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 3cfe_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScRASQDIS NYLNWYQQKP DGTVKLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTD YSLTISNLDQ DDIATYFcQQ GTTLPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.297 176.300 -0.005 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.801 40.800 0.001 0.000 0.688 2 I N 1.723 122.285 120.570 -0.014 0.000 2.533 2 I HA 0.050 4.220 4.170 0.000 0.000 0.284 2 I C 0.840 176.954 176.117 -0.005 0.000 1.109 2 I CA 0.219 61.514 61.300 -0.010 0.000 1.412 2 I CB 0.570 38.558 38.000 -0.021 0.000 1.396 2 I HN 0.227 nan 8.210 nan 0.000 0.543 3 Q N 7.247 127.053 119.800 0.010 0.000 2.279 3 Q HA 0.355 4.695 4.340 0.000 0.000 0.256 3 Q C -1.009 175.005 176.000 0.024 0.000 0.937 3 Q CA -0.701 55.115 55.803 0.021 0.000 0.933 3 Q CB 0.899 29.654 28.738 0.028 0.000 1.189 3 Q HN 0.495 nan 8.270 nan 0.000 0.417 4 M N 2.528 122.146 119.600 0.030 0.000 2.404 4 M HA 0.419 4.899 4.480 0.000 0.000 0.338 4 M C -0.770 175.570 176.300 0.067 0.000 1.150 4 M CA -0.444 54.876 55.300 0.034 0.000 1.016 4 M CB 1.631 34.235 32.600 0.007 0.000 1.672 4 M HN 0.507 nan 8.290 nan 0.000 0.448 5 T N 2.744 117.342 114.554 0.074 0.000 2.949 5 T HA 0.403 4.753 4.350 0.000 0.000 0.300 5 T C -0.588 174.177 174.700 0.107 0.000 0.988 5 T CA -0.649 61.503 62.100 0.087 0.000 0.993 5 T CB 1.307 70.218 68.868 0.072 0.000 0.984 5 T HN 0.515 nan 8.240 nan 0.000 0.442 6 Q N 1.965 121.837 119.800 0.120 0.000 2.466 6 Q HA 0.251 4.591 4.340 0.000 0.000 0.242 6 Q C 1.301 177.364 176.000 0.105 0.000 1.046 6 Q CA -0.532 55.355 55.803 0.140 0.000 0.841 6 Q CB 0.901 29.743 28.738 0.173 0.000 1.193 6 Q HN 0.867 nan 8.270 nan 0.000 0.508 7 T N -1.786 112.824 114.554 0.092 0.000 2.897 7 T HA -0.090 4.260 4.350 0.000 0.000 0.271 7 T C 0.887 175.621 174.700 0.058 0.000 1.084 7 T CA 0.800 62.940 62.100 0.067 0.000 1.123 7 T CB -0.029 68.873 68.868 0.057 0.000 0.865 7 T HN 0.302 nan 8.240 nan 0.000 0.496 8 T N 1.896 116.489 114.554 0.065 0.000 2.794 8 T HA 0.494 4.845 4.350 0.000 0.000 0.280 8 T C 0.863 175.595 174.700 0.054 0.000 0.987 8 T CA -0.514 61.617 62.100 0.051 0.000 0.993 8 T CB 1.748 70.643 68.868 0.045 0.000 0.939 8 T HN 0.338 nan 8.240 nan 0.000 0.449 9 S N 1.022 116.745 115.700 0.038 0.000 2.512 9 S HA 0.252 4.723 4.470 0.000 0.000 0.216 9 S C 0.680 175.294 174.600 0.024 0.000 1.006 9 S CA -0.498 57.719 58.200 0.029 0.000 0.915 9 S CB 0.469 63.684 63.200 0.025 0.000 0.824 9 S HN 0.444 nan 8.310 nan 0.000 0.497 10 S N 1.513 117.228 115.700 0.024 0.000 2.521 10 S HA 0.798 5.269 4.470 0.000 0.000 0.295 10 S C -1.431 173.188 174.600 0.032 0.000 1.098 10 S CA -0.551 57.663 58.200 0.024 0.000 0.999 10 S CB 1.943 65.147 63.200 0.006 0.000 1.034 10 S HN 0.265 nan 8.310 nan 0.000 0.483 11 L N 2.369 123.619 121.223 0.045 0.000 2.493 11 L HA 0.718 5.059 4.340 0.000 0.000 0.265 11 L C -0.877 176.029 176.870 0.060 0.000 0.954 11 L CA 0.018 54.885 54.840 0.044 0.000 0.844 11 L CB 2.101 44.184 42.059 0.040 0.000 1.302 11 L HN 0.675 nan 8.230 nan 0.000 0.405 12 S N 3.340 119.073 115.700 0.055 0.000 2.614 12 S HA 1.004 5.475 4.470 0.000 0.000 0.288 12 S C -1.197 173.442 174.600 0.064 0.000 1.137 12 S CA 0.296 58.545 58.200 0.081 0.000 0.992 12 S CB 1.347 64.605 63.200 0.095 0.000 1.026 12 S HN 1.152 nan 8.310 nan 0.000 0.486 13 A N 3.093 125.952 122.820 0.065 0.000 2.609 13 A HA 0.826 5.146 4.320 0.000 0.000 0.291 13 A C -0.428 177.175 177.584 0.031 0.000 1.096 13 A CA -0.761 51.297 52.037 0.035 0.000 0.684 13 A CB 1.321 20.323 19.000 0.004 0.000 1.282 13 A HN 0.785 nan 8.150 nan 0.000 0.412 14 S N 0.126 115.833 115.700 0.011 0.000 2.617 14 S HA 0.523 4.993 4.470 0.000 0.000 0.269 14 S C 0.316 174.904 174.600 -0.019 0.000 1.292 14 S CA -0.532 57.665 58.200 -0.005 0.000 1.010 14 S CB 0.348 63.542 63.200 -0.009 0.000 0.944 14 S HN 0.540 nan 8.310 nan 0.000 0.536 15 L N 1.470 122.677 121.223 -0.027 0.000 2.483 15 L HA 0.301 4.641 4.340 0.000 0.000 0.276 15 L C 1.681 178.528 176.870 -0.038 0.000 1.213 15 L CA 0.738 55.559 54.840 -0.033 0.000 0.843 15 L CB -0.343 41.695 42.059 -0.034 0.000 1.107 15 L HN 1.058 nan 8.230 nan 0.000 0.487 16 G N 1.048 109.819 108.800 -0.048 0.000 2.267 16 G HA2 -0.269 3.692 3.960 0.000 0.000 0.257 16 G HA3 -0.269 3.692 3.960 0.000 0.000 0.257 16 G C 0.163 175.027 174.900 -0.060 0.000 0.998 16 G CA 0.182 45.250 45.100 -0.053 0.000 0.620 16 G HN 0.642 nan 8.290 nan 0.000 0.529 17 D N -0.026 120.341 120.400 -0.056 0.000 2.363 17 D HA 0.519 5.159 4.640 0.000 0.000 0.240 17 D C 0.888 177.138 176.300 -0.083 0.000 1.236 17 D CA -0.022 53.943 54.000 -0.058 0.000 0.927 17 D CB 0.420 41.194 40.800 -0.044 0.000 1.150 17 D HN 0.470 nan 8.370 nan 0.000 0.458 18 R N 0.065 120.517 120.500 -0.081 0.000 2.532 18 R HA 0.646 4.986 4.340 0.000 0.000 0.295 18 R C -1.581 174.660 176.300 -0.098 0.000 0.968 18 R CA -0.643 55.395 56.100 -0.103 0.000 0.916 18 R CB 0.899 31.145 30.300 -0.091 0.000 1.124 18 R HN 0.192 nan 8.270 nan 0.000 0.463 19 V N 2.328 122.166 119.914 -0.127 0.000 2.888 19 V HA 0.378 4.498 4.120 0.000 0.000 0.309 19 V C -0.735 175.270 176.094 -0.148 0.000 1.114 19 V CA -0.726 61.503 62.300 -0.118 0.000 0.940 19 V CB 2.600 34.354 31.823 -0.115 0.000 1.021 19 V HN 0.847 nan 8.190 nan 0.000 0.426 20 T N 5.213 119.696 114.554 -0.118 0.000 2.807 20 T HA 0.704 5.055 4.350 0.000 0.000 0.279 20 T C -0.517 174.114 174.700 -0.115 0.000 0.993 20 T CA -0.167 61.855 62.100 -0.131 0.000 0.970 20 T CB 0.998 69.815 68.868 -0.086 0.000 0.950 20 T HN 0.399 nan 8.240 nan 0.000 0.441 21 I N 2.936 123.403 120.570 -0.173 0.000 2.404 21 I HA 0.470 4.640 4.170 0.000 0.000 0.293 21 I C 0.430 176.566 176.117 0.031 0.000 0.992 21 I CA -0.715 60.535 61.300 -0.083 0.000 1.149 21 I CB 1.843 39.756 38.000 -0.144 0.000 1.315 21 I HN 0.599 nan 8.210 nan 0.000 0.446 22 S N 5.329 121.127 115.700 0.164 0.000 2.578 22 S HA 0.704 5.174 4.470 0.000 0.000 0.301 22 S C -0.826 173.991 174.600 0.362 0.000 1.091 22 S CA -0.611 57.737 58.200 0.248 0.000 1.032 22 S CB 1.994 65.279 63.200 0.142 0.000 1.064 22 S HN 0.791 nan 8.310 nan 0.000 0.508 23 c N 3.115 121.949 118.600 0.389 0.000 2.535 23 c HA 0.797 5.367 4.570 0.000 0.000 0.319 23 c C -0.739 173.490 174.090 0.232 0.000 1.171 23 c CA -0.444 56.051 56.329 0.277 0.000 1.394 23 c CB 0.968 43.565 42.510 0.145 0.000 1.990 23 c HN 1.143 nan 8.230 nan 0.000 0.466 24 R N 3.704 124.299 120.500 0.157 0.000 2.628 24 R HA 0.769 5.109 4.340 0.000 0.000 0.288 24 R C -0.883 175.482 176.300 0.108 0.000 0.980 24 R CA -0.196 55.989 56.100 0.143 0.000 0.891 24 R CB 1.887 32.248 30.300 0.102 0.000 1.188 24 R HN 0.940 nan 8.270 nan 0.000 0.450 25 A N 1.583 124.476 122.820 0.122 0.000 2.324 25 A HA 0.293 4.614 4.320 0.000 0.000 0.330 25 A C 0.915 178.537 177.584 0.064 0.000 1.165 25 A CA -0.392 51.694 52.037 0.081 0.000 0.813 25 A CB 1.421 20.477 19.000 0.093 0.000 1.197 25 A HN 0.941 nan 8.150 nan 0.000 0.484 26 S N 1.040 116.765 115.700 0.043 0.000 2.440 26 S HA -0.112 4.358 4.470 0.000 0.000 0.238 26 S C 0.666 175.287 174.600 0.036 0.000 1.010 26 S CA 1.455 59.677 58.200 0.035 0.000 0.972 26 S CB -0.482 62.733 63.200 0.026 0.000 0.774 26 S HN 1.048 nan 8.310 nan 0.000 0.501 27 Q N -0.406 119.419 119.800 0.042 0.000 2.511 27 Q HA 0.396 4.736 4.340 0.000 0.000 0.289 27 Q C -1.824 174.215 176.000 