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 1wau_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKNWKTSAES ILTTGPVVPV IVVKKLEHAV PMAKALVAGG VRVLNVTLRT DATA SEQUENCE ECAVDAIRAI AKEVPEAIVG AGTVLNPQQL AEVTEAGAQF AISPGLTEPL DATA SEQUENCE LKAATEGTIP LIPGISTVSE LMLGMDYGLK EFKFFPAEAN GGVKALQAIA DATA SEQUENCE GPFSQVRFCP TGGISPANYR DYLALKSVLC IGGSWLVPAD ALEAGDYDRI DATA SEQUENCE TKLAREAVEG AKL 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 0.000 176.082 176.300 -0.363 0.000 1.140 1 M CA 0.000 55.214 55.300 -0.143 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 K N 2.276 122.450 120.400 -0.376 0.000 1.399 2 K HA -0.166 4.153 4.320 -0.002 0.000 0.733 2 K C -0.369 176.047 176.600 -0.307 0.000 1.997 2 K CA 1.961 57.956 56.287 -0.486 0.000 1.105 2 K CB -0.788 31.107 32.500 -1.008 0.000 2.031 2 K HN 0.785 nan 8.250 nan 0.000 0.456 3 N N 0.429 118.952 118.700 -0.295 0.000 2.466 3 N HA 0.085 4.824 4.740 -0.002 0.000 0.251 3 N C -0.652 174.948 175.510 0.149 0.000 1.164 3 N CA -0.305 52.709 53.050 -0.060 0.000 0.888 3 N CB 0.059 38.536 38.487 -0.016 0.000 1.177 3 N HN 0.160 nan 8.380 nan 0.000 0.498 4 W N 1.573 122.869 121.300 -0.005 0.000 2.338 4 W HA 0.314 4.973 4.660 -0.002 0.000 0.307 4 W C 1.170 177.686 176.519 -0.004 0.000 1.167 4 W CA -1.301 56.040 57.345 -0.006 0.000 1.208 4 W CB 1.269 30.722 29.460 -0.012 0.000 1.228 4 W HN 0.023 nan 8.180 nan 0.000 0.499 5 K N 1.018 121.539 120.400 0.203 0.000 2.103 5 K HA -0.138 4.181 4.320 -0.002 0.000 0.207 5 K C 1.134 177.787 176.600 0.089 0.000 1.048 5 K CA 1.503 57.854 56.287 0.106 0.000 0.930 5 K CB -0.060 32.476 32.500 0.059 0.000 0.716 5 K HN 0.498 nan 8.250 nan 0.000 0.444 6 T N -2.880 111.725 114.554 0.084 0.000 2.906 6 T HA 0.489 4.838 4.350 -0.002 0.000 0.295 6 T C -0.341 174.414 174.700 0.091 0.000 1.075 6 T CA -0.962 61.174 62.100 0.061 0.000 1.005 6 T CB 1.801 70.677 68.868 0.015 0.000 1.136 6 T HN 0.032 nan 8.240 nan 0.000 0.498 7 S N 1.216 116.968 115.700 0.087 0.000 2.586 7 S HA 0.595 5.064 4.470 -0.002 0.000 0.274 7 S C 1.792 176.413 174.600 0.035 0.000 1.281 7 S CA -0.413 57.873 58.200 0.143 0.000 1.035 7 S CB 0.932 64.200 63.200 0.114 0.000 0.962 7 S HN 1.299 nan 8.310 nan 0.000 0.512 8 A N 1.679 124.530 122.820 0.051 0.000 1.927 8 A HA -0.197 4.122 4.320 -0.002 0.000 0.220 8 A C 2.070 179.605 177.584 -0.081 0.000 1.185 8 A CA 2.043 54.027 52.037 -0.089 0.000 0.639 8 A CB -1.282 17.682 19.000 -0.059 0.000 0.820 8 A HN 1.028 nan 8.150 nan 0.000 0.451 9 E N 0.140 120.329 120.200 -0.019 0.000 2.065 9 E HA -0.255 4.094 4.350 -0.002 0.000 0.201 9 E C 2.280 178.850 176.600 -0.050 0.000 1.016 9 E CA 2.113 58.497 56.400 -0.026 0.000 0.818 9 E CB -0.163 29.539 29.700 0.004 0.000 0.749 9 E HN 0.802 nan 8.360 nan 0.000 0.453 10 S N 0.154 115.827 115.700 -0.046 0.000 2.402 10 S HA -0.135 4.334 4.470 -0.002 0.000 0.229 10 S C 2.021 176.560 174.600 -0.101 0.000 1.021 10 S CA 0.905 59.072 58.200 -0.054 0.000 0.974 10 S CB -0.290 62.890 63.200 -0.034 0.000 0.800 10 S HN 0.228 nan 8.310 nan 0.000 0.484 11 I N 1.946 122.415 120.570 -0.168 0.000 2.226 11 I HA -0.054 4.115 4.170 -0.002 0.000 0.245 11 I C 2.393 178.362 176.117 -0.246 0.000 1.100 11 I CA 1.199 62.325 61.300 -0.291 0.000 1.374 11 I CB -1.235 36.451 38.000 -0.523 0.000 1.057 11 I HN 0.371 nan 8.210 nan 0.000 0.413 12 L N 0.263 121.376 121.223 -0.183 0.000 2.341 12 L HA -0.072 4.267 4.340 -0.002 0.000 0.214 12 L C 2.013 178.841 176.870 -0.070 0.000 1.115 12 L CA 1.268 56.030 54.840 -0.129 0.000 0.820 12 L CB -0.564 41.440 42.059 -0.091 0.000 0.944 12 L HN 0.357 nan 8.230 nan 0.000 0.452 13 T N -6.039 108.479 114.554 -0.060 0.000 3.144 13 T HA 0.024 4.373 4.350 -0.002 0.000 0.249 13 T C 1.486 176.168 174.700 -0.031 0.000 1.089 13 T CA 0.183 62.265 62.100 -0.029 0.000 0.989 13 T CB -0.006 68.852 68.868 -0.016 0.000 0.992 13 T HN 0.048 nan 8.240 nan 0.000 0.540 14 T N 1.252 115.774 114.554 -0.053 0.000 2.777 14 T HA 0.334 4.683 4.350 -0.002 0.000 0.266 14 T C 1.122 175.808 174.700 -0.024 0.000 1.040 14 T CA 1.059 63.133 62.100 -0.043 0.000 1.141 14 T CB -0.291 68.540 68.868 -0.062 0.000 0.868 14 T HN 0.719 nan 8.240 nan 0.000 0.444 15 G N 0.234 109.021 108.800 -0.022 0.000 2.721 15 G HA2 0.484 4.443 3.960 -0.002 0.000 0.296 15 G HA3 0.484 4.443 3.960 -0.002 0.000 0.296 15 G C -2.330 172.582 174.900 0.019 0.000 1.383 15 G CA -0.859 44.242 45.100 0.003 0.000 0.788 15 G HN -0.185 nan 8.290 nan 0.000 0.500 16 P HA 0.089 nan 4.420 nan 0.000 0.225 16 P C 0.258 177.628 177.300 0.116 0.000 1.156 16 P CA 0.666 63.822 63.100 0.092 0.000 0.787 16 P CB 0.397 32.172 31.700 0.125 0.000 0.802 17 V N 0.023 119.979 119.914 0.071 0.000 2.709 17 V HA 0.334 4.453 4.120 -0.002 0.000 0.308 17 V C -0.274 175.799 176.094 -0.036 0.000 1.062 17 V CA -0.898 61.419 62.300 0.028 0.000 0.901 17 V CB 2.880 34.688 31.823 -0.025 0.000 1.003 17 V HN -0.343 nan 8.190 nan 0.000 0.425 18 V N 6.109 125.991 119.914 -0.053 0.000 2.407 18 V HA 0.437 4.556 4.120 -0.002 0.000 0.291 18 V C -2.270 173.767 176.094 -0.095 0.000 1.018 18 V CA -1.734 60.531 62.300 -0.058 0.000 0.842 18 V CB 2.326 34.129 31.823 -0.035 0.000 0.996 18 V HN 0.757 nan 8.190 nan 0.000 0.426 19 P HA 0.178 nan 4.420 nan 0.000 0.275 19 P C -0.671 176.578 177.300 -0.084 0.000 1.227 19 P CA -0.035 62.970 63.100 -0.159 0.000 0.781 19 P CB 1.488 33.101 31.700 -0.144 0.000 0.906 20 V N 5.552 125.416 119.914 -0.084 0.000 2.294 20 V HA 0.267 4.386 4.120 -0.002 0.000 0.272 20 V C 0.585 176.658 176.094 -0.035 0.000 1.027 20 V CA -0.348 61.929 62.300 -0.038 0.000 0.823 20 V CB 0.268 32.086 31.823 -0.009 0.000 1.030 20 V HN 0.380 nan 8.190 nan 0.000 0.457 21 I N 5.072 125.622 120.570 -0.032 0.000 2.359 21 I HA 0.467 4.636 4.170 -0.002 0.000 0.294 21 I C -0.376 175.730 176.117 -0.018 0.000 0.987 21 I CA -0.691 60.594 61.300 -0.026 0.000 1.225 21 I CB 1.983 39.968 38.000 -0.025 0.000 1.366 21 I HN 0.226 nan 8.210 nan 0.000 0.466 22 V N 7.191 127.102 119.914 -0.006 0.000 2.325 22 V HA 0.272 4.391 4.120 -0.002 0.000 0.280 22 V C -0.291 175.812 176.094 0.014 0.000 1.016 22 V CA -0.695 61.605 62.300 0.000 0.000 0.818 22 V CB 1.723 33.550 31.823 0.006 0.000 1.019 22 V HN 0.488 nan 8.190 nan 0.000 0.434 23 V N 6.170 126.094 119.914 0.016 0.000 2.370 23 V HA 0.424 4.543 4.120 -0.002 0.000 0.283 23 V C 0.859 176.978 176.094 0.041 0.000 1.023 23 V CA -0.037 62.289 62.300 0.044 0.000 0.857 23 V CB 1.540 33.391 31.823 0.047 0.000 0.985 23 V HN 0.862 nan 8.190 nan 0.000 0.443 24 K N 4.018 124.458 120.400 0.066 0.000 2.128 24 K HA 0.248 4.567 4.320 -0.002 0.000 0.202 24 K C 0.280 176.898 176.600 0.030 0.000 1.050 24 K CA 0.465 56.779 56.287 0.046 0.000 0.966 24 K CB 0.260 32.791 32.500 0.051 0.000 0.759 24 K HN 0.434 nan 8.250 nan 0.000 0.454 25 K N 1.923 122.353 120.400 0.049 0.000 2.235 25 K HA 0.087 4.406 4.320 -0.002 0.000 0.266 25 K C 0.688 177.217 176.600 -0.119 0.000 0.980 25 K CA -0.188 56.048 56.287 -0.085 0.000 0.849 25 K CB 1.962 34.315 32.500 -0.246 0.000 1.098 25 K HN -0.079 nan 8.250 nan 0.000 0.445 26 L N 3.267 124.429 121.223 -0.102 0.000 2.043 26 L HA -0.214 4.125 4.340 -0.002 0.000 0.212 26 L C 1.445 178.263 176.870 -0.087 0.000 1.075 26 L CA 2.094 56.890 54.840 -0.074 0.000 0.752 26 L CB -0.254 41.767 42.059 -0.062 0.000 0.891 26 L HN 0.606 nan 8.230 nan 0.000 0.432 27 E N -1.238 118.861 120.200 -0.168 0.000 2.338 27 E HA -0.145 4.204 4.350 -0.002 0.000 