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 1esm_1_D DATA FIRST_RESID 8 DATA SEQUENCE LXTPYLQFDR NQWAALRDSV PXTLSEDEIA RLKGINEDLS LEEVAEIYLP DATA SEQUENCE LSRLLNFYIS SNLRRQAVLE QFLGTXXXRI PYIISIAGSV AVGKSTTARV DATA SEQUENCE LQALLSRWPE HRRVELITTD GFLHPNQVLK ERGLXKKKGF PESYDXHRLV DATA SEQUENCE KFVSDLKSGV PNVTAPVYSH LIYDVIPDGD KTVVQPDILI LEGLNVLQSG DATA SEQUENCE XDYPXXXHHV FVSDFVDFSI YVDAPEDLLQ TWYINRFLKF REGAFTDPDS DATA SEQUENCE YFHNYAKLTK EEAIKTAXTL WKEINWLNLK QNILPTRERA SLILTKSANH DATA SEQUENCE AVEEVRLRK 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.863 176.870 -0.012 0.000 1.165 8 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 8 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 11 P HA 0.190 nan 4.420 nan 0.000 0.236 11 P C -0.264 176.879 177.300 -0.261 0.000 1.177 11 P CA 0.332 63.333 63.100 -0.165 0.000 0.773 11 P CB -0.015 31.531 31.700 -0.257 0.000 0.878 12 Y N -0.365 119.927 120.300 -0.014 0.000 2.387 12 Y HA 0.419 4.970 4.550 0.001 0.000 0.336 12 Y C 0.697 176.587 175.900 -0.016 0.000 1.067 12 Y CA -0.968 57.133 58.100 0.000 0.000 1.114 12 Y CB 1.502 39.955 38.460 -0.012 0.000 1.208 12 Y HN -0.289 nan 8.280 nan 0.000 0.458 13 L N 3.133 124.466 121.223 0.183 0.000 2.275 13 L HA 0.390 4.731 4.340 0.001 0.000 0.288 13 L C -0.461 176.355 176.870 -0.090 0.000 1.046 13 L CA -0.391 54.437 54.840 -0.020 0.000 0.805 13 L CB 1.416 43.474 42.059 -0.001 0.000 1.193 13 L HN 0.581 nan 8.230 nan 0.000 0.426 14 Q N 3.212 122.855 119.800 -0.262 0.000 2.293 14 Q HA 0.560 4.901 4.340 0.001 0.000 0.261 14 Q C -1.691 174.122 176.000 -0.312 0.000 0.960 14 Q CA -0.523 55.183 55.803 -0.162 0.000 0.882 14 Q CB 1.272 29.971 28.738 -0.064 0.000 1.275 14 Q HN 0.404 nan 8.270 nan 0.000 0.445 15 F N 1.611 121.613 119.950 0.088 0.000 2.577 15 F HA 0.397 4.924 4.527 0.001 0.000 0.318 15 F C -0.053 175.797 175.800 0.084 0.000 1.065 15 F CA -1.057 57.022 58.000 0.131 0.000 0.929 15 F CB 1.274 40.440 39.000 0.277 0.000 1.237 15 F HN 0.584 nan 8.300 nan 0.000 0.468 16 D N -0.350 120.224 120.400 0.290 0.000 2.549 16 D HA 0.357 4.998 4.640 0.001 0.000 0.270 16 D C 1.063 177.485 176.300 0.204 0.000 1.181 16 D CA -0.732 53.374 54.000 0.176 0.000 1.070 16 D CB 0.634 41.504 40.800 0.116 0.000 1.154 16 D HN 0.430 nan 8.370 nan 0.000 0.602 17 R N -0.502 120.080 120.500 0.138 0.000 2.094 17 R HA -0.202 4.139 4.340 0.001 0.000 0.239 17 R C 1.595 177.988 176.300 0.155 0.000 1.137 17 R CA 2.190 58.375 56.100 0.142 0.000 0.943 17 R CB -0.546 29.809 30.300 0.091 0.000 0.850 17 R HN 0.553 nan 8.270 nan 0.000 0.433 18 N N 0.172 118.945 118.700 0.120 0.000 2.120 18 N HA -0.185 4.556 4.740 0.001 0.000 0.188 18 N C 1.781 177.359 175.510 0.113 0.000 1.024 18 N CA 1.395 54.502 53.050 0.095 0.000 0.852 18 N CB -0.161 38.370 38.487 0.074 0.000 1.003 18 N HN 0.310 nan 8.380 nan 0.000 0.424 19 Q N -0.431 119.476 119.800 0.179 0.000 2.046 19 Q HA -0.109 4.231 4.340 0.001 0.000 0.200 19 Q C 1.753 177.879 176.000 0.210 0.000 0.975 19 Q CA 1.050 56.994 55.803 0.235 0.000 0.836 19 Q CB -0.223 28.735 28.738 0.366 0.000 0.896 19 Q HN 0.542 nan 8.270 nan 0.000 0.428 20 W N 0.941 122.252 121.300 0.019 0.000 2.354 20 W HA -0.190 4.470 4.660 0.001 0.000 0.315 20 W C 2.109 178.546 176.519 -0.137 0.000 1.206 20 W CA 1.555 58.791 57.345 -0.183 0.000 1.290 20 W CB -0.229 29.126 29.460 -0.174 0.000 1.152 20 W HN 0.200 nan 8.180 nan 0.000 0.489 21 A N 1.195 124.010 122.820 -0.008 0.000 1.917 21 A HA -0.194 4.126 4.320 0.001 0.000 0.219 21 A C 2.075 179.557 177.584 -0.171 0.000 1.182 21 A CA 2.849 54.825 52.037 -0.101 0.000 0.633 21 A CB -1.437 17.566 19.000 0.005 0.000 0.819 21 A HN 0.382 nan 8.150 nan 0.000 0.448 22 A N -0.820 121.935 122.820 -0.108 0.000 2.186 22 A HA 0.077 4.398 4.320 0.001 0.000 0.219 22 A C 1.773 179.257 177.584 -0.167 0.000 1.159 22 A CA 1.212 53.191 52.037 -0.097 0.000 0.680 22 A CB -0.521 18.463 19.000 -0.027 0.000 0.787 22 A HN 0.500 nan 8.150 nan 0.000 0.467 23 L N -0.897 120.138 121.223 -0.313 0.000 2.611 23 L HA 0.062 4.402 4.340 0.001 0.000 0.229 23 L C 2.275 178.902 176.870 -0.403 0.000 1.137 23 L CA 0.478 55.084 54.840 -0.389 0.000 0.901 23 L CB -0.177 41.504 42.059 -0.631 0.000 1.098 23 L HN 0.536 nan 8.230 nan 0.000 0.456 24 R N 0.498 120.789 120.500 -0.349 0.000 2.148 24 R HA -0.123 4.218 4.340 0.001 0.000 0.223 24 R C 0.983 177.138 176.300 -0.242 0.000 1.088 24 R CA 1.375 57.286 56.100 -0.314 0.000 0.985 24 R CB -0.127 30.020 30.300 -0.256 0.000 0.880 24 R HN 0.312 nan 8.270 nan 0.000 0.451 25 D N -0.922 119.372 120.400 -0.176 0.000 3.845 25 D HA -0.276 4.365 4.640 0.001 0.000 0.144 25 D C -0.402 175.828 176.300 -0.116 0.000 0.889 25 D CA 2.873 56.803 54.000 -0.115 0.000 1.096 25 D CB -1.468 39.279 40.800 -0.087 0.000 0.515 25 D HN 0.205 nan 8.370 nan 0.000 0.525 26 S N -0.581 115.058 115.700 -0.101 0.000 2.602 26 S HA 0.318 4.789 4.470 0.001 0.000 0.240 26 S C 0.063 174.556 174.600 -0.178 0.000 0.992 26 S CA 0.087 58.228 58.200 -0.099 0.000 0.971 26 S CB 0.362 63.543 63.200 -0.031 0.000 0.855 26 S HN 0.791 nan 8.310 nan 0.000 0.481 27 V N 2.726 122.443 119.914 -0.327 0.000 2.540 27 V HA 0.348 4.469 4.120 0.001 0.000 0.297 27 V C -2.149 173.622 176.094 -0.537 0.000 1.024 27 V CA -1.359 60.511 62.300 -0.718 0.000 1.105 27 V CB 0.301 31.513 31.823 -1.018 0.000 0.938 27 V HN 0.079 nan 8.190 nan 0.000 0.482 31 L N 1.922 123.145 121.223 -0.001 0.000 2.445 31 L HA 0.781 5.122 4.340 0.001 0.000 0.262 31 L C 0.038 176.905 176.870 -0.005 0.000 0.974 31 L CA -1.011 53.828 54.840 -0.002 0.000 0.822 31 L CB 2.529 44.583 42.059 -0.009 0.000 1.339 31 L HN 0.419 nan 8.230 nan 0.000 0.409 32 S N -0.099 115.599 115.700 -0.003 0.000 2.646 32 S HA 0.325 4.796 4.470 0.001 0.000 0.276 32 S C 0.625 175.220 174.600 -0.009 0.000 1.222 32 S CA -0.702 57.495 58.200 -0.005 0.000 1.014 32 S CB 1.724 64.922 63.200 -0.002 0.000 0.991 32 S HN 0.714 nan 8.310 nan 0.000 0.533 33 E N 0.751 120.945 120.200 -0.009 0.000 2.160 33 E HA -0.178 4.173 4.350 0.001 0.000 0.195 33 E C 1.126 177.718 176.600 -0.014 0.000 0.991 33 E CA 1.597 57.990 56.400 -0.012 0.000 0.810 33 E CB -0.124 29.570 29.700 -0.011 0.000 0.742 33 E HN 0.660 nan 8.360 nan 0.000 0.466 34 D N 0.551 120.945 120.400 -0.011 0.000 2.117 34 D HA -0.150 4.490 4.640 0.001 0.000 0.198 34 D C 1.708 178.001 176.300 -0.012 0.000 0.982 34 D CA 0.927 54.921 54.000 -0.011 0.000 0.828 34 D CB -0.013 40.783 40.800 -0.008 0.000 0.967 34 D HN 0.274 nan 8.370 nan 0.000 0.464 35 E N 0.433 120.627 120.200 -0.010 0.000 2.106 35 E HA -0.104 4.247 4.350 0.001 0.000 0.192 35 E C 2.346 178.935 176.600 -0.019 0.000 0.984 35 E CA 0.339 56.733 56.400 -0.010 0.000 0.806 35 E CB 0.116 29.813 29.700 -0.004 0.000 0.750 35 E HN 0.283 nan 8.360 nan 0.000 0.458 36 I N 0.888 121.444 120.570 -0.022 0.000 2.163 36 I HA -0.264 3.907 4.170 0.001 0.000 0.240 36 I C 2.550 178.645 176.117 -0.036 0.000 1.081 36 I CA 0.953 62.234 61.300 -0.033 0.000 1.353 36 I CB -0.334 37.650 38.000 -0.027 0.000 1.054 36 I HN 0.082 nan 8.210 nan 0.000 0.407 37 A N 0.439 123.241 122.820 -0.031 0.000 1.986 37 A HA -0.262 4.059 4.320 0.001 0.000 0.220 37 A C 2.379 179.942 177.584 -0.035 0.000 1.171 37 A CA 1.668 53.684 52.037 -0.035 0.000 0.640 37 A CB -0.705 18.276 19.000 -0.030 0.000 0.811 37 A HN 0.335 nan 8.150 nan 0.000 0.451 38 R N -0.849 119.634 120.500 -0.028 0.000 2.235 38 R HA 0.081 4.422 4.340 0.001 0.000 0.213 38 R C 1.372 177.656 176.300 -0.025 0.000 1.059 38 R CA 0.702 56.789 56.100 -0.023 0.000 0.997 38 R CB -0.235 30.056 30.300 -0.014 0.000 0.884 38 R HN 0.581 nan 8.270 nan 0.000 0.462 39 L N 0.008 121.210 121.223 -0.035 0.000 2.529 39 L HA 0.067 4.408 4.340 0.001 0.000 0.223 39 L C 0.406 177.247 176.870 -0.049 0.000 1.113 39 L CA 0.238 55.053 54.840 -0.041 0.000 0.861 39 L CB -0.012 42.013 42.059 -0.058 0.000 1.012 39 L HN -0.071 nan 8.230 nan 0.000 0.461 40 K N 0.888 121.254 120.400 -0.055 0.000 2.469 40 K HA 0.179 4.500 4.320 0.001 0.000 0.274 40 K C 0.536 177.099 176.600 -0.061 0.000 0.983 40 K CA 0.093 56.339 56.287 -0.069 0.000 0.974 40 K CB 0.505 32.957 32.500 -0.081 0.000 0.913 40 K HN 0.081 nan 8.250 nan 0.000 0.493 41 G N 1.633 110.390 108.800 -0.071 0.000 2.521 41 G HA2 0.430 4.390 3.960 0.001 0.000 0.323 41 G HA3 0.430 4.390 3.960 0.001 0.000 0.323 41 G C -0.433 174.416 174.900 -0.086 0.000 1.211 41 G CA -1.007 44.062 45.100 -0.052 0.000 0.979 41 G HN 0.508 nan 8.290 nan 0.000 0.490 42 I N 0.705 121.237 120.570 -0.063 0.000 2.668 42 I HA -0.041 4.129 4.170 0.001 0.000 0.285 42 I C 1.004 177.002 176.117 -0.198 0.000 1.168 42 I CA 0.599 61.829 61.300 -0.116 0.000 1.424 42 I CB 0.515 38.465 38.000 -0.083 0.000 1.377 42 I HN 0.684 nan 8.210 nan 0.000 0.560 43 N N 3.213 121.767 118.700 -0.243 0.000 2.725 43 N HA -0.235 4.506 4.740 0.001 0.000 0.249 43 N C -0.632 174.600 175.510 -0.462 0.000 1.103 43 N CA 0.814 53.671 53.050 -0.322 0.000 0.707 43 N CB -0.573 37.738 38.487 -0.292 0.000 1.043 43 N HN 0.623 nan 8.380 nan 0.000 0.553 44 E N 0.341 120.306 120.200 -0.391 0.000 2.255 44 E HA 0.352 4.703 4.350 0.001 0.000 0.256 44 E C -1.694 174.705 176.600 -0.335 0.000 0.887 44 E CA -0.711 55.441 56.400 -0.413 0.000 0.782 44 E CB 0.769 30.350 29.700 -0.198 0.000 1.214 44 E HN 0.191 nan 8.360 nan 0.000 0.417 45 D N 3.170 123.327 120.400 -0.404 0.000 2.210 45 D HA 0.334 4.975 4.640 0.001 0.000 0.249 45 D C -1.175 175.058 176.300 -0.111 0.000 1.078 45 D CA -0.477 53.387 54.000 -0.227 0.000 0.875 45 D CB 1.040 41.707 40.800 -0.221 0.000 1.175 45 D HN 0.333 nan 8.370 nan 0.000 0.440 46 L N 3.190 124.369 121.223 -0.074 0.000 2.415 46 L HA 0.321 4.662 4.340 0.001 0.000 0.268 46 L C -0.424 176.437 176.870 -0.015 0.000 0.984 46 L CA -0.405 54.419 54.840 -0.026 0.000 0.853 46 L CB 1.165 43.197 42.059 -0.045 0.000 1.215 46 L HN 0.319 nan 8.230 nan 0.000 0.419 47 S N 3.400 