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 3fmr_1_A DATA FIRST_RESID 3 DATA SEQUENCE CILLNQAEEL PIEFLPKDGV YGKGKLFDSR NMEIENFTES DILQDARRAA DATA SEQUENCE EAHRRARYRV QSIVRPGITL LEIVRSIEDS TRTLLKGERN NGIGFPAGMS DATA SEQUENCE MNSCAAHYTV NPGEQDIVLK EDDVLKIDFG THSDGRIMDS AFTVAFKENL DATA SEQUENCE EPLLVAAREG TETGIKSLGV DVRVCDIGRD INEVISSYEV EIGGRMWPIR DATA SEQUENCE PISDLHGHSI SQFRIHGGIS IPAVNNRDTT RIKGDSFYAV ETFATTGKGS DATA SEQUENCE IDDRPPCSHF VLNTYKSRKL FNKDLIKVYE FVKDSLGTLP FSPRHLDYYG DATA SEQUENCE LVKGGSLKSV NLLTMMGLLT PYPPLNDIDG CKVAQFEHTV YLSEHGKEVL DATA SEQUENCE TRGDDY 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 175.031 174.990 0.068 0.000 1.270 3 C CA 0.000 59.124 59.018 0.177 0.000 1.963 3 C CB 0.000 27.843 27.740 0.171 0.000 2.134 4 I N 3.915 124.495 120.570 0.016 0.000 2.662 4 I HA 0.683 4.857 4.170 0.006 0.000 0.291 4 I C 1.154 177.287 176.117 0.027 0.000 1.046 4 I CA -0.135 61.180 61.300 0.025 0.000 1.361 4 I CB 1.046 39.060 38.000 0.022 0.000 1.429 4 I HN 0.879 nan 8.210 nan 0.000 0.558 5 L N 3.574 124.814 121.223 0.028 0.000 4.081 5 L HA -0.272 4.072 4.340 0.006 0.000 0.374 5 L C -0.179 176.707 176.870 0.027 0.000 0.713 5 L CA 1.897 56.750 54.840 0.022 0.000 2.809 5 L CB -1.263 40.811 42.059 0.025 0.000 0.820 5 L HN 0.684 nan 8.230 nan 0.000 0.697 6 L N 2.476 123.730 121.223 0.052 0.000 2.477 6 L HA 0.154 4.498 4.340 0.006 0.000 0.272 6 L C 0.727 177.610 176.870 0.023 0.000 1.157 6 L CA -0.137 54.733 54.840 0.051 0.000 0.889 6 L CB -0.082 41.995 42.059 0.030 0.000 1.158 6 L HN 0.252 nan 8.230 nan 0.000 0.473 7 N N 2.448 121.160 118.700 0.019 0.000 2.407 7 N HA 0.025 4.769 4.740 0.006 0.000 0.250 7 N C 0.357 175.839 175.510 -0.046 0.000 1.236 7 N CA 0.072 53.116 53.050 -0.010 0.000 0.879 7 N CB 0.493 38.972 38.487 -0.012 0.000 1.088 7 N HN 0.690 nan 8.380 nan 0.000 0.450 8 Q N 0.349 120.121 119.800 -0.047 0.000 2.244 8 Q HA 0.449 4.793 4.340 0.006 0.000 0.278 8 Q C -0.105 175.813 176.000 -0.137 0.000 1.093 8 Q CA -0.272 55.489 55.803 -0.069 0.000 0.916 8 Q CB -0.192 nan 28.738 nan 0.000 1.159 8 Q HN 0.731 nan 8.270 nan 0.000 0.384 9 A N 2.444 125.125 122.820 -0.232 0.000 2.303 9 A HA 0.739 5.062 4.320 0.006 0.000 0.320 9 A C 0.253 177.638 177.584 -0.333 0.000 1.192 9 A CA 0.078 51.847 52.037 -0.446 0.000 0.821 9 A CB 0.750 19.168 19.000 -0.970 0.000 1.188 9 A HN 1.296 nan 8.150 nan 0.000 0.492 10 E N 2.283 122.361 120.200 -0.204 0.000 2.257 10 E HA 0.335 4.689 4.350 0.006 0.000 0.278 10 E C -0.012 176.632 176.600 0.073 0.000 1.049 10 E CA -0.396 55.978 56.400 -0.043 0.000 0.876 10 E CB 0.062 29.763 29.700 0.003 0.000 1.035 10 E HN 0.776 nan 8.360 nan 0.000 0.419 11 E N 0.893 121.150 120.200 0.095 0.000 2.534 11 E HA 0.126 4.480 4.350 0.006 0.000 0.264 11 E C -0.304 176.398 176.600 0.169 0.000 0.981 11 E CA 0.338 56.840 56.400 0.170 0.000 0.948 11 E CB 0.377 30.138 29.700 0.102 0.000 0.934 11 E HN 0.528 nan 8.360 nan 0.000 0.459 12 L N 4.595 125.924 121.223 0.176 0.000 2.330 12 L HA 0.390 4.734 4.340 0.006 0.000 0.271 12 L C -2.175 174.732 176.870 0.062 0.000 1.013 12 L CA -2.270 52.631 54.840 0.102 0.000 0.816 12 L CB 1.416 43.519 42.059 0.072 0.000 1.287 12 L HN 0.393 nan 8.230 nan 0.000 0.435 13 P HA 0.020 nan 4.420 nan 0.000 0.261 13 P C -0.739 176.578 177.300 0.029 0.000 1.183 13 P CA -0.009 63.113 63.100 0.037 0.000 0.761 13 P CB 0.084 31.805 31.700 0.036 0.000 0.785 14 I N 4.588 125.175 120.570 0.027 0.000 2.293 14 I HA 0.107 4.281 4.170 0.006 0.000 0.299 14 I C 1.198 177.335 176.117 0.033 0.000 1.153 14 I CA 0.313 61.624 61.300 0.019 0.000 1.302 14 I CB -1.206 36.801 38.000 0.013 0.000 1.460 14 I HN 0.532 nan 8.210 nan 0.000 0.552 15 E N 5.562 125.787 120.200 0.040 0.000 2.445 15 E HA 0.362 4.716 4.350 0.006 0.000 0.273 15 E C -1.252 175.413 176.600 0.108 0.000 0.961 15 E CA -0.838 55.610 56.400 0.079 0.000 0.807 15 E CB 1.713 31.457 29.700 0.073 0.000 1.362 15 E HN 0.049 nan 8.360 nan 0.000 0.453 16 F N 1.338 121.297 119.950 0.014 0.000 2.529 16 F HA 0.259 4.790 4.527 0.006 0.000 0.365 16 F C -0.442 175.384 175.800 0.043 0.000 1.102 16 F CA -0.226 57.784 58.000 0.016 0.000 1.271 16 F CB 0.459 39.469 39.000 0.016 0.000 1.120 16 F HN 0.305 nan 8.300 nan 0.000 0.579 17 L N 8.580 129.290 121.223 -0.855 0.000 2.287 17 L HA 0.350 4.694 4.340 0.006 0.000 0.280 17 L C -2.250 174.187 176.870 -0.722 0.000 1.055 17 L CA -2.080 52.446 54.840 -0.523 0.000 0.863 17 L CB 0.477 42.304 42.059 -0.386 0.000 1.245 17 L HN 0.480 nan 8.230 nan 0.000 0.432 18 P HA -0.020 nan 4.420 nan 0.000 0.266 18 P C 0.414 177.768 177.300 0.091 0.000 1.195 18 P CA -0.068 63.077 63.100 0.075 0.000 0.768 18 P CB 0.874 32.667 31.700 0.155 0.000 0.838 19 K N 2.344 122.824 120.400 0.134 0.000 2.211 19 K HA -0.150 4.174 4.320 0.006 0.000 0.203 19 K C 1.689 178.361 176.600 0.120 0.000 1.050 19 K CA 1.918 58.271 56.287 0.110 0.000 0.945 19 K CB -0.441 32.125 32.500 0.110 0.000 0.732 19 K HN 0.575 nan 8.250 nan 0.000 0.451 20 D N 0.120 120.578 120.400 0.096 0.000 2.347 20 D HA 0.079 4.723 4.640 0.006 0.000 0.213 20 D C 0.838 177.134 176.300 -0.006 0.000 0.985 20 D CA 0.516 54.545 54.000 0.048 0.000 0.879 20 D CB -0.296 40.526 40.800 0.036 0.000 0.919 20 D HN 0.422 nan 8.370 nan 0.000 0.526 21 G N -0.517 108.266 108.800 -0.027 0.000 2.630 21 G HA2 0.376 4.339 3.960 0.006 0.000 0.236 21 G HA3 0.376 4.339 3.960 0.006 0.000 0.236 21 G C 0.137 174.705 174.900 -0.553 0.000 1.248 21 G CA -0.056 44.843 45.100 -0.335 0.000 0.844 21 G HN 0.405 nan 8.290 nan 0.000 0.588 22 V N 1.882 121.419 119.914 -0.629 0.000 2.406 22 V HA 0.305 4.429 4.120 0.006 0.000 0.272 22 V C -0.759 174.914 176.094 -0.701 0.000 1.043 22 V CA -0.236 61.785 62.300 -0.465 0.000 0.915 22 V CB 0.087 31.762 31.823 -0.248 0.000 0.988 22 V HN 0.527 nan 8.190 nan 0.000 0.466 23 Y N 2.076 122.347 120.300 -0.048 0.000 2.468 23 Y HA 0.639 5.193 4.550 0.007 0.000 0.342 23 Y C 0.967 176.838 175.900 -0.049 0.000 1.021 23 Y CA -0.847 57.220 58.100 -0.054 0.000 1.079 23 Y CB 1.426 39.846 38.460 -0.067 0.000 1.226 23 Y HN 0.692 nan 8.280 nan 0.000 0.460 24 G N 2.617 111.482 108.800 0.109 0.000 2.305 24 G HA2 0.106 4.069 3.960 0.006 0.000 0.243 24 G HA3 0.106 4.069 3.960 0.006 0.000 0.243 24 G C -0.435 174.478 174.900 0.021 0.000 1.288 24 G CA -0.571 44.550 45.100 0.036 0.000 0.901 24 G HN 0.546 nan 8.290 nan 0.000 0.516 25 K N 1.569 121.963 120.400 -0.010 0.000 2.270 25 K HA 0.351 4.674 4.320 0.006 0.000 0.276 25 K C 1.041 177.619 176.600 -0.036 0.000 1.023 25 K CA -0.014 56.257 56.287 -0.027 0.000 0.955 25 K CB 1.167 33.633 32.500 -0.058 0.000 0.975 25 K HN 0.524 nan 8.250 nan 0.000 0.471 26 G N 1.792 110.576 108.800 -0.027 0.000 2.562 26 G HA2 0.126 4.090 3.960 0.006 0.000 0.275 26 G HA3 0.126 4.090 3.960 0.006 0.000 0.275 26 G C -0.605 174.263 174.900 -0.054 0.000 1.196 26 G CA -0.675 44.408 45.100 -0.028 0.000 0.908 26 G HN 0.449 nan 8.290 nan 0.000 0.524 27 K N -0.311 120.058 120.400 -0.051 0.000 2.401 27 K HA 0.161 4.485 4.320 0.006 0.000 0.278 27 K C -0.750 175.721 176.600 -0.216 0.000 1.018 27 K CA -0.351 55.828 56.287 -0.181 0.000 0.981 27 K CB 1.298 33.690 32.500 -0.180 0.000 0.933 27 K HN 0.134 nan 8.250 nan 0.000 0.477 28 L N 3.999 124.993 121.223 -0.382 0.000 2.309 28 L HA 0.446 4.790 4.340 0.006 0.000 0.282 28 L C -1.212 175.338 176.870 -0.532 0.000 1.036 28 L CA -0.058 54.622 54.840 -0.266 0.000 0.806 28 L CB 0.477 42.431 42.059 -0.175 0.000 1.220 28 L HN 0.394 nan 8.230 nan 0.000 0.429 29 F N 2.284 122.218 119.950 -0.027 0.000 2.540 29 F HA 0.389 4.919 4.527 0.006 0.000 0.317 29 F C 0.268 176.057 175.800 -0.018 0.000 1.104 29 F CA -1.040 56.944 58.000 -0.027 0.000 0.913 29 F CB 1.323 40.304 39.000 -0.032 0.000 1.170 29 F HN 0.611 nan 8.300 nan 0.000 0.450 30 D N -0.075 120.409 120.400 0.140 0.000 2.289 30 D HA 0.026 4.670 4.640 0.006 0.000 0.266 30 D C 1.260 177.604 176.300 0.073 0.000 1.243 30 D CA 0.180 54.228 54.000 0.080 0.000 1.019 30 D CB -0.218 40.611 40.800 0.050 0.000 1.126 30 D HN 0.393 nan 8.370 nan 0.000 0.541 31 S N -2.141 113.581 115.700 0.036 0.000 2.561 31 S HA 0.012 4.486 4.470 0.006 0.000 0.225 31 S C 1.420 176.026 174.600 0.009 0.000 0.977 31 S CA -0.012 58.196 58.200 0.013 0.000 0.926 31 S CB -0.300 62.898 63.200 -0.002 0.000 0.769 31 S HN 0.436 nan 8.310 nan 0.000 0.533 32 R N 0.963 121.479 120.500 0.026 0.000 2.468 32 R HA 0.291 4.635 4.340 0.006 0.000 0.280 32 R C -0.256 176.059 176.300 0.026 0.000 0.963 32 R CA -0.064 56.046 56.100 0.018 0.000 1.083 32 R CB 0.050 30.362 30.300 0.020 0.000 1.200 32 R HN 0.261 nan 8.270 nan 0.000 0.541 33 N N 0.427 119.155 118.700 0.047 0.000 2.776 33 N HA -0.223 4.521 4.740 0.006 0.000 0.250 33 N C -0.540 175.095 175.510 0.210 0.000 1.112 33 N CA 1.092 54.171 53.050 0.048 0.000 0.733 33 N CB -0.987 37.444 38.487 -0.094 0.000 1.097 33 N HN 0.359 nan 8.380 nan 0.000 0.558 34 M N 1.003 120.728 119.600 0.208 0.000 2.188 34 M HA 0.148 4.632 4.480 0.006 0.000 0.357 34 M C 0.509 176.911 176.300 0.170 0.000 1.204 34 M CA -0.302 55.109 55.300 0.185 0.000 1.095 34 M CB 0.942 33.590 32.600 0.079 0.000 1.604 34 M HN 0.090 nan 8.290 nan 0.000 0.464 35 E N 5.238 125.472 120.200 0.057 0.000 2.376 35 E HA 0.280 4.634 4.350 0.006 0.000 0.266 35 E C -1.131 175.341 176.600 -0.213 0.000 1.009 35 E CA -0.198 56.010 56.400 -0.320 0.000 0.902 35 E CB 0.538 30.022 29.700 -0.361 0.000 0.972 35 E HN 0.621 nan 8.360 nan 0.000 0.439 36 I N -0.383 120.028 120.570 -0.265 0.000 2.892 36 I HA 0.594 4.768 4.170 0.006 0.000 0.306 36 I C 0.017 175.981 176.117 -0.255 0.000 1.078 36 I CA -1.151 60.041 61.300 -0.179 0.000 1.032 36 I CB 1.525 39.466 38.000 -0.099 0.000 1.229 36 I HN 0.470 nan 8.210 nan 0.000 0.435 37 E N 3.000 123.042 120.200 -0.264 0.000 2.413 37 E HA 0.069 4.423 4.350 0.006 0.000 0.263 37 E C -0.740 175.483 176.600 -0.629 0.000 1.015 37 E CA -0.176 55.944 56.400 -0.467 0.000 0.916 37 E CB 0.246 29.617 29.700 -0.549 0.000 0.947 37 E HN 0.675 nan 8.360 nan 0.000 0.440 38 N N 1.612 119.922 118.700 -0.650 0.000 2.501 38 N HA 0.321 5.065 4.740 0.006 0.000 0.245 38 N C -0.989 174.220 175.510 -0.502 0.000 0.974 38 N CA -0.756 52.019 53.050 -0.458 0.000 0.941 38 N CB 0.039 38.366 38.487 -0.267 0.000 1.122 38 N HN 0.509 nan 8.380 nan 0.000 0.507 39 F N -0.079 119.829 119.950 -0.070 0.000 2.678 39 F HA 0.106 4.636 4.527 0.006 0.000 0.305 39 F C 1.291 177.016 175.800 -0.125 0.000 1.090 39 F CA -0.529 57.425 58.000 -0.078 0.000 1.272 39 F CB 0.345 39.313 39.000 -0.054 0.000 1.060 39 F HN 0.275 nan 8.300 nan 0.000 0.576 40 T N -0.106 114.419 114.554 -0.049 0.000 2.888 40 T HA 0.298 4.652 4.350 0.006 0.000 0.301 40 T C -0.297 174.346 174.700 -0.095 0.000 1.001 40 T CA -0.213 61.785 62.100 -0.170 0.000 1.147 40 T CB 0.937 69.681 68.868 -0.207 0.000 0.931 40 T HN 0.192 nan 8.240 nan 0.000 0.541 41 E N 1.677 121.821 120.200 -0.094 0.000 2.366 41 E HA 0.603 4.956 4.350 0.006 0.000 0.278 41 E C -0.981 175.589 176.600 -0.050 0.000 0.923 41 E CA -1.043 55.324 56.400 -0.056 0.000 0.761 41 E CB 2.407 32.094 29.700 -0.022 0.000 1.231 41 E HN 0.900 nan 8.360 nan 0.000 0.443 42 S N 0.350 116.025 115.700 -0.042 0.000 2.643 42 S HA 0.221 4.694 4.470 0.006 0.000 0.266 42 S C -0.543 174.048 174.600 -0.015 0.000 1.130 42 S CA -0.703 57.483 58.200 -0.024 0.000 0.817 42 S CB 1.078 64.261 63.200 -0.028 0.000 1.107 42 S HN 0.336 nan 8.310 nan 0.000 0.471 43 D N 0.633 121.034 120.400 0.002 0.000 2.277 43 D HA 0.155 4.799 4.640 0.006 0.000 0.208 43 D C 1.727 178.031 176.300 0.007 0.000 0.962 43 D CA 0.748 54.754 54.000 0.010 0.000 0.865 43 D CB -0.252 40.561 40.800 0.021 0.000 0.939 43 D HN 0.527 nan 8.370 nan 0.000 0.510 44 I N 0.519 121.093 120.570 0.007 0.000 2.113 44 I HA -0.243 3.931 4.170 0.006 0.000 0.238 44 I C 2.260 178.380 176.117 0.005 0.000 1.070 44 I CA 0.898 62.212 61.300 0.023 0.000 1.332 44 I CB -0.149 37.881 38.000 0.050 0.000 1.044 44 I HN -0.050 nan 8.210 nan 0.000 0.402 45 L N 0.338 121.523 121.223 -0.064 0.000 2.362 45 L HA -0.209 4.135 4.340 0.006 0.000 0.219 45 L C 2.507 179.358 176.870 -0.031 0.000 1.134 45 L CA 0.692 55.476 54.840 -0.093 0.000 0.807 45 L CB -0.381 41.567 42.059 -0.184 0.000 0.927 45 L HN 0.338 nan 8.230 nan 0.000 0.447 46 Q N 0.373 120.165 119.800 -0.012 0.000 1.994 46 Q HA -0.205 4.139 4.340 0.006 0.000 0.198 46 Q C 1.741 177.738 176.000 -0.005 0.000 0.976 46 Q CA 1.906 57.722 55.803 0.022 0.000 0.828 46 Q CB -0.250 