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_A 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 58.223 58.200 0.039 0.000 1.107 1 S CB 0.000 63.225 63.200 0.041 0.000 0.593 2 L N 1.827 123.102 121.223 0.087 0.000 2.567 2 L HA 0.423 4.763 4.340 0.000 0.000 0.225 2 L C 0.848 177.779 176.870 0.101 0.000 1.119 2 L CA -0.061 54.826 54.840 0.079 0.000 0.871 2 L CB -0.014 42.119 42.059 0.122 0.000 1.036 2 L HN 0.627 nan 8.230 nan 0.000 0.459 3 I N 1.386 122.021 120.570 0.108 0.000 2.845 3 I HA -0.186 3.984 4.170 0.000 0.000 0.296 3 I C 1.415 177.574 176.117 0.070 0.000 1.216 3 I CA 0.888 62.250 61.300 0.103 0.000 1.438 3 I CB -0.251 37.797 38.000 0.080 0.000 1.342 3 I HN 0.364 nan 8.210 nan 0.000 0.577 4 N N 2.639 121.384 118.700 0.075 0.000 2.800 4 N HA -0.210 4.530 4.740 0.000 0.000 0.250 4 N C -0.355 175.168 175.510 0.023 0.000 1.078 4 N CA 0.831 53.910 53.050 0.048 0.000 0.804 4 N CB -0.667 37.843 38.487 0.037 0.000 1.135 4 N HN 0.889 nan 8.380 nan 0.000 0.565 5 T N -1.881 112.682 114.554 0.016 0.000 2.952 5 T HA 0.470 4.820 4.350 0.000 0.000 0.286 5 T C -0.093 174.582 174.700 -0.041 0.000 1.024 5 T CA -0.830 61.257 62.100 -0.022 0.000 1.029 5 T CB 2.594 71.435 68.868 -0.046 0.000 1.094 5 T HN 0.293 nan 8.240 nan 0.000 0.515 6 K N 1.538 121.899 120.400 -0.066 0.000 2.174 6 K HA 0.470 4.790 4.320 0.000 0.000 0.275 6 K C 0.557 177.068 176.600 -0.148 0.000 1.015 6 K CA -1.057 55.183 56.287 -0.079 0.000 0.933 6 K CB 0.436 32.897 32.500 -0.064 0.000 1.025 6 K HN 0.731 nan 8.250 nan 0.000 0.463 7 I N -0.028 120.445 120.570 -0.162 0.000 2.938 7 I HA 0.153 4.323 4.170 0.000 0.000 0.285 7 I C -0.448 175.542 176.117 -0.211 0.000 1.182 7 I CA -0.396 60.718 61.300 -0.311 0.000 1.388 7 I CB 0.578 38.417 38.000 -0.269 0.000 1.390 7 I HN 0.448 nan 8.210 nan 0.000 0.600 8 K N 3.869 124.109 120.400 -0.266 0.000 2.098 8 K HA 0.474 4.794 4.320 0.000 0.000 0.258 8 K C -2.336 174.274 176.600 0.016 0.000 0.973 8 K CA -1.665 54.544 56.287 -0.131 0.000 0.898 8 K CB 0.757 33.158 32.500 -0.166 0.000 1.057 8 K HN 0.519 nan 8.250 nan 0.000 0.447 9 P HA -0.020 nan 4.420 nan 0.000 0.267 9 P C -0.969 176.407 177.300 0.127 0.000 1.200 9 P CA 0.285 63.392 63.100 0.013 0.000 0.772 9 P CB 0.153 31.825 31.700 -0.047 0.000 0.855 10 F N -1.440 118.491 119.950 -0.032 0.000 2.686 10 F HA 0.723 5.250 4.527 0.000 0.000 0.311 10 F C -1.307 174.494 175.800 0.001 0.000 1.128 10 F CA -1.244 56.751 58.000 -0.009 0.000 0.946 10 F CB 2.089 41.099 39.000 0.017 0.000 1.336 10 F HN 0.183 nan 8.300 nan 0.000 0.457 11 K N 2.388 122.871 120.400 0.137 0.000 2.652 11 K HA 0.506 4.826 4.320 0.000 0.000 0.249 11 K C -2.134 174.550 176.600 0.140 0.000 0.986 11 K CA -0.512 55.791 56.287 0.028 0.000 0.867 11 K CB 1.391 33.874 32.500 -0.028 0.000 1.201 11 K HN 0.941 nan 8.250 nan 0.000 0.450 12 N N 1.409 120.214 118.700 0.174 0.000 2.357 12 N HA 0.285 5.025 4.740 0.000 0.000 0.284 12 N C -1.484 174.037 175.510 0.020 0.000 1.236 12 N CA -0.832 52.292 53.050 0.123 0.000 0.774 12 N CB 1.696 40.306 38.487 0.205 0.000 1.534 12 N HN 0.338 nan 8.380 nan 0.000 0.478 13 Q N 0.641 120.375 119.800 -0.111 0.000 2.259 13 Q HA 0.771 5.111 4.340 0.000 0.000 0.246 13 Q C -0.832 175.069 176.000 -0.166 0.000 0.920 13 Q CA -0.449 55.158 55.803 -0.326 0.000 0.895 13 Q CB 1.760 29.941 28.738 -0.929 0.000 1.220 13 Q HN 0.708 nan 8.270 nan 0.000 0.439 14 A N 1.640 124.419 122.820 -0.068 0.000 2.594 14 A HA 0.700 5.020 4.320 0.000 0.000 0.291 14 A C -1.842 175.950 177.584 0.345 0.000 1.105 14 A CA -0.652 51.494 52.037 0.182 0.000 0.694 14 A CB 1.328 20.447 19.000 0.198 0.000 1.291 14 A HN 0.560 nan 8.150 nan 0.000 0.410 15 F N 1.008 121.134 119.950 0.294 0.000 2.444 15 F HA 0.727 5.254 4.527 0.000 0.000 0.342 15 F C -0.102 175.740 175.800 0.069 0.000 1.121 15 F CA -0.300 57.880 58.000 0.299 0.000 0.997 15 F CB 1.254 40.459 39.000 0.343 0.000 1.130 15 F HN 0.544 nan 8.300 nan 0.000 0.454 16 K N 5.226 125.186 120.400 -0.733 0.000 2.581 16 K HA 0.259 4.579 4.320 0.000 0.000 0.249 16 K C -0.782 175.335 176.600 -0.805 0.000 0.966 16 K CA -0.640 55.258 56.287 -0.649 0.000 0.811 16 K CB 0.879 33.224 32.500 -0.258 0.000 1.223 16 K HN 0.747 nan 8.250 nan 0.000 0.438 17 N N 2.902 121.140 118.700 -0.771 0.000 2.689 17 N HA -0.236 4.504 4.740 0.000 0.000 0.263 17 N C 0.559 175.776 175.510 -0.487 0.000 0.987 17 N CA 1.717 54.460 53.050 -0.511 0.000 0.782 17 N CB -1.065 37.263 38.487 -0.266 0.000 0.903 17 N HN 1.113 nan 8.380 nan 0.000 0.547 18 G N -0.922 107.459 108.800 -0.699 0.000 2.184 18 G HA2 -0.341 3.619 3.960 0.000 0.000 0.264 18 G HA3 -0.341 3.619 3.960 0.000 0.000 0.264 18 G C -0.075 174.660 174.900 -0.274 0.000 0.975 18 G CA 1.033 45.979 45.100 -0.256 0.000 0.642 18 G HN 0.817 nan 8.290 nan 0.000 0.536 19 E N -0.700 119.226 120.200 -0.456 0.000 2.359 19 E HA 0.750 5.100 4.350 0.000 0.000 0.266 19 E C -1.166 175.333 176.600 -0.169 0.000 0.920 19 E CA -1.418 54.811 56.400 -0.285 0.000 0.788 19 E CB 1.289 30.897 29.700 -0.153 0.000 1.279 19 E HN -0.011 nan 8.360 nan 0.000 0.438 20 F N 1.403 121.384 119.950 0.051 0.000 2.408 20 F HA 0.493 5.020 4.527 0.000 0.000 0.344 20 F C 0.427 176.224 175.800 -0.005 0.000 1.112 20 F CA -1.167 56.874 58.000 0.069 0.000 1.096 20 F CB 0.921 39.995 39.000 0.124 0.000 1.129 20 F HN 0.443 nan 8.300 nan 0.000 0.486 21 I N -1.085 119.593 120.570 0.179 0.000 3.174 21 I HA 0.648 4.818 4.170 0.000 0.000 0.313 21 I C -1.222 174.911 176.117 0.027 0.000 1.155 21 I CA -1.078 60.268 61.300 0.077 0.000 0.977 21 I CB 2.517 40.550 38.000 0.055 0.000 1.248 21 I HN 0.492 nan 8.210 nan 0.000 0.453 22 E N 2.063 122.273 120.200 0.017 0.000 2.179 22 E HA 0.641 4.991 4.350 0.000 0.000 0.275 22 E C -1.762 174.856 176.600 0.030 0.000 0.945 22 E CA -0.780 55.619 56.400 -0.002 0.000 0.792 22 E CB 2.220 31.907 29.700 -0.022 0.000 1.125 22 E HN 0.553 nan 8.360 nan 0.000 0.397 23 V N 3.852 123.801 119.914 0.059 0.000 2.540 23 V HA 0.455 4.575 4.120 0.000 0.000 0.302 23 V C 0.186 176.235 176.094 -0.076 0.000 1.035 23 V CA -0.495 61.854 62.300 0.081 0.000 0.873 23 V CB 1.483 33.448 31.823 0.236 0.000 0.992 23 V HN 0.926 nan 8.190 nan 0.000 0.428 24 T N -0.071 114.289 114.554 -0.324 0.000 2.742 24 T HA 0.411 4.761 4.350 0.000 0.000 0.282 24 T C 0.796 174.896 174.700 -0.999 0.000 1.025 24 T CA -0.168 61.452 62.100 -0.799 0.000 1.020 24 T CB 1.909 70.529 68.868 -0.414 0.000 1.317 24 T HN 0.622 