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 1dj5_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNYIGYG PVLVALAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AHALGKTHLK NSGYEGPWGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLENG ITFPKDAPSP FIFKTLEEQG L 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.699 176.870 -0.285 0.000 1.165 4 L CA 0.000 54.725 54.840 -0.192 0.000 0.813 4 L CB 0.000 41.955 42.059 -0.174 0.000 0.961 5 V N 3.313 123.035 119.914 -0.320 0.000 2.459 5 V HA 0.489 4.353 4.120 -0.426 0.000 0.295 5 V C -0.531 175.276 176.094 -0.479 0.000 1.029 5 V CA -0.447 61.663 62.300 -0.318 0.000 0.874 5 V CB 1.900 33.616 31.823 -0.178 0.000 0.985 5 V HN 0.680 nan 8.190 nan 0.000 0.438 6 H N 2.238 121.094 119.070 -0.357 0.000 2.638 6 H HA 0.569 4.865 4.556 -0.434 0.000 0.317 6 H C -0.712 174.259 175.328 -0.595 0.000 1.006 6 H CA -0.651 54.961 56.048 -0.726 0.000 1.222 6 H CB 1.770 30.735 29.762 -1.329 0.000 1.419 6 H HN 0.468 nan 8.280 nan 0.000 0.489 7 V N 2.794 122.561 119.914 -0.245 0.000 2.394 7 V HA 0.363 4.227 4.120 -0.426 0.000 0.282 7 V C 0.524 176.591 176.094 -0.044 0.000 1.031 7 V CA -0.903 61.306 62.300 -0.152 0.000 0.881 7 V CB 1.175 32.955 31.823 -0.071 0.000 0.982 7 V HN 0.923 nan 8.190 nan 0.000 0.451 8 A N 3.962 126.671 122.820 -0.184 0.000 2.546 8 A HA 0.394 4.458 4.320 -0.426 0.000 0.243 8 A C 0.540 178.137 177.584 0.021 0.000 1.063 8 A CA 0.385 52.356 52.037 -0.110 0.000 0.757 8 A CB 0.207 18.980 19.000 -0.379 0.000 0.991 8 A HN 0.841 nan 8.150 nan 0.000 0.503 9 S N 2.736 118.481 115.700 0.075 0.000 2.733 9 S HA 0.430 4.644 4.470 -0.426 0.000 0.307 9 S C -0.330 174.330 174.600 0.100 0.000 1.127 9 S CA -0.616 57.633 58.200 0.083 0.000 1.097 9 S CB 0.304 63.562 63.200 0.096 0.000 1.003 9 S HN 0.717 nan 8.310 nan 0.000 0.477 10 V N 4.960 124.944 119.914 0.117 0.000 2.617 10 V HA 0.020 3.884 4.120 -0.426 0.000 0.304 10 V C 0.623 176.841 176.094 0.208 0.000 1.040 10 V CA 0.105 62.515 62.300 0.183 0.000 1.149 10 V CB -0.100 31.836 31.823 0.188 0.000 0.914 10 V HN 0.807 nan 8.190 nan 0.000 0.487 11 E N 3.439 123.828 120.200 0.314 0.000 2.529 11 E HA -0.003 4.091 4.350 -0.426 0.000 0.259 11 E C 0.288 176.976 176.600 0.148 0.000 0.966 11 E CA 0.281 56.847 56.400 0.275 0.000 0.937 11 E CB 0.176 30.146 29.700 0.451 0.000 0.923 11 E HN 0.494 nan 8.360 nan 0.000 0.468 12 K N 1.960 122.418 120.400 0.095 0.000 2.453 12 K HA 0.055 4.120 4.320 -0.426 0.000 0.280 12 K C 0.847 177.433 176.600 -0.023 0.000 1.045 12 K CA 0.941 57.255 56.287 0.044 0.000 1.059 12 K CB -0.095 32.429 32.500 0.039 0.000 0.901 12 K HN 0.741 nan 8.250 nan 0.000 0.475 13 G N 3.477 112.268 108.800 -0.015 0.000 2.168 13 G HA2 -0.252 3.452 3.960 -0.426 0.000 0.263 13 G HA3 -0.252 3.452 3.960 -0.426 0.000 0.263 13 G C -0.147 174.690 174.900 -0.105 0.000 0.977 13 G CA 0.001 45.071 45.100 -0.051 0.000 0.659 13 G HN 0.551 nan 8.290 nan 0.000 0.533 14 R N 0.529 120.964 120.500 -0.108 0.000 2.457 14 R HA 0.728 4.813 4.340 -0.426 0.000 0.284 14 R C 0.610 176.949 176.300 0.066 0.000 1.024 14 R CA 0.385 56.353 56.100 -0.219 0.000 1.025 14 R CB 1.461 31.464 30.300 -0.495 0.000 1.063 14 R HN 0.695 nan 8.270 nan 0.000 0.493 15 S N 0.171 115.891 115.700 0.033 0.000 2.851 15 S HA 0.190 4.405 4.470 -0.426 0.000 0.317 15 S C 0.971 175.683 174.600 0.187 0.000 1.144 15 S CA -0.807 57.521 58.200 0.214 0.000 0.862 15 S CB 0.524 63.801 63.200 0.129 0.000 1.259 15 S HN 0.700 nan 8.310 nan 0.000 0.564 16 Y N 1.605 121.825 120.300 -0.132 0.000 2.069 16 Y HA -0.265 4.029 4.550 -0.427 0.000 0.278 16 Y C 2.082 177.917 175.900 -0.108 0.000 1.175 16 Y CA 2.696 60.483 58.100 -0.523 0.000 1.134 16 Y CB -0.484 37.699 38.460 -0.460 0.000 0.965 16 Y HN 0.779 nan 8.280 nan 0.000 0.498 17 E N 0.428 120.575 120.200 -0.089 0.000 2.153 17 E HA -0.189 3.905 4.350 -0.426 0.000 0.194 17 E C 1.796 178.290 176.600 -0.178 0.000 0.988 17 E CA 1.500 57.812 56.400 -0.147 0.000 0.811 17 E CB -0.335 29.357 29.700 -0.013 0.000 0.746 17 E HN 0.600 nan 8.360 nan 0.000 0.466 18 D N -0.281 120.003 120.400 -0.193 0.000 2.117 18 D HA -0.124 4.261 4.640 -0.426 0.000 0.197 18 D C 1.672 177.829 176.300 -0.238 0.000 0.987 18 D CA 0.930 54.770 54.000 -0.266 0.000 0.829 18 D CB -0.226 40.208 40.800 -0.610 0.000 0.961 18 D HN 0.245 nan 8.370 nan 0.000 0.460 19 F N 0.812 120.739 119.950 -0.038 0.000 2.325 19 F HA -0.094 4.178 4.527 -0.424 0.000 0.299 19 F C 2.640 178.093 175.800 -0.578 0.000 1.090 19 F CA 0.399 58.327 58.000 -0.119 0.000 1.392 19 F CB -0.130 39.020 39.000 0.249 0.000 1.053 19 F HN -0.138 nan 8.300 nan 0.000 0.521 20 Q N 1.214 120.780 119.800 -0.390 0.000 2.170 20 Q HA -0.183 3.902 4.340 -0.426 0.000 0.203 20 Q C 1.793 177.585 176.000 -0.347 0.000 0.976 20 Q CA 1.686 57.179 55.803 -0.516 0.000 0.858 20 Q CB -0.138 28.339 28.738 -0.435 0.000 0.907 20 Q HN 0.267 nan 8.270 nan 0.000 0.433 21 K N -1.039 119.192 120.400 -0.283 0.000 2.057 21 K HA -0.078 3.986 4.320 -0.426 0.000 0.206 21 K C 1.934 178.234 176.600 -0.500 0.000 1.050 21 K CA 1.421 57.572 56.287 -0.227 0.000 0.935 21 K CB -0.061 32.406 32.500 -0.056 0.000 0.715 21 K HN 0.052 nan 8.250 nan 0.000 0.439 22 V N 0.593 120.013 119.914 -0.822 0.000 2.343 22 V HA -0.277 3.587 4.120 -0.426 0.000 0.247 22 V C 1.993 177.755 176.094 -0.553 0.000 1.051 22 V CA 1.684 63.369 62.300 -1.024 0.000 1.036 22 V CB -0.651 30.622 31.823 -0.917 0.000 0.654 22 V HN 0.280 nan 8.190 nan 0.000 0.451 23 Y N 1.814 121.718 120.300 -0.661 0.000 2.040 23 Y HA -0.355 3.939 4.550 -0.427 0.000 0.275 23 Y C 2.474 178.178 175.900 -0.326 0.000 1.171 23 Y CA 2.492 60.259 58.100 -0.554 0.000 1.123 23 Y CB -0.541 37.471 38.460 -0.746 0.000 0.963 23 Y HN 0.322 nan 8.280 nan 0.000 0.493 24 N N -0.150 118.539 118.700 -0.019 0.000 2.149 24 N HA -0.229 4.255 4.740 -0.426 0.000 0.188 24 N C 1.943 177.416 175.510 -0.061 0.000 1.019 24 N CA 0.748 53.808 53.050 0.017 0.000 0.857 24 N CB -0.338 38.168 38.487 0.032 0.000 0.997 24 N HN 0.510 nan 8.380 nan 0.000 0.426 25 A N 1.353 124.127 122.820 -0.077 0.000 1.898 25 A HA -0.088 3.976 4.320 -0.426 0.000 0.216 25 A C 2.130 179.652 177.584 -0.102 0.000 1.181 25 A CA 0.955 52.978 52.037 -0.024 0.000 0.620 25 A CB -0.562 18.533 19.000 0.159 0.000 0.819 25 A HN 0.165 nan 8.150 nan 0.000 0.442 26 I N -0.132 120.339 120.570 -0.165 0.000 2.226 26 I HA -0.296 3.619 4.170 -0.426 0.000 0.245 26 I C 2.945 179.021 176.117 -0.068 0.000 1.100 26 I CA 1.146 62.382 61.300 -0.108 0.000 1.374 26 I CB -0.280 37.614 38.000 -0.176 0.000 1.057 26 I HN 0.352 nan 8.210 nan 0.000 0.413 27 A N 0.462 123.160 122.820 -0.204 0.000 1.898 27 A HA -0.151 3.913 4.320 -0.426 0.000 0.216 27 A C 2.174 179.733 177.584 -0.042 0.000 1.181 27 A CA 1.294 53.227 52.037 -0.174 0.000 0.620 27 A CB -0.620 18.222 19.000 -0.263 0.000 0.819 27 A HN 0.276 nan 8.150 nan 0.000 0.442 28 L N -0.056 121.147 121.223 -0.034 0.000 2.017 28 L HA -0.105 3.979 4.340 -0.426 0.000 0.208 28 L C 2.344 179.215 176.870 0.001 0.000 1.073 28 L CA 2.233 57.068 54.840 -0.008 0.000 0.745 28 L CB -0.970 41.079 42.059 -0.016 0.000 0.894 28 L HN 0.487 nan 8.230 nan 0.000 0.432 29 K N -0.728 119.657 120.400 -0.025 0.000 2.148 29 K HA -0.130 3.934 4.320 -0.426 0.000 0.204 29 K C 2.185 178.899 176.600 0.191 0.000 1.050 29 K CA 0.824 57.082 56.287 -0.048 0.000 0.942 29 K CB 0.006 32.281 32.500 -0.376 0.000 0.724 29 K HN 0.230 nan 8.250 nan 0.000 0.446 30 L N 0.233 121.623 121.223 0.278 0.000 2.046 30 L HA -0.184 3.900 4.340 -0.426 0.000 0.208 30 L C 2.672 179.632 176.870 0.151 0.000 1.077 30 L CA 1.214 56.190 54.840 0.226 0.000 0.747 30 L CB -0.306 41.797 42.059 0.074 0.000 0.896 30 L HN 0.174 nan 8.230 nan 0.000 0.432 31 R N 0.120 120.679 120.500 0.099 0.000 2.083 31 R HA -0.240 3.845 4.340 -0.426 0.000 0.237 31 R C 2.270 178.629 176.300 0.098 0.000 1.137 31 R CA 1.946 58.096 56.100 0.084 0.000 0.951 31 R CB -0.145 30.189 30.300 0.057 0.000 0.851 31 R HN 0.335 nan 8.270 nan 0.000 0.434 32 E N -0.288 119.967 120.200 0.091 0.000 2.072 32 E HA -0.130 3.964 4.350 -0.426 0.000 0.190 32 E C -0.096 176.574 176.600 0.117 0.000 0.982 32 E CA 1.086 57.535 56.400 0.081 0.000 0.803 32 E CB 0.182 29.903 29.700 0.035 0.000 0.755 32 E HN 0.247 nan 8.360 nan 0.000 0.453 33 D N 1.304 121.811 120.400 0.178 0.000 3.110 33 D HA -0.029 4.355 4.640 -0.426 0.000 0.254 33 D C 0.018 176.465 176.300 0.245 0.000 1.283 33 D CA 0.078 54.226 54.000 0.246 0.000 0.944 33 D CB 0.340 41.372 40.800 0.385 0.000 1.066 33 D HN 0.314 nan 8.370 nan 0.000 0.496 34 D N 0.189 120.679 120.400 0.151 0.000 2.317 34 D HA -0.168 4.216 4.640 -0.426 0.000 0.211 34 D C 1.409 177.676 176.300 -0.056 0.000 0.966 34 D CA 0.475 54.550 54.000 0.126 0.000 0.876 34 D CB 0.204 41.117 40.800 0.188 0.000 0.927 34 D HN 0.287 nan 8.370 nan 0.000 0.519 35 E N 0.774 120.801 120.200 -0.288 0.000 2.285 35 E HA -0.158 3.936 4.350 -0.426 0.000 0.194 35 E C 0.568 176.813 176.600 -0.592 0.000 0.997 35 E CA -0.301 55.500 56.400 -0.999 0.000 0.845 35 E CB -1.293 28.026 29.700 -0.634 0.000 0.782 35 E HN 0.468 nan 8.360 nan 0.000 0.491 36 Y N 2.912 122.993 120.300 -0.364 0.000 2.805 36 Y HA -0.010 4.284 4.550 -0.427 0.000 0.337 36 Y C 0.229 175.938 175.900 -0.318 0.000 1.252 36 Y CA 1.034 58.906 58.100 -0.381 0.000 1.515 36 Y CB 0.264 38.272 38.460 -0.752 0.000 1.305 36 Y HN -0.007 nan 8.280 nan 0.000 0.600 37 D N 4.558 124.287 120.400 -1.119 0.000 2.735 37 D HA -0.328 4.056 4.640 -0.426 0.000 0.235 37 D C -0.375 175.746 176.300 -0.298 0.000 1.175 37 D CA 1.778 55.331 54.000 -0.747 0.000 0.683 37 D CB -1.542 38.773 40.800 -0.809 0.000 1.008 37 D HN 0.888 nan 8.370 nan 0.000 0.416 38 N N -0.282 118.294 118.700 -0.207 0.000 2.740 38 N HA -0.302 4.182 4.740 -0.426 0.000 0.248 38 N C -0.167 175.423 175.510 0.134 0.000 1.062 38 N CA 0.705 53.754 53.050 -0.001 0.000 0.704 38 N CB -1.311 37.190 38.487 0.023 0.000 0.968 38 N HN 0.550 nan 8.380 nan 0.000 0.547 39 Y N -3.828 116.451 120.300 -0.034 0.000 4.729 39 Y HA -0.318 3.976 4.550 -0.426 0.000 0.239 39 Y C 1.366 177.276 175.900 0.016 0.000 1.043 39 Y CA 0.850 58.954 58.100 0.007 0.000 2.045 39 Y CB -1.778 