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 2xok_1_E DATA FIRST_RESID 8 DATA SEQUENCE PITGKVTAVI GAIVDVHFEQ SELPAILNAL EIKTPQGKLV LEVAQHLGEN DATA SEQUENCE TVRTIAMDGT EGLVRGEKVL DTGGPISVPV GRETLGRIIN VIGEPIDERG DATA SEQUENCE PIKSKLRKPI HADPPSFAEQ STSAEILETG IKVVDLLAPY ARGGKIGLFG DATA SEQUENCE GAGVGKTVFI QELINNIAKA HGGFSVFTGV GERTREGNDL YREMKETGVI DATA SEQUENCE NLEGESKVAL VFGQMNEPPG ARARVALTGL TIAEYFRDEE GQDVLLFIDN DATA SEQUENCE IFRFTQAGSE VSALLGRIPS AVGYQPTLAT DMGLLQERIT TTKKGSVTSV DATA SEQUENCE QAVYVPADDL TDPAPATTFA HLDATTVLSR GISELGIYPA VDPLDSKSRL DATA SEQUENCE LDAAVVGQEH YDVASKVQET LQTYKSLQDI IAILGMDELS EQDKLTVERA DATA SEQUENCE RKIQRFLSQP FAVAEVFTGI PGKLVRLKDT VASFKAVLEG KYDNIPEHAF DATA SEQUENCE YMVGGIEDVV AKAEKLAAE 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.324 177.300 0.039 0.000 1.155 8 P CA 0.000 63.114 63.100 0.024 0.000 0.800 8 P CB 0.000 31.712 31.700 0.020 0.000 0.726 9 I N 1.563 122.164 120.570 0.051 0.000 2.752 9 I HA 0.157 4.324 4.170 -0.005 0.000 0.289 9 I C 0.371 176.579 176.117 0.152 0.000 1.197 9 I CA 1.326 62.684 61.300 0.097 0.000 1.432 9 I CB 0.360 38.404 38.000 0.072 0.000 1.359 9 I HN 0.300 nan 8.210 nan 0.000 0.571 10 T N 4.479 119.128 114.554 0.159 0.000 2.893 10 T HA 0.654 5.001 4.350 -0.005 0.000 0.293 10 T C 0.117 174.768 174.700 -0.081 0.000 1.027 10 T CA -0.643 61.498 62.100 0.069 0.000 0.988 10 T CB 1.933 70.808 68.868 0.013 0.000 1.043 10 T HN 0.812 nan 8.240 nan 0.000 0.461 11 G N 1.280 109.871 108.800 -0.348 0.000 3.211 11 G HA2 0.805 4.762 3.960 -0.005 0.000 0.262 11 G HA3 0.805 4.762 3.960 -0.005 0.000 0.262 11 G C -1.531 173.151 174.900 -0.362 0.000 1.352 11 G CA -0.799 43.868 45.100 -0.722 0.000 1.004 11 G HN 0.568 nan 8.290 nan 0.000 0.559 12 K N -0.488 119.716 120.400 -0.327 0.000 2.468 12 K HA 0.491 4.808 4.320 -0.005 0.000 0.252 12 K C -1.070 175.456 176.600 -0.124 0.000 0.932 12 K CA -0.680 55.514 56.287 -0.154 0.000 0.794 12 K CB 3.015 35.470 32.500 -0.075 0.000 1.241 12 K HN 0.232 nan 8.250 nan 0.000 0.428 13 V N 2.868 122.732 119.914 -0.084 0.000 2.479 13 V HA 0.004 4.121 4.120 -0.005 0.000 0.281 13 V C 1.221 177.290 176.094 -0.042 0.000 1.031 13 V CA 0.558 62.825 62.300 -0.055 0.000 1.038 13 V CB 0.777 32.576 31.823 -0.040 0.000 0.981 13 V HN 1.068 nan 8.190 nan 0.000 0.478 14 T N 1.097 115.632 114.554 -0.031 0.000 2.969 14 T HA 0.556 4.903 4.350 -0.005 0.000 0.250 14 T C 0.368 175.054 174.700 -0.023 0.000 1.021 14 T CA 0.472 62.553 62.100 -0.032 0.000 1.003 14 T CB 0.607 69.454 68.868 -0.035 0.000 1.040 14 T HN 0.932 nan 8.240 nan 0.000 0.492 15 A N 0.776 123.588 122.820 -0.014 0.000 2.488 15 A HA 0.693 5.011 4.320 -0.005 0.000 0.295 15 A C -1.405 176.175 177.584 -0.005 0.000 1.045 15 A CA -0.662 51.370 52.037 -0.009 0.000 0.703 15 A CB 1.888 20.885 19.000 -0.004 0.000 1.271 15 A HN 0.257 nan 8.150 nan 0.000 0.400 16 V N 3.322 123.232 119.914 -0.006 0.000 2.407 16 V HA 0.543 4.660 4.120 -0.005 0.000 0.291 16 V C -0.629 175.463 176.094 -0.003 0.000 1.018 16 V CA -0.106 62.192 62.300 -0.004 0.000 0.842 16 V CB 1.132 32.951 31.823 -0.006 0.000 0.996 16 V HN 0.718 nan 8.190 nan 0.000 0.426 17 I N 4.446 125.016 120.570 -0.001 0.000 2.560 17 I HA 0.548 4.715 4.170 -0.005 0.000 0.278 17 I C 0.989 177.105 176.117 -0.001 0.000 1.089 17 I CA -0.162 61.137 61.300 -0.002 0.000 1.086 17 I CB 1.364 39.363 38.000 -0.001 0.000 1.202 17 I HN 0.819 nan 8.210 nan 0.000 0.471 18 G N 4.518 113.317 108.800 -0.002 0.000 2.634 18 G HA2 -0.371 3.586 3.960 -0.005 0.000 0.309 18 G HA3 -0.371 3.586 3.960 -0.005 0.000 0.309 18 G C 0.857 175.757 174.900 -0.001 0.000 1.265 18 G CA 0.609 45.708 45.100 -0.003 0.000 0.998 18 G HN 0.857 nan 8.290 nan 0.000 0.551 19 A N -0.327 122.493 122.820 -0.001 0.000 2.259 19 A HA 0.509 4.826 4.320 -0.005 0.000 0.208 19 A C 0.973 178.561 177.584 0.006 0.000 1.201 19 A CA 0.787 52.826 52.037 0.002 0.000 0.824 19 A CB -0.237 18.764 19.000 0.001 0.000 0.838 19 A HN 0.675 nan 8.150 nan 0.000 0.485 20 I N 1.291 121.864 120.570 0.005 0.000 2.307 20 I HA 0.316 4.484 4.170 -0.005 0.000 0.289 20 I C -0.602 175.522 176.117 0.011 0.000 1.021 20 I CA -0.302 61.003 61.300 0.010 0.000 1.224 20 I CB 0.743 38.748 38.000 0.008 0.000 1.376 20 I HN -0.183 nan 8.210 nan 0.000 0.470 21 V N 5.704 125.627 119.914 0.015 0.000 2.581 21 V HA 0.425 4.543 4.120 -0.005 0.000 0.303 21 V C -0.446 175.660 176.094 0.021 0.000 1.041 21 V CA -0.560 61.748 62.300 0.013 0.000 0.907 21 V CB 2.511 34.341 31.823 0.011 0.000 0.994 21 V HN 0.582 nan 8.190 nan 0.000 0.442 22 D N 2.471 122.880 120.400 0.015 0.000 2.375 22 D HA 0.618 5.255 