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 2flf_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRARLYAAFR QVGEDLFAQG LISATAGNFS VRTKGGFLIT KSGVQKARLT DATA SEQUENCE PEDLLEVPLE GPIPEGASVE SVVHREVYRR TGARALVHAH PRVAVALSFH DATA SEQUENCE LSRLRPLDLE GQHYLKEVPV LAPXXXXATE EAALSVAEAL REHRACLLRG DATA SEQUENCE HGAFAVGLKE APEEALLEAY GLMTTLEESA QILLYHRLWQ GAGP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 R N 0.598 121.119 120.500 0.035 0.000 2.244 2 R HA -0.124 4.217 4.340 0.001 0.000 0.252 2 R C 1.832 178.174 176.300 0.070 0.000 1.177 2 R CA 1.931 58.052 56.100 0.034 0.000 1.004 2 R CB -0.496 29.796 30.300 -0.015 0.000 0.873 2 R HN 0.661 nan 8.270 nan 0.000 0.469 3 A N 0.203 123.066 122.820 0.071 0.000 1.874 3 A HA -0.064 4.257 4.320 0.001 0.000 0.214 3 A C 2.285 179.974 177.584 0.174 0.000 1.189 3 A CA 0.807 52.910 52.037 0.111 0.000 0.615 3 A CB -0.294 18.748 19.000 0.069 0.000 0.830 3 A HN 0.150 nan 8.150 nan 0.000 0.443 4 R N -0.672 119.903 120.500 0.125 0.000 2.070 4 R HA -0.005 4.335 4.340 0.001 0.000 0.232 4 R C 1.944 178.336 176.300 0.154 0.000 1.138 4 R CA 1.406 57.577 56.100 0.118 0.000 0.936 4 R CB -0.586 29.764 30.300 0.083 0.000 0.839 4 R HN 0.496 nan 8.270 nan 0.000 0.429 5 L N 0.430 121.760 121.223 0.180 0.000 2.549 5 L HA -0.197 4.144 4.340 0.001 0.000 0.230 5 L C 1.959 179.055 176.870 0.376 0.000 1.162 5 L CA 0.604 55.602 54.840 0.263 0.000 0.834 5 L CB -0.251 41.965 42.059 0.261 0.000 0.947 5 L HN 0.280 nan 8.230 nan 0.000 0.452 6 Y N -0.010 120.385 120.300 0.158 0.000 2.205 6 Y HA -0.071 4.480 4.550 0.001 0.000 0.292 6 Y C 2.439 178.440 175.900 0.169 0.000 1.119 6 Y CA 0.952 59.133 58.100 0.135 0.000 1.117 6 Y CB -0.545 37.945 38.460 0.050 0.000 1.037 6 Y HN 0.063 nan 8.280 nan 0.000 0.510 7 A N 1.444 124.252 122.820 -0.021 0.000 1.915 7 A HA -0.300 4.021 4.320 0.001 0.000 0.220 7 A C 2.441 179.953 177.584 -0.119 0.000 1.198 7 A CA 2.880 54.843 52.037 -0.124 0.000 0.647 7 A CB -1.742 17.262 19.000 0.008 0.000 0.825 7 A HN 0.707 nan 8.150 nan 0.000 0.456 8 A N -0.822 121.996 122.820 -0.005 0.000 1.848 8 A HA -0.110 4.211 4.320 0.001 0.000 0.217 8 A C 1.896 179.440 177.584 -0.065 0.000 1.220 8 A CA 1.986 54.005 52.037 -0.029 0.000 0.645 8 A CB -1.200 17.817 19.000 0.029 0.000 0.842 8 A HN 0.517 nan 8.150 nan 0.000 0.451 9 F N -0.462 119.452 119.950 -0.061 0.000 2.015 9 F HA -0.274 4.254 4.527 0.001 0.000 0.297 9 F C 2.470 178.223 175.800 -0.078 0.000 1.141 9 F CA 2.447 60.476 58.000 0.047 0.000 1.192 9 F CB -0.888 38.223 39.000 0.185 0.000 0.957 9 F HN 0.289 nan 8.300 nan 0.000 0.491 10 R N 0.718 121.195 120.500 -0.039 0.000 2.191 10 R HA -0.305 4.036 4.340 0.001 0.000 0.248 10 R C 2.151 178.376 176.300 -0.125 0.000 1.127 10 R CA 2.448 58.436 56.100 -0.186 0.000 0.943 10 R CB -1.162 28.824 30.300 -0.523 0.000 0.891 10 R HN 0.524 nan 8.270 nan 0.000 0.439 11 Q N -0.681 119.013 119.800 -0.176 0.000 2.002 11 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 11 Q C 2.055 177.857 176.000 -0.330 0.000 0.988 11 Q CA 2.506 58.187 55.803 -0.203 0.000 0.843 11 Q CB -0.154 28.468 28.738 -0.195 0.000 0.908 11 Q HN 0.339 nan 8.270 nan 0.000 0.420 12 V N 0.470 120.104 119.914 -0.467 0.000 2.453 12 V HA -0.274 3.847 4.120 0.001 0.000 0.252 12 V C 2.191 177.918 176.094 -0.612 0.000 1.068 12 V CA 1.914 63.730 62.300 -0.807 0.000 1.070 12 V CB -1.153 30.131 31.823 -0.897 0.000 0.664 12 V HN 0.637 nan 8.190 nan 0.000 0.461 13 G N -0.583 108.060 108.800 -0.261 0.000 2.414 13 G HA2 -0.192 3.769 3.960 0.001 0.000 0.215 13 G HA3 -0.192 3.769 3.960 0.001 0.000 0.215 13 G C 1.422 176.350 174.900 0.046 0.000 1.188 13 G CA 0.762 45.899 45.100 0.062 0.000 0.783 13 G HN 0.564 nan 8.290 nan 0.000 0.537 14 E N 0.752 120.952 120.200 -0.000 0.000 2.038 14 E HA -0.139 4.212 4.350 0.001 0.000 0.195 14 E C 2.173 178.796 176.600 0.038 0.000 1.000 14 E CA 1.285 57.717 56.400 0.053 0.000 0.803 14 E CB -0.134 29.572 29.700 0.010 0.000 0.750 14 E HN 0.277 nan 8.360 nan 0.000 0.448 15 D N 0.588 120.931 120.400 -0.094 0.000 2.144 15 D HA -0.123 4.518 4.640 0.001 0.000 0.200 15 D C 1.917 178.233 176.300 0.027 0.000 0.978 15 D CA 0.567 54.527 54.000 -0.067 0.000 0.833 15 D CB -0.206 40.484 40.800 -0.183 0.000 0.961 15 D HN 0.021 nan 8.370 nan 0.000 0.470 16 L N 0.063 121.276 121.223 -0.017 0.000 2.046 16 L HA -0.103 4.238 4.340 0.001 0.000 0.208 16 L C 2.059 179.027 176.870 0.164 0.000 1.077 16 L CA 1.220 56.128 54.840 0.112 0.000 0.747 16 L CB -0.856 41.229 42.059 0.043 0.000 0.896 16 L HN -0.012 nan 8.230 nan 0.000 0.432 17 F N -0.043 119.927 119.950 0.034 0.000 2.186 17 F HA -0.092 4.435 4.527 0.001 0.000 0.299 17 F C 2.231 178.053 175.800 0.036 0.000 1.090 17 F CA 0.986 59.013 58.000 0.044 0.000 1.307 17 F CB -0.680 38.346 39.000 0.044 0.000 1.019 17 F HN 0.081 nan 8.300 nan 0.000 0.489 18 A N 0.207 122.948 122.820 -0.132 0.000 1.841 18 A HA -0.229 4.092 4.320 0.001 0.000 0.216 18 A C 2.050 179.530 177.584 -0.174 0.000 1.199 18 A CA 1.599 53.506 52.037 -0.216 0.000 0.621 18 A CB -1.090 17.870 19.000 -0.066 0.000 0.835 18 A HN 0.467 nan 8.150 nan 0.000 0.445 19 Q N -0.647 119.119 119.800 -0.056 0.000 2.594 19 Q HA 0.023 4.364 4.340 0.001 0.000 0.219 19 Q C 1.019 176.995 176.000 -0.040 0.000 0.980 19 Q CA 0.689 56.474 55.803 -0.029 0.000 0.962 19 Q CB -0.695 28.058 28.738 0.025 0.000 0.987 19 Q HN 0.963 nan 8.270 nan 0.000 0.553 20 G N 1.034 109.779 108.800 -0.092 0.000 2.305 20 G HA2 -0.264 3.696 3.960 0.001 0.000 0.287 20 G HA3 -0.264 3.696 3.960 0.001 0.000 0.287 20 G C 0.601 175.513 174.900 0.020 0.000 1.036 20 G CA 0.436 45.499 45.100 -0.061 0.000 0.887 20 G HN 0.440 nan 8.290 nan 0.000 0.505 21 L N -0.792 120.463 121.223 0.054 0.000 2.416 21 L HA 0.402 4.742 4.340 0.001 0.000 0.216 21 L C 1.558 178.498 176.870 0.117 0.000 1.098 21 L CA 0.790 55.672 54.840 0.072 0.000 0.840 21 L CB -0.078 42.020 42.059 0.064 0.000 0.981 21 L HN 0.636 nan 8.230 nan 0.000 0.462 22 I N -5.065 115.605 120.570 0.167 0.000 2.722 22 I HA 0.456 4.626 4.170 0.001 0.000 0.295 22 I C -0.018 176.249 176.117 0.251 0.000 1.161 22 I CA -0.606 60.816 61.300 0.203 0.000 1.032 22 I CB 2.058 40.194 38.000 0.225 0.000 1.244 22 I HN -0.270 nan 8.210 nan 0.000 0.421 23 S N 2.895 118.694 115.700 0.166 0.000 2.647 23 S HA 0.277 4.748 4.470 0.001 0.000 0.251 23 S C 1.486 176.175 174.600 0.149 0.000 1.320 23 S CA 0.238 58.539 58.200 0.169 0.000 0.968 23 S CB 0.702 63.933 63.200 0.052 0.000 1.005 23 S HN 0.876 nan 8.310 nan 0.000 0.576 24 A