0.065 0.000 1.021 27 Q CA -1.030 54.799 55.803 0.043 0.000 0.785 27 Q CB 0.583 29.340 28.738 0.031 0.000 1.472 27 Q HN 0.013 nan 8.270 nan 0.000 0.411 28 D N 1.561 122.001 120.400 0.065 0.000 2.586 28 D HA -0.015 4.625 4.640 0.000 0.000 0.234 28 D C 0.419 176.783 176.300 0.106 0.000 1.132 28 D CA 0.479 54.533 54.000 0.091 0.000 0.860 28 D CB 0.462 41.304 40.800 0.070 0.000 1.159 28 D HN 0.594 nan 8.370 nan 0.000 0.490 29 I N -0.517 120.148 120.570 0.158 0.000 4.050 29 I HA 0.206 4.376 4.170 0.000 0.000 0.327 29 I C 0.243 176.504 176.117 0.239 0.000 1.473 29 I CA -0.619 60.772 61.300 0.152 0.000 1.124 29 I CB -0.038 38.005 38.000 0.072 0.000 1.129 29 I HN 0.167 nan 8.210 nan 0.000 0.428 30 S N 2.403 118.244 115.700 0.234 0.000 3.614 30 S HA -0.270 4.200 4.470 0.000 0.000 0.360 30 S C 0.613 175.285 174.600 0.119 0.000 1.023 30 S CA 1.231 59.558 58.200 0.212 0.000 1.114 30 S CB -1.960 61.412 63.200 0.288 0.000 0.907 30 S HN 0.947 nan 8.310 nan 0.000 0.470 31 N N -2.797 115.964 118.700 0.102 0.000 2.972 31 N HA -0.208 4.532 4.740 0.000 0.000 0.225 31 N C -0.385 174.916 175.510 -0.349 0.000 0.883 31 N CA 1.716 54.650 53.050 -0.193 0.000 1.010 31 N CB -1.496 36.644 38.487 -0.578 0.000 1.052 31 N HN 0.707 nan 8.380 nan 0.000 0.598 32 Y N 0.868 121.196 120.300 0.048 0.000 2.518 32 Y HA 0.360 4.910 4.550 0.000 0.000 0.337 32 Y C 0.278 176.082 175.900 -0.159 0.000 1.261 32 Y CA -0.061 58.099 58.100 0.099 0.000 1.856 32 Y CB -0.082 38.435 38.460 0.096 0.000 1.798 32 Y HN 0.150 nan 8.280 nan 0.000 0.440 33 L N 3.036 124.161 121.223 -0.164 0.000 2.410 33 L HA 0.574 4.914 4.340 0.000 0.000 0.270 33 L C -1.255 175.477 176.870 -0.228 0.000 0.983 33 L CA -0.512 54.109 54.840 -0.366 0.000 0.822 33 L CB 1.283 42.898 42.059 -0.739 0.000 1.285 33 L HN 0.292 nan 8.230 nan 0.000 0.409 34 N N 3.092 121.625 118.700 -0.279 0.000 2.362 34 N HA 0.539 5.279 4.740 0.000 0.000 0.299 34 N C -1.844 173.420 175.510 -0.411 0.000 1.170 34 N CA -0.257 52.654 53.050 -0.232 0.000 0.825 34 N CB 1.590 39.979 38.487 -0.163 0.000 1.299 34 N HN 0.491 nan 8.380 nan 0.000 0.502 35 W N 0.714 121.859 121.300 -0.258 0.000 2.739 35 W HA 0.442 5.102 4.660 0.000 0.000 0.331 35 W C -0.919 175.427 176.519 -0.289 0.000 1.049 35 W CA -0.518 56.763 57.345 -0.107 0.000 1.234 35 W CB 1.021 30.488 29.460 0.011 0.000 1.404 35 W HN 0.354 nan 8.180 nan 0.000 0.477 36 Y N 1.503 122.099 120.300 0.493 0.000 2.429 36 Y HA 0.364 4.914 4.550 0.000 0.000 0.342 36 Y C 0.059 176.182 175.900 0.371 0.000 1.004 36 Y CA -1.265 57.052 58.100 0.361 0.000 1.075 36 Y CB 2.021 40.665 38.460 0.306 0.000 1.214 36 Y HN 0.277 nan 8.280 nan 0.000 0.455 37 Q N 3.138 123.144 119.800 0.344 0.000 2.307 37 Q HA 0.305 4.646 4.340 0.000 0.000 0.262 37 Q C -1.340 174.713 176.000 0.088 0.000 0.961 37 Q CA -0.819 55.032 55.803 0.081 0.000 0.882 37 Q CB 1.469 30.215 28.738 0.014 0.000 1.264 37 Q HN 0.796 nan 8.270 nan 0.000 0.446 38 Q N 3.839 123.670 119.800 0.052 0.000 2.333 38 Q HA 0.289 4.629 4.340 0.000 0.000 0.265 38 Q C -0.988 175.002 176.000 -0.017 0.000 0.989 38 Q CA -0.786 55.064 55.803 0.079 0.000 0.842 38 Q CB 1.071 29.949 28.738 0.234 0.000 1.262 38 Q HN 0.396 nan 8.270 nan 0.000 0.451 39 K N 3.833 124.230 120.400 -0.005 0.000 2.107 39 K HA 0.195 4.516 4.320 0.000 0.000 0.251 39 K C -1.869 174.734 176.600 0.006 0.000 1.012 39 K CA -1.985 54.296 56.287 -0.010 0.000 0.920 39 K CB 0.554 33.056 32.500 0.004 0.000 1.033 39 K HN 0.458 nan 8.250 nan 0.000 0.478 40 P HA -0.179 nan 4.420 nan 0.000 0.218 40 P C 0.573 177.883 177.300 0.018 0.000 1.148 40 P CA 1.314 64.425 63.100 0.018 0.000 0.822 40 P CB 0.113 31.823 31.700 0.017 0.000 0.784 41 D N -1.082 119.325 120.400 0.011 0.000 2.378 41 D HA -0.046 4.594 4.640 0.000 0.000 0.222 41 D C 1.429 177.733 176.300 0.006 0.000 0.980 41 D CA 1.156 55.161 54.000 0.008 0.000 0.907 41 D CB -1.060 39.743 40.800 0.005 0.000 0.899 41 D HN 0.281 nan 8.370 nan 0.000 0.527 42 G N 0.122 108.928 108.800 0.010 0.000 2.157 42 G HA2 -0.261 3.699 3.960 0.000 0.000 0.239 42 G HA3 -0.261 3.699 3.960 0.000 0.000 0.239 42 G C 0.435 175.331 174.900 -0.006 0.000 0.982 42 G CA 0.493 45.594 45.100 0.003 0.000 0.650 42 G HN 0.801 nan 8.290 nan 0.000 0.527 43 T N -1.453 113.102 114.554 0.003 0.000 2.918 43 T HA 0.614 4.964 4.350 0.000 0.000 0.302 43 T C 0.078 174.788 174.700 0.017 0.000 1.045 43 T CA -0.145 61.959 62.100 0.005 0.000 1.114 43 T CB 2.623 71.498 68.868 0.013 0.000 0.965 43 T HN 0.851 nan 8.240 nan 0.000 0.540 44 V N 3.035 122.961 119.914 0.020 0.000 2.604 44 V HA 0.606 4.726 4.120 0.000 0.000 0.305 44 V C -0.133 176.023 176.094 0.104 0.000 1.043 44 V CA -0.880 61.449 62.300 0.049 0.000 0.888 44 V CB 1.946 33.753 31.823 -0.026 0.000 0.995 44 V HN 0.939 nan 8.190 nan 0.000 0.429 45 K N 3.293 123.798 120.400 0.175 0.000 2.468 45 K HA 0.573 4.893 4.320 0.000 0.000 0.252 45 K C -1.340 175.434 176.600 0.290 0.000 0.932 45 K CA -0.898 55.509 56.287 0.201 0.000 0.794 45 K CB 2.680 35.256 32.500 0.126 0.000 1.241 45 K HN 0.519 nan 8.250 nan 0.000 0.428 46 L N 3.998 125.386 121.223 0.275 0.000 2.380 46 L HA 0.220 4.560 4.340 0.000 0.000 0.273 46 L C -0.022 176.893 176.870 0.075 0.000 1.138 46 L CA 0.403 55.283 54.840 0.067 0.000 0.832 46 L CB 0.373 42.374 42.059 -0.096 0.000 1.124 46 L HN 0.769 nan 8.230 nan 0.000 0.454 47 L N 4.631 125.847 121.223 -0.011 0.000 2.356 47 L HA 0.380 4.720 4.340 0.000 0.000 0.193 47 L C 0.244 177.165 176.870 0.085 0.000 1.087 47 L CA 0.191 55.018 54.840 -0.022 0.000 0.817 47 L CB 0.104 42.097 42.059 -0.110 0.000 1.035 47 L HN 0.487 nan 8.230 nan 0.000 0.482 48 I N -0.805 119.841 120.570 0.127 0.000 2.686 48 I HA 0.255 4.425 4.170 0.000 0.000 0.295 48 I C -1.414 174.827 176.117 0.207 0.000 1.114 48 I CA -0.876 60.534 61.300 0.184 0.000 1.038 48 I CB 2.587 40.697 38.000 0.183 0.000 1.238 48 I HN -0.028 nan 8.210 nan 0.000 0.420 49 Y N 4.085 124.420 120.300 0.059 0.000 2.562 49 Y HA 0.576 5.127 4.550 0.000 0.000 0.343 49 Y C -0.361 175.623 175.900 0.140 0.000 1.025 49 Y CA -2.094 56.033 58.100 0.044 0.000 1.082 49 Y CB 0.368 38.834 38.460 0.010 0.000 1.264 49 Y HN 0.555 nan 8.280 nan 0.000 0.478 50 Y N 2.641 122.937 120.300 -0.005 0.000 3.001 50 Y HA -0.312 4.238 4.550 0.000 0.000 0.187 50 Y C 0.949 176.765 175.900 -0.140 0.000 1.462 50 Y CA 1.245 59.268 58.100 -0.128 0.000 0.936 50 Y CB -1.701 36.666 38.460 -0.155 0.000 1.337 50 Y HN 1.101 nan 8.280 nan 0.000 0.428 51 T N -1.524 112.957 114.554 -0.121 0.000 12.763 51 T HA -0.396 3.955 4.350 0.000 0.000 0.419 51 T C 1.113 175.843 174.700 0.050 0.000 1.443 51 T CA 3.405 65.494 62.100 -0.019 0.000 2.376 51 T CB -1.643 67.194 68.868 -0.052 0.000 2.832 51 T HN 1.378 nan 8.240 nan 0.000 0.739 52 S N 1.221 116.882 115.700 -0.064 0.000 2.604 52 S HA 0.347 4.817 4.470 0.000 0.000 0.235 52 S C 0.379 174.917 174.600 -0.103 0.000 1.043 52 S CA -0.525 57.647 58.200 -0.047 0.000 0.997 52 S CB 0.446 63.613 63.200 -0.055 0.000 0.956 52 S HN 0.609 nan 8.310 nan 0.000 0.535 53 R N 1.050 121.393 120.500 -0.261 0.000 2.389 53 R HA 0.379 4.720 4.340 0.000 0.000 0.295 53 R C -1.139 175.022 176.300 -0.231 0.000 1.075 53 R CA -0.536 55.325 56.100 -0.397 0.000 1.005 53 R CB 0.370 30.099 30.300 -0.952 0.000 0.987 53 R HN 0.187 nan 8.270 nan 0.000 0.452 54 L N 3.773 124.993 121.223 -0.005 0.000 2.361 54 L HA 0.059 4.399 4.340 0.000 0.000 0.278 54 L C 0.292 