0.197 27 E C 1.929 178.516 176.600 -0.022 0.000 1.007 27 E CA 1.051 57.373 56.400 -0.128 0.000 0.849 27 E CB -0.233 29.377 29.700 -0.150 0.000 0.774 27 E HN 0.714 nan 8.360 nan 0.000 0.506 28 H N -1.392 117.716 119.070 0.063 0.000 2.512 28 H HA 0.210 4.765 4.556 -0.002 0.000 0.279 28 H C 1.894 177.257 175.328 0.059 0.000 0.999 28 H CA 0.292 56.416 56.048 0.127 0.000 1.283 28 H CB 0.314 30.167 29.762 0.152 0.000 1.421 28 H HN 0.186 nan 8.280 nan 0.000 0.554 29 A N 0.909 123.797 122.820 0.113 0.000 1.859 29 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 29 A C 2.493 180.074 177.584 -0.005 0.000 1.198 29 A CA 1.977 54.042 52.037 0.046 0.000 0.629 29 A CB -0.973 18.031 19.000 0.006 0.000 0.830 29 A HN 0.195 nan 8.150 nan 0.000 0.446 30 V N 0.680 120.572 119.914 -0.037 0.000 2.237 30 V HA -0.170 3.949 4.120 -0.002 0.000 0.245 30 V C -0.095 175.911 176.094 -0.147 0.000 1.046 30 V CA 2.469 64.723 62.300 -0.076 0.000 1.007 30 V CB -1.875 29.907 31.823 -0.070 0.000 0.638 30 V HN 0.396 nan 8.190 nan 0.000 0.445 31 P HA -0.212 nan 4.420 nan 0.000 0.216 31 P C 1.941 178.929 177.300 -0.519 0.000 1.150 31 P CA 1.723 64.496 63.100 -0.545 0.000 0.837 31 P CB -0.217 30.840 31.700 -1.072 0.000 0.786 32 M N -0.270 119.169 119.600 -0.268 0.000 2.065 32 M HA -0.220 4.259 4.480 -0.002 0.000 0.259 32 M C 1.979 178.268 176.300 -0.019 0.000 1.069 32 M CA 2.535 57.846 55.300 0.019 0.000 1.110 32 M CB -0.769 31.902 32.600 0.118 0.000 1.328 32 M HN -0.081 nan 8.290 nan 0.000 0.405 33 A N 1.063 123.857 122.820 -0.043 0.000 1.903 33 A HA -0.254 4.065 4.320 -0.002 0.000 0.219 33 A C 2.025 179.578 177.584 -0.050 0.000 1.191 33 A CA 2.445 54.458 52.037 -0.040 0.000 0.638 33 A CB -0.801 18.173 19.000 -0.043 0.000 0.823 33 A HN 0.716 nan 8.150 nan 0.000 0.451 34 K N -0.341 120.008 120.400 -0.085 0.000 2.148 34 K HA 0.057 4.376 4.320 -0.002 0.000 0.204 34 K C 2.272 178.840 176.600 -0.053 0.000 1.050 34 K CA 0.963 57.205 56.287 -0.075 0.000 0.942 34 K CB -0.321 32.117 32.500 -0.104 0.000 0.724 34 K HN 0.438 nan 8.250 nan 0.000 0.446 35 A N 2.034 124.823 122.820 -0.052 0.000 1.855 35 A HA -0.109 4.210 4.320 -0.002 0.000 0.215 35 A C 2.200 179.789 177.584 0.008 0.000 1.191 35 A CA 1.007 53.048 52.037 0.006 0.000 0.613 35 A CB -0.749 18.303 19.000 0.087 0.000 0.829 35 A HN 0.134 nan 8.150 nan 0.000 0.442 36 L N -0.478 120.745 121.223 -0.000 0.000 1.976 36 L HA -0.293 4.046 4.340 -0.002 0.000 0.223 36 L C 2.617 179.477 176.870 -0.016 0.000 1.081 36 L CA 2.027 56.858 54.840 -0.015 0.000 0.784 36 L CB -0.695 41.350 42.059 -0.022 0.000 0.896 36 L HN 0.284 nan 8.230 nan 0.000 0.438 37 V N -0.260 119.643 119.914 -0.017 0.000 2.231 37 V HA -0.382 3.737 4.120 -0.002 0.000 0.248 37 V C 2.688 178.777 176.094 -0.009 0.000 1.054 37 V CA 2.010 64.301 62.300 -0.014 0.000 1.015 37 V CB -1.109 30.703 31.823 -0.018 0.000 0.638 37 V HN 0.586 nan 8.190 nan 0.000 0.444 38 A N 0.332 123.146 122.820 -0.009 0.000 1.997 38 A HA -0.167 4.152 4.320 -0.002 0.000 0.221 38 A C 2.089 179.675 177.584 0.004 0.000 1.172 38 A CA 1.994 54.029 52.037 -0.003 0.000 0.645 38 A CB -0.995 18.004 19.000 -0.001 0.000 0.813 38 A HN 0.652 nan 8.150 nan 0.000 0.454 39 G N -2.252 106.550 108.800 0.004 0.000 3.383 39 G HA2 0.406 4.365 3.960 -0.002 0.000 0.251 39 G HA3 0.406 4.365 3.960 -0.002 0.000 0.251 39 G C 1.081 175.984 174.900 0.006 0.000 1.203 39 G CA 0.434 45.539 45.100 0.008 0.000 0.852 39 G HN 1.609 nan 8.290 nan 0.000 0.531 40 G N -1.243 107.559 108.800 0.004 0.000 2.162 40 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.260 40 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.260 40 G C 0.135 175.034 174.900 -0.001 0.000 0.976 40 G CA 0.268 45.371 45.100 0.005 0.000 0.655 40 G HN 0.758 nan 8.290 nan 0.000 0.533 41 V N 0.830 120.737 119.914 -0.011 0.000 2.347 41 V HA 0.516 4.635 4.120 -0.002 0.000 0.280 41 V C 1.181 177.264 176.094 -0.018 0.000 1.021 41 V CA -0.479 61.808 62.300 -0.021 0.000 0.847 41 V CB 1.420 33.217 31.823 -0.043 0.000 0.990 41 V HN 0.363 nan 8.190 nan 0.000 0.444 42 R N 2.659 123.151 120.500 -0.015 0.000 2.316 42 R HA 0.241 4.580 4.340 -0.002 0.000 0.201 42 R C -0.137 176.167 176.300 0.006 0.000 0.888 42 R CA 0.197 56.293 56.100 -0.007 0.000 1.041 42 R CB 0.928 31.224 30.300 -0.008 0.000 1.115 42 R HN 0.508 nan 8.270 nan 0.000 0.559 43 V N 3.810 123.722 119.914 -0.004 0.000 2.334 43 V HA 0.258 4.377 4.120 -0.002 0.000 0.267 43 V C 0.010 176.146 176.094 0.070 0.000 1.040 43 V CA -0.236 62.078 62.300 0.023 0.000 0.866 43 V CB 1.025 32.797 31.823 -0.085 0.000 1.019 43 V HN 0.118 nan 8.190 nan 0.000 0.468 44 L N 4.727 126.027 121.223 0.128 0.000 2.275 44 L HA 0.534 4.873 4.340 -0.002 0.000 0.288 44 L C 0.233 177.187 176.870 0.139 0.000 1.046 44 L CA -0.265 54.624 54.840 0.082 0.000 0.805 44 L CB 1.264 43.337 42.059 0.025 0.000 1.193 44 L HN 0.559 nan 8.230 nan 0.000 0.426 45 N N 3.415 122.165 118.700 0.084 0.000 2.626 45 N HA 0.211 4.950 4.740 -0.002 0.000 0.242 45 N C -1.144 174.341 175.510 -0.041 0.000 1.005 45 N CA -0.396 52.681 53.050 0.045 0.000 0.905 45 N CB 1.484 40.048 38.487 0.129 0.000 1.128 45 N HN 0.235 nan 8.380 nan 0.000 0.512 46 V N 3.264 123.121 119.914 -0.095 0.000 2.427 46 V HA 0.201 4.320 4.120 -0.002 0.000 0.268 46 V C 0.933 176.972 176.094 -0.092 0.000 1.046 46 V CA -0.560 61.690 62.300 -0.083 0.000 0.970 46 V CB 0.291 32.058 31.823 -0.092 0.000 1.001 46 V HN 0.717 nan 8.190 nan 0.000 0.476 47 T N 3.523 118.037 114.554 -0.067 0.000 2.884 47 T HA 0.421 4.770 4.350 -0.002 0.000 0.298 47 T C 0.166 174.827 174.700 -0.065 0.000 0.998 47 T CA -0.647 61.411 62.100 -0.069 0.000 1.124 47 T CB 0.719 69.554 68.868 -0.055 0.000 0.931 47 T HN 0.389 nan 8.240 nan 0.000 0.531 48 L N 3.216 124.396 121.223 -0.072 0.000 2.533 48 L HA 0.248 4.587 4.340 -0.002 0.000 0.239 48 L C 1.510 178.352 176.870 -0.046 0.000 1.376 48 L CA -0.059 54.744 54.840 -0.062 0.000 1.240 48 L CB -0.518 41.501 42.059 -0.068 0.000 1.487 48 L HN 0.740 nan 8.230 nan 0.000 0.419 49 R N -0.712 119.766 120.500 -0.037 0.000 2.509 49 R HA 0.122 4.461 4.340 -0.002 0.000 0.297 49 R C 0.161 176.451 176.300 -0.017 0.000 0.951 49 R CA 0.038 56.124 56.100 -0.024 0.000 1.103 49 R CB 0.943 31.232 30.300 -0.018 0.000 1.283 49 R HN 0.346 nan 8.270 nan 0.000 0.534 50 T N -2.405 112.137 114.554 -0.020 0.000 2.861 50 T HA 0.235 4.584 4.350 -0.002 0.000 0.287 50 T C 0.549 175.238 174.700 -0.019 0.000 1.003 50 T CA -0.893 61.199 62.100 -0.014 0.000 0.977 50 T CB 2.256 71.120 68.868 -0.007 0.000 0.996 50 T HN -0.087 nan 8.240 nan 0.000 0.448 51 E N 0.605 120.796 120.200 -0.016 0.000 2.469 51 E HA -0.269 4.080 4.350 -0.002 0.000 0.232 51 E C 1.451 178.037 176.600 -0.022 0.000 1.143 51 E CA 2.202 58.592 56.400 -0.018 0.000 0.906 51 E CB -0.732 28.960 29.700 -0.014 0.000 0.762 51 E HN 0.931 nan 8.360 nan 0.000 0.461 52 C N -3.922 115.364 119.300 -0.024 0.000 3.463 52 C HA 0.813 5.272 4.460 -0.002 0.000 0.283 52 C C 1.911 176.882 174.990 -0.032 0.000 2.452 52 C CA -0.627 58.374 59.018 -0.029 0.000 1.624 52 C CB -0.317 27.406 27.740 -0.028 0.000 3.368 52 C HN 0.339 nan 8.230 nan 0.000 0.407 53 A N 2.178 124.978 122.820 -0.034 0.000 1.870 53 A HA -0.152 4.167 4.320 -0.002 0.000 0.219 53 A C 2.168 179.720 177.584 -0.053 0.000 1.224 53 A CA 3.294 55.305 52.037 -0.044 0.000 0.650 53 A CB -1.130 17.840 19.000 -0.050 0.000 0.836 53 A HN 1.010 nan 8.150 nan 0.000 0.454 54 V N 0.559 