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 1a6a_1_A DATA FIRST_RESID 5 DATA SEQUENCE HVIIQAEFYL NPDQSGEFMF DFDGDEIFHV DMAKKETVWR LEEFGRFASF DATA SEQUENCE EAQGALANIA VDKANLEIMT KRSNYTPITN VPPEVTVLTN SPVELREPNV DATA SEQUENCE LIcFIDKFTP PVVNVTWLRN GKPVTTGVSE TVFLPREDHL FRKFHYLPFL DATA SEQUENCE PSTEDVYDcR VEHWGLDEPL LKHWEF 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.253 175.328 -0.124 0.000 0.993 5 H CA 0.000 55.957 56.048 -0.151 0.000 1.023 5 H CB 0.000 29.817 29.762 0.092 0.000 1.292 6 V N 4.430 124.257 119.914 -0.144 0.000 2.569 6 V HA 0.402 4.520 4.120 -0.003 0.000 0.301 6 V C 0.108 176.201 176.094 -0.001 0.000 1.044 6 V CA -0.514 61.760 62.300 -0.043 0.000 0.874 6 V CB 2.143 33.921 31.823 -0.076 0.000 1.002 6 V HN 0.497 nan 8.190 nan 0.000 0.424 7 I N 5.922 126.589 120.570 0.162 0.000 2.354 7 I HA 0.542 4.710 4.170 -0.003 0.000 0.292 7 I C -0.640 175.536 176.117 0.098 0.000 0.989 7 I CA -0.528 60.930 61.300 0.264 0.000 1.188 7 I CB 1.773 40.009 38.000 0.394 0.000 1.342 7 I HN 0.465 nan 8.210 nan 0.000 0.457 8 I N 6.855 127.426 120.570 0.003 0.000 2.499 8 I HA 0.304 4.472 4.170 -0.003 0.000 0.288 8 I C -1.172 174.688 176.117 -0.428 0.000 1.048 8 I CA -0.404 60.802 61.300 -0.157 0.000 1.062 8 I CB 1.997 39.938 38.000 -0.100 0.000 1.238 8 I HN 0.720 nan 8.210 nan 0.000 0.426 9 Q N 6.933 126.340 119.800 -0.655 0.000 2.368 9 Q HA 0.675 5.013 4.340 -0.003 0.000 0.256 9 Q C -1.401 174.232 176.000 -0.611 0.000 0.980 9 Q CA -0.556 54.597 55.803 -1.084 0.000 0.887 9 Q CB 1.393 29.368 28.738 -1.272 0.000 1.221 9 Q HN 0.790 nan 8.270 nan 0.000 0.458 10 A N 4.600 127.088 122.820 -0.553 0.000 2.337 10 A HA 0.704 5.022 4.320 -0.003 0.000 0.329 10 A C -1.151 176.249 177.584 -0.306 0.000 1.146 10 A CA -0.565 51.306 52.037 -0.277 0.000 0.800 10 A CB 1.032 19.986 19.000 -0.077 0.000 1.220 10 A HN 0.864 nan 8.150 nan 0.000 0.472 11 E N 0.515 120.653 120.200 -0.103 0.000 2.375 11 E HA 0.688 5.036 4.350 -0.003 0.000 0.280 11 E C -1.363 175.318 176.600 0.136 0.000 0.972 11 E CA -0.705 55.648 56.400 -0.079 0.000 0.782 11 E CB 1.637 31.306 29.700 -0.051 0.000 1.229 11 E HN 0.928 nan 8.360 nan 0.000 0.439 12 F N -0.530 119.460 119.950 0.066 0.000 2.686 12 F HA 0.717 5.242 4.527 -0.004 0.000 0.311 12 F C -2.117 173.753 175.800 0.116 0.000 1.128 12 F CA -1.271 56.777 58.000 0.080 0.000 0.946 12 F CB 1.478 40.502 39.000 0.040 0.000 1.336 12 F HN 0.510 nan 8.300 nan 0.000 0.457 13 Y N 2.658 123.139 120.300 0.301 0.000 2.331 13 Y HA 0.634 5.181 4.550 -0.005 0.000 0.326 13 Y C -1.754 174.261 175.900 0.192 0.000 1.020 13 Y CA -1.186 57.025 58.100 0.184 0.000 1.136 13 Y CB 1.729 40.241 38.460 0.087 0.000 1.157 13 Y HN 0.879 nan 8.280 nan 0.000 0.444 14 L N 6.922 128.139 121.223 -0.010 0.000 2.268 14 L HA 0.313 4.650 4.340 -0.003 0.000 0.289 14 L C 1.225 178.105 176.870 0.015 0.000 1.064 14 L CA 0.609 55.459 54.840 0.017 0.000 0.824 14 L CB 0.020 42.062 42.059 -0.028 0.000 1.202 14 L HN 0.887 nan 8.230 nan 0.000 0.433 15 N N 4.503 123.295 118.700 0.154 0.000 2.049 15 N HA -0.181 4.557 4.740 -0.003 0.000 0.198 15 N C -0.984 174.592 175.510 0.110 0.000 1.030 15 N CA 1.848 55.010 53.050 0.187 0.000 0.870 15 N CB -0.180 38.371 38.487 0.107 0.000 1.045 15 N HN 0.572 nan 8.380 nan 0.000 0.434 16 P HA -0.044 nan 4.420 nan 0.000 0.214 16 P C 0.112 177.425 177.300 0.021 0.000 1.162 16 P CA 1.446 64.550 63.100 0.007 0.000 0.879 16 P CB -0.090 31.576 31.700 -0.057 0.000 0.786 17 D N -1.110 119.298 120.400 0.014 0.000 2.363 17 D HA -0.043 4.595 4.640 -0.003 0.000 0.220 17 D C 0.365 176.655 176.300 -0.018 0.000 0.994 17 D CA 0.225 54.240 54.000 0.024 0.000 0.890 17 D CB -0.445 40.390 40.800 0.058 0.000 0.906 17 D HN 0.165 nan 8.370 nan 0.000 0.530 18 Q N -0.245 119.527 119.800 -0.046 0.000 2.461 18 Q HA -0.197 4.141 4.340 -0.003 0.000 0.273 18 Q C -0.547 175.215 176.000 -0.396 0.000 1.163 18 Q CA 0.652 56.396 55.803 -0.098 0.000 0.929 18 Q CB -2.129 26.683 28.738 0.123 0.000 1.334 18 Q HN 0.481 nan 8.270 nan 0.000 0.499 19 S N -1.144 114.298 115.700 -0.430 0.000 2.585 19 S HA 0.822 5.290 4.470 -0.003 0.000 0.277 19 S C 0.422 174.688 174.600 -0.557 0.000 1.241 19 S CA -0.077 57.926 58.200 -0.328 0.000 1.041 19 S CB 2.426 65.573 63.200 -0.088 0.000 0.987 19 S HN 0.398 nan 8.310 nan 0.000 0.512 20 G N -0.124 108.454 108.800 -0.371 0.000 2.766 20 G HA2 0.660 4.618 3.960 -0.003 0.000 0.288 20 G HA3 0.660 4.618 3.960 -0.003 0.000 0.288 20 G C -1.730 172.877 174.900 -0.489 0.000 1.408 20 G CA -0.808 44.064 45.100 -0.380 0.000 0.852 20 G HN 0.869 nan 8.290 nan 0.000 0.487 21 E N -1.053 118.746 120.200 -0.668 0.000 2.381 21 E HA 0.462 4.810 4.350 -0.003 0.000 0.286 21 E C -2.323 174.109 176.600 -0.279 0.000 0.960 21 E CA -0.708 55.356 56.400 -0.561 0.000 0.793 21 E CB 2.396 31.488 29.700 -1.013 0.000 1.225 21 E HN 0.354 nan 8.360 nan 0.000 0.420 22 F N 5.901 125.769 119.950 -0.136 0.000 2.529 22 F HA 0.688 5.213 4.527 -0.003 0.000 0.320 22 F C -1.044 174.719 175.800 -0.062 0.000 1.118 22 F CA -0.403 57.566 58.000 -0.051 0.000 0.915 22 F CB 1.389 40.425 39.000 0.059 0.000 1.161 22 F HN 0.600 nan 8.300 nan 0.000 0.445 23 M N 4.603 123.738 119.600 -0.775 0.000 2.643 23 M HA 0.561 5.039 4.480 -0.003 0.000 0.276 23 M C -2.407 173.445 176.300 -0.746 0.000 1.200 23 M CA -0.585 54.381 55.300 -0.556 0.000 0.863 23 M CB 2.383 34.840 32.600 -0.237 0.000 1.711 23 M HN 0.447 nan 8.290 nan 0.000 0.492 24 F N 0.780 120.220 119.950 -0.849 0.000 2.522 24 F HA 0.720 5.247 4.527 0.000 0.000 0.324 24 F C -0.624 175.018 175.800 -0.264 0.000 1.077 24 F CA 0.072 57.739 58.000 -0.554 0.000 0.944 24 F CB 1.678 40.311 39.000 -0.612 0.000 1.175 24 F HN 0.659 nan 8.300 nan 0.000 0.468 25 D N 2.615 123.037 120.400 0.037 0.000 2.819 25 D HA 0.270 4.908 4.640 -0.003 0.000 0.232 25 D C -1.931 174.502 176.300 0.222 0.000 1.160 25 D CA -0.240 53.825 54.000 0.108 0.000 0.858 25 D CB 2.199 43.017 40.800 0.030 0.000 1.610 25 D HN 0.320 nan 8.370 nan 0.000 0.481 26 F N 2.861 122.861 119.950 0.084 0.000 2.539 26 F HA 0.226 4.751 4.527 -0.003 0.000 0.328 26 F C -0.189 