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 1h8o_1_A DATA FIRST_RESID 4 DATA SEQUENCE DIVLTQSHKF MSTSVGDRVS ITcKASQDVG TAVAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRHTGVPD RFTGSGSGTD FTLTISNVQS EDLADYFcQQ YSSYPLTFGA DATA SEQUENCE GTKLELKRXX XXXXXXXXXX XXXXXXXXQV QLQEPGGELV RPGASVKLSc DATA SEQUENCE KASGYTFTSY WINWVKQRPG QGLEWIGNIY PSDSYTNYNQ KFKDKATLTV DATA SEQUENCE DKSSSTAYMQ LSSLTSEDSA VYFcARWGYW GQGTLVTVSA 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.315 176.300 0.025 0.000 2.045 4 D CA 0.000 54.026 54.000 0.044 0.000 0.868 4 D CB 0.000 40.835 40.800 0.059 0.000 0.688 5 I N 2.661 123.234 120.570 0.005 0.000 2.312 5 I HA 0.206 4.378 4.170 0.003 0.000 0.291 5 I C 0.521 176.638 176.117 0.001 0.000 1.031 5 I CA -0.653 60.641 61.300 -0.011 0.000 1.293 5 I CB 1.389 39.357 38.000 -0.053 0.000 1.403 5 I HN -0.005 nan 8.210 nan 0.000 0.484 6 V N 7.976 127.901 119.914 0.018 0.000 2.546 6 V HA 0.284 4.406 4.120 0.003 0.000 0.284 6 V C 0.192 176.302 176.094 0.027 0.000 1.050 6 V CA -0.411 61.909 62.300 0.033 0.000 0.981 6 V CB 1.511 33.359 31.823 0.041 0.000 0.990 6 V HN 0.480 nan 8.190 nan 0.000 0.474 7 L N 4.422 125.666 121.223 0.035 0.000 2.298 7 L HA 0.469 4.810 4.340 0.003 0.000 0.284 7 L C 0.072 176.975 176.870 0.055 0.000 1.013 7 L CA -0.077 54.780 54.840 0.030 0.000 0.824 7 L CB 1.842 43.896 42.059 -0.008 0.000 1.221 7 L HN 0.602 nan 8.230 nan 0.000 0.418 8 T N 2.707 117.294 114.554 0.055 0.000 2.758 8 T HA 0.296 4.648 4.350 0.003 0.000 0.285 8 T C -0.314 174.418 174.700 0.053 0.000 0.981 8 T CA -0.353 61.778 62.100 0.051 0.000 0.965 8 T CB 1.303 70.194 68.868 0.038 0.000 0.927 8 T HN 0.458 nan 8.240 nan 0.000 0.448 9 Q N 1.969 121.798 119.800 0.048 0.000 2.278 9 Q HA 0.289 4.631 4.340 0.003 0.000 0.257 9 Q C 1.445 177.426 176.000 -0.032 0.000 0.928 9 Q CA -0.492 55.341 55.803 0.050 0.000 0.932 9 Q CB 1.003 29.783 28.738 0.070 0.000 1.221 9 Q HN 0.935 nan 8.270 nan 0.000 0.434 10 S N 3.185 118.828 115.700 -0.094 0.000 2.429 10 S HA -0.243 4.229 4.470 0.003 0.000 0.263 10 S C 0.462 174.712 174.600 -0.583 0.000 1.084 10 S CA 1.377 59.348 58.200 -0.382 0.000 1.284 10 S CB -0.551 62.397 63.200 -0.420 0.000 1.192 10 S HN 0.703 nan 8.310 nan 0.000 0.436 11 H N -0.146 118.946 119.070 0.037 0.000 2.768 11 H HA 0.474 5.032 4.556 0.003 0.000 0.371 11 H C 0.721 176.016 175.328 -0.056 0.000 1.151 11 H CA -0.757 55.301 56.048 0.016 0.000 1.165 11 H CB 1.873 31.662 29.762 0.044 0.000 1.722 11 H HN 0.282 nan 8.280 nan 0.000 0.543 12 K N 1.385 121.779 120.400 -0.009 0.000 2.155 12 K HA 0.026 4.348 4.320 0.003 0.000 0.203 12 K C -0.549 175.648 176.600 -0.671 0.000 1.052 12 K CA 1.240 57.303 56.287 -0.373 0.000 0.948 12 K CB 0.372 32.603 32.500 -0.448 0.000 0.728 12 K HN 0.206 nan 8.250 nan 0.000 0.448 13 F N -0.053 119.954 119.950 0.095 0.000 2.569 13 F HA 0.446 4.975 4.527 0.003 0.000 0.312 13 F C -0.505 175.322 175.800 0.045 0.000 1.109 13 F CA -0.836 57.199 58.000 0.058 0.000 0.919 13 F CB 1.913 40.932 39.000 0.032 0.000 1.211 13 F HN -0.256 nan 8.300 nan 0.000 0.446 14 M N 2.347 122.076 119.600 0.216 0.000 2.151 14 M HA 0.347 4.829 4.480 0.003 0.000 0.290 14 M C -1.089 175.259 176.300 0.079 0.000 0.965 14 M CA -0.376 54.984 55.300 0.100 0.000 0.930 14 M CB 2.199 34.851 32.600 0.087 0.000 1.560 14 M HN 0.549 nan 8.290 nan 0.000 0.438 15 S N 1.671 117.393 115.700 0.036 0.000 2.537 15 S HA 0.611 5.083 4.470 0.003 0.000 0.275 15 S C -0.061 174.540 174.600 0.001 0.000 1.272 15 S CA -0.387 57.824 58.200 0.019 0.000 1.050 15 S CB 1.601 64.799 63.200 -0.003 0.000 0.961 15 S HN 0.750 nan 8.310 nan 0.000 0.496 16 T N 0.917 115.472 114.554 0.003 0.000 2.654 16 T HA 0.749 5.101 4.350 0.003 0.000 0.289 16 T C -1.567 173.127 174.700 -0.011 0.000 1.062 16 T CA -0.553 61.540 62.100 -0.012 0.000 1.041 16 T CB 1.252 70.108 68.868 -0.021 0.000 1.417 16 T HN 0.747 nan 8.240 nan 0.000 0.510 17 S N 0.209 115.898 115.700 -0.019 0.000 2.541 17 S HA 0.607 5.079 4.470 0.003 0.000 0.271 17 S C -0.843 173.744 174.600 -0.022 0.000 1.133 17 S CA -0.810 57.380 58.200 -0.016 0.000 0.876 17 S CB 0.869 64.059 63.200 -0.017 0.000 1.105 17 S HN 0.712 nan 8.310 nan 0.000 0.470 18 V N 2.429 122.333 119.914 -0.017 0.000 2.726 18 V HA 0.327 4.449 4.120 0.003 0.000 0.304 18 V C 1.797 177.873 176.094 -0.029 0.000 1.115 18 V CA 1.878 64.166 62.300 -0.021 0.000 1.264 18 V CB -0.396 31.420 31.823 -0.013 0.000 0.867 18 V HN 1.899 nan 8.190 nan 0.000 0.498 19 G N 3.296 112.071 108.800 -0.040 0.000 2.234 19 G HA2 -0.186 3.776 3.960 0.003 0.000 0.235 19 G HA3 -0.186 3.776 3.960 0.003 0.000 0.235 19 G C 0.013 174.880 174.900 -0.054 0.000 0.997 19 G CA 0.115 45.188 45.100 -0.044 0.000 0.623 19 G HN 0.674 nan 8.290 nan 0.000 0.514 20 D N 0.096 120.462 120.400 -0.058 0.000 2.377 20 D HA 0.547 5.189 4.640 0.003 0.000 0.245 20 D C 0.737 176.984 176.300 -0.089 0.000 1.196 20 D CA -0.167 53.794 54.000 -0.064 0.000 0.962 20 D CB 0.657 41.424 40.800 -0.055 0.000 1.127 20 D HN 0.371 nan 8.370 nan 0.000 0.471 21 R N 0.384 120.832 120.500 -0.087 0.000 2.393 21 R HA 0.550 4.892 4.340 0.003 0.000 0.310 21 R C -1.347 174.888 176.300 -0.108 0.000 0.968 21 R CA -0.595 55.441 56.100 -0.108 0.000 0.867 21 R CB 0.803 31.050 30.300 -0.089 0.000 1.124 21 R HN 0.137 nan 8.270 nan 0.000 0.450 22 V N 2.048 121.875 119.914 -0.144 0.000 2.823 22 V HA 0.505 4.627 4.120 0.003 0.000 0.312 22 V C -0.627 175.373 176.094 -0.156 0.000 1.072 22 V CA -0.830 61.390 62.300 -0.133 0.000 0.937 22 V CB 2.329 34.064 31.823 -0.146 0.000 1.013 22 V HN 0.765 nan 8.190 nan 0.000 0.430 23 S N 3.358 118.991 115.700 -0.112 0.000 2.756 23 S HA 0.638 5.110 4.470 0.003 0.000 0.303 23 S C -0.632 173.916 174.600 -0.086 0.000 1.135 23 S CA -0.335 57.794 58.200 -0.120 0.000 1.066 23 S CB 0.842 63.997 63.200 -0.075 0.000 1.008 23 S HN 0.536 nan 8.310 nan 0.000 0.482 24 I N 3.798 124.268 120.570 -0.166 0.000 2.315 24 I HA 0.344 4.516 4.170 0.003 0.000 0.291 24 I C 0.723 176.849 176.117 0.015 0.000 1.006 24 I CA -0.354 60.898 61.300 -0.081 0.000 1.265 24 I CB 1.425 39.330 38.000 -0.159 0.000 1.387 24 I HN 0.526 nan 8.210 nan 0.000 0.475 25 T N 2.448 117.086 114.554 0.141 0.000 2.918 25 T HA 0.613 4.964 4.350 0.003 0.000 0.286 25 T C -0.670 174.220 174.700 0.316 0.000 1.026 25 T CA -0.779 61.456 62.100 0.225 0.000 1.031 25 T CB 1.944 70.875 68.868 0.105 0.000 1.046 25 T HN 0.716 nan 8.240 nan 0.000 0.479 26 c N 2.840 121.659 118.600 0.365 0.000 2.642 26 c HA 0.780 5.352 4.570 0.003 0.000 0.344 26 c C -1.057 173.194 174.090 0.268 0.000 1.110 26 c CA -0.707 55.785 56.329 0.272 0.000 1.298 26 c CB 0.517 43.155 42.510 0.213 0.000 1.827 26 c HN 1.278 nan 8.230 nan 0.000 0.467 27 K N 4.968 125.469 120.400 0.168 0.000 2.413 27 K HA 0.764 5.086 4.320 0.003 0.000 0.257 27 K C -0.229 176.447 176.600 0.127 0.000 0.946 27 K CA -0.146 56.233 56.287 0.153 0.000 0.823 27 K CB 1.650 34.197 32.500 0.078 0.000 1.109 27 K HN 0.955 nan 8.250 nan 0.000 0.427 28 A N 2.034 124.954 122.820 0.166 0.000 2.322 28 A HA 0.220 4.542 4.320 0.003 0.000 0.269 28 A C 0.752 178.373 177.584 0.063 0.000 1.094 28 A CA -0.154 51.942 52.037 0.098 0.000 0.807 28 A CB 0.654 19.724 19.000 0.117 0.000 1.047 28 A HN 0.899 nan 8.150 nan 0.000 0.487 29 S N 0.195 115.917 115.700 0.037 0.000 2.631 29 S HA 0.271 4.743 4.470 0.003 0.000 0.217 29 S C 0.364 174.976 174.600 0.020 0.000 0.958 29 S CA 0.130 58.346 58.200 0.027 0.000 0.920 29 S CB -0.330 62.885 63.200 0.024 0.000 0.776 29 S HN 0.712 nan 8.310 nan 0.000 0.517 30 Q N -0.107 119.706 119.800 0.022 0.000 2.633 30 Q HA 0.253 4.595 4.340 