 277 V CA -0.355 61.724 62.300 -0.367 0.000 0.859 277 V CB 1.747 33.266 31.823 -0.506 0.000 0.988 277 V HN 0.728 nan 8.190 nan 0.000 0.431 278 I N 7.144 127.495 120.570 -0.366 0.000 2.447 278 I HA 0.434 4.604 4.170 0.000 0.000 0.287 278 I C -2.517 173.396 176.117 -0.340 0.000 1.023 278 I CA -1.960 59.146 61.300 -0.323 0.000 1.083 278 I CB 2.897 40.637 38.000 -0.434 0.000 1.245 278 I HN 0.423 nan 8.210 nan 0.000 0.434 279 P HA 0.349 nan 4.420 nan 0.000 0.278 279 P C -1.147 176.233 177.300 0.133 0.000 1.238 279 P CA 0.050 63.091 63.100 -0.098 0.000 0.794 279 P CB 0.800 32.303 31.700 -0.329 0.000 0.955 280 F N -1.376 118.668 119.950 0.156 0.000 2.754 280 F HA 0.446 4.973 4.527 0.000 0.000 0.320 280 F C 0.918 177.057 175.800 0.564 0.000 1.156 280 F CA -1.214 56.930 58.000 0.240 0.000 0.950 280 F CB 1.398 40.188 39.000 -0.350 0.000 1.388 280 F HN 0.534 nan 8.300 nan 0.000 0.485 281 H N -0.319 118.964 119.070 0.354 0.000 4.515 281 H HA -0.247 4.309 4.556 0.000 0.000 0.114 281 H C 1.434 176.852 175.328 0.149 0.000 0.658 281 H CA 1.535 57.626 56.048 0.071 0.000 1.231 281 H CB -1.177 28.553 29.762 -0.053 0.000 0.647 281 H HN 0.829 nan 8.280 nan 0.000 0.590 282 H N 0.933 120.247 119.070 0.407 0.000 2.546 282 H HA -0.038 4.518 4.556 0.000 0.000 0.277 282 H C 1.594 177.077 175.328 0.259 0.000 1.004 282 H CA 1.176 57.406 56.048 0.302 0.000 1.231 282 H CB -0.139 29.836 29.762 0.356 0.000 1.382 282 H HN 0.739 nan 8.280 nan 0.000 0.580 283 D N 1.052 121.342 120.400 -0.183 0.000 2.194 283 D HA -0.107 4.533 4.640 0.000 0.000 0.204 283 D C 2.026 178.207 176.300 -0.198 0.000 0.964 283 D CA 0.205 54.060 54.000 -0.242 0.000 0.846 283 D CB -0.361 40.183 40.800 -0.427 0.000 0.962 283 D HN 0.421 nan 8.370 nan 0.000 0.490 284 I N -0.809 119.605 120.570 -0.260 0.000 2.480 284 I HA 0.061 4.231 4.170 0.000 0.000 0.251 284 I C 0.107 175.927 176.117 -0.494 0.000 1.124 284 I CA 0.429 61.404 61.300 -0.542 0.000 1.444 284 I CB 0.216 37.685 38.000 -0.885 0.000 1.098 284 I HN -0.065 nan 8.210 nan 0.000 0.428 285 W N 0.625 121.984 121.300 0.098 0.000 2.376 285 W HA 0.280 4.940 4.660 0.000 0.000 0.312 285 W C 1.806 178.433 176.519 0.179 0.000 1.060 285 W CA -0.311 57.123 57.345 0.147 0.000 1.221 285 W CB 1.275 30.843 29.460 0.180 0.000 1.281 285 W HN 0.008 nan 8.180 nan 0.000 0.456 286 S N 1.085 117.041 115.700 0.426 0.000 2.372 286 S HA -0.354 4.116 4.470 0.000 0.000 0.227 286 S C 1.486 176.219 174.600 0.221 0.000 1.044 286 S CA 2.029 60.385 58.200 0.260 0.000 1.050 286 S CB -0.454 62.871 63.200 0.208 0.000 0.901 286 S HN 0.684 nan 8.310 nan 0.000 0.447 287 N N 0.744 119.586 118.700 0.237 0.000 2.521 287 N HA 0.042 4.782 4.740 0.000 