119.107 115.700 0.012 0.000 2.713 47 S HA 0.396 4.867 4.470 0.001 0.000 0.283 47 S C 0.906 175.521 174.600 0.025 0.000 1.161 47 S CA -0.572 57.634 58.200 0.011 0.000 0.999 47 S CB 1.297 64.505 63.200 0.014 0.000 1.039 47 S HN 0.751 nan 8.310 nan 0.000 0.548 48 L N 0.722 121.953 121.223 0.014 0.000 2.217 48 L HA -0.002 4.339 4.340 0.001 0.000 0.211 48 L C 2.411 179.297 176.870 0.026 0.000 1.107 48 L CA 1.407 56.256 54.840 0.015 0.000 0.783 48 L CB -0.527 41.533 42.059 0.002 0.000 0.919 48 L HN 0.827 nan 8.230 nan 0.000 0.442 49 E N -0.557 119.660 120.200 0.028 0.000 2.152 49 E HA -0.259 4.092 4.350 0.001 0.000 0.192 49 E C 1.841 178.474 176.600 0.055 0.000 0.983 49 E CA 1.007 57.425 56.400 0.031 0.000 0.818 49 E CB -0.268 29.447 29.700 0.025 0.000 0.758 49 E HN 0.565 nan 8.360 nan 0.000 0.467 50 E N 1.550 121.798 120.200 0.079 0.000 2.072 50 E HA -0.099 4.252 4.350 0.001 0.000 0.191 50 E C 2.122 178.846 176.600 0.207 0.000 0.985 50 E CA 0.879 57.356 56.400 0.128 0.000 0.801 50 E CB -0.074 29.719 29.700 0.155 0.000 0.750 50 E HN 0.049 nan 8.360 nan 0.000 0.452 51 V N 0.730 120.764 119.914 0.201 0.000 2.295 51 V HA -0.261 3.859 4.120 0.001 0.000 0.246 51 V C 2.339 178.518 176.094 0.141 0.000 1.049 51 V CA 1.921 64.365 62.300 0.241 0.000 1.024 51 V CB -0.881 31.000 31.823 0.097 0.000 0.648 51 V HN 0.470 nan 8.190 nan 0.000 0.447 52 A N -0.550 122.304 122.820 0.056 0.000 1.898 52 A HA -0.223 4.098 4.320 0.001 0.000 0.216 52 A C 2.158 179.730 177.584 -0.019 0.000 1.181 52 A CA 1.919 53.952 52.037 -0.006 0.000 0.620 52 A CB -0.405 18.582 19.000 -0.021 0.000 0.819 52 A HN 0.630 nan 8.150 nan 0.000 0.442 53 E N -0.862 119.348 120.200 0.016 0.000 2.122 53 E HA -0.034 4.317 4.350 0.001 0.000 0.190 53 E C 1.677 178.325 176.600 0.080 0.000 0.977 53 E CA 0.805 57.218 56.400 0.022 0.000 0.820 53 E CB 0.006 29.733 29.700 0.046 0.000 0.770 53 E HN 0.532 nan 8.360 nan 0.000 0.462 54 I N -0.574 120.033 120.570 0.062 0.000 2.681 54 I HA -0.080 4.091 4.170 0.001 0.000 0.247 54 I C 1.777 177.849 176.117 -0.076 0.000 1.091 54 I CA 1.093 62.404 61.300 0.019 0.000 1.442 54 I CB -1.076 36.727 38.000 -0.329 0.000 1.219 54 I HN 0.101 nan 8.210 nan 0.000 0.451 55 Y N 0.905 121.287 120.300 0.137 0.000 2.457 55 Y HA 0.048 4.599 4.550 0.001 0.000 0.292 55 Y C 2.535 178.436 175.900 0.001 0.000 1.125 55 Y CA 0.551 58.704 58.100 0.089 0.000 1.254 55 Y CB -0.204 38.283 38.460 0.045 0.000 1.012 55 Y HN 0.028 nan 8.280 nan 0.000 0.555 56 L N -0.001 121.235 121.223 0.021 0.000 2.044 56 L HA -0.076 4.265 4.340 0.001 0.000 0.205 56 L C -0.495 176.234 176.870 -0.235 0.000 1.075 56 L CA 0.944 55.695 54.840 -0.149 0.000 0.747 56 L CB -1.552 40.388 42.059 -0.199 0.000 0.903 56 L HN 0.146 nan 8.230 nan 0.000 0.435 57 P HA -0.188 nan 4.420 nan 0.000 0.216 57 P C 1.706 178.798 177.300 -0.346 0.000 1.150 57 P CA 1.055 63.842 63.100 -0.523 0.000 0.837 57 P CB 0.051 31.108 31.700 -1.071 0.000 0.786 58 L N -0.629 120.596 121.223 0.004 0.000 2.093 58 L HA -0.074 4.267 4.340 0.001 0.000 0.208 58 L C 2.404 179.288 176.870 0.024 0.000 1.085 58 L CA 1.899 56.859 54.840 0.199 0.000 0.755 58 L CB -1.626 40.616 42.059 0.305 0.000 0.904 58 L HN -0.105 nan 8.230 nan 0.000 0.435 59 S N -0.766 114.923 115.700 -0.018 0.000 2.370 59 S HA -0.240 4.231 4.470 0.001 0.000 0.226 59 S C 2.254 176.810 174.600 -0.073 0.000 1.033 59 S CA 1.468 59.653 58.200 -0.024 0.000 1.011 59 S CB -0.270 62.866 63.200 -0.106 0.000 0.852 59 S HN 0.519 nan 8.310 nan 0.000 0.457 60 R N 0.037 120.401 120.500 -0.226 0.000 2.088 60 R HA -0.127 4.213 4.340 0.001 0.000 0.232 60 R C 2.393 178.361 176.300 -0.554 0.000 1.136 60 R CA 1.913 57.781 56.100 -0.387 0.000 0.926 60 R CB -0.740 29.281 30.300 -0.464 0.000 0.837 60 R HN 0.457 nan 8.270 nan 0.000 0.429 61 L N 0.990 122.000 121.223 -0.355 0.000 1.971 61 L HA -0.225 4.116 4.340 0.001 0.000 0.215 61 L C 2.118 178.875 176.870 -0.188 0.000 1.072 61 L CA 1.762 56.483 54.840 -0.199 0.000 0.758 61 L CB -0.890 41.156 42.059 -0.022 0.000 0.889 61 L HN 0.233 nan 8.230 nan 0.000 0.433 62 L N 0.330 121.457 121.223 -0.159 0.000 2.051 62 L HA -0.293 4.048 4.340 0.001 0.000 0.214 62 L C 2.451 179.240 176.870 -0.134 0.000 1.076 62 L CA 2.250 56.995 54.840 -0.160 0.000 0.758 62 L CB -1.487 40.479 42.059 -0.156 0.000 0.890 62 L HN 0.675 nan 8.230 nan 0.000 0.433 63 N N -1.298 117.314 118.700 -0.147 0.000 2.188 63 N HA -0.208 4.532 4.740 0.001 0.000 0.184 63 N C 1.782 177.236 175.510 -0.093 0.000 1.018 63 N CA 1.111 54.072 53.050 -0.149 0.000 0.858 63 N CB -0.191 38.231 38.487 -0.108 0.000 0.989 63 N HN 0.168 nan 8.380 nan 0.000 0.426 64 F N 0.214 120.094 119.950 -0.117 0.000 2.102 64 F HA -0.091 4.437 4.527 0.001 0.000 0.298 64 F C 1.875 177.609 175.800 -0.110 0.000 1.105 64 F CA 0.931 58.844 58.000 -0.146 0.000 1.239 64 F CB -1.223 37.635 39.000 -0.238 0.000 0.991 64 F HN 0.142 nan 8.300 nan 0.000 0.474 65 Y N -0.346 120.027 120.300 0.121 0.000 2.181 65 Y HA -0.248 4.303 4.550 0.001 0.000 0.288 65 Y C 2.565 178.397 175.900 -0.113 0.000 1.146 65 Y CA 0.990 59.120 58.100 0.050 0.000 1.164 65 Y CB -0.398 38.115 38.460 0.088 0.000 0.982 65 Y HN -0.025 nan 8.280 nan 0.000 0.515 66 I N -1.213 119.235 120.570 -0.204 0.000 2.179 66 I HA -0.318 3.852 4.170 0.001 0.000 0.242 66 I C 2.408 178.460 176.117 -0.109 0.000 1.088 66 I CA 1.260 62.314 61.300 -0.410 0.000 1.357 66 I CB -0.422 37.288 38.000 -0.484 0.000 1.051 66 I HN 0.045 nan 8.210 nan 0.000 0.409 67 S N -0.386 115.284 115.700 -0.050 0.000 2.423 67 S HA -0.096 4.374 4.470 0.001 0.000 0.231 67 S C 1.801 176.423 174.600 0.038 0.000 1.014 67 S CA 0.950 59.147 58.200 -0.005 0.000 0.965 67 S CB -0.072 63.133 63.200 0.009 0.000 0.785 67 S HN 0.260 nan 8.310 nan 0.000 0.495 68 S N 1.759 117.505 115.700 0.077 0.000 2.763 68 S HA 0.133 4.603 4.470 0.001 0.000 0.237 68 S C 0.773 175.448 174.600 0.125 0.000 0.966 68 S CA -0.147 58.111 58.200 0.096 0.000 1.017 68 S CB -0.691 62.578 63.200 0.115 0.000 0.780 68 S HN 0.563 nan 8.310 nan 0.000 0.476 69 N N 0.758 119.527 118.700 0.115 0.000 2.620 69 N HA -0.198 4.542 4.740 0.001 0.000 0.247 69 N C -0.495 175.122 175.510 0.178 0.000 1.183 69 N CA 0.379 53.510 53.050 0.136 0.000 0.768 69 N CB -1.455 37.090 38.487 0.096 0.000 1.158 69 N HN 0.307 nan 8.380 nan 0.000 0.569 70 L N 1.498 122.861 121.223 0.232 0.000 2.530 70 L HA 0.070 4.411 4.340 0.001 0.000 0.247 70 L C 0.719 177.729 176.870 0.233 0.000 1.416 70 L CA 0.928 55.910 54.840 0.236 0.000 1.202 70 L CB -0.963 41.307 42.059 0.351 0.000 1.415 70 L HN 0.102 nan 8.230 nan 0.000 0.443 71 R N 0.754 121.360 120.500 0.176 0.000 2.428 71 R HA 0.241 4.582 4.340 0.001 0.000 0.294 71 R C 1.131 177.444 176.300 0.021 0.000 1.000 71 R CA -0.715 55.450 56.100 0.108 0.000 0.960 71 R CB 1.153 31.520 30.300 0.112 0.000 1.076 71 R HN 0.321 nan 8.270 nan 0.000 0.475 72 R N 1.466 121.942 120.500 -0.040 0.000 2.377 72 R HA -0.141 4.200 4.340 0.001 0.000 0.207 72 R C 1.024 177.288 176.300 -0.060 0.000 1.075 72 R CA 1.626 57.690 56.100 -0.060 0.000 1.035 72 R CB 0.119 30.363 30.300 -0.093 0.000 0.857 72 R HN 0.684 nan 8.270 nan 0.000 0.475 73 Q N -1.183 118.595 119.800 -0.037 0.000 2.073 73 Q HA 0.259 4.599 4.340 0.001 0.000 0.215 73 Q C 0.826 176.828 176.000 0.003 0.000 0.776 73 Q CA 0.304 56.084 55.803 -0.037 0.000 1.008 73 Q CB 0.579 29.282 28.738 -0.059 0.000 1.196 73 Q HN 0.266 nan 8.270 nan 0.000 0.458 74 A N 0.651 123.484 122.820 0.021 0.000 1.930 74 A HA -0.047 4.274 4.320 0.001 0.000 0.217 74 A C 1.980 179.592 177.584 0.048 0.000 1.175 74 A CA 1.443 53.505 52.037 0.043 0.000 0.627 74 A CB -0.554 18.483 19.000 0.060 0.000 0.815 74 A HN 0.224 nan 8.150 nan 0.000 0.443 75 V N -0.365 119.572 119.914 0.038 0.000 2.392 75 V HA -0.245 3.875 4.120 0.001 0.000 0.249 75 V C 2.497 178.644 176.094 0.088 0.000 1.059 75 V CA 1.988 64.317 62.300 0.048 0.000 1.051 75 V CB -0.582 31.248 31.823 0.011 0.000 0.658 75 V HN 0.568 nan 8.190 nan 0.000 0.455 76 L N -0.730 120.536 121.223 0.071 0.000 2.217 76 L HA -0.121 4.220 4.340 0.001 0.000 0.211 76 L C 2.400 179.341 176.870 0.120 0.000 1.107 76 L CA 1.218 56.133 54.840 0.125 0.000 0.783 76 L CB -0.228 41.872 42.059 0.067 0.000 0.919 76 L HN 0.309 nan 8.230 nan 0.000 0.442 77 E N 0.139 120.382 120.200 0.073 0.000 2.012 77 E HA -0.197 4.154 4.350 0.001 0.000 0.197 77 E C 0.636 177.270 176.600 0.057 0.000 1.007 77 E CA 1.135 57.567 56.400 0.053 0.000 0.816 77 E CB -0.019 29.709 29.700 0.045 0.000 0.762 77 E HN 0.508 nan 8.360 nan 0.000 0.451 78 Q N -1.258 118.586 119.800 0.074 0.000 2.293 78 Q HA 0.330 4.670 4.340 0.001 0.000 0.251 78 Q C -0.227 175.867 176.000 0.157 0.000 0.930 78 Q CA 0.125 55.973 55.803 0.075 0.000 0.893 78 Q CB 1.058 29.841 28.738 0.074 0.000 1.215 78 Q HN 0.307 nan 8.270 nan 0.000 0.425 79 F N 0.409 120.360 119.950 0.001 0.000 2.139 79 F HA -0.257 4.271 4.527 0.001 0.000 0.476 79 F C -0.691 175.107 175.800 -0.003 0.000 0.528 79 F CA 0.725 58.724 58.000 -0.002 0.000 1.820 79 F CB -0.720 38.277 39.000 -0.004 0.000 2.549 79 F HN 0.634 nan 8.300 nan 0.000 0.250 80 L N -0.066 121.074 121.223 -0.138 0.000 2.663 80 L HA 0.564 4.905 4.340 0.001 0.000 0.218 80 L C 1.254 178.044 176.870 -0.132 0.000 1.043 80 L CA 1.732 56.472 54.840 -0.166 0.000 0.876 80 L CB 0.369 42.425 42.059 -0.005 0.000 1.263 80 L HN 0.684 nan 8.230 nan 0.000 0.486 81 G N 1.526 110.283 108.800 -0.071 0.000 2.978 81 G HA2 -0.127 3.833 3.960 0.001 0.000 0.193 81 G HA3 -0.127 3.833 3.960 0.001 0.000 0.193 81 G C 0.188 175.076 174.900 -0.020 0.000 1.038 81 G CA 0.158 45.229 45.100 -0.050 0.000 1.103 81 G HN 0.182 nan 8.290 nan 0.000 0.574 87 I N 3.034 123.630 120.570 0.043 0.000 2.410 87 I HA 0.343 4.513 4.170 0.001 0.000 0.286 87 I C -1.969 174.190 176.117 0.070 0.000 1.009 87 I CA -2.082 59.247 61.300 0.048 0.000 1.111 87 I CB 1.829 39.860 38.000 0.051 0.000 1.262 