nan 8.240 nan 0.000 0.538 25 E N 0.611 120.198 120.200 -1.021 0.000 2.347 25 E HA -0.094 4.256 4.350 0.000 0.000 0.196 25 E C 1.269 177.769 176.600 -0.167 0.000 1.008 25 E CA 0.895 57.035 56.400 -0.433 0.000 0.852 25 E CB -0.377 29.205 29.700 -0.197 0.000 0.783 25 E HN 0.600 nan 8.360 nan 0.000 0.505 26 K N 1.474 121.763 120.400 -0.184 0.000 2.103 26 K HA -0.112 4.208 4.320 0.000 0.000 0.207 26 K C 1.822 178.402 176.600 -0.033 0.000 1.048 26 K CA 1.596 57.832 56.287 -0.086 0.000 0.930 26 K CB -0.240 32.211 32.500 -0.082 0.000 0.716 26 K HN 0.184 nan 8.250 nan 0.000 0.444 27 D N -0.167 120.212 120.400 -0.034 0.000 2.149 27 D HA -0.134 4.506 4.640 0.000 0.000 0.198 27 D C 1.728 178.100 176.300 0.121 0.000 0.990 27 D CA 1.930 55.965 54.000 0.057 0.000 0.839 27 D CB -0.163 40.694 40.800 0.097 0.000 0.948 27 D HN 0.460 nan 8.370 nan 0.000 0.460 28 T N -1.486 113.138 114.554 0.117 0.000 3.067 28 T HA -0.005 4.345 4.350 0.000 0.000 0.261 28 T C 0.744 175.512 174.700 0.114 0.000 1.110 28 T CA -0.087 62.123 62.100 0.182 0.000 1.113 28 T CB -0.083 68.953 68.868 0.279 0.000 0.917 28 T HN 0.046 nan 8.240 nan 0.000 0.499 29 E N 1.353 121.588 120.200 0.059 0.000 2.366 29 E HA 0.410 4.760 4.350 0.000 0.000 0.266 29 E C 1.193 177.799 176.600 0.010 0.000 1.015 29 E CA 0.380 56.791 56.400 0.019 0.000 0.906 29 E CB 0.194 29.893 29.700 -0.002 0.000 0.979 29 E HN 0.478 nan 8.360 nan 0.000 0.443 30 G N 3.282 112.069 108.800 -0.022 0.000 2.176 30 G HA2 -0.288 3.672 3.960 0.000 0.000 0.253 30 G HA3 -0.288 3.672 3.960 0.000 0.000 0.253 30 G C 0.236 175.130 174.900 -0.011 0.000 0.979 30 G CA -0.130 44.955 45.100 -0.025 0.000 0.641 30 G HN 0.440 nan 8.290 nan 0.000 0.530 31 R N -1.273 119.231 120.500 0.007 0.000 2.854 31 R HA 0.521 4.861 4.340 0.000 0.000 0.271 31 R C -0.782 175.541 176.300 0.038 0.000 0.996 31 R CA -0.845 55.298 56.100 0.072 0.000 0.961 31 R CB 1.053 31.437 30.300 0.141 0.000 1.182 31 R HN 0.124 nan 8.270 nan 0.000 0.479 32 W N 0.572 121.938 121.300 0.111 0.000 2.272 32 W HA 0.257 4.917 4.660 0.000 0.000 0.318 32 W C 0.080 176.694 176.519 0.159 0.000 1.255 32 W CA 0.387 57.810 57.345 0.130 0.000 1.200 32 W CB 1.285 30.805 29.460 0.100 0.000 1.170 32 W HN 0.299 nan 8.180 nan 0.000 0.549 33 S N 1.217 117.165 115.700 0.413 0.000 2.549 33 S HA 0.694 5.164 4.470 0.000 0.000 0.280 33 S C -1.321 173.503 174.600 0.374 0.000 1.109 33 S CA -0.861 57.563 58.200 0.372 0.000 0.905 33 S CB 1.907 65.366 63.200 0.432 0.000 1.081 33 S HN 0.125 nan 8.310 nan 0.000 0.477 34 V N 2.829 122.879 119.914 0.227 0.000 2.443 34 V HA 0.484 4.604 4.120 0.000 0.000 0.293 34 V C -1.526 174.636 176.094 0.114 0.000 1.021 34 V CA -0.514 61.928 62.300 0.236 0.000 0.848 34 V CB 0.951 32.858 31.823 0.141 0.000 0.998 34 V HN 0.818 nan 8.190 nan 0.000 0.424 35 F N 5.002 125.054 119.950 0.169 0.000 2.385 35 F HA 0.489 5.016 4.527 -0.000 0.000 0.360 35 F C -0.192 175.631 175.800 0.038 0.000 1.122 35 F CA -0.563 57.408 58.000 -0.048 0.000 1.090 35 F CB 1.194 39.947 39.000 -0.412 0.000 1.150 35 F HN 0.431 nan 8.300 nan 0.000 0.472 36 F N 5.488 125.388 119.950 -0.084 0.000 2.293 36 F HA 0.480 5.007 4.527 -0.000 0.000 0.370 36 F C -0.937 174.887 175.800 0.039 0.000 1.090 36 F CA -1.047 56.965 58.000 0.021 0.000 1.133 36 F CB -0.019 38.947 39.000 -0.056 0.000 1.360 36 F HN 0.176 nan 8.300 nan 0.000 0.489 37 F N 5.280 125.211 119.950 -0.031 0.000 2.384 37 F HA 0.405 4.932 4.527 0.000 0.000 0.338 37 F C -0.318 175.502 175.800 0.034 0.000 1.103 37 F CA -0.380 57.626 58.000 0.010 0.000 1.157 37 F CB 0.689 39.677 39.000 -0.020 0.000 1.167 37 F HN 0.406 nan 8.300 nan 0.000 0.529 38 Y N 0.682 121.101 120.300 0.199 0.000 2.571 38 Y HA 0.522 5.072 4.550 0.000 0.000 0.341 38 Y C -2.745 173.253 175.900 0.162 0.000 1.076 38 Y CA -2.853 55.338 58.100 0.152 0.000 1.029 38 Y CB 0.862 39.450 38.460 0.215 0.000 1.308 38 Y HN 0.215 nan 8.280 nan 0.000 0.461 39 P HA 0.008 nan 4.420 nan 0.000 0.214 39 P C -0.393 176.940 177.300 0.055 0.000 1.163 39 P CA 2.737 65.900 63.100 0.105 0.000 0.883 39 P CB 0.192 31.973 31.700 0.136 0.000 0.788 40 A N -2.138 120.777 122.820 0.158 0.000 2.599 40 A HA 0.415 4.735 4.320 0.000 0.000 0.294 40 A C -1.464 176.161 177.584 0.069 0.000 1.055 40 A CA -0.646 51.439 52.037 0.080 0.000 0.683 40 A CB 0.359 19.373 19.000 0.023 0.000 1.278 40 A HN -0.178 nan 8.150 nan 0.000 0.412 41 D N -0.219 120.121 120.400 -0.099 0.000 2.361 41 D HA 0.524 5.164 4.640 0.000 0.000 0.239 41 D C 0.448 176.157 176.300 -0.985 0.000 1.200 41 D CA 0.565 54.050 54.000 -0.857 0.000 0.915 41 D CB -0.162 40.259 40.800 -0.631 0.000 1.170 41 D HN 0.572 nan 8.370 nan 0.000 0.444 42 F N -2.371 116.415 119.950 -1.940 0.000 3.034 42 F HA -0.310 4.217 4.527 -0.000 0.000 0.286 42 F C 1.410 176.850 175.800 -0.601 0.000 0.804 42 F CA 0.752 58.158 58.000 -0.991 0.000 1.161 42 F CB -2.241 36.397 39.000 -0.603 0.000 1.317 42 F HN 0.344 nan 8.300 nan 0.000 0.453 43 T N -3.112 111.168 114.554 -0.457 0.000 3.070 43 T HA 0.618 4.968 4.350 0.000 0.000 0.295 43 T C 0.938 175.214 174.700 -0.708 0.000 1.221 43 T CA 0.385 62.064 62.100 -0.702 0.000 0.926 43 T CB 0.341 69.011 68.868 -0.330 0.000 2.158 43 T HN -0.044 nan 8.240 nan 0.000 0.573 44 F N -0.878 119.163 119.950 0.151 0.000 2.485 44 F HA 0.345 4.872 4.527 0.000 0.000 0.274 44 F C 2.686 178.571 175.800 0.142 0.000 0.963 44 F CA -0.265 57.821 58.000 0.143 0.000 1.169 44 F CB -0.978 38.084 39.000 0.104 0.000 1.145 44 F HN 0.195 nan 8.300 nan 0.000 0.682 45 V N -0.169 119.941 119.914 0.327 0.000 2.427 45 V HA -0.215 3.905 4.120 0.000 0.000 0.248 45 V C 2.315 178.527 176.094 0.198 0.000 1.051 45 V CA 2.086 64.522 62.300 0.227 0.000 1.048 45 V CB -0.866 31.077 31.823 0.200 0.000 0.666 45 V HN 0.328 nan 8.190 nan 0.000 0.456 46 S N 0.193 116.021 115.700 0.213 0.000 2.359 46 S HA -0.166 4.304 4.470 0.000 0.000 0.223 46 S C 0.019 174.693 174.600 0.123 0.000 1.039 46 S CA 2.291 60.606 58.200 0.191 0.000 1.042 46 S CB -1.395 61.941 63.200 0.228 0.000 0.915 46 S HN 0.514 nan 8.310 nan 0.000 0.439 47 P HA -0.124 nan 4.420 nan 0.000 0.215 47 P C 1.944 179.216 177.300 -0.046 0.000 1.153 47 P CA 1.911 65.004 63.100 -0.010 0.000 0.853 47 P CB -0.522 31.226 31.700 0.080 0.000 0.788 48 T N -2.542 112.035 114.554 0.038 0.000 2.788 48 T HA -0.175 4.175 4.350 0.000 0.000 0.268 48 T C 1.690 176.406 174.700 0.028 0.000 1.044 48 T CA 1.308 63.427 62.100 0.031 0.000 1.139 48 