175.665 175.800 0.090 0.000 1.148 26 F CA -0.728 57.324 58.000 0.087 0.000 0.940 26 F CB 0.905 39.945 39.000 0.067 0.000 1.194 26 F HN 0.245 nan 8.300 nan 0.000 0.438 27 D N 4.424 124.554 120.400 -0.450 0.000 2.733 27 D HA -0.188 4.450 4.640 -0.003 0.000 0.232 27 D C 1.213 177.466 176.300 -0.078 0.000 1.161 27 D CA 1.927 55.741 54.000 -0.310 0.000 0.653 27 D CB -1.143 39.403 40.800 -0.424 0.000 1.052 27 D HN 1.279 nan 8.370 nan 0.000 0.424 28 G N -0.590 108.205 108.800 -0.008 0.000 2.141 28 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.242 28 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.242 28 G C -0.414 174.546 174.900 0.100 0.000 0.982 28 G CA 0.169 45.303 45.100 0.057 0.000 0.662 28 G HN 0.462 nan 8.290 nan 0.000 0.527 29 D N 0.303 120.777 120.400 0.124 0.000 2.629 29 D HA 0.321 4.959 4.640 -0.003 0.000 0.250 29 D C -0.137 176.285 176.300 0.203 0.000 1.126 29 D CA -0.512 53.585 54.000 0.162 0.000 0.852 29 D CB 1.716 42.632 40.800 0.193 0.000 1.335 29 D HN 0.386 nan 8.370 nan 0.000 0.518 30 E N 2.432 122.741 120.200 0.183 0.000 2.366 30 E HA 0.039 4.387 4.350 -0.003 0.000 0.266 30 E C 0.651 177.423 176.600 0.286 0.000 1.015 30 E CA -0.110 56.401 56.400 0.184 0.000 0.906 30 E CB 0.754 30.554 29.700 0.167 0.000 0.979 30 E HN 0.455 nan 8.360 nan 0.000 0.443 31 I N 4.946 125.671 120.570 0.259 0.000 2.400 31 I HA 0.019 4.187 4.170 -0.003 0.000 0.248 31 I C 0.520 177.007 176.117 0.617 0.000 1.109 31 I CA 0.627 62.180 61.300 0.422 0.000 1.425 31 I CB 0.015 38.217 38.000 0.337 0.000 1.094 31 I HN 0.505 nan 8.210 nan 0.000 0.425 32 F N -1.082 118.999 119.950 0.218 0.000 3.194 32 F HA 0.454 4.980 4.527 -0.002 0.000 0.327 32 F C -1.081 174.769 175.800 0.084 0.000 1.141 32 F CA -1.246 56.774 58.000 0.034 0.000 0.862 32 F CB 0.863 39.544 39.000 -0.531 0.000 1.447 32 F HN -0.043 nan 8.300 nan 0.000 0.479 33 H N -0.424 118.735 119.070 0.150 0.000 3.085 33 H HA 0.626 5.180 4.556 -0.003 0.000 0.356 33 H C -2.276 173.217 175.328 0.276 0.000 1.178 33 H CA -0.938 55.174 56.048 0.107 0.000 1.214 33 H CB 1.357 31.144 29.762 0.042 0.000 1.881 33 H HN 0.728 nan 8.280 nan 0.000 0.538 34 V N 3.006 123.134 119.914 0.356 0.000 2.461 34 V HA 0.005 4.123 4.120 -0.003 0.000 0.275 34 V C 0.713 176.919 176.094 0.186 0.000 1.047 34 V CA -0.176 62.246 62.300 0.203 0.000 0.955 34 V CB 1.059 33.025 31.823 0.239 0.000 0.988 34 V HN 0.753 nan 8.190 nan 0.000 0.471 35 D N 5.949 126.381 120.400 0.053 0.000 2.374 35 D HA 0.087 4.725 4.640 -0.003 0.000 0.240 35 D C 1.127 177.484 176.300 0.095 0.000 1.229 35 D CA -0.450 53.616 54.000 0.111 0.000 0.895 35 D CB 1.037 41.869 40.800 0.053 0.000 1.046 35 D HN 0.349 nan 8.370 nan 0.000 0.498 36 M N 3.202 122.871 119.600 0.114 0.000 2.110 36 M HA -0.230 4.248 4.480 -0.003 0.000 0.257 36 M C 2.205 178.544 176.300 0.066 0.000 1.071 36 M CA 1.444 56.796 55.300 0.087 0.000 1.096 36 M CB -1.727 30.925 32.600 0.086 0.000 1.300 36 M HN 0.501 nan 8.290 nan 0.000 0.411 37 A N 0.301 123.161 122.820 0.066 0.000 1.892 37 A HA -0.194 4.124 4.320 -0.003 0.000 0.218 37 A C 2.189 179.798 177.584 0.042 0.000 1.188 37 A CA 2.026 54.095 52.037 0.053 0.000 0.631 37 A CB -0.584 18.449 19.000 0.055 0.000 0.822 37 A HN 0.605 nan 8.150 nan 0.000 0.447 38 K N -1.686 118.738 120.400 0.040 0.000 2.374 38 K HA 0.130 4.448 4.320 -0.003 0.000 0.196 38 K C -0.208 176.402 176.600 0.016 0.000 1.023 38 K CA 0.174 56.477 56.287 0.027 0.000 1.103 38 K CB 0.455 32.971 32.500 0.026 0.000 0.848 38 K HN 0.240 nan 8.250 nan 0.000 0.528 39 K N 1.155 121.568 120.400 0.021 0.000 3.048 39 K HA -0.200 4.118 4.320 -0.003 0.000 0.274 39 K C -0.997 175.598 176.600 -0.008 0.000 1.098 39 K CA 0.998 57.289 56.287 0.007 0.000 0.807 39 K CB -1.691 30.807 32.500 -0.004 0.000 1.217 39 K HN 0.362 nan 8.250 nan 0.000 0.477 40 E N -0.389 119.806 120.200 -0.008 0.000 2.183 40 E HA 0.274 4.622 4.350 -0.003 0.000 0.271 40 E C -0.528 176.034 176.600 -0.064 0.000 0.919 40 E CA -0.776 55.607 56.400 -0.027 0.000 0.781 40 E CB 1.421 31.113 29.700 -0.013 0.000 1.140 40 E HN -0.006 nan 8.360 nan 0.000 0.402 41 T N 1.879 116.370 114.554 -0.105 0.000 2.817 41 T HA 0.089 4.437 4.350 -0.003 0.000 0.295 41 T C -0.162 174.348 174.700 -0.318 0.000 0.958 41 T CA -0.113 61.835 62.100 -0.253 0.000 1.157 41 T CB 0.157 68.733 68.868 -0.487 0.000 0.898 41 T HN 0.100 nan 8.240 nan 0.000 0.536 42 V N 5.566 125.256 119.914 -0.373 0.000 2.240 42 V HA 0.215 4.333 4.120 -0.003 0.000 0.265 42 V C -0.120 175.897 176.094 -0.128 0.000 1.073 42 V CA -1.204 60.918 62.300 -0.296 0.000 0.857 42 V CB -0.437 31.071 31.823 -0.526 0.000 1.114 42 V HN 0.840 nan 8.190 nan 0.000 0.469 43 W N 3.043 124.411 121.300 0.113 0.000 2.209 43 W HA 0.248 4.907 4.660 -0.003 0.000 0.344 43 W C 1.636 178.249 176.519 0.156 0.000 1.285 43 W CA -0.265 57.218 57.345 0.230 0.000 1.267 43 W CB 0.282 29.860 29.460 0.197 0.000 1.167 43 W HN 0.390 nan 8.180 nan 0.000 0.574 44 R N 1.559 122.334 120.500 0.458 0.000 2.066 44 R HA 0.057 4.395 4.340 -0.003 0.000 0.232 44 R C 0.096 176.385 176.300 -0.020 0.000 1.131 44 R CA 1.476 57.712 56.100 0.227 0.000 0.955 44 R CB -0.524 29.947 30.300 0.284 0.000 0.851 44 R HN 0.523 nan 8.270 nan 0.000 0.432 45 L N 1.041 122.045 121.223 -0.366 0.000 2.313 45 L HA 0.280 4.618 4.340 -0.003 0.000 0.283 45 L C 1.178 177.760 176.870 -0.480 0.000 1.013 45 L CA -0.464 53.962 54.840 -0.689 0.000 0.816 45 L CB 1.828 43.043 42.059 -1.406 0.000 1.236 45 L HN 0.284 nan 8.230 nan 0.000 0.419 46 E N 1.880 121.943 120.200 -0.227 0.000 2.130 46 E HA -0.253 4.095 4.350 -0.003 0.000 0.196 46 E C 1.069 177.580 176.600 -0.147 0.000 0.998 46 E CA 1.952 58.281 56.400 -0.118 0.000 0.806 46 E CB 0.429 30.080 29.700 -0.081 0.000 0.738 46 E HN 0.724 nan 8.360 nan 0.000 0.459 47 E N -0.159 119.953 120.200 -0.146 0.000 2.267 47 E HA -0.181 4.167 4.350 -0.003 0.000 0.197 47 E C 1.672 178.418 176.600 0.243 0.000 0.998 47 E CA 0.932 57.364 56.400 0.053 0.000 0.830 47 E CB -0.280 29.502 29.700 0.137 0.000 0.751 47 E HN 0.320 nan 8.360 nan 0.000 0.491 48 F N 0.459 120.319 119.950 -0.150 0.000 2.146 