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 1dxq_1_A DATA FIRST_RESID 1 DATA SEQUENCE AARRALIVLA HSEKTSFNYA MKEAAVEALK KRGWEVLESD LYAMNFNPII DATA SEQUENCE SRNDITGELK DSKNFQYPSE SSLAYKEGRL SPDIVAEHKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVL VAGFAYTYAA MYDNGPFQNK KTLLSITTGG DATA SEQUENCE SGSMYSLQGV HGDMNVILWP IQSGILRFCG FQVLEPQLVY SIGHTPPDAR DATA SEQUENCE MQILEGWKKR LETVWEETPL YFAPSSLFDL NFQAGFLLMK EVQEEQKKNK DATA SEQUENCE FGLSVGHHLG KSIPADNQIK ARK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.134 177.584 -0.749 0.000 1.274 1 A CA 0.000 51.853 52.037 -0.306 0.000 0.836 1 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 2 A N 0.400 122.761 122.820 -0.764 0.000 2.304 2 A HA 0.841 5.158 4.320 -0.006 0.000 0.301 2 A C 0.679 177.532 177.584 -1.219 0.000 1.132 2 A CA -0.137 51.081 52.037 -1.365 0.000 0.819 2 A CB 0.716 18.926 19.000 -1.316 0.000 1.094 2 A HN 0.367 nan 8.150 nan 0.000 0.492 3 R N 0.333 119.926 120.500 -1.512 0.000 2.939 3 R HA 0.264 4.601 4.340 -0.006 0.000 0.092 3 R C -0.565 175.589 176.300 -0.244 0.000 0.560 3 R CA -0.292 55.394 56.100 -0.690 0.000 0.371 3 R CB -0.132 29.893 30.300 -0.458 0.000 0.313 3 R HN 0.789 nan 8.270 nan 0.000 0.321 4 R N 0.387 120.867 120.500 -0.034 0.000 2.428 4 R HA 0.732 5.069 4.340 -0.006 0.000 0.294 4 R C -0.660 175.840 176.300 0.333 0.000 1.000 4 R CA -0.247 55.955 56.100 0.169 0.000 0.960 4 R CB 1.651 31.998 30.300 0.079 0.000 1.076 4 R HN 0.496 nan 8.270 nan 0.000 0.475 5 A N 2.673 125.649 122.820 0.260 0.000 2.449 5 A HA 0.535 4.852 4.320 -0.006 0.000 0.302 5 A C -1.714 175.870 177.584 0.000 0.000 1.048 5 A CA -0.678 51.420 52.037 0.102 0.000 0.708 5 A CB 1.499 20.422 19.000 -0.128 0.000 1.274 5 A HN 0.505 nan 8.150 nan 0.000 0.410 6 L N 2.639 123.834 121.223 -0.048 0.000 2.307 6 L HA 0.749 5.086 4.340 -0.006 0.000 0.284 6 L C -1.062 175.676 176.870 -0.220 0.000 1.023 6 L CA -0.387 54.392 54.840 -0.101 0.000 0.810 6 L CB 0.923 42.941 42.059 -0.068 0.000 1.231 6 L HN 0.567 nan 8.230 nan 0.000 0.423 7 I N 6.009 126.450 120.570 -0.216 0.000 2.382 7 I HA 0.360 4.526 4.170 -0.006 0.000 0.285 7 I C -0.867 175.076 176.117 -0.291 0.000 1.007 7 I CA -0.826 60.322 61.300 -0.253 0.000 1.142 7 I CB 1.797 39.692 38.000 -0.175 0.000 1.289 7 I HN 0.262 nan 8.210 nan 0.000 0.453 8 V N 7.090 126.748 119.914 -0.426 0.000 2.370 8 V HA 0.368 4.484 4.120 -0.006 0.000 0.279 8 V C -0.234 175.732 176.094 -0.214 0.000 1.029 8 V CA -0.603 61.436 62.300 -0.434 0.000 0.870 8 V CB 1.690 33.062 31.823 -0.752 0.000 0.984 8 V HN 0.432 nan 8.190 nan 0.000 0.451 9 L N 4.827 125.972 121.223 -0.130 0.000 2.329 9 L HA 0.883 5.220 4.340 -0.006 0.000 0.279 9 L C 0.230 177.147 176.870 0.079 0.000 1.014 9 L CA -0.227 54.619 54.840 0.010 0.000 0.814 9 L CB 1.696 43.781 42.059 0.043 0.000 1.257 9 L HN 0.693 nan 8.230 nan 0.000 0.424 10 A N 4.644 127.569 122.820 0.175 0.000 2.938 10 A HA 0.568 4.885 4.320 -0.006 0.000 0.344 10 A C -1.007 176.755 177.584 0.296 0.000 1.142 10 A CA -0.286 51.907 52.037 0.259 0.000 0.841 10 A CB -0.453 18.643 19.000 0.161 0.000 1.083 10 A HN 0.762 nan 8.150 nan 0.000 0.479 11 H N 0.885 120.013 119.070 0.098 0.000 3.137 11 H HA 0.199 4.752 4.556 -0.006 0.000 0.336 11 H C 0.734 175.777 175.328 -0.476 0.000 1.055 11 H CA 0.294 56.206 56.048 -0.227 0.000 1.349 11 H CB 2.221 31.949 29.762 -0.057 0.000 1.939 11 H HN 0.472 nan 8.280 nan 0.000 0.487 12 S N 2.752 117.824 115.700 -1.047 0.000 2.406 12 S HA -0.016 4.451 4.470 -0.006 0.000 0.228 12 S C 0.343 174.853 174.600 -0.149 0.000 1.020 12 S CA 0.388 58.172 58.200 -0.693 0.000 0.965 12 S CB 0.267 63.000 63.200 -0.778 0.000 0.798 12 S HN 0.462 nan 8.310 nan 0.000 0.488 13 E N 1.401 121.663 120.200 0.104 0.000 2.249 13 E HA 0.354 4.701 4.350 -0.006 0.000 0.280 13 E C 0.106 176.613 176.600 -0.155 0.000 1.016 13 E CA -0.345 56.077 56.400 0.036 0.000 0.830 13 E CB 1.573 31.345 29.700 0.120 0.000 1.081 13 E HN 0.374 nan 8.360 nan 0.000 0.395 14 K N 0.972 121.161 120.400 -0.351 0.000 2.459 14 K HA -0.028 4.288 4.320 -0.006 0.000 0.193 14 K C 1.011 177.364 176.600 -0.413 0.000 1.030 14 K CA 0.768 56.577 56.287 -0.797 0.000 1.026 14 K CB 0.271 32.331 32.500 -0.732 0.000 0.809 14 K HN 0.484 nan 8.250 nan 0.000 0.504 15 T N -1.743 112.694 114.554 -0.195 0.000 3.122 15 T HA 0.106 4.452 4.350 -0.006 0.000 0.250 15 T C 0.508 175.177 174.700 -0.051 0.000 1.067 15 T CA -0.313 61.739 62.100 -0.081 0.000 0.966 15 T CB 0.015 68.857 68.868 -0.043 0.000 1.002 15 T HN 0.101 nan 8.240 nan 0.000 0.542 16 S N 0.057 115.678 115.700 -0.132 0.000 2.652 16 S HA 0.520 4.987 4.470 -0.006 0.000 0.270 16 S C 0.552 175.105 174.600 -0.079 0.000 1.243 16 S CA -0.891 57.203 58.200 -0.176 0.000 0.999 16 S CB 0.703 63.483 63.200 -0.701 0.000 0.973 16 S HN 0.117 nan 8.310 nan 0.000 0.544 17 F N 1.550 121.403 119.950 -0.160 0.000 2.325 17 F HA 0.019 4.543 4.527 -0.006 0.000 0.299 17 F C 2.070 177.783 175.800 -0.145 0.000 1.090 17 F CA 1.224 59.156 58.000 -0.114 0.000 1.392 17 F CB -0.448 38.490 39.000 -0.103 0.000 1.053 17 F HN 0.596 nan 8.300 nan 0.000 0.521 18 N N -0.662 117.941 118.700 -0.162 0.000 2.223 18 N HA -0.250 4.487 4.740 -0.006 0.000 0.185 18 N C 1.747 177.142 175.510 -0.191 0.000 1.016 18 N CA 1.272 54.200 53.050 -0.204 0.000 0.863 18 N CB -0.538 37.849 38.487 -0.168 0.000 0.983 18 N HN 0.404 nan 8.380 nan 0.000 0.429 19 Y N 1.477 121.578 120.300 -0.331 0.000 2.286 19 Y HA 0.021 4.568 4.550 -0.006 0.000 0.293 19 Y C 2.273 178.040 175.900 -0.222 0.000 1.124 19 Y CA 1.033 58.998 58.100 -0.225 0.000 1.178 19 Y CB -0.352 37.993 38.460 -0.191 0.000 1.010 19 Y HN 0.030 nan 8.280 nan 0.000 0.536 20 A N 0.439 123.138 122.820 -0.203 0.000 1.851 20 A HA -0.239 4.077 4.320 -0.006 0.000 0.216 20 A C 2.215 179.569 177.584 -0.383 0.000 1.195 20 A CA 2.134 53.979 52.037 -0.321 0.000 0.622 20 A CB -0.864 17.841 19.000 -0.492 0.000 0.831 20 A HN 0.432 nan 8.150 nan 0.000 0.444 21 M N -0.423 118.855 119.600 -0.536 0.000 2.255 21 M HA -0.174 4.303 4.480 -0.006 0.000 0.259 21 M C 2.051 178.315 176.300 -0.059 0.000 1.071 21 M CA 1.643 56.740 55.300 -0.338 0.000 1.074 21 M CB -0.975 31.329 32.600 -0.494 0.000 1.384 21 M HN 0.462 nan 8.290 nan 0.000 0.415 22 K N 0.519 120.795 120.400 -0.207 0.000 1.991 22 K HA -0.125 4.192 4.320 -0.006 0.000 0.207 22 K C 1.718 178.173 176.600 -0.242 0.000 1.045 22 K CA 1.133 57.293 56.287 -0.212 0.000 0.937 22 K CB -0.044 32.234 32.500 -0.369 0.000 0.720 22 K HN 0.210 nan 8.250 nan 0.000 0.438 23 E N 0.876 120.859 120.200 -0.361 0.000 2.085 23 E HA -0.175 4.172 4.350 -0.006 0.000 0.194 23 E C 1.991 178.480 176.600 -0.185 0.000 0.994 23 E CA 1.170 57.399 56.400 -0.284 0.000 0.801 23 E CB -0.423 29.107 29.700 -0.283 0.000 0.743 23 E HN 0.379 nan 8.360 nan 0.000 0.453 24 A N 1.907 124.643 122.820 -0.140 0.000 1.869 24 A HA -0.232 4.084 4.320 -0.006 0.000 0.218 24 A C 2.510 179.954 177.584 -0.234 0.000 1.203 24 A CA 2.936 54.905 52.037 -0.113 0.000 0.638 24 A CB -1.032 17.989 19.000 0.035 0.000 0.831 24 A HN 0.308 nan 8.150 nan 0.000 0.450 25 A N -0.873 121.788 122.820 -0.265 0.000 1.873 25 A HA -0.084 4.232 4.320 -0.006 0.000 0.218 25 A C 2.287 179.660 177.584 -0.351 0.000 1.193 25 A CA 2.195 53.941 52.037 -0.486 0.000 0.629 25 A CB -1.250 17.588 19.000 -0.269 0.000 0.826 25 A HN 0.518 nan 8.150 nan 0.000 0.447 26 V N 0.258 120.029 119.914 -0.238 0.000 2.231 26 V HA -0.349 3.767 4.120 -0.006 0.000 0.248 26 V C 2.631 178.622 176.094 -0.172 0.000 1.054 26 V CA 2.611 64.795 62.300 -0.194 0.000 1.015 26 V CB -0.843 30.884 31.823 -0.160 0.000 0.638 26 V HN 0.848 nan 8.190 nan 0.000 0.444 27 E N 0.204 120.309 120.200 -0.160 0.000 2.070 27 E HA -0.287 4.060 4.350 -0.006 0.000 0.197 27 E C 2.165 178.683 176.600 -0.137 0.000 1.004 27 E CA 1.771 58.096 56.400 -0.125 0.000 0.805 27 E CB -0.296 29.337 29.700 -0.112 0.000 0.744 27 E HN 0.553 nan 8.360 nan 0.000 0.451 28 A N 1.328 124.026 122.820 -0.203 0.000 1.841 28 A HA -0.182 4.135 4.320 -0.006 0.000 0.216 28 A C 2.207 179.673 177.584 -0.196 0.000 1.199 28 A CA 1.540 53.444 52.037 -0.222 0.000 0.621 28 A CB -0.798 17.989 19.000 -0.355 0.000 0.835 28 A HN 0.350 nan 8.150 nan 0.000 0.445 29 L N -0.058 120.989 121.223 -0.294 0.000 2.043 29 L HA -0.207 4.129 4.340 -0.006 0.000 0.212 29 L C 2.359 179.239 176.870 0.016 0.000 1.075 29 L CA 2.198 56.855 54.840 -0.304 0.000 0.752 29 L CB -1.413 40.331 42.059 -0.526 0.000 0.891 29 L HN 0.457 nan 8.230 nan 0.000 0.432 30 K N -0.218 120.170 120.400 -0.020 0.000 2.032 30 K HA -0.205 4.112 4.320 -0.006 0.000 0.209 30 K C 2.090 178.714 176.600 0.040 0.000 1.048 30 K CA 1.407 57.713 56.287 0.031 0.000 0.927 30 K CB -0.118 32.374 32.500 -0.013 0.000 0.712 30 K HN 0.283 nan 8.250 nan 0.000 0.441 31 K N 0.374 120.778 120.400 0.007 0.000 2.103 31 K HA -0.097 4.219 4.320 -0.006 0.000 0.207 31 K C 1.529 178.154 176.600 0.041 0.000 1.048 31 K CA 0.997 57.290 56.287 0.009 0.000 0.930 31 K CB 0.036 32.527 32.500 -0.015 0.000 0.716 31 K HN 0.014 nan 8.250 nan 0.000 0.444 32 R N 0.117 120.674 120.500 0.096 0.000 2.404 32 R HA 0.045 4.381 4.340 -0.006 0.000 0.236 32 R C 0.787 177.169 176.300 0.136 0.000 1.044 32 R CA 0.619 56.809 56.100 0.150 0.000 1.133 32 R CB -0.354 30.105 30.300 0.264 0.000 1.142 32 R HN 0.477 nan 8.270 nan 0.000 0.512 33 G N 0.485 109.338 108.800 0.087 0.000 2.168 33 G HA2 -0.272 3.685 3.960 -0.006 0.000 0.257 33 G HA3 -0.272 3.685 3.960 -0.006 0.000 0.257 33 G C -0.105 174.794 174.900 -0.001 0.000 0.997 33 G CA 0.328 45.435 45.100 0.013 0.000 0.708 33 G HN 