0.000 0.188 287 N C 0.530 176.004 175.510 -0.060 0.000 1.146 287 N CA 0.461 53.552 53.050 0.068 0.000 0.893 287 N CB -0.806 37.678 38.487 -0.005 0.000 0.975 287 N HN 0.563 nan 8.380 nan 0.000 0.451 288 F N 0.445 120.473 119.950 0.130 0.000 2.661 288 F HA 0.257 4.784 4.527 0.000 0.000 0.306 288 F C 0.954 176.805 175.800 0.084 0.000 1.094 288 F CA -0.761 57.297 58.000 0.096 0.000 1.254 288 F CB 0.124 39.208 39.000 0.141 0.000 1.040 288 F HN -0.002 nan 8.300 nan 0.000 0.562 289 Q N 2.367 122.302 119.800 0.224 0.000 2.339 289 Q HA 0.243 4.583 4.340 0.000 0.000 0.308 289 Q C -0.510 175.570 176.000 0.133 0.000 1.097 289 Q CA 0.142 56.052 55.803 0.180 0.000 1.007 289 Q CB 0.578 29.402 28.738 0.143 0.000 1.051 289 Q HN 0.353 nan 8.270 nan 0.000 0.381 290 A N 4.134 127.052 122.820 0.164 0.000 2.387 290 A HA 0.430 4.750 4.320 0.000 0.000 0.303 290 A C -1.262 176.468 177.584 0.243 0.000 1.145 290 A CA -0.743 51.356 52.037 0.104 0.000 0.801 290 A CB 1.698 20.576 19.000 -0.204 0.000 1.342 290 A HN 0.795 nan 8.150 nan 0.000 0.440 291 D N 0.456 121.009 120.400 0.256 0.000 2.427 291 D HA 0.414 5.054 4.640 0.000 0.000 0.226 291 D C -1.640 174.856 176.300 0.327 0.000 1.076 291 D CA -1.917 52.243 54.000 0.266 0.000 0.849 291 D CB 1.331 42.240 40.800 0.181 0.000 1.052 291 D HN 0.116 nan 8.370 nan 0.000 0.515 292 P HA -0.152 nan 4.420 nan 0.000 0.222 292 P C 1.074 178.376 177.300 0.003 0.000 1.147 292 P CA 0.682 63.821 63.100 0.065 0.000 0.790 292 P CB 0.515 32.263 31.700 0.081 0.000 0.780 293 Q N 0.324 120.170 119.800 0.076 0.000 2.226 293 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 293 Q C 2.097 178.131 176.000 0.058 0.000 0.975 293 Q CA 1.061 56.897 55.803 0.055 0.000 0.866 293 Q CB -0.527 28.254 28.738 0.071 0.000 0.915 293 Q HN 0.478 nan 8.270 nan 0.000 0.440 294 E N 0.431 120.682 120.200 0.086 0.000 2.130 294 E HA -0.194 4.156 4.350 0.000 0.000 0.196 294 E C 1.887 178.527 176.600 0.066 0.000 0.998 294 E CA 0.978 57.438 56.400 0.101 0.000 0.806 294 E CB -0.051 29.757 29.700 0.179 0.000 0.738 294 E HN 0.359 nan 8.360 nan 0.000 0.459 295 I N -0.004 120.555 120.570 -0.019 0.000 2.252 295 I HA -0.231 3.939 4.170 0.000 0.000 0.245 295 I C 2.611 178.780 176.117 0.087 0.000 1.102 295 I CA 0.925 62.206 61.300 -0.032 0.000 1.385 295 I CB -0.209 37.662 38.000 -0.214 0.000 1.064 295 I HN 0.024 nan 8.210 nan 0.000 0.414 296 R N 1.271 121.807 120.500 0.060 0.000 2.081 296 R HA -0.117 4.223 4.340 0.000 0.000 0.235 296 R C 2.056 178.479 176.300 0.205 0.000 1.131 296 R CA 1.726 57.896 56.100 0.117 0.000 0.960 296 R CB -0.894 29.422 30.300 0.027 0.000 0.856 296 R HN 0.155 nan 8.270 nan 0.000 0.436 297 V N 0.801 120.794 