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 2yy5_1_C DATA FIRST_RESID 2 DATA SEQUENCE MKRALTGIQA SGKQHLGNYL GVMQSLIELQ EQCQLFVFVA DLHSITVDFQ DATA SEQUENCE PQALKQNNFD LVRTLLAVGL DPQKACLFLQ SDLLEHSMMG YLMMVQSNLG DATA SEQUENCE ELQRMTQFKA KKAXXXXXXX XXLNIPTGLL TYPALMAGDI LLYQPDIVPV DATA SEQUENCE GNDQKQHLEL TRDLAQRIQK KFKLKLRLPQ FVQNKDTNRI MDLFDPTKKM DATA SEQUENCE SKSSKNQNGV IYLDDPKEVV VKKIRQATTD SFNKIRFASK TQPGVTNMLT DATA SEQUENCE ILKALLKEPV NQSLTNQLGN DLEAYFSTKS YLDLKNALTE ATVNLLVNIQ DATA SEQUENCE RKREQISREQ VFNCLQAGKN QAQATARTTL ALFYDGFGLG SQNIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.320 176.300 0.034 0.000 1.140 2 M CA 0.000 55.313 55.300 0.021 0.000 0.988 2 M CB 0.000 32.609 32.600 0.015 0.000 1.302 3 K N 3.456 123.875 120.400 0.031 0.000 2.469 3 K HA 0.244 4.564 4.320 0.000 0.000 0.274 3 K C -0.563 176.074 176.600 0.060 0.000 0.983 3 K CA -0.319 55.994 56.287 0.044 0.000 0.974 3 K CB 0.820 33.340 32.500 0.032 0.000 0.913 3 K HN 0.659 nan 8.250 nan 0.000 0.493 4 R N 0.892 121.447 120.500 0.091 0.000 2.346 4 R HA 0.411 4.751 4.340 0.000 0.000 0.311 4 R C -1.224 175.159 176.300 0.138 0.000 0.983 4 R CA -0.485 55.701 56.100 0.143 0.000 0.880 4 R CB 1.719 32.143 30.300 0.207 0.000 1.100 4 R HN 0.847 nan 8.270 nan 0.000 0.453 5 A N 4.771 127.678 122.820 0.146 0.000 2.355 5 A HA 0.574 4.894 4.320 0.000 0.000 0.317 5 A C -1.505 176.185 177.584 0.176 0.000 1.094 5 A CA -0.690 51.417 52.037 0.116 0.000 0.764 5 A CB 1.322 20.349 19.000 0.045 0.000 1.230 5 A HN 0.653 nan 8.150 nan 0.000 0.448 6 L N 1.856 123.168 121.223 0.149 0.000 2.410 6 L HA 0.868 5.208 4.340 0.000 0.000 0.270 6 L C -0.456 176.469 176.870 0.092 0.000 0.983 6 L CA 0.205 55.145 54.840 0.167 0.000 0.822 6 L CB 2.362 44.532 42.059 0.185 0.000 1.285 6 L HN 0.771 nan 8.230 nan 0.000 0.409 7 T N 2.598 117.160 114.554 0.013 0.000 2.894 7 T HA 0.796 5.146 4.350 0.000 0.000 0.309 7 T C -0.827 173.568 174.700 -0.509 0.000 1.208 7 T CA -0.104 61.909 62.100 -0.145 0.000 1.016 7 T CB 1.525 70.309 68.868 -0.140 0.000 1.192 7 T HN 0.890 nan 8.240 nan 0.000 0.491 8 G N 1.917 110.304 108.800 -0.687 0.000 2.519 8 G HA2 0.722 4.682 3.960 0.000 0.000 0.307 8 G HA3 0.722 4.682 3.960 0.000 0.000 0.307 8 G C -1.682 172.818 174.900 -0.666 0.000 1.266 8 G CA -0.635 43.696 45.100 -1.282 0.000 0.970 8 G HN 0.666 nan 8.290 nan 0.000 0.481 9 I N 0.128 120.340 120.570 -0.596 0.000 2.534 9 I HA 0.301 4.471 4.170 0.000 0.000 0.288 9 I C -0.011 175.961 176.117 -0.242 0.000 1.077 9 I CA -0.494 60.607 61.300 -0.331 0.000 1.051 9 I CB 2.299 40.142 38.000 -0.261 0.000 1.234 9 I HN 0.405 nan 8.210 nan 0.000 0.425 10 Q N 3.173 122.872 119.800 -0.168 0.000 2.293 10 Q HA 0.753 5.093 4.340 0.000 0.000 0.251 10 Q C -0.163 175.786 176.000 -0.085 0.000 0.930 10 Q CA -0.659 55.081 55.803 -0.105 0.000 0.893 10 Q CB 1.685 30.375 28.738 -0.080 0.000 1.215 10 Q HN 0.810 nan 8.270 nan 0.000 0.425 11 A N 1.817 124.599 122.820 -0.063 0.000 2.286 11 A HA 0.708 5.028 4.320 0.000 0.000 0.286 11 A C -0.542 177.026 177.584 -0.025 0.000 1.097 11 A CA 0.063 52.074 52.037 -0.044 0.000 0.821 11 A CB 0.725 19.709 19.000 -0.027 0.000 1.076 11 A HN 0.824 nan 8.150 nan 0.000 0.490 12 S N -0.856 114.835 115.700 -0.014 0.000 2.798 12 S HA 0.329 4.799 4.470 0.000 0.000 0.291 12 S C 0.403 174.996 174.600 -0.011 0.000 0.894 12 S CA -0.004 58.193 58.200 -0.004 0.000 0.838 12 S CB 0.009 63.212 63.200 0.004 0.000 1.047 12 S HN 1.982 nan 8.310 nan 0.000 0.482 13 G N 0.778 109.561 108.800 -0.027 0.000 2.586 13 G HA2 0.011 3.971 3.960 0.000 0.000 0.215 13 G HA3 0.011 3.971 3.960 0.000 0.000 0.215 13 G C 0.597 175.428 174.900 -0.114 0.000 1.128 13 G CA 0.379 45.443 45.100 -0.060 0.000 0.774 13 G HN 0.653 nan 8.290 nan 0.000 0.543 14 K N 0.117 120.477 120.400 -0.067 0.000 2.500 14 K HA 0.247 4.567 4.320 0.000 0.000 0.206 14 K C 0.535 177.296 176.600 0.268 0.000 1.034 14 K CA -0.345 55.949 56.287 0.012 0.000 1.179 14 K CB 0.478 33.024 32.500 0.077 0.000 0.884 14 K HN 0.120 nan 8.250 nan 0.000 0.493 15 Q N 2.242 122.112 119.800 0.117 0.000 2.255 15 Q HA -0.039 4.301 4.340 0.000 0.000 0.280 15 Q C -0.169 175.904 176.000 0.122 0.000 1.068 15 Q CA 0.544 56.364 55.803 0.027 0.000 0.911 15 Q CB 0.139 28.874 28.738 -0.005 0.000 1.157 15 Q HN 0.458 nan 8.270 nan 0.000 0.380 16 H N 1.536 120.693 119.070 0.144 0.000 2.824 16 H HA 0.303 4.859 4.556 0.000 0.000 0.345 16 H C 0.362 175.737 175.328 0.079 0.000 1.252 16 H CA -0.922 55.186 56.048 0.101 0.000 1.246 16 H CB 0.431 30.212 29.762 0.031 0.000 1.908 16 H HN 0.589 nan 8.280 nan 0.000 0.601 17 L N 0.291 121.658 121.223 0.241 0.000 2.081 17 L HA -0.171 4.169 4.340 0.000 0.000 0.212 17 L C 2.543 179.553 176.870 0.232 0.000 1.080 17 L CA 1.825 56.786 54.840 0.201 0.000 0.754 17 L CB -0.772 41.363 42.059 0.127 0.000 0.893 17 L HN 0.951 nan 8.230 nan 0.000 0.433 18 G N -0.518 108.525 108.800 0.405 0.000 2.422 18 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 18 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 18 G C 1.346 176.295 174.900 0.081 0.000 1.146 18 G CA 0.677 45.947 45.100 0.283 0.000 0.769 18 G HN 0.386 nan 8.290 nan 0.000 0.547 19 N N -0.471 118.158 118.700 -0.119 0.000 2.188 19 N HA -0.096 4.644 4.740 0.000 0.000 0.184 19 N C 1.833 177.293 175.510 -0.083 0.000 1.018 19 N CA 0.969 53.918 53.050 -0.167 0.000 0.858 19 N CB -0.328 37.977 38.487 -0.304 0.000 0.989 19 N HN 0.455 nan 8.380 nan 0.000 0.426 20 Y N 1.602 121.850 120.300 -0.088 0.000 2.109 20 Y HA -0.098 4.452 4.550 0.000 0.000 0.285 20 Y C 1.977 177.853 175.900 -0.039 0.000 1.131 20 Y CA 1.258 59.324 58.100 -0.058 0.000 1.121 20 Y CB -0.400 38.039 38.460 -0.036 0.000 0.987 20 Y HN -0.141 nan 8.280 nan 0.000 0.495 21 L N 0.089 121.255 121.223 -0.095 0.000 2.217 21 L HA 0.028 4.368 4.340 0.000 0.000 0.211 21 L C 2.647 179.438 176.870 -0.132 0.000 1.107 21 L CA 1.639 56.403 54.840 -0.127 0.000 0.783 21 L CB -1.538 40.545 42.059 0.041 0.000 0.919 21 L HN 0.394 nan 8.230 nan 0.000 0.442 22 G N -1.643 107.103 108.800 -0.090 0.000 2.394 22 G HA2 -0.037 3.923 3.960 0.000 0.000 0.215 22 G HA3 -0.037 3.923 3.960 0.000 0.000 0.215 22 G C 1.370 176.196 174.900 -0.123 0.000 1.165 22 G CA 1.267 46.322 45.100 -0.075 0.000 0.784 22 G HN 0.272 nan 8.290 nan 0.000 0.535 23 V N -0.784 119.028 119.914 -0.170 0.000 3.161 23 V HA 0.169 4.289 4.120 0.000 0.000 0.228 23 V C 2.424 178.377 176.094 -0.235 0.000 1.415 23 V CA 0.451 62.642 62.300 -0.182 0.000 1.285 23 V CB 0.011 31.741 31.823 -0.154 0.000 1.100 23 V HN 0.213 nan 8.190 nan 0.000 0.478 24 M N 0.242 119.664 119.600 -0.296 0.000 2.117 24 M HA -0.257 4.223 4.480 0.000 0.000 0.262 24 M C 2.235 178.261 176.300 -0.456 0.000 1.065 24 M CA 2.208 57.308 55.300 -0.332 0.000 1.114 24 M CB -0.397 32.049 32.600 -0.257 0.000 1.361 24 M HN 0.400 nan 8.290 nan 0.000 0.408 25 Q N 0.425 119.770 119.800 -0.758 0.000 2.181 25 Q HA -0.177 4.163 4.340 0.000 0.000 0.205 25 Q C 1.771 177.615 176.000 -0.259 0.000 0.980 25 Q CA 2.029 57.473 55.803 -0.598 0.000 0.862 25 Q CB 0.019 28.408 28.738 -0.582 0.000 0.905 25 Q HN 0.581 nan 8.270 nan 0.000 0.429 26 S N -0.696 114.871 115.700 -0.222 0.000 2.593 26 S HA 0.031 4.501 4.470 0.000 0.000 0.217 26 S C 1.684 176.214 174.600 -0.116 0.000 0.966 26 S CA -0.143 57.972 58.200 -0.142 0.000 0.914 26 S CB 0.100 63.222 63.200 -0.130 0.000 0.776 26 S HN 0.260 nan 8.310 nan 0.000 0.523 27 L N 2.129 123.276 121.223 -0.127 0.000 2.042 27 L HA -0.056 4.284 4.340 0.000 0.000 0.210 27 L C 2.353 179.179 176.870 -0.074 0.000 1.076 27 L CA 1.320 56.101 54.840 -0.098 0.000 0.749 27 L CB -1.391 40.609 42.059 -0.098 0.000 0.893 27 L HN 0.324 nan 8.230 nan 0.000 0.432 28 I N -0.497 120.033 120.570 -0.066 0.000 2.145 28 I HA -0.278 3.892 4.170 0.000 0.000 0.244 28 I C 2.530 178.620 176.117 -0.044 0.000 1.075 28 I CA 1.396 62.669 61.300 -0.045 0.000 1.332 28 I CB -1.297 36.684 38.000 -0.031 0.000 1.033 28 I HN 0.339 nan 8.210 nan 0.000 0.410 29 E N 1.113 121.283 120.200 -0.050 0.000 2.051 29 E HA -0.070 4.280 4.350 0.000 0.000 0.189 29 E C 2.467 179.040 176.600 -0.046 0.000 0.979 29 E CA 0.658 57.031 56.400 -0.044 0.000 0.803 29 E CB -0.141 29.531 29.700 -0.046 0.000 0.761 29 E HN 0.451 nan 8.360 nan 0.000 0.451 30 L N 1.345 122.535 121.223 -0.055 0.000 1.990 30 L HA -0.272 4.068 4.340 0.000 0.000 0.213 30 L C 2.877 179.718 176.870 -0.050 0.000 1.072 30 L CA 2.107 56.916 54.840 -0.052 0.000 0.755 30 L CB -0.685 41.337 42.059 -0.060 0.000 0.889 30 L HN 0.253 nan 8.230 nan 0.000 0.432 31 Q N -0.333 119.433 119.800 -0.056 0.000 2.297 31 Q HA -0.270 4.070 4.340 0.000 0.000 0.208 31 Q C 1.778 177.747 176.000 -0.052 0.000 0.981 31 Q CA 1.755 57.522 55.803 -0.061 0.000 0.876 31 Q CB -0.165 28.535 28.738 -0.063 0.000 0.921 31 Q HN 0.403 nan 8.270 nan 0.000 0.446 32 E N 0.362 120.536 120.200 -0.042 0.000 2.122 32 E HA -0.047 4.303 4.350 0.000 0.000 0.190 32 E C 1.871 178.453 176.600 -0.030 0.000 0.977 32 E CA 0.846 57.226 56.400 -0.034 0.000 0.820 32 E CB 0.292 29.974 29.700 -0.029 0.000 0.770 32 E HN 0.311 nan 8.360 nan 0.000 0.462 33 Q N -1.103 118.679 119.800 -0.030 0.000 2.376 33 Q HA 0.146 4.486 4.340 0.000 0.000 0.206 33 Q C 0.073 176.061 176.000 -0.019 0.000 0.921 33 Q CA 0.340 56.129 55.803 -0.023 0.000 0.911 33 Q CB 0.699 29.423 28.738 -0.023 0.000 1.032 33 Q HN 0.258 nan 8.270 nan 0.000 0.510 34 C N -0.639 118.645 119.300 -0.025 0.000 3.161 34 C HA 0.410 4.870 4.460 0.000 0.000 0.330 34 C C 0.006 174.974 174.990 -0.037 0.000 1.396 34 C CA -1.001 58.006 59.018 -0.017 0.000 1.536 34 C CB 1.456 29.193 27.740 -0.005 0.000 1.978 34 C HN 0.251 nan 8.230 nan 0.000 0.454 35 Q N 1.334 121.119 119.800 -0.025 0.000 2.406 35 Q HA 0.526 4.866 4.340 0.000 0.000 0.242 35 Q C -1.315 174.624 176.000 -0.100 0.000 1.036 35 Q CA -0.259 55.497 55.803 -0.079 0.000 0.904 35 Q CB 0.469 29.203 28.738 -0.006 0.000 1.244 35 Q HN 0.645 nan 8.270 nan 0.000 0.478 36 L N 4.639 125.752 121.223 -0.184 0.000 2.289 36 L HA 0.533 4.873 4.340 0.000 0.000 0.285 36 L C -1.744 174.959 176.870 -0.277 0.000 1.049 36 L CA 0.017 54.775 54.840 -0.137 0.000 0.804 36 L CB 0.766 42.770 42.059 -0.092 0.000 1.195 36 L HN 0.510 nan 8.230 nan 0.000 0.428 37 F N 4.834 124.792 119.950 0.013 0.000 2.449 37 F HA 0.654 5.181 4.527 0.000 0.000 0.342 37 F C -0.377 175.456 175.800 0.055 0.000 1.127 37 F CA -0.560 57.471 58.000 0.053 0.000 0.975 37 F CB 2.003 40.964 39.000 -0.065 0.000 1.146 37 F HN 0.147 nan 8.300 nan 0.000 0.444 38 V N 5.058 125.108 119.914 0.227 0.000 2.638 38 V HA 0.570 4.690 4.120 0.000 0.000 0.306 38 V C -0.839 175.140 176.094 -0.191 0.000 1.052 38 V CA -0.960 61.322 62.300 -0.029 0.000 0.885 38 V CB 1.915 33.683 31.823 -0.093 0.000 0.999 38 V HN 0.523 nan 8.190 nan 0.000 0.424 39 F N 2.607 122.235 119.950 -0.535 0.000 2.599 39 F HA 0.891 5.418 4.527 0.000 0.000 0.311 39 F C -0.740 174.787 175.800 -0.456 0.000 1.076 39 F CA -1.432 56.063 58.000 -0.841 0.000 0.937 39 F CB 1.452 39.457 39.000 -1.658 0.000 1.282 39 F HN 0.175 nan 8.300 nan 0.000 0.460 40 V N 2.420 122.215 119.914 -0.199 0.000 2.455 40 V HA 0.494 4.614 4.120 0.000 0.000 0.273 40 V C 0.633 176.738 176.094 0.018 0.000 1.045 40 V CA -0.219 61.999 62.300 -0.137 0.000 0.976 40 V CB 0.698 32.476 31.823 -0.075 0.000 0.993 40 V HN 1.031 nan 8.190 nan 0.000 0.475 41 A N 3.592 126.401 122.820 -0.019 0.000 3.126 41 A HA 0.258 4.578 4.320 0.000 0.000 0.268 41 A C 1.274 178.914 177.584 0.094 0.000 1.605 41 A CA -0.297 51.841 52.037 0.168 0.000 1.305 41 A CB -0.560 18.506 19.000 0.110 0.000 1.160 41 A HN 0.952 nan 8.150 nan 0.000 0.609 42 D N 0.511 120.925 120.400 0.023 0.000 2.264 42 D HA -0.189 4.451 4.640 0.000 0.000 0.208 42 D C 1.363 177.601 176.300 -0.104 0.000 0.966 