87 I HN 0.189 nan 8.210 nan 0.000 0.443 88 P HA -0.052 nan 4.420 nan 0.000 0.266 88 P C -0.982 176.392 177.300 0.123 0.000 1.193 88 P CA 0.191 63.339 63.100 0.081 0.000 0.770 88 P CB 0.352 32.075 31.700 0.038 0.000 0.836 89 Y N 2.920 123.242 120.300 0.038 0.000 2.313 89 Y HA 0.329 4.880 4.550 0.001 0.000 0.332 89 Y C -0.005 175.934 175.900 0.064 0.000 1.071 89 Y CA -0.314 57.819 58.100 0.055 0.000 1.169 89 Y CB 0.470 38.964 38.460 0.058 0.000 1.192 89 Y HN 0.151 nan 8.280 nan 0.000 0.487 90 I N 8.420 128.803 120.570 -0.312 0.000 2.339 90 I HA 0.340 4.510 4.170 0.001 0.000 0.290 90 I C -0.575 175.458 176.117 -0.140 0.000 0.994 90 I CA -0.546 60.668 61.300 -0.142 0.000 1.191 90 I CB 0.986 38.932 38.000 -0.089 0.000 1.343 90 I HN 0.537 nan 8.210 nan 0.000 0.458 91 I N 5.010 125.613 120.570 0.054 0.000 2.530 91 I HA 0.367 4.538 4.170 0.001 0.000 0.297 91 I C 0.314 176.510 176.117 0.132 0.000 1.011 91 I CA -0.347 61.050 61.300 0.161 0.000 1.107 91 I CB 2.321 40.475 38.000 0.256 0.000 1.285 91 I HN 0.659 nan 8.210 nan 0.000 0.436 92 S N 6.534 122.319 115.700 0.142 0.000 2.600 92 S HA 0.776 5.247 4.470 0.001 0.000 0.300 92 S C -0.913 173.759 174.600 0.119 0.000 1.087 92 S CA -0.695 57.563 58.200 0.098 0.000 0.965 92 S CB 1.887 65.120 63.200 0.054 0.000 1.089 92 S HN 0.459 nan 8.310 nan 0.000 0.496 93 I N 1.679 122.299 120.570 0.084 0.000 2.500 93 I HA 0.632 4.803 4.170 0.001 0.000 0.286 93 I C -0.078 176.051 176.117 0.020 0.000 1.063 93 I CA -0.747 60.600 61.300 0.078 0.000 1.062 93 I CB 1.246 39.300 38.000 0.091 0.000 1.223 93 I HN 0.937 nan 8.210 nan 0.000 0.435 94 A N 4.276 127.083 122.820 -0.022 0.000 2.387 94 A HA 1.076 5.397 4.320 0.001 0.000 0.298 94 A C -0.126 177.255 177.584 -0.338 0.000 1.165 94 A CA -0.409 51.558 52.037 -0.116 0.000 0.814 94 A CB 2.078 21.044 19.000 -0.057 0.000 1.357 94 A HN 1.091 nan 8.150 nan 0.000 0.443 95 G N -1.163 107.384 108.800 -0.422 0.000 2.333 95 G HA2 0.510 4.471 3.960 0.001 0.000 0.330 95 G HA3 0.510 4.471 3.960 0.001 0.000 0.330 95 G C -0.187 174.598 174.900 -0.192 0.000 1.465 95 G CA 0.101 44.854 45.100 -0.578 0.000 0.996 95 G HN 1.693 nan 8.290 nan 0.000 0.655 96 S N -1.459 114.189 115.700 -0.087 0.000 2.569 96 S HA 0.393 4.863 4.470 0.001 0.000 0.274 96 S C 1.250 175.959 174.600 0.181 0.000 1.353 96 S CA 0.324 58.586 58.200 0.103 0.000 1.023 96 S CB 0.536 63.866 63.200 0.217 0.000 0.876 96 S HN 2.060 nan 8.310 nan 0.000 0.540 97 V N 2.157 122.246 119.914 0.291 0.000 2.715 97 V HA 0.605 4.726 4.120 0.001 0.000 0.299 97 V C 1.039 177.366 176.094 0.388 0.000 1.054 97 V CA 0.198 62.706 62.300 0.347 0.000 1.077 97 V CB -0.237 31.855 31.823 0.447 0.000 0.972 97 V HN 2.145 nan 8.190 nan 0.000 0.484 98 A N 2.127 125.145 122.820 0.329 0.000 3.201 98 A HA -0.163 4.158 4.320 0.001 0.000 0.260 98 A C 1.316 179.097 177.584 0.328 0.000 1.222 98 A CA 1.133 53.349 52.037 0.300 0.000 1.124 98 A CB -2.324 16.880 19.000 0.339 0.000 1.155 98 A HN 2.023 nan 8.150 nan 0.000 0.924 99 V N -0.623 119.460 119.914 0.281 0.000 3.129 99 V HA 0.409 4.530 4.120 0.001 0.000 0.259 99 V C 1.783 178.013 176.094 0.225 0.000 1.116 99 V CA 2.579 65.070 62.300 0.318 0.000 1.127 99 V CB 0.028 31.960 31.823 0.182 0.000 0.742 99 V HN 2.509 nan 8.190 nan 0.000 0.474 100 G N 0.783 109.671 108.800 0.146 0.000 2.131 100 G HA2 -0.265 3.695 3.960 0.001 0.000 0.201 100 G HA3 -0.265 3.695 3.960 0.001 0.000 0.201 100 G C 0.647 175.594 174.900 0.079 0.000 1.000 100 G CA 0.495 45.646 45.100 0.084 0.000 0.680 100 G HN 0.657 nan 8.290 nan 0.000 0.514 101 K N 0.349 120.798 120.400 0.081 0.000 2.283 101 K HA 0.047 4.368 4.320 0.001 0.000 0.202 101 K C 2.498 179.136 176.600 0.063 0.000 1.048 101 K CA 1.867 58.193 56.287 0.065 0.000 0.948 101 K CB -0.242 32.280 32.500 0.035 0.000 0.742 101 K HN 0.682 nan 8.250 nan 0.000 0.458 102 S N 0.593 116.331 115.700 0.065 0.000 2.387 102 S HA -0.111 4.360 4.470 0.001 0.000 0.226 102 S C 2.011 176.628 174.600 0.028 0.000 1.026 102 S CA 1.365 59.600 58.200 0.058 0.000 0.972 102 S CB -0.722 62.520 63.200 0.071 0.000 0.814 102 S HN 0.304 nan 8.310 nan 0.000 0.477 103 T N 2.278 116.839 114.554 0.012 0.000 2.777 103 T HA -0.052 4.299 4.350 0.001 0.000 0.266 103 T C 1.962 176.617 174.700 -0.075 0.000 1.040 103 T CA 1.878 63.959 62.100 -0.032 0.000 1.141 103 T CB -0.933 67.912 68.868 -0.038 0.000 0.868 103 T HN 0.562 nan 8.240 nan 0.000 0.444 104 T N 1.937 116.476 114.554 -0.026 0.000 2.759 104 T HA -0.070 4.281 4.350 0.001 0.000 0.269 104 T C 2.307 176.985 174.700 -0.037 0.000 1.042 104 T CA 1.200 63.281 62.100 -0.033 0.000 1.140 104 T CB -0.449 68.512 68.868 0.156 0.000 0.864 104 T HN 0.427 nan 8.240 nan 0.000 0.455 105 A N 1.537 124.366 122.820 0.015 0.000 1.898 105 A HA -0.045 4.276 4.320 0.001 0.000 0.216 105 A C 2.394 179.980 177.584 0.002 0.000 1.181 105 A CA 1.093 53.151 52.037 0.035 0.000 0.620 105 A CB -0.424 18.609 19.000 0.056 0.000 0.819 105 A HN 0.347 nan 8.150 nan 0.000 0.442 106 R N -0.753 119.734 120.500 -0.021 0.000 2.081 106 R HA -0.113 4.227 4.340 0.001 0.000 0.235 106 R C 2.197 178.456 176.300 -0.068 0.000 1.131 106 R CA 1.645 57.727 56.100 -0.030 0.000 0.960 106 R CB -0.637 29.645 30.300 -0.030 0.000 0.856 106 R HN 0.501 nan 8.270 nan 0.000 0.436 107 V N 0.586 120.408 119.914 -0.153 0.000 2.488 107 V HA -0.121 3.999 4.120 0.001 0.000 0.246 107 V C 1.927 177.932 176.094 -0.148 0.000 1.046 107 V CA 1.274 63.451 62.300 -0.205 0.000 1.053 107 V CB -0.233 31.345 31.823 -0.409 0.000 0.679 107 V HN 0.158 nan 8.190 nan 0.000 0.458 108 L N 0.794 121.945 121.223 -0.120 0.000 2.083 108 L HA -0.160 4.181 4.340 0.001 0.000 0.209 108 L C 2.652 179.539 176.870 0.029 0.000 1.083 108 L CA 2.647 57.492 54.840 0.009 0.000 0.752 108 L CB -1.163 40.946 42.059 0.083 0.000 0.899 108 L HN 0.646 nan 8.230 nan 0.000 0.433 109 Q N -1.335 118.475 119.800 0.016 0.000 2.172 109 Q HA -0.141 4.200 4.340 0.001 0.000 0.200 109 Q C 2.024 178.034 176.000 0.017 0.000 0.964 109 Q CA 1.395 57.215 55.803 0.027 0.000 0.855 109 Q CB 0.024 28.780 28.738 0.031 0.000 0.918 109 Q HN 0.515 nan 8.270 nan 0.000 0.444 110 A N 0.810 123.632 122.820 0.003 0.000 1.897 110 A HA -0.069 4.252 4.320 0.001 0.000 0.215 110 A C 2.023 179.621 177.584 0.024 0.000 1.181 110 A CA 0.850 52.892 52.037 0.008 0.000 0.620 110 A CB -0.542 18.453 19.000 -0.009 0.000 0.821 110 A HN 0.412 nan 8.150 nan 0.000 0.443 111 L N -0.500 120.738 121.223 0.025 0.000 2.005 111 L HA -0.143 4.198 4.340 0.001 0.000 0.207 111 L C 2.432 179.367 176.870 0.109 0.000 1.072 111 L CA 1.117 55.991 54.840 0.057 0.000 0.744 111 L CB -0.595 41.490 42.059 0.042 0.000 0.895 111 L HN 0.336 nan 8.230 nan 0.000 0.433 112 L N -0.899 120.377 121.223 0.089 0.000 2.349 112 L HA -0.181 4.160 4.340 0.001 0.000 0.220 112 L C 2.527 179.411 176.870 0.024 0.000 1.130 112 L CA 0.593 55.484 54.840 0.085 0.000 0.791 112 L CB -0.473 41.624 42.059 0.063 0.000 0.918 112 L HN 0.207 nan 8.230 nan 0.000 0.444 113 S N 0.061 115.761 115.700 0.000 0.000 2.406 113 S HA -0.068 4.403 4.470 0.001 0.000 0.228 113 S C 1.602 176.151 174.600 -0.085 0.000 1.020 113 S CA 1.022 59.166 58.200 -0.095 0.000 0.965 113 S CB 0.017 63.181 63.200 -0.059 0.000 0.798 113 S HN 0.564 nan 8.310 nan 0.000 0.488 114 R N -0.951 119.580 120.500 0.051 0.000 2.541 114 R HA 0.253 4.594 4.340 0.001 0.000 0.332 114 R C 1.462 177.874 176.300 0.187 0.000 0.951 114 R CA -0.362 55.806 56.100 0.113 0.000 1.136 114 R CB -0.461 29.921 30.300 0.137 0.000 1.449 114 R HN 0.426 nan 8.270 nan 0.000 0.531 115 W N 3.937 125.217 121.300 -0.032 0.000 2.200 115 W HA -0.023 4.638 4.660 0.002 0.000 0.314 115 W C -1.154 175.340 176.519 -0.040 0.000 1.133 115 W CA 1.103 58.423 57.345 -0.041 0.000 1.157 115 W CB -0.822 28.601 29.460 -0.062 0.000 1.193 115 W HN -0.085 nan 8.180 nan 0.000 0.458 116 P HA -0.096 nan 4.420 nan 0.000 0.215 116 P C -0.474 176.537 177.300 -0.483 0.000 1.157 116 P CA 1.703 64.064 63.100 -1.232 0.000 0.859 116 P CB -0.078 30.971 31.700 -1.085 0.000 0.786 117 E N -2.347 117.682 120.200 -0.284 0.000 2.458 117 E HA 0.155 4.506 4.350 0.001 0.000 0.278 117 E C -0.966 175.614 176.600 -0.035 0.000 1.004 117 E CA -0.855 55.478 56.400 -0.112 0.000 0.823 117 E CB 0.577 30.215 29.700 -0.104 0.000 1.396 117 E HN 0.008 nan 8.360 nan 0.000 0.463 118 H N 1.350 120.394 119.070 -0.042 0.000 2.848 118 H HA 0.235 4.792 4.556 0.001 0.000 0.317 118 H C -0.792 174.527 175.328 -0.015 0.000 1.046 118 H CA 0.433 56.472 56.048 -0.014 0.000 1.470 118 H CB 0.567 30.327 29.762 -0.003 0.000 1.483 118 H HN 0.366 nan 8.280 nan 0.000 0.548 119 R N 3.772 123.988 120.500 -0.473 0.000 2.807 119 R HA 0.240 4.581 4.340 0.001 0.000 0.276 119 R C 0.988 177.059 176.300 -0.381 0.000 0.979 119 R CA -0.884 55.051 56.100 -0.275 0.000 0.928 119 R CB 1.934 32.145 30.300 -0.148 0.000 1.191 119 R HN 0.572 nan 8.270 nan 0.000 0.471 120 R N 0.573 120.989 120.500 -0.141 0.000 2.126 120 R HA -0.043 4.298 4.340 0.001 0.000 0.224 120 R C -0.377 175.887 176.300 -0.060 0.000 1.128 120 R CA 1.839 57.903 56.100 -0.060 0.000 0.895 120 R CB -0.125 30.186 30.300 0.019 0.000 0.817 120 R HN 0.390 nan 8.270 nan 0.000 0.435 121 V N 0.718 120.625 119.914 -0.012 0.000 3.592 121 V HA -0.157 3.963 4.120 0.001 0.000 0.448 121 V C -0.944 175.176 176.094 0.043 0.000 0.679 121 V CA 0.831 63.142 62.300 0.017 0.000 1.920 121 V CB -1.264 30.557 31.823 -0.002 0.000 2.362 121 V HN 0.573 nan 8.190 nan 0.000 0.492 122 E N 4.630 124.870 120.200 0.066 0.000 2.216 122 E HA 0.696 5.047 4.350 0.001 0.000 0.279 122 E C -0.616 176.044 176.600 0.100 0.000 0.997 122 E CA -0.869 55.584 56.400 0.087 0.000 0.817 122 E CB 1.688 31.452 29.700 0.106 0.000 1.096 122 E HN 0.763 nan 8.360 nan 0.000 0.393 123 L N 6.588 127.870 121.223 0.098 0.000 2.295 123 L HA 0.470 4.811 4.340 0.001 0.000 0.281 123 L C -1.676 175.263 176.870 0.115 0.000 1.018 123 