4.640 -0.005 0.000 0.247 22 D C -0.796 175.511 176.300 0.011 0.000 1.061 22 D CA -0.056 53.958 54.000 0.024 0.000 0.834 22 D CB 2.163 42.978 40.800 0.024 0.000 1.247 22 D HN 0.235 nan 8.370 nan 0.000 0.489 23 V N 2.215 122.142 119.914 0.022 0.000 2.680 23 V HA 0.323 4.441 4.120 -0.005 0.000 0.309 23 V C -0.114 175.966 176.094 -0.023 0.000 1.052 23 V CA -0.869 61.401 62.300 -0.050 0.000 0.908 23 V CB 2.183 33.963 31.823 -0.072 0.000 1.001 23 V HN 0.564 nan 8.190 nan 0.000 0.431 24 H N 2.484 121.407 119.070 -0.245 0.000 2.595 24 H HA 0.727 5.280 4.556 -0.005 0.000 0.346 24 H C -1.700 173.383 175.328 -0.410 0.000 1.181 24 H CA -0.386 55.558 56.048 -0.173 0.000 1.242 24 H CB 1.921 31.618 29.762 -0.109 0.000 1.652 24 H HN 0.509 nan 8.280 nan 0.000 0.548 25 F N -0.090 119.393 119.950 -0.778 0.000 2.950 25 F HA 0.236 4.760 4.527 -0.005 0.000 0.327 25 F C -0.443 175.055 175.800 -0.504 0.000 1.197 25 F CA -0.846 56.876 58.000 -0.464 0.000 0.954 25 F CB 1.319 40.146 39.000 -0.287 0.000 1.442 25 F HN 0.421 nan 8.300 nan 0.000 0.509 26 E N 0.470 120.689 120.200 0.033 0.000 2.202 26 E HA 0.290 4.637 4.350 -0.005 0.000 0.272 26 E C -1.218 175.376 176.600 -0.010 0.000 0.951 26 E CA -0.875 55.518 56.400 -0.012 0.000 0.813 26 E CB 1.305 31.016 29.700 0.019 0.000 1.151 26 E HN 0.420 nan 8.360 nan 0.000 0.398 27 Q N 0.975 120.768 119.800 -0.011 0.000 3.251 27 Q HA -0.131 4.206 4.340 -0.005 0.000 0.380 27 Q C 0.215 176.201 176.000 -0.024 0.000 1.047 27 Q CA 1.065 56.862 55.803 -0.010 0.000 1.231 27 Q CB -0.515 28.225 28.738 0.003 0.000 1.012 27 Q HN 0.762 nan 8.270 nan 0.000 0.438 28 S N 0.777 116.456 115.700 -0.036 0.000 3.521 28 S HA -0.305 4.162 4.470 -0.005 0.000 0.362 28 S C 0.282 174.837 174.600 -0.074 0.000 1.044 28 S CA 1.615 59.787 58.200 -0.046 0.000 1.091 28 S CB -1.184 62.002 63.200 -0.023 0.000 0.908 28 S HN 0.845 nan 8.310 nan 0.000 0.473 29 E N -0.533 119.598 120.200 -0.115 0.000 2.473 29 E HA 0.284 4.631 4.350 -0.005 0.000 0.204 29 E C 0.086 176.457 176.600 -0.382 0.000 0.994 29 E CA -0.282 56.020 56.400 -0.164 0.000 0.945 29 E CB 0.160 29.812 29.700 -0.079 0.000 0.990 29 E HN 0.659 nan 8.360 nan 0.000 0.493 30 L N 4.097 125.053 121.223 -0.444 0.000 2.640 30 L HA -0.028 4.309 4.340 -0.005 0.000 0.280 30 L C -1.879 174.684 176.870 -0.513 0.000 1.229 30 L CA -0.551 53.862 54.840 -0.712 0.000 0.919 30 L CB -0.562 41.158 42.059 -0.565 0.000 1.168 30 L HN -0.052 nan 8.230 nan 0.000 0.496 31 P HA 0.155 nan 4.420 nan 0.000 0.272 31 P C -0.489 176.795 177.300 -0.028 0.000 1.223 31 P CA -0.521 62.418 63.100 -0.268 0.000 0.784 31 P CB 0.782 32.333 31.700 -0.248 0.000 0.923 32 A N 2.980 125.817 122.820 0.028 0.000 2.386 32 A HA 0.252 4.570 4.320 -0.005 0.000 0.246 32 A C 0.657 178.299 177.584 0.097 0.000 1.089 32 A CA -0.473 51.612 52.037 0.080 0.000 0.790 32 A CB -0.534 18.459 19.000 -0.012 0.000 1.042 32 A HN 0.518 nan 8.150 nan 0.000 0.497 33 I N 0.093 120.674 120.570 0.017 0.000 2.692 33 I HA 0.098 4.266 4.170 -0.005 0.000 0.284 33 I C 0.337 176.413 176.117 -0.067 0.000 1.159 33 I CA 0.559 61.851 61.300 -0.012 0.000 1.423 33 I CB 0.210 38.159 38.000 -0.086 0.000 1.380 33 I HN 0.657 nan 8.210 nan 0.000 0.580 34 L N 2.744 123.920 121.223 -0.078 0.000 4.447 34 L HA -0.220 4.117 4.340 -0.005 0.000 0.400 34 L C -0.433 176.410 176.870 -0.045 0.000 1.110 34 L CA -0.071 54.676 54.840 -0.156 0.000 1.010 34 L CB -1.925 39.914 42.059 -0.367 0.000 2.154 34 L HN 0.704 nan 8.230 nan 0.000 0.685 35 N N 0.689 119.389 118.700 -0.001 0.000 2.492 35 N HA 0.686 5.423 4.740 -0.005 0.000 0.289 35 N C 0.180 175.716 175.510 0.044 0.000 1.133 35 N CA 0.423 53.486 53.050 0.022 0.000 0.961 35 N CB 1.351 39.841 38.487 0.006 0.000 1.186 35 N HN 0.251 nan 8.380 nan 0.000 0.493 36 A N 2.137 124.986 122.820 0.048 0.000 2.309 36 A HA 0.486 4.803 4.320 -0.005 0.000 0.290 36 A C -0.530 177.086 177.584 0.054 0.000 1.206 36 A CA -0.384 51.685 52.037 0.053 0.000 0.850 36 A CB -0.276 18.753 19.000 0.047 0.000 1.118 36 A HN 0.606 nan 8.150 nan 0.000 0.523 37 L N 2.652 123.914 121.223 0.064 0.000 2.322 37 L HA 0.472 4.809 4.340 -0.005 0.000 0.281 37 L C -0.085 176.819 176.870 0.056 0.000 1.014 37 L CA -0.359 54.529 54.840 0.080 0.000 0.815 37 L CB 1.849 43.977 42.059 0.115 0.000 1.247 37 L HN 0.748 nan 8.230 nan 0.000 0.421 38 E N 3.679 123.909 120.200 0.049 0.000 2.183 38 E HA 0.588 4.935 4.350 -0.005 0.000 0.271 38 E C -1.096 175.517 176.600 0.022 0.000 0.919 38 E CA -0.558 55.861 56.400 0.031 0.000 0.781 38 E CB 2.753 32.468 29.700 0.025 0.000 1.140 38 E HN 0.401 nan 8.360 nan 0.000 0.402 39 I N 2.175 122.753 120.570 