42 D CA 0.670 54.635 54.000 -0.058 0.000 0.864 42 D CB -0.343 40.418 40.800 -0.065 0.000 0.933 42 D HN 0.526 nan 8.370 nan 0.000 0.499 43 L N -0.198 120.986 121.223 -0.066 0.000 2.141 43 L HA -0.121 4.219 4.340 0.000 0.000 0.209 43 L C 2.537 179.277 176.870 -0.217 0.000 1.094 43 L CA 1.010 55.764 54.840 -0.143 0.000 0.763 43 L CB -0.486 41.483 42.059 -0.151 0.000 0.908 43 L HN 0.180 nan 8.230 nan 0.000 0.437 44 H N -1.404 117.624 119.070 -0.070 0.000 2.470 44 H HA 0.005 4.561 4.556 0.000 0.000 0.289 44 H C 2.472 177.696 175.328 -0.173 0.000 1.033 44 H CA 1.089 57.072 56.048 -0.107 0.000 1.331 44 H CB 0.359 30.064 29.762 -0.095 0.000 1.414 44 H HN 0.268 nan 8.280 nan 0.000 0.545 45 S N 1.198 116.844 115.700 -0.089 0.000 2.368 45 S HA -0.073 4.397 4.470 0.000 0.000 0.224 45 S C 2.104 176.522 174.600 -0.303 0.000 1.029 45 S CA 0.815 58.913 58.200 -0.171 0.000 0.988 45 S CB -0.217 62.871 63.200 -0.188 0.000 0.838 45 S HN 0.499 nan 8.310 nan 0.000 0.462 46 I N -0.048 120.245 120.570 -0.462 0.000 3.605 46 I HA 0.104 4.274 4.170 0.000 0.000 0.301 46 I C 1.364 177.415 176.117 -0.110 0.000 1.267 46 I CA 0.518 61.448 61.300 -0.616 0.000 1.236 46 I CB -0.633 36.985 38.000 -0.636 0.000 1.010 46 I HN -0.032 nan 8.210 nan 0.000 0.491 47 T N 1.135 115.638 114.554 -0.085 0.000 2.995 47 T HA 0.057 4.407 4.350 0.000 0.000 0.269 47 T C 0.842 175.584 174.700 0.070 0.000 1.091 47 T CA 1.138 63.236 62.100 -0.003 0.000 1.128 47 T CB -0.082 68.748 68.868 -0.064 0.000 0.891 47 T HN 0.464 nan 8.240 nan 0.000 0.492 48 V N -1.240 118.729 119.914 0.092 0.000 3.126 48 V HA 0.620 4.740 4.120 0.000 0.000 0.314 48 V C -0.608 175.636 176.094 0.251 0.000 1.138 48 V CA -1.671 60.711 62.300 0.137 0.000 1.034 48 V CB 1.551 33.429 31.823 0.092 0.000 1.075 48 V HN -0.124 nan 8.190 nan 0.000 0.442 49 D N 1.183 121.694 120.400 0.185 0.000 2.525 49 D HA 0.320 4.960 4.640 0.000 0.000 0.235 49 D C -0.510 175.932 176.300 0.237 0.000 1.137 49 D CA 0.808 54.899 54.000 0.152 0.000 0.868 49 D CB 0.140 40.970 40.800 0.051 0.000 1.180 49 D HN 0.735 nan 8.370 nan 0.000 0.465 50 F N 0.144 120.101 119.950 0.010 0.000 2.779 50 F HA 0.487 5.014 4.527 0.000 0.000 0.316 50 F C -1.504 174.300 175.800 0.007 0.000 1.164 50 F CA -1.140 56.865 58.000 0.008 0.000 0.924 50 F CB 0.977 39.982 39.000 0.009 0.000 1.348 50 F HN 0.033 nan 8.300 nan 0.000 0.467 51 Q N 1.422 121.256 119.800 0.057 0.000 2.322 51 Q HA 0.364 4.704 4.340 0.000 0.000 0.265 51 Q C -2.288 173.795 176.000 0.138 0.000 0.985 51 Q CA -2.096 53.679 55.803 -0.047 0.000 0.849 51 Q CB 2.150 30.891 28.738 0.004 0.000 1.274 51 Q HN 0.379 nan 8.270 nan 0.000 0.449 52 P HA -0.209 nan 4.420 nan 0.000 0.215 52 P C 1.084 178.465 177.300 0.136 0.000 1.157 52 P CA 1.508 64.711 63.100 0.172 0.000 0.874 52 P CB 0.510 32.250 31.700 0.066 0.000 0.790 53 Q N -1.082 118.761 119.800 0.072 0.000 2.119 53 Q HA -0.050 4.290 4.340 0.000 0.000 0.201 53 Q C 2.213 178.252 176.000 0.065 0.000 0.972 53 Q CA 1.653 57.487 55.803 0.052 0.000 0.847 53 Q CB -1.010 27.741 28.738 0.020 0.000 0.903 53 Q HN 0.207 nan 8.270 nan 0.000 0.433 54 A N 1.460 124.329 122.820 0.080 0.000 1.898 54 A HA -0.115 4.205 4.320 0.000 0.000 0.216 54 A C 2.048 179.692 177.584 0.100 0.000 1.181 54 A CA 0.865 52.951 52.037 0.081 0.000 0.620 54 A CB -0.629 18.420 19.000 0.081 0.000 0.819 54 A HN 0.339 nan 8.150 nan 0.000 0.442 55 L N -0.345 120.966 121.223 0.146 0.000 2.083 55 L HA -0.161 4.179 4.340 0.000 0.000 0.209 55 L C 2.253 179.174 176.870 0.085 0.000 1.083 55 L CA 2.673 57.579 54.840 0.110 0.000 0.752 55 L CB -0.736 41.405 42.059 0.138 0.000 0.899 55 L HN 0.527 nan 8.230 nan 0.000 0.433 56 K N -0.329 120.130 120.400 0.099 0.000 2.025 56 K HA -0.272 4.048 4.320 0.000 0.000 0.207 56 K C 2.161 178.832 176.600 0.117 0.000 1.049 56 K CA 1.692 58.036 56.287 0.094 0.000 0.933 56 K CB -0.061 32.483 32.500 0.072 0.000 0.714 56 K HN 0.214 nan 8.250 nan 0.000 0.438 57 Q N 1.073 120.933 119.800 0.099 0.000 2.084 57 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 57 Q C 1.373 177.485 176.000 0.187 0.000 0.978 57 Q CA 2.160 58.041 55.803 0.130 0.000 0.844 57 Q CB -0.259 28.524 28.738 0.075 0.000 0.898 57 Q HN 0.451 nan 8.270 nan 0.000 0.426 58 N N -0.553 118.216 118.700 0.115 0.000 2.120 58 N HA -0.131 4.609 4.740 0.000 0.000 0.188 58 N C 1.358 176.910 175.510 0.070 0.000 1.024 58 N CA 0.950 54.047 53.050 0.079 0.000 0.852 58 N CB -0.106 38.408 38.487 0.044 0.000 1.003 58 N HN 0.291 nan 8.380 nan 0.000 0.424 59 N N 0.974 119.724 118.700 0.083 0.000 2.120 59 N HA -0.160 4.580 4.740 0.000 0.000 0.188 59 N C 1.514 177.076 175.510 0.087 0.000 1.024 59 N CA 0.753 53.841 53.050 0.063 0.000 0.852 59 N CB -0.608 37.923 38.487 0.073 0.000 1.003 59 N HN 0.254 nan 8.380 nan 0.000 0.424 60 F N 2.292 122.254 119.950 0.020 0.000 2.069 60 F HA -0.202 4.325 4.527 0.000 0.000 0.298 60 F C 1.867 177.677 175.800 0.017 0.000 1.113 60 F CA 1.543 59.560 58.000 0.028 0.000 1.214 60 F CB -0.185 38.835 39.000 0.033 0.000 0.978 60 F HN -0.084 nan 8.300 nan 0.000 0.474 61 D N 0.632 120.998 120.400 -0.056 0.000 2.123 61 D HA -0.195 4.445 4.640 0.000 0.000 0.196 61 D C 2.247 178.442 176.300 -0.176 0.000 0.992 61 D CA 1.476 55.382 54.000 -0.156 0.000 0.833 61 D CB -0.615 40.198 40.800 0.022 0.000 0.954 61 D HN 0.319 nan 8.370 nan 0.000 0.455 62 L N 0.843 122.001 121.223 -0.107 0.000 2.042 62 L HA -0.147 4.193 4.340 0.000 0.000 0.210 62 L C 2.286 179.078 176.870 -0.130 0.000 1.076 62 L CA 1.277 56.057 54.840 -0.100 0.000 0.749 62 L CB -0.528 41.484 42.059 -0.080 0.000 0.893 62 L HN -0.128 nan 8.230 nan 0.000 0.432 63 V N -0.292 119.527 119.914 -0.159 0.000 2.407 63 V HA -0.261 3.859 4.120 0.000 0.000 0.248 63 V C 2.738 178.721 176.094 -0.184 0.000 1.055 63 V CA 1.823 64.032 62.300 -0.153 0.000 1.049 63 V CB -0.702 31.040 31.823 -0.135 0.000 0.662 63 V HN 0.442 nan 8.190 nan 0.000 0.455 64 R N -0.290 120.038 120.500 -0.288 0.000 2.073 64 R HA -0.134 4.206 4.340 0.000 0.000 0.234 64 R C 2.474 178.690 176.300 -0.141 0.000 1.134 64 R CA 1.971 57.919 56.100 -0.254 0.000 0.952 64 R CB -0.754 29.329 30.300 -0.363 0.000 0.850 64 R HN 0.496 nan 8.270 nan 0.000 0.433 65 T N 1.715 116.197 114.554 -0.121 0.000 2.684 65 T HA -0.133 4.217 4.350 0.000 0.000 0.267 65 T C 1.712 176.388 174.700 -0.041 0.000 1.036 65 T CA 1.040 63.102 62.100 -0.064 0.000 1.148 65 T CB -0.193 68.646 68.868 -0.048 0.000 0.863 65 T HN 0.002 nan 8.240 nan 0.000 0.436 66 L N 0.348 121.536 121.223 -0.059 0.000 2.191 66 L HA 0.030 4.370 4.340 0.000 0.000 0.212 66 L C 2.095 178.939 176.870 -0.044 0.000 1.103 66 L CA 1.185 55.994 54.840 -0.051 0.000 0.769 66 L CB -0.936 41.077 42.059 -0.077 0.000 0.908 66 L HN 0.198 nan 8.230 nan 0.000 0.438 67 L N -1.103 120.086 121.223 -0.056 0.000 2.095 67 L HA 0.031 4.371 4.340 0.000 0.000 0.204 67 L C 2.520 179.372 176.870 -0.031 0.000 1.080 67 L CA 1.756 56.568 54.840 -0.046 0.000 0.759 67 L CB -1.244 40.779 42.059 -0.059 0.000 0.914 67 L HN 0.210 nan 8.230 nan 0.000 0.439 68 A N -1.453 121.347 122.820 -0.033 0.000 2.015 68 A HA -0.104 4.216 4.320 0.000 0.000 0.219 68 A C 2.234 179.819 177.584 0.001 0.000 1.163 68 A CA 1.533 53.557 52.037 -0.021 0.000 0.646 68 A CB -0.646 18.336 19.000 -0.030 0.000 0.806 68 A HN 0.223 nan 8.150 nan 0.000 0.448 69 V N -1.544 118.382 119.914 0.021 0.000 3.129 69 V HA 0.226 4.346 4.120 0.000 0.000 0.259 69 V C 1.868 177.993 176.094 0.052 0.000 1.116 69 V CA 1.547 63.894 62.300 0.077 0.000 1.127 69 V CB -0.004 31.918 31.823 0.164 0.000 0.742 69 V HN 0.891 nan 8.190 nan 0.000 0.474 70 G N -0.686 108.122 108.800 0.013 0.000 2.901 70 G HA2 -0.144 3.816 3.960 0.000 0.000 0.194 70 G HA3 -0.144 3.816 3.960 0.000 0.000 0.194 70 G C -0.052 174.836 174.900 -0.020 0.000 1.020 70 G CA -0.064 45.035 45.100 -0.002 0.000 0.787 70 G HN 0.243 nan 8.290 nan 0.000 0.477 71 L N 2.732 123.938 121.223 -0.029 0.000 2.628 71 L HA 0.484 4.824 4.340 0.000 0.000 0.274 71 L C -0.322 176.527 176.870 -0.035 0.000 1.209 71 L CA 0.123 54.939 54.840 -0.040 0.000 0.930 71 L CB 0.642 42.672 42.059 -0.049 0.000 1.183 71 L HN 0.259 nan 8.230 nan 0.000 0.492 72 D N 7.265 127.643 120.400 -0.037 0.000 2.414 72 D HA 0.348 4.988 4.640 0.000 0.000 0.232 72 D C -1.815 174.462 176.300 -0.038 0.000 1.070 72 D CA -2.162 51.818 54.000 -0.033 0.000 0.839 72 D CB 1.689 42.471 40.800 -0.030 0.000 1.079 72 D HN 0.345 nan 8.370 nan 0.000 0.521 73 P HA -0.165 nan 4.420 nan 0.000 0.226 73 P C 0.699 177.976 177.300 -0.039 0.000 1.146 73 P CA 0.990 64.071 63.100 -0.031 0.000 0.773 73 P CB 0.438 32.126 31.700 -0.020 0.000 0.772 74 Q N -0.409 119.370 119.800 -0.036 0.000 2.398 74 Q HA 0.050 4.390 4.340 0.000 0.000 0.204 74 Q C 1.736 177.707 176.000 -0.048 0.000 0.932 74 Q CA 0.736 56.517 55.803 -0.036 0.000 0.916 74 Q CB 0.160 28.882 28.738 -0.026 0.000 1.024 74 Q HN 0.392 nan 8.270 nan 0.000 0.504 75 K N -0.815 119.552 120.400 -0.055 0.000 2.391 75 K HA 0.314 4.634 4.320 0.000 0.000 0.197 75 K C 0.166 176.708 176.600 -0.097 0.000 1.087 75 K CA 0.160 56.408 56.287 -0.066 0.000 1.012 75 K CB 1.395 33.863 32.500 -0.053 0.000 0.925 75 K HN -0.037 nan 8.250 nan 0.000 0.547 76 A N 0.343 123.101 122.820 -0.103 0.000 2.569 76 A HA 0.494 4.814 4.320 0.000 0.000 0.290 76 A C -1.547 175.953 177.584 -0.140 0.000 1.136 76 A CA -0.701 51.248 52.037 -0.147 0.000 0.710 76 A CB 1.531 20.465 19.000 -0.111 0.000 1.303 76 A HN 0.198 nan 8.150 nan 0.000 0.413 77 C N 1.420 120.606 119.300 -0.190 0.000 2.264 77 C HA 0.742 5.202 4.460 0.000 0.000 0.324 77 C C -0.902 174.177 174.990 0.148 0.000 1.267 77 C CA -0.455 58.525 59.018 -0.064 0.000 1.618 77 C CB -0.870 26.737 27.740 -0.221 0.000 2.278 77 C HN 0.878 nan 8.230 nan 0.000 0.499 78 L N 8.652 129.975 121.223 0.167 0.000 2.325 78 L HA 0.920 5.260 4.340 0.000 0.000 0.281 78 L C -0.635 176.408 176.870 0.288 0.000 1.004 78 L CA -0.116 54.825 54.840 0.168 0.000 0.823 78 L CB 1.027 43.109 42.059 0.038 0.000 1.236 78 L HN 0.747 nan 8.230 nan 0.000 0.415 79 F N 3.502 123.503 119.950 0.084 0.000 2.685 79 F HA 0.699 5.226 4.527 0.000 0.000 0.315 79 F C -1.860 174.005 175.800 0.107 0.000 1.126 79 F CA -1.416 56.633 58.000 0.081 0.000 0.950 79 F CB 1.176 40.233 39.000 0.095 0.000 1.360 79 F HN 0.387 nan 8.300 nan 0.000 0.469 80 L N 2.702 124.027 121.223 0.170 0.000 2.264 80 L HA 0.365 4.705 4.340 0.000 0.000 0.289 80 L C 1.369 178.282 176.870 0.071 0.000 1.044 80 L CA 0.041 54.914 54.840 0.054 0.000 0.807 80 L CB 1.328 43.435 42.059 0.080 0.000 1.192 80 L HN 0.956 nan 8.230 nan 0.000 0.425 81 Q N 1.851 121.589 119.800 -0.103 0.000 2.133 81 Q HA -0.240 4.100 4.340 0.000 0.000 0.208 81 Q C 1.607 177.531 176.000 -0.127 0.000 0.991 81 Q CA 2.431 58.041 55.803 -0.322 0.000 0.867 81 Q CB 0.144 28.677 28.738 -0.342 0.000 0.911 81 Q HN 0.963 nan 8.270 nan 0.000 0.417 82 S N -0.332 115.347 115.700 -0.035 0.000 2.474 82 S HA -0.125 4.345 4.470 0.000 0.000 0.235 82 S C 1.152 175.781 174.600 0.048 0.000 0.997 82 S CA 1.141 59.344 58.200 0.005 0.000 0.949 82 S CB -0.068 63.135 63.200 0.005 0.000 0.766 82 S HN 0.348 nan 8.310 nan 0.000 0.517 83 D N 1.360 121.810 120.400 0.084 0.000 2.269 83 D HA 0.140 4.780 4.640 0.000 0.000 0.208 83 D C 0.247 176.597 176.300 0.084 0.000 0.963 83 D CA 0.592 54.646 54.000 0.091 0.000 0.864 83 D CB -0.074 40.795 40.800 0.115 0.000 0.936 83 D HN 0.434 nan 8.370 nan 0.000 0.505 84 L N 1.440 122.740 121.223 0.128 0.000 2.262 84 L HA 0.146 4.486 4.340 0.000 0.000 0.288 84 L C 0.820 177.746 176.870 0.092 0.000 1.035 84 L CA -0.650 54.259 54.840 0.114 0.000 0.820 84 L CB 1.905 44.091 42.059 0.212 0.000 1.204 84 L HN -0.182 nan 8.230 nan 0.000 0.424 85 L N 2.423 123.656 121.223 0.017 0.000 2.353 85 L HA -0.144 4.196 4.340 0.000 