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 1n0l_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSLDRTRAV FDGSEKSXTL DISNDNKQLP YLAQAWIENE NQEKIITGPV DATA SEQUENCE IATPPVQRLE PGAKSXVRLS TTPDISKLPQ DRESLFYFNL REIPPRSEKA DATA SEQUENCE NVLQIALQTK IKLFYRPAAI KTRPNEVWQD QLILNKVSGG YRIENPTPYY DATA SEQUENCE VTVIGLGGSE KQAEEGEFET VXLSPRSEQT VKSANYNTPY LSYINDYGGR DATA SEQUENCE PVLSFIcNGS RcSVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.301 177.584 -0.471 0.000 1.274 1 A CA 0.000 51.705 52.037 -0.554 0.000 0.836 1 A CB 0.000 18.870 19.000 -0.217 0.000 0.831 2 V N 2.900 122.512 119.914 -0.504 0.000 2.479 2 V HA 0.511 4.738 4.120 0.178 0.000 0.281 2 V C 0.919 176.944 176.094 -0.115 0.000 1.031 2 V CA 0.824 62.983 62.300 -0.234 0.000 1.038 2 V CB 0.995 32.747 31.823 -0.118 0.000 0.981 2 V HN 1.229 nan 8.190 nan 0.000 0.478 3 S N 6.038 121.697 115.700 -0.069 0.000 2.536 3 S HA 0.818 5.394 4.470 0.178 0.000 0.298 3 S C -1.084 173.518 174.600 0.004 0.000 1.083 3 S CA -0.818 57.363 58.200 -0.031 0.000 0.995 3 S CB 2.004 65.183 63.200 -0.034 0.000 1.058 3 S HN 0.543 nan 8.310 nan 0.000 0.488 4 L N 2.187 123.423 121.223 0.022 0.000 2.329 4 L HA 0.564 5.010 4.340 0.178 0.000 0.279 4 L C 0.580 177.468 176.870 0.030 0.000 1.014 4 L CA -0.366 54.503 54.840 0.047 0.000 0.814 4 L CB 1.578 43.692 42.059 0.091 0.000 1.257 4 L HN 0.919 nan 8.230 nan 0.000 0.424 5 D N 2.320 122.732 120.400 0.019 0.000 2.371 5 D HA -0.056 4.691 4.640 0.178 0.000 0.221 5 D C 0.160 176.472 176.300 0.020 0.000 0.986 5 D CA 0.599 54.606 54.000 0.011 0.000 0.899 5 D CB 0.036 40.834 40.800 -0.002 0.000 0.902 5 D HN 0.595 nan 8.370 nan 0.000 0.530 6 R N -1.932 118.586 120.500 0.029 0.000 2.764 6 R HA 0.467 4.914 4.340 0.178 0.000 0.270 6 R C -0.026 176.308 176.300 0.057 0.000 1.014 6 R CA -0.534 55.592 56.100 0.043 0.000 0.904 6 R CB 0.282 30.604 30.300 0.037 0.000 1.236 6 R HN -0.098 nan 8.270 nan 0.000 0.466 7 T N -2.056 112.539 114.554 0.068 0.000 3.069 7 T HA 0.208 4.664 4.350 0.178 0.000 0.252 7 T C 0.398 175.146 174.700 0.081 0.000 1.053 7 T CA -0.261 61.883 62.100 0.072 0.000 0.964 7 T CB -0.230 68.679 68.868 0.068 0.000 1.005 7 T HN 0.715 nan 8.240 nan 0.000 0.532 8 R N -0.468 120.082 120.500 0.084 0.000 2.690 8 R HA 0.748 5.194 4.340 0.178 0.000 0.269 8 R C -2.230 174.116 176.300 0.077 0.000 1.037 8 R CA -1.082 55.064 56.100 0.077 0.000 0.877 8 R CB 0.972 31.388 30.300 0.193 0.000 1.255 8 R HN 0.078 nan 8.270 nan 0.000 0.467 9 A N 1.549 124.393 122.820 0.040 0.000 2.393 9 A HA 0.629 5.056 4.320 0.178 0.000 0.306 9 A C -1.109 176.572 177.584 0.162 0.000 1.050 9 A CA -0.778 51.293 52.037 0.056 0.000 0.724 9 A CB 2.182 21.159 19.000 -0.039 0.000 1.248 9 A HN 0.363 nan 8.150 nan 0.000 0.424 10 V N 2.479 122.506 119.914 0.188 0.000 2.384 10 V HA 0.347 4.573 4.120 0.178 0.000 0.287 10 V C -0.861 175.325 176.094 0.153 0.000 1.020 10 V CA -0.202 62.244 62.300 0.244 0.000 0.850 10 V CB 1.027 32.973 31.823 0.205 0.000 0.987 10 V HN 0.772 nan 8.190 nan 0.000 0.436 11 F N 4.332 124.321 119.950 0.066 0.000 2.350 11 F HA 0.362 4.836 4.527 -0.089 0.000 0.365 11 F C 0.653 176.406 175.800 -0.078 0.000 1.122 11 F CA -0.611 57.397 58.000 0.014 0.000 1.139 11 F CB 0.720 39.765 39.000 0.075 0.000 1.220 11 F HN 0.548 nan 8.300 nan 0.000 0.499 12 D N 4.753 124.968 120.400 -0.309 0.000 2.346 12 D HA 0.043 4.789 4.640 0.178 0.000 0.267 12 D C 1.485 177.707 176.300 -0.130 0.000 1.320 12 D CA 0.475 54.351 54.000 -0.206 0.000 0.951 12 D CB 1.292 41.964 40.800 -0.213 0.000 1.079 12 D HN 0.814 nan 8.370 nan 0.000 0.509 13 G N 2.718 111.445 108.800 -0.122 0.000 2.499 13 G HA2 -0.275 3.792 3.960 0.178 0.000 0.221 13 G HA3 -0.275 3.792 3.960 0.178 0.000 0.221 13 G C 1.281 176.247 174.900 0.112 0.000 1.109 13 G CA 1.045 46.130 45.100 -0.025 0.000 0.749 13 G HN 0.553 nan 8.290 nan 0.000 0.568 14 S N -0.501 115.213 115.700 0.024 0.000 2.671 14 S HA 0.243 4.819 4.470 0.178 0.000 0.220 14 S C 0.297 174.912 174.600 0.025 0.000 0.951 14 S CA -0.127 58.093 58.200 0.033 0.000 0.932 14 S CB 0.275 63.477 63.200 0.002 0.000 0.777 14 S HN 0.255 nan 8.310 nan 0.000 0.508 15 E N 0.997 121.210 120.200 0.021 0.000 2.299 15 E HA 0.405 4.861 4.350 0.178 0.000 0.265 15 E C -0.116 176.565 176.600 0.135 0.000 0.911 15 E CA -0.635 55.755 56.400 -0.015 0.000 0.789 15 E CB 1.587 31.168 29.700 -0.198 0.000 1.246 15 E HN 0.182 nan 8.360 nan 0.000 0.427 16 K N 0.082 120.556 120.400 0.124 0.000 2.262 16 K HA 0.071 4.497 4.320 0.178 0.000 0.200 16 K C 0.815 177.618 176.600 0.339 0.000 1.049 16 K CA 0.477 56.890 56.287 0.211 0.000 0.979 16 K CB 0.325 32.893 32.500 0.114 0.000 0.773 16 K HN 0.521 nan 8.250 nan 0.000 0.474 20 L N 1.580 122.738 121.223 -0.109 0.000 2.356 20 L HA 0.572 5.019 4.340 0.178 0.000 0.277 20 L C -0.898 175.937 176.870 -0.058 0.000 0.996 20 L CA -1.032 53.728 54.840 -0.134 0.000 0.822 20 L CB 1.807 43.686 42.059 -0.300 0.000 1.256 20 L HN 0.684 nan 8.230 nan 0.000 0.413 21 D N 4.068 124.446 120.400 -0.037 0.000 2.308 21 D HA 0.553 5.299 4.640 0.178 0.000 0.251 21 D C -0.215 176.089 176.300 0.007 0.000 1.127 21 D CA 0.159 54.153 54.000 -0.010 0.000 0.876 21 D CB 1.654 42.447 40.800 -0.012 0.000 1.176 21 D HN 0.392 nan 8.370 nan 0.000 0.446 22 I N -1.712 118.871 120.570 0.021 0.000 3.042 22 I HA 0.780 5.057 4.170 0.178 0.000 0.310 22 I C -0.725 175.402 176.117 0.016 0.000 1.117 22 I CA -0.893 60.425 61.300 0.030 0.000 1.003 22 I CB 2.455 40.491 38.000 0.061 0.000 1.228 22 I HN 0.314 nan 8.210 nan 0.000 0.443 23 S N 1.533 117.235 115.700 0.003 0.000 2.552 23 S HA 0.439 5.015 4.470 0.178 0.000 0.272 23 S C -1.507 173.068 174.600 -0.042 0.000 1.150 23 S CA -0.878 57.316 58.200 -0.010 0.000 0.849 23 S CB 1.429 64.622 63.200 -0.012 0.000 1.113 23 S HN 0.890 nan 8.310 nan 0.000 0.458 24 N N 0.999 119.676 118.700 -0.039 0.000 2.501 24 N HA 0.327 5.173 4.740 0.178 0.000 0.245 24 N C -0.546 174.925 175.510 -0.066 0.000 0.974 24 N CA -0.535 52.462 53.050 -0.088 0.000 0.941 24 N CB 0.760 39.239 38.487 -0.013 0.000 1.122 24 N HN 0.617 nan 8.380 nan 0.000 0.507 25 D N 1.041 121.383 120.400 -0.096 0.000 2.325 25 D HA -0.042 4.705 4.640 0.178 0.000 0.225 25 D C -0.254 176.021 176.300 -0.041 0.000 1.096 25 D CA 0.079 54.045 54.000 -0.056 0.000 0.844 25 D CB 0.068 40.836 40.800 -0.054 0.000 0.925 25 D HN 0.483 nan 8.370 nan 0.000 0.513 26 N N 1.881 120.557 118.700 -0.041 0.000 2.458 26 N HA -0.024 4.823 4.740 0.178 0.000 0.270 26 N C 1.076 176.608 175.510 0.037 0.000 1.102 26 N CA -0.187 52.873 53.050 0.017 0.000 0.967 26 N CB 1.143 39.686 38.487 0.094 0.000 1.078 26 N HN -0.226 nan 8.380 nan 0.000 0.471 27 K N 2.982 123.402 120.400 0.033 0.000 2.155 27 K HA -0.072 4.354 4.320 0.178 0.000 0.203 27 K C 0.927 177.550 176.600 0.038 0.000 1.052 27 K CA 1.424 57.729 56.287 0.030 0.000 0.948 27 K CB 0.246 32.759 32.500 0.022 0.000 0.728 27 K HN 0.610 nan 8.250 nan 0.000 0.448 28 Q N -0.708 119.121 119.800 0.049 0.000 2.353 28 Q HA 0.289 4.736 4.340 0.178 0.000 0.240 28 Q C 0.155 176.188 176.000 0.056 0.000 0.868 28 Q CA 0.170 