L CA -0.532 54.367 54.840 0.099 0.000 0.841 123 L CB 0.669 42.776 42.059 0.079 0.000 1.218 123 L HN 0.503 nan 8.230 nan 0.000 0.424 124 I N 3.881 124.532 120.570 0.136 0.000 2.412 124 I HA 0.440 4.611 4.170 0.001 0.000 0.296 124 I C 0.459 176.650 176.117 0.123 0.000 0.987 124 I CA -0.207 61.181 61.300 0.147 0.000 1.180 124 I CB 1.915 40.043 38.000 0.214 0.000 1.340 124 I HN 0.708 nan 8.210 nan 0.000 0.455 125 T N 0.455 115.084 114.554 0.124 0.000 2.859 125 T HA 0.276 4.626 4.350 0.001 0.000 0.281 125 T C 0.877 175.673 174.700 0.159 0.000 1.005 125 T CA -0.482 61.690 62.100 0.120 0.000 1.025 125 T CB 1.645 70.586 68.868 0.122 0.000 0.977 125 T HN 0.562 nan 8.240 nan 0.000 0.458 126 T N 1.522 116.154 114.554 0.129 0.000 2.995 126 T HA -0.076 4.274 4.350 0.001 0.000 0.269 126 T C 1.619 176.518 174.700 0.332 0.000 1.091 126 T CA 1.510 63.710 62.100 0.166 0.000 1.128 126 T CB -0.550 68.303 68.868 -0.025 0.000 0.891 126 T HN 0.900 nan 8.240 nan 0.000 0.492 127 D N 0.713 121.224 120.400 0.185 0.000 2.218 127 D HA -0.032 4.609 4.640 0.001 0.000 0.204 127 D C 2.134 178.362 176.300 -0.119 0.000 0.976 127 D CA 1.093 55.057 54.000 -0.060 0.000 0.853 127 D CB -1.100 39.489 40.800 -0.353 0.000 0.939 127 D HN 0.426 nan 8.370 nan 0.000 0.481 128 G N -0.731 108.088 108.800 0.032 0.000 2.470 128 G HA2 -0.192 3.769 3.960 0.001 0.000 0.220 128 G HA3 -0.192 3.769 3.960 0.001 0.000 0.220 128 G C 0.840 175.600 174.900 -0.233 0.000 1.121 128 G CA 0.143 45.200 45.100 -0.073 0.000 0.766 128 G HN 0.296 nan 8.290 nan 0.000 0.553 129 F N 0.483 120.400 119.950 -0.054 0.000 2.692 129 F HA 0.427 4.955 4.527 0.001 0.000 0.303 129 F C 1.110 176.855 175.800 -0.091 0.000 1.114 129 F CA -0.628 57.340 58.000 -0.054 0.000 1.361 129 F CB -0.043 38.944 39.000 -0.021 0.000 1.063 129 F HN -0.092 nan 8.300 nan 0.000 0.550 130 L N -0.576 120.599 121.223 -0.080 0.000 2.464 130 L HA 0.110 4.450 4.340 0.001 0.000 0.264 130 L C 0.391 177.148 176.870 -0.188 0.000 1.199 130 L CA -0.187 54.464 54.840 -0.316 0.000 0.818 130 L CB 0.336 42.124 42.059 -0.452 0.000 1.102 130 L HN 0.086 nan 8.230 nan 0.000 0.473 131 H N 1.322 120.324 119.070 -0.112 0.000 2.610 131 H HA 0.157 4.714 4.556 0.001 0.000 0.336 131 H C -2.071 173.208 175.328 -0.081 0.000 1.087 131 H CA -1.412 54.597 56.048 -0.064 0.000 1.405 131 H CB 0.691 30.424 29.762 -0.048 0.000 1.460 131 H HN 0.359 nan 8.280 nan 0.000 0.538 132 P HA -0.091 nan 4.420 nan 0.000 0.267 132 P C 0.126 177.417 177.300 -0.014 0.000 1.201 132 P CA 0.358 63.457 63.100 -0.002 0.000 0.775 132 P CB 0.625 32.319 31.700 -0.010 0.000 0.854 133 N N 0.453 119.123 118.700 -0.050 0.000 2.192 133 N HA -0.282 4.459 4.740 0.001 0.000 0.188 133 N C 1.635 177.141 175.510 -0.007 0.000 1.013 133 N CA 0.737 53.763 53.050 -0.040 0.000 0.863 133 N CB -0.143 38.322 38.487 -0.037 0.000 0.990 133 N HN 0.484 nan 8.380 nan 0.000 0.430 134 Q N 0.990 120.785 119.800 -0.010 0.000 2.020 134 Q HA -0.081 4.260 4.340 0.001 0.000 0.202 134 Q C 1.972 177.958 176.000 -0.023 0.000 0.982 134 Q CA 1.426 57.223 55.803 -0.010 0.000 0.838 134 Q CB -0.522 28.207 28.738 -0.014 0.000 0.899 134 Q HN 0.179 nan 8.270 nan 0.000 0.423 135 V N 0.669 120.562 119.914 -0.035 0.000 2.343 135 V HA -0.259 3.861 4.120 0.001 0.000 0.247 135 V C 2.416 178.461 176.094 -0.082 0.000 1.051 135 V CA 1.738 63.990 62.300 -0.080 0.000 1.036 135 V CB -0.679 31.065 31.823 -0.131 0.000 0.654 135 V HN 0.332 nan 8.190 nan 0.000 0.451 136 L N -0.673 120.524 121.223 -0.042 0.000 2.083 136 L HA -0.207 4.133 4.340 0.001 0.000 0.209 136 L C 2.584 179.442 176.870 -0.021 0.000 1.083 136 L CA 1.490 56.312 54.840 -0.029 0.000 0.752 136 L CB -0.539 41.512 42.059 -0.012 0.000 0.899 136 L HN 0.251 nan 8.230 nan 0.000 0.433 137 K N 0.504 120.898 120.400 -0.009 0.000 2.002 137 K HA -0.172 4.148 4.320 0.001 0.000 0.209 137 K C 1.983 178.576 176.600 -0.012 0.000 1.048 137 K CA 1.413 57.702 56.287 0.002 0.000 0.930 137 K CB -0.088 32.419 32.500 0.012 0.000 0.714 137 K HN 0.254 nan 8.250 nan 0.000 0.438 138 E N -0.322 119.863 120.200 -0.025 0.000 2.204 138 E HA -0.155 4.196 4.350 0.001 0.000 0.195 138 E C 1.465 178.044 176.600 -0.036 0.000 0.990 138 E CA 0.956 57.338 56.400 -0.031 0.000 0.821 138 E CB 0.051 29.726 29.700 -0.041 0.000 0.750 138 E HN 0.194 nan 8.360 nan 0.000 0.477 139 R N -0.324 120.149 120.500 -0.046 0.000 2.359 139 R HA 0.126 4.467 4.340 0.001 0.000 0.231 139 R C 0.650 176.932 176.300 -0.030 0.000 0.913 139 R CA 0.370 56.444 56.100 -0.044 0.000 1.075 139 R CB 0.670 30.932 30.300 -0.064 0.000 1.087 139 R HN 0.104 nan 8.270 nan 0.000 0.515 140 G N 2.062 110.848 108.800 -0.023 0.000 2.371 140 G HA2 -0.274 3.687 3.960 0.001 0.000 0.299 140 G HA3 -0.274 3.687 3.960 0.001 0.000 0.299 140 G C -0.103 174.778 174.900 -0.031 0.000 1.014 140 G CA 0.337 45.426 45.100 -0.017 0.000 1.097 140 G HN 0.189 nan 8.290 nan 0.000 0.512 144 K N 1.192 121.468 120.400 -0.206 0.000 2.792 144 K HA 0.207 4.528 4.320 0.001 0.000 0.207 144 K C -0.665 175.929 176.600 -0.009 0.000 1.103 144 K CA -0.463 55.530 56.287 -0.490 0.000 1.048 144 K CB 1.204 33.250 32.500 -0.757 0.000 0.777 144 K HN -0.047 nan 8.250 nan 0.000 0.468 145 K N 0.678 121.142 120.400 0.106 0.000 2.383 145 K HA 0.100 4.421 4.320 0.001 0.000 0.286 145 K C 0.768 177.491 176.600 0.205 0.000 1.051 145 K CA 0.910 57.251 56.287 0.091 0.000 0.974 145 K CB 0.457 33.000 32.500 0.072 0.000 0.968 145 K HN 0.547 nan 8.250 nan 0.000 0.475 146 G N 3.722 112.594 108.800 0.120 0.000 2.218 146 G HA2 -0.225 3.736 3.960 0.001 0.000 0.216 146 G HA3 -0.225 3.736 3.960 0.001 0.000 0.216 146 G C -0.142 175.014 174.900 0.428 0.000 0.994 146 G CA -0.574 44.683 45.100 0.262 0.000 0.637 146 G HN 0.491 nan 8.290 nan 0.000 0.505 147 F N 1.290 121.331 119.950 0.151 0.000 2.406 147 F HA 0.476 5.003 4.527 0.001 0.000 0.327 147 F C -0.323 175.625 175.800 0.247 0.000 1.153 147 F CA -1.330 56.755 58.000 0.141 0.000 1.218 147 F CB 0.674 39.719 39.000 0.076 0.000 1.215 147 F HN -0.174 nan 8.300 nan 0.000 0.570 148 P HA -0.213 nan 4.420 nan 0.000 0.216 148 P C 1.252 178.735 177.300 0.305 0.000 1.153 148 P CA 1.817 65.054 63.100 0.228 0.000 0.858 148 P CB -0.057 31.678 31.700 0.057 0.000 0.789 149 E N 0.083 120.445 120.200 0.270 0.000 2.418 149 E HA -0.091 4.259 4.350 0.001 0.000 0.197 149 E C 1.383 178.135 176.600 0.253 0.000 1.026 149 E CA 1.314 57.850 56.400 0.226 0.000 0.862 149 E CB -0.932 28.866 29.700 0.162 0.000 0.799 149 E HN 0.325 nan 8.360 nan 0.000 0.518 150 S N -0.773 115.071 115.700 0.239 0.000 2.593 150 S HA 0.049 4.520 4.470 0.001 0.000 0.217 150 S C 0.028 174.605 174.600 -0.038 0.000 0.966 150 S CA -0.623 57.649 58.200 0.120 0.000 0.914 150 S CB -0.512 62.682 63.200 -0.009 0.000 0.776 150 S HN 0.177 nan 8.310 nan 0.000 0.523 151 Y N 1.422 121.739 120.300 0.028 0.000 2.387 151 Y HA 0.604 5.155 4.550 0.001 0.000 0.336 151 Y C 0.430 176.128 175.900 -0.336 0.000 1.067 151 Y CA -1.167 56.851 58.100 -0.137 0.000 1.114 151 Y CB 0.993 39.426 38.460 -0.044 0.000 1.208 151 Y HN 0.123 nan 8.280 nan 0.000 0.458 155 R N 1.132 121.806 120.500 0.290 0.000 2.073 155 R HA -0.035 4.306 4.340 0.001 0.000 0.229 155 R C 2.156 178.591 176.300 0.224 0.000 1.120 155 R CA 1.595 57.873 56.100 0.296 0.000 0.967 155 R CB -0.229 30.256 30.300 0.307 0.000 0.862 155 R HN 0.187 nan 8.270 nan 0.000 0.436 156 L N 0.711 121.949 121.223 0.024 0.000 2.042 156 L HA -0.120 4.220 4.340 0.001 0.000 0.210 156 L C 2.019 178.724 176.870 -0.274 0.000 1.076 156 L CA 1.609 56.152 54.840 -0.495 0.000 0.749 156 L CB -0.532 41.195 42.059 -0.553 0.000 0.893 156 L HN 0.091 nan 8.230 nan 0.000 0.432 157 V N -0.361 119.430 119.914 -0.205 0.000 2.379 157 V HA -0.235 3.886 4.120 0.001 0.000 0.245 157 V C 2.621 178.511 176.094 -0.342 0.000 1.044 157 V CA 1.804 63.915 62.300 -0.315 0.000 1.036 157 V CB -0.545 31.152 31.823 -0.210 0.000 0.664 157 V HN 0.477 nan 8.190 nan 0.000 0.453 158 K N 0.246 120.556 120.400 -0.150 0.000 2.147 158 K HA -0.190 4.131 4.320 0.001 0.000 0.205 158 K C 1.876 178.455 176.600 -0.034 0.000 1.049 158 K CA 1.659 57.900 56.287 -0.078 0.000 0.936 158 K CB -0.556 31.985 32.500 0.068 0.000 0.722 158 K HN 0.386 nan 8.250 nan 0.000 0.446 159 F N 0.273 120.160 119.950 -0.105 0.000 2.031 159 F HA -0.157 4.371 4.527 0.001 0.000 0.295 159 F C 1.708 177.419 175.800 -0.149 0.000 1.133 159 F CA 1.706 59.677 58.000 -0.048 0.000 1.188 159 F CB -0.685 38.349 39.000 0.057 0.000 0.974 159 F HN -0.147 nan 8.300 nan 0.000 0.473 160 V N -0.028 119.664 119.914 -0.370 0.000 2.392 160 V HA -0.318 3.803 4.120 0.001 0.000 0.249 160 V C 2.721 178.494 176.094 -0.536 0.000 1.059 160 V CA 2.053 64.033 62.300 -0.533 0.000 1.051 160 V CB -1.341 30.216 31.823 -0.444 0.000 0.658 160 V HN 0.594 nan 8.190 nan 0.000 0.455 161 S N -0.125 115.218 115.700 -0.595 0.000 2.368 161 S HA -0.238 4.233 4.470 0.001 0.000 0.225 161 S C 1.725 176.197 174.600 -0.213 0.000 1.030 161 S CA 1.922 59.885 58.200 -0.395 0.000 0.999 161 S CB -0.418 62.591 63.200 -0.318 0.000 0.844 161 S HN 0.642 nan 8.310 nan 0.000 0.459 162 D N 0.807 121.071 120.400 -0.228 0.000 2.117 162 D HA -0.010 4.631 4.640 0.001 0.000 0.198 162 D C 1.874 178.055 176.300 -0.198 0.000 0.982 162 D CA 0.667 54.571 54.000 -0.160 0.000 0.828 162 D CB -0.475 40.255 40.800 -0.116 0.000 0.967 162 D HN 0.291 nan 8.370 nan 0.000 0.464 163 L N 1.041 122.054 121.223 -0.350 0.000 1.994 163 L HA -0.111 4.230 4.340 0.001 0.000 0.208 163 L C 2.154 178.917 176.870 -0.178 0.000 1.071 163 L CA 1.719 56.368 54.840 -0.319 0.000 0.745 163 L CB -0.426 41.314 42.059 -0.531 0.000 0.892 163 L HN -0.112 nan 8.230 nan 0.000 0.431 164 K N -0.812 119.487 120.400 -0.168 0.000 2.009 164 K HA -0.181 4.140 4.320 0.001 0.000 0.210 164 K C 1.998 178.579 176.600 -0.033 0.000 1.049 164 K CA 1.815 58.062 56.287 -0.067 0.000 0.929 164 K CB -0.225 32.266 32.500 -0.014 0.000 0.714 164 K HN 0.509 nan 8.250 nan 0.000 0.440 165 S N -0.740 114.938 115.700 -0.037 0.000 2.603 165 S HA 0.027 4.498 4.470 0.001 0.000 0.229 165 S C 1.135 175.724 174.600 -0.019 0.000 0.972 165 S CA 0.687 58.879 58.200 -0.013 0.000 0.935 165 S CB -0.011 63.187 63.200 -0.005 0.000 0.769 165 S HN 0.516 nan 8.310 nan 0.000 0.536 166 G N 0.409 109.188 108.800 -0.035 0.000 2.160 166 G HA2 -0.236 3.725 3.960 0.001 0.000 0.244 166 G HA3 -0.236 3.725 3.960 0.001 0.000 0.244 166 G C 0.027 174.914 174.900 -0.022 0.000 1.022 166 G CA 0.014 45.098 45.100 -0.026 0.000 0.741 166 G HN 0.651 nan 8.290 nan 0.000 0.508 167 V N 0.863 120.758 119.914 -0.033 0.000 2.763 167 V HA 0.135 4.255 4.120 0.001 0.000 0.306 167 V C 0.398 176.485 176.094 -0.011 0.000 1.059 167 V CA -0.192 62.096 62.300 -0.019 0.000 1.138 167 V CB 0.699 32.508 31.823 -0.023 0.000 0.940 167 V HN 0.260 nan 8.190 nan 0.000 0.489 168 P HA -0.158 nan 4.420 nan 0.000 0.220 168 P C 0.173 177.482 177.300 0.015 0.000 0.963 168 P CA 1.023 64.128 63.100 0.009 0.000 1.015 168 P CB -0.005 31.703 31.700 0.012 0.000 0.609 169 N N 0.018 118.732 118.700 0.023 0.000 2.663 169 N HA 0.156 4.896 4.740 0.001 0.000 0.250 169 N C -0.749 174.792 175.510 0.052 0.000 1.129 169 N CA -0.021 53.050 53.050 0.035 0.000 0.995 169 N CB 0.183 38.690 38.487 0.033 0.000 1.324 169 N HN -0.058 nan 8.380 nan 0.000 0.512 170 V N 1.652 121.603 119.914 0.062 0.000 2.607 170 V HA 0.357 4.478 4.120 0.001 0.000 0.289 170 V C 0.822 177.021 176.094 0.176 0.000 1.053 170 V CA -0.290 62.077 62.300 0.111 0.000 0.996 170 V CB 1.451 33.304 31.823 0.051 0.000 0.995 170 V HN 0.615 nan 8.190 nan 0.000 0.476 171 T N 1.395 116.084 114.554 0.223 0.000 2.906 171 T HA 0.870 5.221 4.350 0.001 0.000 0.295 171 T C -0.645 174.145 174.700 0.150 0.000 1.061 171 T CA -0.580 61.620 62.100 0.165 0.000 1.000 171 T CB 2.082 70.991 68.868 0.067 0.000 1.103 171 T HN 1.055 nan 8.240 nan 0.000 0.486 172 A N 2.730 125.540 122.820 -0.018 0.000 2.386 172 A HA 0.895 5.216 4.320 0.001 0.000 0.311 172 A C -2.881 174.475 177.584 -0.381 0.000 1.068 172 A CA -2.148 49.695 52.037 -0.324 0.000 0.743 172 A CB 1.120 19.875 19.000 -0.409 0.000 1.258 172 A HN 0.716 nan 8.150 nan 0.000 0.429 173 P HA 0.372 nan 4.420 nan 0.000 0.274 173 P C -0.645 176.434 177.300 -0.368 0.000 1.231 173 P CA -0.082 62.734 63.100 -0.475 0.000 0.790 173 P CB 1.124 32.468 31.700 -0.593 0.000 0.951 174 V N 2.628 122.420 119.914 -0.204 0.000 2.680 174 V HA 0.297 4.418 4.120 0.001 0.000 0.309 174 V C -0.529 175.533 176.094 -0.054 0.000 1.052 174 V CA -0.661 61.574 62.300 -0.108 0.000 0.908 174 V CB 1.677 33.456 31.823 -0.074 0.000 1.001 174 V HN 0.476 nan 8.190 nan 0.000 0.431 175 Y N 2.438 122.644 120.300 -0.157 0.000 2.387 175 Y HA 0.641 5.191 4.550 0.001 0.000 0.330 175 Y C 0.320 176.109 175.900 -0.186 0.000 1.133 175 Y CA -0.137 57.847 58.100 -0.194 0.000 1.152 175 Y CB 1.952 40.274 38.460 -0.230 0.000 1.215 175 Y HN 0.586 nan 8.280 nan 0.000 0.466 176 S N 3.397 118.611 115.700 -0.810 0.000 2.659 176 S HA 0.282 4.753 4.470 0.001 0.000 0.312 176 S C -0.300 173.914 174.600 -0.643 0.000 1.114 176 S CA -0.527 57.369 58.200 -0.507 0.000 1.063 176 S CB 0.239 63.255 63.200 -0.308 0.000 0.996 176 S HN 0.910 nan 8.310 nan 0.000 0.478 177 H N 3.218 122.210 119.070 -0.130 0.000 2.529 177 H HA 0.096 4.653 4.556 0.002 0.000 0.277 177 H C 1.679 177.059 175.328 0.086 0.000 0.999 177 H CA 1.219 57.304 56.048 0.061 0.000 1.256 177 H CB 0.239 30.078 29.762 0.129 0.000 1.402 177 H HN 0.530 nan 8.280 nan 0.000 0.566 178 L N 1.014 122.301 121.223 0.106 0.000 2.072 178 L HA -0.042 4.299 4.340 0.001 0.000 0.205 178 L C 1.762 178.677 176.870 0.075 0.000 1.079 178 L CA 1.474 56.375 54.840 0.102 0.000 0.752 178 L CB -0.162 41.923 42.059 0.043 0.000 0.906 178 L HN 0.392 nan 8.230 nan 0.000 0.436 179 I N -4.941 115.620 120.570 -0.016 0.000 3.875 179 I HA 0.139 4.310 4.170 0.001 0.000 0.329 179 I C 0.592 176.666 176.117 -0.072 0.000 1.295 179 I CA -0.441 60.852 61.300 -0.012 0.000 1.129 179 I CB -0.460 37.498 38.000 -0.071 0.000 1.008 179 I HN 0.243 nan 8.210 nan 0.000 0.413 180 Y N 2.295 122.412 120.300 -0.305 0.000 3.225 180 Y HA -0.330 4.221 4.550 0.001 0.000 0.211 180 Y C -0.654 174.977 175.900 -0.449 0.000 1.223 180 Y CA 0.927 58.797 58.100 -0.384 0.000 1.284 180 Y CB -1.653 36.330 38.460 -0.795 0.000 1.367 180 Y HN 0.798 nan 8.280 nan 0.000 0.566 181 D N -1.815 118.162 120.400 -0.705 0.000 2.710 181 D HA 0.410 5.051 4.640 0.001 0.000 0.276 181 D C -1.182 174.742 176.300 -0.626 0.000 1.267 181 D CA 0.120 53.803 54.000 -0.528 0.000 0.772 181 D CB 1.152 41.790 40.800 -0.269 0.000 1.299 181 D HN 0.327 nan 8.370 nan 0.000 0.421 182 V N 1.627 121.394 119.914 -0.245 0.000 2.715 182 V HA 0.404 4.525 4.120 0.001 0.000 0.299 182 V C 0.211 176.200 176.094 -0.174 0.000 1.054 182 V CA -0.256 61.950 62.300 -0.156 0.000 1.077 182 V CB 0.436 32.229 31.823 -0.049 0.000 0.972 182 V HN 0.492 nan 8.190 nan 0.000 0.484 183 I N 8.816 129.288 120.570 -0.163 0.000 2.578 183 I HA 0.151 4.321 4.170 0.001 0.000 0.286 183 I C -0.970 175.089 176.117 -0.097 0.000 1.126 183 I CA -1.127 60.097 61.300 -0.127 0.000 1.380 183 I CB 0.581 38.515 38.000 -0.110 0.000 1.408 183 I HN 0.604 nan 8.210 nan 0.000 0.532 184 P HA -0.232 nan 4.420 nan 0.000 0.222 184 P C 0.358 177.623 177.300 -0.058 0.000 1.159 184 P CA 1.656 64.718 63.100 -0.063 0.000 0.920 184 P CB 0.130 31.799 31.700 -0.052 0.000 0.793 185 D N -2.570 117.797 120.400 -0.055 0.000 2.891 185 D HA 0.192 4.833 4.640 0.001 0.000 0.312 185 D C 1.250 177.520 176.300 -0.051 0.000 1.354 185 D CA 0.070 54.041 54.000 -0.048 0.000 0.838 185 D CB 0.097 40.875 40.800 -0.036 0.000 1.117 185 D HN 0.141 nan 8.370 nan 0.000 0.473 186 G N 0.174 108.934 108.800 -0.066 0.000 2.939 186 G HA2 -0.072 3.889 3.960 0.001 0.000 0.210 186 G HA3 -0.072 3.889 3.960 0.001 0.000 0.210 186 G C 0.571 175.429 174.900 -0.069 0.000 1.160 186 G CA -0.217 44.844 45.100 -0.065 0.000 0.770 186 G HN 0.066 nan 8.290 nan 0.000 0.543 187 D N 1.107 121.459 120.400 -0.080 0.000 2.703 187 D HA 0.165 4.806 4.640 0.001 0.000 0.225 187 D C 0.670 176.942 176.300 -0.047 0.000 1.119 187 D CA 0.906 54.855 54.000 -0.084 0.000 0.845 187 D CB 0.648 41.406 40.800 -0.070 0.000 1.182 187 D HN 0.563 nan 8.370 nan 0.000 0.493 188 K N -0.944 119.433 120.400 -0.038 0.000 2.375 188 K HA 0.578 4.899 4.320 0.001 0.000 0.249 188 K C -0.580 176.040 176.600 0.034 0.000 0.942 188 K CA -0.984 55.303 56.287 -0.001 0.000 0.806 188 K CB 1.447 33.949 32.500 0.003 0.000 1.227 188 K HN 0.336 nan 8.250 nan 0.000 0.430 189 T N -0.653 113.930 114.554 0.048 0.000 2.918 189 T HA 0.288 4.639 4.350 0.001 0.000 0.302 189 T C 0.015 174.778 174.700 0.105 0.000 1.045 189 T CA -0.664 61.482 62.100 0.076 0.000 1.114 189 T CB 0.848 69.750 68.868 0.057 0.000 0.965 189 T HN 0.325 nan 8.240 nan 0.000 0.540 190 V N 3.786 123.789 119.914 0.149 0.000 2.407 190 V HA 0.390 4.511 4.120 0.001 0.000 0.291 190 V C 0.233 176.388 176.094 0.101 0.000 1.018 190 V CA -1.011 61.389 62.300 0.167 0.000 0.842 190 V CB 1.562 33.580 31.823 0.325 0.000 0.996 190 V HN 0.915 nan 8.190 nan 0.000 0.426 191 V N 4.990 124.950 119.914 0.077 0.000 2.583 191 V HA 0.213 4.334 4.120 0.001 0.000 0.287 191 V C 0.645 176.760 176.094 0.035 0.000 1.051 191 V CA -0.058 62.271 62.300 0.049 0.000 1.010 191 V CB 1.596 33.448 31.823 0.048 0.000 0.988 191 V HN 0.996 nan 8.190 nan 0.000 0.478 192 Q N 7.374 127.182 119.800 0.013 0.000 2.247 192 Q HA 0.135 4.476 4.340 0.001 0.000 0.288 192 Q C -2.176 173.835 176.000 0.018 0.000 1.079 192 Q CA -0.870 54.932 55.803 -0.002 0.000 0.932 192 Q CB 0.877 29.610 28.738 -0.009 0.000 1.133 192 Q HN 0.574 nan 8.270 nan 0.000 0.377 193 P HA 0.231 nan 4.420 nan 0.000 0.304 193 P C -0.570 176.751 177.300 0.034 0.000 1.310 193 P CA -0.379 62.740 63.100 0.033 0.000 0.796 193 P CB 1.001 32.727 31.700 0.044 0.000 1.297 194 D N -0.963 119.457 120.400 0.033 0.000 2.240 194 D HA 0.186 4.827 4.640 0.001 0.000 0.206 194 D C 0.578 176.922 176.300 0.073 0.000 0.963 194 D CA 1.191 55.214 54.000 0.039 0.000 0.863 194 D CB 0.367 41.173 40.800 0.010 0.000 0.973 194 D HN 0.306 nan 8.370 nan 0.000 0.501 195 I N 0.668 121.281 120.570 0.072 0.000 2.722 195 I HA 0.248 4.419 4.170 0.001 0.000 0.295 195 I C -1.406 174.769 176.117 0.097 0.000 1.161 195 I CA -1.059 60.312 61.300 0.118 0.000 1.032 195 I CB 3.109 41.181 38.000 0.119 0.000 1.244 195 I HN -0.263 nan 8.210 nan 0.000 0.421 196 L N 7.255 128.541 121.223 0.105 0.000 2.343 196 L HA 0.630 4.971 4.340 0.001 0.000 0.278 196 L C -1.259 175.673 176.870 0.103 0.000 0.996 196 L CA -0.018 54.876 54.840 0.091 0.000 0.831 196 L CB 1.308 43.404 42.059 0.062 0.000 1.232 196 L HN 0.413 nan 8.230 nan 0.000 0.413 197 I N 5.646 126.281 120.570 0.109 0.000 2.331 197 I HA 0.314 4.484 4.170 0.001 0.000 0.292 197 I C -0.918 175.261 176.117 0.104 0.000 0.998 197 I CA -0.590 60.776 61.300 0.111 0.000 1.267 197 I CB 1.612 39.676 38.000 0.107 0.000 1.386 197 I HN 0.447 nan 8.210 nan 0.000 0.476 198 L N 7.566 128.843 121.223 0.090 0.000 2.316 198 L HA 0.428 4.769 4.340 0.001 0.000 0.280 198 L C -0.362 176.542 176.870 0.056 0.000 1.006 198 L CA -0.057 54.825 54.840 0.071 0.000 0.836 198 L CB 1.066 43.152 42.059 0.044 0.000 1.221 198 L HN 0.517 nan 8.230 nan 0.000 0.418 199 E N 3.717 123.952 120.200 0.059 0.000 2.176 199 E HA 0.748 5.098 4.350 0.001 0.000 0.267 199 E C -0.927 175.696 176.600 0.039 0.000 0.893 199 E CA -0.462 55.969 56.400 0.051 0.000 0.761 199 E CB 1.859 31.600 29.700 0.069 0.000 1.133 199 E HN 0.776 nan 8.360 nan 0.000 0.409 200 G N 2.692 111.496 108.800 0.008 0.000 2.368 200 G HA2 0.148 4.109 3.960 0.001 0.000 0.293 200 G HA3 0.148 4.109 3.960 0.001 0.000 0.293 200 G C 0.209 175.077 174.900 -0.055 0.000 1.467 200 G CA -0.676 44.420 45.100 -0.007 0.000 0.804 200 