0.000 0.220 85 L C 2.015 178.861 176.870 -0.040 0.000 1.133 85 L CA 1.346 56.183 54.840 -0.006 0.000 0.798 85 L CB -0.589 41.452 42.059 -0.029 0.000 0.922 85 L HN 0.566 nan 8.230 nan 0.000 0.445 86 E N -1.716 118.429 120.200 -0.091 0.000 2.204 86 E HA -0.163 4.187 4.350 0.000 0.000 0.195 86 E C 2.096 178.551 176.600 -0.242 0.000 0.990 86 E CA 0.729 57.005 56.400 -0.207 0.000 0.821 86 E CB -0.155 29.353 29.700 -0.319 0.000 0.750 86 E HN 0.509 nan 8.360 nan 0.000 0.477 87 H N -0.376 118.623 119.070 -0.118 0.000 2.357 87 H HA -0.038 4.518 4.556 0.000 0.000 0.301 87 H C 2.271 177.554 175.328 -0.075 0.000 1.082 87 H CA 1.751 57.736 56.048 -0.104 0.000 1.342 87 H CB -0.058 29.653 29.762 -0.085 0.000 1.389 87 H HN 0.256 nan 8.280 nan 0.000 0.511 88 S N 0.345 116.080 115.700 0.059 0.000 2.402 88 S HA -0.146 4.324 4.470 0.000 0.000 0.229 88 S C 2.198 176.819 174.600 0.034 0.000 1.021 88 S CA 1.213 59.435 58.200 0.036 0.000 0.974 88 S CB -0.176 63.036 63.200 0.021 0.000 0.800 88 S HN 0.149 nan 8.310 nan 0.000 0.484 89 M N 1.379 120.973 119.600 -0.010 0.000 2.134 89 M HA 0.289 4.769 4.480 0.000 0.000 0.262 89 M C 2.152 178.438 176.300 -0.023 0.000 1.076 89 M CA 1.480 56.786 55.300 0.009 0.000 1.143 89 M CB -0.862 31.734 32.600 -0.007 0.000 1.346 89 M HN 0.361 nan 8.290 nan 0.000 0.421 90 M N 0.203 119.715 119.600 -0.147 0.000 2.108 90 M HA -0.009 4.471 4.480 0.000 0.000 0.261 90 M C 1.960 178.172 176.300 -0.148 0.000 1.066 90 M CA 2.234 57.379 55.300 -0.258 0.000 1.107 90 M CB -1.469 30.891 32.600 -0.400 0.000 1.356 90 M HN 0.367 nan 8.290 nan 0.000 0.406 91 G N -1.613 107.151 108.800 -0.061 0.000 2.442 91 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 91 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 91 G C 1.546 176.455 174.900 0.016 0.000 1.141 91 G CA 1.079 46.176 45.100 -0.005 0.000 0.763 91 G HN 0.607 nan 8.290 nan 0.000 0.554 92 Y N 0.991 121.256 120.300 -0.058 0.000 2.242 92 Y HA 0.045 4.595 4.550 0.000 0.000 0.291 92 Y C 2.583 178.462 175.900 -0.035 0.000 1.137 92 Y CA 1.095 59.173 58.100 -0.037 0.000 1.181 92 Y CB -0.046 38.394 38.460 -0.034 0.000 0.989 92 Y HN 0.096 nan 8.280 nan 0.000 0.527 93 L N -0.823 120.364 121.223 -0.061 0.000 2.046 93 L HA -0.252 4.088 4.340 0.000 0.000 0.208 93 L C 2.283 179.124 176.870 -0.049 0.000 1.077 93 L CA 0.965 55.719 54.840 -0.144 0.000 0.747 93 L CB -0.557 41.249 42.059 -0.421 0.000 0.896 93 L HN 0.308 nan 8.230 nan 0.000 0.432 94 M N -0.866 118.703 119.600 -0.052 0.000 2.175 94 M HA -0.191 4.289 4.480 0.000 0.000 0.264 94 M C 2.269 178.549 176.300 -0.032 0.000 1.063 94 M CA 1.672 56.976 55.300 0.006 0.000 1.119 94 M CB -0.857 31.742 32.600 -0.001 0.000 1.377 94 M HN 0.345 nan 8.290 nan 0.000 0.415 95 M N 0.823 120.358 119.600 -0.109 0.000 2.117 95 M HA -0.133 4.347 4.480 0.000 0.000 0.262 95 M C 1.883 178.078 176.300 -0.174 0.000 1.065 95 M CA 1.635 56.847 55.300 -0.148 0.000 1.114 95 M CB -0.053 32.435 32.600 -0.187 0.000 1.361 95 M HN 0.142 nan 8.290 nan 0.000 0.408 96 V N -2.116 117.646 119.914 -0.253 0.000 3.041 96 V HA -0.067 4.053 4.120 0.000 0.000 0.260 96 V C 1.666 177.749 176.094 -0.018 0.000 1.105 96 V CA 0.976 63.171 62.300 -0.176 0.000 1.125 96 V CB -0.869 30.815 31.823 -0.231 0.000 0.730 96 V HN 0.486 nan 8.190 nan 0.000 0.479 97 Q N 1.682 121.509 119.800 0.045 0.000 2.360 97 Q HA 0.269 4.609 4.340 0.000 0.000 0.202 97 Q C 1.119 177.149 176.000 0.050 0.000 0.915 97 Q CA 0.694 56.559 55.803 0.103 0.000 0.943 97 Q CB 0.597 29.467 28.738 0.221 0.000 1.064 97 Q HN 0.911 nan 8.270 nan 0.000 0.511 98 S N 0.761 116.464 115.700 0.006 0.000 2.745 98 S HA 0.575 5.045 4.470 0.000 0.000 0.292 98 S C 0.087 174.671 174.600 -0.027 0.000 1.133 98 S CA -0.809 57.385 58.200 -0.011 0.000 0.998 98 S CB 1.581 64.761 63.200 -0.032 0.000 1.087 98 S HN 0.286 nan 8.310 nan 0.000 0.551 99 N N -0.213 118.467 118.700 -0.032 0.000 2.469 99 N HA 0.329 5.069 4.740 0.000 0.000 0.286 99 N C 0.412 175.890 175.510 -0.053 0.000 1.275 99 N CA -0.951 52.078 53.050 -0.035 0.000 0.790 99 N CB 1.224 39.697 38.487 -0.023 0.000 1.446 99 N HN 0.516 nan 8.380 nan 0.000 0.501 100 L N 0.068 121.261 121.223 -0.051 0.000 2.275 100 L HA -0.003 4.337 4.340 0.000 0.000 0.215 100 L C 2.408 179.241 176.870 -0.061 0.000 1.119 100 L CA 1.389 56.187 54.840 -0.070 0.000 0.790 100 L CB -0.647 41.382 42.059 -0.049 0.000 0.919 100 L HN 0.840 nan 8.230 nan 0.000 0.443 101 G N 0.127 108.908 108.800 -0.033 0.000 2.453 101 G HA2 -0.225 3.735 3.960 0.000 0.000 0.215 101 G HA3 -0.225 3.735 3.960 0.000 0.000 0.215 101 G C 1.317 176.206 174.900 -0.018 0.000 1.201 101 G CA 0.522 45.614 45.100 -0.014 0.000 0.784 101 G HN 0.389 nan 8.290 nan 0.000 0.545 102 E N 0.392 120.577 120.200 -0.025 0.000 2.048 102 E HA -0.189 4.161 4.350 0.000 0.000 0.202 102 E C 2.577 179.152 176.600 -0.041 0.000 1.021 102 E CA 1.214 57.600 56.400 -0.023 0.000 0.825 102 E CB -0.397 29.288 29.700 -0.024 0.000 0.756 102 E HN 0.396 nan 8.360 nan 0.000 0.454 103 L N 0.656 121.823 121.223 -0.093 0.000 2.083 103 L HA -0.227 4.113 4.340 0.000 0.000 0.209 103 L C 2.594 179.333 176.870 -0.219 0.000 1.083 103 L CA 1.248 55.982 54.840 -0.176 0.000 0.752 103 L CB -0.359 41.549 42.059 -0.253 0.000 0.899 103 L HN 0.145 nan 8.230 nan 0.000 0.433 104 Q N -0.279 119.432 119.800 -0.149 0.000 2.230 104 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 104 Q C 2.225 178.370 176.000 0.241 0.000 0.963 104 Q CA 0.989 56.820 55.803 0.046 0.000 0.866 104 Q CB 0.070 28.868 28.738 0.100 0.000 0.931 104 Q HN 0.454 nan 8.270 nan 0.000 0.452 105 R N -0.460 120.106 120.500 0.109 0.000 2.236 105 R HA 0.070 4.410 4.340 0.000 0.000 0.208 105 R C 0.312 176.673 176.300 0.101 0.000 1.036 105 R CA 0.062 56.221 56.100 0.097 0.000 1.001 105 R CB 0.063 30.392 30.300 0.048 0.000 0.896 105 R HN 0.178 nan 8.270 nan 0.000 0.464 106 M N 1.317 120.982 119.600 0.109 0.000 2.261 106 M HA -0.087 4.393 4.480 0.000 0.000 0.350 106 M C 1.273 177.653 176.300 0.133 0.000 1.343 106 M CA 0.978 56.340 55.300 0.103 0.000 1.003 106 M CB 0.423 33.084 32.600 0.102 0.000 1.848 106 M HN 0.080 nan 8.290 nan 0.000 0.456 107 T N 2.802 117.397 114.554 0.069 0.000 2.635 107 T HA -0.228 4.122 4.350 0.000 0.000 0.267 107 T C 1.597 176.351 174.700 0.091 0.000 1.040 107 T CA 1.861 63.994 62.100 0.056 0.000 1.156 107 T CB 0.003 68.878 68.868 0.010 0.000 0.863 107 T HN 0.624 nan 8.240 nan 0.000 0.430 108 Q N -0.107 119.769 119.800 0.127 0.000 2.096 108 Q HA -0.049 4.291 4.340 0.000 0.000 0.204 108 Q C 1.898 178.034 176.000 0.226 0.000 0.982 108 Q CA 1.541 57.457 55.803 0.189 0.000 0.850 108 Q CB -0.436 28.482 28.738 0.300 0.000 0.901 108 Q HN 0.602 nan 8.270 nan 0.000 0.422 109 F N 0.994 121.010 119.950 0.109 0.000 2.128 109 F HA -0.095 4.432 4.527 -0.000 0.000 0.295 109 F C 2.006 177.846 175.800 0.067 0.000 1.100 109 F CA 1.308 59.365 58.000 0.096 0.000 1.260 109 F CB -0.135 38.899 39.000 0.057 0.000 1.009 109 F HN -0.158 nan 8.300 nan 0.000 0.476 110 K N 0.697 121.122 120.400 0.042 0.000 2.189 110 K HA -0.203 4.117 4.320 0.000 0.000 0.207 110 K C 1.907 178.422 176.600 -0.141 0.000 1.046 110 K CA 1.499 57.747 56.287 -0.065 0.000 0.928 110 K CB -0.595 31.935 32.500 0.051 0.000 0.720 110 K HN 0.382 nan 8.250 nan 0.000 0.458 111 A N -0.434 122.334 122.820 -0.087 0.000 2.123 111 A HA 0.023 4.343 4.320 0.000 0.000 0.214 111 A C 1.325 178.849 177.584 -0.101 0.000 1.152 111 A CA 0.822 52.821 52.037 -0.064 0.000 0.728 111 A CB 0.007 19.005 19.000 -0.004 0.000 0.814 111 A HN 0.210 nan 8.150 nan 0.000 0.464 112 K N -0.130 120.160 120.400 -0.183 0.000 2.410 112 K HA 0.076 4.396 4.320 0.000 0.000 0.200 112 K C 0.972 177.414 176.600 -0.264 0.000 1.023 112 K CA 0.612 56.798 56.287 -0.169 0.000 1.149 112 K CB 0.206 32.658 32.500 -0.080 0.000 0.859 112 K HN 0.624 nan 8.250 nan 0.000 0.514 113 K N -1.365 118.839 120.400 -0.326 0.000 2.469 113 K HA 0.398 4.718 4.320 0.000 0.000 0.204 113 K C -0.005 176.512 176.600 -0.138 0.000 1.047 113 K CA -0.372 55.755 56.287 -0.267 0.000 1.072 113 K CB 1.065 33.330 32.500 -0.390 0.000 0.863 113 K HN -0.001 nan 8.250 nan 0.000 0.530 125 N N 0.133 118.855 118.700 0.037 0.000 2.750 125 N HA 0.620 5.360 4.740 0.000 0.000 0.253 125 N C -1.822 173.723 175.510 0.057 0.000 1.408 125 N CA -0.059 53.018 53.050 0.044 0.000 0.780 125 N CB 0.439 38.947 38.487 0.035 0.000 1.191 125 N HN 0.495 nan 8.380 nan 0.000 0.511 126 I N 2.409 123.026 120.570 0.077 0.000 2.312 126 I HA 0.380 4.550 4.170 0.000 0.000 0.290 126 I C -1.611 174.581 176.117 0.125 0.000 1.008 126 I CA -1.853 59.512 61.300 0.108 0.000 1.226 126 I CB 1.173 39.260 38.000 0.146 0.000 1.371 126 I HN 0.224 nan 8.210 nan 0.000 0.468 127 P HA 0.077 nan 4.420 nan 0.000 0.267 127 P C 0.729 178.114 177.300 0.143 0.000 1.209 127 P CA -0.069 63.103 63.100 0.121 0.000 0.763 127 P CB 0.819 32.590 31.700 0.117 0.000 0.816 128 T N 2.775 117.398 114.554 0.116 0.000 2.680 128 T HA -0.199 4.151 4.350 0.000 0.000 0.268 128 T C 1.992 176.757 174.700 0.108 0.000 1.033 128 T CA 2.129 64.290 62.100 0.101 0.000 1.152 128 T CB -0.765 68.148 68.868 0.074 0.000 0.859 128 T HN 0.679 nan 8.240 nan 0.000 0.452 129 G N 0.725 109.598 108.800 0.123 0.000 2.470 129 G HA2 -0.114 3.846 3.960 0.000 0.000 0.220 129 G HA3 -0.114 3.846 3.960 0.000 0.000 0.220 129 G C 1.360 176.420 174.900 0.267 0.000 1.121 129 G CA 0.287 45.475 45.100 0.146 0.000 0.766 129 G HN 0.380 nan 8.290 nan 0.000 0.553 130 L N 0.124 121.516 121.223 0.282 0.000 2.291 130 L HA 0.202 4.542 4.340 0.000 0.000 0.214 130 L C 2.347 179.463 176.870 0.409 0.000 1.120 130 L CA 0.838 55.939 54.840 0.435 0.000 0.799 130 L CB -0.096 42.185 42.059 0.370 0.000 0.925 130 L HN 0.200 nan 8.230 nan 0.000 0.446 131 L N -1.405 119.902 121.223 0.140 0.000 2.298 131 L HA -0.010 4.330 4.340 0.000 0.000 0.209 131 L C 1.978 178.701 176.870 -0.244 0.000 1.084 131 L CA 1.591 56.271 54.840 -0.267 0.000 0.816 131 L CB -0.428 41.405 42.059 -0.376 0.000 0.967 131 L HN 0.479 nan 8.230 nan 0.000 0.460 132 T N -3.826 110.678 114.554 -0.083 0.000 3.037 132 T HA -0.098 4.252 4.350 0.000 0.000 0.251 132 T C 1.862 176.531 174.700 -0.053 0.000 1.079 132 T CA 0.445 62.495 62.100 -0.083 0.000 1.067 132 T CB -0.650 68.202 68.868 -0.028 0.000 0.948 132 T HN 0.477 nan 8.240 nan 0.000 0.496 133 Y N 2.647 122.939 120.300 -0.013 0.000 2.193 133 Y HA 0.072 4.622 4.550 0.000 0.000 0.285 133 Y C -0.850 175.066 175.900 0.026 0.000 1.166 133 Y CA 0.725 58.829 58.100 0.008 0.000 1.181 133 Y CB -2.257 36.256 38.460 0.088 0.000 0.976 133 Y HN 0.202 nan 8.280 nan 0.000 0.520 134 P HA -0.158 nan 4.420 nan 0.000 0.219 134 P C 1.371 178.586 177.300 -0.142 0.000 1.146 134 P CA 2.203 65.028 63.100 -0.457 0.000 0.808 134 P CB -0.132 31.272 31.700 -0.493 0.000 0.779 135 A N -0.317 122.444 122.820 -0.099 0.000 2.066 135 A HA -0.046 4.274 4.320 0.000 0.000 0.218 135 A C 2.253 179.847 177.584 0.016 0.000 1.157 135 A CA 0.630 52.645 52.037 -0.036 0.000 0.670 135 A CB -1.348 17.619 19.000 -0.056 0.000 0.804 135 A HN 0.159 nan 8.150 nan 0.000 0.453 136 L N -1.236 120.021 121.223 0.057 0.000 2.095 136 L HA -0.050 4.290 4.340 0.000 0.000 0.204 136 L C 2.562 179.567 176.870 0.224 0.000 1.080 136 L CA 1.660 56.558 54.840 0.098 0.000 0.759 136 L CB -0.237 41.829 42.059 0.013 0.000 0.914 136 L HN 0.581 nan 8.230 nan 0.000 0.439 137 M N -0.350 119.439 119.600 0.314 0.000 2.108 137 M HA -0.217 4.263 4.480 0.000 0.000 0.261 137 M C 2.225 178.635 176.300 0.184 0.000 1.066 137 M CA 2.055 57.523 55.300 0.279 0.000 1.107 137 M CB -0.160 32.499 32.600 0.098 0.000 1.356 137 M HN 0.307 nan 8.290 nan 0.000 0.406 138 A N 0.198 123.085 122.820 0.111 0.000 1.908 138 A HA -0.098 4.222 4.320 0.000 0.000 0.218 138 A C 2.293 179.923 