T CB -1.002 67.908 68.868 0.070 0.000 0.867 48 T HN 0.212 nan 8.240 nan 0.000 0.454 49 E N 1.066 121.312 120.200 0.075 0.000 2.047 49 E HA 0.043 4.393 4.350 0.000 0.000 0.191 49 E C 2.316 178.872 176.600 -0.072 0.000 0.987 49 E CA 1.040 57.509 56.400 0.115 0.000 0.799 49 E CB -0.322 29.593 29.700 0.357 0.000 0.752 49 E HN 0.461 nan 8.360 nan 0.000 0.449 50 L N 0.422 121.581 121.223 -0.106 0.000 2.083 50 L HA -0.103 4.237 4.340 0.000 0.000 0.209 50 L C 2.537 179.307 176.870 -0.166 0.000 1.083 50 L CA 1.145 55.856 54.840 -0.214 0.000 0.752 50 L CB -0.554 41.348 42.059 -0.262 0.000 0.899 50 L HN 0.237 nan 8.230 nan 0.000 0.433 51 G N -0.619 108.089 108.800 -0.153 0.000 2.408 51 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 51 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 51 G C 1.248 176.112 174.900 -0.060 0.000 1.150 51 G CA 0.807 45.830 45.100 -0.128 0.000 0.776 51 G HN 0.312 nan 8.290 nan 0.000 0.542 52 D N 0.386 120.765 120.400 -0.035 0.000 2.123 52 D HA -0.113 4.527 4.640 0.000 0.000 0.196 52 D C 2.629 178.976 176.300 0.077 0.000 0.992 52 D CA 0.901 54.923 54.000 0.037 0.000 0.833 52 D CB -0.307 40.513 40.800 0.033 0.000 0.954 52 D HN 0.149 nan 8.370 nan 0.000 0.455 53 V N 0.797 120.660 119.914 -0.085 0.000 2.407 53 V HA -0.184 3.936 4.120 0.000 0.000 0.248 53 V C 2.611 178.756 176.094 0.086 0.000 1.055 53 V CA 1.676 63.907 62.300 -0.116 0.000 1.049 53 V CB -0.852 30.676 31.823 -0.491 0.000 0.662 53 V HN 0.313 nan 8.190 nan 0.000 0.455 54 A N -0.047 122.826 122.820 0.088 0.000 1.933 54 A HA -0.248 4.072 4.320 0.000 0.000 0.218 54 A C 1.941 179.576 177.584 0.085 0.000 1.175 54 A CA 1.912 53.999 52.037 0.083 0.000 0.628 54 A CB -0.570 18.376 19.000 -0.089 0.000 0.814 54 A HN 0.562 nan 8.150 nan 0.000 0.444 55 D N -0.824 119.604 120.400 0.047 0.000 2.263 55 D HA -0.111 4.529 4.640 0.000 0.000 0.208 55 D C 1.100 177.341 176.300 -0.099 0.000 0.971 55 D CA 1.027 55.005 54.000 -0.036 0.000 0.867 55 D CB -0.342 40.407 40.800 -0.084 0.000 0.929 55 D HN 0.672 nan 8.370 nan 0.000 0.492 56 H N -1.475 117.616 119.070 0.034 0.000 2.652 56 H HA 0.004 4.560 4.556 0.000 0.000 0.274 56 H C 1.231 176.604 175.328 0.076 0.000 1.021 56 H CA -0.215 55.852 56.048 0.031 0.000 1.187 56 H CB 0.416 30.181 29.762 0.006 0.000 1.505 56 H HN 0.114 nan 8.280 nan 0.000 0.530 57 Y N 2.582 122.923 120.300 0.070 0.000 2.207 57 Y HA -0.196 4.354 4.550 0.000 0.000 0.287 57 Y C 2.247 178.156 175.900 0.016 0.000 1.156 57 Y CA 1.273 59.400 58.100 0.046 0.000 1.182 57 Y CB 0.172 38.683 38.460 0.086 0.000 0.979 57 Y HN 0.081 nan 8.280 nan 0.000 0.521 58 E N 0.131 120.314 120.200 -0.029 0.000 2.077 58 E HA -0.256 4.094 4.350 0.000 0.000 0.193 58 E C 2.152 178.680 176.600 -0.120 0.000 0.989 58 E CA 1.462 57.790 56.400 -0.119 0.000 0.800 58 E CB -0.256 29.410 29.700 -0.057 0.000 0.746 58 E HN 0.698 nan 8.360 nan 0.000 0.452 59 E N 0.766 120.932 120.200 -0.056 0.000 2.051 59 E HA -0.163 4.187 4.350 0.000 0.000 0.192 59 E C 2.389 178.955 176.600 -0.057 0.000 0.991 59 E CA 0.671 57.049 56.400 -0.036 0.000 0.799 59 E CB -0.072 29.639 29.700 0.018 0.000 0.748 59 E HN 0.131 nan 8.360 nan 0.000 0.449 60 L N 0.741 121.932 121.223 -0.053 0.000 1.989 60 L HA -0.261 4.079 4.340 0.000 0.000 0.211 60 L C 2.913 179.697 176.870 -0.143 0.000 1.071 60 L CA 1.314 56.112 54.840 -0.071 0.000 0.749 60 L CB -0.531 41.519 42.059 -0.016 0.000 0.890 60 L HN 0.240 nan 8.230 nan 0.000 0.431 61 Q N 0.007 119.626 119.800 -0.302 0.000 2.135 61 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 61 Q C 2.178 178.087 176.000 -0.153 0.000 0.981 61 Q CA 1.489 57.111 55.803 -0.302 0.000 0.856 61 Q CB -0.274 28.175 28.738 -0.482 0.000 0.902 61 Q HN 0.451 nan 8.270 nan 0.000 0.425 62 K N 0.480 120.803 120.400 -0.127 0.000 2.211 62 K HA -0.054 4.266 4.320 0.000 0.000 0.203 62 K C 1.667 178.238 176.600 -0.047 0.000 1.050 62 K CA 0.555 56.798 56.287 -0.073 0.000 0.945 62 K CB 0.074 32.537 32.500 -0.061 0.000 0.732 62 K HN 0.155 nan 8.250 nan 0.000 0.451 63 L N 0.002 121.193 121.223 -0.053 0.000 2.611 63 L HA 0.153 4.493 4.340 0.000 0.000 0.229 63 L C 0.703 177.562 176.870 -0.018 0.000 1.137 63 L CA 0.308 55.121 54.840 -0.046 0.000 0.901 63 L CB 0.267 42.282 42.059 -0.074 0.000 1.098 63 L HN 0.437 nan 8.230 nan 0.000 0.456 64 G N 0.833 109.635 108.800 0.003 0.000 2.225 64 G HA2 -0.223 3.737 3.960 0.000 0.000 0.264 64 G HA3 -0.223 3.737 3.960 0.000 0.000 0.264 64 G C -0.189 174.793 174.900 0.136 0.000 1.060 64 G CA 0.060 45.202 45.100 0.070 0.000 0.833 64 G HN 0.129 nan 8.290 nan 0.000 0.498 65 V N 0.655 120.610 119.914 0.068 0.000 2.448 65 V HA 0.506 4.626 4.120 0.000 0.000 0.295 65 V C -0.244 175.885 176.094 0.058 0.000 1.025 65 V CA -1.124 61.252 62.300 0.127 0.000 0.859 65 V CB 1.878 33.754 31.823 0.088 0.000 0.988 65 V HN 0.292 nan 8.190 nan 0.000 0.431 66 D N 2.594 123.041 120.400 0.078 0.000 2.277 66 D HA 0.609 5.249 4.640 0.000 0.000 0.250 66 D C -0.687 175.501 176.300 -0.187 0.000 1.032 66 D CA -0.195 53.774 54.000 -0.051 0.000 0.947 66 D CB 2.698 43.425 40.800 -0.121 0.000 1.159 66 D HN 0.251 nan 8.370 nan 0.000 0.460 67 V N 1.726 121.414 119.914 -0.377 0.000 2.540 67 V HA 0.324 4.444 4.120 0.000 0.000 0.302 67 V C -1.229 174.336 176.094 -0.882 0.000 1.035 67 V CA -0.700 61.258 62.300 -0.571 0.000 0.873 67 V CB 1.274 32.647 31.823 -0.751 0.000 0.992 67 V HN 0.404 nan 8.190 nan 0.000 0.428 68 Y N 2.183 122.222 120.300 -0.434 0.000 2.332 68 Y HA 0.514 5.064 4.550 0.000 0.000 0.326 68 Y C 0.540 176.271 175.900 -0.283 0.000 0.978 68 Y CA -0.680 57.202 58.100 -0.362 0.000 1.205 68 Y CB 2.047 40.158 38.460 -0.581 0.000 1.131 68 Y HN 0.649 nan 8.280 nan 0.000 0.462 69 S N 1.949 117.654 115.700 0.008 0.000 2.562 69 S HA 0.848 5.318 4.470 0.000 0.000 0.275 69 S C -0.686 173.978 174.600 0.107 0.000 1.281 69 S CA -0.586 57.717 58.200 0.171 0.000 1.045 69 S CB 1.489 64.907 63.200 0.365 0.000 0.962 69 S HN 0.346 nan 8.310 nan 0.000 0.503 70 V N 2.146 122.046 119.914 -0.022 0.000 2.760 70 V HA 0.845 4.965 4.120 0.000 0.000 0.309 70 V C -0.231 175.670 176.094 -0.322 0.000 1.077 70 V CA -0.454 61.715 62.300 -0.218 0.000 0.910 70 V CB 1.666 33.077 31.823 -0.686 0.000 1.008 70 V HN 1.227 nan 8.190 nan 0.000 0.424 71 S N 1.035 116.593 115.700 -0.236 0.000 2.579 71 S HA 0.423 4.893 4.470 0.000 0.000 0.272 71 S C 0.433 175.021 174.600 -0.019 0.000 1.141 71 S CA 0.128 58.129 58.200 -0.331 