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 2al0_1_X DATA FIRST_RESID 0 DATA SEQUENCE MDcSTNISPK QGLDKAKYFS GKWYVTHFLD KDPQVTDQYc SSFTPRESDG DATA SEQUENCE TVKEALYHYN ANKKTSFYNI GEGKLESSGL QYTAKYKTVD KKKAVLKEAD DATA SEQUENCE EKNSYTLTVL EADDSSALVH IcLREGSKDL GDLYTVLTHQ KDAEPSAKVK DATA SEQUENCE SAVTQAGLQL SQFVGTKDLG cQYDDQFTSL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.307 176.300 0.011 0.000 1.140 0 M CA 0.000 55.306 55.300 0.010 0.000 0.988 0 M CB 0.000 32.606 32.600 0.010 0.000 1.302 1 D N 2.311 122.720 120.400 0.015 0.000 2.350 1 D HA 0.438 5.078 4.640 -0.000 0.000 0.245 1 D C -0.603 175.712 176.300 0.026 0.000 1.036 1 D CA -0.061 53.949 54.000 0.017 0.000 0.848 1 D CB 2.178 42.987 40.800 0.014 0.000 1.307 1 D HN 0.642 nan 8.370 nan 0.000 0.469 2 c N 1.021 119.639 118.600 0.030 0.000 2.689 2 c HA 0.146 4.716 4.570 -0.000 0.000 0.409 2 c C 1.100 175.217 174.090 0.044 0.000 1.293 2 c CA -0.248 56.114 56.329 0.055 0.000 2.136 2 c CB -0.068 42.484 42.510 0.070 0.000 2.719 2 c HN 0.480 nan 8.230 nan 0.000 0.644 3 S N 1.579 117.312 115.700 0.054 0.000 2.549 3 S HA 0.113 4.583 4.470 -0.000 0.000 0.286 3 S C 1.339 175.892 174.600 -0.077 0.000 1.314 3 S CA 0.048 58.241 58.200 -0.011 0.000 1.062 3 S CB 0.862 64.048 63.200 -0.023 0.000 0.865 3 S HN 0.956 nan 8.310 nan 0.000 0.498 4 T N -0.894 113.633 114.554 -0.045 0.000 3.031 4 T HA 0.034 4.384 4.350 -0.000 0.000 0.254 4 T C 0.770 175.435 174.700 -0.059 0.000 1.060 4 T CA 0.236 62.309 62.100 -0.044 0.000 1.135 4 T CB -0.262 68.595 68.868 -0.019 0.000 0.896 4 T HN 0.609 nan 8.240 nan 0.000 0.472 5 N N 1.587 120.253 118.700 -0.056 0.000 3.331 5 N HA 0.167 4.907 4.740 -0.000 0.000 0.303 5 N C -1.079 174.390 175.510 -0.068 0.000 1.326 5 N CA -0.254 52.769 53.050 -0.044 0.000 1.207 5 N CB -0.062 38.413 38.487 -0.019 0.000 1.477 5 N HN 0.238 nan 8.380 nan 0.000 0.541 6 I N 2.042 122.550 120.570 -0.103 0.000 2.439 6 I HA 0.207 4.377 4.170 -0.000 0.000 0.283 6 I C -0.292 175.776 176.117 -0.081 0.000 1.023 6 I CA -0.535 60.679 61.300 -0.143 0.000 1.100 6 I CB 1.006 38.806 38.000 -0.334 0.000 1.238 6 I HN 0.196 nan 8.210 nan 0.000 0.445 7 S N 7.275 122.944 115.700 -0.051 0.000 2.588 7 S HA 0.815 5.285 4.470 -0.000 0.000 0.275 7 S C -3.049 171.535 174.600 -0.027 0.000 1.130 7 S CA -1.369 56.812 58.200 -0.032 0.000 0.855 7 S CB 2.547 65.736 63.200 -0.019 0.000 1.116 7 S HN 0.340 nan 8.310 nan 0.000 0.472 8 P HA 0.231 nan 4.420 nan 0.000 0.274 8 P C -0.962 176.328 177.300 -0.016 0.000 1.231 8 P CA -0.480 62.602 63.100 -0.030 0.000 0.790 8 P CB 0.480 32.167 31.700 -0.022 0.000 0.951 9 K N 2.610 122.998 120.400 -0.020 0.000 2.412 9 K HA 0.028 4.348 4.320 -0.000 0.000 0.284 9 K C 0.111 176.714 176.600 0.005 0.000 1.046 9 K CA -0.044 56.239 56.287 -0.006 0.000 0.999 9 K CB 0.093 32.589 32.500 -0.007 0.000 0.941 9 K HN 0.354 nan 8.250 nan 0.000 0.474 10 Q N 1.916 121.722 119.800 0.011 0.000 2.373 10 Q HA 0.198 4.538 4.340 -0.000 0.000 0.255 10 Q C 0.864 176.878 176.000 0.024 0.000 0.980 10 Q CA 0.937 56.752 55.803 0.020 0.000 0.882 10 Q CB 1.097 29.846 28.738 0.018 0.000 1.249 10 Q HN 1.003 nan 8.270 nan 0.000 0.438 11 G N 1.290 110.110 108.800 0.033 0.000 2.176 11 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 11 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 11 G C -0.038 174.889 174.900 0.046 0.000 0.986 11 G CA -0.514 44.608 45.100 0.037 0.000 0.643 11 G HN 0.451 nan 8.290 nan 0.000 0.522 12 L N 1.344 122.595 121.223 0.047 0.000 2.416 12 L HA 0.322 4.662 4.340 -0.000 0.000 0.272 12 L C 0.244 177.168 176.870 0.090 0.000 1.161 12 L CA -0.482 54.393 54.840 0.058 0.000 0.845 12 L CB 0.686 42.766 42.059 0.036 0.000 1.119 12 L HN 0.096 nan 8.230 nan 0.000 0.464 13 D N 3.038 123.502 120.400 0.107 0.000 2.325 13 D HA 0.014 4.654 4.640 -0.000 0.000 0.251 13 D C 0.953 177.368 176.300 0.191 0.000 1.196 13 D CA -0.208 53.873 54.000 0.134 0.000 0.866 13 D CB 1.225 42.097 40.800 0.119 0.000 1.101 13 D HN 0.503 nan 8.370 nan 0.000 0.476 14 K N 3.145 123.689 120.400 0.240 0.000 2.283 14 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 14 K C 1.398 178.250 176.600 0.420 0.000 1.048 14 K CA 0.939 57.461 56.287 0.392 0.000 0.948 14 K CB 0.049 32.852 32.500 0.505 0.000 0.742 14 K HN 0.227 nan 8.250 nan 0.000 0.458 15 A N 1.924 124.908 122.820 0.272 0.000 2.015 15 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 15 A C 1.794 179.499 177.584 0.202 0.000 1.163 15 A CA 1.229 53.396 52.037 0.216 0.000 0.646 15 A CB -0.247 18.835 19.000 0.137 0.000 0.806 15 A HN 0.370 nan 8.150 nan 0.000 0.448 16 K N -2.140 118.391 120.400 0.218 0.000 2.167 16 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 16 K C 1.861 178.677 176.600 0.360 0.000 1.052 16 K CA 1.266 57.702 56.287 0.248 0.000 0.956 16 K CB -0.195 32.442 32.500 0.228 0.000 0.735 16 K HN 0.602 nan 8.250 nan 0.000 0.451 17 Y N 0.313 120.727 120.300 0.189 0.000 2.231 17 Y HA 0.012 4.562 4.550 -0.000 0.000 0.294 17 Y C 0.438 176.426 175.900 0.147 0.000 1.120 17 Y CA 0.722 58.906 58.100 0.140 0.000 1.141 17 Y CB 0.222 38.551 38.460 -0.218 0.000 1.022 17 Y HN -0.188 nan 8.280 nan 0.000 0.523 18 F N 1.960 122.008 119.950 0.164 0.000 2.640 18 F HA 0.308 4.835 4.527 -0.000 0.000 0.354 18 F C 0.166 175.950 175.800 -0.027 0.000 1.213 18 F CA -0.101 57.916 58.000 0.028 0.000 1.314 18 F CB -0.385 38.681 39.000 0.111 0.000 1.679 18 F HN -0.037 nan 8.300 nan 0.000 0.622 19 S N -0.646 115.052 115.700 -0.003 0.000 2.550 19 S HA 0.798 5.268 4.470 -0.000 0.000 0.270 19 S C -0.005 174.359 174.600 -0.393 0.000 1.145 19 S CA -0.362 57.758 58.200 -0.134 0.000 0.852 19 S CB 1.458 64.603 63.200 -0.092 0.000 1.119 19 S HN 1.051 nan 8.310 nan 0.000 0.465 20 G N 2.436 110.982 108.800 -0.423 0.000 2.578 20 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.284 20 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.284 20 G C -0.404 174.196 174.900 -0.501 0.000 1.283 20 G CA 0.641 45.416 45.100 -0.541 0.000 0.944 20 G HN 1.589 nan 8.290 nan 0.000 0.558 21 K N -1.538 118.556 120.400 -0.510 0.000 2.400 21 K HA 0.702 5.022 4.320 -0.000 0.000 0.246 21 K C -1.361 174.828 176.600 -0.685 0.000 0.995 21 K CA -1.261 54.692 56.287 -0.557 0.000 0.840 21 K CB 1.794 34.040 32.500 -0.423 0.000 1.293 21 K HN 0.576 nan 8.250 nan 0.000 0.445 22 W N 0.562 121.545 121.300 -0.529 0.000 