0.013 0.000 2.441 39 I HA 0.311 4.478 4.170 -0.005 0.000 0.295 39 I C -0.088 176.031 176.117 0.004 0.000 0.994 39 I CA -0.909 60.393 61.300 0.004 0.000 1.144 39 I CB 1.422 39.422 38.000 -0.001 0.000 1.314 39 I HN 0.201 nan 8.210 nan 0.000 0.445 40 K N 3.919 124.320 120.400 0.001 0.000 2.234 40 K HA 0.429 4.747 4.320 -0.005 0.000 0.282 40 K C -0.085 176.515 176.600 -0.001 0.000 1.039 40 K CA -0.396 55.892 56.287 0.001 0.000 0.928 40 K CB 1.334 33.835 32.500 0.000 0.000 1.039 40 K HN 0.748 nan 8.250 nan 0.000 0.470 41 T N -0.429 114.125 114.554 -0.000 0.000 2.942 41 T HA 0.328 4.675 4.350 -0.005 0.000 0.289 41 T C -1.914 172.785 174.700 -0.001 0.000 1.044 41 T CA -2.065 60.035 62.100 -0.001 0.000 1.023 41 T CB 1.474 70.342 68.868 -0.000 0.000 1.123 41 T HN 0.193 nan 8.240 nan 0.000 0.512 42 P HA -0.126 nan 4.420 nan 0.000 0.216 42 P C 1.334 178.633 177.300 -0.001 0.000 1.150 42 P CA 1.195 64.293 63.100 -0.002 0.000 0.843 42 P CB 0.078 31.777 31.700 -0.002 0.000 0.787 43 Q N -1.136 118.664 119.800 -0.001 0.000 1.916 43 Q HA 0.127 4.464 4.340 -0.005 0.000 0.203 43 Q C 1.867 177.867 176.000 -0.000 0.000 0.983 43 Q CA 1.962 57.765 55.803 -0.001 0.000 0.846 43 Q CB -1.146 27.592 28.738 -0.000 0.000 0.909 43 Q HN 0.319 nan 8.270 nan 0.000 0.427 44 G N -0.700 108.100 108.800 0.001 0.000 3.409 44 G HA2 0.312 4.269 3.960 -0.005 0.000 0.168 44 G HA3 0.312 4.269 3.960 -0.005 0.000 0.168 44 G C -1.206 173.695 174.900 0.003 0.000 1.403 44 G CA -0.122 44.978 45.100 0.001 0.000 1.195 44 G HN 0.174 nan 8.290 nan 0.000 0.751 45 K N -0.097 120.305 120.400 0.004 0.000 2.482 45 K HA 0.704 5.021 4.320 -0.005 0.000 0.251 45 K C -1.741 174.864 176.600 0.008 0.000 0.936 45 K CA -0.815 55.476 56.287 0.006 0.000 0.791 45 K CB 2.706 35.211 32.500 0.008 0.000 1.213 45 K HN 0.424 nan 8.250 nan 0.000 0.428 46 L N 3.418 124.646 121.223 0.009 0.000 2.276 46 L HA 0.377 4.714 4.340 -0.005 0.000 0.286 46 L C -1.190 175.690 176.870 0.016 0.000 1.061 46 L CA -0.189 54.657 54.840 0.011 0.000 0.807 46 L CB 1.542 43.606 42.059 0.008 0.000 1.177 46 L HN 0.574 nan 8.230 nan 0.000 0.429 47 V N 6.578 126.504 119.914 0.020 0.000 2.472 47 V HA 0.475 4.592 4.120 -0.005 0.000 0.290 47 V C -0.001 176.112 176.094 0.032 0.000 1.037 47 V CA -0.565 61.752 62.300 0.027 0.000 0.908 47 V CB 1.590 33.430 31.823 0.028 0.000 0.985 47 V HN 0.645 nan 8.190 nan 0.000 0.454 48 L N 4.001 125.248 121.223 0.039 0.000 2.356 48 L HA 0.580 4.917 4.340 -0.005 0.000 0.277 48 L C -0.146 176.756 176.870 0.054 0.000 0.996 48 L CA -0.325 54.542 54.840 0.044 0.000 0.822 48 L CB 2.046 44.132 42.059 0.045 0.000 1.256 48 L HN 0.625 nan 8.230 nan 0.000 0.413 49 E N 2.155 122.388 120.200 0.054 0.000 2.216 49 E HA 0.407 4.754 4.350 -0.005 0.000 0.279 49 E C -1.093 175.538 176.600 0.053 0.000 0.997 49 E CA -0.792 55.644 56.400 0.060 0.000 0.817 49 E CB 1.967 31.712 29.700 0.075 0.000 1.096 49 E HN 0.311 nan 8.360 nan 0.000 0.393 50 V N 3.675 123.620 119.914 0.051 0.000 2.508 50 V HA 0.190 4.307 4.120 -0.005 0.000 0.281 50 V C 0.834 176.953 176.094 0.042 0.000 1.041 50 V CA 0.407 62.743 62.300 0.060 0.000 1.016 50 V CB 0.866 32.734 31.823 0.074 0.000 0.984 50 V HN 0.874 nan 8.190 nan 0.000 0.478 51 A N 3.855 126.707 122.820 0.053 0.000 2.013 51 A HA 0.366 4.683 4.320 -0.005 0.000 0.204 51 A C 0.708 178.318 177.584 0.044 0.000 1.262 51 A CA 0.282 52.338 52.037 0.032 0.000 0.800 51 A CB 0.354 19.369 19.000 0.027 0.000 0.909 51 A HN 0.769 nan 8.150 nan 0.000 0.472 52 Q N -0.814 119.043 119.800 0.094 0.000 2.391 52 Q HA 0.332 4.669 4.340 -0.005 0.000 0.279 52 Q C -1.678 174.472 176.000 0.251 0.000 1.028 52 Q CA -0.467 55.406 55.803 0.116 0.000 0.836 52 Q CB 1.814 30.595 28.738 0.071 0.000 1.414 52 Q HN 0.643 nan 8.270 nan 0.000 0.397 53 H N 2.925 121.998 119.070 0.004 0.000 2.761 53 H HA 0.183 4.736 4.556 -0.005 0.000 0.284 53 H C 0.499 175.840 175.328 0.021 0.000 1.105 53 H CA -0.249 55.808 56.048 0.014 0.000 1.352 53 H CB 0.788 30.547 29.762 -0.004 0.000 1.423 53 H HN 0.447 nan 8.280 nan 0.000 0.464 54 L N 2.823 124.126 121.223 0.134 0.000 2.552 54 L HA 0.153 4.490 4.340 -0.005 0.000 0.227 54 L C 1.290 178.208 176.870 0.080 0.000 1.146 54 L CA 0.380 55.273 54.840 0.088 0.000 0.858 54 L CB -0.211 41.889 42.059 0.069 0.000 0.969 54 L HN 0.862 nan 8.230 nan 0.000 0.451 55 G N 0.127 108.983 108.800 0.093 0.000 2.661 55 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.685 55 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.685 55 G C -0.007 174.943 174.900 0.083 0.000 1.298 55 G CA -0.455 44.692 45.100 0.078 0.000 0.855 55 G HN 0.263 nan 8.290 nan 