0.000 0.843 71 S CB 1.968 64.713 63.200 -0.758 0.000 1.122 71 S HN 1.054 nan 8.310 nan 0.000 0.468 72 T N -0.914 113.633 114.554 -0.010 0.000 3.284 72 T HA 0.168 4.518 4.350 0.000 0.000 0.252 72 T C 0.093 174.803 174.700 0.017 0.000 1.144 72 T CA 0.101 62.219 62.100 0.029 0.000 1.021 72 T CB -0.756 68.129 68.868 0.028 0.000 0.984 72 T HN 0.591 nan 8.240 nan 0.000 0.545 73 D N 2.770 123.174 120.400 0.007 0.000 2.383 73 D HA 0.249 4.889 4.640 0.000 0.000 0.248 73 D C 0.919 177.128 176.300 -0.151 0.000 1.170 73 D CA 0.036 54.007 54.000 -0.049 0.000 0.977 73 D CB 1.239 42.014 40.800 -0.042 0.000 1.120 73 D HN 0.442 nan 8.370 nan 0.000 0.481 74 T N -2.052 112.405 114.554 -0.162 0.000 2.788 74 T HA 0.068 4.418 4.350 0.000 0.000 0.280 74 T C 1.459 175.927 174.700 -0.388 0.000 0.984 74 T CA -0.417 61.600 62.100 -0.137 0.000 0.972 74 T CB 0.617 69.495 68.868 0.015 0.000 1.039 74 T HN 0.438 nan 8.240 nan 0.000 0.530 75 H N -0.294 118.521 119.070 -0.425 0.000 2.495 75 H HA 0.057 4.613 4.556 0.000 0.000 0.287 75 H C 1.629 176.818 175.328 -0.232 0.000 1.033 75 H CA 0.689 56.536 56.048 -0.335 0.000 1.307 75 H CB -0.875 28.622 29.762 -0.441 0.000 1.401 75 H HN 0.640 nan 8.280 nan 0.000 0.555 76 F N 2.074 121.705 119.950 -0.532 0.000 2.113 76 F HA -0.130 4.397 4.527 0.000 0.000 0.297 76 F C 2.706 178.477 175.800 -0.048 0.000 1.103 76 F CA 1.571 59.441 58.000 -0.215 0.000 1.248 76 F CB -0.501 38.340 39.000 -0.265 0.000 0.999 76 F HN 0.099 nan 8.300 nan 0.000 0.475 77 T N -1.562 113.059 114.554 0.110 0.000 2.746 77 T HA -0.214 4.136 4.350 0.000 0.000 0.267 77 T C 1.546 176.360 174.700 0.190 0.000 1.039 77 T CA 1.802 64.000 62.100 0.162 0.000 1.142 77 T CB -0.670 68.255 68.868 0.094 0.000 0.866 77 T HN 0.430 nan 8.240 nan 0.000 0.444 78 H N 0.571 119.728 119.070 0.145 0.000 2.352 78 H HA -0.029 4.527 4.556 0.000 0.000 0.299 78 H C 2.552 177.808 175.328 -0.121 0.000 1.097 78 H CA 1.305 57.444 56.048 0.152 0.000 1.311 78 H CB 0.055 29.966 29.762 0.247 0.000 1.377 78 H HN 0.247 nan 8.280 nan 0.000 0.504 79 K N 1.069 121.318 120.400 -0.253 0.000 2.009 79 K HA -0.169 4.151 4.320 0.000 0.000 0.210 79 K C 2.472 178.927 176.600 -0.242 0.000 1.049 79 K CA 1.172 56.943 56.287 -0.859 0.000 0.929 79 K CB -0.182 32.026 32.500 -0.488 0.000 0.714 79 K HN 0.231 nan 8.250 nan 0.000 0.440 80 A N 0.730 123.582 122.820 0.052 0.000 1.883 80 A HA -0.211 4.109 4.320 0.000 0.000 0.217 80 A C 1.923 179.689 177.584 0.303 0.000 1.186 80 A CA 1.582 53.746 52.037 0.211 0.000 0.624 80 A CB -1.204 17.997 19.000 0.335 0.000 0.822 80 A HN 0.737 nan 8.150 nan 0.000 0.444 81 W N 0.196 121.474 121.300 -0.037 0.000 2.392 81 W HA -0.162 4.498 4.660 -0.000 0.000 0.279 81 W C 2.004 178.439 176.519 -0.140 0.000 1.225 81 W CA 1.465 58.613 57.345 -0.328 0.000 1.233 81 W CB -0.792 28.221 29.460 -0.745 0.000 1.122 81 W HN 0.664 nan 8.180 nan 0.000 0.561 82 H N -1.194 117.825 119.070 -0.086 0.000 2.457 82 H HA -0.046 4.510 4.556 0.000 0.000 0.294 82 H C 2.215 177.491 175.328 -0.086 0.000 1.064 82 H CA 2.291 58.245 56.048 -0.157 0.000 1.330 82 H CB 0.047 29.748 29.762 -0.102 0.000 1.395 82 H HN -0.089 nan 8.280 nan 0.000 0.541 83 S N -1.116 114.597 115.700 0.021 0.000 2.404 83 S HA -0.087 4.383 4.470 0.000 0.000 0.223 83 S C 2.150 176.756 174.600 0.010 0.000 1.040 83 S CA 0.766 58.975 58.200 0.015 0.000 0.957 83 S CB 0.019 63.261 63.200 0.070 0.000 0.826 83 S HN 0.646 nan 8.310 nan 0.000 0.491 84 S N 0.472 116.225 115.700 0.089 0.000 2.496 84 S HA 0.157 4.627 4.470 0.000 0.000 0.224 84 S C 0.780 175.425 174.600 0.076 0.000 0.996 84 S CA -0.074 58.204 58.200 0.131 0.000 0.927 84 S CB 0.005 63.380 63.200 0.292 0.000 0.774 84 S HN 0.222 nan 8.310 nan 0.000 0.524 85 S N 0.641 116.311 115.700 -0.050 0.000 2.498 85 S HA 0.359 4.829 4.470 0.000 0.000 0.317 85 S C 0.698 175.159 174.600 -0.232 0.000 1.090 85 S CA -0.645 57.470 58.200 -0.142 0.000 1.089 85 S CB 1.114 64.126 63.200 -0.313 0.000 0.997 85 S HN 0.163 nan 8.310 nan 0.000 0.470 86 E N 2.586 122.693 120.200 -0.155 0.000 2.153 86 E HA -0.108 4.242 4.350 0.000 0.000 0.194 86 E C 2.022 178.495 176.600 -0.212 0.000 0.988 86 E CA 1.861 58.164 56.400 -0.162 0.000 0.811 86 E CB -0.385 29.256 29.700 -0.097 0.000 0.746 86 E HN 0.924 nan 8.360 nan 0.000 0.466 87 T N -0.537 113.879 114.554 -0.231 0.000 2.770 87 T HA -0.053 4.297 4.350 0.000 0.000 0.258 87 T C 1.969 176.443 174.700 -0.377 0.000 1.039 87 T CA 0.518 62.465 62.100 -0.255 0.000 1.143 87 T CB -0.200 68.537 68.868 -0.219 0.000 0.866 87 T HN -0.042 nan 8.240 nan 0.000 0.428 88 I N 2.760 122.998 120.570 -0.554 0.000 2.361 88 I HA -0.007 4.163 4.170 0.000 0.000 0.251 88 I C 3.083 178.859 176.117 -0.570 0.000 1.133 88 I CA 0.987 61.881 61.300 -0.676 0.000 1.413 88 I CB -1.851 35.488 38.000 -1.101 0.000 1.073 88 I HN 0.392 nan 8.210 nan 0.000 0.424 89 A N 1.829 124.276 122.820 -0.623 0.000 2.076 89 A HA -0.209 4.111 4.320 0.000 0.000 0.220 89 A C 2.185 179.498 177.584 -0.453 0.000 1.160 89 A CA 1.624 53.189 52.037 -0.787 0.000 0.653 89 A CB -0.591 18.125 19.000 -0.474 0.000 0.801 89 A HN 0.638 nan 8.150 nan 0.000 0.455 90 K N -0.575 119.641 120.400 -0.307 0.000 2.459 90 K HA 0.231 4.551 4.320 0.000 0.000 0.193 90 K C 0.105 176.578 176.600 -0.211 0.000 1.030 90 K CA -0.043 56.125 56.287 -0.199 0.000 1.026 90 K CB -0.248 32.153 32.500 -0.166 0.000 0.809 90 K HN 0.402 nan 8.250 nan 0.000 0.504 91 I N 2.671 123.071 120.570 -0.283 0.000 2.587 91 I HA -0.057 4.113 4.170 0.000 0.000 0.284 91 I C 0.862 176.697 176.117 -0.470 0.000 1.134 91 I CA 0.250 61.219 61.300 -0.553 0.000 1.410 91 I CB 0.741 38.328 38.000 -0.688 0.000 1.392 91 I HN 0.160 nan 8.210 nan 0.000 0.545 92 K N 5.259 125.282 120.400 -0.628 0.000 2.355 92 K HA 0.098 4.418 4.320 0.000 0.000 0.198 92 K C -0.336 175.962 176.600 -0.502 0.000 1.039 92 K CA -0.069 55.978 56.287 -0.400 0.000 1.075 92 K CB 0.395 32.839 32.500 -0.094 0.000 0.870 92 K HN 0.548 nan 8.250 nan 0.000 0.540 93 Y N -0.784 119.109 120.300 -0.678 0.000 2.408 93 Y HA 0.648 5.198 4.550 0.000 0.000 0.324 93 Y C 0.162 175.850 175.900 -0.353 0.000 1.302 93 Y CA -2.382 55.350 58.100 -0.613 0.000 1.384 93 Y CB 0.124 38.057 38.460 -0.877 0.000 1.367 93 Y HN -0.198 nan 8.280 nan 0.000 0.525 94 A N 2.345 125.173 122.820 0.013 0.000 2.450 94 A HA 0.417 4.737 4.320 0.000 0.000 0.255 94 A C -0.373 177.318 177.584 0.177 0.000 1.096 94 A CA -0.477 51.594 52.037 0.056 0.000 0.778 