2.666 22 W HA 0.427 5.087 4.660 -0.000 0.000 0.334 22 W C -1.087 175.113 176.519 -0.532 0.000 1.051 22 W CA -0.740 56.313 57.345 -0.487 0.000 1.224 22 W CB 1.398 30.421 29.460 -0.728 0.000 1.405 22 W HN 0.409 nan 8.180 nan 0.000 0.513 23 Y N 1.270 121.640 120.300 0.116 0.000 2.376 23 Y HA 0.472 5.022 4.550 -0.000 0.000 0.340 23 Y C 0.070 176.069 175.900 0.164 0.000 0.965 23 Y CA -1.408 56.710 58.100 0.029 0.000 1.078 23 Y CB 1.273 39.631 38.460 -0.170 0.000 1.193 23 Y HN -0.048 nan 8.280 nan 0.000 0.452 24 V N 2.983 123.105 119.914 0.345 0.000 2.427 24 V HA 0.015 4.135 4.120 -0.000 0.000 0.268 24 V C 0.902 177.179 176.094 0.305 0.000 1.046 24 V CA 0.441 62.934 62.300 0.323 0.000 0.970 24 V CB 0.633 32.639 31.823 0.306 0.000 1.001 24 V HN 1.083 nan 8.190 nan 0.000 0.476 25 T N 1.203 115.914 114.554 0.262 0.000 3.035 25 T HA 0.096 4.446 4.350 -0.000 0.000 0.259 25 T C 0.429 175.035 174.700 -0.156 0.000 1.078 25 T CA 0.539 62.702 62.100 0.105 0.000 1.132 25 T CB -0.030 68.939 68.868 0.167 0.000 0.900 25 T HN 0.693 nan 8.240 nan 0.000 0.480 26 H N 0.322 119.537 119.070 0.241 0.000 3.029 26 H HA 0.551 5.107 4.556 -0.000 0.000 0.358 26 H C -1.377 174.269 175.328 0.530 0.000 1.129 26 H CA -1.442 54.768 56.048 0.270 0.000 1.230 26 H CB 1.336 31.158 29.762 0.100 0.000 1.827 26 H HN 0.364 nan 8.280 nan 0.000 0.530 27 F N 1.190 121.436 119.950 0.494 0.000 2.576 27 F HA 0.678 5.205 4.527 -0.000 0.000 0.313 27 F C -1.904 173.913 175.800 0.028 0.000 1.078 27 F CA -1.383 56.804 58.000 0.311 0.000 0.921 27 F CB 1.294 40.392 39.000 0.164 0.000 1.232 27 F HN 0.372 nan 8.300 nan 0.000 0.459 28 L N 3.653 124.802 121.223 -0.124 0.000 2.345 28 L HA 0.475 4.815 4.340 -0.000 0.000 0.274 28 L C -1.366 175.510 176.870 0.010 0.000 0.999 28 L CA -0.124 54.471 54.840 -0.407 0.000 0.849 28 L CB 0.852 42.227 42.059 -1.139 0.000 1.220 28 L HN 0.776 nan 8.230 nan 0.000 0.422 29 D N 3.676 124.158 120.400 0.137 0.000 2.329 29 D HA 0.152 4.792 4.640 -0.000 0.000 0.232 29 D C 0.792 177.136 176.300 0.073 0.000 1.088 29 D CA -0.158 53.927 54.000 0.141 0.000 0.835 29 D CB 1.687 42.624 40.800 0.228 0.000 1.078 29 D HN 0.613 nan 8.370 nan 0.000 0.495 30 K N 2.439 122.871 120.400 0.054 0.000 2.032 30 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 30 K C -0.095 176.527 176.600 0.036 0.000 1.048 30 K CA 1.242 57.557 56.287 0.046 0.000 0.927 30 K CB 0.244 32.776 32.500 0.053 0.000 0.712 30 K HN 0.341 nan 8.250 nan 0.000 0.441 31 D N -0.121 120.300 120.400 0.035 0.000 2.584 31 D HA 0.230 4.870 4.640 -0.000 0.000 0.238 31 D C -2.802 173.515 176.300 0.028 0.000 1.302 31 D CA -1.536 52.481 54.000 0.029 0.000 0.884 31 D CB 1.033 41.845 40.800 0.020 0.000 1.456 31 D HN -0.095 nan 8.370 nan 0.000 0.528 32 P HA 0.088 nan 4.420 nan 0.000 0.265 32 P C 0.895 178.211 177.300 0.027 0.000 1.193 32 P CA 0.012 63.140 63.100 0.046 0.000 0.765 32 P CB 0.919 32.666 31.700 0.077 0.000 0.823 33 Q N 0.785 120.592 119.800 0.013 0.000 2.084 33 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 33 Q C 0.872 176.880 176.000 0.012 0.000 0.978 33 Q CA 1.268 57.071 55.803 -0.000 0.000 0.844 33 Q CB -0.022 28.700 28.738 -0.025 0.000 0.898 33 Q HN 0.500 nan 8.270 nan 0.000 0.426 34 V N -5.017 114.919 119.914 0.035 0.000 3.155 34 V HA 0.356 4.476 4.120 -0.000 0.000 0.313 34 V C 0.358 176.483 176.094 0.052 0.000 1.162 34 V CA -0.591 61.734 62.300 0.042 0.000 1.048 34 V CB 1.560 33.422 31.823 0.065 0.000 1.092 34 V HN -0.152 nan 8.190 nan 0.000 0.447 35 T N -0.506 114.067 114.554 0.033 0.000 3.044 35 T HA 0.156 4.506 4.350 -0.000 0.000 0.250 35 T C 0.402 175.110 174.700 0.014 0.000 1.081 35 T CA 0.121 62.239 62.100 0.031 0.000 1.040 35 T CB -0.578 68.300 68.868 0.017 0.000 0.962 35 T HN 0.863 nan 8.240 nan 0.000 0.506 36 D N 2.736 123.125 120.400 -0.018 0.000 2.472 36 D HA 0.096 4.736 4.640 -0.000 0.000 0.237 36 D C 0.244 176.480 176.300 -0.107 0.000 1.141 36 D CA 0.643 54.572 54.000 -0.119 0.000 0.875 36 D CB 0.578 41.241 40.800 -0.229 0.000 1.192 36 D HN 0.448 nan 8.370 nan 0.000 0.450 37 Q N 1.104 120.813 119.800 -0.151 0.000 2.245 37 Q HA 0.422 4.762 4.340 -0.000 0.000 0.256 37 Q C -0.885 174.978 176.000 -0.228 0.000 0.942 37 Q CA -0.630 55.158 55.803 -0.024 0.000 0.896 37 Q CB 1.447 30.260 28.738 0.125 0.000 1.272 37 Q HN 0.429 nan 8.270 nan 0.000 0.442 38 Y N -0.326 119.912 120.300 -0.104 0.000 2.524 38 Y HA 0.378 4.928 4.550 -0.000 0.000 0.344 38 Y C -0.252 175.595 175.900 -0.087 0.000 1.012 38 Y CA -0.759 57.259 58.100 -0.136 0.000 1.068 38 Y CB 1.542 39.903 38.460 -0.165 0.000 1.249 38 Y HN 0.609 nan 8.280 nan 0.000 0.468 39 c N 0.993 119.698 118.600 0.174 0.000 2.365 39 c HA 0.796 5.366 4.570 -0.000 0.000 0.349 39 c C 0.117 174.283 174.090 0.128 0.000 1.191 39 c CA -0.679 55.772 56.329 0.204 0.000 2.114 39 c CB 1.114 43.740 42.510 0.195 0.000 2.367 39 c HN 0.764 nan 8.230 nan 0.000 0.530 40 S N 0.734 116.567 115.700 0.221 0.000 2.541 40 S HA 0.768 5.238 4.470 -0.000 0.000 0.271 40 S C -1.080 173.735 174.600 0.358 0.000 1.133 40 S CA -0.218 58.043 58.200 0.101 0.000 0.876 40 S CB 1.662 64.706 63.200 -0.261 0.000 1.105 40 S HN 0.954 nan 8.310 nan 0.000 0.470 41 S N 2.522 118.440 115.700 0.364 0.000 2.564 41 S HA 0.935 5.405 4.470 -0.000 0.000 0.274 41 S C -1.599 173.182 174.600 0.302 0.000 1.124 41 S CA -0.641 57.654 58.200 0.159 0.000 0.869 41 S CB 0.947 64.016 63.200 -0.219 0.000 1.105 41 S HN 1.059 nan 8.310 nan 0.000 0.472 42 F N -0.197 119.752 119.950 -0.003 0.000 2.713 42 F HA 0.746 5.273 4.527 0.000 0.000 0.311 42 F C -1.176 174.664 175.800 0.067 0.000 1.141 42 F CA -0.679 57.377 58.000 0.093 0.000 0.939 42 F CB 1.381 40.463 39.000 0.137 0.000 1.325 42 F HN 0.344 nan 8.300 nan 0.000 0.453 43 T N 3.388 118.019 114.554 0.129 0.000 3.009 43 T HA 0.459 4.809 4.350 -0.000 0.000 0.346 43 T C -3.086 171.698 174.700 0.140 0.000 1.092 43 T CA -1.087 60.994 62.100 -0.033 0.000 1.080 43 T CB 1.405 70.234 68.868 -0.064 0.000 1.037 43 T HN 0.476 nan 8.240 nan 0.000 0.487 44 P HA 0.585 nan 4.420 nan 0.000 0.300 44 P C -0.805 176.704 177.300 0.347 0.000 1.326 44 P CA -0.896 62.430 63.100 0.376 0.000 0.844 44 P CB 1.373 33.374 31.700 0.503 0.000 0.992 45 R N 1.698 122.347 120.500 0.248 0.000 2.795 45 R HA 0.592 4.932 4.340 -0.000 0.000 0.275 45 R C -0.362 175.780 176.300 -0.264 0.000 0.981 45 R CA -0.658 55.473 