36.690 38.460 0.014 0.000 1.599 39 Y HN 0.441 nan 8.280 nan 0.000 0.655 40 I N -0.237 120.364 120.570 0.052 0.000 2.617 40 I HA 0.063 3.977 4.170 -0.426 0.000 0.256 40 I C 1.708 177.870 176.117 0.075 0.000 1.167 40 I CA 1.182 62.521 61.300 0.065 0.000 1.469 40 I CB -0.407 37.617 38.000 0.041 0.000 1.098 40 I HN 0.517 nan 8.210 nan 0.000 0.436 41 G N -0.037 108.799 108.800 0.059 0.000 2.757 41 G HA2 -0.290 3.414 3.960 -0.426 0.000 0.638 41 G HA3 -0.290 3.414 3.960 -0.426 0.000 0.638 41 G C -0.330 174.619 174.900 0.082 0.000 1.344 41 G CA -0.401 44.758 45.100 0.097 0.000 0.855 41 G HN 0.131 nan 8.290 nan 0.000 0.537 42 Y N 1.629 121.898 120.300 -0.052 0.000 2.466 42 Y HA 0.294 4.588 4.550 -0.427 0.000 0.272 42 Y C 2.633 178.361 175.900 -0.287 0.000 1.169 42 Y CA 1.234 59.155 58.100 -0.298 0.000 1.285 42 Y CB 0.293 38.270 38.460 -0.804 0.000 1.078 42 Y HN 0.797 nan 8.280 nan 0.000 0.523 43 G N 1.565 110.344 108.800 -0.036 0.000 2.480 43 G HA2 -0.238 3.466 3.960 -0.426 0.000 0.216 43 G HA3 -0.238 3.466 3.960 -0.426 0.000 0.216 43 G C -0.566 174.327 174.900 -0.013 0.000 1.200 43 G CA 0.868 45.938 45.100 -0.050 0.000 0.782 43 G HN 0.265 nan 8.290 nan 0.000 0.554 44 P HA -0.083 nan 4.420 nan 0.000 0.215 44 P C 2.151 179.500 177.300 0.082 0.000 1.157 44 P CA 0.941 64.083 63.100 0.071 0.000 0.868 44 P CB -0.183 31.585 31.700 0.113 0.000 0.788 45 V N -0.650 119.315 119.914 0.085 0.000 2.515 45 V HA -0.192 3.673 4.120 -0.426 0.000 0.250 45 V C 2.084 178.191 176.094 0.022 0.000 1.058 45 V CA 1.516 63.863 62.300 0.079 0.000 1.064 45 V CB -1.090 30.792 31.823 0.099 0.000 0.675 45 V HN 0.005 nan 8.190 nan 0.000 0.461 46 L N -0.065 121.139 121.223 -0.032 0.000 2.046 46 L HA -0.109 3.975 4.340 -0.426 0.000 0.208 46 L C 2.675 179.576 176.870 0.052 0.000 1.077 46 L CA 1.957 56.768 54.840 -0.049 0.000 0.747 46 L CB -0.782 41.189 42.059 -0.146 0.000 0.896 46 L HN 0.472 nan 8.230 nan 0.000 0.432 47 V N -1.354 118.610 119.914 0.083 0.000 2.667 47 V HA -0.084 3.780 4.120 -0.426 0.000 0.252 47 V C 2.454 178.709 176.094 0.269 0.000 1.065 47 V CA 1.502 63.923 62.300 0.201 0.000 1.083 47 V CB -0.337 31.554 31.823 0.113 0.000 0.692 47 V HN 0.294 nan 8.190 nan 0.000 0.468 48 A N 0.412 123.345 122.820 0.189 0.000 1.930 48 A HA -0.067 3.997 4.320 -0.426 0.000 0.217 48 A C 2.124 179.747 177.584 0.066 0.000 1.175 48 A CA 1.981 54.141 52.037 0.204 0.000 0.627 48 A CB -0.657 18.410 19.000 0.113 0.000 0.815 48 A HN 0.653 nan 8.150 nan 0.000 0.443 49 L N -0.200 121.026 121.223 0.004 0.000 2.056 49 L HA -0.012 4.073 4.340 -0.426 0.000 0.207 49 L C 2.614 179.460 176.870 -0.041 0.000 1.078 49 L CA 2.182 56.945 54.840 -0.129 0.000 0.749 49 L CB -0.749 41.183 42.059 -0.211 0.000 0.901 49 L HN 0.310 nan 8.230 nan 0.000 0.433 50 A N -0.517 122.372 122.820 0.114 0.000 2.019 50 A HA -0.250 3.814 4.320 -0.426 0.000 0.219 50 A C 2.231 179.964 177.584 0.249 0.000 1.164 50 A CA 1.580 53.723 52.037 0.176 0.000 0.644 50 A CB -1.272 17.868 19.000 0.233 0.000 0.805 50 A HN 0.837 nan 8.150 nan 0.000 0.449 51 W N -0.384 121.025 121.300 0.182 0.000 2.443 51 W HA -0.121 4.274 4.660 -0.442 0.000 0.296 51 W C 1.672 178.366 176.519 0.293 0.000 1.202 51 W CA 1.450 58.941 57.345 0.244 0.000 1.312 51 W CB -0.579 29.064 29.460 0.306 0.000 1.120 51 W HN 0.565 nan 8.180 nan 0.000 0.536 52 H N 1.062 119.905 119.070 -0.378 0.000 2.462 52 H HA -0.119 4.184 4.556 -0.421 0.000 0.292 52 H C 2.207 177.391 175.328 -0.240 0.000 1.049 52 H CA 1.641 57.367 56.048 -0.537 0.000 1.334 52 H CB 0.210 29.746 29.762 -0.377 0.000 1.404 52 H HN 0.257 nan 8.280 nan 0.000 0.544 53 I N -1.489 119.073 120.570 -0.014 0.000 2.761 53 I HA -0.047 3.868 4.170 -0.426 0.000 0.261 53 I C 1.845 178.018 176.117 0.095 0.000 1.198 53 I CA 0.931 62.257 61.300 0.044 0.000 1.482 53 I CB 0.045 38.074 38.000 0.048 0.000 1.100 53 I HN -0.086 nan 8.210 nan 0.000 0.445 54 S N 1.296 117.053 115.700 0.096 0.000 2.458 54 S HA 0.174 4.388 4.470 -0.426 0.000 0.223 54 S C 1.994 176.686 174.600 0.154 0.000 1.019 54 S CA 0.678 58.950 58.200 0.120 0.000 0.937 54 S CB -0.526 62.747 63.200 0.121 0.000 0.788 54 S HN 0.666 nan 8.310 nan 0.000 0.511 55 G N 2.041 110.874 108.800 0.055 0.000 2.679 55 G HA2 -0.103 3.601 3.960 -0.426 0.000 0.212 55 G HA3 -0.103 3.601 3.960 -0.426 0.000 0.212 55 G C 1.394 176.312 174.900 0.030 0.000 1.137 55 G CA 1.236 46.335 45.100 -0.001 0.000 0.787 55 G HN 0.614 nan 8.290 nan 0.000 0.534 56 T N -3.576 111.009 114.554 0.053 0.000 3.085 56 T HA -0.039 4.055 4.350 -0.426 0.000 0.263 56 T C 0.979 175.774 174.700 0.157 0.000 1.127 56 T CA -0.535 61.610 62.100 0.075 0.000 1.103 56 T CB -0.125 68.790 68.868 0.080 0.000 0.921 56 T HN 0.176 nan 8.240 nan 0.000 0.510 57 W N 3.207 124.512 121.300 0.009 0.000 2.293 57 W HA 0.322 4.976 4.660 -0.010 0.000 0.342 57 W C -0.419 176.090 176.519 -0.017 0.000 1.274 57 W CA -0.315 57.040 57.345 0.015 0.000 1.290 57 W CB 0.156 29.632 29.460 0.027 0.000 1.176 57 W HN 0.082 nan 8.180 nan 0.000 0.570 58 D N 4.893 124.967 120.400 -0.543 0.000 2.505 58 D HA 0.082 4.466 4.640 -0.426 0.000 0.250 58 D C 0.929 176.525 176.300 -1.174 0.000 1.164 58 D CA -0.444 53.159 54.000 -0.662 0.000 0.870 58 D CB 1.190 41.831 40.800 -0.265 0.000 1.160 58 D HN 0.552 nan 8.370 nan 0.000 0.549 59 K N 2.652 122.147 120.400 -1.509 0.000 2.360 59 K HA -0.149 3.915 4.320 -0.426 0.000 0.201 59 K C 0.509 176.682 176.600 -0.712 0.000 1.046 59 K CA 1.160 56.542 56.287 -1.509 0.000 0.945 59 K CB -0.095 31.723 32.500 -1.136 0.000 0.750 59 K HN 0.396 nan 8.250 nan 0.000 0.464 60 H N 1.195 120.006 119.070 -0.431 0.000 2.403 60 H HA -0.036 4.211 4.556 -0.515 0.000 0.298 60 H C 0.751 175.970 175.328 -0.182 0.000 1.059 60 H CA 1.630 57.534 56.048 -0.239 0.000 1.363 60 H CB 0.197 29.845 29.762 -0.189 0.000 1.410 60 H HN 0.643 nan 8.280 nan 0.000 0.528 61 D N -2.146 118.204 120.400 -0.083 0.000 2.527 61 D HA 0.029 4.414 4.640 -0.426 0.000 0.224 61 D C 0.082 176.353 176.300 -0.049 0.000 1.217 61 D CA -0.217 53.751 54.000 -0.053 0.000 0.819 61 D CB -0.372 40.406 40.800 -0.037 0.000 1.061 61 D HN 0.069 nan 8.370 nan 0.000 0.515 62 N N 0.686 119.338 118.700 -0.080 0.000 2.725 62 N HA -0.187 4.298 4.740 -0.426 0.000 0.249 62 N C -0.638 174.967 175.510 0.159 0.000 1.103 62 N CA 1.254 54.371 53.050 0.111 0.000 0.707 62 N CB -1.718 36.852 38.487 0.137 0.000 1.043 62 N HN 0.568 nan 8.380 nan 0.000 0.553 63 T N -3.058 111.531 114.554 0.059 0.000 2.788 63 T HA 0.609 4.703 4.350 -0.426 0.000 0.287 63 T C 1.373 176.196 174.700 0.206 0.000 1.007 63 T CA 0.108 62.280 62.100 0.119 0.000 1.005 63 T CB 1.253 70.149 68.868 0.046 0.000 1.012 63 T HN 1.063 nan 8.240 nan 0.000 0.530 64 G N -0.090 108.838 108.800 0.214 0.000 2.641 64 G HA2 0.329 4.033 3.960 -0.426 0.000 0.254 64 G HA3 0.329 4.033 3.960 -0.426 0.000 0.254 64 G C 0.339 175.445 174.900 0.344 0.000 1.315 64 G CA -0.010 45.235 45.100 0.241 0.000 0.907 64 G HN 2.733 nan 8.290 nan 0.000 0.572 65 G N -3.095 105.893 108.800 0.313 0.000 2.663 65 G HA2 0.346 4.050 3.960 -0.426 0.000 0.686 65 G HA3 0.346 4.050 3.960 -0.426 0.000 0.686 65 G C 1.087 176.080 174.900 0.156 0.000 1.288 65 G CA 1.042 46.276 45.100 0.224 0.000 0.836 65 G HN 2.462 nan 8.290 nan 0.000 0.584 66 S N -1.110 114.647 115.700 0.096 0.000 2.461 66 S HA -0.059 4.155 4.470 -0.426 0.000 0.228 66 S C 1.902 176.570 174.600 0.113 0.000 1.005 66 S CA 1.735 60.007 58.200 0.121 0.000 0.942 66 S CB -0.286 62.967 63.200 0.088 0.000 0.776 66 S HN 1.344 nan 8.310 nan 0.000 0.514 67 Y N 2.845 123.107 120.300 -0.064 0.000 2.114 67 Y HA -0.048 4.246 4.550 -0.426 0.000 0.282 67 Y C 2.420 178.253 175.900 -0.112 0.000 1.165 67 Y CA 1.643 59.657 58.100 -0.143 0.000 1.148 67 Y CB -0.947 37.331 38.460 -0.303 0.000 0.972 67 Y HN 0.353 nan 8.280 nan 0.000 0.504 68 G N -1.420 107.414 108.800 0.057 0.000 2.534 68 G HA2 0.106 3.811 3.960 -0.426 0.000 0.217 68 G HA3 0.106 3.811 3.960 -0.426 0.000 0.217 68 G C 1.376 176.331 174.900 0.092 0.000 1.128 68 G CA 0.488 45.621 45.100 0.055 0.000 0.784 68 G HN 0.966 nan 8.290 nan 0.000 0.542 69 G N -0.216 108.666 108.800 0.137 0.000 2.153 69 G HA2 -0.320 3.384 3.960 -0.426 0.000 0.252 69 G HA3 -0.320 3.384 3.960 -0.426 0.000 0.252 69 G C 1.221 176.314 174.900 0.321 0.000 0.994 69 G CA 1.507 46.736 45.100 0.215 0.000 0.698 69 G HN 1.178 nan 8.290 nan 0.000 0.521 70 T N -3.055 111.697 114.554 0.330 0.000 3.072 70 T HA -0.036 4.058 4.350 -0.426 0.000 0.266 70 T C 1.785 176.675 174.700 0.317 0.000 1.127 70 T CA 1.379 63.710 62.100 0.384 0.000 1.107 70 T CB -0.181 68.906 68.868 0.366 0.000 0.910 70 T HN 0.717 nan 8.240 nan 0.000 0.513 71 Y N 3.331 123.758 120.300 0.210 0.000 2.315 71 Y HA -0.201 4.091 4.550 -0.430 0.000 0.288 71 Y C 2.502 178.442 175.900 0.068 0.000 1.154 71 Y CA 1.502 59.657 58.100 0.091 0.000 1.229 71 Y CB -0.253 38.150 38.460 -0.095 0.000 0.980 71 Y HN 0.274 nan 8.280 nan 0.000 0.540 72 R N -0.538 119.989 120.500 0.045 0.000 2.285 72 R HA -0.064 4.020 4.340 -0.426 0.000 0.213 72 R C -0.346 175.803 176.300 -0.251 0.000 1.068 72 R CA 0.383 56.375 56.100 -0.180 0.000 1.004 72 R CB -0.889 29.373 30.300 -0.064 0.000 0.873 72 R HN 0.264 nan 8.270 nan 0.000 0.467 73 F N 2.366 122.343 119.950 0.046 0.000 2.379 73 F HA 0.193 4.462 4.527 -0.430 0.000 0.332 73 F C 1.806 177.289 175.800 -0.530 0.000 1.096 73 F CA -1.014 56.937 58.000 -0.083 0.000 1.105 73 F CB 1.455 40.415 39.000 -0.067 0.000 1.189 73 F HN -0.145 nan 8.300 nan 0.000 0.515 74 K N 2.485 122.558 120.400 -0.545 0.000 2.103 74 K HA -0.230 3.834 4.320 -0.426 0.000 0.207 74 K C 1.704 177.762 176.600 -0.904 0.000 1.048 74 K CA 1.887 57.310 56.287 -1.440 0.000 0.930 74 K CB -0.256 31.860 32.500 -0.639 0.000 0.716 74 K HN 0.713 nan 8.250 nan 0.000 0.444 75 K N 1.082 121.236 120.400 -0.409 0.000 2.103 75 K HA -0.216 3.848 4.320 -0.426 0.000 0.207 75 K C 2.129 178.585 176.600 -0.239 0.000 1.048 75 K CA 1.974 58.108 56.287 -0.255 0.000 0.930 75 K CB -0.013 32.407 32.500 -0.134 0.000 0.716 75 K HN 0.418 nan 8.250 nan 0.000 0.444 76 E N -0.380 119.681 120.200 -0.233 0.000 2.190 76 E HA -0.097 3.998 4.350 -0.426 0.000 0.191 76 E C 1.728 178.228 