28.508 28.738 0.033 0.000 0.894 46 Q HN 0.319 nan 8.270 nan 0.000 0.432 47 D N 0.225 120.606 120.400 -0.033 0.000 2.116 47 D HA -0.203 4.440 4.640 0.006 0.000 0.193 47 D C 1.703 177.925 176.300 -0.131 0.000 0.998 47 D CA 1.849 55.796 54.000 -0.089 0.000 0.836 47 D CB -0.386 40.364 40.800 -0.084 0.000 0.951 47 D HN 0.462 nan 8.370 nan 0.000 0.449 48 A N 0.942 123.707 122.820 -0.092 0.000 1.940 48 A HA -0.194 4.130 4.320 0.006 0.000 0.219 48 A C 2.162 179.694 177.584 -0.087 0.000 1.176 48 A CA 1.315 53.291 52.037 -0.100 0.000 0.631 48 A CB -0.373 18.660 19.000 0.055 0.000 0.814 48 A HN 0.175 nan 8.150 nan 0.000 0.446 49 R N -1.497 118.961 120.500 -0.069 0.000 2.210 49 R HA 0.074 4.418 4.340 0.006 0.000 0.203 49 R C 2.376 178.551 176.300 -0.208 0.000 1.010 49 R CA 0.744 56.805 56.100 -0.066 0.000 1.008 49 R CB -0.159 30.153 30.300 0.020 0.000 0.923 49 R HN 0.540 nan 8.270 nan 0.000 0.469 50 R N 1.008 121.287 120.500 -0.368 0.000 2.073 50 R HA -0.041 4.303 4.340 0.006 0.000 0.229 50 R C 2.083 178.077 176.300 -0.509 0.000 1.120 50 R CA 1.389 56.993 56.100 -0.827 0.000 0.967 50 R CB -0.142 29.712 30.300 -0.743 0.000 0.862 50 R HN 0.165 nan 8.270 nan 0.000 0.436 51 A N 0.807 123.439 122.820 -0.313 0.000 1.933 51 A HA -0.107 4.217 4.320 0.006 0.000 0.218 51 A C 2.321 179.823 177.584 -0.136 0.000 1.175 51 A CA 1.656 53.568 52.037 -0.209 0.000 0.628 51 A CB -0.674 18.227 19.000 -0.166 0.000 0.814 51 A HN 0.533 nan 8.150 nan 0.000 0.444 52 A N -0.264 122.472 122.820 -0.140 0.000 1.877 52 A HA -0.163 4.161 4.320 0.006 0.000 0.216 52 A C 1.984 179.515 177.584 -0.087 0.000 1.186 52 A CA 2.150 54.133 52.037 -0.090 0.000 0.620 52 A CB -0.501 18.451 19.000 -0.079 0.000 0.822 52 A HN 0.523 nan 8.150 nan 0.000 0.443 53 E N 0.246 120.352 120.200 -0.158 0.000 2.110 53 E HA -0.066 4.288 4.350 0.006 0.000 0.193 53 E C 1.999 178.512 176.600 -0.145 0.000 0.988 53 E CA 1.558 57.868 56.400 -0.151 0.000 0.804 53 E CB -0.471 29.135 29.700 -0.157 0.000 0.745 53 E HN 0.472 nan 8.360 nan 0.000 0.458 54 A N 0.447 123.174 122.820 -0.156 0.000 1.902 54 A HA -0.238 4.086 4.320 0.006 0.000 0.217 54 A C 2.306 179.896 177.584 0.010 0.000 1.181 54 A CA 1.799 53.773 52.037 -0.104 0.000 0.623 54 A CB -0.993 17.926 19.000 -0.135 0.000 0.818 54 A HN 0.495 nan 8.150 nan 0.000 0.443 55 H N 0.008 119.061 119.070 -0.027 0.000 2.293 55 H HA -0.077 4.483 4.556 0.006 0.000 0.300 55 H C 2.360 177.752 175.328 0.107 0.000 1.082 55 H CA 1.997 58.104 56.048 0.098 0.000 1.308 55 H CB -0.123 29.600 29.762 -0.065 0.000 1.375 55 H HN 0.461 nan 8.280 nan 0.000 0.495 56 R N 0.182 120.738 120.500 0.094 0.000 2.103 56 R HA -0.133 4.211 4.340 0.006 0.000 0.234 56 R C 2.751 178.805 176.300 -0.411 0.000 1.132 56 R CA 1.556 57.527 56.100 -0.214 0.000 0.925 56 R CB -0.210 29.800 30.300 -0.482 0.000 0.842 56 R HN 0.348 nan 8.270 nan 0.000 0.430 57 R N 0.067 120.352 120.500 -0.357 0.000 2.119 57 R HA -0.186 4.158 4.340 0.006 0.000 0.246 57 R C 2.318 178.588 176.300 -0.052 0.000 1.146 57 R CA 1.693 57.655 56.100 -0.229 0.000 0.962 57 R CB -0.482 29.738 30.300 -0.133 0.000 0.863 57 R HN 0.283 nan 8.270 nan 0.000 0.442 58 A N 1.836 124.642 122.820 -0.022 0.000 1.873 58 A HA -0.184 4.140 4.320 0.006 0.000 0.215 58 A C 2.172 179.770 177.584 0.024 0.000 1.186 58 A CA 1.453 53.465 52.037 -0.042 0.000 0.616 58 A CB -0.468 18.444 19.000 -0.146 0.000 0.823 58 A HN 0.412 nan 8.150 nan 0.000 0.442 59 R N -2.195 118.432 120.500 0.210 0.000 2.115 59 R HA -0.150 4.194 4.340 0.006 0.000 0.230 59 R C 1.738 178.258 176.300 0.367 0.000 1.111 59 R CA 1.680 58.020 56.100 0.400 0.000 0.976 59 R CB -0.689 30.046 30.300 0.726 0.000 0.870 59 R HN 0.412 nan 8.270 nan 0.000 0.445 60 Y N 2.041 122.409 120.300 0.113 0.000 2.145 60 Y HA -0.174 4.380 4.550 0.006 0.000 0.286 60 Y C 2.740 178.674 175.900 0.056 0.000 1.145 60 Y CA 1.706 59.845 58.100 0.064 0.000 1.148 60 Y CB -0.697 37.793 38.460 0.050 0.000 0.981 60 Y HN 0.208 nan 8.280 nan 0.000 0.507 61 R N 0.170 120.804 120.500 0.223 0.000 2.092 61 R HA -0.081 4.263 4.340 0.006 0.000 0.231 61 R C 2.070 178.429 176.300 0.099 0.000 1.119 61 R CA 1.524 57.699 56.100 0.125 0.000 0.970 61 R CB -1.396 28.948 30.300 0.074 0.000 0.864 61 R HN 0.160 nan 8.270 nan 0.000 0.440 62 V N 0.898 120.874 119.914 0.103 0.000 2.490 62 V HA -0.215 3.908 4.120 0.006 0.000 0.250 62 V C 1.910 178.092 176.094 0.146 0.000 1.061 62 V CA 2.129 64.487 62.300 0.097 0.000 1.064 62 V CB -0.293 31.578 31.823 0.078 0.000 0.670 62 V HN 0.547 nan 8.190 nan 0.000 0.461 63 Q N -0.424 119.480 119.800 0.174 0.000 2.172 63 Q HA -0.143 4.200 4.340 0.006 0.000 0.200 63 Q C 2.396 178.465 176.000 0.115 0.000 0.964 63 Q CA 1.608 57.506 55.803 0.159 0.000 0.855 63 Q CB -0.264 28.535 28.738 0.102 0.000 0.918 63 Q HN 0.753 nan 8.270 nan 0.000 0.444 64 S N 0.956 116.712 115.700 0.093 0.000 2.400 64 S HA -0.154 4.320 4.470 0.006 0.000 0.232 64 S C 1.884 176.526 174.600 0.070 0.000 1.025 64 S CA 1.328 59.570 58.200 0.070 0.000 0.993 64 S CB -0.322 62.915 63.200 0.061 0.000 0.808 64 S HN 0.566 nan 8.310 nan 0.000 0.478 65 I N 0.225 120.841 120.570 0.077 0.000 3.265 65 I HA 0.323 4.497 4.170 0.006 0.000 0.282 65 I C 0.491 176.659 176.117 0.084 0.000 1.207 65 I CA -0.299 61.040 61.300 0.066 0.000 1.449 65 I CB -0.213 37.817 38.000 0.050 0.000 1.121 65 I HN 0.161 nan 8.210 nan 0.000 0.442 66 V N 2.763 122.753 119.914 0.126 0.000 2.673 66 V HA 0.411 4.535 4.120 0.006 0.000 0.303 66 V C 0.089 176.306 176.094 0.205 0.000 1.046 66 V CA -0.270 62.135 62.300 0.175 0.000 1.126 66 V CB 0.077 32.034 31.823 0.223 0.000 0.934 66 V HN 0.790 nan 8.190 nan 0.000 0.487 67 R N 2.510 123.097 120.500 0.145 0.000 2.739 67 R HA 0.460 4.804 4.340 0.006 0.000 0.266 67 R C -3.495 172.666 176.300 -0.231 0.000 1.044 67 R CA -1.669 54.369 56.100 -0.103 0.000 0.885 67 R CB 0.808 31.056 30.300 -0.088 0.000 1.260 67 R HN 0.448 nan 8.270 nan 0.000 0.477 68 P HA 0.066 nan 4.420 nan 0.000 0.264 68 P C 0.654 177.867 177.300 -0.145 0.000 1.183 68 P CA 1.969 64.876 63.100 -0.322 0.000 0.763 68 P CB 0.622 32.092 31.700 -0.384 0.000 0.807 69 G N 2.798 111.559 108.800 -0.065 0.000 2.376 69 G HA2 -0.221 3.743 3.960 0.006 0.000 0.208 69 G HA3 -0.221 3.743 3.960 0.006 0.000 0.208 69 G C 0.240 175.135 174.900 -0.008 0.000 1.032 69 G CA -0.276 44.803 45.100 -0.036 0.000 0.641 69 G HN 0.601 nan 8.290 nan 0.000 0.503 70 I N 3.233 123.804 120.570 0.003 0.000 2.754 70 I HA 0.434 4.608 4.170 0.006 0.000 0.285 70 I C 1.247 177.384 176.117 0.034 0.000 1.166 70 I CA 0.703 62.018 61.300 0.024 0.000 1.417 70 I CB 1.007 39.032 38.000 0.042 0.000 1.382 70 I HN 0.446 nan 8.210 nan 0.000 0.588 71 T N 4.878 119.451 114.554 0.032 0.000 2.907 71 T HA 0.324 4.678 4.350 0.006 0.000 0.284 71 T C 1.311 176.037 174.700 0.043 0.000 1.004 71 T CA -0.884 61.238 62.100 0.036 0.000 1.063 71 T CB 1.590 70.476 68.868 0.030 0.000 0.992 71 T HN 0.571 nan 8.240 nan 0.000 0.483 72 L N 1.102 122.358 121.223 0.055 0.000 2.129 72 L HA -0.103 4.240 4.340 0.006 0.000 0.212 72 L C 2.382 179.280 176.870 0.046 0.000 1.087 72 L CA 1.016 55.894 54.840 0.064 0.000 0.757 72 L CB -0.687 41.434 42.059 0.103 0.000 0.896 72 L HN 0.616 nan 8.230 nan 0.000 0.434 73 L N 0.093 121.339 121.223 0.039 0.000 2.005 73 L HA -0.183 4.161 4.340 0.006 0.000 0.207 73 L C 2.310 179.186 176.870 0.010 0.000 1.072 73 L CA 1.726 56.579 54.840 0.021 0.000 0.744 73 L CB -0.531 41.541 42.059 0.021 0.000 0.895 73 L HN 0.120 nan 8.230 nan 0.000 0.433 74 E N -0.304 119.905 120.200 0.015 0.000 2.108 74 E HA -0.283 4.070 4.350 0.006 0.000 0.203 74 E C 2.134 178.734 176.600 0.000 0.000 1.022 74 E CA 2.497 58.902 56.400 0.009 0.000 0.823 74 E CB -0.278 29.432 29.700 0.016 0.000 0.744 74 E HN 0.592 nan 8.360 nan 0.000 0.456 75 I N -0.160 120.413 120.570 0.006 0.000 2.142 75 I HA -0.268 3.906 4.170 0.006 0.000 0.240 75 I C 2.246 178.336 176.117 -0.046 0.000 1.078 75 I CA 0.806 62.101 61.300 -0.008 0.000 1.343 75 I CB -0.431 37.574 38.000 0.008 0.000 1.046 75 I HN 0.029 nan 8.210 nan 0.000 0.405 76 V N 1.028 120.922 119.914 -0.033 0.000 2.282 76 V HA -0.337 3.787 4.120 0.006 0.000 0.249 76 V C 2.648 178.701 176.094 -0.069 0.000 1.057 76 V CA 2.220 64.488 62.300 -0.053 0.000 1.032 76 V CB -0.975 30.830 31.823 -0.030 0.000 0.645 76 V HN 0.437 nan 8.190 nan 0.000 0.447 77 R N 0.145 120.619 120.500 -0.044 0.000 2.083 77 R HA -0.205 4.139 4.340 0.006 0.000 0.237 77 R C 2.689 178.954 176.300 -0.059 0.000 1.137 77 R CA 1.987 58.063 56.100 -0.039 0.000 0.951 77 R CB -0.523 29.767 30.300 -0.016 0.000 0.851 77 R HN 0.525 nan 8.270 nan 0.000 0.434 78 S N 0.302 115.966 115.700 -0.059 0.000 2.370 78 S HA -0.122 4.351 4.470 0.006 0.000 0.226 78 S C 2.015 176.538 174.600 -0.128 0.000 1.033 78 S CA 1.377 59.536 58.200 -0.069 0.000 1.011 78 S CB -0.260 62.913 63.200 -0.046 0.000 0.852 78 S HN 0.413 nan 8.310 nan 0.000 0.457 79 I N 1.054 121.508 120.570 -0.194 0.000 2.286 79 I HA -0.142 4.032 4.170 0.006 0.000 0.248 79 I C 2.607 178.559 176.117 -0.276 0.000 1.115 79 I CA 1.467 62.555 61.300 -0.354 0.000 1.392 79 I CB -0.381 37.289 38.000 -0.549 0.000 1.065 79 I HN 0.463 nan 8.210 nan 0.000 0.418 80 E N 0.637 120.730 120.200 -0.180 0.000 2.051 80 E HA -0.171 4.183 4.350 0.006 0.000 0.189 80 E C 1.704 178.219 176.600 -0.142 0.000 0.979 80 E CA 0.959 57.271 56.400 -0.147 0.000 0.803 80 E CB -0.044 29.592 29.700 -0.107 0.000 0.761 80 E HN 0.407 nan 8.360 nan 0.000 0.451 81 D N 0.750 121.086 120.400 -0.107 0.000 2.133 81 D HA -0.131 4.513 4.640 0.006 0.000 0.195 81 D C 2.095 178.354 176.300 -0.068 0.000 0.997 81 D CA 1.057 55.013 54.000 -0.074 0.000 0.840 81 D CB -0.300 40.476 40.800 -0.039 0.000 0.947 81 D HN -0.045 nan 8.370 nan 0.000 0.452 82 S N 0.050 115.701 115.700 -0.082 0.000 2.343 82 S HA -0.135 4.339 4.470 0.006 0.000 0.219 82 S C 2.163 176.720 174.600 -0.073 0.000 1.033 82 S CA 1.651 59.810 58.200 -0.070 0.000 1.014 82 S CB -0.543 62.605 63.200 -0.086 0.000 0.915 82 S HN 0.315 nan 8.310 nan 0.000 0.435 83 T N 2.480 116.971 114.554 -0.105 0.000 2.653 83 T HA -0.163 4.191 4.350 0.006 0.000 0.268 83 T C 1.844 176.501 174.700 -0.072 0.000 1.035 83 T CA 1.318 63.362 62.100 -0.092 0.000 1.154 83 T CB -0.308 68.498 68.868 -0.103 0.000 0.862 83 T HN 0.351 nan 8.240 nan 0.000 0.441 84 R N 0.344 120.793 120.500 -0.085 0.000 2.120 84 R HA -0.045 4.299 4.340 0.006 0.000 0.234 84 R C 2.635 178.946 176.300 0.019 0.000 1.123 84 R CA 1.416 57.481 56.100 -0.058 0.000 0.975 84 R CB -0.534 29.692 30.300 -0.123 0.000 0.866 84 R HN 0.361 nan 8.270 nan 0.000 0.446 85 T N 1.290 115.857 114.554 0.022 0.000 2.894 85 T HA 0.035 4.389 4.350 0.006 0.000 0.258 85 T C 1.894 176.670 174.700 0.127 0.000 1.043 85 T CA 0.621 62.768 62.100 0.079 0.000 1.141 85 T CB -0.007 68.891 68.868 0.051 0.000 0.873 85 T HN 0.089 nan 8.240 nan 0.000 0.449 86 L N 0.229 121.469 121.223 0.028 0.000 2.131 86 L HA 0.069 4.413 4.340 0.006 0.000 0.210 86 L C 1.360 178.162 176.870 -0.114 0.000 1.092 86 L CA 1.197 56.006 54.840 -0.050 0.000 0.759 86 L CB -0.117 41.887 42.059 -0.092 0.000 0.903 86 L HN 0.220 nan 8.230 nan 0.000 0.435 87 L N -0.826 120.389 121.223 -0.012 0.000 3.366 87 L HA 0.170 4.514 4.340 0.006 0.000 0.304 87 L C 0.344 177.299 176.870 0.141 0.000 1.292 87 L CA -0.310 54.508 54.840 -0.036 0.000 1.012 87 L CB 0.464 42.435 42.059 -0.145 0.000 1.414 87 L HN 0.015 nan 8.230 nan 0.000 0.603 88 K N 1.061 121.649 120.400 0.314 0.000 2.530 88 K HA 0.154 4.477 4.320 0.006 0.000 0.280 88 K C 1.158 177.885 176.600 0.211 0.000 1.004 88 K CA 1.471 57.885 56.287 0.212 0.000 1.071 88 K CB 0.381 32.953 32.500 0.119 0.000 0.876 88 K HN 0.331 nan 8.250 nan 0.000 0.487 89 G N 2.811 111.683 108.800 0.120 0.000 2.307 89 G HA2 -0.182 3.782 3.960 0.006 0.000 0.210 89 G HA3 -0.182 3.782 3.960 0.006 0.000 0.210 89 G C -0.187 174.770 174.900 0.096 0.000 1.005 89 G CA -0.270 44.890 45.100 0.100 0.000 0.634 89 G HN 0.629 nan 8.290 nan 0.000 0.496 90 E N 1.122 121.363 120.200 0.069 0.000 2.409 90 E HA 0.290 4.644 4.350 0.006 0.000 0.257 90 E C 0.897 177.579 176.600 0.137 0.000 1.150 90 E CA -0.474 55.949 56.400 0.039 0.000 0.942 90 E CB 0.267 29.838 29.700 -0.214 0.000 0.979 90 E HN 0.394 nan 8.360 nan 0.000 0.447 91 R N 2.115 122.791 120.500 0.294 0.000 2.494 91 R HA -0.146 4.198 4.340 0.006 0.000 0.291 91 R C 0.506 176.988 176.300 0.304 0.000 0.953 91 R CA 0.322 56.592 56.100 0.282 0.000 1.098 91 R CB -0.194 30.307 