0.003 0.000 0.289 30 Q C -1.984 174.029 176.000 0.023 0.000 0.940 30 Q CA -0.838 54.973 55.803 0.013 0.000 0.785 30 Q CB 1.042 29.779 28.738 -0.001 0.000 1.467 30 Q HN 0.204 nan 8.270 nan 0.000 0.401 31 D N 1.527 121.935 120.400 0.014 0.000 2.401 31 D HA 0.095 4.737 4.640 0.003 0.000 0.254 31 D C 0.411 176.720 176.300 0.015 0.000 1.192 31 D CA 0.368 54.383 54.000 0.025 0.000 0.885 31 D CB 1.204 42.009 40.800 0.009 0.000 1.147 31 D HN 0.416 nan 8.370 nan 0.000 0.478 32 V N 1.558 121.505 119.914 0.055 0.000 3.319 32 V HA 0.390 4.512 4.120 0.003 0.000 0.317 32 V C 1.263 177.361 176.094 0.006 0.000 1.411 32 V CA 0.440 62.722 62.300 -0.029 0.000 1.112 32 V CB -0.005 31.752 31.823 -0.110 0.000 1.031 32 V HN 0.743 nan 8.190 nan 0.000 0.448 33 G N 1.821 110.672 108.800 0.086 0.000 2.620 33 G HA2 -0.414 3.548 3.960 0.003 0.000 0.315 33 G HA3 -0.414 3.548 3.960 0.003 0.000 0.315 33 G C 0.786 175.816 174.900 0.218 0.000 1.179 33 G CA 1.176 46.339 45.100 0.106 0.000 0.971 33 G HN 1.134 nan 8.290 nan 0.000 0.544 34 T N 0.456 115.130 114.554 0.200 0.000 3.231 34 T HA 0.614 4.966 4.350 0.003 0.000 0.292 34 T C 0.776 175.578 174.700 0.169 0.000 1.001 34 T CA 1.252 63.531 62.100 0.299 0.000 0.920 34 T CB -0.458 68.597 68.868 0.311 0.000 1.140 34 T HN 1.637 nan 8.240 nan 0.000 0.525 35 A N 1.685 124.359 122.820 -0.244 0.000 3.126 35 A HA 0.650 4.972 4.320 0.003 0.000 0.268 35 A C -0.297 176.550 177.584 -1.228 0.000 1.605 35 A CA -0.233 51.124 52.037 -1.133 0.000 1.305 35 A CB -0.352 17.915 19.000 -1.221 0.000 1.160 35 A HN 0.364 nan 8.150 nan 0.000 0.609 36 V N 0.578 120.074 119.914 -0.697 0.000 2.709 36 V HA 0.768 4.889 4.120 0.003 0.000 0.308 36 V C 0.154 176.154 176.094 -0.156 0.000 1.062 36 V CA -0.260 61.719 62.300 -0.535 0.000 0.901 36 V CB 1.743 32.998 31.823 -0.947 0.000 1.003 36 V HN 0.850 nan 8.190 nan 0.000 0.425 37 A N 3.511 126.249 122.820 -0.136 0.000 2.380 37 A HA 0.926 5.248 4.320 0.003 0.000 0.315 37 A C -1.893 175.441 177.584 -0.417 0.000 1.101 37 A CA -0.573 51.389 52.037 -0.124 0.000 0.771 37 A CB 1.289 20.233 19.000 -0.093 0.000 1.287 37 A HN 0.786 nan 8.150 nan 0.000 0.436 38 W N 0.142 121.280 121.300 -0.270 0.000 2.632 38 W HA 0.664 5.326 4.660 0.003 0.000 0.328 38 W C -1.249 175.039 176.519 -0.384 0.000 1.044 38 W CA 0.173 57.423 57.345 -0.157 0.000 1.225 38 W CB 1.580 31.040 29.460 0.001 0.000 1.396 38 W HN 0.596 nan 8.180 nan 0.000 0.499 39 Y N 1.361 121.858 120.300 0.327 0.000 2.446 39 Y HA 0.366 4.918 4.550 0.003 0.000 0.345 39 Y C -0.003 175.941 175.900 0.072 0.000 0.984 39 Y CA -1.350 56.811 58.100 0.102 0.000 1.058 39 Y CB 2.058 40.486 38.460 -0.053 0.000 1.220 39 Y HN 0.282 nan 8.280 nan 0.000 0.455 40 Q N 2.779 122.584 119.800 0.008 0.000 2.312 40 Q HA 0.417 4.759 4.340 0.003 0.000 0.263 40 Q C -1.529 174.311 176.000 -0.267 0.000 0.995 40 Q CA -0.808 54.802 55.803 -0.323 0.000 0.853 40 Q CB 1.839 30.390 28.738 -0.311 0.000 1.300 40 Q HN 0.816 nan 8.270 nan 0.000 0.448 41 Q N 3.377 123.005 119.800 -0.287 0.000 2.274 41 Q HA 0.329 4.671 4.340 0.003 0.000 0.268 41 Q C -1.360 174.542 176.000 -0.163 0.000 1.015 41 Q CA -0.733 54.947 55.803 -0.205 0.000 0.775 41 Q CB 1.470 30.140 28.738 -0.115 0.000 1.256 41 Q HN 0.468 nan 8.270 nan 0.000 0.442 42 K N 3.349 123.671 120.400 -0.130 0.000 2.098 42 K HA 0.463 4.785 4.320 0.003 0.000 0.261 42 K C -2.515 174.060 176.600 -0.041 0.000 0.987 42 K CA -1.963 54.278 56.287 -0.076 0.000 0.916 42 K CB 0.856 33.320 32.500 -0.059 0.000 1.039 42 K HN 0.465 nan 8.250 nan 0.000 0.455 43 P HA -0.046 nan 4.420 nan 0.000 0.264 43 P C 0.366 177.671 177.300 0.008 0.000 1.183 43 P CA 0.729 63.832 63.100 0.005 0.000 0.763 43 P CB 0.231 31.939 31.700 0.014 0.000 0.807 44 G N 1.404 110.216 108.800 0.020 0.000 2.249 44 G HA2 -0.261 3.701 3.960 0.003 0.000 0.273 44 G HA3 -0.261 3.701 3.960 0.003 0.000 0.273 44 G C -0.161 174.757 174.900 0.031 0.000 1.036 44 G CA -0.140 44.976 45.100 0.028 0.000 0.824 44 G HN 0.606 nan 8.290 nan 0.000 0.504 45 Q N -0.570 119.242 119.800 0.021 0.000 2.421 45 Q HA 0.563 4.905 4.340 0.003 0.000 0.280 45 Q C 0.112 176.085 176.000 -0.046 0.000 1.085 45 Q CA -0.286 55.515 55.803 -0.004 0.000 0.807 45 Q CB 2.072 30.782 28.738 -0.048 0.000 1.405 45 Q HN 0.571 nan 8.270 nan 0.000 0.419 46 S N 0.869 116.527 115.700 -0.070 0.000 2.580 46 S HA 0.427 4.899 4.470 0.003 0.000 0.274 46 S C -2.445 171.822 174.600 -0.556 0.000 1.329 46 S CA -1.136 56.878 58.200 -0.310 0.000 1.036 46 S CB 0.429 63.558 63.200 -0.117 0.000 0.919 46 S HN 0.275 nan 8.310 nan 0.000 0.515 47 P HA 0.099 nan 4.420 nan 0.000 0.266 47 P C -0.636 176.192 177.300 -0.787 0.000 1.193 47 P CA 0.068 62.512 63.100 -1.093 0.000 0.770 47 P CB 0.327 30.772 31.700 -2.092 0.000 0.836 48 K N 3.213 123.367 120.400 -0.409 0.000 2.323 48 K HA 0.379 4.701 4.320 0.003 0.000 0.259 48 K C -0.994 175.531 176.600 -0.127 0.000 0.947 48 K CA -0.969 55.157 56.287 -0.268 0.000 0.819 48 K CB 0.776 33.130 32.500 -0.243 0.000 1.109 48 K HN 0.218 nan 8.250 nan 0.000 0.429 49 L N 5.709 126.828 121.223 -0.173 0.000 2.410 49 L HA 0.135 4.476 4.340 0.003 0.000 0.273 49 L C 0.043 176.726 176.870 -0.312 0.000 1.144 49 L CA 0.556 55.233 54.840 -0.272 0.000 0.863 49 L CB 0.504 42.323 42.059 -0.400 0.000 1.140 49 L HN 0.896 nan 8.230 nan 0.000 0.463 50 L N 5.042 126.140 121.223 -0.209 0.000 2.526 50 L HA 0.380 4.722 4.340 0.003 0.000 0.210 50 L C 0.034 176.934 176.870 0.051 0.000 1.048 50 L CA 0.129 54.892 54.840 -0.129 0.000 0.852 50 L CB 0.332 42.290 42.059 -0.168 0.000 1.128 50 L HN 0.469 nan 8.230 nan 0.000 0.482 51 I N -0.710 119.934 120.570 0.123 0.000 2.692 51 I HA 0.239 4.411 4.170 0.003 0.000 0.293 51 I C -1.423 174.874 176.117 0.300 0.000 1.200 51 I CA -0.743 60.696 61.300 0.231 0.000 1.036 51 I CB 2.403 40.545 38.000 0.237 0.000 1.258 51 I HN -0.047 nan 8.210 nan 0.000 0.421 52 Y N 1.450 121.862 120.300 0.187 0.000 2.605 52 Y HA 0.613 5.165 4.550 0.003 0.000 0.343 52 Y C -0.618 175.454 175.900 0.286 0.000 1.036 52 Y CA -1.782 56.438 58.100 0.200 0.000 1.065 52 Y CB 0.798 39.445 38.460 0.312 0.000 1.288 52 Y HN 0.666 nan 8.280 nan 0.000 0.481 53 W N 1.535 123.025 121.300 0.317 0.000 5.121 53 W HA -0.197 4.465 4.660 0.003 0.000 0.372 53 W C 1.205 177.771 176.519 0.078 0.000 1.394 53 W CA 1.365 58.794 57.345 0.141 0.000 0.885 53 W CB -1.400 28.094 29.460 0.056 0.000 2.520 53 W HN 1.326 nan 8.180 nan 0.000 1.455 54 A N -2.153 120.814 122.820 0.245 0.000 3.976 54 A HA -0.451 3.871 4.320 0.003 0.000 0.246 54 A C 1.566 179.318 177.584 0.280 0.000 0.591 54 A CA 3.091 55.303 52.037 0.291 0.000 1.143 54 A CB -1.919 17.317 19.000 0.394 0.000 1.238 54 A HN 1.556 nan 8.150 nan 0.000 0.666 55 S N -2.955 112.860 115.700 0.192 0.000 2.911 55 S HA 0.414 4.886 4.470 0.003 0.000 0.261 55 S C 0.111 174.731 174.600 0.033 0.000 1.021 55 S CA 0.824 59.094 58.200 0.117 0.000 1.222 55 S CB 0.038 63.300 63.200 0.102 0.000 1.171 55 S HN 0.823 nan 8.310 nan 0.000 0.669 56 T N 3.430 117.946 114.554 -0.064 0.000 2.728 56 T HA 0.361 4.712 4.350 0.003 0.000 0.296 56 T C -0.107 174.489 174.700 -0.174 0.000 0.940 56 T CA -0.340 61.632 62.100 -0.213 0.000 1.013 56 T CB 0.820 69.376 68.868 -0.521 0.000 0.912 56 T HN 0.340 nan 8.240 nan 0.000 0.484 57 R N 2.686 123.180 120.500 -0.010 0.000 2.537 57 R HA 0.064 4.405 4.340 0.003 0.000 0.280 57 R C 0.206 176.627 176.300 0.203 0.000 1.058 57 R CA -0.437 55.722 56.100 0.098 0.000 1.057 57 R CB 0.325 30.683 30.300 0.096 0.000 0.973 57 R HN 0.634 nan 8.270 nan 0.000 0.438 58 H N 2.351 121.534 119.070 0.189 0.000 2.551 58 H HA 0.089 4.646 4.556 0.003 0.000 