56.000 55.803 0.045 0.000 0.944 28 Q CB 0.772 29.533 28.738 0.037 0.000 1.104 28 Q HN 0.074 nan 8.270 nan 0.000 0.531 29 L N 2.079 123.354 121.223 0.087 0.000 2.342 29 L HA 0.589 5.035 4.340 0.178 0.000 0.271 29 L C -2.393 174.566 176.870 0.147 0.000 1.008 29 L CA -2.375 52.521 54.840 0.094 0.000 0.818 29 L CB 1.905 44.014 42.059 0.083 0.000 1.296 29 L HN -0.106 nan 8.230 nan 0.000 0.427 30 P HA 0.276 nan 4.420 nan 0.000 0.286 30 P C -1.705 175.674 177.300 0.133 0.000 1.261 30 P CA -0.356 62.816 63.100 0.119 0.000 0.821 30 P CB 1.237 32.970 31.700 0.056 0.000 1.013 31 Y N 0.330 120.643 120.300 0.021 0.000 2.562 31 Y HA 0.464 5.121 4.550 0.178 0.000 0.343 31 Y C 0.314 176.231 175.900 0.028 0.000 1.025 31 Y CA -1.029 57.085 58.100 0.023 0.000 1.082 31 Y CB 2.144 40.619 38.460 0.025 0.000 1.264 31 Y HN 0.114 nan 8.280 nan 0.000 0.478 32 L N 2.334 123.656 121.223 0.165 0.000 2.325 32 L HA 0.758 5.204 4.340 0.178 0.000 0.278 32 L C -0.680 176.288 176.870 0.163 0.000 1.023 32 L CA -0.957 53.955 54.840 0.120 0.000 0.811 32 L CB 1.579 43.674 42.059 0.060 0.000 1.249 32 L HN 0.695 nan 8.230 nan 0.000 0.431 33 A N 3.736 126.635 122.820 0.131 0.000 2.310 33 A HA 0.533 4.960 4.320 0.178 0.000 0.304 33 A C -0.720 176.936 177.584 0.120 0.000 1.231 33 A CA -0.523 51.589 52.037 0.125 0.000 0.799 33 A CB 0.822 19.888 19.000 0.109 0.000 1.162 33 A HN 0.735 nan 8.150 nan 0.000 0.486 34 Q N 0.870 120.754 119.800 0.139 0.000 2.243 34 Q HA 0.634 5.081 4.340 0.178 0.000 0.252 34 Q C -0.171 175.926 176.000 0.161 0.000 0.909 34 Q CA -0.236 55.684 55.803 0.194 0.000 0.922 34 Q CB 1.973 30.883 28.738 0.287 0.000 1.215 34 Q HN 0.860 nan 8.270 nan 0.000 0.427 35 A N 2.907 125.833 122.820 0.177 0.000 2.414 35 A HA 0.827 5.254 4.320 0.178 0.000 0.306 35 A C -1.808 175.886 177.584 0.183 0.000 1.054 35 A CA -0.526 51.504 52.037 -0.012 0.000 0.724 35 A CB 0.838 19.889 19.000 0.085 0.000 1.267 35 A HN 0.797 nan 8.150 nan 0.000 0.418 36 W N 0.949 122.120 121.300 -0.215 0.000 3.057 36 W HA 0.705 5.480 4.660 0.193 0.000 0.328 36 W C -2.478 173.993 176.519 -0.080 0.000 1.232 36 W CA -0.814 56.475 57.345 -0.092 0.000 1.187 36 W CB 0.169 29.589 29.460 -0.067 0.000 1.417 36 W HN 0.511 nan 8.180 nan 0.000 0.569 37 I N 2.357 123.073 120.570 0.243 0.000 2.525 37 I HA 0.433 4.709 4.170 0.178 0.000 0.301 37 I C -0.052 176.261 176.117 0.328 0.000 0.992 37 I CA -0.733 60.682 61.300 0.191 0.000 1.162 37 I CB 1.868 39.960 38.000 0.153 0.000 1.332 37 I HN 0.523 nan 8.210 nan 0.000 0.458 38 E N 2.903 123.287 120.200 0.308 0.000 2.299 38 E HA 0.380 4.836 4.350 0.178 0.000 0.265 38 E C -0.989 175.828 176.600 0.363 0.000 0.911 38 E CA -0.941 55.650 56.400 0.319 0.000 0.789 38 E CB 1.487 31.342 29.700 0.258 0.000 1.246 38 E HN 0.624 nan 8.360 nan 0.000 0.427 39 N N 0.313 119.167 118.700 0.256 0.000 2.431 39 N HA -0.037 4.809 4.740 0.178 0.000 0.289 39 N C 0.844 176.402 175.510 0.080 0.000 1.277 39 N CA -0.328 52.803 53.050 0.134 0.000 0.972 39 N CB 0.248 38.778 38.487 0.072 0.000 1.143 39 N HN 0.510 nan 8.380 nan 0.000 0.578 40 E N -0.680 119.452 120.200 -0.113 0.000 2.114 40 E HA -0.235 4.221 4.350 0.178 0.000 0.199 40 E C 0.415 177.090 176.600 0.125 0.000 1.008 40 E CA 1.629 58.006 56.400 -0.039 0.000 0.810 40 E CB -0.312 29.336 29.700 -0.088 0.000 0.739 40 E HN 0.571 nan 8.360 nan 0.000 0.456 41 N N 0.092 118.832 118.700 0.067 0.000 2.313 41 N HA 0.020 4.867 4.740 0.178 0.000 0.207 41 N C -0.536 174.973 175.510 -0.002 0.000 1.141 41 N CA 0.396 53.472 53.050 0.044 0.000 0.830 41 N CB 0.375 38.877 38.487 0.025 0.000 1.008 41 N HN 0.247 nan 8.380 nan 0.000 0.481 42 Q N -0.089 119.715 119.800 0.008 0.000 2.502 42 Q HA -0.167 4.279 4.340 0.178 0.000 0.273 42 Q C -1.144 174.867 176.000 0.017 0.000 1.127 42 Q CA 0.803 56.554 55.803 -0.087 0.000 0.952 42 Q CB -1.518 27.043 28.738 -0.295 0.000 1.333 42 Q HN 0.481 nan 8.270 nan 0.000 0.494 43 E N 0.966 121.206 120.200 0.067 0.000 2.175 43 E HA 0.345 4.801 4.350 0.178 0.000 0.278 43 E C -0.329 176.344 176.600 0.120 0.000 0.969 43 E CA -0.763 55.678 56.400 0.069 0.000 0.796 43 E CB 1.464 31.192 29.700 0.046 0.000 1.104 43 E HN 0.059 nan 8.360 nan 0.000 0.395 44 K N 3.371 123.837 120.400 0.110 0.000 2.489 44 K HA 0.113 4.539 4.320 0.178 0.000 0.278 44 K C -0.741 175.921 176.600 0.104 0.000 1.000 44 K CA 0.310 56.679 56.287 0.136 0.000 1.012 44 K CB 0.377 32.858 32.500 -0.032 0.000 0.903 44 K HN 0.469 nan 8.250 nan 0.000 0.485 45 I N 5.473 126.131 120.570 0.146 0.000 2.545 45 I HA 0.188 4.465 4.170 0.178 0.000 0.292 45 I C 0.340 176.509 176.117 0.087 0.000 1.040 45 I CA -0.730 60.635 61.300 0.107 0.000 1.068 45 I CB 1.876 39.961 38.000 0.141 0.000 1.251 45 I HN 0.588 nan 8.210 nan 0.000 0.424 46 I N 2.944 123.543 120.570 0.048 0.000 4.240 46 I HA 0.063 4.340 4.170 0.178 0.000 0.331 46 I C 1.093 177.222 176.117 0.021 0.000 1.381 46 I CA 0.552 61.873 61.300 0.035 0.000 1.136 46 I CB -0.253 37.755 38.000 0.014 0.000 1.137 46 I HN 0.615 nan 8.210 nan 0.000 0.411 47 T N -1.081 113.482 114.554 0.016 0.000 3.483 47 T HA 0.639 5.095 4.350 0.178 0.000 0.258 47 T C 0.647 175.340 174.700 -0.011 0.000 1.013 47 T CA -0.011 62.090 62.100 0.002 0.000 1.078 47 T CB 0.374 69.244 68.868 0.003 0.000 1.111 47 T HN 0.507 nan 8.240 nan 0.000 0.538 48 G N 3.039 111.821 108.800 -0.029 0.000 2.760 48 G HA2 -0.105 3.962 3.960 0.178 0.000 0.246 48 G HA3 -0.105 3.962 3.960 0.178 0.000 0.246 48 G C -1.942 172.921 174.900 -0.062 0.000 1.359 48 G CA -0.338 44.716 45.100 -0.077 0.000 0.861 48 G HN 0.252 nan 8.290 nan 0.000 0.541 49 P HA 0.178 nan 4.420 nan 0.000 0.237 49 P C 0.414 177.496 177.300 -0.362 0.000 1.178 49 P CA 0.874 63.843 63.100 -0.217 0.000 0.766 49 P CB 0.254 31.824 31.700 -0.216 0.000 0.876 50 V N 2.603 122.232 119.914 -0.475 0.000 2.448 50 V HA 0.371 4.597 4.120 0.178 0.000 0.295 50 V C 0.458 176.393 176.094 -0.264 0.000 1.025 50 V CA -0.941 61.048 62.300 -0.520 0.000 0.859 50 V CB 1.850 33.154 31.823 -0.863 0.000 0.988 50 V HN -0.035 nan 8.190 nan 0.000 0.431 51 I N 1.892 122.366 120.570 -0.159 0.000 2.846 51 I HA 1.029 5.306 4.170 0.178 0.000 0.307 51 I C -0.142 175.993 176.117 0.030 0.000 1.053 51 I CA -0.913 60.365 61.300 -0.036 0.000 1.050 51 I CB 2.306 40.297 38.000 -0.015 0.000 1.239 51 I HN 0.572 nan 8.210 nan 0.000 0.439 52 A N 3.057 125.938 122.820 0.101 0.000 2.303 52 A HA 0.802 5.228 4.320 0.178 0.000 0.320 52 A C -0.400 177.267 177.584 0.139 0.000 1.192 52 A CA -0.447 51.693 52.037 0.172 0.000 0.821 52 A CB 1.163 20.327 19.000 0.273 0.000 1.188 52 A HN 0.767 nan 8.150 nan 0.000 0.492 53 T N 5.156 119.786 114.554 0.127 0.000 2.879 53 T HA 0.657 5.114 4.350 0.178 0.000 0.290 53 T C -2.890 171.870 174.700 0.101 0.000 0.993 53 T CA -0.809 61.350 62.100 0.099 0.000 0.975 53 T CB 2.002 70.912 68.868 0.071 0.000 0.981 53 T HN 0.598 nan 8.240 nan 0.000 0.439 54 P HA 0.407 nan 4.420 nan 0.000 0.282 54 P C -2.357 175.008 177.300 0.107 0.000 1.259 54 P CA -1.804 61.348 63.100 0.087 0.000 0.826 54 P CB 1.402 33.144 31.700 0.070 0.000 1.064 55 P HA -0.077 nan 4.420 nan 0.000 