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 1lul_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADIQSFSFKN FXXSSFILQG DATVSSSKLR LTKVKGNGLP TLSSLGRAFY DATA SEQUENCE SSPIQIYDKS TGAVASWATS FTANIFAPNK SSSADGIAFA LVPVGSEPKS DATA SEQUENCE NXXFLGVFDS DVYDNSAQTV AVEFDTFSNT XWDPTSRHIG IDVNSIKSIR DATA SEQUENCE TASWGLANGQ NAEILITYNA ATSLLVASLV HPSRRTSYIV SERVDITNEL DATA SEQUENCE PEYVSIGFSA TTGLSXXYTE THDVLSWSFA SKLPDDSTTE PLDIASYLVR DATA SEQUENCE NVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.036 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.016 19.000 0.026 0.000 0.831 2 D N 1.603 122.029 120.400 0.043 0.000 2.232 2 D HA 0.652 5.292 4.640 0.001 0.000 0.242 2 D C -0.458 175.877 176.300 0.059 0.000 1.093 2 D CA 0.318 54.348 54.000 0.050 0.000 0.845 2 D CB 1.555 42.386 40.800 0.052 0.000 1.124 2 D HN 0.349 nan 8.370 nan 0.000 0.467 3 I N 1.549 122.156 120.570 0.061 0.000 2.569 3 I HA 0.252 4.422 4.170 0.001 0.000 0.296 3 I C -0.288 175.882 176.117 0.088 0.000 1.028 3 I CA -0.481 60.859 61.300 0.067 0.000 1.082 3 I CB 1.827 39.856 38.000 0.047 0.000 1.264 3 I HN 0.072 nan 8.210 nan 0.000 0.429 4 Q N 3.817 123.686 119.800 0.115 0.000 2.271 4 Q HA 0.730 5.070 4.340 0.001 0.000 0.268 4 Q C -1.315 174.775 176.000 0.150 0.000 1.021 4 Q CA -0.711 55.189 55.803 0.161 0.000 0.802 4 Q CB 2.548 31.421 28.738 0.225 0.000 1.282 4 Q HN 0.762 nan 8.270 nan 0.000 0.431 5 S N 1.472 117.237 115.700 0.109 0.000 2.596 5 S HA 0.902 5.373 4.470 0.001 0.000 0.270 5 S C -1.285 173.322 174.600 0.011 0.000 1.155 5 S CA -0.650 57.545 58.200 -0.008 0.000 0.827 5 S CB 1.679 64.859 63.200 -0.034 0.000 1.130 5 S HN 0.572 nan 8.310 nan 0.000 0.467 6 F N -1.645 118.231 119.950 -0.123 0.000 2.741 6 F HA 0.876 5.403 4.527 0.001 0.000 0.311 6 F C -1.040 174.505 175.800 -0.425 0.000 1.149 6 F CA -0.663 57.120 58.000 -0.360 0.000 0.930 6 F CB 1.180 39.845 39.000 -0.557 0.000 1.312 6 F HN 0.890 nan 8.300 nan 0.000 0.450 7 S N 1.290 116.848 115.700 -0.236 0.000 2.603 7 S HA 0.789 5.260 4.470 0.001 0.000 0.274 7 S C -2.200 172.110 174.600 -0.483 0.000 1.168 7 S CA -0.371 57.705 58.200 -0.207 0.000 0.963 7 S CB 0.458 63.569 63.200 -0.148 0.000 1.078 7 S HN 0.592 nan 8.310 nan 0.000 0.477 8 F N 2.902 122.889 119.950 0.062 0.000 2.507 8 F HA 0.691 5.218 4.527 0.001 0.000 0.325 8 F C 1.020 176.735 175.800 -0.143 0.000 1.116 8 F CA -0.530 57.403 58.000 -0.112 0.000 0.930 8 F CB 2.028 40.853 39.000 -0.290 0.000 1.146 8 F HN 0.703 nan 8.300 nan 0.000 0.447 9 K N 0.561 120.994 120.400 0.055 0.000 2.399 9 K HA 0.399 4.720 4.320 0.001 0.000 0.196 9 K C 0.264 176.885 176.600 0.035 0.000 1.117 9 K CA 0.849 57.169 56.287 0.055 0.000 0.965 9 K CB -0.676 31.860 32.500 0.060 0.000 0.983 9 K HN 0.756 nan 8.250 nan 0.000 0.531 10 N N 0.908 119.608 118.700 0.001 0.000 2.576 10 N HA 0.620 5.361 4.740 0.001 0.000 0.269 10 N C -0.425 175.079 175.510 -0.010 0.000 1.058 10 N CA -0.773 52.306 53.050 0.050 0.000 0.860 10 N CB 0.159 38.696 38.487 0.082 0.000 1.249 10 N HN 0.167 nan 8.380 nan 0.000 0.525 15 S N 1.289 116.902 115.700 -0.145 0.000 2.631 15 S HA 0.501 4.972 4.470 0.001 0.000 0.217 15 S C -0.359 173.773 174.600 -0.780 0.000 0.958 15 S CA 0.068 57.971 58.200 -0.493 0.000 0.920 15 S CB -0.337 62.503 63.200 -0.600 0.000 0.776 15 S HN 0.516 nan 8.310 nan 0.000 0.517 16 F N 0.373 120.345 119.950 0.038 0.000 2.563 16 F HA 0.572 5.100 4.527 0.001 0.000 0.316 16 F C -0.138 175.708 175.800 0.077 0.000 1.076 16 F CA -1.330 56.732 58.000 0.103 0.000 0.921 16 F CB 0.960 40.024 39.000 0.107 0.000 1.209 16 F HN -0.187 nan 8.300 nan 0.000 0.462 17 I N 3.872 124.617 120.570 0.291 0.000 2.339 17 I HA 0.356 4.527 4.170 0.001 0.000 0.290 17 I C -0.823 175.429 176.117 0.225 0.000 0.994 17 I CA -0.445 60.977 61.300 0.203 0.000 1.191 17 I CB 1.117 39.220 38.000 0.171 0.000 1.343 17 I HN 0.342 nan 8.210 nan 0.000 0.458 18 L N 6.760 128.068 121.223 0.141 0.000 2.322 18 L HA 0.547 4.888 4.340 0.001 0.000 0.279 18 L C -0.441 176.473 176.870 0.073 0.000 1.036 18 L CA -0.675 54.216 54.840 0.086 0.000 0.807 18 L CB 1.437 43.519 42.059 0.038 0.000 1.226 18 L HN 0.564 nan 8.230 nan 0.000 0.433 19 Q N 1.251 121.085 119.800 0.057 0.000 2.372 19 Q HA 0.593 4.934 4.340 0.001 0.000 0.273 19 Q C 0.221 176.229 176.000 0.013 0.000 1.078 19 Q CA -0.327 55.505 55.803 0.050 0.000 0.806 19 Q CB 2.768 31.564 28.738 0.097 0.000 1.332 19 Q HN 0.854 nan 8.270 nan 0.000 0.435 20 G N 2.371 111.176 108.800 0.008 0.000 2.547 20 G HA2 -0.311 3.649 3.960 0.001 0.000 0.271 20 G HA3 -0.311 3.649 3.960 0.001 0.000 0.271 20 G C -0.034 174.858 174.900 -0.013 0.000 1.209 20 G CA 0.270 45.368 45.100 -0.003 0.000 0.959 20 G HN 0.745 nan 8.290 nan 0.000 0.563 21 D N 1.762 122.150 120.400 -0.020 0.000 2.378 21 D HA 0.346 4.987 4.640 0.001 0.000 0.227 21 D C 1.621 177.894 176.300 -0.044 0.000 1.012 21 D CA 1.088 55.073 54.000 -0.025 0.000 0.905 21 D CB -0.593 40.195 40.800 -0.019 0.000 0.895 21 D HN 0.997 nan 8.370 nan 0.000 0.532 22 A N 0.616 123.402 122.820 -0.056 0.000 2.567 22 A HA 0.292 4.613 4.320 0.001 0.000 0.240 22 A C 0.684 178.220 177.584 -0.081 0.000 1.053 22 A CA 0.587 52.572 52.037 -0.087 0.000 0.755 22 A CB 0.113 19.059 19.000 -0.089 0.000 0.978 22 A HN 0.105 nan 8.150 nan 0.000 0.507 23 T N 0.880 115.366 114.554 -0.114 0.000 2.885 23 T HA 0.466 4.817 4.350 0.001 0.000 0.322 23 T C -1.388 173.222 174.700 -0.149 0.000 1.387 23 T CA 0.039 62.078 62.100 -0.102 0.000 1.041 23 T CB 1.288 70.113 68.868 -0.071 0.000 1.287 23 T HN 1.707 nan 8.240 nan 0.000 0.491 24 V N 3.643 123.482 119.914 -0.125 0.000 2.540 24 V HA 0.946 5.067 4.120 0.001 0.000 0.302 24 V C -0.831 175.217 176.094 -0.078 0.000 1.035 24 V CA 0.407 62.621 62.300 -0.144 0.000 0.873 24 V CB 1.408 33.145 31.823 -0.143 0.000 0.992 24 V HN 1.307 nan 8.190 nan 0.000 0.428 25 S N 3.674 119.330 115.700 -0.074 0.000 2.542 25 S HA 0.575 5.046 4.470 0.001 0.000 0.276 25 S C -0.185 174.397 174.600 -0.029 0.000 1.148 25 S CA 0.210 58.387 58.200 -0.039 0.000 0.886 25 S CB 1.642 64.819 63.200 -0.039 0.000 1.109 25 S HN 1.968 nan 8.310 nan 0.000 0.458 26 S N 1.375 117.071 115.700 -0.006 0.000 3.482 26 S HA -0.073 4.398 4.470 0.001 0.000 0.294 26 S C 0.955 175.572 174.600 0.028 0.000 1.244 26 S CA 1.389 59.593 58.200 0.006 0.000 0.911 26 S CB -2.260 60.937 63.200 -0.006 0.000 1.070 26 S HN 2.681 nan 8.310 nan 0.000 0.614 27 S N -0.525 115.200 115.700 0.041 0.000 3.682 27 S HA -0.179 4.291 4.470 0.001 0.000 0.354 27 S C -0.014 174.675 174.600 0.148 0.000 1.034 27 S CA 2.284 60.541 58.200 0.095 0.000 1.084 27 S CB -1.330 61.926 63.200 0.093 0.000 0.903 27 S HN 1.517 nan 8.310 nan 0.000 0.470 28 K N -0.280 120.143 120.400 0.038 0.000 2.543 28 K HA 0.751 5.072 4.320 0.001 0.000 0.255 28 K C -0.727 175.661 176.600 -0.354 0.000 0.934 28 K CA -1.018 55.218 56.287 -0.085 0.000 0.810 28 K CB 1.228 33.690 32.500 -0.063 0.000 1.315 28 K HN 0.434 nan 8.250 nan 0.000 0.433 29 L N 2.917 123.647 121.223 -0.822 0.000 2.433 29 L HA 0.379 4.720 4.340 0.001 0.000 0.275 29 L C -0.188 176.380 176.870 -0.504 0.000 1.128 29 L CA 0.293 54.656 54.840 -0.795 0.000 0.875 29 L CB 0.240 41.539 42.059 -1.266 0.000 1.171 29 L HN 0.957 nan 8.230 nan 0.000 0.463 30 R N 5.702 126.006 120.500 -0.327 0.000 2.247 30 R HA 0.397 4.738 4.340 0.001 0.000 0.329 30 R C 0.262 176.453 176.300 -0.181 0.000 1.014 30 R CA -0.394 55.577 56.100 -0.216 0.000 0.907 30 R CB -0.044 30.171 30.300 -0.143 0.000 1.146 30 R HN 0.866 nan 8.270 nan 0.000 0.499 31 L N 0.650 121.767 121.223 -0.177 0.000 2.156 31 L HA 0.016 4.356 4.340 0.001 0.000 0.208 31 L C 1.252 178.077 176.870 -0.075 0.000 1.095 31 L CA 1.614 56.366 54.840 -0.146 0.000 0.770 31 L CB -0.025 41.930 42.059 -0.174 0.000 0.914 31 L HN 0.817 nan 8.230 nan 0.000 0.439 32 T N -3.678 110.875 114.554 -0.002 0.000 2.942 32 T HA 0.324 4.675 4.350 0.001 0.000 0.289 32 T C -0.062 174.647 174.700 0.016 0.000 1.044 32 T CA -1.034 61.086 62.100 0.033 0.000 1.023 32 T CB 2.204 71.171 68.868 0.164 0.000 1.123 32 T HN -0.209 nan 8.240 nan 0.000 0.512 33 K N 0.735 121.144 120.400 0.015 0.000 2.414 33 K HA 0.394 4.714 4.320 0.001 0.000 0.272 33 K C -0.980 175.622 176.600 0.004 0.000 0.993 33 K CA -0.100 56.189 56.287 0.004 0.000 0.964 33 K CB 0.679 33.183 32.500 0.007 