0.358 58 H C -0.549 174.843 175.328 0.108 0.000 1.151 58 H CA -0.050 56.147 56.048 0.249 0.000 1.374 58 H CB 1.035 30.872 29.762 0.124 0.000 1.473 58 H HN 0.589 nan 8.280 nan 0.000 0.574 59 T N 3.332 118.004 114.554 0.195 0.000 2.800 59 T HA 0.205 4.557 4.350 0.003 0.000 0.283 59 T C 1.254 176.130 174.700 0.293 0.000 0.999 59 T CA 1.227 63.451 62.100 0.208 0.000 1.176 59 T CB -0.042 68.872 68.868 0.077 0.000 0.973 59 T HN 0.851 nan 8.240 nan 0.000 0.519 60 G N 2.569 111.459 108.800 0.150 0.000 2.611 60 G HA2 -0.274 3.687 3.960 0.003 0.000 0.208 60 G HA3 -0.274 3.687 3.960 0.003 0.000 0.208 60 G C 0.231 175.170 174.900 0.066 0.000 1.201 60 G CA -0.338 44.816 45.100 0.090 0.000 0.739 60 G HN 0.887 nan 8.290 nan 0.000 0.528 61 V N 4.819 124.770 119.914 0.061 0.000 2.681 61 V HA 0.313 4.435 4.120 0.003 0.000 0.306 61 V C -0.661 175.496 176.094 0.106 0.000 1.077 61 V CA 0.100 62.417 62.300 0.029 0.000 1.224 61 V CB 0.329 32.148 31.823 -0.006 0.000 0.879 61 V HN 0.553 nan 8.190 nan 0.000 0.494 62 P HA 0.232 nan 4.420 nan 0.000 0.276 62 P C 0.128 177.549 177.300 0.202 0.000 1.252 62 P CA -0.447 62.761 63.100 0.180 0.000 0.802 62 P CB 0.945 32.761 31.700 0.193 0.000 1.035 63 D N 0.818 121.287 120.400 0.114 0.000 2.133 63 D HA -0.212 4.430 4.640 0.003 0.000 0.192 63 D C 1.986 178.317 176.300 0.051 0.000 1.001 63 D CA 1.587 55.631 54.000 0.073 0.000 0.844 63 D CB -0.464 40.355 40.800 0.032 0.000 0.944 63 D HN 0.424 nan 8.370 nan 0.000 0.447 64 R N -0.721 119.778 120.500 -0.001 0.000 2.265 64 R HA -0.189 4.153 4.340 0.003 0.000 0.268 64 R C 0.117 176.219 176.300 -0.329 0.000 1.178 64 R CA 0.782 56.768 56.100 -0.190 0.000 1.005 64 R CB -0.483 29.636 30.300 -0.302 0.000 0.891 64 R HN 0.227 nan 8.270 nan 0.000 0.472 65 F N -0.283 119.634 119.950 -0.053 0.000 2.404 65 F HA 0.233 4.762 4.527 0.003 0.000 0.345 65 F C 0.313 176.066 175.800 -0.079 0.000 1.110 65 F CA -0.039 57.911 58.000 -0.084 0.000 1.130 65 F CB 1.889 40.855 39.000 -0.057 0.000 1.129 65 F HN -0.278 nan 8.300 nan 0.000 0.500 66 T N 2.004 116.576 114.554 0.030 0.000 2.916 66 T HA 0.628 4.980 4.350 0.003 0.000 0.298 66 T C -0.158 174.512 174.700 -0.052 0.000 1.031 66 T CA -0.901 61.197 62.100 -0.003 0.000 0.993 66 T CB 1.704 70.549 68.868 -0.037 0.000 1.045 66 T HN 0.808 nan 8.240 nan 0.000 0.454 67 G N 1.150 109.948 108.800 -0.003 0.000 2.454 67 G HA2 0.773 4.735 3.960 0.003 0.000 0.329 67 G HA3 0.773 4.735 3.960 0.003 0.000 0.329 67 G C -0.792 174.157 174.900 0.081 0.000 1.177 67 G CA -0.652 44.455 45.100 0.012 0.000 0.951 67 G HN 1.013 nan 8.290 nan 0.000 0.485 68 S N -1.119 114.668 115.700 0.145 0.000 2.595 68 S HA 0.896 5.368 4.470 0.003 0.000 0.270 68 S C -0.359 174.356 174.600 0.192 0.000 1.145 68 S CA 0.214 58.495 58.200 0.135 0.000 0.825 68 S CB 1.508 64.737 63.200 0.049 0.000 1.107 68 S HN 2.674 nan 8.310 nan 0.000 0.461 69 G N -0.069 108.788 108.800 0.095 0.000 2.334 69 G HA2 0.475 4.436 3.960 0.003 0.000 0.566 69 G HA3 0.475 4.436 3.960 0.003 0.000 0.566 69 G C -0.793 174.013 174.900 -0.157 0.000 1.413 69 G CA -0.008 45.025 45.100 -0.113 0.000 0.993 69 G HN 1.984 nan 8.290 nan 0.000 0.642 70 S N -0.720 114.698 115.700 -0.470 0.000 2.542 70 S HA 0.759 5.231 4.470 0.003 0.000 0.276 70 S C 1.066 175.485 174.600 -0.302 0.000 1.148 70 S CA 1.315 59.383 58.200 -0.221 0.000 0.886 70 S CB 0.986 64.152 63.200 -0.056 0.000 1.109 70 S HN 2.956 nan 8.310 nan 0.000 0.458 71 G N 3.313 112.081 108.800 -0.053 0.000 5.452 71 G HA2 -0.322 3.640 3.960 0.003 0.000 0.310 71 G HA3 -0.322 3.640 3.960 0.003 0.000 0.310 71 G C 0.961 175.855 174.900 -0.011 0.000 1.392 71 G CA 1.438 46.527 45.100 -0.018 0.000 0.942 71 G HN 1.482 nan 8.290 nan 0.000 0.776 72 T N 0.323 114.760 114.554 -0.195 0.000 2.966 72 T HA 0.343 4.695 4.350 0.003 0.000 0.254 72 T C -0.659 173.934 174.700 -0.178 0.000 0.961 72 T CA 1.044 63.099 62.100 -0.076 0.000 0.915 72 T CB 0.157 69.006 68.868 -0.031 0.000 1.186 72 T HN 0.414 nan 8.240 nan 0.000 0.505 73 D N 0.787 120.904 120.400 -0.471 0.000 2.308 73 D HA 0.549 5.191 4.640 0.003 0.000 0.242 73 D C -1.135 174.786 176.300 -0.630 0.000 1.059 73 D CA -0.147 53.660 54.000 -0.323 0.000 0.830 73 D CB 1.161 41.857 40.800 -0.174 0.000 1.161 73 D HN 0.205 nan 8.370 nan 0.000 0.494 74 F N 0.225 120.249 119.950 0.123 0.000 2.576 74 F HA 0.538 5.067 4.527 0.003 0.000 0.313 74 F C 0.351 176.321 175.800 0.282 0.000 1.078 74 F CA -0.595 57.533 58.000 0.215 0.000 0.921 74 F CB 2.445 41.602 39.000 0.262 0.000 1.232 74 F HN -0.071 nan 8.300 nan 0.000 0.459 75 T N 3.913 118.699 114.554 0.387 0.000 2.921 75 T HA 0.413 4.765 4.350 0.003 0.000 0.297 75 T C -1.437 173.181 174.700 -0.137 0.000 1.013 75 T CA -0.531 61.648 62.100 0.133 0.000 0.990 75 T CB 1.546 70.435 68.868 0.035 0.000 1.023 75 T HN 0.489 nan 8.240 nan 0.000 0.447 76 L N 3.220 124.096 121.223 -0.579 0.000 2.296 76 L HA 0.654 4.995 4.340 0.003 0.000 0.286 76 L C -0.815 175.757 176.870 -0.497 0.000 1.023 76 L CA -0.298 54.004 54.840 -0.896 0.000 0.812 76 L CB 1.336 42.257 42.059 -1.898 0.000 1.223 76 L HN 0.649 nan 8.230 nan 0.000 0.421 77 T N 6.150 120.504 114.554 -0.335 0.000 2.812 77 T HA 0.518 4.870 4.350 0.003 0.000 0.282 77 T C -0.137 174.367 174.700 -0.326 0.000 0.990 77 T CA -0.257 61.678 62.100 -0.275 0.000 0.960 77 T CB 1.317 70.076 68.868 -0.182 0.000 0.948 77 T HN 0.395 nan 8.240 nan 0.000 0.438 78 I N 3.407 123.735 120.570 -0.402 0.000 2.330 78 I HA 0.187 4.359 4.170 0.003 0.000 0.286 78 I C 1.748 177.641 176.117 -0.374 0.000 1.025 78 I CA -0.534 60.419 61.300 -0.579 0.000 1.197 78 I CB 1.315 38.916 38.000 -0.665 0.000 1.358 78 I HN 0.757 nan 8.210 nan 0.000 0.467 79 S N 5.027 120.536 115.700 -0.319 0.000 2.398 79 S HA -0.209 4.263 4.470 0.003 0.000 0.220 79 S C 1.109 175.604 174.600 -0.175 0.000 1.038 79 S CA 1.227 59.305 58.200 -0.203 0.000 1.080 79 S CB -0.238 62.867 63.200 -0.157 0.000 1.039 79 S HN 0.678 nan 8.310 nan 0.000 0.419 80 N N 1.825 120.420 118.700 -0.174 0.000 3.091 80 N HA 0.345 5.087 4.740 0.003 0.000 0.255 80 N C -1.006 174.420 175.510 -0.140 0.000 1.204 80 N CA -0.381 52.593 53.050 -0.127 0.000 0.990 80 N CB 0.262 38.694 38.487 -0.091 0.000 1.260 80 N HN 0.297 nan 8.380 nan 0.000 0.502 81 V N 2.409 122.235 119.914 -0.148 0.000 2.790 81 V HA -0.113 4.009 4.120 0.003 0.000 0.304 81 V C 0.541 176.595 176.094 -0.068 0.000 1.142 81 V CA 0.593 62.816 62.300 -0.127 0.000 1.282 81 V CB 0.252 32.017 31.823 -0.097 0.000 0.877 81 V HN 0.525 nan 8.190 nan 0.000 0.504 82 Q N 2.304 122.082 119.800 -0.036 0.000 2.484 82 Q HA 0.451 4.793 4.340 0.003 0.000 0.285 82 Q C 1.076 177.094 176.000 0.031 0.000 1.097 82 Q CA -0.595 55.209 55.803 0.001 0.000 0.802 82 Q CB 1.982 30.729 28.738 0.015 0.000 1.444 82 Q HN 0.699 nan 8.270 nan 0.000 0.429 83 S N 1.276 116.995 115.700 0.031 0.000 2.359 83 S HA -0.214 4.258 4.470 0.003 0.000 0.222 83 S C 1.269 175.905 174.600 0.060 0.000 1.038 83 S CA 1.995 60.218 58.200 0.039 0.000 1.051 83 S CB -0.144 63.073 63.200 0.029 0.000 0.944 83 S HN 0.722 nan 8.310 nan 0.000 0.433 84 E N 1.344 121.583 120.200 0.066 0.000 2.501 84 E HA -0.193 4.159 4.350 0.003 0.000 0.203 84 E C 0.142 176.821 176.600 0.132 0.000 1.072 84 E CA 1.045 57.493 56.400 0.080 0.000 0.885 84 E CB -0.348 29.396 29.700 0.073 0.000 0.813 84 E HN 0.434 nan 8.360 nan 0.000 0.556 85 D N 0.866 121.362 120.400 0.161 0.000 2.354 85 D HA 0.110 4.752 4.640 0.003 0.000 0.209 85 D C 0.554 177.026 176.300 0.286 0.000 1.015 85 D CA 0.107 54.275 54.000 0.279 0.000 0.867 85 D CB 0.124 41.038 40.800 0.191 0.000 0.933 85 D HN 0.213 nan 8.370 nan 0.000 0.520 86 L N 