176.600 -0.167 0.000 0.978 76 E CA 0.561 56.889 56.400 -0.119 0.000 0.839 76 E CB -0.082 29.625 29.700 0.011 0.000 0.787 76 E HN 0.490 nan 8.360 nan 0.000 0.473 77 F N -0.680 119.054 119.950 -0.360 0.000 2.558 77 F HA 0.225 4.497 4.527 -0.426 0.000 0.298 77 F C 1.367 177.060 175.800 -0.178 0.000 1.119 77 F CA 0.223 57.916 58.000 -0.513 0.000 1.451 77 F CB -0.295 38.135 39.000 -0.950 0.000 1.091 77 F HN -0.125 nan 8.300 nan 0.000 0.563 78 N N 0.194 118.780 118.700 -0.190 0.000 2.461 78 N HA -0.108 4.377 4.740 -0.426 0.000 0.188 78 N C -0.055 175.448 175.510 -0.012 0.000 1.134 78 N CA -0.092 52.922 53.050 -0.060 0.000 0.878 78 N CB -0.167 38.215 38.487 -0.175 0.000 0.972 78 N HN 0.147 nan 8.380 nan 0.000 0.456 79 D N 1.271 121.669 120.400 -0.004 0.000 2.472 79 D HA -0.014 4.370 4.640 -0.426 0.000 0.248 79 D C -1.526 174.813 176.300 0.064 0.000 1.174 79 D CA -1.719 52.295 54.000 0.024 0.000 0.883 79 D CB 1.122 41.940 40.800 0.030 0.000 1.149 79 D HN 0.048 nan 8.370 nan 0.000 0.488 80 P HA -0.139 nan 4.420 nan 0.000 0.217 80 P C 1.223 178.584 177.300 0.102 0.000 1.151 80 P CA 1.111 64.254 63.100 0.072 0.000 0.849 80 P CB 0.217 31.950 31.700 0.055 0.000 0.787 81 S N -1.109 114.642 115.700 0.085 0.000 2.469 81 S HA -0.090 4.124 4.470 -0.426 0.000 0.238 81 S C 1.271 175.996 174.600 0.209 0.000 0.998 81 S CA 1.002 59.264 58.200 0.103 0.000 0.957 81 S CB -0.747 62.433 63.200 -0.032 0.000 0.764 81 S HN 0.235 nan 8.310 nan 0.000 0.514 82 N N 1.134 119.953 118.700 0.199 0.000 2.251 82 N HA 0.310 4.795 4.740 -0.426 0.000 0.217 82 N C -0.088 175.557 175.510 0.225 0.000 1.124 82 N CA -0.039 53.180 53.050 0.281 0.000 0.843 82 N CB 0.277 38.954 38.487 0.316 0.000 1.024 82 N HN 0.285 nan 8.380 nan 0.000 0.501 83 A N -0.202 122.726 122.820 0.180 0.000 2.520 83 A HA 0.467 4.531 4.320 -0.426 0.000 0.245 83 A C 1.486 179.148 177.584 0.130 0.000 1.072 83 A CA 0.848 52.971 52.037 0.144 0.000 0.761 83 A CB -0.217 18.854 19.000 0.119 0.000 1.004 83 A HN 0.441 nan 8.150 nan 0.000 0.499 84 G N 1.018 109.882 108.800 0.107 0.000 2.317 84 G HA2 -0.262 3.442 3.960 -0.426 0.000 0.227 84 G HA3 -0.262 3.442 3.960 -0.426 0.000 0.227 84 G C 0.863 175.826 174.900 0.105 0.000 1.042 84 G CA 0.372 45.516 45.100 0.074 0.000 0.623 84 G HN 0.815 nan 8.290 nan 0.000 0.509 85 L N 0.906 122.209 121.223 0.133 0.000 2.465 85 L HA 0.033 4.117 4.340 -0.426 0.000 0.224 85 L C 2.778 179.750 176.870 0.170 0.000 1.145 85 L CA 1.428 56.334 54.840 0.110 0.000 0.834 85 L CB -0.367 41.723 42.059 0.052 0.000 0.944 85 L HN 0.321 nan 8.230 nan 0.000 0.451 86 Q N 0.034 119.954 119.800 0.200 0.000 2.308 86 Q HA -0.178 3.906 4.340 -0.426 0.000 0.209 86 Q C 1.850 177.964 176.000 0.190 0.000 0.985 86 Q CA 1.181 57.091 55.803 0.178 0.000 0.881 86 Q CB -0.260 28.526 28.738 0.080 0.000 0.917 86 Q HN 0.494 nan 8.270 nan 0.000 0.443 87 N N -0.438 118.363 118.700 0.169 0.000 2.216 87 N HA -0.063 4.422 4.740 -0.426 0.000 0.183 87 N C 1.784 177.390 175.510 0.160 0.000 1.017 87 N CA 1.355 54.513 53.050 0.180 0.000 0.861 87 N CB -0.333 38.271 38.487 0.196 0.000 0.986 87 N HN 0.394 nan 8.380 nan 0.000 0.428 88 G N 0.400 109.270 108.800 0.117 0.000 2.402 88 G HA2 -0.216 3.489 3.960 -0.426 0.000 0.216 88 G HA3 -0.216 3.489 3.960 -0.426 0.000 0.216 88 G C 1.400 176.367 174.900 0.112 0.000 1.162 88 G CA 0.052 45.184 45.100 0.052 0.000 0.777 88 G HN 0.252 nan 8.290 nan 0.000 0.539 89 F N 1.403 121.360 119.950 0.012 0.000 2.095 89 F HA -0.041 4.230 4.527 -0.426 0.000 0.298 89 F C 2.732 178.571 175.800 0.065 0.000 1.104 89 F CA 1.941 59.983 58.000 0.070 0.000 1.232 89 F CB 0.043 39.131 39.000 0.147 0.000 0.987 89 F HN 0.026 nan 8.300 nan 0.000 0.475 90 K N -0.651 119.834 120.400 0.142 0.000 2.097 90 K HA -0.206 3.858 4.320 -0.426 0.000 0.206 90 K C 2.032 178.568 176.600 -0.106 0.000 1.049 90 K CA 1.679 57.972 56.287 0.010 0.000 0.933 90 K CB -0.582 31.961 32.500 0.072 0.000 0.717 90 K HN 0.329 nan 8.250 nan 0.000 0.442 91 F N 1.658 121.429 119.950 -0.300 0.000 2.095 91 F HA -0.205 4.067 4.527 -0.426 0.000 0.298 91 F C 1.643 177.241 175.800 -0.337 0.000 1.104 91 F CA 1.471 59.190 58.000 -0.469 0.000 1.232 91 F CB -0.076 38.502 39.000 -0.703 0.000 0.987 91 F HN -0.089 nan 8.300 nan 0.000 0.475 92 L N -0.213 120.970 121.223 -0.066 0.000 2.478 92 L HA -0.091 3.994 4.340 -0.426 0.000 0.223 92 L C 2.160 178.873 176.870 -0.262 0.000 1.140 92 L CA 0.651 55.410 54.840 -0.136 0.000 0.842 92 L CB -0.614 41.435 42.059 -0.017 0.000 0.953 92 L HN 0.223 nan 8.230 nan 0.000 0.452 93 E N 0.623 120.627 120.200 -0.325 0.000 2.051 93 E HA -0.190 3.904 4.350 -0.426 0.000 0.192 93 E C -0.592 175.882 176.600 -0.210 0.000 0.991 93 E CA 1.328 57.553 56.400 -0.292 0.000 0.799 93 E CB -0.636 28.897 29.700 -0.279 0.000 0.748 93 E HN 0.427 nan 8.360 nan 0.000 0.449 94 P HA -0.138 nan 4.420 nan 0.000 0.222 94 P C 1.205 178.389 177.300 -0.193 0.000 1.147 94 P CA 1.190 64.159 63.100 -0.219 0.000 0.790 94 P CB 0.006 31.545 31.700 -0.269 0.000 0.780 95 I N -1.104 119.347 120.570 -0.198 0.000 2.406 95 I HA -0.156 3.759 4.170 -0.426 0.000 0.249 95 I C 2.775 178.889 176.117 -0.006 0.000 1.122 95 I CA 1.006 62.249 61.300 -0.094 0.000 1.431 95 I CB -0.802 37.113 38.000 -0.141 0.000 1.087 95 I HN -0.005 nan 8.210 nan 0.000 0.424 96 H N 0.350 119.313 119.070 -0.179 0.000 2.387 96 H HA -0.209 4.091 4.556 -0.426 0.000 0.299 96 H C 2.523 177.738 175.328 -0.188 0.000 1.090 96 H CA 1.369 57.299 56.048 -0.196 0.000 1.332 96 H CB 0.318 29.950 29.762 -0.217 0.000 1.386 96 H HN 0.009 nan 8.280 nan 0.000 0.516 97 K N 0.985 121.339 120.400 -0.075 0.000 2.057 97 K HA -0.167 3.897 4.320 -0.426 0.000 0.207 97 K C 1.934 178.417 176.600 -0.195 0.000 1.049 97 K CA 1.878 58.077 56.287 -0.147 0.000 0.931 97 K CB -0.216 32.196 32.500 -0.146 0.000 0.714 97 K HN 0.637 nan 8.250 nan 0.000 0.440 98 E N -1.838 118.210 120.200 -0.254 0.000 2.208 98 E HA -0.034 4.061 4.350 -0.426 0.000 0.193 98 E C -0.393 175.776 176.600 -0.718 0.000 0.988 98 E CA 0.819 56.913 56.400 -0.509 0.000 0.828 98 E CB 0.122 29.436 29.700 -0.645 0.000 0.763 98 E HN 0.559 nan 8.360 nan 0.000 0.478 99 F N -0.232 119.564 119.950 -0.256 0.000 2.622 99 F HA 0.339 4.610 4.527 -0.426 0.000 0.338 99 F C -2.179 173.267 175.800 -0.591 0.000 1.334 99 F CA -2.050 55.639 58.000 -0.520 0.000 1.179 99 F CB 1.718 40.283 39.000 -0.726 0.000 1.471 99 F HN -0.046 nan 8.300 nan 0.000 0.576 100 P HA -0.112 nan 4.420 nan 0.000 0.230 100 P C 1.490 178.762 177.300 -0.048 0.000 1.158 100 P CA 0.919 63.933 63.100 -0.143 0.000 0.769 100 P CB -0.073 31.571 31.700 -0.094 0.000 0.807 101 W N -1.014 120.339 121.300 0.088 0.000 2.678 101 W HA 0.193 4.596 4.660 -0.427 0.000 0.256 101 W C 0.519 177.107 176.519 0.116 0.000 1.280 101 W CA -0.398 56.991 57.345 0.074 0.000 1.345 101 W CB -1.170 28.315 29.460 0.041 0.000 1.118 101 W HN -0.081 nan 8.180 nan 0.000 0.629 102 I N 3.670 124.104 120.570 -0.226 0.000 2.638 102 I HA 0.043 3.958 4.170 -0.426 0.000 0.286 102 I C 1.183 177.357 176.117 0.095 0.000 1.088 102 I CA -0.101 61.163 61.300 -0.060 0.000 1.397 102 I CB 1.167 38.897 38.000 -0.449 0.000 1.414 102 I HN -0.100 nan 8.210 nan 0.000 0.566 103 S N 4.156 119.925 115.700 0.116 0.000 2.600 103 S HA 0.141 4.355 4.470 -0.426 0.000 0.265 103 S C 0.940 175.442 174.600 -0.163 0.000 1.325 103 S CA -0.332 57.884 58.200 0.027 0.000 1.002 103 S CB 1.541 64.732 63.200 -0.016 0.000 0.921 103 S HN 0.725 nan 8.310 nan 0.000 0.554 104 S N 1.529 117.108 115.700 -0.202 0.000 2.368 104 S HA 0.037 4.252 4.470 -0.426 0.000 0.224 104 S C 2.138 176.268 174.600 -0.783 0.000 1.029 104 S CA 1.116 58.964 58.200 -0.587 0.000 0.988 104 S CB -1.152 61.836 63.200 -0.352 0.000 0.838 104 S HN 0.948 nan 8.310 nan 0.000 0.462 105 G N 1.477 110.088 108.800 -0.316 0.000 2.422 105 G HA2 -0.225 3.480 3.960 -0.426 0.000 0.218 105 G HA3 -0.225 3.480 3.960 -0.426 0.000 0.218 105 G C 1.045 175.937 174.900 -0.013 0.000 1.146 105 G CA 1.032 46.076 45.100 -0.094 0.000 0.769 105 G HN 0.371 nan 8.290 nan 0.000 0.547 106 D N -0.184 120.212 120.400 -0.006 0.000 2.123 106 D HA -0.054 4.330 4.640 -0.426 0.000 0.200 106 D C 2.379 178.774 176.300 0.158 0.000 0.976 106 D CA 0.389 54.554 54.000 0.275 0.000 0.831 106 D CB -0.253 40.767 40.800 0.367 0.000 0.974 106 D HN 0.240 nan 8.370 nan 0.000 0.469 107 L N -0.248 120.867 121.223 -0.179 0.000 2.056 107 L HA -0.061 4.023 4.340 -0.426 0.000 0.207 107 L C 2.090 178.899 176.870 -0.102 0.000 1.078 107 L CA 1.459 56.126 54.840 -0.289 0.000 0.749 107 L CB -0.628 41.064 42.059 -0.610 0.000 0.901 107 L HN 0.012 nan 8.230 nan 0.000 0.433 108 F N -0.417 119.508 119.950 -0.043 0.000 2.102 108 F HA -0.269 4.000 4.527 -0.429 0.000 0.298 108 F C 2.804 178.615 175.800 0.017 0.000 1.105 108 F CA 1.045 59.039 58.000 -0.011 0.000 1.239 108 F CB -0.757 38.258 39.000 0.025 0.000 0.991 108 F HN 0.328 nan 8.300 nan 0.000 0.474 109 S N 0.674 116.544 115.700 0.282 0.000 2.368 109 S HA -0.204 4.011 4.470 -0.426 0.000 0.224 109 S C 1.856 176.547 174.600 0.152 0.000 1.029 109 S CA 1.036 59.387 58.200 0.251 0.000 0.988 109 S CB -0.936 62.471 63.200 0.346 0.000 0.838 109 S HN 0.302 nan 8.310 nan 0.000 0.462 110 L N 2.770 123.982 121.223 -0.019 0.000 2.131 110 L HA 0.206 4.290 4.340 -0.426 0.000 0.210 110 L C 2.373 179.101 176.870 -0.237 0.000 1.092 110 L CA 1.742 56.294 54.840 -0.480 0.000 0.759 110 L CB -1.374 40.189 42.059 -0.828 0.000 0.903 110 L HN 0.409 nan 8.230 nan 0.000 0.435 111 G N -0.965 107.774 108.800 -0.102 0.000 2.442 111 G HA2 -0.224 3.481 3.960 -0.426 0.000 0.219 111 G HA3 -0.224 3.481 3.960 -0.426 0.000 0.219 111 G C 1.505 176.394 174.900 -0.018 0.000 1.141 111 G CA 0.575 45.633 45.100 -0.070 0.000 0.763 111 G HN 0.578 nan 8.290 nan 0.000 0.554 112 G N 0.270 109.125 108.800 0.092 0.000 2.402 112 G HA2 -0.096 3.609 3.960 -0.426 0.000 0.216 112 G HA3 -0.096 3.609 3.960 -0.426 0.000 0.216 112 G C 1.753 176.811 174.900 0.262 0.000 1.162 112 G CA 1.071 46.313 45.100 0.236 0.000 0.777 112 G HN 0.310 nan 8.290 nan 0.000 0.539 113 V N 1.098 121.146 119.914 0.222 0.000 2.343 113 V HA -0.175 3.689 4.120 -0.426 0.000 0.247 113 V C 3.165 179.322 