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 1s8c_1_D DATA FIRST_RESID 11 DATA SEQUENCE QDLSEALKEA TKEVHTQAEN AEFMRNFQKG QVTRDGFKLV MASLYHIYVA DATA SEQUENCE LEEEIERNKE SPVFAPVYFP EELHRKAALE QDLAFWYGPR WQEVIPYTPA DATA SEQUENCE MQRYVKRLHE VGRTEPELLV AHAYTRYLGD LSGGQVLKKI AQKALDLPSS DATA SEQUENCE GEGLAFFTFP NIASATKFKQ LYRSRMNSLE MTPAVRQRVI EEAKTAFLLN DATA SEQUENCE IQLFEELQEL LTH 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 11 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 11 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 12 D N 1.487 121.881 120.400 -0.011 0.000 3.146 12 D HA -0.146 4.494 4.640 -0.000 0.000 0.205 12 D C 1.213 177.501 176.300 -0.020 0.000 1.060 12 D CA 0.439 54.427 54.000 -0.019 0.000 0.765 12 D CB 0.569 41.359 40.800 -0.017 0.000 1.160 12 D HN 0.451 nan 8.370 nan 0.000 0.523 13 L N 2.707 123.908 121.223 -0.036 0.000 2.362 13 L HA -0.132 4.208 4.340 -0.000 0.000 0.219 13 L C 1.834 178.676 176.870 -0.046 0.000 1.134 13 L CA 1.395 56.212 54.840 -0.038 0.000 0.807 13 L CB -0.226 41.797 42.059 -0.060 0.000 0.927 13 L HN 0.297 nan 8.230 nan 0.000 0.447 14 S N -0.163 115.505 115.700 -0.054 0.000 2.338 14 S HA -0.103 4.366 4.470 -0.000 0.000 0.218 14 S C 1.600 176.227 174.600 0.044 0.000 1.032 14 S CA 1.208 59.391 58.200 -0.028 0.000 0.999 14 S CB -0.382 62.810 63.200 -0.014 0.000 0.905 14 S HN 0.495 nan 8.310 nan 0.000 0.439 15 E N 2.071 122.287 120.200 0.026 0.000 2.333 15 E HA 0.015 4.365 4.350 -0.000 0.000 0.198 15 E C 1.876 178.493 176.600 0.028 0.000 1.007 15 E CA 0.807 57.224 56.400 0.029 0.000 0.845 15 E CB -0.575 29.134 29.700 0.015 0.000 0.766 15 E HN 0.553 nan 8.360 nan 0.000 0.507 16 A N 0.416 123.253 122.820 0.028 0.000 2.119 16 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 16 A C 1.962 179.580 177.584 0.055 0.000 1.152 16 A CA 0.565 52.620 52.037 0.030 0.000 0.708 16 A CB -0.091 18.922 19.000 0.022 0.000 0.805 16 A HN 0.210 nan 8.150 nan 0.000 0.460 17 L N -1.991 119.289 121.223 0.095 0.000 2.858 17 L HA 0.242 4.582 4.340 -0.000 0.000 0.251 17 L C 1.865 178.816 176.870 0.135 0.000 1.149 17 L CA 0.184 55.123 54.840 0.166 0.000 0.955 17 L CB 0.237 42.492 42.059 0.328 0.000 1.289 17 L HN 0.289 nan 8.230 nan 0.000 0.542 18 K N 0.872 121.321 120.400 0.082 0.000 2.365 18 K HA 0.069 4.388 4.320 -0.000 0.000 0.195 18 K C 0.165 176.751 176.600 -0.024 0.000 1.079 18 K CA 0.370 56.673 56.287 0.027 0.000 0.979 18 K CB 0.936 33.470 32.500 0.057 0.000 0.929 18 K HN -0.035 nan 8.250 nan 0.000 0.523 19 E N -0.026 120.168 120.200 -0.011 0.000 2.376 19 E HA 0.371 4.721 4.350 -0.000 0.000 0.236 19 E C -0.696 175.886 176.600 -0.029 0.000 0.962 19 E CA -0.045 56.342 56.400 -0.022 0.000 0.768 19 E CB 1.146 30.842 29.700 -0.006 0.000 1.236 19 E HN 0.282 nan 8.360 nan 0.000 0.431 20 A N 2.058 124.841 122.820 -0.061 0.000 2.836 20 A HA -0.108 4.212 4.320 -0.000 0.000 0.206 20 A C 1.232 178.737 177.584 -0.131 0.000 2.193 20 A CA 0.343 52.342 52.037 -0.064 0.000 1.435 20 A CB -0.655 18.326 19.000 -0.032 0.000 0.911 20 A HN 0.484 nan 8.150 nan 0.000 0.430 21 T N -0.062 114.358 114.554 -0.224 0.000 3.206 21 T HA 0.279 4.628 4.350 -0.000 0.000 0.253 21 T C 1.126 175.555 174.700 -0.452 0.000 1.042 21 T CA 0.844 62.637 62.100 -0.512 0.000 0.931 21 T CB -0.108 68.224 68.868 -0.893 0.000 1.029 21 T HN 0.520 nan 8.240 nan 0.000 0.564 22 K N 2.081 122.355 120.400 -0.211 0.000 2.103 22 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 22 K C 2.251 178.826 176.600 -0.041 0.000 1.052 22 K CA 1.269 57.496 56.287 -0.100 0.000 0.945 22 K CB -0.170 32.299 32.500 -0.052 0.000 0.722 22 K HN 0.559 nan 8.250 nan 0.000 0.443 23 E N 1.826 121.990 120.200 -0.061 0.000 2.166 23 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 23 E C 1.864 178.455 176.600 -0.015 0.000 0.967 23 E CA 1.203 57.589 56.400 -0.022 0.000 0.840 23 E CB -0.195 29.494 29.700 -0.018 0.000 0.795 23 E HN 0.199 nan 8.360 nan 0.000 0.470 24 V N -0.514 119.360 119.914 -0.067 0.000 3.383 24 V HA -0.090 4.030 4.120 -0.000 0.000 0.272 24 V C 2.006 178.139 176.094 0.065 0.000 1.181 24 V CA 1.856 64.145 62.300 -0.017 0.000 1.171 24 V CB -1.171 30.618 31.823 -0.057 0.000 0.800 24 V HN 0.224 nan 8.190 nan 0.000 0.515 25 H N 1.456 120.453 119.070 -0.122 0.000 2.393 25 H HA 0.114 4.670 4.556 -0.000 0.000 0.307 25 H C 2.199 177.580 175.328 0.088 0.000 1.038 25 H CA 1.972 58.040 56.048 0.033 0.000 1.351 25 H CB -0.196 29.506 29.762 -0.101 0.000 1.464 25 H HN 0.367 nan 8.280 nan 0.000 0.575 26 T N 0.560 115.116 114.554 0.004 0.000 2.881 26 T HA -0.174 4.176 4.350 -0.000 0.000 0.270 26 T C 1.833 176.518 174.700 -0.025 0.000 1.068 26 T CA 1.484 63.554 62.100 -0.050 0.000 1.131 26 T CB -0.086 68.782 68.868 0.000 0.000 0.871 26 T HN 0.439 nan 8.240 nan 0.000 0.479 27 Q N 0.759 120.572 119.800 0.022 0.000 2.083 27 Q HA 0.024 4.364 4.340 -0.000 0.000 0.198 27 Q C 2.464 178.514 176.000 0.083 0.000 0.969 27 Q CA 1.169 57.002 55.803 0.050 0.000 0.838 27 Q CB -0.257 28.519 28.738 0.065 0.000 0.900 27 Q HN 0.544 nan 8.270 nan 0.000 0.436 28 A N 0.274 123.171 122.820 0.128 0.000 2.014 28 A HA -0.145 4.174 4.320 -0.000 0.000 0.218 28 A C 1.771 179.404 177.584 0.081 0.000 1.163 28 A CA 1.466 53.638 52.037 0.224 0.000 0.652 28 A CB -0.308 18.912 19.000 0.366 0.000 0.808 28 A HN 0.407 nan 8.150 nan 0.000 0.449 29 E N 0.502 120.673 120.200 -0.049 0.000 2.216 29 E HA -0.009 4.341 4.350 -0.000 0.000 0.192 29 E C 1.152 177.702 176.600 -0.083 0.000 0.988 29 E CA 0.727 57.057 56.400 -0.117 0.000 0.834 29 E CB -0.096 29.491 29.700 -0.188 0.000 0.772 29 E HN 0.548 nan 8.360 nan 0.000 0.479 30 N N 0.190 118.867 118.700 -0.039 0.000 2.276 30 N HA 0.142 4.882 4.740 -0.000 0.000 0.212 30 N C -0.828 174.684 175.510 0.003 0.000 1.127 30 N CA 0.217 53.255 53.050 -0.020 0.000 0.834 30 N CB 0.722 39.207 38.487 -0.004 0.000 1.014 30 N HN 0.013 nan 8.380 nan 0.000 0.491 31 A N 1.347 124.166 122.820 -0.001 0.000 2.395 31 A HA 0.044 4.364 4.320 -0.000 0.000 0.286 31 A C 0.499 178.101 177.584 0.031 0.000 1.193 31 A CA -0.266 51.804 52.037 0.055 0.000 0.852 31 A CB -0.123 18.964 19.000 0.144 0.000 1.118 31 A HN 0.303 nan 8.150 nan 0.000 0.524 32 E N 2.219 122.469 120.200 0.082 0.000 2.603 32 E HA 0.179 4.529 4.350 -0.000 0.000 0.242 32 E C 0.025 176.755 176.600 0.217 0.000 1.083 32 E CA 0.769 57.228 56.400 0.098 0.000 0.950 32 E CB -0.176 29.580 29.700 0.095 0.000 0.952 32 E HN 0.785 nan 8.360 nan 0.000 0.498 33 F N 3.457 123.383 119.950 -0.041 0.000 1.709 33 F HA -0.215 4.312 4.527 -0.000 0.000 0.317 33 F C 0.540 176.294 175.800 -0.077 0.000 1.248 33 F CA 0.628 58.614 58.000 -0.024 0.000 1.268 33 F CB -1.063 37.964 39.000 0.045 0.000 2.057 33 F HN 0.495 nan 8.300 nan 0.000 0.118 34 M N 2.742 122.195 119.600 -0.244 0.000 2.098 34 M HA 0.071 4.551 4.480 -0.000 0.000 0.262 34 M C 2.361 178.547 176.300 -0.190 0.000 1.072 34 M CA 2.645 57.732 55.300 -0.355 0.000 1.133 34 M CB -0.811 31.363 32.600 -0.709 0.000 1.344 34 M HN 0.320 nan 8.290 nan 0.000 0.414 35 R N -0.521 119.888 120.500 -0.152 0.000 2.170 35 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 35 R C 1.304 177.563 176.300 -0.068 0.000 1.145 35 R CA 1.973 58.018 56.100 -0.092 0.000 0.984 35 R CB -1.242 29.022 30.300 -0.061 0.000 0.869 35 R HN 0.421 nan 8.270 nan 0.000 0.455 36 N N 0.730 119.382 118.700 -0.081 0.000 2.173 36 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 36 N C 1.477 176.971 175.510 -0.026 0.000 1.025 36 N CA 1.285 54.293 53.050 -0.069 0.000 0.852 36 N CB -0.486 37.938 38.487 -0.104 0.000 0.998 36 N HN 