1.118 122.441 121.223 0.167 0.000 2.500 86 L HA 0.368 4.709 4.340 0.003 0.000 0.272 86 L C 0.528 177.465 176.870 0.112 0.000 1.149 86 L CA -0.051 54.877 54.840 0.146 0.000 0.897 86 L CB 0.260 42.372 42.059 0.087 0.000 1.178 86 L HN -0.056 nan 8.230 nan 0.000 0.473 87 A N 3.110 125.998 122.820 0.113 0.000 2.428 87 A HA 0.449 4.771 4.320 0.003 0.000 0.304 87 A C -1.854 175.638 177.584 -0.153 0.000 1.085 87 A CA -0.778 51.217 52.037 -0.070 0.000 0.605 87 A CB 0.561 19.430 19.000 -0.219 0.000 1.393 87 A HN 0.507 nan 8.150 nan 0.000 0.541 88 D N -0.425 119.797 120.400 -0.296 0.000 2.177 88 D HA 0.633 5.275 4.640 0.003 0.000 0.247 88 D C -1.505 174.439 176.300 -0.592 0.000 1.063 88 D CA 0.732 54.533 54.000 -0.332 0.000 0.867 88 D CB 0.728 41.387 40.800 -0.236 0.000 1.168 88 D HN 0.335 nan 8.370 nan 0.000 0.445 89 Y N 1.635 121.791 120.300 -0.240 0.000 2.376 89 Y HA 0.541 5.093 4.550 0.003 0.000 0.340 89 Y C -0.700 175.102 175.900 -0.164 0.000 0.965 89 Y CA -0.761 57.324 58.100 -0.025 0.000 1.078 89 Y CB 1.107 39.644 38.460 0.128 0.000 1.193 89 Y HN 0.273 nan 8.280 nan 0.000 0.452 90 F N 1.966 122.143 119.950 0.379 0.000 2.565 90 F HA 0.611 5.140 4.527 0.003 0.000 0.313 90 F C -0.310 175.539 175.800 0.082 0.000 1.091 90 F CA -1.100 57.045 58.000 0.242 0.000 0.915 90 F CB 1.443 40.545 39.000 0.171 0.000 1.208 90 F HN 0.543 nan 8.300 nan 0.000 0.453 91 c N 1.325 119.877 118.600 -0.081 0.000 2.397 91 c HA 0.849 5.421 4.570 0.003 0.000 0.343 91 c C -0.658 173.331 174.090 -0.169 0.000 1.188 91 c CA -0.625 55.281 56.329 -0.704 0.000 1.992 91 c CB 1.326 43.083 42.510 -1.256 0.000 2.358 91 c HN 0.909 nan 8.230 nan 0.000 0.518 92 Q N 1.398 121.033 119.800 -0.276 0.000 2.359 92 Q HA 0.422 4.764 4.340 0.003 0.000 0.274 92 Q C -1.603 174.195 176.000 -0.338 0.000 1.074 92 Q CA -0.173 55.473 55.803 -0.261 0.000 0.810 92 Q CB 2.154 30.856 28.738 -0.060 0.000 1.342 92 Q HN 0.923 nan 8.270 nan 0.000 0.427 93 Q N 3.232 122.798 119.800 -0.392 0.000 2.316 93 Q HA 0.201 4.543 4.340 0.003 0.000 0.264 93 Q C -1.656 174.134 176.000 -0.350 0.000 0.987 93 Q CA -0.367 55.192 55.803 -0.408 0.000 0.852 93 Q CB 0.976 29.498 28.738 -0.360 0.000 1.287 93 Q HN 0.847 nan 8.270 nan 0.000 0.448 94 Y N 1.538 121.566 120.300 -0.454 0.000 2.666 94 Y HA 0.382 4.934 4.550 0.003 0.000 0.264 94 Y C 0.930 176.544 175.900 -0.477 0.000 1.054 94 Y CA -0.353 57.443 58.100 -0.508 0.000 1.121 94 Y CB 0.276 38.448 38.460 -0.480 0.000 1.190 94 Y HN 0.490 nan 8.280 nan 0.000 0.587 95 S N 1.158 116.555 115.700 -0.505 0.000 2.348 95 S HA 0.056 4.528 4.470 0.003 0.000 0.219 95 S C 0.900 175.288 174.600 -0.353 0.000 1.033 95 S CA 1.100 59.065 58.200 -0.390 0.000 0.974 95 S CB -0.334 62.690 63.200 -0.294 0.000 0.868 95 S HN 0.642 nan 8.310 nan 0.000 0.459 96 S N -1.133 114.350 115.700 -0.362 0.000 2.661 96 S HA 0.661 5.133 4.470 0.003 0.000 0.285 96 S C -1.224 173.116 174.600 -0.433 0.000 1.138 96 S CA -0.900 57.084 58.200 -0.359 0.000 0.855 96 S CB 0.727 63.822 63.200 -0.176 0.000 1.136 96 S HN 0.369 nan 8.310 nan 0.000 0.484 97 Y N 1.736 121.940 120.300 -0.160 0.000 2.307 97 Y HA 0.496 5.048 4.550 0.003 0.000 0.324 97 Y C -1.641 174.224 175.900 -0.058 0.000 1.238 97 Y CA -1.483 56.512 58.100 -0.175 0.000 1.280 97 Y CB 0.782 39.197 38.460 -0.075 0.000 1.248 97 Y HN 0.523 nan 8.280 nan 0.000 0.508 98 P HA 0.190 nan 4.420 nan 0.000 0.281 98 P C -0.967 176.244 177.300 -0.147 0.000 1.249 98 P CA -0.414 62.799 63.100 0.188 0.000 0.810 98 P CB 1.145 33.107 31.700 0.436 0.000 1.008 99 L N 1.938 122.771 121.223 -0.650 0.000 2.525 99 L HA 0.159 4.501 4.340 0.003 0.000 0.278 99 L C 1.238 177.906 176.870 -0.338 0.000 1.218 99 L CA 0.573 54.991 54.840 -0.703 0.000 0.878 99 L CB -0.173 41.138 42.059 -1.246 0.000 1.127 99 L HN 0.592 nan 8.230 nan 0.000 0.492 100 T N -0.911 113.405 114.554 -0.397 0.000 2.887 100 T HA 0.767 5.119 4.350 0.003 0.000 0.292 100 T C -0.690 173.731 174.700 -0.465 0.000 1.087 100 T CA -0.772 61.200 62.100 -0.213 0.000 1.009 100 T CB 1.873 70.710 68.868 -0.052 0.000 1.203 100 T HN 0.191 nan 8.240 nan 0.000 0.518 101 F N -0.800 119.182 119.950 0.053 0.000 2.629 101 F HA 0.736 5.265 4.527 0.003 0.000 0.316 101 F C 0.882 176.732 175.800 0.083 0.000 1.081 101 F CA -0.993 57.039 58.000 0.054 0.000 0.954 101 F CB 1.676 40.703 39.000 0.046 0.000 1.337 101 F HN 1.017 nan 8.300 nan 0.000 0.474 102 G N -0.219 108.781 108.800 0.335 0.000 2.507 102 G HA2 0.461 4.423 3.960 0.003 0.000 0.271 102 G HA3 0.461 4.423 3.960 0.003 0.000 0.271 102 G C 0.546 175.657 174.900 0.351 0.000 1.189 102 G CA -0.174 45.073 45.100 0.245 0.000 0.859 102 G HN 0.924 nan 8.290 nan 0.000 0.542 103 A N -0.227 122.729 122.820 0.226 0.000 2.121 103 A HA 0.488 4.810 4.320 0.003 0.000 0.218 103 A C 1.544 179.251 177.584 0.206 0.000 1.154 103 A CA 1.678 53.848 52.037 0.221 0.000 0.679 103 A CB -0.831 18.234 19.000 0.108 0.000 0.795 103 A HN 2.553 nan 8.150 nan 0.000 0.458 104 G N -3.288 105.524 108.800 0.020 0.000 2.570 104 G HA2 0.241 4.203 3.960 0.003 0.000 0.686 104 G HA3 0.241 4.203 3.960 0.003 0.000 0.686 104 G C -0.580 174.141 174.900 -0.299 0.000 1.257 104 G CA -0.376 44.429 45.100 -0.490 0.000 0.846 104 G HN 0.706 nan 8.290 nan 0.000 0.627 105 T N 1.050 115.416 114.554 -0.313 0.000 3.050 105 T HA 0.458 4.810 4.350 0.003 0.000 0.310 105 T C -0.027 174.626 174.700 -0.079 0.000 0.978 105 T CA -0.609 61.417 62.100 -0.123 0.000 1.013 105 T CB 1.426 70.324 68.868 0.050 0.000 1.000 105 T HN 0.696 nan 8.240 nan 0.000 0.447 106 K N 3.131 123.465 120.400 -0.109 0.000 2.297 106 K HA 0.446 4.768 4.320 0.003 0.000 0.286 106 K C -0.650 176.051 176.600 0.168 0.000 1.053 106 K CA -0.749 55.564 56.287 0.045 0.000 0.940 106 K CB 0.470 33.054 32.500 0.140 0.000 1.019 106 K HN 0.321 nan 8.250 nan 0.000 0.475 107 L N 6.229 127.565 121.223 0.190 0.000 2.272 107 L HA 0.237 4.579 4.340 0.003 0.000 0.284 107 L C -0.548 176.410 176.870 0.148 0.000 1.045 107 L CA 0.244 55.193 54.840 0.183 0.000 0.842 107 L CB 0.476 42.679 42.059 0.239 0.000 1.224 107 L HN 0.717 nan 8.230 nan 0.000 0.430 108 E N 4.246 124.521 120.200 0.126 0.000 2.334 108 E HA 0.491 4.842 4.350 0.003 0.000 0.256 108 E C -1.025 175.604 176.600 0.049 0.000 0.958 108 E CA -1.087 55.364 56.400 0.085 0.000 0.821 108 E CB 1.546 31.293 29.700 0.078 0.000 1.269 108 E HN 0.408 nan 8.360 nan 0.000 0.413 109 L N -0.166 121.075 121.223 0.029 0.000 2.399 109 L HA 0.443 4.785 4.340 0.003 0.000 0.266 109 L C 0.824 177.693 176.870 -0.001 0.000 1.114 109 L CA 0.573 55.420 54.840 0.013 0.000 0.804 109 L CB 1.196 43.261 42.059 0.011 0.000 1.146 109 L HN 1.015 nan 8.230 nan 0.000 0.451 110 K N 1.240 121.637 120.400 -0.005 0.000 3.019 110 K HA 0.639 4.960 4.320 0.003 0.000 0.192 110 K C 0.463 177.056 176.600 -0.012 0.000 1.680 110 K CA 0.845 57.125 56.287 -0.012 0.000 1.375 110 K CB 0.545 33.036 32.500 -0.016 0.000 1.968 110 K HN 0.746 nan 8.250 nan 0.000 0.624 133 V N 2.448 122.367 119.914 0.008 0.000 2.485 133 V HA 0.375 4.497 4.120 0.003 0.000 0.287 133 V C -0.302 175.798 176.094 0.009 0.000 1.022 133 V CA -0.053 62.252 62.300 0.008 0.000 1.067 133 V CB 0.920 32.747 31.823 0.007 0.000 0.967 133 V HN 0.616 nan 8.190 nan 0.000 0.479 134 Q N 4.285 124.091 119.800 0.009 0.000 2.341 134 Q HA 0.567 4.908 4.340 0.003 0.000 0.268 134 Q C -1.163 174.842 176.000 0.009 0.000 1.013 134 Q CA -0.622 55.187 55.803 0.010 0.000 0.798 134 Q CB 2.248 30.993 28.738 0.011 0.000 1.253 134 Q HN 0.622 nan 8.270 nan 0.000 0.457 135 L N 3.089 124.318 121.223 0.009 0.000 2.404 135 L HA 0.263 4.604 4.340 0.003 0.000 0.272 135 L C -0.186 176.689 