0.000 0.925 33 K HN 0.540 nan 8.250 nan 0.000 0.487 34 V N 3.874 123.783 119.914 -0.008 0.000 2.733 34 V HA 0.218 4.338 4.120 0.001 0.000 0.306 34 V C -0.020 176.067 176.094 -0.011 0.000 1.084 34 V CA -0.965 61.328 62.300 -0.011 0.000 0.905 34 V CB 2.069 33.879 31.823 -0.021 0.000 1.010 34 V HN 0.721 nan 8.190 nan 0.000 0.424 35 K N 1.944 122.339 120.400 -0.010 0.000 2.143 35 K HA 0.336 4.657 4.320 0.001 0.000 0.239 35 K C 1.476 178.069 176.600 -0.011 0.000 1.048 35 K CA 0.616 56.898 56.287 -0.009 0.000 0.867 35 K CB 0.313 32.808 32.500 -0.008 0.000 1.088 35 K HN 0.850 nan 8.250 nan 0.000 0.510 36 G N 0.815 109.609 108.800 -0.009 0.000 2.418 36 G HA2 -0.293 3.668 3.960 0.001 0.000 0.217 36 G HA3 -0.293 3.668 3.960 0.001 0.000 0.217 36 G C 1.029 175.923 174.900 -0.011 0.000 1.158 36 G CA 1.383 46.477 45.100 -0.010 0.000 0.771 36 G HN 0.828 nan 8.290 nan 0.000 0.545 37 N N -0.135 118.558 118.700 -0.011 0.000 2.443 37 N HA 0.214 4.954 4.740 0.001 0.000 0.184 37 N C 1.563 177.065 175.510 -0.014 0.000 1.037 37 N CA 1.338 54.381 53.050 -0.012 0.000 0.896 37 N CB -0.207 38.273 38.487 -0.012 0.000 0.959 37 N HN 0.556 nan 8.380 nan 0.000 0.442 38 G N -1.930 106.861 108.800 -0.015 0.000 2.141 38 G HA2 -0.119 3.842 3.960 0.001 0.000 0.231 38 G HA3 -0.119 3.842 3.960 0.001 0.000 0.231 38 G C 0.087 174.975 174.900 -0.021 0.000 0.984 38 G CA 0.159 45.248 45.100 -0.019 0.000 0.660 38 G HN 0.685 nan 8.290 nan 0.000 0.525 39 L N -0.483 120.729 121.223 -0.019 0.000 2.379 39 L HA 0.982 5.323 4.340 0.001 0.000 0.269 39 L C -0.625 176.236 176.870 -0.015 0.000 1.084 39 L CA -1.307 53.521 54.840 -0.020 0.000 0.802 39 L CB -0.296 41.751 42.059 -0.019 0.000 1.175 39 L HN 0.041 nan 8.230 nan 0.000 0.448 40 P HA 0.366 nan 4.420 nan 0.000 0.293 40 P C -0.224 177.082 177.300 0.010 0.000 1.285 40 P CA 0.035 63.135 63.100 -0.001 0.000 0.775 40 P CB 0.252 31.952 31.700 0.000 0.000 1.351 41 T N -1.881 112.689 114.554 0.028 0.000 3.105 41 T HA 0.528 4.878 4.350 0.001 0.000 0.321 41 T C -0.375 174.352 174.700 0.045 0.000 1.135 41 T CA -0.498 61.618 62.100 0.028 0.000 1.053 41 T CB 0.566 69.447 68.868 0.023 0.000 1.133 41 T HN 0.345 nan 8.240 nan 0.000 0.463 42 L N 1.423 122.671 121.223 0.042 0.000 2.436 42 L HA 0.803 5.143 4.340 0.001 0.000 0.265 42 L C 1.205 178.106 176.870 0.053 0.000 1.168 42 L CA -0.204 54.670 54.840 0.057 0.000 0.815 42 L CB -0.393 41.697 42.059 0.053 0.000 1.109 42 L HN 1.046 nan 8.230 nan 0.000 0.462 43 S N -0.000 115.737 115.700 0.062 0.000 3.711 43 S HA -0.107 4.364 4.470 0.001 0.000 0.374 43 S C 0.349 174.975 174.600 0.042 0.000 0.969 43 S CA 0.926 59.158 58.200 0.054 0.000 1.198 43 S CB -1.158 62.069 63.200 0.046 0.000 0.903 43 S HN 2.143 nan 8.310 nan 0.000 0.493 44 S N 0.427 116.153 115.700 0.043 0.000 2.621 44 S HA 0.928 5.399 4.470 0.001 0.000 0.302 44 S C -0.727 173.880 174.600 0.011 0.000 1.093 44 S CA -0.629 57.587 58.200 0.027 0.000 1.017 44 S CB 1.762 64.983 63.200 0.034 0.000 1.077 44 S HN 0.744 nan 8.310 nan 0.000 0.517 45 L N 2.272 123.491 121.223 -0.006 0.000 2.641 45 L HA 0.728 5.068 4.340 0.001 0.000 0.261 45 L C -0.746 176.102 176.870 -0.038 0.000 0.926 45 L CA -0.037 54.788 54.840 -0.025 0.000 0.917 45 L CB 1.436 43.493 42.059 -0.003 0.000 1.361 45 L HN 0.896 nan 8.230 nan 0.000 0.417 46 G N 4.040 112.798 108.800 -0.069 0.000 2.719 46 G HA2 0.706 4.667 3.960 0.001 0.000 0.298 46 G HA3 0.706 4.667 3.960 0.001 0.000 0.298 46 G C -1.863 172.968 174.900 -0.114 0.000 1.411 46 G CA -0.707 44.346 45.100 -0.078 0.000 0.991 46 G HN 0.534 nan 8.290 nan 0.000 0.509 47 R N -0.028 120.405 120.500 -0.110 0.000 2.744 47 R HA 0.801 5.141 4.340 0.001 0.000 0.279 47 R C -1.028 175.109 176.300 -0.272 0.000 0.977 47 R CA -0.929 55.036 56.100 -0.226 0.000 0.906 47 R CB 2.694 32.946 30.300 -0.080 0.000 1.197 47 R HN 0.757 nan 8.270 nan 0.000 0.463 48 A N 2.666 125.167 122.820 -0.532 0.000 2.398 48 A HA 0.781 5.102 4.320 0.001 0.000 0.301 48 A C -1.464 175.820 177.584 -0.501 0.000 1.041 48 A CA -0.560 51.301 52.037 -0.293 0.000 0.711 48 A CB 0.894 19.797 19.000 -0.161 0.000 1.240 48 A HN 0.543 nan 8.150 nan 0.000 0.420 49 F N 0.670 120.742 119.950 0.205 0.000 2.576 49 F HA 0.453 4.981 4.527 0.001 0.000 0.313 49 F C -0.308 175.703 175.800 0.353 0.000 1.078 49 F CA -0.715 57.428 58.000 0.238 0.000 0.921 49 F CB 1.517 40.562 39.000 0.076 0.000 1.232 49 F HN 0.618 nan 8.300 nan 0.000 0.459 50 Y N 1.784 122.355 120.300 0.450 0.000 2.526 50 Y HA 0.063 4.614 4.550 0.001 0.000 0.330 50 Y C 1.436 177.343 175.900 0.010 0.000 1.156 50 Y CA -0.146 58.018 58.100 0.105 0.000 1.419 50 Y CB 0.901 39.385 38.460 0.041 0.000 1.250 50 Y HN 0.694 nan 8.280 nan 0.000 0.540 51 S N 2.246 117.676 115.700 -0.450 0.000 2.365 51 S HA -0.185 4.285 4.470 0.001 0.000 0.225 51 S C 0.810 175.094 174.600 -0.527 0.000 1.039 51 S CA 1.527 59.461 58.200 -0.444 0.000 1.033 51 S CB -0.333 62.614 63.200 -0.421 0.000 0.887 51 S HN 0.621 nan 8.310 nan 0.000 0.447 52 S N 2.834 117.965 115.700 -0.949 0.000 2.475 52 S HA 0.351 4.822 4.470 0.001 0.000 0.281 52 S C -2.651 171.776 174.600 -0.289 0.000 1.198 52 S CA -2.000 55.880 58.200 -0.534 0.000 1.063 52 S CB 0.634 63.556 63.200 -0.462 0.000 0.972 52 S HN 0.060 nan 8.310 nan 0.000 0.486 53 P HA 0.291 nan 4.420 nan 0.000 0.275 53 P C -0.545 176.790 177.300 0.058 0.000 1.228 53 P CA -0.428 62.650 63.100 -0.036 0.000 0.786 53 P CB 0.461 32.133 31.700 -0.046 0.000 0.927 54 I N -0.892 119.708 120.570 0.051 0.000 2.603 54 I HA 0.440 4.611 4.170 0.001 0.000 0.300 54 I C -0.521 175.576 176.117 -0.033 0.000 1.017 54 I CA -1.198 60.133 61.300 0.051 0.000 1.098 54 I CB 2.360 40.368 38.000 0.013 0.000 1.279 54 I HN 0.202 nan 8.210 nan 0.000 0.437 55 Q N 4.565 124.281 119.800 -0.139 0.000 2.322 55 Q HA 0.298 4.639 4.340 0.001 0.000 0.256 55 Q C 0.125 175.949 176.000 -0.292 0.000 0.960 55 Q CA -0.715 54.787 55.803 -0.501 0.000 0.934 55 Q CB 1.278 29.602 28.738 -0.690 0.000 1.200 55 Q HN 0.783 nan 8.270 nan 0.000 0.435 56 I N 4.347 124.716 120.570 -0.334 0.000 2.406 56 I HA -0.067 4.104 4.170 0.001 0.000 0.249 56 I C 0.611 176.778 176.117 0.084 0.000 1.122 56 I CA 1.167 62.411 61.300 -0.092 0.000 1.431 56 I CB -1.205 36.776 38.000 -0.032 0.000 1.087 56 I HN 0.573 nan 8.210 nan 0.000 0.424 57 Y N -1.924 118.334 120.300 -0.070 0.000 2.725 57 Y HA 0.682 5.233 4.550 0.001 0.000 0.333 57 Y C -1.241 174.613 175.900 -0.077 0.000 1.242 57 Y CA -1.974 56.111 58.100 -0.025 0.000 1.059 57 Y CB 0.707 39.181 38.460 0.023 0.000 1.306 57 Y HN -0.179 nan 8.280 nan 0.000 0.454 58 D N 0.757 121.302 120.400 0.242 0.000 2.481 58 D HA 0.331 4.972 4.640 0.001 0.000 0.246 58 D C -0.047 176.382 176.300 0.215 0.000 1.109 58 D CA -0.546 53.535 54.000 0.134 0.000 0.845 58 D CB 2.110 42.952 40.800 0.070 0.000 1.160 58 D HN 0.698 nan 8.370 nan 0.000 0.534 59 K N 0.967 121.496 120.400 0.215 0.000 2.044 59 K HA -0.149 4.171 4.320 0.001 0.000 0.210 59 K C 1.872 178.535 176.600 0.105 0.000 1.049 59 K CA 1.871 58.267 56.287 0.180 0.000 0.927 59 K CB 0.109 32.703 32.500 0.158 0.000 0.713 59 K HN 0.372 nan 8.250 nan 0.000 0.443 60 S N 0.535 116.286 115.700 0.085 0.000 2.343 60 S HA -0.194 4.277 4.470 0.001 0.000 0.212 60 S C 2.323 176.956 174.600 0.055 0.000 1.033 60 S CA 1.858 60.094 58.200 0.061 0.000 1.004 60 S CB -1.325 61.907 63.200 0.053 0.000 0.977 60 S HN 0.550 nan 8.310 nan 0.000 0.427 61 T N -0.443 114.145 114.554 0.056 0.000 2.778 61 T HA 0.076 4.427 4.350 0.001 0.000 0.269 61 T C 1.822 176.553 174.700 0.051 0.000 1.050 61 T CA 2.058 64.188 62.100 0.050 0.000 1.137 61 T CB -1.234 67.664 68.868 0.050 0.000 0.860 61 T HN 1.257 nan 8.240 nan 0.000 0.468 62 G N 1.211 110.050 108.800 0.066 0.000 2.199 62 G HA2 -0.077 3.884 3.960 0.001 0.000 0.254 62 G HA3 -0.077 3.884 3.960 0.001 0.000 0.254 62 G C 0.372 175.309 174.900 0.062 0.000 0.982 62 G CA 0.160 45.292 45.100 0.053 0.000 0.632 62 G HN 1.399 nan 8.290 nan 0.000 0.529 63 A N -0.376 122.490 122.820 0.076 0.000 2.445 63 A HA 0.635 4.956 4.320 0.001 0.000 0.242 63 A C 0.280 177.943 177.584 0.131 0.000 1.075 63 A CA 0.768 52.854 52.037 0.083 0.000 0.777 63 A CB 0.972 20.015 19.000 0.071 0.000 1.013 63 A HN 1.227 nan 8.150 nan 0.000 0.493 64 V N 1.616 121.611 119.914 0.134 0.000 2.588 64 V HA 0.578 4.699 4.120 0.001 