0.202 nan 8.380 nan 0.000 0.427 37 F N 1.189 120.970 119.950 -0.283 0.000 2.095 37 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 37 F C 2.220 177.928 175.800 -0.154 0.000 1.104 37 F CA 0.892 58.745 58.000 -0.245 0.000 1.232 37 F CB 0.179 39.002 39.000 -0.296 0.000 0.987 37 F HN 0.034 nan 8.300 nan 0.000 0.475 38 Q N 0.807 120.593 119.800 -0.024 0.000 2.226 38 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 38 Q C 1.352 177.322 176.000 -0.051 0.000 0.975 38 Q CA 1.404 57.136 55.803 -0.120 0.000 0.866 38 Q CB -0.069 28.595 28.738 -0.124 0.000 0.915 38 Q HN 0.319 nan 8.270 nan 0.000 0.440 39 K N -1.625 118.766 120.400 -0.016 0.000 2.437 39 K HA 0.227 4.547 4.320 -0.000 0.000 0.198 39 K C 0.539 177.139 176.600 0.001 0.000 1.024 39 K CA 0.471 56.749 56.287 -0.015 0.000 1.148 39 K CB 0.525 33.012 32.500 -0.020 0.000 0.860 39 K HN 0.301 nan 8.250 nan 0.000 0.515 40 G N 1.900 110.722 108.800 0.037 0.000 2.176 40 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.253 40 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.253 40 G C 0.066 174.968 174.900 0.004 0.000 0.979 40 G CA 0.049 45.171 45.100 0.035 0.000 0.641 40 G HN 0.452 nan 8.290 nan 0.000 0.530 41 Q N 0.333 120.126 119.800 -0.010 0.000 2.678 41 Q HA 0.572 4.912 4.340 -0.000 0.000 0.222 41 Q C -0.737 175.173 176.000 -0.149 0.000 1.281 41 Q CA -0.231 55.535 55.803 -0.063 0.000 0.994 41 Q CB 0.610 29.316 28.738 -0.055 0.000 1.452 41 Q HN 0.553 nan 8.270 nan 0.000 0.570 42 V N 2.844 122.642 119.914 -0.192 0.000 2.851 42 V HA 0.589 4.709 4.120 -0.000 0.000 0.307 42 V C -0.586 175.371 176.094 -0.229 0.000 1.129 42 V CA -0.196 61.893 62.300 -0.352 0.000 0.932 42 V CB 2.506 33.872 31.823 -0.762 0.000 1.024 42 V HN 0.785 nan 8.190 nan 0.000 0.426 43 T N 3.565 118.016 114.554 -0.170 0.000 2.938 43 T HA 0.564 4.914 4.350 -0.000 0.000 0.285 43 T C 0.980 175.631 174.700 -0.081 0.000 1.028 43 T CA -0.760 61.284 62.100 -0.094 0.000 1.005 43 T CB 1.648 70.492 68.868 -0.040 0.000 1.157 43 T HN 0.562 nan 8.240 nan 0.000 0.550 44 R N 0.640 121.115 120.500 -0.043 0.000 2.083 44 R HA -0.090 4.250 4.340 -0.000 0.000 0.237 44 R C 1.865 178.132 176.300 -0.054 0.000 1.137 44 R CA 1.964 58.043 56.100 -0.036 0.000 0.951 44 R CB -1.221 29.108 30.300 0.048 0.000 0.851 44 R HN 0.827 nan 8.270 nan 0.000 0.434 45 D N -0.642 119.751 120.400 -0.011 0.000 2.178 45 D HA -0.071 4.569 4.640 -0.000 0.000 0.201 45 D C 1.826 178.144 176.300 0.031 0.000 0.980 45 D CA 1.397 55.403 54.000 0.010 0.000 0.842 45 D CB -0.215 40.609 40.800 0.041 0.000 0.948 45 D HN 0.357 nan 8.370 nan 0.000 0.472 46 G N -0.495 108.327 108.800 0.037 0.000 2.404 46 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.214 46 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.214 46 G C 1.426 176.377 174.900 0.084 0.000 1.189 46 G CA 0.274 45.440 45.100 0.110 0.000 0.789 46 G HN 0.295 nan 8.290 nan 0.000 0.533 47 F N 1.653 121.463 119.950 -0.233 0.000 2.161 47 F HA 0.007 4.534 4.527 -0.000 0.000 0.300 47 F C 2.621 178.240 175.800 -0.301 0.000 1.089 47 F CA 1.583 59.392 58.000 -0.320 0.000 1.282 47 F CB -0.064 38.643 39.000 -0.489 0.000 1.010 47 F HN 0.030 nan 8.300 nan 0.000 0.485 48 K N 0.067 120.288 120.400 -0.298 0.000 2.009 48 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 48 K C 2.172 178.751 176.600 -0.035 0.000 1.049 48 K CA 1.860 57.979 56.287 -0.280 0.000 0.929 48 K CB -0.573 31.811 32.500 -0.195 0.000 0.714 48 K HN 0.315 nan 8.250 nan 0.000 0.440 49 L N 0.879 122.124 121.223 0.037 0.000 2.079 49 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 49 L C 2.283 179.163 176.870 0.017 0.000 1.081 49 L CA 0.941 55.821 54.840 0.067 0.000 0.752 49 L CB -0.420 41.678 42.059 0.064 0.000 0.896 49 L HN 0.054 nan 8.230 nan 0.000 0.433 50 V N -2.208 117.715 119.914 0.015 0.000 2.379 50 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 50 V C 2.522 178.536 176.094 -0.134 0.000 1.044 50 V CA 1.228 63.550 62.300 0.037 0.000 1.036 50 V CB -0.613 31.348 31.823 0.229 0.000 0.664 50 V HN 0.324 nan 8.190 nan 0.000 0.453 51 M N 0.716 120.124 119.600 -0.320 0.000 2.108 51 M HA -0.112 4.368 4.480 -0.000 0.000 0.261 51 M C 2.438 178.623 176.300 -0.192 0.000 1.066 51 M CA 2.273 57.343 55.300 -0.382 0.000 1.107 51 M CB -1.438 30.846 32.600 -0.527 0.000 1.356 51 M HN 0.469 nan 8.290 nan 0.000 0.406 52 A N -0.319 122.453 122.820 -0.079 0.000 1.930 52 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 52 A C 2.473 180.036 177.584 -0.034 0.000 1.175 52 A CA 2.021 54.020 52.037 -0.062 0.000 0.627 52 A CB -0.733 18.256 19.000 -0.018 0.000 0.815 52 A HN 0.490 nan 8.150 nan 0.000 0.443 53 S N 0.137 115.841 115.700 0.006 0.000 2.356 53 S HA -0.130 4.340 4.470 -0.000 0.000 0.223 53 S C 1.839 176.392 174.600 -0.077 0.000 1.032 53 S CA 1.559 59.777 58.200 0.030 0.000 1.005 53 S CB -0.526 62.657 63.200 -0.029 0.000 0.867 53 S HN 0.508 nan 8.310 nan 0.000 0.449 54 L N -0.001 121.127 121.223 -0.157 0.000 2.046 54 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 54 L C 2.388 179.193 176.870 -0.107 0.000 1.077 54 L CA 1.660 56.373 54.840 -0.212 0.000 0.747 54 L CB -0.678 41.110 42.059 -0.451 0.000 0.896 54 L HN 0.333 nan 8.230 nan 0.000 0.432 55 Y N 0.652 120.816 120.300 -0.227 0.000 2.081 55 Y HA -0.359 4.191 4.550 -0.000 0.000 0.280 55 Y C 2.590 178.404 175.900 -0.143 0.000 1.163 55 Y CA 2.097 60.081 58.100 -0.192 0.000 1.135 55 Y CB -0.558 37.731 38.460 -0.285 0.000 0.970 55 Y HN 0.221 nan 8.280 nan 0.000 0.498 56 H N -0.673 118.296 119.070 -0.169 0.000 2.357 56 H HA -0.113 4.442 4.556 -0.000 0.000 0.301 56 H C 2.281 177.420 175.328 -0.316 0.000 1.082 56 H CA 1.772 57.666 56.048 -0.258 0.000 1.342 56 H CB -0.150 29.607 29.762 -0.009 0.000 1.389 56 H HN 0.349 nan 8.280 nan 0.000 0.511 57 I N -0.272 120.140 120.570 -0.264 0.000 2.179 57 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 57 I C 1.621 177.457 176.117 -0.469 0.000 1.088 57 I CA 1.270 62.243 61.300 -0.544 0.000 1.357 57 I CB -0.271 37.206 38.000 -0.871 0.000 1.051 57 I HN 0.246 nan 8.210 nan 0.000 0.409 58 Y N 0.291 120.411 120.300 -0.300 0.000 2.293 58 Y HA -0.154 4.396 4.550 -0.000 0.000 0.291 58 Y C 2.482 178.268 175.900 -0.189 0.000 1.137 58 Y CA 0.950 58.927 58.100 -0.205 0.000 1.202 58 Y CB -0.638 37.749 38.460 -0.121 0.000 0.990 58 Y HN -0.089 nan 8.280 nan 0.000 0.537 59 V N -0.494 119.319 119.914 -0.168 0.000 2.295 59 V HA -0.344 3.776 4.120 -0.000 0.000 0.246 59 V C 2.465 178.503 176.094 -0.093 0.000 1.049 59 V CA 1.912 64.105 62.300 -0.179 0.000 1.024 59 V CB -1.252 30.347 31.823 -0.373 0.000 0.648 59 V HN 0.441 nan 8.190 nan 0.000 0.447 60 A N -0.837 121.881 122.820 -0.170 0.000 1.930 60 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 60 A C 2.264 179.698 177.584 -0.249 0.000 1.175 60 A CA 1.622 53.493 52.037 -0.277 0.000 0.627 60 A CB -0.483 18.169 19.000 -0.580 0.000 0.815 60 A HN 0.461 nan 8.150 nan 0.000 0.443 61 L N -0.271 120.827 121.223 -0.209 0.000 2.017 61 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 61 L C 2.380 179.254 176.870 0.006 0.000 1.073 61 L CA 2.134 56.891 54.840 -0.139 0.000 0.745 61 L CB -0.461 41.491 42.059 -0.179 0.000 0.894 61 L HN 0.526 nan 8.230 nan 0.000 0.432 62 E N -0.608 119.652 120.200 0.100 0.000 2.208 62 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 62 E C 1.833 178.507 176.600 0.123 0.000 0.988 62 E CA 0.823 57.341 56.400 0.197 0.000 0.828 62 E CB 0.058 29.922 29.700 0.272 0.000 0.763 62 E HN 0.558 nan 8.360 nan 0.000 0.478 63 E N 1.168 121.411 120.200 0.072 0.000 2.072 63 E HA -0.198 4.151 