177.361 176.870 0.331 0.000 1.113 54 L CA -0.006 54.923 54.840 0.148 0.000 0.849 54 L CB 0.052 42.182 42.059 0.118 0.000 1.155 54 L HN 0.442 nan 8.230 nan 0.000 0.452 55 H N 2.698 121.924 119.070 0.261 0.000 2.928 55 H HA 0.016 4.572 4.556 0.000 0.000 0.338 55 H C 0.379 175.784 175.328 0.127 0.000 1.047 55 H CA 0.119 56.297 56.048 0.216 0.000 1.435 55 H CB 0.556 30.389 29.762 0.119 0.000 1.428 55 H HN 0.673 nan 8.280 nan 0.000 0.590 56 S N 3.115 118.788 115.700 -0.045 0.000 2.931 56 S HA 0.138 4.608 4.470 0.000 0.000 0.342 56 S C 1.415 175.833 174.600 -0.304 0.000 1.220 56 S CA 1.344 59.438 58.200 -0.177 0.000 1.045 56 S CB -0.933 62.167 63.200 -0.166 0.000 0.758 56 S HN 1.172 nan 8.310 nan 0.000 0.508 57 G N 3.333 112.060 108.800 -0.121 0.000 2.349 57 G HA2 -0.240 3.720 3.960 0.000 0.000 0.213 57 G HA3 -0.240 3.720 3.960 0.000 0.000 0.213 57 G C 0.118 175.009 174.900 -0.014 0.000 1.044 57 G CA -0.189 44.862 45.100 -0.082 0.000 0.633 57 G HN 1.155 nan 8.290 nan 0.000 0.506 58 V N 4.232 124.143 119.914 -0.004 0.000 2.493 58 V HA 0.329 4.450 4.120 0.000 0.000 0.292 58 V C -1.313 174.873 176.094 0.154 0.000 1.016 58 V CA -0.518 61.816 62.300 0.057 0.000 1.097 58 V CB 0.732 32.578 31.823 0.037 0.000 0.947 58 V HN 0.280 nan 8.190 nan 0.000 0.479 59 P HA 0.006 nan 4.420 nan 0.000 0.261 59 P C 0.988 178.429 177.300 0.236 0.000 1.173 59 P CA 0.313 63.555 63.100 0.235 0.000 0.760 59 P CB 0.439 32.300 31.700 0.268 0.000 0.783 60 S N 3.939 119.705 115.700 0.110 0.000 2.440 60 S HA -0.249 4.221 4.470 0.000 0.000 0.238 60 S C 1.476 176.084 174.600 0.013 0.000 1.010 60 S CA 0.979 59.220 58.200 0.067 0.000 0.972 60 S CB -0.794 62.424 63.200 0.030 0.000 0.774 60 S HN 0.604 nan 8.310 nan 0.000 0.501 61 R N 0.236 120.700 120.500 -0.060 0.000 2.377 61 R HA 0.094 4.434 4.340 0.000 0.000 0.207 61 R C -0.548 175.527 176.300 -0.374 0.000 1.075 61 R CA 0.456 56.428 56.100 -0.213 0.000 1.035 61 R CB -0.696 29.437 30.300 -0.277 0.000 0.857 61 R HN 0.370 nan 8.270 nan 0.000 0.475 62 F N 1.434 121.353 119.950 -0.051 0.000 2.408 62 F HA 0.389 4.917 4.527 0.000 0.000 0.344 62 F C 0.348 176.102 175.800 -0.078 0.000 1.112 62 F CA -0.376 57.577 58.000 -0.078 0.000 1.096 62 F CB 1.804 40.780 39.000 -0.040 0.000 1.129 62 F HN 0.126 nan 8.300 nan 0.000 0.486 63 S N 1.441 117.176 115.700 0.057 0.000 2.547 63 S HA 0.906 5.376 4.470 0.000 0.000 0.270 63 S C -0.886 173.679 174.600 -0.059 0.000 1.150 63 S CA -0.734 57.465 58.200 -0.001 0.000 0.850 63 S CB 1.650 64.831 63.200 -0.030 0.000 1.118 63 S HN 0.984 nan 8.310 nan 0.000 0.461 64 G N 0.496 109.285 108.800 -0.019 0.000 2.574 64 G HA2 0.770 4.730 3.960 0.000 0.000 0.299 64 G HA3 0.770 4.730 3.960 0.000 0.000 0.299 64 G C -0.964 173.968 174.900 0.054 0.000 1.298 64 G CA -0.625 44.485 45.100 0.017 0.000 0.952 64 G HN 1.551 nan 8.290 nan 0.000 0.477 65 S N -1.216 114.546 115.700 0.103 0.000 2.588 65 S HA 0.973 5.443 4.470 0.000 0.000 0.275 65 S C -0.231 174.444 174.600 0.124 0.000 1.130 65 S CA -0.369 57.871 58.200 0.067 0.000 0.855 65 S CB 2.027 65.233 63.200 0.010 0.000 1.116 65 S HN 2.388 nan 8.310 nan 0.000 0.472 66 G N 0.211 109.017 108.800 0.009 0.000 2.345 66 G HA2 0.499 4.459 3.960 0.000 0.000 0.310 66 G HA3 0.499 4.459 3.960 0.000 0.000 0.310 66 G C -1.009 173.675 174.900 -0.361 0.000 1.476 66 G CA -0.131 44.830 45.100 -0.232 0.000 0.978 66 G HN 1.841 nan 8.290 nan 0.000 0.656 67 S N -0.855 114.464 115.700 -0.635 0.000 2.638 67 S HA 0.959 5.429 4.470 0.000 0.000 0.274 67 S C 1.114 175.440 174.600 -0.455 0.000 1.157 67 S CA 0.500 58.452 58.200 -0.413 0.000 0.826 67 S CB 1.396 64.481 63.200 -0.192 0.000 1.139 67 S HN 2.880 nan 8.310 nan 0.000 0.474 68 G N 1.688 110.410 108.800 -0.131 0.000 2.646 68 G HA2 -0.414 3.547 3.960 0.000 0.000 0.324 68 G HA3 -0.414 3.547 3.960 0.000 0.000 0.324 68 G C 1.047 175.987 174.900 0.066 0.000 1.195 68 G CA 2.204 47.289 45.100 -0.024 0.000 0.976 68 G HN 2.138 nan 8.290 nan 0.000 0.546 69 T N -2.082 112.476 114.554 0.008 0.000 3.037 69 T HA 0.375 4.725 4.350 0.000 0.000 0.251 69 T C 0.296 175.053 174.700 0.095 0.000 1.079 69 T CA 1.273 63.440 62.100 0.112 0.000 1.067 69 T CB 0.368 69.272 68.868 0.060 0.000 0.948 69 T HN 0.428 nan 8.240 nan 0.000 0.496 70 D N 0.920 121.187 120.400 -0.222 0.000 2.278 70 D HA 0.578 5.218 4.640 0.000 0.000 0.245 70 D C -1.244 174.747 176.300 -0.515 0.000 1.052 70 D CA -0.320 53.571 54.000 -0.182 0.000 0.834 70 D CB 1.185 41.902 40.800 -0.139 0.000 1.194 70 D HN 0.312 nan 8.370 nan 0.000 0.481 71 Y N -0.302 120.054 120.300 0.093 0.000 2.588 71 Y HA 0.481 5.032 4.550 0.000 0.000 0.343 71 Y C 0.025 176.081 175.900 0.259 0.000 1.065 71 Y CA -0.947 57.246 58.100 0.155 0.000 1.038 71 Y CB 2.178 40.730 38.460 0.153 0.000 1.297 71 Y HN 0.257 nan 8.280 nan 0.000 0.467 72 S N 1.729 117.680 115.700 0.419 0.000 2.548 72 S HA 0.683 5.154 4.470 0.000 0.000 0.276 72 S C -1.929 172.690 174.600 0.030 0.000 1.129 72 S CA -0.734 57.621 58.200 0.259 0.000 0.931 72 S CB 1.664 64.911 63.200 0.079 0.000 1.068 72 S HN 0.640 nan 8.310 nan 0.000 0.480 73 L N 2.540 123.464 121.223 -0.498 0.000 2.334 73 L HA 0.746 5.086 4.340 0.000 0.000 0.277 73 L C -0.410 176.190 176.870 -0.450 0.000 1.075 73 L CA 0.524 54.851 54.840 -0.855 0.000 0.804 73 L CB 1.627 42.636 42.059 -1.750 0.000 1.174 73 L HN 0.914 nan 8.230 nan 0.000 0.438 74 T N 6.479 120.845 114.554 -0.314 0.000 2.847 74 T HA 0.554 4.904 4.350 0.000 0.000 0.291 74 T C -0.364 174.193 174.700 -0.238 0.000 0.998 74 T CA -0.136 61.824 62.100 -0.232 0.000 0.967 74 T CB 0.384 69.158 68.868 -0.158 0.000 0.954 74 T HN 0.414 nan 8.240 nan 0.000 0.441 75 I N 3.597 123.991 120.570 -0.293 0.000 2.321 75 I HA 0.471 4.641 4.170 0.000 0.000 0.291 75 I C 0.699 176.626 176.117 -0.317 0.000 0.998 75 I CA -0.524 60.529 61.300 -0.412 0.000 1.227 75 I CB 1.303 39.048 38.000 -0.424 0.000 1.368 75 I HN 0.591 nan 8.210 nan 0.000 0.466 76 S N 4.068 119.574 115.700 -0.322 0.000 2.751 76 S HA 0.431 4.901 4.470 0.000 0.000 0.310 76 S C 0.214 174.683 174.600 -0.218 0.000 1.128 76 S CA -0.882 57.188 58.200 -0.217 0.000 0.931 76 S CB 1.362 64.462 63.200 -0.167 0.000 1.177 76 S HN 0.726 nan 8.310 nan 0.000 0.530 77 N N 0.217 118.828 118.700 -0.148 0.000 2.666 77 N HA -0.166 4.575 4.740 0.000 0.000 0.274 77 N C -0.642 174.787 175.510 -0.135 0.000 1.043 77 N CA 0.112 53.089 53.050 -0.122 0.000 0.782 77 N CB -1.243 37.178 38.487 -0.109 0.000 0.912 77 N HN 0.715 nan 8.380 nan 0.000 0.556 78 L N 1.070 122.220 121.223 -0.120 0.000 2.467 78 L HA 0.357 4.698 4.340 0.000 0.000 0.270 78 L C 0.545 177.373 176.870 -0.070 0.000 1.205 78 L CA 0.555 55.327 54.840 -0.113 0.000 0.828 78 L CB 0.670 42.678 42.059 -0.085 0.000 1.101 78 L HN 0.353 nan 8.230 nan 0.000 0.479 79 D N 1.438 121.812 120.400 -0.043 0.000 2.732 79 D HA 0.123 4.764 4.640 0.000 0.000 0.229 79 D C 0.147 176.457 176.300 0.016 0.000 1.152 79 D CA -0.421 53.571 54.000 -0.013 0.000 0.854 79 D CB 1.872 42.669 40.800 -0.004 0.000 1.590 79 D HN 0.536 nan 8.370 nan 0.000 0.468 80 Q N 1.128 120.933 119.800 0.008 0.000 2.197 80 Q HA -0.196 4.145 4.340 0.000 0.000 0.207 80 Q C 0.765 176.784 176.000 0.031 0.000 0.984 80 Q CA 1.568 57.377 55.803 0.010 0.000 0.869 80 Q CB -0.028 28.707 28.738 -0.005 0.000 0.906 80 Q HN 0.574 nan 8.270 nan 0.000 0.426 81 D N -0.231 120.199 120.400 0.050 0.000 2.363 81 D HA -0.087 4.553 4.640 0.000 