120.440 119.914 -0.055 0.000 2.282 54 V HA -0.318 3.801 4.120 -0.002 0.000 0.249 54 V C 2.197 178.259 176.094 -0.054 0.000 1.057 54 V CA 2.405 64.669 62.300 -0.060 0.000 1.032 54 V CB -1.189 30.601 31.823 -0.055 0.000 0.645 54 V HN 0.525 nan 8.190 nan 0.000 0.447 55 D N 0.556 120.929 120.400 -0.045 0.000 2.133 55 D HA -0.175 4.464 4.640 -0.002 0.000 0.195 55 D C 2.215 178.490 176.300 -0.043 0.000 0.997 55 D CA 1.881 55.856 54.000 -0.041 0.000 0.840 55 D CB -0.429 40.349 40.800 -0.037 0.000 0.947 55 D HN 0.490 nan 8.370 nan 0.000 0.452 56 A N 0.637 123.431 122.820 -0.042 0.000 1.855 56 A HA -0.139 4.180 4.320 -0.002 0.000 0.215 56 A C 2.407 179.960 177.584 -0.052 0.000 1.191 56 A CA 1.053 53.066 52.037 -0.040 0.000 0.613 56 A CB -0.869 18.113 19.000 -0.030 0.000 0.829 56 A HN 0.182 nan 8.150 nan 0.000 0.442 57 I N -0.665 119.864 120.570 -0.068 0.000 2.113 57 I HA -0.376 3.793 4.170 -0.002 0.000 0.242 57 I C 2.713 178.785 176.117 -0.075 0.000 1.057 57 I CA 2.198 63.445 61.300 -0.089 0.000 1.314 57 I CB -0.347 37.584 38.000 -0.115 0.000 1.022 57 I HN 0.394 nan 8.210 nan 0.000 0.408 58 R N 0.744 121.205 120.500 -0.065 0.000 2.094 58 R HA -0.235 4.104 4.340 -0.002 0.000 0.239 58 R C 2.344 178.615 176.300 -0.048 0.000 1.137 58 R CA 1.978 58.045 56.100 -0.055 0.000 0.943 58 R CB -0.359 29.912 30.300 -0.048 0.000 0.850 58 R HN 0.422 nan 8.270 nan 0.000 0.433 59 A N 0.725 123.518 122.820 -0.045 0.000 1.930 59 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 59 A C 2.168 179.727 177.584 -0.042 0.000 1.175 59 A CA 1.241 53.253 52.037 -0.041 0.000 0.627 59 A CB -0.438 18.538 19.000 -0.039 0.000 0.815 59 A HN 0.377 nan 8.150 nan 0.000 0.443 60 I N -0.151 120.392 120.570 -0.046 0.000 2.226 60 I HA -0.296 3.874 4.170 -0.002 0.000 0.245 60 I C 2.977 179.068 176.117 -0.043 0.000 1.100 60 I CA 1.019 62.292 61.300 -0.045 0.000 1.374 60 I CB -0.442 37.530 38.000 -0.046 0.000 1.057 60 I HN 0.367 nan 8.210 nan 0.000 0.413 61 A N 0.817 123.608 122.820 -0.048 0.000 1.917 61 A HA -0.294 4.025 4.320 -0.002 0.000 0.219 61 A C 2.300 179.863 177.584 -0.035 0.000 1.182 61 A CA 2.262 54.273 52.037 -0.044 0.000 0.633 61 A CB -0.454 18.515 19.000 -0.053 0.000 0.819 61 A HN 0.300 nan 8.150 nan 0.000 0.448 62 K N -0.780 119.598 120.400 -0.036 0.000 2.243 62 K HA 0.025 4.344 4.320 -0.002 0.000 0.201 62 K C 1.596 178.179 176.600 -0.029 0.000 1.051 62 K CA 1.466 57.734 56.287 -0.031 0.000 0.970 62 K CB 0.046 32.527 32.500 -0.031 0.000 0.755 62 K HN 0.606 nan 8.250 nan 0.000 0.465 63 E N -1.192 118.989 120.200 -0.032 0.000 2.453 63 E HA 0.113 4.462 4.350 -0.002 0.000 0.211 63 E C -0.652 175.927 176.600 -0.034 0.000 0.897 63 E CA 0.037 56.417 56.400 -0.033 0.000 1.063 63 E CB 1.367 31.044 29.700 -0.038 0.000 1.080 63 E HN -0.117 nan 8.360 nan 0.000 0.512 64 V N 4.300 124.193 119.914 -0.034 0.000 2.180 64 V HA 0.094 4.213 4.120 -0.002 0.000 0.265 64 V C -1.767 174.313 176.094 -0.024 0.000 1.214 64 V CA -0.906 61.375 62.300 -0.032 0.000 1.130 64 V CB 0.558 32.359 31.823 -0.037 0.000 1.266 64 V HN 0.067 nan 8.190 nan 0.000 0.473 65 P HA -0.181 nan 4.420 nan 0.000 0.218 65 P C 1.147 178.440 177.300 -0.011 0.000 1.146 65 P CA 1.217 64.307 63.100 -0.016 0.000 0.813 65 P CB 0.336 32.028 31.700 -0.014 0.000 0.778 66 E N -0.414 119.779 120.200 -0.013 0.000 2.489 66 E HA 0.199 4.548 4.350 -0.002 0.000 0.193 66 E C 0.553 177.149 176.600 -0.006 0.000 1.057 66 E CA -0.108 56.287 56.400 -0.009 0.000 0.866 66 E CB -0.469 29.225 29.700 -0.010 0.000 0.916 66 E HN 0.104 nan 8.360 nan 0.000 0.500 67 A N 1.306 124.123 122.820 -0.005 0.000 2.330 67 A HA 0.608 4.927 4.320 -0.002 0.000 0.327 67 A C -0.222 177.374 177.584 0.020 0.000 1.155 67 A CA -0.778 51.261 52.037 0.004 0.000 0.803 67 A CB 0.545 19.543 19.000 -0.004 0.000 1.208 67 A HN 0.178 nan 8.150 nan 0.000 0.477 68 I N 3.038 123.635 120.570 0.044 0.000 2.278 68 I HA 0.157 4.326 4.170 -0.002 0.000 0.296 68 I C -0.055 176.169 176.117 0.179 0.000 1.121 68 I CA -0.079 61.279 61.300 0.096 0.000 1.267 68 I CB 0.694 38.743 38.000 0.082 0.000 1.447 68 I HN 0.357 nan 8.210 nan 0.000 0.509 69 V N 6.370 126.329 119.914 0.075 0.000 2.481 69 V HA 0.830 4.949 4.120 -0.002 0.000 0.286 69 V C 0.466 176.395 176.094 -0.275 0.000 1.042 69 V CA 0.095 62.381 62.300 -0.023 0.000 0.928 69 V CB 1.452 33.231 31.823 -0.072 0.000 0.986 69 V HN 0.780 nan 8.190 nan 0.000 0.462 70 G N 3.978 112.347 108.800 -0.719 0.000 2.949 70 G HA2 0.829 4.788 3.960 -0.002 0.000 0.285 70 G HA3 0.829 4.788 3.960 -0.002 0.000 0.285 70 G C -1.266 173.138 174.900 -0.826 0.000 1.395 70 G CA -0.296 43.831 45.100 -1.621 0.000 0.901 70 G HN 1.252 nan 8.290 nan 0.000 0.519 71 A N -0.942 121.469 122.820 -0.681 0.000 2.343 71 A HA 0.880 5.199 4.320 -0.002 0.000 0.316 71 A C 0.268 177.714 177.584 -0.231 0.000 1.104 71 A CA 0.066 51.900 52.037 -0.339 0.000 0.768 71 A CB 1.464 20.310 19.000 -0.256 0.000 1.213 71 A HN 1.538 nan 8.150 nan 0.000 0.456 72 G N -0.268 108.440 108.800 -0.153 0.000 2.521 72 G HA2 0.535 4.494 3.960 -0.002 0.000 0.323 72 G HA3 0.535 4.494 3.960 -0.002 0.000 0.323 72 G C 0.083 174.914 174.900 -0.115 0.000 1.211 72 G CA 0.054 45.085 45.100 -0.114 0.000 0.979 72 G HN 1.490 nan 8.290 nan 0.000 0.490 73 T N -1.426 113.052 114.554 -0.126 0.000 3.704 73 T HA -0.195 4.154 4.350 -0.002 0.000 0.388 73 T C 0.119 174.763 174.700 -0.093 0.000 0.763 73 T CA 0.567 62.598 62.100 -0.116 0.000 2.005 73 T CB -1.592 67.218 68.868 -0.097 0.000 1.752 73 T HN 0.615 nan 8.240 nan 0.000 0.747 74 V N 1.860 121.717 119.914 -0.095 0.000 2.383 74 V HA 0.353 4.472 4.120 -0.002 0.000 0.275 74 V C 0.979 177.032 176.094 -0.067 0.000 1.036 74 V CA -0.474 61.776 62.300 -0.083 0.000 0.889 74 V CB 1.597 33.363 31.823 -0.095 0.000 0.985 74 V HN 0.428 nan 8.190 nan 0.000 0.459 75 L N 4.398 125.589 121.223 -0.054 0.000 2.672 75 L HA 0.349 4.688 4.340 -0.002 0.000 0.236 75 L C 0.402 177.253 176.870 -0.032 0.000 1.092 75 L CA 0.419 55.235 54.840 -0.040 0.000 0.887 75 L CB -0.196 41.844 42.059 -0.033 0.000 1.168 75 L HN 0.932 nan 8.230 nan 0.000 0.502 76 N N -4.101 114.578 118.700 -0.035 0.000 2.823 76 N HA 0.348 5.087 4.740 -0.002 0.000 0.251 76 N C -2.606 172.885 175.510 -0.031 0.000 1.392 76 N CA -1.435 51.598 53.050 -0.028 0.000 0.864 76 N CB 0.493 38.968 38.487 -0.020 0.000 1.481 76 N HN -0.423 nan 8.380 nan 0.000 0.508 77 P HA -0.221 nan 4.420 nan 0.000 0.218 77 P C 1.180 178.466 177.300 -0.023 0.000 1.148 77 P CA 1.178 64.265 63.100 -0.022 0.000 0.822 77 P CB 0.267 31.959 31.700 -0.013 0.000 0.784 78 Q N 0.382 120.170 119.800 -0.021 0.000 2.002 78 Q HA -0.248 4.091 4.340 -0.002 0.000 0.204 78 Q C 2.186 178.167 176.000 -0.031 0.000 0.988 78 Q CA 1.990 57.780 55.803 -0.022 0.000 0.843 78 Q CB -0.779 27.947 28.738 -0.019 0.000 0.908 78 Q HN 0.343 nan 8.270 nan 0.000 0.420 79 Q N -0.113 119.665 119.800 -0.036 0.000 2.135 79 Q HA -0.179 4.160 4.340 -0.002 0.000 0.204 79 Q C 2.157 178.122 176.000 -0.058 0.000 0.981 79 Q CA 1.253 57.028 55.803 -0.047 0.000 0.856 79 Q CB -0.143 28.565 28.738 -0.050 0.000 0.902 79 Q HN 0.233 nan 8.270 nan 0.000 0.425 80 L N 0.596 121.786 121.223 -0.055 0.000 2.017 80 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 80 L C 2.148 178.985 176.870 -0.055 0.000 1.073 80 L CA 2.132 56.935 54.840 -0.062 0.000 0.745 80 L CB -1.007 41.021 42.059 -0.051 0.000 0.894 80 L HN 0.136 nan 8.230 nan 0.000 0.432 81 A N -0.504 122.292 122.820 -0.039 0.000 1.859 81 A HA -0.366 3.953 4.320 -0.002 0.000 0.218 81 A C 2.295 179.854 177.584 -0.041 0.000 1.209 81 A CA 2.236 54.253 52.037 -0.032 0.000 0.639 81 A CB -1.141 17.845 19.000 -0.022 0.000 0.835 81 A HN 0.619 nan 8.150 nan 0.000 0.450 82 E N -0.394 119.781 120.200 -0.042 0.000 2.108 82 E HA -0.234 4.116 4.350 -0.002 0.000 0.203 82 E C 1.872 178.437 176.600 -0.060 0.000 1.022 82 E CA 2.720 59.092 56.400 -0.046 0.000 0.823 82 E CB -0.307 29.366 29.700 -0.046 0.000 0.744 82 E HN 0.594 nan 8.360 nan 0.000 0.456 83 V N -2.410 117.459 119.914 -0.075 0.000 2.649 83 V HA -0.078 4.041 4.120 -0.002 0.000 0.248 83 V C 2.183 178.215 176.094 -0.104 0.000 1.054 83 V CA 1.689 63.930 62.300 -0.099 0.000 1.073 83 V CB -0.769 30.977 31.823 -0.129 0.000 0.699 83 V HN 0.154 nan 8.190 nan 0.000 0.463 84 T N 0.368 114.868 114.554 -0.090 0.000 2.788 84 T HA -0.198 4.151 4.350 -0.002 0.000 0.268 84 T C 1.819 176.482 174.700 -0.062 0.000 1.044 84 T CA 2.133 64.185 62.100 -0.080 0.000 1.139 84 T CB -0.277 68.555 68.868 -0.061 0.000 0.867 84 T HN 0.696 nan 8.240 nan 0.000 0.454 85 E N 0.449 120.617 120.200 -0.052 0.000 2.216 85 E HA 0.045 4.394 4.350 -0.002 0.000 0.192 85 E C 2.325 178.897 176.600 -0.047 0.000 0.988 85 E CA 0.539 56.914 56.400 -0.042 0.000 0.834 85 E CB -0.085 29.595 29.700 -0.034 0.000 0.772 85 E HN 0.468 nan 8.360 nan 0.000 0.479 86 A N 0.126 122.911 122.820 -0.058 0.000 2.067 86 A HA 0.027 4.346 4.320 -0.002 0.000 0.219 86 A C 1.738 179.283 177.584 -0.066 0.000 1.158 86 A CA 1.416 53.416 52.037 -0.061 0.000 0.661 86 A CB -0.310 18.648 19.000 -0.070 0.000 0.801 86 A HN 0.438 nan 8.150 nan 0.000 0.452 87 G N -2.749 106.007 108.800 -0.073 0.000 2.159 87 G HA2 0.225 4.184 3.960 -0.002 0.000 0.170 87 G HA3 0.225 4.184 3.960 -0.002 0.000 0.170 87 G C 0.327 175.169 174.900 -0.096 0.000 1.007 87 G CA 0.059 45.116 45.100 -0.071 0.000 0.672 87 G HN 1.520 nan 8.290 nan 0.000 0.507 88 A N 0.055 122.794 122.820 -0.135 0.000 2.567 88 A HA 0.477 4.796 4.320 -0.002 0.000 0.240 88 A C 1.213 178.690 177.584 -0.178 0.000 1.053 88 A CA 1.425 53.336 52.037 -0.210 0.000 0.755 88 A CB 0.175 19.021 19.000 -0.256 0.000 0.978 88 A HN 0.584 nan 8.150 nan 0.000 0.507 89 Q N 0.518 120.209 119.800 -0.180 0.000 2.408 89 Q HA 0.296 4.635 4.340 -0.002 0.000 0.205 89 Q C -0.576 175.457 176.000 0.055 0.000 0.919 89 Q CA 0.603 56.389 55.803 -0.029 0.000 0.932 89 Q CB 0.230 29.012 28.738 0.073 0.000 1.058 89 Q HN 0.868 nan 8.270 nan 0.000 0.517 90 F N -2.969 116.878 119.950 -0.171 0.000 2.773 90 F HA 0.779 5.304 4.527 -0.002 0.000 0.314 90 F C -1.847 173.831 175.800 -0.203 0.000 1.160 90 F CA -1.774 56.086 58.000 -0.235 0.000 0.920 90 F CB 0.565 39.429 39.000 -0.226 0.000 1.323 90 F HN -0.281 nan 8.300 nan 0.000 0.457 91 A N 1.460 124.224 122.820 -0.093 0.000 2.413 91 A HA 0.900 5.219 4.320 -0.002 0.000 0.307 91 A C -1.651 175.942 177.584 0.016 0.000 1.087 91 A CA -0.892 51.067 52.037 -0.130 0.000 0.750 91 A CB 1.521 20.426 19.000 -0.159 0.000 1.296 91 A HN 0.799 nan 8.150 nan 0.000 0.423 92 I N 0.959 121.522 120.570 -0.011 0.000 2.569 92 I HA 0.528 4.697 4.170 -0.002 0.000 0.296 92 I C 0.313 176.384 176.117 -0.075 0.000 1.028 92 I CA -0.030 61.261 61.300 -0.015 0.000 1.082 92 I CB 2.509 40.524 38.000 0.026 0.000 1.264 92 I HN 0.770 nan 8.210 nan 0.000 0.429 93 S N 4.446 120.099 115.700 -0.079 0.000 2.568 93 S HA 0.596 5.065 4.470 -0.002 0.000 0.293 93 S C -2.440 172.073 174.600 -0.145 0.000 1.089 93 S CA -1.428 56.713 58.200 -0.098 0.000 0.945 93 S CB 2.154 65.317 63.200 -0.061 0.000 1.077 93 S HN 0.289 nan 8.310 nan 0.000 0.485 94 P HA 0.200 nan 4.420 nan 0.000 0.218 94 P C 0.639 177.908 177.300 -0.051 0.000 1.149 94 P CA 1.358 64.276 63.100 -0.302 0.000 0.817 94 P CB -0.133 31.425 31.700 -0.237 0.000 0.785 95 G N -1.957 106.845 108.800 0.003 0.000 2.645 95 G HA2 0.570 4.529 3.960 -0.002 0.000 0.292 95 G HA3 0.570 4.529 3.960 -0.002 0.000 0.292 95 G C -1.898 173.030 174.900 0.047 0.000 1.415 95 G CA -0.690 44.447 45.100 0.061 0.000 0.785 95 G HN 0.060 nan 8.290 nan 0.000 0.483 96 L N -1.015 120.248 121.223 0.065 0.000 2.322 96 L HA 0.977 5.316 4.340 -0.002 0.000 0.269 96 L C 0.297 177.186 176.870 0.033 0.000 1.012 96 L CA -0.925 53.945 54.840 0.050 0.000 0.815 96 L CB 1.855 43.968 42.059 0.090 0.000 1.295 96 L HN 0.769 nan 8.230 nan 0.000 0.438 97 T N -3.639 110.919 114.554 0.006 0.000 2.909 97 T HA 0.364 4.713 4.350 -0.002 0.000 0.299 97 T C 0.622 175.317 174.700 -0.008 0.000 1.073 97 T CA -0.123 61.984 62.100 0.012 0.000 0.999 97 T CB 1.729 70.600 68.868 0.006 0.000 1.098 97 T HN 0.940 nan 8.240 nan 0.000 0.477 98 E N 0.933 121.161 120.200 0.047 0.000 2.048 98 E HA -0.189 4.160 4.350 -0.002 0.000 0.202 98 E C -1.168 175.429 176.600 -0.005 0.000 1.021 98 E CA 1.405 57.860 56.400 0.093 0.000 0.825 98 E CB -2.217 27.600 29.700 0.194 0.000 0.756 98 E HN 0.478 nan 8.360 nan 0.000 0.454 99 P HA -0.185 nan 4.420 nan 0.000 0.215 99 P C 1.872 179.136 177.300 -0.060 0.000 1.163 99 P CA 1.223 64.317 63.100 -0.009 0.000 0.894 99 P CB -0.190 31.510 31.700 -0.000 0.000 0.791 100 L N -1.313 119.869 121.223 -0.069 0.000 2.083 100 L HA -0.116 4.223 4.340 -0.002 0.000 0.209 100 L C 2.192 178.986 176.870 -0.126 0.000 1.083 100 L CA 1.667 56.462 54.840 -0.074 0.000 0.752 100 L CB -1.396 40.630 42.059 -0.055 0.000 0.899 100 L HN -0.131 nan 8.230 nan 0.000 0.433 101 L N -0.304 120.775 121.223 -0.241 0.000 2.017 101 L HA -0.254 4.085 4.340 -0.002 0.000 0.208 101 L C 2.661 179.241 176.870 -0.483 0.000 1.073 101 L CA 1.977 56.539 54.840 -0.463 0.000 0.745 101 L CB -0.678 40.845 42.059 -0.893 0.000 0.894 101 L HN 0.326 nan 8.230 nan 0.000 0.432 102 K N 0.446 120.603 120.400 -0.406 0.000 2.020 102 K HA -0.242 4.077 4.320 -0.002 0.000 0.212 102 K C 2.087 178.681 176.600 -0.009 0.000 1.050 102 K CA 1.824 58.073 56.287 -0.064 0.000 0.929 102 K CB -0.291 32.246 32.500 0.063 0.000 0.714 102 K HN 0.240 nan 8.250 nan 0.000 0.443 103 A N 0.622 123.430 122.820 -0.021 0.000 1.933 103 A HA -0.077 4.242 4.320 -0.002 0.000 0.218 103 A C 2.351 179.959 177.584 0.041 0.000 1.175 103 A CA 1.966 54.009 52.037 0.010 0.000 0.628 103 A CB -0.934 18.063 19.000 -0.005 0.000 0.814 103 A HN 0.549 nan 8.150 nan 0.000 0.444 104 A N -1.907 120.938 122.820 0.041 0.000 2.014 104 A HA -0.001 4.318 4.320 -0.002 0.000 0.218 104 A C 2.220 179.992 177.584 0.314 0.000 1.163 104 A CA 1.979 54.095 52.037 0.131 0.000 0.652 104 A CB -0.898 18.158 19.000 0.093 0.000 0.808 104 A HN 0.379 nan 8.150 nan 0.000 0.449 105 T N -0.914 113.747 114.554 0.179 0.000 3.023 105 T HA -0.020 4.329 4.350 -0.002 0.000 0.266 105 T C 1.704 176.443 174.700 0.066 0.000 1.093 105 T CA 1.493 63.658 62.100 0.108 0.000 1.129 105 T CB -0.058 68.847 68.868 0.062 0.000 0.899 105 T HN 0.640 nan 8.240 nan 0.000 0.491 106 E N -0.200 120.059 120.200 0.098 0.000 2.190 106 E HA 0.200 4.549 4.350 -0.002 0.000 0.191 106 E C 1.303 177.967 176.600 0.106 0.000 0.978 106 E CA 0.175 56.620 56.400 0.074 0.000 0.839 106 E CB 0.142 29.876 29.700 0.057 0.000 0.787 106 E HN 0.436 nan 8.360 nan 0.000 0.473 107 G N -0.580 108.315 108.800 0.158 0.000 2.535 107 G HA2 0.108 4.067 3.960 -0.002 0.000 0.282 107 G HA3 0.108 4.067 3.960 -0.002 0.000 0.282 107 G C 0.732 175.775 174.900 0.239 0.000 1.350 107 G CA 0.321 45.507 45.100 0.144 0.000 1.039 107 G HN 0.212 nan 8.290 nan 0.000 0.509 108 T N -2.546 112.098 114.554 0.150 0.000 