0.341 nan 8.290 nan 0.000 0.520 34 W N -0.238 121.012 121.300 -0.084 0.000 1.966 34 W HA 0.600 5.256 4.660 -0.006 0.000 0.367 34 W C 0.947 177.419 176.519 -0.079 0.000 1.451 34 W CA -0.053 57.235 57.345 -0.094 0.000 1.538 34 W CB 0.511 29.909 29.460 -0.103 0.000 1.251 34 W HN 0.122 nan 8.180 nan 0.000 0.671 35 E N 0.740 121.081 120.200 0.235 0.000 2.235 35 E HA 0.353 4.699 4.350 -0.006 0.000 0.252 35 E C -1.622 175.050 176.600 0.120 0.000 0.886 35 E CA -0.370 56.098 56.400 0.113 0.000 0.767 35 E CB 1.067 30.797 29.700 0.051 0.000 1.205 35 E HN 0.130 nan 8.360 nan 0.000 0.421 36 V N 5.743 125.695 119.914 0.063 0.000 2.465 36 V HA 0.349 4.466 4.120 -0.006 0.000 0.279 36 V C 0.204 176.299 176.094 0.002 0.000 1.045 36 V CA -0.459 61.848 62.300 0.012 0.000 0.938 36 V CB 1.095 32.891 31.823 -0.045 0.000 0.986 36 V HN 0.626 nan 8.190 nan 0.000 0.467 37 L N 4.989 126.209 121.223 -0.005 0.000 2.334 37 L HA 0.654 4.991 4.340 -0.006 0.000 0.276 37 L C -0.131 176.718 176.870 -0.035 0.000 1.014 37 L CA -0.426 54.414 54.840 -0.001 0.000 0.815 37 L CB 1.926 44.001 42.059 0.026 0.000 1.268 37 L HN 0.680 nan 8.230 nan 0.000 0.428 38 E N 1.528 121.711 120.200 -0.029 0.000 2.288 38 E HA 0.453 4.799 4.350 -0.006 0.000 0.268 38 E C -1.178 175.396 176.600 -0.044 0.000 0.885 38 E CA -0.733 55.633 56.400 -0.056 0.000 0.767 38 E CB 2.305 31.975 29.700 -0.051 0.000 1.220 38 E HN 0.304 nan 8.360 nan 0.000 0.427 39 S N 1.654 117.296 115.700 -0.098 0.000 2.112 39 S HA 0.062 4.529 4.470 -0.006 0.000 0.151 39 S C -0.896 173.631 174.600 -0.122 0.000 1.723 39 S CA -0.594 57.539 58.200 -0.110 0.000 1.263 39 S CB 0.095 63.173 63.200 -0.203 0.000 1.194 39 S HN 0.446 nan 8.310 nan 0.000 0.419 40 D N 2.884 123.271 120.400 -0.023 0.000 2.398 40 D HA 0.116 4.753 4.640 -0.006 0.000 0.250 40 D C 1.304 177.642 176.300 0.063 0.000 1.287 40 D CA -0.133 53.892 54.000 0.042 0.000 0.992 40 D CB 0.177 41.045 40.800 0.114 0.000 1.071 40 D HN 0.372 nan 8.370 nan 0.000 0.514 41 L N 3.213 124.442 121.223 0.009 0.000 1.990 41 L HA -0.279 4.057 4.340 -0.006 0.000 0.213 41 L C 1.796 178.732 176.870 0.111 0.000 1.072 41 L CA 1.264 56.119 54.840 0.025 0.000 0.755 41 L CB -0.611 41.395 42.059 -0.088 0.000 0.889 41 L HN 0.459 nan 8.230 nan 0.000 0.432 42 Y N -0.097 120.244 120.300 0.070 0.000 2.181 42 Y HA -0.260 4.286 4.550 -0.006 0.000 0.288 42 Y C 2.628 178.571 175.900 0.072 0.000 1.146 42 Y CA 1.389 59.532 58.100 0.071 0.000 1.164 42 Y CB -0.550 37.942 38.460 0.052 0.000 0.982 42 Y HN 0.150 nan 8.280 nan 0.000 0.515 43 A N 0.072 123.030 122.820 0.230 0.000 1.835 43 A HA -0.259 4.057 4.320 -0.006 0.000 0.215 43 A C 2.147 179.805 177.584 0.125 0.000 1.199 43 A CA 2.121 54.250 52.037 0.152 0.000 0.615 43 A CB -0.961 18.120 19.000 0.135 0.000 0.838 43 A HN 0.450 nan 8.150 nan 0.000 0.444 44 M N -0.872 118.805 119.600 0.130 0.000 2.521 44 M HA -0.113 4.363 4.480 -0.006 0.000 0.260 44 M C 0.512 176.891 176.300 0.131 0.000 1.068 44 M CA 1.202 56.583 55.300 0.135 0.000 1.060 44 M CB -0.783 31.925 32.600 0.180 0.000 1.398 44 M HN 0.592 nan 8.290 nan 0.000 0.473 45 N N -0.240 118.528 118.700 0.114 0.000 2.735 45 N HA -0.210 4.526 4.740 -0.006 0.000 0.248 45 N C -0.380 175.169 175.510 0.065 0.000 1.083 45 N CA -0.373 52.714 53.050 0.062 0.000 0.703 45 N CB -0.849 37.662 38.487 0.041 0.000 1.005 45 N HN 0.288 nan 8.380 nan 0.000 0.550 46 F N 1.789 121.725 119.950 -0.024 0.000 2.629 46 F HA 0.053 4.576 4.527 -0.006 0.000 0.369 46 F C 0.829 176.611 175.800 -0.029 0.000 1.125 46 F CA 0.009 58.010 58.000 0.001 0.000 1.330 46 F CB 0.353 39.379 39.000 0.042 0.000 1.071 46 F HN 0.093 nan 8.300 nan 0.000 0.595 47 N N 7.409 125.588 118.700 -0.869 0.000 2.408 47 N HA 0.251 4.988 4.740 -0.006 0.000 0.257 47 N C -2.004 173.143 175.510 -0.604 0.000 1.064 47 N CA -2.290 50.402 53.050 -0.597 0.000 0.952 47 N CB 1.116 39.318 38.487 -0.475 0.000 1.093 47 N HN 0.318 nan 8.380 nan 0.000 0.490 48 P HA 0.048 nan 4.420 nan 0.000 0.220 48 P C 0.362 177.638 177.300 -0.040 0.000 1.154 48 P CA 0.553 63.646 63.100 -0.012 0.000 0.830 48 P CB 0.674 32.379 31.700 0.008 0.000 0.803 49 I N 1.083 121.601 120.570 -0.087 0.000 2.588 49 I HA 0.090 4.257 4.170 -0.006 0.000 0.283 49 I C 1.049 177.101 176.117 -0.110 0.000 1.119 49 I CA -0.437 60.813 61.300 -0.083 0.000 1.419 49 I CB 0.743 38.697 38.000 -0.076 0.000 1.394 49 I HN -0.128 nan 8.210 nan 0.000 0.562 50 I N 6.147 126.634 120.570 -0.138 0.000 2.353 50 I HA 0.301 4.468 4.170 -0.006 0.000 0.293 50 I C 0.040 176.031 176.117 -0.210 0.000 0.992 50 I CA 0.423 61.577 61.300 -0.244 0.000 1.268 50 I CB 0.775 38.521 38.000 -0.423 0.000 1.387 50 I HN 0.814 nan 8.210 nan 0.000 0.478 51 S N 5.945 121.577 115.700 -0.113 0.000 2.643 51 S HA 0.375 4.842 4.470 -0.006 0.000 0.270 51 S C 0.140 174.840 174.600 0.167 0.000 1.166 51 S CA -1.100 57.108 58.200 0.012 0.000 0.815 51 S CB 1.293 64.471 63.200 -0.036 0.000 1.139 51 S HN 0.712 nan 8.310 nan 0.000 0.472 52 R N 0.315 120.812 120.500 -0.004 0.000 2.362 52 R HA 0.122 4.459 4.340 -0.006 0.000 0.204 52 R C -0.209 176.065 176.300 -0.042 0.000 1.088 52 R CA 0.622 56.640 56.100 -0.137 0.000 1.121 52 R CB -1.128 28.723 30.300 -0.749 0.000 0.954 52 R HN 0.506 nan 8.270 nan 0.000 0.478 53 N N 0.682 119.390 118.700 0.014 0.000 2.356 53 N HA -0.028 4.709 4.740 -0.006 0.000 0.178 53 N C 0.390 175.921 175.510 0.035 0.000 1.075 53 N CA 0.325 53.374 53.050 -0.002 0.000 0.889 53 N CB 0.301 38.771 38.487 -0.028 0.000 0.999 53 N HN 0.174 nan 8.380 nan 0.000 0.464 54 D N 0.132 120.598 120.400 0.110 0.000 2.350 54 D HA -0.008 4.628 4.640 -0.006 0.000 0.216 54 D C -0.065 176.290 176.300 0.091 0.000 0.968 54 D CA 0.717 54.792 54.000 0.124 0.000 0.894 54 D CB 0.318 41.282 40.800 0.274 0.000 0.909 54 D HN 0.226 nan 8.370 nan 0.000 0.520 55 I N 0.067 120.685 120.570 0.080 0.000 2.493 55 I HA 0.151 4.318 4.170 -0.006 0.000 0.298 55 I C 0.402 176.532 176.117 0.022 0.000 0.998 55 I CA -0.401 60.929 61.300 0.049 0.000 1.137 55 I CB 2.145 40.183 38.000 0.065 0.000 1.310 55 I HN -0.373 nan 8.210 nan 0.000 0.445 56 T N 3.385 117.946 114.554 0.012 0.000 2.925 56 T HA 0.737 5.084 4.350 -0.006 0.000 0.285 56 T C 0.256 174.956 174.700 0.001 0.000 1.021 56 T CA 0.029 62.130 62.100 0.001 0.000 1.042 56 T CB 1.495 70.361 68.868 -0.004 0.000 1.037 56 T HN 1.125 nan 8.240 nan 0.000 0.481 57 G N 2.549 111.347 108.800 -0.004 0.000 2.697 57 G HA2 -0.149 3.808 3.960 -0.006 0.000 0.240 57 G HA3 -0.149 3.808 3.960 -0.006 0.000 0.240 57 G C -0.722 174.179 174.900 0.001 0.000 1.346 57 G CA -0.432 44.666 45.100 -0.003 0.000 0.887 57 G HN 0.951 nan 8.290 nan 0.000 0.569 58 E N 0.007 120.209 120.200 0.002 0.000 2.585 58 E HA 0.266 4.612 4.350 -0.006 0.000 0.252 58 E C 1.151 177.763 176.600 0.020 0.000 0.981 58 E CA -0.566 55.838 56.400 0.007 0.000 0.943 58 E CB 0.385 30.088 29.700 0.005 0.000 0.923 58 E HN 0.443 nan 8.360 nan 0.000 0.486 59 L N 2.645 123.886 121.223 0.030 0.000 2.713 59 L HA -0.007 4.330 4.340 -0.006 0.000 0.245 59 L C 1.466 178.383 176.870 0.077 0.000 1.169 59 L CA 1.149 56.030 54.840 0.068 0.000 0.962 59 L CB -1.960 40.144 42.059 0.075 0.000 1.161 59 L HN 0.945 nan 8.230 nan 0.000 0.427 60 K N 0.469 120.895 120.400 0.043 0.000 10.248 60 K HA -0.331 3.986 4.320 -0.006 0.000 0.479 60 K C 0.363 176.987 176.600 0.041 0.000 0.461 60 K CA 2.360 58.666 56.287 0.032 0.000 1.712 60 K CB -0.942 31.572 32.500 0.024 0.000 0.800 60 K HN 0.299 nan 8.250 nan 0.000 1.182 61 D N 0.485 120.921 120.400 0.060 0.000 2.460 61 D HA 0.276 4.913 4.640 -0.006 0.000 0.268 61 D C -0.156 176.221 176.300 0.128 0.000 1.153 61 D CA 0.286 54.327 54.000 0.067 0.000 0.929 61 D CB 0.875 41.699 40.800 0.041 0.000 1.015 61 D HN 0.407 nan 8.370 nan 0.000 0.502 62 S N 1.643 117.409 115.700 0.111 0.000 2.803 62 S HA 0.101 4.568 4.470 -0.006 0.000 0.228 62 S C 1.315 175.974 174.600 0.097 0.000 0.953 62 S CA -0.190 58.082 58.200 0.121 0.000 0.983 62 S CB 0.385 63.610 63.200 0.041 0.000 0.784 62 S HN 0.141 nan 8.310 nan 0.000 0.498 63 K N 2.473 122.932 120.400 0.098 0.000 2.159 63 K HA 0.272 4.589 4.320 -0.006 0.000 0.210 63 K C 0.789 177.447 176.600 0.097 0.000 1.026 63 K CA 0.509 56.840 56.287 0.073 0.000 0.959 63 K CB -0.291 32.237 32.500 0.047 0.000 0.890 63 K HN 0.351 nan 8.250 nan 0.000 0.459 64 N N 0.936 119.689 118.700 0.090 0.000 3.209 64 N HA 0.076 4.813 4.740 -0.006 0.000 0.309 64 N C -1.225 174.350 175.510 0.109 0.000 1.384 64 N CA -0.375 52.724 53.050 0.081 0.000 1.173 64 N CB -0.502 38.007 38.487 0.037 0.000 1.460 64 N HN -0.011 nan 8.380 nan 0.000 0.534 65 F N 1.359 121.321 119.950 0.021 0.000 2.623 65 F HA 0.030 4.553 4.527 -0.005 0.000 0.383 65 F C 0.115 175.943 175.800 0.046 0.000 1.077 65 F CA 0.693 58.712 58.000 0.031 0.000 1.268 65 F CB 0.399 39.424 39.000 0.042 0.000 1.053 65 F HN 0.326 nan 8.300 nan 0.000 0.571 66 Q N 6.230 125.547 119.800 -0.805 0.000 2.275 66 Q HA 0.052 4.388 4.340 -0.006 0.000 0.266 66 Q C -0.204 175.293 176.000 -0.838 0.000 1.002 66 Q CA -0.662 54.785 55.803 -0.593 0.000 0.761 66 Q CB 1.586 30.163 28.738 -0.267 0.000 1.255 66 Q HN 0.890 nan 8.270 nan 0.000 0.446 67 Y N 4.812 124.677 120.300 -0.724 0.000 2.181 67 Y HA -0.139 4.407 4.550 -0.006 0.000 0.288 67 Y C -1.011 174.789 175.900 -0.168 0.000 1.146 67 Y CA 1.916 59.778 58.100 -0.397 0.000 1.164 67 Y CB -0.408 38.017 38.460 -0.059 0.000 0.982 67 Y HN 0.598 nan 8.280 nan 0.000 0.515 68 P HA -0.224 nan 4.420 nan 0.000 0.214 68 P C 1.956 179.186 177.300 -0.116 0.000 1.163 68 P CA 2.847 65.943 63.100 -0.006 0.000 0.889 68 P