48 F HA 0.078 4.603 4.527 -0.003 0.000 0.298 48 F C 2.498 177.708 175.800 -0.983 0.000 1.096 48 F CA 1.083 58.837 58.000 -0.409 0.000 1.275 48 F CB -1.383 37.465 39.000 -0.253 0.000 1.008 48 F HN 0.149 nan 8.300 nan 0.000 0.480 49 G N -0.216 107.964 108.800 -1.033 0.000 2.442 49 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.219 49 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.219 49 G C 1.787 176.405 174.900 -0.470 0.000 1.141 49 G CA 0.564 45.014 45.100 -1.083 0.000 0.763 49 G HN 0.144 nan 8.290 nan 0.000 0.554 50 R N -0.446 119.870 120.500 -0.306 0.000 2.189 50 R HA 0.150 4.488 4.340 -0.003 0.000 0.223 50 R C 1.733 177.790 176.300 -0.406 0.000 1.092 50 R CA 0.585 56.487 56.100 -0.329 0.000 0.989 50 R CB -0.501 29.567 30.300 -0.387 0.000 0.876 50 R HN 0.511 nan 8.270 nan 0.000 0.457 51 F N -1.583 118.220 119.950 -0.246 0.000 2.678 51 F HA 0.460 4.985 4.527 -0.003 0.000 0.291 51 F C 0.842 176.519 175.800 -0.206 0.000 1.123 51 F CA 0.136 58.019 58.000 -0.195 0.000 1.395 51 F CB 0.358 39.253 39.000 -0.175 0.000 1.121 51 F HN -0.084 nan 8.300 nan 0.000 0.592 52 A N -0.523 122.222 122.820 -0.124 0.000 2.583 52 A HA 0.778 5.096 4.320 -0.003 0.000 0.289 52 A C -0.827 176.722 177.584 -0.058 0.000 1.151 52 A CA -0.263 51.721 52.037 -0.087 0.000 0.695 52 A CB 1.012 19.985 19.000 -0.044 0.000 1.290 52 A HN 0.024 nan 8.150 nan 0.000 0.419 53 S N -0.655 115.128 115.700 0.138 0.000 2.564 53 S HA 0.827 5.295 4.470 -0.003 0.000 0.274 53 S C -1.162 173.584 174.600 0.243 0.000 1.124 53 S CA -0.510 57.849 58.200 0.264 0.000 0.869 53 S CB 1.508 64.763 63.200 0.092 0.000 1.105 53 S HN 1.711 nan 8.310 nan 0.000 0.472 54 F N 0.911 120.849 119.950 -0.021 0.000 2.578 54 F HA 0.521 5.045 4.527 -0.004 0.000 0.311 54 F C -0.488 175.179 175.800 -0.222 0.000 1.094 54 F CA -0.672 57.177 58.000 -0.252 0.000 0.923 54 F CB 1.927 40.483 39.000 -0.739 0.000 1.230 54 F HN 0.824 nan 8.300 nan 0.000 0.450 55 E N 4.580 124.057 120.200 -1.205 0.000 1.941 55 E HA 0.358 4.706 4.350 -0.003 0.000 0.275 55 E C 0.712 176.795 176.600 -0.862 0.000 1.113 55 E CA 0.154 56.060 56.400 -0.822 0.000 0.878 55 E CB 1.003 30.353 29.700 -0.583 0.000 1.070 55 E HN 0.870 nan 8.360 nan 0.000 0.399 56 A N 4.513 127.114 122.820 -0.366 0.000 1.948 56 A HA -0.255 4.063 4.320 -0.003 0.000 0.220 56 A C 1.903 179.412 177.584 -0.126 0.000 1.177 56 A CA 1.254 53.231 52.037 -0.099 0.000 0.636 56 A CB -0.157 18.817 19.000 -0.043 0.000 0.815 56 A HN 0.619 nan 8.150 nan 0.000 0.449 57 Q N -0.773 118.932 119.800 -0.159 0.000 2.234 57 Q HA -0.150 4.188 4.340 -0.003 0.000 0.206 57 Q C 2.141 178.072 176.000 -0.115 0.000 0.980 57 Q CA 1.434 57.171 55.803 -0.111 0.000 0.869 57 Q CB -0.731 27.946 28.738 -0.102 0.000 0.912 57 Q HN 0.709 nan 8.270 nan 0.000 0.436 58 G N 0.645 109.335 108.800 -0.183 0.000 2.422 58 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.218 58 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.218 58 G C 1.569 176.409 174.900 -0.100 0.000 1.140 58 G CA 0.902 45.923 45.100 -0.132 0.000 0.775 58 G HN 0.435 nan 8.290 nan 0.000 0.545 59 A N 0.784 123.484 122.820 -0.199 0.000 1.883 59 A HA 0.022 4.340 4.320 -0.003 0.000 0.217 59 A C 2.303 179.882 177.584 -0.008 0.000 1.186 59 A CA 1.470 53.336 52.037 -0.285 0.000 0.624 59 A CB -0.445 18.317 19.000 -0.397 0.000 0.822 59 A HN 0.307 nan 8.150 nan 0.000 0.444 60 L N -0.459 120.763 121.223 -0.001 0.000 2.275 60 L HA -0.084 4.254 4.340 -0.003 0.000 0.215 60 L C 2.863 179.756 176.870 0.037 0.000 1.119 60 L CA 1.361 56.225 54.840 0.040 0.000 0.790 60 L CB -0.606 41.468 42.059 0.026 0.000 0.919 60 L HN 0.399 nan 8.230 nan 0.000 0.443 61 A N -0.162 122.669 122.820 0.018 0.000 1.855 61 A HA -0.186 4.132 4.320 -0.003 0.000 0.215 61 A C 2.180 179.793 177.584 0.049 0.000 1.191 61 A CA 1.732 53.782 52.037 0.022 0.000 0.613 61 A CB -0.601 18.404 19.000 0.009 0.000 0.829 61 A HN 0.399 nan 8.150 nan 0.000 0.442 62 N N 0.362 119.112 118.700 0.085 0.000 2.043 62 N HA -0.138 4.600 4.740 -0.003 0.000 0.193 62 N C 1.496 177.079 175.510 0.123 0.000 1.037 62 N CA 1.534 54.664 53.050 0.133 0.000 0.851 62 N CB -0.414 38.219 38.487 0.242 0.000 1.027 62 N HN 0.355 nan 8.380 nan 0.000 0.422 63 I N 1.031 121.688 120.570 0.145 0.000 2.399 63 I HA -0.234 3.934 4.170 -0.003 0.000 0.254 63 I C 2.073 178.211 176.117 0.035 0.000 1.146 63 I CA 0.830 62.215 61.300 0.142 0.000 1.412 63 I CB -1.498 36.620 38.000 0.197 0.000 1.076 63 I HN 0.071 nan 8.210 nan 0.000 0.432 64 A N 0.495 123.324 122.820 0.015 0.000 1.902 64 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 64 A C 2.513 180.065 177.584 -0.053 0.000 1.181 64 A CA 1.729 53.741 52.037 -0.042 0.000 0.623 64 A CB -0.824 18.168 19.000 -0.014 0.000 0.818 64 A HN 0.251 nan 8.150 nan 0.000 0.443 65 V N 0.791 120.701 119.914 -0.007 0.000 2.295 65 V HA -0.249 3.869 4.120 -0.003 0.000 0.246 65 V C 2.175 178.260 176.094 -0.015 0.000 1.049 65 V CA 2.167 64.465 62.300 -0.003 0.000 1.024 65 V CB -0.898 30.942 31.823 0.029 0.000 0.648 65 V HN 0.508 nan 8.190 nan 0.000 0.447 66 D N 0.356 120.762 120.400 0.009 0.000 2.087 66 D HA -0.244 4.394 4.640 -0.003 0.000 0.192 66 D C 2.122 178.388 176.300 -0.058 0.000 0.993 66 D CA 1.910 55.926 54.000 0.026 0.000 0.828 66 D CB -0.301 40.569 40.800 0.117 0.000 0.968 66 D HN 0.450 nan 8.370 nan 0.000 0.448 67 K N 0.979 121.239 120.400 -0.233 0.000 2.089 67 K HA -0.224 4.094 4.320 -0.003 0.000 0.210 67 K C 2.003 178.461 176.600 -0.237 0.000 1.048 67 K CA 1.728 57.717 56.287 -0.497 0.000 0.926 67 K CB -0.099 31.905 32.500 -0.826 0.000 0.714 67 K HN 0.071 nan 8.250 nan 0.000 0.448 68 A N 1.516 124.244 122.820 -0.154 0.000 1.835 68 A HA -0.188 4.129 4.320 -0.003 0.000 0.215 68 A C 1.840 179.384 177.584 -0.067 0.000 1.199 68 A CA 1.851 53.831 52.037 -0.094 0.000 0.615 68 A CB -0.904 18.058 19.000 -0.064 0.000 0.838 68 A HN 0.444 nan 8.150 nan 0.000 0.444 69 N N -0.197 118.476 118.700 -0.044 0.000 2.334 69 N HA -0.158 4.580 4.740 -0.003 0.000 0.187 69 N C 1.460 176.951 175.510 -0.031 0.000 1.016 69 N CA 1.428 54.462 53.050 -0.027 0.000 0.879 