30.300 0.335 0.000 0.911 91 R HN 0.488 nan 8.270 nan 0.000 0.407 92 N N 2.528 121.347 118.700 0.199 0.000 2.708 92 N HA -0.260 4.484 4.740 0.006 0.000 0.251 92 N C -0.912 174.669 175.510 0.118 0.000 1.123 92 N CA 1.249 54.422 53.050 0.205 0.000 0.739 92 N CB -0.952 37.609 38.487 0.122 0.000 1.113 92 N HN 0.828 nan 8.380 nan 0.000 0.561 93 N N -1.928 116.839 118.700 0.113 0.000 2.735 93 N HA -0.203 4.541 4.740 0.006 0.000 0.248 93 N C 1.090 176.572 175.510 -0.047 0.000 1.083 93 N CA 2.065 55.137 53.050 0.035 0.000 0.703 93 N CB -1.477 37.021 38.487 0.017 0.000 1.005 93 N HN 1.063 nan 8.380 nan 0.000 0.550 94 G N -0.756 107.974 108.800 -0.116 0.000 2.284 94 G HA2 -0.317 3.647 3.960 0.006 0.000 0.230 94 G HA3 -0.317 3.647 3.960 0.006 0.000 0.230 94 G C 0.216 175.098 174.900 -0.030 0.000 1.021 94 G CA 0.098 45.046 45.100 -0.253 0.000 0.619 94 G HN 0.432 nan 8.290 nan 0.000 0.510 95 I N 2.798 123.375 120.570 0.011 0.000 2.752 95 I HA 0.269 4.443 4.170 0.006 0.000 0.286 95 I C 1.907 178.104 176.117 0.134 0.000 1.180 95 I CA 0.901 62.200 61.300 -0.001 0.000 1.404 95 I CB 0.809 38.703 38.000 -0.176 0.000 1.389 95 I HN 0.196 nan 8.210 nan 0.000 0.549 96 G N 7.064 115.915 108.800 0.085 0.000 2.453 96 G HA2 0.114 4.078 3.960 0.006 0.000 0.215 96 G HA3 0.114 4.078 3.960 0.006 0.000 0.215 96 G C 0.217 175.245 174.900 0.214 0.000 1.147 96 G CA 0.351 45.526 45.100 0.126 0.000 0.802 96 G HN 0.651 nan 8.290 nan 0.000 0.535 97 F N -2.986 117.054 119.950 0.149 0.000 2.807 97 F HA 0.619 5.150 4.527 0.006 0.000 0.316 97 F C -3.212 172.737 175.800 0.249 0.000 1.162 97 F CA -2.938 55.163 58.000 0.169 0.000 0.910 97 F CB 0.458 39.529 39.000 0.118 0.000 1.314 97 F HN -0.284 nan 8.300 nan 0.000 0.454 98 P HA 0.258 nan 4.420 nan 0.000 0.265 98 P C -0.614 176.825 177.300 0.232 0.000 1.193 98 P CA 0.150 63.362 63.100 0.187 0.000 0.765 98 P CB 0.628 32.079 31.700 -0.415 0.000 0.823 99 A N 4.006 126.906 122.820 0.133 0.000 2.473 99 A HA 0.421 4.745 4.320 0.006 0.000 0.282 99 A C 1.117 178.831 177.584 0.216 0.000 1.163 99 A CA 0.237 52.377 52.037 0.173 0.000 0.827 99 A CB -0.902 18.117 19.000 0.031 0.000 1.098 99 A HN 0.621 nan 8.150 nan 0.000 0.515 100 G N 2.066 111.076 108.800 0.349 0.000 2.491 100 G HA2 0.468 4.432 3.960 0.006 0.000 0.242 100 G HA3 0.468 4.432 3.960 0.006 0.000 0.242 100 G C 0.145 175.169 174.900 0.207 0.000 1.266 100 G CA -0.358 44.944 45.100 0.336 0.000 0.844 100 G HN 0.586 nan 8.290 nan 0.000 0.571 101 M N 1.992 121.735 119.600 0.239 0.000 3.287 101 M HA 0.181 4.664 4.480 0.006 0.000 0.336 101 M C -0.105 176.300 176.300 0.175 0.000 1.573 101 M CA -0.572 54.835 55.300 0.179 0.000 0.609 101 M CB 0.559 33.278 32.600 0.198 0.000 1.421 101 M HN 0.311 nan 8.290 nan 0.000 0.476 102 S N 1.978 117.736 115.700 0.098 0.000 2.474 102 S HA 0.554 5.028 4.470 0.006 0.000 0.276 102 S C 0.265 174.824 174.600 -0.069 0.000 1.227 102 S CA -0.213 57.996 58.200 0.014 0.000 1.050 102 S CB 0.969 64.180 63.200 0.018 0.000 0.939 102 S HN 0.482 nan 8.310 nan 0.000 0.490 103 M N 3.780 123.299 119.600 -0.135 0.000 2.268 103 M HA 0.321 4.804 4.480 0.006 0.000 0.344 103 M C 0.455 176.679 176.300 -0.127 0.000 1.106 103 M CA -0.490 54.736 55.300 -0.123 0.000 1.010 103 M CB 1.020 33.543 32.600 -0.128 0.000 1.649 103 M HN 0.706 nan 8.290 nan 0.000 0.443 104 N N 0.642 119.279 118.700 -0.104 0.000 1.222 104 N HA -0.249 4.495 4.740 0.006 0.000 0.134 104 N C 0.945 176.390 175.510 -0.109 0.000 0.787 104 N CA 1.972 54.960 53.050 -0.104 0.000 0.929 104 N CB -1.321 37.104 38.487 -0.102 0.000 1.170 104 N HN 0.858 nan 8.380 nan 0.000 0.541 105 S N -0.273 115.357 115.700 -0.116 0.000 2.465 105 S HA -0.059 4.415 4.470 0.006 0.000 0.241 105 S C 1.310 175.841 174.600 -0.115 0.000 1.000 105 S CA 1.034 59.166 58.200 -0.113 0.000 0.964 105 S CB -0.598 62.535 63.200 -0.111 0.000 0.763 105 S HN 0.720 nan 8.310 nan 0.000 0.512 106 C N 2.329 121.552 119.300 -0.128 0.000 2.482 106 C HA 0.767 5.230 4.460 0.006 0.000 0.378 106 C C 1.781 176.699 174.990 -0.121 0.000 1.284 106 C CA -0.347 58.591 59.018 -0.133 0.000 1.826 106 C CB -0.465 27.169 27.740 -0.176 0.000 2.473 106 C HN 0.575 nan 8.230 nan 0.000 0.562 107 A N 5.122 127.849 122.820 -0.155 0.000 1.832 107 A HA 0.559 4.883 4.320 0.006 0.000 0.214 107 A C 1.123 178.591 177.584 -0.193 0.000 1.204 107 A CA 1.353 53.257 52.037 -0.221 0.000 0.606 107 A CB -0.432 18.328 19.000 -0.400 0.000 0.849 107 A HN 1.843 nan 8.150 nan 0.000 0.445 108 A N -4.311 118.365 122.820 -0.240 0.000 2.564 108 A HA 0.566 4.890 4.320 0.006 0.000 0.291 108 A C -0.049 177.403 177.584 -0.219 0.000 1.102 108 A CA 0.115 52.013 52.037 -0.232 0.000 0.660 108 A CB -0.342 18.416 19.000 -0.404 0.000 1.283 108 A HN 0.877 nan 8.150 nan 0.000 0.430 109 H N -2.347 116.600 119.070 -0.206 0.000 2.839 109 H HA -0.217 4.342 4.556 0.005 0.000 0.298 109 H C -0.846 174.260 175.328 -0.370 0.000 1.224 109 H CA 1.326 56.993 56.048 -0.634 0.000 1.144 109 H CB -1.407 28.036 29.762 -0.532 0.000 1.372 109 H HN 0.720 nan 8.280 nan 0.000 0.408 110 Y N 0.570 120.857 120.300 -0.021 0.000 2.393 110 Y HA 0.575 5.127 4.550 0.003 0.000 0.341 110 Y C -0.014 176.032 175.900 0.244 0.000 0.988 110 Y CA -0.052 58.108 58.100 0.101 0.000 1.078 110 Y CB 2.185 40.665 38.460 0.034 0.000 1.203 110 Y HN 0.197 nan 8.280 nan 0.000 0.453 111 T N 3.781 118.085 114.554 -0.416 0.000 2.762 111 T HA 0.453 4.807 4.350 0.006 0.000 0.301 111 T C -1.687 172.737 174.700 -0.460 0.000 1.299 111 T CA -0.598 61.360 62.100 -0.237 0.000 1.005 111 T CB 0.745 69.588 68.868 -0.042 0.000 1.377 111 T HN 0.415 nan 8.240 nan 0.000 0.504 112 V N 4.105 123.908 119.914 -0.185 0.000 2.521 112 V HA 0.325 4.449 4.120 0.006 0.000 0.286 112 V C 0.531 176.551 176.094 -0.123 0.000 1.034 112 V CA -0.428 61.798 62.300 -0.123 0.000 1.045 112 V CB 0.460 32.268 31.823 -0.025 0.000 0.974 112 V HN 0.679 nan 8.190 nan 0.000 0.480 113 N N 5.626 124.270 118.700 -0.093 0.000 2.489 113 N HA 0.473 5.217 4.740 0.006 0.000 0.284 113 N C -2.562 172.939 175.510 -0.015 0.000 1.158 113 N CA -1.722 51.302 53.050 -0.043 0.000 0.965 113 N CB 1.165 39.644 38.487 -0.013 0.000 1.195 113 N HN 0.377 nan 8.380 nan 0.000 0.506 114 P HA 0.131 nan 4.420 nan 0.000 0.268 114 P C 0.563 177.870 177.300 0.011 0.000 1.204 114 P CA 0.375 63.478 63.100 0.005 0.000 0.768 114 P CB 0.634 32.339 31.700 0.009 0.000 0.842 115 G N 2.039 110.846 108.800 0.013 0.000 2.339 115 G HA2 -0.178 3.786 3.960 0.006 0.000 0.209 115 G HA3 -0.178 3.786 3.960 0.006 0.000 0.209 115 G C 0.119 175.032 174.900 0.022 0.000 1.015 115 G CA -0.325 44.784 45.100 0.016 0.000 0.635 115 G HN 0.549 nan 8.290 nan 0.000 0.499 116 E N 0.892 121.107 120.200 0.025 0.000 2.409 116 E HA 0.494 4.848 4.350 0.006 0.000 0.257 116 E C 0.480 177.101 176.600 0.035 0.000 1.150 116 E CA 0.291 56.713 56.400 0.036 0.000 0.942 116 E CB 0.407 30.135 29.700 0.047 0.000 0.979 116 E HN 0.560 nan 8.360 nan 0.000 0.447 117 Q N 0.362 120.187 119.800 0.041 0.000 2.486 117 Q HA 0.185 4.529 4.340 0.006 0.000 0.274 117 Q C -1.127 174.897 176.000 0.039 0.000 1.076 117 Q CA -1.042 54.782 55.803 0.034 0.000 0.872 117 Q CB 0.982 29.737 28.738 0.028 0.000 1.383 117 Q HN 0.367 nan 8.270 nan 0.000 0.478 118 D N 1.154 121.573 120.400 0.031 0.000 2.570 118 D HA 0.040 4.684 4.640 0.006 0.000 0.243 118 D C -0.954 175.368 176.300 0.037 0.000 1.171 118 D CA 0.822 54.841 54.000 0.032 0.000 0.879 118 D CB 0.097 40.911 40.800 0.022 0.000 1.143 118 D HN 0.178 nan 8.370 nan 0.000 0.511 119 I N 3.195 123.793 120.570 0.047 0.000 2.330 119 I HA 0.110 4.284 4.170 0.006 0.000 0.289 119 I C -0.234 175.905 176.117 0.037 0.000 1.001 119 I CA -0.596 60.730 61.300 0.043 0.000 1.193 119 I CB 1.647 39.682 38.000 0.059 0.000 1.345 119 I HN 0.032 nan 8.210 nan 0.000 0.461 120 V N 7.160 127.090 119.914 0.026 0.000 2.407 120 V HA 0.285 4.408 4.120 0.006 0.000 0.278 120 V C 0.013 176.125 176.094 0.030 0.000 1.037 120 V CA -0.858 61.457 62.300 0.024 0.000 0.900 120 V CB 1.492 33.323 31.823 0.013 0.000 0.983 120 V HN 0.431 nan 8.190 nan 0.000 0.459 121 L N 7.078 128.329 121.223 0.046 0.000 2.410 121 L HA 0.328 4.672 4.340 0.006 0.000 0.273 121 L C 0.238 177.149 176.870 0.068 0.000 1.152 121 L CA 0.701 55.589 54.840 0.080 0.000 0.855 121 L CB 0.045 42.184 42.059 0.133 0.000 1.129 121 L HN 0.520 nan 8.230 nan 0.000 0.463 122 K N 3.803 124.255 120.400 0.086 0.000 2.211 122 K HA 0.224 4.548 4.320 0.006 0.000 0.237 122 K C 0.615 177.288 176.600 0.121 0.000 1.002 122 K CA -0.652 55.670 56.287 0.059 0.000 0.885 122 K CB 1.215 33.739 32.500 0.039 0.000 1.136 122 K HN 0.636 nan 8.250 nan 0.000 0.448 123 E N 1.244 121.477 120.200 0.055 0.000 2.077 123 E HA -0.196 4.158 4.350 0.006 0.000 0.193 123 E C 0.682 177.409 176.600 0.212 0.000 0.989 123 E CA 1.542 58.008 56.400 0.110 0.000 0.800 123 E CB 0.233 29.946 29.700 0.021 0.000 0.746 123 E HN 0.585 nan 8.360 nan 0.000 0.452 124 D N 0.183 120.652 120.400 0.115 0.000 2.349 124 D HA -0.063 4.581 4.640 0.006 0.000 0.224 124 D C -0.155 176.183 176.300 0.064 0.000 1.029 124 D CA 0.032 54.082 54.000 0.084 0.000 0.879 124 D CB -0.158 40.667 40.800 0.043 0.000 0.906 124 D HN -0.073 nan 8.370 nan 0.000 0.528 125 D N 0.637 121.096 120.400 0.098 0.000 2.372 125 D HA 0.138 4.782 4.640 0.006 0.000 0.243 125 D C -0.342 175.956 176.300 -0.003 0.000 1.121 125 D CA -0.159 53.871 54.000 0.050 0.000 0.898 125 D CB 2.229 43.078 40.800 0.083 0.000 1.202 125 D HN -0.143 nan 8.370 nan 0.000 0.428 126 V N 3.760 123.642 119.914 -0.053 0.000 2.350 126 V HA 0.197 4.321 4.120 0.006 0.000 0.285 126 V C -0.322 175.705 176.094 -0.111 0.000 1.014 126 V CA -0.797 61.442 62.300 -0.101 0.000 0.831 126 V CB 1.442 33.208 31.823 -0.095 0.000 1.000 126 V HN 0.275 nan 8.190 nan 0.000 0.433 127 L N 6.419 127.557 121.223 -0.141 0.000 2.277 127 L HA 0.534 4.878 4.340 0.006 0.000 0.284 127 L C 0.041 176.793 176.870 -0.197 0.000 1.028 127 L CA -0.165 54.596 54.840 -0.130 0.000 0.835 127 L CB 0.985 42.991 42.059 -0.088 0.000 1.215 127 L HN 0.487 nan 8.230 nan 0.000 0.425 128 K N 6.685 126.981 120.400 -0.173 0.000 2.273 128 K HA 0.403 4.727 4.320 0.006 0.000 0.287 128 K C -0.706 175.762 176.600 -0.219 0.000 1.089 128 K CA 0.009 56.159 56.287 -0.229 0.000 0.909 128 K CB 0.592 33.015 32.500 -0.127 0.000 1.123 128 K HN 0.587 nan 8.250 nan 0.000 0.473 129 I N 2.577 122.895 120.570 -0.420 0.000 2.331 129 I HA 0.104 4.278 4.170 0.006 0.000 0.292 129 I C -0.187 175.800 176.117 -0.217 0.000 0.998 129 I CA -0.179 60.911 61.300 -0.350 0.000 1.267 129 I CB 0.956 38.597 38.000 -0.597 0.000 1.386 129 I HN 0.530 nan 8.210 nan 0.000 0.476 130 D N 8.264 128.714 120.400 0.083 0.000 2.479 130 D HA 0.332 4.976 4.640 0.006 0.000 0.246 130 D C -1.320 175.238 176.300 0.430 0.000 1.336 130 D CA -0.241 53.896 54.000 0.228 0.000 0.967 130 D CB 1.123 42.070 40.800 0.244 0.000 1.275 130 D HN 0.268 nan 8.370 nan 0.000 0.577 131 F N 0.695 120.752 119.950 0.179 0.000 2.620 131 F HA 0.914 5.445 4.527 0.006 0.000 0.320 131 F C -0.209 175.328 175.800 -0.438 0.000 1.069 131 F CA -1.012 56.878 58.000 -0.183 0.000 0.953 131 F CB 1.639 40.518 39.000 -0.202 0.000 1.322 131 F HN 0.185 nan 8.300 nan 0.000 0.479 132 G N 0.065 108.194 108.800 -1.119 0.000 2.524 132 G HA2 0.616 4.580 3.960 0.006 0.000 0.310 132 G HA3 0.616 4.580 3.960 0.006 0.000 0.310 132 G C -1.412 173.359 174.900 -0.216 0.000 1.279 132 G CA -0.640 43.964 45.100 -0.828 0.000 0.974 132 G HN 1.019 nan 8.290 nan 0.000 0.484 133 T N -1.566 112.991 114.554 0.004 0.000 2.888 133 T HA 0.832 5.186 4.350 0.006 0.000 0.288 133 T C -0.661 174.090 174.700 0.085 0.000 1.063 133 T CA -0.885 61.244 62.100 0.049 0.000 1.010 133 T CB 1.990 70.888 68.868 0.050 0.000 1.214 133 T HN 1.362 nan 8.240 nan 0.000 0.533 134 H N -1.969 117.047 119.070 -0.090 0.000 3.112 134 H HA 0.692 5.252 4.556 0.006 0.000 0.347 134 H C -1.505 173.734 175.328 -0.147 0.000 1.188 134 H CA -0.789 55.171 56.048 -0.146 0.000 1.240 134 H CB 1.213 30.874 29.762 -0.168 0.000 1.920 134 H HN 0.735 nan 8.280 nan 0.000 0.535 135 S N 2.085 117.644 115.700 -0.236 0.000 2.454 135 S HA 0.308 4.782 4.470 0.006 0.000 0.306 135 S C -0.186 174.342 174.600 -0.120 0.000 1.100 135 S CA -0.055 58.003 58.200 -0.236 0.000 1.087 135 S CB 0.680 63.756 63.200 -0.207 0.000 1.019 135 S HN 0.972 nan 8.310 nan 0.000 0.480 136 D N 3.370 123.748 120.400 -0.036 0.000 2.739 136 D HA -0.184 4.460 4.640 0.006 0.000 0.230 136 D C 0.994 177.110 