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 1n8j_1_L DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVSPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFTHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCPAKWK EGEATLAPSL DLVGKI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.627 174.600 0.045 0.000 1.055 1 S CA 0.000 58.225 58.200 0.041 0.000 1.107 1 S CB 0.000 63.229 63.200 0.048 0.000 0.593 2 L N 1.588 122.862 121.223 0.086 0.000 2.592 2 L HA 0.428 4.768 4.340 -0.000 0.000 0.227 2 L C 0.726 177.654 176.870 0.096 0.000 1.127 2 L CA -0.041 54.842 54.840 0.071 0.000 0.884 2 L CB 0.019 42.135 42.059 0.095 0.000 1.065 2 L HN 0.610 nan 8.230 nan 0.000 0.457 3 I N 1.359 121.993 120.570 0.108 0.000 2.752 3 I HA -0.153 4.017 4.170 -0.000 0.000 0.289 3 I C 1.346 177.504 176.117 0.069 0.000 1.197 3 I CA 0.760 62.123 61.300 0.105 0.000 1.432 3 I CB -0.265 37.785 38.000 0.084 0.000 1.359 3 I HN 0.341 nan 8.210 nan 0.000 0.571 4 N N 3.096 121.840 118.700 0.073 0.000 2.776 4 N HA -0.197 4.543 4.740 -0.000 0.000 0.250 4 N C -0.546 174.975 175.510 0.018 0.000 1.112 4 N CA 0.790 53.866 53.050 0.045 0.000 0.733 4 N CB -0.671 37.838 38.487 0.037 0.000 1.097 4 N HN 0.893 nan 8.380 nan 0.000 0.558 5 T N -2.165 112.394 114.554 0.009 0.000 2.932 5 T HA 0.478 4.828 4.350 -0.000 0.000 0.289 5 T C -0.205 174.464 174.700 -0.051 0.000 1.039 5 T CA -0.880 61.202 62.100 -0.030 0.000 1.024 5 T CB 2.614 71.450 68.868 -0.054 0.000 1.090 5 T HN 0.294 nan 8.240 nan 0.000 0.496 6 K N 2.039 122.395 120.400 -0.073 0.000 2.205 6 K HA 0.450 4.770 4.320 -0.000 0.000 0.279 6 K C 0.580 177.089 176.600 -0.152 0.000 1.027 6 K CA -1.034 55.203 56.287 -0.084 0.000 0.932 6 K CB 0.306 32.765 32.500 -0.068 0.000 1.032 6 K HN 0.725 nan 8.250 nan 0.000 0.466 7 I N 0.953 121.426 120.570 -0.162 0.000 2.754 7 I HA 0.084 4.254 4.170 -0.000 0.000 0.285 7 I C -0.310 175.677 176.117 -0.215 0.000 1.166 7 I CA -0.282 60.834 61.300 -0.307 0.000 1.417 7 I CB 0.534 38.391 38.000 -0.239 0.000 1.382 7 I HN 0.429 nan 8.210 nan 0.000 0.588 8 K N 5.460 125.689 120.400 -0.285 0.000 2.118 8 K HA 0.419 4.739 4.320 -0.000 0.000 0.264 8 K C -2.273 174.325 176.600 -0.002 0.000 1.000 8 K CA -1.551 54.649 56.287 -0.145 0.000 0.929 8 K CB 0.275 32.669 32.500 -0.177 0.000 1.021 8 K HN 0.528 nan 8.250 nan 0.000 0.463 9 P HA 0.015 nan 4.420 nan 0.000 0.269 9 P C -0.896 176.463 177.300 0.097 0.000 1.209 9 P CA 0.199 63.290 63.100 -0.014 0.000 0.776 9 P CB 0.183 31.846 31.700 -0.062 0.000 0.876 10 F N -1.550 118.375 119.950 -0.043 0.000 2.693 10 F HA 0.703 5.230 4.527 -0.000 0.000 0.309 10 F C -1.417 174.375 175.800 -0.013 0.000 1.129 10 F CA -1.262 56.724 58.000 -0.024 0.000 0.948 10 F CB 1.983 40.979 39.000 -0.006 0.000 1.315 10 F HN 0.177 nan 8.300 nan 0.000 0.447 11 K N 2.432 122.926 120.400 0.156 0.000 2.637 11 K HA 0.551 4.871 4.320 -0.000 0.000 0.248 11 K C -2.026 174.664 176.600 0.150 0.000 0.971 11 K CA -0.550 55.765 56.287 0.047 0.000 0.858 11 K CB 1.330 33.818 32.500 -0.020 0.000 1.170 11 K HN 0.917 nan 8.250 nan 0.000 0.443 12 N N 1.385 120.197 118.700 0.186 0.000 2.357 12 N HA 0.276 5.016 4.740 -0.000 0.000 0.284 12 N C -1.565 173.958 175.510 0.021 0.000 1.236 12 N CA -0.854 52.267 53.050 0.117 0.000 0.774 12 N CB 1.684 40.279 38.487 0.179 0.000 1.534 12 N HN 0.324 nan 8.380 nan 0.000 0.478 13 Q N 0.655 120.384 119.800 -0.119 0.000 2.235 13 Q HA 0.771 5.111 4.340 -0.000 0.000 0.250 13 Q C -0.807 175.099 176.000 -0.158 0.000 0.909 13 Q CA -0.475 55.143 55.803 -0.309 0.000 0.910 13 Q CB 1.791 29.982 28.738 -0.912 0.000 1.223 13 Q HN 0.706 nan 8.270 nan 0.000 0.432 14 A N 1.743 124.548 122.820 -0.026 0.000 2.527 14 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 14 A C -1.767 176.033 177.584 0.360 0.000 1.117 14 A CA -0.643 51.511 52.037 0.196 0.000 0.723 14 A CB 1.369 20.493 19.000 0.206 0.000 1.313 14 A HN 0.565 nan 8.150 nan 0.000 0.411 15 F N 0.887 121.011 119.950 0.289 0.000 2.444 15 F HA 0.700 5.227 4.527 0.000 0.000 0.342 15 F C -0.110 175.738 175.800 0.080 0.000 1.121 15 F CA -0.395 57.786 58.000 0.302 0.000 0.997 15 F CB 1.311 40.519 39.000 0.347 0.000 1.130 15 F HN 0.494 nan 8.300 nan 0.000 0.454 16 K N 5.722 125.686 120.400 -0.727 0.000 2.668 16 K HA 0.257 4.577 4.320 -0.000 0.000 0.246 16 K C -0.812 175.301 176.600 -0.812 0.000 0.976 16 K CA -0.524 55.365 56.287 -0.662 0.000 0.902 16 K CB 0.528 32.874 32.500 -0.257 0.000 1.172 16 K HN 0.788 nan 8.250 nan 0.000 0.452 17 N N 2.978 121.128 118.700 -0.917 0.000 2.667 17 N HA -0.202 4.538 4.740 -0.000 0.000 0.263 17 N C 0.402 175.606 175.510 -0.510 0.000 1.038 17 N CA 1.606 54.305 53.050 -0.584 0.000 0.749 17 N CB -1.037 37.275 38.487 -0.292 0.000 0.892 17 N HN 1.133 nan 8.380 nan 0.000 0.546 18 G N -0.457 107.954 108.800 -0.647 0.000 2.148 18 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.254 18 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.254 18 G C -0.199 174.584 174.900 -0.195 0.000 0.981 18 G CA 0.944 45.952 45.100 -0.153 0.000 0.670 18 G HN 0.892 nan 8.290 nan 0.000 0.528 19 E N -1.000 118.959 120.200 -0.400 0.000 2.392 19 E HA 0.663 5.013 4.350 -0.000 0.000 0.279 19 E C -1.227 175.302 176.600 -0.119 0.000 0.964 19 E CA -1.412 54.833 56.400 -0.259 0.000 0.777 19 E CB 1.074 30.684 29.700 -0.151 0.000 1.249 19 E HN -0.001 nan 8.360 nan 0.000 0.449 20 F N 2.026 122.050 119.950 0.122 0.000 2.411 20 F HA 0.485 5.012 4.527 -0.000 0.000 0.350 20 F C 0.541 176.360 175.800 0.032 0.000 1.114 20 F CA -0.988 57.087 58.000 0.125 0.000 1.135 20 F CB 0.635 39.745 39.000 0.184 0.000 1.120 20 F HN 0.459 nan 8.300 nan 0.000 0.495 21 I N -1.093 119.599 120.570 0.203 0.000 3.322 21 I HA 0.699 4.869 4.170 -0.000 0.000 0.313 21 I C -1.124 175.024 176.117 0.051 0.000 1.129 21 I CA -1.143 60.216 61.300 0.099 0.000 0.963 21 I CB 2.429 40.471 38.000 0.070 0.000 1.273 21 I HN 0.484 nan 8.210 nan 0.000 0.473 22 E N 1.540 121.762 120.200 0.036 0.000 2.199 22 E HA 0.653 5.003 4.350 -0.000 0.000 0.269 22 E C -1.836 174.790 176.600 0.043 0.000 0.899 22 E CA -0.759 55.649 56.400 0.014 0.000 0.772 22 E CB 2.333 32.028 29.700 -0.008 0.000 1.155 22 E HN 0.550 nan 8.360 nan 0.000 0.408 23 V N 3.230 123.187 119.914 0.072 0.000 2.628 23 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 23 V C 0.033 176.095 176.094 -0.054 0.000 1.045 23 V CA -0.464 61.891 62.300 0.092 0.000 0.905 23 V CB 1.708 33.667 31.823 0.228 0.000 0.997 23 V HN 0.928 nan 8.190 nan 0.000 0.436 24 T N -0.805 113.549 114.554 -0.333 0.000 2.841 24 T HA 0.361 