69 N CB -0.578 37.905 38.487 -0.007 0.000 0.965 69 N HN 0.494 nan 8.380 nan 0.000 0.438 70 L N 1.563 122.765 121.223 -0.035 0.000 2.007 70 L HA -0.045 4.293 4.340 -0.003 0.000 0.205 70 L C 1.866 178.700 176.870 -0.060 0.000 1.073 70 L CA 1.696 56.523 54.840 -0.022 0.000 0.744 70 L CB -0.617 41.452 42.059 0.016 0.000 0.898 70 L HN 0.055 nan 8.230 nan 0.000 0.435 71 E N 0.041 120.194 120.200 -0.077 0.000 2.160 71 E HA -0.236 4.112 4.350 -0.003 0.000 0.195 71 E C 2.242 178.778 176.600 -0.107 0.000 0.991 71 E CA 1.820 58.161 56.400 -0.099 0.000 0.810 71 E CB -0.292 29.358 29.700 -0.083 0.000 0.742 71 E HN 0.615 nan 8.360 nan 0.000 0.466 72 I N 0.881 121.405 120.570 -0.076 0.000 2.072 72 I HA -0.288 3.880 4.170 -0.003 0.000 0.235 72 I C 2.664 178.735 176.117 -0.076 0.000 1.058 72 I CA 0.949 62.211 61.300 -0.063 0.000 1.320 72 I CB -0.352 37.624 38.000 -0.040 0.000 1.047 72 I HN 0.082 nan 8.210 nan 0.000 0.397 73 M N 0.262 119.823 119.600 -0.066 0.000 2.106 73 M HA -0.217 4.261 4.480 -0.003 0.000 0.259 73 M C 2.465 178.702 176.300 -0.105 0.000 1.068 73 M CA 2.043 57.305 55.300 -0.065 0.000 1.100 73 M CB -1.684 30.887 32.600 -0.047 0.000 1.351 73 M HN 0.313 nan 8.290 nan 0.000 0.404 74 T N 0.498 114.958 114.554 -0.156 0.000 2.699 74 T HA -0.182 4.166 4.350 -0.003 0.000 0.268 74 T C 1.900 176.353 174.700 -0.412 0.000 1.036 74 T CA 1.647 63.587 62.100 -0.267 0.000 1.147 74 T CB -0.066 68.603 68.868 -0.330 0.000 0.862 74 T HN 0.199 nan 8.240 nan 0.000 0.446 75 K N 0.692 120.879 120.400 -0.355 0.000 2.044 75 K HA 0.189 4.507 4.320 -0.003 0.000 0.204 75 K C 2.239 178.827 176.600 -0.021 0.000 1.049 75 K CA 0.676 56.828 56.287 -0.225 0.000 0.945 75 K CB -0.278 32.168 32.500 -0.091 0.000 0.724 75 K HN 0.083 nan 8.250 nan 0.000 0.440 76 R N 0.912 121.390 120.500 -0.036 0.000 2.249 76 R HA -0.070 4.268 4.340 -0.003 0.000 0.230 76 R C 0.524 176.829 176.300 0.008 0.000 1.121 76 R CA 1.561 57.659 56.100 -0.004 0.000 0.997 76 R CB -0.053 30.238 30.300 -0.015 0.000 0.867 76 R HN 0.268 nan 8.270 nan 0.000 0.465 77 S N -0.668 115.032 115.700 -0.000 0.000 2.588 77 S HA 0.050 4.518 4.470 -0.003 0.000 0.245 77 S C 0.064 174.705 174.600 0.068 0.000 1.021 77 S CA -0.210 58.000 58.200 0.016 0.000 1.006 77 S CB 0.068 63.262 63.200 -0.010 0.000 0.830 77 S HN 0.428 nan 8.310 nan 0.000 0.468 78 N N 1.782 120.564 118.700 0.137 0.000 2.707 78 N HA -0.287 4.451 4.740 -0.003 0.000 0.253 78 N C -0.931 174.810 175.510 0.385 0.000 0.998 78 N CA 0.872 54.082 53.050 0.267 0.000 0.751 78 N CB -2.377 36.183 38.487 0.122 0.000 0.920 78 N HN 0.618 nan 8.380 nan 0.000 0.539 79 Y N -3.379 116.914 120.300 -0.011 0.000 3.305 79 Y HA -0.289 4.258 4.550 -0.004 0.000 0.212 79 Y C 0.633 176.522 175.900 -0.018 0.000 1.248 79 Y CA 0.897 58.989 58.100 -0.014 0.000 1.359 79 Y CB -2.706 35.745 38.460 -0.015 0.000 1.407 79 Y HN 0.262 nan 8.280 nan 0.000 0.572 80 T N 3.293 117.902 114.554 0.092 0.000 2.814 80 T HA 0.364 4.712 4.350 -0.003 0.000 0.297 80 T C -1.158 173.556 174.700 0.022 0.000 0.956 80 T CA -0.932 61.197 62.100 0.047 0.000 1.123 80 T CB 1.085 69.968 68.868 0.024 0.000 0.902 80 T HN 0.166 nan 8.240 nan 0.000 0.528 81 P HA 0.390 nan 4.420 nan 0.000 0.276 81 P C -0.257 177.039 177.300 -0.008 0.000 1.244 81 P CA -0.715 62.382 63.100 -0.005 0.000 0.801 81 P CB 1.090 32.782 31.700 -0.013 0.000 1.006 82 I N 1.414 121.976 120.570 -0.012 0.000 2.581 82 I HA 0.081 4.249 4.170 -0.003 0.000 0.288 82 I C 0.295 176.420 176.117 0.013 0.000 1.047 82 I CA -0.328 60.970 61.300 -0.003 0.000 1.374 82 I CB 1.027 39.025 38.000 -0.004 0.000 1.423 82 I HN 0.402 nan 8.210 nan 0.000 0.549 83 T N 3.693 118.259 114.554 0.019 0.000 2.727 83 T HA 0.203 4.551 4.350 -0.003 0.000 0.295 83 T C 0.037 174.777 174.700 0.067 0.000 0.915 83 T CA -0.637 61.483 62.100 0.033 0.000 1.066 83 T CB -0.549 68.331 68.868 0.020 0.000 0.891 83 T HN 0.561 nan 8.240 nan 0.000 0.516 84 N N 2.435 121.198 118.700 0.105 0.000 2.429 84 N HA 0.202 4.940 4.740 -0.003 0.000 0.271 84 N C -0.568 175.022 175.510 0.133 0.000 1.272 84 N CA -0.401 52.766 53.050 0.195 0.000 0.921 84 N CB 0.553 39.197 38.487 0.262 0.000 1.128 84 N HN 0.415 nan 8.380 nan 0.000 0.481 85 V N 5.183 125.158 119.914 0.102 0.000 2.333 85 V HA 0.231 4.349 4.120 -0.003 0.000 0.274 85 V C -1.937 174.107 176.094 -0.083 0.000 1.028 85 V CA -1.871 60.437 62.300 0.014 0.000 0.851 85 V CB 1.078 32.902 31.823 0.003 0.000 1.000 85 V HN 0.527 nan 8.190 nan 0.000 0.456 86 P HA 0.138 nan 4.420 nan 0.000 0.267 86 P C -2.442 174.722 177.300 -0.228 0.000 1.200 86 P CA -0.715 62.251 63.100 -0.223 0.000 0.772 86 P CB 0.032 31.662 31.700 -0.117 0.000 0.855 87 P HA 0.175 nan 4.420 nan 0.000 0.279 87 P C -0.769 176.369 177.300 -0.270 0.000 1.252 87 P CA -0.205 62.684 63.100 -0.351 0.000 0.811 87 P CB 1.071 32.350 31.700 -0.702 0.000 1.035 88 E N 0.873 120.917 120.200 -0.261 0.000 2.261 88 E HA 0.255 4.603 4.350 -0.003 0.000 0.239 88 E C -0.274 176.152 176.600 -0.289 0.000 0.991 88 E CA -0.728 55.531 56.400 -0.235 0.000 0.847 88 E CB 0.781 30.357 29.700 -0.206 0.000 1.223 88 E HN 0.189 nan 8.360 nan 0.000 0.446 89 V N 2.034 121.789 119.914 -0.266 0.000 2.999 89 V HA 0.062 4.180 4.120 -0.003 0.000 0.307 89 V C 0.531 176.526 176.094 -0.166 0.000 1.084 89 V CA 0.497 62.643 62.300 -0.257 0.000 1.155 89 V CB 1.102 32.781 31.823 -0.240 0.000 0.975 89 V HN 0.585 nan 8.190 nan 0.000 0.490 90 T N 2.706 117.186 114.554 -0.123 0.000 3.705 90 T HA 0.291 4.639 4.350 -0.003 0.000 0.342 90 T C -0.832 173.891 174.700 0.038 0.000 1.043 90 T CA -0.424 61.668 62.100 -0.014 0.000 1.071 90 T CB 1.341 70.223 68.868 0.024 0.000 1.124 90 T HN 0.378 nan 8.240 nan 0.000 0.467 91 V N 5.359 125.317 119.914 0.073 0.000 2.383 91 V HA 0.771 4.889 4.120 -0.003 0.000 0.275 91 V C 0.147 176.335 176.094 0.157 0.000 1.036 91 V CA -0.529 61.833 62.300 0.104 0.000 0.889 91 V CB 0.897 32.802 31.823 0.137 0.000 0.985 91 V HN 0.807 nan 8.190 nan 0.000 0.459 92 L N 3.974 125.261 121.223 0.107 0.000 2.205 92 L HA 1.040 5.378 4.340 -0.003 0.000 0.242 92 L C -0.136 176.719 176.870 -0.024 0.000 