94 A CB -0.548 18.520 19.000 0.113 0.000 1.031 94 A HN 0.794 nan 8.150 nan 0.000 0.494 95 M N 3.888 123.583 119.600 0.159 0.000 2.055 95 M HA 0.311 4.791 4.480 0.000 0.000 0.346 95 M C -0.752 175.693 176.300 0.242 0.000 1.074 95 M CA 0.191 55.566 55.300 0.126 0.000 1.009 95 M CB 0.567 33.184 32.600 0.029 0.000 1.423 95 M HN 0.541 nan 8.290 nan 0.000 0.410 96 I N 2.104 122.805 120.570 0.219 0.000 2.496 96 I HA 0.257 4.427 4.170 0.000 0.000 0.285 96 I C 0.952 177.320 176.117 0.418 0.000 1.080 96 I CA -0.129 61.331 61.300 0.267 0.000 1.404 96 I CB 1.045 39.145 38.000 0.167 0.000 1.403 96 I HN 0.671 nan 8.210 nan 0.000 0.539 97 G N 3.412 112.418 108.800 0.344 0.000 2.335 97 G HA2 0.319 4.279 3.960 0.000 0.000 0.316 97 G HA3 0.319 4.279 3.960 0.000 0.000 0.316 97 G C -0.719 174.262 174.900 0.135 0.000 1.129 97 G CA -0.165 45.072 45.100 0.228 0.000 0.899 97 G HN 0.684 nan 8.290 nan 0.000 0.448 98 D N 2.576 123.046 120.400 0.116 0.000 2.749 98 D HA 0.282 4.922 4.640 0.000 0.000 0.338 98 D C -0.896 175.449 176.300 0.074 0.000 1.236 98 D CA -1.641 52.419 54.000 0.099 0.000 0.845 98 D CB 1.271 42.142 40.800 0.120 0.000 1.080 98 D HN 0.189 nan 8.370 nan 0.000 0.497 99 P HA -0.162 nan 4.420 nan 0.000 0.219 99 P C 1.245 178.573 177.300 0.046 0.000 1.146 99 P CA 1.197 64.327 63.100 0.050 0.000 0.808 99 P CB -0.023 31.710 31.700 0.055 0.000 0.779 100 T N -5.283 109.302 114.554 0.051 0.000 3.088 100 T HA 0.265 4.615 4.350 0.000 0.000 0.259 100 T C 1.701 176.426 174.700 0.041 0.000 1.122 100 T CA 0.856 62.982 62.100 0.042 0.000 1.095 100 T CB -0.968 67.925 68.868 0.042 0.000 0.930 100 T HN 0.255 nan 8.240 nan 0.000 0.508 101 G N 0.840 109.672 108.800 0.053 0.000 2.205 101 G HA2 -0.273 3.687 3.960 0.000 0.000 0.261 101 G HA3 -0.273 3.687 3.960 0.000 0.000 0.261 101 G C 1.299 176.230 174.900 0.052 0.000 0.980 101 G CA 0.496 45.627 45.100 0.051 0.000 0.632 101 G HN 1.083 nan 8.290 nan 0.000 0.533 102 A N 0.293 123.145 122.820 0.053 0.000 1.873 102 A HA 0.096 4.416 4.320 0.000 0.000 0.218 102 A C 2.411 180.031 177.584 0.059 0.000 1.193 102 A CA 2.065 54.130 52.037 0.046 0.000 0.629 102 A CB -0.458 18.574 19.000 0.054 0.000 0.826 102 A HN 1.017 nan 8.150 nan 0.000 0.447 103 L N -0.568 120.716 121.223 0.102 0.000 2.012 103 L HA -0.192 4.148 4.340 0.000 0.000 0.210 103 L C 2.694 179.701 176.870 0.228 0.000 1.073 103 L CA 2.376 57.292 54.840 0.127 0.000 0.748 103 L CB -0.786 41.334 42.059 0.101 0.000 0.891 103 L HN 0.455 nan 8.230 nan 0.000 0.431 104 T N -0.579 114.109 114.554 0.222 0.000 2.720 104 T HA -0.217 4.133 4.350 0.000 0.000 0.268 104 T C 1.885 176.539 174.700 -0.076 0.000 1.037 104 T CA 1.342 63.478 62.100 0.061 0.000 1.144 104 T CB -0.211 68.696 68.868 0.064 0.000 0.864 104 T HN 0.370 nan 8.240 nan 0.000 0.444 105 R N 0.979 121.461 120.500 -0.029 0.000 2.148 105 R HA 0.047 4.387 4.340 0.000 0.000 0.223 105 R C 2.232 178.472 176.300 -0.100 0.000 1.088 105 R CA 0.802 56.866 56.100 -0.060 0.000 0.985 105 R CB -0.231 30.047 30.300 -0.036 0.000 0.880 105 R HN 0.313 nan 8.270 nan 0.000 0.451 106 N N 0.381 119.014 118.700 -0.112 0.000 2.223 106 N HA -0.130 4.610 4.740 0.000 0.000 0.185 106 N C 0.842 176.085 175.510 -0.444 0.000 1.016 106 N CA 1.228 54.126 53.050 -0.255 0.000 0.863 106 N CB -0.106 38.201 38.487 -0.301 0.000 0.983 106 N HN 0.148 nan 8.380 nan 0.000 0.429 107 F N 0.405 120.127 119.950 -0.380 0.000 2.660 107 F HA 0.092 4.619 4.527 0.000 0.000 0.302 107 F C 0.441 176.026 175.800 -0.358 0.000 1.103 107 F CA -0.414 57.244 58.000 -0.570 0.000 1.340 107 F CB -0.184 38.205 39.000 -1.018 0.000 1.048 107 F HN -0.088 nan 8.300 nan 0.000 0.551 108 D N 1.286 121.615 120.400 -0.118 0.000 2.686 108 D HA -0.320 4.320 4.640 0.000 0.000 0.235 108 D C 0.501 176.771 176.300 -0.051 0.000 1.160 108 D CA 0.827 54.788 54.000 -0.065 0.000 0.645 108 D CB -1.340 39.442 40.800 -0.030 0.000 1.039 108 D HN 0.460 nan 8.370 nan 0.000 0.423 109 N N -0.506 118.114 118.700 -0.133 0.000 2.238 109 N HA 0.070 4.810 4.740 0.000 0.000 0.235 109 N C -0.063 175.362 175.510 -0.142 0.000 1.209 109 N CA -0.569 52.377 53.050 -0.173 0.000 0.879 109 N CB 0.125 38.351 38.487 -0.435 0.000 1.136 109 N HN 0.205 nan 8.380 nan 0.000 0.517 110 M N 1.589 121.135 119.600 -0.090 0.000 2.216 110 M HA 0.237 4.717 4.480 0.000 0.000 0.356 110 M C -0.333 175.951 176.300 -0.027 0.000 1.205 110 M CA 0.047 55.318 55.300 -0.049 0.000 1.122 110 M CB 0.554 33.135 32.600 -0.033 0.000 1.571 110 M HN -0.142 nan 8.290 nan 0.000 0.464 111 R N 3.588 124.081 120.500 -0.013 0.000 2.825 111 R HA 0.146 4.486 4.340 0.000 0.000 0.261 111 R C 0.688 176.989 176.300 0.001 0.000 1.341 111 R CA -0.349 55.750 56.100 -0.002 0.000 1.353 111 R CB 0.130 30.435 30.300 0.008 0.000 1.191 111 R HN 0.682 nan 8.270 nan 0.000 0.590 112 E N 1.627 121.825 120.200 -0.003 0.000 2.169 112 E HA -0.269 4.081 4.350 0.000 0.000 0.202 112 E C 1.134 177.736 176.600 0.003 0.000 1.016 112 E CA 1.703 58.102 56.400 -0.001 0.000 0.817 112 E CB 0.091 29.789 29.700 -0.003 0.000 0.736 112 E HN 0.656 nan 8.360 nan 0.000 0.462 113 D N -0.276 120.127 120.400 0.005 0.000 2.363 113 D HA -0.121 4.519 4.640 0.000 0.000 0.220 113 D C 1.015 177.321 176.300 0.011 0.000 0.994 113 D CA 0.614 54.619 54.000 0.007 0.000 0.890 113 D CB -0.047 40.758 40.800 0.008 0.000 0.906 113 D HN 0.301 nan 8.370 nan 0.000 0.530 114 E N -0.735 119.472 120.200 0.013 0.000 2.485 114 E HA 0.250 4.600 4.350 0.000 0.000 0.213 114 E C 1.140 177.749 176.600 0.016 0.000 0.923 114 E CA 0.326 56.736 56.400 0.017 0.000 1.054 114 E CB 0.913 30.627 29.700 0.023 0.000 1.077 114 E HN 0.296 nan 8.360 nan 0.000 0.509 115 G N 1.901 110.708 108.800 0.013 0.000 2.143 115 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 115 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 115 G C 0.037 174.947 174.900 0.016 0.000 0.991 115 G CA 0.400 45.508 45.100 0.013 0.000 0.689 115 G HN 0.126 nan 8.290 nan 0.000 0.522 116 L N -0.208 121.025 121.223 0.017 0.000 2.342 116 L HA 0.830 5.170 4.340 0.000 0.000 0.271 116 L C 0.783 177.663 176.870 0.017 0.000 1.008 116 L CA -0.829 54.023 54.840 0.019 0.000 0.818 116 L CB 1.956 44.031 42.059 0.028 0.000 1.296 116 L HN 0.237 nan 8.230 nan 0.000 0.427 117 A N 1.013 123.848 122.820 0.025 0.000 2.371 117 A HA 0.302 4.622 4.320 0.000 0.000 0.257 117 A C -0.340 177.261 177.584 0.028 0.000 1.089 117 A CA -0.458 51.592 52.037 0.022 0.000 0.794 117 A CB 