0.000 0.560 56 E N -0.031 120.217 120.200 0.080 0.000 2.238 56 E HA -0.270 4.077 4.350 -0.005 0.000 0.219 56 E C 0.843 177.550 176.600 0.179 0.000 1.275 56 E CA 0.887 57.352 56.400 0.109 0.000 0.714 56 E CB -0.863 28.890 29.700 0.088 0.000 1.154 56 E HN 1.072 nan 8.360 nan 0.000 0.363 57 N N -1.289 117.472 118.700 0.103 0.000 2.741 57 N HA -0.149 4.588 4.740 -0.005 0.000 0.250 57 N C -0.997 174.561 175.510 0.080 0.000 1.115 57 N CA 1.919 54.987 53.050 0.030 0.000 0.724 57 N CB -1.254 37.181 38.487 -0.086 0.000 1.090 57 N HN 0.313 nan 8.380 nan 0.000 0.558 58 T N -0.612 114.021 114.554 0.132 0.000 2.823 58 T HA 0.669 5.016 4.350 -0.005 0.000 0.279 58 T C 0.527 175.271 174.700 0.073 0.000 0.998 58 T CA -0.713 61.478 62.100 0.152 0.000 0.994 58 T CB 2.521 71.487 68.868 0.164 0.000 0.960 58 T HN 0.141 nan 8.240 nan 0.000 0.448 59 V N 1.054 121.026 119.914 0.097 0.000 2.715 59 V HA 0.770 4.887 4.120 -0.005 0.000 0.310 59 V C -0.290 175.858 176.094 0.089 0.000 1.054 59 V CA -1.398 60.942 62.300 0.066 0.000 0.928 59 V CB 1.686 33.527 31.823 0.030 0.000 1.007 59 V HN 0.899 nan 8.190 nan 0.000 0.437 60 R N 2.527 123.078 120.500 0.085 0.000 2.338 60 R HA 0.719 5.056 4.340 -0.005 0.000 0.317 60 R C -0.129 176.209 176.300 0.064 0.000 0.968 60 R CA 0.227 56.367 56.100 0.066 0.000 0.849 60 R CB 1.519 31.852 30.300 0.055 0.000 1.128 60 R HN 1.131 nan 8.270 nan 0.000 0.448 61 T N 2.081 116.667 114.554 0.054 0.000 2.942 61 T HA 0.577 4.924 4.350 -0.005 0.000 0.289 61 T C 0.236 174.957 174.700 0.035 0.000 1.044 61 T CA -1.012 61.118 62.100 0.050 0.000 1.023 61 T CB 1.155 70.058 68.868 0.057 0.000 1.123 61 T HN 0.577 nan 8.240 nan 0.000 0.512 62 I N -0.102 120.489 120.570 0.034 0.000 2.433 62 I HA 0.803 4.970 4.170 -0.005 0.000 0.292 62 I C 0.291 176.424 176.117 0.028 0.000 1.001 62 I CA -1.504 59.811 61.300 0.026 0.000 1.119 62 I CB 1.339 39.352 38.000 0.022 0.000 1.289 62 I HN 0.876 nan 8.210 nan 0.000 0.438 63 A N 6.508 129.341 122.820 0.021 0.000 2.366 63 A HA 0.543 4.860 4.320 -0.005 0.000 0.249 63 A C 0.730 178.327 177.584 0.021 0.000 1.084 63 A CA -0.417 51.632 52.037 0.020 0.000 0.794 63 A CB 0.583 19.591 19.000 0.014 0.000 1.034 63 A HN 0.891 nan 8.150 nan 0.000 0.491 64 M N 0.010 119.623 119.600 0.022 0.000 2.337 64 M HA 0.215 4.692 4.480 -0.005 0.000 0.256 64 M C -0.169 176.141 176.300 0.018 0.000 1.075 64 M CA 0.469 55.782 55.300 0.023 0.000 1.024 64 M CB -0.586 32.030 32.600 0.027 0.000 1.429 64 M HN 0.820 nan 8.290 nan 0.000 0.497 65 D N -0.833 119.576 120.400 0.014 0.000 2.895 65 D HA 0.525 5.162 4.640 -0.005 0.000 0.320 65 D C -0.441 175.863 176.300 0.008 0.000 1.249 65 D CA -0.163 53.843 54.000 0.011 0.000 0.997 65 D CB 1.077 41.883 40.800 0.010 0.000 1.430 65 D HN 0.097 nan 8.370 nan 0.000 0.558 66 G N -1.439 107.364 108.800 0.005 0.000 2.634 66 G HA2 0.408 4.365 3.960 -0.005 0.000 0.255 66 G HA3 0.408 4.365 3.960 -0.005 0.000 0.255 66 G C 0.597 175.499 174.900 0.003 0.000 1.205 66 G CA 0.557 45.659 45.100 0.003 0.000 0.884 66 G HN 0.424 nan 8.290 nan 0.000 0.549 67 T N -2.474 112.081 114.554 0.001 0.000 3.043 67 T HA 0.175 4.522 4.350 -0.005 0.000 0.272 67 T C 0.653 175.352 174.700 -0.002 0.000 0.990 67 T CA 0.095 62.195 62.100 0.000 0.000 0.897 67 T CB -0.012 68.857 68.868 0.001 0.000 1.111 67 T HN 0.669 nan 8.240 nan 0.000 0.529 68 E N 1.985 122.184 120.200 -0.002 0.000 2.568 68 E HA 0.197 4.544 4.350 -0.005 0.000 0.262 68 E C 1.246 177.844 176.600 -0.003 0.000 0.961 68 E CA 1.041 57.439 56.400 -0.003 0.000 0.945 68 E CB -0.254 29.444 29.700 -0.002 0.000 0.924 68 E HN 0.621 nan 8.360 nan 0.000 0.467 69 G N 2.720 111.518 108.800 -0.004 0.000 2.225 69 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.254 69 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.254 69 G C 0.375 175.271 174.900 -0.007 0.000 0.988 69 G CA 0.211 45.307 45.100 -0.005 0.000 0.625 69 G HN 0.511 nan 8.290 nan 0.000 0.527 70 L N 1.115 122.333 121.223 -0.007 0.000 2.499 70 L HA 0.383 4.721 4.340 -0.005 0.000 0.273 70 L C 0.683 177.547 176.870 -0.011 0.000 1.195 70 L CA -0.061 54.773 54.840 -0.009 0.000 0.882 70 L CB 1.011 43.065 42.059 -0.008 0.000 1.133 70 L HN 0.027 nan 8.230 nan 0.000 0.483 71 V N 4.676 124.582 119.914 -0.014 0.000 2.581 71 V HA 0.359 4.476 4.120 -0.005 0.000 0.303 71 V C 0.329 176.411 176.094 -0.020 0.000 1.041 71 V CA -0.869 61.422 62.300 -0.015 0.000 0.907 71 V CB 1.875 33.689 31.823 -0.015 0.000 0.994 71 V HN 0.676 nan 8.190 nan 0.000 0.442 72 R N 2.207 122.695 120.500 -0.021 0.000 2.570 72 R HA 0.410 4.747 4.340 -0.005 0.000 0.277 72 R C 1.139 177.421 176.300 -0.030 0.000 1.039 72 R CA 1.126 57.210 56.100 -0.026 0.000 1.065 72 R CB 0.297 30.581 30.300 -0.026 0.000 0.964 72 R HN 1.193 nan 8.270 nan 0.000 0.428 73 G N 1.753 110.531 108.800 -0.037 0.000 2.140 73 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.211 73 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.211 73 G C -0.105 174.771 174.900 -0.040 0.000 1.013 73 G CA -0.142 44.935 45.100 -0.039 0.000 0.705 73 G HN 0.607 nan 8.290 nan 0.000 0.508 74 E N 0.159 120.333 120.200 -0.042 0.000 2.277 74 E HA 0.455 4.802 4.350 -0.005 0.000 0.274 74 E C 0.620 177.188 176.600 -0.053 0.000 1.022 74 E CA -0.826 55.551 56.400 -0.039 0.000 0.853 74 E CB 0.583 30.265 29.700 -0.030 0.000 1.086 74 E HN 0.213 nan 8.360 nan 0.000 0.397 75 K N 1.834 122.208 120.400 -0.043 0.000 2.489 75 K HA 0.096 4.414 4.320 -0.005 0.000 0.278 75 K C -1.254 175.317 176.600 -0.049 0.000 1.000 75 K CA 0.058 56.316 56.287 -0.048 0.000 1.012 75 K CB 0.474 32.957 32.500 -0.028 0.000 0.903 75 K HN 0.201 nan 8.250 nan 0.000 0.485 76 V N 5.892 125.766 119.914 -0.068 0.000 2.569 76 V HA 0.214 4.331 4.120 -0.005 0.000 0.301 76 V C -0.858 175.238 176.094 0.003 0.000 1.044 76 V CA -1.030 61.245 62.300 -0.043 0.000 0.874 76 V CB 1.433 33.206 31.823 -0.084 0.000 1.002 76 V HN 0.628 nan 8.190 nan 0.000 0.424 77 L N 3.740 124.986 121.223 0.037 0.000 2.312 77 L HA 0.674 5.011 4.340 -0.005 0.000 0.281 77 L C -0.200 176.730 176.870 0.100 0.000 1.070 77 L CA 0.277 55.156 54.840 0.065 0.000 0.805 77 L CB 1.449 43.531 42.059 0.039 0.000 1.174 77 L HN 0.766 nan 8.230 nan 0.000 0.434 78 D N 1.493 121.968 120.400 0.124 0.000 2.249 78 D HA 0.170 4.807 4.640 -0.005 0.000 0.246 78 D C 1.064 177.392 176.300 0.046 0.000 1.114 78 D CA 0.338 54.394 54.000 0.093 0.000 0.854 78 D CB 1.477 42.316 40.800 0.066 0.000 1.132 78 D HN 0.726 nan 8.370 nan 0.000 0.461 79 T N 1.123 115.699 114.554 0.036 0.000 3.085 79 T HA 0.133 4.481 4.350 -0.005 0.000 0.263 79 T C 1.590 176.296 174.700 0.011 0.000 1.127 79 T CA 0.539 62.652 62.100 0.022 0.000 1.103 79 T CB -0.453 68.428 68.868 0.022 0.000 0.921 79 T HN 0.792 nan 8.240 nan 0.000 0.510 80 G N 0.101 108.904 108.800 0.004 0.000 2.160 80 G HA2 0.152 4.109 3.960 -0.005 0.000 0.251 80 G HA3 0.152 4.109 3.960 -0.005 0.000 0.251 80 G C 0.366 175.264 174.900 -0.004 0.000 1.008 80 G CA -0.096 44.999 45.100 -0.009 0.000 0.724 80 G HN 1.359 nan 8.290 nan 0.000 0.514 81 G N -1.603 107.201 108.800 0.005 0.000 2.600 81 G HA2 0.779 4.736 3.960 -0.005 0.000 0.293 81 G HA3 0.779 4.736 3.960 -0.005 0.000 0.293 81 G C -3.232 171.686 174.900 0.030 0.000 1.408 81 G CA -0.267 44.841 45.100 0.014 0.000 0.782 81 G HN 0.190 nan 8.290 nan 0.000 0.482 82 P HA 0.369 nan 4.420 nan 0.000 0.275 82 P C 0.145 177.492 177.300 0.077 0.000 1.266 82 P CA -0.567 62.591 63.100 0.097 0.000 0.793 82 P CB 0.618 32.417 31.700 0.165 0.000 1.074 83 I N 0.154 120.780 120.570 0.093 0.000 2.752 83 I HA 0.028 4.195 4.170 -0.005 0.000 0.289 83 I C 0.888 177.016 176.117 0.018 0.000 1.197 83 I CA 0.877 62.205 61.300 0.047 0.000 1.432 83 I CB -0.185 37.839 38.000 0.040 0.000 1.359 83 I HN 0.329 nan 8.210 nan 0.000 0.571 84 S N 6.293 121.993 115.700 0.000 0.000 2.542 84 S HA 0.801 5.268 4.470 -0.005 0.000 0.293 84 S C -0.599 173.981 174.600 -0.034 0.000 1.089 84 S CA -0.798 57.390 58.200 -0.020 0.000 0.961 84 S CB 2.019 65.206 63.200 -0.021 0.000 1.062 84 S HN 0.505 nan 8.310 nan 0.000 0.483 85 V N -1.094 118.789 119.914 -0.053 0.000 2.815 85 V HA 0.800 4.918 4.120 -0.005 0.000 0.314 85 V C -2.814 173.225 176.094 -0.091 0.000 1.064 85 V CA -2.940 59.325 62.300 -0.058 0.000 0.952 85 V CB 1.151 32.943 31.823 -0.051 0.000 1.020 85 V HN 0.819 nan 8.190 nan 0.000 0.439 86 P HA 0.253 nan 4.420 nan 0.000 0.268 86 P C -0.377 176.827 177.300 -0.161 0.000 1.205 86 P CA 0.267 63.298 63.100 -0.115 0.000 0.771 86 P CB 1.145 32.803 31.700 -0.071 0.000 0.858 87 V N -1.385 118.356 119.914 -0.289 0.000 3.158 87 V HA 0.967 5.084 4.120 -0.005 0.000 0.311 87 V C 0.263 176.092 176.094 -0.443 0.000 1.181 87 V CA -0.223 61.811 62.300 -0.442 0.000 1.054 87 V CB 0.983 32.278 31.823 -0.880 0.000 1.085 87 V HN 1.005 nan 8.190 nan 0.000 0.446 88 G N 1.163 109.697 108.800 -0.445 0.000 2.698 88 G HA2 -0.144 3.814 3.960 -0.005 0.000 0.225 88 G HA3 -0.144 3.814 3.960 -0.005 0.000 0.225 88 G C 0.246 175.140 174.900 -0.009 0.000 1.345 88 G CA 0.169 45.135 45.100 -0.224 0.000 0.871 88 G HN 0.996 nan 8.290 nan 0.000 0.540 89 R N 0.328 120.860 120.500 0.054 0.000 2.159 89 R HA -0.065 4.272 4.340 -0.005 0.000 0.237 89 R C 1.898 178.207 176.300 0.014 0.000 1.131 89 R CA 1.568 57.700 