3.069 108 T HA 0.321 4.670 4.350 -0.002 0.000 0.252 108 T C 0.757 175.506 174.700 0.082 0.000 1.053 108 T CA 0.213 62.404 62.100 0.153 0.000 0.964 108 T CB -0.603 68.307 68.868 0.070 0.000 1.005 108 T HN 0.641 nan 8.240 nan 0.000 0.532 109 I N -1.427 119.079 120.570 -0.108 0.000 2.647 109 I HA 0.678 4.847 4.170 -0.002 0.000 0.295 109 I C -3.113 172.424 176.117 -0.968 0.000 1.078 109 I CA -3.325 57.752 61.300 -0.373 0.000 1.048 109 I CB 2.293 40.156 38.000 -0.228 0.000 1.239 109 I HN -0.327 nan 8.210 nan 0.000 0.421 110 P HA 0.183 nan 4.420 nan 0.000 0.271 110 P C -1.041 175.703 177.300 -0.926 0.000 1.216 110 P CA -0.157 61.810 63.100 -1.889 0.000 0.776 110 P CB 1.496 32.566 31.700 -1.050 0.000 0.881 111 L N 4.350 125.093 121.223 -0.800 0.000 2.325 111 L HA 0.486 4.825 4.340 -0.002 0.000 0.281 111 L C -0.834 175.893 176.870 -0.238 0.000 1.004 111 L CA -0.529 54.123 54.840 -0.313 0.000 0.823 111 L CB 0.902 42.861 42.059 -0.167 0.000 1.236 111 L HN 0.139 nan 8.230 nan 0.000 0.415 112 I N 8.308 128.774 120.570 -0.174 0.000 2.310 112 I HA 0.421 4.590 4.170 -0.002 0.000 0.287 112 I C -2.136 173.922 176.117 -0.097 0.000 1.073 112 I CA -1.415 59.776 61.300 -0.182 0.000 1.216 112 I CB 0.926 38.841 38.000 -0.142 0.000 1.415 112 I HN 0.514 nan 8.210 nan 0.000 0.480 113 P HA 0.297 nan 4.420 nan 0.000 0.290 113 P C 0.074 177.476 177.300 0.170 0.000 1.275 113 P CA -0.458 62.659 63.100 0.030 0.000 0.841 113 P CB 1.372 33.102 31.700 0.050 0.000 1.042 114 G N 2.067 110.943 108.800 0.126 0.000 2.441 114 G HA2 0.471 4.430 3.960 -0.002 0.000 0.243 114 G HA3 0.471 4.430 3.960 -0.002 0.000 0.243 114 G C -0.140 174.893 174.900 0.221 0.000 1.281 114 G CA -0.264 44.947 45.100 0.185 0.000 0.854 114 G HN 0.610 nan 8.290 nan 0.000 0.560 115 I N -1.540 119.171 120.570 0.235 0.000 3.145 115 I HA 0.774 4.943 4.170 -0.002 0.000 0.313 115 I C 0.302 176.424 176.117 0.007 0.000 1.122 115 I CA -0.825 60.560 61.300 0.142 0.000 0.987 115 I CB 2.221 40.290 38.000 0.115 0.000 1.236 115 I HN 0.261 nan 8.210 nan 0.000 0.453 116 S N -0.308 115.383 115.700 -0.015 0.000 2.769 116 S HA 0.200 4.669 4.470 -0.002 0.000 0.258 116 S C 0.521 175.145 174.600 0.041 0.000 1.080 116 S CA 0.540 58.678 58.200 -0.103 0.000 0.943 116 S CB 0.334 63.470 63.200 -0.107 0.000 0.893 116 S HN 0.953 nan 8.310 nan 0.000 0.490 117 T N 0.026 114.607 114.554 0.045 0.000 2.949 117 T HA 0.573 4.922 4.350 -0.002 0.000 0.287 117 T C 1.448 176.174 174.700 0.043 0.000 1.034 117 T CA -0.173 61.962 62.100 0.058 0.000 1.018 117 T CB 1.418 70.311 68.868 0.042 0.000 1.135 117 T HN 0.043 nan 8.240 nan 0.000 0.532 118 V N -0.561 119.388 119.914 0.059 0.000 2.358 118 V HA -0.077 4.042 4.120 -0.002 0.000 0.246 118 V C 2.398 178.490 176.094 -0.004 0.000 1.047 118 V CA 1.799 64.116 62.300 0.029 0.000 1.035 118 V CB -1.746 30.197 31.823 0.200 0.000 0.658 118 V HN 0.878 nan 8.190 nan 0.000 0.452 119 S N 0.371 116.095 115.700 0.041 0.000 2.402 119 S HA -0.251 4.218 4.470 -0.002 0.000 0.233 119 S C 1.837 176.444 174.600 0.011 0.000 1.030 119 S CA 2.186 60.409 58.200 0.038 0.000 1.003 119 S CB -0.397 62.831 63.200 0.046 0.000 0.813 119 S HN 0.809 nan 8.310 nan 0.000 0.477 120 E N 0.635 120.832 120.200 -0.005 0.000 2.016 120 E HA -0.057 4.292 4.350 -0.002 0.000 0.190 120 E C 2.116 178.673 176.600 -0.073 0.000 0.985 120 E CA 0.816 57.214 56.400 -0.002 0.000 0.802 120 E CB -0.319 29.392 29.700 0.019 0.000 0.762 120 E HN 0.265 nan 8.360 nan 0.000 0.448 121 L N 0.950 122.042 121.223 -0.220 0.000 2.030 121 L HA -0.311 4.028 4.340 -0.002 0.000 0.222 121 L C 2.216 178.870 176.870 -0.360 0.000 1.082 121 L CA 1.980 56.490 54.840 -0.550 0.000 0.785 121 L CB -0.338 41.321 42.059 -0.666 0.000 0.895 121 L HN 0.217 nan 8.230 nan 0.000 0.439 122 M N -1.789 117.691 119.600 -0.200 0.000 2.086 122 M HA -0.203 4.276 4.480 -0.002 0.000 0.261 122 M C 2.122 178.449 176.300 0.045 0.000 1.067 122 M CA 1.874 57.146 55.300 -0.047 0.000 1.116 122 M CB -0.489 32.135 32.600 0.039 0.000 1.348 122 M HN 0.452 nan 8.290 nan 0.000 0.407 123 L N 0.406 121.670 121.223 0.069 0.000 2.042 123 L HA -0.082 4.257 4.340 -0.002 0.000 0.210 123 L C 2.212 179.246 176.870 0.273 0.000 1.076 123 L CA 2.244 57.174 54.840 0.150 0.000 0.749 123 L CB -1.264 40.885 42.059 0.150 0.000 0.893 123 L HN 0.270 nan 8.230 nan 0.000 0.432 124 G N -1.222 107.741 108.800 0.271 0.000 2.448 124 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.218 124 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.218 124 G C 1.564 176.728 174.900 0.440 0.000 1.135 124 G CA 0.737 46.092 45.100 0.424 0.000 0.784 124 G HN 0.412 nan 8.290 nan 0.000 0.543 125 M N 0.372 120.166 119.600 0.323 0.000 2.319 125 M HA 0.007 4.486 4.480 -0.002 0.000 0.265 125 M C 1.721 178.125 176.300 0.173 0.000 1.068 125 M CA 0.841 56.291 55.300 0.250 0.000 1.118 125 M CB 0.024 32.702 32.600 0.130 0.000 1.395 125 M HN 0.034 nan 8.290 nan 0.000 0.435 126 D N -0.463 120.025 120.400 0.147 0.000 2.218 126 D HA -0.134 4.505 4.640 -0.002 0.000 0.204 126 D C 0.805 177.084 176.300 -0.035 0.000 0.976 126 D CA 1.356 55.365 54.000 0.016 0.000 0.853 126 D CB -0.085 40.677 40.800 -0.064 0.000 0.939 126 D HN 0.398 nan 8.370 nan 0.000 0.481 127 Y N -0.562 119.770 120.300 0.053 0.000 2.495 127 Y HA 0.312 4.862 4.550 -0.002 0.000 0.293 127 Y C 1.726 177.618 175.900 -0.014 0.000 1.186 127 Y CA 0.192 58.304 58.100 0.021 0.000 1.266 127 Y CB 0.530 39.011 38.460 0.036 0.000 1.101 127 Y HN 0.007 nan 8.280 nan 0.000 0.517 128 G N -0.387 108.484 108.800 0.119 0.000 2.175 128 G HA2 -0.269 3.691 3.960 -0.002 0.000 0.244 128 G HA3 -0.269 3.691 3.960 -0.002 0.000 0.244 128 G C -0.132 174.788 174.900 0.034 0.000 0.982 128 G CA -0.320 44.802 45.100 0.036 0.000 0.641 128 G HN 0.125 nan 8.290 nan 0.000 0.527 129 L N 0.458 121.741 121.223 0.099 0.000 2.453 129 L HA 0.639 4.978 4.340 -0.002 0.000 0.261 129 L C 1.480 178.405 176.870 0.092 0.000 1.179 129 L CA 0.761 55.615 54.840 0.023 0.000 0.813 129 L CB 1.127 43.123 42.059 -0.106 0.000 1.110 129 L HN 0.304 nan 8.230 nan 0.000 0.466 130 K N -0.526 119.856 120.400 -0.030 0.000 2.588 130 K HA 0.281 4.600 4.320 -0.002 0.000 0.216 130 K C -0.193 176.404 176.600 -0.006 0.000 1.382 130 K CA -0.072 56.279 56.287 0.107 0.000 1.008 130 K CB 0.602 33.143 32.500 0.068 0.000 1.138 130 K HN 0.359 nan 8.250 nan 0.000 0.619 131 E N 0.554 120.542 120.200 -0.353 0.000 2.171 131 E HA 0.626 4.975 4.350 -0.002 0.000 0.271 131 E C -1.678 174.516 176.600 -0.677 0.000 0.916 131 E CA -0.437 55.755 56.400 -0.346 0.000 0.774 131 E CB 1.046 30.608 29.700 -0.231 0.000 1.128 131 E HN 0.047 nan 8.360 nan 0.000 0.403 132 F N 1.482 121.303 119.950 -0.215 0.000 2.581 132 F HA 0.329 4.856 4.527 -0.001 0.000 0.311 132 F C 0.102 175.961 175.800 0.099 0.000 1.113 132 F CA -1.097 56.852 58.000 -0.085 0.000 0.935 132 F CB 1.580 40.490 39.000 -0.151 0.000 1.232 132 F HN 0.151 nan 8.300 nan 0.000 0.445 133 K N 2.617 123.188 120.400 0.284 0.000 2.448 133 K HA 0.178 4.497 4.320 -0.002 0.000 0.278 133 K C -1.318 175.592 176.600 0.516 0.000 1.009 133 K CA 0.078 56.552 56.287 0.313 0.000 0.995 133 K CB 0.461 33.053 32.500 0.155 0.000 0.917 133 K HN 0.589 nan 8.250 nan 0.000 0.481 134 F N 6.659 126.835 119.950 0.377 0.000 2.427 134 F HA 0.501 5.026 4.527 -0.002 0.000 0.348 134 F C -1.682 174.284 175.800 0.276 0.000 1.125 134 F CA -0.858 57.339 58.000 0.329 0.000 0.989 134 F CB 0.635 39.766 39.000 0.218 