56.100 0.052 0.000 0.917 45 R CB 2.313 32.612 30.300 -0.003 0.000 1.202 45 R HN 0.541 nan 8.270 nan 0.000 0.469 46 E N 0.690 120.588 120.200 -0.502 0.000 2.340 46 E HA 0.402 4.752 4.350 -0.000 0.000 0.273 46 E C -1.633 174.765 176.600 -0.337 0.000 0.891 46 E CA -0.265 55.747 56.400 -0.647 0.000 0.757 46 E CB 2.320 31.211 29.700 -1.348 0.000 1.231 46 E HN 0.415 nan 8.360 nan 0.000 0.439 47 S N 3.362 118.918 115.700 -0.241 0.000 2.706 47 S HA 0.330 4.800 4.470 -0.000 0.000 0.270 47 S C -1.208 173.326 174.600 -0.109 0.000 1.163 47 S CA -0.356 57.760 58.200 -0.141 0.000 1.042 47 S CB 0.334 63.473 63.200 -0.101 0.000 1.079 47 S HN 0.588 nan 8.310 nan 0.000 0.474 48 D N 3.328 123.678 120.400 -0.084 0.000 2.837 48 D HA -0.161 4.479 4.640 -0.000 0.000 0.230 48 D C 0.990 177.259 176.300 -0.053 0.000 1.152 48 D CA 2.242 56.210 54.000 -0.054 0.000 0.736 48 D CB -1.459 39.316 40.800 -0.041 0.000 1.084 48 D HN 1.525 nan 8.370 nan 0.000 0.429 49 G N -1.888 106.868 108.800 -0.073 0.000 2.175 49 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 49 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 49 G C 0.420 175.272 174.900 -0.080 0.000 0.982 49 G CA 0.427 45.493 45.100 -0.056 0.000 0.641 49 G HN 0.517 nan 8.290 nan 0.000 0.527 50 T N 1.257 115.743 114.554 -0.113 0.000 2.758 50 T HA 0.576 4.926 4.350 -0.000 0.000 0.285 50 T C 0.213 174.797 174.700 -0.193 0.000 0.981 50 T CA -0.307 61.724 62.100 -0.116 0.000 0.965 50 T CB 2.337 71.158 68.868 -0.078 0.000 0.927 50 T HN 0.395 nan 8.240 nan 0.000 0.448 51 V N 4.051 123.830 119.914 -0.224 0.000 2.481 51 V HA 0.627 4.747 4.120 -0.000 0.000 0.286 51 V C 0.055 176.076 176.094 -0.122 0.000 1.042 51 V CA -0.683 61.446 62.300 -0.285 0.000 0.928 51 V CB 1.563 33.038 31.823 -0.580 0.000 0.986 51 V HN 0.693 nan 8.190 nan 0.000 0.462 52 K N 4.357 124.729 120.400 -0.047 0.000 2.507 52 K HA 0.574 4.894 4.320 -0.000 0.000 0.251 52 K C -0.980 175.696 176.600 0.127 0.000 0.943 52 K CA -0.437 55.877 56.287 0.044 0.000 0.794 52 K CB 1.671 34.180 32.500 0.015 0.000 1.188 52 K HN 0.886 nan 8.250 nan 0.000 0.428 53 E N 2.861 123.189 120.200 0.214 0.000 2.290 53 E HA 0.621 4.971 4.350 -0.000 0.000 0.274 53 E C -1.290 175.492 176.600 0.302 0.000 0.889 53 E CA -1.340 55.241 56.400 0.302 0.000 0.760 53 E CB 1.751 31.743 29.700 0.487 0.000 1.206 53 E HN 0.521 nan 8.360 nan 0.000 0.419 54 A N 3.489 126.457 122.820 0.247 0.000 2.362 54 A HA 0.482 4.802 4.320 -0.000 0.000 0.276 54 A C -0.841 177.025 177.584 0.470 0.000 1.153 54 A CA -0.573 51.620 52.037 0.260 0.000 0.813 54 A CB 0.413 19.365 19.000 -0.080 0.000 1.081 54 A HN 0.484 nan 8.150 nan 0.000 0.507 55 L N 3.105 124.678 121.223 0.584 0.000 2.362 55 L HA 0.665 5.005 4.340 -0.000 0.000 0.275 55 L C -1.195 175.943 176.870 0.447 0.000 0.998 55 L CA -0.606 54.502 54.840 0.446 0.000 0.820 55 L CB 1.537 43.737 42.059 0.235 0.000 1.270 55 L HN 0.639 nan 8.230 nan 0.000 0.415 56 Y N 3.606 123.979 120.300 0.122 0.000 2.391 56 Y HA 0.632 5.182 4.550 0.000 0.000 0.341 56 Y C -1.338 174.383 175.900 -0.299 0.000 0.965 56 Y CA -0.485 57.548 58.100 -0.112 0.000 1.067 56 Y CB 1.218 39.708 38.460 0.050 0.000 1.199 56 Y HN 0.771 nan 8.280 nan 0.000 0.450 57 H N 4.773 123.112 119.070 -1.218 0.000 2.538 57 H HA 0.339 4.895 4.556 0.000 0.000 0.353 57 H C -1.889 172.752 175.328 -1.144 0.000 1.109 57 H CA -0.649 54.718 56.048 -1.134 0.000 1.192 57 H CB 1.503 30.241 29.762 -1.707 0.000 1.555 57 H HN 0.649 nan 8.280 nan 0.000 0.518 58 Y N 3.027 122.986 120.300 -0.570 0.000 2.328 58 Y HA 0.260 4.810 4.550 0.000 0.000 0.333 58 Y C -0.564 175.227 175.900 -0.181 0.000 0.958 58 Y CA -1.068 56.804 58.100 -0.379 0.000 1.167 58 Y CB 0.847 39.147 38.460 -0.267 0.000 1.151 58 Y HN 0.614 nan 8.280 nan 0.000 0.470 59 N N 4.668 122.951 118.700 -0.694 0.000 2.405 59 N HA 0.132 4.872 4.740 -0.000 0.000 0.260 59 N C 0.463 175.370 175.510 -1.005 0.000 1.152 59 N CA 0.725 53.166 53.050 -1.015 0.000 0.948 59 N CB 1.521 39.579 38.487 -0.715 0.000 1.111 59 N HN 0.917 nan 8.380 nan 0.000 0.485 60 A N 4.329 126.735 122.820 -0.690 0.000 2.016 60 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 60 A C 1.753 179.163 177.584 -0.289 0.000 1.162 60 A CA 0.929 52.725 52.037 -0.402 0.000 0.662 60 A CB -0.147 18.794 19.000 -0.097 0.000 0.812 60 A HN 0.711 nan 8.150 nan 0.000 0.450 61 N N 0.077 118.592 118.700 -0.308 0.000 2.109 61 N HA -0.054 4.686 4.740 -0.000 0.000 0.188 61 N C 1.522 176.916 175.510 -0.194 0.000 1.034 61 N CA 1.328 54.257 53.050 -0.201 0.000 0.846 61 N CB -0.058 38.321 38.487 -0.181 0.000 1.010 61 N HN 0.275 nan 8.380 nan 0.000 0.425 62 K N 0.584 120.829 120.400 -0.258 0.000 2.356 62 K HA 0.159 4.479 4.320 -0.000 0.000 0.195 62 K C -0.234 176.248 176.600 -0.196 0.000 1.037 62 K CA 0.195 56.368 56.287 -0.191 0.000 1.014 62 K CB 0.461 32.860 32.500 -0.168 0.000 0.815 62 K HN 0.147 nan 8.250 nan 0.000 0.507 63 K N 1.474 121.664 120.400 -0.351 0.000 3.161 63 K HA -0.138 4.182 4.320 -0.000 0.000 0.270 63 K C -0.224 176.293 176.600 -0.138 0.000 1.115 63 K CA 0.884 56.999 56.287 -0.287 0.000 0.789 63 K CB -2.122 30.373 32.500 -0.008 0.000 1.256 63 K HN 0.470 nan 8.250 nan 0.000 0.492 64 T N -2.755 111.649 114.554 -0.251 0.000 2.888 64 T HA 0.765 5.115 4.350 -0.000 0.000 0.288 64 T C -0.215 174.420 174.700 -0.108 0.000 1.063 64 T CA -0.286 61.772 62.100 -0.071 0.000 1.010 64 T CB 2.278 71.126 68.868 -0.034 0.000 1.214 64 T HN 0.275 nan 8.240 nan 0.000 0.533 65 S N 0.187 115.862 115.700 -0.043 0.000 2.541 65 S HA 0.821 5.291 4.470 -0.000 0.000 0.271 65 S C -1.107 173.280 174.600 -0.355 0.000 1.133 65 S CA -1.082 56.951 58.200 -0.278 0.000 0.876 65 S CB 1.279 64.326 63.200 -0.256 0.000 1.105 65 S HN 1.155 nan 8.310 nan 0.000 0.470 66 F N -0.716 118.852 119.950 -0.637 0.000 2.620 66 F HA 0.928 5.455 4.527 0.000 0.000 0.320 66 F C -1.904 173.429 175.800 -0.778 0.000 1.069 66 F CA -1.575 56.087 58.000 -0.563 0.000 0.953 66 F CB 0.814 39.666 39.000 -0.248 0.000 1.322 66 F HN 0.606 nan 8.300 nan 0.000 0.479 67 Y N 0.273 120.650 120.300 0.130 0.000 2.492 67 Y HA 0.605 5.155 4.550 -0.000 0.000 0.346 67 Y C -0.969 175.053 175.900 0.204 0.000 0.997 67 Y CA -0.965 57.109 58.100 -0.044 0.000 1.025 67 Y CB 2.276 40.535 38.460 -0.336 0.000 1.263 67 Y HN 0.715 nan 8.280 nan 0.000 0.454 68 N N 1.366 120.324 118.700 0.429 0.000 2.525 