0.215 55 P C -0.051 177.319 177.300 0.117 0.000 1.153 55 P CA 1.414 64.583 63.100 0.114 0.000 0.853 55 P CB 0.144 31.892 31.700 0.080 0.000 0.788 56 V N -0.940 119.027 119.914 0.088 0.000 2.888 56 V HA 0.435 4.661 4.120 0.178 0.000 0.309 56 V C -0.609 175.529 176.094 0.072 0.000 1.114 56 V CA -0.750 61.600 62.300 0.083 0.000 0.940 56 V CB 2.032 33.893 31.823 0.062 0.000 1.021 56 V HN 0.078 nan 8.190 nan 0.000 0.426 57 Q N 2.687 122.533 119.800 0.077 0.000 2.482 57 Q HA 0.689 5.136 4.340 0.178 0.000 0.286 57 Q C -1.247 174.796 176.000 0.072 0.000 1.007 57 Q CA -1.070 54.774 55.803 0.068 0.000 0.801 57 Q CB 2.899 31.680 28.738 0.071 0.000 1.455 57 Q HN 0.679 nan 8.270 nan 0.000 0.398 58 R N 1.674 122.211 120.500 0.062 0.000 2.540 58 R HA 0.648 5.095 4.340 0.178 0.000 0.287 58 R C -1.367 174.976 176.300 0.072 0.000 0.980 58 R CA -0.589 55.551 56.100 0.067 0.000 0.966 58 R CB 1.017 31.346 30.300 0.049 0.000 1.106 58 R HN 0.755 nan 8.270 nan 0.000 0.480 59 L N 3.974 125.253 121.223 0.093 0.000 2.372 59 L HA 0.354 4.801 4.340 0.178 0.000 0.273 59 L C -0.206 176.719 176.870 0.093 0.000 0.989 59 L CA -0.893 53.999 54.840 0.086 0.000 0.841 59 L CB 1.803 43.916 42.059 0.090 0.000 1.225 59 L HN 0.574 nan 8.230 nan 0.000 0.414 60 E N 4.312 124.552 120.200 0.066 0.000 2.392 60 E HA 0.175 4.632 4.350 0.178 0.000 0.259 60 E C -2.233 174.406 176.600 0.066 0.000 1.108 60 E CA -1.747 54.691 56.400 0.062 0.000 0.916 60 E CB 0.201 29.926 29.700 0.043 0.000 0.989 60 E HN 0.269 nan 8.360 nan 0.000 0.432 61 P HA -0.147 nan 4.420 nan 0.000 0.259 61 P C 0.695 178.017 177.300 0.038 0.000 1.163 61 P CA 1.214 64.350 63.100 0.061 0.000 0.760 61 P CB 0.116 31.848 31.700 0.054 0.000 0.762 62 G N 2.014 110.831 108.800 0.027 0.000 2.196 62 G HA2 -0.253 3.814 3.960 0.178 0.000 0.268 62 G HA3 -0.253 3.814 3.960 0.178 0.000 0.268 62 G C 0.469 175.377 174.900 0.014 0.000 0.975 62 G CA 0.282 45.391 45.100 0.014 0.000 0.648 62 G HN 0.925 nan 8.290 nan 0.000 0.538 63 A N -0.402 122.432 122.820 0.023 0.000 2.386 63 A HA 0.666 5.093 4.320 0.178 0.000 0.248 63 A C 0.559 178.153 177.584 0.018 0.000 1.082 63 A CA 0.530 52.580 52.037 0.023 0.000 0.789 63 A CB 0.475 19.494 19.000 0.033 0.000 1.025 63 A HN 0.480 nan 8.150 nan 0.000 0.490 64 K N 0.264 120.674 120.400 0.017 0.000 2.281 64 K HA 0.724 5.151 4.320 0.178 0.000 0.242 64 K C -0.457 176.155 176.600 0.020 0.000 0.971 64 K CA -0.512 55.784 56.287 0.014 0.000 0.834 64 K CB 1.991 34.496 32.500 0.008 0.000 1.181 64 K HN 0.703 nan 8.250 nan 0.000 0.435 68 R N 4.417 124.951 120.500 0.056 0.000 2.312 68 R HA 0.778 5.224 4.340 0.178 0.000 0.311 68 R C -1.408 174.935 176.300 0.071 0.000 1.004 68 R CA -0.565 55.565 56.100 0.049 0.000 0.902 68 R CB 1.089 31.421 30.300 0.054 0.000 1.073 68 R HN 0.708 nan 8.270 nan 0.000 0.457 69 L N 4.333 125.610 121.223 0.090 0.000 2.287 69 L HA 0.426 4.873 4.340 0.178 0.000 0.287 69 L C -0.475 176.536 176.870 0.234 0.000 1.022 69 L CA -0.553 54.367 54.840 0.133 0.000 0.814 69 L CB 1.733 43.895 42.059 0.173 0.000 1.217 69 L HN 0.819 nan 8.230 nan 0.000 0.420 70 S N 0.515 116.260 115.700 0.074 0.000 2.570 70 S HA 0.769 5.346 4.470 0.178 0.000 0.286 70 S C -0.349 174.177 174.600 -0.124 0.000 1.099 70 S CA -0.740 57.507 58.200 0.077 0.000 0.913 70 S CB 2.086 65.332 63.200 0.076 0.000 1.085 70 S HN 0.563 nan 8.310 nan 0.000 0.480 71 T N -0.548 113.935 114.554 -0.118 0.000 2.943 71 T HA 0.774 5.231 4.350 0.178 0.000 0.284 71 T C 0.455 175.095 174.700 -0.100 0.000 1.015 71 T CA -0.385 61.588 62.100 -0.212 0.000 1.042 71 T CB 1.092 69.822 68.868 -0.229 0.000 1.055 71 T HN 1.026 nan 8.240 nan 0.000 0.500 72 T N -1.463 113.018 114.554 -0.122 0.000 2.922 72 T HA 0.527 4.984 4.350 0.178 0.000 0.281 72 T C -1.898 172.769 174.700 -0.056 0.000 1.005 72 T CA -1.940 60.119 62.100 -0.069 0.000 0.982 72 T CB 0.638 69.466 68.868 -0.067 0.000 1.158 72 T HN 0.292 nan 8.240 nan 0.000 0.566 73 P HA -0.055 nan 4.420 nan 0.000 0.215 73 P C 0.836 178.118 177.300 -0.030 0.000 1.157 73 P CA 1.052 64.140 63.100 -0.020 0.000 0.874 73 P CB -0.149 31.544 31.700 -0.010 0.000 0.790 74 D N -1.321 119.055 120.400 -0.040 0.000 2.384 74 D HA -0.113 4.634 4.640 0.178 0.000 0.222 74 D C 1.574 177.830 176.300 -0.073 0.000 0.976 74 D CA 0.389 54.364 54.000 -0.042 0.000 0.915 74 D CB -0.770 40.010 40.800 -0.033 0.000 0.896 74 D HN 0.107 nan 8.370 nan 0.000 0.523 75 I N 0.707 121.207 120.570 -0.117 0.000 2.530 75 I HA -0.253 4.023 4.170 0.178 0.000 0.257 75 I C 1.995 178.026 176.117 -0.144 0.000 1.179 75 I CA 0.982 62.152 61.300 -0.218 0.000 1.440 75 I CB -0.229 37.616 38.000 -0.257 0.000 1.087 75 I HN -0.041 nan 8.210 nan 0.000 0.440 76 S N -0.756 114.915 115.700 -0.047 0.000 2.481 76 S HA -0.100 4.477 4.470 0.178 0.000 0.231 76 S C 1.860 176.464 174.600 0.006 0.000 0.996 76 S CA 0.454 58.657 58.200 0.006 0.000 0.942 76 S CB -0.524 62.687 63.200 0.019 0.000 0.768 76 S HN 0.484 nan 8.310 nan 0.000 0.520 77 K N 0.634 121.027 120.400 -0.012 0.000 2.525 77 K HA 0.248 4.674 4.320 0.178 0.000 0.192 77 K C 0.092 176.697 176.600 0.009 0.000 1.029 77 K CA 0.092 56.380 56.287 0.001 0.000 1.029 77 K CB -0.237 32.262 32.500 -0.002 0.000 0.814 77 K HN 0.436 nan 8.250 nan 0.000 0.503 78 L N 1.920 123.144 121.223 0.002 0.000 2.395 78 L HA 0.207 4.654 4.340 0.178 0.000 0.269 78 L C -2.162 174.752 176.870 0.075 0.000 1.133 78 L CA -2.395 52.465 54.840 0.033 0.000 0.812 78 L CB 0.203 42.260 42.059 -0.004 0.000 1.125 78 L HN -0.206 nan 8.230 nan 0.000 0.452 79 P HA -0.036 nan 4.420 nan 0.000 0.266 79 P C -0.376 176.986 177.300 0.103 0.000 1.193 79 P CA -0.012 63.127 63.100 0.067 0.000 0.770 79 P CB 0.409 32.135 31.700 0.044 0.000 0.836 80 Q N 1.397 121.238 119.800 0.069 0.000 2.219 80 Q HA 0.033 4.479 4.340 0.178 0.000 0.209 80 Q C 0.267 176.275 176.000 0.013 0.000 0.854 80 Q CA 0.480 56.327 55.803 0.074 0.000 0.960 80 Q CB 0.268 29.045 28.738 0.065 0.000 1.116 80 Q HN 0.610 nan 8.270 nan 0.000 0.500 81 D N -0.255 120.134 120.400 -0.018 0.000 2.479 81 D HA 0.080 4.827 4.640 0.178 0.000 0.218 81 D C 0.342 176.558 176.300 -0.139 0.000 1.177 81 D CA -0.181 53.774 54.000 -0.076 0.000 0.830 81 D CB 0.604 41.365 40.800 -0.065 0.000 1.014 81 D HN 0.161 nan 8.370 nan 0.000 0.503 82 R N -1.167 119.266 120.500 -0.110 0.000 2.741 82 R HA 0.454 4.901 4.340 0.178 0.000 0.274 82 R C -1.313 174.968 176.300 -0.031 0.000 1.029 82 R CA -0.919 55.083 56.100 -0.164 0.000 0.880 82 R CB 0.913 31.125 30.300 -0.147 0.000 1.264 82 R HN -0.230 nan 8.270 nan 0.000 0.465 83 E N 0.712 120.913 120.200 0.001 0.000 2.319 83 E HA 0.369 4.826 4.350 0.178 0.000 0.268 83 E C -0.735 176.132 176.600 0.446 0.000 1.050 83 E CA -0.783 55.780 56.400 0.271 0.000 0.878 83 E CB 1.792 31.749 29.700 0.428 0.000 1.066 83 E HN 0.395 nan 8.360 nan 0.000 0.406 84 S N 1.538 117.542 115.700 0.506 0.000 2.473 84 S HA 0.340 4.917 4.470 0.178 0.000 0.307 84 S C -0.898 173.839 174.600 0.228 0.000 1.094 84 S CA -0.704 57.712 58.200 0.361 0.000 1.070 84 S CB 0.873 64.281 63.200 0.346 0.000 1.019 84 S HN 0.311 nan 8.310 nan 0.000 