0.185 19.257 19.000 0.119 0.000 1.029 117 A HN 0.720 nan 8.150 nan 0.000 0.488 118 D N 0.313 120.709 120.400 -0.007 0.000 2.377 118 D HA 0.151 4.791 4.640 0.000 0.000 0.245 118 D C 0.024 176.340 176.300 0.027 0.000 1.196 118 D CA 0.106 54.110 54.000 0.007 0.000 0.962 118 D CB 0.521 41.309 40.800 -0.021 0.000 1.127 118 D HN 0.426 nan 8.370 nan 0.000 0.471 119 R N 0.526 121.037 120.500 0.018 0.000 2.441 119 R HA 0.397 4.737 4.340 0.000 0.000 0.300 119 R C -0.390 175.857 176.300 -0.088 0.000 1.284 119 R CA -0.152 55.940 56.100 -0.014 0.000 1.069 119 R CB 0.203 30.500 30.300 -0.004 0.000 1.087 119 R HN 0.240 nan 8.270 nan 0.000 0.519 120 A N 1.837 124.609 122.820 -0.079 0.000 2.401 120 A HA 0.642 4.962 4.320 0.000 0.000 0.310 120 A C -0.522 176.973 177.584 -0.148 0.000 1.075 120 A CA -0.605 51.340 52.037 -0.154 0.000 0.746 120 A CB 2.015 20.951 19.000 -0.106 0.000 1.277 120 A HN 0.383 nan 8.150 nan 0.000 0.425 121 T N 1.419 115.781 114.554 -0.320 0.000 2.848 121 T HA 0.661 5.011 4.350 0.000 0.000 0.285 121 T C -1.392 173.153 174.700 -0.259 0.000 0.995 121 T CA 0.076 62.095 62.100 -0.135 0.000 0.970 121 T CB 0.418 69.245 68.868 -0.068 0.000 0.976 121 T HN 0.349 nan 8.240 nan 0.000 0.441 122 F N 1.512 121.562 119.950 0.167 0.000 2.507 122 F HA 0.532 5.059 4.527 0.000 0.000 0.328 122 F C -0.202 175.774 175.800 0.293 0.000 1.136 122 F CA -1.075 57.053 58.000 0.214 0.000 0.930 122 F CB 1.600 40.725 39.000 0.207 0.000 1.166 122 F HN 0.184 nan 8.300 nan 0.000 0.436 123 V N 4.710 124.878 119.914 0.424 0.000 2.364 123 V HA 0.466 4.586 4.120 0.000 0.000 0.272 123 V C -0.408 175.953 176.094 0.446 0.000 1.036 123 V CA -0.659 61.892 62.300 0.418 0.000 0.880 123 V CB 1.380 33.408 31.823 0.342 0.000 0.991 123 V HN 0.509 nan 8.190 nan 0.000 0.460 124 V N 5.070 125.260 119.914 0.459 0.000 2.409 124 V HA 0.370 4.490 4.120 0.000 0.000 0.291 124 V C -0.105 176.053 176.094 0.107 0.000 1.020 124 V CA -0.942 61.550 62.300 0.319 0.000 0.848 124 V CB 1.807 33.867 31.823 0.394 0.000 0.990 124 V HN 1.015 nan 8.190 nan 0.000 0.430 125 D N 5.726 125.992 120.400 -0.223 0.000 2.398 125 D HA 0.233 4.873 4.640 0.000 0.000 0.247 125 D C -1.979 173.931 176.300 -0.650 0.000 1.227 125 D CA -2.044 51.347 54.000 -1.014 0.000 0.980 125 D CB 0.328 40.488 40.800 -1.067 0.000 1.106 125 D HN 0.208 nan 8.370 nan 0.000 0.493 126 P HA -0.117 nan 4.420 nan 0.000 0.221 126 P C 0.572 177.751 177.300 -0.202 0.000 1.145 126 P CA 1.367 64.242 63.100 -0.375 0.000 0.795 126 P CB 0.096 31.597 31.700 -0.332 0.000 0.775 127 Q N -1.682 117.995 119.800 -0.205 0.000 2.320 127 Q HA 0.336 4.676 4.340 0.000 0.000 0.201 127 Q C 1.323 177.275 176.000 -0.079 0.000 0.910 127 Q CA 0.627 56.362 55.803 -0.113 0.000 0.946 127 Q CB -0.698 27.982 28.738 -0.098 0.000 1.062 127 Q HN 0.166 nan 8.270 nan 0.000 0.503 128 G N 0.065 108.819 108.800 -0.076 0.000 2.148 128 G HA2 -0.222 3.738 3.960 0.000 0.000 0.254 128 G HA3 -0.222 3.738 3.960 0.000 0.000 0.254 128 G C -0.077 174.815 174.900 -0.013 0.000 0.981 128 G CA -0.173 44.918 45.100 -0.014 0.000 0.670 128 G HN 0.254 nan 8.290 nan 0.000 0.528 129 I N 1.303 121.852 120.570 -0.035 0.000 2.365 129 I HA 0.359 4.529 4.170 0.000 0.000 0.291 129 I C 1.187 177.342 176.117 0.064 0.000 1.004 129 I CA -1.482 59.818 61.300 -0.001 0.000 1.311 129 I CB 1.019 39.010 38.000 -0.015 0.000 1.401 129 I HN 0.022 nan 8.210 nan 0.000 0.491 130 I N 6.478 127.114 120.570 0.109 0.000 2.505 130 I HA -0.002 4.168 4.170 0.000 0.000 0.287 130 I C 1.252 177.485 176.117 0.194 0.000 1.104 130 I CA 0.051 61.477 61.300 0.211 0.000 1.387 130 I CB 0.527 38.684 38.000 0.262 0.000 1.404 130 I HN 0.540 nan 8.210 nan 0.000 0.528 131 Q N 5.248 125.190 119.800 0.235 0.000 2.378 131 Q HA 0.374 4.714 4.340 0.000 0.000 0.216 131 Q C 0.129 176.244 176.000 0.190 0.000 0.892 131 Q CA 0.175 56.107 55.803 0.216 0.000 0.931 131 Q CB 1.232 30.146 28.738 0.293 0.000 1.086 131 Q HN 0.765 nan 8.270 nan 0.000 0.528 132 A N 0.628 123.570 122.820 0.204 0.000 2.547 132 A HA 0.731 5.051 4.320 0.000 0.000 0.297 132 A C -1.239 176.398 177.584 0.089 0.000 1.056 132 A CA -0.552 51.565 52.037 0.134 0.000 0.688 132 A CB 1.271 20.347 19.000 0.127 0.000 1.282 132 A HN 0.113 nan 8.150 nan 0.000 0.400 133 I N 0.871 121.431 120.570 -0.016 0.000 2.647 133 I HA 0.561 4.731 4.170 0.000 0.000 0.295 133 I C -0.458 175.537 176.117 -0.203 0.000 1.078 133 I CA -0.347 60.823 61.300 -0.216 0.000 1.048 133 I CB 2.427 40.306 38.000 -0.203 0.000 1.239 133 I HN 0.839 nan 8.210 nan 0.000 0.421 134 E N 5.215 125.233 120.200 -0.303 0.000 2.290 134 E HA 0.688 5.038 4.350 0.000 0.000 0.274 134 E C -2.039 174.422 176.600 -0.232 0.000 0.889 134 E CA -0.571 55.715 56.400 -0.189 0.000 0.760 134 E CB 2.691 32.325 29.700 -0.111 0.000 1.206 134 E HN 0.367 nan 8.360 nan 0.000 0.419 135 V N 2.879 122.703 119.914 -0.151 0.000 2.623 135 V HA 0.523 4.643 4.120 0.000 0.000 0.304 135 V C -0.291 175.763 176.094 -0.066 0.000 1.054 135 V CA -0.666 61.560 62.300 -0.123 0.000 0.882 135 V CB 1.668 33.426 31.823 -0.108 0.000 1.002 135 V HN 0.858 nan 8.190 nan 0.000 0.424 136 T N 1.148 115.673 114.554 -0.048 0.000 2.906 136 T HA 0.882 5.232 4.350 0.000 0.000 0.295 136 T C 0.065 174.764 174.700 -0.001 0.000 1.075 136 T CA -0.223 61.866 62.100 -0.018 0.000 1.005 136 T CB 2.007 70.872 68.868 -0.004 0.000 1.136 136 T HN 1.228 nan 8.240 nan 0.000 0.498 137 A N 0.838 123.664 122.820 0.010 0.000 2.429 137 A HA 0.328 4.648 4.320 0.000 0.000 0.242 137 A C 1.520 179.126 177.584 0.038 0.000 1.088 137 A CA 0.360 52.410 52.037 0.021 0.000 0.784 137 A CB -0.535 18.477 19.000 0.021 0.000 1.038 137 A HN 1.183 nan 8.150 nan 0.000 0.501 138 E N 0.476 120.704 120.200 0.047 0.000 2.147 138 E HA -0.170 4.180 4.350 0.000 0.000 0.199 138 E C 1.445 178.096 176.600 0.085 0.000 1.005 138 E CA 2.149 58.591 56.400 0.071 0.000 0.810 138 E CB -0.359 29.383 29.700 0.071 0.000 0.736 138 E HN 0.736 nan 8.360 nan 0.000 0.460 139 G N -0.438 108.401 108.800 0.066 0.000 3.284 139 G HA2 0.231 4.191 3.960 0.000 0.000 0.236 139 G HA3 0.231 4.191 3.960 0.000 0.000 0.236 139 G C 0.139 175.077 174.900 0.063 0.000 1.158 139 G CA -0.373 44.767 45.100 0.068 0.000 0.774 139 G HN 0.156 nan 8.290 nan 0.000 0.545 140 I N 2.000 122.605 120.570 0.059 0.000 2.359 140 I HA 0.343 4.513 4.170 0.000 0.000 0.284 140 I C 0.891 177.047 176.117 0.065 0.000 1.018 140 I CA -0.897 60.435 61.300 0.053 0.000 1.173 140 