4.711 4.350 -0.000 0.000 0.296 24 T C 0.797 174.865 174.700 -1.054 0.000 1.166 24 T CA -0.147 61.422 62.100 -0.885 0.000 1.007 24 T CB 1.934 70.535 68.868 -0.446 0.000 1.253 24 T HN 0.705 nan 8.240 nan 0.000 0.511 25 E N 0.901 120.356 120.200 -1.242 0.000 2.219 25 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 25 E C 1.262 177.748 176.600 -0.189 0.000 0.998 25 E CA 1.314 57.428 56.400 -0.478 0.000 0.818 25 E CB -0.338 29.221 29.700 -0.235 0.000 0.741 25 E HN 0.561 nan 8.360 nan 0.000 0.477 26 K N 1.197 121.467 120.400 -0.215 0.000 2.103 26 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 26 K C 1.711 178.290 176.600 -0.034 0.000 1.048 26 K CA 1.578 57.805 56.287 -0.100 0.000 0.930 26 K CB -0.236 32.204 32.500 -0.099 0.000 0.716 26 K HN 0.245 nan 8.250 nan 0.000 0.444 27 D N -0.744 119.639 120.400 -0.028 0.000 2.310 27 D HA -0.089 4.551 4.640 -0.000 0.000 0.212 27 D C 1.421 177.809 176.300 0.147 0.000 0.965 27 D CA 1.514 55.556 54.000 0.070 0.000 0.879 27 D CB 0.097 40.964 40.800 0.112 0.000 0.921 27 D HN 0.432 nan 8.370 nan 0.000 0.510 28 T N -2.036 112.601 114.554 0.138 0.000 3.057 28 T HA 0.024 4.374 4.350 -0.000 0.000 0.254 28 T C 0.791 175.568 174.700 0.128 0.000 1.094 28 T CA -0.196 62.032 62.100 0.212 0.000 1.088 28 T CB 0.095 69.151 68.868 0.313 0.000 0.934 28 T HN -0.059 nan 8.240 nan 0.000 0.497 29 E N 1.226 121.468 120.200 0.068 0.000 2.480 29 E HA 0.383 4.733 4.350 -0.000 0.000 0.258 29 E C 1.167 177.782 176.600 0.025 0.000 0.984 29 E CA 0.682 57.099 56.400 0.028 0.000 0.930 29 E CB 0.052 29.755 29.700 0.005 0.000 0.936 29 E HN 0.570 nan 8.360 nan 0.000 0.466 30 G N 3.408 112.206 108.800 -0.004 0.000 2.159 30 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.256 30 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.256 30 G C 0.152 175.062 174.900 0.016 0.000 0.977 30 G CA 0.000 45.098 45.100 -0.003 0.000 0.652 30 G HN 0.444 nan 8.290 nan 0.000 0.531 31 R N -1.709 118.804 120.500 0.022 0.000 2.867 31 R HA 0.536 4.876 4.340 -0.000 0.000 0.268 31 R C -1.002 175.323 176.300 0.041 0.000 1.014 31 R CA -0.917 55.234 56.100 0.086 0.000 0.946 31 R CB 1.029 31.416 30.300 0.145 0.000 1.208 31 R HN 0.098 nan 8.270 nan 0.000 0.477 32 W N 0.632 121.995 121.300 0.105 0.000 2.316 32 W HA 0.310 4.970 4.660 -0.000 0.000 0.311 32 W C -0.026 176.577 176.519 0.141 0.000 1.217 32 W CA 0.303 57.721 57.345 0.123 0.000 1.199 32 W CB 1.456 30.971 29.460 0.092 0.000 1.202 32 W HN 0.303 nan 8.180 nan 0.000 0.528 33 S N 1.512 117.437 115.700 0.374 0.000 2.542 33 S HA 0.695 5.165 4.470 -0.000 0.000 0.293 33 S C -1.181 173.610 174.600 0.319 0.000 1.089 33 S CA -0.878 57.515 58.200 0.323 0.000 0.961 33 S CB 1.918 65.368 63.200 0.417 0.000 1.062 33 S HN 0.133 nan 8.310 nan 0.000 0.483 34 V N 2.812 122.815 119.914 0.148 0.000 2.407 34 V HA 0.458 4.578 4.120 -0.000 0.000 0.291 34 V C -1.475 174.645 176.094 0.042 0.000 1.018 34 V CA -0.492 61.914 62.300 0.176 0.000 0.842 34 V CB 0.830 32.712 31.823 0.098 0.000 0.996 34 V HN 0.826 nan 8.190 nan 0.000 0.426 35 F N 5.231 125.310 119.950 0.216 0.000 2.361 35 F HA 0.470 4.997 4.527 -0.000 0.000 0.364 35 F C -0.179 175.677 175.800 0.095 0.000 1.120 35 F CA -0.423 57.596 58.000 0.031 0.000 1.102 35 F CB 1.111 39.957 39.000 -0.256 0.000 1.183 35 F HN 0.423 nan 8.300 nan 0.000 0.476 36 F N 5.423 125.346 119.950 -0.044 0.000 2.293 36 F HA 0.469 4.996 4.527 -0.000 0.000 0.370 36 F C -0.945 174.874 175.800 0.032 0.000 1.090 36 F CA -1.018 57.002 58.000 0.033 0.000 1.133 36 F CB 0.034 39.002 39.000 -0.053 0.000 1.360 36 F HN 0.167 nan 8.300 nan 0.000 0.489 37 F N 5.479 125.389 119.950 -0.067 0.000 2.384 37 F HA 0.416 4.943 4.527 -0.000 0.000 0.338 37 F C -0.330 175.492 175.800 0.038 0.000 1.103 37 F CA -0.434 57.568 58.000 0.003 0.000 1.157 37 F CB 0.758 39.743 39.000 -0.026 0.000 1.167 37 F HN 0.410 nan 8.300 nan 0.000 0.529 38 Y N 1.031 121.448 120.300 0.195 0.000 2.588 38 Y HA 0.547 5.097 4.550 -0.000 0.000 0.343 38 Y C -2.720 173.278 175.900 0.164 0.000 1.065 38 Y CA -2.832 55.362 58.100 0.157 0.000 1.038 38 Y CB 0.905 39.495 38.460 0.218 0.000 1.297 38 Y HN 0.214 nan 8.280 nan 0.000 0.467 39 P HA 0.090 nan 4.420 nan 0.000 0.214 39 P C -0.416 176.897 177.300 0.021 0.000 1.162 39 P CA 2.278 65.425 63.100 0.078 0.000 0.879 39 P CB 0.263 32.034 31.700 0.118 0.000 0.786 40 A N -1.737 121.169 122.820 0.144 0.000 2.605 40 A HA 0.446 4.766 4.320 -0.000 0.000 0.294 40 A C -1.492 176.106 177.584 0.024 0.000 1.062 40 A CA -0.645 51.426 52.037 0.056 0.000 0.682 40 A CB 0.371 19.372 19.000 0.002 0.000 1.278 40 A HN -0.174 nan 8.150 nan 0.000 0.410 41 D N -0.198 120.075 120.400 -0.212 0.000 2.360 41 D HA 0.528 5.168 4.640 -0.000 0.000 0.242 41 D C 0.366 175.995 176.300 -1.119 0.000 1.184 41 D CA 0.505 53.805 54.000 -1.168 0.000 0.930 41 D CB -0.172 40.039 40.800 -0.981 0.000 1.161 41 D HN 0.571 nan 8.370 nan 0.000 0.447 42 F N -2.347 116.513 119.950 -1.816 0.000 3.084 42 F HA -0.291 4.236 4.527 0.000 0.000 0.286 42 F C 1.190 176.658 175.800 -0.554 0.000 0.855 42 F CA 0.632 58.137 58.000 -0.825 0.000 1.091 42 F CB -2.266 36.410 39.000 -0.539 0.000 1.177 42 F HN 0.320 nan 8.300 nan 0.000 0.542 43 T N -3.508 110.789 114.554 -0.429 0.000 2.849 43 T HA 0.688 5.038 4.350 -0.000 0.000 0.272 43 T C 0.821 175.062 174.700 -0.764 0.000 1.046 43 T CA 0.103 61.752 62.100 -0.751 0.000 0.983 43 T CB 0.608 69.271 68.868 -0.342 0.000 1.721 43 T HN -0.068 nan 8.240 nan 0.000 0.594 44 F N -0.983 119.065 119.950 0.164 0.000 2.482 44 F HA 0.334 4.861 4.527 -0.000 0.000 0.278 44 F C 2.636 178.521 175.800 0.142 0.000 0.969 44 F CA -0.256 57.833 58.000 0.148 0.000 1.223 44 F CB -0.999 38.065 39.000 0.108 0.000 1.140 44 F HN 0.224 nan 8.300 nan 0.000 0.672 45 V N -0.257 119.844 119.914 0.312 0.000 2.358 45 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 45 V C 2.336 178.542 176.094 0.187 0.000 1.047 45 V CA 2.128 64.559 62.300 0.219 0.000 1.035 45 V CB -0.812 31.131 31.823 0.200 0.000 0.658 45 V HN 0.317 nan 8.190 nan 0.000 0.452 46 S N 0.488 116.311 115.700 0.204 0.000 2.365 46 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 46 S C 0.115 174.777 174.600 0.102 0.000 1.039 46 S CA 2.186 60.499 58.200 0.188 0.000 1.033 46 S CB -1.394 61.959 63.200 0.254 0.000 0.887 46 S HN 0.597 nan 8.310 nan 0.000 0.447 47 P HA -0.134 nan 4.420 nan 0.000 0.215 47 P C 1.817 179.073 177.300 -0.074 0.000 1.153 47 P CA 1.929 64.993 63.100 -0.060 0.000 0.853 47 P CB -0.654 31.061 31.700 0.024 0.000 0.788 48 T N -1.818 112.747 114.554 0.019 0.000 2.759 