G HN 0.490 nan 8.290 nan 0.000 0.535 201 L N 0.182 121.376 121.223 -0.048 0.000 2.093 201 L HA 0.012 4.353 4.340 0.001 0.000 0.208 201 L C 2.240 179.011 176.870 -0.165 0.000 1.085 201 L CA 1.556 56.356 54.840 -0.066 0.000 0.755 201 L CB -0.131 41.952 42.059 0.040 0.000 0.904 201 L HN 0.659 nan 8.230 nan 0.000 0.435 202 N N -0.334 118.162 118.700 -0.340 0.000 2.295 202 N HA -0.045 4.696 4.740 0.001 0.000 0.221 202 N C 1.140 176.511 175.510 -0.232 0.000 1.129 202 N CA 0.584 53.430 53.050 -0.339 0.000 0.836 202 N CB -0.386 37.752 38.487 -0.582 0.000 1.040 202 N HN 0.262 nan 8.380 nan 0.000 0.494 203 V N -3.488 116.329 119.914 -0.162 0.000 3.305 203 V HA 0.081 4.201 4.120 0.001 0.000 0.269 203 V C 1.256 177.317 176.094 -0.056 0.000 1.157 203 V CA 0.761 63.004 62.300 -0.095 0.000 1.157 203 V CB -0.536 31.253 31.823 -0.056 0.000 0.772 203 V HN 0.137 nan 8.190 nan 0.000 0.498 204 L N -0.236 120.949 121.223 -0.064 0.000 2.693 204 L HA 0.415 4.756 4.340 0.001 0.000 0.235 204 L C 1.229 178.028 176.870 -0.118 0.000 1.127 204 L CA 0.290 55.099 54.840 -0.051 0.000 0.914 204 L CB -0.398 41.665 42.059 0.007 0.000 1.193 204 L HN 0.389 nan 8.230 nan 0.000 0.502 205 Q N 0.708 120.397 119.800 -0.185 0.000 2.369 205 Q HA 0.280 4.620 4.340 0.001 0.000 0.295 205 Q C 0.470 176.108 176.000 -0.603 0.000 1.075 205 Q CA 0.577 56.158 55.803 -0.371 0.000 0.941 205 Q CB 0.871 29.390 28.738 -0.365 0.000 1.260 205 Q HN 0.439 nan 8.270 nan 0.000 0.417 206 S N -0.904 114.253 115.700 -0.905 0.000 2.656 206 S HA 0.666 5.137 4.470 0.001 0.000 0.265 206 S C -0.300 173.920 174.600 -0.632 0.000 1.132 206 S CA -0.558 57.056 58.200 -0.977 0.000 0.819 206 S CB 0.787 63.820 63.200 -0.278 0.000 1.119 206 S HN 0.687 nan 8.310 nan 0.000 0.476 210 Y N 1.055 121.377 120.300 0.036 0.000 2.956 210 Y HA 0.482 5.033 4.550 0.001 0.000 0.418 210 Y C -0.686 175.282 175.900 0.113 0.000 1.266 210 Y CA -1.071 57.062 58.100 0.055 0.000 1.522 210 Y CB -0.422 38.053 38.460 0.025 0.000 1.524 210 Y HN -0.123 nan 8.280 nan 0.000 0.799 216 H N 0.767 119.814 119.070 -0.039 0.000 3.029 216 H HA 0.347 4.903 4.556 0.001 0.000 0.358 216 H C -0.922 174.164 175.328 -0.403 0.000 1.129 216 H CA -0.514 55.395 56.048 -0.231 0.000 1.230 216 H CB 1.819 31.383 29.762 -0.329 0.000 1.827 216 H HN 0.149 nan 8.280 nan 0.000 0.530 217 V N 4.670 124.419 119.914 -0.275 0.000 2.498 217 V HA 0.281 4.401 4.120 0.001 0.000 0.279 217 V C -0.151 175.687 176.094 -0.428 0.000 1.048 217 V CA -0.079 62.088 62.300 -0.222 0.000 0.967 217 V CB 0.182 31.962 31.823 -0.072 0.000 0.988 217 V HN 0.444 nan 8.190 nan 0.000 0.473 218 F N 2.358 122.350 119.950 0.070 0.000 2.538 218 F HA 0.424 4.952 4.527 0.001 0.000 0.325 218 F C 0.905 176.794 175.800 0.147 0.000 1.066 218 F CA -0.404 57.629 58.000 0.055 0.000 0.946 218 F CB 1.850 40.856 39.000 0.009 0.000 1.199 218 F HN 0.203 nan 8.300 nan 0.000 0.473 219 V N 1.495 121.574 119.914 0.274 0.000 2.469 219 V HA -0.237 3.884 4.120 0.001 0.000 0.251 219 V C 2.083 178.343 176.094 0.275 0.000 1.064 219 V CA 2.635 65.066 62.300 0.219 0.000 1.066 219 V CB -0.459 31.366 31.823 0.004 0.000 0.667 219 V HN 0.914 nan 8.190 nan 0.000 0.461 220 S N -0.743 115.064 115.700 0.178 0.000 2.493 220 S HA -0.205 4.266 4.470 0.001 0.000 0.243 220 S C 1.410 176.050 174.600 0.066 0.000 0.991 220 S CA 1.526 59.779 58.200 0.090 0.000 0.957 220 S CB -0.595 62.616 63.200 0.020 0.000 0.756 220 S HN 0.736 nan 8.310 nan 0.000 0.521 221 D N 0.151 120.599 120.400 0.080 0.000 2.355 221 D HA 0.148 4.789 4.640 0.001 0.000 0.218 221 D C 0.468 176.558 176.300 -0.351 0.000 1.004 221 D CA 0.483 54.392 54.000 -0.152 0.000 0.880 221 D CB -0.131 40.516 40.800 -0.255 0.000 0.911 221 D HN 0.550 nan 8.370 nan 0.000 0.528 222 F N 0.157 120.083 119.950 -0.041 0.000 2.720 222 F HA 0.111 4.639 4.527 0.001 0.000 0.301 222 F C 0.972 176.721 175.800 -0.086 0.000 1.103 222 F CA -0.214 57.749 58.000 -0.061 0.000 1.291 222 F CB 0.308 39.270 39.000 -0.064 0.000 1.086 222 F HN -0.321 nan 8.300 nan 0.000 0.592 223 V N 1.914 121.869 119.914 0.068 0.000 2.614 223 V HA -0.011 4.109 4.120 0.001 0.000 0.291 223 V C 0.688 176.724 176.094 -0.096 0.000 1.049 223 V CA 0.077 62.368 62.300 -0.015 0.000 1.038 223 V CB 0.967 32.790 31.823 -0.000 0.000 0.980 223 V HN 0.207 nan 8.190 nan 0.000 0.481 224 D N 2.345 122.627 120.400 -0.197 0.000 2.262 224 D HA 0.102 4.743 4.640 0.001 0.000 0.212 224 D C 0.001 176.247 176.300 -0.090 0.000 0.964 224 D CA 1.206 55.043 54.000 -0.271 0.000 0.875 224 D CB 0.629 40.968 40.800 -0.768 0.000 0.996 224 D HN 0.429 nan 8.370 nan 0.000 0.497 225 F N 0.934 120.780 119.950 -0.173 0.000 2.561 225 F HA 0.260 4.787 4.527 0.001 0.000 0.313 225 F C -0.953 174.864 175.800 0.027 0.000 1.126 225 F CA -0.843 57.144 58.000 -0.021 0.000 0.918 225 F CB 1.844 40.928 39.000 0.140 0.000 1.199 225 F HN -0.299 nan 8.300 nan 0.000 0.444 226 S N 6.110 121.668 115.700 -0.237 0.000 2.502 226 S HA 0.820 5.290 4.470 0.001 0.000 0.304 226 S C -1.068 173.516 174.600 -0.027 0.000 1.097 226 S CA -0.606 57.566 58.200 -0.047 0.000 1.045 226 S CB 1.453 64.615 63.200 -0.064 0.000 1.019 226 S HN 0.534 nan 8.310 nan 0.000 0.481 227 I N 3.176 123.841 120.570 0.158 0.000 2.441 227 I HA 0.422 4.593 4.170 0.001 0.000 0.295 227 I C -1.142 175.086 176.117 0.186 0.000 0.994 227 I CA -0.837 60.587 61.300 0.207 0.000 1.144 227 I CB 1.779 39.952 38.000 0.288 0.000 1.314 227 I HN 0.832 nan 8.210 nan 0.000 0.445 228 Y N 6.254 126.578 120.300 0.040 0.000 2.326 228 Y HA 0.574 5.125 4.550 0.001 0.000 0.331 228 Y C -0.857 175.059 175.900 0.028 0.000 0.962 228 Y CA -0.910 57.203 58.100 0.022 0.000 1.167 228 Y CB 1.275 39.726 38.460 -0.016 0.000 1.148 228 Y HN 0.246 nan 8.280 nan 0.000 0.463 229 V N 6.197 126.045 119.914 -0.111 0.000 2.408 229 V HA 0.140 4.261 4.120 0.001 0.000 0.267 229 V C -0.321 175.752 176.094 -0.035 0.000 1.047 229 V CA -0.121 62.175 62.300 -0.006 0.000 0.937 229 V CB 0.903 32.735 31.823 0.015 0.000 0.999 229 V HN 0.762 nan 8.190 nan 0.000 0.472 230 D N 3.594 124.096 120.400 0.170 0.000 2.252 230 D HA 0.808 5.449 4.640 0.001 0.000 0.245 230 D C -0.471 175.909 176.300 0.134 0.000 1.009 230 D CA -0.104 54.038 54.000 0.236 0.000 0.870 230 D CB 2.000 42.973 40.800 0.289 0.000 1.251 230 D HN 0.872 nan 8.370 nan 0.000 0.460 231 A N 2.669 125.540 122.820 0.085 0.000 2.577 231 A HA 0.568 4.889 4.320 0.001 0.000 0.297 231 A C -2.812 174.720 177.584 -0.087 0.000 1.060 231 A CA -1.260 50.751 52.037 -0.044 0.000 0.697 231 A CB 1.042 19.949 19.000 -0.154 0.000 1.281 231 A HN 0.465 nan 8.150 nan 0.000 0.402 232 P HA 0.120 nan 4.420 nan 0.000 0.267 232 P C 0.740 177.986 177.300 -0.091 0.000 1.200 232 P CA 0.130 63.177 63.100 -0.090 0.000 0.772 232 P CB 0.508 32.145 31.700 -0.104 0.000 0.855 233 E N 2.073 122.299 120.200 0.043 0.000 2.086 233 E HA -0.299 4.052 4.350 0.001 0.000 0.200 233 E C 1.347 177.988 176.600 0.068 0.000 1.012 233 E CA 1.862 58.374 56.400 0.186 0.000 0.812 233 E CB -0.460 29.436 29.700 0.328 0.000 0.743 233 E HN 0.652 nan 8.360 nan 0.000 0.453 234 D N 1.426 121.809 120.400 -0.029 0.000 2.149 234 D HA -0.193 4.448 4.640 0.001 0.000 0.198 234 D C 2.123 178.251 176.300 -0.286 0.000 0.990 234 D CA 1.011 54.942 54.000 -0.114 0.000 0.839 234 D CB -0.613 40.131 40.800 -0.093 0.000 0.948 234 D HN 0.253 nan 8.370 nan 0.000 0.460 235 L N -0.192 120.770 121.223 -0.434 0.000 2.056 235 L HA -0.063 4.277 4.340 0.001 0.000 0.207 235 L C 2.876 179.068 176.870 -1.131 0.000 1.078 235 L CA 0.590 54.920 54.840 -0.850 0.000 0.749 235 L CB -0.338 41.074 42.059 -1.077 0.000 0.901 235 L HN 0.014 nan 8.230 nan 0.000 0.433 236 L N -0.425 120.322 121.223 -0.793 0.000 2.079 236 L HA -0.267 4.074 4.340 0.001 0.000 0.210 236 L C 2.675 179.056 176.870 -0.814 0.000 1.081 236 L CA 1.293 55.768 54.840 -0.609 0.000 0.752 236 L CB -0.434 41.478 42.059 -0.244 0.000 0.896 236 L HN 0.391 nan 8.230 nan 0.000 0.433 237 Q N 0.150 119.461 119.800 -0.815 0.000 1.993 237 Q HA -0.238 4.103 4.340 0.001 0.000 0.202 237 Q C 2.197 177.881 176.000 -0.527 0.000 0.984 237 Q CA 2.807 57.990 55.803 -1.035 0.000 0.837 237 Q CB -0.224 28.223 28.738 -0.487 0.000 0.902 237 Q HN 0.506 nan 8.270 nan 0.000 0.423 238 T N -2.190 112.167 114.554 -0.328 0.000 2.833 238 T HA -0.150 4.201 4.350 0.001 0.000 0.269 238 T C 1.345 176.068 174.700 0.038 0.000 1.054 238 T CA 1.070 63.094 62.100 -0.126 0.000 1.135 238 T CB -0.524 68.299 68.868 -0.074 0.000 0.869 238 T HN 0.476 nan 8.240 nan 0.000 0.466 239 W N 0.621 121.816 121.300 -0.175 0.000 2.388 239 W HA 0.112 4.772 4.660 0.000 0.000 0.294 239 W C 2.265 178.704 176.519 -0.133 0.000 1.212 239 W CA -0.318 56.959 57.345 -0.114 0.000 1.271 239 W CB -1.527 27.869 29.460 -0.107 0.000 1.126 239 W HN 0.380 nan 8.180 nan 0.000 0.535 240 Y N 0.603 120.846 120.300 -0.096 0.000 2.145 240 Y HA -0.232 4.319 4.550 0.001 0.000 0.286 240 Y C 2.368 178.242 175.900 -0.044 0.000 1.145 240 Y CA 2.235 60.270 58.100 -0.109 0.000 1.148 240 Y CB -0.707 37.565 38.460 -0.314 0.000 0.981 240 Y HN -0.194 nan 8.280 nan 0.000 0.507 241 I N 0.306 120.883 120.570 0.012 0.000 2.127 241 I HA -0.375 3.795 4.170 0.001 0.000 0.241 241 I C 1.990 178.086 176.117 -0.036 0.000 1.075 241 I CA 1.580 62.870 61.300 -0.016 0.000 1.334 241 I CB -0.627 37.367 38.000 -0.010 0.000 1.040 241 I HN 0.303 nan 8.210 nan 0.000 0.405 242 N N 0.845 119.523 118.700 -0.037 0.000 2.104 242 N HA -0.220 4.521 4.740 0.001 0.000 0.190 242 N C 1.890 177.283 175.510 -0.194 0.000 1.024 242 N CA 1.246 54.257 53.050 -0.065 0.000 0.853 242 N CB -0.531 37.947 38.487 -0.015 0.000 1.008 242 N HN 0.340 nan 8.380 nan 0.000 0.424 243 R N -0.163 120.165 120.500 -0.286 0.000 2.096 243 R HA -0.106 4.235 4.340 0.001 0.000 0.235 243 R C 2.119 177.860 176.300 -0.931 0.000 1.127 243 R CA 0.918 56.662 56.100 -0.594 0.000 0.968 243 R CB -0.421 29.544 30.300 -0.557 