CB -0.230 31.502 31.700 0.053 0.000 0.790 69 S N -0.738 114.871 115.700 -0.153 0.000 2.345 69 S HA -0.145 4.321 4.470 -0.006 0.000 0.220 69 S C 1.926 176.425 174.600 -0.169 0.000 1.031 69 S CA 0.964 59.079 58.200 -0.140 0.000 0.996 69 S CB -1.333 61.789 63.200 -0.130 0.000 0.882 69 S HN 0.027 nan 8.310 nan 0.000 0.445 70 E N 1.863 121.910 120.200 -0.255 0.000 2.171 70 E HA -0.122 4.225 4.350 -0.006 0.000 0.197 70 E C 2.514 179.000 176.600 -0.190 0.000 0.997 70 E CA 1.543 57.828 56.400 -0.192 0.000 0.810 70 E CB -0.450 29.131 29.700 -0.197 0.000 0.738 70 E HN 0.842 nan 8.360 nan 0.000 0.467 71 S N 0.220 115.713 115.700 -0.344 0.000 2.404 71 S HA -0.068 4.398 4.470 -0.006 0.000 0.223 71 S C 2.195 176.749 174.600 -0.076 0.000 1.040 71 S CA 0.961 58.985 58.200 -0.293 0.000 0.957 71 S CB -0.221 62.619 63.200 -0.599 0.000 0.826 71 S HN 0.228 nan 8.310 nan 0.000 0.491 72 S N 2.209 117.869 115.700 -0.066 0.000 2.419 72 S HA 0.063 4.529 4.470 -0.006 0.000 0.233 72 S C 1.876 176.520 174.600 0.073 0.000 1.016 72 S CA 0.737 58.947 58.200 0.018 0.000 0.974 72 S CB -0.746 62.434 63.200 -0.034 0.000 0.786 72 S HN 0.443 nan 8.310 nan 0.000 0.492 73 L N 1.545 122.773 121.223 0.008 0.000 2.095 73 L HA 0.190 4.527 4.340 -0.006 0.000 0.204 73 L C 2.711 179.593 176.870 0.019 0.000 1.080 73 L CA 1.870 56.714 54.840 0.007 0.000 0.759 73 L CB -1.643 40.403 42.059 -0.022 0.000 0.914 73 L HN 0.440 nan 8.230 nan 0.000 0.439 74 A N -0.854 121.978 122.820 0.020 0.000 1.972 74 A HA -0.299 4.017 4.320 -0.006 0.000 0.219 74 A C 2.126 179.745 177.584 0.058 0.000 1.169 74 A CA 1.584 53.636 52.037 0.025 0.000 0.635 74 A CB -0.930 18.082 19.000 0.020 0.000 0.810 74 A HN 0.611 nan 8.150 nan 0.000 0.446 75 Y N 1.002 121.290 120.300 -0.020 0.000 2.089 75 Y HA -0.214 4.333 4.550 -0.005 0.000 0.282 75 Y C 2.188 178.088 175.900 0.000 0.000 1.139 75 Y CA 2.304 60.406 58.100 0.003 0.000 1.123 75 Y CB -0.454 38.018 38.460 0.019 0.000 0.980 75 Y HN 0.292 nan 8.280 nan 0.000 0.493 76 K N 0.049 120.372 120.400 -0.128 0.000 2.103 76 K HA -0.189 4.127 4.320 -0.006 0.000 0.207 76 K C 1.666 178.164 176.600 -0.170 0.000 1.048 76 K CA 1.852 58.019 56.287 -0.200 0.000 0.930 76 K CB -0.220 32.253 32.500 -0.046 0.000 0.716 76 K HN 0.460 nan 8.250 nan 0.000 0.444 77 E N -0.036 120.103 120.200 -0.101 0.000 2.445 77 E HA 0.023 4.369 4.350 -0.006 0.000 0.189 77 E C 0.492 177.041 176.600 -0.085 0.000 1.069 77 E CA 0.031 56.385 56.400 -0.076 0.000 0.871 77 E CB 0.233 29.909 29.700 -0.040 0.000 0.991 77 E HN 0.463 nan 8.360 nan 0.000 0.481 78 G N 2.392 111.110 108.800 -0.137 0.000 2.296 78 G HA2 -0.365 3.591 3.960 -0.006 0.000 0.282 78 G HA3 -0.365 3.591 3.960 -0.006 0.000 0.282 78 G C 0.519 175.385 174.900 -0.056 0.000 1.014 78 G CA 0.398 45.427 45.100 -0.118 0.000 0.812 78 G HN 0.297 nan 8.290 nan 0.000 0.508 79 R N -0.776 119.704 120.500 -0.033 0.000 2.893 79 R HA 0.426 4.763 4.340 -0.006 0.000 0.317 79 R C 0.599 176.902 176.300 0.004 0.000 1.239 79 R CA -0.312 55.780 56.100 -0.013 0.000 1.128 79 R CB 0.343 30.638 30.300 -0.008 0.000 1.377 79 R HN 0.372 nan 8.270 nan 0.000 0.583 80 L N 0.386 121.614 121.223 0.009 0.000 2.343 80 L HA 0.226 4.563 4.340 -0.006 0.000 0.275 80 L C 0.733 177.597 176.870 -0.010 0.000 1.056 80 L CA -0.418 54.433 54.840 0.019 0.000 0.804 80 L CB 1.715 43.803 42.059 0.048 0.000 1.203 80 L HN 0.125 nan 8.230 nan 0.000 0.440 81 S N 3.628 119.325 115.700 -0.004 0.000 2.573 81 S HA 0.008 4.474 4.470 -0.006 0.000 0.297 81 S C -1.143 173.436 174.600 -0.036 0.000 1.280 81 S CA -0.936 57.255 58.200 -0.016 0.000 1.061 81 S CB 0.610 63.803 63.200 -0.012 0.000 0.812 81 S HN 0.492 nan 8.310 nan 0.000 0.500 82 P HA -0.167 nan 4.420 nan 0.000 0.216 82 P C 0.955 178.249 177.300 -0.011 0.000 1.150 82 P CA 1.430 64.518 63.100 -0.020 0.000 0.837 82 P CB -0.132 31.564 31.700 -0.007 0.000 0.786 83 D N 0.192 120.594 120.400 0.003 0.000 2.224 83 D HA -0.112 4.524 4.640 -0.006 0.000 0.205 83 D C 2.025 178.375 176.300 0.083 0.000 0.965 83 D CA 0.736 54.771 54.000 0.058 0.000 0.852 83 D CB -0.955 39.869 40.800 0.040 0.000 0.947 83 D HN 0.269 nan 8.370 nan 0.000 0.494 84 I N 0.438 120.996 120.570 -0.019 0.000 2.500 84 I HA -0.155 4.011 4.170 -0.006 0.000 0.252 84 I C 2.501 178.378 176.117 -0.400 0.000 1.142 84 I CA 0.246 61.467 61.300 -0.132 0.000 1.451 84 I CB 0.112 38.020 38.000 -0.153 0.000 1.093 84 I HN -0.130 nan 8.210 nan 0.000 0.430 85 V N 1.148 120.892 119.914 -0.285 0.000 2.307 85 V HA -0.242 3.875 4.120 -0.006 0.000 0.245 85 V C 2.826 178.860 176.094 -0.099 0.000 1.045 85 V CA 1.791 63.929 62.300 -0.269 0.000 1.024 85 V CB -1.020 30.741 31.823 -0.104 0.000 0.651 85 V HN 0.466 nan 8.190 nan 0.000 0.449 86 A N 0.068 122.876 122.820 -0.019 0.000 1.915 86 A HA -0.310 4.007 4.320 -0.006 0.000 0.220 86 A C 2.170 179.814 177.584 0.099 0.000 1.198 86 A CA 2.258 54.329 52.037 0.056 0.000 0.647 86 A CB -0.519 18.532 19.000 0.086 0.000 0.825 86 A HN 0.555 nan 8.150 nan 0.000 0.456 87 E N -0.463 119.798 120.200 0.103 0.000 2.028 87 E HA -0.168 4.179 4.350 -0.006 0.000 0.191 87 E C 1.816 178.572 176.600 0.259 0.000 0.988 87 E CA 1.513 58.034 56.400 0.202 0.000 0.799 87 E CB -0.870 28.937 29.700 0.179 0.000 0.755 87 E HN 0.882 nan 8.360 nan 0.000 0.447 88 H N 0.838 119.924 119.070 0.027 0.000 2.357 88 H HA -0.105 4.448 4.556 -0.006 0.000 0.296 88 H C 2.144 177.566 175.328 0.156 0.000 1.108 88 H CA 1.308 57.348 56.048 -0.013 0.000 1.273 88 H CB 0.105 29.627 29.762 -0.400 0.000 1.367 88 H HN 0.084 nan 8.280 nan 0.000 0.498 89 K N 0.882 121.424 120.400 0.237 0.000 2.097 89 K HA -0.130 4.186 4.320 -0.006 0.000 0.206 89 K C 2.121 178.840 176.600 0.198 0.000 1.049 89 K CA 1.155 57.559 56.287 0.194 0.000 0.933 89 K CB 0.036 32.613 32.500 0.128 0.000 0.717 89 K HN 0.329 nan 8.250 nan 0.000 0.442 90 K N 0.868 121.391 120.400 0.205 0.000 2.001 90 K HA -0.058 4.259 4.320 -0.006 0.000 0.208 90 K C 2.176 178.904 176.600 0.213 0.000 1.048 90 K CA 0.969 57.368 56.287 0.185 0.000 0.932 90 K CB -0.179 32.430 32.500 0.182 0.000 0.715 90 K HN 0.043 nan 8.250 nan 0.000 0.437 91 L N 1.272 122.669 121.223 0.289 0.000 2.043 91 L HA -0.248 4.088 4.340 -0.006 0.000 0.212 91 L C 2.545 179.554 176.870 0.230 0.000 1.075 91 L CA 1.433 56.432 54.840 0.264 0.000 0.752 91 L CB -0.339 41.924 42.059 0.340 0.000 0.891 91 L HN 0.318 nan 8.230 nan 0.000 0.432 92 E N -0.414 119.981 120.200 0.325 0.000 2.118 92 E HA -0.245 4.102 4.350 -0.006 0.000 0.195 92 E C 2.069 178.784 176.600 0.191 0.000 0.992 92 E CA 1.294 57.869 56.400 0.292 0.000 0.804 92 E CB 0.037 29.931 29.700 0.324 0.000 0.741 92 E HN 0.515 nan 8.360 nan 0.000 0.458 93 A N 0.645 123.564 122.820 0.165 0.000 1.943 93 A HA 0.335 4.651 4.320 -0.006 0.000 0.213 93 A C 1.271 178.922 177.584 0.113 0.000 1.181 93 A CA 0.558 52.667 52.037 0.119 0.000 0.653 93 A CB -0.163 18.898 19.000 0.102 0.000 0.833 93 A HN 0.287 nan 8.150 nan 0.000 0.451 94 A N 0.375 123.274 122.820 0.131 0.000 2.511 94 A HA 0.320 4.637 4.320 -0.006 0.000 0.242 94 A C 0.411 178.100 177.584 0.176 0.000 1.069 94 A CA 0.275 52.397 52.037 0.141 0.000 0.763 94 A CB 0.137 19.212 19.000 0.125 0.000 1.001 94 A HN 0.395 nan 8.150 nan 0.000 0.498 95 D N 0.246 120.768 120.400 0.204 0.000 2.338 95 D HA 0.107 4.744 4.640 -0.006 0.000 0.208 95 D C -0.244 176.337 176.300 0.468 0.000 0.997 95 D CA 0.701 54.853 54.000 0.253 0.000 0.880 95 D CB 0.406 41.194 40.800 -0.019 0.000 0.980 95 D HN 0.379 nan 8.370 nan 0.000 0.509 96 L N 1.331 122.786 121.223 0.386 0.000 2.406 96 L HA 0.360 4.696 4.340 -0.006 0.000 0.272 96 L C -1.356 175.568 176.870 0.090 0.000 0.980 96 L CA -0.729 54.306 54.840 0.325 0.000 0.831 96 L CB 2.081 44.317 42.059 0.295 0.000 1.253 96 L HN -0.364 nan 8.230 nan 0.000 0.406 97 V N 6.610 126.527 119.914 0.006 0.000 2.398 97 V HA 0.528 4.644 4.120 -0.006 0.000 0.286 97 V C 0.058 175.948 176.094 -0.340 0.000 1.026 97 V CA -0.342 61.821 62.300 -0.229 0.000 0.868 97 V CB 1.451 33.097 31.823 -0.295 0.000 0.982 97 V HN 0.633 nan 8.190 nan 0.000 0.443 98 I N 4.981 125.299 120.570 -0.420 0.000 2.406 98 I HA 0.489 4.655 4.170 -0.006 0.000 0.290 98 I C -1.044 174.805 176.117 -0.447 0.000 0.999 98 I CA -0.268 60.868 61.300 -0.273 0.000 1.124 98 I CB 1.715 39.660 38.000 -0.092 0.000 1.289 98 I HN 0.418 nan 8.210 nan 0.000 0.441 99 F N 4.412 124.360 119.950 -0.004 0.000 2.388 99 F HA 0.421 4.946 4.527 -0.003 0.000 0.358 99 F C 0.227 176.089 175.800 0.104 0.000 1.122 99 F CA -0.683 57.344 58.000 0.045 0.000 1.056 99 F CB 1.396 40.478 39.000 0.137 0.000 1.155 99 F HN 0.363 nan 8.300 nan 0.000 0.461 100 Q N 5.526 125.444 119.800 0.196 0.000 2.325 100 Q HA 0.677 5.014 4.340 -0.006 0.000 0.262 100 Q C -1.375 174.754 176.000 0.214 0.000 0.968 100 Q CA -0.521 55.318 55.803 0.060 0.000 0.877 100 Q CB 0.963 29.686 28.738 -0.026 0.000 1.253 100 Q HN 0.520 nan 8.270 nan 0.000 0.448 101 F N 1.582 121.521 119.950 -0.019 0.000 2.769 101 F HA 0.696 5.218 4.527 -0.008 0.000 0.313 101 F C -3.075 172.724 175.800 -0.002 0.000 1.146 101 F CA -2.066 55.946 58.000 0.019 0.000 0.934 101 F CB 1.073 40.091 39.000 0.030 0.000 1.283 101 F HN 0.338 nan 8.300 nan 0.000 0.443 102 P HA 0.259 nan 4.420 nan 0.000 0.292 102 P C -0.746 176.654 177.300 0.167 0.000 1.287 102 P CA -0.144 62.989 63.100 0.056 0.000 0.800 102 P CB 2.070 33.848 31.700 0.129 0.000 0.945 103 L N 3.930 125.156 121.223 0.005 0.000 2.559 103 L HA 0.005 4.342 4.340 -0.006 0.000 0.274 103 L C 0.161 177.090 176.870 0.098 0.000 1.205 103 L CA 1.321 56.218 54.840 0.094 0.000 0.907 103 L CB -0.409 41.596 42.059 -0.089 0.000 1.153 103 L HN 0.366 nan 8.230 nan 0.000 0.490 104 Q N 4.908 124.809 119.800 0.169 0.000 2.290 104 Q HA 0.195 4.532 4.340 -0.006 0.000 0.269 104 Q C -1.243 174.921 176.000 0.273 0.000 1.016 104 Q CA -0.595 55.277 55.803 0.115 0.000 0.754 104 Q CB 1.000 29.825 28.738 0.145 0.000 1.247 104 Q HN 0.763 nan 8.270 nan 0.000 0.451 105 W N 3.404 124.831 121.300 0.211 0.000 6.111 105 W HA -0.286 4.369 4.660 -0.009 0.000 0.409 105 W C -0.514 176.241 176.519 0.393 0.000 1.586 105 W CA -0.113 57.385 57.345 0.255 0.000 1.027 105 W CB -1.391 28.145 29.460 0.127 0.000 2.784 105 W HN 0.873 nan 8.180 nan 0.000 1.485 106 F N -1.632 118.458 119.950 0.233 0.000 3.048 106 F HA -0.259 4.262 4.527 -0.010 0.000 0.287 106 F C 1.299 177.209 175.800 0.183 0.000 0.796 106 F CA 1.691 59.812 58.000 0.201 0.000 1.111 106 F CB -1.599 37.517 39.000 0.194 0.000 1.320 106 F HN 0.320 nan 8.300 nan 0.000 0.430 107 G N -1.358 107.633 108.800 0.319 0.000 2.815 107 G HA2 0.529 4.485 3.960 -0.006 0.000 0.305 107 G HA3 0.529 4.485 3.960 -0.006 0.000 0.305 107 G C -1.064 173.940 174.900 0.174 0.000 1.277 107 G CA -0.068 45.166 45.100 0.223 0.000 0.795 107 G HN 0.169 nan 8.290 nan 0.000 0.528 108 V N 1.070 120.993 119.914 0.016 0.000 2.834 108 V HA 0.515 4.632 4.120 -0.006 0.000 0.301 108 V C -1.917 174.111 176.094 -0.109 0.000 1.066 108 V CA -1.498 60.636 62.300 -0.276 0.000 1.052 108 V CB 1.496 33.130 31.823 -0.315 0.000 1.021 108 V HN 0.505 nan 8.190 nan 0.000 0.480 109 P HA 0.191 nan 4.420 nan 0.000 0.268 109 P C 0.366 177.669 177.300 0.005 0.000 1.205 109 P CA 0.453 63.561 63.100 0.013 0.000 0.771 109 P CB 0.817 32.557 31.700 0.067 0.000 0.858 110 A N 3.989 126.846 122.820 0.061 0.000 1.896 110 A HA -0.266 4.050 4.320 -0.006 0.000 0.220 110 A C 2.040 179.632 177.584 0.014 0.000 1.206 110 A CA 2.061 54.123 52.037 0.043 0.000 0.647 110 A CB -1.725 17.308 19.000 0.054 0.000 0.828 110 A HN 0.681 nan 8.150 nan 0.000 0.455 111 I N -1.048 119.517 120.570 -0.009 0.000 2.264 111 I HA -0.230 3.937 4.170 -0.006 0.000 0.248 111 I C 2.369 178.479 176.117 -0.011 0.000 1.111 111 I CA 1.380 62.661 61.300 -0.032 0.000 1.382 111 I CB -0.042 37.838 38.000 -0.200 0.000 1.060 111 I HN 0.475 nan 8.210 nan 0.000 0.418 112 L N 0.428 121.584 121.223 -0.110 0.000 2.023 112 L HA -0.233 4.103 4.340 -0.006 0.000 0.205 112 L C 2.557 179.227 176.870 -0.334 0.000 1.073 112 L CA 1.451 56.104 54.840 -0.311 0.000 0.745 112 L CB -0.413 41.372 42.059 -0.457 0.000 0.900 112 L HN 0.167 nan 8.230 nan 0.000 0.435 113 K N 0.398 120.717 120.400 -0.136 0.000 2.052 113 K HA -0.212 4.105 4.320 -0.006 0.000 0.215 113 K C 1.803 178.488 176.600 0.143 0.000 1.053 113 K CA 2.023 58.364 56.287 0.090 0.000 0.934 113 K CB -1.075 31.481 32.500 0.093 0.000 0.717 113 K HN 0.380 nan 8.250 nan 0.000 0.450 114 G N -0.551 108.320 108.800 0.117 0.000 2.469 114 G HA2 -0.301 3.656 3.960 -0.006 0.000 0.220 114 G HA3 -0.301 3.656 3.960 -0.006 0.000 0.220 114 G C 1.468 176.556 174.900 0.314 0.000 1.136 114 G CA 0.970 46.176 45.100 0.177 0.000 0.759 114 G HN 0.603 nan 8.290 nan 0.000 0.562 115 W N 0.678 122.028 121.300 0.084 0.000 2.363 115 W HA -0.008 4.647 4.660 -0.007 0.000 0.296 115 W C 2.129 178.714 176.519 0.109 0.000 1.212 115 W CA 1.202 58.571 57.345 0.040 0.000 1.260 115 W CB -0.217 29.014 29.460 -0.382 0.000 1.131 115 W HN 0.130 nan 8.180 nan 0.000 0.530 116 F N 1.015 121.192 119.950 0.379 0.000 2.051 116 F HA -0.173 4.352 4.527 -0.004 0.000 0.296 116 F C 2.375 178.224 175.800 0.081 0.000 1.122 116 F CA 2.044 60.164 58.000 0.200 0.000 1.201 116 F CB -1.466 37.610 39.000 0.127 0.000 0.978 116 F HN -0.067 nan 8.300 nan 0.000 0.472 117 E N -0.425 119.955 120.200 0.299 0.000 2.209 117 E HA -0.206 4.141 4.350 -0.006 0.000 0.196 117 E C 2.277 178.967 176.600 0.151 0.000 0.993 117 E CA 1.009 57.508 56.400 0.164 0.000 0.819 117 E CB -0.067 29.688 29.700 0.093 0.000 0.745 117 E HN 0.383 nan 8.360 nan 0.000 0.477 118 R N -0.258 120.333 120.500 0.153 0.000 2.123 118 R HA 0.058 4.395 4.340 -0.006 0.000 0.209 118 R C 2.376 178.754 176.300 0.129 0.000 1.078 118 R CA 0.464 56.656 56.100 0.153 0.000 1.028 118 R CB 0.069 30.457 30.300 0.147 0.000 0.939 118 R HN 0.040 nan 8.270 nan 0.000 0.463 119 V N 2.030 121.925 119.914 -0.031 0.000 2.346 119 V HA -0.062 4.055 4.120 -0.006 0.000 0.244 119 V C 1.523 177.718 176.094 0.169 0.000 1.037 119 V CA 1.000 63.237 62.300 -0.106 0.000 1.029 119 V CB -0.237 31.061 31.823 -0.875 0.000 0.663 119 V HN 0.200 nan 8.190 nan 0.000 0.454 120 L N 2.219 123.534 121.223 0.154 0.000 2.400 120 L HA 0.112 4.449 4.340 -0.006 0.000 0.262 120 L C -0.319 176.767 176.870 0.361 0.000 1.309 120 L CA -0.123 54.907 54.840 0.317 0.000 1.186 120 L CB -0.647 41.596 42.059 0.306 0.000 1.375 120 L HN 0.113 nan 8.230 nan 0.000 0.433 121 V N 1.654 121.737 119.914 0.282 0.000 2.686 121 V HA 0.267 4.383 4.120 -0.006 0.000 0.295 121 V C 1.021 177.100 176.094 -0.025 0.000 1.055 121 V CA -0.652 61.732 62.300 0.140 0.000 1.050 121 V CB 1.324 33.111 31.823 -0.060 0.000 0.984 121 V HN 0.726 nan 8.190 nan 0.000 0.482 122 A N 3.495 126.229 122.820 -0.144 0.000 2.488 122 A HA 0.547 4.864 4.320 -0.006 0.000 0.249 122 A C 1.436 178.759 177.584 -0.435 0.000 1.083 122 A CA 0.613 52.205 52.037 -0.741 0.000 0.768 122 A CB -0.330 18.388 19.000 -0.469 0.000 1.017 122 A HN 2.026 nan 8.150 nan 0.000 0.496 123 G N 0.757 109.280 108.800 -0.462 0.000 2.279 123 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.223 123 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.223 123 G C 0.713 175.520 174.900 -0.155 0.000 1.015 123 G CA 0.947 45.935 45.100 -0.188 0.000 0.621 123 G HN 1.431 nan 8.290 nan 0.000 0.506 124 F N 1.650 121.251 119.950 -0.580 0.000 2.482 124 F HA 0.677 5.201 4.527 -0.006 0.000 0.278 124 F C 2.446 177.958 175.800 -0.481 0.000 0.969 124 F CA 1.867 59.509 58.000 -0.597 0.000 1.223 124 F CB -0.407 37.906 39.000 -1.145 0.000 1.140 124 F HN 0.288 nan 8.300 nan 0.000 0.672 125 A N -0.790 121.784 122.820 -0.410 0.000 1.970 125 A HA 0.176 4.493 4.320 -0.006 0.000 0.216 125 A C -0.349 177.074 177.584 -0.268 0.000 1.170 125 A CA 1.501 53.327 52.037 -0.351 0.000 0.645 125 A CB -0.870 18.309 19.000 0.299 0.000 0.816 125 A HN 0.704 nan 8.150 nan 0.000 0.447 126 Y N -4.942 115.166 120.300 -0.320 0.000 2.779 126 Y HA 0.672 5.220 4.550 -0.004 0.000 0.340 126 Y C -0.879 174.917 175.900 -0.174 0.000 1.252 126 Y CA -1.061 56.848 58.100 -0.318 0.000 1.072 126 Y CB 0.301 38.614 38.460 -0.243 0.000 1.343 126 Y HN -0.162 nan 8.280 nan 0.000 0.450 127 T N 1.124 115.567 114.554 -0.186 0.000 3.047 127 T HA 0.213 4.559 4.350 -0.006 0.000 0.340 127 T C -0.583 174.181 174.700 0.108 0.000 1.421 127 T CA -0.591 61.469 62.100 -0.066 0.000 1.090 127 T CB 0.709 69.519 68.868 -0.097 0.000 1.292 127 T HN 0.681 nan 8.240 nan 0.000 0.480 128 Y N 1.367 121.715 120.300 0.081 0.000 2.298 128 Y HA -0.096 4.451 4.550 -0.005 0.000 0.287 128 Y C 2.420 178.391 175.900 0.118 0.000 1.164 128 Y CA 1.642 59.834 58.100 0.154 0.000 1.229 128 Y CB -0.353 38.278 38.460 0.284 0.000 0.977 128 Y HN 0.789 nan 8.280 nan 0.000 0.538 129 A N -0.407 122.534 122.820 0.201 0.000 1.898 129 A HA 0.329 4.646 4.320 -0.006 0.000 0.214 129 A C 1.565 179.154 177.584 0.007 0.000 1.183 129 A CA 0.775 52.873 52.037 0.102 0.000 0.622 129 A CB -0.662 18.380 19.000 0.069 0.000 0.824 129 A HN 0.194 nan 8.150 nan 0.000 0.444 130 A N 0.391 123.176 122.820 -0.058 0.000 2.880 130 A HA 0.684 5.001 4.320 -0.006 0.000 0.328 130 A C -0.040 177.383 177.584 -0.269 0.000 1.440 130 A CA -0.327 51.621 52.037 -0.148 0.000 1.068 130 A CB -0.462 18.430 19.000 -0.180 0.000 1.163 130 A HN 0.426 nan 8.150 nan 0.000 0.510 131 M N 0.550 119.991 119.600 -0.265 0.000 2.724 131 M HA 0.504 4.980 4.480 -0.006 0.000 0.310 131 M C 0.139 176.258 176.300 -0.302 0.000 1.217 131 M CA -0.597 54.402 55.300 -0.501 0.000 0.894 131 M CB 1.016 33.388 32.600 -0.381 0.000 1.719 131 M HN 0.682 nan 8.290 nan 0.000 0.479 132 Y N 0.204 120.240 120.300 -0.440 0.000 2.428 132 Y HA -0.434 4.113 4.550 -0.005 0.000 0.388 132 Y C 1.434 177.217 175.900 -0.194 0.000 0.993 132 Y CA 2.155 60.091 58.100 -0.273 0.000 2.244 132 Y CB -1.522 36.816 38.460 -0.203 0.000 1.004 132 Y HN 0.863 nan 8.280 nan 0.000 0.696 133 D N -0.095 120.347 120.400 0.070 0.000 2.407 133 D HA -0.061 4.576 4.640 -0.006 0.000 0.234 133 D C 0.687 176.971 176.300 -0.028 0.000 1.029 133 D CA 1.318 55.326 54.000 0.013 0.000 0.937 133 D CB -0.491 40.336 40.800 0.045 0.000 0.882 133 D HN 0.439 nan 8.370 nan 0.000 0.531 134 N N -0.241 118.419 118.700 -0.066 0.000 2.197 134 N HA 0.136 4.872 4.740 -0.006 0.000 0.201 134 N C 1.018 176.425 175.510 -0.172 0.000 1.148 134 N CA 0.274 53.269 53.050 -0.092 0.000 0.883 134 N CB 0.555 39.000 38.487 -0.069 0.000 1.012 134 N HN 0.251 nan 8.380 nan 0.000 0.507 135 G N 1.967 110.624 108.800 -0.238 0.000 2.562 135 G HA2 0.035 3.991 3.960 -0.006 0.000 0.233 135 G HA3 0.035 3.991 3.960 -0.006 0.000 0.233 135 G C -1.448 173.225 174.900 -0.378 0.000 1.266 135 G CA -0.550 44.336 45.100 -0.356 0.000 0.852 135 G HN 0.018 nan 8.290 nan 0.000 0.581 136 P HA -0.065 nan 4.420 nan 0.000 0.218 136 P C 1.047 177.997 177.300 -0.583 0.000 1.148 136 P CA 0.941 63.649 63.100 -0.654 0.000 0.822 136 P CB 0.075 31.169 31.700 -1.010 0.000 0.784 137 F N -0.094 119.596 119.950 -0.433 0.000 2.692 137 F HA 0.087 4.610 4.527 -0.007 0.000 0.303 137 F C 2.013 177.584 175.800 -0.382 0.000 1.114 137 F CA -0.329 57.338 58.000 -0.556 0.000 1.361 137 F CB -1.539 