176.094 0.106 0.000 1.051 113 V CA 2.341 64.774 62.300 0.222 0.000 1.036 113 V CB -0.834 31.103 31.823 0.189 0.000 0.654 113 V HN 0.385 nan 8.190 nan 0.000 0.451 114 T N 0.348 114.880 114.554 -0.037 0.000 2.746 114 T HA -0.137 3.957 4.350 -0.426 0.000 0.267 114 T C 2.067 176.649 174.700 -0.198 0.000 1.039 114 T CA 1.526 63.470 62.100 -0.260 0.000 1.142 114 T CB -0.410 68.101 68.868 -0.596 0.000 0.866 114 T HN 0.566 nan 8.240 nan 0.000 0.444 115 A N 1.125 123.867 122.820 -0.129 0.000 1.877 115 A HA -0.057 4.007 4.320 -0.426 0.000 0.216 115 A C 2.597 180.124 177.584 -0.097 0.000 1.186 115 A CA 1.444 53.418 52.037 -0.106 0.000 0.620 115 A CB -1.087 17.867 19.000 -0.078 0.000 0.822 115 A HN 0.344 nan 8.150 nan 0.000 0.443 116 V N 0.043 119.880 119.914 -0.128 0.000 2.287 116 V HA -0.342 3.522 4.120 -0.426 0.000 0.248 116 V C 2.672 178.615 176.094 -0.251 0.000 1.053 116 V CA 2.364 64.483 62.300 -0.302 0.000 1.027 116 V CB -0.987 30.541 31.823 -0.491 0.000 0.646 116 V HN 0.645 nan 8.190 nan 0.000 0.447 117 Q N -0.715 119.020 119.800 -0.108 0.000 2.119 117 Q HA -0.172 3.912 4.340 -0.426 0.000 0.201 117 Q C 2.292 178.308 176.000 0.027 0.000 0.972 117 Q CA 1.217 57.010 55.803 -0.017 0.000 0.847 117 Q CB -0.148 28.681 28.738 0.153 0.000 0.903 117 Q HN 0.602 nan 8.270 nan 0.000 0.433 118 E N 0.270 120.481 120.200 0.018 0.000 2.274 118 E HA -0.052 4.042 4.350 -0.426 0.000 0.194 118 E C 1.377 177.989 176.600 0.020 0.000 0.996 118 E CA 0.713 57.127 56.400 0.022 0.000 0.840 118 E CB 0.058 29.739 29.700 -0.032 0.000 0.772 118 E HN 0.447 nan 8.360 nan 0.000 0.491 119 M N 0.636 120.236 119.600 0.000 0.000 2.581 119 M HA 0.006 4.231 4.480 -0.426 0.000 0.224 119 M C -0.314 176.026 176.300 0.066 0.000 1.171 119 M CA 0.278 55.600 55.300 0.037 0.000 0.993 119 M CB 0.279 32.907 32.600 0.046 0.000 1.685 119 M HN -0.168 nan 8.290 nan 0.000 0.479 120 Q N -1.440 118.388 119.800 0.046 0.000 2.506 120 Q HA -0.114 3.971 4.340 -0.426 0.000 0.268 120 Q C 0.244 176.291 176.000 0.079 0.000 1.002 120 Q CA 0.977 56.831 55.803 0.086 0.000 1.052 120 Q CB -2.501 26.315 28.738 0.130 0.000 1.383 120 Q HN 0.702 nan 8.270 nan 0.000 0.537 121 G N 0.959 109.669 108.800 -0.149 0.000 2.510 121 G HA2 0.601 4.306 3.960 -0.426 0.000 0.280 121 G HA3 0.601 4.306 3.960 -0.426 0.000 0.280 121 G C -2.170 172.396 174.900 -0.557 0.000 1.386 121 G CA -0.646 44.099 45.100 -0.593 0.000 1.047 121 G HN 0.095 nan 8.290 nan 0.000 0.527 122 P HA 0.214 nan 4.420 nan 0.000 0.274 122 P C -0.639 176.537 177.300 -0.206 0.000 1.246 122 P CA -0.536 62.351 63.100 -0.356 0.000 0.795 122 P CB 0.757 32.233 31.700 -0.374 0.000 1.006 123 K N 1.128 121.486 120.400 -0.069 0.000 2.448 123 K HA 0.218 4.283 4.320 -0.426 0.000 0.278 123 K C 0.075 176.665 176.600 -0.016 0.000 1.009 123 K CA -0.020 56.255 56.287 -0.021 0.000 0.995 123 K CB -0.100 32.402 32.500 0.003 0.000 0.917 123 K HN 0.371 nan 8.250 nan 0.000 0.481 124 I N 5.473 126.068 120.570 0.042 0.000 2.420 124 I HA 0.247 4.161 4.170 -0.426 0.000 0.282 124 I C -2.252 173.927 176.117 0.104 0.000 1.019 124 I CA -3.497 57.851 61.300 0.079 0.000 1.130 124 I CB 0.871 38.975 38.000 0.174 0.000 1.262 124 I HN 0.194 nan 8.210 nan 0.000 0.454 125 P HA 0.047 nan 4.420 nan 0.000 0.266 125 P C -1.006 176.347 177.300 0.087 0.000 1.195 125 P CA 0.157 63.261 63.100 0.007 0.000 0.768 125 P CB 0.584 32.236 31.700 -0.079 0.000 0.838 126 W N 3.726 124.941 121.300 -0.141 0.000 3.032 126 W HA 0.506 4.910 4.660 -0.427 0.000 0.335 126 W C -1.180 175.196 176.519 -0.240 0.000 1.154 126 W CA -0.590 56.697 57.345 -0.097 0.000 1.204 126 W CB 1.752 31.289 29.460 0.128 0.000 1.416 126 W HN 0.151 nan 8.180 nan 0.000 0.521 127 R N 3.922 123.749 120.500 -1.122 0.000 2.621 127 R HA 0.496 4.581 4.340 -0.426 0.000 0.292 127 R C -0.216 175.128 176.300 -1.594 0.000 0.969 127 R CA -0.620 54.757 56.100 -1.205 0.000 0.887 127 R CB 1.355 31.034 30.300 -1.036 0.000 1.180 127 R HN 0.742 nan 8.270 nan 0.000 0.450 128 C N -0.720 117.839 119.300 -1.235 0.000 2.396 128 C HA 0.871 5.075 4.460 -0.426 0.000 0.359 128 C C 1.347 176.175 174.990 -0.270 0.000 1.307 128 C CA 0.634 59.145 59.018 -0.844 0.000 2.392 128 C CB 0.480 27.836 27.740 -0.640 0.000 2.245 128 C HN 1.045 nan 8.230 nan 0.000 0.615 129 G N 0.476 109.223 108.800 -0.089 0.000 2.183 129 G HA2 -0.100 3.605 3.960 -0.426 0.000 0.168 129 G HA3 -0.100 3.605 3.960 -0.426 0.000 0.168 129 G C -0.009 174.839 174.900 -0.086 0.000 1.008 129 G CA -0.312 44.783 45.100 -0.009 0.000 0.677 129 G HN 0.954 nan 8.290 nan 0.000 0.498 130 R N -0.108 120.290 120.500 -0.170 0.000 2.590 130 R HA 0.495 4.579 4.340 -0.426 0.000 0.274 130 R C -0.167 175.792 176.300 -0.569 0.000 1.061 130 R CA 0.164 55.986 56.100 -0.465 0.000 1.081 130 R CB 1.211 31.343 30.300 -0.280 0.000 0.984 130 R HN 0.093 nan 8.270 nan 0.000 0.448 131 V N 2.755 122.000 119.914 -1.115 0.000 2.531 131 V HA 0.091 3.955 4.120 -0.426 0.000 0.301 131 V C -0.694 175.158 176.094 -0.402 0.000 1.034 131 V CA -1.052 60.923 62.300 -0.541 0.000 0.865 131 V CB 1.914 33.577 31.823 -0.267 0.000 0.995 131 V HN 0.692 nan 8.190 nan 0.000 0.424 132 D N 3.385 123.697 120.400 -0.147 0.000 2.533 132 D HA 0.281 4.665 4.640 -0.426 0.000 0.236 132 D C 0.616 176.953 176.300 0.061 0.000 1.137 132 D CA 0.718 54.707 54.000 -0.018 0.000 0.867 132 D CB 0.808 41.631 40.800 0.039 0.000 1.170 132 D HN 0.817 nan 8.370 nan 0.000 0.474 133 T N -0.267 114.368 114.554 0.135 0.000 2.942 133 T HA 0.740 4.835 4.350 -0.426 0.000 0.289 133 T C -2.609 172.231 174.700 0.234 0.000 1.044 133 T CA -1.900 60.306 62.100 0.177 0.000 1.023 133 T CB 1.929 70.908 68.868 0.184 0.000 1.123 133 T HN 0.007 nan 8.240 nan 0.000 0.512 134 P HA 0.298 nan 4.420 nan 0.000 0.277 134 P C 0.723 177.898 177.300 -0.209 0.000 1.271 134 P CA -0.466 62.667 63.100 0.055 0.000 0.795 134 P CB 0.674 32.377 31.700 0.006 0.000 1.101 135 E N 0.363 120.142 120.200 -0.701 0.000 2.171 135 E HA -0.248 3.846 4.350 -0.426 0.000 0.197 135 E C 0.911 177.215 176.600 -0.494 0.000 0.997 135 E CA 1.617 57.279 56.400 -1.230 0.000 0.810 135 E CB -0.245 28.785 29.700 -1.115 0.000 0.738 135 E HN 0.462 nan 8.360 nan 0.000 0.467 136 D N -0.774 119.470 120.400 -0.260 0.000 2.363 136 D HA -0.094 4.290 4.640 -0.426 0.000 0.226 136 D C 1.281 177.543 176.300 -0.063 0.000 1.020 136 D CA 1.076 54.995 54.000 -0.136 0.000 0.892 136 D CB -0.283 40.464 40.800 -0.088 0.000 0.900 136 D HN 0.203 nan 8.370 nan 0.000 0.531 137 T N -3.984 110.547 114.554 -0.038 0.000 3.086 137 T HA 0.086 4.181 4.350 -0.426 0.000 0.250 137 T C 0.662 175.404 174.700 0.070 0.000 1.074 137 T CA -0.406 61.722 62.100 0.048 0.000 0.988 137 T CB -0.613 68.323 68.868 0.113 0.000 0.988 137 T HN -0.092 nan 8.240 nan 0.000 0.530 138 T N 5.886 120.456 114.554 0.027 0.000 2.817 138 T HA 0.281 4.376 4.350 -0.426 0.000 0.295 138 T C -2.291 172.440 174.700 0.051 0.000 0.958 138 T CA -0.846 61.300 62.100 0.077 0.000 1.157 138 T CB 0.756 69.656 68.868 0.053 0.000 0.898 138 T HN 0.317 nan 8.240 nan 0.000 0.536 139 P HA 0.227 nan 4.420 nan 0.000 0.274 139 P C -0.342 176.974 177.300 0.025 0.000 1.231 139 P CA -0.551 62.580 63.100 0.051 0.000 0.790 139 P CB 0.729 32.472 31.700 0.070 0.000 0.951 140 D N 1.087 121.494 120.400 0.012 0.000 2.361 140 D HA 0.081 4.465 4.640 -0.426 0.000 0.239 140 D C 0.508 176.810 176.300 0.003 0.000 1.200 140 D CA 0.323 54.323 54.000 -0.000 0.000 0.915 140 D CB 0.130 40.929 40.800 -0.003 0.000 1.170 140 D HN 0.267 nan 8.370 nan 0.000 0.444 141 N N -0.311 118.387 118.700 -0.005 0.000 2.381 141 N HA 0.318 4.803 4.740 -0.426 0.000 0.241 141 N C 1.245 176.762 175.510 0.011 0.000 1.279 141 N CA 0.851 53.900 53.050 -0.002 0.000 0.896 141 N CB 0.665 39.148 38.487 -0.006 0.000 1.118 141 N HN 0.604 nan 8.380 nan 0.000 0.438 142 G N 0.138 108.948 108.800 0.016 0.000 2.179 142 G HA2 -0.261 3.443 3.960 -0.426 0.000 0.220 142 G HA3 -0.261 3.443 3.960 -0.426 0.000 0.220 142 G C 0.883 175.823 174.900 0.066 0.000 0.990 142 G CA -0.059 45.065 45.100 0.040 0.000 0.646 142 G HN 0.552 nan 8.290 nan 0.000 0.517 143 R N -0.608 119.922 120.500 0.050 0.000 2.300 143 R HA 0.415 4.499 4.340 -0.426 0.000 0.199 143 R C 0.966 177.370 176.300 0.173 0.000 0.920 143 R CA 0.176 56.329 56.100 0.088 0.000 1.046 143 R CB 0.136 30.458 30.300 0.038 0.000 0.984 143 R HN 0.407 nan 8.270 nan 0.000 0.493 144 L N 1.553 122.805 121.223 0.049 0.000 2.352 144 L HA 0.418 4.503 4.340 -0.426 0.000 0.269 144 L C -2.080 174.726 176.870 -0.107 0.000 1.034 144 L CA -2.381 52.433 54.840 -0.043 0.000 0.806 144 L CB 0.987 42.798 42.059 -0.413 0.000 1.244 144 L HN -0.134 nan 8.230 nan 0.000 0.447 145 P HA 0.158 nan 4.420 nan 0.000 0.284 145 P C -1.379 175.891 177.300 -0.049 0.000 1.253 145 P CA -0.547 62.232 63.100 -0.535 0.000 0.800 145 P CB 0.800 31.880 31.700 -1.034 0.000 0.961 146 D N 1.244 121.687 120.400 0.072 0.000 2.372 146 D HA 0.199 4.583 4.640 -0.426 0.000 0.243 146 D C 1.094 177.416 176.300 0.036 0.000 1.121 146 D CA -0.094 53.920 54.000 0.023 0.000 0.898 146 D CB 0.843 41.562 40.800 -0.135 0.000 1.202 146 D HN 0.359 nan 8.370 nan 0.000 0.428 147 A N 1.479 124.330 122.820 0.051 0.000 2.220 147 A HA -0.043 4.021 4.320 -0.426 0.000 0.211 147 A C 0.968 178.563 177.584 0.019 0.000 1.176 147 A CA 0.098 52.137 52.037 0.005 0.000 0.834 147 A CB 0.098 18.962 19.000 -0.227 0.000 0.868 147 A HN 0.504 nan 8.150 nan 0.000 0.488 148 D N -0.512 119.915 120.400 0.045 0.000 2.358 148 D HA 0.090 4.475 4.640 -0.426 0.000 0.224 148 D C 0.289 176.598 176.300 0.015 0.000 1.123 148 D CA 0.074 54.122 54.000 0.080 0.000 0.833 148 D CB 0.183 41.047 40.800 0.107 0.000 0.946 148 D HN 0.049 nan 8.370 nan 0.000 0.505 149 K N 0.655 121.031 120.400 -0.040 0.000 2.416 149 K HA 0.329 4.394 4.320 -0.426 0.000 0.244 149 K C 0.255 176.933 176.600 0.130 0.000 1.044 149 K CA -0.518 55.738 56.287 -0.052 0.000 0.972 149 K CB 0.779 33.031 32.500 -0.413 0.000 1.286 149 K HN 0.148 nan 8.250 nan 0.000 0.500 150 D N -1.644 118.869 120.400 0.189 0.000 2.569 150 D HA 0.340 4.724 4.640 -0.426 0.000 0.266 150 D C 0.692 177.178 176.300 0.309 0.000 1.164 150 D CA -0.618 53.523 54.000 0.236 0.000 