0.000 1.165 134 F HN 0.528 nan 8.300 nan 0.000 0.442 135 F N 8.123 127.778 119.950 -0.491 0.000 2.650 135 F HA 0.554 5.080 4.527 -0.001 0.000 0.310 135 F C -2.907 172.697 175.800 -0.327 0.000 1.112 135 F CA -2.166 55.655 58.000 -0.299 0.000 0.986 135 F CB 2.027 40.974 39.000 -0.088 0.000 1.285 135 F HN 0.241 nan 8.300 nan 0.000 0.440 136 P HA 0.289 nan 4.420 nan 0.000 0.279 136 P C 0.219 177.173 177.300 -0.576 0.000 1.318 136 P CA 0.262 62.527 63.100 -1.392 0.000 0.819 136 P CB 0.958 31.928 31.700 -1.216 0.000 0.927 137 A N 5.132 127.776 122.820 -0.293 0.000 1.879 137 A HA -0.332 3.987 4.320 -0.002 0.000 0.234 137 A C 2.098 179.791 177.584 0.182 0.000 1.742 137 A CA 1.979 54.085 52.037 0.116 0.000 0.775 137 A CB -1.390 17.705 19.000 0.157 0.000 0.849 137 A HN 0.455 nan 8.150 nan 0.000 0.487 138 E N -0.980 119.291 120.200 0.119 0.000 2.002 138 E HA -0.219 4.130 4.350 -0.002 0.000 0.205 138 E C 2.468 179.099 176.600 0.052 0.000 1.020 138 E CA 1.398 57.879 56.400 0.136 0.000 0.856 138 E CB -1.188 28.567 29.700 0.092 0.000 0.788 138 E HN 0.689 nan 8.360 nan 0.000 0.477 139 A N 1.991 124.790 122.820 -0.036 0.000 1.984 139 A HA -0.310 4.009 4.320 -0.002 0.000 0.224 139 A C 1.805 179.351 177.584 -0.064 0.000 1.256 139 A CA 2.377 54.372 52.037 -0.071 0.000 0.679 139 A CB -1.022 17.894 19.000 -0.141 0.000 0.829 139 A HN 0.235 nan 8.150 nan 0.000 0.483 140 N N -0.722 117.919 118.700 -0.098 0.000 2.635 140 N HA 0.113 4.852 4.740 -0.002 0.000 0.191 140 N C 1.195 176.763 175.510 0.098 0.000 1.155 140 N CA 1.438 54.453 53.050 -0.057 0.000 0.927 140 N CB -0.145 38.203 38.487 -0.232 0.000 0.976 140 N HN 0.912 nan 8.380 nan 0.000 0.448 141 G N -1.722 107.134 108.800 0.093 0.000 2.194 141 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.236 141 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.236 141 G C 0.719 175.693 174.900 0.123 0.000 0.987 141 G CA 0.262 45.420 45.100 0.097 0.000 0.635 141 G HN 0.756 nan 8.290 nan 0.000 0.520 142 G N -0.941 108.001 108.800 0.237 0.000 2.574 142 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.282 142 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.282 142 G C 1.327 176.264 174.900 0.061 0.000 1.257 142 G CA 1.881 47.142 45.100 0.269 0.000 0.956 142 G HN 1.376 nan 8.290 nan 0.000 0.560 143 V N 0.508 120.278 119.914 -0.239 0.000 2.220 143 V HA -0.283 3.836 4.120 -0.002 0.000 0.250 143 V C 2.890 178.862 176.094 -0.203 0.000 1.053 143 V CA 3.581 65.663 62.300 -0.363 0.000 1.019 143 V CB -0.972 30.577 31.823 -0.456 0.000 0.646 143 V HN 0.773 nan 8.190 nan 0.000 0.455 144 K N 0.190 120.503 120.400 -0.144 0.000 2.097 144 K HA -0.286 4.033 4.320 -0.002 0.000 0.214 144 K C 2.134 178.684 176.600 -0.083 0.000 1.052 144 K CA 2.095 58.325 56.287 -0.095 0.000 0.932 144 K CB -1.082 31.381 32.500 -0.061 0.000 0.716 144 K HN 0.561 nan 8.250 nan 0.000 0.455 145 A N 0.259 123.045 122.820 -0.056 0.000 1.851 145 A HA -0.165 4.154 4.320 -0.002 0.000 0.216 145 A C 2.059 179.562 177.584 -0.135 0.000 1.195 145 A CA 1.712 53.739 52.037 -0.016 0.000 0.622 145 A CB -0.780 18.288 19.000 0.112 0.000 0.831 145 A HN 0.293 nan 8.150 nan 0.000 0.444 146 L N 0.213 121.226 121.223 -0.351 0.000 2.265 146 L HA -0.168 4.171 4.340 -0.002 0.000 0.215 146 L C 2.325 178.956 176.870 -0.398 0.000 1.117 146 L CA 2.061 56.485 54.840 -0.692 0.000 0.782 146 L CB -0.681 40.799 42.059 -0.966 0.000 0.914 146 L HN 0.563 nan 8.230 nan 0.000 0.441 147 Q N -1.128 118.535 119.800 -0.228 0.000 2.163 147 Q HA 0.016 4.355 4.340 -0.002 0.000 0.198 147 Q C 2.269 178.223 176.000 -0.078 0.000 0.954 147 Q CA 1.084 56.805 55.803 -0.136 0.000 0.851 147 Q CB -0.318 28.361 28.738 -0.099 0.000 0.928 147 Q HN 0.585 nan 8.270 nan 0.000 0.459 148 A N 1.719 124.500 122.820 -0.065 0.000 1.858 148 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 148 A C 2.130 179.728 177.584 0.023 0.000 1.190 148 A CA 1.216 53.244 52.037 -0.015 0.000 0.617 148 A CB -0.761 18.236 19.000 -0.005 0.000 0.827 148 A HN 0.277 nan 8.150 nan 0.000 0.443 149 I N -0.229 120.339 120.570 -0.002 0.000 2.248 149 I HA -0.299 3.870 4.170 -0.002 0.000 0.248 149 I C 2.529 178.756 176.117 0.182 0.000 1.107 149 I CA 1.287 62.627 61.300 0.066 0.000 1.373 149 I CB -0.098 37.900 38.000 -0.004 0.000 1.055 149 I HN 0.355 nan 8.210 nan 0.000 0.418 150 A N 0.329 123.195 122.820 0.077 0.000 2.278 150 A HA 0.234 4.553 4.320 -0.002 0.000 0.212 150 A C 2.177 179.886 177.584 0.209 0.000 1.213 150 A CA 0.674 52.862 52.037 0.252 0.000 0.840 150 A CB -0.895 18.209 19.000 0.174 0.000 0.866 150 A HN 0.435 nan 8.150 nan 0.000 0.489 151 G N 1.651 110.518 108.800 0.111 0.000 2.545 151 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.217 151 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.217 151 G C -0.289 174.581 174.900 -0.049 0.000 1.218 151 G CA 1.376 46.490 45.100 0.024 0.000 0.787 151 G HN 0.527 nan 8.290 nan 0.000 0.571 152 P HA 0.146 nan 4.420 nan 0.000 0.242 152 P C -0.496 176.354 177.300 -0.751 0.000 1.197 152 P CA 0.443 63.198 63.100 -0.574 0.000 0.765 152 P CB -0.007 31.143 31.700 -0.917 0.000 0.936 153 F N -0.641 119.344 119.950 0.058 0.000 2.686 153 F HA 0.231 4.757 4.527 -0.002 0.000 0.365 153 F C 1.400 177.250 175.800 0.084 0.000 1.196 153 F CA -0.600 57.443 58.000 0.072 0.000 1.198 153 F CB 0.350 39.404 39.000 0.089 0.000 1.454 153 F HN -0.213 nan 8.300 nan 0.000 0.539 154 S N -0.455 115.342 115.700 0.161 0.000 2.436 154 S HA -0.130 4.339 4.470 -0.002 0.000 0.228 154 S C 1.741 176.422 174.600 0.135 0.000 1.014 154 S CA 0.704 58.979 58.200 0.126 0.000 0.950 154 S CB -0.005 63.235 63.200 0.066 0.000 0.784 154 S HN 0.462 nan 8.310 nan 0.000 0.504 155 Q N 1.192 121.079 119.800 0.145 0.000 2.245 155 Q HA 0.307 4.646 4.340 -0.002 0.000 0.201 155 Q C 0.400 176.469 176.000 0.116 0.000 0.955 155 Q CA 0.280 56.154 55.803 0.118 0.000 0.870 155 Q CB -0.367 28.437 28.738 0.110 0.000 0.945 155 Q HN 0.489 nan 8.270 nan 0.000 0.461 156 V N 1.519 121.519 119.914 0.144 0.000 2.834 156 V HA 0.276 4.395 4.120 -0.002 0.000 0.301 156 V C 0.206 176.315 176.094 0.026 0.000 1.066 156 V CA -0.319 62.018 62.300 0.062 0.000 1.052 156 V CB 1.335 33.161 31.823 0.005 0.000 1.021 156 V HN 0.147 nan 8.190 nan 0.000 0.480 157 R N 2.218 122.658 120.500 -0.100 0.000 2.673 157 R HA 0.576 4.915 4.340 -0.002 0.000 0.281 157 R C -1.468 174.725 176.300 -0.178 0.000 0.991 157 R CA -0.504 55.592 56.100 -0.006 0.000 0.896 157 R CB 1.943 32.268 30.300 0.042 0.000 1.201 157 R HN 0.510 nan 8.270 nan 0.000 0.457 158 F N -0.162 119.871 119.950 0.137 0.000 2.594 158 F HA 0.514 5.040 4.527 -0.002 0.000 0.335 158 F C 0.411 176.287 175.800 0.126 0.000 1.058 158 F CA -0.942 57.158 58.000 0.167 0.000 0.981 158 F CB 1.437 40.524 39.000 0.144 0.000 1.289 158 F HN 0.363 nan 8.300 nan 0.000 0.490 159 C N 4.004 123.518 119.300 0.358 0.000 2.653 159 C HA 0.587 5.046 4.460 -0.002 0.000 0.291 159 C C -2.886 172.264 174.990 0.267 0.000 1.064 159 C CA -2.408 56.749 59.018 0.233 0.000 1.469 159 C CB -0.427 27.390 27.740 0.128 0.000 1.861 159 C HN 0.431 nan 8.230 nan 0.000 0.434 160 P HA 0.387 nan 4.420 nan 0.000 0.271 160 P C -0.267 177.100 177.300 0.112 0.000 1.216 160 P CA 0.678 63.892 63.100 0.190 0.000 0.776 160 P CB 0.910 32.538 31.700 -0.119 0.000 0.881 161 T N 0.645 115.321 114.554 0.203 0.000 2.864 161 T HA 0.719 5.068 4.350 -0.002 0.000 0.299 161 T C -0.448 174.413 174.700 0.267 0.000 1.166 161 T