4.350 -0.000 0.000 0.191 63 E C 1.762 178.387 176.600 0.042 0.000 0.985 63 E CA 0.820 57.264 56.400 0.072 0.000 0.801 63 E CB 0.252 30.017 29.700 0.108 0.000 0.750 63 E HN 0.066 nan 8.360 nan 0.000 0.452 64 E N 0.662 120.867 120.200 0.008 0.000 2.106 64 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 64 E C 2.208 178.731 176.600 -0.128 0.000 0.984 64 E CA 0.655 57.028 56.400 -0.046 0.000 0.806 64 E CB -0.174 29.474 29.700 -0.086 0.000 0.750 64 E HN 0.454 nan 8.360 nan 0.000 0.458 65 I N 1.310 121.806 120.570 -0.125 0.000 2.226 65 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 65 I C 2.151 178.207 176.117 -0.101 0.000 1.100 65 I CA 1.029 62.210 61.300 -0.198 0.000 1.374 65 I CB -0.144 37.916 38.000 0.101 0.000 1.057 65 I HN -0.003 nan 8.210 nan 0.000 0.413 66 E N 0.479 120.678 120.200 -0.001 0.000 2.204 66 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 66 E C 2.106 178.669 176.600 -0.063 0.000 0.989 66 E CA 0.718 57.111 56.400 -0.012 0.000 0.824 66 E CB -0.269 29.465 29.700 0.056 0.000 0.756 66 E HN 0.470 nan 8.360 nan 0.000 0.477 67 R N 0.918 121.382 120.500 -0.060 0.000 2.090 67 R HA -0.051 4.289 4.340 -0.000 0.000 0.228 67 R C 0.495 176.748 176.300 -0.079 0.000 1.110 67 R CA 1.411 57.477 56.100 -0.057 0.000 0.973 67 R CB 0.066 30.342 30.300 -0.040 0.000 0.869 67 R HN 0.031 nan 8.270 nan 0.000 0.440 68 N N 0.503 119.132 118.700 -0.120 0.000 2.234 68 N HA 0.014 4.754 4.740 -0.000 0.000 0.227 68 N C 0.469 175.930 175.510 -0.081 0.000 1.151 68 N CA -0.105 52.886 53.050 -0.098 0.000 0.865 68 N CB 0.872 39.293 38.487 -0.110 0.000 1.066 68 N HN 0.328 nan 8.380 nan 0.000 0.515 69 K N 0.831 121.123 120.400 -0.180 0.000 2.209 69 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 69 K C 0.973 177.452 176.600 -0.202 0.000 1.048 69 K CA 1.258 57.344 56.287 -0.335 0.000 0.940 69 K CB 0.049 32.025 32.500 -0.873 0.000 0.729 69 K HN 0.251 nan 8.250 nan 0.000 0.451 70 E N 1.433 121.563 120.200 -0.117 0.000 2.400 70 E HA -0.015 4.335 4.350 -0.000 0.000 0.195 70 E C -0.009 176.577 176.600 -0.024 0.000 1.012 70 E CA 0.210 56.573 56.400 -0.062 0.000 0.875 70 E CB 0.475 30.147 29.700 -0.047 0.000 0.859 70 E HN 0.409 nan 8.360 nan 0.000 0.498 71 S N 1.273 116.969 115.700 -0.006 0.000 2.528 71 S HA 0.119 4.589 4.470 -0.000 0.000 0.277 71 S C -2.068 172.552 174.600 0.033 0.000 1.297 71 S CA -1.327 56.882 58.200 0.014 0.000 1.052 71 S CB 1.288 64.500 63.200 0.020 0.000 0.917 71 S HN -0.213 nan 8.310 nan 0.000 0.492 72 P HA -0.126 nan 4.420 nan 0.000 0.223 72 P C 1.327 178.643 177.300 0.028 0.000 1.140 72 P CA 0.939 64.046 63.100 0.011 0.000 0.783 72 P CB -0.279 31.423 31.700 0.003 0.000 0.759 73 V N -6.631 113.321 119.914 0.064 0.000 3.461 73 V HA 0.063 4.183 4.120 -0.000 0.000 0.267 73 V C 1.433 177.641 176.094 0.190 0.000 1.186 73 V CA 1.260 63.619 62.300 0.098 0.000 1.154 73 V CB -1.049 30.834 31.823 0.100 0.000 0.802 73 V HN 0.025 nan 8.190 nan 0.000 0.474 74 F N -0.063 119.882 119.950 -0.008 0.000 2.839 74 F HA 0.628 5.155 4.527 -0.000 0.000 0.355 74 F C 2.200 177.994 175.800 -0.010 0.000 0.904 74 F CA 0.235 58.241 58.000 0.010 0.000 1.098 74 F CB 0.082 39.097 39.000 0.026 0.000 0.982 74 F HN 0.062 nan 8.300 nan 0.000 0.600 75 A N 1.607 124.437 122.820 0.017 0.000 1.954 75 A HA -0.232 4.088 4.320 -0.000 0.000 0.222 75 A C -0.438 177.043 177.584 -0.172 0.000 1.199 75 A CA 2.622 54.628 52.037 -0.052 0.000 0.657 75 A CB -2.148 16.831 19.000 -0.035 0.000 0.823 75 A HN 0.372 nan 8.150 nan 0.000 0.463 76 P HA -0.074 nan 4.420 nan 0.000 0.220 76 P C 0.985 178.029 177.300 -0.427 0.000 1.148 76 P CA 1.653 64.589 63.100 -0.274 0.000 0.803 76 P CB -0.106 31.471 31.700 -0.206 0.000 0.782 77 V N -5.996 113.572 119.914 -0.576 0.000 3.177 77 V HA 0.237 4.356 4.120 -0.000 0.000 0.342 77 V C 0.001 175.831 176.094 -0.441 0.000 1.379 77 V CA -0.749 61.177 62.300 -0.624 0.000 1.191 77 V CB -1.539 29.827 31.823 -0.762 0.000 1.167 77 V HN -0.070 nan 8.190 nan 0.000 0.471 78 Y N 1.963 121.885 120.300 -0.631 0.000 2.504 78 Y HA 0.646 5.196 4.550 -0.000 0.000 0.351 78 Y C -0.707 174.922 175.900 -0.452 0.000 0.988 78 Y CA -2.041 55.896 58.100 -0.271 0.000 1.239 78 Y CB 0.582 38.978 38.460 -0.108 0.000 1.128 78 Y HN 0.290 nan 8.280 nan 0.000 0.525 79 F N 8.737 128.614 119.950 -0.122 0.000 2.646 79 F HA 0.315 4.842 4.527 -0.000 0.000 0.336 79 F C -1.702 173.978 175.800 -0.201 0.000 1.437 79 F CA -1.902 56.027 58.000 -0.119 0.000 1.142 79 F CB 0.786 39.918 39.000 0.220 0.000 1.530 79 F HN 0.369 nan 8.300 nan 0.000 0.591 80 P HA -0.203 nan 4.420 nan 0.000 0.214 80 P C 1.242 178.560 177.300 0.030 0.000 1.163 80 P CA 1.753 64.754 63.100 -0.165 0.000 0.883 80 P CB 0.540 32.038 31.700 -0.336 0.000 0.788 81 E N 0.464 120.662 120.200 -0.002 0.000 2.051 81 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 81 E C 2.014 178.712 176.600 0.164 0.000 0.991 81 E CA 1.335 57.794 56.400 0.098 0.000 0.799 81 E CB -0.605 29.120 29.700 0.041 0.000 0.748 81 E HN 0.445 nan 8.360 nan 0.000 0.449 82 E N 0.164 120.402 120.200 0.064 0.000 2.152 82 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 82 E C 2.052 178.578 176.600 -0.124 0.000 0.983 82 E CA 0.583 56.918 56.400 -0.108 0.000 0.818 82 E CB 0.071 29.574 29.700 -0.328 0.000 0.758 82 E HN 0.171 nan 8.360 nan 0.000 0.467 83 L N 0.361 121.551 121.223 -0.055 0.000 2.537 83 L HA 0.103 4.443 4.340 -0.000 0.000 0.224 83 L C 0.766 177.667 176.870 0.053 0.000 1.065 83 L CA -0.309 54.477 54.840 -0.090 0.000 0.860 83 L CB -0.259 41.436 42.059 -0.607 0.000 1.086 83 L HN 0.300 nan 8.230 nan 0.000 0.482 84 H N 1.210 120.292 119.070 0.020 0.000 3.140 84 H HA -0.027 4.529 4.556 -0.000 0.000 0.316 84 H C 0.061 175.365 175.328 -0.039 0.000 0.986 84 H CA 0.256 56.360 56.048 0.094 0.000 1.397 84 H CB 0.614 30.424 29.762 0.080 0.000 1.377 84 H HN 0.102 nan 8.280 nan 0.000 0.585 85 R N 3.305 123.721 120.500 -0.139 0.000 2.419 85 R HA 0.046 4.386 4.340 -0.000 0.000 0.235 85 R C 2.098 178.282 176.300 -0.194 0.000 0.899 85 R CA 0.185 56.049 56.100 -0.395 0.000 1.048 85 R CB -0.244 29.586 30.300 -0.782 0.000 1.182 85 R HN 0.702 nan 8.270 nan 0.000 0.544 86 K N 1.438 121.829 120.400 -0.015 0.000 2.044 86 K HA -0.119 4.201 4.320 -0.000 0.000 0.210 86 K C 1.772 178.429 176.600 0.094 0.000 1.049 86 K CA 1.850 58.181 56.287 0.073 0.000 0.927 86 K CB -0.008 32.570 32.500 0.131 0.000 0.713 86 K HN 0.087 nan 8.250 nan 0.000 0.443 87 A N 0.898 123.778 122.820 0.100 0.000 1.902 87 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 87 A C 2.340 179.915 177.584 -0.015 0.000 1.181 87 A CA 1.845 53.929 52.037 0.079 0.000 0.623 87 A CB -0.814 18.270 19.000 0.139 0.000 0.818 87 A HN 0.516 nan 8.150 nan 0.000 0.443 88 A N -0.366 122.398 122.820 -0.092 0.000 1.933 88 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 88 A C 2.158 179.706 177.584 -0.059 0.000 1.175 88 A CA 1.520 53.490 52.037 -0.112 0.000 0.628 88 A CB -0.566 18.306 19.000 -0.213 0.000 0.814 88 A HN 0.471 nan 8.150 nan 0.000 0.444 89 L N -0.903 120.297 121.223 -0.037 0.000 2.093 89 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 89 L C 2.554 179.320 176.870 -0.173 0.000 1.085 89 L CA 1.404 56.213 54.840 -0.052 0.000 0.755 89 L CB -0.480 41.587 42.059 0.013 0.000 0.904 89 L HN 0.456 nan 8.230 nan 0.000 0.435 90 E N -0.504 119.598 120.200 -0.163 0.000 2.077 90 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 90 E C 2.290 178.597 176.600 -0.489 0.000 0.989 90 E CA 0.946 57.071 56.400 -0.459 0.000 0.800 90 E CB 0.002 29.658 29.700 -0.074 0.000 0.746 90 E HN 0.445 nan 8.360 