N 0.129 122.956 122.820 0.011 0.000 2.015 24 A HA -0.030 4.291 4.320 0.001 0.000 0.219 24 A C 1.955 179.446 177.584 -0.154 0.000 1.163 24 A CA 1.905 53.788 52.037 -0.256 0.000 0.646 24 A CB -0.815 18.043 19.000 -0.238 0.000 0.806 24 A HN 0.865 nan 8.150 nan 0.000 0.448 25 T N -4.835 109.685 114.554 -0.056 0.000 3.010 25 T HA 0.563 4.913 4.350 0.001 0.000 0.253 25 T C 0.976 175.680 174.700 0.006 0.000 0.939 25 T CA 0.592 62.673 62.100 -0.032 0.000 0.910 25 T CB -0.684 68.163 68.868 -0.036 0.000 1.226 25 T HN 0.688 nan 8.240 nan 0.000 0.508 26 A N 1.342 124.166 122.820 0.007 0.000 2.504 26 A HA 0.546 4.867 4.320 0.001 0.000 0.242 26 A C 1.293 178.932 177.584 0.091 0.000 1.100 26 A CA 0.532 52.571 52.037 0.004 0.000 0.786 26 A CB -1.268 17.663 19.000 -0.115 0.000 1.050 26 A HN 1.898 nan 8.150 nan 0.000 0.512 27 G N 0.080 108.973 108.800 0.156 0.000 2.801 27 G HA2 0.170 4.131 3.960 0.001 0.000 0.686 27 G HA3 0.170 4.131 3.960 0.001 0.000 0.686 27 G C -0.683 174.312 174.900 0.159 0.000 1.507 27 G CA 0.144 45.331 45.100 0.144 0.000 0.980 27 G HN 2.285 nan 8.290 nan 0.000 0.589 28 N N -1.004 117.833 118.700 0.229 0.000 2.494 28 N HA 0.876 5.617 4.740 0.001 0.000 0.270 28 N C -0.631 175.126 175.510 0.410 0.000 1.285 28 N CA -0.744 52.411 53.050 0.175 0.000 0.812 28 N CB 1.574 40.164 38.487 0.171 0.000 1.557 28 N HN 1.247 nan 8.380 nan 0.000 0.487 29 F N -2.379 117.758 119.950 0.310 0.000 2.645 29 F HA 0.927 5.455 4.527 0.001 0.000 0.310 29 F C -0.580 175.472 175.800 0.420 0.000 1.102 29 F CA -0.928 57.294 58.000 0.369 0.000 0.952 29 F CB 1.728 40.828 39.000 0.167 0.000 1.326 29 F HN 0.823 nan 8.300 nan 0.000 0.456 30 S N 0.444 116.548 115.700 0.672 0.000 2.636 30 S HA 0.827 5.298 4.470 0.001 0.000 0.268 30 S C -1.575 173.348 174.600 0.539 0.000 1.159 30 S CA -0.263 58.337 58.200 0.666 0.000 0.815 30 S CB 1.312 64.940 63.200 0.713 0.000 1.130 30 S HN 2.212 nan 8.310 nan 0.000 0.471 31 V N -0.753 119.471 119.914 0.516 0.000 3.007 31 V HA 0.786 4.907 4.120 0.001 0.000 0.311 31 V C -0.292 175.821 176.094 0.031 0.000 1.120 31 V CA -1.057 61.415 62.300 0.287 0.000 0.980 31 V CB 1.837 33.798 31.823 0.230 0.000 1.033 31 V HN 1.248 nan 8.190 nan 0.000 0.429 32 R N 1.246 121.596 120.500 -0.251 0.000 2.637 32 R HA 0.705 5.046 4.340 0.001 0.000 0.269 32 R C 0.250 176.499 176.300 -0.086 0.000 1.089 32 R CA 0.659 56.508 56.100 -0.419 0.000 1.177 32 R CB 1.182 31.238 30.300 -0.406 0.000 1.091 32 R HN 1.174 nan 8.270 nan 0.000 0.540 33 T N -1.041 113.483 114.554 -0.049 0.000 2.591 33 T HA 0.298 4.649 4.350 0.001 0.000 0.274 33 T C -0.681 174.017 174.700 -0.003 0.000 0.945 33 T CA -0.971 61.126 62.100 -0.006 0.000 1.087 33 T CB 0.510 69.374 68.868 -0.007 0.000 1.416 33 T HN 0.383 nan 8.240 nan 0.000 0.514 34 K N 1.232 121.632 120.400 -0.000 0.000 2.237 34 K HA 0.419 4.739 4.320 0.001 0.000 0.283 34 K C 1.284 177.887 176.600 0.006 0.000 1.080 34 K CA 1.038 57.327 56.287 0.003 0.000 0.965 34 K CB -0.629 31.872 32.500 0.001 0.000 1.098 34 K HN 0.991 nan 8.250 nan 0.000 0.434 35 G N 1.890 110.700 108.800 0.017 0.000 2.212 35 G HA2 -0.293 3.668 3.960 0.001 0.000 0.266 35 G HA3 -0.293 3.668 3.960 0.001 0.000 0.266 35 G C 0.472 175.403 174.900 0.052 0.000 0.978 35 G CA 0.187 45.305 45.100 0.031 0.000 0.632 35 G HN 0.802 nan 8.290 nan 0.000 0.537 36 G N -0.756 108.069 108.800 0.042 0.000 3.214 36 G HA2 0.947 4.908 3.960 0.001 0.000 0.188 36 G HA3 0.947 4.908 3.960 0.001 0.000 0.188 36 G C -0.675 174.304 174.900 0.133 0.000 1.126 36 G CA -0.141 45.003 45.100 0.073 0.000 0.796 36 G HN 1.624 nan 8.290 nan 0.000 0.631 37 F N -1.723 118.163 119.950 -0.107 0.000 2.680 37 F HA 0.631 5.159 4.527 0.001 0.000 0.315 37 F C -1.891 173.884 175.800 -0.041 0.000 1.099 37 F CA -1.298 56.596 58.000 -0.176 0.000 1.033 37 F CB 0.976 39.726 39.000 -0.416 0.000 1.285 37 F HN 0.554 nan 8.300 nan 0.000 0.457 38 L N 5.354 126.637 121.223 0.099 0.000 2.312 38 L HA 0.790 5.131 4.340 0.001 0.000 0.281 38 L C -0.940 176.101 176.870 0.285 0.000 1.070 38 L CA -0.569 54.309 54.840 0.064 0.000 0.805 38 L CB 1.161 43.246 42.059 0.042 0.000 1.174 38 L HN 0.869 nan 8.230 nan 0.000 0.434 39 I N 2.172 122.817 120.570 0.124 0.000 3.174 39 I HA 0.475 4.646 4.170 0.001 0.000 0.313 39 I C -0.451 175.665 176.117 -0.002 0.000 1.155 39 I CA -0.610 60.799 61.300 0.181 0.000 0.977 39 I CB 2.586 40.668 38.000 0.136 0.000 1.248 39 I HN 0.780 nan 8.210 nan 0.000 0.453 40 T N 1.514 116.035 114.554 -0.055 0.000 2.851 40 T HA 0.293 4.644 4.350 0.001 0.000 0.298 40 T C 0.131 174.751 174.700 -0.134 0.000 0.977 40 T CA -0.499 61.493 62.100 -0.179 0.000 1.126 40 T CB 0.770 69.392 68.868 -0.410 0.000 0.916 40 T HN 0.561 nan 8.240 nan 0.000 0.529 41 K N 1.665 121.995 120.400 -0.118 0.000 2.274 41 K HA 0.099 4.420 4.320 0.001 0.000 0.255 41 K C 0.469 177.029 176.600 -0.067 0.000 1.005 41 K CA -0.069 56.167 56.287 -0.083 0.000 0.864 41 K CB 0.203 32.658 32.500 -0.074 0.000 1.013 41 K HN 0.714 nan 8.250 nan 0.000 0.519 42 S N -0.154 115.520 115.700 -0.042 0.000 2.442 42 S HA 0.440 4.910 4.470 0.001 0.000 0.297 42 S C -0.531 174.056 174.600 -0.022 0.000 1.131 42 S CA 0.259 58.446 58.200 -0.022 0.000 1.092 42 S CB 0.770 63.968 63.200 -0.004 0.000 0.998 42 S HN 0.801 nan 8.310 nan 0.000 0.478 43 G N 2.485 111.274 108.800 -0.019 0.000 2.636 43 G HA2 -0.048 3.913 3.960 0.001 0.000 0.261 43 G HA3 -0.048 3.913 3.960 0.001 0.000 0.261 43 G C -0.498 174.383 174.900 -0.032 0.000 1.018 43 G CA 0.147 45.234 45.100 -0.021 0.000 1.308 43 G HN 1.356 nan 8.290 nan 0.000 0.514 44 V N 2.205 122.094 119.914 -0.042 0.000 3.264 44 V HA 0.635 4.755 4.120 0.001 0.000 0.294 44 V C -0.972 175.086 176.094 -0.059 0.000 1.429 44 V CA -0.979 61.293 62.300 -0.047 0.000 1.053 44 V CB 2.080 33.874 31.823 -0.048 0.000 1.128 44 V HN 0.605 nan 8.190 nan 0.000 0.452 45 Q N 3.141 122.904 119.800 -0.063 0.000 2.381 45 Q HA 0.257 4.598 4.340 0.001 0.000 0.243 45 Q C 0.568 176.528 176.000 -0.067 0.000 1.154 45 Q CA 0.168 55.915 55.803 -0.093 0.000 0.899 45 Q CB 0.518 29.203 28.738 -0.089 0.000 1.396 45 Q HN 0.590 nan 8.270 nan 0.000 0.485 46 K N 0.875 121.237 120.400 -0.064 0.000 2.439 46 K HA -0.022 4.299 4.320 0.001 0.000 0.197 46 K C 1.529 178.168 176.600 0.064 0.000 1.041 46 K CA 0.772 57.075 56.287 0.027 0.000 0.970 46 K CB 0.256 32.806 32.500 0.082 0.000 0.773 46 K HN 0.479 nan 8.250 nan 0.000 0.479 47 A N 1.589 124.369 122.820 -0.067 0.000 1.897 47 A HA -0.074 4.247 4.320 0.001 0.000 0.215 47 A C 1.155 178.753 177.584 