177.584 0.077 0.000 1.181 138 A CA 1.992 54.083 52.037 0.091 0.000 0.627 138 A CB -1.786 17.250 19.000 0.061 0.000 0.818 138 A HN 0.663 nan 8.150 nan 0.000 0.445 139 G N -0.099 108.735 108.800 0.055 0.000 2.421 139 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 139 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 139 G C 1.128 176.030 174.900 0.003 0.000 1.171 139 G CA 1.170 46.256 45.100 -0.022 0.000 0.775 139 G HN 0.492 nan 8.290 nan 0.000 0.543 140 D N 0.823 121.325 120.400 0.170 0.000 2.133 140 D HA -0.131 4.509 4.640 0.000 0.000 0.195 140 D C 2.523 179.014 176.300 0.318 0.000 0.997 140 D CA 0.642 54.828 54.000 0.309 0.000 0.840 140 D CB -0.099 40.983 40.800 0.470 0.000 0.947 140 D HN 0.226 nan 8.370 nan 0.000 0.452 141 I N 0.609 121.325 120.570 0.244 0.000 2.110 141 I HA -0.203 3.967 4.170 0.000 0.000 0.236 141 I C 2.295 178.500 176.117 0.146 0.000 1.068 141 I CA 0.693 62.126 61.300 0.222 0.000 1.333 141 I CB -0.931 37.171 38.000 0.171 0.000 1.054 141 I HN 0.035 nan 8.210 nan 0.000 0.402 142 L N 0.365 121.615 121.223 0.045 0.000 2.261 142 L HA -0.126 4.214 4.340 0.000 0.000 0.216 142 L C 2.440 179.175 176.870 -0.225 0.000 1.114 142 L CA 1.220 56.033 54.840 -0.045 0.000 0.777 142 L CB -1.343 40.681 42.059 -0.057 0.000 0.910 142 L HN 0.230 nan 8.230 nan 0.000 0.440 143 L N -1.932 119.096 121.223 -0.324 0.000 2.265 143 L HA -0.231 4.109 4.340 0.000 0.000 0.215 143 L C 1.190 177.512 176.870 -0.912 0.000 1.117 143 L CA 1.134 55.551 54.840 -0.705 0.000 0.782 143 L CB -0.082 41.418 42.059 -0.932 0.000 0.914 143 L HN 0.326 nan 8.230 nan 0.000 0.441 144 Y N -2.278 117.885 120.300 -0.228 0.000 2.588 144 Y HA 0.172 4.722 4.550 0.000 0.000 0.247 144 Y C 0.560 176.389 175.900 -0.119 0.000 1.157 144 Y CA -0.978 56.965 58.100 -0.262 0.000 1.215 144 Y CB 0.305 38.524 38.460 -0.402 0.000 1.245 144 Y HN 0.004 nan 8.280 nan 0.000 0.534 145 Q N 0.694 120.511 119.800 0.028 0.000 2.423 145 Q HA -0.188 4.152 4.340 0.000 0.000 0.332 145 Q C -2.535 173.528 176.000 0.106 0.000 1.355 145 Q CA 0.505 56.350 55.803 0.070 0.000 0.947 145 Q CB -1.441 27.329 28.738 0.053 0.000 1.189 145 Q HN 0.366 nan 8.270 nan 0.000 0.418 146 P HA 0.075 nan 4.420 nan 0.000 0.274 146 P C 0.379 177.746 177.300 0.112 0.000 1.237 146 P CA -0.196 62.990 63.100 0.143 0.000 0.793 146 P CB 0.826 32.623 31.700 0.162 0.000 0.977 147 D N 0.342 120.802 120.400 0.100 0.000 2.201 147 D HA 0.069 4.709 4.640 0.000 0.000 0.209 147 D C 0.959 177.302 176.300 0.071 0.000 0.961 147 D CA 1.171 55.217 54.000 0.078 0.000 0.861 147 D CB 0.416 41.254 40.800 0.064 0.000 0.997 147 D HN 0.460 nan 8.370 nan 0.000 0.486 148 I N -1.814 118.796 120.570 0.066 0.000 2.689 148 I HA 0.485 4.655 4.170 0.000 0.000 0.299 148 I C -0.985 175.162 176.117 0.050 0.000 1.059 148 I CA -0.971 60.356 61.300 0.044 0.000 1.055 148 I CB 2.809 40.814 38.000 0.008 0.000 1.243 148 I HN -0.425 nan 8.210 nan 0.000 0.425 149 V N 5.542 125.476 119.914 0.034 0.000 2.327 149 V HA 0.385 4.505 4.120 0.000 0.000 0.272 149 V C -2.304 173.764 176.094 -0.044 0.000 1.019 149 V CA -1.287 61.036 62.300 0.038 0.000 0.814 149 V CB 1.374 33.258 31.823 0.102 0.000 1.040 149 V HN 0.662 nan 8.190 nan 0.000 0.440 150 P HA 0.338 nan 4.420 nan 0.000 0.276 150 P C -0.627 176.595 177.300 -0.130 0.000 1.264 150 P CA 0.246 63.259 63.100 -0.145 0.000 0.769 150 P CB 1.696 33.324 31.700 -0.119 0.000 0.840 151 V N 0.827 120.642 119.914 -0.166 0.000 3.181 151 V HA 0.869 4.989 4.120 0.000 0.000 0.307 151 V C 0.219 176.278 176.094 -0.058 0.000 1.310 151 V CA -1.042 61.216 62.300 -0.070 0.000 1.067 151 V CB 1.178 33.035 31.823 0.057 0.000 1.081 151 V HN 0.557 nan 8.190 nan 0.000 0.453 152 G N 0.004 108.819 108.800 0.025 0.000 2.616 152 G HA2 0.209 4.169 3.960 0.000 0.000 0.268 152 G HA3 0.209 4.169 3.960 0.000 0.000 0.268 152 G C 0.644 175.655 174.900 0.185 0.000 1.213 152 G CA 0.146 45.280 45.100 0.058 0.000 0.926 152 G HN 1.080 nan 8.290 nan 0.000 0.523 153 N N 0.172 118.983 118.700 0.185 0.000 2.364 153 N HA -0.149 4.591 4.740 0.000 0.000 0.183 153 N C 1.404 177.002 175.510 0.147 0.000 1.022 153 N CA 1.603 54.809 53.050 0.261 0.000 0.883 153 N CB -0.078 38.503 38.487 0.157 0.000 0.965 153 N HN 0.667 nan 8.380 nan 0.000 0.438 154 D N -0.353 120.108 120.400 0.101 0.000 2.312 154 D HA -0.134 4.506 4.640 0.000 0.000 0.211 154 D C 0.857 177.146 176.300 -0.018 0.000 0.964 154 D CA 0.546 54.564 54.000 0.031 0.000 0.877 154 D CB -0.221 40.606 40.800 0.044 0.000 0.924 154 D HN 0.235 nan 8.370 nan 0.000 0.515 155 Q N 0.605 120.454 119.800 0.081 0.000 2.403 155 Q HA 0.061 4.401 4.340 0.000 0.000 0.203 155 Q C 1.794 177.782 176.000 -0.021 0.000 0.932 155 Q CA 0.016 55.870 55.803 0.085 0.000 0.945 155 Q CB 0.306 29.191 28.738 0.245 0.000 1.045 155 Q HN 0.466 nan 8.270 nan 0.000 0.511 156 K N 1.217 121.466 120.400 -0.252 0.000 2.044 156 K HA -0.252 4.068 4.320 0.000 0.000 0.210 156 K C 1.925 178.304 176.600 -0.367 0.000 1.049 156 K CA 1.674 57.542 56.287 -0.699 0.000 0.927 156 K CB 0.153 32.213 32.500 -0.733 0.000 0.713 156 K HN 0.174 nan 8.250 nan 0.000 0.443 157 Q N -0.467 119.177 119.800 -0.260 0.000 2.119 157 Q HA -0.179 4.161 4.340 0.000 0.000 0.201 157 Q C 1.623 177.593 176.000 -0.049 0.000 0.972 157 Q CA 1.608 57.311 55.803 -0.167 0.000 0.847 157 Q CB -0.045 28.588 28.738 -0.175 0.000 0.903 157 Q HN 0.598 nan 8.270 nan 0.000 0.433 158 H N -0.735 118.325 119.070 -0.018 0.000 2.423 158 H HA -0.074 4.482 4.556 0.000 0.000 0.297 158 H C 1.733 177.082 175.328 0.035 0.000 1.075 158 H CA 0.626 56.685 56.048 0.019 0.000 1.342 158 H CB 0.388 30.187 29.762 0.061 0.000 1.395 158 H HN 0.230 nan 8.280 nan 0.000 0.530 159 L N 0.846 122.154 121.223 0.142 0.000 2.179 159 L HA -0.091 4.249 4.340 0.000 0.000 0.208 159 L C 1.849 178.763 176.870 0.073 0.000 1.096 159 L CA 1.447 56.366 54.840 0.132 0.000 0.779 159 L CB -0.543 41.627 42.059 0.184 0.000 0.922 159 L HN 0.429 nan 8.230 nan 0.000 0.443 160 E N -0.387 119.820 120.200 0.012 0.000 2.072 160 E HA -0.209 4.141 4.350 0.000 0.000 0.191 160 E C 2.196 178.816 176.600 0.034 0.000 0.985 160 E CA 0.497 56.900 56.400 0.004 0.000 0.801 160 E CB 0.014 29.692 29.700 -0.037 0.000 0.750 160 E HN 0.290 nan 8.360 nan 0.000 0.452 161 L N 1.279 122.531 121.223 0.049 0.000 2.083 161 L HA -0.152 4.188 4.340 0.000 0.000 0.209 161 L C 2.007 178.914 176.870 0.062 0.000 1.083 161 L CA 1.645 56.517 54.840 0.052 0.000 0.752 161 L CB -0.600 41.497 42.059 0.064 0.000 0.899 161 L HN 0.189 nan 8.230 nan 0.000 0.433 162 T N -0.154 114.449 114.554 0.082 0.000 2.821 162 T HA -0.110 4.240 4.350 0.000 0.000 0.267 162 T C 1.951 176.705 174.700 0.091 0.000 1.046 162 T CA 0.793 62.947 62.100 0.092 0.000 1.139 162 T CB -0.053 68.882 68.868 0.112 0.000 0.871 162 T HN 0.365 nan 8.240 nan 0.000 0.454 163 R N 1.443 121.993 120.500 0.082 0.000 2.062 163 R HA -0.045 4.295 4.340 0.000 0.000 0.231 163 R C 2.069 178.409 176.300 0.067 0.000 1.136 163 R CA 1.326 57.472 56.100 0.076 0.000 0.948 163 R CB -0.718 29.620 30.300 0.064 0.000 0.845 163 R HN 0.394 nan 8.270 nan 0.000 0.430 164 D N 1.036 121.468 120.400 0.055 0.000 2.123 164 D HA -0.138 4.502 4.640 0.000 0.000 0.196 164 D C 1.997 178.332 176.300 0.059 0.000 0.992 164 D CA 0.902 54.931 54.000 0.047 0.000 0.833 164 D CB -0.147 40.673 40.800 0.034 0.000 0.954 164 D HN -0.002 nan 8.370 nan 0.000 0.455 165 L N 0.945 122.210 121.223 0.070 0.000 2.027 165 L HA -0.050 4.290 4.340 0.000 0.000 0.206 165 L C 2.369 179.312 176.870 0.121 0.000 1.074 165 L CA 1.318 56.212 54.840 0.090 0.000 0.745 165 L CB -1.051 41.059 42.059 0.086 0.000 0.898 165 L HN -0.049 nan 8.230 nan 0.000 0.433 166 A N -1.588 121.305 122.820 0.121 0.000 1.933 166 A HA -0.252 4.068 4.320 0.000 0.000 0.218 166 A C 2.214 179.866 177.584 0.112 0.000 1.175 166 A CA 1.643 53.764 52.037 0.141 0.000 0.628 166 A CB -0.438 18.641 19.000 0.131 0.000 0.814 166 A HN 0.567 nan 8.150 nan 0.000 0.444 167 Q N -1.301 118.550 119.800 0.085 0.000 2.187 167 Q HA -0.091 4.249 4.340 0.000 0.000 0.199 167 Q C 2.328 178.363 176.000 0.058 0.000 0.957 167 Q CA 1.118 56.959 55.803 0.063 0.000 0.857 167 Q CB -0.085 28.681 28.738 0.047 0.000 0.929 167 Q HN 0.727 nan 8.270 nan 0.000 0.453 168 R N 0.490 121.032 120.500 0.070 0.000 2.075 168 R HA -0.139 4.201 4.340 0.000 0.000 0.232 168 R C 1.761 178.118 176.300 0.095 0.000 1.126 168 R CA 1.160 57.297 56.100 0.061 0.000 0.963 168 R CB -0.028 30.311 30.300 0.066 0.000 0.858 168 R HN 0.125 nan 8.270 nan 0.000 0.435 169 I N 1.303 121.974 120.570 0.168 0.000 2.394 169 I HA -0.192 3.978 4.170 0.000 0.000 0.251 169 I C 2.558 178.795 176.117 0.199 0.000 1.136 169 I CA 1.291 62.761 61.300 0.283 0.000 1.425 169 I CB -0.590 37.577 38.000 0.277 0.000 1.079 169 I HN 0.323 nan 8.210 nan 0.000 0.425 170 Q N 0.634 120.493 119.800 0.099 0.000 2.083 170 Q HA -0.240 4.100 4.340 0.000 0.000 0.198 170 Q C 2.293 178.309 176.000 0.028 0.000 0.969 170 Q CA 1.570 57.402 55.803 0.049 0.000 0.838 170 Q CB 0.037 28.800 28.738 0.042 0.000 0.900 170 Q HN 0.432 nan 8.270 nan 0.000 0.436 171 K N -0.052 120.356 120.400 0.014 0.000 2.076 171 K HA -0.116 4.204 4.320 0.000 0.000 0.204 171 K C 2.215 178.768 176.600 -0.079 0.000 1.051 171 K CA 0.836 57.108 56.287 -0.025 0.000 0.949 171 K CB 0.084 32.569 32.500 -0.025 0.000 0.726 171 K HN -0.072 nan 8.250 nan 0.000 0.443 172 K N 0.139 120.469 120.400 -0.117 0.000 2.007 172 K HA -0.073 4.247 4.320 0.000 0.000 0.206 172 K C 1.544 177.860 176.600 -0.474 0.000 1.047 172 K CA 1.440 57.522 56.287 -0.342 0.000 0.937 172 K CB -0.025 32.177 32.500 -0.496 0.000 0.718 172 K HN 0.138 nan 8.250 nan 0.000 0.438 173 F N 1.200 121.041 119.950 -0.182 0.000 2.727 173 F HA 0.209 4.736 4.527 0.000 0.000 0.302 173 F C 0.451 176.171 175.800 -0.133 0.000 1.097 173 F CA -0.198 57.684 58.000 -0.197 0.000 1.330 173 F CB 0.402 39.234 39.000 -0.279 0.000 1.084 173 F HN -0.111 nan 8.300 nan 0.000 0.578 174 K N 0.561 120.986 120.400 0.043 0.000 3.117 174 K HA -0.157 4.163 4.320 0.000 0.000 0.269 174 K C -0.527 176.076 176.600 0.005 0.000 1.098 174 K CA 0.198 56.491 56.287 0.011 0.000 0.785 174 K CB -2.003 30.494 32.500 -0.006 0.000 1.242 174 K HN 0.165 nan 8.250 nan 0.000 0.491 175 L N 0.546 121.761 121.223 -0.013 0.000 2.395 175 L HA 0.207 4.547 4.340 0.000 0.000 0.269 175 L C 0.853 177.695 176.870 -0.046 0.000 1.133 175 L CA -0.134 54.658 54.840 -0.081 0.000 0.812 175 L CB 0.823 42.724 42.059 -0.263 0.000 1.125 175 L HN -0.065 nan 8.230 nan 0.000 0.452 176 K N 2.533 122.915 120.400 -0.029 0.000 2.262 176 K HA 0.388 4.708 4.320 0.000 0.000 0.288 176 K C -0.465 176.148 176.600 0.022 0.000 1.090 176 K CA -0.097 56.192 56.287 0.003 0.000 0.918 176 K CB 0.084 32.591 32.500 0.012 0.000 1.139 176 K HN 0.218 nan 8.250 nan 0.000 0.462 177 L N 1.499 122.743 121.223 0.035 0.000 2.335 177 L HA 0.576 4.916 4.340 0.000 0.000 0.268 177 L C -0.264 176.650 176.870 0.072 0.000 1.016 177 L CA -0.662 54.222 54.840 0.073 0.000 0.805 177 L CB 1.457 43.568 42.059 0.087 0.000 1.311 177 L HN 0.452 nan 8.230 nan 0.000 0.456 178 R N 1.020 121.574 120.500 0.089 0.000 2.483 178 R HA 0.547 4.887 4.340 0.000 0.000 0.303 178 R C -1.609 174.744 176.300 0.088 0.000 0.987 178 R CA -0.564 55.583 56.100 0.079 0.000 0.881 178 R CB 0.822 31.168 30.300 0.077 0.000 1.177 178 R HN 0.573 nan 8.270 nan 0.000 0.451 179 L N 6.580 127.851 121.223 0.080 0.000 2.410 179 L HA 0.297 4.637 4.340 0.000 0.000 0.273 179 L C -1.588 175.337 176.870 0.092 0.000 1.144 179 L CA -1.711 53.180 54.840 0.086 0.000 0.863 179 L CB 0.483 42.586 42.059 0.074 0.000 1.140 179 L HN 0.472 nan 8.230 nan 0.000 0.463 180 P HA 0.007 nan 4.420 nan 0.000 0.271 180 P C -1.233 176.138 177.300 0.118 0.000 1.218 180 P CA -0.370 62.797 