0.000 0.304 64 V C 0.575 176.796 176.094 0.211 0.000 1.042 64 V CA -0.333 62.092 62.300 0.209 0.000 0.877 64 V CB 1.460 33.409 31.823 0.210 0.000 0.996 64 V HN 1.268 nan 8.190 nan 0.000 0.425 65 A N 3.658 126.637 122.820 0.265 0.000 2.371 65 A HA 0.682 5.003 4.320 0.001 0.000 0.257 65 A C 0.397 178.212 177.584 0.384 0.000 1.089 65 A CA -0.086 52.114 52.037 0.272 0.000 0.794 65 A CB 0.341 19.500 19.000 0.265 0.000 1.029 65 A HN 0.791 nan 8.150 nan 0.000 0.488 66 S N 2.374 118.210 115.700 0.227 0.000 2.525 66 S HA 0.742 5.213 4.470 0.001 0.000 0.290 66 S C -0.504 174.183 174.600 0.145 0.000 1.152 66 S CA -0.473 57.770 58.200 0.072 0.000 1.072 66 S CB 0.604 63.754 63.200 -0.084 0.000 1.027 66 S HN 0.786 nan 8.310 nan 0.000 0.500 67 W N -0.070 121.243 121.300 0.021 0.000 3.018 67 W HA 0.845 5.506 4.660 0.001 0.000 0.352 67 W C -1.359 175.007 176.519 -0.256 0.000 1.230 67 W CA -1.385 55.866 57.345 -0.157 0.000 1.162 67 W CB 1.102 30.524 29.460 -0.064 0.000 1.483 67 W HN 0.781 nan 8.180 nan 0.000 0.584 68 A N 0.843 123.542 122.820 -0.203 0.000 2.594 68 A HA 0.724 5.045 4.320 0.001 0.000 0.295 68 A C -1.540 175.822 177.584 -0.369 0.000 1.071 68 A CA -0.505 51.307 52.037 -0.376 0.000 0.685 68 A CB 1.844 20.379 19.000 -0.776 0.000 1.285 68 A HN 0.698 nan 8.150 nan 0.000 0.405 69 T N 0.224 114.733 114.554 -0.076 0.000 2.956 69 T HA 0.731 5.082 4.350 0.001 0.000 0.312 69 T C -0.836 174.010 174.700 0.243 0.000 1.151 69 T CA 0.350 62.569 62.100 0.198 0.000 1.024 69 T CB 1.174 70.328 68.868 0.477 0.000 1.140 69 T HN 2.014 nan 8.240 nan 0.000 0.473 70 S N 2.781 118.756 115.700 0.458 0.000 2.595 70 S HA 0.992 5.463 4.470 0.001 0.000 0.281 70 S C -1.233 173.719 174.600 0.587 0.000 1.117 70 S CA -0.821 57.566 58.200 0.313 0.000 0.873 70 S CB 1.788 65.160 63.200 0.285 0.000 1.108 70 S HN 1.144 nan 8.310 nan 0.000 0.477 71 F N -2.423 117.694 119.950 0.279 0.000 2.769 71 F HA 0.686 5.214 4.527 0.001 0.000 0.313 71 F C -1.255 174.606 175.800 0.102 0.000 1.146 71 F CA -0.875 57.295 58.000 0.284 0.000 0.934 71 F CB 0.794 40.006 39.000 0.353 0.000 1.283 71 F HN 0.559 nan 8.300 nan 0.000 0.443 72 T N 1.817 116.560 114.554 0.315 0.000 2.859 72 T HA 0.883 5.234 4.350 0.001 0.000 0.281 72 T C -0.670 174.119 174.700 0.148 0.000 1.005 72 T CA -0.275 61.905 62.100 0.134 0.000 1.025 72 T CB 1.520 70.455 68.868 0.112 0.000 0.977 72 T HN 1.081 nan 8.240 nan 0.000 0.458 73 A N 1.871 124.722 122.820 0.051 0.000 2.486 73 A HA 0.848 5.169 4.320 0.001 0.000 0.300 73 A C -0.434 177.153 177.584 0.005 0.000 1.048 73 A CA -0.800 51.238 52.037 0.001 0.000 0.696 73 A CB 0.912 19.905 19.000 -0.012 0.000 1.278 73 A HN 1.038 nan 8.150 nan 0.000 0.405 74 N N 0.848 119.544 118.700 -0.007 0.000 2.321 74 N HA 0.732 5.473 4.740 0.001 0.000 0.299 74 N C -1.049 174.455 175.510 -0.010 0.000 1.048 74 N CA -0.455 52.608 53.050 0.021 0.000 0.836 74 N CB 1.298 39.791 38.487 0.011 0.000 1.269 74 N HN 0.628 nan 8.380 nan 0.000 0.486 75 I N 1.190 121.772 120.570 0.020 0.000 2.439 75 I HA 0.609 4.779 4.170 0.001 0.000 0.285 75 I C -0.405 175.684 176.117 -0.046 0.000 1.021 75 I CA -0.719 60.553 61.300 -0.046 0.000 1.091 75 I CB 1.389 39.401 38.000 0.019 0.000 1.242 75 I HN 0.661 nan 8.210 nan 0.000 0.439 76 F N 3.898 123.795 119.950 -0.088 0.000 2.467 76 F HA 0.910 5.438 4.527 0.001 0.000 0.336 76 F C -0.175 175.576 175.800 -0.080 0.000 1.123 76 F CA -1.000 56.960 58.000 -0.067 0.000 0.964 76 F CB 1.518 40.486 39.000 -0.053 0.000 1.136 76 F HN 0.614 nan 8.300 nan 0.000 0.447 77 A N 5.147 127.930 122.820 -0.063 0.000 2.410 77 A HA 0.784 5.105 4.320 0.001 0.000 0.289 77 A C -3.201 174.356 177.584 -0.045 0.000 1.200 77 A CA -1.759 50.247 52.037 -0.051 0.000 0.751 77 A CB 0.645 19.622 19.000 -0.038 0.000 1.161 77 A HN 0.541 nan 8.150 nan 0.000 0.459 78 P HA 0.357 nan 4.420 nan 0.000 0.268 78 P C 0.518 177.787 177.300 -0.052 0.000 1.205 78 P CA 1.364 64.437 63.100 -0.045 0.000 0.771 78 P CB 0.290 31.964 31.700 -0.043 0.000 0.858 79 N N 1.076 119.745 118.700 -0.052 0.000 2.573 79 N HA -0.227 4.514 4.740 0.001 0.000 0.275 79 N C 1.042 176.525 175.510 -0.046 0.000 1.208 79 N CA 0.993 54.008 53.050 -0.058 0.000 0.688 79 N CB -2.403 36.033 38.487 -0.085 0.000 0.882 79 N HN 0.722 nan 8.380 nan 0.000 0.548 80 K N 0.166 120.540 120.400 -0.044 0.000 2.089 80 K HA -0.242 4.079 4.320 0.001 0.000 0.210 80 K C 2.209 178.793 176.600 -0.026 0.000 1.048 80 K CA 2.393 58.652 56.287 -0.046 0.000 0.926 80 K CB -0.260 32.205 32.500 -0.060 0.000 0.714 80 K HN 1.050 nan 8.250 nan 0.000 0.448 81 S N -0.216 115.474 115.700 -0.016 0.000 2.595 81 S HA -0.020 4.451 4.470 0.001 0.000 0.235 81 S C 0.704 175.361 174.600 0.094 0.000 0.974 81 S CA 0.695 58.906 58.200 0.019 0.000 0.942 81 S CB 0.197 63.401 63.200 0.006 0.000 0.766 81 S HN 0.249 nan 8.310 nan 0.000 0.536 82 S N 1.557 117.296 115.700 0.066 0.000 2.661 82 S HA 0.298 4.769 4.470 0.001 0.000 0.245 82 S C 0.182 174.927 174.600 0.243 0.000 1.117 82 S CA -0.722 57.545 58.200 0.112 0.000 1.091 82 S CB 0.145 63.167 63.200 -0.297 0.000 0.887 82 S HN 0.527 nan 8.310 nan 0.000 0.491 83 S N 1.456 117.266 115.700 0.184 0.000 2.545 83 S HA 0.858 5.329 4.470 0.001 0.000 0.275 83 S C -0.093 174.603 174.600 0.160 0.000 1.299 83 S CA -0.476 57.797 58.200 0.122 0.000 1.048 83 S CB 1.369 64.586 63.200 0.028 0.000 0.938 83 S HN 0.897 nan 8.310 nan 0.000 0.496 84 A N 1.480 124.399 122.820 0.165 0.000 2.581 84 A HA 0.539 4.860 4.320 0.001 0.000 0.294 84 A C -0.286 177.431 177.584 0.222 0.000 1.035 84 A CA -0.653 51.476 52.037 0.154 0.000 0.684 84 A CB 0.645 19.711 19.000 0.111 0.000 1.282 84 A HN 0.708 nan 8.150 nan 0.000 0.417 85 D N -0.037 120.486 120.400 0.204 0.000 2.423 85 D HA 0.419 5.060 4.640 0.001 0.000 0.208 85 D C 0.874 177.281 176.300 0.179 0.000 1.068 85 D CA 1.849 55.930 54.000 0.136 0.000 0.860 85 D CB 1.174 42.030 40.800 0.092 0.000 0.992 85 D HN 1.544 nan 8.370 nan 0.000 0.504 86 G N 0.702 109.668 108.800 0.276 0.000 2.331 86 G HA2 0.020 3.980 3.960 0.001 0.000 0.402 86 G HA3 0.020 3.980 3.960 0.001 0.000 0.402 86 G C -1.616 173.402 174.900 0.197 0.000 1.275 86 G CA -0.478 44.828 45.100 0.343 0.000 1.003 86 G HN 0.135 nan 8.290 nan 0.000 0.500 87 I N -0.172 120.571 120.570 0.288 0.000 2.865 87 I HA 0.815 4.986 4.170 0.001 0.000 0.302 87 I C -0.339 175.987 176.117 0.348 0.000 1.140 87 I CA -0.755 60.667 61.300 0.203 0.000 1.021 87 I CB 1.940 40.078 38.000 0.229 0.000 1.233 87 I HN 1.783 nan 8.210 nan 0.000 0.427 88 A N 5.259 128.241 122.820 0.270 0.000 2.515 88 A HA 0.659 4.980 4.320 0.001 0.000 0.298 88 A C -1.845 175.919 177.584 0.301 0.000 1.059 88 A CA -0.418 51.827 52.037 0.346 0.000 0.698 88 A CB 1.355 20.472 19.000 0.195 0.000 1.289 88 A HN 0.609 nan 8.150 nan 0.000 0.404 89 F N 1.883 121.985 119.950 0.253 0.000 2.408 89 F HA 0.733 5.260 4.527 0.001 0.000 0.344 89 F C 0.190 176.008 175.800 0.031 0.000 1.112 89 F CA -0.040 57.986 58.000 0.043 0.000 1.096 89 F CB 1.214 40.370 39.000 0.259 0.000 1.129 89 F HN 0.919 nan 8.300 nan 0.000 0.486 90 A N 5.347 127.649 122.820 -0.863 0.000 2.566 90 A HA 0.826 5.147 4.320 0.001 0.000 0.292 90 A C -2.209 175.048 177.584 -0.545 0.000 1.112 90 A CA -0.738 50.986 52.037 -0.522 0.000 0.707 90 A CB 1.464 20.309 19.000 -0.259 0.000 1.302 90 A HN 0.648 nan 8.150 nan 0.000 0.409 91 L N 1.114 122.161 121.223 -0.294 0.000 2.342 91 L HA 0.629 4.970 4.340 0.001 0.000 0.276 91 L C -0.107 176.666 176.870 -0.161 0.000 0.997 91 L CA -0.431 54.270 54.840 -0.231 0.000 0.838 91 L CB 1.438 43.382 42.059 -0.191 0.000 1.224 91 L HN 0.770 nan 8.230 nan 0.000 0.416 92 V N 1.206 121.010 119.914 -0.182 0.000 3.074 92 V HA 0.833 4.953 4.120 0.001 0.000 0.314 92 V C -2.710 173.259 176.094 -0.208 0.000 1.117 92 V CA -2.792 59.392 62.300 -0.194 0.000 1.014 92 V CB 2.069 33.748 31.823 -0.241 0.000 1.057 92 V HN 0.431 nan 8.190 nan 0.000 0.438 93 P HA 0.198 nan 4.420 nan 0.000 0.268 93 P C 1.250 178.428 177.300 -0.202 0.000 1.204 93 P CA 0.445 63.458 63.100 -0.144 0.000 0.768 93 P CB 0.926 32.562 31.700 -0.106 0.000 0.842 94 V N 2.585 122.391 119.914 -0.181 0.000 2.241 94 V HA -0.329 3.792 4.120 0.001 0.000 0.256 94 V C 2.105 178.060 176.094 -0.232 0.000 1.060 94 V CA 2.567 64.741 62.300 -0.210 0.000 1.065 94 V CB -2.411 29.316 31.823 -0.159 