68 N HA 0.708 5.448 4.740 -0.000 0.000 0.270 68 N C -1.911 173.873 175.510 0.457 0.000 1.321 68 N CA -0.750 52.544 53.050 0.407 0.000 0.797 68 N CB 2.408 41.078 38.487 0.306 0.000 1.529 68 N HN 0.470 nan 8.380 nan 0.000 0.491 69 I N 0.662 121.466 120.570 0.391 0.000 2.439 69 I HA 0.485 4.655 4.170 -0.000 0.000 0.285 69 I C 0.086 176.415 176.117 0.354 0.000 1.021 69 I CA -0.567 60.937 61.300 0.339 0.000 1.091 69 I CB 1.744 39.897 38.000 0.255 0.000 1.242 69 I HN 0.551 nan 8.210 nan 0.000 0.439 70 G N 4.386 113.418 108.800 0.386 0.000 2.389 70 G HA2 0.582 4.542 3.960 -0.000 0.000 0.317 70 G HA3 0.582 4.542 3.960 -0.000 0.000 0.317 70 G C -1.099 173.949 174.900 0.247 0.000 1.137 70 G CA -0.205 45.144 45.100 0.415 0.000 0.870 70 G HN 0.630 nan 8.290 nan 0.000 0.496 71 E N 0.297 120.589 120.200 0.155 0.000 2.290 71 E HA 0.612 4.962 4.350 -0.000 0.000 0.274 71 E C -0.328 176.288 176.600 0.027 0.000 0.889 71 E CA -0.761 55.682 56.400 0.072 0.000 0.760 71 E CB 1.908 31.641 29.700 0.056 0.000 1.206 71 E HN 0.839 nan 8.360 nan 0.000 0.419 72 G N 2.654 111.452 108.800 -0.002 0.000 2.600 72 G HA2 0.361 4.321 3.960 -0.000 0.000 0.293 72 G HA3 0.361 4.321 3.960 -0.000 0.000 0.293 72 G C -1.510 173.383 174.900 -0.011 0.000 1.408 72 G CA -0.727 44.380 45.100 0.012 0.000 0.782 72 G HN 0.266 nan 8.290 nan 0.000 0.482 73 K N 0.494 120.912 120.400 0.029 0.000 2.164 73 K HA 0.441 4.761 4.320 -0.000 0.000 0.258 73 K C -0.159 176.495 176.600 0.090 0.000 0.951 73 K CA -0.683 55.619 56.287 0.026 0.000 0.844 73 K CB 2.469 34.982 32.500 0.021 0.000 1.099 73 K HN 0.350 nan 8.250 nan 0.000 0.435 74 L N 3.122 124.393 121.223 0.081 0.000 2.455 74 L HA 0.010 4.350 4.340 -0.000 0.000 0.272 74 L C 1.159 178.096 176.870 0.112 0.000 1.174 74 L CA 0.213 55.142 54.840 0.148 0.000 0.869 74 L CB 0.208 42.342 42.059 0.124 0.000 1.130 74 L HN 0.374 nan 8.230 nan 0.000 0.474 75 E N 1.280 121.553 120.200 0.122 0.000 2.391 75 E HA 0.011 4.361 4.350 -0.000 0.000 0.255 75 E C 1.011 177.652 176.600 0.069 0.000 1.187 75 E CA 0.178 56.624 56.400 0.078 0.000 0.941 75 E CB 0.940 30.680 29.700 0.067 0.000 1.010 75 E HN 0.661 nan 8.360 nan 0.000 0.458 76 S N -0.580 115.149 115.700 0.049 0.000 2.555 76 S HA -0.112 4.358 4.470 -0.000 0.000 0.230 76 S C 1.646 176.271 174.600 0.042 0.000 0.978 76 S CA 0.910 59.136 58.200 0.042 0.000 0.934 76 S CB -0.171 63.047 63.200 0.031 0.000 0.766 76 S HN 0.428 nan 8.310 nan 0.000 0.533 77 S N 0.737 116.463 115.700 0.042 0.000 2.428 77 S HA 0.470 4.940 4.470 -0.000 0.000 0.230 77 S C 1.334 175.959 174.600 0.042 0.000 1.014 77 S CA 0.456 58.677 58.200 0.035 0.000 0.957 77 S CB -0.621 62.595 63.200 0.027 0.000 0.784 77 S HN 1.244 nan 8.310 nan 0.000 0.499 78 G N 1.005 109.842 108.800 0.062 0.000 2.233 78 G HA2 0.029 3.989 3.960 -0.000 0.000 0.162 78 G HA3 0.029 3.989 3.960 -0.000 0.000 0.162 78 G C -1.166 173.802 174.900 0.112 0.000 1.327 78 G CA -0.550 44.596 45.100 0.076 0.000 1.187 78 G HN 0.336 nan 8.290 nan 0.000 0.479 79 L N 2.114 123.392 121.223 0.091 0.000 2.384 79 L HA 0.482 4.822 4.340 -0.000 0.000 0.258 79 L C 0.392 177.297 176.870 0.058 0.000 1.266 79 L CA 0.307 55.215 54.840 0.113 0.000 1.162 79 L CB 0.066 42.111 42.059 -0.022 0.000 1.375 79 L HN 0.580 nan 8.230 nan 0.000 0.420 80 Q N 3.026 122.917 119.800 0.151 0.000 2.284 80 Q HA 0.459 4.799 4.340 -0.000 0.000 0.269 80 Q C -1.819 174.306 176.000 0.208 0.000 1.026 80 Q CA -0.725 55.110 55.803 0.054 0.000 0.831 80 Q CB 2.230 30.978 28.738 0.017 0.000 1.322 80 Q HN 0.381 nan 8.270 nan 0.000 0.419 81 Y N -1.259 119.072 120.300 0.052 0.000 2.544 81 Y HA 0.630 5.180 4.550 -0.000 0.000 0.342 81 Y C -1.072 174.816 175.900 -0.019 0.000 1.062 81 Y CA -1.087 57.036 58.100 0.038 0.000 1.023 81 Y CB 1.747 40.259 38.460 0.086 0.000 1.308 81 Y HN 0.298 nan 8.280 nan 0.000 0.457 82 T N 2.726 117.338 114.554 0.096 0.000 2.749 82 T HA 0.733 5.083 4.350 -0.000 0.000 0.287 82 T C -0.283 174.390 174.700 -0.044 0.000 0.970 82 T CA -0.384 61.701 62.100 -0.025 0.000 0.980 82 T CB 0.728 69.587 68.868 -0.016 0.000 0.924 82 T HN 0.881 nan 8.240 nan 0.000 0.456 83 A N 4.184 126.849 122.820 -0.258 0.000 2.330 83 A HA 0.667 4.987 4.320 -0.000 0.000 0.327 83 A C 0.234 177.698 177.584 -0.200 0.000 1.155 83 A CA -1.017 50.855 52.037 -0.275 0.000 0.803 83 A CB 0.716 19.417 19.000 -0.497 0.000 1.208 83 A HN 0.845 nan 8.150 nan 0.000 0.477 84 K N 0.898 121.274 120.400 -0.039 0.000 2.090 84 K HA 0.665 4.985 4.320 -0.000 0.000 0.250 84 K C -1.091 175.595 176.600 0.143 0.000 1.004 84 K CA -0.365 55.922 56.287 0.000 0.000 0.919 84 K CB 0.809 33.276 32.500 -0.055 0.000 1.045 84 K HN 0.790 nan 8.250 nan 0.000 0.471 85 Y N -2.041 118.317 120.300 0.096 0.000 2.513 85 Y HA 0.469 5.019 4.550 0.000 0.000 0.340 85 Y C -1.350 174.625 175.900 0.124 0.000 1.055 85 Y CA -1.367 56.832 58.100 0.164 0.000 1.020 85 Y CB 1.463 40.103 38.460 0.299 0.000 1.301 85 Y HN 0.468 nan 8.280 nan 0.000 0.453 86 K N 1.672 122.229 120.400 0.261 0.000 2.098 86 K HA 0.553 4.873 4.320 -0.000 0.000 0.258 86 K C -0.305 176.465 176.600 0.283 0.000 0.973 86 K CA -0.828 55.572 56.287 0.187 0.000 0.898 86 K CB 1.510 34.106 32.500 0.161 0.000 1.057 86 K HN 0.852 nan 8.250 nan 0.000 0.447 87 T N -1.663 113.018 114.554 0.211 0.000 2.907 87 T HA 0.559 4.909 4.350 -0.000 0.000 0.284 87 T C 0.011 174.831 174.700 0.199 0.000 1.004 87 T CA -0.806 61.427 62.100 0.220 0.000 1.063 87 T CB 0.935 69.892 68.868 0.147 0.000 0.992 87 T HN 0.424 nan 8.240 nan 0.000 0.483 88 V N -0.110 119.952 119.914 0.246 0.000 3.130 88 V HA 0.778 4.898 4.120 -0.000 0.000 0.310 88 V C -0.729 175.483 176.094 0.197 0.000 1.158 88 V CA -1.227 61.203 62.300 0.216 0.000 1.029 88 V CB 1.844 33.828 31.823 0.268 0.000 1.057 88 V HN 1.095 nan 8.190 nan 0.000 0.436 89 D N 1.198 121.657 120.400 0.098 0.000 2.478 89 D HA 0.224 4.864 4.640 -0.000 0.000 0.269 89 D C 1.037 177.136 176.300 -0.334 0.000 1.232 89 D CA -0.073 53.919 54.000 -0.014 0.000 1.059 89 D CB 0.839 41.649 40.800 0.017 0.000 1.104 89 D HN 0.844 nan 8.370 nan 0.000 0.566 90 K N -0.797 119.264 120.400 -0.564 0.000 2.362 90 K HA -0.084 4.236 4.320 -0.000 0.000 0.200 90 K C 0.701 177.198 176.600 -0.170 0.000 1.046 90 K CA 0.656 56.437 56.287 -0.844 0.000 0.952 90 K CB -0.057 32.155 32.500 -0.481 0.000 0.753 90 K HN 0.024 nan 8.250 nan 0.000 0.466 91 K N 