63.100 0.113 0.000 0.780 180 P CB 1.049 32.825 31.700 0.128 0.000 0.901 181 Q N 2.419 122.286 119.800 0.112 0.000 2.322 181 Q HA 0.315 4.655 4.340 0.000 0.000 0.265 181 Q C -1.221 174.866 176.000 0.144 0.000 0.985 181 Q CA -0.927 54.950 55.803 0.123 0.000 0.849 181 Q CB 0.754 29.542 28.738 0.084 0.000 1.274 181 Q HN 0.359 nan 8.270 nan 0.000 0.449 182 F N 4.820 124.793 119.950 0.038 0.000 2.543 182 F HA 0.330 4.857 4.527 -0.000 0.000 0.375 182 F C -1.297 174.516 175.800 0.022 0.000 1.075 182 F CA 0.100 58.120 58.000 0.032 0.000 1.225 182 F CB 0.586 39.604 39.000 0.030 0.000 1.099 182 F HN 0.259 nan 8.300 nan 0.000 0.561 183 V N 6.745 126.250 119.914 -0.681 0.000 2.638 183 V HA 0.376 4.496 4.120 0.000 0.000 0.306 183 V C -0.821 174.799 176.094 -0.790 0.000 1.052 183 V CA -0.718 61.242 62.300 -0.567 0.000 0.885 183 V CB 1.662 33.336 31.823 -0.250 0.000 0.999 183 V HN 0.809 nan 8.190 nan 0.000 0.424 184 Q N 3.113 122.539 119.800 -0.624 0.000 2.423 184 Q HA 0.494 4.834 4.340 0.000 0.000 0.278 184 Q C -0.643 175.240 176.000 -0.195 0.000 1.097 184 Q CA -0.825 54.732 55.803 -0.409 0.000 0.809 184 Q CB 2.158 30.716 28.738 -0.299 0.000 1.391 184 Q HN 0.635 nan 8.270 nan 0.000 0.428 185 N N 1.561 120.181 118.700 -0.133 0.000 2.454 185 N HA -0.082 4.658 4.740 0.000 0.000 0.260 185 N C 0.576 176.054 175.510 -0.055 0.000 1.218 185 N CA 0.416 53.412 53.050 -0.089 0.000 0.904 185 N CB 0.956 39.396 38.487 -0.078 0.000 1.065 185 N HN 0.859 nan 8.380 nan 0.000 0.462 186 K N 3.184 123.557 120.400 -0.046 0.000 2.148 186 K HA -0.106 4.214 4.320 0.000 0.000 0.204 186 K C 0.269 176.859 176.600 -0.016 0.000 1.050 186 K CA 1.311 57.582 56.287 -0.026 0.000 0.942 186 K CB 0.236 32.718 32.500 -0.030 0.000 0.724 186 K HN 0.460 nan 8.250 nan 0.000 0.446 187 D N 0.874 121.264 120.400 -0.018 0.000 2.369 187 D HA -0.060 4.580 4.640 0.000 0.000 0.231 187 D C 1.242 177.553 176.300 0.017 0.000 0.967 187 D CA 1.683 55.682 54.000 -0.002 0.000 0.905 187 D CB 0.274 41.072 40.800 -0.004 0.000 1.044 187 D HN 0.448 nan 8.370 nan 0.000 0.487 188 T N -0.266 114.291 114.554 0.005 0.000 3.243 188 T HA 0.050 4.400 4.350 0.000 0.000 0.264 188 T C 0.865 175.570 174.700 0.008 0.000 1.000 188 T CA -0.440 61.667 62.100 0.013 0.000 0.901 188 T CB -0.683 68.188 68.868 0.004 0.000 1.083 188 T HN -0.026 nan 8.240 nan 0.000 0.559 189 N N 1.183 119.890 118.700 0.012 0.000 2.573 189 N HA -0.095 4.645 4.740 0.000 0.000 0.187 189 N C 0.823 176.362 175.510 0.048 0.000 1.107 189 N CA 0.309 53.373 53.050 0.024 0.000 0.918 189 N CB -0.060 38.452 38.487 0.042 0.000 0.966 189 N HN 0.450 nan 8.380 nan 0.000 0.448 190 R N 0.155 120.682 120.500 0.045 0.000 2.928 190 R HA 0.250 4.590 4.340 0.000 0.000 0.248 190 R C -1.442 174.882 176.300 0.040 0.000 1.796 190 R CA -0.595 55.534 56.100 0.048 0.000 1.477 190 R CB -0.077 30.251 30.300 0.047 0.000 1.484 190 R HN 0.035 nan 8.270 nan 0.000 0.623 191 I N 3.615 124.213 120.570 0.047 0.000 2.618 191 I HA 0.032 4.202 4.170 0.000 0.000 0.284 191 I C 0.733 176.859 176.117 0.014 0.000 1.146 191 I CA 0.702 62.024 61.300 0.037 0.000 1.425 191 I CB 0.505 38.541 38.000 0.059 0.000 1.383 191 I HN 0.318 nan 8.210 nan 0.000 0.562 192 M N 4.462 124.058 119.600 -0.006 0.000 2.359 192 M HA 0.210 4.690 4.480 0.000 0.000 0.322 192 M C 0.160 176.433 176.300 -0.045 0.000 1.166 192 M CA -0.555 54.730 55.300 -0.025 0.000 1.067 192 M CB 0.534 33.117 32.600 -0.029 0.000 1.523 192 M HN 0.504 nan 8.290 nan 0.000 0.467 193 D N 1.576 121.946 120.400 -0.050 0.000 2.425 193 D HA 0.070 4.710 4.640 0.000 0.000 0.247 193 D C 0.848 177.125 176.300 -0.038 0.000 1.147 193 D CA -0.022 53.949 54.000 -0.049 0.000 0.879 193 D CB 0.964 41.752 40.800 -0.019 0.000 1.179 193 D HN 0.524 nan 8.370 nan 0.000 0.456 194 L N 3.877 125.084 121.223 -0.027 0.000 2.201 194 L HA -0.139 4.201 4.340 0.000 0.000 0.212 194 L C 2.088 178.970 176.870 0.020 0.000 1.105 194 L CA 0.590 55.418 54.840 -0.020 0.000 0.775 194 L CB -0.358 41.688 42.059 -0.021 0.000 0.913 194 L HN 0.479 nan 8.230 nan 0.000 0.440 195 F N 0.597 120.507 119.950 -0.067 0.000 2.262 195 F HA 0.015 4.542 4.527 0.000 0.000 0.292 195 F C 0.823 176.596 175.800 -0.045 0.000 1.081 195 F CA 0.560 58.529 58.000 -0.052 0.000 1.355 195 F CB 0.270 39.242 39.000 -0.047 0.000 1.069 195 F HN -0.037 nan 8.300 nan 0.000 0.506 196 D N 1.484 121.746 120.400 -0.230 0.000 2.375 196 D HA 0.272 4.912 4.640 0.000 0.000 0.259 196 D C -2.244 173.976 176.300 -0.133 0.000 1.235 196 D CA -2.644 51.181 54.000 -0.291 0.000 0.924 196 D CB 1.124 41.814 40.800 -0.183 0.000 1.143 196 D HN -0.002 nan 8.370 nan 0.000 0.529 197 P HA -0.051 nan 4.420 nan 0.000 0.244 197 P C 0.800 178.062 177.300 -0.063 0.000 1.211 197 P CA 0.601 63.649 63.100 -0.088 0.000 0.760 197 P CB -0.097 31.546 31.700 -0.096 0.000 0.961 198 T N -4.590 109.925 114.554 -0.065 0.000 3.060 198 T HA 0.112 4.462 4.350 0.000 0.000 0.249 198 T C 0.742 175.426 174.700 -0.026 0.000 1.079 198 T CA -0.034 62.041 62.100 -0.041 0.000 1.013 198 T CB 0.254 69.096 68.868 -0.042 0.000 0.975 198 T HN 0.022 nan 8.240 nan 0.000 0.518 199 K N 2.016 122.399 120.400 -0.028 0.000 2.259 199 K HA 0.382 4.702 4.320 0.000 0.000 0.249 199 K C -0.436 176.154 176.600 -0.016 0.000 0.942 199 K CA -0.794 55.485 56.287 -0.013 0.000 0.816 199 K CB 1.938 34.436 32.500 -0.003 0.000 1.155 199 K HN 0.333 nan 8.250 nan 0.000 0.428 200 K N 3.359 123.755 120.400 -0.008 0.000 2.168 200 K HA 0.139 4.459 4.320 0.000 0.000 0.258 200 K C 0.066 176.639 176.600 -0.045 0.000 1.010 200 K CA -0.525 55.755 56.287 -0.011 0.000 0.929 200 K CB 0.922 33.430 32.500 0.014 0.000 0.998 200 K HN 0.572 nan 8.250 nan 0.000 0.479 201 M N 2.598 122.149 119.600 -0.081 0.000 2.217 201 M HA 0.054 4.534 4.480 0.000 0.000 0.352 201 M C -1.213 174.888 176.300 -0.333 0.000 1.376 201 M CA 0.643 55.810 55.300 -0.223 0.000 1.107 201 M CB 0.488 32.934 32.600 -0.257 0.000 1.723 201 M HN 0.801 nan 8.290 nan 0.000 0.461 202 S N 3.770 119.264 115.700 -0.342 0.000 2.546 202 S HA 0.340 4.810 4.470 0.000 0.000 0.274 202 S C 0.226 174.781 174.600 -0.074 0.000 1.121 202 S CA -1.025 57.074 58.200 -0.168 0.000 0.887 202 S CB 2.267 65.463 63.200 -0.007 0.000 1.094 202 S HN 0.740 nan 8.310 nan 0.000 0.474 203 K N 1.273 121.777 120.400 0.173 0.000 2.103 203 K HA -0.120 4.200 4.320 0.000 0.000 0.207 203 K C 2.075 178.779 176.600 0.173 0.000 1.048 203 K CA 1.752 58.200 56.287 0.268 0.000 0.930 203 K CB -0.262 32.389 32.500 0.252 0.000 0.716 203 K HN 0.695 nan 8.250 nan 0.000 0.444 204 S N 0.586 116.351 115.700 0.109 0.000 2.481 204 S HA -0.011 4.459 4.470 0.000 0.000 0.231 204 S C 0.852 175.490 174.600 0.064 0.000 0.996 204 S CA -0.074 58.174 58.200 0.080 0.000 0.942 204 S CB -0.093 63.147 63.200 0.066 0.000 0.768 204 S HN -0.010 nan 8.310 nan 0.000 0.520 205 S N 2.623 118.353 115.700 0.051 0.000 2.563 205 S HA 0.106 4.576 4.470 0.000 0.000 0.294 205 S C 1.193 175.817 174.600 0.041 0.000 1.279 205 S CA -0.390 57.830 58.200 0.033 0.000 1.069 205 S CB 0.581 63.781 63.200 0.000 0.000 0.828 205 S HN 0.365 nan 8.310 nan 0.000 0.497 206 K N 2.887 123.300 120.400 0.022 0.000 2.062 206 K HA -0.046 4.274 4.320 0.000 0.000 0.205 206 K C 0.742 177.326 176.600 -0.027 0.000 1.051 206 K CA 0.754 57.044 56.287 0.005 0.000 0.941 206 K CB -0.392 32.106 32.500 -0.003 0.000 0.719 206 K HN 0.643 nan 8.250 nan 0.000 0.440 207 N N 2.133 120.795 118.700 -0.064 0.000 2.555 207 N HA -0.006 4.734 4.740 0.000 0.000 0.244 207 N C 0.569 176.023 175.510 -0.092 0.000 1.114 207 N CA -0.095 52.862 53.050 -0.156 0.000 0.963 207 N CB 0.396 38.662 38.487 -0.369 0.000 1.276 207 N HN 0.083 nan 8.380 nan 0.000 0.510 208 Q N 1.157 120.934 119.800 -0.038 0.000 2.368 208 Q HA -0.133 4.207 4.340 0.000 0.000 0.210 208 Q C 0.860 176.822 176.000 -0.063 0.000 0.982 208 Q CA 0.818 56.627 55.803 0.009 0.000 0.884 208 Q CB 0.107 28.926 28.738 0.135 0.000 0.933 208 Q HN 0.660 nan 8.270 nan 0.000 0.460 209 N N -0.283 118.369 118.700 -0.080 0.000 2.453 209 N HA -0.078 4.662 4.740 0.000 0.000 0.183 209 N C 1.475 176.960 175.510 -0.041 0.000 1.041 209 N CA 1.070 54.082 53.050 -0.063 0.000 0.900 209 N CB 0.051 38.493 38.487 -0.074 0.000 0.961 209 N HN 0.285 nan 8.380 nan 0.000 0.443 210 G N -0.251 108.527 108.800 -0.037 0.000 2.939 210 G HA2 0.157 4.117 3.960 0.000 0.000 0.210 210 G HA3 0.157 4.117 3.960 0.000 0.000 0.210 210 G C 0.306 175.136 174.900 -0.117 0.000 1.160 210 G CA 0.050 45.151 45.100 0.003 0.000 0.770 210 G HN 0.031 nan 8.290 nan 0.000 0.543 211 V N 2.243 122.013 119.914 -0.240 0.000 2.448 211 V HA 0.361 4.481 4.120 0.000 0.000 0.295 211 V C -0.608 175.178 176.094 -0.512 0.000 1.025 211 V CA -0.969 61.075 62.300 -0.426 0.000 0.859 211 V CB 2.062 33.508 31.823 -0.628 0.000 0.988 211 V HN 0.018 nan 8.190 nan 0.000 0.431 212 I N 5.379 125.755 120.570 -0.323 0.000 2.287 212 I HA 0.306 4.476 4.170 0.000 0.000 0.290 212 I C -0.280 175.749 176.117 -0.147 0.000 1.069 212 I CA -0.472 60.707 61.300 -0.201 0.000 1.237 212 I CB 0.219 38.176 38.000 -0.072 0.000 1.418 212 I HN 0.507 nan 8.210 nan 0.000 0.481 213 Y N 5.000 125.340 120.300 0.067 0.000 2.346 213 Y HA 0.061 4.611 4.550 0.000 0.000 0.330 213 Y C 1.309 177.232 175.900 0.039 0.000 1.178 213 Y CA -0.566 57.581 58.100 0.078 0.000 1.331 213 Y CB 0.582 39.075 38.460 0.055 0.000 1.253 213 Y HN 0.333 nan 8.280 nan 0.000 0.529 214 L N 1.938 123.274 121.223 0.187 0.000 2.349 214 L HA -0.191 4.149 4.340 0.000 0.000 0.220 214 L C 1.311 178.215 176.870 0.056 0.000 1.130 214 L CA 1.587 56.470 54.840 0.070 0.000 0.791 214 L CB -0.980 41.102 42.059 0.037 0.000 0.918 214 L HN 0.754 nan 8.230 nan 0.000 0.444 215 D N -3.427 117.032 120.400 0.097 0.000 2.402 215 D HA 0.035 4.675 4.640 0.000 0.000 0.216 215 D C 0.114 176.459 176.300 0.074 0.000 1.128 215 D CA -0.368 53.668 54.000 0.059 0.000 0.833 215 D CB -0.349 40.472 40.800 0.035 0.000 0.971 215 D HN 0.018 nan 8.370 nan 0.000 0.503 216 D N 2.584 123.053 120.400 0.114 0.000 2.424 216 D HA 0.125 4.765 4.640 0.000 0.000 0.244 216 D C -1.927 174.404 176.300 0.053 0.000 1.134 216 D CA -1.073 52.991 54.000 0.106 0.000 0.881 216 D CB 1.014 41.884 40.800 0.117 0.000 1.191 216 D HN 0.167 nan 8.370 nan 0.000 0.445 217 P HA 0.069 nan 4.420 nan 0.000 0.276 217 P C 0.577 177.888 177.300 0.018 0.000 1.244 217 P CA -0.491 62.624 63.100 0.024 0.000 0.801 217 P CB 1.176 32.889 31.700 0.021 0.000 1.006 218 K N 2.337 122.743 120.400 0.010 0.000 2.071 218 K HA -0.270 4.050 4.320 0.000 0.000 0.217 218 K C 1.597 178.202 176.600 0.009 0.000 1.054 218 K CA 2.477 58.768 56.287 0.007 0.000 0.937 218 K CB -0.971 31.532 32.500 0.004 0.000 0.719 218 K HN 0.342 nan 8.250 nan 0.000 0.454 219 E N -0.351 119.856 120.200 0.011 0.000 2.110 219 E HA -0.088 4.262 4.350 0.000 0.000 0.193 219 E C 2.022 178.630 176.600 0.013 0.000 0.988 219 E CA 1.274 57.681 56.400 0.011 0.000 0.804 219 E CB -0.172 29.535 29.700 0.011 0.000 0.745 219 E HN 0.164 nan 8.360 nan 0.000 0.458 220 V N 0.594 120.519 119.914 0.018 0.000 2.295 220 V HA -0.219 3.901 4.120 0.000 0.000 0.246 220 V C 2.325 178.428 176.094 0.015 0.000 1.049 220 V CA 1.696 64.010 62.300 0.022 0.000 1.024 220 V CB -0.567 31.280 31.823 0.040 0.000 0.648 220 V HN 0.322 nan 8.190 nan 0.000 0.447 221 V N -0.577 119.345 119.914 0.012 0.000 2.515 221 V HA -0.154 3.966 4.120 0.000 0.000 0.250 221 V C 2.245 178.338 176.094 -0.001 0.000 1.058 221 V CA 2.130 64.430 62.300 0.001 0.000 1.064 221 V CB 0.022 31.844 31.823 -0.002 0.000 0.675 221 V HN 0.307 nan 8.190 nan 0.000 0.461 222 V N 0.599 120.515 119.914 0.004 0.000 2.343 222 V HA -0.256 3.864 4.120 0.000 0.000 0.247 222 V C 2.608 178.706 176.094 0.006 0.000 1.051 222 V CA 2.693 64.997 62.300 0.006 0.000 1.036 222 V CB -0.768 31.060 31.823 0.009 0.000 0.654 222 V HN 0.699 nan 8.190 nan 0.000 0.451 223 K N 0.021 120.425 120.400 0.007 0.000 2.057 223 K HA -0.185 4.135 4.320 0.000 0.000 0.206 223 K C 2.219 178.821 176.600 0.004 0.000 1.050 223 K CA 1.445 57.736 56.287 0.007 0.000 0.935 223 K CB -0.084 32.420 32.500 0.007 0.000 0.715 223 K HN 0.390 nan 8.250 nan 0.000 0.439 224 K N 0.432 120.831 120.400 -0.001 0.000 2.057 224 K HA -0.086 4.234 4.320 0.000 0.000 0.206 224 K C 2.162 178.759 176.600 -0.006 0.000 1.050 224 K CA 1.528 57.810 56.287 -0.007 0.000 0.935 224 K CB -0.155 32.330 32.500 -0.025 0.000 0.715 224 K HN 0.168 nan 8.250 nan 0.000 0.439 225 I N 0.819 121.383 120.570 -0.011 0.000 2.142 225 I HA -0.286 3.884 4.170 0.000 0.000 0.240 225 I C 2.668 178.780 176.117 -0.008 0.000 1.078 225 I CA 1.159 62.449 61.300 -0.016 0.000 1.343 225 I CB -0.280 37.711 38.000 -0.015 0.000 1.046 225 I HN 0.137 nan 8.210 nan 0.000 0.405 226 R N 0.993 121.494 120.500 0.003 0.000 2.139 226 R HA -0.224 4.116 4.340 0.000 0.000 0.243 226 R C 1.954 178.263 176.300 0.016 0.000 1.145 226 R CA 1.627 57.734 56.100 0.011 0.000 0.976 226 R CB -0.068 30.241 30.300 0.015 0.000 0.866 226 R HN 0.509 nan 8.270 nan 0.000 0.449 227 Q N -0.404 119.407 119.800 0.018 0.000 2.360 227 Q HA 0.214 4.554 4.340 0.000 0.000 0.202 227 Q C 0.124 176.149 176.000 0.041 0.000 0.915 227 Q CA 0.037 55.861 55.803 0.034 0.000 0.943 227 Q CB 0.749 29.512 28.738 0.042 0.000 1.064 227 Q HN 0.283 nan 8.270 nan 0.000 0.511 228 A N 1.944 124.773 122.820 0.014 0.000 2.565 228 A HA 0.089 4.409 4.320 0.000 0.000 0.237 228 A C 0.578 178.146 177.584 -0.026 0.000 1.053 228 A CA 0.313 52.347 52.037 -0.005 0.000 0.755 228 A CB 0.094 19.068 19.000 -0.043 0.000 0.980 228 A HN 0.251 nan 8.150 nan 0.000 0.506 229 T N 0.909 115.432 114.554 -0.052 0.000 2.910 229 T HA 0.535 4.885 4.350 0.000 0.000 0.293 229 T C 0.704 175.339 174.700 -0.108 0.000 1.015 229 T CA 0.318 62.368 62.100 -0.084 0.000 1.094 229 T CB 0.649 69.422 68.868 -0.159 0.000 0.968 229 T HN 1.137 nan 8.240 nan 0.000 0.521 230 T N 1.649 116.153 114.554 -0.083 0.000 1.672 230 T HA 0.645 4.995 4.350 0.000 0.000 0.180 230 T C -0.645 174.030 174.700 -0.041 0.000 0.699 230 T CA 0.188 62.225 62.100 -0.105 0.000 1.153 230 T CB 0.054 68.859 68.868 -0.106 0.000 3.217 230 T HN 0.848 nan 8.240 nan 0.000 0.426 231 D N -0.363 120.071 120.400 0.057 0.000 2.946 231 D HA 0.438 5.078 4.640 0.000 0.000 0.337 231 D C -0.218 175.998 176.300 -0.140 0.000 1.332 231 D CA -0.159 53.791 54.000 -0.084 0.000 0.935 231 D CB 0.517 41.284 40.800 -0.054 0.000 1.440 231 D HN 0.550 nan 8.370 nan 0.000 0.540 232 S N -1.421 113.972 115.700 -0.513 0.000 2.602 232 S HA 0.248 4.718 4.470 0.000 0.000 0.240 232 S C 0.044 174.412 174.600 -0.386 0.000 0.992 232 S CA -0.601 57.357 58.200 -0.403 0.000 0.971 232 S CB -0.662 62.317 63.200 -0.368 0.000 0.855 232 S HN 0.353 nan 8.310 nan 0.000 0.481 233 F N 1.882 121.852 119.950 0.034 0.000 2.530 233 F HA 0.359 4.886 4.527 0.000 0.000 0.292 233 F C 1.229 177.004 175.800 -0.041 0.000 1.109 233 F CA -0.456 57.554 58.000 0.017 0.000 1.450 233 F CB -0.960 38.076 39.000 0.060 0.000 1.114 233 F HN 0.377 nan 8.300 nan 0.000 0.560 234 N N 1.270 119.968 118.700 -0.003 0.000 2.708 234 N HA -0.256 4.484 4.740 0.000 0.000 0.255 234 N C -1.085 174.437 175.510 0.019 0.000 1.046 234 N CA 0.396 53.242 53.050 -0.341 0.000 0.715 234 N CB -1.194 37.115 38.487 -0.296 0.000 0.895 234 N HN 0.412 nan 8.380 nan 0.000 0.545 235 K N 1.214 121.793 120.400 0.298 0.000 2.687 235 K HA 0.335 4.655 4.320 0.000 0.000 0.249 235 K C -0.500 176.266 176.600 0.276 0.000 0.994 235 K CA -0.535 55.896 56.287 0.240 0.000 0.913 235 K CB 0.988 33.581 32.500 0.155 0.000 1.202 235 K HN 0.210 nan 8.250 nan 0.000 0.460 236 I N 5.158 125.868 120.570 0.234 0.000 2.347 236 I HA 0.163 4.333 4.170 0.000 0.000 0.294 236 I C -0.060 176.053 176.117 -0.008 0.000 1.090 236 I CA 0.080 61.410 61.300 0.049 0.000 1.314 236 I CB -0.160 37.851 38.000 0.018 0.000 1.423 236 I HN 0.574 nan 8.210 nan 0.000 0.503 237 R N 4.608 125.042 120.500 -0.110 0.000 2.741 237 R HA 0.431 4.771 4.340 0.000 0.000 0.276 237 R C -1.651 174.530 176.300 -0.198 0.000 1.028 237 R CA -0.931 55.116 56.100 -0.089 0.000 0.865 237 R CB 0.264 30.603 30.300 0.065 0.000 1.268 237 R HN 0.045 nan 8.270 nan 0.000 0.475 238 F N 0.971 120.921 119.950 -0.000 0.000 2.466 238 F HA 0.620 5.146 4.527 0.000 0.000 0.363 238 F C 0.475 176.265 175.800 -0.016 0.000 1.109 238 F CA 0.372 58.365 58.000 -0.011 0.000 1.161 238 F CB 1.454 40.452 39.000 -0.002 0.000 1.117 238 F HN 0.772 nan 8.300 nan 0.000 0.539 239 A N 1.868 124.736 122.820 0.081 0.000 3.124 239 A HA 0.366 4.686 4.320 0.000 0.000 0.295 239 A C 0.936 178.533 177.584 0.021 0.000 1.199 239 A CA -0.161 51.900 52.037 0.039 0.000 0.845 239 A CB -0.295 18.698 19.000 -0.012 0.000 1.381 239 A HN 0.669 nan 8.150 nan 0.000 0.537 240 S N 1.215 116.940 115.700 0.042 0.000 2.387 240 S HA -0.230 4.240 4.470 0.000 0.000 0.230 240 S C 1.852 176.460 174.600 0.013 0.000 1.035 240 S CA 1.472 59.688 58.200 0.026 0.000 1.014 240 S CB -0.228 62.996 63.200 0.040 0.000 0.836 240 S HN 0.580 nan 8.310 nan 0.000 0.466 241 K N 1.437 121.844 120.400 0.012 0.000 1.973 241 K HA -0.058 4.262 4.320 0.000 0.000 0.212 241 K C 2.749 179.359 176.600 0.017 0.000 1.047 241 K CA 2.037 58.329 56.287 0.009 0.000 0.937 241 K CB -1.395 31.107 32.500 0.003 0.000 0.721 241 K HN 0.757 nan 8.250 nan 0.000 0.440 242 T N -0.863 113.697 114.554 0.011 0.000 3.043 242 T HA 0.001 4.351 4.350 0.000 0.000 0.263 242 T C 0.949 175.728 174.700 0.132 0.000 1.094 242 T CA 0.436 62.562 62.100 0.044 0.000 1.127 242 T CB 0.103 68.930 68.868 -0.067 0.000 0.905 242 T HN 0.178 nan 8.240 nan 0.000 0.490 243 Q N 1.144 120.986 119.800 0.071 0.000 3.048 243 Q HA 0.234 4.574 4.340 0.000 0.000 0.337 243 Q C -2.157 173.838 176.000 -0.008 0.000 0.845 243 Q CA -1.863 53.989 55.803 0.081 0.000 0.942 243 Q CB 1.877 30.664 28.738 0.082 0.000 1.454 243 Q HN 0.282 nan 8.270 nan 0.000 0.392 244 P HA -0.223 nan 4.420 nan 0.000 0.215 244 P C 1.277 178.531 177.300 -0.078 0.000 1.153 244 P CA 1.662 64.739 63.100 -0.039 0.000 0.853 244 P CB 0.273 31.953 31.700 -0.034 0.000 0.788 245 G N 0.600 109.342 108.800 -0.098 0.000 2.511 245 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 245 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 245 G C 1.824 176.606 174.900 -0.197 0.000 1.218 245 G CA 1.233 46.250 45.100 -0.139 0.000 0.788 245 G HN 0.161 nan 8.290 nan 0.000 0.560 246 V N 1.040 120.801 119.914 -0.254 0.000 2.324 246 V HA -0.221 3.899 4.120 0.000 0.000 0.250 246 V C 3.213 179.104 176.094 -0.339 0.000 1.060 246 V CA 2.474 64.552 62.300 -0.370 0.000 1.042 246 V CB -0.957 30.612 31.823 -0.424 0.000 0.650 246 V HN 0.440 nan 8.190 nan 0.000 0.450 247 T N -0.343 114.061 114.554 -0.251 0.000 2.708 247 T HA -0.236 4.114 4.350 0.000 0.000 0.266 247 T C 1.863 176.457 174.700 -0.178 0.000 1.037 247 T CA 1.847 63.799 62.100 -0.246 0.000 1.146 247 T CB -0.529 68.290 68.868 -0.082 0.000 0.865 247 T HN 0.606 nan 8.240 nan 0.000 0.435 248 N N 0.458 119.086 118.700 -0.119 0.000 2.069 248 N HA -0.105 4.635 4.740 0.000 0.000 0.191 248 N C 2.035 177.487 175.510 -0.097 0.000 1.031 248 N CA 1.208 54.214 53.050 -0.074 0.000 0.852 248 N CB -0.146 38.300 38.487 -0.068 0.000 1.018 248 N HN 0.369 nan 8.380 nan 0.000 0.423 249 M N 0.266 119.771 119.600 -0.160 0.000 2.175 249 M HA -0.129 4.351 4.480 0.000 0.000 0.264 249 M C 1.969 178.156 176.300 -0.189 0.000 1.063 249 M CA 0.805 56.004 55.300 -0.169 0.000 1.119 249 M CB -0.031 32.437 32.600 -0.220 0.000 1.377 249 M HN 0.195 nan 8.290 nan 0.000 0.415 250 L N -0.043 121.001 121.223 -0.298 0.000 1.994 250 L HA -0.186 4.154 4.340 0.000 0.000 0.208 250 L C 2.871 179.711 176.870 -0.049 0.000 1.071 250 L CA 2.485 57.117 54.840 -0.347 0.000 0.745 250 L CB -1.766 39.722 42.059 -0.952 0.000 0.892 250 L HN 0.406 nan 8.230 nan 0.000 0.431 251 T N -1.363 113.223 114.554 0.053 0.000 2.867 251 T HA -0.126 4.224 4.350 0.000 0.000 0.268 251 T C 1.929 176.692 174.700 0.103 0.000 1.057 251 T CA 0.768 62.994 62.100 0.210 0.000 1.136 251 T CB 0.027 69.030 68.868 0.225 0.000 0.874 251 T HN 0.054 nan 8.240 nan 0.000 0.466 252 I N 1.077 121.673 120.570 0.043 0.000 2.252 252 I HA 0.029 4.199 4.170 0.000 0.000 0.245 252 I C 2.530 178.674 176.117 0.046 0.000 1.102 252 I CA 0.691 62.015 61.300 0.040 0.000 1.385 252 I CB -1.460 36.548 38.000 0.014 0.000 1.064 252 I HN 0.353 nan 8.210 nan 0.000 0.414 253 L N 0.887 122.127 121.223 0.028 0.000 2.012 253 L HA -0.279 4.061 4.340 0.000 0.000 0.210 253 L C 2.638 179.551 176.870 0.071 0.000 1.073 253 L CA 1.856 56.720 54.840 0.041 0.000 0.748 253 L CB -0.349 41.728 42.059 0.029 0.000 0.891 253 L HN 0.262 nan 8.230 nan 0.000 0.431 254 K N -0.362 120.101 120.400 0.104 0.000 2.097 254 K HA -0.189 4.131 4.320 0.000 0.000 0.206 254 K C 1.921 178.567 176.600 0.077 0.000 1.049 254 K CA 1.373 57.728 56.287 0.113 0.000 0.933 254 K CB -0.060 32.545 32.500 0.175 0.000 0.717 254 K HN 0.432 nan 8.250 nan 0.000 0.442 255 A N 1.039 123.904 122.820 0.075 0.000 1.929 255 A HA -0.046 4.274 4.320 0.000 0.000 0.216 255 A C 2.033 179.661 177.584 0.074 0.000 1.176 255 A CA 0.941 53.016 52.037 0.064 0.000 0.628 255 A CB -0.431 18.607 19.000 0.064 0.000 0.816 255 A HN 0.298 nan 8.150 nan 0.000 0.444 256 L N -0.536 120.732 121.223 0.076 0.000 2.201 256 L HA -0.091 4.249 4.340 0.000 0.000 0.212 256 L C 2.170 179.068 176.870 0.046 0.000 1.105 256 L CA 0.634 55.515 54.840 0.068 0.000 0.775 256 L CB -0.501 41.587 42.059 0.047 0.000 0.913 256 L HN 0.351 nan 8.230 nan 0.000 0.440 257 L N -0.324 120.923 121.223 0.040 0.000 2.456 257 L HA -0.160 4.180 4.340 0.000 0.000 0.224 257 L C 2.144 179.026 176.870 0.020 0.000 1.148 257 L CA 0.951 55.805 54.840 0.023 0.000 0.825 257 L CB -0.323 41.748 42.059 0.021 0.000 0.937 257 L HN 0.205 nan 8.230 nan 0.000 0.450 258 K N -0.494 119.924 120.400 0.030 0.000 2.418 258 K HA 0.021 4.341 4.320 0.000 0.000 0.195 258 K C 0.301 176.917 176.600 0.028 0.000 1.035 258 K CA 0.112 56.413 56.287 0.024 0.000 1.003 258 K CB 0.273 32.787 32.500 0.024 0.000 0.793 258 K HN 0.158 nan 8.250 nan 0.000 0.494 259 E N 0.753 120.976 120.200 0.037 0.000 2.338 259 E HA 0.020 4.370 4.350 0.000 0.000 0.272 259 E C -2.006 174.605 176.600 0.019 0.000 1.029 259 E CA -1.859 54.564 56.400 0.039 0.000 0.872 259 E CB 0.875 30.602 29.700 0.046 0.000 1.015 259 E HN -0.098 nan 8.360 nan 0.000 0.417 260 P HA -0.173 nan 4.420 nan 0.000 0.218 260 P C 1.441 178.742 177.300 0.001 0.000 1.146 260 P CA 1.026 64.130 63.100 0.007 0.000 0.813 260 P CB 0.165 31.870 31.700 0.007 0.000 0.778 261 V N -3.629 116.284 119.914 -0.001 0.000 2.667 261 V HA -0.009 4.111 4.120 0.000 0.000 0.252 261 V C 1.250 177.340 176.094 -0.007 0.000 1.065 261 V CA 1.660 63.956 62.300 -0.007 0.000 1.083 261 V CB -1.157 30.657 31.823 -0.015 0.000 0.692 261 V HN 0.055 nan 8.190 nan 0.000 0.468 262 N N 0.522 119.219 118.700 -0.004 0.000 2.279 262 N HA 0.095 4.835 4.740 0.000 0.000 0.226 262 N C 1.431 176.936 175.510 -0.009 0.000 1.126 262 N CA 0.357 53.404 53.050 -0.006 0.000 0.846 262 N CB 0.805 39.291 38.487 -0.002 0.000 1.050 262 N HN 0.584 nan 8.380 nan 0.000 0.502 263 Q N 1.197 120.993 119.800 -0.007 0.000 2.014 263 Q HA -0.123 4.217 4.340 0.000 0.000 0.207 263 Q C 1.997 177.988 176.000 -0.014 0.000 0.993 263 Q CA 1.876 57.674 55.803 -0.008 0.000 0.850 263 Q CB -0.647 28.087 28.738 -0.006 0.000 0.916 263 Q HN 0.219 nan 8.270 nan 0.000 0.417 264 S N -0.974 114.718 115.700 -0.013 0.000 2.400 264 S HA -0.111 4.359 4.470 0.000 0.000 0.232 264 S C 1.837 176.422 174.600 -0.025 0.000 1.025 264 S CA 1.192 59.383 58.200 -0.015 0.000 0.993 264 S CB -0.369 62.825 63.200 -0.010 0.000 0.808 264 S HN 0.513 nan 8.310 nan 0.000 0.478 265 L N 0.376 121.582 121.223 -0.028 0.000 2.109 265 L HA -0.027 4.313 4.340 0.000 0.000 0.207 265 L C 2.710 179.535 176.870 -0.075 0.000 1.086 265 L CA 1.822 56.635 54.840 -0.045 0.000 0.760 265 L CB -0.685 41.355 42.059 -0.031 0.000 0.910 265 L HN 0.404 nan 8.230 nan 0.000 0.437 266 T N -0.639 113.882 114.554 -0.055 0.000 2.942 266 T HA -0.108 4.242 4.350 0.000 0.000 0.265 266 T C 1.624 176.283 174.700 -0.069 0.000 1.062 266 T CA 1.121 63.182 62.100 -0.065 0.000 1.139 266 T CB -0.083 68.766 68.868 -0.031 0.000 0.883 266 T HN 0.337 nan 8.240 nan 0.000 0.468 267 N N 1.661 120.332 118.700 -0.047 0.000 2.244 267 N HA -0.080 4.660 4.740 0.000 0.000 0.183 267 N C 1.992 177.477 175.510 -0.042 0.000 1.016 267 N CA 1.288 54.317 53.050 -0.035 0.000 0.866 267 N CB -0.235 38.239 38.487 -0.020 0.000 0.980 267 N HN 0.766 nan 8.380 nan 0.000 0.430 268 Q N -0.794 118.969 119.800 -0.061 0.000 2.302 268 Q HA 0.089 4.429 4.340 0.000 0.000 0.202 268 Q C 1.448 177.373 176.000 -0.125 0.000 0.936 268 Q CA 0.402 56.174 55.803 -0.051 0.000 0.886 268 Q CB -0.156 28.563 28.738 -0.031 0.000 0.986 268 Q HN 0.059 nan 8.270 nan 0.000 0.487 269 L N 0.867 121.908 121.223 -0.303 0.000 2.240 269 L HA 0.196 4.536 4.340 0.000 0.000 0.211 269 L C 0.998 177.652 176.870 -0.360 0.000 1.106 269 L CA 1.871 56.267 54.840 -0.740 0.000 0.793 269 L CB -0.468 41.173 42.059 -0.697 0.000 0.927 269 L HN 0.516 nan 8.230 nan 0.000 0.446 270 G N -0.818 107.896 108.800 -0.142 0.000 2.756 270 G HA2 -0.318 3.642 3.960 0.000 0.000 0.678 270 G HA3 -0.318 3.642 3.960 0.000 0.000 0.678 270 G C 0.463 175.347 174.900 -0.026 0.000 1.349 270 G CA 0.136 45.213 45.100 -0.038 0.000 0.847 270 G HN 0.263 nan 8.290 nan 0.000 0.548 271 N N -0.747 117.958 118.700 0.008 0.000 2.250 271 N HA -0.076 4.664 4.740 0.000 0.000 0.181 271 N C 0.416 175.956 175.510 0.050 0.000 1.017 271 N CA 0.734 53.796 53.050 0.020 0.000 0.866 271 N CB 0.081 38.578 38.487 0.017 0.000 0.985 271 N HN 0.546 nan 8.380 nan 0.000 0.429 272 D N 1.108 121.548 120.400 0.066 0.000 2.422 272 D HA 0.074 4.714 4.640 0.000 0.000 0.227 272 D C 1.289 177.685 176.300 0.160 0.000 1.190 272 D CA -0.130 53.932 54.000 0.104 0.000 0.905 272 D CB 0.484 41.338 40.800 0.089 0.000 1.034 272 D HN 0.211 nan 8.370 nan 0.000 0.507 273 L N 2.586 123.939 121.223 0.216 0.000 2.046 273 L HA -0.129 4.211 4.340 0.000 0.000 0.208 273 L C 2.147 179.274 176.870 0.428 0.000 1.077 273 L CA 0.985 56.023 54.840 0.330 0.000 0.747 273 L CB -0.220 42.080 42.059 0.400 0.000 0.896 273 L HN 0.439 nan 8.230 nan 0.000 0.432 274 E N 0.189 120.603 120.200 0.358 0.000 2.118 274 E HA -0.228 4.122 4.350 0.000 0.000 0.195 274 E C 2.276 179.019 176.600 0.240 0.000 0.992 274 E CA 1.164 57.748 56.400 0.306 0.000 0.804 274 E CB -0.119 29.738 29.700 0.261 0.000 0.741 274 E HN 0.520 nan 8.360 nan 0.000 0.458 275 A N 0.831 123.763 122.820 0.187 0.000 1.873 275 A HA -0.202 4.118 4.320 0.000 0.000 0.215 275 A C 2.022 179.656 177.584 0.083 0.000 1.186 275 A CA 1.251 53.358 52.037 0.117 0.000 0.616 275 A CB -0.801 18.254 19.000 0.092 0.000 0.823 275 A HN 0.393 nan 8.150 nan 0.000 0.442 276 Y N -0.752 119.528 120.300 -0.034 0.000 2.165 276 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 276 Y C 1.447 177.194 175.900 -0.254 0.000 1.155 276 Y CA 1.882 59.864 58.100 -0.197 0.000 1.164 276 Y CB -0.240 38.003 38.460 -0.362 0.000 0.978 276 Y HN 0.260 nan 8.280 nan 0.000 0.513 277 F N -1.046 118.998 119.950 0.157 0.000 2.773 277 F HA 0.101 4.628 4.527 0.000 0.000 0.304 277 F C 2.456 178.275 175.800 0.032 0.000 1.129 277 F CA 0.706 58.762 58.000 0.092 0.000 1.378 277 F CB -0.509 38.589 39.000 0.164 0.000 1.095 277 F HN -0.000 nan 8.300 nan 0.000 0.565 278 S N -0.012 115.765 115.700 0.129 0.000 2.382 278 S HA -0.173 4.297 4.470 0.000 0.000 0.228 278 S C 2.255 176.880 174.600 0.041 0.000 1.027 278 S CA 2.154 60.405 58.200 0.085 0.000 0.991 278 S CB -0.327 62.902 63.200 0.048 0.000 0.823 278 S HN 0.495 nan 8.310 nan 0.000 0.469 279 T N -2.017 112.524 114.554 -0.021 0.000 3.044 279 T HA 0.346 4.696 4.350 0.000 0.000 0.250 279 T C 0.602 175.290 174.700 -0.019 0.000 1.081 279 T CA -0.155 61.922 62.100 -0.039 0.000 1.040 279 T CB 0.138 68.951 68.868 -0.092 0.000 0.962 279 T HN 0.030 nan 8.240 nan 0.000 0.506 280 K N 2.469 122.885 120.400 0.027 0.000 2.127 280 K HA 0.610 4.930 4.320 0.000 0.000 0.240 280 K C 0.422 177.113 176.600 0.153 0.000 1.024 280 K CA -0.476 55.874 56.287 0.105 0.000 0.918 280 K CB 1.141 33.777 32.500 0.226 0.000 1.108 280 K HN 0.362 nan 8.250 nan 0.000 0.485 281 S N -0.909 114.884 115.700 0.156 0.000 2.747 281 S HA 0.291 4.761 4.470 0.000 0.000 0.300 281 S C 0.938 175.689 174.600 0.253 0.000 1.121 281 S CA -0.639 57.631 58.200 0.117 0.000 0.995 281 S CB 0.234 63.460 63.200 0.044 0.000 1.113 281 S HN 0.593 nan 8.310 nan 0.000 0.547 282 Y N -0.463 119.842 120.300 0.008 0.000 2.256 282 Y HA -0.140 4.410 4.550 0.000 0.000 0.288 282 Y C 2.159 178.048 175.900 -0.018 0.000 1.155 282 Y CA 0.478 58.558 58.100 -0.034 0.000 1.203 282 Y CB -0.215 38.220 38.460 -0.043 0.000 0.980 282 Y HN 0.482 nan 8.280 nan 0.000 0.530 283 L N 0.327 121.656 121.223 0.177 0.000 2.046 283 L HA -0.245 4.095 4.340 0.000 0.000 0.208 283 L C 1.786 178.732 176.870 0.126 0.000 1.077 283 L CA 1.695 56.602 54.840 0.113 0.000 0.747 283 L CB -0.611 41.499 42.059 0.084 0.000 0.896 283 L HN 0.136 nan 8.230 nan 0.000 0.432 284 D N -0.879 119.627 120.400 0.177 0.000 2.104 284 D HA -0.216 4.424 4.640 0.000 0.000 0.194 284 D C 2.108 178.607 176.300 0.331 0.000 0.994 284 D CA 1.410 55.567 54.000 0.261 0.000 0.830 284 D CB -0.320 40.677 40.800 0.328 0.000 0.959 284 D HN 0.224 nan 8.370 nan 0.000 0.452 285 L N 1.448 122.786 121.223 0.191 0.000 1.970 285 L HA -0.189 4.151 4.340 0.000 0.000 0.212 285 L C 1.967 178.805 176.870 -0.054 0.000 1.071 285 L CA 1.905 56.644 54.840 -0.168 0.000 0.751 285 L CB -0.516 41.224 42.059 -0.532 0.000 0.889 285 L HN -0.144 nan 8.230 nan 0.000 0.432 286 K N -0.338 120.041 120.400 -0.036 0.000 2.044 286 K HA -0.209 4.111 4.320 0.000 0.000 0.210 286 K C 1.955 178.570 176.600 0.025 0.000 1.049 286 K CA 1.768 58.042 56.287 -0.021 0.000 0.927 286 K CB -0.425 32.073 32.500 -0.003 0.000 0.713 286 K HN 0.423 nan 8.250 nan 0.000 0.443 287 N N 0.728 119.468 118.700 0.067 0.000 2.104 287 N HA -0.163 4.577 4.740 0.000 0.000 0.190 287 N C 1.714 177.274 175.510 0.083 0.000 1.024 287 N CA 1.481 54.575 53.050 0.074 0.000 0.853 287 N CB -0.407 38.136 38.487 0.093 0.000 1.008 287 N HN 0.228 nan 8.380 nan 0.000 0.424 288 A N 0.940 123.841 122.820 0.134 0.000 1.902 288 A HA -0.086 4.234 4.320 0.000 0.000 0.217 288 A C 2.249 179.877 177.584 0.074 0.000 1.181 288 A CA 0.995 53.114 52.037 0.136 0.000 0.623 288 A CB -0.740 18.431 19.000 0.284 0.000 0.818 288 A HN 0.243 nan 8.150 nan 0.000 0.443 289 L N 0.298 121.548 121.223 0.046 0.000 2.046 289 L HA -0.124 4.216 4.340 0.000 0.000 0.208 289 L C 2.737 179.611 176.870 0.007 0.000 1.077 289 L CA 2.920 57.766 54.840 0.010 0.000 0.747 289 L CB -0.928 41.114 42.059 -0.029 0.000 0.896 289 L HN 0.551 nan 8.230 nan 0.000 0.432 290 T N -2.867 111.693 114.554 0.010 0.000 2.867 290 T HA -0.219 4.131 4.350 0.000 0.000 0.268 290 T C 1.791 176.495 174.700 0.008 0.000 1.057 290 T CA 1.480 63.584 62.100 0.006 0.000 1.136 290 T CB -0.384 68.490 68.868 0.010 0.000 0.874 290 T HN 0.590 nan 8.240 nan 0.000 0.466 291 E N 0.803 121.013 120.200 0.017 0.000 2.028 291 E HA 0.008 4.358 4.350 0.000 0.000 0.191 291 E C 2.489 179.091 176.600 0.003 0.000 0.988 291 E CA 0.931 57.339 56.400 0.012 0.000 0.799 291 E CB -0.526 29.186 29.700 0.020 0.000 0.755 291 E HN 0.640 nan 8.360 nan 0.000 0.447 292 A N 0.180 123.005 122.820 0.007 0.000 1.972 292 A HA -0.147 4.173 4.320 0.000 0.000 0.219 292 A C 2.315 179.893 177.584 -0.010 0.000 1.169 292 A CA 1.949 53.987 52.037 0.002 0.000 0.635 292 A CB -0.751 18.256 19.000 0.013 0.000 0.810 292 A HN 0.341 nan 8.150 nan 0.000 0.446 293 T N -0.618 113.929 114.554 -0.012 0.000 2.770 293 T HA -0.067 4.283 4.350 0.000 0.000 0.263 293 T C 1.899 176.575 174.700 -0.038 0.000 1.039 293 T CA 1.405 63.489 62.100 -0.026 0.000 1.142 293 T CB -0.373 68.483 68.868 -0.020 0.000 0.868 293 T HN 0.145 nan 8.240 nan 0.000 0.435 294 V N 2.860 122.759 119.914 -0.024 0.000 2.343 294 V HA -0.199 3.921 4.120 0.000 0.000 0.247 294 V C 2.461 178.535 176.094 -0.032 0.000 1.051 294 V CA 1.480 63.765 62.300 -0.024 0.000 1.036 294 V CB -0.672 31.145 31.823 -0.012 0.000 0.654 294 V HN 0.452 nan 8.190 nan 0.000 0.451 295 N N 0.209 118.892 118.700 -0.028 0.000 2.069 295 N HA -0.160 4.580 4.740 0.000 0.000 0.191 295 N C 1.846 177.326 175.510 -0.050 0.000 1.031 295 N CA 1.436 54.468 53.050 -0.030 0.000 0.852 295 N CB -0.576 37.898 38.487 -0.021 0.000 1.018 295 N HN 0.340 nan 8.380 nan 0.000 0.423 296 L N 0.696 121.877 121.223 -0.070 0.000 1.976 296 L HA -0.123 4.217 4.340 0.000 0.000 0.209 296 L C 1.966 178.745 176.870 -0.151 0.000 1.071 296 L CA 1.507 56.273 54.840 -0.124 0.000 0.746 296 L CB -0.836 41.124 42.059 -0.164 0.000 0.890 296 L HN 0.048 nan 8.230 nan 0.000 0.432 297 L N -0.270 120.875 121.223 -0.130 0.000 1.989 297 L HA -0.197 4.143 4.340 0.000 0.000 0.211 297 L C 2.698 179.524 176.870 -0.073 0.000 1.071 297 L CA 1.394 56.168 54.840 -0.109 0.000 0.749 297 L CB -1.170 40.847 42.059 -0.070 0.000 0.890 297 L HN 0.044 nan 8.230 nan 0.000 0.431 298 V N 0.138 120.022 119.914 -0.051 0.000 2.469 298 V HA -0.309 3.811 4.120 0.000 0.000 0.251 298 V C 2.400 178.472 176.094 -0.037 0.000 1.064 298 V CA 1.899 64.179 62.300 -0.034 0.000 1.066 298 V CB -0.741 31.069 31.823 -0.023 0.000 0.667 298 V HN 0.636 nan 8.190 nan 0.000 0.461 299 N N 0.022 118.692 118.700 -0.049 0.000 2.270 299 N HA -0.136 4.604 4.740 0.000 0.000 0.181 299 N C 1.766 177.245 175.510 -0.051 0.000 1.016 299 N CA 1.242 54.265 53.050 -0.044 0.000 0.870 299 N CB 0.094 38.553 38.487 -0.046 0.000 0.979 299 N HN 0.337 nan 8.380 nan 0.000 0.431 300 I N 1.629 122.153 120.570 -0.076 0.000 2.277 300 I HA -0.150 4.020 4.170 0.000 0.000 0.243 300 I C 2.260 178.347 176.117 -0.049 0.000 1.094 300 I CA 0.971 62.226 61.300 -0.076 0.000 1.393 300 I CB -1.357 36.568 38.000 -0.126 0.000 1.078 300 I HN 0.201 nan 8.210 nan 0.000 0.417 301 Q N 0.129 119.903 119.800 -0.044 0.000 2.234 301 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 301 Q C 2.321 178.311 176.000 -0.016 0.000 0.980 301 Q CA 1.387 57.176 55.803 -0.024 0.000 0.869 301 Q CB -0.167 28.561 28.738 -0.017 0.000 0.912 301 Q HN 0.413 nan 8.270 nan 0.000 0.436 302 R N 1.334 121.822 120.500 -0.019 0.000 2.056 302 R HA -0.104 4.236 4.340 0.000 0.000 0.227 302 R C 1.816 178.110 176.300 -0.011 0.000 1.149 302 R CA 1.346 57.438 56.100 -0.012 0.000 0.937 302 R CB 0.005 30.297 30.300 -0.014 0.000 0.835 302 R HN 0.041 nan 8.270 nan 0.000 0.430 303 K N 0.177 120.567 120.400 -0.016 0.000 2.211 303 K HA -0.166 4.154 4.320 0.000 0.000 0.204 303 K C 2.302 178.891 176.600 -0.018 0.000 1.047 303 K CA 1.215 57.493 56.287 -0.015 0.000 0.935 303 K CB -0.131 32.359 32.500 -0.017 0.000 0.728 303 K HN 0.208 nan 8.250 nan 0.000 0.452 304 R N 1.347 121.833 120.500 -0.023 0.000 2.083 304 R HA -0.160 4.180 4.340 0.000 0.000 0.237 304 R C 1.858 178.148 176.300 -0.017 0.000 1.137 304 R CA 1.824 57.905 56.100 -0.031 0.000 0.951 304 R CB 0.010 30.291 30.300 -0.032 0.000 0.851 304 R HN 0.346 nan 8.270 nan 0.000 0.434 305 E N 0.314 120.516 120.200 0.004 0.000 2.358 305 E HA -0.188 4.162 4.350 0.000 0.000 0.195 305 E C 1.074 177.691 176.600 0.028 0.000 1.010 305 E CA 0.587 57.002 56.400 0.026 0.000 0.856 305 E CB -0.030 29.688 