0.000 0.685 94 V HN 0.641 nan 8.190 nan 0.000 0.467 95 G N -0.480 108.216 108.800 -0.173 0.000 2.535 95 G HA2 -0.137 3.823 3.960 0.001 0.000 0.218 95 G HA3 -0.137 3.823 3.960 0.001 0.000 0.218 95 G C 0.944 175.745 174.900 -0.166 0.000 1.122 95 G CA 0.792 45.800 45.100 -0.154 0.000 0.769 95 G HN 0.956 nan 8.290 nan 0.000 0.549 96 S N 0.859 116.440 115.700 -0.198 0.000 3.799 96 S HA -0.079 4.392 4.470 0.001 0.000 0.454 96 S C 0.304 174.811 174.600 -0.155 0.000 1.130 96 S CA 0.231 58.316 58.200 -0.192 0.000 0.966 96 S CB -0.001 63.043 63.200 -0.261 0.000 0.680 96 S HN 0.369 nan 8.310 nan 0.000 0.496 97 E N 5.022 125.163 120.200 -0.100 0.000 2.248 97 E HA 0.436 4.787 4.350 0.001 0.000 0.272 97 E C -2.163 174.408 176.600 -0.048 0.000 1.008 97 E CA -2.303 54.060 56.400 -0.061 0.000 0.856 97 E CB 0.568 30.238 29.700 -0.050 0.000 1.120 97 E HN 0.422 nan 8.360 nan 0.000 0.397 98 P HA -0.022 nan 4.420 nan 0.000 0.269 98 P C 0.077 177.356 177.300 -0.035 0.000 1.211 98 P CA 0.230 63.324 63.100 -0.011 0.000 0.781 98 P CB 0.692 32.397 31.700 0.007 0.000 0.877 99 K N 0.212 120.585 120.400 -0.045 0.000 2.512 99 K HA 0.407 4.728 4.320 0.001 0.000 0.272 99 K C 0.418 176.999 176.600 -0.032 0.000 1.033 99 K CA -0.597 55.654 56.287 -0.060 0.000 1.096 99 K CB -0.200 32.245 32.500 -0.092 0.000 1.498 99 K HN 0.309 nan 8.250 nan 0.000 0.629 100 S N 1.848 117.516 115.700 -0.053 0.000 2.566 100 S HA 0.003 4.474 4.470 0.001 0.000 0.280 100 S C 0.603 175.293 174.600 0.150 0.000 1.343 100 S CA -0.387 57.814 58.200 0.002 0.000 1.036 100 S CB -0.059 63.021 63.200 -0.200 0.000 0.866 100 S HN 0.594 nan 8.310 nan 0.000 0.526 105 L N 0.485 121.831 121.223 0.204 0.000 4.137 105 L HA -0.287 4.054 4.340 0.001 0.000 0.421 105 L C 1.347 178.245 176.870 0.046 0.000 1.162 105 L CA 0.976 55.877 54.840 0.102 0.000 0.978 105 L CB -2.121 39.997 42.059 0.099 0.000 1.957 105 L HN 0.638 nan 8.230 nan 0.000 0.978 106 G N -1.053 107.794 108.800 0.078 0.000 2.179 106 G HA2 -0.254 3.707 3.960 0.001 0.000 0.257 106 G HA3 -0.254 3.707 3.960 0.001 0.000 0.257 106 G C 0.542 175.402 174.900 -0.066 0.000 1.010 106 G CA 0.780 45.887 45.100 0.012 0.000 0.736 106 G HN 1.059 nan 8.290 nan 0.000 0.513 107 V N -5.504 114.321 119.914 -0.148 0.000 3.426 107 V HA 0.715 4.835 4.120 0.001 0.000 0.271 107 V C 0.526 176.226 176.094 -0.657 0.000 1.530 107 V CA 0.039 62.084 62.300 -0.425 0.000 1.021 107 V CB -0.162 31.285 31.823 -0.627 0.000 0.824 107 V HN 0.263 nan 8.190 nan 0.000 0.432 108 F N 0.690 120.651 119.950 0.018 0.000 2.611 108 F HA 0.764 5.292 4.527 0.001 0.000 0.324 108 F C 0.724 176.391 175.800 -0.223 0.000 1.061 108 F CA -1.135 56.835 58.000 -0.050 0.000 0.954 108 F CB 1.664 40.674 39.000 0.018 0.000 1.301 108 F HN -0.231 nan 8.300 nan 0.000 0.482 109 D N -0.774 119.544 120.400 -0.136 0.000 2.455 109 D HA 0.108 4.749 4.640 0.001 0.000 0.228 109 D C 0.233 176.057 176.300 -0.794 0.000 1.070 109 D CA 0.781 54.469 54.000 -0.521 0.000 0.881 109 D CB 0.842 41.486 40.800 -0.260 0.000 1.087 109 D HN 0.379 nan 8.370 nan 0.000 0.498 110 S N 0.131 115.615 115.700 -0.360 0.000 2.638 110 S HA 0.292 4.762 4.470 0.001 0.000 0.274 110 S C -0.836 173.747 174.600 -0.029 0.000 1.157 110 S CA -0.696 57.430 58.200 -0.123 0.000 0.826 110 S CB 1.889 65.040 63.200 -0.082 0.000 1.139 110 S HN -0.128 nan 8.310 nan 0.000 0.474 111 D N 0.433 120.822 120.400 -0.019 0.000 2.336 111 D HA 0.213 4.854 4.640 0.001 0.000 0.228 111 D C 0.100 176.351 176.300 -0.082 0.000 1.120 111 D CA -0.089 53.813 54.000 -0.164 0.000 0.839 111 D CB -0.137 40.602 40.800 -0.101 0.000 0.932 111 D HN 0.269 nan 8.370 nan 0.000 0.509 112 V N 1.420 121.302 119.914 -0.053 0.000 2.435 112 V HA 0.144 4.265 4.120 0.001 0.000 0.290 112 V C -0.587 175.504 176.094 -0.004 0.000 1.030 112 V CA -1.278 61.020 62.300 -0.003 0.000 0.881 112 V CB 1.199 33.035 31.823 0.021 0.000 0.983 112 V HN 0.108 nan 8.190 nan 0.000 0.445 113 Y N 4.145 124.393 120.300 -0.087 0.000 2.805 113 Y HA 0.160 4.711 4.550 0.001 0.000 0.331 113 Y C 0.145 176.012 175.900 -0.054 0.000 1.241 113 Y CA 0.451 58.500 58.100 -0.085 0.000 1.546 113 Y CB 0.338 38.762 38.460 -0.061 0.000 1.248 113 Y HN 0.732 nan 8.280 nan 0.000 0.559 114 D N 5.097 125.325 120.400 -0.287 0.000 2.330 114 D HA 0.108 4.749 4.640 0.001 0.000 0.249 114 D C 0.406 176.546 176.300 -0.266 0.000 1.306 114 D CA -0.391 53.532 54.000 -0.128 0.000 0.956 114 D CB 0.234 40.985 40.800 -0.081 0.000 1.261 114 D HN 0.679 nan 8.370 nan 0.000 0.544 115 N N 1.110 119.723 118.700 -0.145 0.000 2.258 115 N HA -0.234 4.506 4.740 0.001 0.000 0.187 115 N C 1.629 177.111 175.510 -0.046 0.000 1.012 115 N CA 1.905 54.906 53.050 -0.081 0.000 0.870 115 N CB 0.276 38.867 38.487 0.173 0.000 0.977 115 N HN 0.356 nan 8.380 nan 0.000 0.434 116 S N -1.049 114.636 115.700 -0.026 0.000 2.442 116 S HA -0.049 4.422 4.470 0.001 0.000 0.236 116 S C 1.994 176.576 174.600 -0.030 0.000 1.007 116 S CA 0.796 58.986 58.200 -0.017 0.000 0.965 116 S CB -0.452 62.742 63.200 -0.011 0.000 0.773 116 S HN 0.397 nan 8.310 nan 0.000 0.504 117 A N 0.871 123.663 122.820 -0.046 0.000 1.930 117 A HA 0.006 4.326 4.320 0.001 0.000 0.217 117 A C 1.272 178.845 177.584 -0.018 0.000 1.175 117 A CA 1.163 53.190 52.037 -0.018 0.000 0.627 117 A CB -0.586 18.435 19.000 0.036 0.000 0.815 117 A HN 0.480 nan 8.150 nan 0.000 0.443 118 Q N -0.185 119.599 119.800 -0.025 0.000 2.435 118 Q HA -0.144 4.197 4.340 0.001 0.000 0.312 118 Q C -0.809 175.187 176.000 -0.005 0.000 1.333 118 Q CA 1.427 57.225 55.803 -0.009 0.000 0.883 118 Q CB -2.446 26.286 28.738 -0.009 0.000 1.170 118 Q HN 0.594 nan 8.270 nan 0.000 0.443 119 T N -0.697 113.881 114.554 0.041 0.000 2.916 119 T HA 0.663 5.014 4.350 0.001 0.000 0.298 119 T C -0.398 174.408 174.700 0.178 0.000 1.031 119 T CA -0.487 61.643 62.100 0.050 0.000 0.993 119 T CB 2.467 71.307 68.868 -0.048 0.000 1.045 119 T HN 0.017 nan 8.240 nan 0.000 0.454 120 V N 2.000 121.980 119.914 0.110 0.000 2.709 120 V HA 0.955 5.075 4.120 0.001 0.000 0.308 120 V C -0.457 175.727 176.094 0.151 0.000 1.062 120 V CA -0.626 61.782 62.300 0.180 0.000 0.901 120 V CB 1.702 33.601 31.823 0.128 0.000 1.003 120 V HN 1.158 nan 8.190 nan 0.000 0.425 121 A N 3.624 126.589 122.820 0.242 0.000 2.587 121 A HA 0.900 5.220 4.320 0.001 0.000 0.293 121 A C -1.576 176.154 177.584 0.242 0.000 1.087 121 A CA -0.575 51.580 52.037 0.198 0.000 0.692 121 A CB 2.162 21.227 19.000 0.110 0.000 1.291 121 A HN 0.654 nan 8.150 nan 0.000 0.407 122 V N 2.271 122.353 119.914 0.280 0.000 2.357 122 V HA 0.403 4.523 4.120 0.001 0.000 0.284 122 V C 0.049 176.194 176.094 0.085 0.000 1.018 122 V CA -0.293 62.114 62.300 0.178 0.000 0.841 122 V CB 1.029 33.021 31.823 0.282 0.000 0.991 122 V HN 0.997 nan 8.190 nan 0.000 0.437 123 E N 4.205 124.353 120.200 -0.088 0.000 2.248 123 E HA 0.602 4.953 4.350 0.001 0.000 0.272 123 E C -1.450 174.862 176.600 -0.480 0.000 1.008 123 E CA -0.657 55.706 56.400 -0.061 0.000 0.856 123 E CB 1.541 31.287 29.700 0.077 0.000 1.120 123 E HN 0.429 nan 8.360 nan 0.000 0.397 124 F N 1.266 121.247 119.950 0.052 0.000 2.622 124 F HA 0.205 4.732 4.527 0.001 0.000 0.338 124 F C -0.284 175.620 175.800 0.174 0.000 1.334 124 F CA -0.933 57.052 58.000 -0.025 0.000 1.179 124 F CB 0.962 39.858 39.000 -0.174 0.000 1.471 124 F HN 0.435 nan 8.300 nan 0.000 0.576 125 D N 1.238 121.666 120.400 0.048 0.000 2.417 125 D HA 0.062 4.703 4.640 0.001 0.000 0.250 125 D C 1.223 177.568 176.300 0.076 0.000 1.166 125 D CA 0.532 54.503 54.000 -0.048 0.000 0.881 125 D CB 1.375 41.857 40.800 -0.530 0.000 1.164 125 D HN 0.541 nan 8.370 nan 0.000 0.467 126 T N -0.637 113.999 114.554 0.136 0.000 2.971 126 T HA 0.250 4.601 4.350 0.001 0.000 0.252 126 T C 0.676 175.387 174.700 0.019 0.000 1.022 126 T CA -0.231 61.904 62.100 0.057 0.000 0.980 126 T CB -0.258 68.663 68.868 0.088 0.000 1.044 126 T HN 0.195 nan 8.240 nan 0.000 0.501 127 F N 1.021 120.991 119.950 0.032 0.000 2.467 127 F HA 0.798 5.326 4.527 0.001 0.000 0.336 127 F C 0.385 176.170 175.800 -0.025 0.000 1.123 127 F CA -1.766 56.216 58.000 -0.031 0.000 0.964 127 F CB 1.421 40.370 39.000 -0.085 0.000 1.136 127 F HN 0.167 nan 8.300 nan 0.000 0.447 128 S N 2.749 118.417 115.700 -0.053 0.000 2.494 128 S HA 0.236 4.707 4.470 0.001 0.000 0.312 128 S C -0.114 