48 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 48 T C 1.806 176.514 174.700 0.013 0.000 1.042 48 T CA 1.340 63.450 62.100 0.016 0.000 1.140 48 T CB -1.002 67.901 68.868 0.059 0.000 0.864 48 T HN 0.226 nan 8.240 nan 0.000 0.455 49 E N 0.963 121.198 120.200 0.057 0.000 2.106 49 E HA 0.046 4.396 4.350 -0.000 0.000 0.192 49 E C 2.267 178.821 176.600 -0.077 0.000 0.984 49 E CA 1.012 57.468 56.400 0.093 0.000 0.806 49 E CB -0.293 29.595 29.700 0.313 0.000 0.750 49 E HN 0.497 nan 8.360 nan 0.000 0.458 50 L N 0.224 121.377 121.223 -0.117 0.000 2.156 50 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 50 L C 2.528 179.301 176.870 -0.163 0.000 1.095 50 L CA 1.027 55.742 54.840 -0.208 0.000 0.770 50 L CB -0.469 41.422 42.059 -0.281 0.000 0.914 50 L HN 0.204 nan 8.230 nan 0.000 0.439 51 G N -0.423 108.282 108.800 -0.157 0.000 2.402 51 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 51 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 51 G C 1.232 176.097 174.900 -0.059 0.000 1.162 51 G CA 0.864 45.888 45.100 -0.127 0.000 0.777 51 G HN 0.318 nan 8.290 nan 0.000 0.539 52 D N 0.339 120.716 120.400 -0.039 0.000 2.104 52 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 52 D C 2.626 178.967 176.300 0.068 0.000 0.994 52 D CA 1.021 55.040 54.000 0.032 0.000 0.830 52 D CB -0.361 40.451 40.800 0.021 0.000 0.959 52 D HN 0.141 nan 8.370 nan 0.000 0.452 53 V N 0.755 120.607 119.914 -0.104 0.000 2.343 53 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 53 V C 2.611 178.738 176.094 0.055 0.000 1.051 53 V CA 1.827 64.029 62.300 -0.163 0.000 1.036 53 V CB -0.915 30.565 31.823 -0.572 0.000 0.654 53 V HN 0.342 nan 8.190 nan 0.000 0.451 54 A N -0.137 122.749 122.820 0.109 0.000 1.933 54 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 54 A C 1.940 179.590 177.584 0.109 0.000 1.175 54 A CA 2.006 54.128 52.037 0.142 0.000 0.628 54 A CB -0.639 18.347 19.000 -0.024 0.000 0.814 54 A HN 0.552 nan 8.150 nan 0.000 0.444 55 D N -0.681 119.748 120.400 0.049 0.000 2.221 55 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 55 D C 1.137 177.373 176.300 -0.107 0.000 0.982 55 D CA 1.119 55.092 54.000 -0.045 0.000 0.857 55 D CB -0.370 40.370 40.800 -0.099 0.000 0.934 55 D HN 0.676 nan 8.370 nan 0.000 0.475 56 H N -1.428 117.653 119.070 0.019 0.000 2.520 56 H HA 0.015 4.571 4.556 -0.000 0.000 0.284 56 H C 1.013 176.370 175.328 0.049 0.000 1.037 56 H CA -0.218 55.836 56.048 0.010 0.000 1.168 56 H CB 0.375 30.127 29.762 -0.017 0.000 1.497 56 H HN 0.135 nan 8.280 nan 0.000 0.547 57 Y N 2.332 122.661 120.300 0.049 0.000 2.242 57 Y HA -0.157 4.393 4.550 0.000 0.000 0.291 57 Y C 2.267 178.169 175.900 0.004 0.000 1.137 57 Y CA 1.149 59.265 58.100 0.027 0.000 1.181 57 Y CB 0.197 38.706 38.460 0.081 0.000 0.989 57 Y HN 0.064 nan 8.280 nan 0.000 0.527 58 E N 0.386 120.529 120.200 -0.095 0.000 2.038 58 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 58 E C 2.171 178.679 176.600 -0.154 0.000 1.000 58 E CA 1.581 57.882 56.400 -0.165 0.000 0.803 58 E CB -0.334 29.318 29.700 -0.081 0.000 0.750 58 E HN 0.655 nan 8.360 nan 0.000 0.448 59 E N 0.466 120.620 120.200 -0.077 0.000 2.085 59 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 59 E C 2.368 178.926 176.600 -0.070 0.000 0.994 59 E CA 0.850 57.221 56.400 -0.048 0.000 0.801 59 E CB -0.051 29.659 29.700 0.017 0.000 0.743 59 E HN 0.159 nan 8.360 nan 0.000 0.453 60 L N 0.519 121.693 121.223 -0.083 0.000 2.056 60 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 60 L C 2.803 179.577 176.870 -0.161 0.000 1.078 60 L CA 0.896 55.680 54.840 -0.093 0.000 0.749 60 L CB -0.379 41.657 42.059 -0.038 0.000 0.901 60 L HN 0.147 nan 8.230 nan 0.000 0.433 61 Q N 0.460 120.072 119.800 -0.313 0.000 2.124 61 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 61 Q C 2.058 177.966 176.000 -0.152 0.000 0.977 61 Q CA 1.424 57.052 55.803 -0.293 0.000 0.850 61 Q CB -0.178 28.294 28.738 -0.445 0.000 0.901 61 Q HN 0.476 nan 8.270 nan 0.000 0.429 62 K N 0.145 120.467 120.400 -0.131 0.000 2.555 62 K HA 0.036 4.356 4.320 -0.000 0.000 0.193 62 K C 1.509 178.074 176.600 -0.059 0.000 1.032 62 K CA 0.269 56.508 56.287 -0.080 0.000 1.004 62 K CB 0.215 32.673 32.500 -0.070 0.000 0.804 62 K HN 0.122 nan 8.250 nan 0.000 0.496 63 L N -0.764 120.419 121.223 -0.067 0.000 2.693 63 L HA 0.199 4.539 4.340 -0.000 0.000 0.235 63 L C 0.753 177.596 176.870 -0.043 0.000 1.127 63 L CA -0.082 54.717 54.840 -0.068 0.000 0.914 63 L CB 0.647 42.648 42.059 -0.096 0.000 1.193 63 L HN 0.300 nan 8.230 nan 0.000 0.502 64 G N 1.018 109.812 108.800 -0.009 0.000 2.182 64 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.248 64 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.248 64 G C -0.105 174.873 174.900 0.131 0.000 1.042 64 G CA 0.096 45.234 45.100 0.064 0.000 0.775 64 G HN 0.112 nan 8.290 nan 0.000 0.501 65 V N 0.929 120.882 119.914 0.064 0.000 2.384 65 V HA 0.483 4.603 4.120 -0.000 0.000 0.287 65 V C -0.164 175.958 176.094 0.046 0.000 1.020 65 V CA -1.098 61.270 62.300 0.113 0.000 0.850 65 V CB 1.745 33.612 31.823 0.073 0.000 0.987 65 V HN 0.268 nan 8.190 nan 0.000 0.436 66 D N 2.881 123.310 120.400 0.049 0.000 2.277 66 D HA 0.614 5.254 4.640 -0.000 0.000 0.250 66 D C -0.583 175.571 176.300 -0.243 0.000 1.032 66 D CA -0.163 53.782 54.000 -0.093 0.000 0.947 66 D CB 2.583 43.283 40.800 -0.165 0.000 1.159 66 D HN 0.261 nan 8.370 nan 0.000 0.460 67 V N 1.675 121.332 119.914 -0.428 0.000 2.656 67 V HA 0.333 4.453 4.120 -0.000 0.000 0.307 67 V C -1.288 174.325 176.094 -0.801 0.000 1.051 67 V CA -0.732 61.233 62.300 -0.559 0.000 0.893 67 V CB 1.449 32.882 31.823 -0.650 0.000 0.999 67 V HN 0.412 nan 8.190 nan 0.000 0.426 68 Y N 2.165 122.232 120.300 -0.388 0.000 2.327 68 Y HA 0.510 5.060 4.550 -0.000 0.000 0.325 68 Y C 0.570 176.333 175.900 -0.228 0.000 0.999 68 Y CA -0.664 57.252 58.100 -0.308 0.000 1.195 68 Y CB 2.033 40.173 38.460 -0.533 0.000 1.132 68 Y HN 0.658 nan 8.280 nan 0.000 0.455 69 S N 1.811 117.564 115.700 0.089 0.000 2.586 69 S HA 0.847 5.317 4.470 -0.000 0.000 0.274 69 S C -0.626 174.039 174.600 0.108 0.000 1.281 69 S CA -0.577 57.747 58.200 0.207 0.000 1.035 69 S CB 1.586 65.029 63.200 0.405 0.000 0.962 69 S HN 0.342 nan 8.310 nan 0.000 0.512 70 V N 1.841 121.735 119.914 -0.034 0.000 2.808 70 V HA 0.818 4.938 4.120 -0.000 0.000 0.308 70 V C -0.276 175.610 176.094 -0.347 0.000 1.099 70 V CA -0.477 61.672 62.300 -0.252 0.000 0.920 70 V CB 1.613 32.968 31.823 -0.781 0.000 1.014 70 V HN 1.255 nan 8.190 nan 0.000 0.425 71 S N 0.849 