0.000 0.226 81 D C 0.364 176.737 176.300 0.122 0.000 1.020 81 D CA 0.331 54.375 54.000 0.073 0.000 0.892 81 D CB 0.254 41.100 40.800 0.078 0.000 0.900 81 D HN 0.068 nan 8.370 nan 0.000 0.531 82 D N -0.290 120.196 120.400 0.144 0.000 2.339 82 D HA 0.070 4.710 4.640 0.000 0.000 0.217 82 D C 0.328 176.779 176.300 0.252 0.000 1.050 82 D CA -0.024 54.128 54.000 0.253 0.000 0.856 82 D CB 0.112 41.046 40.800 0.223 0.000 0.922 82 D HN 0.349 nan 8.370 nan 0.000 0.518 83 I N 1.648 122.303 120.570 0.142 0.000 2.818 83 I HA 0.061 4.231 4.170 0.000 0.000 0.285 83 I C 0.675 176.829 176.117 0.062 0.000 1.160 83 I CA 0.267 61.631 61.300 0.106 0.000 1.370 83 I CB -0.212 37.817 38.000 0.048 0.000 1.440 83 I HN -0.075 nan 8.210 nan 0.000 0.555 84 A N 4.520 127.358 122.820 0.031 0.000 2.493 84 A HA 0.776 5.096 4.320 0.000 0.000 0.300 84 A C -0.658 176.763 177.584 -0.271 0.000 1.152 84 A CA -0.605 51.328 52.037 -0.174 0.000 0.643 84 A CB 1.274 20.062 19.000 -0.353 0.000 1.316 84 A HN 0.338 nan 8.150 nan 0.000 0.469 85 T N 0.678 115.008 114.554 -0.374 0.000 2.823 85 T HA 0.644 4.994 4.350 0.000 0.000 0.279 85 T C -1.632 172.725 174.700 -0.571 0.000 0.998 85 T CA 0.227 62.114 62.100 -0.356 0.000 0.994 85 T CB 0.498 69.190 68.868 -0.294 0.000 0.960 85 T HN 0.346 nan 8.240 nan 0.000 0.448 86 Y N 1.729 121.927 120.300 -0.171 0.000 2.341 86 Y HA 0.616 5.166 4.550 0.000 0.000 0.338 86 Y C -0.600 175.325 175.900 0.041 0.000 0.965 86 Y CA -1.127 57.001 58.100 0.048 0.000 1.108 86 Y CB 1.100 39.635 38.460 0.124 0.000 1.180 86 Y HN 0.528 nan 8.280 nan 0.000 0.458 87 F N 2.584 122.865 119.950 0.551 0.000 2.493 87 F HA 0.519 5.046 4.527 0.000 0.000 0.329 87 F C -0.105 175.938 175.800 0.405 0.000 1.126 87 F CA -1.370 56.892 58.000 0.438 0.000 0.937 87 F CB 1.199 40.416 39.000 0.361 0.000 1.146 87 F HN 0.564 nan 8.300 nan 0.000 0.442 88 c N 3.179 121.900 118.600 0.202 0.000 2.341 88 c HA 0.750 5.320 4.570 0.000 0.000 0.338 88 c C -0.531 173.441 174.090 -0.197 0.000 1.257 88 c CA -0.580 55.433 56.329 -0.527 0.000 1.883 88 c CB 1.190 42.961 42.510 -1.231 0.000 2.334 88 c HN 0.843 nan 8.230 nan 0.000 0.524 89 Q N 2.739 122.365 119.800 -0.290 0.000 2.310 89 Q HA 0.361 4.701 4.340 0.000 0.000 0.270 89 Q C -0.991 174.791 176.000 -0.362 0.000 1.025 89 Q CA -0.019 55.563 55.803 -0.369 0.000 0.772 89 Q CB 1.997 30.559 28.738 -0.293 0.000 1.253 89 Q HN 0.991 nan 8.270 nan 0.000 0.450 90 Q N 1.615 121.204 119.800 -0.352 0.000 2.296 90 Q HA 0.515 4.855 4.340 0.000 0.000 0.262 90 Q C 0.095 175.977 176.000 -0.197 0.000 0.981 90 Q CA 0.100 55.758 55.803 -0.242 0.000 0.905 90 Q CB 1.120 29.751 28.738 -0.179 0.000 1.186 90 Q HN 0.666 nan 8.270 nan 0.000 0.399 91 G N 1.730 110.474 108.800 -0.094 0.000 4.222 91 G HA2 0.133 4.093 3.960 0.000 0.000 0.301 91 G HA3 0.133 4.093 3.960 0.000 0.000 0.301 91 G C 0.293 175.118 174.900 -0.126 0.000 1.171 91 G CA 0.083 45.141 45.100 -0.069 0.000 0.937 91 G HN 0.687 nan 8.290 nan 0.000 0.557 92 T N 0.038 114.510 114.554 -0.138 0.000 3.042 92 T HA 0.203 4.553 4.350 0.000 0.000 0.245 92 T C 1.305 175.889 174.700 -0.194 0.000 1.029 92 T CA 1.504 63.467 62.100 -0.229 0.000 1.120 92 T CB 0.218 69.033 68.868 -0.088 0.000 0.917 92 T HN 0.462 nan 8.240 nan 0.000 0.467 93 T N -0.224 114.254 114.554 -0.127 0.000 2.883 93 T HA 0.716 5.066 4.350 0.000 0.000 0.296 93 T C -0.688 173.959 174.700 -0.088 0.000 1.117 93 T CA -0.931 61.110 62.100 -0.099 0.000 1.006 93 T CB 1.334 70.162 68.868 -0.067 0.000 1.191 93 T HN 0.113 nan 8.240 nan 0.000 0.508 94 L N 2.056 123.237 121.223 -0.070 0.000 2.399 94 L HA 0.515 4.856 4.340 0.000 0.000 0.266 94 L C -1.667 175.177 176.870 -0.043 0.000 1.114 94 L CA -2.082 52.724 54.840 -0.056 0.000 0.804 94 L CB 0.463 42.494 42.059 -0.046 0.000 1.146 94 L HN 0.586 nan 8.230 nan 0.000 0.451 95 P HA 0.270 nan 4.420 nan 0.000 0.275 95 P C -2.684 174.581 177.300 -0.058 0.000 1.228 95 P CA -1.528 61.552 63.100 -0.033 0.000 0.786 95 P CB 0.095 31.788 31.700 -0.012 0.000 0.927 96 P HA 0.113 nan 4.420 nan 0.000 0.269 96 P C -0.261 176.934 177.300 -0.174 0.000 1.209 96 P CA 0.380 63.379 63.100 -0.168 0.000 0.776 96 P CB 0.164 31.751 31.700 -0.188 0.000 0.876 97 T N -0.684 113.691 114.554 -0.299 0.000 2.912 97 T HA 0.722 5.072 4.350 0.000 0.000 0.299 97 T C -0.803 173.677 174.700 -0.366 0.000 1.052 97 T CA -0.603 61.394 62.100 -0.172 0.000 0.996 97 T CB 0.629 69.463 68.868 -0.057 0.000 1.070 97 T HN 0.017 nan 8.240 nan 0.000 0.465 98 F N 0.538 120.468 119.950 -0.034 0.000 2.541 98 F HA 0.767 5.295 4.527 0.000 0.000 0.331 98 F C 1.248 177.082 175.800 0.057 0.000 1.057 98 F CA -0.579 57.419 58.000 -0.004 0.000 0.975 98 F CB 1.422 40.382 39.000 -0.066 0.000 1.246 98 F HN 0.994 nan 8.300 nan 0.000 0.484 99 G N -0.284 108.713 108.800 0.329 0.000 2.563 99 G HA2 0.403 4.363 3.960 0.000 0.000 0.283 99 G HA3 0.403 4.363 3.960 0.000 0.000 0.283 99 G C 0.909 176.034 174.900 0.376 0.000 1.309 99 G CA -0.266 44.996 45.100 0.271 0.000 1.022 99 G HN 0.892 nan 8.290 nan 0.000 0.501 100 G N -1.663 107.296 108.800 0.265 0.000 2.623 100 G HA2 0.465 4.425 3.960 0.000 0.000 0.214 100 G HA3 0.465 4.425 3.960 0.000 0.000 0.214 100 G C 0.968 176.006 174.900 0.230 0.000 1.138 100 G CA 0.985 46.234 45.100 0.248 0.000 0.794 100 G HN 1.992 nan 8.290 nan 0.000 0.535 101 G N -1.660 107.182 108.800 0.071 0.000 2.692 101 G HA2 0.164 4.124 3.960 0.000 0.000 0.686 101 G HA3 0.164 4.124 3.960 0.000 0.000 0.686 101 G C -0.572 174.239 174.900 -0.147 0.000 1.243 101 G CA -0.381 44.463 45.100 -0.427 0.000 0.782 101 G HN 0.672 nan 8.290 nan 0.000 0.625 102 T N 2.774 117.259 114.554 -0.114 0.000 2.847 102 T HA 0.519 4.869 4.350 0.000 0.000 0.291 102 T C 0.247 174.966 174.700 0.032 0.000 0.998 102 T CA -0.801 61.308 62.100 0.015 0.000 0.967 102 T CB 1.410 70.339 68.868 0.101 0.000 0.954 102 T HN 0.647 nan 8.240 nan 0.000 0.441 103 K N 2.295 122.705 120.400 0.018 0.000 2.298 103 K HA 0.407 4.727 4.320 0.000 0.000 0.280 103 K C -0.704 175.961 176.600 0.108 0.000 1.032 103 K CA -0.754 55.560 56.287 0.045 0.000 0.958 103 K CB 0.946 33.465 32.500 0.033 0.000 0.978 103 K HN 0.286 nan 8.250 nan 0.000 0.472 104 L N 2.837 124.155 121.223 0.158 0.000 2.319 104 L HA 0.194 4.534 4.340 0.000 0.000 0.281 104 L C -0.503 176.457 176.870 0.150 0.000 1.005 104 L CA -0.168 54.777 54.840 0.174 0.000 0.828 104 L CB 1.411 43.636 42.059 0.277 0.000 1.227 104 L HN 0.644 nan 8.230 nan 0.000 0.415 105 E N 5.662 125.947 120.200 0.141 0.000 2.197 105 E HA 0.336 4.687 4.350 0.000 0.000 0.281 105 E C -0.979 175.713 176.600 0.155 0.000 0.995 105 E CA -0.829 55.675 56.400 0.173 0.000 0.808 105 E CB 1.103 30.941 29.700 0.229 0.000 1.093 105 E HN 0.509 nan 8.360 nan 0.000 0.394 106 I N 4.127 124.778 120.570 0.134 0.000 2.395 106 I HA 0.141 4.311 4.170 0.000 0.000 0.289 106 I C 0.824 177.010 176.117 0.116 0.000 1.023 106 I CA -0.228 61.126 61.300 0.090 0.000 1.350 106 I CB 0.808 38.828 38.000 0.033 0.000 1.409 106 I HN 0.628 nan 8.210 nan 0.000 0.507 107 K N 5.677 126.130 120.400 0.088 0.000 2.230 107 K HA 0.350 4.670 4.320 0.000 0.000 0.253 107 K C 0.264 176.728 176.600 -0.226 0.000 1.008 107 K CA -0.317 56.002 56.287 0.053 0.000 0.910 107 K CB 0.977 33.527 32.500 0.083 0.000 0.994 107 K HN 0.482 nan 8.250 nan 0.000 0.495 108 R N -0.217 119.953 120.500 -0.549 0.000 2.690 108 R HA 0.276 4.617 4.340 0.000 0.000 0.269 108 R C -1.729 