174.344 174.600 -0.237 0.000 1.121 128 S CA -0.380 57.780 58.200 -0.067 0.000 1.068 128 S CB -1.263 61.910 63.200 -0.045 0.000 1.141 128 S HN 0.670 nan 8.310 nan 0.000 0.527 129 N N 3.707 122.164 118.700 -0.405 0.000 2.402 129 N HA 0.121 4.862 4.740 0.001 0.000 0.259 129 N C 0.760 175.822 175.510 -0.746 0.000 1.167 129 N CA -0.212 52.393 53.050 -0.743 0.000 0.949 129 N CB 0.732 38.376 38.487 -1.405 0.000 1.212 129 N HN 0.637 nan 8.380 nan 0.000 0.493 133 D N 3.864 124.138 120.400 -0.210 0.000 2.339 133 D HA 0.352 4.993 4.640 0.001 0.000 0.245 133 D C -2.008 174.191 176.300 -0.169 0.000 1.115 133 D CA -0.931 53.014 54.000 -0.091 0.000 0.917 133 D CB 0.968 41.712 40.800 -0.093 0.000 1.192 133 D HN -0.150 nan 8.370 nan 0.000 0.428 134 P HA 0.145 nan 4.420 nan 0.000 0.276 134 P C 0.708 177.941 177.300 -0.111 0.000 1.252 134 P CA -0.317 62.669 63.100 -0.190 0.000 0.802 134 P CB 0.394 31.950 31.700 -0.242 0.000 1.035 135 T N -1.898 112.620 114.554 -0.060 0.000 2.721 135 T HA -0.140 4.211 4.350 0.001 0.000 0.268 135 T C 1.035 175.738 174.700 0.005 0.000 1.038 135 T CA 1.681 63.764 62.100 -0.030 0.000 1.145 135 T CB -0.602 68.254 68.868 -0.020 0.000 0.858 135 T HN 0.651 nan 8.240 nan 0.000 0.459 136 S N 0.032 115.759 115.700 0.045 0.000 2.751 136 S HA 0.603 5.073 4.470 0.001 0.000 0.310 136 S C -0.628 174.088 174.600 0.194 0.000 1.128 136 S CA -1.354 56.890 58.200 0.073 0.000 0.931 136 S CB 1.532 64.756 63.200 0.041 0.000 1.177 136 S HN 0.283 nan 8.310 nan 0.000 0.530 137 R N 1.837 122.389 120.500 0.086 0.000 2.583 137 R HA 0.307 4.647 4.340 0.001 0.000 0.274 137 R C 0.335 176.797 176.300 0.270 0.000 0.998 137 R CA 0.431 56.576 56.100 0.074 0.000 1.081 137 R CB -0.139 29.992 30.300 -0.282 0.000 0.940 137 R HN 0.804 nan 8.270 nan 0.000 0.413 138 H N 0.455 119.703 119.070 0.296 0.000 2.960 138 H HA 0.488 5.045 4.556 0.001 0.000 0.338 138 H C -0.780 174.690 175.328 0.237 0.000 1.261 138 H CA -1.164 55.042 56.048 0.264 0.000 1.136 138 H CB 1.252 31.100 29.762 0.143 0.000 1.875 138 H HN 0.352 nan 8.280 nan 0.000 0.550 139 I N 0.871 121.519 120.570 0.130 0.000 2.406 139 I HA 0.540 4.711 4.170 0.001 0.000 0.290 139 I C 0.269 176.368 176.117 -0.030 0.000 0.999 139 I CA -0.555 60.630 61.300 -0.193 0.000 1.124 139 I CB 1.888 39.739 38.000 -0.248 0.000 1.289 139 I HN 0.764 nan 8.210 nan 0.000 0.441 140 G N 6.209 114.962 108.800 -0.077 0.000 2.605 140 G HA2 0.778 4.739 3.960 0.001 0.000 0.296 140 G HA3 0.778 4.739 3.960 0.001 0.000 0.296 140 G C -1.071 173.836 174.900 0.013 0.000 1.304 140 G CA -0.574 44.561 45.100 0.058 0.000 0.941 140 G HN 0.467 nan 8.290 nan 0.000 0.475 141 I N 1.644 122.248 120.570 0.057 0.000 2.359 141 I HA 0.228 4.399 4.170 0.001 0.000 0.284 141 I C -1.080 175.086 176.117 0.082 0.000 1.018 141 I CA -0.737 60.611 61.300 0.080 0.000 1.173 141 I CB 1.644 39.695 38.000 0.084 0.000 1.326 141 I HN 0.219 nan 8.210 nan 0.000 0.462 142 D N 6.766 127.235 120.400 0.115 0.000 2.280 142 D HA 0.345 4.986 4.640 0.001 0.000 0.236 142 D C -0.388 175.954 176.300 0.070 0.000 1.082 142 D CA -0.171 53.864 54.000 0.058 0.000 0.834 142 D CB 2.404 43.301 40.800 0.162 0.000 1.100 142 D HN 0.045 nan 8.370 nan 0.000 0.486 143 V N 3.716 123.598 119.914 -0.054 0.000 2.325 143 V HA 0.231 4.351 4.120 0.001 0.000 0.280 143 V C 0.292 176.245 176.094 -0.234 0.000 1.016 143 V CA -0.944 61.342 62.300 -0.025 0.000 0.818 143 V CB 0.418 32.282 31.823 0.067 0.000 1.019 143 V HN 0.579 nan 8.190 nan 0.000 0.434 144 N N 2.189 120.737 118.700 -0.253 0.000 2.735 144 N HA -0.184 4.557 4.740 0.001 0.000 0.248 144 N C -0.015 175.084 175.510 -0.685 0.000 1.083 144 N CA 1.527 54.332 53.050 -0.409 0.000 0.703 144 N CB -0.516 37.554 38.487 -0.694 0.000 1.005 144 N HN 0.957 nan 8.380 nan 0.000 0.550 145 S N -0.908 114.053 115.700 -1.232 0.000 2.606 145 S HA 0.302 4.773 4.470 0.001 0.000 0.290 145 S C 0.189 174.082 174.600 -1.179 0.000 1.103 145 S CA -0.738 56.887 58.200 -0.958 0.000 0.870 145 S CB 0.601 63.544 63.200 -0.428 0.000 1.077 145 S HN 0.024 nan 8.310 nan 0.000 0.448 146 I N 2.595 122.699 120.570 -0.777 0.000 3.334 146 I HA 0.270 4.441 4.170 0.001 0.000 0.282 146 I C 0.685 176.444 176.117 -0.596 0.000 1.313 146 I CA 0.918 61.878 61.300 -0.566 0.000 1.396 146 I CB -0.291 37.292 38.000 -0.694 0.000 1.054 146 I HN 0.491 nan 8.210 nan 0.000 0.495 147 K N 1.558 121.676 120.400 -0.470 0.000 2.263 147 K HA 0.250 4.571 4.320 0.001 0.000 0.282 147 K C 0.049 176.581 176.600 -0.113 0.000 1.089 147 K CA -0.131 56.028 56.287 -0.213 0.000 0.907 147 K CB 0.677 33.109 32.500 -0.114 0.000 1.148 147 K HN 0.124 nan 8.250 nan 0.000 0.470 148 S N 2.954 118.644 115.700 -0.017 0.000 2.573 148 S HA 0.010 4.481 4.470 0.001 0.000 0.277 148 S C 1.590 176.202 174.600 0.020 0.000 1.346 148 S CA -0.350 57.863 58.200 0.021 0.000 1.034 148 S CB 0.458 63.712 63.200 0.089 0.000 0.879 148 S HN 0.699 nan 8.310 nan 0.000 0.528 149 I N -2.210 118.378 120.570 0.030 0.000 3.883 149 I HA 0.466 4.637 4.170 0.001 0.000 0.326 149 I C 0.575 176.715 176.117 0.039 0.000 1.283 149 I CA -0.273 61.048 61.300 0.035 0.000 1.161 149 I CB -0.289 37.738 38.000 0.046 0.000 1.012 149 I HN 0.530 nan 8.210 nan 0.000 0.421 150 R N 1.213 121.740 120.500 0.045 0.000 2.736 150 R HA 0.605 4.945 4.340 0.001 0.000 0.250 150 R C -0.635 175.700 176.300 0.058 0.000 1.098 150 R CA -0.050 56.078 56.100 0.046 0.000 0.978 150 R CB -0.080 30.248 30.300 0.047 0.000 1.263 150 R HN 0.403 nan 8.270 nan 0.000 0.460 151 T N -1.228 113.362 114.554 0.060 0.000 2.865 151 T HA 0.974 5.325 4.350 0.001 0.000 0.294 151 T C -0.338 174.423 174.700 0.102 0.000 1.119 151 T CA -0.414 61.742 62.100 0.093 0.000 1.007 151 T CB 2.137 71.045 68.868 0.067 0.000 1.225 151 T HN 2.220 nan 8.240 nan 0.000 0.515 152 A N 0.702 123.612 122.820 0.150 0.000 2.488 152 A HA 0.731 5.052 4.320 0.001 0.000 0.298 152 A C -0.116 177.603 177.584 0.226 0.000 1.044 152 A CA -0.804 51.334 52.037 0.168 0.000 0.693 152 A CB 1.566 20.662 19.000 0.161 0.000 1.272 152 A HN 0.805 nan 8.150 nan 0.000 0.402 153 S N 1.082 116.915 115.700 0.223 0.000 2.549 153 S HA 0.304 4.774 4.470 0.001 0.000 0.286 153 S C -0.788 173.955 174.600 0.238 0.000 1.314 153 S CA 0.647 58.985 58.200 0.229 0.000 1.062 153 S CB 0.005 63.325 63.200 0.200 0.000 0.865 153 S HN 0.844 nan 8.310 nan 0.000 0.498 154 W N 3.509 124.742 121.300 -0.111 0.000 2.647 154 W HA 0.589 5.250 4.660 0.001 0.000 0.328 154 W C -0.177 176.165 176.519 -0.295 0.000 1.018 154 W CA -1.670 55.385 57.345 -0.483 0.000 1.245 154 W CB 0.408 29.675 29.460 -0.322 0.000 1.356 154 W HN 0.635 nan 8.180 nan 0.000 0.443 155 G N 6.364 115.002 108.800 -0.270 0.000 2.444 155 G HA2 0.344 4.305 3.960 0.001 0.000 0.303 155 G HA3 0.344 4.305 3.960 0.001 0.000 0.303 155 G C -1.041 173.677 174.900 -0.302 0.000 1.032 155 G CA -0.656 44.371 45.100 -0.122 0.000 1.137 155 G HN 0.684 nan 8.290 nan 0.000 0.430 156 L N 3.447 124.238 121.223 -0.720 0.000 2.418 156 L HA 0.581 4.922 4.340 0.001 0.000 0.274 156 L C 0.627 177.316 176.870 -0.302 0.000 1.135 156 L CA -0.325 54.139 54.840 -0.627 0.000 0.870 156 L CB 0.823 42.359 42.059 -0.871 0.000 1.154 156 L HN 0.438 nan 8.230 nan 0.000 0.462 157 A N 4.688 127.286 122.820 -0.371 0.000 2.736 157 A HA 0.295 4.615 4.320 0.001 0.000 0.335 157 A C 0.109 177.572 177.584 -0.202 0.000 1.446 157 A CA -0.632 51.136 52.037 -0.447 0.000 1.028 157 A CB -0.759 17.692 19.000 -0.916 0.000 1.154 157 A HN 0.818 nan 8.150 nan 0.000 0.507 158 N N 1.686 120.307 118.700 -0.132 0.000 2.294 158 N HA 0.194 4.935 4.740 0.001 0.000 0.263 158 N C 1.488 176.970 175.510 -0.048 0.000 1.281 158 N CA 2.070 55.076 53.050 -0.074 0.000 0.846 158 N CB 0.288 38.728 38.487 -0.078 0.000 1.061 158 N HN 1.156 nan 8.380 nan 0.000 0.478 159 G N 2.486 111.274 108.800 -0.020 0.000 2.396 159 G HA2 -0.275 3.686 3.960 0.001 0.000 0.242 159 G HA3 -0.275 3.686 3.960 0.001 0.000 0.242 159 G C -0.042 174.867 174.900 0.015 0.000 1.069 159 G CA 0.457 45.550 45.100 -0.011 0.000 0.633 159 G HN 0.689 nan 8.290 nan 0.000 0.517 160 Q N 1.043 120.856 119.800 0.020 0.000 2.368 160 Q HA 0.320 4.661 4.340 0.001 0.000 0.237 160 Q C 0.249 176.350 176.000 0.169 0.000 0.987 160 Q CA -0.241 55.602 55.803 0.067 0.000 0.896 160 Q CB 0.538 29.288 28.738 0.020 0.000 1.241 160 Q HN 