56.100 0.055 0.000 0.982 89 R CB -0.207 30.117 30.300 0.041 0.000 0.868 89 R HN 0.617 nan 8.270 nan 0.000 0.453 90 E N 0.355 120.561 120.200 0.011 0.000 2.472 90 E HA -0.089 4.258 4.350 -0.005 0.000 0.200 90 E C 1.606 178.210 176.600 0.007 0.000 1.046 90 E CA 1.362 57.763 56.400 0.001 0.000 0.871 90 E CB 0.003 29.696 29.700 -0.012 0.000 0.806 90 E HN 0.473 nan 8.360 nan 0.000 0.533 91 T N -2.348 112.221 114.554 0.025 0.000 3.060 91 T HA 0.162 4.509 4.350 -0.005 0.000 0.249 91 T C 0.962 175.676 174.700 0.024 0.000 1.079 91 T CA -0.231 61.889 62.100 0.034 0.000 1.013 91 T CB -0.036 68.870 68.868 0.064 0.000 0.975 91 T HN -0.095 nan 8.240 nan 0.000 0.518 92 L N 1.984 123.199 121.223 -0.013 0.000 2.360 92 L HA 0.533 4.870 4.340 -0.005 0.000 0.276 92 L C 1.542 178.418 176.870 0.010 0.000 1.121 92 L CA 0.724 55.536 54.840 -0.048 0.000 0.845 92 L CB 0.483 42.448 42.059 -0.156 0.000 1.143 92 L HN 0.483 nan 8.230 nan 0.000 0.452 93 G N 1.678 110.506 108.800 0.046 0.000 2.159 93 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.256 93 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.256 93 G C 0.241 175.210 174.900 0.115 0.000 0.977 93 G CA -0.420 44.738 45.100 0.097 0.000 0.652 93 G HN 0.422 nan 8.290 nan 0.000 0.531 94 R N -0.125 120.419 120.500 0.074 0.000 2.540 94 R HA 0.724 5.061 4.340 -0.005 0.000 0.287 94 R C 0.462 176.788 176.300 0.044 0.000 0.980 94 R CA -1.120 55.011 56.100 0.051 0.000 0.966 94 R CB 0.803 31.122 30.300 0.031 0.000 1.106 94 R HN 0.313 nan 8.270 nan 0.000 0.480 95 I N 3.295 123.862 120.570 -0.005 0.000 2.359 95 I HA 0.427 4.594 4.170 -0.005 0.000 0.294 95 I C 0.098 176.235 176.117 0.034 0.000 0.987 95 I CA -0.541 60.772 61.300 0.022 0.000 1.225 95 I CB 1.035 38.971 38.000 -0.107 0.000 1.366 95 I HN 0.288 nan 8.210 nan 0.000 0.466 96 I N 5.747 126.361 120.570 0.074 0.000 2.785 96 I HA 0.368 4.535 4.170 -0.005 0.000 0.302 96 I C -0.481 175.676 176.117 0.068 0.000 1.069 96 I CA -0.646 60.681 61.300 0.046 0.000 1.045 96 I CB 2.141 40.157 38.000 0.027 0.000 1.236 96 I HN 0.633 nan 8.210 nan 0.000 0.429 97 N N 3.486 122.213 118.700 0.045 0.000 2.525 97 N HA 0.231 4.969 4.740 -0.005 0.000 0.288 97 N C 0.635 176.161 175.510 0.027 0.000 1.242 97 N CA -0.829 52.251 53.050 0.050 0.000 0.905 97 N CB 0.924 39.438 38.487 0.045 0.000 1.258 97 N HN 0.372 nan 8.380 nan 0.000 0.551 98 V N 0.126 120.057 119.914 0.028 0.000 2.311 98 V HA -0.239 3.879 4.120 -0.005 0.000 0.256 98 V C 1.574 177.672 176.094 0.006 0.000 1.077 98 V CA 2.355 64.664 62.300 0.015 0.000 1.067 98 V CB -0.693 31.143 31.823 0.023 0.000 0.659 98 V HN 0.716 nan 8.190 nan 0.000 0.451 99 I N -1.929 118.648 120.570 0.011 0.000 3.862 99 I HA 0.494 4.661 4.170 -0.005 0.000 0.328 99 I C 1.101 177.219 176.117 0.002 0.000 1.474 99 I CA 0.413 61.718 61.300 0.008 0.000 1.215 99 I CB -0.716 37.292 38.000 0.014 0.000 1.183 99 I HN 0.353 nan 8.210 nan 0.000 0.413 100 G N 1.455 110.254 108.800 -0.002 0.000 2.249 100 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.273 100 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.273 100 G C -0.235 174.662 174.900 -0.006 0.000 1.036 100 G CA 0.224 45.319 45.100 -0.009 0.000 0.824 100 G HN 0.738 nan 8.290 nan 0.000 0.504 101 E N 0.822 121.023 120.200 0.001 0.000 2.191 101 E HA 0.405 4.753 4.350 -0.005 0.000 0.274 101 E C -2.403 174.198 176.600 0.003 0.000 0.948 101 E CA -2.301 54.100 56.400 0.001 0.000 0.802 101 E CB 2.004 31.706 29.700 0.003 0.000 1.137 101 E HN 0.143 nan 8.360 nan 0.000 0.397 102 P HA 0.004 nan 4.420 nan 0.000 0.267 102 P C 0.174 177.469 177.300 -0.009 0.000 1.205 102 P CA 0.454 63.552 63.100 -0.004 0.000 0.765 102 P CB 0.297 31.994 31.700 -0.005 0.000 0.828 103 I N -0.032 120.527 120.570 -0.018 0.000 4.050 103 I HA 0.229 4.396 4.170 -0.005 0.000 0.327 103 I C 0.426 176.500 176.117 -0.072 0.000 1.473 103 I CA -0.183 61.097 61.300 -0.033 0.000 1.124 103 I CB 0.073 38.061 38.000 -0.021 0.000 1.129 103 I HN 0.037 nan 8.210 nan 0.000 0.428 104 D N 0.895 121.248 120.400 -0.078 0.000 2.368 104 D HA -0.008 4.629 4.640 -0.005 0.000 0.218 104 D C 0.175 176.454 176.300 -0.035 0.000 1.112 104 D CA -0.147 53.788 54.000 -0.110 0.000 0.834 104 D CB -0.278 40.427 40.800 -0.159 0.000 0.953 104 D HN 0.510 nan 8.370 nan 0.000 0.505 105 E N 0.339 120.527 120.200 -0.021 0.000 2.228 105 E HA -0.245 4.102 4.350 -0.005 0.000 0.213 105 E C -0.362 176.244 176.600 0.010 0.000 1.282 105 E CA 0.279 56.677 56.400 -0.003 0.000 0.707 105 E CB -1.213 28.487 29.700 -0.000 0.000 1.150 105 E HN 0.477 nan 8.360 nan 0.000 0.362 106 R N 0.126 120.633 120.500 0.011 0.000 2.734 