176.300 -0.306 0.000 1.167 136 D CA 2.353 56.368 54.000 0.025 0.000 0.640 136 D CB -1.252 39.568 40.800 0.032 0.000 1.045 136 D HN 1.406 nan 8.370 nan 0.000 0.421 137 G N -0.561 107.949 108.800 -0.483 0.000 2.159 137 G HA2 -0.337 3.627 3.960 0.006 0.000 0.256 137 G HA3 -0.337 3.627 3.960 0.006 0.000 0.256 137 G C 0.125 174.607 174.900 -0.697 0.000 0.977 137 G CA 0.204 44.397 45.100 -1.511 0.000 0.652 137 G HN 0.413 nan 8.290 nan 0.000 0.531 138 R N 0.542 120.818 120.500 -0.373 0.000 2.248 138 R HA 0.463 4.807 4.340 0.006 0.000 0.337 138 R C 0.704 176.818 176.300 -0.310 0.000 1.106 138 R CA -0.483 55.389 56.100 -0.380 0.000 0.959 138 R CB -0.089 30.008 30.300 -0.339 0.000 1.075 138 R HN 0.455 nan 8.270 nan 0.000 0.480 139 I N 3.339 123.731 120.570 -0.297 0.000 2.428 139 I HA 0.240 4.414 4.170 0.006 0.000 0.289 139 I C 0.596 176.636 176.117 -0.128 0.000 1.019 139 I CA -0.183 61.048 61.300 -0.116 0.000 1.351 139 I CB 0.810 38.807 38.000 -0.006 0.000 1.412 139 I HN 0.109 nan 8.210 nan 0.000 0.513 140 M N 5.313 124.890 119.600 -0.037 0.000 2.044 140 M HA 0.253 4.737 4.480 0.006 0.000 0.333 140 M C -0.942 175.361 176.300 0.005 0.000 1.004 140 M CA -0.489 54.777 55.300 -0.057 0.000 0.954 140 M CB 0.849 33.392 32.600 -0.096 0.000 1.468 140 M HN 0.402 nan 8.290 nan 0.000 0.414 141 D N 2.474 122.912 120.400 0.064 0.000 2.454 141 D HA 0.407 5.051 4.640 0.006 0.000 0.225 141 D C -1.102 175.223 176.300 0.042 0.000 1.081 141 D CA 0.274 54.406 54.000 0.220 0.000 0.864 141 D CB 0.953 41.952 40.800 0.332 0.000 1.040 141 D HN 0.511 nan 8.370 nan 0.000 0.517 142 S N 2.364 118.014 115.700 -0.085 0.000 2.541 142 S HA 0.864 5.338 4.470 0.006 0.000 0.280 142 S C -1.310 173.336 174.600 0.078 0.000 1.112 142 S CA -0.487 57.637 58.200 -0.126 0.000 0.925 142 S CB 1.258 64.201 63.200 -0.427 0.000 1.067 142 S HN 0.507 nan 8.310 nan 0.000 0.479 143 A N 2.807 125.685 122.820 0.095 0.000 2.479 143 A HA 1.029 5.353 4.320 0.006 0.000 0.296 143 A C -1.078 176.471 177.584 -0.059 0.000 1.121 143 A CA -0.822 51.229 52.037 0.024 0.000 0.743 143 A CB 0.986 19.936 19.000 -0.082 0.000 1.323 143 A HN 1.591 nan 8.150 nan 0.000 0.415 144 F N -2.074 117.616 119.950 -0.433 0.000 2.741 144 F HA 0.779 5.311 4.527 0.008 0.000 0.313 144 F C -0.640 174.676 175.800 -0.808 0.000 1.153 144 F CA -0.741 56.669 58.000 -0.985 0.000 0.931 144 F CB 1.282 39.648 39.000 -1.056 0.000 1.335 144 F HN 0.381 nan 8.300 nan 0.000 0.460 145 T N 1.923 115.955 114.554 -0.871 0.000 2.779 145 T HA 0.620 4.974 4.350 0.006 0.000 0.280 145 T C -0.939 173.654 174.700 -0.178 0.000 0.987 145 T CA -0.607 61.186 62.100 -0.513 0.000 0.966 145 T CB 1.629 70.200 68.868 -0.496 0.000 0.933 145 T HN 0.577 nan 8.240 nan 0.000 0.442 146 V N 2.808 122.604 119.914 -0.197 0.000 2.394 146 V HA 0.864 4.988 4.120 0.006 0.000 0.282 146 V C 0.124 175.970 176.094 -0.412 0.000 1.031 146 V CA -0.433 61.739 62.300 -0.213 0.000 0.881 146 V CB 0.977 32.711 31.823 -0.148 0.000 0.982 146 V HN 1.139 nan 8.190 nan 0.000 0.451 147 A N 3.473 125.954 122.820 -0.566 0.000 2.609 147 A HA 0.867 5.191 4.320 0.006 0.000 0.291 147 A C -0.813 176.336 177.584 -0.726 0.000 1.096 147 A CA -0.323 51.345 52.037 -0.615 0.000 0.684 147 A CB 1.281 20.137 19.000 -0.240 0.000 1.282 147 A HN 0.558 nan 8.150 nan 0.000 0.412 148 F N 0.015 119.980 119.950 0.024 0.000 2.747 148 F HA 0.307 4.837 4.527 0.005 0.000 0.305 148 F C 0.934 176.748 175.800 0.024 0.000 1.065 148 F CA 0.086 58.102 58.000 0.026 0.000 1.230 148 F CB 0.319 39.332 39.000 0.021 0.000 1.027 148 F HN 0.346 nan 8.300 nan 0.000 0.607 149 K N 2.007 122.502 120.400 0.159 0.000 2.276 149 K HA 0.074 4.398 4.320 0.006 0.000 0.283 149 K C 0.748 177.390 176.600 0.071 0.000 1.044 149 K CA -0.221 56.130 56.287 0.106 0.000 0.944 149 K CB 1.010 33.562 32.500 0.085 0.000 1.012 149 K HN 0.007 nan 8.250 nan 0.000 0.472 150 E N 1.747 121.987 120.200 0.068 0.000 2.204 150 E HA -0.180 4.174 4.350 0.006 0.000 0.194 150 E C 1.121 177.752 176.600 0.051 0.000 0.989 150 E CA 1.014 57.447 56.400 0.055 0.000 0.824 150 E CB -0.077 29.654 29.700 0.052 0.000 0.756 150 E HN 0.610 nan 8.360 nan 0.000 0.477 151 N N 0.808 119.541 118.700 0.055 0.000 2.512 151 N HA -0.098 4.645 4.740 0.006 0.000 0.183 151 N C 1.636 177.182 175.510 0.061 0.000 1.073 151 N CA 0.384 53.471 53.050 0.061 0.000 0.911 151 N CB -0.178 38.349 38.487 0.066 0.000 0.964 151 N HN 0.223 nan 8.380 nan 0.000 0.447 152 L N 0.336 121.587 121.223 0.047 0.000 2.592 152 L HA 0.136 4.480 4.340 0.006 0.000 0.227 152 L C 2.299 179.184 176.870 0.025 0.000 1.127 152 L CA 0.155 55.014 54.840 0.032 0.000 0.884 152 L CB -0.107 41.959 42.059 0.011 0.000 1.065 152 L HN 0.148 nan 8.230 nan 0.000 0.457 153 E N 1.077 121.296 120.200 0.032 0.000 2.077 153 E HA -0.192 4.162 4.350 0.006 0.000 0.193 153 E C -0.678 175.929 176.600 0.012 0.000 0.989 153 E CA 1.059 57.472 56.400 0.023 0.000 0.800 153 E CB -0.331 29.386 29.700 0.030 0.000 0.746 153 E HN 0.272 nan 8.360 nan 0.000 0.452 154 P HA -0.184 nan 4.420 nan 0.000 0.217 154 P C 1.346 178.627 177.300 -0.032 0.000 1.148 154 P CA 0.945 64.087 63.100 0.071 0.000 0.828 154 P CB -0.010 31.781 31.700 0.152 0.000 0.783 155 L N -1.674 119.546 121.223 -0.005 0.000 2.044 155 L HA -0.069 4.274 4.340 0.006 0.000 0.205 155 L C 2.070 178.910 176.870 -0.050 0.000 1.075 155 L CA 1.683 56.508 54.840 -0.024 0.000 0.747 155 L CB -1.307 40.755 42.059 0.004 0.000 0.903 155 L HN -0.183 nan 8.230 nan 0.000 0.435 156 L N -1.132 120.085 121.223 -0.010 0.000 1.994 156 L HA -0.193 4.151 4.340 0.006 0.000 0.208 156 L C 2.491 179.355 176.870 -0.011 0.000 1.071 156 L CA 1.576 56.466 54.840 0.084 0.000 0.745 156 L CB -0.998 41.132 42.059 0.119 0.000 0.892 156 L HN 0.067 nan 8.230 nan 0.000 0.431 157 V N -0.215 119.610 119.914 -0.148 0.000 2.332 157 V HA -0.358 3.765 4.120 0.006 0.000 0.248 157 V C 2.719 178.506 176.094 -0.511 0.000 1.055 157 V CA 1.691 63.818 62.300 -0.289 0.000 1.038 157 V CB -1.214 30.476 31.823 -0.221 0.000 0.651 157 V HN 0.532 nan 8.190 nan 0.000 0.450 158 A N 0.029 122.411 122.820 -0.729 0.000 1.892 158 A HA -0.241 4.082 4.320 0.006 0.000 0.218 158 A C 2.422 179.832 177.584 -0.289 0.000 1.188 158 A CA 2.630 54.203 52.037 -0.772 0.000 0.631 158 A CB -0.851 17.862 19.000 -0.479 0.000 0.822 158 A HN 0.616 nan 8.150 nan 0.000 0.447 159 A N -1.204 121.541 122.820 -0.124 0.000 1.872 159 A HA -0.088 4.236 4.320 0.006 0.000 0.214 159 A C 2.270 179.847 177.584 -0.013 0.000 1.187 159 A CA 1.412 53.465 52.037 0.026 0.000 0.614 159 A CB -0.520 18.589 19.000 0.182 0.000 0.826 159 A HN 0.406 nan 8.150 nan 0.000 0.442 160 R N -0.092 120.251 120.500 -0.262 0.000 2.112 160 R HA -0.169 4.174 4.340 0.006 0.000 0.242 160 R C 1.945 178.093 176.300 -0.253 0.000 1.137 160 R CA 2.017 57.760 56.100 -0.596 0.000 0.944 160 R CB -0.429 29.407 30.300 -0.773 0.000 0.857 160 R HN 0.544 nan 8.270 nan 0.000 0.435 161 E N -0.946 119.133 120.200 -0.202 0.000 2.047 161 E HA -0.088 4.266 4.350 0.006 0.000 0.191 161 E C 1.976 178.546 176.600 -0.050 0.000 0.987 161 E CA 1.217 57.558 56.400 -0.098 0.000 0.799 161 E CB -0.674 28.999 29.700 -0.045 0.000 0.752 161 E HN 0.530 nan 8.360 nan 0.000 0.449 162 G N 0.711 109.481 108.800 -0.049 0.000 2.513 162 G HA2 -0.312 3.652 3.960 0.006 0.000 0.219 162 G HA3 -0.312 3.652 3.960 0.006 0.000 0.219 162 G C 1.760 176.646 174.900 -0.023 0.000 1.160 162 G CA 1.694 46.783 45.100 -0.017 0.000 0.767 162 G HN 0.264 nan 8.290 nan 0.000 0.571 163 T N 0.435 114.974 114.554 -0.026 0.000 2.857 163 T HA -0.006 4.348 4.350 0.006 0.000 0.266 163 T C 2.324 177.020 174.700 -0.006 0.000 1.048 163 T CA 1.253 63.350 62.100 -0.006 0.000 1.139 163 T CB -0.107 68.782 68.868 0.034 0.000 0.874 163 T HN 0.157 nan 8.240 nan 0.000 0.455 164 E N 1.085 121.270 120.200 -0.025 0.000 2.085 164 E HA -0.102 4.251 4.350 0.006 0.000 0.194 164 E C 2.466 179.029 176.600 -0.063 0.000 0.994 164 E CA 1.304 57.677 56.400 -0.044 0.000 0.801 164 E CB -0.875 28.788 29.700 -0.061 0.000 0.743 164 E HN 0.428 nan 8.360 nan 0.000 0.453 165 T N 0.213 114.739 114.554 -0.048 0.000 2.720 165 T HA -0.138 4.216 4.350 0.006 0.000 0.268 165 T C 1.833 176.499 174.700 -0.057 0.000 1.037 165 T CA 1.518 63.589 62.100 -0.048 0.000 1.144 165 T CB -0.563 68.291 68.868 -0.023 0.000 0.864 165 T HN 0.397 nan 8.240 nan 0.000 0.444 166 G N 1.043 109.815 108.800 -0.047 0.000 2.422 166 G HA2 -0.120 3.843 3.960 0.006 0.000 0.218 166 G HA3 -0.120 3.843 3.960 0.006 0.000 0.218 166 G C 1.526 176.382 174.900 -0.073 0.000 1.146 166 G CA 0.458 45.527 45.100 -0.053 0.000 0.769 166 G HN 0.488 nan 8.290 nan 0.000 0.547 167 I N 0.265 120.792 120.570 -0.071 0.000 2.142 167 I HA -0.142 4.032 4.170 0.006 0.000 0.240 167 I C 2.787 178.820 176.117 -0.140 0.000 1.078 167 I CA 1.249 62.492 61.300 -0.096 0.000 1.343 167 I CB -0.199 37.744 38.000 -0.096 0.000 1.046 167 I HN 0.080 nan 8.210 nan 0.000 0.405 168 K N 0.331 120.638 120.400 -0.155 0.000 2.152 168 K HA -0.137 4.186 4.320 0.006 0.000 0.206 168 K C 2.141 178.671 176.600 -0.118 0.000 1.048 168 K CA 1.589 57.778 56.287 -0.164 0.000 0.933 168 K CB -0.142 32.270 32.500 -0.147 0.000 0.721 168 K HN 0.177 nan 8.250 nan 0.000 0.447 169 S N 0.538 116.179 115.700 -0.098 0.000 2.496 169 S HA 0.028 4.502 4.470 0.006 0.000 0.224 169 S C 0.318 174.857 174.600 -0.102 0.000 0.996 169 S CA -0.201 57.948 58.200 -0.085 0.000 0.927 169 S CB 0.072 63.231 63.200 -0.068 0.000 0.774 169 S HN 0.132 nan 8.310 nan 0.000 0.524 170 L N 2.033 123.182 121.223 -0.123 0.000 2.360 170 L HA 0.566 4.910 4.340 0.006 0.000 0.276 170 L C 0.275 177.055 176.870 -0.150 0.000 1.121 170 L CA 0.578 55.318 54.840 -0.167 0.000 0.845 170 L CB 0.220 42.162 42.059 -0.195 0.000 1.143 170 L HN 0.109 nan 8.230 nan 0.000 0.452 171 G N 3.259 111.964 108.800 -0.159 0.000 2.623 171 G HA2 0.464 4.428 3.960 0.006 0.000 0.290 171 G HA3 0.464 4.428 3.960 0.006 0.000 0.290 171 G C -1.582 173.246 174.900 -0.120 0.000 1.437 171 G CA -0.720 44.308 45.100 -0.120 0.000 0.798 171 G HN 0.437 nan 8.290 nan 0.000 0.488 172 V N 1.606 121.468 119.914 -0.087 0.000 2.585 172 V HA 0.199 4.322 4.120 0.006 0.000 0.296 172 V C 0.574 176.636 176.094 -0.054 0.000 1.035 172 V CA 0.617 62.877 62.300 -0.068 0.000 1.084 172 V CB 0.958 32.751 31.823 -0.051 0.000 0.953 172 V HN 0.883 nan 8.190 nan 0.000 0.483 173 D N 1.315 121.688 120.400 -0.045 0.000 2.911 173 D HA -0.152 4.492 4.640 0.006 0.000 0.227 173 D C 0.036 176.313 176.300 -0.039 0.000 1.164 173 D CA 0.680 54.661 54.000 -0.032 0.000 0.782 173 D CB -0.976 39.810 40.800 -0.023 0.000 1.094 173 D HN 0.394 nan 8.370 nan 0.000 0.425 174 V N -0.045 119.834 119.914 -0.058 0.000 2.583 174 V HA 0.488 4.612 4.120 0.006 0.000 0.287 174 V C 1.384 177.449 176.094 -0.050 0.000 1.051 174 V CA 0.202 62.467 62.300 -0.058 0.000 1.010 174 V CB 1.372 33.147 31.823 -0.080 0.000 0.988 174 V HN 0.365 nan 8.190 nan 0.000 0.478 175 R N 3.039 123.519 120.500 -0.033 0.000 2.441 175 R HA 0.467 4.810 4.340 0.006 0.000 0.284 175 R C 1.033 177.320 176.300 -0.023 0.000 1.070 175 R CA 0.183 56.271 56.100 -0.020 0.000 1.047 175 R CB 0.264 30.559 30.300 -0.009 0.000 1.016 175 R HN 1.016 nan 8.270 nan 0.000 0.477 176 V N -0.445 119.463 119.914 -0.010 0.000 2.453 176 V HA -0.184 3.939 4.120 0.006 0.000 0.247 176 V C 2.631 178.729 176.094 0.006 0.000 1.048 176 V CA 1.533 63.829 62.300 -0.006 0.000 1.049 176 V CB -1.442 30.394 31.823 0.021 0.000 0.672 176 V HN 1.136 nan 8.190 nan 0.000 0.457 177 C N 0.217 119.526 119.300 0.015 0.000 2.411 177 C HA -0.136 4.327 4.460 0.006 0.000 0.279 177 C C 2.246 177.238 174.990 0.003 0.000 1.288 177 C CA 0.935 59.963 59.018 0.017 0.000 1.764 177 C CB -1.569 26.183 27.740 0.020 0.000 1.974 177 C HN 0.584 nan 8.230 nan 0.000 0.498 178 D N 1.151 121.547 120.400 -0.006 0.000 2.194 178 D HA 0.057 4.701 4.640 0.006 0.000 0.204 178 D C 2.167 178.455 176.300 -0.020 0.000 0.964 178 D CA 1.020 55.013 54.000 -0.013 0.000 0.846 178 D CB -0.239 40.551 40.800 -0.017 0.000 0.962 178 D HN 0.584 nan 8.370 nan 0.000 0.490 179 I N 1.137 121.690 120.570 -0.027 0.000 2.226 179 I HA -0.164 4.009 4.170 0.006 0.000 0.245 179 I C 2.582 178.685 176.117 -0.022 0.000 1.100 179 I CA 1.232 62.511 61.300 -0.036 0.000 1.374 179 I CB -0.470 37.498 38.000 -0.053 0.000 1.057 179 I HN -0.003 nan 8.210 nan 0.000 0.413 180 G N 0.832 109.625 108.800 -0.012 0.000 2.459 180 G HA2 -0.309 3.655 3.960 0.006 0.000 0.217 180 G HA3 -0.309 3.655 3.960 0.006 0.000 0.217 180 G C 1.749 176.646 174.900 -0.004 0.000 1.183 180 G CA 0.914 46.010 45.100 -0.007 0.000 0.776 180 G HN 0.304 nan 8.290 nan 0.000 0.552 181 R N 0.471 120.970 120.500 -0.003 0.000 2.103 181 R HA -0.137 4.207 4.340 0.006 0.000 0.242 181 R C 1.991 178.290 176.300 -0.002 0.000 1.142 181 R CA 2.047 58.147 56.100 -0.001 0.000 0.960 181 R CB -0.379 29.920 30.300 -0.002 0.000 0.858 181 R HN 0.243 nan 8.270 nan 0.000 0.439 182 D N 0.346 120.742 120.400 -0.008 0.000 2.117 182 D HA -0.130 4.514 4.640 0.006 0.000 0.197 182 D C 1.928 178.227 176.300 -0.001 0.000 0.987 182 D CA 1.343 55.337 54.000 -0.009 0.000 0.829 182 D CB -0.132 40.657 40.800 -0.019 0.000 0.961 182 D HN 0.355 nan 8.370 nan 0.000 0.460 183 I N 0.742 121.311 120.570 -0.002 0.000 2.252 183 I HA -0.228 3.946 4.170 0.006 0.000 0.245 183 I C 2.151 178.281 176.117 0.022 0.000 1.102 183 I CA 0.668 61.971 61.300 0.006 0.000 1.385 183 I CB -0.217 37.782 38.000 -0.003 0.000 1.064 183 I HN -0.058 nan 8.210 nan 0.000 0.414 184 N N 1.408 120.118 118.700 0.017 0.000 2.104 184 N HA -0.246 4.498 4.740 0.006 0.000 0.190 184 N C 1.883 177.414 175.510 0.035 0.000 1.024 184 N CA 2.328 55.393 53.050 0.026 0.000 0.853 184 N CB -0.170 38.327 38.487 0.016 0.000 1.008 184 N HN 0.466 nan 8.380 nan 0.000 0.424 185 E N 0.209 120.424 120.200 0.025 0.000 2.051 185 E HA -0.091 4.262 4.350 0.006 0.000 0.192 185 E C 2.365 178.987 176.600 0.037 0.000 0.991 185 E CA 1.780 58.193 56.400 0.021 0.000 0.799 185 E CB -1.109 28.596 29.700 0.008 0.000 0.748 185 E HN 0.230 nan 8.360 nan 0.000 0.449 186 V N 0.772 120.720 119.914 0.056 0.000 2.307 186 V HA -0.182 3.941 4.120 0.006 0.000 0.245 186 V C 2.673 178.901 176.094 0.222 0.000 1.045 186 V CA 1.744 64.110 62.300 0.110 0.000 1.024 186 V CB -0.491 31.396 31.823 0.106 0.000 0.651 186 V HN 0.555 nan 8.190 nan 0.000 0.449 187 I N 0.356 121.028 120.570 0.170 0.000 2.142 187 I HA -0.231 3.942 4.170 0.006 0.000 0.240 187 I C 2.491 178.754 176.117 0.242 0.000 1.078 187 I CA 1.814 63.234 61.300 0.200 0.000 1.343 187 I CB -0.414 37.641 38.000 0.092 0.000 1.046 187 I HN 0.248 nan 8.210 nan 0.000 0.405 188 S N 0.345 116.126 115.700 0.135 0.000 2.500 188 S HA -0.120 4.354 4.470 0.006 0.000 0.239 188 S C 1.905 176.550 174.600 0.075 0.000 0.989 188 S CA 1.255 59.515 58.200 0.099 0.000 0.951 188 S CB -0.352 62.883 63.200 0.057 0.000 0.759 188 S HN 0.605 nan 8.310 nan 0.000 0.523 189 S N 0.001 115.730 115.700 0.049 0.000 2.607 189 S HA 0.108 4.582 4.470 0.006 0.000 0.224 189 S C 0.136 174.604 174.600 -0.220 0.000 0.969 189 S CA -0.230 57.906 58.200 -0.107 0.000 0.927 189 S CB -0.272 62.806 63.200 -0.202 0.000 0.772 189 S HN 0.398 nan 8.310 nan 0.000 0.533 190 Y N 2.010 122.322 120.300 0.021 0.000 2.496 190 Y HA 0.608 5.162 4.550 0.006 0.000 0.331 190 Y C 0.330 176.255 175.900 0.042 0.000 1.140 190 Y CA -0.999 57.118 58.100 0.028 0.000 1.166 190 Y CB 1.348 39.826 38.460 0.030 0.000 1.249 190 Y HN 0.393 nan 8.280 nan 0.000 0.479 191 E N -0.241 120.089 120.200 0.217 0.000 2.372 191 E HA 0.643 4.997 4.350 0.006 0.000 0.279 191 E C -2.185 174.518 176.600 0.171 0.000 0.946 191 E CA -1.033 55.469 56.400 0.170 0.000 0.769 191 E CB 2.334 32.096 29.700 0.103 0.000 1.230 191 E HN 0.371 nan 8.360 nan 0.000 0.442 192 V N 0.576 120.605 119.914 0.192 0.000 3.046 192 V HA 0.478 4.601 4.120 0.006 0.000 0.316 192 V C -1.237 175.000 176.094 0.239 0.000 1.104 192 V CA -0.585 61.825 62.300 0.183 0.000 1.006 192 V CB 1.887 33.803 31.823 0.154 0.000 1.058 192 V HN 0.822 nan 8.190 nan 0.000 0.440 193 E N 4.173 124.494 120.200 0.201 0.000 2.129 193 E HA 0.448 4.801 4.350 0.006 0.000 0.268 193 E C -1.663 175.088 176.600 0.252 0.000 0.900 193 E CA -0.377 56.158 56.400 0.226 0.000 0.755 193 E CB 1.229 31.002 29.700 0.122 0.000 1.117 193 E HN 0.620 nan 8.360 nan 0.000 0.410 194 I N 2.425 123.246 120.570 0.419 0.000 2.447 194 I HA 0.327 4.501 4.170 0.006 0.000 0.287 194 I C 0.653 176.968 176.117 0.330 0.000 1.023 194 I CA -0.707 60.752 61.300 0.266 0.000 1.083 194 I CB 2.018 40.039 38.000 0.036 0.000 1.245 194 I HN 0.745 nan 8.210 nan 0.000 0.434 195 G N 4.281 113.191 108.800 0.183 0.000 2.351 195 G HA2 -0.049 3.915 3.960 0.006 0.000 0.297 195 G HA3 -0.049 3.915 3.960 0.006 0.000 0.297 195 G C 1.011 175.997 174.900 0.143 0.000 1.054 195 G CA 0.538 45.730 45.100 0.153 0.000 1.123 195 G HN 1.536 nan 8.290 nan 0.000 0.512 196 G N -0.990 107.874 108.800 0.107 0.000 2.228 196 G HA2 -0.363 3.601 3.960 0.006 0.000 0.270 196 G HA3 -0.363 3.601 3.960 0.006 0.000 0.270 196 G C 0.671 175.590 174.900 0.032 0.000 0.976 196 G CA 1.666 46.803 45.100 0.062 0.000 0.636 196 G HN 1.175 nan 8.290 nan 0.000 0.542 197 R N -0.395 120.137 120.500 0.053 0.000 2.598 197 R HA 0.699 5.043 4.340 0.006 0.000 0.279 197 R C 0.229 176.393 176.300 -0.226 0.000 0.984 197 R CA -0.914 55.106 56.100 -0.134 0.000 0.999 197 R CB 0.339 30.493 30.300 -0.243 0.000 1.114 197 R HN 0.101 nan 8.270 nan 0.000 0.493 198 M N 2.852 122.226 119.600 -0.377 0.000 2.180 198 M HA 0.223 4.707 4.480 0.006 0.000 0.350 198 M C -1.396 174.625 176.300 -0.464 0.000 1.125 198 M CA -0.270 54.871 55.300 -0.266 0.000 1.031 198 M CB 1.083 33.603 32.600 -0.132 0.000 1.623 198 M HN 0.515 nan 8.290 nan 0.000 0.451 199 W N 5.376 126.689 121.300 0.021 0.000 2.411 199 W HA 0.453 5.117 4.660 0.007 0.000 0.317 199 W C -1.940 174.597 176.519 0.030 0.000 1.030 199 W CA -1.486 55.872 57.345 0.022 0.000 1.239 199 W CB 0.803 30.275 29.460 0.020 0.000 1.304 199 W HN 0.378 nan 8.180 nan 0.000 0.437 200 P HA 0.169 nan 4.420 nan 0.000 0.269 200 P C -0.425 176.981 177.300 0.177 0.000 1.209 200 P CA 0.390 63.580 63.100 0.150 0.000 0.776 200 P CB 1.532 33.292 31.700 0.100 0.000 0.876 201 I N 2.481 123.139 120.570 0.147 0.000 2.603 201 I HA 0.533 4.707 4.170 0.006 0.000 0.300 201 I C 0.778 176.961 176.117 0.109 0.000 1.017 201 I CA -0.902 60.478 61.300 0.133 0.000 1.098 201 I CB 2.022 40.111 38.000 0.149 0.000 1.279 201 I HN 0.384 nan 8.210 nan 0.000 0.437 202 R N 3.747 124.298 120.500 0.086 0.000 2.764 202 R HA 0.678 5.022 4.340 0.006 0.000 0.270 202 R C -3.239 173.098 176.300 0.061 0.000 1.014 202 R CA -1.950 54.192 56.100 0.070 0.000 0.904 202 R CB 1.382 31.715 30.300 0.056 0.000 1.236 202 R HN 0.111 nan 8.270 nan 0.000 0.466 203 P HA 0.198 nan 4.420 nan 0.000 0.274 203 P C -0.345 176.981 177.300 0.045 0.000 1.256 203 P CA -0.463 62.671 63.100 0.057 0.000 0.795 203 P CB 0.524 32.248 31.700 0.040 0.000 1.038 204 I N 1.278 121.885 120.570 0.062 0.000 2.308 204 I HA 0.003 4.177 4.170 0.006 0.000 0.293 204 I C 1.583 177.679 176.117 -0.034 0.000 1.078 204 I CA 0.194 61.495 61.300 0.001 0.000 1.292 204 I CB 0.567 38.533 38.000 -0.056 0.000 1.423 204 I HN 0.394 nan 8.210 nan 0.000 0.493 205 S N 3.382 119.055 115.700 -0.045 0.000 2.423 205 S HA -0.161 4.313 4.470 0.006 0.000 0.231 205 S C 1.098 175.622 174.600 -0.126 0.000 1.014 205 S CA 0.900 59.057 58.200 -0.072 0.000 0.965 205 S CB -0.219 62.963 63.200 -0.029 0.000 0.785 205 S HN 0.767 nan 8.310 nan 0.000 0.495 206 D N 0.868 121.226 120.400 -0.070 0.000 2.336 206 D HA 0.208 4.852 4.640 0.006 0.000 0.228 206 D C 0.024 176.348 176.300 0.040 0.000 1.120 206 D CA -0.165 53.849 54.000 0.023 0.000 0.839 206 D CB -0.324 40.511 40.800 0.057 0.000 0.932 206 D HN 0.390 nan 8.370 nan 0.000 0.509 207 L N 1.013 122.162 121.223 -0.123 0.000 2.319 207 L HA 0.389 4.733 4.340 0.006 0.000 0.281 207 L C -0.860 176.024 176.870 0.023 0.000 1.005 207 L CA -0.773 54.051 54.840 -0.027 0.000 0.828 207 L CB 1.305 43.173 42.059 -0.318 0.000 1.227 207 L HN -0.072 nan 8.230 nan 0.000 0.415 208 H N 0.977 120.136 119.070 0.149 0.000 2.529 208 H HA 0.534 5.093 4.556 0.006 0.000 0.348 208 H C 0.454 175.907 175.328 0.209 0.000 1.152 208 H CA -0.336 55.804 56.048 0.153 0.000 1.202 208 H CB 1.752 31.578 29.762 0.107 0.000 1.562 208 H HN 0.644 nan 8.280 nan 0.000 0.515 209 G N 0.143 109.090 108.800 0.246 0.000 2.606 209 G HA2 0.396 4.360 3.960 0.006 0.000 0.252 209 G HA3 0.396 4.360 3.960 0.006 0.000 0.252 209 G C -0.874 174.140 174.900 0.191 0.000 1.206 209 G CA -0.334 44.859 45.100 0.155 0.000 0.861 209 G HN 0.885 nan 8.290 nan 0.000 0.561 210 H N -2.190 116.928 119.070 0.081 0.000 2.961 210 H HA 0.664 5.224 4.556 0.007 0.000 0.371 210 H C 0.063 175.428 175.328 0.062 0.000 1.190 210 H CA -0.601 55.446 56.048 -0.001 0.000 1.138 210 H CB 1.125 30.785 29.762 -0.169 0.000 1.816 210 H HN 0.624 nan 8.280 nan 0.000 0.551 211 S N 1.279 117.010 115.700 0.052 0.000 2.624 211 S HA 0.560 5.034 4.470 0.006 0.000 0.263 211 S C -0.080 174.484 174.600 -0.059 0.000 1.287 211 S CA -0.658 57.385 58.200 -0.263 0.000 0.990 211 S CB 0.303 63.273 63.200 -0.385 0.000 0.950 211 S HN 0.585 nan 8.310 nan 0.000 0.561 212 I N 1.314 121.833 120.570 -0.085 0.000 2.571 212 I HA 0.370 4.544 4.170 0.006 0.000 0.289 212 I C -0.131 176.012 176.117 0.044 0.000 1.115 212 I CA -0.616 60.706 61.300 0.036 0.000 1.045 212 I CB 2.361 40.390 38.000 0.049 0.000 1.238 212 I HN 0.875 nan 8.210 nan 0.000 0.424 213 S N 3.650 119.378 115.700 0.047 0.000 2.776 213 S HA 0.447 4.920 4.470 0.006 0.000 0.306 213 S C -0.405 174.206 174.600 0.019 0.000 1.114 213 S CA -0.853 57.388 58.200 0.068 0.000 0.973 213 S CB 1.290 64.538 63.200 0.080 0.000 1.250 213 S HN 0.670 nan 8.310 nan 0.000 0.549 214 Q N -0.164 119.661 119.800 0.042 0.000 2.289 214 Q HA 0.219 4.563 4.340 0.006 0.000 0.273 214 Q C -0.837 175.218 176.000 0.091 0.000 1.029 214 Q CA 0.059 55.852 55.803 -0.016 0.000 0.896 214 Q CB -0.354 28.422 28.738 0.063 0.000 1.182 214 Q HN 0.633 nan 8.270 nan 0.000 0.385 215 F N -0.402 119.520 119.950 -0.046 0.000 2.987 215 F HA -0.334 4.197 4.527 0.006 0.000 0.309 215 F C 0.488 176.264 175.800 -0.041 0.000 0.724 215 F CA 1.705 59.658 58.000 -0.078 0.000 1.079 215 F CB -1.686 37.270 39.000 -0.074 0.000 1.432 215 F HN 0.616 nan 8.300 nan 0.000 0.351 216 R N 0.616 121.184 120.500 0.114 0.000 2.483 216 R HA 0.771 5.115 4.340 0.006 0.000 0.303 216 R C 0.375 176.714 176.300 0.065 0.000 0.987 216 R CA 0.067 56.224 56.100 0.095 0.000 0.881 216 R CB 0.803 31.166 30.300 0.106 0.000 1.177 216 R HN 0.415 nan 8.270 nan 0.000 0.451 217 I N 0.001 120.598 120.570 0.044 0.000 3.728 217 I HA 0.167 4.341 4.170 0.006 0.000 0.307 217 I C 0.110 176.220 176.117 -0.011 0.000 1.276 217 I CA 0.213 61.519 61.300 0.009 0.000 1.285 217 I CB 0.142 38.096 38.000 -0.077 0.000 1.038 217 I HN 0.838 nan 8.210 nan 0.000 0.445 218 H N -1.069 117.959 119.070 -0.070 0.000 2.539 218 H HA 0.388 4.948 4.556 0.006 0.000 0.332 218 H C 1.072 176.418 175.328 0.030 0.000 1.031 218 H CA -0.076 55.938 56.048 -0.056 0.000 1.206 218 H CB 1.659 31.371 29.762 -0.082 0.000 1.446 218 H HN 0.083 nan 8.280 nan 0.000 0.496 219 G N 2.708 111.544 108.800 0.060 0.000 2.464 219 G HA2 -0.020 3.944 3.960 0.006 0.000 0.214 219 G HA3 -0.020 3.944 3.960 0.006 0.000 0.214 219 G C 0.667 175.641 174.900 0.122 0.000 1.218 219 G CA 0.462 45.611 45.100 0.082 0.000 0.794 219 G HN 0.697 nan 8.290 nan 0.000 0.542 220 G N 0.022 108.910 108.800 0.146 0.000 3.039 220 G HA2 0.549 4.513 3.960 0.006 0.000 0.329 220 G HA3 0.549 4.513 3.960 0.006 0.000 0.329 220 G C -0.751 174.206 174.900 0.095 0.000 1.361 220 G CA -0.508 44.676 45.100 0.139 0.000 1.088 220 G HN 0.271 nan 8.290 nan 0.000 0.501 221 I N 1.089 121.712 120.570 0.087 0.000 2.392 221 I HA 0.335 4.509 4.170 0.006 0.000 0.295 221 I C 0.053 176.238 176.117 0.113 0.000 0.985 221 I CA -0.467 60.906 61.300 0.122 0.000 1.221 221 I CB 2.114 40.239 38.000 0.208 0.000 1.366 221 I HN 0.210 nan 8.210 nan 0.000 0.467 222 S N 6.673 122.433 115.700 0.100 0.000 2.566 222 S HA 0.529 5.002 4.470 0.006 0.000 0.324 222 S C -0.247 174.459 174.600 0.178 0.000 1.081 222 S CA -0.499 57.771 58.200 0.117 0.000 1.105 222 S CB 0.579 63.792 63.200 0.021 0.000 0.981 222 S HN 0.320 nan 8.310 nan 0.000 0.464 223 I N 6.681 127.355 120.570 0.173 0.000 2.337 223 I HA 0.290 4.464 4.170 0.006 0.000 0.291 223 I C -1.976 174.216 176.117 0.126 0.000 1.046 223 I CA -1.975 59.393 61.300 0.114 0.000 1.324 223 I CB 0.942 38.970 38.000 0.047 0.000 1.409 223 I HN 0.325 nan 8.210 nan 0.000 0.494 224 P HA 0.230 nan 4.420 nan 0.000 0.281 224 P C -0.226 177.051 177.300 -0.038 0.000 1.264 224 P CA -0.553 62.530 63.100 -0.028 0.000 0.824 224 P CB 1.634 33.342 31.700 0.012 0.000 1.092 225 A N 0.478 123.256 122.820 -0.071 0.000 2.387 225 A HA 0.429 4.752 4.320 