0.654 nan 8.270 nan 0.000 0.485 161 N N -0.450 118.356 118.700 0.176 0.000 2.513 161 N HA 0.405 5.145 4.740 0.001 0.000 0.274 161 N C -1.012 174.629 175.510 0.218 0.000 1.189 161 N CA -0.296 52.852 53.050 0.162 0.000 0.975 161 N CB 0.807 39.352 38.487 0.097 0.000 1.157 161 N HN 0.569 nan 8.380 nan 0.000 0.465 162 A N 1.527 124.371 122.820 0.039 0.000 2.335 162 A HA 0.275 4.596 4.320 0.001 0.000 0.304 162 A C -0.802 176.673 177.584 -0.182 0.000 1.118 162 A CA -0.644 51.280 52.037 -0.188 0.000 0.757 162 A CB 0.781 19.598 19.000 -0.305 0.000 1.188 162 A HN 0.646 nan 8.150 nan 0.000 0.460 163 E N 1.938 122.033 120.200 -0.174 0.000 2.081 163 E HA 0.412 4.763 4.350 0.001 0.000 0.276 163 E C -0.609 175.839 176.600 -0.253 0.000 0.950 163 E CA -0.346 55.959 56.400 -0.159 0.000 0.776 163 E CB 1.389 31.050 29.700 -0.065 0.000 1.094 163 E HN 0.680 nan 8.360 nan 0.000 0.402 164 I N 1.127 121.436 120.570 -0.436 0.000 2.750 164 I HA 0.614 4.784 4.170 0.001 0.000 0.308 164 I C -1.449 174.435 176.117 -0.388 0.000 1.016 164 I CA -1.097 59.917 61.300 -0.475 0.000 1.098 164 I CB 1.380 38.928 38.000 -0.753 0.000 1.279 164 I HN 0.329 nan 8.210 nan 0.000 0.454 165 L N 6.371 127.473 121.223 -0.202 0.000 2.482 165 L HA 0.663 5.004 4.340 0.001 0.000 0.269 165 L C -1.700 175.140 176.870 -0.050 0.000 0.967 165 L CA -0.145 54.633 54.840 -0.103 0.000 0.851 165 L CB 1.374 43.404 42.059 -0.048 0.000 1.242 165 L HN 0.680 nan 8.230 nan 0.000 0.404 166 I N 3.963 124.519 120.570 -0.024 0.000 2.441 166 I HA 0.736 4.906 4.170 0.001 0.000 0.295 166 I C -0.147 175.922 176.117 -0.080 0.000 0.994 166 I CA -0.271 61.044 61.300 0.025 0.000 1.144 166 I CB 2.242 40.345 38.000 0.172 0.000 1.314 166 I HN 0.751 nan 8.210 nan 0.000 0.445 167 T N 2.125 116.565 114.554 -0.191 0.000 2.933 167 T HA 0.493 4.844 4.350 0.001 0.000 0.305 167 T C -1.394 173.000 174.700 -0.511 0.000 1.092 167 T CA -0.739 61.118 62.100 -0.404 0.000 1.008 167 T CB 1.570 70.251 68.868 -0.312 0.000 1.102 167 T HN 0.409 nan 8.240 nan 0.000 0.469 168 Y N 3.181 122.861 120.300 -1.032 0.000 2.332 168 Y HA 0.570 5.120 4.550 0.001 0.000 0.326 168 Y C -0.606 174.958 175.900 -0.561 0.000 0.978 168 Y CA -1.251 56.330 58.100 -0.865 0.000 1.205 168 Y CB 1.307 38.993 38.460 -1.290 0.000 1.131 168 Y HN 0.833 nan 8.280 nan 0.000 0.462 169 N N 4.465 122.643 118.700 -0.869 0.000 2.415 169 N HA 0.263 5.003 4.740 0.001 0.000 0.246 169 N C 0.615 175.630 175.510 -0.827 0.000 1.078 169 N CA 0.578 53.240 53.050 -0.646 0.000 0.942 169 N CB 1.546 39.795 38.487 -0.397 0.000 1.140 169 N HN 0.853 nan 8.380 nan 0.000 0.501 170 A N 3.825 126.306 122.820 -0.566 0.000 2.019 170 A HA -0.057 4.264 4.320 0.001 0.000 0.219 170 A C 2.006 179.473 177.584 -0.196 0.000 1.164 170 A CA 1.716 53.565 52.037 -0.314 0.000 0.644 170 A CB -0.624 18.366 19.000 -0.018 0.000 0.805 170 A HN 0.725 nan 8.150 nan 0.000 0.449 171 A N -0.420 122.288 122.820 -0.186 0.000 1.930 171 A HA -0.054 4.266 4.320 0.001 0.000 0.217 171 A C 2.319 179.832 177.584 -0.118 0.000 1.175 171 A CA 2.296 54.262 52.037 -0.118 0.000 0.627 171 A CB -0.917 18.021 19.000 -0.103 0.000 0.815 171 A HN 0.775 nan 8.150 nan 0.000 0.443 172 T N -5.514 108.937 114.554 -0.171 0.000 3.022 172 T HA 0.236 4.587 4.350 0.001 0.000 0.250 172 T C 0.731 175.350 174.700 -0.136 0.000 1.060 172 T CA 0.943 62.962 62.100 -0.135 0.000 1.013 172 T CB -0.022 68.765 68.868 -0.136 0.000 0.982 172 T HN 0.556 nan 8.240 nan 0.000 0.508 173 S N 0.063 115.626 115.700 -0.229 0.000 3.476 173 S HA -0.129 4.342 4.470 0.001 0.000 0.309 173 S C -0.191 174.382 174.600 -0.045 0.000 1.222 173 S CA 0.404 58.531 58.200 -0.122 0.000 0.922 173 S CB -1.893 61.344 63.200 0.062 0.000 1.023 173 S HN 0.673 nan 8.310 nan 0.000 0.591 174 L N 1.560 122.653 121.223 -0.216 0.000 2.289 174 L HA 0.749 5.090 4.340 0.001 0.000 0.285 174 L C -0.377 176.453 176.870 -0.067 0.000 1.049 174 L CA -0.358 54.430 54.840 -0.088 0.000 0.804 174 L CB 1.200 43.196 42.059 -0.105 0.000 1.195 174 L HN 0.290 nan 8.230 nan 0.000 0.428 175 L N 6.300 127.589 121.223 0.110 0.000 2.296 175 L HA 0.727 5.067 4.340 0.001 0.000 0.286 175 L C -1.097 175.799 176.870 0.044 0.000 1.023 175 L CA -0.170 54.755 54.840 0.143 0.000 0.812 175 L CB 1.659 43.867 42.059 0.248 0.000 1.223 175 L HN 0.410 nan 8.230 nan 0.000 0.421 176 V N 4.053 123.960 119.914 -0.012 0.000 2.735 176 V HA 0.963 5.084 4.120 0.001 0.000 0.310 176 V C -0.236 175.860 176.094 0.004 0.000 1.061 176 V CA -0.377 61.917 62.300 -0.010 0.000 0.913 176 V CB 1.387 33.184 31.823 -0.044 0.000 1.005 176 V HN 0.976 nan 8.190 nan 0.000 0.428 177 A N 2.839 125.674 122.820 0.025 0.000 2.475 177 A HA 0.994 5.315 4.320 0.001 0.000 0.301 177 A C -0.483 177.126 177.584 0.042 0.000 1.059 177 A CA -0.466 51.597 52.037 0.044 0.000 0.710 177 A CB 2.123 21.161 19.000 0.063 0.000 1.288 177 A HN 1.330 nan 8.150 nan 0.000 0.408 178 S N -0.742 114.985 115.700 0.044 0.000 2.649 178 S HA 0.713 5.183 4.470 0.001 0.000 0.274 178 S C -0.526 174.082 174.600 0.014 0.000 1.176 178 S CA -0.088 58.140 58.200 0.047 0.000 0.988 178 S CB 0.258 63.471 63.200 0.021 0.000 1.071 178 S HN 2.175 nan 8.310 nan 0.000 0.478 179 L N 2.042 123.287 121.223 0.037 0.000 2.334 179 L HA 1.041 5.382 4.340 0.001 0.000 0.275 179 L C -0.271 176.607 176.870 0.015 0.000 1.036 179 L CA -1.021 53.756 54.840 -0.105 0.000 0.807 179 L CB 0.917 42.767 42.059 -0.348 0.000 1.231 179 L HN 0.869 nan 8.230 nan 0.000 0.438 180 V N 1.279 121.138 119.914 -0.091 0.000 2.711 180 V HA 0.386 4.507 4.120 0.001 0.000 0.304 180 V C -0.925 175.143 176.094 -0.043 0.000 1.097 180 V CA -0.593 61.708 62.300 0.001 0.000 0.906 180 V CB 1.424 33.248 31.823 0.001 0.000 1.015 180 V HN 1.015 nan 8.190 nan 0.000 0.427 181 H N 5.934 125.105 119.070 0.168 0.000 2.685 181 H HA 0.306 4.862 4.556 0.001 0.000 0.286 181 H C -1.856 173.530 175.328 0.096 0.000 1.102 181 H CA -1.742 54.392 56.048 0.144 0.000 1.254 181 H CB 1.934 31.817 29.762 0.203 0.000 1.397 181 H HN 0.417 nan 8.280 nan 0.000 0.473 182 P HA -0.157 nan 4.420 nan 0.000 0.217 182 P C 1.338 178.699 177.300 0.102 0.000 1.151 182 P CA 1.003 64.168 63.100 0.108 0.000 0.828 182 P CB 0.363 32.108 31.700 0.076 0.000 0.788 183 S N 0.454 116.223 115.700 0.114 0.000 2.392 183 S HA -0.180 4.290 4.470 0.001 0.000 0.232 183 S C 1.468 176.106 174.600 0.064 0.000 1.041 183 S CA 1.228 59.473 58.200 0.075 0.000 1.026 183 S CB -0.844 62.394 63.200 0.062 0.000 0.845 183 S HN 0.249 nan 8.310 nan 0.000 0.465 184 R N 0.362 120.918 120.500 0.093 0.000 2.577 184 R HA 0.329 4.669 4.340 0.001 0.000 0.344 184 R C -0.376 175.977 176.300 0.088 0.000 1.037 184 R CA -0.267 55.880 56.100 0.078 0.000 1.102 184 R CB 0.038 30.379 30.300 0.068 0.000 1.313 184 R HN 0.323 nan 8.270 nan 0.000 0.561 185 R N 1.320 121.873 120.500 0.089 0.000 3.484 185 R HA -0.159 4.182 4.340 0.001 0.000 0.260 185 R C -0.141 176.191 176.300 0.054 0.000 1.053 185 R CA 1.315 57.452 56.100 0.063 0.000 0.703 185 R CB -2.222 28.099 30.300 0.035 0.000 1.089 185 R HN 0.424 nan 8.270 nan 0.000 0.459 186 T N -2.214 112.406 114.554 0.109 0.000 2.902 186 T HA 0.647 4.997 4.350 0.001 0.000 0.283 186 T C 0.232 174.912 174.700 -0.033 0.000 1.009 186 T CA -0.227 61.908 62.100 0.058 0.000 1.051 186 T CB 2.228 71.264 68.868 0.280 0.000 0.999 186 T HN 0.260 nan 8.240 nan 0.000 0.474 187 S N 0.977 116.444 115.700 -0.387 0.000 2.546 187 S HA 0.749 5.220 4.470 0.001 0.000 0.274 187 S C -1.892 172.279 174.600 -0.716 0.000 1.121 187 S CA -1.005 57.001 58.200 -0.323 0.000 0.887 187 S CB 0.946 64.057 63.200 -0.148 0.000 1.094 187 S HN 0.800 nan 8.310 nan 0.000 0.474 188 Y N 0.270 120.605 120.300 0.058 0.000 2.544 188 Y HA 0.759 5.310 4.550 0.001 0.000 0.342 188 Y C -0.807 175.110 175.900 0.028 0.000 1.062 188 Y CA -1.278 56.860 58.100 0.064 0.000 1.023 188 Y CB 1.254 39.779 38.460 0.108 0.000 1.308 188 Y HN 0.840 nan 8.280 nan 0.000 0.457 189 I N 0.106 120.778 120.570 0.171 0.000 3.095 189 I HA 0.933 5.103 4.170 0.001 0.000 0.310 189 I C -1.093 175.076 176.117 0.087 0.000 1.196 189 I CA -1.549 59.808 61.300 0.095 0.000 0.985 189 I CB 1.982 40.011 38.000 0.048 0.000 1.250 189 I HN 0.281 nan 8.210 nan 0.000 0.446 190 V N 0.321 120.269 119.914 0.056 0.000 2.851 190 V HA 0.875 4.995 4.120 0.001 0.000 0.307 190 V C -0.560 