176.870 0.008 0.000 0.980 135 L CA 0.255 55.099 54.840 0.008 0.000 0.836 135 L CB 1.415 43.478 42.059 0.007 0.000 1.238 135 L HN 0.786 nan 8.230 nan 0.000 0.408 136 Q N 3.006 122.810 119.800 0.007 0.000 2.453 136 Q HA -0.201 4.141 4.340 0.003 0.000 0.330 136 Q C -1.030 174.975 176.000 0.008 0.000 1.417 136 Q CA 1.107 56.914 55.803 0.007 0.000 0.902 136 Q CB -0.542 28.200 28.738 0.007 0.000 1.154 136 Q HN 0.779 nan 8.270 nan 0.000 0.395 137 E N 1.958 122.162 120.200 0.008 0.000 2.593 137 E HA 0.341 4.693 4.350 0.003 0.000 0.232 137 E C -2.145 174.460 176.600 0.008 0.000 1.026 137 E CA -1.422 54.985 56.400 0.013 0.000 0.772 137 E CB 1.345 31.056 29.700 0.017 0.000 1.310 137 E HN 0.359 nan 8.360 nan 0.000 0.413 138 P HA 0.375 nan 4.420 nan 0.000 0.310 138 P C 0.042 177.338 177.300 -0.006 0.000 1.309 138 P CA -0.411 62.687 63.100 -0.003 0.000 0.769 138 P CB 0.991 32.680 31.700 -0.019 0.000 1.327 139 G N -2.417 106.383 108.800 0.000 0.000 2.461 139 G HA2 0.625 4.587 3.960 0.003 0.000 0.329 139 G HA3 0.625 4.587 3.960 0.003 0.000 0.329 139 G C -0.501 174.402 174.900 0.004 0.000 1.170 139 G CA -0.347 44.755 45.100 0.003 0.000 0.935 139 G HN 0.760 nan 8.290 nan 0.000 0.492 140 G N -0.897 107.908 108.800 0.008 0.000 2.588 140 G HA2 0.634 4.596 3.960 0.003 0.000 0.281 140 G HA3 0.634 4.596 3.960 0.003 0.000 0.281 140 G C -1.306 173.602 174.900 0.014 0.000 1.223 140 G CA -0.270 44.839 45.100 0.015 0.000 0.871 140 G HN 0.902 nan 8.290 nan 0.000 0.492 141 E N -0.926 119.283 120.200 0.016 0.000 2.367 141 E HA 0.663 5.015 4.350 0.003 0.000 0.273 141 E C -1.435 175.172 176.600 0.012 0.000 0.903 141 E CA -0.983 55.423 56.400 0.011 0.000 0.764 141 E CB 2.718 32.421 29.700 0.005 0.000 1.252 141 E HN 0.469 nan 8.360 nan 0.000 0.446 142 L N 3.487 124.715 121.223 0.008 0.000 2.287 142 L HA 0.530 4.872 4.340 0.003 0.000 0.287 142 L C -0.598 176.275 176.870 0.004 0.000 1.022 142 L CA -0.586 54.260 54.840 0.009 0.000 0.814 142 L CB 1.027 43.091 42.059 0.008 0.000 1.217 142 L HN 0.732 nan 8.230 nan 0.000 0.420 143 V N 3.763 123.680 119.914 0.005 0.000 3.158 143 V HA 0.694 4.816 4.120 0.003 0.000 0.315 143 V C -0.349 175.745 176.094 0.000 0.000 1.148 143 V CA -1.192 61.107 62.300 -0.002 0.000 1.042 143 V CB 1.906 33.723 31.823 -0.009 0.000 1.101 143 V HN 0.941 nan 8.190 nan 0.000 0.448 144 R N 1.204 121.701 120.500 -0.004 0.000 2.474 144 R HA 0.544 4.886 4.340 0.003 0.000 0.295 144 R C -2.728 173.570 176.300 -0.003 0.000 0.980 144 R CA -1.966 54.132 56.100 -0.003 0.000 0.934 144 R CB 1.740 32.037 30.300 -0.005 0.000 1.101 144 R HN 0.604 nan 8.270 nan 0.000 0.469 145 P HA -0.026 nan 4.420 nan 0.000 0.261 145 P C 0.198 177.495 177.300 -0.005 0.000 1.173 145 P CA 1.540 64.641 63.100 0.001 0.000 0.760 145 P CB 0.618 32.319 31.700 0.003 0.000 0.783 146 G N 1.578 110.373 108.800 -0.008 0.000 2.241 146 G HA2 -0.208 3.754 3.960 0.003 0.000 0.244 146 G HA3 -0.208 3.754 3.960 0.003 0.000 0.244 146 G C 0.567 175.455 174.900 -0.020 0.000 0.998 146 G CA 0.084 45.176 45.100 -0.014 0.000 0.621 146 G HN 0.844 nan 8.290 nan 0.000 0.519 147 A N -0.296 122.512 122.820 -0.020 0.000 2.292 147 A HA 0.796 5.118 4.320 0.003 0.000 0.265 147 A C 0.767 178.328 177.584 -0.037 0.000 1.133 147 A CA 1.210 53.231 52.037 -0.027 0.000 0.807 147 A CB 0.777 19.763 19.000 -0.023 0.000 1.102 147 A HN 1.864 nan 8.150 nan 0.000 0.502 148 S N -1.709 113.963 115.700 -0.047 0.000 2.540 148 S HA 0.582 5.053 4.470 0.003 0.000 0.275 148 S C -1.234 173.322 174.600 -0.075 0.000 1.123 148 S CA -0.189 57.971 58.200 -0.066 0.000 0.907 148 S CB 1.352 64.511 63.200 -0.067 0.000 1.081 148 S HN 1.848 nan 8.310 nan 0.000 0.476 149 V N 3.564 123.418 119.914 -0.101 0.000 3.040 149 V HA 0.822 4.944 4.120 0.003 0.000 0.312 149 V C -1.391 174.623 176.094 -0.134 0.000 1.115 149 V CA -0.798 61.440 62.300 -0.103 0.000 0.998 149 V CB 2.186 33.951 31.823 -0.097 0.000 1.042 149 V HN 1.006 nan 8.190 nan 0.000 0.433 150 K N 5.082 125.418 120.400 -0.107 0.000 2.604 150 K HA 0.601 4.923 4.320 0.003 0.000 0.247 150 K C -1.525 175.052 176.600 -0.038 0.000 0.956 150 K CA -0.575 55.648 56.287 -0.106 0.000 0.896 150 K CB 1.165 33.604 32.500 -0.102 0.000 1.131 150 K HN 0.723 nan 8.250 nan 0.000 0.440 151 L N 3.007 124.181 121.223 -0.082 0.000 2.334 151 L HA 0.433 4.775 4.340 0.003 0.000 0.277 151 L C 0.331 177.293 176.870 0.152 0.000 1.075 151 L CA -0.820 54.029 54.840 0.014 0.000 0.804 151 L CB 1.498 43.538 42.059 -0.032 0.000 1.174 151 L HN 0.679 nan 8.230 nan 0.000 0.438 152 S N 0.667 116.473 115.700 0.176 0.000 2.608 152 S HA 0.584 5.056 4.470 0.003 0.000 0.291 152 S C -0.532 174.131 174.600 0.105 0.000 1.146 152 S CA -0.810 57.430 58.200 0.066 0.000 1.043 152 S CB 1.889 65.109 63.200 0.033 0.000 1.037 152 S HN 0.764 nan 8.310 nan 0.000 0.520 153 c N 2.987 121.578 118.600 -0.016 0.000 2.919 153 c HA 0.663 5.235 4.570 0.003 0.000 0.337 153 c C -0.715 173.299 174.090 -0.127 0.000 1.039 153 c CA -0.615 55.708 56.329 -0.011 0.000 1.373 153 c CB -0.410 42.100 42.510 0.000 0.000 1.843 153 c HN 1.078 nan 8.230 nan 0.000 0.493 154 K N 4.205 124.522 120.400 -0.138 0.000 2.234 154 K HA 0.779 5.101 4.320 0.003 0.000 0.282 154 K C -0.038 176.466 176.600 -0.160 0.000 1.039 154 K CA 0.177 56.343 56.287 -0.202 0.000 0.928 154 K CB 1.256 33.658 32.500 -0.162 0.000 1.039 154 K HN 0.861 nan 8.250 nan 0.000 0.470 155 A N 2.639 125.309 122.820 -0.250 0.000 2.294 155 A HA 0.737 5.059 4.320 0.003 0.000 0.330 155 A C -0.781 176.676 177.584 -0.212 0.000 1.133 155 A CA -0.544 51.404 52.037 -0.149 0.000 0.836 155 A CB 1.309 20.258 19.000 -0.085 0.000 1.190 155 A HN 0.697 nan 8.150 nan 0.000 0.492 156 S N -1.129 114.498 115.700 -0.122 0.000 2.547 156 S HA 0.567 5.039 4.470 0.003 0.000 0.270 156 S C 0.280 174.855 174.600 -0.041 0.000 1.150 156 S CA 0.711 58.836 58.200 -0.125 0.000 0.850 156 S CB 1.157 64.306 63.200 -0.085 0.000 1.118 156 S HN 2.666 nan 8.310 nan 0.000 0.461 157 G N 1.592 110.358 108.800 -0.056 0.000 2.143 157 G HA2 -0.173 3.788 3.960 0.003 0.000 0.249 157 G HA3 -0.173 3.788 3.960 0.003 0.000 0.249 157 G C -0.337 174.627 174.900 0.107 0.000 0.981 157 G CA 1.242 46.350 45.100 0.014 0.000 0.665 157 G HN 1.944 nan 8.290 nan 0.000 0.528 158 Y N -3.187 117.058 120.300 -0.092 0.000 2.741 158 Y HA 0.615 5.166 4.550 0.003 0.000 0.339 158 Y C -0.027 175.865 175.900 -0.013 0.000 1.226 158 Y CA -0.942 57.109 58.100 -0.082 0.000 1.072 158 Y CB 0.117 38.449 38.460 -0.213 0.000 1.331 158 Y HN 0.287 nan 8.280 nan 0.000 0.453 159 T N 3.217 117.819 114.554 0.080 0.000 2.771 159 T HA 0.038 4.389 4.350 0.003 0.000 0.277 159 T C 0.589 175.267 174.700 -0.036 0.000 0.919 159 T CA 0.009 62.130 62.100 0.035 0.000 1.163 159 T CB -0.381 68.584 68.868 0.161 0.000 0.876 159 T HN 0.624 nan 8.240 nan 0.000 0.545 160 F N 3.774 123.458 119.950 -0.443 0.000 2.192 160 F HA -0.206 4.322 4.527 0.003 0.000 0.301 160 F C 2.429 178.137 175.800 -0.154 0.000 1.079 160 F CA 1.932 59.677 58.000 -0.425 0.000 1.303 160 F CB -0.587 38.186 39.000 -0.378 0.000 1.024 160 F HN 0.618 nan 8.300 nan 0.000 0.494 161 T N -3.282 111.143 114.554 -0.214 0.000 3.055 161 T HA -0.039 4.313 4.350 0.003 0.000 0.265 161 T C 1.778 176.210 174.700 -0.446 0.000 1.111 161 T CA 0.916 62.782 62.100 -0.389 0.000 1.118 161 T CB -0.683 68.065 68.868 -0.199 0.000 0.909 161 T HN 0.257 nan 8.240 nan 0.000 0.501 162 S N -0.073 115.573 115.700 -0.090 0.000 2.593 162 S HA 0.252 4.724 4.470 0.003 0.000 0.217 162 S C -0.554 174.032 174.600 -0.024 0.000 0.966 162 S CA -0.445 57.753 58.200 -0.003 0.000 0.914 162 S CB -0.397 62.887 63.200 0.140 