1.115 92 L CA -0.329 54.578 54.840 0.112 0.000 0.987 92 L CB 2.614 44.772 42.059 0.165 0.000 1.568 92 L HN 0.624 nan 8.230 nan 0.000 0.450 93 T N -2.734 111.848 114.554 0.047 0.000 2.876 93 T HA 0.289 4.637 4.350 -0.003 0.000 0.289 93 T C 0.505 175.244 174.700 0.066 0.000 1.014 93 T CA -0.362 61.744 62.100 0.011 0.000 0.986 93 T CB 1.265 70.166 68.868 0.055 0.000 1.021 93 T HN 0.802 nan 8.240 nan 0.000 0.458 94 N N 1.429 120.158 118.700 0.048 0.000 2.132 94 N HA -0.155 4.583 4.740 -0.003 0.000 0.191 94 N C 0.484 176.010 175.510 0.027 0.000 1.015 94 N CA 1.691 54.760 53.050 0.031 0.000 0.864 94 N CB 0.053 38.529 38.487 -0.017 0.000 1.006 94 N HN 0.911 nan 8.380 nan 0.000 0.430 95 S N -1.271 114.448 115.700 0.031 0.000 2.636 95 S HA 0.440 4.908 4.470 -0.003 0.000 0.268 95 S C -3.091 171.543 174.600 0.056 0.000 1.159 95 S CA -1.262 56.958 58.200 0.034 0.000 0.815 95 S CB 1.786 64.986 63.200 0.001 0.000 1.130 95 S HN -0.005 nan 8.310 nan 0.000 0.471 96 P HA 0.166 nan 4.420 nan 0.000 0.266 96 P C -0.451 176.881 177.300 0.053 0.000 1.195 96 P CA -0.094 63.056 63.100 0.085 0.000 0.768 96 P CB 0.205 31.949 31.700 0.073 0.000 0.838 97 V N 3.177 123.144 119.914 0.088 0.000 2.555 97 V HA 0.165 4.283 4.120 -0.003 0.000 0.286 97 V C 0.697 176.723 176.094 -0.114 0.000 1.044 97 V CA 0.464 62.743 62.300 -0.035 0.000 1.026 97 V CB 0.153 31.958 31.823 -0.030 0.000 0.981 97 V HN 0.636 nan 8.190 nan 0.000 0.480 98 E N 3.218 123.307 120.200 -0.184 0.000 2.278 98 E HA 0.412 4.760 4.350 -0.003 0.000 0.272 98 E C 0.334 176.819 176.600 -0.191 0.000 0.890 98 E CA -0.612 55.712 56.400 -0.127 0.000 0.770 98 E CB 1.678 31.342 29.700 -0.061 0.000 1.212 98 E HN 0.468 nan 8.360 nan 0.000 0.415 99 L N 2.971 124.107 121.223 -0.145 0.000 2.189 99 L HA -0.191 4.147 4.340 -0.003 0.000 0.214 99 L C 2.265 179.084 176.870 -0.084 0.000 1.097 99 L CA 1.342 56.119 54.840 -0.105 0.000 0.764 99 L CB -0.190 41.890 42.059 0.035 0.000 0.900 99 L HN 0.610 nan 8.230 nan 0.000 0.436 100 R N -0.168 120.289 120.500 -0.071 0.000 2.048 100 R HA -0.016 4.322 4.340 -0.003 0.000 0.221 100 R C 0.915 177.154 176.300 -0.101 0.000 1.174 100 R CA 0.104 56.164 56.100 -0.066 0.000 0.971 100 R CB 0.046 30.321 30.300 -0.042 0.000 0.863 100 R HN 0.200 nan 8.270 nan 0.000 0.439 101 E N 2.783 122.918 120.200 -0.108 0.000 2.417 101 E HA 0.023 4.371 4.350 -0.003 0.000 0.261 101 E C -2.209 174.269 176.600 -0.203 0.000 1.000 101 E CA -1.763 54.559 56.400 -0.130 0.000 0.919 101 E CB 0.750 30.385 29.700 -0.108 0.000 0.955 101 E HN 0.036 nan 8.360 nan 0.000 0.455 102 P HA 0.061 nan 4.420 nan 0.000 0.272 102 P C -0.867 176.208 177.300 -0.374 0.000 1.223 102 P CA -0.147 62.758 63.100 -0.325 0.000 0.784 102 P CB 0.794 32.349 31.700 -0.242 0.000 0.923 103 N N 0.323 118.653 118.700 -0.616 0.000 2.701 103 N HA 0.446 5.184 4.740 -0.003 0.000 0.290 103 N C -1.639 173.697 175.510 -0.290 0.000 1.338 103 N CA -0.667 52.102 53.050 -0.469 0.000 0.799 103 N CB 2.046 40.258 38.487 -0.458 0.000 1.491 103 N HN 0.002 nan 8.380 nan 0.000 0.540 104 V N 2.147 122.042 119.914 -0.031 0.000 2.409 104 V HA 0.394 4.512 4.120 -0.003 0.000 0.290 104 V C 0.066 176.167 176.094 0.012 0.000 1.017 104 V CA -0.657 61.654 62.300 0.018 0.000 0.841 104 V CB 1.475 33.257 31.823 -0.068 0.000 1.003 104 V HN 0.487 nan 8.190 nan 0.000 0.426 105 L N 6.073 127.170 121.223 -0.210 0.000 2.360 105 L HA 0.442 4.780 4.340 -0.003 0.000 0.276 105 L C -0.411 176.464 176.870 0.008 0.000 1.121 105 L CA 0.135 54.696 54.840 -0.465 0.000 0.845 105 L CB 0.736 42.089 42.059 -1.177 0.000 1.143 105 L HN 0.510 nan 8.230 nan 0.000 0.452 106 I N 3.616 124.307 120.570 0.201 0.000 2.362 106 I HA 0.190 4.358 4.170 -0.003 0.000 0.289 106 I C -0.337 175.982 176.117 0.336 0.000 0.994 106 I CA -0.370 61.157 61.300 0.377 0.000 1.158 106 I CB 1.750 39.962 38.000 0.353 0.000 1.315 106 I HN 0.535 nan 8.210 nan 0.000 0.451 107 c N 8.035 126.809 118.600 0.290 0.000 2.225 107 c HA 0.460 5.028 4.570 -0.003 0.000 0.323 107 c C -0.331 173.763 174.090 0.006 0.000 1.164 107 c CA -0.562 55.746 56.329 -0.035 0.000 1.565 107 c CB -0.578 41.615 42.510 -0.527 0.000 2.124 107 c HN 0.608 nan 8.230 nan 0.000 0.461 108 F N 7.302 127.131 119.950 -0.201 0.000 2.410 108 F HA 0.717 5.242 4.527 -0.004 0.000 0.349 108 F C -0.425 175.175 175.800 -0.334 0.000 1.117 108 F CA -1.406 56.358 58.000 -0.393 0.000 1.104 108 F CB 0.696 39.457 39.000 -0.399 0.000 1.122 108 F HN 0.442 nan 8.300 nan 0.000 0.483 109 I N 5.699 126.007 120.570 -0.435 0.000 2.377 109 I HA 0.340 4.508 4.170 -0.003 0.000 0.293 109 I C -0.425 175.316 176.117 -0.626 0.000 0.987 109 I CA -0.190 60.797 61.300 -0.523 0.000 1.185 109 I CB 1.360 39.092 38.000 -0.447 0.000 1.341 109 I HN 0.442 nan 8.210 nan 0.000 0.455 110 D N 4.254 124.337 120.400 -0.529 0.000 2.581 110 D HA 0.420 5.058 4.640 -0.003 0.000 0.232 110 D C -1.052 175.234 176.300 -0.022 0.000 1.143 110 D CA -0.733 53.041 54.000 -0.376 0.000 0.881 110 D CB 1.536 41.898 40.800 -0.729 0.000 1.500 110 D HN 0.371 nan 8.370 nan 0.000 0.458 111 K N 1.064 121.456 120.400 -0.013 0.000 4.405 111 K HA -0.178 4.140 4.320 -0.003 0.000 0.287 111 K C -0.888 175.761 176.600 0.080 0.000 0.905 111 K CA 0.722 56.992 56.287 -0.027 0.000 0.867 111 K CB -1.674 30.784 32.500 -0.070 0.000 1.652 111 K HN 0.389 nan 8.250 nan 0.000 0.435 112 F N -2.117 117.764 119.950 -0.114 0.000 2.686 112 F HA 0.758 5.285 4.527 -0.001 0.000 0.311 112 F C -0.746 175.073 175.800 0.031 0.000 1.128 112 F CA -0.528 57.394 58.000 -0.131 0.000 0.946 112 F CB 1.657 40.486 39.000 -0.286 0.000 1.336 112 F HN 0.072 nan 8.300 nan 0.000 0.457 113 T N -0.586 114.055 114.554 0.145 0.000 2.977 113 T HA 0.563 4.911 4.350 -0.003 0.000 0.345 113 T C -3.443 171.490 174.700 0.388 0.000 1.562 113 T CA -1.406 60.803 62.100 0.182 0.000 1.090 113 T CB 2.097 71.002 68.868 0.061 0.000 1.383 113 T HN 0.644 nan 8.240 nan 0.000 0.484 114 P HA 0.342 nan 4.420 nan 0.000 0.276 114 P C -2.165 175.113 177.300 -0.037 0.000 1.261 114 P CA -1.484 61.660 63.100 0.074 0.000 0.800 114 P CB 0.170 31.897 31.700 0.045 0.000 1.066 115 