nan 0.000 0.452 91 Q N 0.739 120.409 119.800 -0.217 0.000 2.050 91 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 91 Q C 1.754 177.676 176.000 -0.130 0.000 0.980 91 Q CA 1.207 56.922 55.803 -0.148 0.000 0.840 91 Q CB -0.229 28.462 28.738 -0.078 0.000 0.898 91 Q HN 0.321 nan 8.270 nan 0.000 0.424 92 D N 0.381 120.736 120.400 -0.074 0.000 2.097 92 D HA -0.109 4.531 4.640 -0.000 0.000 0.195 92 D C 2.080 178.478 176.300 0.163 0.000 0.989 92 D CA 0.695 54.761 54.000 0.111 0.000 0.827 92 D CB -0.118 40.812 40.800 0.216 0.000 0.966 92 D HN 0.090 nan 8.370 nan 0.000 0.456 93 L N 1.093 122.240 121.223 -0.127 0.000 2.083 93 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 93 L C 2.430 179.156 176.870 -0.239 0.000 1.083 93 L CA 1.210 55.959 54.840 -0.151 0.000 0.752 93 L CB -1.022 40.680 42.059 -0.596 0.000 0.899 93 L HN -0.048 nan 8.230 nan 0.000 0.433 94 A N -1.169 121.290 122.820 -0.601 0.000 1.978 94 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 94 A C 2.263 179.824 177.584 -0.038 0.000 1.170 94 A CA 1.754 53.599 52.037 -0.319 0.000 0.636 94 A CB -0.871 17.988 19.000 -0.236 0.000 0.810 94 A HN 0.413 nan 8.150 nan 0.000 0.448 95 F N -1.106 118.737 119.950 -0.180 0.000 2.098 95 F HA -0.059 4.468 4.527 -0.000 0.000 0.294 95 F C 1.921 177.569 175.800 -0.254 0.000 1.107 95 F CA 1.416 59.266 58.000 -0.251 0.000 1.234 95 F CB -0.552 38.201 39.000 -0.411 0.000 1.002 95 F HN 0.343 nan 8.300 nan 0.000 0.472 96 W N -1.462 119.725 121.300 -0.189 0.000 2.436 96 W HA -0.123 4.537 4.660 -0.000 0.000 0.284 96 W C 1.499 177.741 176.519 -0.462 0.000 1.225 96 W CA 0.964 58.078 57.345 -0.383 0.000 1.271 96 W CB -0.521 28.804 29.460 -0.226 0.000 1.114 96 W HN 0.027 nan 8.180 nan 0.000 0.559 97 Y N -0.261 120.110 120.300 0.117 0.000 2.481 97 Y HA 0.416 4.966 4.550 -0.000 0.000 0.247 97 Y C 1.299 177.260 175.900 0.102 0.000 1.151 97 Y CA 0.239 58.412 58.100 0.122 0.000 1.238 97 Y CB 0.183 38.757 38.460 0.190 0.000 1.179 97 Y HN -0.080 nan 8.280 nan 0.000 0.524 98 G N 1.195 110.089 108.800 0.157 0.000 2.756 98 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.678 98 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.678 98 G C -1.708 173.336 174.900 0.239 0.000 1.349 98 G CA -0.505 44.672 45.100 0.129 0.000 0.847 98 G HN 0.047 nan 8.290 nan 0.000 0.548 99 P HA -0.134 nan 4.420 nan 0.000 0.217 99 P C 1.074 178.466 177.300 0.153 0.000 1.148 99 P CA 1.256 64.465 63.100 0.182 0.000 0.828 99 P CB 0.071 31.826 31.700 0.092 0.000 0.783 100 R N -0.115 120.440 120.500 0.092 0.000 2.568 100 R HA 0.067 4.407 4.340 -0.000 0.000 0.288 100 R C 1.890 178.146 176.300 -0.072 0.000 1.077 100 R CA -0.359 55.717 56.100 -0.040 0.000 1.102 100 R CB -1.394 28.890 30.300 -0.026 0.000 1.278 100 R HN 0.514 nan 8.270 nan 0.000 0.560 101 W N 0.734 122.025 121.300 -0.015 0.000 2.305 101 W HA -0.256 4.404 4.660 -0.000 0.000 0.308 101 W C 0.952 177.368 176.519 -0.173 0.000 1.226 101 W CA 0.765 58.076 57.345 -0.057 0.000 1.253 101 W CB -0.921 28.523 29.460 -0.026 0.000 1.146 101 W HN 0.208 nan 8.180 nan 0.000 0.507 102 Q N 0.821 119.917 119.800 -1.173 0.000 2.112 102 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 102 Q C 1.907 177.637 176.000 -0.449 0.000 0.987 102 Q CA 2.514 57.695 55.803 -1.037 0.000 0.858 102 Q CB -0.258 27.795 28.738 -1.141 0.000 0.905 102 Q HN 0.538 nan 8.270 nan 0.000 0.420 103 E N -0.931 119.072 120.200 -0.329 0.000 2.479 103 E HA -0.003 4.347 4.350 -0.000 0.000 0.193 103 E C 1.115 177.646 176.600 -0.116 0.000 1.049 103 E CA 0.003 56.294 56.400 -0.183 0.000 0.870 103 E CB 0.779 30.391 29.700 -0.147 0.000 0.944 103 E HN 0.058 nan 8.360 nan 0.000 0.492 104 V N 1.180 121.022 119.914 -0.120 0.000 3.604 104 V HA 0.166 4.286 4.120 -0.000 0.000 0.277 104 V C 0.440 176.433 176.094 -0.169 0.000 1.399 104 V CA -0.262 61.996 62.300 -0.069 0.000 1.034 104 V CB 0.276 32.115 31.823 0.027 0.000 0.824 104 V HN 0.160 nan 8.190 nan 0.000 0.439 105 I N 1.720 122.110 120.570 -0.299 0.000 2.634 105 I HA 0.421 4.590 4.170 -0.000 0.000 0.284 105 I C -1.770 174.268 176.117 -0.131 0.000 1.124 105 I CA -1.636 59.373 61.300 -0.485 0.000 1.417 105 I CB 0.174 37.907 38.000 -0.445 0.000 1.396 105 I HN 0.076 nan 8.210 nan 0.000 0.571 106 P HA 0.061 nan 4.420 nan 0.000 0.272 106 P C -1.349 176.116 177.300 0.275 0.000 1.230 106 P CA 0.148 63.301 63.100 0.089 0.000 0.788 106 P CB 0.610 32.354 31.700 0.073 0.000 0.949 107 Y N 0.998 121.298 120.300 0.000 0.000 2.517 107 Y HA 0.188 4.738 4.550 -0.000 0.000 0.346 107 Y C -0.021 175.810 175.900 -0.115 0.000 1.113 107 Y CA -0.782 57.242 58.100 -0.126 0.000 1.295 107 Y CB -0.074 38.239 38.460 -0.245 0.000 1.094 107 Y HN 0.388 nan 8.280 nan 0.000 0.608 108 T N 1.596 116.057 114.554 -0.156 0.000 2.802 108 T HA 0.227 4.576 4.350 -0.000 0.000 0.305 108 T C -1.904 172.583 174.700 -0.354 0.000 1.053 108 T CA -1.319 60.656 62.100 -0.209 0.000 1.058 108 T CB 1.436 70.235 68.868 -0.115 0.000 0.988 108 T HN 0.276 nan 8.240 nan 0.000 0.539 109 P HA -0.027 nan 4.420 nan 0.000 0.216 109 P C 1.639 178.820 177.300 -0.198 0.000 1.150 109 P CA 1.523 64.483 63.100 -0.235 0.000 0.837 109 P CB -0.278 31.332 31.700 -0.149 0.000 0.786 110 A N -1.281 121.449 122.820 -0.150 0.000 1.930 110 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 110 A C 2.186 179.721 177.584 -0.081 0.000 1.175 110 A CA 1.591 53.565 52.037 -0.104 0.000 0.627 110 A CB -1.376 17.569 19.000 -0.091 0.000 0.815 110 A HN 0.091 nan 8.150 nan 0.000 0.443 111 M N -0.901 118.624 119.600 -0.125 0.000 2.086 111 M HA -0.243 4.237 4.480 -0.000 0.000 0.261 111 M C 2.469 178.693 176.300 -0.128 0.000 1.067 111 M CA 1.820 57.076 55.300 -0.073 0.000 1.116 111 M CB -0.455 32.112 32.600 -0.055 0.000 1.348 111 M HN 0.496 nan 8.290 nan 0.000 0.407 112 Q N -0.251 119.300 119.800 -0.414 0.000 2.096 112 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 112 Q C 2.093 178.026 176.000 -0.111 0.000 0.982 112 Q CA 1.464 57.025 55.803 -0.403 0.000 0.850 112 Q CB -0.195 28.201 28.738 -0.571 0.000 0.901 112 Q HN 0.490 nan 8.270 nan 0.000 0.422 113 R N -0.657 119.790 120.500 -0.089 0.000 2.096 113 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 113 R C 2.126 178.443 176.300 0.027 0.000 1.127 113 R CA 1.167 57.245 56.100 -0.036 0.000 0.968 113 R CB -0.329 29.937 30.300 -0.058 0.000 0.861 113 R HN 0.273 nan 8.270 nan 0.000 0.440 114 Y N 1.419 121.663 120.300 -0.094 0.000 2.097 114 Y HA -0.232 4.318 4.550 -0.000 0.000 0.282 114 Y C 2.242 178.073 175.900 -0.115 0.000 1.152 114 Y CA 1.056 59.102 58.100 -0.091 0.000 1.136 114 Y CB -0.569 37.829 38.460 -0.104 0.000 0.975 114 Y HN -0.252 nan 8.280 nan 0.000 0.498 115 V N 0.440 120.433 119.914 0.131 0.000 2.392 115 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 115 V C 2.369 178.462 176.094 -0.000 0.000 1.059 115 V CA 2.264 64.562 62.300 -0.003 0.000 1.051 115 V CB -0.721 31.157 31.823 0.093 0.000 0.658 115 V HN 0.210 nan 8.190 nan 0.000 0.455 116 K N 0.814 121.250 120.400 0.060 0.000 2.057 116 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 116 K C 2.180 178.796 176.600 0.026 0.000 1.049 116 K CA 1.599 57.927 56.287 0.069 0.000 0.931 116 K CB -0.381 32.141 32.500 0.036 0.000 0.714 116 K HN 0.261 nan 8.250 nan 0.000 0.440 117 R N -0.061 120.431 120.500 -0.013 0.000 2.115 117 R HA 0.046 4.386 4.340 -0.000 0.000 0.226 117 R C 1.856 178.066 176.300 -0.151 0.000 1.100 117 R CA 1.052 57.120 56.100 -0.053 0.000 0.980 117 R CB -0.684 29.589 30.300 -0.045 0.000 0.875 117 R HN 0.182 nan 8.270 nan 0.000 0.445 118 L N 0.103 121.192 121.223 -0.223 0.000 2.017 118 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 118 L C 2.291 179.006 176.870 -0.259 0.000 1.073 118 L CA 1.845 56.465 54.840 -0.366 0.000 0.745 118 L CB -0.959 40.858 42.059 -0.402 0.000 0.894 118 L HN 0.325 nan 8.230 nan 0.000 0.432 119 H N -0.393 118.622 119.070 -0.091 0.000 2.423 119 H HA -0.074 4.482 4.556 -0.000 0.000 0.297 119 H C 2.137 177.429 175.328 -0.061 0.000 1.075 119 H CA 1.303 57.310 56.048 -0.068 0.000 1.342 119 H CB 0.084 29.819 29.762 -0.045 0.000 1.395 119 H HN 0.504 nan 8.280 nan 0.000 0.530 120 E N 0.189 120.421 120.200 0.054 0.000 2.047 120 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 120 E C 2.405 179.006 176.600 0.001 0.000 0.987 120 E CA 1.033 57.447 56.400 0.022 0.000 0.799 120 E CB 0.082 29.789 29.700 0.012 0.000 0.752 120 E HN 0.112 nan 8.360 nan 0.000 0.449 121 V N 0.830 120.726 119.914 -0.030 0.000 2.407 121 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 121 V C 2.254 178.333 176.094 -0.025 0.000 1.055 121 V CA 1.939 64.226 62.300 -0.021 0.000 1.049 121 V CB -0.728 31.070 31.823 -0.042 0.000 0.662 121 V HN 0.417 nan 8.190 nan 0.000 0.455 122 G N -0.884 107.890 108.800 -0.044 0.000 2.623 122 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.214 122 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.214 122 G C 1.762 176.649 174.900 -0.020 0.000 1.138 122 G CA 0.134 45.204 45.100 -0.049 0.000 0.794 122 G HN 0.435 nan 8.290 nan 0.000 0.535 123 R N -0.531 119.970 120.500 0.000 0.000 2.146 123 R HA 0.094 4.434 4.340 -0.000 0.000 0.206 123 R C 2.577 178.876 176.300 -0.001 0.000 1.049 123 R CA 1.458 57.558 56.100 -0.000 0.000 1.029 123 R CB 0.124 30.427 30.300 0.004 0.000 0.949 123 R HN 0.427 nan 8.270 nan 0.000 0.471 124 T N -2.840 111.716 114.554 0.003 0.000 2.978 124 T HA 0.181 4.531 4.350 -0.000 0.000 0.248 124 T C 0.806 175.513 174.700 0.011 0.000 1.018 124 T CA -0.066 62.038 62.100 0.006 0.000 1.026 124 T CB 0.478 69.350 68.868 0.007 0.000 1.032 124 T HN -0.008 nan 8.240 nan 0.000 0.485 125 E N 1.795 122.004 120.200 0.015 0.000 3.896 125 E HA 0.264 4.614 4.350 -0.000 0.000 0.217 125 E C -2.245 174.373 176.600 0.031 0.000 1.150 125 E CA -1.929 54.487 56.400 0.026 0.000 1.338 125 E CB 1.502 31.223 29.700 0.035 0.000 1.242 125 E HN 0.268 nan 8.360 nan 0.000 0.435 126 P HA -0.233 nan 4.420 nan 0.000 0.217 126 P C 0.634 177.975 177.300 0.068 0.000 1.151 126 P CA 1.260 64.370 63.100 0.017 0.000 0.849 126 P CB 0.244 31.948 31.700 0.007 0.000 0.787 127 E N -0.762 119.483 120.200 0.075 0.000 2.396 127 E HA -0.129 4.221 4.350 -0.000 0.000 0.200 127 E C 1.454 178.130 176.600 0.126 0.000 1.023 127 E CA 0.865 57.325 56.400 0.100 0.000 0.857 127 E CB -1.017 28.725 29.700 0.069 0.000 0.775 127 E HN 0.360 nan 8.360 nan 0.000 0.525 128 L N -0.597 120.700 121.223 0.124 0.000 2.664 128 L HA 0.211 4.551 4.340 -0.000 0.000 0.233 128 L C 1.602 178.599 176.870 0.211 0.000 1.113 128 L CA -0.259 54.673 54.840 0.154 0.000 0.896 128 L CB -0.104 42.033 42.059 0.129 0.000 1.163 128 L HN 0.089 nan 8.230 nan 0.000 0.497 129 L N 0.439 121.772 121.223 0.183 0.000 2.189 129 L HA -0.175 4.165 4.340 -0.000 0.000 0.214 129 L C 2.411 179.519 176.870 0.397 0.000 1.097 129 L CA 1.473 56.417 54.840 0.173 0.000 0.764 129 L CB -0.386 41.614 42.059 -0.099 0.000 0.900 129 L HN 0.126 nan 8.230 nan 0.000 0.436 130 V N -0.514 119.700 119.914 0.500 0.000 2.469 130 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 130 V C 2.537 178.896 176.094 0.443 0.000 1.064 130 V CA 1.784 64.409 62.300 0.542 0.000 1.066 130 V CB -0.541 31.470 31.823 0.313 0.000 0.667 130 V HN 0.565 nan 8.190 nan 0.000 0.461 131 A N -1.151 121.872 122.820 0.338 0.000 1.902 131 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 131 A C 1.942 179.657 177.584 0.218 0.000 1.181 131 A CA 2.222 54.425 52.037 0.276 0.000 0.623 131 A CB -0.894 18.221 19.000 0.191 0.000 0.818 131 A HN 0.767 nan 8.150 nan 0.000 0.443 132 H N -0.750 118.444 119.070 0.207 0.000 2.333 132 H HA 0.173 4.729 4.556 -0.000 0.000 0.302 132 H C 2.483 177.900 175.328 0.149 0.000 1.075 132 H CA 1.556 57.680 56.048 0.127 0.000 1.348 132 H CB -0.165 29.640 29.762 0.073 0.000 1.393 132 H HN 0.484 nan 8.280 nan 0.000 0.509 133 A N 0.216 123.291 122.820 0.425 0.000 1.940 133 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 133 A C 2.117 180.018 177.584 0.529 0.000 1.176 133 A CA 1.810 54.154 52.037 0.511 0.000 0.631 133 A CB -0.997 18.560 19.000 0.927 0.000 0.814 133 A HN 0.554 nan 8.150 nan 0.000 0.446 134 Y N 1.876 122.403 120.300 0.378 0.000 2.114 134 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 134 Y C 2.982 178.951 175.900 0.115 0.000 1.143 134 Y CA 2.320 60.581 58.100 0.268 0.000 1.135 134 Y CB -1.051 37.594 38.460 0.309 0.000 0.980 134 Y HN 0.479 nan 8.280 nan 0.000 0.499 135 T N -0.953 113.567 114.554 -0.056 0.000 2.708 135 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 135 T C 2.100 176.674 174.700 -0.211 0.000 1.037 135 T CA 1.420 63.350 62.100 -0.284 0.000 1.146 135 T CB -0.384 68.213 68.868 -0.452 0.000 0.865 135 T HN 0.218 nan 8.240 nan 0.000 0.435 136 R N 0.077 120.501 120.500 -0.127 0.000 2.064 136 R HA 0.019 4.359 4.340 -0.000 0.000 0.228 136 R C 2.432 178.777 176.300 0.075 0.000 1.144 136 R CA 1.475 57.514 56.100 -0.101 0.000 0.932 136 R CB -0.962 29.157 30.300 -0.301 0.000 0.833 136 R HN 0.449 nan 8.270 nan 0.000 0.429 137 Y N 1.332 121.732 120.300 0.167 0.000 2.030 137 Y HA -0.207 4.343 4.550 -0.000 0.000 0.274 137 Y C 2.410 178.280 175.900 -0.049 0.000 1.153 137 Y CA 1.143 59.338 58.100 0.158 0.000 1.115 137 Y CB -0.798 37.740 38.460 0.130 0.000 0.969 137 Y HN -0.022 nan 8.280 nan 0.000 0.488 138 L N -0.757 120.469 121.223 0.005 0.000 2.275 138 L HA -0.092 4.248 4.340 -0.000 0.000 0.215 138 L C 2.433 179.252 176.870 -0.085 0.000 1.119 138 L CA 1.703 56.465 54.840 -0.129 0.000 0.790 138 L CB -2.134 39.794 42.059 -0.219 0.000 0.919 138 L HN 0.376 nan 8.230 nan 0.000 0.443 139 G N -0.396 108.374 108.800 -0.049 0.000 2.394 139 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 139 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 139 G C 1.247 176.218 174.900 0.119 0.000 1.165 139 G CA 0.407 45.521 45.100 0.023 0.000 0.784 139 G HN 0.313 nan 8.290 nan 0.000 0.535 140 D N -0.004 120.509 120.400 0.188 0.000 2.194 140 D HA -0.027 4.613 4.640 -0.000 0.000 0.204 140 D C 2.393 178.811 176.300 0.197 0.000 0.964 140 D CA 0.227 54.397 54.000 0.284 0.000 0.846 140 D CB -0.065 41.012 40.800 0.461 0.000 0.962 140 D HN 0.221 nan 8.370 nan 0.000 0.490 141 L N 0.956 122.182 121.223 0.005 0.000 2.083 141 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 141 L C 2.082 178.897 176.870 -0.091 0.000 1.083 141 L CA 1.566 56.233 54.840 -0.288 0.000 0.752 141 L CB -0.500 41.190 42.059 -0.615 0.000 0.899 141 L HN -0.175 nan 8.230 nan 0.000 0.433 142 S N -0.437 115.245 115.700 -0.029 0.000 2.368 142 S HA -0.031 4.439 4.470 -0.000 0.000 0.224 142 S C 1.760 176.387 174.600 0.044 0.000 1.029 142 S CA 1.054 59.258 58.200 0.006 0.000 0.988 142 S CB -0.728 62.483 63.200 0.018 0.000 0.838 142 S HN 0.663 nan 8.310 nan 0.000 0.462 143 G N 0.787 109.640 108.800 0.088 0.000 2.683 143 G HA2 0.256 4.216 3.960 -0.000 0.000 0.213 143 G HA3 0.256 4.216 3.960 -0.000 0.000 0.213 143 G C 1.296 176.270 174.900 0.123 0.000 1.142 143 G CA 0.564 45.718 45.100 0.090 0.000 0.793 143 G HN 0.525 nan 8.290 nan 0.000 0.534 144 G N 1.312 110.228 108.800 0.195 0.000 2.855 144 G HA2 -0.396 3.563 3.960 -0.000 0.000 0.227 144 G HA3 -0.396 3.563 3.960 -0.000 0.000 0.227 