1.071 150 D CB 0.236 41.151 40.800 0.193 0.000 1.183 150 D HN 0.317 nan 8.370 nan 0.000 0.613 151 A N -0.423 122.569 122.820 0.287 0.000 1.972 151 A HA 0.081 4.145 4.320 -0.426 0.000 0.219 151 A C 2.039 179.808 177.584 0.308 0.000 1.169 151 A CA 1.928 54.181 52.037 0.359 0.000 0.635 151 A CB -1.511 17.678 19.000 0.316 0.000 0.810 151 A HN 0.656 nan 8.150 nan 0.000 0.446 152 G N -1.460 107.477 108.800 0.229 0.000 2.418 152 G HA2 -0.282 3.422 3.960 -0.426 0.000 0.217 152 G HA3 -0.282 3.422 3.960 -0.426 0.000 0.217 152 G C 1.531 176.581 174.900 0.251 0.000 1.158 152 G CA 1.258 46.474 45.100 0.192 0.000 0.771 152 G HN 0.628 nan 8.290 nan 0.000 0.545 153 Y N 1.167 121.579 120.300 0.187 0.000 2.145 153 Y HA -0.119 4.186 4.550 -0.408 0.000 0.286 153 Y C 2.781 178.851 175.900 0.284 0.000 1.145 153 Y CA 1.710 59.932 58.100 0.203 0.000 1.148 153 Y CB -0.294 38.266 38.460 0.166 0.000 0.981 153 Y HN 0.032 nan 8.280 nan 0.000 0.507 154 V N 1.246 121.381 119.914 0.367 0.000 2.343 154 V HA -0.307 3.558 4.120 -0.426 0.000 0.247 154 V C 2.558 178.930 176.094 0.463 0.000 1.051 154 V CA 2.340 64.885 62.300 0.409 0.000 1.036 154 V CB -0.768 31.334 31.823 0.466 0.000 0.654 154 V HN 0.407 nan 8.190 nan 0.000 0.451 155 R N -0.283 120.456 120.500 0.399 0.000 2.066 155 R HA -0.152 3.932 4.340 -0.426 0.000 0.232 155 R C 2.373 178.817 176.300 0.241 0.000 1.131 155 R CA 2.079 58.391 56.100 0.354 0.000 0.955 155 R CB -0.507 29.930 30.300 0.228 0.000 0.851 155 R HN 0.494 nan 8.270 nan 0.000 0.432 156 T N 0.882 115.529 114.554 0.155 0.000 2.708 156 T HA -0.168 3.926 4.350 -0.426 0.000 0.266 156 T C 1.321 176.037 174.700 0.026 0.000 1.037 156 T CA 1.565 63.711 62.100 0.076 0.000 1.146 156 T CB -0.432 68.465 68.868 0.049 0.000 0.865 156 T HN 0.284 nan 8.240 nan 0.000 0.435 157 F N 1.153 120.998 119.950 -0.175 0.000 2.043 157 F HA -0.169 4.167 4.527 -0.319 0.000 0.297 157 F C 1.749 177.477 175.800 -0.119 0.000 1.118 157 F CA 1.490 59.327 58.000 -0.273 0.000 1.202 157 F CB -0.610 38.084 39.000 -0.511 0.000 0.965 157 F HN 0.147 nan 8.300 nan 0.000 0.482 158 F N -0.045 119.959 119.950 0.091 0.000 2.604 158 F HA -0.117 4.161 4.527 -0.415 0.000 0.298 158 F C 2.337 178.125 175.800 -0.019 0.000 1.131 158 F CA 0.568 58.604 58.000 0.061 0.000 1.457 158 F CB -0.328 38.797 39.000 0.208 0.000 1.095 158 F HN 0.052 nan 8.300 nan 0.000 0.574 159 Q N 0.073 119.939 119.800 0.109 0.000 2.297 159 Q HA -0.123 3.962 4.340 -0.426 0.000 0.204 159 Q C 2.215 178.179 176.000 -0.060 0.000 0.962 159 Q CA 0.776 56.610 55.803 0.051 0.000 0.879 159 Q CB -0.293 28.474 28.738 0.047 0.000 0.947 159 Q HN 0.392 nan 8.270 nan 0.000 0.462 160 R N -0.033 120.363 120.500 -0.172 0.000 2.189 160 R HA -0.009 4.076 4.340 -0.426 0.000 0.223 160 R C 1.373 177.525 176.300 -0.247 0.000 1.092 160 R CA 0.614 56.554 56.100 -0.266 0.000 0.989 160 R CB 0.143 30.217 30.300 -0.377 0.000 0.876 160 R HN 0.200 nan 8.270 nan 0.000 0.457 161 L N 0.070 121.262 121.223 -0.051 0.000 2.700 161 L HA 0.122 4.207 4.340 -0.426 0.000 0.234 161 L C 0.419 177.495 176.870 0.344 0.000 1.156 161 L CA -0.054 54.946 54.840 0.265 0.000 0.946 161 L CB -0.158 42.097 42.059 0.327 0.000 1.216 161 L HN 0.340 nan 8.230 nan 0.000 0.493 162 N N 0.935 119.736 118.700 0.169 0.000 2.747 162 N HA -0.168 4.317 4.740 -0.426 0.000 0.249 162 N C -0.241 175.370 175.510 0.168 0.000 1.107 162 N CA 0.151 53.299 53.050 0.164 0.000 0.707 162 N CB -0.143 38.500 38.487 0.260 0.000 1.054 162 N HN 0.173 nan 8.380 nan 0.000 0.555 163 M N 1.410 121.127 119.600 0.194 0.000 2.336 163 M HA 0.272 4.497 4.480 -0.426 0.000 0.342 163 M C 0.533 176.912 176.300 0.133 0.000 1.128 163 M CA -0.460 54.939 55.300 0.164 0.000 1.016 163 M CB 1.347 34.076 32.600 0.216 0.000 1.665 163 M HN 0.234 nan 8.290 nan 0.000 0.445 164 N N 1.023 119.778 118.700 0.092 0.000 2.604 164 N HA 0.272 4.756 4.740 -0.426 0.000 0.297 164 N C 0.087 175.661 175.510 0.106 0.000 1.266 164 N CA -0.411 52.697 53.050 0.095 0.000 0.961 164 N CB 0.344 38.875 38.487 0.073 0.000 1.166 164 N HN 0.342 nan 8.380 nan 0.000 0.601 165 D N -0.164 120.320 120.400 0.140 0.000 2.106 165 D HA -0.127 4.257 4.640 -0.426 0.000 0.191 165 D C 1.773 178.168 176.300 0.158 0.000 0.997 165 D CA 1.626 55.768 54.000 0.237 0.000 0.834 165 D CB -0.113 40.802 40.800 0.192 0.000 0.956 165 D HN 0.491 nan 8.370 nan 0.000 0.448 166 R N 0.447 121.011 120.500 0.107 0.000 2.091 166 R HA -0.123 3.961 4.340 -0.426 0.000 0.238 166 R C 2.284 178.657 176.300 0.121 0.000 1.136 166 R CA 1.233 57.400 56.100 0.111 0.000 0.959 166 R CB -0.202 30.163 30.300 0.109 0.000 0.856 166 R HN 0.378 nan 8.270 nan 0.000 0.437 167 E N -0.006 120.231 120.200 0.062 0.000 2.058 167 E HA -0.182 3.912 4.350 -0.426 0.000 0.194 167 E C 2.077 178.607 176.600 -0.116 0.000 0.997 167 E CA 1.524 57.925 56.400 0.002 0.000 0.801 167 E CB -0.094 29.606 29.700 -0.001 0.000 0.746 167 E HN 0.093 nan 8.360 nan 0.000 0.450 168 V N 0.985 120.768 119.914 -0.219 0.000 2.287 168 V HA -0.252 3.613 4.120 -0.426 0.000 0.248 168 V C 2.344 178.217 176.094 -0.368 0.000 1.053 168 V CA 1.526 63.501 62.300 -0.542 0.000 1.027 168 V CB -0.390 31.132 31.823 -0.501 0.000 0.646 168 V HN 0.141 nan 8.190 nan 0.000 0.447 169 V N 0.135 119.952 119.914 -0.161 0.000 2.358 169 V HA -0.214 3.650 4.120 -0.426 0.000 0.246 169 V C 2.692 178.965 176.094 0.299 0.000 1.047 169 V CA 1.825 64.134 62.300 0.016 0.000 1.035 169 V CB -1.184 30.675 31.823 0.060 0.000 0.658 169 V HN 0.551 nan 8.190 nan 0.000 0.452 170 A N -0.065 122.991 122.820 0.393 0.000 1.883 170 A HA -0.207 3.857 4.320 -0.426 0.000 0.217 170 A C 2.153 179.997 177.584 0.434 0.000 1.186 170 A CA 1.949 54.274 52.037 0.480 0.000 0.624 170 A CB -0.647 18.530 19.000 0.295 0.000 0.822 170 A HN 0.394 nan 8.150 nan 0.000 0.444 171 L N -1.674 119.608 121.223 0.099 0.000 2.046 171 L HA -0.102 3.982 4.340 -0.426 0.000 0.208 171 L C 2.525 179.288 176.870 -0.178 0.000 1.077 171 L CA 2.240 57.059 54.840 -0.035 0.000 0.747 171 L CB -0.864 41.033 42.059 -0.270 0.000 0.896 171 L HN 0.437 nan 8.230 nan 0.000 0.432 172 M N -0.614 118.768 119.600 -0.362 0.000 2.435 172 M HA -0.080 4.144 4.480 -0.426 0.000 0.262 172 M C 1.921 177.550 176.300 -1.119 0.000 1.065 172 M CA 1.220 56.089 55.300 -0.719 0.000 1.076 172 M CB -0.784 31.506 32.600 -0.517 0.000 1.403 172 M HN 0.229 nan 8.290 nan 0.000 0.454 173 G N -1.022 107.382 108.800 -0.660 0.000 2.498 173 G HA2 -0.087 3.618 3.960 -0.426 0.000 0.219 173 G HA3 -0.087 3.618 3.960 -0.426 0.000 0.219 173 G C 1.496 175.899 174.900 -0.829 0.000 1.119 173 G CA 0.722 45.293 45.100 -0.881 0.000 0.766 173 G HN 0.610 nan 8.290 nan 0.000 0.552 174 A N 0.085 122.525 122.820 -0.632 0.000 2.125 174 A HA -0.043 4.021 4.320 -0.426 0.000 0.219 174 A C 1.802 179.001 177.584 -0.641 0.000 1.156 174 A CA 1.145 52.858 52.037 -0.539 0.000 0.671 174 A CB -0.667 18.168 19.000 -0.274 0.000 0.794 174 A HN 0.616 nan 8.150 nan 0.000 0.459 175 H N -1.035 117.376 119.070 -1.098 0.000 2.563 175 H HA 0.157 4.457 4.556 -0.425 0.000 0.272 175 H C 2.191 176.912 175.328 -1.013 0.000 1.005 175 H CA 0.061 55.211 56.048 -1.496 0.000 1.171 175 H CB 0.156 28.635 29.762 -2.139 0.000 1.351 175 H HN 0.597 nan 8.280 nan 0.000 0.602 176 A N 0.914 123.398 122.820 -0.561 0.000 2.076 176 A HA -0.075 3.989 4.320 -0.426 0.000 0.220 176 A C 0.986 178.482 177.584 -0.146 0.000 1.160 176 A CA 0.654 52.531 52.037 -0.267 0.000 0.653 176 A CB -0.312 18.478 19.000 -0.349 0.000 0.801 176 A HN 0.224 nan 8.150 nan 0.000 0.455 177 L N -1.256 119.853 121.223 -0.190 0.000 2.375 177 L HA 0.565 4.649 4.340 -0.426 0.000 0.271 177 L C 1.321 178.256 176.870 0.107 0.000 1.107 177 L CA 0.136 54.954 54.840 -0.036 0.000 0.806 177 L CB 0.629 42.664 42.059 -0.038 0.000 1.146 177 L HN 0.562 nan 8.230 nan 0.000 0.447 178 G N 2.220 111.113 108.800 0.154 0.000 2.552 178 G HA2 -0.232 3.472 3.960 -0.426 0.000 0.265 178 G HA3 -0.232 3.472 3.960 -0.426 0.000 0.265 178 G C -0.650 174.427 174.900 0.295 0.000 1.234 178 G CA 0.371 45.603 45.100 0.220 0.000 0.944 178 G HN 1.042 nan 8.290 nan 0.000 0.568 179 K N -1.816 118.736 120.400 0.253 0.000 2.658 179 K HA 0.635 4.699 4.320 -0.426 0.000 0.293 179 K C -0.335 176.088 176.600 -0.295 0.000 1.026 179 K CA -0.120 56.107 56.287 -0.100 0.000 0.871 179 K CB 0.881 33.223 32.500 -0.263 0.000 1.524 179 K HN 1.454 nan 8.250 nan 0.000 0.400 180 T N -0.692 113.533 114.554 -0.550 0.000 2.913 180 T HA 0.452 4.546 4.350 -0.426 0.000 0.287 180 T C -0.669 173.786 174.700 -0.408 0.000 1.008 180 T CA -0.384 61.525 62.100 -0.319 0.000 1.067 180 T CB 0.434 69.142 68.868 -0.266 0.000 0.996 180 T HN 0.603 nan 8.240 nan 0.000 0.513 181 H N 1.316 120.396 119.070 0.017 0.000 2.658 181 H HA 0.419 4.718 4.556 -0.427 0.000 0.337 181 H C 0.578 175.920 175.328 0.024 0.000 1.009 181 H CA -0.899 55.156 56.048 0.012 0.000 1.231 181 H CB 1.534 31.308 29.762 0.020 0.000 1.508 181 H HN 0.470 nan 8.280 nan 0.000 0.517 182 L N 2.223 123.499 121.223 0.089 0.000 2.042 182 L HA -0.152 3.933 4.340 -0.426 0.000 0.210 182 L C 1.744 178.644 176.870 0.050 0.000 1.076 182 L CA 1.849 56.712 54.840 0.039 0.000 0.749 182 L CB -0.154 41.904 42.059 -0.002 0.000 0.893 182 L HN 0.537 nan 8.230 nan 0.000 0.432 183 K N -0.885 119.555 120.400 0.067 0.000 2.365 183 K HA -0.052 4.013 4.320 -0.426 0.000 0.199 183 K C 1.569 178.211 176.600 0.070 0.000 1.045 183 K CA 0.736 57.054 56.287 0.052 0.000 0.962 183 K CB -0.115 32.410 32.500 0.042 0.000 0.759 183 K HN 0.417 nan 8.250 nan 0.000 0.469 184 N N 0.263 119.028 118.700 0.108 0.000 2.197 184 N HA -0.071 4.414 4.740 -0.426 0.000 0.184 184 N C 1.661 177.256 175.510 0.142 0.000 1.030 184 N CA 1.539 54.661 53.050 0.120 0.000 0.851 184 N CB 0.151 38.724 38.487 0.142 0.000 1.003 184 N HN 0.137 nan 8.380 nan 0.000 0.430 185 S N -2.370 113.433 115.700 0.172 0.000 2.604 185 S HA 0.374 4.588 4.470 -0.426 0.000 0.235 185 S C 1.246 175.946 174.600 0.167 0.000 1.043 185 S CA 0.369 58.706 58.200 0.227 0.000 0.997 185 S CB 1.082 64.484 63.200 0.337 0.000 0.956 185 S HN 0.362 nan 8.310 nan 0.000 0.535 186 G N 0.492 109.312 108.800 0.032 0.000 2.136 186 G HA2 -0.243 3.461 3.960 -0.426 0.000 0.242 186 G HA3 -0.243 3.461 3.960 -0.426 0.000 0.242 186 G C -0.286 174.341 174.900 -0.454 0.000 0.989 186 G CA 0.405 45.393 45.100 -0.187 0.000 0.682 186 G HN 0.570 nan 8.290 nan 0.000 0.522 187 Y N -0.790 119.507 120.300 -0.005 0.000 2.536 187 Y HA 0.700 4.994 4.550 -0.425 0.000 0.347 187 Y C 0.080 175.926 175.900 -0.090 0.000 1.000 187 Y CA -1.158 56.912 58.100 -0.050 0.000 1.051 187 Y CB 2.300 40.728 38.460 -0.053 0.000 1.259 187 Y HN 0.144 nan 8.280 nan 0.000 0.468 188 E N 0.977 121.187 120.200 0.016 0.000 2.274 188 E HA 0.665 4.760 4.350 -0.426 0.000 0.269 188 E C -0.606 175.912 176.600 -0.137 0.000 0.891 188 E CA -0.212 56.143 56.400 -0.075 0.000 0.784 188 E CB 1.610 31.278 29.700 -0.054 0.000 1.225 188 E HN 0.931 nan 8.360 nan 0.000 0.412 189 G N 3.691 112.356 108.800 -0.226 0.000 2.357 189 G HA2 0.107 3.811 3.960 -0.426 0.000 0.643 189 G HA3 0.107 3.811 3.960 -0.426 0.000 0.643 189 G C -3.091 171.595 174.900 -0.357 0.000 1.358 189 G CA -0.488 44.482 45.100 -0.218 0.000 0.986 189 G HN 0.480 nan 8.290 nan 0.000 0.620 190 P HA 0.362 nan 4.420 nan 0.000 0.283 190 P C 0.345 177.578 177.300 -0.110 0.000 1.271 190 P CA -0.642 62.365 63.100 -0.156 0.000 0.841 190 P CB 1.159 32.864 31.700 0.008 0.000 1.122 191 W N 0.361 121.661 121.300 0.000 0.000 2.942 191 W HA 0.243 4.648 4.660 -0.426 0.000 0.263 191 W C 0.873 177.280 176.519 -0.187 0.000 1.296 191 W CA 0.607 57.970 57.345 0.030 0.000 1.504 191 W CB 0.503 30.017 29.460 0.091 0.000 1.096 191 W HN 0.496 nan 8.180 nan 0.000 0.639 192 G N -1.625 107.062 108.800 -0.189 0.000 2.554 192 G HA2 0.417 4.122 3.960 -0.426 0.000 0.306 192 G HA3 0.417 4.122 3.960 -0.426 0.000 0.306 192 G C -0.050 174.554 174.900 -0.493 0.000 1.320 192 G CA 0.011 44.681 45.100 -0.717 0.000 0.800 192 G HN -0.132 nan 8.290 nan 0.000 0.481 193 A N -0.915 121.691 122.820 -0.356 0.000 1.911 193 A HA 0.621 4.685 4.320 -0.426 0.000 0.212 193 A C 1.725 179.307 177.584 -0.005 0.000 1.189 193 A CA 1.800 53.813 52.037 -0.040 0.000 0.639 193 A CB -0.328 18.724 19.000 0.086 0.000 0.839 193 A HN 1.892 nan 8.150 nan 0.000 0.449 194 A N 1.424 124.232 122.820 -0.019 0.000 3.094 194 A HA 0.366 4.430 4.320 -0.426 0.000 0.288 194 A C 0.373 177.963 177.584 0.010 0.000 1.519 194 A CA -0.098 51.946 52.037 0.012 0.000 1.227 194 A CB -1.418 17.593 19.000 0.019 0.000 1.175 194 A HN 0.716 nan 8.150 nan 0.000 0.568 195 N N 0.281 118.997 118.700 0.026 0.000 2.313 195 N HA -0.036 4.448 4.740 -0.426 0.000 0.207 195 N C 0.182 175.722 175.510 0.050 0.000 1.141 195 N CA 0.147 53.220 53.050 0.038 0.000 0.830 195 N CB 0.079 38.608 38.487 0.070 0.000 1.008 195 N HN 0.476 nan 8.380 nan 0.000 0.481 196 N N -0.352 118.380 118.700 0.052 0.000 2.377 196 N HA 0.107 4.592 4.740 -0.426 0.000 0.259 196 N C -1.318 174.231 175.510 0.065 0.000 1.332 196 N CA -0.402 52.684 53.050 0.060 0.000 0.877 196 N CB 0.533 39.062 38.487 0.070 0.000 1.299 196 N HN -0.043 nan 8.380 nan 0.000 0.501 197 V N 1.125 121.076 119.914 0.062 0.000 2.487 197 V HA 0.420 4.284 4.120 -0.426 0.000 0.298 197 V C -0.925 175.230 176.094 0.102 0.000 1.028 197 V CA -0.987 61.367 62.300 0.089 0.000 0.860 197 V CB 1.660 33.534 31.823 0.084 0.000 0.991 197 V HN 0.206 nan 8.190 nan 0.000 0.427 198 F N 5.359 125.299 119.950 -0.017 0.000 2.438 198 F HA 0.546 4.816 4.527 -0.429 0.000 0.360 198 F C 0.718 176.613 175.800 0.158 0.000 1.118 198 F CA 0.423 58.391 58.000 -0.053 0.000 1.164 198 F CB 0.547 39.397 39.000 -0.250 0.000 1.131 198 F HN 0.711 nan 8.300 nan 0.000 0.527 199 T N 1.242 115.797 114.554 0.002 0.000 2.812 199 T HA 0.232 4.326 4.350 -0.426 0.000 0.294 199 T C 0.112 174.880 174.700 0.113 0.000 1.159 199 T CA -0.965 61.255 62.100 0.199 0.000 1.008 199 T CB 1.281 70.204 68.868 0.092 0.000 1.289 199 T HN 0.462 nan 8.240 nan 0.000 0.514 200 N N -0.249 118.546 118.700 0.158 0.000 2.416 200 N HA 0.010 4.494 4.740 -0.426 0.000 0.215 200 N C 0.843 176.352 175.510 -0.001 0.000 1.208 200 N CA 0.053 53.118 53.050 0.026 0.000 0.834 200 N CB -0.120 38.430 38.487 0.105 0.000 1.072 200 N HN 0.876 nan 8.380 nan 0.000 0.472 201 E N -0.003 120.162 120.200 -0.058 0.000 2.110 201 E HA -0.214 3.880 4.350 -0.426 0.000 0.193 201 E C 1.174 177.739 176.600 -0.058 0.000 0.988 201 E CA 0.670 57.043 56.400 -0.045 0.000 0.804 201 E CB -0.221 29.442 29.700 -0.062 0.000 0.745 201 E HN 0.394 nan 8.360 nan 0.000 0.458 202 F N 0.390 120.125 119.950 -0.358 0.000 2.091 202 F HA -0.280 3.993 4.527 -0.425 0.000 0.299 202 F C 1.554 177.141 175.800 -0.355 0.000 1.103 202 F CA 1.855 59.600 58.000 -0.425 0.000 1.228 202 F CB -0.430 38.125 39.000 -0.741 0.000 0.984 202 F HN 0.097 nan 8.300 nan 0.000 0.477 203 Y N -0.025 120.233 120.300 -0.071 0.000 2.200 203 Y HA -0.192 4.101 4.550 -0.428 0.000 0.290 203 Y C 2.408 178.250 175.900 -0.097 0.000 1.137 203 Y CA 1.371 59.397 58.100 -0.124 0.000 1.163 203 Y CB -0.742 37.669 38.460 -0.082 0.000 0.988 203 Y HN 0.049 nan 8.280 nan 0.000 0.518 204 L N -0.133 121.143 121.223 0.088 0.000 2.017 204 L HA -0.258 3.826 4.340 -0.426 0.000 0.208 204 L C 2.017 178.927 176.870 0.067 0.000 1.073 204 L CA 1.280 56.158 54.840 0.063 0.000 0.745 204 L CB -0.527 41.562 42.059 0.050 0.000 0.894 204 L HN 0.261 nan 8.230 nan 0.000 0.432 205 N N -0.301 118.439 118.700 0.067 0.000 2.142 205 N HA -0.155 4.329 4.740 -0.426 0.000 0.186 205 N C 1.718 177.447 175.510 0.364 0.000 1.023 205 N CA 0.879 54.047 53.050 0.196 0.000 0.852 205 N CB -0.390 38.233 38.487 0.226 0.000 0.998 205 N HN 0.064 nan 8.380 nan 0.000 0.424 206 L N 1.037 122.332 121.223 0.120 0.000 2.013 206 L HA -0.078 4.006 4.340 -0.426 0.000 0.212 206 L C 1.972 178.954 176.870 0.187 0.000 1.073 206 L CA 1.464 56.327 54.840 0.039 0.000 0.753 206 L CB -0.877 40.970 42.059 -0.354 0.000 0.890 206 L HN 0.178 nan 8.230 nan 0.000 0.432 207 L N -1.745 119.530 121.223 0.087 0.000 2.270 207 L HA -0.097 3.987 4.340 -0.426 0.000 0.210 207 L C 1.781 178.699 176.870 0.080 0.000 1.104 207 L CA 0.991 55.868 54.840 0.062 0.000 0.804 207 L CB -0.333 41.742 42.059 0.025 0.000 0.937 207 L HN 0.372 nan 8.230 nan 0.000 0.450 208 N N -1.488 117.260 118.700 0.080 0.000 2.322 208 N HA 0.027 4.511 4.740 -0.426 0.000 0.181 208 N C 0.261 175.739 175.510 -0.053 0.000 1.088 208 N CA -0.225 52.837 53.050 0.019 0.000 0.885 208 N CB 0.795 39.294 38.487 0.020 0.000 1.013 208 N HN 0.175 nan 8.380 nan 0.000 0.472 209 E N 1.017 121.146 120.200 -0.118 0.000 2.314 209 E HA 0.061 4.156 4.350 -0.426 0.000 0.262 209 E C -0.851 175.437 176.600 -0.521 0.000 1.093 209 E CA -0.011 56.100 56.400 -0.482 0.000 0.908 209 E CB 0.782 29.851 29.700 -1.053 0.000 1.091 209 E HN 0.001 nan 8.360 nan 0.000 0.425 210 D N 1.467 121.565 120.400 -0.504 0.000 2.468 210 D HA 0.132 4.516 4.640 -0.426 0.000 0.218 210 D C -1.012 175.153 176.300 -0.225 0.000 1.155 210 D CA -0.310 53.533 54.000 -0.262 0.000 0.924 210 D CB -0.161 40.543 40.800 -0.160 0.000 1.029 210 D HN 0.170 nan 8.370 nan 0.000 0.515 211 W N 2.847 124.242 121.300 0.159 0.000 2.365 211 W HA 0.332 4.738 4.660 -0.423 0.000 0.316 211 W C 0.778 177.494 176.519 0.329 0.000 1.164 211 W CA -0.991 56.509 57.345 0.258 0.000 1.204 211 W CB 1.178 30.831 29.460 0.323 0.000 1.213 211 W HN 0.080 nan 8.180 nan 0.000 0.539 212 K N 3.759 124.469 120.400 0.517 0.000 2.426 212 K HA 0.443 4.507 4.320 -0.426 0.000 0.254 212 K C -1.347 175.253 176.600 0.001 0.000 0.936 212 K CA -0.999 55.439 56.287 0.251 0.000 0.801 212 K CB 1.228 33.794 32.500 0.111 0.000 1.139 212 K HN 0.485 nan 8.250 nan 0.000 0.424 213 L N 4.118 125.087 121.223 -0.424 0.000 2.410 213 L HA 0.249 4.334 4.340 -0.426 0.000 0.273 213 L C -0.920 175.667 176.870 -0.472 0.000 1.144 213 L CA 1.058 55.311 54.840 -0.978 0.000 0.863 213 L CB 0.289 41.467 42.059 -1.469 0.000 1.140 213 L HN 0.770 nan 8.230 nan 0.000 0.463 214 E N 3.735 123.711 120.200 -0.374 0.000 2.445 214 E HA 0.446 4.540 4.350 -0.426 0.000 0.273 214 E C -1.244 175.243 176.600 -0.188 0.000 0.961 214 E CA -1.191 55.081 56.400 -0.214 0.000 0.807 214 E CB 1.606 31.231 29.700 -0.124 0.000 1.362 214 E HN 0.421 nan 8.360 nan 0.000 0.453 215 K N 1.460 121.778 120.400 -0.136 0.000 2.130 215 K HA 0.235 4.299 4.320 -0.426 0.000 0.268 215 K C -0.197 176.344 176.600 -0.098 0.000 0.983 215 K CA -0.549 55.669 56.287 -0.115 0.000 0.893 215 K CB 0.667 33.108 32.500 -0.100 0.000 1.066 215 K HN 0.431 nan 8.250 nan 0.000 0.450 216 N N 0.364 119.001 118.700 -0.106 0.000 2.538 216 N HA 0.099 4.583 4.740 -0.426 0.000 0.292 216 N C 0.002 175.457 175.510 -0.092 0.000 1.262 216 N CA -0.476 52.518 53.050 -0.094 0.000 0.976 216 N CB 0.318 38.743 38.487 -0.105 0.000 1.161 216 N HN 0.311 nan 8.380 nan 0.000 0.598 217 D N -1.143 119.210 120.400 -0.079 0.000 2.350 217 D HA -0.002 4.382 4.640 -0.426 0.000 0.216 217 D C 0.819 177.071 176.300 -0.080 0.000 0.968 217 D CA 0.927 54.886 54.000 -0.068 0.000 0.894 217 D CB -0.357 40.411 40.800 -0.052 0.000 0.909 217 D HN 0.674 nan 8.370 nan 0.000 0.520 218 A N 0.020 122.773 122.820 -0.112 0.000 2.337 218 A HA 0.063 4.127 4.320 -0.426 0.000 0.227 218 A C 0.734 178.239 177.584 -0.131 0.000 1.259 218 A CA -0.167 51.797 52.037 -0.122 0.000 0.870 218 A CB -0.345 18.561 19.000 -0.157 0.000 0.927 218 A HN 0.181 nan 8.150 nan 0.000 0.497 219 N N -0.680 117.948 118.700 -0.120 0.000 2.800 219 N HA -0.160 4.324 4.740 -0.426 0.000 0.250 219 N C -0.771 174.661 175.510 -0.130 0.000 1.078 219 N CA 0.855 53.841 53.050 -0.107 0.000 0.804 219 N CB -1.239 37.199 38.487 -0.082 0.000 1.135 219 N HN 0.771 nan 8.380 nan 0.000 0.565 220 N N 0.749 119.333 118.700 -0.193 0.000 2.487 220 N HA 0.253 4.737 4.740 -0.426 0.000 0.292 220 N C -0.586 174.842 175.510 -0.136 0.000 1.108 220 N CA -0.422 52.502 53.050 -0.211 0.000 0.956 220 N CB 1.257 39.450 38.487 -0.489 0.000 1.176 220 N HN 0.101 nan 8.380 nan 0.000 0.484 221 E N 1.247 121.411 120.200 -0.059 0.000 2.313 221 E HA 0.089 4.183 4.350 -0.426 0.000 0.276 221 E C -0.599 176.008 176.600 0.011 0.000 1.031 221 E CA -0.149 56.202 56.400 -0.081 0.000 0.857 221 E CB 0.736 30.364 29.700 -0.119 0.000 1.040 221 E HN 0.492 nan 8.360 nan 0.000 0.408 222 Q N 1.810 121.551 119.800 -0.098 