0.000 0.776 162 S HN 0.599 nan 8.310 nan 0.000 0.523 163 Y N -0.471 119.772 120.300 -0.095 0.000 2.406 163 Y HA 0.482 5.034 4.550 0.003 0.000 0.340 163 Y C -0.379 175.515 175.900 -0.010 0.000 0.975 163 Y CA -2.246 55.901 58.100 0.079 0.000 1.056 163 Y CB 0.498 39.051 38.460 0.155 0.000 1.210 163 Y HN 0.111 nan 8.280 nan 0.000 0.448 164 W N 3.682 125.152 121.300 0.283 0.000 2.148 164 W HA 0.379 5.041 4.660 0.003 0.000 0.347 164 W C -0.304 176.293 176.519 0.129 0.000 1.288 164 W CA 0.309 57.798 57.345 0.240 0.000 1.252 164 W CB 0.301 29.921 29.460 0.266 0.000 1.156 164 W HN 0.259 nan 8.180 nan 0.000 0.580 165 I N 3.499 124.256 120.570 0.311 0.000 2.466 165 I HA 0.185 4.356 4.170 0.003 0.000 0.289 165 I C -0.346 175.842 176.117 0.118 0.000 1.026 165 I CA -0.770 60.601 61.300 0.118 0.000 1.078 165 I CB 0.924 38.932 38.000 0.014 0.000 1.249 165 I HN 0.379 nan 8.210 nan 0.000 0.429 166 N N 4.891 123.572 118.700 -0.032 0.000 2.430 166 N HA 0.416 5.158 4.740 0.003 0.000 0.298 166 N C -1.669 173.634 175.510 -0.344 0.000 1.130 166 N CA -0.460 52.584 53.050 -0.012 0.000 0.894 166 N CB 1.973 40.553 38.487 0.155 0.000 1.209 166 N HN 0.373 nan 8.380 nan 0.000 0.503 167 W N 0.731 121.938 121.300 -0.156 0.000 2.538 167 W HA 0.466 5.128 4.660 0.003 0.000 0.322 167 W C -0.725 175.711 176.519 -0.138 0.000 1.028 167 W CA -0.568 56.699 57.345 -0.131 0.000 1.228 167 W CB 1.283 30.649 29.460 -0.156 0.000 1.356 167 W HN -0.002 nan 8.180 nan 0.000 0.452 168 V N 3.507 123.525 119.914 0.174 0.000 2.604 168 V HA 0.443 4.565 4.120 0.003 0.000 0.305 168 V C -0.162 176.052 176.094 0.200 0.000 1.043 168 V CA -1.538 60.875 62.300 0.189 0.000 0.888 168 V CB 1.562 33.505 31.823 0.201 0.000 0.995 168 V HN 0.422 nan 8.190 nan 0.000 0.429 169 K N 3.612 124.037 120.400 0.041 0.000 2.110 169 K HA 0.617 4.939 4.320 0.003 0.000 0.263 169 K C -0.687 175.836 176.600 -0.128 0.000 0.975 169 K CA -0.546 55.617 56.287 -0.208 0.000 0.895 169 K CB 1.518 33.895 32.500 -0.206 0.000 1.060 169 K HN 0.766 nan 8.250 nan 0.000 0.448 170 Q N 3.859 123.524 119.800 -0.224 0.000 2.444 170 Q HA 0.222 4.563 4.340 0.003 0.000 0.251 170 Q C -1.355 174.566 176.000 -0.133 0.000 0.939 170 Q CA -0.585 55.152 55.803 -0.109 0.000 0.740 170 Q CB 1.183 29.939 28.738 0.029 0.000 1.308 170 Q HN 0.605 nan 8.270 nan 0.000 0.461 171 R N 3.483 123.937 120.500 -0.078 0.000 2.390 171 R HA 0.333 4.675 4.340 0.003 0.000 0.291 171 R C -2.120 174.173 176.300 -0.012 0.000 1.070 171 R CA -1.487 54.584 56.100 -0.047 0.000 1.014 171 R CB 0.507 30.805 30.300 -0.003 0.000 1.007 171 R HN 0.438 nan 8.270 nan 0.000 0.466 172 P HA -0.114 nan 4.420 nan 0.000 0.265 172 P C 0.553 177.877 177.300 0.040 0.000 1.187 172 P CA 0.775 63.887 63.100 0.019 0.000 0.766 172 P CB 0.797 32.506 31.700 0.016 0.000 0.820 173 G N 1.753 110.587 108.800 0.058 0.000 2.347 173 G HA2 -0.243 3.719 3.960 0.003 0.000 0.247 173 G HA3 -0.243 3.719 3.960 0.003 0.000 0.247 173 G C 0.270 175.213 174.900 0.071 0.000 1.037 173 G CA 0.160 45.302 45.100 0.070 0.000 0.622 173 G HN 0.645 nan 8.290 nan 0.000 0.521 174 Q N 0.004 119.845 119.800 0.069 0.000 2.427 174 Q HA 0.583 4.925 4.340 0.003 0.000 0.232 174 Q C 1.076 177.140 176.000 0.107 0.000 1.018 174 Q CA -0.490 55.362 55.803 0.081 0.000 0.965 174 Q CB 1.067 29.846 28.738 0.068 0.000 1.232 174 Q HN 0.401 nan 8.270 nan 0.000 0.510 175 G N -0.115 108.756 108.800 0.120 0.000 2.494 175 G HA2 0.461 4.423 3.960 0.003 0.000 0.270 175 G HA3 0.461 4.423 3.960 0.003 0.000 0.270 175 G C -0.688 174.153 174.900 -0.098 0.000 1.423 175 G CA -0.639 44.525 45.100 0.107 0.000 1.055 175 G HN 0.327 nan 8.290 nan 0.000 0.536 176 L N -0.248 120.779 121.223 -0.326 0.000 2.322 176 L HA 0.450 4.792 4.340 0.003 0.000 0.279 176 L C 0.032 176.839 176.870 -0.107 0.000 1.036 176 L CA -0.307 54.264 54.840 -0.448 0.000 0.807 176 L CB 1.729 43.084 42.059 -1.174 0.000 1.226 176 L HN 0.456 nan 8.230 nan 0.000 0.433 177 E N 1.469 121.717 120.200 0.080 0.000 2.199 177 E HA 0.148 4.500 4.350 0.003 0.000 0.265 177 E C -1.639 175.224 176.600 0.437 0.000 0.882 177 E CA -0.710 55.901 56.400 0.351 0.000 0.759 177 E CB 2.040 31.977 29.700 0.396 0.000 1.148 177 E HN 0.413 nan 8.360 nan 0.000 0.412 178 W N 5.378 126.922 121.300 0.408 0.000 2.345 178 W HA 0.238 4.900 4.660 0.002 0.000 0.308 178 W C 0.003 176.675 176.519 0.255 0.000 1.273 178 W CA -0.089 57.458 57.345 0.337 0.000 1.243 178 W CB 0.363 30.029 29.460 0.343 0.000 1.260 178 W HN 0.645 nan 8.180 nan 0.000 0.509 179 I N 4.764 125.123 120.570 -0.353 0.000 2.429 179 I HA 0.287 4.459 4.170 0.003 0.000 0.247 179 I C 1.493 177.173 176.117 -0.728 0.000 1.099 179 I CA 1.097 62.084 61.300 -0.522 0.000 1.422 179 I CB -0.502 37.146 38.000 -0.586 0.000 1.112 179 I HN 0.575 nan 8.210 nan 0.000 0.430 180 G N 0.451 108.409 108.800 -1.403 0.000 2.315 180 G HA2 0.217 4.179 3.960 0.003 0.000 0.294 180 G HA3 0.217 4.179 3.960 0.003 0.000 0.294 180 G C -1.941 172.497 174.900 -0.771 0.000 1.300 180 G CA -0.553 43.635 45.100 -1.521 0.000 0.843 180 G HN 0.375 nan 8.290 nan 0.000 0.527 181 N N -1.691 116.882 118.700 -0.211 0.000 2.902 181 N HA 0.798 5.540 4.740 0.003 0.000 0.268 181 N C -1.332 174.355 175.510 0.295 0.000 1.450 181 N CA -1.132 52.066 53.050 0.247 0.000 0.819 181 N CB 2.951 41.791 38.487 0.588 0.000 1.540 181 N HN 0.885 nan 8.380 nan 0.000 0.545 182 I N -0.114 120.729 120.570 0.456 0.000 2.743 182 I HA 0.295 4.467 4.170 0.003 0.000 0.292 182 I C -1.942 174.208 176.117 0.054 0.000 1.343 182 I CA -0.750 60.711 61.300 0.268 0.000 1.038 182 I CB 2.018 40.084 38.000 0.110 0.000 1.311 182 I HN 0.725 nan 8.210 nan 0.000 0.426 183 Y N 9.599 129.601 120.300 -0.497 0.000 2.477 183 Y HA 0.445 4.996 4.550 0.002 0.000 0.349 183 Y C -2.070 173.560 175.900 -0.450 0.000 0.977 183 Y CA -1.985 55.569 58.100 -0.910 0.000 1.214 183 Y CB 1.019 38.650 38.460 -1.381 0.000 1.124 183 Y HN 0.420 nan 8.280 nan 0.000 0.521 184 P HA -0.294 nan 4.420 nan 0.000 0.217 184 P C 1.915 178.945 177.300 -0.449 0.000 1.162 184 P CA 2.516 65.240 63.100 -0.626 0.000 0.901 184 P CB 0.265 31.329 31.700 -1.060 0.000 0.793 185 S N -0.658 114.661 115.700 -0.634 0.000 2.372 185 S HA -0.213 4.259 4.470 0.003 0.000 0.227 185 S C 1.222 175.772 174.600 -0.084 0.000 1.044 185 S CA 2.094 60.116 58.200 -0.297 0.000 1.050 185 S CB -0.937 62.115 63.200 -0.247 0.000 0.901 185 S HN 0.276 nan 8.310 nan 0.000 0.447 186 D N -1.826 118.571 120.400 -0.005 0.000 2.540 186 D HA 0.309 4.951 4.640 0.003 0.000 0.229 186 D C 0.351 176.691 176.300 0.066 0.000 1.250 186 D CA 0.392 54.430 54.000 0.062 0.000 0.817 186 D CB -0.348 40.526 40.800 0.124 0.000 1.060 186 D HN 0.152 nan 8.370 nan 0.000 0.508 187 S N -0.561 115.146 115.700 0.012 0.000 3.445 187 S HA -0.274 4.198 4.470 0.003 0.000 0.319 187 S C -0.098 174.525 174.600 0.038 0.000 1.209 187 S CA 0.067 58.274 58.200 0.013 0.000 0.934 187 S CB -2.350 60.862 63.200 0.020 0.000 0.999 187 S HN 0.660 nan 8.310 nan 0.000 0.582 188 Y N 2.800 123.101 120.300 0.001 0.000 2.620 188 Y HA 0.373 4.925 4.550 0.002 0.000 0.330 188 Y C 0.792 176.748 175.900 0.095 0.000 1.186 188 Y CA 1.147 59.281 58.100 0.057 0.000 1.467 188 Y CB 0.572 39.082 38.460 0.083 0.000 1.262 188 Y HN 0.311 nan 8.280 nan 0.000 0.550 189 T N 3.849 118.138 114.554 -0.443 0.000 2.893 189 T HA 0.541 4.893 4.350 0.003 0.000 0.293 189 T C -1.109 173.367 174.700 -0.374 0.000 1.027 189 T CA -1.172 60.760 62.100 -0.281 0.000 0.988 189 T CB 1.358 69.990 68.868 -0.392 0.000 1.043 189 T HN 0.626 nan 8.240 nan 0.000 0.461 190 N N 1.690 120.226 118.700 -0.273 0.000 2.314 190 N HA 0.435 5.177 4.740 