174.265 176.300 -0.509 0.000 1.037 108 R CA -0.582 55.137 56.100 -0.634 0.000 0.877 108 R CB 1.544 31.254 30.300 -0.983 0.000 1.255 108 R HN 0.756 nan 8.270 nan 0.000 0.467 109 A N 2.276 124.946 122.820 -0.250 0.000 2.511 109 A HA 0.150 4.470 4.320 0.000 0.000 0.242 109 A C -0.311 177.271 177.584 -0.003 0.000 1.069 109 A CA 0.118 52.102 52.037 -0.088 0.000 0.763 109 A CB -0.001 18.977 19.000 -0.038 0.000 1.001 109 A HN 0.627 nan 8.150 nan 0.000 0.498 110 D N 0.347 120.828 120.400 0.136 0.000 2.443 110 D HA 0.409 5.049 4.640 0.000 0.000 0.234 110 D C 0.182 176.627 176.300 0.242 0.000 1.172 110 D CA 1.764 55.930 54.000 0.276 0.000 0.878 110 D CB 0.731 41.653 40.800 0.204 0.000 1.204 110 D HN 0.819 nan 8.370 nan 0.000 0.453 111 A N 0.702 123.736 122.820 0.357 0.000 2.465 111 A HA 0.653 4.973 4.320 0.000 0.000 0.292 111 A C -0.715 177.092 177.584 0.372 0.000 1.041 111 A CA -0.590 51.627 52.037 0.300 0.000 0.718 111 A CB 1.386 20.548 19.000 0.271 0.000 1.266 111 A HN 0.527 nan 8.150 nan 0.000 0.403 112 A N 3.724 126.700 122.820 0.259 0.000 2.327 112 A HA 0.805 5.125 4.320 0.000 0.000 0.283 112 A C -2.348 175.318 177.584 0.136 0.000 1.127 112 A CA -1.488 50.679 52.037 0.217 0.000 0.810 112 A CB -0.140 18.958 19.000 0.163 0.000 1.066 112 A HN 0.586 nan 8.150 nan 0.000 0.492 113 P HA 0.177 nan 4.420 nan 0.000 0.275 113 P C -0.408 176.932 177.300 0.067 0.000 1.227 113 P CA 0.073 63.217 63.100 0.074 0.000 0.781 113 P CB 0.685 32.296 31.700 -0.149 0.000 0.906 114 T N 2.625 117.241 114.554 0.104 0.000 2.729 114 T HA 0.262 4.612 4.350 0.000 0.000 0.296 114 T C 0.229 174.981 174.700 0.087 0.000 0.928 114 T CA -0.133 62.015 62.100 0.081 0.000 1.045 114 T CB 0.021 68.941 68.868 0.086 0.000 0.902 114 T HN 0.090 nan 8.240 nan 0.000 0.500 115 V N 3.934 123.877 119.914 0.047 0.000 2.483 115 V HA 0.649 4.769 4.120 0.000 0.000 0.295 115 V C -0.030 176.081 176.094 0.029 0.000 1.035 115 V CA -0.786 61.535 62.300 0.034 0.000 0.896 115 V CB 1.842 33.645 31.823 -0.034 0.000 0.986 115 V HN 0.953 nan 8.190 nan 0.000 0.447 116 S N 4.884 120.615 115.700 0.051 0.000 2.619 116 S HA 0.650 5.120 4.470 0.000 0.000 0.280 116 S C -0.692 173.811 174.600 -0.162 0.000 1.150 116 S CA -0.410 57.753 58.200 -0.062 0.000 0.978 116 S CB 1.858 65.096 63.200 0.063 0.000 1.041 116 S HN 0.677 nan 8.310 nan 0.000 0.485 117 I N 2.756 123.153 120.570 -0.288 0.000 2.525 117 I HA 0.687 4.857 4.170 0.000 0.000 0.301 117 I C -1.753 174.070 176.117 -0.489 0.000 0.992 117 I CA -1.112 60.105 61.300 -0.138 0.000 1.162 117 I CB 0.911 38.990 38.000 0.132 0.000 1.332 117 I HN 0.607 nan 8.210 nan 0.000 0.458 118 F N 6.921 126.894 119.950 0.038 0.000 2.561 118 F HA 0.527 5.054 4.527 0.000 0.000 0.313 118 F C -2.235 173.455 175.800 -0.184 0.000 1.126 118 F CA -1.870 56.065 58.000 -0.109 0.000 0.918 118 F CB 1.635 40.548 39.000 -0.145 0.000 1.199 118 F HN 0.265 nan 8.300 nan 0.000 0.444 119 P HA 0.307 nan 4.420 nan 0.000 0.277 119 P C -2.751 174.406 177.300 -0.238 0.000 1.271 119 P CA -1.804 61.008 63.100 -0.480 0.000 0.795 119 P CB 0.187 31.381 31.700 -0.844 0.000 1.101 120 P HA 0.031 nan 4.420 nan 0.000 0.266 120 P C 0.233 177.420 177.300 -0.187 0.000 1.195 120 P CA 0.327 63.243 63.100 -0.307 0.000 0.768 120 P CB 0.034 31.410 31.700 -0.541 0.000 0.838 121 S N 0.545 116.159 115.700 -0.143 0.000 2.603 121 S HA 0.107 4.577 4.470 0.000 0.000 0.268 121 S C 1.586 176.139 174.600 -0.078 0.000 1.317 121 S CA -0.077 58.067 58.200 -0.093 0.000 1.012 121 S CB 0.891 64.042 63.200 -0.081 0.000 0.926 121 S HN 0.407 nan 8.310 nan 0.000 0.539 122 S N 1.031 116.701 115.700 -0.049 0.000 2.365 122 S HA -0.195 4.275 4.470 0.000 0.000 0.225 122 S C 1.600 176.180 174.600 -0.034 0.000 1.039 122 S CA 2.004 60.186 58.200 -0.031 0.000 1.033 122 S CB -0.828 62.361 63.200 -0.019 0.000 0.887 122 S HN 0.820 nan 8.310 nan 0.000 0.447 123 E N 0.956 121.133 120.200 -0.039 0.000 2.028 123 E HA -0.146 4.204 4.350 0.000 0.000 0.191 123 E C 2.262 178.835 176.600 -0.044 0.000 0.988 123 E CA 1.297 57.675 56.400 -0.036 0.000 0.799 123 E CB -0.398 29.280 29.700 -0.036 0.000 0.755 123 E HN 0.618 nan 8.360 nan 0.000 0.447 124 Q N 0.349 120.112 119.800 -0.062 0.000 2.152 124 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 124 Q C 2.111 178.068 176.000 -0.072 0.000 0.985 124 Q CA 1.197 56.955 55.803 -0.075 0.000 0.863 124 Q CB -0.106 28.569 28.738 -0.106 0.000 0.904 124 Q HN 0.305 nan 8.270 nan 0.000 0.422 125 L N -0.194 120.986 121.223 -0.072 0.000 2.093 125 L HA -0.171 4.169 4.340 0.000 0.000 0.208 125 L C 2.433 179.290 176.870 -0.022 0.000 1.085 125 L CA 1.527 56.336 54.840 -0.051 0.000 0.755 125 L CB -0.426 41.614 42.059 -0.031 0.000 0.904 125 L HN 0.262 nan 8.230 nan 0.000 0.435 126 T N -1.348 113.194 114.554 -0.019 0.000 2.759 126 T HA -0.185 4.165 4.350 0.000 0.000 0.269 126 T C 1.940 176.631 174.700 -0.015 0.000 1.042 126 T CA 1.673 63.766 62.100 -0.012 0.000 1.140 126 T CB -0.240 68.620 68.868 -0.012 0.000 0.864 126 T HN 0.267 nan 8.240 nan 0.000 0.455 127 S N 0.130 115.815 115.700 -0.024 0.000 2.507 127 S HA 0.231 4.701 4.470 0.000 0.000 0.235 127 S C 1.936 176.523 174.600 -0.022 0.000 0.988 127 S CA 0.731 58.916 58.200 -0.024 0.000 0.944 127 S CB -0.385 62.796 63.200 -0.032 0.000 0.762 127 S HN 0.827 nan 8.310 nan 0.000 0.526 128 G N 0.560 109.347 108.800 -0.021 0.000 2.175 128 G HA2 -0.141 3.819 3.960 0.000 0.000 0.244 128 G HA3 -0.141 3.819 3.960 0.000 0.000 0.244 128 G C 0.213 175.100 174.900 -0.022 0.000 0.982 128 G CA -0.215 44.877 45.100 -0.013 0.000 0.641 128 G HN 0.853 nan 8.290 nan 0.000 0.527 129 G N -0.922 107.850 108.800 -0.047 0.000 2.552 129 G HA2 0.925 4.885 3.960 0.000 0.000 0.324 129 G HA3 0.925 4.885 3.960 0.000 0.000 0.324 129 G C -0.346 174.479 174.900 -0.124 0.000 1.217 129 G CA -0.080 44.978 45.100 -0.070 0.000 0.989 129 G HN 1.736 nan 8.290 nan 0.000 0.490 130 A N -0.094 122.620 122.820 -0.177 0.000 2.500 130 A HA 0.660 4.980 4.320 0.000 0.000 0.288 130 A C -0.607 176.774 177.584 -0.338 0.000 1.045 130 A CA -0.421 51.413 52.037 -0.339 0.000 0.830 130 A CB 1.099 19.804 19.000 -0.492 0.000 1.337 130 A HN 0.850 nan 8.150 nan 0.000 0.400 131 S N 1.119 116.620 115.700 -0.333 0.000 2.552 131 S HA 0.612 5.082 4.470 0.000 0.000 0.314 131 S C -0.200 174.220 174.600 -0.300 0.000 1.099 131 S CA -0.535 57.492 58.200 -0.288 0.000 1.070 131 S CB 1.520 64.597 63.200 -0.206 0.000 0.998 131 S HN 0.766 nan 8.310 nan 0.000 0.474 132 V N 3.567 123.278 119.914 -0.338 0.000 2.481 132 V HA 0.605 4.725 4.120 0.000 0.000 0.286 132 V C -0.062 175.936 176.094 -0.160 0.000 1.042 132 V CA -0.581 61.596 62.300 -0.205 0.000 0.928 132 V CB 1.447 33.159 31.823 -0.186 0.000 0.986 132 V HN 0.635 nan 8.190 nan 0.000 0.462 133 V N 3.020 122.997 119.914 0.105 0.000 2.823 133 V HA 0.543 4.663 4.120 0.000 0.000 0.312 133 V C -0.692 175.568 176.094 0.277 0.000 1.072 133 V CA -0.458 61.907 62.300 0.110 0.000 0.937 133 V CB 2.245 33.969 31.823 -0.165 0.000 1.013 133 V HN 1.012 nan 8.190 nan 0.000 0.430 134 c N 4.655 123.364 118.600 0.182 0.000 2.446 134 c HA 0.687 5.257 4.570 0.000 0.000 0.329 134 c C -0.982 173.111 174.090 0.006 0.000 1.166 134 c CA -0.771 55.616 56.329 0.096 0.000 1.341 134 c CB 0.247 42.775 42.510 0.029 0.000 1.970 134 c HN 0.648 nan 8.230 nan 0.000 0.452 135 F N 5.459 125.541 119.950 0.220 0.000 2.404 135 F HA 0.708 5.235 4.527 