144 G C 1.719 176.729 174.900 0.184 0.000 1.245 144 G CA 1.482 46.758 45.100 0.294 0.000 0.781 144 G HN 0.362 nan 8.290 nan 0.000 0.666 145 Q N -0.030 119.825 119.800 0.092 0.000 2.112 145 Q HA -0.102 4.238 4.340 -0.000 0.000 0.206 145 Q C 2.816 178.784 176.000 -0.053 0.000 0.987 145 Q CA 1.268 57.084 55.803 0.021 0.000 0.858 145 Q CB -1.425 27.321 28.738 0.014 0.000 0.905 145 Q HN 0.388 nan 8.270 nan 0.000 0.420 146 V N 0.620 120.499 119.914 -0.059 0.000 2.287 146 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 146 V C 2.199 178.166 176.094 -0.212 0.000 1.053 146 V CA 1.494 63.728 62.300 -0.110 0.000 1.027 146 V CB -0.356 31.412 31.823 -0.092 0.000 0.646 146 V HN 0.296 nan 8.190 nan 0.000 0.447 147 L N -0.307 120.733 121.223 -0.304 0.000 2.027 147 L HA -0.185 4.155 4.340 -0.000 0.000 0.206 147 L C 2.604 179.130 176.870 -0.574 0.000 1.074 147 L CA 2.171 56.670 54.840 -0.567 0.000 0.745 147 L CB -0.729 40.928 42.059 -0.670 0.000 0.898 147 L HN 0.351 nan 8.230 nan 0.000 0.433 148 K N 0.744 120.770 120.400 -0.624 0.000 2.059 148 K HA -0.317 4.003 4.320 -0.000 0.000 0.212 148 K C 2.233 178.697 176.600 -0.226 0.000 1.050 148 K CA 2.096 58.119 56.287 -0.441 0.000 0.927 148 K CB -0.023 32.387 32.500 -0.149 0.000 0.714 148 K HN -0.067 nan 8.250 nan 0.000 0.447 149 K N 1.127 121.427 120.400 -0.167 0.000 2.009 149 K HA -0.125 4.195 4.320 -0.000 0.000 0.210 149 K C 1.890 178.429 176.600 -0.102 0.000 1.049 149 K CA 1.847 58.069 56.287 -0.108 0.000 0.929 149 K CB -0.424 32.023 32.500 -0.088 0.000 0.714 149 K HN 0.280 nan 8.250 nan 0.000 0.440 150 I N 0.372 120.872 120.570 -0.116 0.000 2.052 150 I HA -0.352 3.818 4.170 -0.000 0.000 0.235 150 I C 2.298 178.402 176.117 -0.022 0.000 1.046 150 I CA 1.522 62.796 61.300 -0.043 0.000 1.308 150 I CB -0.707 37.285 38.000 -0.013 0.000 1.031 150 I HN 0.317 nan 8.210 nan 0.000 0.395 151 A N 0.235 123.042 122.820 -0.020 0.000 1.954 151 A HA -0.326 3.994 4.320 -0.000 0.000 0.222 151 A C 2.209 179.678 177.584 -0.190 0.000 1.199 151 A CA 1.964 53.882 52.037 -0.198 0.000 0.657 151 A CB -0.792 17.973 19.000 -0.392 0.000 0.823 151 A HN 0.537 nan 8.150 nan 0.000 0.463 152 Q N -0.427 119.299 119.800 -0.124 0.000 1.906 152 Q HA -0.253 4.087 4.340 -0.000 0.000 0.221 152 Q C 1.972 177.938 176.000 -0.058 0.000 1.021 152 Q CA 2.324 58.082 55.803 -0.074 0.000 0.880 152 Q CB -0.550 28.153 28.738 -0.058 0.000 0.966 152 Q HN 0.698 nan 8.270 nan 0.000 0.418 153 K N 0.584 120.954 120.400 -0.050 0.000 2.296 153 K HA 0.083 4.403 4.320 -0.000 0.000 0.200 153 K C 1.739 178.314 176.600 -0.041 0.000 1.048 153 K CA 0.858 57.122 56.287 -0.037 0.000 0.966 153 K CB -0.325 32.156 32.500 -0.031 0.000 0.754 153 K HN 0.289 nan 8.250 nan 0.000 0.466 154 A N 0.598 123.384 122.820 -0.056 0.000 2.225 154 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 154 A C 1.314 178.849 177.584 -0.081 0.000 1.164 154 A CA 1.452 53.450 52.037 -0.064 0.000 0.710 154 A CB -0.444 18.519 19.000 -0.062 0.000 0.780 154 A HN 0.347 nan 8.150 nan 0.000 0.473 155 L N -6.552 114.630 121.223 -0.069 0.000 4.194 155 L HA 0.369 4.709 4.340 -0.000 0.000 0.409 155 L C -1.051 175.829 176.870 0.016 0.000 1.084 155 L CA -0.239 54.579 54.840 -0.037 0.000 1.510 155 L CB -0.558 41.459 42.059 -0.070 0.000 1.780 155 L HN -0.032 nan 8.230 nan 0.000 0.634 156 D N 1.038 121.443 120.400 0.009 0.000 10.820 156 D HA 0.093 4.733 4.640 -0.000 0.000 0.345 156 D C -0.845 175.498 176.300 0.072 0.000 3.128 156 D CA 1.633 55.649 54.000 0.026 0.000 2.682 156 D CB -0.384 40.429 40.800 0.022 0.000 1.197 156 D HN 0.292 nan 8.370 nan 0.000 0.939 157 L N -0.813 120.441 121.223 0.051 0.000 2.568 157 L HA 0.756 5.096 4.340 -0.000 0.000 0.257 157 L C -2.011 174.871 176.870 0.020 0.000 1.024 157 L CA -1.526 53.352 54.840 0.063 0.000 0.854 157 L CB -0.121 41.964 42.059 0.042 0.000 1.460 157 L HN 0.350 nan 8.230 nan 0.000 0.409 158 P HA 0.320 nan 4.420 nan 0.000 0.277 158 P C -0.343 176.932 177.300 -0.040 0.000 1.276 158 P CA -0.440 62.666 63.100 0.009 0.000 0.788 158 P CB 0.771 32.502 31.700 0.052 0.000 1.114 159 S N -0.649 115.030 115.700 -0.035 0.000 2.582 159 S HA 0.042 4.512 4.470 -0.000 0.000 0.249 159 S C 1.419 175.979 174.600 -0.068 0.000 1.072 159 S CA -0.060 58.107 58.200 -0.054 0.000 1.115 159 S CB -0.822 62.357 63.200 -0.035 0.000 0.790 159 S HN 0.554 nan 8.310 nan 0.000 0.459 160 S N 0.839 116.483 115.700 -0.094 0.000 2.489 160 S HA 0.166 4.636 4.470 -0.000 0.000 0.228 160 S C 1.668 176.164 174.600 -0.174 0.000 0.995 160 S CA 0.470 58.610 58.200 -0.100 0.000 0.934 160 S CB -0.469 62.707 63.200 -0.040 0.000 0.771 160 S HN 0.790 nan 8.310 nan 0.000 0.522 161 G N 0.769 109.440 108.800 -0.216 0.000 2.179 161 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.257 161 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.257 161 G C -0.272 174.461 174.900 -0.279 0.000 1.010 161 G CA 0.477 45.456 45.100 -0.201 0.000 0.736 161 G HN 0.645 nan 8.290 nan 0.000 0.513 162 E N -2.291 117.592 120.200 -0.528 0.000 2.410 162 E HA 0.644 4.994 4.350 -0.000 0.000 0.269 162 E C 0.956 176.979 176.600 -0.962 0.000 0.937 162 E CA -0.550 55.474 56.400 -0.627 0.000 0.793 162 E CB 1.680 31.018 29.700 -0.603 0.000 1.314 162 E HN 1.116 nan 8.360 nan 0.000 0.447 163 G N 0.138 108.633 108.800 -0.508 0.000 2.307 163 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.210 163 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.210 163 G C 0.503 175.690 174.900 0.478 0.000 1.005 163 G CA -0.049 44.988 45.100 -0.104 0.000 0.634 163 G HN 0.370 nan 8.290 nan 0.000 0.496 164 L N 1.095 122.486 121.223 0.279 0.000 3.014 164 L HA 0.523 4.863 4.340 -0.000 0.000 0.263 164 L C 2.566 179.624 176.870 0.314 0.000 1.207 164 L CA 0.581 55.703 54.840 0.469 0.000 1.017 164 L CB 0.374 42.664 42.059 0.385 0.000 1.360 164 L HN 0.333 nan 8.230 nan 0.000 0.560 165 A N 0.798 123.704 122.820 0.143 0.000 1.948 165 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 165 A C 2.015 179.556 177.584 -0.071 0.000 1.177 165 A CA 1.638 53.684 52.037 0.015 0.000 0.636 165 A CB -0.632 18.345 19.000 -0.038 0.000 0.815 165 A HN 0.482 nan 8.150 nan 0.000 0.449 166 F N -0.263 119.560 119.950 -0.210 0.000 2.192 166 F HA -0.174 4.353 4.527 -0.000 0.000 0.301 166 F C 1.338 176.817 175.800 -0.536 0.000 1.079 166 F CA 1.326 59.052 58.000 -0.458 0.000 1.303 166 F CB -0.340 38.330 39.000 -0.550 0.000 1.024 166 F HN 0.202 nan 8.300 nan 0.000 0.494 167 F N 0.029 119.893 119.950 -0.143 0.000 2.811 167 F HA 0.142 4.669 4.527 -0.000 0.000 0.301 167 F C 0.628 176.330 175.800 -0.163 0.000 1.151 167 F CA 0.401 58.305 58.000 -0.159 0.000 1.412 167 F CB -0.650 38.403 39.000 0.089 0.000 1.113 167 F HN -0.298 nan 8.300 nan 0.000 0.579 168 T N 0.114 114.577 114.554 -0.151 0.000 2.840 168 T HA 0.335 4.685 4.350 -0.000 0.000 0.287 168 T C -0.811 173.729 174.700 -0.266 0.000 0.991 168 T CA -0.319 61.724 62.100 -0.094 0.000 0.964 168 T CB 0.651 69.493 68.868 -0.043 0.000 0.954 168 T HN -0.236 nan 8.240 nan 0.000 0.438 169 F N 5.661 125.496 119.950 -0.191 0.000 2.351 169 F HA 0.283 4.810 4.527 -0.000 0.000 0.362 169 F C -0.929 174.762 175.800 -0.182 0.000 1.131 169 F CA -2.226 55.632 58.000 -0.236 0.000 1.187 169 F CB 1.143 39.977 39.000 -0.277 0.000 1.434 169 F HN 0.421 nan 8.300 nan 0.000 0.553 170 P HA -0.192 nan 4.420 nan 0.000 0.218 170 P C 0.419 177.703 177.300 -0.027 0.000 1.148 170 P CA 1.389 64.464 63.100 -0.042 0.000 0.822 170 P CB 0.359 32.021 31.700 -0.064 0.000 0.784 171 N N -0.078 118.604 118.700 -0.031 0.000 2.362 171 N HA 0.162 4.902 4.740 -0.000 