0.000 0.861 243 R HN 0.184 nan 8.270 nan 0.000 0.440 244 F N 1.207 120.708 119.950 -0.747 0.000 2.102 244 F HA -0.168 4.360 4.527 0.001 0.000 0.298 244 F C 1.790 177.382 175.800 -0.347 0.000 1.105 244 F CA 1.507 59.198 58.000 -0.515 0.000 1.239 244 F CB -0.162 38.658 39.000 -0.300 0.000 0.991 244 F HN -0.013 nan 8.300 nan 0.000 0.474 245 L N -0.073 121.103 121.223 -0.079 0.000 2.191 245 L HA -0.231 4.110 4.340 0.001 0.000 0.212 245 L C 2.275 179.019 176.870 -0.210 0.000 1.103 245 L CA 1.461 56.254 54.840 -0.079 0.000 0.769 245 L CB -0.592 41.459 42.059 -0.014 0.000 0.908 245 L HN 0.122 nan 8.230 nan 0.000 0.438 246 K N -0.578 119.622 120.400 -0.334 0.000 2.167 246 K HA -0.043 4.278 4.320 0.001 0.000 0.203 246 K C 1.997 178.418 176.600 -0.298 0.000 1.052 246 K CA 0.983 57.090 56.287 -0.299 0.000 0.956 246 K CB -0.064 32.234 32.500 -0.337 0.000 0.735 246 K HN 0.155 nan 8.250 nan 0.000 0.451 247 F N 0.823 120.440 119.950 -0.555 0.000 2.171 247 F HA -0.170 4.358 4.527 0.002 0.000 0.300 247 F C 2.541 177.790 175.800 -0.918 0.000 1.090 247 F CA 0.497 57.931 58.000 -0.944 0.000 1.293 247 F CB -0.010 37.975 39.000 -1.691 0.000 1.013 247 F HN -0.005 nan 8.300 nan 0.000 0.486 248 R N 0.745 120.953 120.500 -0.486 0.000 2.105 248 R HA -0.188 4.153 4.340 0.001 0.000 0.239 248 R C 1.699 177.997 176.300 -0.003 0.000 1.135 248 R CA 1.755 57.805 56.100 -0.082 0.000 0.967 248 R CB -0.184 30.097 30.300 -0.031 0.000 0.861 248 R HN 0.396 nan 8.270 nan 0.000 0.442 249 E N -1.870 118.292 120.200 -0.063 0.000 2.385 249 E HA 0.029 4.380 4.350 0.001 0.000 0.194 249 E C 1.140 177.737 176.600 -0.005 0.000 1.013 249 E CA 0.579 56.967 56.400 -0.020 0.000 0.866 249 E CB 0.627 30.302 29.700 -0.042 0.000 0.832 249 E HN 0.445 nan 8.360 nan 0.000 0.500 250 G N 0.850 109.636 108.800 -0.024 0.000 2.542 250 G HA2 0.265 4.226 3.960 0.001 0.000 0.208 250 G HA3 0.265 4.226 3.960 0.001 0.000 0.208 250 G C 1.384 176.306 174.900 0.036 0.000 1.976 250 G CA 0.227 45.330 45.100 0.006 0.000 0.722 250 G HN 0.168 nan 8.290 nan 0.000 0.798 251 A N 0.245 123.065 122.820 0.001 0.000 1.971 251 A HA -0.060 4.261 4.320 0.001 0.000 0.222 251 A C 2.139 179.885 177.584 0.269 0.000 1.182 251 A CA 2.116 54.184 52.037 0.051 0.000 0.649 251 A CB -0.738 18.206 19.000 -0.093 0.000 0.818 251 A HN 0.324 nan 8.150 nan 0.000 0.458 252 F N 0.710 120.710 119.950 0.084 0.000 2.407 252 F HA -0.047 4.481 4.527 0.001 0.000 0.299 252 F C 2.730 178.667 175.800 0.228 0.000 1.097 252 F CA 1.203 59.288 58.000 0.141 0.000 1.422 252 F CB -1.563 37.502 39.000 0.108 0.000 1.067 252 F HN 0.429 nan 8.300 nan 0.000 0.539 253 T N -2.788 111.972 114.554 0.344 0.000 3.113 253 T HA -0.108 4.243 4.350 0.001 0.000 0.263 253 T C 0.656 175.474 174.700 0.197 0.000 1.143 253 T CA 0.165 62.444 62.100 0.299 0.000 1.090 253 T CB -0.437 68.530 68.868 0.166 0.000 0.922 253 T HN 0.010 nan 8.240 nan 0.000 0.521 254 D N 2.531 123.000 120.400 0.114 0.000 2.343 254 D HA 0.190 4.831 4.640 0.001 0.000 0.255 254 D C -1.726 174.357 176.300 -0.362 0.000 1.187 254 D CA -2.484 51.479 54.000 -0.062 0.000 0.875 254 D CB 1.835 42.635 40.800 -0.001 0.000 1.136 254 D HN 0.020 nan 8.370 nan 0.000 0.469 255 P HA -0.095 nan 4.420 nan 0.000 0.220 255 P C 0.220 177.266 177.300 -0.425 0.000 1.144 255 P CA 0.931 63.506 63.100 -0.875 0.000 0.800 255 P CB 0.359 31.814 31.700 -0.407 0.000 0.772 256 D N -1.947 118.312 120.400 -0.234 0.000 2.339 256 D HA 0.022 4.663 4.640 0.001 0.000 0.217 256 D C 0.440 176.693 176.300 -0.079 0.000 1.050 256 D CA 0.283 54.206 54.000 -0.127 0.000 0.856 256 D CB -0.336 40.414 40.800 -0.083 0.000 0.922 256 D HN 0.013 nan 8.370 nan 0.000 0.518 257 S N -0.355 115.308 115.700 -0.061 0.000 2.549 257 S HA -0.061 4.410 4.470 0.001 0.000 0.283 257 S C 1.123 175.696 174.600 -0.046 0.000 1.320 257 S CA -0.510 57.712 58.200 0.036 0.000 1.058 257 S CB 0.378 63.673 63.200 0.158 0.000 0.882 257 S HN 0.285 nan 8.310 nan 0.000 0.498 258 Y N 4.398 124.549 120.300 -0.248 0.000 2.403 258 Y HA -0.004 4.546 4.550 0.001 0.000 0.291 258 Y C 0.549 175.916 175.900 -0.889 0.000 1.143 258 Y CA 1.508 59.275 58.100 -0.555 0.000 1.257 258 Y CB 0.002 38.051 38.460 -0.684 0.000 0.984 258 Y HN 0.784 nan 8.280 nan 0.000 0.550 259 F N -1.723 118.062 119.950 -0.275 0.000 2.791 259 F HA 0.172 4.700 4.527 0.002 0.000 0.308 259 F C 1.882 177.300 175.800 -0.637 0.000 1.138 259 F CA -0.219 57.329 58.000 -0.754 0.000 1.294 259 F CB -0.549 37.733 39.000 -1.197 0.000 0.975 259 F HN 0.138 nan 8.300 nan 0.000 0.512 260 H N 1.103 120.010 119.070 -0.271 0.000 2.390 260 H HA -0.182 4.375 4.556 0.001 0.000 0.298 260 H C 1.471 176.750 175.328 -0.083 0.000 1.106 260 H CA 1.763 57.744 56.048 -0.111 0.000 1.297 260 H CB 0.310 30.022 29.762 -0.083 0.000 1.375 260 H HN 0.244 nan 8.280 nan 0.000 0.509 261 N N 0.416 118.976 118.700 -0.233 0.000 2.348 261 N HA -0.186 4.554 4.740 0.001 0.000 0.185 261 N C 1.493 177.021 175.510 0.030 0.000 1.019 261 N CA 1.020 53.965 53.050 -0.175 0.000 0.880 261 N CB -0.539 37.861 38.487 -0.145 0.000 0.965 261 N HN 0.630 nan 8.380 nan 0.000 0.437 262 Y N 0.691 120.931 120.300 -0.100 0.000 2.509 262 Y HA 0.002 4.553 4.550 0.002 0.000 0.293 262 Y C 2.377 178.323 175.900 0.076 0.000 1.133 262 Y CA -0.021 58.078 58.100 -0.002 0.000 1.283 262 Y CB 0.131 38.495 38.460 -0.161 0.000 1.001 262 Y HN 0.081 nan 8.280 nan 0.000 0.555 263 A N 0.387 123.315 122.820 0.180 0.000 2.015 263 A HA -0.160 4.160 4.320 0.001 0.000 0.219 263 A C 1.880 179.504 177.584 0.067 0.000 1.163 263 A CA 1.279 53.407 52.037 0.150 0.000 0.646 263 A CB -0.246 18.813 19.000 0.098 0.000 0.806 263 A HN 0.217 nan 8.150 nan 0.000 0.448 264 K N -0.299 120.108 120.400 0.012 0.000 2.365 264 K HA 0.253 4.574 4.320 0.001 0.000 0.197 264 K C 0.264 176.898 176.600 0.056 0.000 1.042 264 K CA -0.007 56.286 56.287 0.009 0.000 0.987 264 K CB -0.258 32.219 32.500 -0.039 0.000 0.779 264 K HN 0.463 nan 8.250 nan 0.000 0.484 265 L N 1.305 122.591 121.223 0.105 0.000 2.485 265 L HA -0.001 4.340 4.340 0.001 0.000 0.275 265 L C 1.083 178.004 176.870 0.085 0.000 1.207 265 L CA -0.104 54.800 54.840 0.106 0.000 0.855 265 L CB 0.275 42.421 42.059 0.144 0.000 1.114 265 L HN 0.106 nan 8.230 nan 0.000 0.485 266 T N 1.071 115.663 114.554 0.064 0.000 2.701 266 T HA -0.034 4.317 4.350 0.001 0.000 0.303 266 T C 1.142 175.879 174.700 0.062 0.000 1.030 266 T CA -0.023 62.108 62.100 0.051 0.000 1.010 266 T CB 0.726 69.617 68.868 0.037 0.000 1.007 266 T HN 0.751 nan 8.240 nan 0.000 0.532 267 K N 0.226 120.656 120.400 0.050 0.000 2.148 267 K HA -0.062 4.259 4.320 0.001 0.000 0.204 267 K C 1.937 178.565 176.600 0.048 0.000 1.050 267 K CA 1.151 57.471 56.287 0.053 0.000 0.942 267 K CB 0.025 32.547 32.500 0.036 0.000 0.724 267 K HN 0.463 nan 8.250 nan 0.000 0.446 268 E N 0.739 120.960 120.200 0.034 0.000 2.216 268 E HA -0.119 4.232 4.350 0.001 0.000 0.192 268 E C 1.592 178.203 176.600 0.018 0.000 0.988 268 E CA 0.944 57.356 56.400 0.021 0.000 0.834 268 E CB 0.214 29.922 29.700 0.014 0.000 0.772 268 E HN 0.385 nan 8.360 nan 0.000 0.479 269 E N 0.340 120.558 120.200 0.030 0.000 2.107 269 E HA -0.050 4.300 4.350 0.001 0.000 0.191 269 E C 1.929 178.539 176.600 0.017 0.000 0.982 269 E CA 0.873 57.288 56.400 0.024 0.000 0.809 269 E CB 0.007 29.732 29.700 0.041 0.000 0.756 269 E HN 0.190 nan 8.360 nan 0.000 0.459 270 A N 0.903 123.766 122.820 0.072 0.000 1.877 270 A HA -0.191 4.130 4.320 0.001 0.000 0.216 270 A C 2.153 179.737 177.584 0.000 0.000 1.186 270 A CA 1.174 53.309 52.037 0.162 0.000 0.620 270 A CB -0.626 18.551 19.000 0.294 0.000 0.822 270 A HN 0.180 nan 8.150 nan 0.000 0.443 271 I N -0.749 119.825 120.570 0.006 0.000 2.226 271 I HA -0.268 3.902 4.170 0.001 0.000 0.245 271 I C 2.602 178.662 176.117 -0.096 0.000 1.100 271 I CA 1.625 62.898 61.300 -0.044 0.000 1.374 271 I CB -0.303 37.690 38.000 -0.011 0.000 1.057 271 I HN 0.318 nan 8.210 nan 0.000 0.413 272 K N 0.424 120.781 120.400 -0.071 0.000 2.026 272 K HA -0.170 4.150 4.320 0.001 0.000 0.208 272 K C 2.140 178.669 176.600 -0.118 0.000 1.048 272 K CA 2.034 58.279 56.287 -0.070 0.000 0.929 272 K CB -0.159 32.318 32.500 -0.039 0.000 0.713 272 K HN 0.282 nan 8.250 nan 0.000 0.439 273 T N 1.315 115.761 114.554 -0.181 0.000 2.788 273 T HA -0.072 4.279 4.350 0.001 0.000 0.268 273 T C 1.019 175.459 174.700 -0.433 0.000 1.044 273 T CA 0.967 62.900 62.100 -0.279 0.000 1.139 273 T CB -0.169 68.464 68.868 -0.390 0.000 0.867 273 T HN 0.349 nan 8.240 nan 0.000 0.454 277 L N 0.290 121.536 121.223 0.038 0.000 2.109 277 L HA 0.252 4.593 4.340 0.001 0.000 0.207 277 L C 2.420 179.295 176.870 0.009 0.000 1.086 277 L CA 1.634 56.527 54.840 0.087 0.000 0.760 277 L CB -0.274 41.898 42.059 0.188 0.000 0.910 277 L HN 0.527 nan 8.230 nan 0.000 0.437 278 W N 1.221 122.350 121.300 -0.284 0.000 2.452 278 W HA -0.178 4.483 4.660 0.002 0.000 0.313 278 W C 2.245 178.701 176.519 -0.105 0.000 1.176 278 W CA 1.095 58.188 57.345 -0.421 0.000 1.350 278 W CB -0.048 29.146 29.460 -0.443 0.000 1.148 278 W HN -0.015 nan 8.180 nan 0.000 0.498 279 K N 0.352 120.647 120.400 -0.174 0.000 2.032 279 K HA -0.215 4.106 4.320 0.001 0.000 0.209 279 K C 1.804 178.354 176.600 -0.083 0.000 1.048 279 K CA 2.268 58.398 56.287 -0.261 0.000 0.927 279 K CB -0.301 32.088 32.500 -0.186 0.000 0.712 279 K HN 0.253 nan 8.250 nan 0.000 0.441 280 E N -0.402 119.781 120.200 -0.029 0.000 2.435 280 E HA -0.009 4.342 4.350 0.001 0.000 0.195 280 E C 1.575 178.214 176.600 0.065 0.000 1.029 280 E CA 0.611 57.033 56.400 0.035 0.000 0.865 280 E CB 0.360 30.082 29.700 0.037 0.000 0.833 280 E HN 0.353 nan 8.360 nan 0.000 0.510 281 I N 0.065 120.659 120.570 0.041 0.000 3.664 281 I HA -0.021 4.149 4.170 0.001 0.000 0.251 281 I C 1.635 177.818 176.117 0.110 0.000 1.134 281 I CA -0.151 61.231 61.300 0.136 0.000 1.520 281 I CB -0.156 37.944 38.000 0.168 