0.006 0.000 0.234 225 A C 0.678 178.252 177.584 -0.017 0.000 1.253 225 A CA 0.190 52.212 52.037 -0.026 0.000 0.894 225 A CB -0.552 18.447 19.000 -0.001 0.000 0.963 225 A HN 0.461 nan 8.150 nan 0.000 0.508 226 V N -3.829 116.070 119.914 -0.025 0.000 3.181 226 V HA 0.517 4.640 4.120 0.006 0.000 0.307 226 V C -0.751 175.342 176.094 -0.001 0.000 1.310 226 V CA -1.378 60.917 62.300 -0.008 0.000 1.067 226 V CB 1.468 33.286 31.823 -0.008 0.000 1.081 226 V HN 0.083 nan 8.190 nan 0.000 0.453 227 N N 2.977 121.681 118.700 0.006 0.000 2.415 227 N HA 0.188 4.932 4.740 0.006 0.000 0.250 227 N C 0.188 175.711 175.510 0.020 0.000 1.127 227 N CA 0.159 53.216 53.050 0.012 0.000 0.945 227 N CB 0.231 38.723 38.487 0.009 0.000 1.196 227 N HN 0.896 nan 8.380 nan 0.000 0.499 228 N N 2.854 121.573 118.700 0.033 0.000 2.238 228 N HA -0.005 4.739 4.740 0.006 0.000 0.222 228 N C 0.763 176.300 175.510 0.045 0.000 1.133 228 N CA 0.465 53.543 53.050 0.047 0.000 0.854 228 N CB -0.177 38.359 38.487 0.081 0.000 1.041 228 N HN 0.583 nan 8.380 nan 0.000 0.510 229 R N -0.337 120.183 120.500 0.033 0.000 4.000 229 R HA -0.209 4.134 4.340 0.006 0.000 0.362 229 R C -0.065 176.253 176.300 0.031 0.000 1.183 229 R CA 1.562 57.679 56.100 0.027 0.000 1.011 229 R CB -3.132 27.182 30.300 0.024 0.000 1.501 229 R HN 0.655 nan 8.270 nan 0.000 0.553 230 D N -0.167 120.258 120.400 0.041 0.000 2.339 230 D HA 0.311 4.955 4.640 0.006 0.000 0.241 230 D C 1.646 177.966 176.300 0.034 0.000 1.183 230 D CA 0.702 54.728 54.000 0.043 0.000 0.859 230 D CB 1.372 42.210 40.800 0.064 0.000 1.067 230 D HN 0.508 nan 8.370 nan 0.000 0.484 231 T N 0.635 115.205 114.554 0.026 0.000 2.852 231 T HA -0.053 4.301 4.350 0.006 0.000 0.256 231 T C 0.818 175.529 174.700 0.019 0.000 1.038 231 T CA 0.384 62.495 62.100 0.018 0.000 1.141 231 T CB -0.912 67.965 68.868 0.014 0.000 0.869 231 T HN 0.408 nan 8.240 nan 0.000 0.439 232 T N 3.580 118.150 114.554 0.026 0.000 2.076 232 T HA -0.132 4.221 4.350 0.006 0.000 0.264 232 T C 0.123 174.838 174.700 0.024 0.000 1.051 232 T CA 0.641 62.759 62.100 0.031 0.000 2.020 232 T CB -0.444 68.450 68.868 0.044 0.000 1.024 232 T HN 0.527 nan 8.240 nan 0.000 0.392 233 R N 2.703 123.215 120.500 0.019 0.000 2.500 233 R HA 0.454 4.798 4.340 0.006 0.000 0.275 233 R C 0.500 176.805 176.300 0.009 0.000 1.051 233 R CA -1.096 55.006 56.100 0.004 0.000 1.088 233 R CB 0.808 31.108 30.300 -0.001 0.000 1.063 233 R HN 0.439 nan 8.270 nan 0.000 0.511 234 I N 2.258 122.809 120.570 -0.032 0.000 2.533 234 I HA 0.004 4.178 4.170 0.006 0.000 0.284 234 I C 0.621 176.744 176.117 0.010 0.000 1.109 234 I CA 0.189 61.458 61.300 -0.052 0.000 1.412 234 I CB 0.660 38.528 38.000 -0.221 0.000 1.396 234 I HN 0.371 nan 8.210 nan 0.000 0.543 235 K N 4.048 124.517 120.400 0.114 0.000 2.110 235 K HA 0.618 4.942 4.320 0.006 0.000 0.263 235 K C 0.481 177.132 176.600 0.084 0.000 0.975 235 K CA -0.650 55.691 56.287 0.089 0.000 0.895 235 K CB 1.803 34.360 32.500 0.095 0.000 1.060 235 K HN 0.910 nan 8.250 nan 0.000 0.448 236 G N -0.204 108.602 108.800 0.011 0.000 2.563 236 G HA2 0.293 4.257 3.960 0.006 0.000 0.283 236 G HA3 0.293 4.257 3.960 0.006 0.000 0.283 236 G C -0.562 174.290 174.900 -0.080 0.000 1.309 236 G CA -0.398 44.672 45.100 -0.049 0.000 1.022 236 G HN 0.795 nan 8.290 nan 0.000 0.501 237 D N -1.447 118.850 120.400 -0.172 0.000 2.811 237 D HA -0.134 4.509 4.640 0.006 0.000 0.231 237 D C 0.329 176.524 176.300 -0.175 0.000 1.157 237 D CA 1.508 55.422 54.000 -0.143 0.000 0.716 237 D CB -1.168 39.640 40.800 0.012 0.000 1.077 237 D HN 0.265 nan 8.370 nan 0.000 0.428 238 S N -1.325 114.151 115.700 -0.374 0.000 2.632 238 S HA 0.732 5.205 4.470 0.006 0.000 0.289 238 S C -0.379 173.983 174.600 -0.398 0.000 1.115 238 S CA -0.703 57.343 58.200 -0.257 0.000 0.889 238 S CB 1.569 64.665 63.200 -0.174 0.000 1.116 238 S HN 0.082 nan 8.310 nan 0.000 0.486 239 F N 1.505 121.366 119.950 -0.148 0.000 2.422 239 F HA 0.560 5.091 4.527 0.006 0.000 0.333 239 F C -0.640 174.922 175.800 -0.398 0.000 1.095 239 F CA -0.311 57.653 58.000 -0.061 0.000 1.038 239 F CB 1.012 40.030 39.000 0.029 0.000 1.156 239 F HN 0.449 nan 8.300 nan 0.000 0.483 240 Y N 1.184 121.596 120.300 0.187 0.000 2.386 240 Y HA 0.568 5.122 4.550 0.006 0.000 0.334 240 Y C -0.267 175.619 175.900 -0.024 0.000 1.002 240 Y CA -1.294 56.825 58.100 0.033 0.000 1.068 240 Y CB 1.933 40.382 38.460 -0.017 0.000 1.203 240 Y HN 0.619 nan 8.280 nan 0.000 0.443 241 A N 3.475 126.248 122.820 -0.078 0.000 2.316 241 A HA 0.554 4.878 4.320 0.006 0.000 0.311 241 A C -0.419 177.071 177.584 -0.158 0.000 1.339 241 A CA -0.556 51.360 52.037 -0.201 0.000 0.960 241 A CB -0.393 18.272 19.000 -0.560 0.000 1.152 241 A HN 0.693 nan 8.150 nan 0.000 0.547 242 V N 1.260 121.162 119.914 -0.021 0.000 2.481 242 V HA 0.769 4.893 4.120 0.006 0.000 0.286 242 V C -0.353 175.723 176.094 -0.030 0.000 1.042 242 V CA -0.320 61.969 62.300 -0.018 0.000 0.928 242 V CB 1.263 33.085 31.823 -0.001 0.000 0.986 242 V HN 0.888 nan 8.190 nan 0.000 0.462 243 E N 3.564 123.730 120.200 -0.056 0.000 2.313 243 E HA 0.528 4.881 4.350 0.006 0.000 0.280 243 E C -0.999 175.475 176.600 -0.211 0.000 0.898 243 E CA -0.384 55.931 56.400 -0.142 0.000 0.803 243 E CB 1.963 31.615 29.700 -0.079 0.000 1.286 243 E HN 1.110 nan 8.360 nan 0.000 0.401 244 T N 0.514 114.876 114.554 -0.320 0.000 2.893 244 T HA 0.673 5.026 4.350 0.006 0.000 0.291 244 T C -0.787 173.632 174.700 -0.468 0.000 1.028 244 T CA -0.655 61.286 62.100 -0.265 0.000 0.995 244 T CB 0.693 69.511 68.868 -0.083 0.000 1.051 244 T HN 0.217 nan 8.240 nan 0.000 0.470 245 F N 1.411 121.347 119.950 -0.025 0.000 2.445 245 F HA 0.659 5.191 4.527 0.008 0.000 0.348 245 F C 0.511 176.291 175.800 -0.033 0.000 1.125 245 F CA -0.952 57.023 58.000 -0.041 0.000 0.983 245 F CB 1.600 40.563 39.000 -0.062 0.000 1.198 245 F HN 0.945 nan 8.300 nan 0.000 0.436 246 A N 2.599 125.479 122.820 0.099 0.000 2.276 246 A HA 0.630 4.953 4.320 0.006 0.000 0.300 246 A C 0.058 177.675 177.584 0.055 0.000 1.235 246 A CA -0.310 51.764 52.037 0.062 0.000 0.867 246 A CB 0.784 19.794 19.000 0.016 0.000 1.137 246 A HN 0.647 nan 8.150 nan 0.000 0.527 247 T N 0.125 114.707 114.554 0.048 0.000 2.940 247 T HA 0.573 4.926 4.350 0.006 0.000 0.288 247 T C 1.008 175.722 174.700 0.022 0.000 1.045 247 T CA 0.334 62.444 62.100 0.018 0.000 1.018 247 T CB 1.205 70.075 68.868 0.002 0.000 1.151 247 T HN 0.870 nan 8.240 nan 0.000 0.529 248 T N -0.750 113.797 114.554 -0.012 0.000 3.084 248 T HA 0.438 4.792 4.350 0.006 0.000 0.270 248 T C 0.925 175.623 174.700 -0.003 0.000 1.008 248 T CA -0.050 62.057 62.100 0.012 0.000 0.900 248 T CB 0.197 69.029 68.868 -0.059 0.000 1.084 248 T HN 0.654 nan 8.240 nan 0.000 0.538 249 G N 1.988 110.772 108.800 -0.026 0.000 2.606 249 G HA2 0.398 4.362 3.960 0.006 0.000 0.262 249 G HA3 0.398 4.362 3.960 0.006 0.000 0.262 249 G C 0.857 175.764 174.900 0.011 0.000 1.394 249 G CA -0.473 44.612 45.100 -0.025 0.000 1.044 249 G HN 0.335 nan 8.290 nan 0.000 0.553 250 K N -1.334 119.067 120.400 0.003 0.000 2.280 250 K HA 0.149 4.473 4.320 0.006 0.000 0.202 250 K C 1.347 177.951 176.600 0.007 0.000 1.047 250 K CA 1.234 57.528 56.287 0.012 0.000 0.942 250 K CB -0.198 32.304 32.500 0.004 0.000 0.739 250 K HN 1.434 nan 8.250 nan 0.000 0.457 251 G N 0.999 109.796 108.800 -0.005 0.000 2.132 251 G HA2 -0.267 3.696 3.960 0.006 0.000 0.228 251 G HA3 -0.267 3.696 3.960 0.006 0.000 0.228 251 G C -0.020 174.865 174.900 -0.024 0.000 1.000 251 G CA 0.275 45.371 45.100 -0.008 0.000 0.693 251 G HN 0.749 nan 8.290 nan 0.000 0.515 252 S N -1.284 114.395 115.700 -0.035 0.000 2.720 252 S HA 0.915 5.389 4.470 0.006 0.000 0.287 252 S C -0.611 173.950 174.600 -0.064 0.000 1.168 252 S CA -0.317 57.856 58.200 -0.044 0.000 0.832 252 S CB 2.575 65.761 63.200 -0.024 0.000 1.166 252 S HN 1.670 nan 8.310 nan 0.000 0.493 253 I N -2.305 118.225 120.570 -0.068 0.000 3.174 253 I HA 0.809 4.982 4.170 0.006 0.000 0.313 253 I C -1.730 174.352 176.117 -0.058 0.000 1.155 253 I CA -0.701 60.549 61.300 -0.083 0.000 0.977 253 I CB 1.969 39.889 38.000 -0.132 0.000 1.248 253 I HN 0.642 nan 8.210 nan 0.000 0.453 254 D N 1.321 121.686 120.400 -0.058 0.000 2.934 254 D HA 0.262 4.906 4.640 0.006 0.000 0.230 254 D C -1.540 174.736 176.300 -0.040 0.000 1.204 254 D CA -0.375 53.600 54.000 -0.041 0.000 0.873 254 D CB 2.060 42.840 40.800 -0.033 0.000 1.645 254 D HN 0.527 nan 8.370 nan 0.000 0.502 255 D N 1.429 121.810 120.400 -0.032 0.000 2.455 255 D HA 0.171 4.815 4.640 0.006 0.000 0.241 255 D C 0.293 176.582 176.300 -0.018 0.000 1.138 255 D CA 0.523 54.507 54.000 -0.026 0.000 0.877 255 D CB 1.006 41.787 40.800 -0.032 0.000 1.187 255 D HN 0.111 nan 8.370 nan 0.000 0.451 256 R N 2.275 122.771 120.500 -0.007 0.000 2.771 256 R HA 0.452 4.796 4.340 0.006 0.000 0.274 256 R C -2.612 173.704 176.300 0.027 0.000 0.987 256 R CA -1.770 54.335 56.100 0.007 0.000 0.908 256 R CB 1.972 32.276 30.300 0.008 0.000 1.213 256 R HN 0.205 nan 8.270 nan 0.000 0.468 257 P HA 0.164 nan 4.420 nan 0.000 0.275 257 P C -2.485 174.877 177.300 0.102 0.000 1.266 257 P CA -1.195 61.938 63.100 0.054 0.000 0.793 257 P CB 0.010 31.739 31.700 0.048 0.000 1.074 258 P HA 0.160 nan 4.420 nan 0.000 0.290 258 P C -0.618 176.713 177.300 0.051 0.000 1.276 258 P CA -0.377 62.772 63.100 0.082 0.000 0.808 258 P CB 0.484 32.233 31.700 0.082 0.000 0.966 259 C N 2.958 122.283 119.300 0.042 0.000 2.632 259 C HA 0.281 4.744 4.460 0.006 0.000 0.415 259 C C 1.832 176.843 174.990 0.036 0.000 1.332 259 C CA 0.964 59.951 59.018 -0.052 0.000 1.874 259 C CB -1.054 26.597 27.740 -0.149 0.000 2.596 259 C HN 0.780 nan 8.230 nan 0.000 0.590 260 S N 2.517 118.197 115.700 -0.033 0.000 2.691 260 S HA 0.200 4.674 4.470 0.006 0.000 0.258 260 S C -0.112 174.538 174.600 0.084 0.000 1.078 260 S CA -0.113 58.175 58.200 0.146 0.000 1.000 260 S CB -0.264 62.948 63.200 0.019 0.000 0.942 260 S HN 0.849 nan 8.310 nan 0.000 0.521 261 H N 0.751 119.622 119.070 -0.331 0.000 2.527 261 H HA 0.719 5.278 4.556 0.005 0.000 0.321 261 H C -1.213 173.733 175.328 -0.636 0.000 1.087 261 H CA -0.419 55.441 56.048 -0.313 0.000 1.337 261 H CB 0.424 30.005 29.762 -0.302 0.000 1.440 261 H HN 0.292 nan 8.280 nan 0.000 0.490 262 F N 0.853 120.602 119.950 -0.334 0.000 2.601 262 F HA 0.518 5.047 4.527 0.003 0.000 0.309 262 F C -0.752 174.737 175.800 -0.518 0.000 1.089 262 F CA -0.992 56.749 58.000 -0.432 0.000 0.940 262 F CB 1.711 40.333 39.000 -0.631 0.000 1.273 262 F HN 0.193 nan 8.300 nan 0.000 0.450 263 V N 2.802 122.775 119.914 0.098 0.000 2.735 263 V HA 0.402 4.526 4.120 0.006 0.000 0.310 263 V C -0.713 175.550 176.094 0.282 0.000 1.061 263 V CA -0.996 61.423 62.300 0.200 0.000 0.913 263 V CB 2.164 34.116 31.823 0.215 0.000 1.005 263 V HN 0.630 nan 8.190 nan 0.000 0.428 264 L N 3.693 125.099 121.223 0.304 0.000 2.499 264 L HA 0.315 4.659 4.340 0.006 0.000 0.273 264 L C 0.087 177.015 176.870 0.096 0.000 1.195 264 L CA 0.699 55.641 54.840 0.171 0.000 0.882 264 L CB 0.227 42.292 42.059 0.009 0.000 1.133 264 L HN 0.840 nan 8.230 nan 0.000 0.483 265 N N 1.948 120.715 118.700 0.111 0.000 2.558 265 N HA 0.247 4.991 4.740 0.006 0.000 0.242 265 N C 0.411 175.928 175.510 0.011 0.000 0.979 265 N CA 0.051 53.135 53.050 0.056 0.000 0.931 265 N CB 1.062 39.611 38.487 0.103 0.000 1.122 265 N HN 0.729 nan 8.380 nan 0.000 0.508 266 T N 0.324 114.752 114.554 -0.210 0.000 3.118 266 T HA -0.017 4.337 4.350 0.006 0.000 0.260 266 T C 0.577 175.147 174.700 -0.216 0.000 1.139 266 T CA 0.827 62.770 62.100 -0.262 0.000 1.085 266 T CB -0.382 68.197 68.868 -0.482 0.000 0.934 266 T HN 0.434 nan 8.240 nan 0.000 0.518 267 Y N 1.150 121.486 120.300 0.060 0.000 2.468 267 Y HA 0.531 5.084 4.550 0.006 0.000 0.268 267 Y C 0.717 176.635 175.900 0.030 0.000 1.177 267 Y CA -1.294 56.828 58.100 0.037 0.000 1.265 267 Y CB 0.027 38.504 38.460 0.027 0.000 1.103 267 Y HN 0.078 nan 8.280 nan 0.000 0.522 268 K N 0.291 120.774 120.400 0.137 0.000 2.221 268 K HA 0.504 4.828 4.320 0.006 0.000 0.258 268 K C -0.666 175.951 176.600 0.029 0.000 0.944 268 K CA -0.549 55.786 56.287 0.080 0.000 0.823 268 K CB 1.656 34.195 32.500 0.066 0.000 1.113 268 K HN -0.163 nan 8.250 nan 0.000 0.431 269 S N 4.294 119.999 115.700 0.009 0.000 2.433 269 S HA 0.638 5.112 4.470 0.006 0.000 0.310 269 S C -1.194 173.374 174.600 -0.054 0.000 1.097 269 S CA -0.726 57.460 58.200 -0.024 0.000 1.103 269 S CB 