116.406 115.700 -0.238 0.000 2.607 71 S HA 0.456 4.926 4.470 -0.000 0.000 0.273 71 S C 0.483 175.058 174.600 -0.042 0.000 1.148 71 S CA 0.098 58.102 58.200 -0.328 0.000 0.833 71 S CB 1.892 64.641 63.200 -0.751 0.000 1.130 71 S HN 1.069 nan 8.310 nan 0.000 0.470 72 T N -1.261 113.274 114.554 -0.032 0.000 3.215 72 T HA 0.150 4.500 4.350 -0.000 0.000 0.254 72 T C 0.127 174.819 174.700 -0.014 0.000 1.149 72 T CA 0.138 62.241 62.100 0.004 0.000 1.042 72 T CB -0.765 68.109 68.868 0.010 0.000 0.966 72 T HN 0.589 nan 8.240 nan 0.000 0.534 73 D N 2.839 123.218 120.400 -0.034 0.000 2.384 73 D HA 0.220 4.860 4.640 -0.000 0.000 0.244 73 D C 0.921 177.107 176.300 -0.190 0.000 1.251 73 D CA 0.154 54.100 54.000 -0.089 0.000 0.961 73 D CB 1.070 41.814 40.800 -0.095 0.000 1.116 73 D HN 0.454 nan 8.370 nan 0.000 0.484 74 T N -2.170 112.258 114.554 -0.211 0.000 2.824 74 T HA 0.082 4.432 4.350 -0.000 0.000 0.277 74 T C 1.466 175.876 174.700 -0.483 0.000 0.975 74 T CA -0.489 61.472 62.100 -0.231 0.000 0.966 74 T CB 0.712 69.499 68.868 -0.134 0.000 1.054 74 T HN 0.442 nan 8.240 nan 0.000 0.533 75 H N -0.199 118.540 119.070 -0.552 0.000 2.495 75 H HA 0.040 4.596 4.556 -0.000 0.000 0.287 75 H C 1.617 176.727 175.328 -0.363 0.000 1.033 75 H CA 0.784 56.570 56.048 -0.438 0.000 1.307 75 H CB -0.879 28.581 29.762 -0.503 0.000 1.401 75 H HN 0.664 nan 8.280 nan 0.000 0.555 76 F N 1.921 121.474 119.950 -0.661 0.000 2.186 76 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 76 F C 2.632 178.373 175.800 -0.098 0.000 1.090 76 F CA 1.399 59.204 58.000 -0.326 0.000 1.307 76 F CB -0.322 38.472 39.000 -0.343 0.000 1.019 76 F HN 0.107 nan 8.300 nan 0.000 0.489 77 T N -1.691 112.886 114.554 0.038 0.000 2.821 77 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 77 T C 1.507 176.301 174.700 0.156 0.000 1.046 77 T CA 1.527 63.697 62.100 0.117 0.000 1.139 77 T CB -0.568 68.333 68.868 0.055 0.000 0.871 77 T HN 0.422 nan 8.240 nan 0.000 0.454 78 H N 0.688 119.823 119.070 0.109 0.000 2.353 78 H HA -0.016 4.540 4.556 -0.000 0.000 0.300 78 H C 2.527 177.802 175.328 -0.089 0.000 1.090 78 H CA 1.274 57.408 56.048 0.143 0.000 1.327 78 H CB 0.067 29.969 29.762 0.234 0.000 1.383 78 H HN 0.234 nan 8.280 nan 0.000 0.508 79 K N 1.094 121.362 120.400 -0.220 0.000 2.032 79 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 79 K C 2.418 178.899 176.600 -0.198 0.000 1.048 79 K CA 1.182 57.006 56.287 -0.771 0.000 0.927 79 K CB -0.141 32.107 32.500 -0.420 0.000 0.712 79 K HN 0.239 nan 8.250 nan 0.000 0.441 80 A N 0.550 123.415 122.820 0.074 0.000 1.902 80 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 80 A C 1.914 179.703 177.584 0.341 0.000 1.181 80 A CA 1.373 53.545 52.037 0.225 0.000 0.623 80 A CB -1.061 18.137 19.000 0.330 0.000 0.818 80 A HN 0.707 nan 8.150 nan 0.000 0.443 81 W N 0.261 121.571 121.300 0.017 0.000 2.358 81 W HA -0.174 4.486 4.660 0.000 0.000 0.303 81 W C 2.097 178.569 176.519 -0.079 0.000 1.208 81 W CA 1.580 58.786 57.345 -0.232 0.000 1.274 81 W CB -1.027 28.051 29.460 -0.636 0.000 1.138 81 W HN 0.648 nan 8.180 nan 0.000 0.515 82 H N -0.940 118.121 119.070 -0.014 0.000 2.457 82 H HA -0.105 4.451 4.556 -0.000 0.000 0.297 82 H C 2.151 177.451 175.328 -0.045 0.000 1.092 82 H CA 2.342 58.330 56.048 -0.101 0.000 1.309 82 H CB -0.024 29.722 29.762 -0.028 0.000 1.382 82 H HN -0.079 nan 8.280 nan 0.000 0.535 83 S N -1.426 114.343 115.700 0.115 0.000 2.501 83 S HA -0.048 4.422 4.470 -0.000 0.000 0.220 83 S C 1.857 176.501 174.600 0.073 0.000 0.997 83 S CA 0.673 58.928 58.200 0.092 0.000 0.919 83 S CB 0.229 63.492 63.200 0.106 0.000 0.778 83 S HN 0.629 nan 8.310 nan 0.000 0.523 84 S N -0.273 115.497 115.700 0.117 0.000 2.526 84 S HA 0.263 4.733 4.470 -0.000 0.000 0.220 84 S C 0.546 175.201 174.600 0.091 0.000 1.017 84 S CA -0.432 57.852 58.200 0.141 0.000 0.930 84 S CB 0.297 63.659 63.200 0.270 0.000 0.856 84 S HN 0.172 nan 8.310 nan 0.000 0.497 85 S N 0.883 116.572 115.700 -0.018 0.000 2.449 85 S HA 0.392 4.862 4.470 -0.000 0.000 0.310 85 S C 0.585 175.062 174.600 -0.204 0.000 1.096 85 S CA -0.564 57.567 58.200 -0.115 0.000 1.095 85 S CB 1.389 64.400 63.200 -0.313 0.000 1.007 85 S HN 0.361 nan 8.310 nan 0.000 0.474 86 E N 2.148 122.264 120.200 -0.140 0.000 2.150 86 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 86 E C 1.885 178.358 176.600 -0.213 0.000 0.985 86 E CA 1.570 57.879 56.400 -0.151 0.000 0.814 86 E CB -0.073 29.573 29.700 -0.090 0.000 0.752 86 E HN 0.873 nan 8.360 nan 0.000 0.466 87 T N -0.174 114.239 114.554 -0.234 0.000 2.942 87 T HA -0.039 4.311 4.350 -0.000 0.000 0.265 87 T C 1.842 176.300 174.700 -0.404 0.000 1.062 87 T CA 0.410 62.351 62.100 -0.266 0.000 1.139 87 T CB 0.014 68.755 68.868 -0.212 0.000 0.883 87 T HN -0.044 nan 8.240 nan 0.000 0.468 88 I N 2.137 122.364 120.570 -0.573 0.000 2.439 88 I HA 0.158 4.328 4.170 -0.000 0.000 0.251 88 I C 3.066 178.748 176.117 -0.725 0.000 1.139 88 I CA 0.813 61.675 61.300 -0.730 0.000 1.438 88 I CB -1.812 35.533 38.000 -1.093 0.000 1.085 88 I HN 0.395 nan 8.210 nan 0.000 0.427 89 A N 2.027 124.424 122.820 -0.706 0.000 2.024 89 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 89 A C 2.177 179.439 177.584 -0.536 0.000 1.164 89 A CA 1.655 53.179 52.037 -0.855 0.000 0.643 89 A CB -0.642 18.097 19.000 -0.434 0.000 0.806 89 A HN 0.623 nan 8.150 nan 0.000 0.451 90 K N -0.409 119.774 120.400 -0.362 0.000 2.525 90 K HA 0.190 4.510 4.320 -0.000 0.000 0.192 90 K C 0.087 176.551 176.600 -0.227 0.000 1.029 90 K CA 0.013 56.166 56.287 -0.223 0.000 1.029 90 K CB -0.302 32.096 32.500 -0.169 0.000 0.814 90 K HN 0.428 nan 8.250 nan 0.000 0.503 91 I N 2.509 122.887 120.570 -0.320 0.000 2.598 91 I HA -0.029 4.141 4.170 -0.000 0.000 0.284 91 I C 0.804 176.695 176.117 -0.376 0.000 1.140 91 I CA 0.253 61.248 61.300 -0.509 0.000 1.420 91 I CB 0.824 38.422 38.000 -0.669 0.000 1.387 91 I HN 0.191 nan 8.210 nan 0.000 0.553 92 K N 5.257 125.331 120.400 -0.543 0.000 2.402 92 K HA 0.118 4.438 4.320 -0.000 0.000 0.204 92 K C -0.396 175.904 176.600 -0.499 0.000 1.056 92 K CA -0.188 55.888 56.287 -0.351 0.000 1.069 92 K CB 0.524 32.990 32.500 -0.057 0.000 0.888 92 K HN 0.539 nan 8.250 nan 0.000 0.546 93 Y N -0.613 119.254 120.300 -0.722 0.000 2.408 93 Y HA 0.646 5.196 4.550 -0.000 0.000 0.324 93 Y C 0.152 175.838 175.900 -0.357 0.000 1.302 93 Y CA -2.082 55.602 58.100 -0.693 0.000 1.384 93 Y CB 0.245 38.143 38.460 -0.937 0.000 1.367 93 Y HN -0.206 nan 8.280 nan 0.000 0.525 94 A N 2.279 125.091 122.820 -0.012 0.000 2.409 94 A HA 0.459 