36.745 39.000 -1.194 0.000 1.063 137 F HN 0.064 nan 8.300 nan 0.000 0.550 138 Q N -0.072 119.668 119.800 -0.101 0.000 2.376 138 Q HA -0.244 4.092 4.340 -0.006 0.000 0.211 138 Q C 0.788 176.815 176.000 0.045 0.000 0.986 138 Q CA 2.048 57.834 55.803 -0.028 0.000 0.886 138 Q CB -0.855 27.857 28.738 -0.044 0.000 0.927 138 Q HN 0.501 nan 8.270 nan 0.000 0.457 139 N N -0.113 118.631 118.700 0.074 0.000 2.373 139 N HA 0.063 4.799 4.740 -0.006 0.000 0.181 139 N C -0.408 175.261 175.510 0.264 0.000 1.082 139 N CA -0.113 53.028 53.050 0.152 0.000 0.885 139 N CB 0.416 38.986 38.487 0.138 0.000 0.977 139 N HN 0.168 nan 8.380 nan 0.000 0.462 140 K N 1.052 121.600 120.400 0.246 0.000 2.095 140 K HA 0.382 4.698 4.320 -0.006 0.000 0.252 140 K C -0.484 176.411 176.600 0.491 0.000 0.977 140 K CA -0.358 56.172 56.287 0.405 0.000 0.900 140 K CB 1.644 34.353 32.500 0.348 0.000 1.060 140 K HN -0.126 nan 8.250 nan 0.000 0.449 141 K N 0.745 121.448 120.400 0.505 0.000 2.316 141 K HA 0.383 4.699 4.320 -0.006 0.000 0.251 141 K C -0.731 176.011 176.600 0.236 0.000 0.934 141 K CA -0.651 55.827 56.287 0.318 0.000 0.802 141 K CB 2.217 34.777 32.500 0.100 0.000 1.171 141 K HN 0.470 nan 8.250 nan 0.000 0.426 142 T N 1.802 116.410 114.554 0.089 0.000 2.883 142 T HA 0.715 5.061 4.350 -0.006 0.000 0.301 142 T C -1.967 172.761 174.700 0.047 0.000 1.158 142 T CA -0.763 61.299 62.100 -0.065 0.000 1.007 142 T CB 0.851 69.433 68.868 -0.475 0.000 1.186 142 T HN 0.498 nan 8.240 nan 0.000 0.499 143 L N 1.365 122.649 121.223 0.101 0.000 2.568 143 L HA 0.841 5.177 4.340 -0.006 0.000 0.257 143 L C -2.076 174.908 176.870 0.190 0.000 1.024 143 L CA -1.046 53.871 54.840 0.129 0.000 0.854 143 L CB 1.460 43.591 42.059 0.120 0.000 1.460 143 L HN 0.551 nan 8.230 nan 0.000 0.409 144 L N 1.264 122.563 121.223 0.127 0.000 2.313 144 L HA 0.721 5.057 4.340 -0.006 0.000 0.283 144 L C 0.020 176.831 176.870 -0.099 0.000 1.013 144 L CA -0.645 54.264 54.840 0.116 0.000 0.816 144 L CB 1.747 43.885 42.059 0.131 0.000 1.236 144 L HN 0.801 nan 8.230 nan 0.000 0.419 145 S N 4.570 120.149 115.700 -0.203 0.000 2.520 145 S HA 0.672 5.138 4.470 -0.006 0.000 0.324 145 S C -0.502 173.737 174.600 -0.602 0.000 1.069 145 S CA -0.461 57.476 58.200 -0.439 0.000 1.121 145 S CB 0.048 62.934 63.200 -0.523 0.000 0.971 145 S HN 0.460 nan 8.310 nan 0.000 0.463 146 I N 3.397 123.583 120.570 -0.641 0.000 2.648 146 I HA 0.436 4.602 4.170 -0.006 0.000 0.304 146 I C -0.050 175.742 176.117 -0.541 0.000 1.009 146 I CA -0.741 60.090 61.300 -0.782 0.000 1.114 146 I CB 2.468 40.015 38.000 -0.755 0.000 1.293 146 I HN 0.376 nan 8.210 nan 0.000 0.449 147 T N 2.349 116.637 114.554 -0.444 0.000 2.809 147 T HA 0.313 4.660 4.350 -0.006 0.000 0.284 147 T C -0.325 174.219 174.700 -0.259 0.000 0.992 147 T CA -0.388 61.542 62.100 -0.283 0.000 0.957 147 T CB 1.491 70.280 68.868 -0.131 0.000 0.942 147 T HN 0.557 nan 8.240 nan 0.000 0.439 148 T N 1.729 116.113 114.554 -0.283 0.000 2.895 148 T HA 0.568 4.914 4.350 -0.006 0.000 0.283 148 T C 1.380 176.025 174.700 -0.092 0.000 1.014 148 T CA -0.192 61.788 62.100 -0.199 0.000 1.037 148 T CB 1.234 69.933 68.868 -0.280 0.000 1.006 148 T HN 0.662 nan 8.240 nan 0.000 0.468 149 G N 2.493 111.273 108.800 -0.034 0.000 2.411 149 G HA2 0.275 4.231 3.960 -0.006 0.000 0.213 149 G HA3 0.275 4.231 3.960 -0.006 0.000 0.213 149 G C 0.848 175.716 174.900 -0.053 0.000 1.166 149 G CA 0.419 45.491 45.100 -0.046 0.000 0.802 149 G HN 0.889 nan 8.290 nan 0.000 0.533 150 G N 0.067 108.918 108.800 0.085 0.000 2.653 150 G HA2 0.395 4.351 3.960 -0.006 0.000 0.265 150 G HA3 0.395 4.351 3.960 -0.006 0.000 0.265 150 G C 0.351 175.313 174.900 0.103 0.000 1.237 150 G CA 0.579 45.737 45.100 0.098 0.000 0.946 150 G HN 0.745 nan 8.290 nan 0.000 0.522 151 S N -1.369 114.344 115.700 0.022 0.000 2.654 151 S HA 0.514 4.981 4.470 -0.006 0.000 0.283 151 S C 1.601 176.164 174.600 -0.062 0.000 1.180 151 S CA 0.111 58.300 58.200 -0.019 0.000 1.021 151 S CB 1.432 64.582 63.200 -0.084 0.000 1.018 151 S HN 1.055 nan 8.310 nan 0.000 0.532 152 G N 1.596 110.163 108.800 -0.389 0.000 2.505 152 G HA2 -0.297 3.660 3.960 -0.006 0.000 0.220 152 G HA3 -0.297 3.660 3.960 -0.006 0.000 0.220 152 G C 1.639 176.277 174.900 -0.437 0.000 1.145 152 G CA 1.345 45.841 45.100 -1.008 0.000 0.761 152 G HN 1.132 nan 8.290 nan 0.000 0.571 153 S N 0.365 115.909 115.700 -0.259 0.000 2.383 153 S HA -0.098 4.368 4.470 -0.006 0.000 0.229 153 S C 2.350 176.844 174.600 -0.176 0.000 1.030 153 S CA 1.606 59.701 58.200 -0.174 0.000 1.002 153 S CB -0.418 62.701 63.200 -0.135 0.000 0.829 153 S HN 0.350 nan 8.310 nan 0.000 0.467 154 M N -0.149 119.308 119.600 -0.238 0.000 2.346 154 M HA -0.075 4.401 4.480 -0.006 0.000 0.263 154 M C 1.112 177.121 176.300 -0.485 0.000 1.064 154 M CA 1.556 56.590 55.300 -0.442 0.000 1.083 154 M CB -0.410 31.789 32.600 -0.669 0.000 1.399 154 M HN 0.414 nan 8.290 nan 0.000 0.435 155 Y N -0.909 119.329 120.300 -0.103 0.000 2.458 155 Y HA 0.143 4.687 4.550 -0.009 0.000 0.256 155 Y C 1.693 177.581 175.900 -0.020 0.000 1.159 155 Y CA -0.482 57.616 58.100 -0.005 0.000 1.261 155 Y CB -0.137 38.376 38.460 0.089 0.000 1.119 155 Y HN 0.117 nan 8.280 nan 0.000 0.524 156 S N 0.003 115.722 115.700 0.031 0.000 2.598 156 S HA 0.010 4.477 4.470 -0.006 0.000 0.256 156 S C 1.372 175.986 174.600 0.023 0.000 1.350 156 S CA -0.473 57.734 58.200 0.010 0.000 0.984 156 S CB 0.476 63.654 63.200 -0.038 0.000 0.930 156 S HN 0.352 nan 8.310 nan 0.000 0.577 157 L N -0.120 121.115 121.223 0.020 0.000 2.127 157 L HA -0.152 4.185 4.340 -0.006 0.000 0.211 157 L C 1.793 178.670 176.870 0.012 0.000 1.089 157 L CA 1.464 56.318 54.840 0.024 0.000 0.757 157 L CB -0.698 41.373 42.059 0.020 0.000 0.899 157 L HN 0.677 nan 8.230 nan 0.000 0.434 158 Q N -0.157 119.640 119.800 -0.005 0.000 2.212 158 Q HA 0.232 4.568 4.340 -0.006 0.000 0.213 158 Q C 0.560 176.540 176.000 -0.033 0.000 0.874 158 Q CA -0.033 55.761 55.803 -0.014 0.000 0.965 158 Q CB 0.470 29.197 28.738 -0.018 0.000 1.074 158 Q HN 0.285 nan 8.270 nan 0.000 0.473 159 G N -1.097 107.678 108.800 -0.041 0.000 2.502 159 G HA2 0.351 4.307 3.960 -0.006 0.000 0.305 159 G HA3 0.351 4.307 3.960 -0.006 0.000 0.305 159 G C 0.858 175.708 174.900 -0.084 0.000 1.190 159 G CA -0.631 44.413 45.100 -0.093 0.000 0.933 159 G HN 0.068 nan 8.290 nan 0.000 0.503 160 V N 0.287 120.108 119.914 -0.155 0.000 2.231 160 V HA -0.255 3.862 4.120 -0.006 0.000 0.248 160 V C 2.368 178.499 176.094 0.063 0.000 1.054 160 V CA 2.325 64.574 62.300 -0.085 0.000 1.015 160 V CB -1.215 30.504 31.823 -0.173 0.000 0.638 160 V HN 0.822 nan 8.190 nan 0.000 0.444 161 H N 0.142 119.183 119.070 -0.047 0.000 2.491 161 H HA 0.313 4.864 4.556 -0.008 0.000 0.290 161 H C 1.297 176.716 175.328 0.152 0.000 1.050 161 H CA 0.112 56.214 56.048 0.089 0.000 1.309 161 H CB -0.046 29.644 29.762 -0.121 0.000 1.392 161 H HN 0.617 nan 8.280 nan 0.000 0.554 162 G N 0.989 109.891 108.800 0.169 0.000 2.663 162 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.686 162 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.686 162 G C -1.132 173.880 174.900 0.187 0.000 1.288 162 G CA -0.486 44.710 45.100 0.161 0.000 0.836 162 G HN 0.321 nan 8.290 nan 0.000 0.584 163 D N -0.057 120.428 120.400 0.143 0.000 2.662 163 D HA 0.095 4.731 4.640 -0.006 0.000 0.233 163 D C 1.627 178.037 176.300 0.184 0.000 1.129 163 D CA 0.479 54.560 54.000 0.136 0.000 0.851 163 D CB 0.758 41.611 40.800 0.088 0.000 1.152 163 D HN 0.587 nan 8.370 nan 0.000 0.507 164 M N 4.712 124.428 119.600 0.193 0.000 2.229 164 M HA -0.129 4.347 4.480 -0.006 0.000 0.264 164 M C 1.363 177.734 176.300 0.118 0.000 1.063 164 M CA 1.308 56.706 55.300 0.163 0.000 1.114 164 M CB -0.231 32.439 32.600 0.116 0.000 1.387 164 M HN 0.349 nan 8.290 nan 0.000 0.420 165 N N -0.179 118.588 118.700 0.113 0.000 2.104 165 N HA -0.159 4.577 4.740 -0.006 0.000 0.190 165 N C 1.746 177.357 175.510 0.169 0.000 1.024 165 N CA 1.869 54.992 53.050 0.120 0.000 0.853 165 N CB -0.507 38.030 38.487 0.084 0.000 1.008 165 N HN 0.321 nan 8.380 nan 0.000 0.424 166 V N 2.239 122.242 119.914 0.147 0.000 2.287 166 V HA -0.210 3.907 4.120 -0.006 0.000 0.248 166 V C 2.374 178.612 176.094 0.240 0.000 1.053 166 V CA 1.289 63.689 62.300 0.166 0.000 1.027 166 V CB -0.392 31.511 31.823 0.133 0.000 0.646 166 V HN 0.239 nan 8.190 nan 0.000 0.447 167 I N -0.505 120.194 120.570 0.216 0.000 2.163 167 I HA -0.281 3.885 4.170 -0.006 0.000 0.243 167 I C 2.291 178.520 176.117 0.186 0.000 1.085 167 I CA 1.702 63.128 61.300 0.209 0.000 1.347 167 I CB -0.313 37.764 38.000 0.128 0.000 1.044 167 I HN 0.274 nan 8.210 nan 0.000 0.408 168 L N -0.537 120.787 121.223 0.168 0.000 2.093 168 L HA -0.221 4.115 4.340 -0.006 0.000 0.208 168 L C 2.490 179.481 176.870 0.203 0.000 1.085 168 L CA 1.038 55.970 54.840 0.153 0.000 0.755 168 L CB -0.774 41.361 42.059 0.126 0.000 0.904 168 L HN 0.550 nan 8.230 nan 0.000 0.435 169 W N 3.095 124.452 121.300 0.094 0.000 2.280 169 W HA -0.247 4.423 4.660 0.017 0.000 0.332 169 W C -0.734 175.837 176.519 0.086 0.000 1.300 169 W CA 2.247 59.662 57.345 0.117 0.000 1.274 169 W CB -1.704 27.815 29.460 0.099 0.000 1.141 169 W HN 0.123 nan 8.180 nan 0.000 0.474 170 P HA -0.197 nan 4.420 nan 0.000 0.217 170 P C 1.642 178.809 177.300 -0.222 0.000 1.148 170 P CA 2.435 65.474 63.100 -0.101 0.000 0.828 170 P CB -0.329 31.407 31.700 0.059 0.000 0.783 171 I N -1.425 119.058 120.570 -0.146 0.000 2.339 171 I HA -0.161 4.005 4.170 -0.006 0.000 0.245 171 I C 2.416 178.380 176.117 -0.255 