0.000 0.000 0.339 135 F C -0.036 175.811 175.800 0.077 0.000 1.105 135 F CA -1.051 57.034 58.000 0.141 0.000 1.087 135 F CB 1.197 40.313 39.000 0.192 0.000 1.143 135 F HN 0.223 nan 8.300 nan 0.000 0.491 136 L N 4.289 125.673 121.223 0.268 0.000 2.401 136 L HA 0.415 4.755 4.340 0.000 0.000 0.263 136 L C -0.610 176.436 176.870 0.292 0.000 1.004 136 L CA -0.526 54.408 54.840 0.157 0.000 0.881 136 L CB 0.671 42.713 42.059 -0.030 0.000 1.219 136 L HN 0.387 nan 8.230 nan 0.000 0.441 137 N N 1.591 120.440 118.700 0.248 0.000 2.466 137 N HA 0.401 5.141 4.740 0.000 0.000 0.294 137 N C -0.297 175.352 175.510 0.232 0.000 1.129 137 N CA -0.775 52.397 53.050 0.204 0.000 0.931 137 N CB 0.778 39.324 38.487 0.099 0.000 1.193 137 N HN 0.395 nan 8.380 nan 0.000 0.500 138 N N -0.211 118.545 118.700 0.094 0.000 2.642 138 N HA -0.209 4.532 4.740 0.000 0.000 0.269 138 N C -1.482 174.119 175.510 0.152 0.000 1.073 138 N CA 0.701 53.777 53.050 0.043 0.000 0.748 138 N CB -1.427 37.092 38.487 0.052 0.000 0.894 138 N HN 0.474 nan 8.380 nan 0.000 0.548 139 F N -1.692 118.336 119.950 0.130 0.000 2.611 139 F HA 0.846 5.374 4.527 0.000 0.000 0.324 139 F C -0.551 175.455 175.800 0.345 0.000 1.061 139 F CA -1.462 56.618 58.000 0.133 0.000 0.954 139 F CB 1.439 40.367 39.000 -0.121 0.000 1.301 139 F HN 0.032 nan 8.300 nan 0.000 0.482 140 Y N 2.023 122.614 120.300 0.485 0.000 2.513 140 Y HA 0.587 5.137 4.550 0.000 0.000 0.340 140 Y C -2.908 173.321 175.900 0.548 0.000 1.055 140 Y CA -2.294 56.087 58.100 0.467 0.000 1.020 140 Y CB 2.673 41.300 38.460 0.280 0.000 1.301 140 Y HN 0.501 nan 8.280 nan 0.000 0.453 141 P HA 0.150 nan 4.420 nan 0.000 0.289 141 P C -0.049 177.280 177.300 0.048 0.000 1.299 141 P CA -0.175 62.595 63.100 -0.551 0.000 0.766 141 P CB 1.151 32.552 31.700 -0.498 0.000 1.226 142 K N -0.671 119.532 120.400 -0.328 0.000 2.147 142 K HA -0.122 4.198 4.320 0.000 0.000 0.205 142 K C 0.255 176.931 176.600 0.126 0.000 1.049 142 K CA 1.020 57.092 56.287 -0.359 0.000 0.936 142 K CB -0.409 31.400 32.500 -1.151 0.000 0.722 142 K HN 0.345 nan 8.250 nan 0.000 0.446 143 D N 0.917 121.325 120.400 0.013 0.000 2.401 143 D HA 0.152 4.792 4.640 0.000 0.000 0.254 143 D C -0.747 175.664 176.300 0.184 0.000 1.192 143 D CA 0.524 54.547 54.000 0.038 0.000 0.885 143 D CB 0.396 41.173 40.800 -0.039 0.000 1.147 143 D HN 0.215 nan 8.370 nan 0.000 0.478 144 I N 2.848 123.523 120.570 0.176 0.000 2.882 144 I HA 0.259 4.430 4.170 0.000 0.000 0.298 144 I C -1.618 174.578 176.117 0.132 0.000 1.462 144 I CA -0.736 60.639 61.300 0.125 0.000 1.000 144 I CB 1.863 39.807 38.000 -0.093 0.000 1.340 144 I HN 0.098 nan 8.210 nan 0.000 0.462 145 N N 3.852 122.580 118.700 0.048 0.000 2.314 145 N HA 0.720 5.461 4.740 0.000 0.000 0.304 145 N C -1.591 173.899 175.510 -0.033 0.000 1.073 145 N CA -0.319 52.754 53.050 0.039 0.000 0.822 145 N CB 2.652 41.153 38.487 0.023 0.000 1.280 145 N HN 0.258 nan 8.380 nan 0.000 0.489 146 V N 1.875 121.768 119.914 -0.034 0.000 2.588 146 V HA 0.458 4.579 4.120 0.000 0.000 0.304 146 V C -0.275 175.755 176.094 -0.107 0.000 1.042 146 V CA -0.742 61.480 62.300 -0.131 0.000 0.877 146 V CB 1.938 33.653 31.823 -0.180 0.000 0.996 146 V HN 0.468 nan 8.190 nan 0.000 0.425 147 K N 3.206 123.500 120.400 -0.176 0.000 2.292 147 K HA 0.468 4.789 4.320 0.000 0.000 0.257 147 K C -1.573 174.896 176.600 -0.218 0.000 0.940 147 K CA -0.437 55.787 56.287 -0.105 0.000 0.811 147 K CB 1.793 34.255 32.500 -0.064 0.000 1.120 147 K HN 0.592 nan 8.250 nan 0.000 0.428 148 W N 2.891 124.188 121.300 -0.005 0.000 2.361 148 W HA 0.317 4.977 4.660 0.000 0.000 0.309 148 W C -0.009 176.496 176.519 -0.023 0.000 1.122 148 W CA -0.477 56.867 57.345 -0.002 0.000 1.208 148 W CB 1.040 30.511 29.460 0.019 0.000 1.246 148 W HN 0.157 nan 8.180 nan 0.000 0.490 149 K N 4.546 125.055 120.400 0.181 0.000 2.394 149 K HA 0.469 4.789 4.320 0.000 0.000 0.260 149 K C -0.840 175.757 176.600 -0.005 0.000 0.967 149 K CA -0.699 55.619 56.287 0.051 0.000 0.855 149 K CB 1.444 33.932 32.500 -0.021 0.000 1.101 149 K HN 0.355 nan 8.250 nan 0.000 0.433 150 I N 3.355 123.874 120.570 -0.086 0.000 2.307 150 I HA 0.051 4.221 4.170 0.000 0.000 0.289 150 I C -0.345 175.571 176.117 -0.336 0.000 1.021 150 I CA -0.253 60.871 61.300 -0.293 0.000 1.224 150 I CB 1.097 38.922 38.000 -0.292 0.000 1.376 150 I HN 0.640 nan 8.210 nan 0.000 0.470 151 D N 5.826 126.009 120.400 -0.361 0.000 2.686 151 D HA -0.206 4.434 4.640 0.000 0.000 0.235 151 D C 1.206 177.420 176.300 -0.143 0.000 1.160 151 D CA 1.632 55.503 54.000 -0.214 0.000 0.645 151 D CB -0.844 39.886 40.800 -0.116 0.000 1.039 151 D HN 1.090 nan 8.370 nan 0.000 0.423 152 G N -1.110 107.610 108.800 -0.134 0.000 2.284 152 G HA2 -0.353 3.607 3.960 0.000 0.000 0.261 152 G HA3 -0.353 3.607 3.960 0.000 0.000 0.261 152 G C 0.490 175.349 174.900 -0.069 0.000 0.997 152 G CA 0.686 45.734 45.100 -0.086 0.000 0.621 152 G HN 0.839 nan 8.290 nan 0.000 0.534 153 S N 0.848 116.497 115.700 -0.084 0.000 2.499 153 S HA 0.457 4.927 4.470 0.000 0.000 0.275 153 S C 0.400 174.976 174.600 -0.041 0.000 1.257 153 S CA -0.179 57.983 58.200 -0.063 0.000 1.050 153 S CB 0.964 64.115 63.200 -0.081 0.000 0.937 153 S HN 0.425 nan 8.310 nan 0.000 0.490 154 E N 2.230 122.423 120.200 -0.012 0.000 2.398 154 E HA 0.114 4.464 4.350 0.000 0.000 0.263 154 E C -0.298 176.323 176.600 0.036 0.000 1.046 154 E CA -0.093 56.320 56.400 0.022 0.000 0.908 154 E CB 0.495 30.208 29.700 0.021 0.000 0.963 154 E HN 0.417 nan 8.360 nan 0.000 0.431 155 R N 2.461 123.015 120.500 0.089 0.000 2.451 155 R HA 0.127 4.468 4.340 0.000 0.000 0.307 155 R C 0.199 176.565 176.300 0.111 0.000 0.965 155 R CA -0.046 56.104 56.100 0.083 0.000 0.865 155 R CB 0.918 31.266 30.300 0.080 0.000 1.174 155 R HN 0.575 nan 8.270 nan 0.000 0.455 156 Q N 1.502 121.346 119.800 0.073 0.000 2.259 156 Q HA 0.216 4.556 4.340 0.000 0.000 0.201 156 Q C -0.213 175.820 176.000 0.056 0.000 0.938 156 Q CA 0.400 56.249 55.803 0.076 0.000 0.872 156 Q CB 0.406 29.179 28.738 0.058 0.000 0.971 156 Q HN 0.568 nan 8.270 nan 0.000 0.494 157 N N 0.648 119.368 118.700 0.033 0.000 2.497 157 N HA 0.125 4.865 4.740 0.000 0.000 0.271 157 N C 0.345 175.852 175.510 -0.005 0.000 1.142 157 N CA 0.966 54.027 53.050 0.017 0.000 0.965 157 N CB 1.180 39.675 38.487 0.013 0.000 1.077 157 N HN 0.397 nan 8.380 nan 0.000 0.462 158 G N 0.605 109.400 108.800 -0.008 0.000 2.182 158 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 158 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 158 G C -0.299 174.560 174.900 -0.067 0.000 1.042 158 G CA -0.219 44.859 45.100 -0.037 0.000 0.775 158 G HN 0.445 nan 8.290 nan 0.000 0.501 159 V N 0.737 120.639 119.914 -0.021 0.000 2.435 159 V HA 0.680 4.801 4.120 0.000 0.000 0.290 159 V C 0.573 176.691 176.094 0.039 0.000 1.030 159 V CA -0.648 61.649 62.300 -0.006 0.000 0.881 159 V CB 1.806 33.698 31.823 0.114 0.000 0.983 159 V HN 0.307 nan 8.190 nan 0.000 0.445 160 L N 5.459 126.701 121.223 0.031 0.000 2.319 160 L HA 0.576 4.916 4.340 0.000 0.000 0.281 160 L C -0.411 176.503 176.870 0.072 0.000 1.005 160 L CA -0.410 54.462 54.840 0.053 0.000 0.828 160 L CB 1.592 43.667 42.059 0.026 0.000 1.227 160 L HN 0.599 nan 8.230 nan 0.000 0.415 161 N N 1.572 120.321 118.700 0.081 0.000 2.430 161 N HA 0.521 5.261 4.740 0.000 0.000 0.298 161 N C -0.934 174.589 175.510 0.022 0.000 1.130 161 N CA -0.498 52.548 53.050 -0.007 0.000 0.894 161 N CB 2.223 40.673 38.487 -0.062 0.000 1.209 161 N HN 0.353 nan 8.380 nan 0.000 0.503 162 S N 0.731 116.374 115.700 -0.094 0.000 2.689 162 S HA 0.346 4.816 4.470 0.000 0.000 0.274 162 S C -1.482 173.116 174.600 -0.003 0.000 1.176 162 S CA -0.750 57.489 58.200 0.066 0.000 1.014 162 S CB 0.373 63.624 63.200 0.086 0.000 1.071 162 S HN 0.388 nan 8.310 nan 0.000 0.478 163 W N 3.323 124.701 121.300 0.129 0.000 2.375 163 W HA 0.366 5.026 4.660 0.000 0.000 0.336 163 W C 0.885 177.475 176.519 0.118 0.000 1.160 163 W CA -0.492 56.940 57.345 0.144 0.000 1.266 163 W CB 1.693 31.233 29.460 0.134 0.000 1.195 163 W HN 0.714 nan 8.180 nan 0.000 0.599 164 T N -0.870 113.884 114.554 0.333 0.000 2.934 164 T HA 0.187 4.537 4.350 0.000 0.000 0.283 164 T C 0.121 174.973 174.700 0.252 0.000 1.005 164 T CA -0.847 61.380 62.100 0.212 0.000 1.041 164 T CB 1.632 70.556 68.868 0.094 0.000 1.042 164 T HN 0.236 nan 8.240 nan 0.000 0.505 165 D N 1.160 121.650 120.400 0.149 0.000 2.390 165 D HA -0.023 4.617 4.640 0.000 0.000 0.236 165 D C 0.469 176.756 176.300 -0.022 0.000 1.189 165 D CA 0.248 54.316 54.000 0.114 0.000 0.887 165 D CB 0.455 41.285 40.800 0.050 0.000 1.198 165 D HN 0.669 nan 8.370 nan 0.000 0.444 166 Q N 1.333 121.036 119.800 -0.162 0.000 2.263 166 Q HA -0.091 4.249 4.340 0.000 0.000 0.289 166 Q C -0.085 175.727 176.000 -0.313 0.000 1.061 166 Q CA -0.004 55.426 55.803 -0.621 0.000 0.927 166 Q CB 0.520 28.962 28.738 -0.493 0.000 1.154 166 Q HN 0.320 nan 8.270 nan 0.000 0.378 167 D N 2.569 122.778 120.400 -0.319 0.000 2.472 167 D HA -0.090 4.550 4.640 0.000 0.000 0.248 167 D C 0.736 176.961 176.300 -0.125 0.000 1.174 167 D CA 0.511 54.408 54.000 -0.172 0.000 0.883 167 D CB 0.884 41.594 40.800 -0.150 0.000 1.149 167 D HN 0.716 nan 8.370 nan 0.000 0.488 168 S N 3.514 119.168 115.700 -0.078 0.000 2.537 168 S HA -0.122 4.348 4.470 0.000 0.000 0.240 168 S C 1.285 175.861 174.600 -0.040 0.000 0.981 168 S CA 0.780 58.952 58.200 -0.046 0.000 0.948 168 S CB 0.195 63.380 63.200 -0.025 0.000 0.759 168 S HN 0.526 nan 8.310 nan 0.000 0.531 169 K N 0.625 120.994 120.400 -0.051 0.000 2.312 169 K HA 0.098 4.418 4.320 0.000 0.000 0.206 169 K C 1.164 177.735 176.600 -0.049 0.000 1.121 169 K CA 0.923 57.186 56.287 -0.041 0.000 0.923 169 K CB 0.101 32.580 32.500 -0.035 0.000 1.162 169 K HN 0.493 nan 8.250 nan 0.000 0.478 170 D N -0.958 119.404 120.400 -0.063 0.000 2.398 170 D HA 0.083 4.723 4.640 0.000 0.000 0.210 170 D C -0.146 176.098 176.300 -0.094 0.000 1.094 170 D CA 0.044 54.003 54.000 -0.067 0.000 0.839 170 D CB 0.713 41.480 40.800 -0.055 0.000 0.963 170 D HN -0.095 nan 8.370 nan 0.000 0.506 171 S N -0.858 114.775 115.700 -0.113 0.000 3.586 171 S HA -0.163 4.308 4.470 0.000 0.000 0.309 171 S C 0.467 174.981 174.600 -0.142 0.000 1.195 171 S CA 0.973 59.091 58.200 -0.136 0.000 0.895 171 S CB -2.335 60.787 63.200 -0.130 0.000 0.983 171 S HN 0.860 nan 8.310 nan 0.000 0.563 172 T N -1.386 113.060 114.554 -0.181 0.000 2.923 172 T HA 0.795 5.145 4.350 0.000 0.000 0.281 172 T C -0.326 174.090 174.700 -0.473 0.000 0.995 172 T CA -0.593 61.417 62.100 -0.151 0.000 0.985 172 T CB 1.142 69.968 68.868 -0.071 0.000 1.114 172 T HN 0.166 nan 8.240 nan 0.000 0.548 173 Y N -0.988 119.110 120.300 -0.337 0.000 2.598 173 Y HA 0.707 5.257 4.550 0.001 0.000 0.340 173 Y C 0.505 175.938 175.900 -0.778 0.000 1.038 173 Y CA -0.852 56.954 58.100 -0.490 0.000 1.100 173 Y CB 2.628 40.769 38.460 -0.532 0.000 1.281 173 Y HN 0.818 nan 8.280 nan 0.000 0.488 174 S N 1.619 117.183 115.700 -0.228 0.000 2.697 174 S HA 0.764 5.234 4.470 0.000 0.000 0.289 174 S C -1.490 173.189 174.600 0.132 0.000 1.149 174 S CA -0.927 57.254 58.200 -0.032 0.000 0.850 174 S CB 2.228 65.425 63.200 -0.006 0.000 1.151 174 S HN 0.632 nan 8.310 nan 0.000 0.491 175 M N 2.014 121.711 119.600 0.161 0.000 2.414 175 M HA 0.502 4.982 4.480 0.000 0.000 0.287 175 M C -1.723 174.578 176.300 0.001 0.000 1.181 175 M CA -0.372 54.843 55.300 -0.142 0.000 0.933 175 M CB 1.935 34.196 32.600 -0.565 0.000 1.732 175 M HN 0.713 nan 8.290 nan 0.000 0.486 176 S N 2.541 118.247 115.700 0.010 0.000 2.472 176 S HA 0.727 5.197 4.470 0.000 0.000 0.303 176 S C -0.922 173.704 174.600 0.043 0.000 1.099 176 S CA -0.529 57.777 58.200 0.176 0.000 1.077 176 S CB 1.908 65.321 63.200 0.354 0.000 1.031 176 S HN 0.717 nan 8.310 nan 0.000 0.487 177 S N 1.868 117.631 115.700 0.104 0.000 2.472 177 S HA 0.736 5.206 4.470 0.000 0.000 0.303 177 S C -0.924 173.857 174.600 0.300 0.000 1.099 177 S CA -0.405 57.920 58.200 0.207 0.000 1.077 177 S CB 1.206 64.579 63.200 0.288 0.000 1.031 177 S HN 0.846 nan 8.310 nan 0.000 0.487 178 T N 4.530 119.177 114.554 0.154 0.000 2.881 178 T HA 0.424 4.774 4.350 0.000 0.000 0.291 178 T C -1.224 173.304 174.700 -0.287 0.000 0.990 178 T CA -0.401 61.664 62.100 -0.058 0.000 0.976 178 T CB 1.077 69.906 68.868 -0.066 0.000 0.970 178 T HN 0.517 nan 8.240 nan 0.000 0.438 179 L N 4.335 125.147 121.223 -0.685 0.000 2.265 179 L HA 0.673 5.013 4.340 0.000 0.000 0.289 179 L C -0.348 176.255 176.870 -0.446 0.000 1.033 179 L CA 0.221 54.599 54.840 -0.769 0.000 0.814 179 L CB 0.904 42.105 42.059 -1.429 0.000 1.203 179 L HN 0.584 nan 8.230 nan 0.000 0.423 180 T N 6.427 120.816 114.554 -0.275 0.000 2.823 180 T HA 0.812 5.162 4.350 0.000 0.000 0.279 180 T C -0.682 173.938 174.700 -0.133 0.000 0.998 180 T CA -0.444 61.541 62.100 -0.192 0.000 0.994 180 T CB 1.361 70.150 68.868 -0.133 0.000 0.960 180 T HN 0.525 nan 8.240 nan 0.000 0.448 181 L N -0.584 120.575 121.223 -0.107 0.000 2.630 181 L HA 0.791 5.131 4.340 0.000 0.000 0.258 181 L C 0.317 177.172 176.870 -0.024 0.000 1.072 181 L CA -1.353 53.465 54.840 -0.037 0.000 0.885 181 L CB 0.267 42.337 42.059 0.019 0.000 1.502 181 L HN 0.645 nan 8.230 nan 0.000 0.406 182 T N -3.006 111.559 114.554 0.018 0.000 2.860 182 T HA 0.210 4.560 4.350 0.000 0.000 0.299 182 T C 0.890 175.630 174.700 0.066 0.000 1.045 182 T CA 0.072 62.187 62.100 0.025 0.000 1.071 182 T CB 0.842 69.731 68.868 0.035 0.000 0.985 182 T HN 0.879 nan 8.240 nan 0.000 0.537 183 K N 0.620 121.051 120.400 0.052 0.000 2.063 183 K HA -0.205 4.115 4.320 0.000 0.000 0.208 183 K C 1.405 178.099 176.600 0.156 0.000 1.048 183 K CA 1.995 58.343 56.287 0.102 0.000 0.928 183 K CB -0.289 32.245 32.500 0.057 0.000 0.713 183 K HN 0.652 nan 8.250 nan 0.000 0.442 184 D N 0.691 121.151 120.400 0.099 0.000 2.097 184 D HA -0.136 4.504 4.640 0.000 0.000 0.197 184 D C 1.816 178.180 176.300 0.106 0.000 0.984 184 D CA 1.175 55.224 54.000 0.082 0.000 0.826 184 D CB -0.143 40.686 40.800 0.049 0.000 0.973 184 D HN 0.351 nan 8.370 nan 0.000 0.460 185 E N -0.346 119.932 120.200 0.131 0.000 2.049 185 E HA -0.233 4.117 4.350 0.000 0.000 0.198 185 E C 2.037 178.816 176.600 0.298 0.000 1.007 185 E CA 0.920 57.433 56.400 0.189 0.000 0.809 185 E CB -0.268 29.532 29.700 0.167 0.000 0.749 185 E HN 0.281 nan 8.360 nan 0.000 0.450 186 Y N 1.866 122.255 120.300 0.147 0.000 2.069 186 Y HA -0.279 4.271 4.550 0.000 0.000 0.278 186 Y C 1.768 177.808 175.900 0.233 0.000 1.175 186 Y CA 2.012 60.226 58.100 0.189 0.000 1.134 186 Y CB -0.151 38.333 38.460 0.039 0.000 0.965 186 Y HN 0.018 nan 8.280 nan 0.000 0.498 187 E N -0.484 119.781 120.200 0.109 0.000 2.516 187 E HA -0.081 4.269 4.350 0.000 0.000 0.199 187 E C 1.519 178.079 176.600 -0.068 0.000 1.069 187 