CA -0.161 62.074 62.100 0.224 0.000 1.007 161 T CB 1.863 70.910 68.868 0.298 0.000 1.219 161 T HN 0.623 nan 8.240 nan 0.000 0.506 162 G N 0.037 108.968 108.800 0.219 0.000 2.826 162 G HA2 0.409 4.368 3.960 -0.002 0.000 0.623 162 G HA3 0.409 4.368 3.960 -0.002 0.000 0.623 162 G C 0.677 175.585 174.900 0.015 0.000 1.127 162 G CA 0.128 45.266 45.100 0.065 0.000 1.165 162 G HN 1.879 nan 8.290 nan 0.000 0.504 163 G N -0.133 108.709 108.800 0.070 0.000 2.132 163 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.228 163 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.228 163 G C 0.370 175.328 174.900 0.097 0.000 1.000 163 G CA 0.306 45.447 45.100 0.068 0.000 0.693 163 G HN 1.521 nan 8.290 nan 0.000 0.515 164 I N 2.255 122.900 120.570 0.125 0.000 2.315 164 I HA 0.513 4.682 4.170 -0.002 0.000 0.291 164 I C 0.857 177.025 176.117 0.086 0.000 1.006 164 I CA 0.042 61.430 61.300 0.147 0.000 1.265 164 I CB 1.485 39.559 38.000 0.124 0.000 1.387 164 I HN 0.355 nan 8.210 nan 0.000 0.475 165 S N 5.614 121.209 115.700 -0.176 0.000 2.745 165 S HA 0.584 5.053 4.470 -0.002 0.000 0.306 165 S C -2.233 171.829 174.600 -0.897 0.000 1.137 165 S CA -1.484 56.276 58.200 -0.734 0.000 0.900 165 S CB 1.811 64.770 63.200 -0.403 0.000 1.176 165 S HN 0.240 nan 8.310 nan 0.000 0.520 166 P HA -0.119 nan 4.420 nan 0.000 0.216 166 P C 1.571 178.815 177.300 -0.094 0.000 1.154 166 P CA 2.336 65.052 63.100 -0.641 0.000 0.865 166 P CB -0.310 31.058 31.700 -0.552 0.000 0.789 167 A N 0.242 122.974 122.820 -0.148 0.000 1.940 167 A HA -0.226 4.093 4.320 -0.002 0.000 0.219 167 A C 1.853 179.466 177.584 0.048 0.000 1.176 167 A CA 2.340 54.356 52.037 -0.034 0.000 0.631 167 A CB -1.238 17.725 19.000 -0.061 0.000 0.814 167 A HN 0.368 nan 8.150 nan 0.000 0.446 168 N N -1.880 116.880 118.700 0.100 0.000 2.227 168 N HA -0.031 4.708 4.740 -0.002 0.000 0.196 168 N C 1.281 176.985 175.510 0.323 0.000 1.142 168 N CA 0.667 53.817 53.050 0.167 0.000 0.887 168 N CB -0.921 37.676 38.487 0.183 0.000 1.022 168 N HN 0.698 nan 8.380 nan 0.000 0.500 169 Y N 1.245 121.630 120.300 0.142 0.000 2.465 169 Y HA 0.028 4.577 4.550 -0.002 0.000 0.289 169 Y C 1.646 177.679 175.900 0.221 0.000 1.150 169 Y CA 0.605 58.853 58.100 0.246 0.000 1.293 169 Y CB -0.089 38.515 38.460 0.240 0.000 0.977 169 Y HN -0.088 nan 8.280 nan 0.000 0.556 170 R N 0.681 121.101 120.500 -0.133 0.000 2.100 170 R HA -0.068 4.271 4.340 -0.002 0.000 0.220 170 R C 1.567 177.826 176.300 -0.068 0.000 1.091 170 R CA 1.024 56.982 56.100 -0.235 0.000 0.986 170 R CB -0.316 29.840 30.300 -0.239 0.000 0.888 170 R HN 0.372 nan 8.270 nan 0.000 0.444 171 D N 0.737 121.113 120.400 -0.039 0.000 2.172 171 D HA -0.225 4.414 4.640 -0.002 0.000 0.196 171 D C 1.666 177.884 176.300 -0.136 0.000 0.999 171 D CA 1.649 55.580 54.000 -0.115 0.000 0.856 171 D CB -0.304 40.377 40.800 -0.199 0.000 0.934 171 D HN 0.324 nan 8.370 nan 0.000 0.453 172 Y N 0.634 120.934 120.300 -0.001 0.000 2.130 172 Y HA -0.001 4.548 4.550 -0.001 0.000 0.287 172 Y C 2.639 178.539 175.900 -0.000 0.000 1.124 172 Y CA 0.372 58.478 58.100 0.011 0.000 1.118 172 Y CB -0.509 37.994 38.460 0.071 0.000 0.994 172 Y HN -0.137 nan 8.280 nan 0.000 0.497 173 L N -0.349 120.970 121.223 0.159 0.000 2.189 173 L HA -0.300 4.039 4.340 -0.002 0.000 0.214 173 L C 2.594 179.480 176.870 0.027 0.000 1.097 173 L CA 0.973 55.852 54.840 0.065 0.000 0.764 173 L CB -0.773 41.274 42.059 -0.020 0.000 0.900 173 L HN 0.274 nan 8.230 nan 0.000 0.436 174 A N 0.195 123.015 122.820 0.001 0.000 1.908 174 A HA -0.089 4.230 4.320 -0.002 0.000 0.218 174 A C 1.233 178.816 177.584 -0.001 0.000 1.181 174 A CA 0.710 52.738 52.037 -0.015 0.000 0.627 174 A CB -0.787 18.189 19.000 -0.041 0.000 0.818 174 A HN 0.298 nan 8.150 nan 0.000 0.445 175 L N 0.118 121.345 121.223 0.007 0.000 2.540 175 L HA 0.009 4.348 4.340 -0.002 0.000 0.276 175 L C 1.279 178.173 176.870 0.041 0.000 1.212 175 L CA -0.557 54.290 54.840 0.010 0.000 0.893 175 L CB 0.202 42.260 42.059 -0.001 0.000 1.138 175 L HN 0.234 nan 8.230 nan 0.000 0.491 176 K N 1.321 121.743 120.400 0.036 0.000 2.097 176 K HA -0.239 4.080 4.320 -0.002 0.000 0.214 176 K C 1.840 178.494 176.600 0.090 0.000 1.052 176 K CA 2.081 58.400 56.287 0.054 0.000 0.932 176 K CB -0.497 32.032 32.500 0.048 0.000 0.716 176 K HN 0.787 nan 8.250 nan 0.000 0.455 177 S N -0.529 115.243 115.700 0.120 0.000 2.593 177 S HA 0.121 4.590 4.470 -0.002 0.000 0.217 177 S C 0.381 175.151 174.600 0.283 0.000 0.966 177 S CA -0.533 57.799 58.200 0.221 0.000 0.914 177 S CB 0.098 63.467 63.200 0.283 0.000 0.776 177 S HN -0.045 nan 8.310 nan 0.000 0.523 178 V N 2.532 122.558 119.914 0.186 0.000 2.357 178 V HA 0.367 4.486 4.120 -0.002 0.000 0.284 178 V C 0.751 176.929 176.094 0.140 0.000 1.018 178 V CA -0.543 61.874 62.300 0.195 0.000 0.841 178 V CB 1.277 33.208 31.823 0.179 0.000 0.991 178 V HN 0.409 nan 8.190 nan 0.000 0.437 179 L N 4.322 125.621 121.223 0.128 0.000 2.162 179 L HA 0.143 4.482 4.340 -0.002 0.000 0.205 179 L C 0.923 177.840 176.870 0.077 0.000 1.086 179 L CA 0.825 55.714 54.840 0.080 0.000 0.778 179 L CB 0.049 42.137 42.059 0.049 0.000 0.928 179 L HN 0.841 nan 8.230 nan 0.000 0.446 180 C N -1.982 117.375 119.300 0.095 0.000 3.314 180 C HA 0.732 5.191 4.460 -0.002 0.000 0.344 180 C C -0.690 174.369 174.990 0.116 0.000 1.461 180 C CA -1.612 57.462 59.018 0.094 0.000 1.249 180 C CB 0.973 28.745 27.740 0.052 0.000 1.632 180 C HN 0.232 nan 8.230 nan 0.000 0.452 181 I N -0.626 120.020 120.570 0.127 0.000 3.042 181 I HA 0.968 5.137 4.170 -0.002 0.000 0.310 181 I C -0.094 176.077 176.117 0.089 0.000 1.117 181 I CA -0.757 60.615 61.300 0.120 0.000 1.003 181 I CB 1.886 39.992 38.000 0.176 0.000 1.228 181 I HN 1.218 nan 8.210 nan 0.000 0.443 182 G N 0.585 109.435 108.800 0.083 0.000 2.530 182 G HA2 0.758 4.717 3.960 -0.002 0.000 0.316 182 G HA3 0.758 4.717 3.960 -0.002 0.000 0.316 182 G C -0.848 174.098 174.900 0.076 0.000 1.298 182 G CA -0.638 44.489 45.100 0.045 0.000 0.948 182 G HN 1.095 nan 8.290 nan 0.000 0.486 183 G N -0.405 108.378 108.800 -0.028 0.000 2.694 183 G HA2 0.488 4.447 3.960 -0.002 0.000 0.290 183 G HA3 0.488 4.447 3.960 -0.002 0.000 0.290 183 G C 0.260 175.109 174.900 -0.086 0.000 1.386 183 G CA -0.253 44.883 45.100 0.060 0.000 0.872 183 G HN 0.680 nan 8.290 nan 0.000 0.475 184 S N -0.715 115.038 115.700 0.089 0.000 2.540 184 S HA 0.044 4.513 4.470 -0.002 0.000 0.218 184 S C 1.248 175.865 174.600 0.028 0.000 0.977 184 S CA 0.098 58.312 58.200 0.024 0.000 0.918 184 S CB -0.183 63.068 63.200 0.084 0.000 0.806 184 S HN 0.779 nan 8.310 nan 0.000 0.496 185 W N 1.200 122.480 121.300 -0.032 0.000 2.770 185 W HA 0.306 4.965 4.660 -0.001 0.000 0.256 185 W C 0.603 177.098 176.519 -0.040 0.000 1.291 185 W CA -0.007 57.313 57.345 -0.041 0.000 1.396 185 W CB -0.551 28.873 29.460 -0.060 0.000 1.114 185 W HN 0.104 nan 8.180 nan 0.000 0.637 186 L N 1.102 122.009 121.223 -0.526 0.000 2.313 186 L HA 0.083 4.422 4.340 -0.002 0.000 0.214 186 L C 0.476 177.252 176.870 -0.157 0.000 1.119 186 L CA 0.679 55.297 54.840 -0.369 0.000 0.809 186 L CB -0.600 41.193 42.059 -0.443 0.000 0.933 186 L HN -0.125 nan 8.230 nan 0.000 0.449 187 V N 1.299 121.140 119.914 -0.123 0.000 2.320 187 V HA 0.350 4.469 4.120 -0.002 0.000 0.268 187 V C -2.376 173.702 176.094 -0.027 0.000 1.021 187 V CA -1.337 60.928 62.300 -0.059 0.000 0.813 187 V CB 0.890 32.682 31.823 -0.051 0.000 1.054 187 