0.023 0.000 1.181 47 A CA 0.894 52.913 52.037 -0.030 0.000 0.620 47 A CB -0.006 18.851 19.000 -0.239 0.000 0.821 47 A HN 0.161 nan 8.150 nan 0.000 0.443 48 R N 0.212 120.709 120.500 -0.005 0.000 3.050 48 R HA 0.452 4.793 4.340 0.001 0.000 0.275 48 R C -1.339 174.990 176.300 0.049 0.000 1.373 48 R CA -0.132 55.984 56.100 0.026 0.000 1.612 48 R CB 0.351 30.657 30.300 0.010 0.000 1.218 48 R HN 0.297 nan 8.270 nan 0.000 0.621 49 L N 1.960 123.231 121.223 0.080 0.000 2.281 49 L HA 0.275 4.616 4.340 0.001 0.000 0.285 49 L C 0.889 177.891 176.870 0.221 0.000 1.074 49 L CA -0.320 54.588 54.840 0.113 0.000 0.817 49 L CB 1.214 43.350 42.059 0.129 0.000 1.168 49 L HN 0.427 nan 8.230 nan 0.000 0.434 50 T N -0.262 114.402 114.554 0.183 0.000 2.943 50 T HA 0.354 4.705 4.350 0.001 0.000 0.284 50 T C -1.973 172.797 174.700 0.117 0.000 1.015 50 T CA -2.097 60.114 62.100 0.184 0.000 1.042 50 T CB 1.747 70.642 68.868 0.044 0.000 1.055 50 T HN 0.260 nan 8.240 nan 0.000 0.500 51 P HA -0.051 nan 4.420 nan 0.000 0.224 51 P C 0.337 177.564 177.300 -0.122 0.000 1.142 51 P CA 0.890 63.851 63.100 -0.232 0.000 0.778 51 P CB -0.043 31.387 31.700 -0.451 0.000 0.764 52 E N -0.868 119.281 120.200 -0.085 0.000 2.311 52 E HA 0.032 4.383 4.350 0.001 0.000 0.198 52 E C 0.088 176.653 176.600 -0.059 0.000 1.115 52 E CA 0.231 56.587 56.400 -0.073 0.000 1.140 52 E CB -0.410 29.253 29.700 -0.062 0.000 1.204 52 E HN 0.242 nan 8.360 nan 0.000 0.446 53 D N -0.864 119.500 120.400 -0.060 0.000 2.514 53 D HA 0.121 4.762 4.640 0.001 0.000 0.225 53 D C -0.207 176.025 176.300 -0.113 0.000 1.159 53 D CA -0.027 53.933 54.000 -0.067 0.000 0.823 53 D CB 0.712 41.491 40.800 -0.035 0.000 1.097 53 D HN 0.100 nan 8.370 nan 0.000 0.519 54 L N 1.713 122.847 121.223 -0.149 0.000 2.287 54 L HA 0.579 4.920 4.340 0.001 0.000 0.287 54 L C -0.992 175.775 176.870 -0.171 0.000 1.022 54 L CA -1.160 53.550 54.840 -0.218 0.000 0.814 54 L CB 1.162 42.994 42.059 -0.378 0.000 1.217 54 L HN -0.157 nan 8.230 nan 0.000 0.420 55 L N 0.151 121.281 121.223 -0.155 0.000 2.401 55 L HA 0.683 5.024 4.340 0.001 0.000 0.266 55 L C -0.330 176.437 176.870 -0.172 0.000 0.991 55 L CA -0.847 53.908 54.840 -0.142 0.000 0.818 55 L CB 1.476 43.465 42.059 -0.116 0.000 1.321 55 L HN 0.406 nan 8.230 nan 0.000 0.413 56 E N 1.296 121.390 120.200 -0.176 0.000 2.409 56 E HA 0.641 4.992 4.350 0.001 0.000 0.257 56 E C -1.224 175.185 176.600 -0.319 0.000 1.150 56 E CA -0.072 56.187 56.400 -0.235 0.000 0.942 56 E CB 1.038 30.634 29.700 -0.173 0.000 0.979 56 E HN 0.602 nan 8.360 nan 0.000 0.447 57 V N 4.936 124.540 119.914 -0.516 0.000 2.775 57 V HA 0.332 4.452 4.120 0.001 0.000 0.295 57 V C -2.456 173.271 176.094 -0.611 0.000 1.226 57 V CA -1.154 60.791 62.300 -0.592 0.000 0.934 57 V CB 1.757 33.086 31.823 -0.823 0.000 1.056 57 V HN 0.759 nan 8.190 nan 0.000 0.436 58 P HA 0.512 nan 4.420 nan 0.000 0.286 58 P C 0.290 177.669 177.300 0.131 0.000 1.292 58 P CA -0.583 62.493 63.100 -0.041 0.000 0.842 58 P CB 1.953 33.635 31.700 -0.030 0.000 1.207 59 L N -0.583 120.744 121.223 0.173 0.000 2.591 59 L HA 0.079 4.420 4.340 0.001 0.000 0.228 59 L C 2.142 179.075 176.870 0.105 0.000 1.133 59 L CA 0.484 55.434 54.840 0.184 0.000 0.880 59 L CB -0.682 41.474 42.059 0.162 0.000 1.033 59 L HN 0.360 nan 8.230 nan 0.000 0.450 60 E N 0.871 121.113 120.200 0.071 0.000 1.993 60 E HA -0.083 4.267 4.350 0.001 0.000 0.198 60 E C 1.716 178.342 176.600 0.043 0.000 0.999 60 E CA 1.387 57.814 56.400 0.044 0.000 0.850 60 E CB -0.073 29.642 29.700 0.024 0.000 0.796 60 E HN 0.435 nan 8.360 nan 0.000 0.482 61 G N -0.672 108.149 108.800 0.034 0.000 4.032 61 G HA2 0.035 3.996 3.960 0.001 0.000 0.209 61 G HA3 0.035 3.996 3.960 0.001 0.000 0.209 61 G C -2.079 172.835 174.900 0.024 0.000 1.510 61 G CA -0.530 44.589 45.100 0.032 0.000 0.955 61 G HN 0.097 nan 8.290 nan 0.000 0.583 62 P HA 0.350 nan 4.420 nan 0.000 0.263 62 P C -0.366 176.929 177.300 -0.009 0.000 1.247 62 P CA 0.265 63.365 63.100 -0.000 0.000 0.876 62 P CB 0.292 31.986 31.700 -0.009 0.000 0.928 63 I N 6.529 127.100 120.570 0.001 0.000 2.278 63 I HA 0.120 4.291 4.170 0.001 0.000 0.296 63 I C -1.325 174.778 176.117 -0.023 0.000 1.121 63 I CA -1.955 59.341 61.300 -0.007 0.000 1.267 63 I CB 0.155 38.171 38.000 0.027 0.000 1.447 63 I HN 0.192 nan 8.210 nan 0.000 0.509 64 P HA -0.046 nan 4.420 nan 0.000 0.260 64 P C -0.308 176.967 177.300 -0.042 0.000 1.172 64 P CA -0.064 63.006 63.100 -0.050 0.000 0.760 64 P CB 0.288 31.943 31.700 -0.074 0.000 0.773 65 E N 1.702 121.883 120.200 -0.031 0.000 2.413 65 E HA 0.278 4.629 4.350 0.001 0.000 0.263 65 E C 0.878 177.458 176.600 -0.032 0.000 1.015 65 E CA -0.219 56.166 56.400 -0.024 0.000 0.916 65 E CB -0.156 29.532 29.700 -0.019 0.000 0.947 65 E HN 0.737 nan 8.360 nan 0.000 0.440 66 G N 1.614 110.398 108.800 -0.027 0.000 2.231 66 G HA2 -0.206 3.755 3.960 0.001 0.000 0.206 66 G HA3 -0.206 3.755 3.960 0.001 0.000 0.206 66 G C 0.283 175.162 174.900 -0.036 0.000 0.996 66 G CA -0.258 44.822 45.100 -0.033 0.000 0.645 66 G HN 0.981 nan 8.290 nan 0.000 0.498 67 A N 0.871 123.672 122.820 -0.032 0.000 2.454 67 A HA 0.656 4.977 4.320 0.001 0.000 0.260 67 A C 0.956 178.538 177.584 -0.004 0.000 1.106 67 A CA 1.093 53.114 52.037 -0.028 0.000 0.780 67 A CB 0.367 19.355 19.000 -0.021 0.000 1.044 67 A HN 1.408 nan 8.150 nan 0.000 0.498 68 S N 2.401 118.095 115.700 -0.010 0.000 2.737 68 S HA 0.039 4.510 4.470 0.001 0.000 0.315 68 S C 1.723 176.354 174.600 0.051 0.000 1.236 68 S CA 0.067 58.277 58.200 0.016 0.000 1.093 68 S CB -0.281 62.924 63.200 0.009 0.000 0.832 68 S HN 0.805 nan 8.310 nan 0.000 0.507 69 V N 4.850 124.800 119.914 0.061 0.000 2.352 69 V HA -0.300 3.821 4.120 0.001 0.000 0.266 69 V C 1.934 178.089 176.094 0.102 0.000 1.117 69 V CA 2.496 64.843 62.300 0.077 0.000 1.109 69 V CB -0.728 31.145 31.823 0.083 0.000 0.705 69 V HN 0.860 nan 8.190 nan 0.000 0.455 70 E N -0.552 119.726 120.200 0.131 0.000 2.485 70 E HA -0.009 4.342 4.350 0.001 0.000 0.194 70 E C 1.923 178.640 176.600 0.195 0.000 1.098 70 E CA 0.370 56.869 56.400 0.165 0.000 0.878 70 E CB -0.086 29.743 29.700 0.215 0.000 0.939 70 E HN 0.562 nan 8.360 nan 0.000 0.503 71 S N -0.164 115.625 115.700 0.148 0.000 2.469 71 S HA -0.129 4.342 4.470 0.001 0.000 0.238 71 S C 1.929 176.663 174.600 0.224 0.000 0.998 71 S CA 0.619 58.944 58.200 0.209 0.000 0.957 71 S CB 0.034 63.352 63.200 0.197 0.000 0.764 71 S HN 0.189 nan 8.310 nan 0.000 0.514 72 V N 0.925 120.925 119.914 0.143 0.000 2.427 