1.338 121.703 120.400 -0.059 0.000 2.410 91 K HA 0.126 4.446 4.320 -0.000 0.000 0.200 91 K C -0.275 176.361 176.600 0.060 0.000 1.023 91 K CA 0.083 56.386 56.287 0.025 0.000 1.149 91 K CB 0.332 32.840 32.500 0.013 0.000 0.859 91 K HN 0.250 nan 8.250 nan 0.000 0.514 92 K N -0.682 119.791 120.400 0.122 0.000 3.274 92 K HA -0.194 4.126 4.320 -0.000 0.000 0.300 92 K C -0.037 176.622 176.600 0.098 0.000 1.230 92 K CA 0.737 57.116 56.287 0.154 0.000 0.884 92 K CB -1.946 30.608 32.500 0.089 0.000 1.242 92 K HN 0.304 nan 8.250 nan 0.000 0.467 93 A N 1.060 123.923 122.820 0.071 0.000 2.477 93 A HA 0.360 4.680 4.320 -0.000 0.000 0.246 93 A C 0.681 178.313 177.584 0.080 0.000 1.078 93 A CA -0.277 51.797 52.037 0.061 0.000 0.770 93 A CB 0.510 19.537 19.000 0.044 0.000 1.011 93 A HN 0.119 nan 8.150 nan 0.000 0.494 94 V N 4.522 124.480 119.914 0.073 0.000 2.572 94 V HA 0.078 4.198 4.120 -0.000 0.000 0.291 94 V C 1.093 177.227 176.094 0.067 0.000 1.039 94 V CA 0.389 62.737 62.300 0.080 0.000 1.055 94 V CB 0.432 32.295 31.823 0.066 0.000 0.969 94 V HN 0.883 nan 8.190 nan 0.000 0.482 95 L N 3.130 124.399 121.223 0.077 0.000 2.630 95 L HA 0.365 4.705 4.340 -0.000 0.000 0.180 95 L C 1.090 177.987 176.870 0.045 0.000 1.221 95 L CA 0.243 55.119 54.840 0.059 0.000 0.853 95 L CB 0.027 42.128 42.059 0.070 0.000 1.172 95 L HN 0.448 nan 8.230 nan 0.000 0.508 96 K N 1.137 121.567 120.400 0.050 0.000 2.235 96 K HA 0.202 4.522 4.320 -0.000 0.000 0.266 96 K C -0.626 175.991 176.600 0.027 0.000 0.980 96 K CA -0.513 55.790 56.287 0.027 0.000 0.849 96 K CB 1.288 33.797 32.500 0.015 0.000 1.098 96 K HN -0.010 nan 8.250 nan 0.000 0.445 97 E N 1.237 121.441 120.200 0.007 0.000 2.392 97 E HA 0.115 4.465 4.350 -0.000 0.000 0.256 97 E C -0.308 176.269 176.600 -0.040 0.000 1.145 97 E CA -0.169 56.230 56.400 -0.000 0.000 0.929 97 E CB 0.956 30.652 29.700 -0.006 0.000 0.998 97 E HN 0.690 nan 8.360 nan 0.000 0.442 98 A N 1.817 124.610 122.820 -0.045 0.000 2.371 98 A HA 0.284 4.604 4.320 -0.000 0.000 0.257 98 A C 0.010 177.531 177.584 -0.104 0.000 1.089 98 A CA -0.321 51.650 52.037 -0.110 0.000 0.794 98 A CB 0.209 19.171 19.000 -0.064 0.000 1.029 98 A HN 0.615 nan 8.150 nan 0.000 0.488 99 D N -0.283 120.028 120.400 -0.148 0.000 2.727 99 D HA 0.426 5.066 4.640 -0.000 0.000 0.264 99 D C 0.194 176.439 176.300 -0.093 0.000 1.101 99 D CA -0.421 53.517 54.000 -0.103 0.000 1.122 99 D CB 0.466 41.206 40.800 -0.099 0.000 1.390 99 D HN 0.241 nan 8.370 nan 0.000 0.606 100 E N -1.603 118.558 120.200 -0.066 0.000 2.481 100 E HA 0.106 4.456 4.350 -0.000 0.000 0.198 100 E C 0.923 177.496 176.600 -0.045 0.000 1.027 100 E CA 0.468 56.839 56.400 -0.049 0.000 0.900 100 E CB 0.058 29.738 29.700 -0.033 0.000 0.993 100 E HN 0.544 nan 8.360 nan 0.000 0.482 101 K N -1.650 118.717 120.400 -0.055 0.000 2.399 101 K HA 0.225 4.545 4.320 -0.000 0.000 0.196 101 K C 0.138 176.718 176.600 -0.034 0.000 1.103 101 K CA -0.242 56.022 56.287 -0.037 0.000 0.986 101 K CB 0.373 32.855 32.500 -0.031 0.000 0.952 101 K HN -0.174 nan 8.250 nan 0.000 0.541 102 N N 2.259 120.914 118.700 -0.075 0.000 2.422 102 N HA 0.132 4.872 4.740 -0.000 0.000 0.266 102 N C -1.073 174.425 175.510 -0.020 0.000 1.007 102 N CA 0.025 53.041 53.050 -0.056 0.000 0.941 102 N CB 1.840 40.206 38.487 -0.201 0.000 1.115 102 N HN 0.383 nan 8.380 nan 0.000 0.492 103 S N 1.078 116.875 115.700 0.162 0.000 2.596 103 S HA 0.646 5.116 4.470 -0.000 0.000 0.270 103 S C -1.364 173.405 174.600 0.281 0.000 1.155 103 S CA -0.908 57.411 58.200 0.197 0.000 0.827 103 S CB 1.401 64.623 63.200 0.037 0.000 1.130 103 S HN 0.481 nan 8.310 nan 0.000 0.467 104 Y N -1.231 119.161 120.300 0.153 0.000 2.499 104 Y HA 0.835 5.385 4.550 -0.000 0.000 0.347 104 Y C -0.733 175.162 175.900 -0.009 0.000 0.987 104 Y CA -0.949 57.161 58.100 0.018 0.000 1.044 104 Y CB 1.538 39.957 38.460 -0.069 0.000 1.245 104 Y HN 0.609 nan 8.280 nan 0.000 0.461 105 T N 5.322 119.901 114.554 0.043 0.000 2.770 105 T HA 0.460 4.810 4.350 -0.000 0.000 0.283 105 T C -1.085 173.559 174.700 -0.093 0.000 0.988 105 T CA -0.498 61.566 62.100 -0.060 0.000 0.957 105 T CB 0.786 69.637 68.868 -0.029 0.000 0.930 105 T HN 0.778 nan 8.240 nan 0.000 0.443 106 L N 3.668 124.726 121.223 -0.276 0.000 2.313 106 L HA 0.658 4.998 4.340 -0.000 0.000 0.283 106 L C -0.590 176.033 176.870 -0.413 0.000 1.013 106 L CA -0.242 54.367 54.840 -0.385 0.000 0.816 106 L CB 1.340 43.068 42.059 -0.551 0.000 1.236 106 L HN 0.564 nan 8.230 nan 0.000 0.419 107 T N 3.970 118.387 114.554 -0.228 0.000 2.812 107 T HA 0.374 4.724 4.350 -0.000 0.000 0.282 107 T C -0.534 174.057 174.700 -0.181 0.000 0.990 107 T CA -0.379 61.623 62.100 -0.164 0.000 0.960 107 T CB 1.683 70.514 68.868 -0.060 0.000 0.948 107 T HN 0.266 nan 8.240 nan 0.000 0.438 108 V N 5.541 125.308 119.914 -0.245 0.000 2.389 108 V HA 0.201 4.321 4.120 -0.000 0.000 0.264 108 V C 1.165 177.170 176.094 -0.148 0.000 1.049 108 V CA -0.153 61.970 62.300 -0.296 0.000 0.932 108 V CB 0.447 31.947 31.823 -0.537 0.000 1.011 108 V HN 0.852 nan 8.190 nan 0.000 0.475 109 L N 2.575 123.747 121.223 -0.085 0.000 2.307 109 L HA 0.308 4.648 4.340 -0.000 0.000 0.211 109 L C 0.807 177.660 176.870 -0.028 0.000 1.099 109 L CA 0.674 55.500 54.840 -0.025 0.000 0.816 109 L CB 0.145 42.230 42.059 0.043 0.000 0.952 109 L HN 0.663 nan 8.230 nan 0.000 0.455 110 E N -0.407 119.763 120.200 -0.050 0.000 2.388 110 E HA 0.686 5.036 4.350 -0.000 0.000 0.280 110 E C -1.859 174.714 176.600 -0.045 0.000 1.019 110 E CA -0.377 56.003 56.400 -0.033 0.000 0.806 110 E CB 2.056 31.743 29.700 -0.022 0.000 1.246 110 E HN 0.022 nan 8.360 nan 0.000 0.443 111 A N 2.926 125.750 122.820 0.005 0.000 2.512 111 A HA 0.642 4.962 4.320 -0.000 0.000 0.294 111 A C -1.610 176.040 177.584 0.110 0.000 1.054 111 A CA -0.381 51.693 52.037 0.062 0.000 0.756 111 A CB 0.821 19.900 19.000 0.131 0.000 1.293 111 A HN 0.665 nan 8.150 nan 0.000 0.395 112 D N 0.229 120.715 120.400 0.144 0.000 2.801 112 D HA 0.419 5.059 4.640 -0.000 0.000 0.277 112 D C -0.091 176.337 176.300 0.213 0.000 1.125 112 D CA -0.322 53.766 54.000 0.147 0.000 1.102 112 D CB 0.265 41.121 40.800 0.095 0.000 1.400 112 D HN 0.108 nan 8.370 nan 0.000 0.601 113 D N -1.176 119.325 120.400 0.169 0.000 2.264 113 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 113 D C 1.326 177.784 176.300 0.263 