29.700 0.030 0.000 0.795 305 E HN 0.558 nan 8.360 nan 0.000 0.504 306 Q N 1.237 121.045 119.800 0.014 0.000 2.265 306 Q HA 0.081 4.421 4.340 0.000 0.000 0.217 306 Q C -0.102 175.908 176.000 0.017 0.000 0.916 306 Q CA 0.135 55.948 55.803 0.016 0.000 0.948 306 Q CB 0.132 28.875 28.738 0.009 0.000 1.020 306 Q HN 0.090 nan 8.270 nan 0.000 0.462 307 I N 2.387 122.969 120.570 0.020 0.000 2.411 307 I HA 0.208 4.378 4.170 0.000 0.000 0.284 307 I C 0.168 176.325 176.117 0.066 0.000 1.012 307 I CA -0.673 60.636 61.300 0.016 0.000 1.119 307 I CB 1.219 39.197 38.000 -0.037 0.000 1.261 307 I HN 0.231 nan 8.210 nan 0.000 0.448 308 S N 5.645 121.400 115.700 0.091 0.000 2.645 308 S HA 0.387 4.857 4.470 0.000 0.000 0.266 308 S C 1.144 175.889 174.600 0.242 0.000 1.258 308 S CA -0.460 57.827 58.200 0.146 0.000 0.990 308 S CB 1.753 65.015 63.200 0.102 0.000 0.967 308 S HN 0.604 nan 8.310 nan 0.000 0.556 309 R N 0.615 121.287 120.500 0.286 0.000 2.120 309 R HA -0.052 4.288 4.340 0.000 0.000 0.234 309 R C 1.911 178.379 176.300 0.279 0.000 1.123 309 R CA 1.758 58.082 56.100 0.372 0.000 0.975 309 R CB -0.604 29.747 30.300 0.085 0.000 0.866 309 R HN 0.849 nan 8.270 nan 0.000 0.446 310 E N -0.122 120.188 120.200 0.183 0.000 2.051 310 E HA -0.193 4.157 4.350 0.000 0.000 0.192 310 E C 2.006 178.733 176.600 0.211 0.000 0.991 310 E CA 1.472 57.981 56.400 0.182 0.000 0.799 310 E CB -0.114 29.654 29.700 0.115 0.000 0.748 310 E HN 0.387 nan 8.360 nan 0.000 0.449 311 Q N 0.168 120.059 119.800 0.152 0.000 2.096 311 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 311 Q C 2.296 178.360 176.000 0.107 0.000 0.982 311 Q CA 1.626 57.493 55.803 0.107 0.000 0.850 311 Q CB -0.175 28.603 28.738 0.066 0.000 0.901 311 Q HN 0.160 nan 8.270 nan 0.000 0.422 312 V N 0.481 120.480 119.914 0.141 0.000 2.261 312 V HA -0.259 3.861 4.120 0.000 0.000 0.246 312 V C 1.889 178.086 176.094 0.173 0.000 1.047 312 V CA 1.960 64.331 62.300 0.118 0.000 1.015 312 V CB -0.670 31.232 31.823 0.131 0.000 0.642 312 V HN 0.353 nan 8.190 nan 0.000 0.446 313 F N 1.692 121.711 119.950 0.114 0.000 2.095 313 F HA -0.225 4.302 4.527 0.000 0.000 0.298 313 F C 2.438 178.279 175.800 0.070 0.000 1.104 313 F CA 2.102 60.159 58.000 0.095 0.000 1.232 313 F CB -0.306 38.745 39.000 0.086 0.000 0.987 313 F HN 0.177 nan 8.300 nan 0.000 0.475 314 N N 0.119 118.828 118.700 0.015 0.000 2.166 314 N HA -0.239 4.501 4.740 0.000 0.000 0.186 314 N C 2.165 177.604 175.510 -0.117 0.000 1.019 314 N CA 1.468 54.459 53.050 -0.099 0.000 0.856 314 N CB -1.148 37.371 38.487 0.052 0.000 0.993 314 N HN 0.475 nan 8.380 nan 0.000 0.426 315 C N 1.366 120.638 119.300 -0.047 0.000 2.436 315 C HA -0.004 4.456 4.460 0.000 0.000 0.277 315 C C 2.752 177.717 174.990 -0.041 0.000 1.241 315 C CA 0.386 59.386 59.018 -0.030 0.000 1.721 315 C CB -1.178 26.558 27.740 -0.007 0.000 2.043 315 C HN 0.375 nan 8.230 nan 0.000 0.472 316 L N 0.587 121.776 121.223 -0.056 0.000 2.083 316 L HA -0.164 4.176 4.340 0.000 0.000 0.209 316 L C 3.014 179.828 176.870 -0.093 0.000 1.083 316 L CA 1.389 56.212 54.840 -0.029 0.000 0.752 316 L CB -0.776 41.278 42.059 -0.009 0.000 0.899 316 L HN 0.431 nan 8.230 nan 0.000 0.433 317 Q N -0.194 119.445 119.800 -0.268 0.000 2.046 317 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 317 Q C 2.452 178.374 176.000 -0.130 0.000 0.975 317 Q CA 1.816 57.452 55.803 -0.277 0.000 0.836 317 Q CB -0.442 28.001 28.738 -0.492 0.000 0.896 317 Q HN 0.525 nan 8.270 nan 0.000 0.428 318 A N 0.648 123.407 122.820 -0.102 0.000 1.898 318 A HA -0.041 4.279 4.320 0.000 0.000 0.216 318 A C 2.348 179.920 177.584 -0.020 0.000 1.181 318 A CA 1.687 53.694 52.037 -0.051 0.000 0.620 318 A CB -1.020 17.956 19.000 -0.040 0.000 0.819 318 A HN 0.441 nan 8.150 nan 0.000 0.442 319 G N -0.143 108.665 108.800 0.012 0.000 2.418 319 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 319 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 319 G C 1.638 176.559 174.900 0.036 0.000 1.158 319 G CA 1.247 46.397 45.100 0.084 0.000 0.771 319 G HN 0.604 nan 8.290 nan 0.000 0.545 320 K N 0.477 120.894 120.400 0.028 0.000 2.026 320 K HA -0.136 4.184 4.320 0.000 0.000 0.208 320 K C 2.295 178.855 176.600 -0.067 0.000 1.048 320 K CA 1.444 57.719 56.287 -0.020 0.000 0.929 320 K CB -0.228 32.275 32.500 0.004 0.000 0.713 320 K HN 0.174 nan 8.250 nan 0.000 0.439 321 N N 1.049 119.721 118.700 -0.045 0.000 2.084 321 N HA -0.166 4.574 4.740 0.000 0.000 0.190 321 N C 1.911 177.402 175.510 -0.032 0.000 1.030 321 N CA 1.356 54.382 53.050 -0.041 0.000 0.849 321 N CB -0.292 38.176 38.487 -0.032 0.000 1.012 321 N HN 0.364 nan 8.380 nan 0.000 0.423 322 Q N 0.537 120.329 119.800 -0.014 0.000 2.050 322 Q HA -0.008 4.332 4.340 0.000 0.000 0.202 322 Q C 2.165 178.220 176.000 0.092 0.000 0.980 322 Q CA 1.754 57.578 55.803 0.035 0.000 0.840 322 Q CB -0.170 28.587 28.738 0.030 0.000 0.898 322 Q HN 0.404 nan 8.270 nan 0.000 0.424 323 A N 0.624 123.437 122.820 -0.011 0.000 1.877 323 A HA -0.289 4.031 4.320 0.000 0.000 0.216 323 A C 1.977 179.480 177.584 -0.134 0.000 1.186 323 A CA 1.738 53.690 52.037 -0.141 0.000 0.620 323 A CB -0.692 17.694 19.000 -1.023 0.000 0.822 323 A HN 0.401 nan 8.150 nan 0.000 0.443 324 Q N -0.566 119.137 119.800 -0.161 0.000 2.181 324 Q HA -0.142 4.198 4.340 0.000 0.000 0.205 324 Q C 2.111 178.031 176.000 -0.133 0.000 0.980 324 Q CA 1.688 57.402 55.803 -0.148 0.000 0.862 324 Q CB -0.394 28.279 28.738 -0.107 0.000 0.905 324 Q HN 0.646 nan 8.270 nan 0.000 0.429 325 A N -0.309 122.465 122.820 -0.077 0.000 1.851 325 A HA -0.230 4.090 4.320 0.000 0.000 0.216 325 A C 2.267 179.798 177.584 -0.088 0.000 1.195 325 A CA 2.110 54.112 52.037 -0.059 0.000 0.622 325 A CB -1.211 17.785 19.000 -0.006 0.000 0.831 325 A HN 0.476 nan 8.150 nan 0.000 0.444 326 T N 0.158 114.666 114.554 -0.077 0.000 2.737 326 T HA 0.019 4.369 4.350 0.000 0.000 0.265 326 T C 2.261 176.767 174.700 -0.323 0.000 1.038 326 T CA 1.687 63.702 62.100 -0.142 0.000 1.144 326 T CB -0.592 68.213 68.868 -0.106 0.000 0.866 326 T HN 0.630 nan 8.240 nan 0.000 0.434 327 A N 1.944 124.479 122.820 -0.475 0.000 1.927 327 A HA -0.232 4.088 4.320 0.000 0.000 0.220 327 A C 2.365 179.687 177.584 -0.436 0.000 1.185 327 A CA 1.839 53.481 52.037 -0.659 0.000 0.639 327 A CB -0.585 18.035 19.000 -0.633 0.000 0.820 327 A HN 0.437 nan 8.150 nan 0.000 0.451 328 R N -1.296 119.022 120.500 -0.303 0.000 2.081 328 R HA -0.083 4.257 4.340 0.000 0.000 0.235 328 R C 2.298 178.471 176.300 -0.211 0.000 1.131 328 R CA 1.763 57.715 56.100 -0.247 0.000 0.960 328 R CB -0.738 29.452 30.300 -0.184 0.000 0.856 328 R HN 0.562 nan 8.270 nan 0.000 0.436 329 T N 0.203 114.651 114.554 -0.175 0.000 2.788 329 T HA -0.116 4.234 4.350 0.000 0.000 0.268 329 T C 1.794 176.428 174.700 -0.109 0.000 1.044 329 T CA 1.840 63.869 62.100 -0.119 0.000 1.139 329 T CB -0.214 68.602 68.868 -0.086 0.000 0.867 329 T HN 0.332 nan 8.240 nan 0.000 0.454 330 T N 2.240 116.687 114.554 -0.177 0.000 2.770 330 T HA 0.032 4.382 4.350 0.000 0.000 0.263 330 T C 1.852 176.488 174.700 -0.107 0.000 1.039 330 T CA 0.587 62.605 62.100 -0.137 0.000 1.142 330 T CB -0.441 68.252 68.868 -0.291 0.000 0.868 330 T HN 0.103 nan 8.240 nan 0.000 0.435 331 L N 1.463 122.533 121.223 -0.255 0.000 2.191 331 L HA 0.116 4.456 4.340 0.000 0.000 0.212 331 L C 2.479 179.296 176.870 -0.088 0.000 1.103 331 L CA 1.421 56.124 54.840 -0.229 0.000 0.769 331 L CB -0.978 40.873 42.059 -0.347 0.000 0.908 331 L HN 0.227 nan 8.230 nan 0.000 0.438 332 A N -0.563 122.188 122.820 -0.114 0.000 1.897 332 A HA -0.166 4.154 4.320 0.000 0.000 0.215 332 A C 2.302 179.937 177.584 0.085 0.000 1.181 332 A CA 1.665 53.665 52.037 -0.062 0.000 0.620 332 A CB -0.908 18.041 19.000 -0.084 0.000 0.821 332 A HN 0.540 nan 8.150 nan 0.000 0.443 333 L N -2.053 119.226 121.223 0.094 0.000 2.083 333 L HA -0.108 4.232 4.340 0.000 0.000 0.209 333 L C 2.314 179.276 176.870 0.154 0.000 1.083 333 L CA 1.750 56.658 54.840 0.114 0.000 0.752 333 L CB -0.309 41.811 42.059 0.102 0.000 0.899 333 L HN 0.362 nan 8.230 nan 0.000 0.433 334 F N -1.233 118.715 119.950 -0.005 0.000 2.146 334 F HA -0.225 4.302 4.527 0.000 0.000 0.298 334 F C 2.188 178.000 175.800 0.020 0.000 1.096 334 F CA 1.360 59.336 58.000 -0.040 0.000 1.275 334 F CB -0.312 38.573 39.000 -0.192 0.000 1.008 334 F HN 0.041 nan 8.300 nan 0.000 0.480 335 Y N 0.358 120.692 120.300 0.057 0.000 2.165 335 Y HA -0.310 4.240 4.550 0.000 0.000 0.286 335 Y C 2.255 178.196 175.900 0.067 0.000 1.155 335 Y CA 1.919 60.034 58.100 0.026 0.000 1.164 335 Y CB -0.942 37.516 38.460 -0.003 0.000 0.978 335 Y HN 0.092 nan 8.280 nan 0.000 0.513 336 D N -1.197 119.324 120.400 0.201 0.000 2.178 336 D HA -0.100 4.540 4.640 0.000 0.000 0.202 336 D C 2.382 178.742 176.300 0.100 0.000 0.974 336 D CA 1.436 55.510 54.000 0.124 0.000 0.841 336 D CB -0.493 40.362 40.800 0.091 0.000 0.953 336 D HN 0.327 nan 8.370 nan 0.000 0.478 337 G N -1.302 107.554 108.800 0.094 0.000 2.426 337 G HA2 -0.146 3.814 3.960 0.000 0.000 0.214 337 G HA3 -0.146 3.814 3.960 0.000 0.000 0.214 337 G C 1.179 176.168 174.900 0.148 0.000 1.156 337 G CA -0.018 45.136 45.100 0.090 0.000 0.802 337 G HN 0.224 nan 8.290 nan 0.000 0.534 338 F N 1.022 120.858 119.950 -0.190 0.000 2.558 338 F HA 0.249 4.776 4.527 0.000 0.000 0.298 338 F C 2.194 177.983 175.800 -0.018 0.000 1.119 338 F CA 0.586 58.465 58.000 -0.202 0.000 1.451 338 F CB 0.170 38.946 39.000 -0.375 0.000 1.091 338 F HN 0.281 nan 8.300 nan 0.000 0.563 339 G N 0.327 109.204 108.800 0.130 0.000 2.137 339 G HA2 -0.224 3.736 3.960 0.000 0.000 0.237 339 G HA3 -0.224 3.736 3.960 0.000 0.000 0.237 339 G C 0.105 175.018 174.900 0.023 0.000 1.002 339 G CA -0.160 44.985 45.100 0.075 0.000 0.702 339 G HN 0.088 nan 8.290 nan 0.000 0.515 340 L N 0.230 121.411 121.223 -0.070 0.000 2.448 340 L HA 0.838 5.178 4.340 0.000 0.000 0.258 340 L C 1.391 178.233 176.870 -0.047 0.000 1.104 340 L CA 0.884 55.595 54.840 -0.214 0.000 0.800 340 L CB 0.195 41.816 42.059 -0.730 0.000 1.241 340 L HN 1.634 nan 8.230 nan 0.000 0.472 341 G N 0.467 109.291 108.800 0.040 0.000 2.755 341 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 341 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 341 G C 0.443 175.409 174.900 0.110 0.000 1.427 341 G CA 0.018 45.244 45.100 0.210 0.000 0.873 341 G HN 0.960 nan 8.290 nan 0.000 0.580 342 S N -0.560 115.194 115.700 0.089 0.000 2.558 342 S HA 0.042 4.512 4.470 0.000 0.000 0.217 342 S C 1.782 176.412 174.600 0.050 0.000 0.975 342 S CA 1.375 59.608 58.200 0.055 0.000 0.912 342 S CB 0.415 63.639 63.200 0.039 0.000 0.776 342 S HN 0.856 nan 8.310 nan 0.000 0.526 343 Q N 2.265 122.102 119.800 0.062 0.000 2.364 343 Q HA 0.145 4.485 4.340 0.000 0.000 0.207 343 Q C 0.395 176.423 176.000 0.048 0.000 0.970 343 Q CA 1.000 56.831 55.803 0.046 0.000 0.888 343 Q CB -0.661 28.105 28.738 0.047 0.000 0.951 343 Q HN 0.599 nan 8.270 nan 0.000 0.469 344 N N -0.651 118.084 118.700 0.059 0.000 2.375 344 N HA 0.179 4.919 4.740 0.000 0.000 0.220 344 N C -0.034 175.498 175.510 0.037 0.000 1.170 344 N CA 0.190 53.271 53.050 0.052 0.000 0.833 344 N CB 0.319 38.842 38.487 0.060 0.000 1.069 344 N HN 0.255 nan 8.380 nan 0.000 0.479 345 I N -0.469 120.120 120.570 0.032 0.000 4.147 345 I HA 0.111 4.281 4.170 0.000 0.000 0.329 345 I C -0.304 175.825 176.117 0.019 0.000 1.424 345 I CA -0.038 61.276 61.300 0.024 0.000 1.127 345 I CB 0.135 38.150 38.000 0.024 0.000 1.128 345 I HN 0.039 nan 8.210 nan 0.000 0.417 346 K N 0.000 120.411 120.400 0.019 0.000 2.780 346 K HA 0.000 4.320 4.320 0.000 0.000 0.191 346 K CA 0.000 56.296 56.287 0.014 0.000 0.838 346 K CB 0.000 32.508 32.500 0.013 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543