72 V HA -0.104 4.017 4.120 0.001 0.000 0.248 72 V C 2.169 178.285 176.094 0.036 0.000 1.051 72 V CA 1.292 63.647 62.300 0.092 0.000 1.048 72 V CB -0.855 31.006 31.823 0.063 0.000 0.666 72 V HN 0.395 nan 8.190 nan 0.000 0.456 73 V N -0.596 119.336 119.914 0.030 0.000 2.488 73 V HA -0.148 3.973 4.120 0.001 0.000 0.246 73 V C 2.328 178.299 176.094 -0.206 0.000 1.046 73 V CA 1.602 63.827 62.300 -0.126 0.000 1.053 73 V CB -0.940 30.769 31.823 -0.189 0.000 0.679 73 V HN 0.593 nan 8.190 nan 0.000 0.458 74 H N 0.310 119.249 119.070 -0.218 0.000 2.299 74 H HA -0.109 4.448 4.556 0.001 0.000 0.302 74 H C 2.598 177.565 175.328 -0.602 0.000 1.078 74 H CA 1.869 57.665 56.048 -0.420 0.000 1.323 74 H CB 0.086 29.713 29.762 -0.226 0.000 1.381 74 H HN 0.234 nan 8.280 nan 0.000 0.498 75 R N 0.983 121.297 120.500 -0.310 0.000 2.096 75 R HA -0.200 4.141 4.340 0.001 0.000 0.240 75 R C 2.275 178.514 176.300 -0.102 0.000 1.139 75 R CA 1.901 57.883 56.100 -0.197 0.000 0.952 75 R CB -0.057 30.398 30.300 0.258 0.000 0.854 75 R HN 0.174 nan 8.270 nan 0.000 0.436 76 E N -0.101 120.032 120.200 -0.112 0.000 2.118 76 E HA -0.133 4.218 4.350 0.001 0.000 0.195 76 E C 1.792 178.279 176.600 -0.189 0.000 0.992 76 E CA 1.325 57.655 56.400 -0.117 0.000 0.804 76 E CB -0.120 29.506 29.700 -0.123 0.000 0.741 76 E HN 0.197 nan 8.360 nan 0.000 0.458 77 V N -0.031 119.681 119.914 -0.336 0.000 2.223 77 V HA -0.300 3.821 4.120 0.001 0.000 0.244 77 V C 1.958 177.859 176.094 -0.321 0.000 1.045 77 V CA 2.286 64.329 62.300 -0.428 0.000 1.000 77 V CB -0.856 30.550 31.823 -0.695 0.000 0.635 77 V HN 0.381 nan 8.190 nan 0.000 0.445 78 Y N -0.152 120.027 120.300 -0.201 0.000 2.315 78 Y HA -0.241 4.309 4.550 0.001 0.000 0.288 78 Y C 2.720 178.574 175.900 -0.076 0.000 1.154 78 Y CA 1.648 59.670 58.100 -0.130 0.000 1.229 78 Y CB -0.348 38.021 38.460 -0.152 0.000 0.980 78 Y HN 0.094 nan 8.280 nan 0.000 0.540 79 R N 0.738 121.270 120.500 0.053 0.000 2.061 79 R HA -0.062 4.279 4.340 0.001 0.000 0.230 79 R C 1.154 177.456 176.300 0.004 0.000 1.140 79 R CA 1.433 57.556 56.100 0.037 0.000 0.940 79 R CB -0.045 30.264 30.300 0.015 0.000 0.839 79 R HN 0.243 nan 8.270 nan 0.000 0.429 80 R N -0.313 120.163 120.500 -0.040 0.000 2.609 80 R HA 0.212 4.553 4.340 0.001 0.000 0.326 80 R C -0.441 175.822 176.300 -0.061 0.000 1.090 80 R CA -0.005 56.066 56.100 -0.047 0.000 1.072 80 R CB 1.280 31.544 30.300 -0.060 0.000 1.330 80 R HN 0.032 nan 8.270 nan 0.000 0.572 81 T N -2.092 112.432 114.554 -0.051 0.000 2.792 81 T HA 0.315 4.666 4.350 0.001 0.000 0.303 81 T C 0.747 175.441 174.700 -0.009 0.000 1.310 81 T CA -0.434 61.633 62.100 -0.056 0.000 1.007 81 T CB 1.856 70.657 68.868 -0.113 0.000 1.335 81 T HN 0.189 nan 8.240 nan 0.000 0.504 82 G N 0.519 109.314 108.800 -0.009 0.000 2.551 82 G HA2 0.401 4.362 3.960 0.001 0.000 0.216 82 G HA3 0.401 4.362 3.960 0.001 0.000 0.216 82 G C 0.751 175.684 174.900 0.056 0.000 1.137 82 G CA 0.485 45.598 45.100 0.022 0.000 0.798 82 G HN 1.082 nan 8.290 nan 0.000 0.536 83 A N 0.239 123.081 122.820 0.036 0.000 2.615 83 A HA 0.114 4.435 4.320 0.001 0.000 0.240 83 A C 1.240 178.965 177.584 0.235 0.000 1.003 83 A CA 0.615 52.696 52.037 0.073 0.000 0.778 83 A CB 0.028 18.996 19.000 -0.054 0.000 0.907 83 A HN 0.491 nan 8.150 nan 0.000 0.507 84 R N 1.096 121.718 120.500 0.203 0.000 2.476 84 R HA 0.445 4.786 4.340 0.001 0.000 0.276 84 R C 0.021 176.464 176.300 0.239 0.000 0.941 84 R CA 0.728 56.946 56.100 0.196 0.000 1.088 84 R CB 0.734 31.092 30.300 0.097 0.000 1.216 84 R HN 0.906 nan 8.270 nan 0.000 0.533 85 A N 1.207 124.202 122.820 0.291 0.000 2.540 85 A HA 0.563 4.883 4.320 0.001 0.000 0.297 85 A C -2.054 175.651 177.584 0.202 0.000 1.056 85 A CA -0.607 51.582 52.037 0.252 0.000 0.700 85 A CB 1.604 20.663 19.000 0.098 0.000 1.280 85 A HN 0.062 nan 8.150 nan 0.000 0.398 86 L N 2.503 123.873 121.223 0.245 0.000 2.410 86 L HA 0.810 5.151 4.340 0.001 0.000 0.270 86 L C -1.483 175.505 176.870 0.197 0.000 0.983 86 L CA -0.452 54.443 54.840 0.091 0.000 0.822 86 L CB 2.103 44.053 42.059 -0.182 0.000 1.285 86 L HN 0.526 nan 8.230 nan 0.000 0.409 87 V N 4.258 124.256 119.914 0.140 0.000 2.487 87 V HA 0.413 4.533 4.120 0.001 0.000 0.298 87 V C -1.196 174.974 176.094 0.126 0.000 1.028 87 V CA -0.582 61.829 62.300 0.184 0.000 0.860 87 V CB 1.438 33.302 31.823 0.068 0.000 0.991 87 V HN 0.832 nan 8.190 nan 0.000 0.427 88 H N 3.911 122.988 119.070 0.012 0.000 2.718 88 H HA 0.802 5.359 4.556 0.001 0.000 0.295 88 H C -0.179 175.019 175.328 -0.216 0.000 1.051 88 H CA 0.276 56.107 56.048 -0.363 0.000 1.260 88 H CB 1.011 30.517 29.762 -0.426 0.000 1.403 88 H HN 0.869 nan 8.280 nan 0.000 0.488 89 A N 3.480 126.010 122.820 -0.483 0.000 2.468 89 A HA 0.481 4.802 4.320 0.001 0.000 0.270 89 A C -0.728 176.497 177.584 -0.599 0.000 1.217 89 A CA -0.686 51.140 52.037 -0.352 0.000 0.908 89 A CB 1.076 20.014 19.000 -0.104 0.000 1.423 89 A HN 0.868 nan 8.150 nan 0.000 0.459 90 H N 0.709 119.685 119.070 -0.157 0.000 2.386 90 H HA 0.232 4.789 4.556 0.001 0.000 0.232 90 H C -2.521 172.787 175.328 -0.034 0.000 1.416 90 H CA -1.336 54.653 56.048 -0.098 0.000 1.285 90 H CB 0.130 29.854 29.762 -0.064 0.000 1.625 90 H HN 0.406 nan 8.280 nan 0.000 0.521 91 P HA 0.038 nan 4.420 nan 0.000 0.264 91 P C 0.845 178.171 177.300 0.043 0.000 1.236 91 P CA 0.046 63.155 63.100 0.014 0.000 0.811 91 P CB 0.950 32.634 31.700 -0.026 0.000 0.840 92 R N 2.254 122.788 120.500 0.058 0.000 2.171 92 R HA -0.167 4.174 4.340 0.001 0.000 0.232 92 R C 2.164 178.500 176.300 0.060 0.000 1.116 92 R CA 2.135 58.276 56.100 0.068 0.000 0.901 92 R CB -1.422 28.909 30.300 0.052 0.000 0.850 92 R HN 0.230 nan 8.270 nan 0.000 0.431 93 V N 1.117 121.044 119.914 0.022 0.000 2.317 93 V HA -0.327 3.793 4.120 0.001 0.000 0.251 93 V C 2.442 178.549 176.094 0.021 0.000 1.065 93 V CA 2.037 64.334 62.300 -0.005 0.000 1.049 93 V CB -1.089 30.690 31.823 -0.073 0.000 0.651 93 V HN 0.567 nan 8.190 nan 0.000 0.450 94 A N 0.079 122.908 122.820 0.016 0.000 1.859 94 A HA -0.214 4.107 4.320 0.001 0.000 0.217 94 A C 2.418 180.041 177.584 0.065 0.000 1.198 94 A CA 2.520 54.568 52.037 0.018 0.000 0.629 94 A CB -0.972 18.023 19.000 -0.007 0.000 0.830 94 A HN 0.339 nan 8.150 nan 0.000 0.446 95 V N -0.008 119.964 119.914 0.096 0.000 2.282 95 V HA -0.324 3.797 4.120 0.001 0.000 0.249 95 V C 3.060 179.370 176.094 0.361 0.000 1.057 95 V CA 2.257 64.653 62.300 0.161 0.000 1.032 95 V CB -1.534 30.421 31.823 0.219 0.000 0.645 95 V HN 0.686 nan 