0.000 0.966 113 D CA 1.675 55.785 54.000 0.184 0.000 0.864 113 D CB 0.078 40.943 40.800 0.109 0.000 0.933 113 D HN 0.413 nan 8.370 nan 0.000 0.499 114 S N -1.914 113.929 115.700 0.240 0.000 2.549 114 S HA 0.253 4.723 4.470 -0.000 0.000 0.225 114 S C 0.655 175.389 174.600 0.223 0.000 1.039 114 S CA -0.380 57.971 58.200 0.251 0.000 0.942 114 S CB 1.064 64.354 63.200 0.150 0.000 0.881 114 S HN -0.078 nan 8.310 nan 0.000 0.503 115 S N 0.084 115.931 115.700 0.246 0.000 2.596 115 S HA 0.887 5.357 4.470 -0.000 0.000 0.270 115 S C -1.094 173.489 174.600 -0.030 0.000 1.155 115 S CA -0.384 57.908 58.200 0.155 0.000 0.827 115 S CB 1.779 65.024 63.200 0.074 0.000 1.130 115 S HN 0.909 nan 8.310 nan 0.000 0.467 116 A N 0.715 123.370 122.820 -0.275 0.000 2.606 116 A HA 0.855 5.175 4.320 -0.000 0.000 0.293 116 A C -2.215 175.246 177.584 -0.206 0.000 1.082 116 A CA -0.595 51.238 52.037 -0.340 0.000 0.685 116 A CB 1.391 19.966 19.000 -0.707 0.000 1.284 116 A HN 0.800 nan 8.150 nan 0.000 0.408 117 L N 1.654 122.803 121.223 -0.123 0.000 2.376 117 L HA 0.786 5.126 4.340 -0.000 0.000 0.275 117 L C -0.569 176.291 176.870 -0.016 0.000 0.987 117 L CA -0.466 54.361 54.840 -0.021 0.000 0.828 117 L CB 1.684 43.758 42.059 0.026 0.000 1.249 117 L HN 1.300 nan 8.230 nan 0.000 0.409 118 V N 1.669 121.600 119.914 0.027 0.000 3.001 118 V HA 0.671 4.791 4.120 -0.000 0.000 0.314 118 V C -1.208 174.918 176.094 0.054 0.000 1.099 118 V CA -0.546 61.748 62.300 -0.010 0.000 0.989 118 V CB 1.854 33.632 31.823 -0.074 0.000 1.040 118 V HN 0.959 nan 8.190 nan 0.000 0.434 119 H N 2.507 121.490 119.070 -0.146 0.000 2.538 119 H HA 0.728 5.284 4.556 -0.000 0.000 0.353 119 H C -1.816 173.358 175.328 -0.256 0.000 1.109 119 H CA -0.833 55.034 56.048 -0.301 0.000 1.192 119 H CB 1.995 31.497 29.762 -0.432 0.000 1.555 119 H HN 0.755 nan 8.280 nan 0.000 0.518 120 I N 4.502 124.508 120.570 -0.940 0.000 2.499 120 I HA 0.144 4.314 4.170 -0.000 0.000 0.288 120 I C -0.512 175.214 176.117 -0.652 0.000 1.048 120 I CA -0.615 60.336 61.300 -0.583 0.000 1.062 120 I CB 1.753 39.518 38.000 -0.391 0.000 1.238 120 I HN 0.485 nan 8.210 nan 0.000 0.426 121 c N 7.828 126.238 118.600 -0.316 0.000 2.271 121 c HA 0.678 5.248 4.570 -0.000 0.000 0.323 121 c C -0.534 173.534 174.090 -0.037 0.000 1.245 121 c CA -0.595 55.648 56.329 -0.143 0.000 1.548 121 c CB 0.127 42.637 42.510 -0.000 0.000 2.214 121 c HN 0.714 nan 8.230 nan 0.000 0.477 122 L N 7.568 128.766 121.223 -0.042 0.000 2.275 122 L HA 0.673 5.013 4.340 -0.000 0.000 0.288 122 L C -0.062 176.829 176.870 0.034 0.000 1.046 122 L CA 0.446 55.299 54.840 0.021 0.000 0.805 122 L CB 0.493 42.524 42.059 -0.047 0.000 1.193 122 L HN 0.731 nan 8.230 nan 0.000 0.426 123 R N 3.702 124.249 120.500 0.077 0.000 2.807 123 R HA 0.536 4.876 4.340 -0.000 0.000 0.276 123 R C -1.228 175.110 176.300 0.064 0.000 0.979 123 R CA -0.840 55.292 56.100 0.053 0.000 0.928 123 R CB 2.188 32.513 30.300 0.042 0.000 1.191 123 R HN 0.588 nan 8.270 nan 0.000 0.471 124 E N 1.104 121.325 120.200 0.036 0.000 2.216 124 E HA 0.333 4.683 4.350 -0.000 0.000 0.260 124 E C 0.179 176.784 176.600 0.009 0.000 0.880 124 E CA -0.056 56.359 56.400 0.025 0.000 0.765 124 E CB 1.301 31.012 29.700 0.019 0.000 1.174 124 E HN 0.762 nan 8.360 nan 0.000 0.417 125 G N 3.276 112.078 108.800 0.003 0.000 2.622 125 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.307 125 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.307 125 G C 0.877 175.778 174.900 0.002 0.000 1.226 125 G CA 0.653 45.752 45.100 -0.002 0.000 0.997 125 G HN 0.946 nan 8.290 nan 0.000 0.551 126 S N 0.124 115.825 115.700 0.001 0.000 2.603 126 S HA 0.223 4.693 4.470 -0.000 0.000 0.220 126 S C 0.848 175.451 174.600 0.004 0.000 0.967 126 S CA 1.610 59.811 58.200 0.002 0.000 0.920 126 S CB 0.158 63.358 63.200 0.000 0.000 0.773 126 S HN 0.784 nan 8.310 nan 0.000 0.529 127 K N 1.831 122.234 120.400 0.005 0.000 2.213 127 K HA 0.216 4.536 4.320 -0.000 0.000 0.270 127 K C -1.472 175.134 176.600 0.009 0.000 1.002 127 K CA -0.603 55.687 56.287 0.005 0.000 0.868 127 K CB 0.577 33.078 32.500 0.002 0.000 1.093 127 K HN 0.012 nan 8.250 nan 0.000 0.454 128 D N 4.937 125.342 120.400 0.008 0.000 2.371 128 D HA 0.046 4.686 4.640 -0.000 0.000 0.256 128 D C 0.867 177.168 176.300 0.002 0.000 1.193 128 D CA 0.158 54.163 54.000 0.008 0.000 0.881 128 D CB 1.061 41.867 40.800 0.010 0.000 1.143 128 D HN 0.502 nan 8.370 nan 0.000 0.473 129 L N 0.924 122.145 121.223 -0.003 0.000 2.467 129 L HA 0.283 4.623 4.340 -0.000 0.000 0.213 129 L C 1.227 178.080 176.870 -0.028 0.000 1.053 129 L CA 0.184 55.016 54.840 -0.013 0.000 0.847 129 L CB 0.411 42.462 42.059 -0.013 0.000 1.075 129 L HN 0.353 nan 8.230 nan 0.000 0.479 130 G N -0.419 108.355 108.800 -0.042 0.000 2.701 130 G HA2 0.443 4.403 3.960 -0.000 0.000 0.300 130 G HA3 0.443 4.403 3.960 -0.000 0.000 0.300 130 G C -2.200 172.647 174.900 -0.088 0.000 1.410 130 G CA -0.134 44.925 45.100 -0.068 0.000 1.014 130 G HN -0.071 nan 8.290 nan 0.000 0.509 131 D N 0.861 121.212 120.400 -0.082 0.000 2.549 131 D HA 0.588 5.228 4.640 -0.000 0.000 0.251 131 D C -0.889 175.325 176.300 -0.143 0.000 1.153 131 D CA -0.405 53.523 54.000 -0.121 0.000 0.861 131 D CB 1.348 42.148 40.800 -0.000 0.000 1.207 131 D HN 0.153 nan 8.370 nan 0.000 0.543 132 L N 3.844 124.877 121.223 -0.317 0.000 2.408 132 L HA 0.486 4.826 4.340 -0.000 0.000 0.268 132 L C -1.390 175.320 176.870 -0.267 0.000 0.986 132 L CA -0.881 53.847 54.840 -0.187 0.000 0.820 132 L CB 1.428 43.381 42.059 -0.177 0.000 1.303 132 L HN 0.480 nan 8.230 nan 0.000 0.411 133 Y N 0.716 121.010 120.300 -0.010 0.000 2.360 133 Y HA 0.658 5.208 4.550 0.000 0.000 0.337 133 Y C 0.516 176.541 175.900 0.208 0.000 1.039 133 Y CA -0.592 57.570 58.100 0.103 0.000 1.109 133 Y CB 2.144 40.685 38.460 0.134 0.000 1.201 133 Y HN 0.571 nan 8.280 nan 0.000 0.458 134 T N -0.296 114.480 114.554 0.369 0.000 2.879 134 T HA 0.624 4.974 4.350 -0.000 0.000 0.290 134 T C -1.046 173.837 174.700 0.305 0.000 0.993 134 T CA -0.857 61.465 62.100 0.369 0.000 0.975 134 T CB 0.897 69.896 68.868 0.218 0.000 0.981 134 T HN 0.301 nan 8.240 nan 0.000 0.439 135 V N 4.734 124.841 119.914 0.320 0.000 2.461 135 V HA 0.424 4.544 4.120 -0.000 0.000 0.275 135 V C 0.051 176.249 176.094 0.173 0.000 1.047 135 V CA -0.579 61.818 62.300 0.161 0.000 0.955 