0.199 63.396 63.200 -0.005 0.000 0.992 269 S HN 0.569 nan 8.310 nan 0.000 0.469 270 R N 3.103 123.540 120.500 -0.107 0.000 2.561 270 R HA 0.262 4.606 4.340 0.006 0.000 0.266 270 R C -1.435 174.751 176.300 -0.190 0.000 1.091 270 R CA -0.798 55.228 56.100 -0.123 0.000 0.927 270 R CB 1.814 32.032 30.300 -0.136 0.000 1.240 270 R HN 0.528 nan 8.270 nan 0.000 0.449 271 K N 4.035 124.311 120.400 -0.206 0.000 2.276 271 K HA 0.349 4.673 4.320 0.006 0.000 0.285 271 K C -0.368 175.901 176.600 -0.551 0.000 1.062 271 K CA -0.322 55.743 56.287 -0.369 0.000 0.918 271 K CB 0.605 32.876 32.500 -0.382 0.000 1.055 271 K HN 0.499 nan 8.250 nan 0.000 0.477 272 L N 4.610 125.527 121.223 -0.511 0.000 2.334 272 L HA 0.304 4.648 4.340 0.006 0.000 0.277 272 L C 0.618 177.157 176.870 -0.551 0.000 1.075 272 L CA -0.321 54.274 54.840 -0.409 0.000 0.804 272 L CB 0.584 42.496 42.059 -0.244 0.000 1.174 272 L HN 0.642 nan 8.230 nan 0.000 0.438 273 F N -0.969 118.960 119.950 -0.034 0.000 2.619 273 F HA 0.133 4.663 4.527 0.005 0.000 0.281 273 F C 1.290 177.080 175.800 -0.017 0.000 1.065 273 F CA -0.406 57.581 58.000 -0.022 0.000 1.304 273 F CB 0.121 39.109 39.000 -0.020 0.000 1.059 273 F HN 0.464 nan 8.300 nan 0.000 0.648 274 N N 1.917 120.715 118.700 0.163 0.000 2.447 274 N HA -0.064 4.680 4.740 0.006 0.000 0.263 274 N C 1.276 176.816 175.510 0.050 0.000 1.226 274 N CA 0.429 53.533 53.050 0.090 0.000 0.906 274 N CB 1.314 39.840 38.487 0.065 0.000 1.060 274 N HN 0.146 nan 8.380 nan 0.000 0.468 275 K N 2.618 123.043 120.400 0.043 0.000 2.283 275 K HA -0.060 4.263 4.320 0.006 0.000 0.202 275 K C 0.877 177.488 176.600 0.018 0.000 1.048 275 K CA 1.271 57.574 56.287 0.027 0.000 0.948 275 K CB -0.266 32.248 32.500 0.024 0.000 0.742 275 K HN 0.583 nan 8.250 nan 0.000 0.458 276 D N 0.909 121.319 120.400 0.018 0.000 2.137 276 D HA 0.104 4.748 4.640 0.006 0.000 0.202 276 D C 2.089 178.401 176.300 0.020 0.000 0.970 276 D CA 1.426 55.433 54.000 0.012 0.000 0.837 276 D CB -0.097 40.708 40.800 0.008 0.000 0.981 276 D HN 0.318 nan 8.370 nan 0.000 0.475 277 L N 0.650 121.887 121.223 0.023 0.000 2.046 277 L HA -0.106 4.238 4.340 0.006 0.000 0.208 277 L C 2.581 179.476 176.870 0.042 0.000 1.077 277 L CA 0.627 55.484 54.840 0.028 0.000 0.747 277 L CB -0.382 41.682 42.059 0.010 0.000 0.896 277 L HN -0.017 nan 8.230 nan 0.000 0.432 278 I N 0.698 121.280 120.570 0.020 0.000 2.163 278 I HA -0.343 3.831 4.170 0.006 0.000 0.243 278 I C 2.756 178.912 176.117 0.065 0.000 1.085 278 I CA 1.856 63.171 61.300 0.024 0.000 1.347 278 I CB -0.291 37.709 38.000 0.000 0.000 1.044 278 I HN 0.371 nan 8.210 nan 0.000 0.408 279 K N 0.391 120.818 120.400 0.045 0.000 2.167 279 K HA -0.025 4.298 4.320 0.006 0.000 0.203 279 K C 1.895 178.532 176.600 0.061 0.000 1.052 279 K CA 1.021 57.334 56.287 0.043 0.000 0.956 279 K CB -0.448 32.060 32.500 0.014 0.000 0.735 279 K HN 0.130 nan 8.250 nan 0.000 0.451 280 V N 1.019 120.968 119.914 0.058 0.000 2.358 280 V HA -0.236 3.888 4.120 0.006 0.000 0.246 280 V C 2.229 178.374 176.094 0.086 0.000 1.047 280 V CA 1.611 63.945 62.300 0.055 0.000 1.035 280 V CB -0.719 31.127 31.823 0.039 0.000 0.658 280 V HN 0.296 nan 8.190 nan 0.000 0.452 281 Y N 1.428 121.719 120.300 -0.015 0.000 2.163 281 Y HA -0.248 4.306 4.550 0.006 0.000 0.288 281 Y C 2.620 178.492 175.900 -0.045 0.000 1.136 281 Y CA 2.224 60.305 58.100 -0.031 0.000 1.147 281 Y CB -0.285 38.156 38.460 -0.032 0.000 0.987 281 Y HN 0.365 nan 8.280 nan 0.000 0.509 282 E N 0.173 120.433 120.200 0.100 0.000 2.048 282 E HA -0.326 4.028 4.350 0.006 0.000 0.202 282 E C 2.092 178.640 176.600 -0.087 0.000 1.021 282 E CA 2.140 58.545 56.400 0.008 0.000 0.825 282 E CB -1.187 28.542 29.700 0.050 0.000 0.756 282 E HN 0.467 nan 8.360 nan 0.000 0.454 283 F N 0.420 120.263 119.950 -0.177 0.000 2.043 283 F HA -0.245 4.286 4.527 0.006 0.000 0.297 283 F C 2.248 177.859 175.800 -0.316 0.000 1.121 283 F CA 2.030 59.887 58.000 -0.239 0.000 1.199 283 F CB -0.791 38.063 39.000 -0.242 0.000 0.968 283 F HN 0.000 nan 8.300 nan 0.000 0.478 284 V N 0.804 120.540 119.914 -0.296 0.000 2.231 284 V HA -0.429 3.695 4.120 0.006 0.000 0.250 284 V C 2.514 178.288 176.094 -0.533 0.000 1.058 284 V CA 2.619 64.611 62.300 -0.514 0.000 1.022 284 V CB -0.925 30.588 31.823 -0.517 0.000 0.640 284 V HN 0.370 nan 8.190 nan 0.000 0.445 285 K N -0.386 119.688 120.400 -0.543 0.000 1.991 285 K HA -0.239 4.085 4.320 0.006 0.000 0.212 285 K C 1.851 178.221 176.600 -0.383 0.000 1.049 285 K CA 2.223 58.227 56.287 -0.472 0.000 0.932 285 K CB -0.272 31.939 32.500 -0.483 0.000 0.717 285 K HN 0.457 nan 8.250 nan 0.000 0.441 286 D N -0.797 119.381 120.400 -0.370 0.000 2.277 286 D HA -0.048 4.596 4.640 0.006 0.000 0.208 286 D C 1.655 177.709 176.300 -0.410 0.000 0.962 286 D CA 0.713 54.521 54.000 -0.320 0.000 0.865 286 D CB 0.351 41.011 40.800 -0.233 0.000 0.939 286 D HN 0.096 nan 8.370 nan 0.000 0.510 287 S N -1.196 114.128 115.700 -0.628 0.000 2.691 287 S HA 0.184 4.658 4.470 0.006 0.000 0.241 287 S C 1.678 175.928 174.600 -0.584 0.000 1.077 287 S CA -0.176 57.576 58.200 -0.747 0.000 0.900 287 S CB 0.149 62.445 63.200 -1.506 0.000 0.805 287 S HN 0.043 nan 8.310 nan 0.000 0.529 288 L N 1.020 121.890 121.223 -0.589 0.000 2.416 288 L HA 0.334 4.677 4.340 0.006 0.000 0.216 288 L C 1.844 178.556 176.870 -0.263 0.000 1.098 288 L CA 0.430 55.065 54.840 -0.341 0.000 0.840 288 L CB -0.919 40.964 42.059 -0.293 0.000 0.981 288 L HN 0.549 nan 8.230 nan 0.000 0.462 289 G N 1.472 110.082 108.800 -0.316 0.000 2.596 289 G HA2 -0.441 3.522 3.960 0.006 0.000 0.304 289 G HA3 -0.441 3.522 3.960 0.006 0.000 0.304 289 G C 0.787 175.598 174.900 -0.147 0.000 1.189 289 G CA 0.796 45.732 45.100 -0.273 0.000 0.986 289 G HN 0.342 nan 8.290 nan 0.000 0.548 290 T N -0.546 113.956 114.554 -0.087 0.000 3.105 290 T HA 0.595 4.949 4.350 0.006 0.000 0.253 290 T C 1.166 175.922 174.700 0.093 0.000 1.047 290 T CA 0.335 62.445 62.100 0.017 0.000 0.944 290 T CB -0.044 68.836 68.868 0.020 0.000 1.016 290 T HN 0.583 nan 8.240 nan 0.000 0.544 291 L N 2.614 123.896 121.223 0.099 0.000 2.540 291 L HA 0.259 4.602 4.340 0.006 0.000 0.276 291 L C -2.174 174.855 176.870 0.265 0.000 1.212 291 L CA -1.728 53.203 54.840 0.151 0.000 0.893 291 L CB 0.188 42.310 42.059 0.105 0.000 1.138 291 L HN 0.075 nan 8.230 nan 0.000 0.491 292 P HA 0.282 nan 4.420 nan 0.000 0.274 292 P C -1.001 176.520 177.300 0.368 0.000 1.231 292 P CA -0.078 63.146 63.100 0.207 0.000 0.790 292 P CB 0.721 32.461 31.700 0.067 0.000 0.951 293 F N -1.662 118.452 119.950 0.274 0.000 2.789 293 F HA 0.805 5.336 4.527 0.007 0.000 0.319 293 F C -0.813 175.168 175.800 0.302 0.000 1.168 293 F CA -1.105 57.156 58.000 0.435 0.000 0.934 293 F CB 0.708 39.926 39.000 0.362 0.000 1.375 293 F HN 0.337 nan 8.300 nan 0.000 0.480 294 S N -1.438 114.468 115.700 0.343 0.000 2.667 294 S HA 0.640 5.113 4.470 0.006 0.000 0.292 294 S C -2.717 172.027 174.600 0.240 0.000 1.126 294 S CA -1.642 56.598 58.200 0.067 0.000 0.881 294 S CB 2.132 65.142 63.200 -0.317 0.000 1.132 294 S HN 0.413 nan 8.310 nan 0.000 0.492 295 P HA 0.043 nan 4.420 nan 0.000 0.218 295 P C 1.381 178.735 177.300 0.091 0.000 1.149 295 P CA 0.854 64.023 63.100 0.115 0.000 0.817 295 P CB 0.052 31.777 31.700 0.042 0.000 0.785 296 R N -1.135 119.372 120.500 0.012 0.000 2.105 296 R HA -0.158 4.185 4.340 0.006 0.000 0.239 296 R C 2.270 178.643 176.300 0.123 0.000 1.135 296 R CA 1.423 57.531 56.100 0.013 0.000 0.967 296 R CB -0.845 29.412 30.300 -0.070 0.000 0.861 296 R HN 0.446 nan 8.270 nan 0.000 0.442 297 H N 0.022 119.183 119.070 0.152 0.000 2.387 297 H HA -0.099 4.462 4.556 0.007 0.000 0.299 297 H C 2.093 177.590 175.328 0.281 0.000 1.099 297 H CA 1.114 57.282 56.048 0.201 0.000 1.315 297 H CB 0.089 30.018 29.762 0.278 0.000 1.380 297 H HN 0.128 nan 8.280 nan 0.000 0.513 298 L N 0.075 121.511 121.223 0.354 0.000 2.179 298 L HA -0.107 4.237 4.340 0.006 0.000 0.208 298 L C 1.467 178.422 176.870 0.142 0.000 1.096 298 L CA 0.672 55.645 54.840 0.221 0.000 0.779 298 L CB -0.169 41.954 42.059 0.106 0.000 0.922 298 L HN 0.235 nan 8.230 nan 0.000 0.443 299 D N -0.683 119.790 120.400 0.122 0.000 2.312 299 D HA -0.183 4.461 4.640 0.006 0.000 0.211 299 D C 1.812 178.132 176.300 0.034 0.000 0.964 299 D CA 0.700 54.732 54.000 0.053 0.000 0.877 299 D CB -0.030 40.795 40.800 0.041 0.000 0.924 299 D HN 0.297 nan 8.370 nan 0.000 0.515 300 Y N -0.262 119.996 120.300 -0.071 0.000 2.352 300 Y HA -0.210 4.344 4.550 0.006 0.000 0.292 300 Y C 1.071 176.777 175.900 -0.322 0.000 1.136 300 Y CA 1.398 59.374 58.100 -0.207 0.000 1.227 300 Y CB -0.247 38.044 38.460 -0.282 0.000 0.991 300 Y HN 0.019 nan 8.280 nan 0.000 0.545 301 Y N -0.055 120.161 120.300 -0.141 0.000 2.466 301 Y HA 0.271 4.824 4.550 0.006 0.000 0.272 301 Y C 1.746 177.491 175.900 -0.258 0.000 1.169 301 Y CA 0.109 58.045 58.100 -0.272 0.000 1.285 301 Y CB -0.018 38.212 38.460 -0.382 0.000 1.078 301 Y HN 0.132 nan 8.280 nan 0.000 0.523 302 G N 1.463 110.211 108.800 -0.086 0.000 2.393 302 G HA2 -0.299 3.665 3.960 0.006 0.000 0.299 302 G HA3 -0.299 3.665 3.960 0.006 0.000 0.299 302 G C 0.747 175.596 174.900 -0.085 0.000 0.990 302 G CA 0.546 45.597 45.100 -0.082 0.000 1.118 302 G HN 0.523 nan 8.290 nan 0.000 0.513 303 L N -1.758 119.400 121.223 -0.108 0.000 2.201 303 L HA 0.075 4.418 4.340 0.006 0.000 0.212 303 L C 1.041 177.867 176.870 -0.072 0.000 1.105 303 L CA 0.829 55.591 54.840 -0.131 0.000 0.775 303 L CB -0.153 41.791 42.059 -0.191 0.000 0.913 303 L HN 0.284 nan 8.230 nan 0.000 0.440 304 V N -0.460 119.423 119.914 -0.052 0.000 2.760 304 V HA 0.188 4.311 4.120 0.006 0.000 0.309 304 V C -0.231 175.847 176.094 -0.027 0.000 1.077 304 V CA -1.297 60.984 62.300 -0.033 0.000 0.910 304 V CB 1.990 33.799 31.823 -0.023 0.000 1.008 304 V HN 0.050 nan 8.190 nan 0.000 0.424 305 K N 3.020 123.407 120.400 -0.022 0.000 2.405 305 K HA 0.303 4.627 4.320 0.006 0.000 0.276 305 K C 1.265 177.857 176.600 -0.014 0.000 1.099 305 K CA 1.015 57.291 56.287 -0.019 0.000 1.120 305 K CB -0.025 32.467 32.500 -0.015 0.000 0.877 305 K HN 1.199 nan 8.250 nan 0.000 0.472 306 G N 1.849 110.640 108.800 -0.015 0.000 2.299 306 G HA2 -0.210 3.753 3.960 0.006 0.000 0.237 306 G HA3 -0.210 3.753 3.960 0.006 0.000 0.237 306 G C 0.423 175.319 174.900 -0.008 0.000 1.027 306 G CA -0.146 44.949 45.100 -0.009 0.000 0.619 306 G HN 1.217 nan 8.290 nan 0.000 0.513 307 G N -1.732 107.061 108.800 -0.010 0.000 2.340 307 G HA2 0.483 4.447 3.960 0.006 0.000 0.527 307 G HA3 0.483 4.447 3.960 0.006 0.000 0.527 307 G C 0.590 175.486 174.900 -0.006 0.000 1.381 307 G CA 0.857 45.953 45.100 -0.007 0.000 1.001 307 G HN 1.759 nan 8.290 nan 0.000 0.626 308 S N -0.610 115.089 115.700 -0.002 0.000 2.558 308 S HA 0.135 4.609 4.470 0.006 0.000 0.217 308 S C 2.230 176.821 174.600 -0.015 0.000 0.975 308 S CA 1.259 59.455 58.200 -0.005 0.000 0.912 308 S CB 0.170 63.374 63.200 0.007 0.000 0.776 308 S HN 1.267 nan 8.310 nan 0.000 0.526 309 L N 2.346 123.564 121.223 -0.009 0.000 1.990 309 L HA -0.033 4.311 4.340 0.006 0.000 0.213 309 L C 2.226 179.084 176.870 -0.019 0.000 1.072 309 L CA 1.854 56.685 54.840 -0.014 0.000 0.755 309 L CB -0.787 41.278 42.059 0.009 0.000 0.889 309 L HN 0.214 nan 8.230 nan 0.000 0.432 310 K N -1.302 119.095 120.400 -0.005 0.000 2.209 310 K HA -0.090 4.234 4.320 0.006 0.000 0.204 310 K C 2.098 178.694 176.600 -0.007 0.000 1.048 310 K CA 1.311 57.598 56.287 0.000 0.000 0.940 310 K CB -0.150 32.353 32.500 0.006 0.000 0.729 310 K HN 0.302 nan 8.250 nan 0.000 0.451 311 S N 0.459 116.151 115.700 -0.013 0.000 2.377 311 S HA -0.059 4.415 4.470 0.006 0.000 0.223 311 S C 2.054 176.637 174.600 -0.029 0.000 1.030 311 S CA 0.685 58.879 58.200 -0.010 0.000 0.970 311 S CB 0.041 63.239 63.200 -0.002 0.000 0.830 311 S HN 0.031 nan 8.310 nan 0.000 0.473 312 V N 3.069 122.934 119.914 -0.082 0.000 2.307 312 V HA -0.147 3.977 4.120 0.006 0.000 0.245 312 V C 2.118 178.092 176.094 -0.201 0.000 1.045 312 V CA 1.473 63.649 62.300 -0.207 0.000 1.024 312 V CB -0.724 30.845 31.823 -0.422 0.000 0.651 312 V HN 0.424 nan 8.190 nan 0.000 0.449 313 N N 0.015 118.647 118.700 -0.113 0.000 2.120 313 N HA -0.136 4.608 4.740 0.006 0.000 0.188 313 N C 1.690 177.213 175.510 0.022 0.000 1.024 313 N CA 1.252 54.302 53.050 0.000 0.000 0.852 313 N CB -0.418 38.091 38.487 0.037 0.000 1.003 313 N HN 0.322 nan 8.380 nan 0.000 0.424 314 L N 0.994 122.221 121.223 