P HA -0.125 nan 4.420 nan 0.000 0.217 115 P C 0.192 176.934 177.300 -0.929 0.000 1.148 115 P CA 1.020 63.364 63.100 -1.261 0.000 0.834 115 P CB -0.226 30.356 31.700 -1.863 0.000 0.783 116 V N 0.142 119.818 119.914 -0.395 0.000 2.625 116 V HA -0.063 4.055 4.120 -0.003 0.000 0.305 116 V C 0.608 176.588 176.094 -0.191 0.000 1.055 116 V CA 1.121 63.297 62.300 -0.207 0.000 1.209 116 V CB -0.121 31.649 31.823 -0.089 0.000 0.877 116 V HN -0.136 nan 8.190 nan 0.000 0.489 117 V N 4.154 124.069 119.914 0.002 0.000 3.159 117 V HA 0.582 4.700 4.120 -0.003 0.000 0.308 117 V C -0.398 175.618 176.094 -0.130 0.000 1.190 117 V CA -0.885 61.395 62.300 -0.034 0.000 1.037 117 V CB 2.657 34.615 31.823 0.225 0.000 1.060 117 V HN 0.852 nan 8.190 nan 0.000 0.437 118 N N 1.289 119.857 118.700 -0.220 0.000 2.710 118 N HA 0.353 5.091 4.740 -0.003 0.000 0.244 118 N C -1.054 174.310 175.510 -0.244 0.000 1.321 118 N CA 0.067 52.996 53.050 -0.202 0.000 0.758 118 N CB 1.594 39.950 38.487 -0.220 0.000 1.284 118 N HN 0.373 nan 8.380 nan 0.000 0.530 119 V N 0.983 120.703 119.914 -0.324 0.000 2.834 119 V HA 0.610 4.728 4.120 -0.003 0.000 0.301 119 V C 0.540 176.500 176.094 -0.224 0.000 1.066 119 V CA 0.107 62.142 62.300 -0.441 0.000 1.052 119 V CB 1.722 32.948 31.823 -0.995 0.000 1.021 119 V HN 0.452 nan 8.190 nan 0.000 0.480 120 T N 1.713 116.123 114.554 -0.241 0.000 2.982 120 T HA 0.383 4.731 4.350 -0.003 0.000 0.321 120 T C -1.488 173.161 174.700 -0.086 0.000 1.229 120 T CA -0.476 61.584 62.100 -0.068 0.000 1.044 120 T CB 1.155 70.009 68.868 -0.022 0.000 1.184 120 T HN 0.586 nan 8.240 nan 0.000 0.477 121 W N 2.279 123.610 121.300 0.051 0.000 2.429 121 W HA 0.692 5.351 4.660 -0.003 0.000 0.314 121 W C -1.051 175.514 176.519 0.077 0.000 1.062 121 W CA -0.788 56.597 57.345 0.067 0.000 1.211 121 W CB 1.082 30.590 29.460 0.079 0.000 1.305 121 W HN 0.275 nan 8.180 nan 0.000 0.476 122 L N 4.051 125.481 121.223 0.345 0.000 2.343 122 L HA 0.414 4.752 4.340 -0.003 0.000 0.278 122 L C 0.095 177.065 176.870 0.165 0.000 0.996 122 L CA -0.944 54.016 54.840 0.199 0.000 0.831 122 L CB 1.509 43.634 42.059 0.111 0.000 1.232 122 L HN 0.337 nan 8.230 nan 0.000 0.413 123 R N 3.666 124.220 120.500 0.091 0.000 2.196 123 R HA 0.261 4.599 4.340 -0.003 0.000 0.340 123 R C -0.201 176.023 176.300 -0.127 0.000 1.043 123 R CA -0.248 55.770 56.100 -0.136 0.000 0.883 123 R CB 0.181 30.451 30.300 -0.050 0.000 1.078 123 R HN 0.674 nan 8.270 nan 0.000 0.462 124 N N 3.505 122.097 118.700 -0.181 0.000 2.727 124 N HA -0.230 4.508 4.740 -0.003 0.000 0.249 124 N C 0.662 176.157 175.510 -0.026 0.000 1.048 124 N CA 1.528 54.526 53.050 -0.087 0.000 0.714 124 N CB -1.128 37.313 38.487 -0.077 0.000 0.959 124 N HN 1.068 nan 8.380 nan 0.000 0.544 125 G N -1.150 107.648 108.800 -0.004 0.000 2.420 125 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.221 125 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.221 125 G C -0.078 174.840 174.900 0.030 0.000 1.117 125 G CA 0.550 45.662 45.100 0.020 0.000 0.657 125 G HN 0.648 nan 8.290 nan 0.000 0.512 126 K N 2.356 122.772 120.400 0.027 0.000 2.205 126 K HA 0.516 4.834 4.320 -0.003 0.000 0.279 126 K C -2.776 173.864 176.600 0.067 0.000 1.027 126 K CA -2.186 54.126 56.287 0.041 0.000 0.932 126 K CB 1.967 34.487 32.500 0.033 0.000 1.032 126 K HN 0.297 nan 8.250 nan 0.000 0.466 127 P HA -0.023 nan 4.420 nan 0.000 0.268 127 P C -0.194 177.180 177.300 0.123 0.000 1.204 127 P CA -0.317 62.853 63.100 0.117 0.000 0.768 127 P CB 0.638 32.396 31.700 0.097 0.000 0.842 128 V N 0.435 120.449 119.914 0.168 0.000 2.284 128 V HA 0.280 4.398 4.120 -0.003 0.000 0.274 128 V C 0.914 177.082 176.094 0.124 0.000 1.023 128 V CA -0.319 62.062 62.300 0.135 0.000 0.808 128 V CB 0.324 32.234 31.823 0.144 0.000 1.035 128 V HN 0.430 nan 8.190 nan 0.000 0.445 129 T N 1.317 115.930 114.554 0.099 0.000 3.129 129 T HA -0.011 4.337 4.350 -0.003 0.000 0.251 129 T C 1.071 175.801 174.700 0.051 0.000 1.117 129 T CA 0.610 62.763 62.100 0.088 0.000 1.034 129 T CB -0.237 68.678 68.868 0.079 0.000 0.968 129 T HN 0.748 nan 8.240 nan 0.000 0.526 130 T N 2.857 117.435 114.554 0.041 0.000 3.826 130 T HA 0.399 4.747 4.350 -0.003 0.000 0.239 130 T C 1.431 176.126 174.700 -0.009 0.000 1.007 130 T CA 0.489 62.601 62.100 0.021 0.000 1.171 130 T CB -0.744 68.142 68.868 0.031 0.000 1.153 130 T HN 0.544 nan 8.240 nan 0.000 0.854 131 G N 1.007 109.800 108.800 -0.012 0.000 2.192 131 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.193 131 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.193 131 G C 0.262 175.140 174.900 -0.037 0.000 0.999 131 G CA -0.363 44.715 45.100 -0.036 0.000 0.659 131 G HN 1.038 nan 8.290 nan 0.000 0.503 132 V N 0.074 119.983 119.914 -0.007 0.000 2.788 132 V HA 0.648 4.766 4.120 -0.003 0.000 0.307 132 V C 0.314 176.445 176.094 0.061 0.000 1.069 132 V CA 0.631 62.956 62.300 0.041 0.000 1.173 132 V CB 1.150 33.054 31.823 0.135 0.000 0.925 132 V HN 0.841 nan 8.190 nan 0.000 0.492 133 S N 3.538 119.305 115.700 0.112 0.000 2.618 133 S HA 0.837 5.305 4.470 -0.003 0.000 0.277 133 S C -0.631 174.043 174.600 0.123 0.000 1.138 133 S CA -0.493 57.785 58.200 0.131 0.000 0.844 133 S CB 2.134 65.436 63.200 0.169 0.000 1.127 133 S HN 1.198 nan 8.310 nan 0.000 0.474 134 E N -0.823 119.415 120.200 0.062 0.000 2.442 134 E HA 0.654 5.002 4.350 -0.003 0.000 0.278 134 E C -1.287 175.310 176.600 -0.005 0.000 1.082 134 E CA -1.118 55.189 56.400 -0.155 0.000 0.861 134 E CB 0.936 30.234 29.700 -0.671 0.000 1.462 134 E HN 0.609 nan 8.360 nan 0.000 0.458 135 T N -1.933 112.597 114.554 -0.039 0.000 2.910 135 T HA 0.722 5.070 4.350 -0.003 0.000 0.287 135 T C 0.493 175.099 174.700 -0.157 0.000 1.050 135 T CA -0.235 61.868 62.100 0.005 0.000 1.011 135 T CB 1.146 70.094 68.868 0.134 0.000 1.195 135 T HN 0.920 nan 8.240 nan 0.000 0.540 136 V N -1.535 118.243 119.914 -0.226 0.000 3.610 136 V HA 0.682 4.800 4.120 -0.003 0.000 0.285 136 V C -0.193 175.706 176.094 -0.325 0.000 1.012 136 V CA -1.282 60.783 62.300 -0.393 0.000 0.975 136 V CB -0.369 31.213 31.823 -0.401 0.000 1.247 