0.000 0.211 171 N C 0.283 175.746 175.510 -0.079 0.000 1.170 171 N CA 0.253 53.283 53.050 -0.033 0.000 0.828 171 N CB 0.279 38.762 38.487 -0.007 0.000 1.034 171 N HN 0.343 nan 8.380 nan 0.000 0.475 172 I N 0.506 121.020 120.570 -0.094 0.000 2.493 172 I HA 0.233 4.403 4.170 -0.000 0.000 0.279 172 I C 0.843 176.916 176.117 -0.072 0.000 1.045 172 I CA -0.431 60.778 61.300 -0.152 0.000 1.106 172 I CB 1.733 39.535 38.000 -0.330 0.000 1.216 172 I HN -0.112 nan 8.210 nan 0.000 0.459 173 A N 3.828 126.625 122.820 -0.037 0.000 1.840 173 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 173 A C 1.319 178.894 177.584 -0.015 0.000 1.198 173 A CA 1.074 53.101 52.037 -0.018 0.000 0.608 173 A CB -0.014 18.983 19.000 -0.005 0.000 0.839 173 A HN 0.540 nan 8.150 nan 0.000 0.443 174 S N -0.868 114.830 115.700 -0.004 0.000 2.461 174 S HA 0.547 5.017 4.470 -0.000 0.000 0.322 174 S C 0.858 175.465 174.600 0.012 0.000 1.063 174 S CA -0.014 58.188 58.200 0.004 0.000 1.120 174 S CB 1.030 64.239 63.200 0.014 0.000 0.968 174 S HN 0.711 nan 8.310 nan 0.000 0.467 175 A N 4.289 127.102 122.820 -0.012 0.000 1.898 175 A HA -0.038 4.281 4.320 -0.000 0.000 0.216 175 A C 2.343 179.944 177.584 0.027 0.000 1.181 175 A CA 2.136 54.162 52.037 -0.018 0.000 0.620 175 A CB -1.637 17.327 19.000 -0.060 0.000 0.819 175 A HN 0.989 nan 8.150 nan 0.000 0.442 176 T N -1.054 113.507 114.554 0.013 0.000 2.652 176 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 176 T C 1.831 176.540 174.700 0.015 0.000 1.039 176 T CA 1.764 63.871 62.100 0.012 0.000 1.153 176 T CB -0.439 68.433 68.868 0.006 0.000 0.863 176 T HN 0.537 nan 8.240 nan 0.000 0.428 177 K N 0.212 120.624 120.400 0.021 0.000 2.057 177 K HA 0.024 4.344 4.320 -0.000 0.000 0.207 177 K C 2.012 178.611 176.600 -0.001 0.000 1.049 177 K CA 1.491 57.785 56.287 0.011 0.000 0.931 177 K CB -0.473 32.039 32.500 0.020 0.000 0.714 177 K HN 0.358 nan 8.250 nan 0.000 0.440 178 F N 2.491 122.380 119.950 -0.102 0.000 2.102 178 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 178 F C 1.835 177.558 175.800 -0.129 0.000 1.105 178 F CA 1.592 59.497 58.000 -0.159 0.000 1.239 178 F CB 0.022 38.892 39.000 -0.217 0.000 0.991 178 F HN -0.157 nan 8.300 nan 0.000 0.474 179 K N -0.172 120.197 120.400 -0.051 0.000 2.147 179 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 179 K C 2.068 178.619 176.600 -0.082 0.000 1.049 179 K CA 1.625 57.869 56.287 -0.072 0.000 0.936 179 K CB -0.262 32.250 32.500 0.020 0.000 0.722 179 K HN 0.493 nan 8.250 nan 0.000 0.446 180 Q N 0.472 120.222 119.800 -0.083 0.000 2.079 180 Q HA -0.159 4.180 4.340 -0.000 0.000 0.200 180 Q C 2.206 178.139 176.000 -0.112 0.000 0.974 180 Q CA 1.042 56.807 55.803 -0.064 0.000 0.840 180 Q CB -0.171 28.541 28.738 -0.044 0.000 0.898 180 Q HN 0.195 nan 8.270 nan 0.000 0.430 181 L N -0.224 120.876 121.223 -0.205 0.000 2.017 181 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 181 L C 2.175 178.884 176.870 -0.270 0.000 1.073 181 L CA 1.758 56.453 54.840 -0.243 0.000 0.745 181 L CB -0.771 41.084 42.059 -0.340 0.000 0.894 181 L HN 0.145 nan 8.230 nan 0.000 0.432 182 Y N 0.519 120.472 120.300 -0.578 0.000 2.128 182 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 182 Y C 2.718 178.505 175.900 -0.189 0.000 1.154 182 Y CA 2.077 59.923 58.100 -0.422 0.000 1.149 182 Y CB -0.139 38.023 38.460 -0.496 0.000 0.976 182 Y HN 0.168 nan 8.280 nan 0.000 0.505 183 R N -0.713 119.814 120.500 0.044 0.000 2.105 183 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 183 R C 2.414 178.657 176.300 -0.095 0.000 1.135 183 R CA 1.637 57.727 56.100 -0.016 0.000 0.967 183 R CB -0.501 29.810 30.300 0.020 0.000 0.861 183 R HN 0.237 nan 8.270 nan 0.000 0.442 184 S N 0.359 116.002 115.700 -0.094 0.000 2.356 184 S HA -0.069 4.401 4.470 -0.000 0.000 0.223 184 S C 1.834 176.364 174.600 -0.117 0.000 1.032 184 S CA 0.912 59.057 58.200 -0.091 0.000 1.005 184 S CB -0.084 63.072 63.200 -0.074 0.000 0.867 184 S HN 0.233 nan 8.310 nan 0.000 0.449 185 R N 1.199 121.606 120.500 -0.156 0.000 2.091 185 R HA 0.059 4.399 4.340 -0.000 0.000 0.238 185 R C 2.240 178.409 176.300 -0.218 0.000 1.136 185 R CA 1.190 57.179 56.100 -0.184 0.000 0.959 185 R CB -0.919 29.249 30.300 -0.219 0.000 0.856 185 R HN 0.474 nan 8.270 nan 0.000 0.437 186 M N 0.728 120.168 119.600 -0.268 0.000 2.108 186 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 186 M C 1.564 177.773 176.300 -0.152 0.000 1.066 186 M CA 1.463 56.622 55.300 -0.235 0.000 1.107 186 M CB -0.368 32.059 32.600 -0.289 0.000 1.356 186 M HN 0.089 nan 8.290 nan 0.000 0.406 187 N N 0.268 118.891 118.700 -0.128 0.000 2.216 187 N HA -0.083 4.657 4.740 -0.000 0.000 0.183 187 N C 1.732 177.199 175.510 -0.071 0.000 1.017 187 N CA 1.784 54.783 53.050 -0.086 0.000 0.861 187 N CB -0.478 37.968 38.487 -0.070 0.000 0.986 187 N HN 0.384 nan 8.380 nan 0.000 0.428 188 S N 0.132 115.784 115.700 -0.080 0.000 2.603 188 S HA 0.019 4.489 4.470 -0.000 0.000 0.229 188 S C 0.769 175.330 174.600 -0.065 0.000 0.972 188 S CA -0.141 58.020 58.200 -0.066 0.000 0.935 188 S CB -0.364 62.794 63.200 -0.070 0.000 0.769 188 S HN 0.065 nan 8.310 nan 0.000 0.536 189 L N 3.452 124.630 121.223 -0.075 0.000 2.562 189 L HA 0.179 4.519 4.340 -0.000 0.000 0.271 189 L C 0.180 177.029 176.870 -0.034 0.000 1.167 189 L CA 0.502 55.306 54.840 -0.061 0.000 0.917 189 L CB 0.038 42.059 42.059 -0.064 0.000 1.187 189 L HN 0.221 nan 8.230 nan 0.000 0.482 190 E N 7.046 127.230 120.200 -0.026 0.000 2.129 190 E HA 0.274 4.623 4.350 -0.000 0.000 0.283 190 E C -0.346 176.252 176.600 -0.003 0.000 1.080 190 E CA 0.056 56.448 56.400 -0.014 0.000 0.867 190 E CB 0.661 30.353 29.700 -0.013 0.000 1.056 190 E HN 0.564 nan 8.360 nan 0.000 0.404 191 M N -0.000 119.600 119.600 0.000 0.000 2.593 191 M HA 0.470 4.950 4.480 -0.000 0.000 0.290 191 M C -0.132 176.173 176.300 0.009 0.000 1.244 191 M CA -0.978 54.328 55.300 0.010 0.000 0.857 191 M CB 2.170 34.780 32.600 0.016 0.000 1.738 191 M HN 0.024 nan 8.290 nan 0.000 0.461 192 T N 0.958 115.520 114.554 0.013 0.000 2.913 192 T HA 0.441 4.791 4.350 -0.000 0.000 0.287 192 T C -1.690 173.017 174.700 0.013 0.000 1.008 192 T CA -1.817 60.290 62.100 0.011 0.000 1.067 192 T CB 0.874 69.749 68.868 0.012 0.000 0.996 192 T HN 0.665 nan 8.240 nan 0.000 0.513 193 P HA -0.020 nan 4.420 nan 0.000 0.223 193 P C 0.860 178.168 177.300 0.014 0.000 1.144 193 P CA 0.694 63.800 63.100 0.011 0.000 0.783 193 P CB -0.026 31.679 31.700 0.008 0.000 0.771 194 A N -0.633 122.195 122.820 0.015 0.000 2.169 194 A HA 0.102 4.422 4.320 -0.000 0.000 0.212 194 A C 2.080 179.678 177.584 0.023 0.000 1.153 194 A CA 0.754 52.801 52.037 0.017 0.000 0.756 194 A CB -0.647 18.362 19.000 0.015 0.000 0.813 194 A HN 0.125 nan 8.150 nan 0.000 0.471 195 V N -1.326 118.602 119.914 0.025 0.000 3.455 195 V HA 0.033 4.153 4.120 -0.000 0.000 0.250 195 V C 2.371 178.486 176.094 0.036 0.000 1.230 195 V CA 0.491 62.811 62.300 0.033 0.000 1.105 195 V CB -0.297 31.547 31.823 0.035 0.000 0.850 195 V HN 0.457 nan 8.190 nan 0.000 0.461 196 R N 1.736 122.253 120.500 0.028 0.000 2.097 196 R HA -0.191 4.149 4.340 -0.000 0.000 0.236 196 R C 2.336 178.655 176.300 0.032 0.000 1.135 196 R CA 2.400 58.516 56.100 0.027 0.000 0.934 196 R CB -0.565 29.746 30.300 0.018 0.000 0.846 196 R HN 0.687 nan 8.270 nan 0.000 0.431 197 Q N -0.054 119.763 119.800 0.028 0.000 2.119 197 Q HA -0.160 4.180 4.340 -0.000 0.000 0.201 197 Q C 2.068 178.091 176.000 0.038 0.000 0.972 197 Q CA 1.118 56.938 55.803 0.030 0.000 0.847 197 Q CB -0.608 28.144 28.738 0.023 0.000 