135 V CB 0.717 32.582 31.823 0.070 0.000 0.988 135 V HN 0.785 nan 8.190 nan 0.000 0.471 136 L N 5.244 126.497 121.223 0.049 0.000 2.346 136 L HA 0.792 5.132 4.340 -0.000 0.000 0.274 136 L C 0.211 177.183 176.870 0.171 0.000 1.007 136 L CA -0.357 54.523 54.840 0.066 0.000 0.818 136 L CB 2.292 44.145 42.059 -0.342 0.000 1.284 136 L HN 0.791 nan 8.230 nan 0.000 0.424 137 T N -3.959 110.802 114.554 0.345 0.000 2.887 137 T HA 0.382 4.732 4.350 -0.000 0.000 0.292 137 T C 0.412 175.307 174.700 0.324 0.000 1.087 137 T CA -0.704 61.588 62.100 0.319 0.000 1.009 137 T CB 1.709 70.687 68.868 0.183 0.000 1.203 137 T HN 0.462 nan 8.240 nan 0.000 0.518 138 H N 0.028 119.199 119.070 0.169 0.000 2.544 138 H HA 0.295 4.851 4.556 -0.000 0.000 0.269 138 H C 0.087 175.454 175.328 0.065 0.000 0.970 138 H CA 0.550 56.564 56.048 -0.057 0.000 1.219 138 H CB 0.491 30.105 29.762 -0.248 0.000 1.421 138 H HN 0.529 nan 8.280 nan 0.000 0.555 139 Q N 0.261 120.097 119.800 0.060 0.000 2.413 139 Q HA 0.264 4.604 4.340 -0.000 0.000 0.276 139 Q C -0.265 175.395 176.000 -0.567 0.000 1.099 139 Q CA -0.719 54.910 55.803 -0.290 0.000 0.814 139 Q CB 2.431 31.070 28.738 -0.165 0.000 1.379 139 Q HN -0.014 nan 8.270 nan 0.000 0.436 140 K N 1.577 121.336 120.400 -1.067 0.000 2.511 140 K HA -0.106 4.214 4.320 -0.000 0.000 0.280 140 K C -0.664 175.775 176.600 -0.268 0.000 1.008 140 K CA 0.578 56.437 56.287 -0.713 0.000 1.050 140 K CB 0.172 32.330 32.500 -0.569 0.000 0.889 140 K HN 0.618 nan 8.250 nan 0.000 0.484 141 D N 0.222 120.547 120.400 -0.124 0.000 3.077 141 D HA -0.206 4.434 4.640 -0.000 0.000 0.217 141 D C -0.412 175.869 176.300 -0.033 0.000 1.162 141 D CA 1.393 55.364 54.000 -0.048 0.000 0.943 141 D CB -1.383 39.395 40.800 -0.037 0.000 1.122 141 D HN 0.679 nan 8.370 nan 0.000 0.413 142 A N 0.359 123.156 122.820 -0.038 0.000 2.407 142 A HA 0.313 4.633 4.320 -0.000 0.000 0.248 142 A C 0.759 178.366 177.584 0.039 0.000 1.082 142 A CA -0.022 52.016 52.037 0.000 0.000 0.785 142 A CB 0.616 19.621 19.000 0.008 0.000 1.020 142 A HN -0.009 nan 8.150 nan 0.000 0.489 143 E N 1.749 121.972 120.200 0.040 0.000 2.289 143 E HA 0.298 4.648 4.350 -0.000 0.000 0.278 143 E C -2.307 174.328 176.600 0.058 0.000 1.032 143 E CA -1.642 54.790 56.400 0.053 0.000 0.854 143 E CB 0.111 29.831 29.700 0.033 0.000 1.046 143 E HN 0.362 nan 8.360 nan 0.000 0.409 144 P HA -0.032 nan 4.420 nan 0.000 0.269 144 P C -0.131 177.175 177.300 0.010 0.000 1.209 144 P CA -0.095 63.027 63.100 0.037 0.000 0.776 144 P CB 0.448 32.141 31.700 -0.011 0.000 0.876 145 S N 1.389 117.099 115.700 0.017 0.000 2.576 145 S HA 0.240 4.710 4.470 -0.000 0.000 0.272 145 S C 1.490 176.081 174.600 -0.016 0.000 1.352 145 S CA -0.008 58.199 58.200 0.010 0.000 1.021 145 S CB 0.437 63.653 63.200 0.026 0.000 0.887 145 S HN 0.515 nan 8.310 nan 0.000 0.542 146 A N 1.881 124.693 122.820 -0.013 0.000 1.908 146 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 146 A C 2.172 179.740 177.584 -0.027 0.000 1.181 146 A CA 1.895 53.917 52.037 -0.025 0.000 0.627 146 A CB -0.948 18.042 19.000 -0.016 0.000 0.818 146 A HN 0.971 nan 8.150 nan 0.000 0.445 147 K N -0.434 119.958 120.400 -0.013 0.000 2.063 147 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 147 K C 1.731 178.316 176.600 -0.025 0.000 1.048 147 K CA 1.708 57.989 56.287 -0.011 0.000 0.928 147 K CB -0.231 32.272 32.500 0.006 0.000 0.713 147 K HN 0.249 nan 8.250 nan 0.000 0.442 148 V N 1.420 121.316 119.914 -0.031 0.000 2.453 148 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 148 V C 1.979 178.018 176.094 -0.092 0.000 1.048 148 V CA 1.600 63.868 62.300 -0.053 0.000 1.049 148 V CB -0.288 31.505 31.823 -0.049 0.000 0.672 148 V HN 0.329 nan 8.190 nan 0.000 0.457 149 K N 0.055 120.393 120.400 -0.103 0.000 2.097 149 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 149 K C 2.389 178.922 176.600 -0.112 0.000 1.049 149 K CA 1.651 57.852 56.287 -0.143 0.000 0.933 149 K CB -0.296 32.124 32.500 -0.134 0.000 0.717 149 K HN 0.353 nan 8.250 nan 0.000 0.442 150 S N 0.934 116.590 115.700 -0.073 0.000 2.382 150 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 150 S C 2.119 176.687 174.600 -0.053 0.000 1.027 150 S CA 1.218 59.385 58.200 -0.055 0.000 0.991 150 S CB -0.195 62.983 63.200 -0.036 0.000 0.823 150 S HN 0.442 nan 8.310 nan 0.000 0.469 151 A N 1.056 123.846 122.820 -0.051 0.000 1.933 151 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 151 A C 2.298 179.855 177.584 -0.046 0.000 1.175 151 A CA 1.289 53.303 52.037 -0.037 0.000 0.628 151 A CB -0.790 18.195 19.000 -0.026 0.000 0.814 151 A HN 0.342 nan 8.150 nan 0.000 0.444 152 V N -0.334 119.529 119.914 -0.085 0.000 2.261 152 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 152 V C 2.742 178.786 176.094 -0.082 0.000 1.047 152 V CA 2.539 64.776 62.300 -0.104 0.000 1.015 152 V CB -1.328 30.350 31.823 -0.242 0.000 0.642 152 V HN 0.589 nan 8.190 nan 0.000 0.446 153 T N -0.966 113.539 114.554 -0.083 0.000 2.759 153 T HA -0.234 4.116 4.350 -0.000 0.000 0.269 153 T C 1.940 176.612 174.700 -0.046 0.000 1.042 153 T CA 1.354 63.418 62.100 -0.061 0.000 1.140 153 T CB -0.288 68.545 68.868 -0.058 0.000 0.864 153 T HN 0.323 nan 8.240 nan 0.000 0.455 154 Q N 0.689 120.465 119.800 -0.040 0.000 2.291 154 Q HA 0.226 4.566 4.340 -0.000 0.000 0.205 154 Q C 2.187 178.172 176.000 -0.025 0.000 0.970 154 Q CA 0.823 56.609 55.803 -0.027 0.000 0.876 154 Q CB -0.608 28.117 28.738 -0.020 0.000 0.935 154 Q HN 0.578 nan 8.270 nan 0.000 0.455 155 A N -0.891 121.907 122.820 -0.035 0.000 2.238 155 A HA 0.389 4.709 4.320 -0.000 0.000 0.208 155 A C 1.389 178.932 177.584 -0.069 0.000 1.177 155 A CA 0.811 52.823 52.037 -0.041 0.000 0.804 155 A CB -0.359 18.603 19.000 -0.064 0.000 0.823 155 A HN 0.371 nan 8.150 nan 0.000 0.482 156 G N -1.438 107.327 108.800 -0.058 0.000 2.136 156 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.242 156 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.242 156 G C 0.009 174.871 174.900 -0.063 0.000 0.989 156 G CA 0.478 45.547 45.100 -0.052 0.000 0.682 156 G HN 0.469 nan 8.290 nan 0.000 0.522 157 L N -0.907 120.273 121.223 -0.072 0.000 2.304 157 L HA 0.682 5.022 4.340 -0.000 0.000 0.268 157 L C 0.460 177.339 176.870 0.013 0.000 1.010 157 L CA -1.081 53.737 54.840 -0.036 0.000 0.813 157 L CB 1.509 43.547 42.059 -0.035 0.000 