0.480 85 L N 3.937 125.079 121.223 -0.136 0.000 2.289 85 L HA 0.730 5.177 4.340 0.178 0.000 0.285 85 L C -1.493 174.963 176.870 -0.690 0.000 1.049 85 L CA 0.175 54.735 54.840 -0.466 0.000 0.804 85 L CB 0.072 41.677 42.059 -0.756 0.000 1.195 85 L HN 0.580 nan 8.230 nan 0.000 0.428 86 F N 3.277 123.025 119.950 -0.337 0.000 2.691 86 F HA 0.578 5.218 4.527 0.188 0.000 0.334 86 F C -1.117 174.435 175.800 -0.414 0.000 1.107 86 F CA -0.506 57.374 58.000 -0.200 0.000 0.991 86 F CB 1.563 40.516 39.000 -0.078 0.000 1.400 86 F HN 0.212 nan 8.300 nan 0.000 0.503 87 Y N 0.339 120.715 120.300 0.128 0.000 2.442 87 Y HA 0.449 5.112 4.550 0.188 0.000 0.344 87 Y C -1.082 174.834 175.900 0.027 0.000 0.976 87 Y CA -1.021 57.087 58.100 0.013 0.000 1.040 87 Y CB 1.952 40.390 38.460 -0.038 0.000 1.228 87 Y HN 0.386 nan 8.280 nan 0.000 0.451 88 F N 3.550 123.495 119.950 -0.009 0.000 2.420 88 F HA 0.550 5.252 4.527 0.291 0.000 0.342 88 F C -0.930 174.728 175.800 -0.236 0.000 1.113 88 F CA -0.813 57.118 58.000 -0.114 0.000 1.059 88 F CB 0.649 39.598 39.000 -0.086 0.000 1.128 88 F HN 0.501 nan 8.300 nan 0.000 0.475 89 N N 5.065 122.989 118.700 -1.294 0.000 2.321 89 N HA 0.614 5.461 4.740 0.178 0.000 0.299 89 N C -2.022 172.621 175.510 -1.445 0.000 1.048 89 N CA -0.635 51.611 53.050 -1.341 0.000 0.836 89 N CB 2.048 39.363 38.487 -1.952 0.000 1.269 89 N HN 0.543 nan 8.380 nan 0.000 0.486 90 L N 1.537 122.260 121.223 -0.833 0.000 2.406 90 L HA 0.484 4.931 4.340 0.178 0.000 0.270 90 L C -1.015 175.722 176.870 -0.222 0.000 0.982 90 L CA -0.430 54.138 54.840 -0.453 0.000 0.843 90 L CB 0.995 42.946 42.059 -0.180 0.000 1.225 90 L HN 0.526 nan 8.230 nan 0.000 0.412 91 R N 3.416 123.869 120.500 -0.078 0.000 2.445 91 R HA 0.555 5.001 4.340 0.178 0.000 0.308 91 R C -0.857 175.514 176.300 0.118 0.000 0.961 91 R CA -0.526 55.619 56.100 0.074 0.000 0.862 91 R CB 1.317 31.765 30.300 0.248 0.000 1.144 91 R HN 0.775 nan 8.270 nan 0.000 0.447 92 E N 4.776 125.056 120.200 0.133 0.000 2.231 92 E HA 0.296 4.753 4.350 0.178 0.000 0.277 92 E C -0.579 176.142 176.600 0.202 0.000 0.999 92 E CA -0.651 55.879 56.400 0.216 0.000 0.827 92 E CB 1.621 31.489 29.700 0.280 0.000 1.101 92 E HN 0.452 nan 8.360 nan 0.000 0.393 93 I N 3.746 124.420 120.570 0.173 0.000 2.428 93 I HA 0.238 4.514 4.170 0.178 0.000 0.279 93 I C -2.166 173.849 176.117 -0.170 0.000 1.040 93 I CA -2.536 58.782 61.300 0.031 0.000 1.171 93 I CB 1.335 39.345 38.000 0.017 0.000 1.312 93 I HN 0.373 nan 8.210 nan 0.000 0.470 94 P HA 0.217 nan 4.420 nan 0.000 0.271 94 P C -2.545 174.472 177.300 -0.473 0.000 1.218 94 P CA -1.414 61.209 63.100 -0.795 0.000 0.780 94 P CB -0.164 31.322 31.700 -0.357 0.000 0.901 95 P HA -0.037 nan 4.420 nan 0.000 0.263 95 P C 0.135 177.343 177.300 -0.153 0.000 1.175 95 P CA 0.358 63.314 63.100 -0.240 0.000 0.761 95 P CB 0.140 31.730 31.700 -0.184 0.000 0.794 96 R N 1.470 121.909 120.500 -0.101 0.000 2.473 96 R HA 0.166 4.612 4.340 0.178 0.000 0.315 96 R C 0.255 176.523 176.300 -0.052 0.000 0.972 96 R CA -0.236 55.824 56.100 -0.067 0.000 1.047 96 R CB -0.310 29.962 30.300 -0.048 0.000 0.932 96 R HN 0.288 nan 8.270 nan 0.000 0.411 97 S N 2.057 117.731 115.700 -0.043 0.000 2.537 97 S HA -0.034 4.543 4.470 0.178 0.000 0.286 97 S C 0.809 175.396 174.600 -0.021 0.000 1.299 97 S CA -0.391 57.792 58.200 -0.028 0.000 1.067 97 S CB 0.530 63.719 63.200 -0.019 0.000 0.864 97 S HN 0.782 nan 8.310 nan 0.000 0.494 98 E N 2.938 123.128 120.200 -0.016 0.000 2.418 98 E HA -0.026 4.431 4.350 0.178 0.000 0.197 98 E C 0.422 177.017 176.600 -0.009 0.000 1.026 98 E CA 0.532 56.924 56.400 -0.012 0.000 0.862 98 E CB 0.158 29.852 29.700 -0.009 0.000 0.799 98 E HN 0.590 nan 8.360 nan 0.000 0.518 99 K N 0.652 121.048 120.400 -0.008 0.000 2.149 99 K HA 0.403 4.830 4.320 0.178 0.000 0.245 99 K C -0.230 176.367 176.600 -0.006 0.000 1.024 99 K CA -0.303 55.981 56.287 -0.005 0.000 0.899 99 K CB 0.839 33.337 32.500 -0.003 0.000 1.038 99 K HN -0.080 nan 8.250 nan 0.000 0.496 100 A N 1.387 124.205 122.820 -0.004 0.000 2.355 100 A HA 0.383 4.810 4.320 0.178 0.000 0.324 100 A C -0.733 176.849 177.584 -0.003 0.000 1.117 100 A CA -0.817 51.218 52.037 -0.004 0.000 0.785 100 A CB 0.539 19.536 19.000 -0.004 0.000 1.254 100 A HN 0.863 nan 8.150 nan 0.000 0.453 101 N N -0.937 117.761 118.700 -0.003 0.000 2.708 101 N HA -0.140 4.707 4.740 0.178 0.000 0.255 101 N C -0.403 175.106 175.510 -0.001 0.000 1.046 101 N CA 1.256 54.305 53.050 -0.002 0.000 0.715 101 N CB -2.002 36.484 38.487 -0.001 0.000 0.895 101 N HN 1.505 nan 8.380 nan 0.000 0.545 102 V N -2.683 117.229 119.914 -0.002 0.000 2.735 102 V HA 0.781 5.007 4.120 0.178 0.000 0.310 102 V C -0.064 176.030 176.094 -0.000 0.000 1.061 102 V CA -1.272 61.027 62.300 -0.001 0.000 0.913 102 V CB 2.457 34.279 31.823 -0.002 0.000 1.005 102 V HN 0.153 nan 8.190 nan 0.000 0.428 103 L N 3.413 124.637 121.223 0.003 0.000 2.276 103 L HA 0.662 5.109 4.340 0.178 0.000 0.286 103 L C -0.079 176.795 176.870 0.007 0.000 1.024 103 L CA -0.148 54.694 54.840 0.004 0.000 0.826 103 L CB 1.280 43.342 42.059 0.006 0.000 1.211 103 L HN 0.996 nan 8.230 nan 0.000 0.422 104 Q N 4.260 124.063 119.800 0.006 0.000 2.288 104 Q HA 0.438 4.884 4.340 0.178 0.000 0.254 104 Q C -1.088 174.925 176.000 0.021 0.000 0.932 104 Q CA -0.082 55.728 55.803 0.010 0.000 0.902 104 Q CB 0.914 29.652 28.738 -0.001 0.000 1.203 104 Q HN 0.615 nan 8.270 nan 0.000 0.415 105 I N 3.511 124.101 120.570 0.033 0.000 2.330 105 I HA 0.530 4.807 4.170 0.178 0.000 0.289 105 I C -0.453 175.701 176.117 0.062 0.000 1.001 105 I CA -0.410 60.914 61.300 0.041 0.000 1.193 105 I CB 0.544 38.568 38.000 0.039 0.000 1.345 105 I HN 0.748 nan 8.210 nan 0.000 0.461 106 A N 6.940 129.798 122.820 0.063 0.000 2.340 106 A HA 0.728 5.154 4.320 0.178 0.000 0.331 106 A C -0.922 176.709 177.584 0.078 0.000 1.140 106 A CA -0.581 51.510 52.037 0.090 0.000 0.801 106 A CB 1.532 20.582 19.000 0.084 0.000 1.234 106 A HN 0.591 nan 8.150 nan 0.000 0.469 107 L N 1.074 122.349 121.223 0.086 0.000 2.289 107 L HA 0.526 4.973 4.340 0.178 0.000 0.285 107 L C -0.016 176.881 176.870 0.045 0.000 1.049 107 L CA 0.154 55.026 54.840 0.053 0.000 0.804 107 L CB 1.362 43.442 42.059 0.035 0.000 1.195 107 L HN 0.761 nan 8.230 nan 0.000 0.428 108 Q N 3.135 122.951 119.800 0.025 0.000 2.327 108 Q HA 0.415 4.862 4.340 0.178 0.000 0.270 108 Q C -1.363 174.610 176.000 -0.044 0.000 1.022 108 Q CA -0.509 55.291 55.803 -0.006 0.000 0.773 108 Q CB 1.489 30.247 28.738 0.033 0.000 1.251 108 Q HN 0.752 nan 8.270 nan 0.000 0.457 109 T N 4.285 118.786 114.554 -0.087 0.000 2.749 109 T HA 0.325 4.781 4.350 0.178 0.000 0.287 109 T C -0.778 173.842 174.700 -0.133 0.000 0.970 109 T CA -0.344 61.714 62.100 -0.069 0.000 0.980 109 T CB 0.775 69.628 68.868 -0.026 0.000 0.924 109 T HN 0.375 nan 8.240 nan 0.000 0.456 110 K N 5.035 125.391 120.400 -0.073 0.000 2.450 110 K HA 0.597 5.023 4.320 0.178 0.000 0.257 110 K C -0.645 175.994 176.600 0.065 0.000 0.953 110 K CA -0.752 55.498 56.287 -0.061 0.000 0.844 110 K CB 0.628 33.081 32.500 -0.078 