0.000 2.482 222 Q HA 0.364 4.449 4.340 -0.426 0.000 0.286 222 Q C -1.560 174.323 176.000 -0.194 0.000 1.007 222 Q CA -1.026 54.764 55.803 -0.022 0.000 0.801 222 Q CB 0.891 29.717 28.738 0.146 0.000 1.455 222 Q HN 0.376 nan 8.270 nan 0.000 0.398 223 W N 1.488 122.741 121.300 -0.077 0.000 2.338 223 W HA 0.452 4.856 4.660 -0.428 0.000 0.307 223 W C -0.769 175.848 176.519 0.164 0.000 1.167 223 W CA 0.125 57.436 57.345 -0.056 0.000 1.208 223 W CB 1.193 30.467 29.460 -0.310 0.000 1.228 223 W HN 0.433 nan 8.180 nan 0.000 0.499 224 D N 1.687 122.376 120.400 0.481 0.000 2.505 224 D HA 0.306 4.690 4.640 -0.426 0.000 0.249 224 D C -0.179 176.353 176.300 0.387 0.000 1.082 224 D CA -0.405 53.839 54.000 0.406 0.000 0.839 224 D CB 1.923 42.815 40.800 0.154 0.000 1.317 224 D HN 0.252 nan 8.370 nan 0.000 0.497 225 S N 0.936 116.738 115.700 0.170 0.000 2.722 225 S HA 0.374 4.588 4.470 -0.426 0.000 0.292 225 S C 0.892 175.360 174.600 -0.220 0.000 1.135 225 S CA -0.572 57.473 58.200 -0.258 0.000 1.003 225 S CB 2.188 64.886 63.200 -0.836 0.000 1.067 225 S HN 0.202 nan 8.310 nan 0.000 0.546 226 K N 0.640 120.879 120.400 -0.268 0.000 2.288 226 K HA 0.133 4.197 4.320 -0.426 0.000 0.201 226 K C 1.875 178.308 176.600 -0.278 0.000 1.048 226 K CA 0.822 56.982 56.287 -0.211 0.000 0.956 226 K CB -0.250 32.146 32.500 -0.174 0.000 0.746 226 K HN 0.498 nan 8.250 nan 0.000 0.461 227 S N -0.502 114.928 115.700 -0.450 0.000 2.515 227 S HA 0.030 4.245 4.470 -0.426 0.000 0.231 227 S C 1.041 175.225 174.600 -0.693 0.000 0.987 227 S CA 0.883 58.686 58.200 -0.663 0.000 0.936 227 S CB 0.149 62.688 63.200 -1.102 0.000 0.766 227 S HN 0.592 nan 8.310 nan 0.000 0.528 228 G N 0.394 108.937 108.800 -0.429 0.000 2.132 228 G HA2 -0.228 3.476 3.960 -0.426 0.000 0.228 228 G HA3 -0.228 3.476 3.960 -0.426 0.000 0.228 228 G C -0.109 174.803 174.900 0.020 0.000 1.000 228 G CA -0.210 44.783 45.100 -0.179 0.000 0.693 228 G HN 0.559 nan 8.290 nan 0.000 0.515 229 Y N -1.021 119.300 120.300 0.035 0.000 2.519 229 Y HA 0.773 5.068 4.550 -0.426 0.000 0.324 229 Y C 0.614 176.685 175.900 0.285 0.000 1.214 229 Y CA -1.193 56.990 58.100 0.138 0.000 1.260 229 Y CB 1.399 39.977 38.460 0.196 0.000 1.311 229 Y HN 0.345 nan 8.280 nan 0.000 0.505 230 M N 0.526 120.368 119.600 0.403 0.000 2.664 230 M HA 0.688 4.912 4.480 -0.426 0.000 0.279 230 M C -1.734 174.558 176.300 -0.013 0.000 1.275 230 M CA -0.972 54.474 55.300 0.244 0.000 0.829 230 M CB 2.197 34.794 32.600 -0.004 0.000 1.727 230 M HN 0.356 nan 8.290 nan 0.000 0.459 231 M N 2.113 121.656 119.600 -0.094 0.000 2.378 231 M HA 0.547 4.772 4.480 -0.426 0.000 0.289 231 M C -1.406 174.933 176.300 0.066 0.000 1.136 231 M CA -0.388 54.867 55.300 -0.074 0.000 0.917 231 M CB 2.173 34.523 32.600 -0.417 0.000 1.669 231 M HN 0.896 nan 8.290 nan 0.000 0.461 232 L N 3.251 124.551 121.223 0.129 0.000 2.464 232 L HA 0.199 4.283 4.340 -0.426 0.000 0.264 232 L C -1.268 175.717 176.870 0.191 0.000 1.199 232 L CA -1.436 53.432 54.840 0.048 0.000 0.818 232 L CB 0.035 42.065 42.059 -0.050 0.000 1.102 232 L HN 0.431 nan 8.230 nan 0.000 0.473 233 P HA -0.194 nan 4.420 nan 0.000 0.216 233 P C 1.481 178.928 177.300 0.245 0.000 1.154 233 P CA 1.754 65.029 63.100 0.292 0.000 0.865 233 P CB -0.063 31.767 31.700 0.216 0.000 0.789 234 T N -3.571 111.102 114.554 0.198 0.000 2.833 234 T HA -0.149 3.946 4.350 -0.426 0.000 0.269 234 T C 1.425 176.255 174.700 0.217 0.000 1.054 234 T CA 1.358 63.593 62.100 0.224 0.000 1.135 234 T CB -1.045 67.967 68.868 0.240 0.000 0.869 234 T HN 0.057 nan 8.240 nan 0.000 0.466 235 D N 0.405 120.950 120.400 0.241 0.000 2.097 235 D HA -0.072 4.312 4.640 -0.426 0.000 0.195 235 D C 1.726 178.048 176.300 0.037 0.000 0.989 235 D CA 1.137 55.289 54.000 0.252 0.000 0.827 235 D CB -0.531 40.479 40.800 0.351 0.000 0.966 235 D HN 0.492 nan 8.370 nan 0.000 0.456 236 Y N 1.495 121.698 120.300 -0.162 0.000 2.293 236 Y HA -0.181 4.112 4.550 -0.427 0.000 0.291 236 Y C 2.533 178.312 175.900 -0.201 0.000 1.137 236 Y CA 1.075 58.943 58.100 -0.386 0.000 1.202 236 Y CB -0.030 38.006 38.460 -0.706 0.000 0.990 236 Y HN -0.171 nan 8.280 nan 0.000 0.537 237 S N 0.293 116.038 115.700 0.074 0.000 2.400 237 S HA -0.249 3.965 4.470 -0.426 0.000 0.234 237 S C 1.860 176.518 174.600 0.097 0.000 1.049 237 S CA 1.716 59.989 58.200 0.122 0.000 1.039 237 S CB -0.564 62.772 63.200 0.227 0.000 0.856 237 S HN 0.492 nan 8.310 nan 0.000 0.465 238 L N 0.891 122.126 121.223 0.020 0.000 2.362 238 L HA 0.003 4.088 4.340 -0.426 0.000 0.219 238 L C 1.776 178.633 176.870 -0.023 0.000 1.134 238 L CA 0.891 55.750 54.840 0.030 0.000 0.807 238 L CB -0.539 41.490 42.059 -0.051 0.000 0.927 238 L HN 0.490 nan 8.230 nan 0.000 0.447 239 I N -5.456 114.988 120.570 -0.211 0.000 4.082 239 I HA 0.066 3.981 4.170 -0.426 0.000 0.337 239 I C 1.746 177.722 176.117 -0.235 0.000 1.352 239 I CA 0.029 61.180 61.300 -0.248 0.000 1.097 239 I CB 0.142 37.903 38.000 -0.398 0.000 1.048 239 I HN 0.100 nan 8.210 nan 0.000 0.393 240 Q N 1.302 120.995 119.800 -0.178 0.000 2.204 240 Q HA 0.064 4.148 4.340 -0.426 0.000 0.198 240 Q C 0.542 176.536 176.000 -0.010 0.000 0.946 240 Q CA 0.601 56.359 55.803 -0.076 0.000 0.859 240 Q CB 0.302 29.042 28.738 0.004 0.000 0.946 240 Q HN 0.510 nan 8.270 nan 0.000 0.474 241 D N 0.529 120.947 120.400 0.030 0.000 2.264 241 D HA 0.048 4.432 4.640 -0.426 0.000 0.250 241 D C -2.005 174.275 176.300 -0.033 0.000 1.113 241 D CA -2.008 51.981 54.000 -0.018 0.000 0.871 241 D CB 1.763 42.511 40.800 -0.086 0.000 1.167 241 D HN -0.141 nan 8.370 nan 0.000 0.447 242 P HA -0.085 nan 4.420 nan 0.000 0.217 242 P C 1.081 178.351 177.300 -0.051 0.000 1.150 242 P CA 1.186 64.259 63.100 -0.045 0.000 0.832 242 P CB 0.412 32.085 31.700 -0.044 0.000 0.787 243 K N -1.186 119.156 120.400 -0.097 0.000 2.025 243 K HA -0.131 3.933 4.320 -0.426 0.000 0.207 243 K C 2.326 178.924 176.600 -0.002 0.000 1.049 243 K CA 1.424 57.655 56.287 -0.094 0.000 0.933 243 K CB -0.631 31.765 32.500 -0.174 0.000 0.714 243 K HN 0.247 nan 8.250 nan 0.000 0.438 244 Y N 0.534 120.815 120.300 -0.032 0.000 2.224 244 Y HA -0.233 4.058 4.550 -0.432 0.000 0.289 244 Y C 2.334 178.194 175.900 -0.066 0.000 1.146 244 Y CA 0.093 58.171 58.100 -0.037 0.000 1.182 244 Y CB -0.031 38.423 38.460 -0.010 0.000 0.983 244 Y HN 0.067 nan 8.280 nan 0.000 0.524 245 L N -0.558 120.713 121.223 0.080 0.000 2.083 245 L HA -0.191 3.894 4.340 -0.426 0.000 0.209 245 L C 2.511 179.357 176.870 -0.040 0.000 1.083 245 L CA 1.681 56.519 54.840 -0.004 0.000 0.752 245 L CB -0.880 41.158 42.059 -0.035 0.000 0.899 245 L HN 0.032 nan 8.230 nan 0.000 0.433 246 S N -0.586 115.089 115.700 -0.042 0.000 2.370 246 S HA -0.173 4.042 4.470 -0.426 0.000 0.226 246 S C 1.945 176.461 174.600 -0.139 0.000 1.033 246 S CA 1.890 60.046 58.200 -0.075 0.000 1.011 246 S CB -0.417 62.746 63.200 -0.061 0.000 0.852 246 S HN 0.545 nan 8.310 nan 0.000 0.457 247 I N 0.635 121.107 120.570 -0.164 0.000 2.406 247 I HA -0.063 3.851 4.170 -0.426 0.000 0.249 247 I C 2.217 178.031 176.117 -0.505 0.000 1.122 247 I CA 0.480 61.553 61.300 -0.379 0.000 1.431 247 I CB -0.416 37.387 38.000 -0.328 0.000 1.087 247 I HN 0.135 nan 8.210 nan 0.000 0.424 248 V N 1.406 121.181 119.914 -0.232 0.000 2.282 248 V HA -0.349 3.515 4.120 -0.426 0.000 0.249 248 V C 2.475 178.472 176.094 -0.161 0.000 1.057 248 V CA 2.063 64.292 62.300 -0.118 0.000 1.032 248 V CB -0.808 31.038 31.823 0.037 0.000 0.645 248 V HN 0.409 nan 8.190 nan 0.000 0.447 249 K N -0.364 119.958 120.400 -0.130 0.000 2.103 249 K HA -0.241 3.823 4.320 -0.426 0.000 0.207 249 K C 2.245 178.772 176.600 -0.122 0.000 1.048 249 K CA 1.739 57.969 56.287 -0.095 0.000 0.930 249 K CB -0.225 32.230 32.500 -0.073 0.000 0.716 249 K HN 0.564 nan 8.250 nan 0.000 0.444 250 E N 0.288 120.365 120.200 -0.205 0.000 2.058 250 E HA -0.208 3.887 4.350 -0.426 0.000 0.194 250 E C 1.763 178.318 176.600 -0.076 0.000 0.997 250 E CA 1.439 57.732 56.400 -0.179 0.000 0.801 250 E CB -0.054 29.465 29.700 -0.302 0.000 0.746 250 E HN 0.466 nan 8.360 nan 0.000 0.450 251 Y N -0.469 119.663 120.300 -0.280 0.000 2.263 251 Y HA -0.071 4.222 4.550 -0.429 0.000 0.292 251 Y C 2.444 178.160 175.900 -0.308 0.000 1.130 251 Y CA -0.051 57.796 58.100 -0.421 0.000 1.179 251 Y CB -0.017 37.764 38.460 -1.131 0.000 0.998 251 Y HN 0.177 nan 8.280 nan 0.000 0.532 252 A N 0.724 123.503 122.820 -0.067 0.000 1.908 252 A HA -0.265 3.800 4.320 -0.426 0.000 0.218 252 A C 2.007 179.603 177.584 0.020 0.000 1.181 252 A CA 2.026 54.084 52.037 0.035 0.000 0.627 252 A CB -0.818 18.209 19.000 0.045 0.000 0.818 252 A HN 0.535 nan 8.150 nan 0.000 0.445 253 N N -1.082 117.620 118.700 0.003 0.000 2.446 253 N HA -0.092 4.392 4.740 -0.426 0.000 0.179 253 N C -0.874 174.646 175.510 0.016 0.000 1.054 253 N CA 0.917 53.971 53.050 0.006 0.000 0.905 253 N CB 0.171 38.654 38.487 -0.006 0.000 0.973 253 N HN 0.320 nan 8.380 nan 0.000 0.448 254 D N 0.472 120.895 120.400 0.039 0.000 2.328 254 D HA 0.069 4.454 4.640 -0.426 0.000 0.243 254 D C 0.516 176.853 176.300 0.062 0.000 1.324 254 D CA -0.337 53.689 54.000 0.044 0.000 0.966 254 D CB 0.999 41.835 40.800 0.061 0.000 1.324 254 D HN 0.037 nan 8.370 nan 0.000 0.549 255 Q N 1.841 121.640 119.800 -0.003 0.000 2.135 255 Q HA -0.187 3.897 4.340 -0.426 0.000 0.204 255 Q C 0.337 176.232 176.000 -0.176 0.000 0.981 255 Q CA 2.139 57.906 55.803 -0.060 0.000 0.856 255 Q CB 0.372 28.967 28.738 -0.238 0.000 0.902 255 Q HN 0.470 nan 8.270 nan 0.000 0.425 256 D N -0.053 120.253 120.400 -0.156 0.000 2.117 256 D HA -0.182 4.202 4.640 -0.426 0.000 0.197 256 D C 1.701 178.023 176.300 0.038 0.000 0.987 256 D CA 1.206 55.152 54.000 -0.091 0.000 0.829 256 D CB -0.048 40.722 40.800 -0.050 0.000 0.961 256 D HN 0.040 nan 8.370 nan 0.000 0.460 257 K N 0.368 120.811 120.400 0.072 0.000 2.057 257 K HA -0.109 3.955 4.320 -0.426 0.000 0.206 257 K C 1.685 178.345 176.600 0.100 0.000 1.050 257 K CA 0.764 57.127 56.287 0.125 0.000 0.935 257 K CB -0.614 31.995 32.500 0.181 0.000 0.715 257 K HN 0.183 nan 8.250 nan 0.000 0.439 258 F N 0.142 120.018 119.950 -0.124 0.000 2.134 258 F HA -0.068 4.202 4.527 -0.429 0.000 