0.003 0.000 0.294 190 N C -1.723 173.556 175.510 -0.385 0.000 1.029 190 N CA -0.413 52.489 53.050 -0.248 0.000 0.845 190 N CB 1.871 40.206 38.487 -0.255 0.000 1.321 190 N HN 0.609 nan 8.380 nan 0.000 0.481 191 Y N 0.272 120.547 120.300 -0.041 0.000 2.429 191 Y HA 0.260 4.812 4.550 0.003 0.000 0.342 191 Y C 0.687 176.647 175.900 0.100 0.000 1.004 191 Y CA -1.002 57.062 58.100 -0.061 0.000 1.075 191 Y CB 1.218 39.664 38.460 -0.022 0.000 1.214 191 Y HN 0.416 nan 8.280 nan 0.000 0.455 192 N N 2.415 121.303 118.700 0.314 0.000 2.470 192 N HA 0.001 4.743 4.740 0.003 0.000 0.268 192 N C 0.417 176.122 175.510 0.324 0.000 1.136 192 N CA 0.351 53.676 53.050 0.460 0.000 0.961 192 N CB 1.013 39.846 38.487 0.578 0.000 1.067 192 N HN 0.812 nan 8.380 nan 0.000 0.468 193 Q N 2.351 122.293 119.800 0.237 0.000 2.443 193 Q HA -0.178 4.164 4.340 0.003 0.000 0.213 193 Q C 1.319 177.349 176.000 0.052 0.000 0.982 193 Q CA 1.015 56.896 55.803 0.130 0.000 0.894 193 Q CB 0.129 28.928 28.738 0.102 0.000 0.947 193 Q HN 0.656 nan 8.270 nan 0.000 0.480 194 K N 0.247 120.668 120.400 0.036 0.000 2.148 194 K HA -0.108 4.214 4.320 0.003 0.000 0.204 194 K C 0.591 176.976 176.600 -0.359 0.000 1.050 194 K CA 0.961 57.138 56.287 -0.184 0.000 0.942 194 K CB 0.176 32.510 32.500 -0.276 0.000 0.724 194 K HN 0.096 nan 8.250 nan 0.000 0.446 195 F N 1.047 121.018 119.950 0.034 0.000 2.641 195 F HA 0.231 4.760 4.527 0.003 0.000 0.302 195 F C 1.616 177.339 175.800 -0.127 0.000 1.098 195 F CA -0.267 57.721 58.000 -0.019 0.000 1.318 195 F CB 0.344 39.353 39.000 0.015 0.000 1.035 195 F HN -0.042 nan 8.300 nan 0.000 0.551 196 K N 0.773 121.159 120.400 -0.023 0.000 2.089 196 K HA -0.213 4.108 4.320 0.003 0.000 0.210 196 K C 0.488 176.936 176.600 -0.252 0.000 1.048 196 K CA 2.165 58.340 56.287 -0.186 0.000 0.926 196 K CB -0.097 32.349 32.500 -0.091 0.000 0.714 196 K HN 0.207 nan 8.250 nan 0.000 0.448 197 D N -0.480 119.835 120.400 -0.143 0.000 2.395 197 D HA 0.004 4.646 4.640 0.003 0.000 0.213 197 D C 1.178 177.419 176.300 -0.099 0.000 1.110 197 D CA 0.236 54.159 54.000 -0.129 0.000 0.835 197 D CB 0.828 41.575 40.800 -0.089 0.000 0.965 197 D HN 0.157 nan 8.370 nan 0.000 0.505 198 K N 1.106 121.466 120.400 -0.066 0.000 2.273 198 K HA 0.239 4.560 4.320 0.003 0.000 0.206 198 K C 0.551 177.113 176.600 -0.063 0.000 1.072 198 K CA 0.330 56.608 56.287 -0.014 0.000 0.953 198 K CB 0.303 32.874 32.500 0.119 0.000 1.043 198 K HN -0.052 nan 8.250 nan 0.000 0.477 199 A N -0.122 122.655 122.820 -0.071 0.000 2.264 199 A HA 0.640 4.961 4.320 0.003 0.000 0.304 199 A C -0.837 176.643 177.584 -0.174 0.000 1.100 199 A CA -0.219 51.738 52.037 -0.133 0.000 0.839 199 A CB 0.909 19.854 19.000 -0.092 0.000 1.121 199 A HN 0.246 nan 8.150 nan 0.000 0.496 200 T N 1.074 115.570 114.554 -0.098 0.000 3.237 200 T HA 0.466 4.818 4.350 0.003 0.000 0.319 200 T C -1.339 173.365 174.700 0.006 0.000 1.037 200 T CA -0.268 61.831 62.100 -0.002 0.000 1.048 200 T CB 0.641 69.469 68.868 -0.066 0.000 1.081 200 T HN 0.385 nan 8.240 nan 0.000 0.455 201 L N 3.685 124.980 121.223 0.119 0.000 2.325 201 L HA 0.870 5.212 4.340 0.003 0.000 0.278 201 L C 0.738 177.636 176.870 0.047 0.000 1.023 201 L CA -0.195 54.643 54.840 -0.003 0.000 0.811 201 L CB 1.748 43.783 42.059 -0.041 0.000 1.249 201 L HN 0.899 nan 8.230 nan 0.000 0.431 202 T N -0.329 114.279 114.554 0.090 0.000 2.816 202 T HA 0.902 5.254 4.350 0.003 0.000 0.299 202 T C -0.700 174.140 174.700 0.233 0.000 1.230 202 T CA -0.610 61.569 62.100 0.133 0.000 1.007 202 T CB 1.646 70.578 68.868 0.107 0.000 1.289 202 T HN 0.650 nan 8.240 nan 0.000 0.508 203 V N -1.865 118.185 119.914 0.228 0.000 3.159 203 V HA 0.915 5.037 4.120 0.003 0.000 0.308 203 V C -2.000 174.255 176.094 0.268 0.000 1.190 203 V CA -0.949 61.529 62.300 0.297 0.000 1.037 203 V CB 2.036 34.029 31.823 0.283 0.000 1.060 203 V HN 1.135 nan 8.190 nan 0.000 0.437 204 D N 0.551 121.104 120.400 0.255 0.000 2.389 204 D HA 0.425 5.066 4.640 0.003 0.000 0.256 204 D C 0.621 176.980 176.300 0.099 0.000 1.239 204 D CA -0.442 53.657 54.000 0.165 0.000 0.925 204 D CB 1.888 42.806 40.800 0.196 0.000 1.145 204 D HN 0.631 nan 8.370 nan 0.000 0.542 205 K N 1.050 121.534 120.400 0.140 0.000 2.152 205 K HA -0.149 4.173 4.320 0.003 0.000 0.206 205 K C 1.792 178.400 176.600 0.014 0.000 1.048 205 K CA 1.010 57.382 56.287 0.141 0.000 0.933 205 K CB 0.028 32.590 32.500 0.104 0.000 0.721 205 K HN 0.343 nan 8.250 nan 0.000 0.447 206 S N 1.092 116.794 115.700 0.004 0.000 2.372 206 S HA -0.186 4.286 4.470 0.003 0.000 0.227 206 S C 1.749 176.305 174.600 -0.073 0.000 1.044 206 S CA 2.151 60.337 58.200 -0.023 0.000 1.050 206 S CB -0.124 63.073 63.200 -0.004 0.000 0.901 206 S HN 0.431 nan 8.310 nan 0.000 0.447 207 S N -1.172 114.457 115.700 -0.118 0.000 2.629 207 S HA 0.447 4.919 4.470 0.003 0.000 0.236 207 S C 0.352 174.737 174.600 -0.358 0.000 1.010 207 S CA 0.416 58.509 58.200 -0.178 0.000 0.981 207 S CB 0.320 63.453 63.200 -0.112 0.000 0.919 207 S HN 0.460 nan 8.310 nan 0.000 0.514 208 S N 0.911 116.263 115.700 -0.580 0.000 3.783 208 S HA -0.115 4.356 4.470 0.003 0.000 0.360 208 S C -0.209 173.638 174.600 -1.255 0.000 1.006 208 S CA 0.872 58.294 58.200 -1.298 0.000 1.115 208 S CB -2.068 60.636 63.200 -0.827 0.000 0.893 208 S HN 0.767 nan 8.310 nan 0.000 0.475 209 T N 1.474 115.485 114.554 -0.905 0.000 2.879 209 T HA 0.692 5.044 4.350 0.003 0.000 0.290 209 T C 0.089 174.561 174.700 -0.379 0.000 0.993 209 T CA 0.130 61.865 62.100 -0.607 0.000 0.975 209 T CB 1.774 70.313 68.868 -0.547 0.000 0.981 209 T HN 0.602 nan 8.240 nan 0.000 0.439 210 A N 3.233 125.972 122.820 -0.134 0.000 2.295 210 A HA 0.866 5.187 4.320 0.003 0.000 0.318 210 A C -1.358 176.208 177.584 -0.029 0.000 1.134 210 A CA -0.478 51.663 52.037 0.172 0.000 0.827 210 A CB 0.536 19.776 19.000 0.399 0.000 1.136 210 A HN 0.826 nan 8.150 nan 0.000 0.493 211 Y N -0.407 120.044 120.300 0.252 0.000 2.576 211 Y HA 0.679 5.231 4.550 0.003 0.000 0.346 211 Y C -0.098 175.664 175.900 -0.231 0.000 1.018 211 Y CA -0.650 57.481 58.100 0.053 0.000 1.050 211 Y CB 2.491 40.941 38.460 -0.016 0.000 1.280 211 Y HN 0.747 nan 8.280 nan 0.000 0.474 212 M N 2.576 121.960 119.600 -0.360 0.000 2.324 212 M HA 0.384 4.866 4.480 0.003 0.000 0.288 212 M C -2.022 174.020 176.300 -0.429 0.000 1.097 212 M CA -0.443 54.444 55.300 -0.689 0.000 0.928 212 M CB 2.176 33.812 32.600 -1.606 0.000 1.648 212 M HN 0.796 nan 8.290 nan 0.000 0.460 213 Q N 4.919 124.529 119.800 -0.316 0.000 2.333 213 Q HA 0.627 4.969 4.340 0.003 0.000 0.268 213 Q C -2.107 173.749 176.000 -0.241 0.000 1.007 213 Q CA -0.642 55.018 55.803 -0.239 0.000 0.810 213 Q CB 1.670 30.309 28.738 -0.166 0.000 1.264 213 Q HN 0.833 nan 8.270 nan 0.000 0.452 214 L N 2.942 124.019 121.223 -0.244 0.000 2.307 214 L HA 0.565 4.907 4.340 0.003 0.000 0.284 214 L C -0.192 176.598 176.870 -0.134 0.000 1.023 214 L CA -0.576 54.142 54.840 -0.204 0.000 0.810 214 L CB 1.827 43.726 42.059 -0.267 0.000 1.231 214 L HN 0.726 nan 8.230 nan 0.000 0.423 215 S N -0.138 115.504 115.700 -0.096 0.000 2.638 215 S HA 0.525 4.997 4.470 0.003 0.000 0.302 215 S C 0.064 174.635 174.600 -0.048 0.000 1.096 215 S CA -0.633 57.523 58.200 -0.073 0.000 0.953 215 S CB 1.770 64.926 63.200 -0.075 0.000 1.107 215 S HN 0.600 nan 8.310 nan 0.000 0.503 216 S N 0.354 116.030 115.700 -0.041 0.000 3.550 216 S HA -0.132 4.340 4.470 0.003 0.000 0.372 216 S C 0.323 174.913 174.600 -0.015 0.000 0.966 216 S CA 0.287 58.471 58.200 -0.027 0.000 1.229 216 S CB -2.118 61.066 63.200 -0.027 0.000 0.917 216 S HN 0.661 nan 8.310 nan 0.000 0.496 