0.000 1.096 171 I CA 1.212 62.386 61.300 -0.210 0.000 1.408 171 I CB -0.616 37.326 38.000 -0.096 0.000 1.092 171 I HN -0.084 nan 8.210 nan 0.000 0.423 172 Q N -0.044 119.666 119.800 -0.150 0.000 2.096 172 Q HA -0.125 4.212 4.340 -0.006 0.000 0.197 172 Q C 2.374 178.191 176.000 -0.305 0.000 0.964 172 Q CA 1.762 57.509 55.803 -0.094 0.000 0.838 172 Q CB -0.082 28.761 28.738 0.175 0.000 0.906 172 Q HN 0.402 nan 8.270 nan 0.000 0.444 173 S N -0.165 115.242 115.700 -0.489 0.000 2.427 173 S HA 0.013 4.480 4.470 -0.006 0.000 0.224 173 S C 1.964 176.228 174.600 -0.560 0.000 1.047 173 S CA 0.827 58.547 58.200 -0.800 0.000 0.953 173 S CB -0.217 62.016 63.200 -1.613 0.000 0.824 173 S HN 0.423 nan 8.310 nan 0.000 0.502 174 G N 1.342 109.791 108.800 -0.585 0.000 2.408 174 G HA2 0.017 3.973 3.960 -0.006 0.000 0.217 174 G HA3 0.017 3.973 3.960 -0.006 0.000 0.217 174 G C 1.332 175.953 174.900 -0.465 0.000 1.150 174 G CA 1.060 45.895 45.100 -0.443 0.000 0.776 174 G HN 0.573 nan 8.290 nan 0.000 0.542 175 I N -0.732 119.575 120.570 -0.438 0.000 3.136 175 I HA 0.188 4.354 4.170 -0.006 0.000 0.262 175 I C 2.474 178.452 176.117 -0.232 0.000 1.132 175 I CA 0.071 61.108 61.300 -0.438 0.000 1.450 175 I CB -0.184 37.412 38.000 -0.673 0.000 1.315 175 I HN 0.021 nan 8.210 nan 0.000 0.460 176 L N 0.542 121.627 121.223 -0.230 0.000 2.044 176 L HA -0.095 4.241 4.340 -0.006 0.000 0.205 176 L C 2.748 179.611 176.870 -0.012 0.000 1.075 176 L CA 1.074 55.912 54.840 -0.004 0.000 0.747 176 L CB -0.563 41.431 42.059 -0.107 0.000 0.903 176 L HN 0.178 nan 8.230 nan 0.000 0.435 177 R N 0.366 120.688 120.500 -0.297 0.000 2.081 177 R HA -0.194 4.143 4.340 -0.006 0.000 0.235 177 R C 2.162 178.242 176.300 -0.368 0.000 1.131 177 R CA 1.474 57.329 56.100 -0.409 0.000 0.960 177 R CB -1.021 28.788 30.300 -0.819 0.000 0.856 177 R HN 0.195 nan 8.270 nan 0.000 0.436 178 F N 0.217 119.742 119.950 -0.709 0.000 2.043 178 F HA -0.334 4.189 4.527 -0.006 0.000 0.297 178 F C 2.061 177.453 175.800 -0.680 0.000 1.118 178 F CA 2.152 59.464 58.000 -1.147 0.000 1.202 178 F CB -0.694 37.798 39.000 -0.846 0.000 0.965 178 F HN 0.080 nan 8.300 nan 0.000 0.482 179 C N 0.418 119.588 119.300 -0.217 0.000 2.449 179 C HA 0.248 4.705 4.460 -0.006 0.000 0.283 179 C C 2.194 177.008 174.990 -0.294 0.000 1.453 179 C CA 0.992 59.901 59.018 -0.181 0.000 1.779 179 C CB -1.192 26.668 27.740 0.201 0.000 1.779 179 C HN 0.945 nan 8.230 nan 0.000 0.546 180 G N -1.207 107.449 108.800 -0.240 0.000 2.316 180 G HA2 -0.179 3.777 3.960 -0.006 0.000 0.203 180 G HA3 -0.179 3.777 3.960 -0.006 0.000 0.203 180 G C 0.101 174.961 174.900 -0.066 0.000 0.999 180 G CA -0.456 44.526 45.100 -0.198 0.000 0.649 180 G HN 0.301 nan 8.290 nan 0.000 0.489 181 F N 2.197 122.179 119.950 0.054 0.000 2.657 181 F HA 0.290 4.813 4.527 -0.007 0.000 0.347 181 F C 1.302 177.111 175.800 0.014 0.000 1.180 181 F CA 0.712 58.752 58.000 0.068 0.000 1.383 181 F CB 0.499 39.542 39.000 0.073 0.000 1.077 181 F HN 0.039 nan 8.300 nan 0.000 0.622 182 Q N 2.087 122.075 119.800 0.314 0.000 2.368 182 Q HA 0.300 4.636 4.340 -0.006 0.000 0.256 182 Q C -0.934 175.183 176.000 0.195 0.000 0.980 182 Q CA -0.544 55.370 55.803 0.185 0.000 0.887 182 Q CB 1.654 30.456 28.738 0.106 0.000 1.221 182 Q HN 0.314 nan 8.270 nan 0.000 0.458 183 V N 5.319 125.366 119.914 0.223 0.000 2.389 183 V HA 0.205 4.322 4.120 -0.006 0.000 0.264 183 V C 0.648 176.867 176.094 0.208 0.000 1.049 183 V CA -0.154 62.283 62.300 0.229 0.000 0.932 183 V CB 0.119 32.145 31.823 0.338 0.000 1.011 183 V HN 0.598 nan 8.190 nan 0.000 0.475 184 L N 3.352 124.657 121.223 0.135 0.000 2.469 184 L HA 0.419 4.755 4.340 -0.006 0.000 0.253 184 L C 0.843 177.772 176.870 0.099 0.000 1.143 184 L CA -0.689 54.212 54.840 0.103 0.000 0.804 184 L CB 0.568 42.675 42.059 0.079 0.000 1.214 184 L HN 0.562 nan 8.230 nan 0.000 0.476 185 E N 2.285 122.531 120.200 0.077 0.000 2.465 185 E HA 0.043 4.390 4.350 -0.006 0.000 0.260 185 E C -2.183 174.446 176.600 0.048 0.000 0.980 185 E CA -1.418 55.018 56.400 0.059 0.000 0.927 185 E CB 0.063 29.791 29.700 0.048 0.000 0.934 185 E HN 0.263 nan 8.360 nan 0.000 0.459 186 P HA -0.024 nan 4.420 nan 0.000 0.276 186 P C -0.811 176.437 177.300 -0.087 0.000 1.230 186 P CA -0.286 62.797 63.100 -0.029 0.000 0.776 186 P CB 0.826 32.502 31.700 -0.040 0.000 0.888 187 Q N 2.987 122.688 119.800 -0.165 0.000 2.402 187 Q HA 0.267 4.603 4.340 -0.006 0.000 0.238 187 Q C -0.888 174.911 176.000 -0.334 0.000 1.126 187 Q CA 0.154 55.797 55.803 -0.267 0.000 0.904 187 Q CB -0.910 27.517 28.738 -0.519 0.000 1.357 187 Q HN 0.397 nan 8.270 nan 0.000 0.491 188 L N 3.859 124.916 121.223 -0.277 0.000 2.264 188 L HA 0.504 4.840 4.340 -0.006 0.000 0.289 188 L C -0.669 175.978 176.870 -0.373 0.000 1.044 188 L CA -0.980 53.617 54.840 -0.407 0.000 0.807 188 L CB 1.391 43.200 42.059 -0.416 0.000 1.192 188 L HN 0.215 nan 8.230 nan 0.000 0.425 189 V N 3.976 123.624 119.914 -0.443 0.000 2.326 189 V HA 0.311 4.427 4.120 -0.006 0.000 0.281 189 V C -0.565 175.324 176.094 -0.341 0.000 1.015 189 V CA -0.579 61.548 62.300 -0.287 0.000 0.823 189 V CB 0.825 32.524 31.823 -0.206 0.000 1.009 189 V HN 0.401 nan 8.190 nan 0.000 0.436 190 Y N 2.403 122.603 120.300 -0.167 0.000 2.304 190 Y HA 0.348 4.893 4.550 -0.008 0.000 0.328 190 Y C 1.278 177.072 175.900 -0.178 0.000 1.123 190 Y CA -0.134 57.873 58.100 -0.156 0.000 1.218 190 Y CB 1.305 39.702 38.460 -0.106 0.000 1.207 190 Y HN 0.871 nan 8.280 nan 0.000 0.495 191 S N 1.347 117.018 115.700 -0.049 0.000 3.509 191 S HA -0.227 4.240 4.470 -0.006 0.000 0.314 191 S C 0.250 174.740 174.600 -0.183 0.000 0.844 191 S CA 0.546 58.623 58.200 -0.205 0.000 1.361 191 S CB -1.793 61.158 63.200 -0.415 0.000 1.359 191 S HN 0.746 nan 8.310 nan 0.000 0.501 192 I N 0.925 121.380 120.570 -0.191 0.000 3.578 192 I HA 0.127 4.293 4.170 -0.006 0.000 0.295 192 I C 2.324 178.361 176.117 -0.133 0.000 1.280 192 I CA 0.544 61.690 61.300 -0.256 0.000 1.347 192 I CB -0.633 37.104 38.000 -0.440 0.000 1.051 192 I HN 0.713 nan 8.210 nan 0.000 0.460 193 G N 0.169 108.948 108.800 -0.035 0.000 2.650 193 G HA2 -0.144 3.813 3.960 -0.006 0.000 0.214 193 G HA3 -0.144 3.813 3.960 -0.006 0.000 0.214 193 G C 1.223 176.286 174.900 0.271 0.000 1.136 193 G CA 0.484 45.645 45.100 0.102 0.000 0.789 193 G HN 0.364 nan 8.290 nan 0.000 0.536 194 H N -0.124 118.906 119.070 -0.065 0.000 2.615 194 H HA 0.132 4.684 4.556 -0.005 0.000 0.275 194 H C 1.656 176.945 175.328 -0.066 0.000 0.981 194 H CA 0.367 56.383 56.048 -0.053 0.000 1.252 194 H CB -0.401 29.338 29.762 -0.038 0.000 1.447 194 H HN 0.257 nan 8.280 nan 0.000 0.498 195 T N 1.879 116.453 114.554 0.034 0.000 2.940 195 T HA 0.154 4.501 4.350 -0.006 0.000 0.309 195 T C -2.238 172.434 174.700 -0.047 0.000 1.056 195 T CA -1.372 60.706 62.100 -0.036 0.000 1.137 195 T CB 1.350 70.145 68.868 -0.121 0.000 0.976 195 T HN 0.054 nan 8.240 nan 0.000 0.547 196 P HA 0.289 nan 4.420 nan 0.000 0.276 196 P C -2.141 175.140 177.300 -0.032 0.000 1.261 196 P CA -1.799 61.284 63.100 -0.028 0.000 0.800 196 P CB 0.263 31.952 31.700 -0.018 0.000 1.066 197 P HA -0.211 nan 4.420 nan 0.000 0.216 197 P C 0.752 178.058 177.300 0.010 0.000 1.153 197 P CA 1.722 64.822 63.100 0.000 0.000 0.858 197 P CB -0.145 31.559 31.700 0.007 0.000 0.789 198 D N -0.328 120.076 120.400 0.006 0.000 2.119 198 D HA -0.185 4.451 4.640 -0.006 0.000 0.199 198 D C 2.140 178.449 176.300 0.015 0.000 0.987 198 D CA 1.773 55.781 54.000 0.013 0.000 0.858 198 D CB -1.347 39.458 40.800 0.007 0.000 1.008 198 D HN -0.020 nan 8.370 nan 0.000 0.450 199 A N 0.724 123.543 122.820 -0.001 0.000 1.954 199 A HA -0.356 3.961 4.320 -0.006 0.000 0.222 199 A C 2.092 179.675 177.584 -0.001 0.000 1.199 199 A CA 2.373 54.406 52.037 -0.006 0.000 0.657 199 A CB -0.797 18.187 19.000 -0.028 0.000 0.823 199 A HN 0.173 nan 8.150 nan 0.000 0.463 200 R N -1.557 118.926 120.500 -0.029 0.000 2.103 200 R HA -0.179 4.158 4.340 -0.006 0.000 0.242 200 R C 2.264 178.679 176.300 0.192 0.000 1.142 200 R CA 1.743 57.839 56.100 -0.007 0.000 0.960 200 R CB -0.428 29.852 30.300 -0.034 0.000 0.858 200 R HN 0.504 nan 8.270 nan 0.000 0.439 201 M N 0.443 120.119 119.600 0.127 0.000 2.077 201 M HA -0.122 4.354 4.480 -0.006 0.000 0.261 201 M C 2.099 178.464 176.300 0.109 0.000 1.070 201 M CA 1.556 56.929 55.300 0.122 0.000 1.125 201 M CB -1.037 31.609 32.600 0.076 0.000 1.339 201 M HN 0.022 nan 8.290 nan 0.000 0.409 202 Q N 0.318 120.165 119.800 0.078 0.000 2.234 202 Q HA -0.045 4.291 4.340 -0.006 0.000 0.206 202 Q C 2.200 178.257 176.000 0.094 0.000 0.980 202 Q CA 1.305 57.149 55.803 0.069 0.000 0.869 202 Q CB -0.714 28.052 28.738 0.046 0.000 0.912 202 Q HN 0.587 nan 8.270 nan 0.000 0.436 203 I N 0.048 120.690 120.570 0.119 0.000 2.252 203 I HA -0.243 3.924 4.170 -0.006 0.000 0.245 203 I C 2.114 178.356 176.117 0.207 0.000 1.102 203 I CA 0.748 62.137 61.300 0.149 0.000 1.385 203 I CB -0.192 37.904 38.000 0.161 0.000 1.064 203 I HN 0.128 nan 8.210 nan 0.000 0.414 204 L N 0.061 121.422 121.223 0.230 0.000 2.141 204 L HA -0.154 4.182 4.340 -0.006 0.000 0.209 204 L C 2.573 179.543 176.870 0.166 0.000 1.094 204 L CA 0.957 55.911 54.840 0.189 0.000 0.763 204 L CB -0.507 41.616 42.059 0.107 0.000 0.908 204 L HN 0.226 nan 8.230 nan 0.000 0.437 205 E N 0.270 120.543 120.200 0.121 0.000 2.072 205 E HA -0.118 4.229 4.350 -0.006 0.000 0.190 205 E C 2.215 178.871 176.600 0.094 0.000 0.982 205 E CA 1.266 57.713 56.400 0.079 0.000 0.803 205 E CB -0.396 29.339 29.700 0.058 0.000 0.755 205 E HN 0.463 nan 