4.779 4.320 -0.000 0.000 0.262 94 A C -0.453 177.231 177.584 0.167 0.000 1.113 94 A CA -0.598 51.470 52.037 0.052 0.000 0.790 94 A CB -0.510 18.579 19.000 0.148 0.000 1.046 94 A HN 0.797 nan 8.150 nan 0.000 0.496 95 M N 4.098 123.786 119.600 0.147 0.000 2.103 95 M HA 0.307 4.787 4.480 -0.000 0.000 0.350 95 M C -0.728 175.724 176.300 0.253 0.000 1.100 95 M CA 0.203 55.576 55.300 0.122 0.000 1.042 95 M CB 0.444 33.051 32.600 0.011 0.000 1.368 95 M HN 0.532 nan 8.290 nan 0.000 0.404 96 I N 2.034 122.744 120.570 0.233 0.000 2.529 96 I HA 0.252 4.422 4.170 -0.000 0.000 0.284 96 I C 0.996 177.359 176.117 0.411 0.000 1.082 96 I CA -0.148 61.313 61.300 0.268 0.000 1.406 96 I CB 0.920 39.010 38.000 0.149 0.000 1.405 96 I HN 0.656 nan 8.210 nan 0.000 0.548 97 G N 3.200 112.176 108.800 0.294 0.000 2.332 97 G HA2 0.326 4.286 3.960 -0.000 0.000 0.310 97 G HA3 0.326 4.286 3.960 -0.000 0.000 0.310 97 G C -0.697 174.256 174.900 0.089 0.000 1.123 97 G CA -0.138 45.053 45.100 0.152 0.000 0.873 97 G HN 0.687 nan 8.290 nan 0.000 0.460 98 D N 2.132 122.574 120.400 0.070 0.000 2.861 98 D HA 0.273 4.913 4.640 -0.000 0.000 0.357 98 D C -0.951 175.376 176.300 0.045 0.000 1.250 98 D CA -1.503 52.535 54.000 0.064 0.000 0.802 98 D CB 1.175 42.029 40.800 0.090 0.000 1.141 98 D HN 0.172 nan 8.370 nan 0.000 0.489 99 P HA -0.185 nan 4.420 nan 0.000 0.218 99 P C 1.326 178.643 177.300 0.028 0.000 1.148 99 P CA 1.315 64.429 63.100 0.024 0.000 0.822 99 P CB -0.073 31.643 31.700 0.025 0.000 0.784 100 T N -5.015 109.559 114.554 0.033 0.000 3.055 100 T HA 0.211 4.561 4.350 -0.000 0.000 0.265 100 T C 1.701 176.418 174.700 0.029 0.000 1.111 100 T CA 0.919 63.037 62.100 0.029 0.000 1.118 100 T CB -1.171 67.716 68.868 0.031 0.000 0.909 100 T HN 0.266 nan 8.240 nan 0.000 0.501 101 G N 0.796 109.619 108.800 0.039 0.000 2.184 101 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.264 101 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.264 101 G C 1.189 176.113 174.900 0.040 0.000 0.975 101 G CA 0.436 45.561 45.100 0.041 0.000 0.642 101 G HN 1.087 nan 8.290 nan 0.000 0.536 102 A N -0.043 122.803 122.820 0.043 0.000 1.877 102 A HA 0.211 4.531 4.320 -0.000 0.000 0.216 102 A C 2.389 180.001 177.584 0.047 0.000 1.186 102 A CA 1.901 53.960 52.037 0.037 0.000 0.620 102 A CB -0.349 18.676 19.000 0.043 0.000 0.822 102 A HN 0.941 nan 8.150 nan 0.000 0.443 103 L N -0.515 120.756 121.223 0.080 0.000 2.017 103 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 103 L C 2.664 179.649 176.870 0.193 0.000 1.073 103 L CA 2.238 57.135 54.840 0.095 0.000 0.745 103 L CB -0.662 41.421 42.059 0.041 0.000 0.894 103 L HN 0.417 nan 8.230 nan 0.000 0.432 104 T N -0.537 114.127 114.554 0.183 0.000 2.746 104 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 104 T C 1.890 176.543 174.700 -0.080 0.000 1.039 104 T CA 1.276 63.398 62.100 0.036 0.000 1.142 104 T CB -0.164 68.741 68.868 0.062 0.000 0.866 104 T HN 0.372 nan 8.240 nan 0.000 0.444 105 R N 0.962 121.442 120.500 -0.033 0.000 2.148 105 R HA 0.049 4.389 4.340 -0.000 0.000 0.223 105 R C 2.282 178.523 176.300 -0.098 0.000 1.088 105 R CA 0.805 56.869 56.100 -0.061 0.000 0.985 105 R CB -0.261 30.016 30.300 -0.039 0.000 0.880 105 R HN 0.312 nan 8.270 nan 0.000 0.451 106 N N 0.632 119.271 118.700 -0.102 0.000 2.149 106 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 106 N C 0.960 176.217 175.510 -0.421 0.000 1.019 106 N CA 1.312 54.220 53.050 -0.237 0.000 0.857 106 N CB -0.185 38.143 38.487 -0.265 0.000 0.997 106 N HN 0.147 nan 8.380 nan 0.000 0.426 107 F N 0.582 120.293 119.950 -0.398 0.000 2.692 107 F HA 0.073 4.600 4.527 -0.000 0.000 0.303 107 F C 0.477 176.060 175.800 -0.363 0.000 1.114 107 F CA -0.396 57.247 58.000 -0.594 0.000 1.361 107 F CB -0.288 38.094 39.000 -1.030 0.000 1.063 107 F HN -0.077 nan 8.300 nan 0.000 0.550 108 D N 1.527 121.853 120.400 -0.122 0.000 2.692 108 D HA -0.333 4.307 4.640 -0.000 0.000 0.233 108 D C 0.420 176.692 176.300 -0.047 0.000 1.172 108 D CA 0.765 54.724 54.000 -0.068 0.000 0.636 108 D CB -1.303 39.474 40.800 -0.039 0.000 1.028 108 D HN 0.493 nan 8.370 nan 0.000 0.419 109 N N -0.339 118.285 118.700 -0.127 0.000 2.351 109 N HA 0.100 4.840 4.740 -0.000 0.000 0.254 109 N C -0.300 175.120 175.510 -0.150 0.000 1.241 109 N CA -0.584 52.364 53.050 -0.169 0.000 0.883 109 N CB 0.109 38.338 38.487 -0.429 0.000 1.202 109 N HN 0.187 nan 8.380 nan 0.000 0.512 110 M N 1.595 121.141 119.600 -0.089 0.000 2.209 110 M HA 0.306 4.786 4.480 -0.000 0.000 0.355 110 M C -0.629 175.654 176.300 -0.028 0.000 1.171 110 M CA -0.254 55.014 55.300 -0.052 0.000 1.069 110 M CB 0.735 33.312 32.600 -0.037 0.000 1.622 110 M HN -0.093 nan 8.290 nan 0.000 0.459 111 R N 4.045 124.536 120.500 -0.015 0.000 2.419 111 R HA 0.154 4.494 4.340 -0.000 0.000 0.305 111 R C 0.523 176.821 176.300 -0.002 0.000 1.242 111 R CA -0.491 55.606 56.100 -0.004 0.000 1.105 111 R CB 0.152 30.456 30.300 0.006 0.000 1.116 111 R HN 0.684 nan 8.270 nan 0.000 0.523 112 E N 2.079 122.277 120.200 -0.004 0.000 2.097 112 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 112 E C 1.145 177.746 176.600 0.002 0.000 1.000 112 E CA 1.614 58.013 56.400 -0.003 0.000 0.804 112 E CB 0.049 29.746 29.700 -0.005 0.000 0.740 112 E HN 0.655 nan 8.360 nan 0.000 0.454 113 D N 0.017 120.420 120.400 0.004 0.000 2.378 113 D HA -0.127 4.513 4.640 -0.000 0.000 0.227 113 D C 1.051 177.357 176.300 0.010 0.000 1.012 113 D CA 0.635 54.639 54.000 0.006 0.000 0.905 113 D CB -0.136 40.668 40.800 0.007 0.000 0.895 113 D HN 0.292 nan 8.370 nan 0.000 0.532 114 E N -0.943 119.263 120.200 0.011 0.000 2.508 114 E HA 0.246 4.596 4.350 -0.000 0.000 0.217 114 E C 1.105 177.712 176.600 0.013 0.000 0.896 114 E CA 0.287 56.696 56.400 0.015 0.000 1.118 114 E CB 0.801 30.513 29.700 0.021 0.000 1.133 114 E HN 0.279 nan 8.360 nan 0.000 0.526 115 G N 1.952 110.757 108.800 0.009 0.000 2.179 115 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 115 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 115 G C 0.011 174.916 174.900 0.009 0.000 1.010 115 G CA 0.591 45.696 45.100 0.008 0.000 0.736 115 G HN 0.137 nan 8.290 nan 0.000 0.513 116 L N -0.580 120.650 121.223 0.011 0.000 2.341 116 L HA 0.834 5.174 4.340 -0.000 0.000 0.267 116 L C 0.714 177.592 176.870 0.012 0.000 1.009 116 L CA -0.884 53.964 54.840 0.012 0.000 0.819 116 L CB 2.004 44.075 42.059 0.020 0.000 1.323 116 L HN 0.226 nan 8.230 nan 0.000 0.425 117 A N 0.900 123.733 122.820 0.021 0.000 2.371 117 A HA 0.327 4.647 4.320 -0.000 0.000 0.257 117 A C -0.352 