119.914 0.132 0.000 2.295 297 V HA -0.214 3.906 4.120 0.000 0.000 0.246 297 V C 2.391 178.566 176.094 0.134 0.000 1.049 297 V CA 1.918 64.287 62.300 0.114 0.000 1.024 297 V CB -0.500 31.370 31.823 0.078 0.000 0.648 297 V HN 0.308 nan 8.190 nan 0.000 0.447 298 L N -1.618 119.696 121.223 0.151 0.000 2.083 298 L HA -0.217 4.123 4.340 0.000 0.000 0.209 298 L C 2.300 179.304 176.870 0.223 0.000 1.083 298 L CA 2.044 56.978 54.840 0.156 0.000 0.752 298 L CB -0.462 41.689 42.059 0.153 0.000 0.899 298 L HN 0.544 nan 8.230 nan 0.000 0.433 299 W N 1.174 122.534 121.300 0.100 0.000 2.354 299 W HA -0.142 4.518 4.660 -0.000 0.000 0.315 299 W C 1.754 178.325 176.519 0.086 0.000 1.206 299 W CA 1.000 58.428 57.345 0.137 0.000 1.290 299 W CB 0.030 29.554 29.460 0.107 0.000 1.152 299 W HN -0.034 nan 8.180 nan 0.000 0.489 303 K N 1.701 121.723 120.400 -0.630 0.000 2.089 303 K HA -0.183 4.137 4.320 0.000 0.000 0.210 303 K C 0.989 177.270 176.600 -0.532 0.000 1.048 303 K CA 2.371 58.195 56.287 -0.772 0.000 0.926 303 K CB -0.148 31.591 32.500 -1.268 0.000 0.714 303 K HN 0.036 nan 8.250 nan 0.000 0.448 304 D N 0.497 120.656 120.400 -0.402 0.000 2.120 304 D HA -0.091 4.549 4.640 0.000 0.000 0.202 304 D C 2.172 178.324 176.300 -0.247 0.000 0.972 304 D CA 0.888 54.727 54.000 -0.269 0.000 0.837 304 D CB -0.176 40.503 40.800 -0.201 0.000 0.989 304 D HN 0.285 nan 8.370 nan 0.000 0.469 305 R N 0.172 120.516 120.500 -0.261 0.000 2.081 305 R HA -0.080 4.260 4.340 0.000 0.000 0.235 305 R C 1.768 177.917 176.300 -0.251 0.000 1.131 305 R CA 0.887 56.856 56.100 -0.218 0.000 0.960 305 R CB -0.045 30.139 30.300 -0.193 0.000 0.856 305 R HN 0.056 nan 8.270 nan 0.000 0.436 306 L N 1.025 122.006 121.223 -0.404 0.000 2.607 306 L HA 0.127 4.467 4.340 0.000 0.000 0.228 306 L C 0.070 176.719 176.870 -0.368 0.000 1.123 306 L CA 0.502 55.075 54.840 -0.445 0.000 0.890 306 L CB 0.354 41.966 42.059 -0.745 0.000 1.103 306 L HN 0.053 nan 8.230 nan 0.000 0.468 307 K N -0.888 119.323 120.400 -0.315 0.000 3.096 307 K HA -0.240 4.080 4.320 0.000 0.000 0.266 307 K C -0.854 175.713 176.600 -0.055 0.000 1.043 307 K CA 0.343 56.535 56.287 -0.157 0.000 0.758 307 K CB -2.344 30.112 32.500 -0.074 0.000 1.260 307 K HN 0.092 nan 8.250 nan 0.000 0.481 308 Y N 0.676 120.872 120.300 -0.173 0.000 2.721 308 Y HA 0.097 4.647 4.550 0.000 0.000 0.329 308 Y C 1.888 177.710 175.900 -0.130 0.000 1.211 308 Y CA 0.714 58.678 58.100 -0.226 0.000 1.512 308 Y CB 0.451 38.576 38.460 -0.558 0.000 1.249 308 Y HN 0.320 nan 8.280 nan 0.000 0.549 309 G N 3.971 112.888 108.800 0.195 0.000 3.371 309 G HA2 0.236 4.196 3.960 0.000 0.000 0.248 309 G HA3 0.236 4.196 3.960 0.000 0.000 0.248 309 