E CA 0.099 56.477 56.400 -0.036 0.000 0.876 187 E CB -0.042 29.687 29.700 0.048 0.000 0.843 187 E HN 0.399 nan 8.360 nan 0.000 0.530 188 R N 0.513 120.970 120.500 -0.072 0.000 2.426 188 R HA 0.112 4.452 4.340 0.000 0.000 0.263 188 R C -0.331 175.600 176.300 -0.615 0.000 0.961 188 R CA 0.204 56.136 56.100 -0.280 0.000 1.086 188 R CB 0.251 30.372 30.300 -0.298 0.000 1.186 188 R HN 0.113 nan 8.270 nan 0.000 0.537 189 H N -2.032 116.998 119.070 -0.066 0.000 3.079 189 H HA 0.035 4.591 4.556 0.000 0.000 0.356 189 H C -0.259 174.945 175.328 -0.206 0.000 1.221 189 H CA -0.680 55.279 56.048 -0.149 0.000 1.185 189 H CB 1.729 31.370 29.762 -0.202 0.000 1.882 189 H HN -0.104 nan 8.280 nan 0.000 0.543 190 N N 0.894 119.523 118.700 -0.119 0.000 2.368 190 N HA -0.080 4.660 4.740 0.000 0.000 0.178 190 N C -0.032 175.363 175.510 -0.192 0.000 1.021 190 N CA 0.712 53.695 53.050 -0.111 0.000 0.875 190 N CB 0.599 39.043 38.487 -0.072 0.000 1.020 190 N HN 0.472 nan 8.380 nan 0.000 0.433 191 S N -1.036 114.422 115.700 -0.403 0.000 2.503 191 S HA 0.504 4.974 4.470 0.000 0.000 0.301 191 S C -1.393 172.743 174.600 -0.774 0.000 1.087 191 S CA -0.736 57.215 58.200 -0.415 0.000 1.042 191 S CB 1.106 64.161 63.200 -0.243 0.000 1.043 191 S HN 0.154 nan 8.310 nan 0.000 0.489 192 Y N 0.848 120.864 120.300 -0.473 0.000 2.338 192 Y HA 0.549 5.100 4.550 0.000 0.000 0.333 192 Y C 0.442 176.195 175.900 -0.244 0.000 0.968 192 Y CA -0.530 57.348 58.100 -0.369 0.000 1.123 192 Y CB 2.470 40.574 38.460 -0.594 0.000 1.165 192 Y HN 0.744 nan 8.280 nan 0.000 0.452 193 T N 2.106 116.690 114.554 0.050 0.000 2.912 193 T HA 0.438 4.788 4.350 0.000 0.000 0.288 193 T C -1.334 173.297 174.700 -0.114 0.000 1.030 193 T CA -0.580 61.505 62.100 -0.025 0.000 1.020 193 T CB 1.565 70.390 68.868 -0.072 0.000 1.056 193 T HN 0.691 nan 8.240 nan 0.000 0.480 194 c N 3.033 121.458 118.600 -0.291 0.000 2.455 194 c HA 0.469 5.039 4.570 0.000 0.000 0.321 194 c C -0.446 173.416 174.090 -0.380 0.000 1.102 194 c CA -0.520 55.438 56.329 -0.618 0.000 1.413 194 c CB -0.756 41.364 42.510 -0.649 0.000 1.952 194 c HN 0.894 nan 8.230 nan 0.000 0.428 195 E N 3.168 123.161 120.200 -0.346 0.000 2.166 195 E HA 0.616 4.966 4.350 0.000 0.000 0.275 195 E C -0.444 176.027 176.600 -0.216 0.000 0.941 195 E CA -0.209 56.062 56.400 -0.215 0.000 0.784 195 E CB 1.914 31.524 29.700 -0.149 0.000 1.115 195 E HN 0.783 nan 8.360 nan 0.000 0.399 196 A N 2.674 125.393 122.820 -0.167 0.000 2.303 196 A HA 0.510 4.830 4.320 0.000 0.000 0.320 196 A C -0.382 177.149 177.584 -0.087 0.000 1.192 196 A CA -0.664 51.282 52.037 -0.152 0.000 0.821 196 A CB 0.917 19.811 19.000 -0.177 0.000 1.188 196 A HN 0.516 nan 8.150 nan 0.000 0.492 197 T N 2.174 116.693 114.554 -0.059 0.000 2.779 197 T HA 0.628 4.978 4.350 0.000 0.000 0.280 197 T C -0.562 174.169 174.700 0.051 0.000 0.987 197 T CA -0.252 61.842 62.100 -0.011 0.000 0.966 197 T CB 0.682 69.540 68.868 -0.016 0.000 0.933 197 T HN 0.749 nan 8.240 nan 0.000 0.442 198 H N 1.305 120.333 119.070 -0.070 0.000 3.046 198 H HA 0.284 4.840 4.556 0.000 0.000 0.363 198 H C 0.767 176.080 175.328 -0.024 0.000 1.203 198 H CA -0.710 55.299 56.048 -0.066 0.000 1.169 198 H CB 2.073 31.773 29.762 -0.103 0.000 1.851 198 H HN 0.641 nan 8.280 nan 0.000 0.546 199 K N 0.863 120.900 120.400 -0.605 0.000 2.071 199 K HA -0.217 4.103 4.320 0.000 0.000 0.217 199 K C 1.539 177.994 176.600 -0.241 0.000 1.054 199 K CA 3.005 59.052 56.287 -0.399 0.000 0.937 199 K CB -0.399 31.837 32.500 -0.440 0.000 0.719 199 K HN 0.730 nan 8.250 nan 0.000 0.454 200 T N -1.769 112.633 114.554 -0.254 0.000 2.896 200 T HA -0.125 4.225 4.350 0.000 0.000 0.270 200 T C 1.003 175.722 174.700 0.033 0.000 1.104 200 T CA 1.163 63.270 62.100 0.012 0.000 1.115 200 T CB -0.168 68.830 68.868 0.217 0.000 0.843 200 T HN 0.151 nan 8.240 nan 0.000 0.523 201 S N -0.142 115.568 115.700 0.016 0.000 2.548 201 S HA 0.475 4.945 4.470 0.000 0.000 0.276 201 S C 1.046 175.646 174.600 -0.001 0.000 1.129 201 S CA -0.201 58.011 58.200 0.020 0.000 0.931 201 S CB 1.817 65.041 63.200 0.040 0.000 1.068 201 S HN 0.404 nan 8.310 nan 0.000 0.480 202 T N 1.071 115.623 114.554 -0.002 0.000 2.857 202 T HA 0.088 4.439 4.350 0.000 0.000 0.266 202 T C 1.035 175.730 174.700 -0.009 0.000 1.048 202 T CA 0.952 63.047 62.100 -0.008 0.000 1.139 202 T CB -0.433 68.431 68.868 -0.006 0.000 0.874 202 T HN 0.754 nan 8.240 nan 0.000 0.455 203 S N 1.920 117.616 115.700 -0.006 0.000 2.621 203 S HA 0.649 5.119 4.470 0.000 0.000 0.302 203 S C -2.970 171.623 174.600 -0.012 0.000 1.093 203 S CA -1.795 56.399 58.200 -0.011 0.000 1.017 203 S CB 1.721 64.915 63.200 -0.011 0.000 1.077 203 S HN 0.115 nan 8.310 nan 0.000 0.517 204 P HA 0.272 nan 4.420 nan 0.000 0.271 204 P C -0.827 176.453 177.300 -0.033 0.000 1.233 204 P CA -0.338 62.744 63.100 -0.031 0.000 0.789 204 P CB 0.311 31.984 31.700 -0.046 0.000 0.951 205 I N 0.934 121.478 120.570 -0.044 0.000 2.312 205 I HA 0.198 4.369 4.170 0.000 0.000 0.290 205 I C -0.156 175.917 176.117 -0.074 0.000 1.008 205 I CA -0.687 60.585 61.300 -0.047 0.000 1.226 205 I CB 1.324 39.297 38.000 -0.044 0.000 1.371 205 I HN -0.031 nan 8.210 nan 0.000 0.468 206 V N 7.233 127.108 119.914 -0.064 0.000 2.448 206 V HA 0.511 4.631 4.120 0.000 0.000 0.295 206 V C -0.147 175.906 176.094 -0.069 0.000 1.025 206 V CA -0.790 61.462 62.300 -0.081 0.000 0.859 206 V CB 1.695 33.478 31.823 -0.068 0.000 0.988 206 V HN 0.544 nan 8.190 nan 0.000 0.431 207 K N 3.028 123.376 120.400 -0.087 0.000 2.371 207 K HA 0.873 5.193 4.320 0.000 0.000 0.251 207 K C -0.554 176.022 176.600 -0.040 0.000 0.934 207 K CA -0.434 55.820 56.287 -0.055 0.000 0.798 207 K CB 2.471 34.935 32.500 -0.061 0.000 1.204 207 K HN 0.932 nan 8.250 nan 0.000 0.427 208 S N 0.502 116.212 115.700 0.017 0.000 2.636 208 S HA 0.782 5.252 4.470 0.000 0.000 0.266 208 S C -1.329 173.354 174.600 0.139 0.000 1.147 208 S CA -1.000 57.218 58.200 0.029 0.000 0.815 208 S CB 1.037 64.202 63.200 -0.059 0.000 1.119 208 S HN 0.537 nan 8.310 nan 0.000 0.470 209 F N -0.883 119.134 119.950 0.111 0.000 2.686 209 F HA 0.725 5.252 4.527 0.001 0.000 0.311 209 F C -1.424 174.462 175.800 0.143 0.000 1.128 209 F CA -0.975 57.087 58.000 0.103 0.000 0.946 209 F CB 1.242 40.304 39.000 0.103 0.000 1.336 209 F HN 0.647 nan 8.300 nan 0.000 0.457 210 N N 2.106 121.006 118.700 0.333 0.000 2.399 210 N HA 0.298 5.039 4.740 0.000 0.000 0.280 210 N C 0.245 175.939 175.510 0.306 0.000 1.008 210 N CA -0.719 52.451 53.050 0.199 0.000 0.894 210 N CB 2.478 41.020 38.487 0.091 0.000 1.273 210 N HN 0.645 nan 8.380 nan 0.000 0.486 211 R N 1.224 121.902 120.500 0.297 0.000 2.105 211 R HA -0.150 4.190 4.340 0.000 0.000 0.239 211 R C 1.178 177.554 176.300 0.126 0.000 1.135 211 R CA 1.383 57.622 56.100 0.232 0.000 0.967 211 R CB -0.284 30.083 30.300 0.111 0.000 0.861 211 R HN 0.600 nan 8.270 nan 0.000 0.442 212 N N 1.441 120.190 118.700 0.082 0.000 2.680 212 N HA -0.114 4.626 4.740 0.000 0.000 0.197 212 N C -0.235 175.309 175.510 0.057 0.000 1.288 212 N CA 0.731 53.812 53.050 0.051 0.000 0.924 212 N CB -0.075 38.427 38.487 0.025 0.000 1.025 212 N HN 0.356 nan 8.380 nan 0.000 0.447 213 E N 0.000 120.250 120.200 0.083 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.442 56.400 0.070 0.000 0.976 213 E CB 0.000 29.749 29.700 0.081 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440