8.190 nan 0.000 0.447 96 A N 0.099 123.138 122.820 0.365 0.000 1.859 96 A HA -0.227 4.094 4.320 0.001 0.000 0.217 96 A C 2.178 180.062 177.584 0.500 0.000 1.198 96 A CA 2.267 54.550 52.037 0.411 0.000 0.629 96 A CB -0.756 18.343 19.000 0.164 0.000 0.830 96 A HN 0.510 nan 8.150 nan 0.000 0.446 97 L N 0.003 121.381 121.223 0.258 0.000 2.187 97 L HA -0.184 4.157 4.340 0.001 0.000 0.213 97 L C 2.747 179.803 176.870 0.310 0.000 1.100 97 L CA 1.366 56.322 54.840 0.193 0.000 0.765 97 L CB -0.776 41.303 42.059 0.033 0.000 0.904 97 L HN 0.382 nan 8.230 nan 0.000 0.437 98 S N 0.284 116.123 115.700 0.231 0.000 2.359 98 S HA -0.172 4.299 4.470 0.001 0.000 0.224 98 S C 1.718 176.365 174.600 0.080 0.000 1.035 98 S CA 1.344 59.587 58.200 0.071 0.000 1.018 98 S CB -0.486 62.650 63.200 -0.107 0.000 0.876 98 S HN 0.288 nan 8.310 nan 0.000 0.448 99 F N 1.467 121.464 119.950 0.078 0.000 2.257 99 F HA -0.220 4.308 4.527 0.001 0.000 0.302 99 F C 2.096 177.775 175.800 -0.201 0.000 1.056 99 F CA 1.538 59.474 58.000 -0.105 0.000 1.353 99 F CB -0.683 38.166 39.000 -0.252 0.000 1.064 99 F HN 0.369 nan 8.300 nan 0.000 0.520 100 H N -1.628 117.540 119.070 0.164 0.000 2.336 100 H HA 0.283 4.840 4.556 0.001 0.000 0.307 100 H C 0.879 176.233 175.328 0.044 0.000 1.056 100 H CA -0.438 55.666 56.048 0.092 0.000 1.471 100 H CB -0.979 28.830 29.762 0.078 0.000 1.502 100 H HN -0.095 nan 8.280 nan 0.000 0.630 101 L N 1.672 123.019 121.223 0.208 0.000 2.503 101 L HA -0.053 4.288 4.340 0.001 0.000 0.287 101 L C 1.303 178.200 176.870 0.044 0.000 1.252 101 L CA 0.592 55.482 54.840 0.085 0.000 0.835 101 L CB 0.378 42.464 42.059 0.044 0.000 1.099 101 L HN 0.453 nan 8.230 nan 0.000 0.516 102 S N -0.438 115.271 115.700 0.015 0.000 2.502 102 S HA 0.261 4.732 4.470 0.001 0.000 0.215 102 S C 0.503 175.086 174.600 -0.028 0.000 1.009 102 S CA -0.392 57.805 58.200 -0.005 0.000 0.908 102 S CB 0.418 63.616 63.200 -0.004 0.000 0.801 102 S HN 0.646 nan 8.310 nan 0.000 0.505 103 R N -0.537 119.945 120.500 -0.031 0.000 2.739 103 R HA 0.662 5.003 4.340 0.001 0.000 0.271 103 R C -2.171 174.101 176.300 -0.046 0.000 1.010 103 R CA -0.526 55.539 56.100 -0.059 0.000 0.897 103 R CB 1.083 31.340 30.300 -0.073 0.000 1.236 103 R HN 0.175 nan 8.270 nan 0.000 0.466 104 L N 1.652 122.840 121.223 -0.059 0.000 2.324 104 L HA 0.522 4.862 4.340 0.001 0.000 0.274 104 L C -0.655 176.180 176.870 -0.058 0.000 1.012 104 L CA -0.068 54.742 54.840 -0.050 0.000 0.859 104 L CB 0.905 42.938 42.059 -0.044 0.000 1.224 104 L HN 0.380 nan 8.230 nan 0.000 0.429 105 R N 5.227 125.693 120.500 -0.057 0.000 2.230 105 R HA 0.374 4.715 4.340 0.001 0.000 0.337 105 R C -2.279 173.983 176.300 -0.062 0.000 1.063 105 R CA -1.694 54.372 56.100 -0.056 0.000 0.935 105 R CB 0.408 30.676 30.300 -0.053 0.000 1.121 105 R HN 0.348 nan 8.270 nan 0.000 0.486 106 P HA 0.003 nan 4.420 nan 0.000 0.269 106 P C 0.272 177.539 177.300 -0.055 0.000 1.209 106 P CA 0.001 63.072 63.100 -0.049 0.000 0.776 106 P CB 0.807 32.491 31.700 -0.027 0.000 0.876 107 L N 0.578 121.761 121.223 -0.067 0.000 2.357 107 L HA 0.095 4.436 4.340 0.001 0.000 0.211 107 L C 0.822 177.673 176.870 -0.031 0.000 1.075 107 L CA 0.149 54.950 54.840 -0.065 0.000 0.830 107 L CB -0.520 41.472 42.059 -0.112 0.000 0.996 107 L HN 0.432 nan 8.230 nan 0.000 0.467 108 D N 1.235 121.624 120.400 -0.018 0.000 2.455 108 D HA -0.070 4.570 4.640 0.001 0.000 0.241 108 D C 1.202 177.500 176.300 -0.003 0.000 1.138 108 D CA -0.157 53.842 54.000 -0.003 0.000 0.877 108 D CB 1.966 42.771 40.800 0.008 0.000 1.187 108 D HN -0.088 nan 8.370 nan 0.000 0.451 109 L N 1.726 122.945 121.223 -0.006 0.000 2.021 109 L HA -0.259 4.082 4.340 0.001 0.000 0.215 109 L C 2.368 179.240 176.870 0.003 0.000 1.074 109 L CA 2.081 56.912 54.840 -0.014 0.000 0.760 109 L CB -0.545 41.498 42.059 -0.027 0.000 0.889 109 L HN 0.668 nan 8.230 nan 0.000 0.433 110 E N -0.794 119.425 120.200 0.031 0.000 2.033 110 E HA -0.259 4.092 4.350 0.001 0.000 0.199 110 E C 2.051 178.709 176.600 0.096 0.000 1.011 110 E CA 1.498 57.950 56.400 0.086 0.000 0.815 110 E CB -0.573 29.193 29.700 0.111 0.000 0.755 110 E HN 0.639 nan 8.360 nan 0.000 0.451 111 G N 0.468 109.305 108.800 0.062 0.000 2.450 111 G HA2 -0.300 3.661 3.960 0.001 0.000 0.220 111 G HA3 -0.300 3.661 3.960 0.001 0.000 0.220 111 G C 1.441 176.359 174.900 0.031 0.000 1.130 111 G CA 0.962 46.091 45.100 0.049 0.000 0.760 111 G HN 0.368 nan 8.290 nan 0.000 0.557 112 Q N -0.884 118.923 119.800 0.011 0.000 2.230 112 Q HA -0.066 4.275 4.340 0.001 0.000 0.202 112 Q C 2.260 178.260 176.000 -0.000 0.000 0.963 112 Q CA 1.067 56.869 55.803 -0.001 0.000 0.866 112 Q CB -0.136 28.595 28.738 -0.013 0.000 0.931 112 Q HN 0.652 nan 8.270 nan 0.000 0.452 113 H N -0.340 118.611 119.070 -0.198 0.000 2.428 113 H HA -0.103 4.454 4.556 0.001 0.000 0.296 113 H C 0.658 175.726 175.328 -0.433 0.000 1.062 113 H CA 1.453 57.267 56.048 -0.391 0.000 1.350 113 H CB 0.154 29.532 29.762 -0.641 0.000 1.403 113 H HN 0.234 nan 8.280 nan 0.000 0.533 114 Y N -0.990 119.226 120.300 -0.140 0.000 2.609 114 Y HA 0.301 4.852 4.550 0.001 0.000 0.281 114 Y C 1.309 177.153 175.900 -0.092 0.000 1.132 114 Y CA -0.067 57.906 58.100 -0.212 0.000 1.264 114 Y CB 0.663 38.981 38.460 -0.238 0.000 1.325 114 Y HN -0.013 nan 8.280 nan 0.000 0.514 115 L N 1.013 122.294 121.223 0.097 0.000 3.073 115 L HA 0.210 4.551 4.340 0.001 0.000 0.242 115 L C 1.007 177.889 176.870 0.019 0.000 1.317 115 L CA -0.071 54.797 54.840 0.047 0.000 1.081 115 L CB 0.024 42.099 42.059 0.026 0.000 1.456 115 L HN 0.187 nan 8.230 nan 0.000 0.525 116 K N 1.205 121.620 120.400 0.024 0.000 2.091 116 K HA -0.278 4.043 4.320 0.001 0.000 0.225 116 K C 0.740 177.334 176.600 -0.010 0.000 1.028 116 K CA 1.974 58.269 56.287 0.013 0.000 0.965 116 K CB -0.053 32.468 32.500 0.035 0.000 0.786 116 K HN 0.328 nan 8.250 nan 0.000 0.459 117 E N -0.248 119.937 120.200 -0.026 0.000 2.256 117 E HA 0.275 4.625 4.350 0.001 0.000 0.268 117 E C -1.867 174.631 176.600 -0.170 0.000 0.877 117 E CA -0.476 55.866 56.400 -0.096 0.000 0.757 117 E CB 2.117 31.744 29.700 -0.123 0.000 1.183 117 E HN -0.078 nan 8.360 nan 0.000 0.418 118 V N 6.710 126.534 119.914 -0.150 0.000 2.304 118 V HA 0.390 4.511 4.120 0.001 0.000 0.278 118 V C -2.139 173.856 176.094 -0.165 0.000 1.018 118 V CA -1.645 60.567 62.300 -0.146 0.000 0.814 118 V CB 0.973 32.751 31.823 -0.074 0.000 1.021 118 V HN 0.637 nan 8.190 nan 0.000 0.440 119 P HA 0.179 nan 4.420 nan 0.000 0.271 119 P C -0.588 176.662 