175.556 176.094 0.036 0.000 1.129 190 V CA -0.567 61.763 62.300 0.049 0.000 0.932 190 V CB 1.322 33.169 31.823 0.039 0.000 1.024 190 V HN 0.971 nan 8.190 nan 0.000 0.426 191 S N 1.891 117.612 115.700 0.035 0.000 2.599 191 S HA 0.983 5.454 4.470 0.001 0.000 0.287 191 S C -1.012 173.611 174.600 0.038 0.000 1.105 191 S CA -0.733 57.484 58.200 0.028 0.000 0.899 191 S CB 2.742 65.950 63.200 0.012 0.000 1.100 191 S HN 0.924 nan 8.310 nan 0.000 0.482 192 E N 0.365 120.593 120.200 0.045 0.000 2.649 192 E HA 0.245 4.595 4.350 0.001 0.000 0.308 192 E C -1.435 175.211 176.600 0.077 0.000 1.017 192 E CA -0.269 56.164 56.400 0.057 0.000 0.848 192 E CB 1.236 30.976 29.700 0.066 0.000 1.240 192 E HN 0.621 nan 8.360 nan 0.000 0.421 193 R N 1.396 121.935 120.500 0.066 0.000 2.643 193 R HA 0.530 4.871 4.340 0.001 0.000 0.270 193 R C -0.610 175.765 176.300 0.124 0.000 1.061 193 R CA -0.153 55.998 56.100 0.084 0.000 1.107 193 R CB 0.720 31.052 30.300 0.053 0.000 0.999 193 R HN 0.271 nan 8.270 nan 0.000 0.460 194 V N 2.715 122.741 119.914 0.187 0.000 2.653 194 V HA 0.003 4.123 4.120 0.001 0.000 0.298 194 V C -0.819 175.384 176.094 0.181 0.000 1.097 194 V CA -0.866 61.538 62.300 0.173 0.000 0.908 194 V CB 1.824 33.747 31.823 0.168 0.000 1.024 194 V HN 0.679 nan 8.190 nan 0.000 0.435 195 D N 4.076 124.548 120.400 0.119 0.000 2.508 195 D HA 0.207 4.848 4.640 0.001 0.000 0.224 195 D C 1.197 177.536 176.300 0.065 0.000 1.171 195 D CA 0.132 54.188 54.000 0.094 0.000 1.006 195 D CB 0.447 41.280 40.800 0.056 0.000 1.073 195 D HN 0.551 nan 8.370 nan 0.000 0.513 196 I N 1.397 122.008 120.570 0.068 0.000 2.300 196 I HA -0.356 3.815 4.170 0.001 0.000 0.252 196 I C 1.945 178.060 176.117 -0.002 0.000 1.119 196 I CA 1.564 62.876 61.300 0.020 0.000 1.384 196 I CB 0.077 38.047 38.000 -0.049 0.000 1.062 196 I HN 0.423 nan 8.210 nan 0.000 0.426 197 T N -2.525 111.940 114.554 -0.147 0.000 2.962 197 T HA -0.122 4.229 4.350 0.001 0.000 0.270 197 T C 1.536 176.130 174.700 -0.178 0.000 1.088 197 T CA 1.143 62.974 62.100 -0.449 0.000 1.127 197 T CB -0.406 68.147 68.868 -0.526 0.000 0.883 197 T HN 0.441 nan 8.240 nan 0.000 0.493 198 N N 0.349 119.023 118.700 -0.043 0.000 2.405 198 N HA 0.008 4.749 4.740 0.001 0.000 0.175 198 N C 1.427 176.986 175.510 0.082 0.000 1.051 198 N CA 0.470 53.537 53.050 0.028 0.000 0.899 198 N CB 0.303 38.817 38.487 0.045 0.000 1.000 198 N HN 0.412 nan 8.380 nan 0.000 0.451 199 E N 0.445 120.695 120.200 0.084 0.000 2.318 199 E HA 0.176 4.527 4.350 0.001 0.000 0.193 199 E C 0.593 177.238 176.600 0.074 0.000 0.998 199 E CA 0.340 56.790 56.400 0.084 0.000 0.859 199 E CB 0.901 30.652 29.700 0.086 0.000 0.812 199 E HN 0.302 nan 8.360 nan 0.000 0.492 200 L N 0.159 121.452 121.223 0.117 0.000 2.403 200 L HA 0.423 4.764 4.340 0.001 0.000 0.253 200 L C -2.610 174.391 176.870 0.218 0.000 1.045 200 L CA -2.448 52.468 54.840 0.128 0.000 0.845 200 L CB 2.331 44.454 42.059 0.106 0.000 1.447 200 L HN -0.259 nan 8.230 nan 0.000 0.411 201 P HA 0.156 nan 4.420 nan 0.000 0.276 201 P C 0.045 177.216 177.300 -0.214 0.000 1.261 201 P CA -0.387 62.743 63.100 0.050 0.000 0.800 201 P CB 0.793 32.494 31.700 0.002 0.000 1.066 202 E N -0.535 119.436 120.200 -0.382 0.000 2.110 202 E HA -0.148 4.202 4.350 0.001 0.000 0.193 202 E C -0.258 175.918 176.600 -0.707 0.000 0.988 202 E CA 1.290 57.142 56.400 -0.913 0.000 0.804 202 E CB -0.030 29.408 29.700 -0.438 0.000 0.745 202 E HN 0.442 nan 8.360 nan 0.000 0.458 203 Y N -0.569 119.559 120.300 -0.286 0.000 2.350 203 Y HA 0.310 4.860 4.550 0.001 0.000 0.338 203 Y C -0.008 175.785 175.900 -0.178 0.000 0.961 203 Y CA -1.021 56.957 58.100 -0.203 0.000 1.100 203 Y CB 1.758 40.125 38.460 -0.155 0.000 1.179 203 Y HN -0.227 nan 8.280 nan 0.000 0.454 204 V N -1.248 118.644 119.914 -0.036 0.000 3.156 204 V HA 0.788 4.908 4.120 0.001 0.000 0.311 204 V C -0.594 175.432 176.094 -0.114 0.000 1.208 204 V CA -0.991 61.250 62.300 -0.098 0.000 1.063 204 V CB 2.018 33.758 31.823 -0.137 0.000 1.098 204 V HN 0.572 nan 8.190 nan 0.000 0.452 205 S N 1.740 117.336 115.700 -0.173 0.000 2.473 205 S HA 0.759 5.230 4.470 0.001 0.000 0.307 205 S C -0.333 174.225 174.600 -0.069 0.000 1.094 205 S CA -0.559 57.545 58.200 -0.159 0.000 1.070 205 S CB 1.051 64.028 63.200 -0.373 0.000 1.019 205 S HN 0.942 nan 8.310 nan 0.000 0.480 206 I N 0.278 120.891 120.570 0.071 0.000 2.498 206 I HA 1.025 5.196 4.170 0.001 0.000 0.301 206 I C 0.431 176.724 176.117 0.293 0.000 0.984 206 I CA -0.568 60.753 61.300 0.035 0.000 1.204 206 I CB 1.424 39.400 38.000 -0.040 0.000 1.362 206 I HN 0.745 nan 8.210 nan 0.000 0.471 207 G N 3.701 112.323 108.800 -0.297 0.000 2.336 207 G HA2 0.417 4.378 3.960 0.001 0.000 0.286 207 G HA3 0.417 4.378 3.960 0.001 0.000 0.286 207 G C -1.792 172.312 174.900 -1.326 0.000 1.269 207 G CA -0.835 43.810 45.100 -0.757 0.000 0.873 207 G HN 0.582 nan 8.290 nan 0.000 0.494 208 F N -0.094 119.394 119.950 -0.769 0.000 2.598 208 F HA 0.873 5.400 4.527 0.001 0.000 0.327 208 F C 0.523 175.988 175.800 -0.557 0.000 1.057 208 F CA -0.872 56.784 58.000 -0.574 0.000 0.957 208 F CB 2.598 41.257 39.000 -0.569 0.000 1.278 208 F HN 0.540 nan 8.300 nan 0.000 0.484 209 S N 0.690 116.304 115.700 -0.143 0.000 2.566 209 S HA 0.854 5.325 4.470 0.001 0.000 0.273 209 S C -1.598 172.934 174.600 -0.113 0.000 1.157 209 S CA -0.320 57.789 58.200 -0.152 0.000 0.938 209 S CB 1.155 64.277 63.200 -0.130 0.000 1.087 209 S HN 1.091 nan 8.310 nan 0.000 0.474 210 A N 2.730 125.443 122.820 -0.178 0.000 2.549 210 A HA 0.923 5.243 4.320 0.001 0.000 0.297 210 A C -0.276 177.128 177.584 -0.300 0.000 1.061 210 A CA -0.538 51.303 52.037 -0.327 0.000 0.690 210 A CB 1.609 20.261 19.000 -0.581 0.000 1.287 210 A HN 1.120 nan 8.150 nan 0.000 0.402 211 T N -1.239 113.138 114.554 -0.294 0.000 2.864 211 T HA 0.907 5.258 4.350 0.001 0.000 0.289 211 T C -0.054 174.619 174.700 -0.044 0.000 1.082 211 T CA -0.081 61.949 62.100 -0.116 0.000 1.009 211 T CB 1.531 70.396 68.868 -0.005 0.000 1.234 211 T HN 1.470 nan 8.240 nan 0.000 0.526 212 T N -1.981 112.605 114.554 0.053 0.000 2.887 212 T HA 0.786 5.137 4.350 0.001 0.000 0.292 212 T C 0.666 175.430 174.700 0.107 0.000 1.087 212 T CA -0.611 61.564 62.100 0.125 0.000 1.009 212 T CB 1.179 70.129 68.868 0.137 0.000 1.203 212 T HN 1.036 nan 8.240 nan 0.000 0.518 213 G N -0.636 108.244 108.800 0.133 0.000 2.653 213 G HA2 0.477 4.438 3.960 0.001 0.000 0.265 213 G HA3 0.477 4.438 3.960 0.001 0.000 0.265 213 G C 0.384 175.353 174.900 0.116 0.000 1.237 213 G CA -0.786 44.389 45.100 0.124 0.000 0.946 213 G HN 0.758 nan 8.290 nan 0.000 0.522 214 L N -0.149 121.139 121.223 0.108 0.000 2.349 214 L HA 0.188 4.529 4.340 0.001 0.000 0.200 214 L C 1.874 178.806 176.870 0.104 0.000 1.064 214 L CA 0.408 55.303 54.840 0.092 0.000 0.821 214 L CB -0.693 41.411 42.059 0.075 0.000 1.027 214 L HN 0.532 nan 8.230 nan 0.000 0.476 219 T N -1.437 113.200 114.554 0.138 0.000 2.739 219 T HA 0.894 5.244 4.350 0.001 0.000 0.303 219 T C -0.945 173.791 174.700 0.060 0.000 1.389 219 T CA -0.920 61.249 62.100 0.114 0.000 1.001 219 T CB 3.427 72.341 68.868 0.077 0.000 1.436 219 T HN 0.418 nan 8.240 nan 0.000 0.500 220 E N -0.636 119.584 120.200 0.034 0.000 2.442 220 E HA 0.564 4.915 4.350 0.001 0.000 0.278 220 E C -1.294 175.194 176.600 -0.188 0.000 1.082 220 E CA -1.233 55.111 56.400 -0.092 0.000 0.861 220 E CB 0.986 30.599 29.700 -0.146 0.000 1.462 220 E HN 0.856 nan 8.360 nan 0.000 0.458 221 T N -1.329 113.059 114.554 -0.277 0.000 2.928 221 T HA 0.466 4.817 4.350 0.001 0.000 0.284 221 T C -0.444 173.942 174.700 -0.523 0.000 1.008 221 T CA -0.694 61.257 62.100 -0.248 0.000 1.057 221 T CB 0.864 69.652 68.868 -0.133 0.000 1.018 221 T HN 0.479 nan 8.240 nan 0.000 0.493 222 H N 1.829 120.865 119.070 -0.057 0.000 3.036 222 H HA 0.336 4.893 4.556 0.001 0.000 0.295 222 H C -1.168 174.060 175.328 -0.166 0.000 1.124 222 H CA -0.648 55.346 56.048 -0.090 0.000 1.507 222 H CB 0.870 30.584 29.762 -0.079 0.000 1.591 222 H HN 0.713 nan 8.280 nan 0.000 0.510 223 D N 3.184 123.512 120.400 -0.121 0.000 2.492 223 D HA 0.216 4.857 4.640 0.001 0.000 0.248 223 D C 0.172 176.308 176.300 -0.274 0.000 1.101 223 D CA -0.589 53.287 54.000 -0.205 0.000 0.840 223 D CB 3.439 44.148 40.800 -0.152 0.000 1.209 223 D HN 