106 R HA 0.347 4.684 4.340 -0.005 0.000 0.395 106 R C 0.528 176.836 176.300 0.014 0.000 1.096 106 R CA 0.082 56.194 56.100 0.020 0.000 1.071 106 R CB 1.289 31.610 30.300 0.034 0.000 1.348 106 R HN 0.358 nan 8.270 nan 0.000 0.600 107 G N 2.301 111.106 108.800 0.008 0.000 2.760 107 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.246 107 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.246 107 G C -2.719 172.183 174.900 0.002 0.000 1.359 107 G CA -1.107 43.996 45.100 0.005 0.000 0.861 107 G HN 0.147 nan 8.290 nan 0.000 0.541 108 P HA 0.553 nan 4.420 nan 0.000 0.278 108 P C -0.044 177.253 177.300 -0.004 0.000 1.238 108 P CA -0.514 62.584 63.100 -0.003 0.000 0.794 108 P CB 0.714 32.410 31.700 -0.005 0.000 0.955 109 I N 2.249 122.815 120.570 -0.007 0.000 2.587 109 I HA 0.040 4.207 4.170 -0.005 0.000 0.284 109 I C 1.337 177.445 176.117 -0.016 0.000 1.134 109 I CA 0.661 61.955 61.300 -0.009 0.000 1.410 109 I CB -0.308 37.684 38.000 -0.012 0.000 1.392 109 I HN 0.059 nan 8.210 nan 0.000 0.545 110 K N 5.085 125.477 120.400 -0.014 0.000 2.363 110 K HA 0.217 4.534 4.320 -0.005 0.000 0.240 110 K C 0.112 176.696 176.600 -0.026 0.000 1.169 110 K CA -0.176 56.101 56.287 -0.017 0.000 1.131 110 K CB 0.568 33.063 32.500 -0.009 0.000 1.771 110 K HN 0.668 nan 8.250 nan 0.000 0.380 111 S N 0.836 116.509 115.700 -0.044 0.000 2.614 111 S HA 0.119 4.586 4.470 -0.005 0.000 0.265 111 S C 1.152 175.713 174.600 -0.065 0.000 1.303 111 S CA -0.255 57.903 58.200 -0.069 0.000 1.000 111 S CB 1.092 64.226 63.200 -0.110 0.000 0.935 111 S HN 0.503 nan 8.310 nan 0.000 0.551 112 K N 1.063 121.418 120.400 -0.075 0.000 2.284 112 K HA 0.281 4.598 4.320 -0.005 0.000 0.198 112 K C 0.180 176.738 176.600 -0.070 0.000 1.048 112 K CA 0.465 56.721 56.287 -0.052 0.000 0.987 112 K CB 0.060 32.547 32.500 -0.022 0.000 0.800 112 K HN 0.564 nan 8.250 nan 0.000 0.486 113 L N -0.405 120.738 121.223 -0.133 0.000 2.211 113 L HA 0.524 4.861 4.340 -0.005 0.000 0.259 113 L C -0.406 176.364 176.870 -0.166 0.000 1.031 113 L CA -1.217 53.536 54.840 -0.146 0.000 0.877 113 L CB 1.799 43.747 42.059 -0.185 0.000 1.457 113 L HN -0.168 nan 8.230 nan 0.000 0.466 114 R N 0.368 120.783 120.500 -0.142 0.000 2.668 114 R HA 0.507 4.844 4.340 -0.005 0.000 0.272 114 R C -1.631 174.603 176.300 -0.110 0.000 1.019 114 R CA -0.955 55.066 56.100 -0.130 0.000 0.894 114 R CB 2.641 32.894 30.300 -0.080 0.000 1.228 114 R HN 0.408 nan 8.270 nan 0.000 0.460 115 K N 2.541 122.878 120.400 -0.106 0.000 2.482 115 K HA 0.374 4.691 4.320 -0.005 0.000 0.251 115 K C -2.714 173.863 176.600 -0.038 0.000 0.936 115 K CA -2.077 54.170 56.287 -0.067 0.000 0.791 115 K CB 2.579 35.032 32.500 -0.078 0.000 1.213 115 K HN 0.342 nan 8.250 nan 0.000 0.428 116 P HA 0.016 nan 4.420 nan 0.000 0.264 116 P C 1.002 178.297 177.300 -0.009 0.000 1.193 116 P CA 0.056 63.164 63.100 0.014 0.000 0.763 116 P CB 0.243 31.970 31.700 0.046 0.000 0.810 117 I N 0.177 120.717 120.570 -0.049 0.000 2.756 117 I HA -0.060 4.107 4.170 -0.005 0.000 0.262 117 I C 0.624 176.588 176.117 -0.255 0.000 1.225 117 I CA 0.834 62.039 61.300 -0.159 0.000 1.472 117 I CB -0.739 37.134 38.000 -0.212 0.000 1.094 117 I HN 0.259 nan 8.210 nan 0.000 0.454 118 H N 2.368 121.444 119.070 0.009 0.000 2.517 118 H HA 0.788 5.341 4.556 -0.005 0.000 0.317 118 H C -0.288 175.045 175.328 0.009 0.000 1.080 118 H CA -0.115 55.940 56.048 0.011 0.000 1.301 118 H CB 1.483 31.253 29.762 0.013 0.000 1.425 118 H HN 0.421 nan 8.280 nan 0.000 0.471 119 A N 3.071 125.953 122.820 0.103 0.000 2.583 119 A HA 0.328 4.645 4.320 -0.005 0.000 0.289 119 A C -1.105 176.512 177.584 0.054 0.000 1.151 119 A CA -0.939 51.136 52.037 0.064 0.000 0.695 119 A CB 1.496 20.519 19.000 0.039 0.000 1.290 119 A HN 0.547 nan 8.150 nan 0.000 0.419 120 D N 2.423 122.848 120.400 0.041 0.000 2.249 120 D HA 0.459 5.096 4.640 -0.005 0.000 0.246 120 D C -2.188 174.131 176.300 0.031 0.000 1.114 120 D CA -0.631 53.391 54.000 0.036 0.000 0.854 120 D CB 1.072 41.890 40.800 0.031 0.000 1.132 120 D HN 0.289 nan 8.370 nan 0.000 0.461 121 P HA 0.133 nan 4.420 nan 0.000 0.266 121 P C -2.541 174.778 177.300 0.033 0.000 1.195 121 P CA -1.031 62.087 63.100 0.031 0.000 0.768 121 P CB -0.424 31.299 31.700 0.039 0.000 0.838 122 P HA -0.018 nan 4.420 nan 0.000 0.258 122 P C 0.688 178.010 177.300 0.036 0.000 1.187 122 P CA 0.400 63.513 63.100 0.020 0.000 0.767 122 P CB 0.032 31.735 31.700 0.004 0.000 0.770 123 S N 3.540 119.266 115.700 0.043 0.000 2.564 123 S HA -0.123 4.344 4.470 -0.005 0.000 0.263 123 S C 1.020 175.684 174.600 0.107 0.000 1.378 123 S CA -0.215 58.032 58.200 