I CB 1.538 39.559 38.000 0.036 0.000 1.326 140 I HN 0.020 nan 8.210 nan 0.000 0.462 141 G N 5.652 114.499 108.800 0.079 0.000 2.527 141 G HA2 0.393 4.353 3.960 0.000 0.000 0.248 141 G HA3 0.393 4.353 3.960 0.000 0.000 0.248 141 G C -0.024 174.929 174.900 0.089 0.000 1.231 141 G CA -0.426 44.734 45.100 0.099 0.000 0.838 141 G HN 0.553 nan 8.290 nan 0.000 0.570 142 R N -0.116 120.455 120.500 0.120 0.000 2.553 142 R HA 0.335 4.675 4.340 0.000 0.000 0.263 142 R C -0.695 175.672 176.300 0.112 0.000 1.066 142 R CA -0.621 55.547 56.100 0.114 0.000 1.135 142 R CB 1.031 31.422 30.300 0.153 0.000 1.148 142 R HN 0.502 nan 8.270 nan 0.000 0.558 143 D N 0.100 120.547 120.400 0.078 0.000 2.471 143 D HA 0.201 4.841 4.640 0.000 0.000 0.245 143 D C 0.275 176.569 176.300 -0.009 0.000 1.116 143 D CA -0.269 53.755 54.000 0.040 0.000 0.853 143 D CB 1.871 42.687 40.800 0.026 0.000 1.123 143 D HN 0.583 nan 8.370 nan 0.000 0.540 144 A N 2.960 125.734 122.820 -0.076 0.000 1.978 144 A HA -0.191 4.129 4.320 0.000 0.000 0.220 144 A C 2.107 179.445 177.584 -0.410 0.000 1.170 144 A CA 2.083 53.962 52.037 -0.262 0.000 0.636 144 A CB -0.402 18.351 19.000 -0.412 0.000 0.810 144 A HN 0.625 nan 8.150 nan 0.000 0.448 145 S N -0.236 115.279 115.700 -0.309 0.000 2.399 145 S HA -0.212 4.258 4.470 0.000 0.000 0.231 145 S C 1.601 176.147 174.600 -0.090 0.000 1.022 145 S CA 1.689 59.780 58.200 -0.182 0.000 0.983 145 S CB -0.482 62.715 63.200 -0.006 0.000 0.803 145 S HN 0.559 nan 8.310 nan 0.000 0.480 146 D N 0.899 121.266 120.400 -0.056 0.000 2.149 146 D HA -0.002 4.638 4.640 0.000 0.000 0.201 146 D C 1.856 178.149 176.300 -0.012 0.000 0.972 146 D CA 0.779 54.769 54.000 -0.017 0.000 0.835 146 D CB -0.332 40.469 40.800 0.001 0.000 0.966 146 D HN 0.337 nan 8.370 nan 0.000 0.476 147 L N 0.204 121.413 121.223 -0.023 0.000 2.042 147 L HA -0.100 4.240 4.340 0.000 0.000 0.210 147 L C 1.932 178.795 176.870 -0.012 0.000 1.076 147 L CA 1.578 56.420 54.840 0.004 0.000 0.749 147 L CB -0.576 41.492 42.059 0.015 0.000 0.893 147 L HN 0.154 nan 8.230 nan 0.000 0.432 148 L N -0.718 120.469 121.223 -0.061 0.000 2.141 148 L HA -0.163 4.177 4.340 0.000 0.000 0.209 148 L C 2.805 179.673 176.870 -0.003 0.000 1.094 148 L CA 1.346 56.163 54.840 -0.039 0.000 0.763 148 L CB -0.441 41.587 42.059 -0.053 0.000 0.908 148 L HN 0.316 nan 8.230 nan 0.000 0.437 149 R N 0.111 120.615 120.500 0.007 0.000 2.092 149 R HA -0.159 4.181 4.340 0.000 0.000 0.231 149 R C 2.185 178.534 176.300 0.081 0.000 1.119 149 R CA 1.291 57.414 56.100 0.040 0.000 0.970 149 R CB 0.067 30.385 30.300 0.030 0.000 0.864 149 R HN 0.270 nan 8.270 nan 0.000 0.440 150 K N 0.168 120.604 120.400 0.059 0.000 2.062 150 K HA -0.045 4.275 4.320 0.000 0.000 0.205 150 K C 2.090 178.718 176.600 0.047 0.000 1.051 150 K CA 1.352 57.682 56.287 0.070 0.000 0.941 150 K CB -0.077 32.464 32.500 0.068 0.000 0.719 150 K HN 0.153 nan 8.250 nan 0.000 0.440 151 I N 1.484 122.061 120.570 0.011 0.000 2.163 151 I HA -0.343 3.827 4.170 0.000 0.000 0.243 151 I C 2.110 178.133 176.117 -0.157 0.000 1.085 151 I CA 1.492 62.741 61.300 -0.085 0.000 1.347 151 I CB -0.183 37.771 38.000 -0.076 0.000 1.044 151 I HN 0.128 nan 8.210 nan 0.000 0.408 152 K N 0.656 121.036 120.400 -0.033 0.000 2.097 152 K HA -0.155 4.165 4.320 0.000 0.000 0.206 152 K C 2.217 178.919 176.600 0.170 0.000 1.049 152 K CA 1.501 57.822 56.287 0.057 0.000 0.933 152 K CB -0.254 32.325 32.500 0.131 0.000 0.717 152 K HN 0.343 nan 8.250 nan 0.000 0.442 153 A N 1.369 124.296 122.820 0.178 0.000 1.930 153 A HA -0.049 4.271 4.320 0.000 0.000 0.217 153 A C 2.343 179.932 177.584 0.008 0.000 1.175 153 A CA 1.630 53.722 52.037 0.090 0.000 0.627 153 A CB -0.536 18.539 19.000 0.124 0.000 0.815 153 A HN 0.317 nan 8.150 nan 0.000 0.443 154 A N -0.663 122.160 122.820 0.006 0.000 1.930 154 A HA -0.177 4.143 4.320 0.000 0.000 0.217 154 A C 2.117 179.700 177.584 -0.001 0.000 1.175 154 A CA 1.535 53.605 52.037 0.055 0.000 0.627 154 A CB -0.506 18.567 19.000 0.122 0.000 0.815 154 A HN 0.635 nan 8.150 nan 0.000 0.443 155 Q N -2.120 117.499 119.800 -0.300 0.000 2.119 155 Q HA -0.174 4.166 4.340 0.000 0.000 0.201 155 Q C 1.969 177.987 176.000 0.029 0.000 0.972 155 Q CA 1.616 57.247 55.803 -0.287 0.000 0.847 155 Q CB -0.300 28.150 28.738 -0.479 0.000 0.903 155 Q HN 0.833 nan 8.270 nan 0.000 0.433 156 Y N 1.203 121.481 120.300 -0.037 0.000 2.145 156 Y HA -0.248 4.302 4.550 0.000 0.000 0.286 156 Y C 2.219 178.162 175.900 0.072 0.000 1.145 156 Y CA 1.670 59.793 58.100 0.038 0.000 1.148 156 Y CB -0.143 38.170 38.460 -0.245 0.000 0.981 156 Y HN 0.016 nan 8.280 nan 0.000 0.507 157 V N -1.448 118.531 119.914 0.109 0.000 2.626 157 V HA -0.129 3.991 4.120 0.000 0.000 0.252 157 V C 2.245 178.366 176.094 0.046 0.000 1.067 157 V CA 1.528 63.866 62.300 0.065 0.000 1.081 157 V CB -1.749 30.111 31.823 0.062 0.000 0.686 157 V HN 0.418 nan 8.190 nan 0.000 0.468 158 A N 0.598 123.479 122.820 0.103 0.000 1.929 158 A HA 0.340 4.660 4.320 0.000 0.000 0.216 158 A C 2.291 179.871 177.584 -0.005 0.000 1.176 158 A CA 1.616 53.728 52.037 0.124 0.000 0.628 158 A CB -0.665 18.544 19.000 0.347 0.000 0.816 158 A HN 0.922 nan 8.150 nan 0.000 0.444 159 A N -1.738 121.009 122.820 -0.121 0.000 2.275 159 A HA 0.196 4.516 4.320 0.000 0.000 0.212 159 A C 0.593 177.723 177.584 -0.756 0.000 1.201 159 A CA 0.060 51.874 52.037 -0.371 0.000 0.843 159 A CB -0.137 18.621 19.000 -0.404 0.000 0.873 159 A HN 0.534 nan 8.150 nan 0.000 0.492 160 H N -0.030 118.880 119.070 -0.267 0.000 2.429 160 H HA 0.234 4.790 4.556 0.000 0.000 0.231 160 H C -3.017 172.229 175.328 -0.137 0.000 1.416 160 H CA -1.922 53.964 56.048 -0.269 0.000 1.443 160 H CB 0.140 29.571 29.762 -0.552 0.000 1.591 160 H HN 0.179 nan 8.280 nan 0.000 0.507 161 P HA 0.037 nan 4.420 nan 0.000 0.265 161 P C 1.197 178.507 177.300 0.017 0.000 1.193 161 P CA 1.307 64.404 63.100 -0.003 0.000 0.765 161 P CB 0.744 32.435 31.700 -0.017 0.000 0.823 162 G N 1.461 110.273 108.800 0.020 0.000 2.217 162 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 162 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 162 G C -0.030 174.889 174.900 0.032 0.000 0.990 162 G CA -0.266 44.849 45.100 0.024 0.000 0.627 162 G HN 0.556 nan 8.290 nan 0.000 0.522 163 E N -0.188 120.039 120.200 0.045 0.000 2.207 163 E HA 0.611 4.961 4.350 0.000 0.000 0.270 163 E C -0.061 176.558 176.600 0.031 0.000 0.927 163 E CA -0.453 