1.315 157 L HN 0.086 nan 8.230 nan 0.000 0.445 158 Q N 0.806 120.649 119.800 0.071 0.000 2.333 158 Q HA 0.198 4.538 4.340 -0.000 0.000 0.265 158 Q C 0.410 176.471 176.000 0.102 0.000 0.989 158 Q CA -0.582 55.250 55.803 0.049 0.000 0.842 158 Q CB 2.526 31.285 28.738 0.034 0.000 1.262 158 Q HN 0.446 nan 8.270 nan 0.000 0.451 159 L N 2.880 124.044 121.223 -0.098 0.000 2.127 159 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 159 L C 2.043 178.858 176.870 -0.092 0.000 1.089 159 L CA 2.430 57.063 54.840 -0.345 0.000 0.757 159 L CB -0.356 41.415 42.059 -0.479 0.000 0.899 159 L HN 0.754 nan 8.230 nan 0.000 0.434 160 S N -1.756 113.937 115.700 -0.010 0.000 2.447 160 S HA -0.215 4.255 4.470 -0.000 0.000 0.233 160 S C 1.753 176.409 174.600 0.093 0.000 1.006 160 S CA 1.019 59.240 58.200 0.034 0.000 0.957 160 S CB -0.587 62.620 63.200 0.013 0.000 0.773 160 S HN 0.695 nan 8.310 nan 0.000 0.507 161 Q N -0.196 119.693 119.800 0.148 0.000 2.432 161 Q HA 0.216 4.556 4.340 -0.000 0.000 0.205 161 Q C -0.495 175.592 176.000 0.146 0.000 0.945 161 Q CA 0.069 55.946 55.803 0.123 0.000 0.924 161 Q CB -0.057 28.730 28.738 0.081 0.000 1.016 161 Q HN 0.530 nan 8.270 nan 0.000 0.503 162 F N 0.434 120.354 119.950 -0.050 0.000 2.444 162 F HA 0.032 4.559 4.527 0.000 0.000 0.331 162 F C 0.595 176.299 175.800 -0.160 0.000 1.167 162 F CA -0.838 57.115 58.000 -0.079 0.000 1.262 162 F CB 0.353 39.363 39.000 0.016 0.000 1.196 162 F HN -0.303 nan 8.300 nan 0.000 0.583 163 V N 2.099 121.858 119.914 -0.259 0.000 2.432 163 V HA 0.367 4.487 4.120 -0.000 0.000 0.271 163 V C 0.656 176.585 176.094 -0.275 0.000 1.046 163 V CA -0.748 61.303 62.300 -0.416 0.000 0.945 163 V CB 0.607 31.860 31.823 -0.950 0.000 0.992 163 V HN 0.871 nan 8.190 nan 0.000 0.471 164 G N 2.732 111.458 108.800 -0.123 0.000 2.364 164 G HA2 0.338 4.298 3.960 -0.000 0.000 0.267 164 G HA3 0.338 4.298 3.960 -0.000 0.000 0.267 164 G C 1.026 175.864 174.900 -0.104 0.000 1.233 164 G CA 0.356 45.333 45.100 -0.206 0.000 0.885 164 G HN 0.887 nan 8.290 nan 0.000 0.490 165 T N 0.170 114.697 114.554 -0.046 0.000 3.055 165 T HA -0.049 4.301 4.350 -0.000 0.000 0.265 165 T C 1.927 176.674 174.700 0.077 0.000 1.111 165 T CA 0.961 63.130 62.100 0.116 0.000 1.118 165 T CB -0.043 68.970 68.868 0.242 0.000 0.909 165 T HN 0.527 nan 8.240 nan 0.000 0.501 166 K N 1.968 122.372 120.400 0.007 0.000 2.113 166 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 166 K C 1.637 178.256 176.600 0.031 0.000 1.047 166 K CA 2.084 58.384 56.287 0.022 0.000 0.928 166 K CB -0.338 32.157 32.500 -0.007 0.000 0.716 166 K HN 0.598 nan 8.250 nan 0.000 0.446 167 D N -0.026 120.388 120.400 0.023 0.000 2.363 167 D HA -0.111 4.529 4.640 -0.000 0.000 0.226 167 D C 1.483 177.810 176.300 0.044 0.000 1.020 167 D CA 0.466 54.482 54.000 0.027 0.000 0.892 167 D CB -0.103 40.706 40.800 0.016 0.000 0.900 167 D HN 0.304 nan 8.370 nan 0.000 0.531 168 L N -0.427 120.838 121.223 0.070 0.000 2.558 168 L HA 0.271 4.611 4.340 -0.000 0.000 0.225 168 L C 1.372 178.301 176.870 0.099 0.000 1.128 168 L CA 0.338 55.232 54.840 0.090 0.000 0.868 168 L CB -0.303 41.838 42.059 0.137 0.000 1.006 168 L HN 0.299 nan 8.230 nan 0.000 0.454 169 G N 0.375 109.221 108.800 0.076 0.000 2.256 169 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.272 169 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.272 169 G C 0.199 175.122 174.900 0.039 0.000 1.076 169 G CA -0.128 45.009 45.100 0.061 0.000 0.882 169 G HN 0.308 nan 8.290 nan 0.000 0.497 170 c N 0.644 119.233 118.600 -0.017 0.000 2.657 170 c HA 0.469 5.039 4.570 -0.000 0.000 0.420 170 c C 0.644 174.374 174.090 -0.601 0.000 1.323 170 c CA -0.309 55.860 56.329 -0.267 0.000 1.894 170 c CB 0.788 43.163 42.510 -0.224 0.000 2.681 170 c HN 0.594 nan 8.230 nan 0.000 0.613 171 Q N 1.512 120.563 119.800 -1.249 0.000 2.333 171 Q HA 0.494 4.834 4.340 -0.000 0.000 0.267 171 Q C -1.278 174.227 176.000 -0.825 0.000 1.012 171 Q CA -0.296 54.960 55.803 -0.912 0.000 0.824 171 Q CB 1.994 30.174 28.738 -0.931 0.000 1.290 171 Q HN 0.738 nan 8.270 nan 0.000 0.449 172 Y N 0.066 120.275 120.300 -0.151 0.000 2.468 172 Y HA 0.250 4.800 4.550 0.000 0.000 0.342 172 Y C 0.195 175.918 175.900 -0.294 0.000 1.021 172 Y CA -1.054 56.907 58.100 -0.233 0.000 1.079 172 Y CB 1.510 39.949 38.460 -0.035 0.000 1.226 172 Y HN 0.403 nan 8.280 nan 0.000 0.460 173 D N 1.748 121.882 120.400 -0.444 0.000 2.485 173 D HA 0.126 4.766 4.640 -0.000 0.000 0.229 173 D C -0.079 176.195 176.300 -0.043 0.000 1.101 173 D CA -0.104 53.816 54.000 -0.133 0.000 0.906 173 D CB 0.403 41.205 40.800 0.003 0.000 1.019 173 D HN 0.566 nan 8.370 nan 0.000 0.516 174 D N 2.217 122.631 120.400 0.022 0.000 2.312 174 D HA -0.115 4.525 4.640 -0.000 0.000 0.211 174 D C 1.388 177.710 176.300 0.036 0.000 0.964 174 D CA 0.697 54.716 54.000 0.031 0.000 0.877 174 D CB 0.565 41.395 40.800 0.050 0.000 0.924 174 D HN 0.448 nan 8.370 nan 0.000 0.515 175 Q N -0.220 119.618 119.800 0.063 0.000 2.079 175 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 175 Q C 1.843 177.890 176.000 0.078 0.000 0.974 175 Q CA 0.562 56.398 55.803 0.056 0.000 0.840 175 Q CB -0.530 28.246 28.738 0.064 0.000 0.898 175 Q HN 0.324 nan 8.270 nan 0.000 0.430 176 F N 1.147 121.105 119.950 0.013 0.000 2.095 176 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 176 F C 1.921 177.747 175.800 0.043 0.000 1.104 176 F CA 1.862 59.889 58.000 0.045 0.000 1.232 176 F CB -0.414 38.681 39.000 0.158 0.000 0.987 176 F HN 0.167 nan 8.300 nan 0.000 0.475 177 T N -2.127 112.449 114.554 0.037 0.000 3.148 177 T HA 0.114 4.464 4.350 -0.000 0.000 0.253 177 T C 0.849 175.469 174.700 -0.134 0.000 1.134 177 T CA 0.262 62.317 62.100 -0.076 0.000 1.051 177 T CB -0.640 68.217 68.868 -0.018 0.000 0.959 177 T HN 0.087 nan 8.240 nan 0.000 0.525 178 S N 2.233 117.863 115.700 -0.117 0.000 2.513 178 S HA 0.585 5.055 4.470 -0.000 0.000 0.276 178 S C -0.405 174.116 174.600 -0.131 0.000 1.254 178 S CA -0.741 57.394 58.200 -0.109 0.000 1.053 178 S CB 0.322 63.479 63.200 -0.072 0.000 0.958 178 S HN 0.411 nan 8.310 nan 0.000 0.491 179 L N 0.000 121.154 121.223 -0.114 0.000 2.949 179 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 179 L CA 0.000 54.774 54.840 -0.110 0.000 0.813 179 L CB 0.000 41.994 42.059 -0.108 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502