G C -0.333 174.726 174.900 0.264 0.000 1.161 309 G CA -0.091 45.128 45.100 0.199 0.000 0.796 309 G HN 0.465 nan 8.290 nan 0.000 0.539 310 F N -1.658 118.437 119.950 0.241 0.000 2.620 310 F HA 0.838 5.365 4.527 0.000 0.000 0.320 310 F C -0.606 175.319 175.800 0.209 0.000 1.069 310 F CA -2.022 56.065 58.000 0.146 0.000 0.953 310 F CB 1.557 40.562 39.000 0.008 0.000 1.322 310 F HN -0.317 nan 8.300 nan 0.000 0.479 311 K N 2.183 122.694 120.400 0.185 0.000 2.259 311 K HA 0.510 4.830 4.320 0.000 0.000 0.252 311 K C -2.801 173.699 176.600 -0.167 0.000 0.936 311 K CA -2.026 54.112 56.287 -0.249 0.000 0.810 311 K CB 2.179 34.462 32.500 -0.361 0.000 1.143 311 K HN 0.391 nan 8.250 nan 0.000 0.427 312 P HA 0.135 nan 4.420 nan 0.000 0.274 312 P C -1.158 176.122 177.300 -0.035 0.000 1.237 312 P CA -0.189 62.800 63.100 -0.185 0.000 0.793 312 P CB 0.527 32.083 31.700 -0.240 0.000 0.977 313 F N 1.695 121.536 119.950 -0.182 0.000 2.585 313 F HA 0.459 4.986 4.527 0.000 0.000 0.319 313 F C -0.816 174.950 175.800 -0.057 0.000 1.165 313 F CA -0.927 57.004 58.000 -0.116 0.000 0.949 313 F CB 1.000 39.874 39.000 -0.211 0.000 1.218 313 F HN 0.072 nan 8.300 nan 0.000 0.453 314 I N 6.178 126.503 120.570 -0.407 0.000 2.301 314 I HA 0.135 4.305 4.170 0.000 0.000 0.292 314 I C -0.845 175.208 176.117 -0.106 0.000 1.046 314 I CA -0.315 60.898 61.300 -0.145 0.000 1.282 314 I CB 0.411 38.387 38.000 -0.039 0.000 1.409 314 I HN 0.529 nan 8.210 nan 0.000 0.484 315 W N 6.263 127.586 121.300 0.038 0.000 2.497 315 W HA 0.454 5.114 4.660 -0.000 0.000 0.359 315 W C -0.537 176.259 176.519 0.461 0.000 1.131 315 W CA -0.613 56.877 57.345 0.241 0.000 1.280 315 W CB 1.403 30.991 29.460 0.212 0.000 1.319 315 W HN 0.316 nan 8.180 nan 0.000 0.626 316 Q N 1.779 121.828 119.800 0.416 0.000 2.365 316 Q HA 0.362 4.702 4.340 0.000 0.000 0.269 316 Q C -0.715 175.148 176.000 -0.228 0.000 1.061 316 Q CA -1.093 54.799 55.803 0.148 0.000 0.816 316 Q CB 1.960 30.691 28.738 -0.011 0.000 1.325 316 Q HN 0.225 nan 8.270 nan 0.000 0.446 317 V N 1.208 120.804 119.914 -0.530 0.000 2.694 317 V HA 0.204 4.324 4.120 0.000 0.000 0.306 317 V C 1.452 177.308 176.094 -0.396 0.000 1.054 317 V CA 1.739 63.511 62.300 -0.880 0.000 1.161 317 V CB 0.211 31.423 31.823 -1.018 0.000 0.916 317 V HN 1.085 nan 8.190 nan 0.000 0.490 318 G N 3.326 111.856 108.800 -0.449 0.000 2.179 318 G HA2 -0.155 3.805 3.960 0.000 0.000 0.260 318 G HA3 -0.155 3.805 3.960 0.000 0.000 0.260 318 G C 0.516 175.576 174.900 0.267 0.000 0.977 318 G CA -0.020 44.928 45.100 -0.253 0.000 0.641 318 G HN 1.388 nan 8.290 nan 0.000 0.533 319 G N -0.480 108.304 108.800 -0.028 0.000 2.504 319 G HA2 0.561 4.521 3.960 