177.250 177.584 0.030 0.000 1.089 117 A CA -0.483 51.568 52.037 0.024 0.000 0.794 117 A CB 0.143 19.227 19.000 0.140 0.000 1.029 117 A HN 0.728 nan 8.150 nan 0.000 0.488 118 D N 0.470 120.866 120.400 -0.006 0.000 2.377 118 D HA 0.131 4.771 4.640 -0.000 0.000 0.245 118 D C -0.001 176.318 176.300 0.033 0.000 1.196 118 D CA 0.119 54.124 54.000 0.009 0.000 0.962 118 D CB 0.496 41.284 40.800 -0.019 0.000 1.127 118 D HN 0.431 nan 8.370 nan 0.000 0.471 119 R N 0.406 120.920 120.500 0.024 0.000 2.441 119 R HA 0.390 4.730 4.340 -0.000 0.000 0.300 119 R C -0.439 175.810 176.300 -0.085 0.000 1.284 119 R CA -0.123 55.974 56.100 -0.005 0.000 1.069 119 R CB 0.199 30.503 30.300 0.006 0.000 1.087 119 R HN 0.275 nan 8.270 nan 0.000 0.519 120 A N 1.982 124.752 122.820 -0.082 0.000 2.386 120 A HA 0.604 4.924 4.320 -0.000 0.000 0.311 120 A C -0.529 176.945 177.584 -0.183 0.000 1.068 120 A CA -0.598 51.341 52.037 -0.163 0.000 0.743 120 A CB 1.981 20.913 19.000 -0.112 0.000 1.258 120 A HN 0.397 nan 8.150 nan 0.000 0.429 121 T N 1.672 116.027 114.554 -0.332 0.000 2.824 121 T HA 0.639 4.989 4.350 -0.000 0.000 0.282 121 T C -1.288 173.266 174.700 -0.243 0.000 0.993 121 T CA 0.095 62.097 62.100 -0.163 0.000 0.967 121 T CB 0.329 69.145 68.868 -0.087 0.000 0.960 121 T HN 0.346 nan 8.240 nan 0.000 0.441 122 F N 1.630 121.696 119.950 0.194 0.000 2.493 122 F HA 0.560 5.087 4.527 -0.000 0.000 0.329 122 F C -0.099 175.894 175.800 0.322 0.000 1.126 122 F CA -1.053 57.101 58.000 0.256 0.000 0.937 122 F CB 1.639 40.816 39.000 0.294 0.000 1.146 122 F HN 0.181 nan 8.300 nan 0.000 0.442 123 V N 4.787 124.969 119.914 0.447 0.000 2.350 123 V HA 0.476 4.596 4.120 -0.000 0.000 0.276 123 V C -0.468 175.897 176.094 0.451 0.000 1.028 123 V CA -0.652 61.905 62.300 0.430 0.000 0.860 123 V CB 1.450 33.488 31.823 0.359 0.000 0.990 123 V HN 0.507 nan 8.190 nan 0.000 0.453 124 V N 4.948 125.132 119.914 0.449 0.000 2.448 124 V HA 0.403 4.523 4.120 -0.000 0.000 0.295 124 V C -0.165 175.936 176.094 0.012 0.000 1.025 124 V CA -0.908 61.567 62.300 0.291 0.000 0.859 124 V CB 1.967 34.029 31.823 0.397 0.000 0.988 124 V HN 1.012 nan 8.190 nan 0.000 0.431 125 D N 5.430 125.630 120.400 -0.332 0.000 2.411 125 D HA 0.276 4.916 4.640 -0.000 0.000 0.251 125 D C -2.003 173.887 176.300 -0.682 0.000 1.201 125 D CA -2.079 51.250 54.000 -1.119 0.000 0.996 125 D CB 0.540 40.718 40.800 -1.037 0.000 1.101 125 D HN 0.198 nan 8.370 nan 0.000 0.504 126 P HA -0.131 nan 4.420 nan 0.000 0.218 126 P C 0.642 177.829 177.300 -0.188 0.000 1.146 126 P CA 1.464 64.351 63.100 -0.354 0.000 0.813 126 P CB 0.096 31.627 31.700 -0.283 0.000 0.778 127 Q N -1.705 117.980 119.800 -0.193 0.000 2.403 127 Q HA 0.304 4.644 4.340 -0.000 0.000 0.203 127 Q C 1.365 177.318 176.000 -0.078 0.000 0.932 127 Q CA 0.747 56.486 55.803 -0.106 0.000 0.945 127 Q CB -0.762 27.922 28.738 -0.090 0.000 1.045 127 Q HN 0.189 nan 8.270 nan 0.000 0.511 128 G N -0.061 108.691 108.800 -0.081 0.000 2.143 128 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.249 128 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.249 128 G C -0.084 174.804 174.900 -0.020 0.000 0.981 128 G CA -0.206 44.882 45.100 -0.020 0.000 0.665 128 G HN 0.251 nan 8.290 nan 0.000 0.528 129 I N 1.308 121.851 120.570 -0.045 0.000 2.365 129 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 129 I C 1.175 177.320 176.117 0.048 0.000 1.004 129 I CA -1.290 60.003 61.300 -0.012 0.000 1.311 129 I CB 1.094 39.081 38.000 -0.021 0.000 1.401 129 I HN 0.012 nan 8.210 nan 0.000 0.491 130 I N 6.388 127.016 120.570 0.097 0.000 2.505 130 I HA -0.009 4.161 4.170 -0.000 0.000 0.287 130 I C 1.237 177.465 176.117 0.186 0.000 1.104 130 I CA 0.065 61.487 61.300 0.202 0.000 1.387 130 I CB 0.521 38.672 38.000 0.252 0.000 1.404 130 I HN 0.540 nan 8.210 nan 0.000 0.528 131 Q N 5.162 125.099 119.800 0.228 0.000 2.378 131 Q HA 0.380 4.720 4.340 -0.000 0.000 0.216 131 Q C 0.147 176.265 176.000 0.197 0.000 0.892 131 Q CA 0.195 56.127 55.803 0.215 0.000 0.931 131 Q CB 1.176 30.091 28.738 0.294 0.000 1.086 131 Q HN 0.771 nan 8.270 nan 0.000 0.528 132 A N 0.490 123.436 122.820 0.210 0.000 2.574 132 A HA 0.765 5.085 4.320 -0.000 0.000 0.297 132 A C -1.280 176.365 177.584 0.102 0.000 1.062 132 A CA -0.542 51.581 52.037 0.145 0.000 0.686 132 A CB 1.359 20.444 19.000 0.141 0.000 1.285 132 A HN 0.110 nan 8.150 nan 0.000 0.403 133 I N 0.726 121.297 120.570 0.002 0.000 2.656 133 I HA 0.507 4.677 4.170 -0.000 0.000 0.292 133 I C -0.615 175.399 176.117 -0.172 0.000 1.144 133 I CA -0.256 60.938 61.300 -0.178 0.000 1.038 133 I CB 2.456 40.350 38.000 -0.177 0.000 1.244 133 I HN 0.833 nan 8.210 nan 0.000 0.420 134 E N 5.532 125.578 120.200 -0.257 0.000 2.275 134 E HA 0.709 5.059 4.350 -0.000 0.000 0.270 134 E C -2.021 174.449 176.600 -0.217 0.000 0.882 134 E CA -0.590 55.710 56.400 -0.167 0.000 0.758 134 E CB 2.644 32.288 29.700 -0.094 0.000 1.195 134 E HN 0.376 nan 8.360 nan 0.000 0.419 135 V N 2.724 122.551 119.914 -0.145 0.000 2.686 135 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 135 V C -0.148 175.907 176.094 -0.065 0.000 1.065 135 V CA -0.701 61.525 62.300 -0.123 0.000 0.894 135 V CB 1.629 33.388 31.823 -0.106 0.000 1.004 135 V HN 0.867 nan 8.190 nan 0.000 0.424 136 T N 0.883 115.410 114.554 -0.046 0.000 2.916 136 T HA 0.887 5.237 4.350 -0.000 0.000 0.292 136 T C 0.069 174.770 174.700 0.002 0.000 1.064 136 T CA -0.290 61.801 62.100 -0.015 0.000 1.011 136 T CB 1.985 70.853 68.868 0.000 0.000 1.152 136 T HN 1.207 nan 8.240 nan 0.000 0.510 137 A N 0.571 123.400 122.820 0.013 0.000 2.386 137 A HA 0.367 4.687 4.320 -0.000 0.000 0.246 137 A C 1.495 179.104 177.584 0.041 0.000 1.089 137 A CA 0.274 52.325 52.037 0.024 0.000 0.790 137 A CB -0.434 18.580 19.000 0.024 0.000 1.042 137 A HN 1.170 nan 8.150 nan 0.000 0.497 138 E N 0.609 120.839 120.200 0.050 0.000 2.130 138 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 138 E C 1.455 178.109 176.600 0.088 0.000 0.998 138 E CA 2.126 58.570 56.400 0.074 0.000 0.806 138 E CB -0.380 29.364 29.700 0.073 0.000 0.738 138 E HN 0.716 nan 8.360 nan 0.000 0.459 139 G N -0.240 108.603 108.800 0.071 0.000 3.088 139 G HA2 0.187 4.147 3.960 -0.000 0.000 0.217 139 G HA3 0.187 4.147 3.960 -0.000 0.000 0.217 139 G C 0.291 175.232 174.900 0.069 0.000 1.159 139 G CA -0.312 44.833 45.100 0.074 0.000 0.760 139 G HN 0.186 nan 8.290 nan 0.000 0.550 140 I N 2.135 122.742 120.570 0.063 0.000 2.330 140 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 140 I C 0.924 177.081 176.117 0.067 