177.300 -0.083 0.000 1.216 119 P CA 0.070 63.068 63.100 -0.170 0.000 0.776 119 P CB 1.620 33.196 31.700 -0.207 0.000 0.881 120 V N 4.501 124.379 119.914 -0.060 0.000 2.427 120 V HA 0.332 4.453 4.120 0.001 0.000 0.286 120 V C 0.628 176.701 176.094 -0.035 0.000 1.034 120 V CA -0.550 61.724 62.300 -0.043 0.000 0.893 120 V CB 1.042 32.839 31.823 -0.043 0.000 0.982 120 V HN 0.360 nan 8.190 nan 0.000 0.452 121 L N 3.660 124.868 121.223 -0.024 0.000 2.330 121 L HA 0.945 5.286 4.340 0.001 0.000 0.271 121 L C 0.122 176.983 176.870 -0.015 0.000 1.013 121 L CA -0.723 54.108 54.840 -0.015 0.000 0.816 121 L CB 1.803 43.858 42.059 -0.006 0.000 1.287 121 L HN 0.688 nan 8.230 nan 0.000 0.435 122 A N 1.765 124.578 122.820 -0.012 0.000 2.355 122 A HA 0.856 5.177 4.320 0.001 0.000 0.317 122 A C -2.119 175.467 177.584 0.004 0.000 1.094 122 A CA -1.144 50.883 52.037 -0.016 0.000 0.764 122 A CB 0.527 19.513 19.000 -0.023 0.000 1.230 122 A HN 0.637 nan 8.150 nan 0.000 0.448 129 T N -1.744 112.861 114.554 0.085 0.000 2.916 129 T HA 0.604 4.954 4.350 0.001 0.000 0.292 129 T C 0.424 175.143 174.700 0.030 0.000 1.055 129 T CA -0.444 61.688 62.100 0.053 0.000 1.009 129 T CB 1.723 70.618 68.868 0.045 0.000 1.118 129 T HN 0.217 nan 8.240 nan 0.000 0.497 130 E N 0.516 120.730 120.200 0.022 0.000 2.501 130 E HA -0.094 4.257 4.350 0.001 0.000 0.203 130 E C 1.969 178.567 176.600 -0.004 0.000 1.072 130 E CA 1.400 57.805 56.400 0.008 0.000 0.885 130 E CB -0.234 29.473 29.700 0.011 0.000 0.813 130 E HN 0.921 nan 8.360 nan 0.000 0.556 131 E N 0.407 120.609 120.200 0.003 0.000 2.045 131 E HA 0.126 4.476 4.350 0.001 0.000 0.190 131 E C 2.086 178.678 176.600 -0.014 0.000 0.968 131 E CA 0.888 57.286 56.400 -0.004 0.000 0.813 131 E CB -0.775 28.928 29.700 0.006 0.000 0.780 131 E HN 0.248 nan 8.360 nan 0.000 0.455 132 A N 1.216 124.036 122.820 0.000 0.000 1.940 132 A HA 0.154 4.475 4.320 0.001 0.000 0.219 132 A C 2.794 180.335 177.584 -0.072 0.000 1.176 132 A CA 2.722 54.755 52.037 -0.008 0.000 0.631 132 A CB -0.880 18.152 19.000 0.053 0.000 0.814 132 A HN 1.023 nan 8.150 nan 0.000 0.446 133 A N -0.098 122.673 122.820 -0.081 0.000 1.859 133 A HA -0.163 4.158 4.320 0.001 0.000 0.217 133 A C 2.163 179.652 177.584 -0.159 0.000 1.198 133 A CA 1.690 53.638 52.037 -0.147 0.000 0.629 133 A CB -0.812 18.128 19.000 -0.099 0.000 0.830 133 A HN 0.498 nan 8.150 nan 0.000 0.446 134 L N -0.328 120.834 121.223 -0.102 0.000 2.081 134 L HA -0.237 4.104 4.340 0.001 0.000 0.212 134 L C 2.867 179.674 176.870 -0.105 0.000 1.080 134 L CA 1.424 56.208 54.840 -0.093 0.000 0.754 134 L CB -0.440 41.584 42.059 -0.057 0.000 0.893 134 L HN 0.404 nan 8.230 nan 0.000 0.433 135 S N -0.537 115.104 115.700 -0.098 0.000 2.380 135 S HA -0.180 4.291 4.470 0.001 0.000 0.213 135 S C 1.973 176.489 174.600 -0.140 0.000 1.037 135 S CA 1.404 59.549 58.200 -0.091 0.000 1.034 135 S CB -0.410 62.751 63.200 -0.065 0.000 1.022 135 S HN 0.173 nan 8.310 nan 0.000 0.418 136 V N 2.808 122.599 119.914 -0.206 0.000 2.311 136 V HA -0.359 3.762 4.120 0.001 0.000 0.259 136 V C 2.427 178.332 176.094 -0.315 0.000 1.086 136 V CA 2.012 64.115 62.300 -0.329 0.000 1.078 136 V CB -1.722 29.714 31.823 -0.643 0.000 0.668 136 V HN 0.576 nan 8.190 nan 0.000 0.452 137 A N -0.018 122.628 122.820 -0.290 0.000 1.873 137 A HA -0.315 4.006 4.320 0.001 0.000 0.211 137 A C 2.104 179.585 177.584 -0.171 0.000 1.218 137 A CA 2.215 54.106 52.037 -0.245 0.000 0.659 137 A CB -0.946 17.939 19.000 -0.193 0.000 0.853 137 A HN 0.609 nan 8.150 nan 0.000 0.466 138 E N -0.488 119.637 120.200 -0.125 0.000 2.136 138 E HA -0.313 4.038 4.350 0.001 0.000 0.208 138 E C 2.260 178.810 176.600 -0.083 0.000 1.035 138 E CA 1.408 57.752 56.400 -0.093 0.000 0.838 138 E CB -0.470 29.189 29.700 -0.068 0.000 0.748 138 E HN 0.631 nan 8.360 nan 0.000 0.459 139 A N 1.346 124.134 122.820 -0.054 0.000 1.892 139 A HA -0.184 4.137 4.320 0.001 0.000 0.218 139 A C 2.129 179.725 177.584 0.020 0.000 1.188 139 A CA 1.377 53.439 52.037 0.042 0.000 0.631 139 A CB -0.773 18.251 19.000 0.040 0.000 0.822 139 A HN 0.198 nan 8.150 nan 0.000 0.447 140 L N -0.715 120.468 121.223 -0.067 0.000 2.749 140 L HA -0.038 4.303 4.340 0.001 0.000 0.245 140 L C 2.388 179.193 176.870 -0.110 0.000 1.156 140 L CA 0.558 55.347 54.840 -0.084 0.000 0.890 140 L CB -0.496 41.465 42.059 -0.164 0.000 1.036 140 L HN 0.493 nan 8.230 nan 0.000 0.441 141 R N 0.256 120.676 120.500 -0.133 0.000 2.066 141 R HA -0.052 4.288 4.340 0.001 0.000 0.224 141 R C 1.638 177.834 176.300 -0.172 0.000 1.122 141 R CA 0.857 56.876 56.100 -0.136 0.000 0.974 141 R CB 0.309 30.534 30.300 -0.124 0.000 0.871 141 R HN 0.227 nan 8.270 nan 0.000 0.435 142 E N -0.275 119.738 120.200 -0.312 0.000 2.472 142 E HA 0.077 4.427 4.350 0.001 0.000 0.196 142 E C -0.261 176.047 176.600 -0.486 0.000 1.033 142 E CA 0.238 56.391 56.400 -0.413 0.000 0.886 142 E CB 0.560 29.947 29.700 -0.521 0.000 0.944 142 E HN 0.404 nan 8.360 nan 0.000 0.492 143 H N -0.556 118.493 119.070 -0.036 0.000 2.771 143 H HA 0.439 4.996 4.556 0.001 0.000 0.367 143 H C 0.931 176.238 175.328 -0.035 0.000 1.172 143 H CA -0.549 55.480 56.048 -0.030 0.000 1.186 143 H CB 1.449 31.192 29.762 -0.032 0.000 1.790 143 H HN -0.133 nan 8.280 nan 0.000 0.556 144 R N -0.066 120.500 120.500 0.110 0.000 2.335 144 R HA 0.489 4.829 4.340 0.001 0.000 0.210 144 R C -0.181 176.137 176.300 0.029 0.000 0.892 144 R CA 0.044 56.168 56.100 0.040 0.000 1.048 144 R CB 1.063 31.378 30.300 0.025 0.000 1.067 144 R HN 0.517 nan 8.270 nan 0.000 0.524 145 A N 0.673 123.520 122.820 0.046 0.000 2.566 145 A HA 0.563 4.884 4.320 0.001 0.000 0.297 145 A C -0.751 176.846 177.584 0.022 0.000 1.059 145 A CA -0.847 51.208 52.037 0.029 0.000 0.691 145 A CB 0.949 19.950 19.000 0.002 0.000 1.282 145 A HN 0.312 nan 8.150 nan 0.000 0.401 146 C N 0.153 119.480 119.300 0.046 0.000 3.236 146 C HA 0.934 5.395 4.460 0.001 0.000 0.312 146 C C -1.108 173.921 174.990 0.064 0.000 1.374 146 C CA -1.029 58.006 59.018 0.029 0.000 1.455 146 C CB 0.399 28.151 27.740 0.021 0.000 1.834 146 C HN 0.872 nan 8.230 nan 0.000 0.460 147 L N 1.215 122.458 121.223 0.033 0.000 2.381 147 L HA 0.555 4.896 4.340 0.001 0.000 0.274 147 L C -0.749 176.147 176.870 0.043 0.000 0.988 147 L CA -0.468 54.391 54.840 0.031 0.000 0.824 147 L CB 1.743 43.791 42.059 -0.018 0.000 1.263 147 L HN 0.619 nan 8.230 nan 0.000 0.410 148 L N 4.598 125.879 121.223 0.098 0.000 2.315 148 L HA 0.341 4.682 4.340 0.001 0.000 0.278 148 L C 0.645 177.583 