0.000 0.000 0.288 319 G HA3 0.561 4.521 3.960 0.000 0.000 0.288 319 G C -0.226 174.800 174.900 0.212 0.000 1.182 319 G CA 0.105 45.132 45.100 -0.122 0.000 0.894 319 G HN 0.470 nan 8.290 nan 0.000 0.521 320 K N -0.303 120.308 120.400 0.350 0.000 2.164 320 K HA 0.578 4.898 4.320 0.000 0.000 0.258 320 K C -1.778 175.001 176.600 0.298 0.000 0.951 320 K CA -0.747 55.655 56.287 0.191 0.000 0.844 320 K CB 1.377 33.892 32.500 0.026 0.000 1.099 320 K HN 0.306 nan 8.250 nan 0.000 0.435 321 F N 1.615 121.476 119.950 -0.147 0.000 2.540 321 F HA 0.380 4.907 4.527 0.000 0.000 0.317 321 F C -1.100 174.446 175.800 -0.424 0.000 1.104 321 F CA -0.356 57.370 58.000 -0.458 0.000 0.913 321 F CB 2.258 40.635 39.000 -1.039 0.000 1.170 321 F HN 0.370 nan 8.300 nan 0.000 0.450 322 T N 5.936 119.966 114.554 -0.874 0.000 2.833 322 T HA 0.106 4.456 4.350 0.000 0.000 0.297 322 T C -1.041 173.146 174.700 -0.855 0.000 1.015 322 T CA -0.324 61.384 62.100 -0.654 0.000 0.963 322 T CB 0.505 69.101 68.868 -0.452 0.000 0.955 322 T HN 0.618 nan 8.240 nan 0.000 0.449 323 W N 7.043 127.807 121.300 -0.894 0.000 2.287 323 W HA 0.268 4.928 4.660 0.000 0.000 0.313 323 W C -2.347 173.834 176.519 -0.563 0.000 1.267 323 W CA -2.491 54.400 57.345 -0.757 0.000 1.201 323 W CB 1.502 30.332 29.460 -1.049 0.000 1.196 323 W HN 0.440 nan 8.180 nan 0.000 0.536 324 P HA -0.008 nan 4.420 nan 0.000 0.268 324 P C 1.348 178.136 177.300 -0.854 0.000 1.329 324 P CA 0.113 62.249 63.100 -1.606 0.000 0.899 324 P CB 0.420 30.935 31.700 -1.974 0.000 1.378 325 L N 0.734 121.552 121.223 -0.675 0.000 2.043 325 L HA -0.157 4.183 4.340 0.000 0.000 0.212 325 L C 1.254 177.830 176.870 -0.489 0.000 1.075 325 L CA 2.012 56.554 54.840 -0.497 0.000 0.752 325 L CB -1.145 40.669 42.059 -0.408 0.000 0.891 325 L HN -0.050 nan 8.230 nan 0.000 0.432 326 D N -1.646 118.319 120.400 -0.726 0.000 2.368 326 D HA -0.010 4.630 4.640 0.000 0.000 0.218 326 D C 1.819 177.847 176.300 -0.452 0.000 1.112 326 D CA 0.122 53.712 54.000 -0.683 0.000 0.834 326 D CB 0.019 40.143 40.800 -1.127 0.000 0.953 326 D HN 0.436 nan 8.370 nan 0.000 0.505 327 K N 0.309 120.523 120.400 -0.310 0.000 2.209 327 K HA -0.085 4.235 4.320 0.000 0.000 0.204 327 K C 0.295 176.831 176.600 -0.106 0.000 1.048 327 K CA 1.041 57.310 56.287 -0.030 0.000 0.940 327 K CB 0.191 32.705 32.500 0.024 0.000 0.729 327 K HN -0.144 nan 8.250 nan 0.000 0.451 328 D N 0.399 120.688 120.400 -0.184 0.000 2.402 328 D HA 0.052 4.692 4.640 0.000 0.000 0.216 328 D C 0.393 176.500 176.300 -0.322 0.000 1.128 328 D CA -0.013 53.807 54.000 -0.299 0.000 0.833 328 D CB 0.383 41.068 40.800 -0.192 0.000 0.971 328 D HN 0.213 nan 8.370 nan 0.000 0.503 329 