0.000 1.103 110 K HN 0.710 nan 8.250 nan 0.000 0.429 111 I N -0.101 120.536 120.570 0.112 0.000 2.846 111 I HA 0.502 4.779 4.170 0.178 0.000 0.307 111 I C -0.857 175.282 176.117 0.036 0.000 1.053 111 I CA -1.263 60.101 61.300 0.107 0.000 1.050 111 I CB 1.911 39.973 38.000 0.103 0.000 1.239 111 I HN 0.344 nan 8.210 nan 0.000 0.439 112 K N 3.064 123.362 120.400 -0.170 0.000 2.298 112 K HA 0.383 4.809 4.320 0.178 0.000 0.280 112 K C -0.933 175.274 176.600 -0.655 0.000 1.032 112 K CA -0.443 55.453 56.287 -0.650 0.000 0.958 112 K CB 1.159 33.142 32.500 -0.861 0.000 0.978 112 K HN 0.447 nan 8.250 nan 0.000 0.472 113 L N 5.128 125.970 121.223 -0.635 0.000 2.337 113 L HA 0.366 4.812 4.340 0.178 0.000 0.269 113 L C -1.524 175.186 176.870 -0.266 0.000 1.018 113 L CA -0.268 54.397 54.840 -0.293 0.000 0.876 113 L CB 0.098 42.150 42.059 -0.013 0.000 1.236 113 L HN 0.411 nan 8.230 nan 0.000 0.436 114 F N 4.682 124.684 119.950 0.086 0.000 2.444 114 F HA 0.230 4.856 4.527 0.166 0.000 0.360 114 F C -0.126 175.819 175.800 0.242 0.000 1.106 114 F CA -0.238 57.839 58.000 0.128 0.000 1.170 114 F CB 0.378 39.444 39.000 0.111 0.000 1.113 114 F HN 0.439 nan 8.300 nan 0.000 0.521 115 Y N 5.268 125.802 120.300 0.390 0.000 2.404 115 Y HA 0.337 4.979 4.550 0.154 0.000 0.344 115 Y C -0.040 176.050 175.900 0.317 0.000 0.995 115 Y CA -0.899 57.402 58.100 0.335 0.000 1.201 115 Y CB 0.342 38.988 38.460 0.309 0.000 1.151 115 Y HN 0.524 nan 8.280 nan 0.000 0.517 116 R N 9.315 129.653 120.500 -0.270 0.000 2.320 116 R HA 0.415 4.861 4.340 0.178 0.000 0.319 116 R C -2.842 173.230 176.300 -0.380 0.000 0.969 116 R CA -2.323 53.676 56.100 -0.167 0.000 0.857 116 R CB 0.874 31.174 30.300 -0.001 0.000 1.160 116 R HN 0.448 nan 8.270 nan 0.000 0.491 117 P HA -0.030 nan 4.420 nan 0.000 0.269 117 P C 0.219 177.475 177.300 -0.073 0.000 1.215 117 P CA 0.212 63.226 63.100 -0.144 0.000 0.780 117 P CB 1.040 32.782 31.700 0.070 0.000 0.898 118 A N 3.580 126.385 122.820 -0.025 0.000 1.892 118 A HA -0.230 4.197 4.320 0.178 0.000 0.218 118 A C 2.289 179.869 177.584 -0.008 0.000 1.188 118 A CA 2.600 54.631 52.037 -0.010 0.000 0.631 118 A CB -1.784 17.225 19.000 0.015 0.000 0.822 118 A HN 0.594 nan 8.150 nan 0.000 0.447 119 A N -0.104 122.713 122.820 -0.003 0.000 2.139 119 A HA -0.053 4.373 4.320 0.178 0.000 0.221 119 A C 1.725 179.293 177.584 -0.028 0.000 1.159 119 A CA 1.533 53.562 52.037 -0.012 0.000 0.662 119 A CB -0.803 18.190 19.000 -0.012 0.000 0.796 119 A HN 1.206 nan 8.150 nan 0.000 0.463 120 I N -4.449 116.099 120.570 -0.037 0.000 3.833 120 I HA 0.333 4.610 4.170 0.178 0.000 0.328 120 I C 0.238 176.383 176.117 0.047 0.000 1.554 120 I CA -0.633 60.645 61.300 -0.036 0.000 1.116 120 I CB -0.071 37.816 38.000 -0.187 0.000 1.182 120 I HN 0.008 nan 8.210 nan 0.000 0.459 121 K N 2.314 122.722 120.400 0.013 0.000 2.524 121 K HA 0.029 4.456 4.320 0.178 0.000 0.279 121 K C 0.231 176.842 176.600 0.019 0.000 0.993 121 K CA 0.539 56.830 56.287 0.007 0.000 1.030 121 K CB 0.608 33.104 32.500 -0.006 0.000 0.891 121 K HN 0.344 nan 8.250 nan 0.000 0.488 122 T N 2.895 117.447 114.554 -0.004 0.000 2.936 122 T HA 0.494 4.950 4.350 0.178 0.000 0.282 122 T C -0.702 174.021 174.700 0.039 0.000 1.003 122 T CA -0.856 61.249 62.100 0.007 0.000 1.005 122 T CB 0.627 69.467 68.868 -0.047 0.000 1.097 122 T HN 0.705 nan 8.240 nan 0.000 0.532 123 R N 1.824 122.364 120.500 0.066 0.000 2.787 123 R HA 0.602 5.048 4.340 0.178 0.000 0.271 123 R C -2.784 173.559 176.300 0.072 0.000 0.993 123 R CA -2.181 53.951 56.100 0.053 0.000 0.993 123 R CB -0.075 30.251 30.300 0.043 0.000 1.155 123 R HN 0.356 nan 8.270 nan 0.000 0.486 124 P HA -0.046 nan 4.420 nan 0.000 0.264 124 P C -0.595 176.743 177.300 0.064 0.000 1.183 124 P CA 0.301 63.435 63.100 0.057 0.000 0.763 124 P CB 0.286 31.996 31.700 0.017 0.000 0.807 125 N N -0.973 117.788 118.700 0.101 0.000 2.778 125 N HA -0.223 4.623 4.740 0.178 0.000 0.249 125 N C 0.184 175.714 175.510 0.034 0.000 1.069 125 N CA 1.007 54.109 53.050 0.087 0.000 0.831 125 N CB -1.375 37.142 38.487 0.050 0.000 1.142 125 N HN 0.643 nan 8.380 nan 0.000 0.573 126 E N 0.856 121.087 120.200 0.053 0.000 2.360 126 E HA 0.287 4.743 4.350 0.178 0.000 0.269 126 E C -0.632 175.916 176.600 -0.087 0.000 1.022 126 E CA -0.146 56.287 56.400 0.055 0.000 0.887 126 E CB 0.782 30.581 29.700 0.165 0.000 0.990 126 E HN 0.018 nan 8.360 nan 0.000 0.426 127 V N 6.709 126.553 119.914 -0.117 0.000 2.378 127 V HA 0.171 4.397 4.120 0.178 0.000 0.288 127 V C -0.245 175.726 176.094 -0.205 0.000 1.016 127 V CA -0.505 61.590 62.300 -0.342 0.000 0.840 127 V CB 0.812 32.500 31.823 -0.225 0.000 0.994 127 V HN 0.913 nan 8.190 nan 0.000 0.431 128 W N 2.582 123.788 121.300 -0.156 0.000 2.975 128 W HA 0.306 5.067 4.660 0.169 0.000 0.316 128 W C 1.144 177.568 176.519 -0.158 0.000 1.131 128 W CA -0.306 56.971 57.345 -0.114 0.000 1.624 128 W CB -0.176 29.247 29.460 -0.062 0.000 1.038 128 W HN 0.458 nan 8.180 nan 0.000 0.571 129 Q N 1.839 121.246 119.800 -0.655 0.000 2.437 129 Q HA -0.137 4.310 4.340 0.178 0.000 0.210 129 Q C 1.401 177.176 176.000 -0.375 0.000 0.972 129 Q CA 1.790 57.230 55.803 -0.605 0.000 0.903 129 Q CB -0.479 27.395 28.738 -1.439 0.000 0.967 129 Q HN 0.432 nan 8.270 nan 0.000 0.486 130 D N -0.265 119.962 120.400 -0.289 0.000 2.378 130 D HA -0.157 4.590 4.640 0.178 0.000 0.227 130 D C 0.926 177.150 176.300 -0.128 0.000 1.012 130 D CA 0.516 54.388 54.000 -0.213 0.000 0.905 130 D CB -0.130 40.557 40.800 -0.190 0.000 0.895 130 D HN 0.325 nan 8.370 nan 0.000 0.532 131 Q N -0.071 119.700 119.800 -0.048 0.000 2.403 131 Q HA 0.188 4.635 4.340 0.178 0.000 0.203 131 Q C 0.685 176.716 176.000 0.052 0.000 0.932 131 Q CA -0.177 55.634 55.803 0.013 0.000 0.945 131 Q CB 0.552 29.327 28.738 0.061 0.000 1.045 131 Q HN 0.357 nan 8.270 nan 0.000 0.511 132 L N 1.152 122.420 121.223 0.074 0.000 2.492 132 L HA 0.101 4.548 4.340 0.178 0.000 0.280 132 L C 0.071 177.072 176.870 0.219 0.000 1.240 132 L CA 0.471 55.393 54.840 0.137 0.000 0.831 132 L CB 0.337 42.499 42.059 0.171 0.000 1.100 132 L HN 0.123 nan 8.230 nan 0.000 0.505 133 I N 2.736 123.400 120.570 0.158 0.000 2.534 133 I HA 0.326 4.602 4.170 0.178 0.000 0.288 133 I C -0.737 175.415 176.117 0.059 0.000 1.077 133 I CA -0.404 60.990 61.300 0.157 0.000 1.051 133 I CB 2.101 40.161 38.000 0.101 0.000 1.234 133 I HN 0.344 nan 8.210 nan 0.000 0.425 134 L N 5.847 127.070 121.223 -0.001 0.000 2.287 134 L HA 0.467 4.913 4.340 0.178 0.000 0.287 134 L C -0.849 176.089 176.870 0.114 0.000 1.022 134 L CA -0.550 54.243 54.840 -0.077 0.000 0.814 134 L CB 1.178 42.956 42.059 -0.467 0.000 1.217 134 L HN 0.576 nan 8.230 nan 0.000 0.420 135 N N 2.964 121.768 118.700 0.174 0.000 2.443 135 N HA 0.220 5.067 4.740 0.178 0.000 0.269 135 N C -0.578 175.023 175.510 0.153 0.000 0.985 135 N CA -0.820 52.321 53.050 0.153 0.000 0.921 135 N CB 1.562 40.099 38.487 0.083 0.000 1.195 135 N HN 0.301 nan 8.380 nan 0.000 0.492 136 K N 2.125 122.572 120.400 0.078 0.000 2.451 136 K HA 0.199 4.626 4.320 0.178 0.000 0.280 136 K C -0.379 