136 V HN 0.749 nan 8.190 nan 0.000 0.424 137 F N 1.645 121.650 119.950 0.092 0.000 2.467 137 F HA 0.568 5.094 4.527 -0.002 0.000 0.362 137 F C 0.349 176.274 175.800 0.208 0.000 1.090 137 F CA -0.262 57.808 58.000 0.117 0.000 1.202 137 F CB 0.038 38.947 39.000 -0.152 0.000 1.113 137 F HN 0.260 nan 8.300 nan 0.000 0.541 138 L N 5.480 126.957 121.223 0.422 0.000 2.334 138 L HA 0.554 4.892 4.340 -0.003 0.000 0.275 138 L C -2.229 174.884 176.870 0.404 0.000 1.036 138 L CA -2.243 52.815 54.840 0.365 0.000 0.807 138 L CB 1.492 43.747 42.059 0.326 0.000 1.231 138 L HN 0.335 nan 8.230 nan 0.000 0.438 139 P HA 0.396 nan 4.420 nan 0.000 0.278 139 P C -1.347 175.960 177.300 0.012 0.000 1.258 139 P CA -0.614 62.540 63.100 0.089 0.000 0.811 139 P CB 1.236 32.974 31.700 0.064 0.000 1.063 140 R N 0.005 120.442 120.500 -0.104 0.000 2.698 140 R HA 0.241 4.579 4.340 -0.003 0.000 0.275 140 R C 0.944 177.162 176.300 -0.136 0.000 1.001 140 R CA -0.630 55.415 56.100 -0.092 0.000 0.896 140 R CB 1.047 31.278 30.300 -0.115 0.000 1.218 140 R HN 0.252 nan 8.270 nan 0.000 0.462 141 E N 0.933 121.064 120.200 -0.115 0.000 2.147 141 E HA -0.248 4.100 4.350 -0.003 0.000 0.199 141 E C 0.228 176.675 176.600 -0.254 0.000 1.005 141 E CA 2.105 58.422 56.400 -0.139 0.000 0.810 141 E CB -0.129 29.505 29.700 -0.111 0.000 0.736 141 E HN 0.660 nan 8.360 nan 0.000 0.460 142 D N -0.475 119.738 120.400 -0.311 0.000 2.413 142 D HA -0.025 4.613 4.640 -0.003 0.000 0.237 142 D C -0.443 175.428 176.300 -0.715 0.000 1.171 142 D CA 0.052 53.732 54.000 -0.533 0.000 0.839 142 D CB -0.729 39.871 40.800 -0.333 0.000 0.950 142 D HN 0.301 nan 8.370 nan 0.000 0.499 143 H N -2.091 116.839 119.070 -0.234 0.000 2.529 143 H HA -0.233 4.319 4.556 -0.006 0.000 0.319 143 H C -0.739 174.245 175.328 -0.573 0.000 1.072 143 H CA 0.373 56.207 56.048 -0.357 0.000 1.126 143 H CB -2.500 27.108 29.762 -0.258 0.000 1.474 143 H HN 0.429 nan 8.280 nan 0.000 0.406 144 L N -1.223 119.710 121.223 -0.483 0.000 2.585 144 L HA 0.745 5.083 4.340 -0.003 0.000 0.260 144 L C 0.264 176.558 176.870 -0.961 0.000 1.085 144 L CA -1.287 53.184 54.840 -0.616 0.000 0.913 144 L CB 0.614 42.482 42.059 -0.318 0.000 1.638 144 L HN 0.111 nan 8.230 nan 0.000 0.531 145 F N -0.710 118.968 119.950 -0.453 0.000 2.577 145 F HA 0.578 5.104 4.527 -0.002 0.000 0.318 145 F C 0.007 175.628 175.800 -0.300 0.000 1.065 145 F CA -0.671 57.043 58.000 -0.477 0.000 0.929 145 F CB 1.726 40.268 39.000 -0.764 0.000 1.237 145 F HN 0.159 nan 8.300 nan 0.000 0.468 146 R N 0.895 121.551 120.500 0.260 0.000 2.875 146 R HA 0.826 5.164 4.340 -0.003 0.000 0.251 146 R C -1.268 175.327 176.300 0.491 0.000 1.123 146 R CA -1.344 54.986 56.100 0.382 0.000 1.064 146 R CB 2.246 32.847 30.300 0.502 0.000 1.205 146 R HN 0.629 nan 8.270 nan 0.000 0.503 147 K N 1.165 121.825 120.400 0.433 0.000 2.663 147 K HA 0.188 4.506 4.320 -0.003 0.000 0.267 147 K C -1.962 174.750 176.600 0.186 0.000 1.004 147 K CA -0.415 56.067 56.287 0.326 0.000 0.947 147 K CB 0.813 33.495 32.500 0.304 0.000 1.372 147 K HN 0.309 nan 8.250 nan 0.000 0.411 148 F N 2.493 122.521 119.950 0.131 0.000 2.492 148 F HA 0.508 5.032 4.527 -0.004 0.000 0.327 148 F C 0.197 175.872 175.800 -0.209 0.000 1.079 148 F CA -0.430 57.516 58.000 -0.090 0.000 0.967 148 F CB 1.712 40.482 39.000 -0.384 0.000 1.169 148 F HN 0.324 nan 8.300 nan 0.000 0.472 149 H N 2.034 120.938 119.070 -0.278 0.000 2.924 149 H HA 0.287 4.841 4.556 -0.004 0.000 0.333 149 H C -1.427 173.977 175.328 0.126 0.000 0.979 149 H CA -0.657 55.320 56.048 -0.119 0.000 1.326 149 H CB 1.663 31.375 29.762 -0.084 0.000 1.600 149 H HN 0.521 nan 8.280 nan 0.000 0.520 150 Y N 2.081 122.631 120.300 0.416 0.000 2.453 150 Y HA 0.387 4.935 4.550 -0.003 0.000 0.326 150 Y C -0.186 175.646 175.900 -0.112 0.000 1.186 150 Y CA -1.106 57.126 58.100 0.219 0.000 1.200 150 Y CB 1.480 39.970 38.460 0.050 0.000 1.247 150 Y HN 0.396 nan 8.280 nan 0.000 0.482 151 L N 4.038 125.051 121.223 -0.350 0.000 2.595 151 L HA 0.529 4.867 4.340 -0.003 0.000 0.259 151 L C -3.118 173.489 176.870 -0.438 0.000 1.033 151 L CA -1.922 52.460 54.840 -0.764 0.000 0.901 151 L CB 1.417 42.334 42.059 -1.904 0.000 1.151 151 L HN 0.278 nan 8.230 nan 0.000 0.453 152 P HA 0.316 nan 4.420 nan 0.000 0.267 152 P C -1.343 175.917 177.300 -0.068 0.000 1.209 152 P CA 0.357 63.385 63.100 -0.119 0.000 0.763 152 P CB 0.264 31.890 31.700 -0.123 0.000 0.816 153 F N 2.577 122.328 119.950 -0.330 0.000 2.626 153 F HA 0.669 5.194 4.527 -0.003 0.000 0.311 153 F C -1.996 173.696 175.800 -0.179 0.000 1.088 153 F CA -2.073 55.757 58.000 -0.285 0.000 0.949 153 F CB 0.702 39.392 39.000 -0.517 0.000 1.322 153 F HN 0.010 nan 8.300 nan 0.000 0.461 154 L N 4.085 125.132 121.223 -0.293 0.000 2.262 154 L HA 0.636 4.974 4.340 -0.003 0.000 0.288 154 L C -2.546 174.175 176.870 -0.249 0.000 1.035 154 L CA -2.286 52.359 54.840 -0.325 0.000 0.820 154 L CB 0.623 42.616 42.059 -0.110 0.000 1.204 154 L HN 0.414 nan 8.230 nan 0.000 0.424 155 P HA 0.017 nan 4.420 nan 0.000 0.257 155 P C -0.633 176.694 177.300 0.045 0.000 1.162 155 P CA 0.566 63.558 63.100 -0.179 0.000 0.762 155 P CB 0.595 32.079 31.700 -0.361 0.000 0.753 156 S N 2.092 117.957 115.700 0.275 0.000 2.921 156 S HA 0.644 5.112 4.470 -0.003 0.000 0.315 156 S C 0.497 175.344 174.600 0.411 0.000 1.087 156 S CA -0.306 58.064 58.200 0.284 0.000 0.877 156 S CB 1.031 64.401 63.200 0.283 0.000 1.340 156 S HN 0.320 nan 8.310 nan 0.000 0.622 157 T N 0.954 115.687 114.554 0.300 0.000 3.186 157 T HA 0.342 4.690 4.350 -0.003 0.000 0.292 157 T C -0.010 174.774 174.700 0.141 0.000 0.915 157 T CA -0.119 62.131 62.100 0.249 0.000 0.902 157 T CB 0.227 69.204 68.868 0.183 0.000 1.192 157 T HN 0.465 nan 8.240 nan 0.000 0.563 158 E N 0.876 121.157 120.200 0.135 0.000 2.572 158 E HA 0.184 4.532 4.350 -0.003 0.000 0.220 158 E C -0.387 176.241 176.600 0.048 0.000 0.945 158 E CA -0.008 56.437 56.400 0.076 0.000 1.070 158 E CB 0.573 30.308 29.700 0.059 0.000 1.090 158 E HN 0.279 nan 8.360 nan 0.000 0.506 159 D N 0.769 121.212 120.400 0.072 0.000 2.175 159 D HA 0.274 