217 L N 1.144 122.358 121.223 -0.015 0.000 2.499 217 L HA 0.332 4.674 4.340 0.003 0.000 0.281 217 L C 1.225 178.102 176.870 0.012 0.000 1.234 217 L CA 0.626 55.467 54.840 0.002 0.000 0.839 217 L CB 0.238 42.295 42.059 -0.003 0.000 1.104 217 L HN 0.651 nan 8.230 nan 0.000 0.500 218 T N -3.200 111.371 114.554 0.029 0.000 2.812 218 T HA 0.219 4.571 4.350 0.003 0.000 0.294 218 T C 0.857 175.581 174.700 0.039 0.000 1.159 218 T CA -0.167 61.949 62.100 0.027 0.000 1.008 218 T CB 1.463 70.345 68.868 0.023 0.000 1.289 218 T HN 0.602 nan 8.240 nan 0.000 0.514 219 S N 0.350 116.069 115.700 0.033 0.000 2.407 219 S HA -0.238 4.234 4.470 0.003 0.000 0.235 219 S C 1.386 176.015 174.600 0.049 0.000 1.036 219 S CA 1.788 60.009 58.200 0.036 0.000 1.013 219 S CB -0.989 62.227 63.200 0.028 0.000 0.820 219 S HN 0.843 nan 8.310 nan 0.000 0.476 220 E N 1.296 121.528 120.200 0.053 0.000 2.268 220 E HA -0.065 4.287 4.350 0.003 0.000 0.195 220 E C 0.957 177.620 176.600 0.104 0.000 0.995 220 E CA 0.928 57.368 56.400 0.067 0.000 0.836 220 E CB -0.218 29.517 29.700 0.058 0.000 0.763 220 E HN 0.575 nan 8.360 nan 0.000 0.491 221 D N 0.876 121.348 120.400 0.121 0.000 2.363 221 D HA 0.009 4.651 4.640 0.003 0.000 0.226 221 D C -0.131 176.295 176.300 0.210 0.000 1.020 221 D CA 0.376 54.493 54.000 0.195 0.000 0.892 221 D CB 0.162 41.055 40.800 0.156 0.000 0.900 221 D HN -0.046 nan 8.370 nan 0.000 0.531 222 S N 0.510 116.283 115.700 0.121 0.000 2.505 222 S HA 0.583 5.055 4.470 0.003 0.000 0.276 222 S C 0.326 174.946 174.600 0.034 0.000 1.274 222 S CA -0.478 57.777 58.200 0.093 0.000 1.053 222 S CB 1.684 64.917 63.200 0.053 0.000 0.919 222 S HN 0.350 nan 8.310 nan 0.000 0.490 223 A N 2.646 125.458 122.820 -0.012 0.000 2.361 223 A HA 0.544 4.866 4.320 0.003 0.000 0.297 223 A C -1.563 175.847 177.584 -0.289 0.000 1.036 223 A CA -0.758 51.161 52.037 -0.195 0.000 0.589 223 A CB 0.316 19.109 19.000 -0.345 0.000 1.418 223 A HN 0.546 nan 8.150 nan 0.000 0.539 224 V N 1.045 120.727 119.914 -0.387 0.000 2.383 224 V HA 0.453 4.575 4.120 0.003 0.000 0.275 224 V C -1.193 174.508 176.094 -0.654 0.000 1.036 224 V CA 0.015 62.050 62.300 -0.443 0.000 0.889 224 V CB 0.482 32.014 31.823 -0.485 0.000 0.985 224 V HN 0.622 nan 8.190 nan 0.000 0.459 225 Y N 4.900 125.036 120.300 -0.274 0.000 2.353 225 Y HA 0.583 5.135 4.550 0.003 0.000 0.340 225 Y C -0.151 175.678 175.900 -0.119 0.000 0.972 225 Y CA -0.453 57.589 58.100 -0.096 0.000 1.157 225 Y CB 1.040 39.537 38.460 0.063 0.000 1.157 225 Y HN 0.500 nan 8.280 nan 0.000 0.495 226 F N 2.543 122.613 119.950 0.200 0.000 2.422 226 F HA 0.552 5.081 4.527 0.003 0.000 0.333 226 F C 0.234 175.878 175.800 -0.259 0.000 1.095 226 F CA -1.218 56.813 58.000 0.052 0.000 1.038 226 F CB 0.982 40.075 39.000 0.155 0.000 1.156 226 F HN 0.471 nan 8.300 nan 0.000 0.483 227 c N 1.264 119.640 118.600 -0.373 0.000 2.391 227 c HA 1.004 5.576 4.570 0.003 0.000 0.339 227 c C -0.219 173.543 174.090 -0.546 0.000 1.205 227 c CA -0.729 54.997 56.329 -1.005 0.000 1.937 227 c CB 0.253 41.909 42.510 -1.423 0.000 2.341 227 c HN 1.090 nan 8.230 nan 0.000 0.516 228 A N 2.925 125.386 122.820 -0.597 0.000 2.587 228 A HA 0.948 5.270 4.320 0.003 0.000 0.293 228 A C -0.892 176.486 177.584 -0.344 0.000 1.087 228 A CA -0.588 51.095 52.037 -0.589 0.000 0.692 228 A CB 1.661 19.870 19.000 -1.319 0.000 1.291 228 A HN 1.110 nan 8.150 nan 0.000 0.407 229 R N 1.352 121.716 120.500 -0.226 0.000 2.795 229 R HA 0.240 4.582 4.340 0.003 0.000 0.275 229 R C -1.079 175.243 176.300 0.036 0.000 0.981 229 R CA -0.743 55.348 56.100 -0.016 0.000 0.917 229 R CB 1.165 31.432 30.300 -0.056 0.000 1.202 229 R HN 0.961 nan 8.270 nan 0.000 0.469 230 W N 4.622 125.941 121.300 0.032 0.000 2.703 230 W HA -0.006 4.656 4.660 0.004 0.000 0.356 230 W C 0.437 176.975 176.519 0.031 0.000 1.361 230 W CA 2.192 59.548 57.345 0.019 0.000 1.322 230 W CB -0.087 29.409 29.460 0.060 0.000 1.402 230 W HN 0.977 nan 8.180 nan 0.000 0.579 231 G N 4.575 112.942 108.800 -0.721 0.000 2.143 231 G HA2 -0.340 3.622 3.960 0.003 0.000 0.249 231 G HA3 -0.340 3.622 3.960 0.003 0.000 0.249 231 G C -0.930 173.598 174.900 -0.620 0.000 0.981 231 G CA 0.198 44.891 45.100 -0.677 0.000 0.665 231 G HN 0.659 nan 8.290 nan 0.000 0.528 232 Y N -1.757 118.466 120.300 -0.129 0.000 2.287 232 Y HA 0.511 5.063 4.550 0.003 0.000 0.321 232 Y C -0.420 175.454 175.900 -0.044 0.000 1.173 232 Y CA -1.464 56.597 58.100 -0.064 0.000 1.124 232 Y CB 0.598 38.969 38.460 -0.149 0.000 1.201 232 Y HN 0.178 nan 8.280 nan 0.000 0.421 233 W N 1.890 123.142 121.300 -0.081 0.000 2.448 233 W HA 0.694 5.356 4.660 0.004 0.000 0.339 233 W C 0.819 177.305 176.519 -0.056 0.000 1.124 233 W CA -0.529 56.726 57.345 -0.150 0.000 1.262 233 W CB 1.215 30.464 29.460 -0.352 0.000 1.251 233 W HN 0.656 nan 8.180 nan 0.000 0.597 234 G N 0.398 109.307 108.800 0.182 0.000 2.588 234 G HA2 0.114 4.076 3.960 0.003 0.000 0.278 234 G HA3 0.114 4.076 3.960 0.003 0.000 0.278 234 G C 0.167 175.252 174.900 0.309 0.000 1.307 234 G CA -0.407 44.795 45.100 0.169 0.000 1.016 234 G HN 0.607 nan 8.290 nan 0.000 0.503 235 Q N -0.643 119.292 119.800 0.226 0.000 2.424 235 Q HA 0.285 4.627 4.340 0.003 0.000 0.204 235 Q C 1.224 177.366 176.000 0.237 0.000 0.933 235 Q CA 0.470 56.418 55.803 0.242 0.000 0.929 235 Q CB 0.310 29.121 28.738 0.120 0.000 1.037 235 Q HN 1.010 nan 8.270 nan 0.000 0.511 236 G N 0.461 109.354 108.800 0.155 0.000 2.781 236 G HA2 -0.181 3.781 3.960 0.003 0.000 0.683 236 G HA3 -0.181 3.781 3.960 0.003 0.000 0.683 236 G C -0.597 174.236 174.900 -0.113 0.000 1.390 236 G CA -0.512 44.454 45.100 -0.222 0.000 0.850 236 G HN 0.066 nan 8.290 nan 0.000 0.557 237 T N 0.486 114.979 114.554 -0.102 0.000 2.916 237 T HA 0.540 4.892 4.350 0.003 0.000 0.298 237 T C -0.443 174.256 174.700 -0.002 0.000 1.031 237 T CA -0.396 61.701 62.100 -0.005 0.000 0.993 237 T CB 1.738 70.652 68.868 0.076 0.000 1.045 237 T HN 1.208 nan 8.240 nan 0.000 0.454 238 L N 4.641 125.860 121.223 -0.007 0.000 2.276 238 L HA 0.734 5.076 4.340 0.003 0.000 0.286 238 L C -0.984 175.922 176.870 0.059 0.000 1.061 238 L CA -0.178 54.665 54.840 0.004 0.000 0.807 238 L CB 0.799 42.846 42.059 -0.021 0.000 1.177 238 L HN 0.441 nan 8.230 nan 0.000 0.429 239 V N 4.131 124.113 119.914 0.115 0.000 2.495 239 V HA 0.600 4.722 4.120 0.003 0.000 0.298 239 V C -0.115 176.031 176.094 0.087 0.000 1.031 239 V CA -0.456 61.913 62.300 0.114 0.000 0.871 239 V CB 1.791 33.721 31.823 0.177 0.000 0.988 239 V HN 0.868 nan 8.190 nan 0.000 0.432 240 T N 3.925 118.510 114.554 0.052 0.000 2.848 240 T HA 0.565 4.917 4.350 0.003 0.000 0.285 240 T C -0.567 174.153 174.700 0.033 0.000 0.995 240 T CA -0.436 61.688 62.100 0.040 0.000 0.970 240 T CB 1.816 70.699 68.868 0.025 0.000 0.976 240 T HN 0.316 nan 8.240 nan 0.000 0.441 241 V N 3.344 123.279 119.914 0.036 0.000 2.370 241 V HA 0.682 4.804 4.120 0.003 0.000 0.283 241 V C -0.360 175.746 176.094 0.021 0.000 1.023 241 V CA -0.421 61.895 62.300 0.027 0.000 0.857 241 V CB 1.430 33.273 31.823 0.034 0.000 0.985 241 V HN 1.034 nan 8.190 nan 0.000 0.443 242 S N 3.473 119.182 115.700 0.014 0.000 2.652 242 S HA 0.887 5.359 4.470 0.003 0.000 0.273 242 S C -0.411 174.193 174.600 0.008 0.000 1.172 242 S CA -0.043 58.164 58.200 0.012 0.000 1.009 242 S CB 1.764 64.971 63.200 0.011 0.000 1.094 242 S HN 1.301 nan 8.310 nan 0.000 0.471 243 A N 0.000 122.824 122.820 0.007 0.000 2.254 243 A HA 0.000 4.322 4.320 0.003 0.000 0.244 243 A CA 0.000 nan 52.037 nan 0.000 0.836 243 A CB 0.000 19.002 19.000 0.003 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486