176.123 176.600 -0.163 0.000 1.020 136 K CA 0.127 56.274 56.287 -0.233 0.000 1.008 136 K CB 0.231 32.587 32.500 -0.241 0.000 0.917 136 K HN 0.509 nan 8.250 nan 0.000 0.478 137 V N -0.767 119.016 119.914 -0.219 0.000 3.202 137 V HA 0.410 4.637 4.120 0.178 0.000 0.306 137 V C -0.192 175.816 176.094 -0.144 0.000 1.283 137 V CA -1.169 61.057 62.300 -0.124 0.000 1.065 137 V CB 1.545 33.333 31.823 -0.060 0.000 1.079 137 V HN 0.679 nan 8.190 nan 0.000 0.448 138 S N 0.557 116.201 115.700 -0.092 0.000 2.525 138 S HA 0.504 5.081 4.470 0.178 0.000 0.285 138 S C 1.293 175.846 174.600 -0.077 0.000 1.283 138 S CA 1.401 59.551 58.200 -0.084 0.000 1.072 138 S CB -0.213 62.954 63.200 -0.055 0.000 0.867 138 S HN 2.787 nan 8.310 nan 0.000 0.492 139 G N 3.555 112.303 108.800 -0.086 0.000 2.490 139 G HA2 -0.066 4.000 3.960 0.178 0.000 0.214 139 G HA3 -0.066 4.000 3.960 0.178 0.000 0.214 139 G C 0.691 175.548 174.900 -0.071 0.000 1.151 139 G CA 0.296 45.360 45.100 -0.060 0.000 0.684 139 G HN 1.720 nan 8.290 nan 0.000 0.518 140 G N -1.265 107.467 108.800 -0.114 0.000 3.091 140 G HA2 0.539 4.605 3.960 0.178 0.000 0.137 140 G HA3 0.539 4.605 3.960 0.178 0.000 0.137 140 G C -1.185 173.536 174.900 -0.298 0.000 1.180 140 G CA 0.413 45.438 45.100 -0.124 0.000 1.466 140 G HN 0.974 nan 8.290 nan 0.000 0.704 141 Y N 0.110 120.416 120.300 0.010 0.000 2.513 141 Y HA 0.710 5.367 4.550 0.178 0.000 0.340 141 Y C -0.012 175.895 175.900 0.012 0.000 1.055 141 Y CA -0.823 57.277 58.100 -0.000 0.000 1.020 141 Y CB 2.116 40.566 38.460 -0.018 0.000 1.301 141 Y HN 0.489 nan 8.280 nan 0.000 0.453 142 R N 3.635 124.231 120.500 0.161 0.000 2.207 142 R HA 0.601 5.047 4.340 0.178 0.000 0.334 142 R C -1.341 175.019 176.300 0.101 0.000 1.013 142 R CA -0.245 55.916 56.100 0.102 0.000 0.858 142 R CB 0.288 30.626 30.300 0.063 0.000 1.094 142 R HN 0.745 nan 8.270 nan 0.000 0.457 143 I N 3.512 124.133 120.570 0.085 0.000 2.353 143 I HA 0.206 4.482 4.170 0.178 0.000 0.293 143 I C 0.163 176.311 176.117 0.051 0.000 0.992 143 I CA -0.345 60.987 61.300 0.053 0.000 1.268 143 I CB 1.609 39.638 38.000 0.050 0.000 1.387 143 I HN 0.590 nan 8.210 nan 0.000 0.478 144 E N 5.801 126.028 120.200 0.046 0.000 2.158 144 E HA 0.241 4.697 4.350 0.178 0.000 0.271 144 E C -1.009 175.618 176.600 0.046 0.000 0.911 144 E CA -0.722 55.704 56.400 0.043 0.000 0.767 144 E CB 1.360 31.084 29.700 0.041 0.000 1.120 144 E HN 0.540 nan 8.360 nan 0.000 0.405 145 N N 5.857 124.578 118.700 0.035 0.000 2.626 145 N HA 0.242 5.089 4.740 0.178 0.000 0.242 145 N C -2.158 173.358 175.510 0.011 0.000 1.005 145 N CA -2.207 50.865 53.050 0.037 0.000 0.905 145 N CB 1.499 40.008 38.487 0.038 0.000 1.128 145 N HN 0.298 nan 8.380 nan 0.000 0.512 146 P HA 0.047 nan 4.420 nan 0.000 0.255 146 P C 0.071 177.354 177.300 -0.029 0.000 1.248 146 P CA 0.178 63.275 63.100 -0.006 0.000 0.807 146 P CB -0.051 31.654 31.700 0.009 0.000 1.150 147 T N -2.459 112.088 114.554 -0.012 0.000 2.847 147 T HA 0.349 4.805 4.350 0.178 0.000 0.279 147 T C -2.084 172.468 174.700 -0.246 0.000 0.984 147 T CA -1.854 60.209 62.100 -0.061 0.000 0.988 147 T CB 1.080 70.025 68.868 0.128 0.000 1.040 147 T HN -0.237 nan 8.240 nan 0.000 0.528 148 P HA 0.196 nan 4.420 nan 0.000 0.249 148 P C -0.875 175.923 177.300 -0.836 0.000 1.229 148 P CA 0.226 62.904 63.100 -0.704 0.000 0.788 148 P CB -0.288 30.908 31.700 -0.841 0.000 1.072 149 Y N -2.203 117.889 120.300 -0.347 0.000 2.528 149 Y HA 0.443 5.095 4.550 0.171 0.000 0.335 149 Y C 0.543 176.329 175.900 -0.190 0.000 1.093 149 Y CA -1.564 56.333 58.100 -0.338 0.000 1.134 149 Y CB 0.409 38.465 38.460 -0.674 0.000 1.253 149 Y HN -0.223 nan 8.280 nan 0.000 0.478 150 Y N 0.668 120.967 120.300 -0.002 0.000 2.425 150 Y HA 0.394 5.055 4.550 0.185 0.000 0.331 150 Y C -0.119 175.815 175.900 0.056 0.000 1.157 150 Y CA -0.267 57.855 58.100 0.036 0.000 1.372 150 Y CB 0.589 39.112 38.460 0.106 0.000 1.253 150 Y HN 0.210 nan 8.280 nan 0.000 0.536 151 V N 3.421 123.485 119.914 0.250 0.000 2.483 151 V HA 0.295 4.521 4.120 0.178 0.000 0.297 151 V C -0.396 175.831 176.094 0.223 0.000 1.027 151 V CA -0.929 61.500 62.300 0.215 0.000 0.855 151 V CB 1.877 33.795 31.823 0.158 0.000 0.995 151 V HN 0.775 nan 8.190 nan 0.000 0.424 152 T N 4.690 119.386 114.554 0.237 0.000 2.744 152 T HA 0.514 4.971 4.350 0.178 0.000 0.291 152 T C -0.185 174.662 174.700 0.244 0.000 0.957 152 T CA -0.306 61.941 62.100 0.245 0.000 1.002 152 T CB 1.313 70.331 68.868 0.251 0.000 0.919 152 T HN 0.346 nan 8.240 nan 0.000 0.468 153 V N 5.634 125.694 119.914 0.244 0.000 2.370 153 V HA 0.370 4.596 4.120 0.178 0.000 0.283 153 V C 1.070 177.345 176.094 0.301 0.000 1.023 153 V CA -0.567 61.880 62.300 0.245 0.000 0.857 153 V CB 0.990 32.955 31.823 0.237 0.000 0.985 153 V HN 0.950 nan 8.190 nan 0.000 0.443 154 I N 1.261 121.952 120.570 0.201 0.000 4.139 154 I HA 0.706 4.983 4.170 0.178 0.000 0.335 154 I C 0.721 176.931 176.117 0.155 0.000 1.327 154 I CA 0.067 61.512 61.300 0.242 0.000 1.112 154 I CB 0.792 38.873 38.000 0.134 0.000 1.058 154 I HN 0.605 nan 8.210 nan 0.000 0.396 155 G N 1.787 110.464 108.800 -0.205 0.000 2.718 155 G HA2 0.655 4.722 3.960 0.178 0.000 0.295 155 G HA3 0.655 4.722 3.960 0.178 0.000 0.295 155 G C -2.191 172.251 174.900 -0.765 0.000 1.421 155 G CA -0.541 44.269 45.100 -0.483 0.000 0.902 155 G HN 0.075 nan 8.290 nan 0.000 0.501 156 L N 0.956 121.694 121.223 -0.808 0.000 2.614 156 L HA 0.823 5.270 4.340 0.178 0.000 0.264 156 L C -0.072 176.621 176.870 -0.295 0.000 0.940 156 L CA 0.480 54.992 54.840 -0.546 0.000 0.903 156 L CB 1.642 43.303 42.059 -0.664 0.000 1.306 156 L HN 1.357 nan 8.230 nan 0.000 0.410 157 G N 1.627 110.188 108.800 -0.399 0.000 2.606 157 G HA2 0.471 4.537 3.960 0.178 0.000 0.300 157 G HA3 0.471 4.537 3.960 0.178 0.000 0.300 157 G C 0.111 174.221 174.900 -1.316 0.000 1.360 157 G CA -0.082 44.468 45.100 -0.916 0.000 0.783 157 G HN 0.827 nan 8.290 nan 0.000 0.484 158 G N -0.591 107.296 108.800 -1.523 0.000 2.430 158 G HA2 0.337 4.404 3.960 0.178 0.000 0.216 158 G HA3 0.337 4.404 3.960 0.178 0.000 0.216 158 G C 0.971 175.767 174.900 -0.174 0.000 1.146 158 G CA 1.740 46.483 45.100 -0.595 0.000 0.793 158 G HN 1.480 nan 8.290 nan 0.000 0.537 159 S N -1.398 114.101 115.700 -0.335 0.000 2.638 159 S HA 0.432 5.009 4.470 0.178 0.000 0.302 159 S C 0.705 174.787 174.600 -0.864 0.000 1.096 159 S CA -0.196 57.683 58.200 -0.535 0.000 0.953 159 S CB 2.502 65.503 63.200 -0.332 0.000 1.107 159 S HN 0.135 nan 8.310 nan 0.000 0.503 160 E N 0.641 120.043 120.200 -1.331 0.000 2.153 160 E HA -0.150 4.307 4.350 0.178 0.000 0.194 160 E C 1.709 178.075 176.600 -0.391 0.000 0.988 160 E CA 1.016 56.869 56.400 -0.912 0.000 0.811 160 E CB -0.064 29.239 29.700 -0.662 0.000 0.746 160 E HN 0.705 nan 8.360 nan 0.000 0.466 161 K N 0.212 120.414 120.400 -0.330 0.000 2.228 161 K HA -0.110 4.317 4.320 0.178 0.000 0.202 161 K C 2.175 178.674 176.600 -0.168 0.000 1.051 161 K CA 0.743 56.913 56.287 -0.195 0.000 0.960 161 K CB 0.099 32.508 32.500 -0.152 0.000 0.743 161 K HN 0.075 nan 8.250 nan 