V HN -0.015 nan 8.190 nan 0.000 0.444 188 P HA 0.379 nan 4.420 nan 0.000 0.284 188 P C 0.790 178.079 177.300 -0.017 0.000 1.253 188 P CA -0.329 62.773 63.100 0.004 0.000 0.800 188 P CB 1.791 33.500 31.700 0.015 0.000 0.961 189 A N 3.411 126.227 122.820 -0.006 0.000 1.892 189 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 189 A C 1.674 179.237 177.584 -0.035 0.000 1.188 189 A CA 2.129 54.159 52.037 -0.011 0.000 0.631 189 A CB -1.384 17.617 19.000 0.002 0.000 0.822 189 A HN 0.702 nan 8.150 nan 0.000 0.447 190 D N 0.008 120.387 120.400 -0.035 0.000 2.219 190 D HA -0.005 4.634 4.640 -0.002 0.000 0.205 190 D C 1.865 178.109 176.300 -0.093 0.000 0.970 190 D CA 1.190 55.159 54.000 -0.051 0.000 0.851 190 D CB -0.300 40.479 40.800 -0.034 0.000 0.943 190 D HN 0.446 nan 8.370 nan 0.000 0.488 191 A N 0.687 123.446 122.820 -0.102 0.000 1.929 191 A HA -0.028 4.292 4.320 -0.002 0.000 0.216 191 A C 2.203 179.625 177.584 -0.269 0.000 1.176 191 A CA 0.480 52.418 52.037 -0.164 0.000 0.628 191 A CB -0.523 18.401 19.000 -0.126 0.000 0.816 191 A HN 0.149 nan 8.150 nan 0.000 0.444 192 L N 0.310 121.406 121.223 -0.213 0.000 1.961 192 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 192 L C 2.507 179.112 176.870 -0.441 0.000 1.072 192 L CA 2.633 57.306 54.840 -0.279 0.000 0.749 192 L CB -1.015 40.987 42.059 -0.094 0.000 0.889 192 L HN 0.690 nan 8.230 nan 0.000 0.432 193 E N -0.296 119.784 120.200 -0.200 0.000 2.164 193 E HA -0.297 4.052 4.350 -0.002 0.000 0.206 193 E C 1.505 178.000 176.600 -0.174 0.000 1.032 193 E CA 2.155 58.492 56.400 -0.106 0.000 0.832 193 E CB -0.325 29.350 29.700 -0.042 0.000 0.742 193 E HN 0.454 nan 8.360 nan 0.000 0.460 194 A N -0.319 122.355 122.820 -0.244 0.000 2.387 194 A HA 0.448 4.767 4.320 -0.002 0.000 0.234 194 A C 1.633 179.017 177.584 -0.334 0.000 1.253 194 A CA 0.466 52.375 52.037 -0.213 0.000 0.894 194 A CB -0.371 18.537 19.000 -0.154 0.000 0.963 194 A HN 0.624 nan 8.150 nan 0.000 0.508 195 G N 0.235 108.684 108.800 -0.585 0.000 2.402 195 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.300 195 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.300 195 G C -0.025 174.233 174.900 -1.070 0.000 0.987 195 G CA 0.812 45.332 45.100 -0.966 0.000 0.881 195 G HN 0.540 nan 8.290 nan 0.000 0.512 196 D N -0.735 119.258 120.400 -0.679 0.000 2.741 196 D HA 0.450 5.089 4.640 -0.002 0.000 0.233 196 D C 1.517 177.600 176.300 -0.362 0.000 1.160 196 D CA -0.596 53.142 54.000 -0.437 0.000 1.003 196 D CB -0.221 40.452 40.800 -0.212 0.000 1.064 196 D HN 0.492 nan 8.370 nan 0.000 0.503 197 Y N 0.448 120.720 120.300 -0.046 0.000 2.298 197 Y HA -0.302 4.248 4.550 -0.000 0.000 0.287 197 Y C 2.218 178.104 175.900 -0.023 0.000 1.164 197 Y CA 0.895 58.974 58.100 -0.035 0.000 1.229 197 Y CB -0.485 37.959 38.460 -0.027 0.000 0.977 197 Y HN 0.366 nan 8.280 nan 0.000 0.538 198 D N 1.064 121.512 120.400 0.080 0.000 2.154 198 D HA -0.310 4.329 4.640 -0.002 0.000 0.190 198 D C 2.024 178.341 176.300 0.028 0.000 1.003 198 D CA 1.871 55.899 54.000 0.046 0.000 0.849 198 D CB -0.745 40.068 40.800 0.023 0.000 0.942 198 D HN 0.414 nan 8.370 nan 0.000 0.446 199 R N 0.482 120.980 120.500 -0.003 0.000 2.092 199 R HA -0.025 4.314 4.340 -0.002 0.000 0.231 199 R C 2.724 179.027 176.300 0.006 0.000 1.119 199 R CA 0.530 56.627 56.100 -0.005 0.000 0.970 199 R CB -0.177 30.104 30.300 -0.032 0.000 0.864 199 R HN 0.193 nan 8.270 nan 0.000 0.440 200 I N 0.214 120.791 120.570 0.011 0.000 2.142 200 I HA -0.274 3.895 4.170 -0.002 0.000 0.240 200 I C 2.085 178.214 176.117 0.020 0.000 1.078 200 I CA 1.644 62.955 61.300 0.018 0.000 1.343 200 I CB -0.287 37.745 38.000 0.054 0.000 1.046 200 I HN 0.203 nan 8.210 nan 0.000 0.405 201 T N 1.110 115.689 114.554 0.042 0.000 2.649 201 T HA -0.286 4.063 4.350 -0.002 0.000 0.268 201 T C 1.749 176.462 174.700 0.022 0.000 1.036 201 T CA 2.326 64.444 62.100 0.030 0.000 1.157 201 T CB -0.289 68.603 68.868 0.039 0.000 0.861 201 T HN 0.354 nan 8.240 nan 0.000 0.445 202 K N 1.572 121.988 120.400 0.027 0.000 2.076 202 K HA 0.167 4.486 4.320 -0.002 0.000 0.204 202 K C 2.080 178.704 176.600 0.040 0.000 1.051 202 K CA 1.037 57.343 56.287 0.032 0.000 0.949 202 K CB -1.117 31.403 32.500 0.033 0.000 0.726 202 K HN 0.256 nan 8.250 nan 0.000 0.443 203 L N 0.573 121.819 121.223 0.038 0.000 2.129 203 L HA -0.203 4.136 4.340 -0.002 0.000 0.212 203 L C 2.528 179.409 176.870 0.018 0.000 1.087 203 L CA 1.389 56.263 54.840 0.056 0.000 0.757 203 L CB -0.531 41.549 42.059 0.035 0.000 0.896 203 L HN 0.496 nan 8.230 nan 0.000 0.434 204 A N -0.157 122.652 122.820 -0.018 0.000 1.855 204 A HA -0.206 4.113 4.320 -0.002 0.000 0.213 204 A C 2.349 179.940 177.584 0.011 0.000 1.195 204 A CA 1.313 53.325 52.037 -0.042 0.000 0.610 204 A CB -0.505 18.466 19.000 -0.048 0.000 0.837 204 A HN 0.337 nan 8.150 nan 0.000 0.444 205 R N 0.234 120.750 120.500 0.026 0.000 2.103 205 R HA -0.202 4.137 4.340 -0.002 0.000 0.242 205 R C 1.890 178.233 176.300 0.073 0.000 1.142 205 R CA 2.049 58.175 56.100 0.043 0.000 0.960 205 R CB -0.340 29.983 30.300 0.039 0.000 0.858 205 R HN 0.679 nan 8.270 nan 0.000 0.439 206 E N -0.246 120.005 120.200 0.086 0.000 2.150 206 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 206 E C 1.953 178.659 176.600 0.177 0.000 0.985 206 E CA 0.927 57.398 56.400 0.119 0.000 0.814 206 E CB -0.071 29.702 29.700 0.121 0.000 0.752 206 E HN 0.514 nan 8.360 nan 0.000 0.466 207 A N 1.103 124.029 122.820 0.177 0.000 1.873 207 A HA -0.137 4.182 4.320 -0.002 0.000 0.215 207 A C 2.511 180.267 177.584 0.287 0.000 1.186 207 A CA 1.198 53.375 52.037 0.234 0.000 0.616 207 A CB -0.625 18.418 19.000 0.072 0.000 0.823 207 A HN 0.121 nan 8.150 nan 0.000 0.442 208 V N -0.285 119.729 119.914 0.167 0.000 2.515 208 V HA -0.189 3.930 4.120 -0.002 0.000 0.250 208 V C 2.469 178.649 176.094 0.142 0.000 1.058 208 V CA 2.290 64.677 62.300 0.144 0.000 1.064 208 V CB -0.719 31.151 31.823 0.079 0.000 0.675 208 V HN 0.569 nan 8.190 nan 0.000 0.461 209 E N 1.093 121.376 120.200 0.137 0.000 2.033 209 E HA 0.001 4.350 4.350 -0.002 0.000 0.189 209 E C 2.267 178.947 176.600 0.134 0.000 0.979 209 E CA 1.113 57.580 56.400 0.111 0.000 0.802 209 E CB -0.793 28.962 29.700 0.092 0.000 0.763 209 E HN 0.469 nan 8.360 nan 0.000 0.449 210 G N -0.232 108.688 108.800 0.201 0.000 2.615 210 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.213 210 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.213 210 G C 1.032 176.053 174.900 0.202 0.000 1.135 210 G CA 0.701 45.945 45.100 0.239 0.000 0.772 210 G HN 0.311 nan 8.290 nan 0.000 0.542 211 A N -0.739 122.180 122.820 0.165 0.000 2.415 211 A HA 0.518 4.837 4.320 -0.002 0.000 0.248 211 A C 1.059 178.621 177.584 -0.036 0.000 1.299 211 A CA 0.043 52.074 52.037 -0.009 0.000 0.899 211 A CB 0.124 19.187 19.000 0.105 0.000 0.997 211 A HN 0.358 nan 8.150 nan 0.000 0.506 212 K N -1.981 118.414 120.400 -0.008 0.000 2.400 212 K HA 0.866 5.185 4.320 -0.002 0.000 0.249 212 K C -0.938 175.653 176.600 -0.015 0.000 1.069 212 K CA -0.713 55.571 56.287 -0.006 0.000 0.965 212 K CB 0.811 33.321 32.500 0.015 0.000 1.365 212 K HN 0.124 nan 8.250 nan 0.000 0.539 213 L N 0.000 121.219 121.223 -0.007 0.000 2.949 213 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 213 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 213 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 213 L HN 0.000 nan 8.230 nan 0.000 0.502