0.903 197 Q HN 0.324 nan 8.270 nan 0.000 0.433 198 R N 0.888 121.412 120.500 0.040 0.000 2.193 198 R HA -0.050 4.290 4.340 -0.000 0.000 0.229 198 R C 1.897 178.236 176.300 0.064 0.000 1.110 198 R CA 0.717 56.846 56.100 0.048 0.000 0.988 198 R CB 0.203 30.530 30.300 0.044 0.000 0.871 198 R HN 0.154 nan 8.270 nan 0.000 0.458 199 V N 0.442 120.396 119.914 0.068 0.000 2.374 199 V HA -0.156 3.964 4.120 -0.000 0.000 0.241 199 V C 2.017 178.166 176.094 0.093 0.000 1.034 199 V CA 0.997 63.350 62.300 0.089 0.000 1.037 199 V CB -0.216 31.658 31.823 0.085 0.000 0.682 199 V HN 0.151 nan 8.190 nan 0.000 0.463 200 I N 0.472 121.086 120.570 0.074 0.000 2.315 200 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 200 I C 2.364 178.522 176.117 0.070 0.000 1.125 200 I CA 1.475 62.818 61.300 0.072 0.000 1.392 200 I CB -0.616 37.413 38.000 0.048 0.000 1.065 200 I HN 0.342 nan 8.210 nan 0.000 0.424 201 E N 0.628 120.865 120.200 0.061 0.000 2.015 201 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 201 E C 2.151 178.793 176.600 0.070 0.000 0.991 201 E CA 1.328 57.761 56.400 0.055 0.000 0.802 201 E CB -0.213 29.515 29.700 0.047 0.000 0.759 201 E HN 0.363 nan 8.360 nan 0.000 0.447 202 E N -0.029 120.220 120.200 0.083 0.000 2.187 202 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 202 E C 1.713 178.349 176.600 0.060 0.000 1.004 202 E CA 1.511 57.967 56.400 0.094 0.000 0.813 202 E CB -0.477 29.304 29.700 0.136 0.000 0.736 202 E HN 0.338 nan 8.360 nan 0.000 0.468 203 A N 0.636 123.519 122.820 0.106 0.000 1.877 203 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 203 A C 2.016 179.775 177.584 0.293 0.000 1.186 203 A CA 1.994 54.142 52.037 0.185 0.000 0.620 203 A CB -0.463 18.683 19.000 0.244 0.000 0.822 203 A HN 0.251 nan 8.150 nan 0.000 0.443 204 K N -0.769 119.735 120.400 0.173 0.000 2.032 204 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 204 K C 2.110 178.804 176.600 0.157 0.000 1.048 204 K CA 1.837 58.209 56.287 0.141 0.000 0.927 204 K CB -0.664 31.863 32.500 0.045 0.000 0.712 204 K HN 0.468 nan 8.250 nan 0.000 0.441 205 T N 1.356 115.957 114.554 0.078 0.000 2.665 205 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 205 T C 2.066 176.738 174.700 -0.046 0.000 1.035 205 T CA 1.615 63.730 62.100 0.024 0.000 1.151 205 T CB -0.432 68.457 68.868 0.034 0.000 0.862 205 T HN 0.393 nan 8.240 nan 0.000 0.438 206 A N 0.927 123.665 122.820 -0.137 0.000 1.917 206 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 206 A C 1.997 179.403 177.584 -0.297 0.000 1.182 206 A CA 1.589 53.398 52.037 -0.379 0.000 0.633 206 A CB -1.081 17.510 19.000 -0.682 0.000 0.819 206 A HN 0.492 nan 8.150 nan 0.000 0.448 207 F N -0.790 119.088 119.950 -0.120 0.000 2.234 207 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 207 F C 1.965 177.737 175.800 -0.047 0.000 1.087 207 F CA 0.939 58.920 58.000 -0.032 0.000 1.340 207 F CB -0.440 38.580 39.000 0.035 0.000 1.031 207 F HN 0.105 nan 8.300 nan 0.000 0.500 208 L N -0.433 120.845 121.223 0.092 0.000 2.056 208 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 208 L C 2.280 179.093 176.870 -0.095 0.000 1.078 208 L CA 1.410 56.261 54.840 0.018 0.000 0.749 208 L CB -1.039 41.023 42.059 0.004 0.000 0.901 208 L HN 0.110 nan 8.230 nan 0.000 0.433 209 L N -0.812 120.265 121.223 -0.243 0.000 2.043 209 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 209 L C 2.109 178.755 176.870 -0.373 0.000 1.075 209 L CA 1.458 56.027 54.840 -0.452 0.000 0.752 209 L CB -0.622 40.813 42.059 -1.039 0.000 0.891 209 L HN 0.364 nan 8.230 nan 0.000 0.432 210 N N -0.089 118.427 118.700 -0.305 0.000 2.207 210 N HA -0.058 4.682 4.740 -0.000 0.000 0.182 210 N C 1.863 177.145 175.510 -0.381 0.000 1.020 210 N CA 0.923 53.752 53.050 -0.369 0.000 0.858 210 N CB -0.095 38.242 38.487 -0.250 0.000 0.991 210 N HN 0.204 nan 8.380 nan 0.000 0.427 211 I N 0.988 121.561 120.570 0.005 0.000 2.208 211 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 211 I C 2.002 178.178 176.117 0.099 0.000 1.097 211 I CA 1.307 62.736 61.300 0.214 0.000 1.363 211 I CB -0.330 37.779 38.000 0.183 0.000 1.051 211 I HN 0.247 nan 8.210 nan 0.000 0.413 212 Q N 0.154 119.945 119.800 -0.015 0.000 2.079 212 Q HA -0.220 4.120 4.340 -0.000 0.000 0.200 212 Q C 2.300 178.257 176.000 -0.072 0.000 0.974 212 Q CA 1.268 57.051 55.803 -0.033 0.000 0.840 212 Q CB -0.289 28.410 28.738 -0.065 0.000 0.898 212 Q HN 0.369 nan 8.270 nan 0.000 0.430 213 L N 0.192 121.315 121.223 -0.166 0.000 2.012 213 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 213 L C 1.873 178.611 176.870 -0.221 0.000 1.073 213 L CA 1.808 56.514 54.840 -0.223 0.000 0.748 213 L CB -0.563 41.307 42.059 -0.315 0.000 0.891 213 L HN 0.079 nan 8.230 nan 0.000 0.431 214 F N 0.111 120.019 119.950 -0.069 0.000 2.234 214 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 214 F C 2.285 178.028 175.800 -0.095 0.000 1.087 214 F CA 1.155 59.079 58.000 -0.127 0.000 1.340 214 F CB -0.837 38.221 39.000 0.097 0.000 1.031 214 F HN 0.267 nan 8.300 nan 0.000 0.500 215 E N -0.012 120.269 120.200 0.135 0.000 2.335 215 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 215 E C 1.398 178.008 176.600 0.016 0.000 1.150 215 E CA 0.146 56.595 56.400 0.081 0.000 1.001 215 E CB -0.091 29.652 29.700 0.072 0.000 1.127 215 E HN 0.565 nan 8.360 nan 0.000 0.462 216 E N -0.819 119.364 120.200 -0.028 0.000 2.820 216 E HA 0.077 4.427 4.350 -0.000 0.000 0.210 216 E C -0.086 176.459 176.600 -0.091 0.000 1.005 216 E CA -0.102 56.266 56.400 -0.053 0.000 1.678 216 E CB 0.259 29.914 29.700 -0.075 0.000 2.013 216 E HN 0.162 nan 8.360 nan 0.000 1.011 217 L N 3.345 124.448 121.223 -0.199 0.000 2.415 217 L HA 0.200 4.540 4.340 -0.000 0.000 0.269 217 L C 0.765 177.452 176.870 -0.305 0.000 1.244 217 L CA 0.747 55.355 54.840 -0.388 0.000 1.113 217 L CB 0.447 42.009 42.059 -0.828 0.000 1.352 217 L HN 0.378 nan 8.230 nan 0.000 0.433 218 Q N 0.794 120.578 119.800 -0.027 0.000 7.950 218 Q HA -0.171 4.169 4.340 -0.000 0.000 0.369 218 Q C 1.068 177.117 176.000 0.081 0.000 0.943 218 Q CA 0.608 56.484 55.803 0.123 0.000 0.540 218 Q CB -0.527 28.313 28.738 0.171 0.000 0.158 218 Q HN 0.632 nan 8.270 nan 0.000 0.899 219 E N 0.783 121.008 120.200 0.043 0.000 2.338 219 E HA -0.043 4.307 4.350 -0.000 0.000 0.197 219 E C 1.503 178.129 176.600 0.043 0.000 1.007 219 E CA 0.924 57.348 56.400 0.040 0.000 0.849 219 E CB 0.286 29.996 29.700 0.018 0.000 0.774 219 E HN 0.398 nan 8.360 nan 0.000 0.506 220 L N 0.155 121.399 121.223 0.034 0.000 2.470 220 L HA 0.059 4.399 4.340 -0.000 0.000 0.219 220 L C 1.826 178.746 176.870 0.084 0.000 1.071 220 L CA 0.245 55.108 54.840 0.039 0.000 0.850 220 L CB -0.229 41.831 42.059 0.001 0.000 1.040 220 L HN 0.287 nan 8.230 nan 0.000 0.475 221 L N 0.629 121.908 121.223 0.093 0.000 2.610 221 L HA -0.006 4.334 4.340 -0.000 0.000 0.232 221 L C 1.535 178.468 176.870 0.106 0.000 1.149 221 L CA 0.963 55.870 54.840 0.112 0.000 0.872 221 L CB -1.156 40.990 42.059 0.145 0.000 0.992 221 L HN 0.362 nan 8.230 nan 0.000 0.447 222 T N -3.812 110.808 114.554 0.110 0.000 3.258 222 T HA 0.194 4.544 4.350 -0.000 0.000 0.263 222 T C 0.328 175.098 174.700 0.117 0.000 0.983 222 T CA -0.306 61.848 62.100 0.090 0.000 0.907 222 T CB 0.059 68.972 68.868 0.076 0.000 1.096 222 T HN 0.208 nan 8.240 nan 0.000 0.556 223 H N 0.000 119.088 119.070 0.030 0.000 2.539 223 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 223 H CA 0.000 56.063 56.048 0.025 0.000 1.023 223 H CB 0.000 29.775 29.762 0.021 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496