55.980 56.400 0.056 0.000 0.799 163 E CB 2.759 32.531 29.700 0.121 0.000 1.172 163 E HN 0.775 nan 8.360 nan 0.000 0.404 164 V N -1.279 118.628 119.914 -0.012 0.000 2.876 164 V HA 0.517 4.638 4.120 0.000 0.000 0.312 164 V C -0.575 175.417 176.094 -0.169 0.000 1.085 164 V CA -1.024 61.241 62.300 -0.058 0.000 0.945 164 V CB 1.464 33.270 31.823 -0.027 0.000 1.017 164 V HN 0.771 nan 8.190 nan 0.000 0.428 165 C N 5.103 124.250 119.300 -0.255 0.000 2.303 165 C HA 0.659 5.119 4.460 0.000 0.000 0.341 165 C C -1.563 173.362 174.990 -0.108 0.000 1.244 165 C CA -0.419 58.348 59.018 -0.418 0.000 1.765 165 C CB -0.037 27.344 27.740 -0.598 0.000 2.379 165 C HN 0.873 nan 8.230 nan 0.000 0.530 166 P HA 0.314 nan 4.420 nan 0.000 0.274 166 P C -0.319 177.046 177.300 0.108 0.000 1.260 166 P CA -0.249 62.889 63.100 0.063 0.000 0.793 166 P CB 0.433 32.185 31.700 0.087 0.000 1.048 167 A N 0.612 123.479 122.820 0.078 0.000 2.531 167 A HA 0.106 4.426 4.320 0.000 0.000 0.236 167 A C 0.657 178.295 177.584 0.091 0.000 1.062 167 A CA 0.414 52.496 52.037 0.074 0.000 0.760 167 A CB -0.842 18.186 19.000 0.047 0.000 0.995 167 A HN 0.656 nan 8.150 nan 0.000 0.501 168 K N -0.728 119.723 120.400 0.084 0.000 3.529 168 K HA -0.213 4.107 4.320 0.000 0.000 0.313 168 K C -0.131 176.508 176.600 0.066 0.000 1.316 168 K CA 1.373 57.694 56.287 0.056 0.000 0.988 168 K CB -1.933 30.579 32.500 0.020 0.000 1.252 168 K HN 0.787 nan 8.250 nan 0.000 0.438 169 W N 2.665 123.933 121.300 -0.052 0.000 2.391 169 W HA -0.009 4.651 4.660 0.000 0.000 0.339 169 W C 0.162 176.628 176.519 -0.089 0.000 1.252 169 W CA 1.016 58.311 57.345 -0.084 0.000 1.304 169 W CB 0.444 29.839 29.460 -0.108 0.000 1.179 169 W HN -0.026 nan 8.180 nan 0.000 0.567 170 K N 3.875 123.578 120.400 -1.162 0.000 2.512 170 K HA 0.126 4.447 4.320 0.000 0.000 0.263 170 K C -0.729 174.833 176.600 -1.730 0.000 0.966 170 K CA -1.182 54.458 56.287 -1.078 0.000 0.851 170 K CB 1.588 33.779 32.500 -0.516 0.000 1.395 170 K HN 0.277 nan 8.250 nan 0.000 0.440 171 E N 1.083 120.642 120.200 -1.068 0.000 2.757 171 E HA -0.088 4.262 4.350 0.000 0.000 0.238 171 E C 0.738 177.031 176.600 -0.511 0.000 1.057 171 E CA 1.297 57.297 56.400 -0.667 0.000 0.952 171 E CB 0.206 29.764 29.700 -0.237 0.000 0.934 171 E HN 0.944 nan 8.360 nan 0.000 0.518 172 G N 3.882 112.421 108.800 -0.435 0.000 2.541 172 G HA2 -0.216 3.744 3.960 0.000 0.000 0.201 172 G HA3 -0.216 3.744 3.960 0.000 0.000 0.201 172 G C 0.214 174.977 174.900 -0.228 0.000 1.026 172 G CA -0.263 44.691 45.100 -0.244 0.000 0.687 172 G HN 0.479 nan 8.290 nan 0.000 0.492 173 E N 1.032 120.983 120.200 -0.416 0.000 2.392 173 E HA 0.540 4.890 4.350 0.000 0.000 0.256 173 E C 0.733 177.340 176.600 0.012 0.000 1.145 173 E CA -0.059 56.194 56.400 -0.244 0.000 0.929 173 E CB 0.770 30.255 29.700 -0.358 0.000 0.998 173 E HN 0.717 nan 8.360 nan 0.000 0.442 174 A N 1.337 124.198 122.820 0.068 0.000 2.407 174 A HA 0.282 4.602 4.320 0.000 0.000 0.248 174 A C 0.403 178.109 177.584 0.205 0.000 1.082 174 A CA -0.221 51.889 52.037 0.122 0.000 0.785 174 A CB 0.244 19.282 19.000 0.065 0.000 1.020 174 A HN 0.626 nan 8.150 nan 0.000 0.489 175 T N -0.143 114.478 114.554 0.112 0.000 2.889 175 T HA 0.743 5.093 4.350 0.000 0.000 0.278 175 T C -0.050 174.657 174.700 0.012 0.000 0.995 175 T CA -0.731 61.363 62.100 -0.010 0.000 0.966 175 T CB 0.479 69.260 68.868 -0.144 0.000 1.237 175 T HN 0.453 nan 8.240 nan 0.000 0.591 176 L N 0.089 121.303 121.223 -0.015 0.000 2.319 176 L HA 0.746 5.086 4.340 0.000 0.000 0.267 176 L C -0.275 176.603 176.870 0.012 0.000 1.011 176 L CA -1.554 53.290 54.840 0.006 0.000 0.818 176 L CB 1.997 44.057 42.059 0.002 0.000 1.316 176 L HN 0.949 nan 8.230 nan 0.000 0.432 177 A N 2.016 124.847 122.820 0.018 0.000 2.483 177 A HA 0.665 4.985 4.320 0.000 0.000 0.308 177 A C -2.526 175.069 177.584 0.017 0.000 1.291 177 A CA -1.372 50.678 52.037 0.022 0.000 0.774 177 A CB 0.167 19.183 19.000 0.027 0.000 1.134 177 A HN 0.371 nan 8.150 nan 0.000 0.471 178 P HA 0.164 nan 4.420 nan 0.000 0.262 178 P C 0.474 177.782 177.300 0.013 0.000 1.182 178 P CA 0.847 63.955 63.100 0.013 0.000 0.761 178 P CB 0.805 32.512 31.700 0.012 0.000 0.795 179 S N 2.137 117.844 115.700 0.012 0.000 3.407 179 S HA 0.308 4.778 4.470 0.000 0.000 0.315 179 S C 0.177 174.783 174.600 0.010 0.000 1.211 179 S CA -0.725 57.482 58.200 0.011 0.000 1.148 179 S CB 0.401 63.608 63.200 0.012 0.000 1.511 179 S HN 0.302 nan 8.310 nan 0.000 0.604 180 L N 0.497 121.725 121.223 0.009 0.000 2.537 180 L HA 0.410 4.750 4.340 0.000 0.000 0.224 180 L C 1.159 178.034 176.870 0.009 0.000 1.065 180 L CA 0.705 55.550 54.840 0.008 0.000 0.860 180 L CB -0.063 42.000 42.059 0.008 0.000 1.086 180 L HN 0.612 nan 8.230 nan 0.000 0.482 181 D N 0.300 120.706 120.400 0.009 0.000 2.103 181 D HA -0.101 4.539 4.640 0.000 0.000 0.199 181 D C 2.012 178.318 176.300 0.010 0.000 0.978 181 D CA 1.173 55.179 54.000 0.009 0.000 0.829 181 D CB -0.064 40.741 40.800 0.010 0.000 0.981 181 D HN 0.211 nan 8.370 nan 0.000 0.464 182 L N 0.831 122.061 121.223 0.011 0.000 2.651 182 L HA -0.041 4.299 4.340 0.000 0.000 0.236 182 L C -0.029 176.848 176.870 0.010 0.000 1.173 182 L CA -0.044 54.803 54.840 0.011 0.000 0.843 182 L CB -0.083 41.983 42.059 0.012 0.000 0.964 182 L HN -0.124 nan 8.230 nan 0.000 0.454 183 V N 0.771 120.690 119.914 0.009 0.000 2.397 183 V HA 0.207 4.327 4.120 0.000 0.000 0.262 183 V C 1.313 177.412 176.094 0.008 0.000 1.047 183 V CA 0.861 63.167 62.300 0.009 0.000 1.003 183 V CB 0.227 32.055 31.823 0.008 0.000 1.037 183 V HN 0.629 nan 8.190 nan 0.000 0.480 184 G N 4.513 113.318 108.800 0.008 0.000 2.179 184 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 184 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 184 G C 0.986 175.891 174.900 0.008 0.000 0.977 184 G CA 0.649 45.754 45.100 0.008 0.000 0.641 184 G HN 0.622 nan 8.290 nan 0.000 0.533 185 K N 0.029 120.434 120.400 0.009 0.000 1.991 185 K HA 0.276 4.596 4.320 0.000 0.000 0.208 185 K C 1.845 178.451 176.600 0.010 0.000 1.038 185 K CA 0.733 57.025 56.287 0.009 0.000 0.943 185 K CB -0.111 32.395 32.500 0.010 0.000 0.736 185 K HN 0.490 nan 8.250 nan 0.000 0.440 186 I N 0.000 120.577 120.570 0.011 0.000 2.984 186 I HA 0.000 4.170 4.170 0.000 0.000 0.288 186 I CA 0.000 61.307 61.300 0.012 0.000 1.566 186 I CB 0.000 38.008 38.000 0.014 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494