8.360 nan 0.000 0.453 206 G N 0.842 109.715 108.800 0.122 0.000 2.440 206 G HA2 -0.275 3.682 3.960 -0.006 0.000 0.218 206 G HA3 -0.275 3.682 3.960 -0.006 0.000 0.218 206 G C 1.473 176.494 174.900 0.203 0.000 1.154 206 G CA 0.747 45.924 45.100 0.129 0.000 0.767 206 G HN 0.373 nan 8.290 nan 0.000 0.552 207 W N 1.321 122.610 121.300 -0.019 0.000 2.311 207 W HA -0.186 4.471 4.660 -0.005 0.000 0.326 207 W C 2.663 179.147 176.519 -0.058 0.000 1.239 207 W CA 1.456 58.773 57.345 -0.047 0.000 1.258 207 W CB -0.069 29.350 29.460 -0.069 0.000 1.165 207 W HN 0.162 nan 8.180 nan 0.000 0.466 208 K N 0.203 120.564 120.400 -0.066 0.000 2.034 208 K HA -0.314 4.003 4.320 -0.006 0.000 0.214 208 K C 2.128 178.616 176.600 -0.186 0.000 1.051 208 K CA 2.243 58.381 56.287 -0.250 0.000 0.931 208 K CB -0.580 31.844 32.500 -0.125 0.000 0.715 208 K HN 0.112 nan 8.250 nan 0.000 0.446 209 K N 1.041 121.403 120.400 -0.063 0.000 2.097 209 K HA -0.175 4.141 4.320 -0.006 0.000 0.206 209 K C 2.226 178.804 176.600 -0.037 0.000 1.049 209 K CA 1.154 57.419 56.287 -0.036 0.000 0.933 209 K CB -0.018 32.487 32.500 0.007 0.000 0.717 209 K HN 0.040 nan 8.250 nan 0.000 0.442 210 R N 0.757 121.249 120.500 -0.012 0.000 2.152 210 R HA -0.077 4.260 4.340 -0.006 0.000 0.232 210 R C 1.986 178.238 176.300 -0.080 0.000 1.117 210 R CA 0.910 57.017 56.100 0.013 0.000 0.981 210 R CB -0.097 30.285 30.300 0.137 0.000 0.870 210 R HN 0.242 nan 8.270 nan 0.000 0.451 211 L N 0.291 121.364 121.223 -0.251 0.000 2.395 211 L HA -0.038 4.299 4.340 -0.006 0.000 0.218 211 L C 1.848 178.617 176.870 -0.168 0.000 1.130 211 L CA 0.832 55.466 54.840 -0.343 0.000 0.826 211 L CB -0.258 41.419 42.059 -0.637 0.000 0.941 211 L HN 0.239 nan 8.230 nan 0.000 0.451 212 E N -0.047 120.098 120.200 -0.091 0.000 2.333 212 E HA -0.153 4.193 4.350 -0.006 0.000 0.198 212 E C 0.956 177.601 176.600 0.074 0.000 1.007 212 E CA 1.534 57.935 56.400 0.001 0.000 0.845 212 E CB 0.114 29.814 29.700 0.000 0.000 0.766 212 E HN 0.499 nan 8.360 nan 0.000 0.507 213 T N -3.216 111.378 114.554 0.066 0.000 3.604 213 T HA 0.152 4.499 4.350 -0.006 0.000 0.305 213 T C 1.277 176.054 174.700 0.128 0.000 0.978 213 T CA 0.115 62.286 62.100 0.118 0.000 0.999 213 T CB -0.161 68.757 68.868 0.084 0.000 1.204 213 T HN 0.008 nan 8.240 nan 0.000 0.476 214 V N -2.268 117.720 119.914 0.123 0.000 2.295 214 V HA -0.011 4.106 4.120 -0.006 0.000 0.246 214 V C 2.134 178.347 176.094 0.198 0.000 1.049 214 V CA 1.134 63.504 62.300 0.117 0.000 1.024 214 V CB -1.257 30.592 31.823 0.043 0.000 0.648 214 V HN 0.736 nan 8.190 nan 0.000 0.447 215 W N 1.345 122.741 121.300 0.160 0.000 2.480 215 W HA -0.087 4.570 4.660 -0.004 0.000 0.257 215 W C 1.589 178.187 176.519 0.132 0.000 1.235 215 W CA 1.815 59.278 57.345 0.196 0.000 1.218 215 W CB 0.151 29.787 29.460 0.294 0.000 1.131 215 W HN 0.406 nan 8.180 nan 0.000 0.606 216 E N -0.166 120.104 120.200 0.117 0.000 2.498 216 E HA 0.027 4.373 4.350 -0.006 0.000 0.203 216 E C -0.007 176.592 176.600 -0.002 0.000 1.013 216 E CA 0.180 56.605 56.400 0.040 0.000 0.927 216 E CB 0.115 29.876 29.700 0.102 0.000 1.012 216 E HN 0.285 nan 8.360 nan 0.000 0.482 217 E N 0.482 120.676 120.200 -0.009 0.000 2.349 217 E HA 0.234 4.581 4.350 -0.006 0.000 0.262 217 E C 0.053 176.639 176.600 -0.024 0.000 1.088 217 E CA -0.263 56.137 56.400 0.001 0.000 0.899 217 E CB 0.614 30.328 29.700 0.023 0.000 1.044 217 E HN 0.017 nan 8.360 nan 0.000 0.420 218 T N -0.618 113.938 114.554 0.003 0.000 2.889 218 T HA 0.350 4.697 4.350 -0.006 0.000 0.291 218 T C -2.069 172.651 174.700 0.032 0.000 0.995 218 T CA -1.817 60.289 62.100 0.011 0.000 1.092 218 T CB 1.114 69.997 68.868 0.025 0.000 0.954 218 T HN 0.240 nan 8.240 nan 0.000 0.506 219 P HA 0.324 nan 4.420 nan 0.000 0.276 219 P C -0.126 177.247 177.300 0.122 0.000 1.261 219 P CA -0.797 62.362 63.100 0.098 0.000 0.800 219 P CB 0.852 32.623 31.700 0.119 0.000 1.066 220 L N 0.195 121.508 121.223 0.150 0.000 2.464 220 L HA 0.155 4.491 4.340 -0.006 0.000 0.264 220 L C 0.711 177.601 176.870 0.033 0.000 1.199 220 L CA -0.539 54.328 54.840 0.044 0.000 0.818 220 L CB -0.253 41.773 42.059 -0.055 0.000 1.102 220 L HN 0.409 nan 8.230 nan 0.000 0.473 221 Y N 1.764 121.953 120.300 -0.185 0.000 2.383 221 Y HA 0.421 4.965 4.550 -0.009 0.000 0.344 221 Y C -0.973 174.791 175.900 -0.226 0.000 0.986 221 Y CA -0.420 57.624 58.100 -0.094 0.000 1.175 221 Y CB 0.393 38.824 38.460 -0.049 0.000 1.152 221 Y HN 0.184 nan 8.280 nan 0.000 0.511 222 F N 3.999 123.677 119.950 -0.454 0.000 2.546 222 F HA 0.675 5.196 4.527 -0.009 0.000 0.320 222 F C 0.232 175.701 175.800 -0.551 0.000 1.076 222 F CA -1.138 56.704 58.000 -0.264 0.000 0.928 222 F CB 1.509 40.494 39.000 -0.024 0.000 1.189 222 F HN 0.655 nan 8.300 nan 0.000 0.465 223 A N 3.726 126.528 122.820 -0.028 0.000 2.545 223 A HA 0.375 4.691 4.320 -0.006 0.000 0.253 223 A C -2.437 175.190 177.584 0.072 0.000 1.074 223 A CA -1.001 51.027 52.037 -0.016 0.000 0.760 223 A CB -0.815 18.257 19.000 0.121 0.000 1.005 223 A HN 0.426 nan 8.150 nan 0.000 0.506 224 P HA 0.139 nan 4.420 nan 0.000 0.268 224 P C 0.854 178.270 177.300 0.193 0.000 1.205 224 P CA -0.043 63.112 63.100 0.093 0.000 0.771 224 P CB 0.922 32.666 31.700 0.073 0.000 0.858 225 S N 0.836 116.636 115.700 0.166 0.000 2.419 225 S HA -0.148 4.319 4.470 -0.006 0.000 0.235 225 S C 1.847 176.610 174.600 0.272 0.000 1.019 225 S CA 1.506 59.849 58.200 0.238 0.000 0.982 225 S CB -0.625 62.638 63.200 0.104 0.000 0.789 225 S HN 0.489 nan 8.310 nan 0.000 0.490 226 S N 1.878 117.653 115.700 0.125 0.000 2.402 226 S HA -0.042 4.425 4.470 -0.006 0.000 0.233 226 S C 1.499 176.086 174.600 -0.021 0.000 1.030 226 S CA 0.890 59.120 58.200 0.049 0.000 1.003 226 S CB -0.455 62.759 63.200 0.023 0.000 0.813 226 S HN 0.486 nan 8.310 nan 0.000 0.477 227 L N -0.066 121.091 121.223 -0.111 0.000 2.622 227 L HA 0.112 4.449 4.340 -0.006 0.000 0.233 227 L C -0.409 176.041 176.870 -0.700 0.000 1.156 227 L CA 0.396 54.966 54.840 -0.449 0.000 0.866 227 L CB -0.439 41.201 42.059 -0.698 0.000 0.980 227 L HN 0.208 nan 8.230 nan 0.000 0.448 228 F N -1.614 118.295 119.950 -0.068 0.000 2.563 228 F HA 0.310 4.830 4.527 -0.012 0.000 0.316 228 F C 0.391 176.143 175.800 -0.081 0.000 1.076 228 F CA -1.228 56.734 58.000 -0.064 0.000 0.921 228 F CB 1.003 39.974 39.000 -0.048 0.000 1.209 228 F HN -0.230 nan 8.300 nan 0.000 0.462 229 D N 3.329 123.783 120.400 0.090 0.000 2.558 229 D HA 0.190 4.827 4.640 -0.006 0.000 0.221 229 D C 0.030 176.216 176.300 -0.190 0.000 1.143 229 D CA 0.126 54.103 54.000 -0.039 0.000 1.010 229 D CB 0.444 41.218 40.800 -0.044 0.000 1.068 229 D HN 0.384 nan 8.370 nan 0.000 0.511 230 L N 3.424 124.518 121.223 -0.215 0.000 2.449 230 L HA 0.006 4.342 4.340 -0.006 0.000 0.266 230 L C 0.119 176.522 176.870 -0.778 0.000 1.321 230 L CA -0.055 54.471 54.840 -0.522 0.000 1.194 230 L CB -1.140 40.814 42.059 -0.175 0.000 1.384 230 L HN 0.232 nan 8.230 nan 0.000 0.438 231 N N -0.692 117.322 118.700 -1.143 0.000 2.504 231 N HA 0.196 4.932 4.740 -0.006 0.000 0.268 231 N C -0.139 175.029 175.510 -0.570 0.000 1.184 231 N CA -0.855 51.787 53.050 -0.680 0.000 0.875 231 N CB 0.470 38.821 38.487 -0.227 0.000 1.630 231 N HN -0.090 nan 8.380 nan 0.000 0.486 232 F N -0.182 119.758 119.950 -0.016 0.000 2.583 232 F HA -0.034 4.490 4.527 -0.004 0.000 0.297 232 F C 2.368 178.247 175.800 0.131 0.000 1.131 232 F CA 0.830 58.991 58.000 0.269 0.000 1.467 232 F CB -0.006 39.149 39.000 0.258 0.000 1.097 232 F HN 0.742 nan 8.300 nan 0.000 0.586 233 Q N 0.785 120.683 119.800 0.164 0.000 1.984 233 Q HA -0.064 4.272 4.340 -0.006 0.000 0.196 233 Q C 2.276 178.325 176.000 0.080 0.000 0.975 233 Q CA 1.772 57.640 55.803 0.108 0.000 0.827 233 Q CB -0.440 28.329 28.738 0.052 0.000 0.894 233 Q HN 0.207 nan 8.270 nan 0.000 0.438 234 A N -0.521 122.309 122.820 0.018 0.000 2.066 234 A HA 0.266 4.582 4.320 -0.006 0.000 0.218 234 A C 1.614 179.248 177.584 0.083 0.000 1.157 234 A CA 1.051 53.104 52.037 0.026 0.000 0.670 234 A CB -0.755 18.233 19.000 -0.019 0.000 0.804 234 A HN 0.951 nan 8.150 nan 0.000 0.453 235 G N -2.521 106.358 108.800 0.131 0.000 2.132 235 G HA2 -0.154 3.803 3.960 -0.006 0.000 0.228 235 G HA3 -0.154 3.803 3.960 -0.006 0.000 0.228 235 G C 0.279 175.450 174.900 0.450 0.000 1.000 235 G CA -0.215 45.064 45.100 0.298 0.000 0.693 235 G HN 0.941 nan 8.290 nan 0.000 0.515 236 F N -2.182 117.759 119.950 -0.015 0.000 2.983 236 F HA -0.174 4.349 4.527 -0.007 0.000 0.288 236 F C 0.934 176.799 175.800 0.109 0.000 0.980 236 F CA 0.892 58.890 58.000 -0.003 0.000 0.965 236 F CB -1.790 37.146 39.000 -0.106 0.000 0.967 236 F HN 0.415 nan 8.300 nan 0.000 0.800 237 L N 0.386 121.768 121.223 0.265 0.000 2.334 237 L HA 0.543 4.880 4.340 -0.006 0.000 0.270 237 L C 0.494 177.522 176.870 0.263 0.000 1.018 237 L CA -1.235 53.770 54.840 0.275 0.000 0.811 237 L CB 1.574 43.722 42.059 0.148 0.000 1.271 237 L HN 0.184 nan 8.230 nan 0.000 0.443 238 L N 2.603 123.910 121.223 0.141 0.000 2.534 238 L HA 0.106 4.442 4.340 -0.006 0.000 0.271 238 L C 0.179 176.944 176.870 -0.175 0.000 1.178 238 L CA 0.059 54.715 54.840 -0.307 0.000 0.907 238 L CB 0.314 42.173 42.059 -0.333 0.000 1.164 238 L HN 0.553 nan 8.230 nan 0.000 0.482 239 M N 5.172 124.647 119.600 -0.208 0.000 2.240 239 M HA -0.102 4.374 4.480 -0.006 0.000 0.346 239 M C 1.376 177.619 176.300 -0.096 0.000 1.236 239 M CA 0.576 55.807 55.300 -0.117 0.000 0.986 239 M CB 0.145 32.675 32.600 -0.118 0.000 1.786 239 M HN 0.599 nan 8.290 nan 0.000 0.457 240 K N 2.300 122.667 