0.000 0.458 162 Q N -0.387 119.286 119.800 -0.212 0.000 2.230 162 Q HA -0.069 4.377 4.340 0.178 0.000 0.202 162 Q C 1.612 177.511 176.000 -0.168 0.000 0.963 162 Q CA 1.113 56.812 55.803 -0.173 0.000 0.866 162 Q CB 0.080 28.683 28.738 -0.225 0.000 0.931 162 Q HN 0.388 nan 8.270 nan 0.000 0.452 163 A N 0.380 123.081 122.820 -0.198 0.000 1.975 163 A HA -0.104 4.322 4.320 0.178 0.000 0.215 163 A C 1.646 179.157 177.584 -0.121 0.000 1.170 163 A CA 0.860 52.796 52.037 -0.170 0.000 0.656 163 A CB -0.120 18.810 19.000 -0.118 0.000 0.821 163 A HN 0.388 nan 8.150 nan 0.000 0.449 164 E N 0.351 120.486 120.200 -0.107 0.000 2.051 164 E HA -0.083 4.373 4.350 0.178 0.000 0.189 164 E C 0.161 176.732 176.600 -0.048 0.000 0.979 164 E CA 1.022 57.377 56.400 -0.076 0.000 0.803 164 E CB -0.033 29.619 29.700 -0.080 0.000 0.761 164 E HN 0.881 nan 8.360 nan 0.000 0.451 165 E N -0.015 120.157 120.200 -0.048 0.000 2.216 165 E HA 0.599 5.056 4.350 0.178 0.000 0.260 165 E C -0.434 176.160 176.600 -0.009 0.000 0.880 165 E CA -0.972 55.417 56.400 -0.019 0.000 0.765 165 E CB 1.930 31.617 29.700 -0.022 0.000 1.174 165 E HN 0.100 nan 8.360 nan 0.000 0.417 166 G N 2.543 111.360 108.800 0.029 0.000 2.050 166 G HA2 0.026 4.093 3.960 0.178 0.000 0.274 166 G HA3 0.026 4.093 3.960 0.178 0.000 0.274 166 G C -1.015 173.957 174.900 0.120 0.000 1.733 166 G CA -1.023 44.110 45.100 0.056 0.000 0.905 166 G HN 0.333 nan 8.290 nan 0.000 0.728 167 E N 0.945 121.215 120.200 0.117 0.000 2.924 167 E HA 0.090 4.547 4.350 0.178 0.000 0.236 167 E C -0.724 176.013 176.600 0.228 0.000 1.028 167 E CA 0.790 57.271 56.400 0.134 0.000 0.952 167 E CB 0.265 30.020 29.700 0.092 0.000 0.918 167 E HN 0.381 nan 8.360 nan 0.000 0.536 168 F N 1.462 121.439 119.950 0.045 0.000 2.581 168 F HA 0.198 4.830 4.527 0.176 0.000 0.311 168 F C -0.169 175.661 175.800 0.050 0.000 1.113 168 F CA -0.976 57.056 58.000 0.054 0.000 0.935 168 F CB 1.515 40.547 39.000 0.054 0.000 1.232 168 F HN 0.113 nan 8.300 nan 0.000 0.445 169 E N 4.029 123.750 120.200 -0.798 0.000 2.003 169 E HA 0.145 4.602 4.350 0.178 0.000 0.279 169 E C -0.257 176.015 176.600 -0.546 0.000 1.132 169 E CA -0.224 55.873 56.400 -0.506 0.000 0.888 169 E CB 0.576 30.049 29.700 -0.377 0.000 1.056 169 E HN 0.540 nan 8.360 nan 0.000 0.399 170 T N 1.991 116.473 114.554 -0.120 0.000 2.923 170 T HA 0.019 4.475 4.350 0.178 0.000 0.304 170 T C 0.019 174.752 174.700 0.054 0.000 1.044 170 T CA 0.224 62.383 62.100 0.097 0.000 1.141 170 T CB 0.617 69.566 68.868 0.135 0.000 1.023 170 T HN 0.197 nan 8.240 nan 0.000 0.533 174 S N 2.081 117.784 115.700 0.006 0.000 2.589 174 S HA 0.332 4.909 4.470 0.178 0.000 0.265 174 S C -2.385 172.015 174.600 -0.333 0.000 1.342 174 S CA -0.839 57.182 58.200 -0.299 0.000 1.005 174 S CB 0.434 63.521 63.200 -0.188 0.000 0.909 174 S HN 0.338 nan 8.310 nan 0.000 0.555 175 P HA 0.193 nan 4.420 nan 0.000 0.266 175 P C -0.504 176.672 177.300 -0.206 0.000 1.195 175 P CA 0.133 63.029 63.100 -0.340 0.000 0.768 175 P CB 0.217 31.675 31.700 -0.404 0.000 0.838 176 R N -0.180 120.235 120.500 -0.142 0.000 3.092 176 R HA -0.122 4.325 4.340 0.178 0.000 0.245 176 R C 0.034 176.293 176.300 -0.067 0.000 0.881 176 R CA 1.158 57.204 56.100 -0.091 0.000 0.614 176 R CB -2.531 27.713 30.300 -0.093 0.000 1.128 176 R HN 0.688 nan 8.270 nan 0.000 0.483 177 S N -1.624 114.047 115.700 -0.048 0.000 2.656 177 S HA 0.792 5.368 4.470 0.178 0.000 0.273 177 S C -1.046 173.554 174.600 0.001 0.000 1.168 177 S CA -0.802 57.383 58.200 -0.025 0.000 0.817 177 S CB 2.664 65.845 63.200 -0.031 0.000 1.146 177 S HN 0.343 nan 8.310 nan 0.000 0.475 178 E N -0.034 120.174 120.200 0.015 0.000 2.413 178 E HA 0.667 5.124 4.350 0.178 0.000 0.277 178 E C -1.641 174.982 176.600 0.039 0.000 0.958 178 E CA -1.077 55.341 56.400 0.031 0.000 0.779 178 E CB 1.795 31.513 29.700 0.029 0.000 1.278 178 E HN 0.711 nan 8.360 nan 0.000 0.456 179 Q N 0.422 120.253 119.800 0.053 0.000 2.418 179 Q HA 0.403 4.850 4.340 0.178 0.000 0.282 179 Q C -1.270 174.771 176.000 0.068 0.000 1.044 179 Q CA -0.917 54.920 55.803 0.057 0.000 0.813 179 Q CB 2.812 31.590 28.738 0.066 0.000 1.428 179 Q HN 0.575 nan 8.270 nan 0.000 0.402 180 T N 0.900 115.490 114.554 0.060 0.000 2.907 180 T HA 0.602 5.058 4.350 0.178 0.000 0.284 180 T C -0.536 174.211 174.700 0.079 0.000 1.004 180 T CA -0.462 61.680 62.100 0.070 0.000 1.063 180 T CB 1.167 70.061 68.868 0.045 0.000 0.992 180 T HN 0.259 nan 8.240 nan 0.000 0.483 181 V N 2.345 122.328 119.914 0.116 0.000 2.789 181 V HA 0.457 4.684 4.120 0.178 0.000 0.311 181 V C -0.084 176.087 176.094 0.128 0.000 1.073 181 V CA -1.192 61.182 62.300 0.124 0.000 0.921 181 V CB 2.198 34.157 31.823 0.227 0.000 1.009 181 V HN 0.780 nan 8.190 nan 0.000 0.426 182 K N 2.429 122.875 120.400 0.078 0.000 2.339 182 K HA 0.590 5.017 4.320 0.178 0.000 0.286 182 K C -0.315 176.369 176.600 0.140 0.000 1.050 182 K CA 0.305 56.632 56.287 0.067 0.000 0.956 182 K CB 0.716 33.230 32.500 0.023 0.000 0.990 182 K HN 0.870 nan 8.250 nan 0.000 0.475 183 S N 2.519 118.291 115.700 0.119 0.000 2.597 183 S HA 0.536 5.113 4.470 0.178 0.000 0.274 183 S C -1.564 173.019 174.600 -0.029 0.000 1.132 183 S CA -0.564 57.730 58.200 0.155 0.000 0.835 183 S CB 0.903 64.316 63.200 0.354 0.000 1.092 183 S HN 0.775 nan 8.310 nan 0.000 0.457 184 A N 2.770 125.496 122.820 -0.156 0.000 2.332 184 A HA 0.510 4.937 4.320 0.178 0.000 0.258 184 A C 0.344 177.519 177.584 -0.682 0.000 1.087 184 A CA -0.474 51.348 52.037 -0.358 0.000 0.802 184 A CB 0.062 18.883 19.000 -0.299 0.000 1.042 184 A HN 0.812 nan 8.150 nan 0.000 0.489 185 N N 0.548 118.967 118.700 -0.468 0.000 2.497 185 N HA 0.254 5.101 4.740 0.178 0.000 0.271 185 N C -1.627 173.696 175.510 -0.313 0.000 1.142 185 N CA 0.424 53.262 53.050 -0.353 0.000 0.965 185 N CB 0.221 38.580 38.487 -0.214 0.000 1.077 185 N HN 0.493 nan 8.380 nan 0.000 0.462 186 Y N 2.010 122.458 120.300 0.246 0.000 2.409 186 Y HA 0.323 4.979 4.550 0.177 0.000 0.343 186 Y C 1.326 177.323 175.900 0.162 0.000 0.973 186 Y CA -1.096 57.110 58.100 0.176 0.000 1.064 186 Y CB 1.493 40.048 38.460 0.159 0.000 1.207 186 Y HN 0.467 nan 8.280 nan 0.000 0.452 187 N N 0.779 119.643 118.700 0.274 0.000 2.244 187 N HA -0.072 4.775 4.740 0.178 0.000 0.183 187 N C 0.356 175.970 175.510 0.174 0.000 1.016 187 N CA 1.339 54.499 53.050 0.183 0.000 0.866 187 N CB 0.096 38.664 38.487 0.135 0.000 0.980 187 N HN 0.701 nan 8.380 nan 0.000 0.430 188 T N -0.410 114.265 114.554 0.200 0.000 3.317 188 T HA 0.299 4.756 4.350 0.178 0.000 0.361 188 T C -3.010 171.783 174.700 0.154 0.000 1.499 188 T CA -1.817 60.367 62.100 0.139 0.000 1.529 188 T CB 2.061 71.019 68.868 0.150 0.000 0.997 188 T HN -0.095 nan 8.240 nan 0.000 0.624 189 P HA 0.244 nan 4.420 nan 0.000 0.271 189 P C -1.262 176.033 177.300 -0.009 0.000 1.218 189 P CA -0.258 62.863 63.100 0.034 0.000 0.780 189 P CB 0.618 32.230 31.700 -0.148 0.000 0.901 190 Y N 1.272 121.498 120.300 -0.123 0.000 2.391 190 Y HA 0.498 5.154 4.550 0.177 0.000 0.341 190 Y C 0.210 176.049 175.900 -0.102 0.000 0.965 190 Y CA -0.845 