4.912 4.640 -0.003 0.000 0.248 159 D C -0.312 175.917 176.300 -0.119 0.000 1.047 159 D CA -0.410 53.541 54.000 -0.081 0.000 0.883 159 D CB 2.243 42.975 40.800 -0.114 0.000 1.180 159 D HN -0.096 nan 8.370 nan 0.000 0.438 160 V N -0.147 119.599 119.914 -0.281 0.000 2.483 160 V HA 0.540 4.658 4.120 -0.003 0.000 0.297 160 V C -1.326 174.572 176.094 -0.327 0.000 1.027 160 V CA -0.829 61.347 62.300 -0.207 0.000 0.855 160 V CB 0.690 32.457 31.823 -0.093 0.000 0.995 160 V HN 0.312 nan 8.190 nan 0.000 0.424 161 Y N 2.316 122.635 120.300 0.032 0.000 2.420 161 Y HA 0.802 5.350 4.550 -0.003 0.000 0.334 161 Y C 0.109 176.049 175.900 0.066 0.000 1.094 161 Y CA -0.668 57.495 58.100 0.104 0.000 1.126 161 Y CB 1.866 40.409 38.460 0.139 0.000 1.217 161 Y HN 0.709 nan 8.280 nan 0.000 0.462 162 D N 0.752 121.313 120.400 0.269 0.000 2.934 162 D HA 0.189 4.827 4.640 -0.003 0.000 0.230 162 D C -1.485 174.852 176.300 0.062 0.000 1.204 162 D CA -0.413 53.673 54.000 0.144 0.000 0.873 162 D CB 2.403 43.260 40.800 0.095 0.000 1.645 162 D HN 0.533 nan 8.370 nan 0.000 0.502 163 c N 2.632 121.147 118.600 -0.141 0.000 2.223 163 c HA 0.371 4.939 4.570 -0.003 0.000 0.324 163 c C 0.496 174.404 174.090 -0.303 0.000 1.196 163 c CA -0.608 55.441 56.329 -0.467 0.000 1.628 163 c CB -0.828 41.201 42.510 -0.802 0.000 2.229 163 c HN 0.483 nan 8.230 nan 0.000 0.486 164 R N 5.372 125.726 120.500 -0.244 0.000 2.205 164 R HA 0.550 4.888 4.340 -0.003 0.000 0.342 164 R C -1.081 175.074 176.300 -0.240 0.000 1.058 164 R CA -0.186 55.806 56.100 -0.181 0.000 0.904 164 R CB 0.526 30.764 30.300 -0.103 0.000 1.089 164 R HN 0.677 nan 8.270 nan 0.000 0.471 165 V N 4.509 124.272 119.914 -0.252 0.000 2.483 165 V HA 0.322 4.440 4.120 -0.003 0.000 0.295 165 V C -0.173 175.787 176.094 -0.224 0.000 1.035 165 V CA -0.595 61.531 62.300 -0.289 0.000 0.896 165 V CB 1.759 33.373 31.823 -0.349 0.000 0.986 165 V HN 0.798 nan 8.190 nan 0.000 0.447 166 E N 3.093 123.155 120.200 -0.230 0.000 2.256 166 E HA 0.592 4.940 4.350 -0.003 0.000 0.267 166 E C -1.202 175.263 176.600 -0.226 0.000 0.892 166 E CA -0.713 55.565 56.400 -0.203 0.000 0.775 166 E CB 2.405 31.976 29.700 -0.215 0.000 1.207 166 E HN 0.690 nan 8.360 nan 0.000 0.420 167 H N 1.616 120.505 119.070 -0.302 0.000 3.038 167 H HA 0.049 4.602 4.556 -0.004 0.000 0.362 167 H C -0.284 174.944 175.328 -0.167 0.000 1.167 167 H CA -0.717 55.138 56.048 -0.322 0.000 1.197 167 H CB 0.764 30.381 29.762 -0.241 0.000 1.840 167 H HN 0.738 nan 8.280 nan 0.000 0.540 168 W N 2.715 123.856 121.300 -0.265 0.000 2.304 168 W HA -0.128 4.529 4.660 -0.004 0.000 0.315 168 W C 1.642 178.188 176.519 0.045 0.000 1.233 168 W CA 0.847 58.130 57.345 -0.102 0.000 1.261 168 W CB -0.086 29.284 29.460 -0.149 0.000 1.150 168 W HN 0.645 nan 8.180 nan 0.000 0.494 169 G N 0.615 109.690 108.800 0.458 0.000 3.161 169 G HA2 0.430 4.388 3.960 -0.003 0.000 0.293 169 G HA3 0.430 4.388 3.960 -0.003 0.000 0.293 169 G C -1.428 173.589 174.900 0.194 0.000 0.893 169 G CA -0.221 45.057 45.100 0.297 0.000 1.756 169 G HN 0.029 nan 8.290 nan 0.000 0.549 170 L N 1.633 122.931 121.223 0.124 0.000 3.138 170 L HA 0.190 4.528 4.340 -0.003 0.000 0.248 170 L C 0.547 177.436 176.870 0.032 0.000 0.954 170 L CA -0.580 54.288 54.840 0.047 0.000 1.147 170 L CB 0.716 42.789 42.059 0.024 0.000 1.648 170 L HN 0.495 nan 8.230 nan 0.000 0.567 171 D N 1.721 122.134 120.400 0.021 0.000 2.321 171 D HA -0.235 4.402 4.640 -0.003 0.000 0.194 171 D C -0.199 176.105 176.300 0.006 0.000 1.013 171 D CA 1.996 56.005 54.000 0.015 0.000 0.863 171 D CB -0.036 40.767 40.800 0.005 0.000 1.011 171 D HN 0.577 nan 8.370 nan 0.000 0.457 172 E N -0.485 119.710 120.200 -0.009 0.000 2.221 172 E HA 0.513 4.861 4.350 -0.003 0.000 0.268 172 E C -2.605 173.974 176.600 -0.035 0.000 0.933 172 E CA -2.450 53.940 56.400 -0.017 0.000 0.809 172 E CB 0.945 30.635 29.700 -0.016 0.000 1.190 172 E HN -0.020 nan 8.360 nan 0.000 0.406 173 P HA 0.015 nan 4.420 nan 0.000 0.263 173 P C -0.916 176.342 177.300 -0.071 0.000 1.276 173 P CA -0.248 62.811 63.100 -0.069 0.000 0.986 173 P CB -0.172 31.490 31.700 -0.063 0.000 1.105 174 L N 3.986 125.156 121.223 -0.087 0.000 2.477 174 L HA 0.233 4.571 4.340 -0.003 0.000 0.272 174 L C -0.842 175.972 176.870 -0.095 0.000 1.157 174 L CA 0.339 55.128 54.840 -0.084 0.000 0.889 174 L CB -0.339 41.662 42.059 -0.097 0.000 1.158 174 L HN 0.038 nan 8.230 nan 0.000 0.473 175 L N 4.728 125.916 121.223 -0.059 0.000 2.343 175 L HA 0.598 4.936 4.340 -0.003 0.000 0.275 175 L C 0.182 177.039 176.870 -0.022 0.000 1.056 175 L CA -0.189 54.623 54.840 -0.045 0.000 0.804 175 L CB 1.180 43.239 42.059 -0.000 0.000 1.203 175 L HN 0.567 nan 8.230 nan 0.000 0.440 176 K N 1.480 121.870 120.400 -0.017 0.000 2.687 176 K HA 0.234 4.552 4.320 -0.003 0.000 0.197 176 K C -0.601 176.079 176.600 0.134 0.000 1.049 176 K CA -0.460 55.847 56.287 0.033 0.000 1.030 176 K CB -0.093 32.387 32.500 -0.033 0.000 1.261 176 K HN 0.454 nan 8.250 nan 0.000 0.565 177 H N 1.063 120.185 119.070 0.086 0.000 3.073 177 H HA -0.033 4.521 4.556 -0.004 0.000 0.340 177 H C -0.911 174.570 175.328 0.256 0.000 1.054 177 H CA 1.330 57.466 56.048 0.148 0.000 1.372 177 H CB 0.404 30.212 29.762 0.076 0.000 1.314 177 H HN 0.632 nan 8.280 nan 0.000 0.603 178 W N 3.780 124.913 121.300 -0.277 0.000 3.363 178 W HA 0.336 4.994 4.660 -0.004 0.000 0.306 178 W C -1.734 174.700 176.519 -0.141 0.000 1.253 178 W CA -0.473 56.858 57.345 -0.023 0.000 1.195 178 W CB 0.993 30.486 29.460 0.055 0.000 1.366 178 W HN 0.787 nan 8.180 nan 0.000 0.551 179 E N 4.542 124.172 120.200 -0.951 0.000 2.431 179 E HA 0.289 4.637 4.350 -0.003 0.000 0.287 179 E C -1.710 174.318 176.600 -0.954 0.000 1.032 179 E CA -0.952 55.037 56.400 -0.686 0.000 0.839 179 E CB 1.356 30.977 29.700 -0.132 0.000 1.218 179 E HN 0.236 nan 8.360 nan 0.000 0.424 180 F N 0.000 119.557 119.950 -0.654 0.000 2.286 180 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 180 F CA 0.000 57.823 58.000 -0.295 0.000 1.383 180 F CB 0.000 39.050 39.000 0.083 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574