120.400 -0.056 0.000 2.059 240 K HA -0.249 4.068 4.320 -0.006 0.000 0.212 240 K C 1.563 178.134 176.600 -0.049 0.000 1.050 240 K CA 2.246 58.508 56.287 -0.042 0.000 0.927 240 K CB -0.194 32.291 32.500 -0.025 0.000 0.714 240 K HN 0.629 nan 8.250 nan 0.000 0.447 241 E N 0.710 120.879 120.200 -0.052 0.000 2.038 241 E HA -0.163 4.184 4.350 -0.006 0.000 0.195 241 E C 2.082 178.644 176.600 -0.063 0.000 1.000 241 E CA 1.363 57.733 56.400 -0.049 0.000 0.803 241 E CB -0.577 29.096 29.700 -0.045 0.000 0.750 241 E HN 0.018 nan 8.360 nan 0.000 0.448 242 V N 1.421 121.280 119.914 -0.092 0.000 2.380 242 V HA -0.334 3.782 4.120 -0.006 0.000 0.251 242 V C 2.270 178.301 176.094 -0.105 0.000 1.063 242 V CA 2.153 64.383 62.300 -0.116 0.000 1.055 242 V CB -0.766 30.940 31.823 -0.195 0.000 0.657 242 V HN 0.280 nan 8.190 nan 0.000 0.455 243 Q N -0.366 119.375 119.800 -0.097 0.000 2.046 243 Q HA -0.251 4.085 4.340 -0.006 0.000 0.200 243 Q C 2.310 178.282 176.000 -0.047 0.000 0.975 243 Q CA 1.714 57.474 55.803 -0.071 0.000 0.836 243 Q CB -0.219 28.486 28.738 -0.055 0.000 0.896 243 Q HN 0.632 nan 8.270 nan 0.000 0.428 244 E N 1.407 121.582 120.200 -0.042 0.000 2.026 244 E HA -0.256 4.091 4.350 -0.006 0.000 0.206 244 E C 1.699 178.281 176.600 -0.029 0.000 1.028 244 E CA 2.043 58.425 56.400 -0.030 0.000 0.845 244 E CB -0.018 29.665 29.700 -0.029 0.000 0.772 244 E HN 0.329 nan 8.360 nan 0.000 0.462 245 E N -0.271 119.909 120.200 -0.033 0.000 2.049 245 E HA -0.236 4.111 4.350 -0.006 0.000 0.198 245 E C 2.219 178.804 176.600 -0.024 0.000 1.007 245 E CA 1.318 57.701 56.400 -0.027 0.000 0.809 245 E CB -0.195 29.487 29.700 -0.030 0.000 0.749 245 E HN 0.218 nan 8.360 nan 0.000 0.450 246 Q N 0.678 120.459 119.800 -0.032 0.000 2.325 246 Q HA -0.220 4.117 4.340 -0.006 0.000 0.211 246 Q C 1.875 177.867 176.000 -0.014 0.000 0.988 246 Q CA 1.150 56.940 55.803 -0.023 0.000 0.887 246 Q CB -0.217 28.499 28.738 -0.037 0.000 0.915 246 Q HN 0.222 nan 8.270 nan 0.000 0.440 247 K N 0.753 121.143 120.400 -0.018 0.000 2.209 247 K HA -0.131 4.185 4.320 -0.006 0.000 0.204 247 K C 1.457 178.048 176.600 -0.014 0.000 1.048 247 K CA 1.072 57.351 56.287 -0.014 0.000 0.940 247 K CB 0.159 32.650 32.500 -0.015 0.000 0.729 247 K HN 0.079 nan 8.250 nan 0.000 0.451 248 K N 0.232 120.624 120.400 -0.013 0.000 2.459 248 K HA 0.006 4.323 4.320 -0.006 0.000 0.193 248 K C 0.345 176.938 176.600 -0.012 0.000 1.030 248 K CA -0.041 56.238 56.287 -0.014 0.000 1.026 248 K CB 0.073 32.566 32.500 -0.012 0.000 0.809 248 K HN 0.049 nan 8.250 nan 0.000 0.504 249 N N 1.849 120.546 118.700 -0.005 0.000 2.479 249 N HA 0.008 4.744 4.740 -0.006 0.000 0.285 249 N C 0.380 175.882 175.510 -0.012 0.000 1.075 249 N CA 0.143 53.199 53.050 0.009 0.000 0.967 249 N CB 1.502 40.009 38.487 0.034 0.000 1.137 249 N HN 0.007 nan 8.380 nan 0.000 0.472 250 K N 2.621 122.991 120.400 -0.049 0.000 2.186 250 K HA 0.037 4.354 4.320 -0.006 0.000 0.202 250 K C -0.156 176.321 176.600 -0.204 0.000 1.052 250 K CA 0.774 56.958 56.287 -0.171 0.000 0.965 250 K CB 0.171 32.489 32.500 -0.304 0.000 0.746 250 K HN 0.316 nan 8.250 nan 0.000 0.457 251 F N 0.480 120.431 119.950 0.001 0.000 2.403 251 F HA 0.412 4.931 4.527 -0.013 0.000 0.326 251 F C 1.250 177.063 175.800 0.021 0.000 1.081 251 F CA -0.570 57.435 58.000 0.009 0.000 1.041 251 F CB 1.124 40.123 39.000 -0.002 0.000 1.234 251 F HN 0.006 nan 8.300 nan 0.000 0.503 252 G N 0.918 109.899 108.800 0.302 0.000 2.535 252 G HA2 0.386 4.343 3.960 -0.006 0.000 0.282 252 G HA3 0.386 4.343 3.960 -0.006 0.000 0.282 252 G C 0.571 175.573 174.900 0.170 0.000 1.350 252 G CA -0.495 44.718 45.100 0.188 0.000 1.039 252 G HN 0.614 nan 8.290 nan 0.000 0.509 253 L N -0.501 120.824 121.223 0.170 0.000 2.187 253 L HA 0.227 4.563 4.340 -0.006 0.000 0.197 253 L C 1.555 178.590 176.870 0.275 0.000 1.090 253 L CA 0.976 55.963 54.840 0.245 0.000 0.781 253 L CB -0.452 41.767 42.059 0.266 0.000 0.956 253 L HN 0.609 nan 8.230 nan 0.000 0.463 254 S N -2.373 113.453 115.700 0.210 0.000 2.704 254 S HA 0.372 4.838 4.470 -0.006 0.000 0.296 254 S C 0.725 175.221 174.600 -0.173 0.000 1.138 254 S CA -0.690 57.562 58.200 0.086 0.000 0.875 254 S CB 1.720 65.053 63.200 0.222 0.000 1.151 254 S HN -0.126 nan 8.310 nan 0.000 0.500 255 V N 1.260 120.940 119.914 -0.390 0.000 2.282 255 V HA -0.109 4.007 4.120 -0.006 0.000 0.249 255 V C 2.666 178.292 176.094 -0.780 0.000 1.057 255 V CA 2.612 64.603 62.300 -0.516 0.000 1.032 255 V CB -1.647 29.896 31.823 -0.467 0.000 0.645 255 V HN 1.055 nan 8.190 nan 0.000 0.447 256 G N -1.497 106.252 108.800 -1.751 0.000 2.448 256 G HA2 -0.158 3.799 3.960 -0.006 0.000 0.218 256 G HA3 -0.158 3.799 3.960 -0.006 0.000 0.218 256 G C 0.770 175.327 174.900 -0.570 0.000 1.135 256 G CA 0.275 44.678 45.100 -1.163 0.000 0.784 256 G HN 0.684 nan 8.290 nan 0.000 0.543 257 H N -0.559 118.343 119.070 -0.281 0.000 2.452 257 H HA 0.259 4.812 4.556 -0.006 0.000 0.240 257 H C 1.158 176.401 175.328 -0.141 0.000 1.498 257 H CA -0.395 55.572 56.048 -0.136 0.000 1.142 257 H CB 0.117 29.912 29.762 0.055 0.000 1.599 257 H HN 0.621 nan 8.280 nan 0.000 0.527 258 H N -0.632 118.439 119.070 0.002 0.000 2.547 258 H HA 0.036 4.597 4.556 0.007 0.000 0.272 258 H C 1.030 176.391 175.328 0.054 0.000 0.989 258 H CA 0.209 56.267 56.048 0.016 0.000 1.214 258 H CB -0.061 29.683 29.762 -0.030 0.000 1.389 258 H HN 0.328 nan 8.280 nan 0.000 0.577 259 L N 0.239 121.275 121.223 -0.312 0.000 3.858 259 L HA -0.317 4.020 4.340 -0.006 0.000 0.425 259 L C 1.609 178.492 176.870 0.022 0.000 1.177 259 L CA 0.739 55.502 54.840 -0.128 0.000 0.943 259 L CB -1.814 40.236 42.059 -0.016 0.000 1.861 259 L HN 0.877 nan 8.230 nan 0.000 0.985 260 G N -1.675 107.266 108.800 0.235 0.000 2.212 260 G HA2 -0.303 3.653 3.960 -0.006 0.000 0.266 260 G HA3 -0.303 3.653 3.960 -0.006 0.000 0.266 260 G C 0.547 175.565 174.900 0.196 0.000 0.978 260 G CA 0.895 46.172 45.100 0.295 0.000 0.632 260 G HN 0.493 nan 8.290 nan 0.000 0.537 261 K N 0.646 121.155 120.400 0.181 0.000 2.399 261 K HA 0.589 4.906 4.320 -0.006 0.000 0.247 261 K C 0.906 177.586 176.600 0.134 0.000 1.036 261 K CA 0.044 56.395 56.287 0.107 0.000 0.977 261 K CB 0.468 33.017 32.500 0.083 0.000 1.272 261 K HN 0.417 nan 8.250 nan 0.000 0.501 262 S N 0.538 116.304 115.700 0.109 0.000 2.549 262 S HA 0.214 4.680 4.470 -0.006 0.000 0.279 262 S C 0.442 175.251 174.600 0.349 0.000 1.321 262 S CA -0.695 57.618 58.200 0.187 0.000 1.054 262 S CB -0.117 63.168 63.200 0.142 0.000 0.899 262 S HN 0.356 nan 8.310 nan 0.000 0.497 263 I N 4.122 124.818 120.570 0.210 0.000 2.533 263 I HA 0.136 4.303 4.170 -0.006 0.000 0.284 263 I C -1.186 174.958 176.117 0.045 0.000 1.109 263 I CA -1.906 59.471 61.300 0.128 0.000 1.412 263 I CB 0.332 38.353 38.000 0.036 0.000 1.396 263 I HN 0.504 nan 8.210 nan 0.000 0.543 264 P HA -0.307 nan 4.420 nan 0.000 0.223 264 P C 0.264 177.341 177.300 -0.372 0.000 0.816 264 P CA 2.146 64.978 63.100 -0.448 0.000 1.074 264 P CB 0.256 31.808 31.700 -0.248 0.000 0.700 265 A N -3.182 119.520 122.820 -0.197 0.000 4.275 265 A HA 0.210 4.527 4.320 -0.006 0.000 0.123 265 A C -0.860 176.686 177.584 -0.062 0.000 1.214 265 A CA -0.203 51.760 52.037 -0.122 0.000 2.194 265 A CB -0.648 18.265 19.000 -0.146 0.000 2.778 265 A HN 0.097 nan 8.150 nan 0.000 1.200 266 D N 2.240 122.611 120.400 -0.048 0.000 3.032 266 D HA 0.047 4.684 4.640 -0.006 0.000 0.241 266 D C 0.875 177.164 176.300 -0.019 0.000 1.196 266 D CA -0.052 53.938 54.000 -0.017 0.000 0.927 266 D CB -0.234 40.562 40.800 -0.007 0.000 1.129 266 D HN 0.483 nan 8.370 nan 0.000 0.458 267 N N 0.762 119.447 118.700 -0.026 0.000 2.192 267 N HA -0.210 4.527 4.740 -0.006 0.000 0.188 267 N C 0.982 176.476 175.510 -0.026 0.000 1.013 267 N CA 1.155 54.192 53.050 -0.021 0.000 0.863 267 N CB 0.350 38.835 38.487 -0.003 0.000 0.990 267 N HN 0.198 nan 8.380 nan 0.000 0.430 268 Q N -0.438 119.374 119.800 0.021 0.000 2.319 268 Q HA 0.265 4.602 4.340 -0.006 0.000 0.209 268 Q C 1.608 177.637 176.000 0.047 0.000 0.884 268 Q CA -0.078 55.757 55.803 0.054 0.000 0.938 268 Q CB 0.916 29.746 28.738 0.154 0.000 1.098 268 Q HN 0.517 nan 8.270 nan 0.000 0.517 269 I N -0.711 119.877 120.570 0.029 0.000 3.445 269 I HA 0.085 4.251 4.170 -0.006 0.000 0.288 269 I C 0.666 176.794 176.117 0.018 0.000 1.198 269 I CA 0.292 61.608 61.300 0.026 0.000 1.417 269 I CB 0.681 38.700 38.000 0.031 0.000 1.205 269 I HN -0.148 nan 8.210 nan 0.000 0.448 270 K N 1.755 122.160 120.400 0.009 0.000 2.345 270 K HA 0.627 4.943 4.320 -0.006 0.000 0.255 270 K C -0.905 175.697 176.600 0.004 0.000 0.934 270 K CA -0.575 55.717 56.287 0.008 0.000 0.801 270 K CB 2.060 34.560 32.500 0.000 0.000 1.137 270 K HN 0.013 nan 8.250 nan 0.000 0.424 271 A N 4.190 127.019 122.820 0.016 0.000 2.343 271 A HA 0.552 4.869 4.320 -0.006 0.000 0.305 271 A C -0.207 177.386 177.584 0.014 0.000 1.308 271 A CA -0.085 51.967 52.037 0.024 0.000 0.949 271 A CB 0.053 19.077 19.000 0.041 0.000 1.148 271 A HN 0.929 nan 8.150 nan 0.000 0.545 272 R N 1.493 121.995 120.500 0.002 0.000 3.247 272 R HA 0.472 4.809 4.340 -0.006 0.000 0.272 272 R C -1.649 174.617 176.300 -0.056 0.000 0.916 272 R CA -0.421 55.669 56.100 -0.018 0.000 0.799 272 R CB 0.486 30.773 30.300 -0.022 0.000 1.579 272 R HN 0.658 nan 8.270 nan 0.000 0.469 273 K N 0.000 120.351 120.400 -0.082 0.000 2.780 273 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 273 K CA 0.000 56.202 56.287 -0.141 0.000 0.838 273 K CB 0.000 32.369 32.500 -0.218 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543