N N 0.081 118.729 118.700 -0.086 0.000 2.409 329 N HA -0.046 4.694 4.740 0.000 0.000 0.179 329 N C 0.689 176.302 175.510 0.173 0.000 1.032 329 N CA 0.164 53.282 53.050 0.114 0.000 0.898 329 N CB 0.065 38.752 38.487 0.334 0.000 0.971 329 N HN 0.070 nan 8.380 nan 0.000 0.441 330 F N -0.659 119.394 119.950 0.171 0.000 2.571 330 F HA -0.336 4.191 4.527 0.000 0.000 0.671 330 F C 0.194 175.821 175.800 -0.289 0.000 0.488 330 F CA 1.434 59.412 58.000 -0.037 0.000 0.731 330 F CB -0.848 38.118 39.000 -0.056 0.000 1.619 330 F HN 0.040 nan 8.300 nan 0.000 0.262 331 E N -1.358 118.786 120.200 -0.093 0.000 2.275 331 E HA 0.391 4.741 4.350 0.000 0.000 0.270 331 E C -1.342 175.157 176.600 -0.168 0.000 0.882 331 E CA -0.905 55.346 56.400 -0.249 0.000 0.758 331 E CB 2.172 31.859 29.700 -0.023 0.000 1.195 331 E HN 0.173 nan 8.360 nan 0.000 0.419 332 Y N 3.079 123.182 120.300 -0.328 0.000 2.304 332 Y HA 0.215 4.765 4.550 0.000 0.000 0.327 332 Y C -0.686 175.285 175.900 0.118 0.000 1.209 332 Y CA 0.107 58.256 58.100 0.082 0.000 1.299 332 Y CB 0.712 39.393 38.460 0.368 0.000 1.249 332 Y HN 0.490 nan 8.280 nan 0.000 0.519 333 H N 5.434 124.034 119.070 -0.784 0.000 2.771 333 H HA 0.236 4.793 4.556 0.000 0.000 0.361 333 H C -1.381 173.377 175.328 -0.951 0.000 1.108 333 H CA -0.760 54.906 56.048 -0.637 0.000 1.201 333 H CB 0.833 30.468 29.762 -0.211 0.000 1.681 333 H HN 0.760 nan 8.280 nan 0.000 0.534 334 Y N 3.263 123.262 120.300 -0.501 0.000 2.578 334 Y HA 0.048 4.598 4.550 0.000 0.000 0.339 334 Y C -1.523 174.454 175.900 0.129 0.000 1.231 334 Y CA -1.083 56.990 58.100 -0.045 0.000 1.461 334 Y CB -0.315 38.179 38.460 0.056 0.000 1.323 334 Y HN 0.497 nan 8.280 nan 0.000 0.590 335 P HA 0.015 nan 4.420 nan 0.000 0.263 335 P C 0.103 177.542 177.300 0.232 0.000 1.175 335 P CA 0.412 63.669 63.100 0.261 0.000 0.761 335 P CB 0.593 32.460 31.700 0.277 0.000 0.794 336 R N 2.169 122.784 120.500 0.192 0.000 2.254 336 R HA 0.269 4.609 4.340 0.000 0.000 0.193 336 R C 1.020 177.416 176.300 0.161 0.000 0.929 336 R CA 0.571 56.774 56.100 0.172 0.000 1.038 336 R CB 0.022 30.401 30.300 0.132 0.000 1.009 336 R HN 0.810 nan 8.270 nan 0.000 0.512 337 G N 1.080 109.971 108.800 0.152 0.000 2.795 337 G HA2 -0.239 3.721 3.960 0.000 0.000 0.664 337 G HA3 -0.239 3.721 3.960 0.000 0.000 0.664 337 G C -0.253 174.791 174.900 0.240 0.000 1.381 337 G CA -0.447 44.740 45.100 0.145 0.000 0.853 337 G HN 0.140 nan 8.290 nan 0.000 0.545 338 F N 0.000 119.968 119.950 0.030 0.000 2.286 338 F HA 0.000 4.527 4.527 0.000 0.000 0.279 338 F CA 0.000 58.013 58.000 0.021 0.000 1.383 338 F CB 0.000 39.008 39.000 0.014 0.000 1.145 338 F HN 0.000 nan 8.300 nan 0.000 0.574