57.239 58.100 -0.027 0.000 1.067 190 Y CB 2.058 40.465 38.460 -0.087 0.000 1.199 190 Y HN 0.208 nan 8.280 nan 0.000 0.450 191 L N 2.196 123.514 121.223 0.159 0.000 2.346 191 L HA 0.752 5.199 4.340 0.178 0.000 0.274 191 L C -0.497 176.436 176.870 0.105 0.000 1.007 191 L CA -0.162 54.697 54.840 0.032 0.000 0.818 191 L CB 1.976 44.065 42.059 0.049 0.000 1.284 191 L HN 0.554 nan 8.230 nan 0.000 0.424 192 S N 2.696 118.401 115.700 0.008 0.000 2.513 192 S HA 0.779 5.355 4.470 0.178 0.000 0.299 192 S C -1.226 173.418 174.600 0.073 0.000 1.087 192 S CA -0.373 57.831 58.200 0.007 0.000 1.012 192 S CB 0.791 63.946 63.200 -0.074 0.000 1.044 192 S HN 0.556 nan 8.310 nan 0.000 0.485 193 Y N 1.531 121.806 120.300 -0.042 0.000 2.705 193 Y HA 0.792 5.446 4.550 0.173 0.000 0.332 193 Y C -1.309 174.557 175.900 -0.058 0.000 1.157 193 Y CA -1.428 56.654 58.100 -0.031 0.000 1.091 193 Y CB 0.810 39.246 38.460 -0.040 0.000 1.301 193 Y HN 0.429 nan 8.280 nan 0.000 0.488 194 I N 3.284 123.868 120.570 0.023 0.000 2.389 194 I HA 0.291 4.568 4.170 0.178 0.000 0.288 194 I C -0.879 175.229 176.117 -0.016 0.000 0.999 194 I CA -0.904 60.342 61.300 -0.089 0.000 1.129 194 I CB 1.390 39.404 38.000 0.023 0.000 1.288 194 I HN 0.744 nan 8.210 nan 0.000 0.444 195 N N 3.778 122.334 118.700 -0.240 0.000 2.364 195 N HA 0.086 4.933 4.740 0.178 0.000 0.264 195 N C 0.420 175.787 175.510 -0.239 0.000 1.263 195 N CA -0.381 52.509 53.050 -0.266 0.000 0.959 195 N CB 0.429 38.590 38.487 -0.545 0.000 1.204 195 N HN 0.371 nan 8.380 nan 0.000 0.550 196 D N -1.493 118.801 120.400 -0.176 0.000 2.203 196 D HA -0.219 4.528 4.640 0.178 0.000 0.199 196 D C 0.675 177.009 176.300 0.056 0.000 0.997 196 D CA 1.692 55.708 54.000 0.027 0.000 0.863 196 D CB -0.413 40.474 40.800 0.145 0.000 0.928 196 D HN 0.779 nan 8.370 nan 0.000 0.458 197 Y N -2.995 117.331 120.300 0.043 0.000 2.658 197 Y HA 0.564 5.214 4.550 0.167 0.000 0.276 197 Y C 1.450 177.360 175.900 0.017 0.000 1.167 197 Y CA -0.228 57.888 58.100 0.028 0.000 1.230 197 Y CB 0.094 38.558 38.460 0.006 0.000 1.144 197 Y HN -0.064 nan 8.280 nan 0.000 0.529 198 G N -0.193 108.563 108.800 -0.075 0.000 2.179 198 G HA2 -0.256 3.810 3.960 0.178 0.000 0.260 198 G HA3 -0.256 3.810 3.960 0.178 0.000 0.260 198 G C 0.740 175.586 174.900 -0.090 0.000 0.977 198 G CA -0.153 44.927 45.100 -0.034 0.000 0.641 198 G HN 0.991 nan 8.290 nan 0.000 0.533 199 G N -0.534 108.137 108.800 -0.215 0.000 2.594 199 G HA2 0.493 4.560 3.960 0.178 0.000 0.243 199 G HA3 0.493 4.560 3.960 0.178 0.000 0.243 199 G C 0.176 174.912 174.900 -0.274 0.000 1.229 199 G CA -0.456 44.536 45.100 -0.180 0.000 0.843 199 G HN 0.483 nan 8.290 nan 0.000 0.578 200 R N 1.812 122.170 120.500 -0.238 0.000 2.494 200 R HA 0.229 4.676 4.340 0.178 0.000 0.284 200 R C -2.566 173.526 176.300 -0.346 0.000 1.525 200 R CA -1.194 54.723 56.100 -0.304 0.000 1.460 200 R CB 1.529 31.726 30.300 -0.172 0.000 1.134 200 R HN 0.360 nan 8.270 nan 0.000 0.592 201 P HA 0.109 nan 4.420 nan 0.000 0.274 201 P C -0.530 176.584 177.300 -0.310 0.000 1.231 201 P CA -0.395 62.449 63.100 -0.426 0.000 0.790 201 P CB 1.029 32.426 31.700 -0.504 0.000 0.951 202 V N 3.518 123.372 119.914 -0.100 0.000 2.417 202 V HA 0.328 4.554 4.120 0.178 0.000 0.291 202 V C 0.148 176.297 176.094 0.092 0.000 1.024 202 V CA -0.560 61.754 62.300 0.023 0.000 0.861 202 V CB 1.219 33.072 31.823 0.051 0.000 0.985 202 V HN 0.371 nan 8.190 nan 0.000 0.436 203 L N 3.184 124.496 121.223 0.148 0.000 2.334 203 L HA 0.573 5.019 4.340 0.178 0.000 0.275 203 L C 0.356 177.205 176.870 -0.036 0.000 1.036 203 L CA -0.152 54.715 54.840 0.045 0.000 0.807 203 L CB 1.919 44.011 42.059 0.055 0.000 1.231 203 L HN 0.636 nan 8.230 nan 0.000 0.438 204 S N 1.743 117.282 115.700 -0.268 0.000 2.442 204 S HA 0.627 5.204 4.470 0.178 0.000 0.297 204 S C -0.839 173.460 174.600 -0.500 0.000 1.131 204 S CA -0.460 57.425 58.200 -0.525 0.000 1.092 204 S CB 0.260 63.192 63.200 -0.447 0.000 0.998 204 S HN 0.278 nan 8.310 nan 0.000 0.478 205 F N 4.184 123.877 119.950 -0.430 0.000 2.450 205 F HA 0.587 5.220 4.527 0.176 0.000 0.332 205 F C 0.181 175.869 175.800 -0.187 0.000 1.093 205 F CA -0.999 56.855 58.000 -0.243 0.000 1.003 205 F CB 1.342 40.224 39.000 -0.198 0.000 1.151 205 F HN 0.336 nan 8.300 nan 0.000 0.474 206 I N 2.951 123.539 120.570 0.031 0.000 2.382 206 I HA 0.220 4.496 4.170 0.178 0.000 0.286 206 I C -0.706 175.460 176.117 0.082 0.000 1.002 206 I CA -0.688 60.628 61.300 0.025 0.000 1.135 206 I CB 1.085 39.073 38.000 -0.021 0.000 1.288 206 I HN 0.493 nan 8.210 nan 0.000 0.448 207 c N 5.212 123.867 118.600 0.092 0.000 2.347 207 c HA 0.250 4.926 4.570 0.178 0.000 0.353 207 c C 1.169 175.302 174.090 0.072 0.000 1.273 207 c CA -0.726 55.666 56.329 0.103 0.000 1.861 207 c CB -0.313 42.274 42.510 0.128 0.000 2.420 207 c HN 0.756 nan 8.230 nan 0.000 0.542 208 N N 2.038 120.777 118.700 0.065 0.000 3.105 208 N HA 0.431 5.277 4.740 0.178 0.000 0.256 208 N C 0.866 176.404 175.510 0.046 0.000 1.174 208 N CA 0.640 53.717 53.050 0.046 0.000 1.030 208 N CB -0.050 38.460 38.487 0.037 0.000 1.305 208 N HN 1.022 nan 8.380 nan 0.000 0.509 209 G N 1.251 110.079 108.800 0.046 0.000 2.536 209 G HA2 -0.382 3.685 3.960 0.178 0.000 0.277 209 G HA3 -0.382 3.685 3.960 0.178 0.000 0.277 209 G C 0.715 175.644 174.900 0.048 0.000 1.155 209 G CA 0.309 45.432 45.100 0.039 0.000 0.960 209 G HN 0.472 nan 8.290 nan 0.000 0.544 210 S N 0.316 116.039 115.700 0.038 0.000 2.453 210 S HA 0.089 4.666 4.470 0.178 0.000 0.231 210 S C 1.304 175.946 174.600 0.071 0.000 1.005 210 S CA 1.622 59.845 58.200 0.039 0.000 0.949 210 S CB -0.147 63.065 63.200 0.020 0.000 0.774 210 S HN 0.668 nan 8.310 nan 0.000 0.510 211 R N -0.009 120.536 120.500 0.074 0.000 2.474 211 R HA 0.530 4.976 4.340 0.178 0.000 0.295 211 R C -1.548 174.821 176.300 0.114 0.000 0.980 211 R CA -0.472 55.683 56.100 0.091 0.000 0.934 211 R CB 1.017 31.358 30.300 0.069 0.000 1.101 211 R HN 0.282 nan 8.270 nan 0.000 0.469 212 c N 2.532 121.218 118.600 0.143 0.000 2.441 212 c HA 0.682 5.358 4.570 0.178 0.000 0.318 212 c C -0.410 173.868 174.090 0.314 0.000 1.222 212 c CA -0.751 55.697 56.329 0.198 0.000 1.474 212 c CB 1.044 43.652 42.510 0.163 0.000 2.125 212 c HN 0.934 nan 8.230 nan 0.000 0.479 213 S N 1.142 116.998 115.700 0.260 0.000 2.661 213 S HA 0.831 5.407 4.470 0.178 0.000 0.285 213 S C -1.170 173.310 174.600 -0.201 0.000 1.138 213 S CA -0.642 57.637 58.200 0.133 0.000 0.855 213 S CB 0.971 64.197 63.200 0.044 0.000 1.136 213 S HN 0.543 nan 8.310 nan 0.000 0.484 214 V N 2.792 122.439 119.914 -0.446 0.000 2.432 214 V HA 0.380 4.607 4.120 0.178 0.000 0.275 214 V C 0.090 176.023 176.094 -0.267 0.000 1.043 214 V CA -0.809 61.164 62.300 -0.545 0.000 0.925 214 V CB 0.420 31.866 31.823 -0.628 0.000 0.985 214 V HN 0.934 nan 8.190 nan 0.000 0.466 215 K N 0.000 120.273 120.400 -0.212 0.000 2.780 215 K HA 0.000 4.427 4.320 0.178 0.000 0.191 215 K CA 0.000 56.210 56.287 -0.129 0.000 0.838 215 K CB 0.000 32.434 32.500 -0.110 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543