176.870 0.113 0.000 1.088 148 L CA -0.149 54.774 54.840 0.138 0.000 0.899 148 L CB 0.241 42.428 42.059 0.213 0.000 1.277 148 L HN 0.521 nan 8.230 nan 0.000 0.431 149 R N 3.806 124.282 120.500 -0.041 0.000 3.209 149 R HA 0.127 4.468 4.340 0.001 0.000 0.307 149 R C 0.972 177.134 176.300 -0.230 0.000 0.723 149 R CA 1.430 57.381 56.100 -0.249 0.000 1.087 149 R CB -0.366 29.761 30.300 -0.288 0.000 0.904 149 R HN 0.972 nan 8.270 nan 0.000 0.383 150 G N 3.680 112.316 108.800 -0.272 0.000 3.178 150 G HA2 -0.271 3.690 3.960 0.001 0.000 0.200 150 G HA3 -0.271 3.690 3.960 0.001 0.000 0.200 150 G C -0.394 174.617 174.900 0.185 0.000 1.831 150 G CA 0.054 45.120 45.100 -0.056 0.000 1.470 150 G HN 0.897 nan 8.290 nan 0.000 0.591 151 H N 0.506 119.637 119.070 0.102 0.000 2.638 151 H HA 0.549 5.106 4.556 0.002 0.000 0.242 151 H C 0.970 176.334 175.328 0.061 0.000 1.610 151 H CA -0.330 55.854 56.048 0.227 0.000 1.275 151 H CB 0.083 30.009 29.762 0.274 0.000 1.583 151 H HN 1.815 nan 8.280 nan 0.000 0.556 152 G N 1.030 109.793 108.800 -0.062 0.000 2.855 152 G HA2 -0.010 3.951 3.960 0.001 0.000 0.352 152 G HA3 -0.010 3.951 3.960 0.001 0.000 0.352 152 G C -0.580 174.152 174.900 -0.280 0.000 1.415 152 G CA -0.446 44.324 45.100 -0.550 0.000 0.871 152 G HN 1.056 nan 8.290 nan 0.000 0.543 153 A N -0.768 121.836 122.820 -0.358 0.000 2.386 153 A HA 0.925 5.246 4.320 0.001 0.000 0.308 153 A C -0.959 176.475 177.584 -0.251 0.000 1.128 153 A CA -0.543 51.394 52.037 -0.167 0.000 0.789 153 A CB 1.312 20.246 19.000 -0.109 0.000 1.325 153 A HN 1.284 nan 8.150 nan 0.000 0.437 154 F N 0.249 120.186 119.950 -0.022 0.000 2.493 154 F HA 0.646 5.174 4.527 0.002 0.000 0.329 154 F C 0.565 176.324 175.800 -0.067 0.000 1.126 154 F CA -0.105 57.872 58.000 -0.038 0.000 0.937 154 F CB 2.316 41.238 39.000 -0.130 0.000 1.146 154 F HN 0.741 nan 8.300 nan 0.000 0.442 155 A N 2.844 125.718 122.820 0.090 0.000 2.355 155 A HA 0.906 5.227 4.320 0.001 0.000 0.324 155 A C -1.385 176.210 177.584 0.019 0.000 1.117 155 A CA -0.714 51.337 52.037 0.023 0.000 0.785 155 A CB 1.409 20.392 19.000 -0.028 0.000 1.254 155 A HN 0.513 nan 8.150 nan 0.000 0.453 156 V N 0.900 120.809 119.914 -0.008 0.000 2.628 156 V HA 0.737 4.858 4.120 0.001 0.000 0.306 156 V C 0.811 176.895 176.094 -0.016 0.000 1.045 156 V CA -0.148 62.140 62.300 -0.019 0.000 0.905 156 V CB 1.942 33.742 31.823 -0.039 0.000 0.997 156 V HN 1.210 nan 8.190 nan 0.000 0.436 157 G N 1.812 110.617 108.800 0.007 0.000 2.434 157 G HA2 0.645 4.605 3.960 0.001 0.000 0.330 157 G HA3 0.645 4.605 3.960 0.001 0.000 0.330 157 G C -0.107 174.805 174.900 0.020 0.000 1.155 157 G CA -0.327 44.776 45.100 0.006 0.000 0.917 157 G HN 0.673 nan 8.290 nan 0.000 0.493 158 L N -0.684 120.545 121.223 0.010 0.000 3.284 158 L HA 0.250 4.591 4.340 0.001 0.000 0.294 158 L C 0.699 177.582 176.870 0.021 0.000 1.183 158 L CA -0.295 54.556 54.840 0.019 0.000 1.056 158 L CB 0.376 42.441 42.059 0.010 0.000 1.513 158 L HN 0.278 nan 8.230 nan 0.000 0.601 159 K N 1.458 121.865 120.400 0.013 0.000 2.518 159 K HA -0.119 4.202 4.320 0.001 0.000 0.276 159 K C 1.307 177.921 176.600 0.024 0.000 0.974 159 K CA 0.371 56.667 56.287 0.015 0.000 0.986 159 K CB 0.397 32.901 32.500 0.007 0.000 0.901 159 K HN -0.001 nan 8.250 nan 0.000 0.497 160 E N 2.100 122.314 120.200 0.023 0.000 2.058 160 E HA -0.165 4.186 4.350 0.001 0.000 0.194 160 E C -0.109 176.508 176.600 0.029 0.000 0.997 160 E CA 1.188 57.604 56.400 0.026 0.000 0.801 160 E CB 0.084 29.798 29.700 0.023 0.000 0.746 160 E HN 0.613 nan 8.360 nan 0.000 0.450 161 A N 1.782 124.619 122.820 0.028 0.000 2.407 161 A HA 0.186 4.507 4.320 0.001 0.000 0.248 161 A C -1.481 176.126 177.584 0.038 0.000 1.082 161 A CA -0.837 51.220 52.037 0.033 0.000 0.785 161 A CB 0.338 19.356 19.000 0.030 0.000 1.020 161 A HN 0.164 nan 8.150 nan 0.000 0.489 162 P HA -0.197 nan 4.420 nan 0.000 0.212 162 P C 1.134 178.464 177.300 0.049 0.000 1.180 162 P CA 1.578 64.717 63.100 0.065 0.000 0.902 162 P CB -0.071 31.687 31.700 0.096 0.000 0.778 163 E N 0.529 120.765 120.200 0.060 0.000 2.147 163 E HA -0.247 4.104 4.350 0.001 0.000 0.199 163 E C 1.736 178.335 176.600 -0.003 0.000 1.005 163 E CA 1.404 57.825 56.400 0.035 0.000 0.810 163 E CB -1.040 28.692 29.700 0.053 0.000 0.736 163 E HN 0.228 nan 8.360 nan 0.000 0.460 164 E N 1.318 121.523 120.200 0.008 0.000 1.996 164 E HA -0.095 4.256 4.350 0.001 0.000 0.197 164 E C 2.231 178.824 176.600 -0.013 0.000 1.002 164 E CA 1.421 57.819 56.400 -0.003 0.000 0.840 164 E CB -0.803 28.901 29.700 0.005 0.000 0.786 164 E HN 0.342 nan 8.360 nan 0.000 0.469 165 A N 1.445 124.265 122.820 0.000 0.000 2.016 165 A HA -0.283 4.038 4.320 0.001 0.000 0.225 165 A C 2.257 179.833 177.584 -0.013 0.000 1.230 165 A CA 2.311 54.351 52.037 0.004 0.000 0.678 165 A CB -0.979 18.042 19.000 0.034 0.000 0.826 165 A HN 0.314 nan 8.150 nan 0.000 0.484 166 L N -0.790 120.409 121.223 -0.041 0.000 2.027 166 L HA -0.068 4.273 4.340 0.001 0.000 0.206 166 L C 2.355 179.177 176.870 -0.079 0.000 1.074 166 L CA 1.925 56.704 54.840 -0.103 0.000 0.745 166 L CB -0.445 41.467 42.059 -0.244 0.000 0.898 166 L HN 0.441 nan 8.230 nan 0.000 0.433 167 L N -0.618 120.572 121.223 -0.054 0.000 2.093 167 L HA -0.178 4.163 4.340 0.001 0.000 0.208 167 L C 2.573 179.468 176.870 0.040 0.000 1.085 167 L CA 1.451 56.311 54.840 0.033 0.000 0.755 167 L CB -0.543 41.523 42.059 0.012 0.000 0.904 167 L HN 0.479 nan 8.230 nan 0.000 0.435 168 E N 0.656 120.837 120.200 -0.032 0.000 2.058 168 E HA -0.273 4.078 4.350 0.001 0.000 0.194 168 E C 2.183 178.714 176.600 -0.115 0.000 0.997 168 E CA 1.433 57.778 56.400 -0.093 0.000 0.801 168 E CB -0.004 29.647 29.700 -0.082 0.000 0.746 168 E HN 0.447 nan 8.360 nan 0.000 0.450 169 A N 0.351 123.133 122.820 -0.064 0.000 1.933 169 A HA -0.195 4.126 4.320 0.001 0.000 0.218 169 A C 2.063 179.611 177.584 -0.061 0.000 1.175 169 A CA 1.469 53.472 52.037 -0.056 0.000 0.628 169 A CB -0.944 18.048 19.000 -0.014 0.000 0.814 169 A HN 0.668 nan 8.150 nan 0.000 0.444 170 Y N 0.492 120.699 120.300 -0.156 0.000 2.242 170 Y HA 0.004 4.555 4.550 0.001 0.000 0.291 170 Y C 2.256 178.069 175.900 -0.146 0.000 1.137 170 Y CA 1.319 59.313 58.100 -0.176 0.000 1.181 170 Y CB -0.573 37.751 38.460 -0.227 0.000 0.989 170 Y HN 0.209 nan 8.280 nan 0.000 0.527 171 G N 1.307 109.820 108.800 -0.478 0.000 2.418 171 G HA2 -0.231 3.729 3.960 0.001 0.000 0.217 171 G HA3 -0.231 3.729 3.960 0.001 0.000 0.217 171 G C 1.585 176.247 174.900 -0.396 0.000 