0.000 1.025 140 I CA -0.892 60.441 61.300 0.056 0.000 1.197 140 I CB 1.384 39.407 38.000 0.039 0.000 1.358 140 I HN 0.005 nan 8.210 nan 0.000 0.467 141 G N 5.731 114.579 108.800 0.080 0.000 2.544 141 G HA2 0.353 4.313 3.960 -0.000 0.000 0.242 141 G HA3 0.353 4.313 3.960 -0.000 0.000 0.242 141 G C 0.059 175.012 174.900 0.089 0.000 1.247 141 G CA -0.405 44.755 45.100 0.098 0.000 0.840 141 G HN 0.564 nan 8.290 nan 0.000 0.578 142 R N -0.154 120.418 120.500 0.120 0.000 2.541 142 R HA 0.350 4.690 4.340 -0.000 0.000 0.263 142 R C -0.714 175.650 176.300 0.107 0.000 1.112 142 R CA -0.584 55.584 56.100 0.113 0.000 1.170 142 R CB 0.828 31.221 30.300 0.155 0.000 1.167 142 R HN 0.490 nan 8.270 nan 0.000 0.582 143 D N -0.293 120.153 120.400 0.076 0.000 2.505 143 D HA 0.215 4.855 4.640 -0.000 0.000 0.250 143 D C 0.276 176.570 176.300 -0.011 0.000 1.164 143 D CA -0.308 53.714 54.000 0.037 0.000 0.870 143 D CB 1.860 42.674 40.800 0.023 0.000 1.160 143 D HN 0.561 nan 8.370 nan 0.000 0.549 144 A N 2.930 125.705 122.820 -0.075 0.000 1.986 144 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 144 A C 2.104 179.470 177.584 -0.363 0.000 1.171 144 A CA 2.274 54.162 52.037 -0.247 0.000 0.640 144 A CB -0.466 18.287 19.000 -0.412 0.000 0.811 144 A HN 0.625 nan 8.150 nan 0.000 0.451 145 S N 0.210 115.738 115.700 -0.286 0.000 2.399 145 S HA -0.195 4.275 4.470 -0.000 0.000 0.231 145 S C 1.363 175.908 174.600 -0.092 0.000 1.022 145 S CA 1.451 59.542 58.200 -0.182 0.000 0.983 145 S CB -0.506 62.672 63.200 -0.036 0.000 0.803 145 S HN 0.589 nan 8.310 nan 0.000 0.480 146 D N 1.389 121.756 120.400 -0.056 0.000 2.149 146 D HA -0.013 4.627 4.640 -0.000 0.000 0.201 146 D C 1.933 178.227 176.300 -0.010 0.000 0.972 146 D CA 0.872 54.862 54.000 -0.017 0.000 0.835 146 D CB -0.447 40.354 40.800 0.002 0.000 0.966 146 D HN 0.406 nan 8.370 nan 0.000 0.476 147 L N 0.958 122.168 121.223 -0.022 0.000 2.017 147 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 147 L C 2.231 179.094 176.870 -0.012 0.000 1.073 147 L CA 1.376 56.219 54.840 0.004 0.000 0.745 147 L CB -0.726 41.340 42.059 0.012 0.000 0.894 147 L HN -0.048 nan 8.230 nan 0.000 0.432 148 L N -0.605 120.579 121.223 -0.064 0.000 2.042 148 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 148 L C 2.851 179.714 176.870 -0.012 0.000 1.076 148 L CA 1.666 56.477 54.840 -0.048 0.000 0.749 148 L CB -0.516 41.502 42.059 -0.068 0.000 0.893 148 L HN 0.327 nan 8.230 nan 0.000 0.432 149 R N 0.401 120.899 120.500 -0.005 0.000 2.083 149 R HA -0.216 4.124 4.340 -0.000 0.000 0.237 149 R C 2.280 178.626 176.300 0.077 0.000 1.137 149 R CA 1.741 57.857 56.100 0.028 0.000 0.951 149 R CB -0.027 30.283 30.300 0.017 0.000 0.851 149 R HN 0.268 nan 8.270 nan 0.000 0.434 150 K N 0.081 120.518 120.400 0.063 0.000 2.097 150 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 150 K C 2.072 178.714 176.600 0.069 0.000 1.050 150 K CA 1.451 57.788 56.287 0.083 0.000 0.938 150 K CB -0.092 32.455 32.500 0.078 0.000 0.718 150 K HN 0.209 nan 8.250 nan 0.000 0.442 151 I N 1.256 121.844 120.570 0.030 0.000 2.179 151 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 151 I C 2.046 178.089 176.117 -0.123 0.000 1.088 151 I CA 1.427 62.693 61.300 -0.056 0.000 1.357 151 I CB -0.190 37.773 38.000 -0.061 0.000 1.051 151 I HN 0.131 nan 8.210 nan 0.000 0.409 152 K N 0.786 121.179 120.400 -0.011 0.000 2.097 152 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 152 K C 2.223 178.959 176.600 0.226 0.000 1.049 152 K CA 1.531 57.867 56.287 0.082 0.000 0.933 152 K CB -0.252 32.326 32.500 0.129 0.000 0.717 152 K HN 0.324 nan 8.250 nan 0.000 0.442 153 A N 1.337 124.306 122.820 0.248 0.000 1.930 153 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 153 A C 2.347 179.966 177.584 0.059 0.000 1.175 153 A CA 1.629 53.758 52.037 0.153 0.000 0.627 153 A CB -0.600 18.494 19.000 0.158 0.000 0.815 153 A HN 0.318 nan 8.150 nan 0.000 0.443 154 A N -0.617 122.231 122.820 0.047 0.000 1.902 154 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 154 A C 2.130 179.729 177.584 0.025 0.000 1.181 154 A CA 1.684 53.773 52.037 0.087 0.000 0.623 154 A CB -0.549 18.534 19.000 0.139 0.000 0.818 154 A HN 0.641 nan 8.150 nan 0.000 0.443 155 Q N -2.295 117.346 119.800 -0.264 0.000 2.119 155 Q HA -0.156 4.184 4.340 -0.000 0.000 0.201 155 Q C 1.972 177.989 176.000 0.028 0.000 0.972 155 Q CA 1.547 57.191 55.803 -0.265 0.000 0.847 155 Q CB -0.277 28.175 28.738 -0.476 0.000 0.903 155 Q HN 0.831 nan 8.270 nan 0.000 0.433 156 Y N 1.037 121.329 120.300 -0.014 0.000 2.145 156 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 156 Y C 2.190 178.137 175.900 0.080 0.000 1.145 156 Y CA 1.682 59.816 58.100 0.057 0.000 1.148 156 Y CB -0.106 38.238 38.460 -0.193 0.000 0.981 156 Y HN 0.017 nan 8.280 nan 0.000 0.507 157 V N -1.531 118.474 119.914 0.151 0.000 2.626 157 V HA -0.145 3.975 4.120 -0.000 0.000 0.252 157 V C 2.260 178.400 176.094 0.077 0.000 1.067 157 V CA 1.545 63.907 62.300 0.104 0.000 1.081 157 V CB -1.776 30.097 31.823 0.083 0.000 0.686 157 V HN 0.418 nan 8.190 nan 0.000 0.468 158 A N 0.482 123.373 122.820 0.118 0.000 1.968 158 A HA 0.372 4.692 4.320 -0.000 0.000 0.217 158 A C 2.273 179.868 177.584 0.019 0.000 1.169 158 A CA 1.541 53.655 52.037 0.129 0.000 0.638 158 A CB -0.592 18.594 19.000 0.310 0.000 0.812 158 A HN 0.884 nan 8.150 nan 0.000 0.446 159 A N -1.966 120.803 122.820 -0.084 0.000 2.238 159 A HA 0.185 4.505 4.320 -0.000 0.000 0.210 159 A C 0.733 177.978 177.584 -0.565 0.000 1.179 159 A CA 0.078 51.941 52.037 -0.289 0.000 0.827 159 A CB -0.140 18.649 19.000 -0.351 0.000 0.856 159 A HN 0.512 nan 8.150 nan 0.000 0.488 160 H N 0.065 119.000 119.070 -0.226 0.000 2.386 160 H HA 0.238 4.794 4.556 -0.000 0.000 0.232 160 H C -2.907 172.362 175.328 -0.099 0.000 1.416 160 H CA -1.945 53.968 56.048 -0.224 0.000 1.285 160 H CB -0.054 29.437 29.762 -0.452 0.000 1.625 160 H HN 0.211 nan 8.280 nan 0.000 0.521 161 P HA 0.006 nan 4.420 nan 0.000 0.264 161 P C 1.188 178.508 177.300 0.034 0.000 1.183 161 P CA 1.471 64.582 63.100 0.018 0.000 0.763 161 P CB 0.723 32.423 31.700 0.000 0.000 0.807 162 G N 1.459 110.278 108.800 0.032 0.000 2.213 162 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.236 162 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.236 162 G C -0.056 174.865 174.900 0.036 0.000 0.991 162 G CA -0.268 44.851 45.100 0.031 0.000 0.629 162 G HN 0.553 nan 8.290 nan 0.000 0.517 163 E N -0.441 119.789 120.200 0.050 0.000 2.244 163 E HA 0.677 5.027 4.350 -0.000 0.000 0.266 163 