0.008 0.000 2.056 314 L HA -0.015 4.329 4.340 0.006 0.000 0.207 314 L C 2.203 179.086 176.870 0.023 0.000 1.078 314 L CA 0.905 55.756 54.840 0.018 0.000 0.749 314 L CB -0.388 41.680 42.059 0.014 0.000 0.901 314 L HN 0.111 nan 8.230 nan 0.000 0.433 315 L N -1.374 119.862 121.223 0.021 0.000 2.079 315 L HA -0.252 4.092 4.340 0.006 0.000 0.210 315 L C 2.321 179.234 176.870 0.072 0.000 1.081 315 L CA 1.637 56.504 54.840 0.046 0.000 0.752 315 L CB -0.754 41.358 42.059 0.089 0.000 0.896 315 L HN 0.315 nan 8.230 nan 0.000 0.433 316 T N -0.772 113.831 114.554 0.082 0.000 2.777 316 T HA -0.175 4.178 4.350 0.006 0.000 0.266 316 T C 1.930 176.683 174.700 0.088 0.000 1.040 316 T CA 1.192 63.373 62.100 0.134 0.000 1.141 316 T CB -0.128 68.884 68.868 0.241 0.000 0.868 316 T HN 0.216 nan 8.240 nan 0.000 0.444 317 M N 0.669 120.309 119.600 0.065 0.000 2.080 317 M HA -0.040 4.443 4.480 0.006 0.000 0.260 317 M C 2.013 178.333 176.300 0.032 0.000 1.068 317 M CA 1.690 57.016 55.300 0.044 0.000 1.109 317 M CB -0.518 32.104 32.600 0.036 0.000 1.342 317 M HN 0.250 nan 8.290 nan 0.000 0.405 318 M N -0.435 119.181 119.600 0.027 0.000 2.722 318 M HA 0.094 4.578 4.480 0.006 0.000 0.238 318 M C 1.140 177.449 176.300 0.015 0.000 1.098 318 M CA 0.650 55.956 55.300 0.011 0.000 1.062 318 M CB -0.460 32.133 32.600 -0.011 0.000 1.573 318 M HN 0.576 nan 8.290 nan 0.000 0.531 319 G N 0.862 109.683 108.800 0.035 0.000 2.166 319 G HA2 -0.273 3.691 3.960 0.006 0.000 0.260 319 G HA3 -0.273 3.691 3.960 0.006 0.000 0.260 319 G C 0.622 175.562 174.900 0.066 0.000 0.986 319 G CA 0.178 45.305 45.100 0.045 0.000 0.683 319 G HN 0.530 nan 8.290 nan 0.000 0.527 320 L N -0.830 120.438 121.223 0.075 0.000 2.554 320 L HA 0.403 4.747 4.340 0.006 0.000 0.226 320 L C 0.999 178.010 176.870 0.236 0.000 1.137 320 L CA 0.487 55.405 54.840 0.130 0.000 0.863 320 L CB 0.052 42.133 42.059 0.038 0.000 0.985 320 L HN 0.234 nan 8.230 nan 0.000 0.451 321 L N -1.064 120.278 121.223 0.198 0.000 2.431 321 L HA 0.372 4.715 4.340 0.006 0.000 0.266 321 L C -0.484 176.495 176.870 0.182 0.000 0.978 321 L CA -0.426 54.560 54.840 0.243 0.000 0.822 321 L CB 2.286 44.532 42.059 0.313 0.000 1.310 321 L HN -0.249 nan 8.230 nan 0.000 0.409 322 T N 3.847 118.482 114.554 0.135 0.000 2.743 322 T HA 0.342 4.695 4.350 0.006 0.000 0.293 322 T C -2.448 172.186 174.700 -0.111 0.000 0.945 322 T CA -1.082 61.003 62.100 -0.025 0.000 1.030 322 T CB 0.975 69.803 68.868 -0.065 0.000 0.912 322 T HN 0.293 nan 8.240 nan 0.000 0.483 323 P HA 0.326 nan 4.420 nan 0.000 0.281 323 P C -1.374 175.514 177.300 -0.685 0.000 1.249 323 P CA -0.680 62.141 63.100 -0.465 0.000 0.810 323 P CB 0.737 32.266 31.700 -0.284 0.000 1.008 324 Y N 1.652 121.639 120.300 -0.521 0.000 2.705 324 Y HA 0.281 4.835 4.550 0.007 0.000 0.355 324 Y C -1.941 173.757 175.900 -0.337 0.000 1.039 324 Y CA -2.179 55.682 58.100 -0.399 0.000 1.233 324 Y CB 1.232 39.349 38.460 -0.571 0.000 1.103 324 Y HN 0.276 nan 8.280 nan 0.000 0.624 325 P HA 0.096 nan 4.420 nan 0.000 0.271 325 P C -2.665 174.642 177.300 0.013 0.000 1.233 325 P CA -1.552 61.505 63.100 -0.071 0.000 0.789 325 P CB 0.477 32.142 31.700 -0.059 0.000 0.951 326 P HA 0.084 nan 4.420 nan 0.000 0.266 326 P C -0.540 176.763 177.300 0.003 0.000 1.195 326 P CA 0.815 63.956 63.100 0.069 0.000 0.768 326 P CB 0.181 31.980 31.700 0.165 0.000 0.838 327 L N 3.833 125.019 121.223 -0.060 0.000 2.287 327 L HA 0.417 4.761 4.340 0.006 0.000 0.287 327 L C 0.495 177.290 176.870 -0.125 0.000 1.022 327 L CA -0.215 54.561 54.840 -0.107 0.000 0.814 327 L CB 1.020 42.967 42.059 -0.188 0.000 1.217 327 L HN 0.325 nan 8.230 nan 0.000 0.420 328 N N 1.552 120.193 118.700 -0.099 0.000 2.321 328 N HA 0.225 4.969 4.740 0.006 0.000 0.299 328 N C -0.960 174.491 175.510 -0.099 0.000 1.048 328 N CA -0.681 52.309 53.050 -0.100 0.000 0.836 328 N CB 2.628 41.069 38.487 -0.077 0.000 1.269 328 N HN 0.576 nan 8.380 nan 0.000 0.486 329 D N 1.086 121.423 120.400 -0.104 0.000 2.376 329 D HA 0.235 4.879 4.640 0.006 0.000 0.268 329 D C 0.265 176.520 176.300 -0.075 0.000 1.252 329 D CA -0.332 53.616 54.000 -0.086 0.000 1.041 329 D CB 0.636 41.384 40.800 -0.086 0.000 1.109 329 D HN 0.418 nan 8.370 nan 0.000 0.552 330 I N -0.880 119.650 120.570 -0.067 0.000 2.754 330 I HA 0.177 4.351 4.170 0.006 0.000 0.285 330 I C -0.059 176.012 176.117 -0.077 0.000 1.166 330 I CA -0.650 60.614 61.300 -0.061 0.000 1.417 330 I CB 0.266 38.237 38.000 -0.048 0.000 1.382 330 I HN -0.006 nan 8.210 nan 0.000 0.588 331 D N 4.335 124.695 120.400 -0.066 0.000 2.458 331 D HA 0.309 4.952 4.640 0.006 0.000 0.243 331 D C 1.121 177.367 176.300 -0.091 0.000 1.146 331 D CA 1.461 55.418 54.000 -0.073 0.000 0.877 331 D CB 1.069 41.837 40.800 -0.054 0.000 1.176 331 D HN 1.002 nan 8.370 nan 0.000 0.461 332 G N 1.106 109.841 108.800 -0.109 0.000 2.194 332 G HA2 -0.274 3.690 3.960 0.006 0.000 0.236 332 G HA3 -0.274 3.690 3.960 0.006 0.000 0.236 332 G C 0.705 175.479 174.900 -0.211 0.000 0.987 332 G CA 0.178 45.194 45.100 -0.141 0.000 0.635 332 G HN 0.847 nan 8.290 nan 0.000 0.520 333 C N 0.187 119.368 119.300 -0.199 0.000 2.396 333 C HA 0.934 5.398 4.460 0.006 0.000 0.359 333 C C 0.209 175.087 174.990 -0.188 0.000 1.307 333 C CA -1.189 57.684 59.018 -0.242 0.000 2.392 333 C CB 1.622 29.248 27.740 -0.189 0.000 2.245 333 C HN 0.409 nan 8.230 nan 0.000 0.615 334 K N 1.171 121.465 120.400 -0.177 0.000 2.324 334 K HA 0.721 5.045 4.320 0.006 0.000 0.253 334 K C -1.365 175.185 176.600 -0.083 0.000 0.932 334 K CA -0.359 55.854 56.287 -0.123 0.000 0.799 334 K CB 2.011 34.440 32.500 -0.117 0.000 1.154 334 K HN 0.650 nan 8.250 nan 0.000 0.425 335 V N 0.994 120.869 119.914 -0.064 0.000 2.604 335 V HA 0.734 4.858 4.120 0.006 0.000 0.305 335 V C -0.548 175.533 176.094 -0.021 0.000 1.043 335 V CA -0.964 61.322 62.300 -0.023 0.000 0.888 335 V CB 1.765 33.579 31.823 -0.016 0.000 0.995 335 V HN 0.918 nan 8.190 nan 0.000 0.429 336 A N 3.688 126.508 122.820 -0.001 0.000 2.435 336 A HA 0.883 5.207 4.320 0.006 0.000 0.304 336 A C -0.935 176.600 177.584 -0.081 0.000 1.064 336 A CA -0.612 51.389 52.037 -0.059 0.000 0.727 336 A CB 2.059 21.032 19.000 -0.044 0.000 1.284 336 A HN 0.808 nan 8.150 nan 0.000 0.415 337 Q N 0.913 120.554 119.800 -0.266 0.000 2.359 337 Q HA 0.747 5.091 4.340 0.006 0.000 0.274 337 Q C -2.269 173.352 176.000 -0.633 0.000 1.074 337 Q CA -0.465 55.093 55.803 -0.409 0.000 0.810 337 Q CB 1.704 30.187 28.738 -0.425 0.000 1.342 337 Q HN 0.614 nan 8.270 nan 0.000 0.427 338 F N 1.229 120.994 119.950 -0.308 0.000 2.574 338 F HA 0.444 4.975 4.527 0.007 0.000 0.313 338 F C -0.505 175.159 175.800 -0.227 0.000 1.130 338 F CA -0.496 57.363 58.000 -0.235 0.000 0.936 338 F CB 2.393 41.293 39.000 -0.167 0.000 1.219 338 F HN 0.604 nan 8.300 nan 0.000 0.445 339 E N 2.492 122.677 120.200 -0.026 0.000 2.383 339 E HA 0.482 4.836 4.350 0.006 0.000 0.275 339 E C -1.840 174.690 176.600 -0.117 0.000 0.918 339 E CA -0.650 55.718 56.400 -0.054 0.000 0.764 339 E CB 1.858 31.518 29.700 -0.066 0.000 1.252 339 E HN 0.636 nan 8.360 nan 0.000 0.449 340 H N 0.600 119.715 119.070 0.075 0.000 2.980 340 H HA 0.360 4.920 4.556 0.007 0.000 0.367 340 H C -1.133 174.201 175.328 0.010 0.000 1.206 340 H CA -0.532 55.537 56.048 0.036 0.000 1.126 340 H CB 2.357 32.144 29.762 0.041 0.000 1.838 340 H HN 0.421 nan 8.280 nan 0.000 0.552 341 T N 2.368 117.020 114.554 0.164 0.000 2.758 341 T HA 0.404 4.758 4.350 0.006 0.000 0.285 341 T C 0.067 174.876 174.700 0.182 0.000 0.981 341 T CA -0.578 61.604 62.100 0.138 0.000 0.965 341 T CB 0.749 69.671 68.868 0.091 0.000 0.927 341 T HN 0.148 nan 8.240 nan 0.000 0.448 342 V N 3.738 123.783 119.914 0.218 0.000 2.581 342 V HA 0.480 4.603 4.120 0.006 0.000 0.303 342 V C -0.837 175.432 176.094 0.293 0.000 1.041 342 V CA -1.082 61.343 62.300 0.208 0.000 0.907 342 V CB 1.489 33.394 31.823 0.137 0.000 0.994 342 V HN 0.799 nan 8.190 nan 0.000 0.442 343 Y N 4.351 124.698 120.300 0.078 0.000 2.420 343 Y HA 0.787 5.340 4.550 0.006 0.000 0.334 343 Y C -0.833 175.034 175.900 -0.056 0.000 1.094 343 Y CA -1.147 56.878 58.100 -0.125 0.000 1.126 343 Y CB 1.763 40.046 38.460 -0.295 0.000 1.217 343 Y HN 0.582 nan 8.280 nan 0.000 0.462 344 L N 5.547 126.186 121.223 -0.975 0.000 2.438 344 L HA 0.747 5.091 4.340 0.006 0.000 0.270 344 L C -1.337 175.123 176.870 -0.683 0.000 0.972 344 L CA -0.091 54.429 54.840 -0.534 0.000 0.831 344 L CB 1.721 43.656 42.059 -0.206 0.000 1.273 344 L HN 0.733 nan 8.230 nan 0.000 0.405 345 S N 1.430 116.946 115.700 -0.306 0.000 2.625 345 S HA 0.644 5.118 4.470 0.006 0.000 0.271 345 S C 0.759 175.340 174.600 -0.032 0.000 1.161 345 S CA -0.058 58.065 58.200 -0.128 0.000 0.820 345 S CB 1.153 64.410 63.200 0.095 0.000 1.137 345 S HN 0.879 nan 8.310 nan 0.000 0.470 346 E N 0.297 120.463 120.200 -0.056 0.000 2.253 346 E HA -0.267 4.087 4.350 0.006 0.000 0.202 346 E C 1.530 178.041 176.600 -0.147 0.000 1.014 346 E CA 2.385 58.708 56.400 -0.128 0.000 0.823 346 E CB -1.430 nan 29.700 nan 0.000 0.736 346 E HN 0.765 nan 8.360 nan 0.000 0.478 347 H N -1.070 118.014 119.070 0.024 0.000 2.415 347 H HA 0.368 4.928 4.556 0.006 0.000 0.297 347 H C 1.477 176.820 175.328 0.026 0.000 1.048 347 H CA 1.103 57.174 56.048 0.038 0.000 1.365 347 H CB 0.799 30.600 29.762 0.064 0.000 1.421 347 H HN 0.593 nan 8.280 nan 0.000 0.533 348 G N 0.080 108.965 108.800 0.141 0.000 2.399 348 G HA2 0.220 4.184 3.960 0.006 0.000 0.256 348 G HA3 0.220 4.184 3.960 0.006 0.000 0.256 348 G C -1.499 173.439 174.900 0.064 0.000 1.236 348 G CA -0.574 44.578 45.100 0.087 0.000 0.914 348 G HN 0.173 nan 8.290 nan 0.000 0.482 349 K N 0.314 120.771 120.400 0.094 0.000 2.507 349 K HA 0.660 4.984 4.320 0.006 0.000 0.252 349 K C -1.356 175.341 176.600 0.162 0.000 0.943 349 K CA -0.586 55.752 56.287 0.085 0.000 0.808 349 K CB 2.457 34.984 32.500 0.046 0.000 1.142 349 K HN 0.479 nan 8.250 nan 0.000 0.426 350 E N 3.823 124.118 120.200 0.157 0.000 2.133 350 E HA 0.184 4.537 4.350 0.006 0.000 0.274 350 E C -0.963 175.723 176.600 0.143 0.000 0.930 350 E CA -0.976 55.518 56.400 0.155 0.000 0.770 350 E CB 1.617 31.402 29.700 0.142 0.000 1.104 350 E HN 0.498 nan 8.360 nan 0.000 0.403 351 V N 7.455 127.439 119.914 0.117 0.000 2.313 351 V HA 0.030 4.154 4.120 0.006 0.000 0.252 351 V C 1.342 177.430 176.094 -0.009 0.000 1.112 351 V CA 0.134 62.452 62.300 0.030 0.000 0.984 351 V CB 0.075 31.869 31.823 -0.048 0.000 1.157 351 V HN 0.840 nan 8.190 nan 0.000 0.493 352 L N 3.321 124.569 121.223 0.041 0.000 2.141 352 L HA -0.085 4.259 4.340 0.006 0.000 0.209 352 L C 2.399 179.247 176.870 -0.036 0.000 1.094 352 L CA 1.729 56.586 54.840 0.028 0.000 0.763 352 L CB -0.388 41.726 42.059 0.091 0.000 0.908 352 L HN 0.823 nan 8.230 nan 0.000 0.437 353 T N -3.716 110.806 114.554 -0.053 0.000 3.086 353 T HA 0.086 4.439 4.350 0.006 0.000 0.250 353 T C 0.887 175.528 174.700 -0.099 0.000 1.074 353 T CA -0.508 61.567 62.100 -0.042 0.000 0.988 353 T CB -0.105 68.793 68.868 0.050 0.000 0.988 353 T HN -0.049 nan 8.240 nan 0.000 0.530 354 R N 1.784 122.102 120.500 -0.303 0.000 2.566 354 R HA 0.448 4.791 4.340 0.006 0.000 0.273 354 R C 0.462 176.680 176.300 -0.136 0.000 0.981 354 R CA 0.725 56.629 56.100 -0.327 0.000 1.091 354 R CB -0.353 29.797 30.300 -0.249 0.000 0.924 354 R HN 0.474 nan 8.270 nan 0.000 0.411 355 G N 1.313 110.040 108.800 -0.123 0.000 2.798 355 G HA2 0.199 4.163 3.960 0.006 0.000 0.286 355 G HA3 0.199 4.163 3.960 0.006 0.000 0.286 355 G C -0.610 174.316 174.900 0.044 0.000 1.389 355 G CA -0.578 44.547 45.100 0.042 0.000 0.894 355 G HN 0.586 nan 8.290 nan 0.000 0.488 356 D N -0.149 120.314 120.400 0.105 0.000 2.312 356 D HA -0.051 4.593 4.640 0.006 0.000 0.211 356 D C 1.792 178.048 176.300 -0.073 0.000 0.964 356 D CA 1.288 55.276 54.000 -0.019 0.000 0.877 356 D CB 0.241 41.003 40.800 -0.063 0.000 0.924 356 D HN 0.522 nan 8.370 nan 0.000 0.515 357 D N -0.397 119.957 120.400 -0.077 0.000 2.120 357 D HA -0.092 4.552 4.640 0.006 0.000 0.202 357 D C 0.983 177.397 176.300 0.189 0.000 0.972 357 D CA 0.953 54.957 54.000 0.007 0.000 0.837 357 D CB -0.268 40.553 40.800 0.035 0.000 0.989 357 D HN 0.408 nan 8.370 nan 0.000 0.469 358 Y N 0.000 120.331 120.300 0.051 0.000 2.660 358 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 358 Y CA 0.000 58.160 58.100 0.100 0.000 1.940 358 Y CB 0.000 38.531 38.460 0.118 0.000 1.050 358 Y HN 0.000 nan 8.280 nan 0.000 0.758