1.158 171 G CA 1.213 45.992 45.100 -0.535 0.000 0.771 171 G HN 0.465 nan 8.290 nan 0.000 0.545 172 L N -0.526 120.524 121.223 -0.289 0.000 2.131 172 L HA -0.072 4.269 4.340 0.001 0.000 0.210 172 L C 2.810 179.576 176.870 -0.172 0.000 1.092 172 L CA 1.345 56.063 54.840 -0.205 0.000 0.759 172 L CB -0.391 41.581 42.059 -0.146 0.000 0.903 172 L HN 0.299 nan 8.230 nan 0.000 0.435 173 M N -0.457 119.025 119.600 -0.196 0.000 2.132 173 M HA -0.161 4.320 4.480 0.001 0.000 0.263 173 M C 2.261 178.454 176.300 -0.179 0.000 1.065 173 M CA 1.862 57.070 55.300 -0.153 0.000 1.122 173 M CB -0.381 32.145 32.600 -0.123 0.000 1.365 173 M HN -0.033 nan 8.290 nan 0.000 0.411 174 T N -0.191 114.185 114.554 -0.297 0.000 2.720 174 T HA -0.143 4.208 4.350 0.001 0.000 0.268 174 T C 1.521 176.119 174.700 -0.169 0.000 1.037 174 T CA 2.129 64.063 62.100 -0.277 0.000 1.144 174 T CB -0.337 68.246 68.868 -0.474 0.000 0.864 174 T HN 0.528 nan 8.240 nan 0.000 0.444 175 T N 1.961 116.417 114.554 -0.164 0.000 2.951 175 T HA 0.044 4.395 4.350 0.001 0.000 0.268 175 T C 1.749 176.413 174.700 -0.060 0.000 1.073 175 T CA 0.442 62.489 62.100 -0.089 0.000 1.134 175 T CB -0.268 68.558 68.868 -0.071 0.000 0.884 175 T HN 0.119 nan 8.240 nan 0.000 0.479 176 L N 1.645 122.824 121.223 -0.074 0.000 1.976 176 L HA -0.054 4.286 4.340 0.001 0.000 0.209 176 L C 2.417 179.258 176.870 -0.048 0.000 1.071 176 L CA 1.864 56.671 54.840 -0.055 0.000 0.746 176 L CB -0.686 41.337 42.059 -0.060 0.000 0.890 176 L HN 0.043 nan 8.230 nan 0.000 0.432 177 E N -0.023 120.145 120.200 -0.053 0.000 2.021 177 E HA -0.335 4.016 4.350 0.001 0.000 0.200 177 E C 2.096 178.675 176.600 -0.035 0.000 1.015 177 E CA 1.726 58.101 56.400 -0.041 0.000 0.824 177 E CB -0.426 29.253 29.700 -0.036 0.000 0.762 177 E HN 0.675 nan 8.360 nan 0.000 0.454 178 E N 0.107 120.290 120.200 -0.029 0.000 2.208 178 E HA -0.209 4.142 4.350 0.001 0.000 0.202 178 E C 1.911 178.507 176.600 -0.007 0.000 1.014 178 E CA 1.574 57.968 56.400 -0.009 0.000 0.819 178 E CB -0.002 29.692 29.700 -0.011 0.000 0.735 178 E HN -0.016 nan 8.360 nan 0.000 0.469 179 S N -0.874 114.813 115.700 -0.020 0.000 2.458 179 S HA 0.125 4.596 4.470 0.001 0.000 0.223 179 S C 1.690 176.265 174.600 -0.041 0.000 1.019 179 S CA 0.459 58.646 58.200 -0.022 0.000 0.937 179 S CB 0.207 63.395 63.200 -0.020 0.000 0.788 179 S HN 0.488 nan 8.310 nan 0.000 0.511 180 A N 1.615 124.405 122.820 -0.051 0.000 1.872 180 A HA -0.111 4.209 4.320 0.001 0.000 0.214 180 A C 2.028 179.540 177.584 -0.120 0.000 1.187 180 A CA 1.111 53.106 52.037 -0.070 0.000 0.614 180 A CB -0.588 18.379 19.000 -0.055 0.000 0.826 180 A HN 0.491 nan 8.150 nan 0.000 0.442 181 Q N -0.477 119.241 119.800 -0.137 0.000 2.096 181 Q HA -0.126 4.215 4.340 0.001 0.000 0.204 181 Q C 2.063 177.929 176.000 -0.223 0.000 0.982 181 Q CA 1.495 57.126 55.803 -0.287 0.000 0.850 181 Q CB -0.344 28.318 28.738 -0.127 0.000 0.901 181 Q HN 0.724 nan 8.270 nan 0.000 0.422 182 I N 0.612 121.169 120.570 -0.023 0.000 2.226 182 I HA -0.278 3.893 4.170 0.001 0.000 0.245 182 I C 2.172 178.316 176.117 0.046 0.000 1.100 182 I CA 1.028 62.370 61.300 0.071 0.000 1.374 182 I CB -0.206 37.825 38.000 0.052 0.000 1.057 182 I HN 0.234 nan 8.210 nan 0.000 0.413 183 L N -0.177 121.024 121.223 -0.037 0.000 2.141 183 L HA -0.208 4.132 4.340 0.001 0.000 0.209 183 L C 2.453 179.304 176.870 -0.030 0.000 1.094 183 L CA 0.668 55.475 54.840 -0.056 0.000 0.763 183 L CB -0.433 41.572 42.059 -0.089 0.000 0.908 183 L HN 0.288 nan 8.230 nan 0.000 0.437 184 L N -0.264 120.881 121.223 -0.131 0.000 1.925 184 L HA -0.230 4.111 4.340 0.001 0.000 0.215 184 L C 2.414 179.253 176.870 -0.051 0.000 1.082 184 L CA 1.876 56.604 54.840 -0.187 0.000 0.764 184 L CB -1.153 40.636 42.059 -0.449 0.000 0.887 184 L HN 0.102 nan 8.230 nan 0.000 0.432 185 Y N -0.591 119.751 120.300 0.070 0.000 2.096 185 Y HA -0.390 4.161 4.550 0.001 0.000 0.278 185 Y C 2.861 178.830 175.900 0.115 0.000 1.192 185 Y CA 1.637 59.783 58.100 0.077 0.000 1.143 185 Y CB -0.873 37.606 38.460 0.032 0.000 0.963 185 Y HN 0.530 nan 8.280 nan 0.000 0.505 186 H N 1.310 120.468 119.070 0.148 0.000 2.352 186 H HA -0.195 4.362 4.556 0.001 0.000 0.299 186 H C 2.334 177.739 175.328 0.129 0.000 1.097 186 H CA 2.070 58.178 56.048 0.099 0.000 1.311 186 H CB -0.129 29.660 29.762 0.046 0.000 1.377 186 H HN 0.289 nan 8.280 nan 0.000 0.504 187 R N 0.619 121.338 120.500 0.365 0.000 2.092 187 R HA -0.073 4.268 4.340 0.001 0.000 0.226 187 R C 2.959 179.360 176.300 0.169 0.000 1.140 187 R CA 1.760 58.014 56.100 0.256 0.000 0.910 187 R CB -0.871 29.503 30.300 0.124 0.000 0.822 187 R HN 0.333 nan 8.270 nan 0.000 0.433 188 L N -0.324 120.994 121.223 0.158 0.000 2.012 188 L HA -0.372 3.969 4.340 0.001 0.000 0.236 188 L C 2.490 179.461 176.870 0.169 0.000 1.099 188 L CA 2.220 57.150 54.840 0.150 0.000 0.821 188 L CB -1.300 40.874 42.059 0.192 0.000 0.918 188 L HN 0.502 nan 8.230 nan 0.000 0.445 189 W N 1.410 122.719 121.300 0.014 0.000 2.104 189 W HA -0.365 4.296 4.660 0.002 0.000 0.318 189 W C 2.623 179.109 176.519 -0.055 0.000 1.192 189 W CA 2.257 59.587 57.345 -0.026 0.000 1.077 189 W CB -0.941 28.493 29.460 -0.043 0.000 1.131 189 W HN 0.346 nan 8.180 nan 0.000 0.483 190 Q N 0.576 120.579 119.800 0.340 0.000 2.268 190 Q HA -0.139 4.202 4.340 0.001 0.000 0.210 190 Q C 2.014 178.021 176.000 0.012 0.000 0.988 190 Q CA 2.420 58.291 55.803 0.114 0.000 0.883 190 Q CB -0.751 27.999 28.738 0.021 0.000 0.911 190 Q HN 0.366 nan 8.270 nan 0.000 0.430 191 G N 0.545 109.371 108.800 0.043 0.000 2.707 191 G HA2 -0.073 3.888 3.960 0.001 0.000 0.204 191 G HA3 -0.073 3.888 3.960 0.001 0.000 0.204 191 G C 0.607 175.493 174.900 -0.023 0.000 1.435 191 G CA 0.413 45.529 45.100 0.026 0.000 0.890 191 G HN 0.484 nan 8.290 nan 0.000 0.552 192 A N 1.118 123.923 122.820 -0.025 0.000 2.863 192 A HA 0.522 4.843 4.320 0.001 0.000 0.246 192 A C 1.216 178.725 177.584 -0.125 0.000 1.772 192 A CA 0.832 52.837 52.037 -0.054 0.000 1.456 192 A CB -1.130 17.851 19.000 -0.031 0.000 0.930 192 A HN 0.691 nan 8.150 nan 0.000 0.630 193 G N 0.784 109.484 108.800 -0.167 0.000 2.975 193 G HA2 0.473 4.434 3.960 0.001 0.000 0.159 193 G HA3 0.473 4.434 3.960 0.001 0.000 0.159 193 G C -0.883 173.895 174.900 -0.202 0.000 1.525 193 G CA -0.266 44.667 45.100 -0.278 0.000 1.075 193 G HN 0.543 nan 8.290 nan 0.000 0.574 194 P HA 0.000 nan 4.420 nan 0.000 0.216 194 P CA 0.000 63.022 63.100 -0.131 0.000 0.800 194 P CB 0.000 31.631 31.700 -0.114 0.000 0.726