0.122 nan 8.370 nan 0.000 0.524 224 V N 2.616 122.243 119.914 -0.478 0.000 2.509 224 V HA 0.093 4.213 4.120 0.001 0.000 0.284 224 V C 0.934 176.802 176.094 -0.377 0.000 1.047 224 V CA -0.500 61.470 62.300 -0.551 0.000 0.952 224 V CB 1.700 32.883 31.823 -1.067 0.000 0.988 224 V HN 0.436 nan 8.190 nan 0.000 0.469 225 L N 3.198 124.399 121.223 -0.038 0.000 2.388 225 L HA 0.277 4.618 4.340 0.001 0.000 0.209 225 L C 0.989 178.176 176.870 0.529 0.000 1.061 225 L CA 1.029 55.973 54.840 0.174 0.000 0.834 225 L CB -0.020 42.112 42.059 0.122 0.000 1.029 225 L HN 0.918 nan 8.230 nan 0.000 0.473 226 S N -2.806 113.223 115.700 0.549 0.000 2.550 226 S HA 0.559 5.030 4.470 0.001 0.000 0.270 226 S C -1.910 173.146 174.600 0.761 0.000 1.145 226 S CA -0.691 57.839 58.200 0.550 0.000 0.852 226 S CB 2.135 65.531 63.200 0.327 0.000 1.119 226 S HN 0.084 nan 8.310 nan 0.000 0.465 227 W N 1.458 123.058 121.300 0.500 0.000 3.211 227 W HA 0.750 5.410 4.660 0.001 0.000 0.335 227 W C -1.417 175.484 176.519 0.635 0.000 1.113 227 W CA -0.474 57.281 57.345 0.683 0.000 1.235 227 W CB 1.836 31.835 29.460 0.899 0.000 1.365 227 W HN 0.819 nan 8.180 nan 0.000 0.476 228 S N 5.037 121.104 115.700 0.613 0.000 2.536 228 S HA 0.827 5.298 4.470 0.001 0.000 0.287 228 S C -1.864 172.756 174.600 0.033 0.000 1.101 228 S CA -0.399 57.919 58.200 0.195 0.000 0.950 228 S CB 1.269 64.564 63.200 0.158 0.000 1.056 228 S HN 0.309 nan 8.310 nan 0.000 0.481 229 F N 1.729 121.290 119.950 -0.649 0.000 2.631 229 F HA 0.778 5.306 4.527 0.001 0.000 0.308 229 F C -1.373 174.169 175.800 -0.431 0.000 1.097 229 F CA -0.238 57.370 58.000 -0.655 0.000 0.952 229 F CB 1.487 39.687 39.000 -1.333 0.000 1.307 229 F HN 0.707 nan 8.300 nan 0.000 0.450 230 A N 2.900 124.998 122.820 -1.203 0.000 2.513 230 A HA 0.658 4.978 4.320 0.001 0.000 0.296 230 A C -1.546 175.632 177.584 -0.678 0.000 1.052 230 A CA -0.052 51.622 52.037 -0.605 0.000 0.714 230 A CB 1.358 20.273 19.000 -0.142 0.000 1.279 230 A HN 1.314 nan 8.150 nan 0.000 0.397 231 S N 1.830 117.425 115.700 -0.175 0.000 2.548 231 S HA 0.802 5.273 4.470 0.001 0.000 0.286 231 S C -1.037 173.616 174.600 0.089 0.000 1.098 231 S CA -0.572 57.672 58.200 0.073 0.000 0.930 231 S CB 1.889 65.271 63.200 0.303 0.000 1.070 231 S HN 0.859 nan 8.310 nan 0.000 0.480 232 K N 3.203 123.668 120.400 0.108 0.000 2.640 232 K HA 0.410 4.731 4.320 0.001 0.000 0.245 232 K C -1.986 174.670 176.600 0.094 0.000 0.962 232 K CA -0.682 55.651 56.287 0.077 0.000 0.896 232 K CB 1.191 33.714 32.500 0.039 0.000 1.147 232 K HN 0.646 nan 8.250 nan 0.000 0.445 233 L N 6.665 127.939 121.223 0.085 0.000 2.282 233 L HA 0.551 4.892 4.340 0.001 0.000 0.288 233 L C -2.412 174.493 176.870 0.059 0.000 1.033 233 L CA -1.858 53.031 54.840 0.081 0.000 0.807 233 L CB 0.996 43.093 42.059 0.065 0.000 1.209 233 L HN 0.509 nan 8.230 nan 0.000 0.423 234 P HA 0.348 nan 4.420 nan 0.000 0.293 234 P C -0.896 176.429 177.300 0.041 0.000 1.304 234 P CA -0.205 62.921 63.100 0.042 0.000 0.767 234 P CB 1.113 32.836 31.700 0.038 0.000 1.247 235 D N -2.199 118.221 120.400 0.034 0.000 2.431 235 D HA 0.031 4.672 4.640 0.001 0.000 0.227 235 D C -0.001 176.318 176.300 0.031 0.000 1.030 235 D CA 0.494 54.514 54.000 0.032 0.000 0.897 235 D CB -0.031 40.785 40.800 0.027 0.000 1.058 235 D HN 0.410 nan 8.370 nan 0.000 0.500 236 D N 0.635 121.051 120.400 0.027 0.000 2.332 236 D HA 0.102 4.742 4.640 0.001 0.000 0.252 236 D C 0.791 177.107 176.300 0.027 0.000 1.050 236 D CA -0.292 53.722 54.000 0.024 0.000 0.970 236 D CB 1.642 42.453 40.800 0.017 0.000 1.141 236 D HN -0.040 nan 8.370 nan 0.000 0.485 237 S N -0.141 115.573 115.700 0.025 0.000 2.440 237 S HA -0.135 4.335 4.470 0.001 0.000 0.240 237 S C 1.095 175.707 174.600 0.021 0.000 1.014 237 S CA 0.605 58.820 58.200 0.026 0.000 0.980 237 S CB -0.724 62.487 63.200 0.019 0.000 0.775 237 S HN 0.542 nan 8.310 nan 0.000 0.499 238 T N 4.218 118.782 114.554 0.015 0.000 2.708 238 T HA 0.182 4.533 4.350 0.001 0.000 0.271 238 T C 0.486 175.192 174.700 0.009 0.000 0.985 238 T CA 0.432 62.536 62.100 0.008 0.000 1.229 238 T CB -0.268 68.603 68.868 0.006 0.000 0.934 238 T HN 0.576 nan 8.240 nan 0.000 0.522 239 T N 0.457 115.011 114.554 0.000 0.000 2.845 239 T HA 0.652 5.002 4.350 0.001 0.000 0.288 239 T C -0.025 174.663 174.700 -0.021 0.000 0.980 239 T CA -0.969 61.128 62.100 -0.005 0.000 1.071 239 T CB 1.314 70.173 68.868 -0.016 0.000 0.941 239 T HN 0.627 nan 8.240 nan 0.000 0.487 240 E N 2.292 122.480 120.200 -0.020 0.000 2.267 240 E HA 0.571 4.922 4.350 0.001 0.000 0.248 240 E C -3.035 173.538 176.600 -0.046 0.000 0.899 240 E CA -2.368 54.014 56.400 -0.030 0.000 0.764 240 E CB 0.384 30.075 29.700 -0.016 0.000 1.227 240 E HN 0.661 nan 8.360 nan 0.000 0.421 241 P HA 0.073 nan 4.420 nan 0.000 0.269 241 P C 0.362 177.612 177.300 -0.082 0.000 1.211 241 P CA -0.383 62.655 63.100 -0.104 0.000 0.781 241 P CB 0.669 32.298 31.700 -0.119 0.000 0.877 242 L N 0.878 122.039 121.223 -0.103 0.000 2.540 242 L HA 0.183 4.523 4.340 0.001 0.000 0.215 242 L C 0.357 177.192 176.870 -0.059 0.000 1.204 242 L CA 0.029 54.822 54.840 -0.078 0.000 0.841 242 L CB 0.262 42.254 42.059 -0.112 0.000 1.420 242 L HN 0.297 nan 8.230 nan 0.000 0.519 243 D N -0.410 119.975 120.400 -0.026 0.000 2.472 243 D HA 0.285 4.925 4.640 0.001 0.000 0.234 243 D C 0.869 177.196 176.300 0.046 0.000 1.088 243 D CA -0.072 53.928 54.000 0.000 0.000 0.882 243 D CB 0.867 41.672 40.800 0.010 0.000 1.037 243 D HN 0.269 nan 8.370 nan 0.000 0.520 244 I N 1.758 122.340 120.570 0.019 0.000 2.277 244 I HA -0.123 4.047 4.170 0.001 0.000 0.243 244 I C 2.401 178.571 176.117 0.087 0.000 1.094 244 I CA 0.448 61.792 61.300 0.074 0.000 1.393 244 I CB -0.069 37.928 38.000 -0.005 0.000 1.078 244 I HN 0.427 nan 8.210 nan 0.000 0.417 245 A N 0.013 122.852 122.820 0.032 0.000 1.929 245 A HA -0.333 3.988 4.320 0.001 0.000 0.221 245 A C 2.466 180.062 177.584 0.021 0.000 1.211 245 A CA 2.861 54.908 52.037 0.018 0.000 0.657 245 A CB -0.908 18.093 19.000 0.002 0.000 0.827 245 A HN 0.424 nan 8.150 nan 0.000 0.462 246 S N -2.824 112.892 115.700 0.028 0.000 2.371 246 S HA -0.045 4.425 4.470 0.001 0.000 0.219 246 S C 1.804 176.405 174.600 0.002 0.000 1.040 246 S CA 0.862 59.067 58.200 0.009 0.000 0.958 246 S CB -0.537 62.666 63.200 0.006 0.000 0.860 246 S HN 0.700 nan 8.310 nan 0.000 0.487 247 Y N 2.349 122.616 120.300 -0.055 0.000 2.219 247 Y HA -0.218 4.333 4.550 0.001 0.000 0.283 247 Y C 1.511 177.378 175.900 -0.054 0.000 1.191 247 Y CA 1.619 59.679 58.100 -0.067 0.000 1.199 247 Y CB -0.359 38.048 38.460 -0.087 0.000 0.972 247 Y HN 0.251 nan 8.280 nan 0.000 0.527 248 L N -1.417 119.754 121.223 -0.086 0.000 1.995 248 L HA -0.155 4.185 4.340 0.001 0.000 0.206 248 L C 2.429 179.207 176.870 -0.154 0.000 1.098 248 L CA 1.085 55.850 54.840 -0.125 0.000 0.762 248 L CB -1.079 41.009 42.059 0.049 0.000 0.900 248 L HN 0.046 nan 8.230 nan 0.000 0.441 249 V N 0.419 120.286 119.914 -0.077 0.000 2.252 249 V HA -0.414 3.707 4.120 0.001 0.000 0.255 249 V C 3.161 179.197 176.094 -0.097 0.000 1.071 249 V CA 3.019 65.280 62.300 -0.066 0.000 1.050 249 V CB -1.844 29.953 31.823 -0.043 0.000 0.654 249 V HN 0.647 nan 8.190 nan 0.000 0.448 250 R N -0.009 120.418 120.500 -0.122 0.000 2.091 250 R HA -0.201 4.139 4.340 0.001 0.000 0.238 250 R C 1.931 178.115 176.300 -0.193 0.000 1.136 250 R CA 2.354 58.372 56.100 -0.137 0.000 0.959 250 R CB -1.209 29.014 30.300 -0.130 0.000 0.856 250 R HN 0.703 nan 8.270 nan 0.000 0.437 251 N N -1.328 117.179 118.700 -0.322 0.000 2.571 251 N HA 0.064 4.805 4.740 0.001 0.000 0.195 251 N C 1.704 177.063 175.510 -0.252 0.000 1.040 251 N CA 1.340 54.160 53.050 -0.384 0.000 0.890 251 N CB 0.699 38.694 38.487 -0.822 0.000 1.233 251 N HN 0.208 nan 8.380 nan 0.000 0.435 252 V N 0.744 120.516 119.914 -0.236 0.000 2.685 252 V HA 0.225 4.346 4.120 0.001 0.000 0.244 252 V C 1.116 177.187 176.094 -0.038 0.000 1.054 252 V CA 0.586 62.837 62.300 -0.082 0.000 1.076 252 V CB -0.148 31.662 31.823 -0.023 0.000 0.725 252 V HN 0.040 nan 8.190 nan 0.000 0.467 253 L N 0.000 121.194 121.223 -0.049 0.000 2.949 253 L HA 0.000 4.341 4.340 0.001 0.000 0.249 253 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 253 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502