E C -0.092 176.523 176.600 0.025 0.000 0.914 163 E CA -0.511 55.918 56.400 0.047 0.000 0.794 163 E CB 2.965 32.725 29.700 0.100 0.000 1.210 163 E HN 0.825 nan 8.360 nan 0.000 0.414 164 V N -2.112 117.784 119.914 -0.030 0.000 3.130 164 V HA 0.595 4.715 4.120 -0.000 0.000 0.310 164 V C -0.825 175.148 176.094 -0.202 0.000 1.158 164 V CA -0.984 61.273 62.300 -0.073 0.000 1.029 164 V CB 1.607 33.405 31.823 -0.040 0.000 1.057 164 V HN 0.809 nan 8.190 nan 0.000 0.436 165 C N 4.113 123.253 119.300 -0.266 0.000 2.281 165 C HA 0.723 5.183 4.460 -0.000 0.000 0.325 165 C C -1.393 173.512 174.990 -0.141 0.000 1.282 165 C CA -0.531 58.228 59.018 -0.432 0.000 1.640 165 C CB 0.381 27.742 27.740 -0.631 0.000 2.288 165 C HN 0.957 nan 8.230 nan 0.000 0.507 166 P HA 0.292 nan 4.420 nan 0.000 0.277 166 P C -0.417 176.937 177.300 0.091 0.000 1.276 166 P CA -0.110 63.010 63.100 0.034 0.000 0.788 166 P CB 0.586 32.318 31.700 0.054 0.000 1.114 167 A N 0.228 123.090 122.820 0.070 0.000 2.511 167 A HA 0.091 4.411 4.320 -0.000 0.000 0.242 167 A C 0.716 178.352 177.584 0.088 0.000 1.069 167 A CA 0.401 52.480 52.037 0.070 0.000 0.763 167 A CB -0.864 18.162 19.000 0.043 0.000 1.001 167 A HN 0.616 nan 8.150 nan 0.000 0.498 168 K N -0.521 119.930 120.400 0.084 0.000 3.472 168 K HA -0.203 4.117 4.320 -0.000 0.000 0.315 168 K C -0.286 176.352 176.600 0.064 0.000 1.320 168 K CA 1.285 57.605 56.287 0.056 0.000 0.962 168 K CB -2.041 30.471 32.500 0.020 0.000 1.251 168 K HN 0.770 nan 8.250 nan 0.000 0.443 169 W N 3.098 124.365 121.300 -0.055 0.000 2.295 169 W HA 0.039 4.699 4.660 -0.000 0.000 0.335 169 W C 0.122 176.588 176.519 -0.089 0.000 1.351 169 W CA 0.792 58.086 57.345 -0.087 0.000 1.273 169 W CB 0.474 29.865 29.460 -0.115 0.000 1.214 169 W HN -0.033 nan 8.180 nan 0.000 0.563 170 K N 4.326 124.047 120.400 -1.131 0.000 2.400 170 K HA 0.242 4.562 4.320 -0.000 0.000 0.246 170 K C -0.787 174.749 176.600 -1.773 0.000 0.995 170 K CA -1.221 54.415 56.287 -1.084 0.000 0.840 170 K CB 1.769 33.950 32.500 -0.530 0.000 1.293 170 K HN 0.364 nan 8.250 nan 0.000 0.445 171 E N 0.247 119.781 120.200 -1.110 0.000 2.558 171 E HA -0.021 4.330 4.350 -0.000 0.000 0.255 171 E C 0.695 177.007 176.600 -0.481 0.000 0.968 171 E CA 1.255 57.234 56.400 -0.701 0.000 0.939 171 E CB 0.174 29.726 29.700 -0.246 0.000 0.921 171 E HN 0.870 nan 8.360 nan 0.000 0.477 172 G N 3.343 111.963 108.800 -0.299 0.000 2.232 172 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.226 172 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.226 172 G C 0.189 174.997 174.900 -0.154 0.000 0.996 172 G CA -0.104 44.900 45.100 -0.161 0.000 0.626 172 G HN 0.535 nan 8.290 nan 0.000 0.509 173 E N 0.615 120.630 120.200 -0.308 0.000 2.342 173 E HA 0.617 4.967 4.350 -0.000 0.000 0.257 173 E C 0.763 177.437 176.600 0.123 0.000 1.150 173 E CA -0.143 56.161 56.400 -0.161 0.000 0.926 173 E CB 0.976 30.475 29.700 -0.334 0.000 1.074 173 E HN 0.659 nan 8.360 nan 0.000 0.449 174 A N 1.247 124.134 122.820 0.112 0.000 2.425 174 A HA 0.276 4.596 4.320 -0.000 0.000 0.249 174 A C 0.270 177.947 177.584 0.154 0.000 1.084 174 A CA -0.246 51.862 52.037 0.119 0.000 0.781 174 A CB 0.044 19.080 19.000 0.061 0.000 1.019 174 A HN 0.593 nan 8.150 nan 0.000 0.490 175 T N 0.101 114.676 114.554 0.035 0.000 2.922 175 T HA 0.733 5.083 4.350 -0.000 0.000 0.281 175 T C -0.163 174.512 174.700 -0.042 0.000 1.005 175 T CA -0.808 61.230 62.100 -0.104 0.000 0.982 175 T CB 0.698 69.429 68.868 -0.228 0.000 1.158 175 T HN 0.443 nan 8.240 nan 0.000 0.566 176 L N 0.536 121.723 121.223 -0.059 0.000 2.334 176 L HA 0.709 5.049 4.340 -0.000 0.000 0.276 176 L C -0.155 176.709 176.870 -0.011 0.000 1.014 176 L CA -1.473 53.353 54.840 -0.022 0.000 0.815 176 L CB 1.867 43.915 42.059 -0.019 0.000 1.268 176 L HN 0.944 nan 8.230 nan 0.000 0.428 177 A N 3.518 126.340 122.820 0.003 0.000 2.328 177 A HA 0.680 5.000 4.320 -0.000 0.000 0.318 177 A C -2.437 175.153 177.584 0.009 0.000 1.347 177 A CA -1.412 50.631 52.037 0.011 0.000 0.842 177 A CB 0.059 19.070 19.000 0.017 0.000 1.148 177 A HN 0.419 nan 8.150 nan 0.000 0.499 178 P HA 0.212 nan 4.420 nan 0.000 0.262 178 P C -0.106 177.200 177.300 0.009 0.000 1.182 178 P CA 0.719 63.824 63.100 0.008 0.000 0.761 178 P CB 0.691 32.396 31.700 0.008 0.000 0.795 179 S N 1.644 117.349 115.700 0.009 0.000 2.552 179 S HA 0.210 4.680 4.470 -0.000 0.000 0.272 179 S C 0.448 175.053 174.600 0.008 0.000 1.150 179 S CA -0.928 57.277 58.200 0.009 0.000 0.849 179 S CB 0.695 63.901 63.200 0.009 0.000 1.113 179 S HN 0.326 nan 8.310 nan 0.000 0.458 180 L N 1.038 122.266 121.223 0.007 0.000 2.089 180 L HA -0.148 4.192 4.340 -0.000 0.000 0.213 180 L C 2.114 178.987 176.870 0.006 0.000 1.079 180 L CA 2.458 57.302 54.840 0.006 0.000 0.758 180 L CB -0.307 41.756 42.059 0.006 0.000 0.891 180 L HN 0.997 nan 8.230 nan 0.000 0.433 181 D N -0.457 119.947 120.400 0.007 0.000 2.224 181 D HA -0.176 4.464 4.640 -0.000 0.000 0.205 181 D C 2.179 178.483 176.300 0.007 0.000 0.965 181 D CA 0.926 54.930 54.000 0.007 0.000 0.852 181 D CB 0.135 40.939 40.800 0.007 0.000 0.947 181 D HN 0.463 nan 8.370 nan 0.000 0.494 182 L N 0.698 121.925 121.223 0.007 0.000 2.313 182 L HA 0.012 4.352 4.340 -0.000 0.000 0.214 182 L C 0.477 177.351 176.870 0.007 0.000 1.119 182 L CA 0.066 54.910 54.840 0.007 0.000 0.809 182 L CB 0.343 42.406 42.059 0.007 0.000 0.933 182 L HN -0.190 nan 8.230 nan 0.000 0.449 183 V N 1.424 121.342 119.914 0.006 0.000 2.486 183 V HA 0.025 4.145 4.120 -0.000 0.000 0.290 183 V C 1.350 177.448 176.094 0.006 0.000 0.991 183 V CA 1.390 63.693 62.300 0.006 0.000 1.142 183 V CB -0.208 31.619 31.823 0.006 0.000 0.926 183 V HN 0.698 nan 8.190 nan 0.000 0.472 184 G N 4.252 113.056 108.800 0.006 0.000 2.217 184 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.246 184 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.246 184 G C 1.030 175.933 174.900 0.006 0.000 0.990 184 G CA 0.494 45.597 45.100 0.006 0.000 0.627 184 G HN 0.664 nan 8.290 nan 0.000 0.522 185 K N 0.138 120.542 120.400 0.006 0.000 2.167 185 K HA 0.320 4.640 4.320 -0.000 0.000 0.203 185 K C 1.659 178.263 176.600 0.007 0.000 1.052 185 K CA 0.319 56.610 56.287 0.006 0.000 0.956 185 K CB -0.095 32.409 32.500 0.007 0.000 0.735 185 K HN 0.558 nan 8.250 nan 0.000 0.451 186 I N 0.000 120.574 120.570 0.007 0.000 2.984 186 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 186 I CA 0.000 61.305 61.300 0.008 0.000 1.566 186 I CB 0.000 38.005 38.000 0.008 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494