0.299 258 F C 1.639 177.455 175.800 0.027 0.000 1.097 258 F CA 1.335 59.060 58.000 -0.458 0.000 1.264 258 F CB -0.659 38.111 39.000 -0.384 0.000 1.001 258 F HN 0.055 nan 8.300 nan 0.000 0.479 259 F N 0.539 120.263 119.950 -0.376 0.000 2.095 259 F HA -0.260 4.012 4.527 -0.425 0.000 0.298 259 F C 2.355 178.031 175.800 -0.207 0.000 1.104 259 F CA 1.177 58.966 58.000 -0.353 0.000 1.232 259 F CB -0.329 38.591 39.000 -0.135 0.000 0.987 259 F HN -0.081 nan 8.300 nan 0.000 0.475 260 K N 0.375 120.819 120.400 0.073 0.000 2.032 260 K HA -0.175 3.890 4.320 -0.426 0.000 0.209 260 K C 1.442 178.042 176.600 0.000 0.000 1.048 260 K CA 1.709 58.017 56.287 0.034 0.000 0.927 260 K CB -0.433 32.097 32.500 0.051 0.000 0.712 260 K HN 0.094 nan 8.250 nan 0.000 0.441 261 D N -0.733 119.661 120.400 -0.009 0.000 2.149 261 D HA -0.100 4.284 4.640 -0.426 0.000 0.201 261 D C 1.622 177.910 176.300 -0.021 0.000 0.972 261 D CA 0.615 54.623 54.000 0.013 0.000 0.835 261 D CB -0.166 40.687 40.800 0.088 0.000 0.966 261 D HN 0.084 nan 8.370 nan 0.000 0.476 262 F N 1.109 120.906 119.950 -0.255 0.000 2.134 262 F HA -0.196 4.078 4.527 -0.421 0.000 0.299 262 F C 2.502 178.211 175.800 -0.151 0.000 1.097 262 F CA 1.341 59.195 58.000 -0.244 0.000 1.264 262 F CB -0.216 38.476 39.000 -0.514 0.000 1.001 262 F HN -0.153 nan 8.300 nan 0.000 0.479 263 S N 0.115 115.782 115.700 -0.055 0.000 2.353 263 S HA -0.245 3.969 4.470 -0.426 0.000 0.222 263 S C 2.063 176.609 174.600 -0.089 0.000 1.035 263 S CA 1.893 60.053 58.200 -0.067 0.000 1.025 263 S CB -0.326 62.847 63.200 -0.045 0.000 0.902 263 S HN 0.473 nan 8.310 nan 0.000 0.440 264 K N 0.949 121.304 120.400 -0.074 0.000 2.057 264 K HA 0.004 4.068 4.320 -0.426 0.000 0.207 264 K C 2.377 178.921 176.600 -0.093 0.000 1.049 264 K CA 1.284 57.530 56.287 -0.069 0.000 0.931 264 K CB -0.381 32.094 32.500 -0.041 0.000 0.714 264 K HN 0.424 nan 8.250 nan 0.000 0.440 265 A N 0.678 123.422 122.820 -0.126 0.000 1.930 265 A HA -0.117 3.948 4.320 -0.426 0.000 0.217 265 A C 1.993 179.484 177.584 -0.156 0.000 1.175 265 A CA 0.970 52.928 52.037 -0.132 0.000 0.627 265 A CB -0.612 18.302 19.000 -0.143 0.000 0.815 265 A HN 0.338 nan 8.150 nan 0.000 0.443 266 F N 0.232 119.882 119.950 -0.500 0.000 2.163 266 F HA -0.097 4.175 4.527 -0.425 0.000 0.297 266 F C 2.329 178.015 175.800 -0.190 0.000 1.094 266 F CA 1.678 59.404 58.000 -0.456 0.000 1.290 266 F CB 0.031 38.577 39.000 -0.757 0.000 1.017 266 F HN 0.395 nan 8.300 nan 0.000 0.483 267 E N 0.757 120.879 120.200 -0.130 0.000 2.038 267 E HA -0.341 3.753 4.350 -0.426 0.000 0.195 267 E C 2.261 178.764 176.600 -0.162 0.000 1.000 267 E CA 1.785 58.097 56.400 -0.147 0.000 0.803 267 E CB -0.233 29.406 29.700 -0.102 0.000 0.750 267 E HN 0.379 nan 8.360 nan 0.000 0.448 268 K N 0.353 120.677 120.400 -0.127 0.000 2.074 268 K HA -0.218 3.846 4.320 -0.426 0.000 0.209 268 K C 2.334 178.862 176.600 -0.119 0.000 1.048 268 K CA 1.514 57.736 56.287 -0.108 0.000 0.926 268 K CB -0.306 32.155 32.500 -0.065 0.000 0.713 268 K HN 0.193 nan 8.250 nan 0.000 0.444 269 L N 1.260 122.425 121.223 -0.097 0.000 2.042 269 L HA -0.126 3.958 4.340 -0.426 0.000 0.210 269 L C 1.890 178.695 176.870 -0.108 0.000 1.076 269 L CA 1.600 56.418 54.840 -0.038 0.000 0.749 269 L CB -0.206 41.885 42.059 0.053 0.000 0.893 269 L HN 0.254 nan 8.230 nan 0.000 0.432 270 L N -1.013 120.087 121.223 -0.205 0.000 2.478 270 L HA -0.052 4.032 4.340 -0.426 0.000 0.223 270 L C 1.714 178.510 176.870 -0.124 0.000 1.140 270 L CA 0.727 55.463 54.840 -0.173 0.000 0.842 270 L CB -0.372 41.546 42.059 -0.235 0.000 0.953 270 L HN 0.403 nan 8.230 nan 0.000 0.452 271 E N -1.224 118.889 120.200 -0.145 0.000 2.526 271 E HA 0.069 4.163 4.350 -0.426 0.000 0.208 271 E C -0.035 176.420 176.600 -0.243 0.000 0.997 271 E CA -0.399 55.945 56.400 -0.093 0.000 0.961 271 E CB 0.427 30.130 29.700 0.005 0.000 1.030 271 E HN 0.287 nan 8.360 nan 0.000 0.483 272 N N 1.098 119.537 118.700 -0.435 0.000 2.294 272 N HA -0.058 4.427 4.740 -0.426 0.000 0.263 272 N C 0.986 175.797 175.510 -1.165 0.000 1.281 272 N CA 1.549 54.007 53.050 -0.987 0.000 0.846 272 N CB 0.899 38.623 38.487 -1.271 0.000 1.061 272 N HN 0.395 nan 8.380 nan 0.000 0.478 273 G N 1.539 109.746 108.800 -0.990 0.000 2.195 273 G HA2 -0.263 3.441 3.960 -0.426 0.000 0.246 273 G HA3 -0.263 3.441 3.960 -0.426 0.000 0.246 273 G C 0.104 174.882 174.900 -0.204 0.000 0.984 273 G CA -0.129 44.735 45.100 -0.393 0.000 0.633 273 G HN 0.543 nan 8.290 nan 0.000 0.525 274 I N 1.779 122.182 120.570 -0.278 0.000 2.377 274 I HA 0.429 4.343 4.170 -0.426 0.000 0.293 274 I C 0.130 176.004 176.117 -0.404 0.000 0.987 274 I CA -0.612 60.472 61.300 -0.360 0.000 1.185 274 I CB 1.976 39.711 38.000 -0.440 0.000 1.341 274 I HN -0.030 nan 8.210 nan 0.000 0.455 275 T N 6.361 120.668 114.554 -0.410 0.000 2.733 275 T HA 0.426 4.520 4.350 -0.426 0.000 0.294 275 T C -0.455 174.011 174.700 -0.390 0.000 0.956 275 T CA -0.177 61.750 62.100 -0.288 0.000 0.987 275 T CB 0.018 68.781 68.868 -0.175 0.000 0.920 275 T HN 0.098 nan 8.240 nan 0.000 0.470 276 F N 4.633 124.533 119.950 -0.084 0.000 2.405 276 F HA 0.380 4.650 4.527 -0.428 0.000 0.355 276 F C -1.627 174.131 175.800 -0.071 0.000 1.121 276 F CA -2.454 55.492 58.000 -0.090 0.000 1.112 276 F CB 0.475 39.397 39.000 -0.129 0.000 1.126 276 F HN 0.364 nan 8.300 nan 0.000 0.481 277 P HA 0.134 nan 4.420 nan 0.000 0.268 277 P C 0.787 178.112 177.300 0.042 0.000 1.208 277 P CA -0.017 63.105 63.100 0.037 0.000 0.777 277 P CB 0.580 32.295 31.700 0.025 0.000 0.875 278 K N 1.822 122.233 120.400 0.018 0.000 2.113 278 K HA -0.185 3.879 4.320 -0.426 0.000 0.208 278 K C 1.035 177.633 176.600 -0.003 0.000 1.047 278 K CA 2.275 58.564 56.287 0.005 0.000 0.928 278 K CB -1.394 31.105 32.500 -0.002 0.000 0.716 278 K HN 0.817 nan 8.250 nan 0.000 0.446 279 D N -1.083 119.319 120.400 0.004 0.000 2.388 279 D HA 0.378 4.762 4.640 -0.426 0.000 0.221 279 D C 0.528 176.830 176.300 0.003 0.000 1.133 279 D CA 0.239 54.239 54.000 -0.000 0.000 0.831 279 D CB -0.469 40.334 40.800 0.005 0.000 0.962 279 D HN 0.467 nan 8.370 nan 0.000 0.502 280 A N 1.203 124.027 122.820 0.008 0.000 2.429 280 A HA 0.435 4.499 4.320 -0.426 0.000 0.242 280 A C -2.018 175.536 177.584 -0.051 0.000 1.088 280 A CA -0.819 51.221 52.037 0.005 0.000 0.784 280 A CB -0.486 18.550 19.000 0.060 0.000 1.038 280 A HN 0.111 nan 8.150 nan 0.000 0.501 281 P HA 0.181 nan 4.420 nan 0.000 0.269 281 P C -0.152 176.986 177.300 -0.270 0.000 1.215 281 P CA -0.102 62.925 63.100 -0.121 0.000 0.780 281 P CB 0.403 32.055 31.700 -0.080 0.000 0.898 282 S N 2.982 118.549 115.700 -0.221 0.000 2.573 282 S HA 0.136 4.350 4.470 -0.426 0.000 0.277 282 S C -2.036 172.299 174.600 -0.442 0.000 1.346 282 S CA -0.531 57.509 58.200 -0.267 0.000 1.034 282 S CB -0.785 62.318 63.200 -0.162 0.000 0.879 282 S HN 0.388 nan 8.310 nan 0.000 0.528 283 P HA 0.056 nan 4.420 nan 0.000 0.265 283 P C -0.763 176.343 177.300 -0.323 0.000 1.187 283 P CA 0.402 63.207 63.100 -0.492 0.000 0.766 283 P CB 0.120 31.611 31.700 -0.349 0.000 0.820 284 F N 2.345 122.167 119.950 -0.213 0.000 2.396 284 F HA 0.361 4.633 4.527 -0.424 0.000 0.343 284 F C 0.996 176.566 175.800 -0.383 0.000 1.104 284 F CA -0.737 57.097 58.000 -0.275 0.000 1.161 284 F CB 0.611 39.395 39.000 -0.360 0.000 1.146 284 F HN 0.013 nan 8.300 nan 0.000 0.522 285 I N 4.462 124.970 120.570 -0.103 0.000 2.359 285 I HA 0.215 4.129 4.170 -0.426 0.000 0.284 285 I C -0.765 175.310 176.117 -0.069 0.000 1.018 285 I CA -0.571 60.658 61.300 -0.118 0.000 1.173 285 I CB 0.666 38.631 38.000 -0.058 0.000 1.326 285 I HN 0.372 nan 8.210 nan 0.000 0.462 286 F N 4.799 124.788 119.950 0.065 0.000 2.399 286 F HA 0.293 4.564 4.527 -0.428 0.000 0.342 286 F C 0.935 176.561 175.800 -0.290 0.000 1.106 286 F CA -0.528 57.351 58.000 -0.203 0.000 1.196 286 F CB 0.521 39.150 39.000 -0.618 0.000 1.163 286 F HN 0.290 nan 8.300 nan 0.000 0.547 287 K N 1.057 121.418 120.400 -0.065 0.000 2.326 287 K HA 0.260 4.325 4.320 -0.426 0.000 0.275 287 K C 0.350 176.831 176.600 -0.198 0.000 1.018 287 K CA -0.456 55.782 56.287 -0.082 0.000 0.962 287 K CB 0.482 32.980 32.500 -0.003 0.000 0.953 287 K HN 0.756 nan 8.250 nan 0.000 0.475 288 T N -0.534 114.011 114.554 -0.014 0.000 2.813 288 T HA 0.114 4.208 4.350 -0.426 0.000 0.297 288 T C 1.535 176.320 174.700 0.141 0.000 1.036 288 T CA -0.647 61.539 62.100 0.142 0.000 1.044 288 T CB 0.441 69.395 68.868 0.144 0.000 0.993 288 T HN 0.445 nan 8.240 nan 0.000 0.535 289 L N 0.072 121.415 121.223 0.200 0.000 2.012 289 L HA -0.125 3.959 4.340 -0.426 0.000 0.210 289 L C 3.093 180.012 176.870 0.082 0.000 1.073 289 L CA 1.979 56.894 54.840 0.124 0.000 0.748 289 L CB -0.703 41.418 42.059 0.103 0.000 0.891 289 L HN 0.889 nan 8.230 nan 0.000 0.431 290 E N 0.389 120.637 120.200 0.081 0.000 2.058 290 E HA -0.276 3.818 4.350 -0.426 0.000 0.194 290 E C 1.999 178.630 176.600 0.053 0.000 0.997 290 E CA 1.549 57.986 56.400 0.062 0.000 0.801 290 E CB 0.040 29.777 29.700 0.062 0.000 0.746 290 E HN 0.477 nan 8.360 nan 0.000 0.450 291 E N -0.280 119.953 120.200 0.055 0.000 2.265 291 E HA -0.195 3.899 4.350 -0.426 0.000 0.196 291 E C 1.771 178.395 176.600 0.039 0.000 0.996 291 E CA 0.851 57.277 56.400 0.043 0.000 0.832 291 E CB 0.100 29.824 29.700 0.039 0.000 0.756 291 E HN 0.327 nan 8.360 nan 0.000 0.491 292 Q N -1.282 118.544 119.800 0.042 0.000 2.356 292 Q HA 0.127 4.211 4.340 -0.426 0.000 0.205 292 Q C 0.915 176.936 176.000 0.035 0.000 0.901 292 Q CA 0.363 56.188 55.803 0.037 0.000 0.938 292 Q CB 1.207 29.968 28.738 0.037 0.000 1.081 292 Q HN 0.334 nan 8.270 nan 0.000 0.517 293 G N 0.844 109.666 108.800 0.037 0.000 2.143 293 G HA2 -0.270 3.434 3.960 -0.426 0.000 0.248 293 G HA3 -0.270 3.434 3.960 -0.426 0.000 0.248 293 G C -0.002 174.917 174.900 0.033 0.000 0.991 293 G CA 0.169 45.289 45.100 0.032 0.000 0.689 293 G HN 0.222 nan 8.290 nan 0.000 0.522 294 L N 0.000 121.246 121.223 0.039 0.000 2.949 294 L HA 0.000 4.084 4.340 -0.426 0.000 0.249 294 L CA 0.000 54.862 54.840 0.037 0.000 0.813 294 L CB 0.000 42.084 42.059 0.041 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502