0.000 1.638 281 I HN -0.098 nan 8.210 nan 0.000 0.431 282 N N 0.726 119.375 118.700 -0.086 0.000 2.244 282 N HA -0.201 4.539 4.740 0.001 0.000 0.183 282 N C 1.539 176.677 175.510 -0.620 0.000 1.016 282 N CA 1.365 54.273 53.050 -0.237 0.000 0.866 282 N CB -0.204 38.222 38.487 -0.101 0.000 0.980 282 N HN 0.429 nan 8.380 nan 0.000 0.430 283 W N 2.317 122.929 121.300 -1.146 0.000 2.381 283 W HA 0.047 4.708 4.660 0.001 0.000 0.301 283 W C 2.025 178.256 176.519 -0.479 0.000 1.205 283 W CA 0.678 57.372 57.345 -1.086 0.000 1.285 283 W CB -0.448 28.369 29.460 -1.072 0.000 1.133 283 W HN -0.081 nan 8.180 nan 0.000 0.521 284 L N 0.688 121.773 121.223 -0.231 0.000 1.989 284 L HA -0.319 4.022 4.340 0.001 0.000 0.211 284 L C 2.376 179.024 176.870 -0.371 0.000 1.071 284 L CA 2.247 56.966 54.840 -0.202 0.000 0.749 284 L CB -1.520 40.652 42.059 0.189 0.000 0.890 284 L HN 0.100 nan 8.230 nan 0.000 0.431 285 N N 0.431 118.833 118.700 -0.498 0.000 2.094 285 N HA -0.227 4.513 4.740 0.001 0.000 0.191 285 N C 1.880 177.089 175.510 -0.501 0.000 1.023 285 N CA 1.241 53.767 53.050 -0.874 0.000 0.857 285 N CB -0.333 37.667 38.487 -0.811 0.000 1.013 285 N HN 0.235 nan 8.380 nan 0.000 0.426 286 L N 0.933 121.903 121.223 -0.423 0.000 1.944 286 L HA -0.250 4.090 4.340 0.001 0.000 0.218 286 L C 2.111 178.781 176.870 -0.333 0.000 1.075 286 L CA 1.791 56.444 54.840 -0.312 0.000 0.767 286 L CB -0.468 41.395 42.059 -0.327 0.000 0.890 286 L HN 0.267 nan 8.230 nan 0.000 0.434 287 K N -0.578 119.507 120.400 -0.525 0.000 2.032 287 K HA -0.245 4.076 4.320 0.001 0.000 0.209 287 K C 1.993 178.414 176.600 -0.298 0.000 1.048 287 K CA 1.826 57.834 56.287 -0.464 0.000 0.927 287 K CB -0.271 31.792 32.500 -0.728 0.000 0.712 287 K HN 0.547 nan 8.250 nan 0.000 0.441 288 Q N 0.193 119.815 119.800 -0.296 0.000 2.020 288 Q HA -0.054 4.286 4.340 0.001 0.000 0.198 288 Q C 1.592 177.511 176.000 -0.136 0.000 0.974 288 Q CA 1.260 56.955 55.803 -0.179 0.000 0.829 288 Q CB 0.076 28.729 28.738 -0.142 0.000 0.894 288 Q HN 0.417 nan 8.270 nan 0.000 0.433 289 N N -0.945 117.630 118.700 -0.209 0.000 2.227 289 N HA 0.153 4.894 4.740 0.001 0.000 0.196 289 N C 1.457 176.896 175.510 -0.119 0.000 1.142 289 N CA 0.346 53.298 53.050 -0.164 0.000 0.887 289 N CB 0.937 39.286 38.487 -0.230 0.000 1.022 289 N HN 0.187 nan 8.380 nan 0.000 0.500 290 I N 0.488 120.989 120.570 -0.115 0.000 2.726 290 I HA -0.058 4.113 4.170 0.001 0.000 0.243 290 I C 1.962 178.127 176.117 0.080 0.000 1.082 290 I CA 0.101 61.399 61.300 -0.004 0.000 1.447 290 I CB -0.012 37.980 38.000 -0.013 0.000 1.250 290 I HN -0.090 nan 8.210 nan 0.000 0.453 291 L N 1.850 123.084 121.223 0.018 0.000 1.997 291 L HA -0.179 4.162 4.340 0.001 0.000 0.216 291 L C -0.268 176.560 176.870 -0.070 0.000 1.074 291 L CA 2.692 57.525 54.840 -0.012 0.000 0.763 291 L CB -2.457 39.561 42.059 -0.069 0.000 0.890 291 L HN 0.081 nan 8.230 nan 0.000 0.434 292 P HA -0.152 nan 4.420 nan 0.000 0.217 292 P C 1.553 178.823 177.300 -0.050 0.000 1.148 292 P CA 2.080 65.149 63.100 -0.051 0.000 0.834 292 P CB -0.258 31.438 31.700 -0.007 0.000 0.783 293 T N -3.981 110.555 114.554 -0.030 0.000 3.067 293 T HA 0.010 4.361 4.350 0.001 0.000 0.261 293 T C 1.813 176.441 174.700 -0.121 0.000 1.110 293 T CA 0.188 62.273 62.100 -0.026 0.000 1.113 293 T CB -0.490 68.400 68.868 0.036 0.000 0.917 293 T HN 0.021 nan 8.240 nan 0.000 0.499 294 R N 1.619 121.917 120.500 -0.338 0.000 2.115 294 R HA -0.175 4.166 4.340 0.001 0.000 0.239 294 R C 1.597 177.618 176.300 -0.465 0.000 1.133 294 R CA 2.032 57.611 56.100 -0.869 0.000 0.935 294 R CB -0.419 29.306 30.300 -0.959 0.000 0.853 294 R HN 0.289 nan 8.270 nan 0.000 0.433 295 E N -0.145 119.906 120.200 -0.248 0.000 2.405 295 E HA -0.013 4.337 4.350 0.001 0.000 0.194 295 E C 0.730 177.398 176.600 0.113 0.000 1.149 295 E CA 0.351 56.732 56.400 -0.032 0.000 0.933 295 E CB 0.207 29.910 29.700 0.005 0.000 1.028 295 E HN 0.311 nan 8.360 nan 0.000 0.487 296 R N -0.884 119.631 120.500 0.026 0.000 2.419 296 R HA 0.348 4.689 4.340 0.001 0.000 0.235 296 R C 0.452 176.763 176.300 0.019 0.000 0.899 296 R CA 0.102 56.211 56.100 0.015 0.000 1.048 296 R CB 0.698 30.983 30.300 -0.024 0.000 1.182 296 R HN -0.001 nan 8.270 nan 0.000 0.544 297 A N 0.932 123.785 122.820 0.056 0.000 2.386 297 A HA 0.201 4.521 4.320 0.001 0.000 0.248 297 A C 1.083 178.676 177.584 0.016 0.000 1.082 297 A CA -0.201 51.852 52.037 0.028 0.000 0.789 297 A CB 0.598 19.640 19.000 0.069 0.000 1.025 297 A HN 0.178 nan 8.150 nan 0.000 0.490 298 S N 0.136 115.702 115.700 -0.224 0.000 2.402 298 S HA 0.049 4.520 4.470 0.001 0.000 0.229 298 S C 0.323 174.828 174.600 -0.158 0.000 1.021 298 S CA 1.101 59.057 58.200 -0.407 0.000 0.974 298 S CB -0.392 62.089 63.200 -1.199 0.000 0.800 298 S HN 0.638 nan 8.310 nan 0.000 0.484 299 L N 0.180 121.364 121.223 -0.065 0.000 2.445 299 L HA 0.604 4.944 4.340 0.001 0.000 0.262 299 L C -1.929 174.997 176.870 0.092 0.000 0.974 299 L CA -0.523 54.398 54.840 0.135 0.000 0.822 299 L CB 1.804 44.048 42.059 0.309 0.000 1.339 299 L HN 0.023 nan 8.230 nan 0.000 0.409 300 I N 5.013 125.590 120.570 0.012 0.000 2.466 300 I HA 0.437 4.608 4.170 0.001 0.000 0.289 300 I C -1.167 174.913 176.117 -0.062 0.000 1.026 300 I CA -0.499 60.787 61.300 -0.022 0.000 1.078 300 I CB 1.867 39.745 38.000 -0.202 0.000 1.249 300 I HN 0.383 nan 8.210 nan 0.000 0.429 301 L N 5.853 127.076 121.223 0.000 0.000 2.298 301 L HA 0.499 4.840 4.340 0.001 0.000 0.284 301 L C -0.361 176.515 176.870 0.011 0.000 1.013 301 L CA -0.393 54.411 54.840 -0.061 0.000 0.824 301 L CB 1.629 43.654 42.059 -0.057 0.000 1.221 301 L HN 0.518 nan 8.230 nan 0.000 0.418 302 T N 2.591 117.134 114.554 -0.018 0.000 2.749 302 T HA 0.408 4.759 4.350 0.001 0.000 0.287 302 T C -0.096 174.629 174.700 0.042 0.000 0.970 302 T CA -0.702 61.411 62.100 0.022 0.000 0.980 302 T CB 1.058 69.922 68.868 -0.007 0.000 0.924 302 T HN 0.395 nan 8.240 nan 0.000 0.456 303 K N 1.733 122.193 120.400 0.099 0.000 2.123 303 K HA 0.675 4.996 4.320 0.001 0.000 0.248 303 K C 0.405 177.097 176.600 0.153 0.000 0.969 303 K CA -0.812 55.566 56.287 0.153 0.000 0.882 303 K CB 1.223 33.881 32.500 0.264 0.000 1.080 303 K HN 0.632 nan 8.250 nan 0.000 0.441 304 S N 0.131 115.929 115.700 0.164 0.000 2.623 304 S HA 0.387 4.858 4.470 0.001 0.000 0.287 304 S C 1.212 175.956 174.600 0.240 0.000 1.123 304 S CA -0.484 57.796 58.200 0.134 0.000 1.016 304 S CB 0.703 63.959 63.200 0.093 0.000 1.233 304 S HN 0.625 nan 8.310 nan 0.000 0.512 305 A N 1.580 124.505 122.820 0.176 0.000 2.019 305 A HA -0.105 4.216 4.320 0.001 0.000 0.219 305 A C 1.678 179.456 177.584 0.324 0.000 1.164 305 A CA 1.397 53.583 52.037 0.247 0.000 0.644 305 A CB -1.162 17.920 19.000 0.137 0.000 0.805 305 A HN 0.840 nan 8.150 nan 0.000 0.449 306 N N -1.656 117.183 118.700 0.233 0.000 2.370 306 N HA -0.053 4.688 4.740 0.001 0.000 0.198 306 N C -0.248 175.411 175.510 0.249 0.000 1.156 306 N CA 0.504 53.683 53.050 0.215 0.000 0.839 306 N CB -0.400 38.161 38.487 0.124 0.000 0.989 306 N HN 0.650 nan 8.380 nan 0.000 0.468 307 H N -1.472 117.626 119.070 0.047 0.000 3.211 307 H HA -0.154 4.402 4.556 0.001 0.000 0.240 307 H C 0.190 175.513 175.328 -0.009 0.000 1.148 307 H CA 0.735 56.703 56.048 -0.133 0.000 1.160 307 H CB -1.493 28.031 29.762 -0.396 0.000 1.232 307 H HN 0.573 nan 8.280 nan 0.000 0.321 308 A N 0.943 123.847 122.820 0.140 0.000 2.312 308 A HA 0.559 4.880 4.320 0.001 0.000 0.328 308 A C 0.497 178.135 177.584 0.090 0.000 1.158 308 A CA -0.366 51.733 52.037 0.104 0.000 0.821 308 A CB 1.340 20.390 19.000 0.084 0.000 1.170 308 A HN 0.084 nan 8.150 nan 0.000 0.490 309 V N 2.878 122.825 119.914 0.056 0.000 2.405 309 V HA 0.121 4.242 4.120 0.001 0.000 0.264 309 V C 0.520 176.620 176.094 0.009 0.000 1.048 309 V CA 0.227 62.534 62.300 0.012 0.000 0.966 309 V CB 0.503 32.284 31.823 -0.070 0.000 1.015 309 V HN 0.970 nan 8.190 nan 0.000 0.477 310 E N 3.340 123.553 120.200 0.021 0.000 2.481 310 E HA 0.184 4.535 4.350 0.001 0.000 0.198 310 E C 0.454 177.067 176.600 0.021 0.000 1.027 310 E CA 0.165 56.583 56.400 0.030 0.000 0.900 310 E CB 0.921 30.644 29.700 0.039 0.000 0.993 310 E HN 0.822 nan 8.360 nan 0.000 0.482 311 E N 0.147 120.339 120.200 -0.013 0.000 2.354 311 E HA 0.337 4.688 4.350 0.001 0.000 0.283 311 E C -1.599 174.945 176.600 -0.093 0.000 0.938 311 E CA -0.397 55.993 56.400 -0.017 0.000 0.777 311 E CB 2.073 31.770 29.700 -0.006 0.000 1.222 311 E HN -0.227 nan 8.360 nan 0.000 0.423 312 V N 3.412 123.271 119.914 -0.092 0.000 2.656 312 V HA 0.594 4.715 4.120 0.001 0.000 0.307 312 V C -0.505 175.599 176.094 0.018 0.000 1.051 312 V CA -0.818 61.340 62.300 -0.237 0.000 0.893 312 V CB 1.901 33.244 31.823 -0.801 0.000 0.999 312 V HN 0.620 nan 8.190 nan 0.000 0.426 313 R N 2.768 123.253 120.500 -0.026 0.000 2.439 313 R HA 0.684 5.025 4.340 0.001 0.000 0.310 313 R C -1.437 175.019 176.300 0.260 0.000 0.955 313 R CA -0.497 55.660 56.100 0.094 0.000 0.853 313 R CB 1.647 31.840 30.300 -0.178 0.000 1.171 313 R HN 0.599 nan 8.270 nan 0.000 0.449 314 L N 3.276 124.789 121.223 0.484 0.000 2.313 314 L HA 0.508 4.849 4.340 0.001 0.000 0.283 314 L C -0.418 176.705 176.870 0.420 0.000 1.013 314 L CA -0.520 54.619 54.840 0.498 0.000 0.816 314 L CB 1.375 43.800 42.059 0.609 0.000 1.236 314 L HN 0.546 nan 8.230 nan 0.000 0.419 315 R N 5.200 125.824 120.500 0.206 0.000 2.351 315 R HA 0.235 4.576 4.340 0.001 0.000 0.318 315 R C -0.033 176.228 176.300 -0.064 0.000 1.055 315 R CA -0.344 55.568 56.100 -0.314 0.000 0.968 315 R CB 0.384 30.384 30.300 -0.500 0.000 0.974 315 R HN 0.710 nan 8.270 nan 0.000 0.439 316 K N 0.000 120.359 120.400 -0.068 0.000 2.780 316 K HA 0.000 4.321 4.320 0.001 0.000 0.191 316 K CA 0.000 56.303 56.287 0.026 0.000 0.838 316 K CB 0.000 32.509 32.500 0.016 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543