0.078 0.000 0.996 123 S CB -0.095 63.144 63.200 0.065 0.000 0.881 123 S HN 0.384 nan 8.310 nan 0.000 0.555 124 F N 2.554 122.504 119.950 0.000 0.000 2.333 124 F HA 0.038 4.562 4.527 -0.005 0.000 0.300 124 F C 2.129 177.927 175.800 -0.003 0.000 1.083 124 F CA 1.376 59.375 58.000 -0.001 0.000 1.395 124 F CB -0.989 38.010 39.000 -0.001 0.000 1.056 124 F HN 0.695 nan 8.300 nan 0.000 0.529 125 A N 0.374 123.189 122.820 -0.008 0.000 1.835 125 A HA -0.208 4.109 4.320 -0.005 0.000 0.215 125 A C 1.840 179.346 177.584 -0.130 0.000 1.199 125 A CA 1.690 53.676 52.037 -0.084 0.000 0.615 125 A CB -0.972 18.023 19.000 -0.008 0.000 0.838 125 A HN 0.401 nan 8.150 nan 0.000 0.444 126 E N 0.847 121.003 120.200 -0.074 0.000 2.527 126 E HA -0.034 4.314 4.350 -0.005 0.000 0.204 126 E C 0.118 176.663 176.600 -0.093 0.000 1.132 126 E CA 0.156 56.516 56.400 -0.068 0.000 0.905 126 E CB -0.117 29.563 29.700 -0.034 0.000 0.875 126 E HN 0.444 nan 8.360 nan 0.000 0.548 127 Q N 0.185 119.889 119.800 -0.160 0.000 2.340 127 Q HA 0.159 4.496 4.340 -0.005 0.000 0.249 127 Q C -0.046 175.865 176.000 -0.148 0.000 0.957 127 Q CA -0.102 55.598 55.803 -0.172 0.000 0.882 127 Q CB 1.507 30.063 28.738 -0.303 0.000 1.235 127 Q HN 0.001 nan 8.270 nan 0.000 0.439 128 S N 0.600 116.238 115.700 -0.104 0.000 2.488 128 S HA 0.079 4.546 4.470 -0.005 0.000 0.278 128 S C 0.974 175.519 174.600 -0.092 0.000 1.259 128 S CA -0.167 57.983 58.200 -0.082 0.000 1.061 128 S CB 0.272 63.438 63.200 -0.056 0.000 0.910 128 S HN 0.615 nan 8.310 nan 0.000 0.491 129 T N 1.769 116.271 114.554 -0.088 0.000 2.985 129 T HA 0.094 4.441 4.350 -0.005 0.000 0.266 129 T C 0.558 175.229 174.700 -0.047 0.000 1.076 129 T CA 0.142 62.196 62.100 -0.078 0.000 1.135 129 T CB 0.029 68.853 68.868 -0.074 0.000 0.890 129 T HN 0.415 nan 8.240 nan 0.000 0.480 130 S N 1.086 116.761 115.700 -0.041 0.000 2.482 130 S HA 0.752 5.220 4.470 -0.005 0.000 0.303 130 S C 0.021 174.605 174.600 -0.027 0.000 1.091 130 S CA -1.057 57.125 58.200 -0.030 0.000 1.057 130 S CB 1.593 64.776 63.200 -0.027 0.000 1.031 130 S HN 0.640 nan 8.310 nan 0.000 0.485 131 A N 2.590 125.397 122.820 -0.021 0.000 2.386 131 A HA 0.567 4.884 4.320 -0.005 0.000 0.248 131 A C 0.182 177.755 177.584 -0.017 0.000 1.082 131 A CA -0.354 51.672 52.037 -0.018 0.000 0.789 131 A CB 0.067 19.059 19.000 -0.013 0.000 1.025 131 A HN 0.871 nan 8.150 nan 0.000 0.490 132 E N 1.250 121.441 120.200 -0.014 0.000 2.352 132 E HA 0.458 4.805 4.350 -0.005 0.000 0.280 132 E C -1.412 175.186 176.600 -0.002 0.000 0.930 132 E CA -0.979 55.414 56.400 -0.012 0.000 0.765 132 E CB 0.890 30.583 29.700 -0.012 0.000 1.219 132 E HN 0.319 nan 8.360 nan 0.000 0.434 133 I N 2.388 122.956 120.570 -0.003 0.000 2.496 133 I HA 0.142 4.309 4.170 -0.005 0.000 0.285 133 I C 0.089 176.229 176.117 0.038 0.000 1.080 133 I CA -0.521 60.787 61.300 0.014 0.000 1.404 133 I CB 0.451 38.434 38.000 -0.028 0.000 1.403 133 I HN 0.623 nan 8.210 nan 0.000 0.539 134 L N 6.576 127.838 121.223 0.065 0.000 2.265 134 L HA 0.286 4.623 4.340 -0.005 0.000 0.288 134 L C 0.475 177.408 176.870 0.106 0.000 1.058 134 L CA -0.069 54.818 54.840 0.079 0.000 0.809 134 L CB 0.632 42.707 42.059 0.026 0.000 1.179 134 L HN 0.573 nan 8.230 nan 0.000 0.429 135 E N 1.807 122.123 120.200 0.194 0.000 2.344 135 E HA 0.060 4.407 4.350 -0.005 0.000 0.270 135 E C 0.435 177.070 176.600 0.058 0.000 1.021 135 E CA 0.556 57.008 56.400 0.088 0.000 0.887 135 E CB 0.850 30.563 29.700 0.022 0.000 0.997 135 E HN 0.792 nan 8.360 nan 0.000 0.429 136 T N 0.511 115.020 114.554 -0.075 0.000 2.969 136 T HA 0.276 4.623 4.350 -0.005 0.000 0.250 136 T C 1.329 175.933 174.700 -0.160 0.000 1.021 136 T CA 0.602 62.608 62.100 -0.156 0.000 1.003 136 T CB 0.439 69.099 68.868 -0.346 0.000 1.040 136 T HN 0.700 nan 8.240 nan 0.000 0.492 137 G N 1.637 110.365 108.800 -0.120 0.000 2.199 137 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.254 137 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.254 137 G C 0.012 174.856 174.900 -0.094 0.000 0.982 137 G CA 0.093 45.130 45.100 -0.106 0.000 0.632 137 G HN 0.673 nan 8.290 nan 0.000 0.529 138 I N 1.267 121.767 120.570 -0.116 0.000 2.371 138 I HA 0.253 4.420 4.170 -0.005 0.000 0.290 138 I C 1.645 177.751 176.117 -0.020 0.000 1.028 138 I CA -0.540 60.734 61.300 -0.043 0.000 1.345 138 I CB 1.286 39.253 38.000 -0.056 0.000 1.407 138 I HN 0.009 nan 8.210 nan 0.000 0.501 139 K N 3.960 124.357 120.400 -0.005 0.000 1.991 139 K HA -0.166 4.152 4.320 -0.005 0.000 0.212 139 K C 1.825 178.394 176.600 -0.052 0.000 1.049 139 K CA 1.685 57.962 56.287 -0.015 0.000 0.932 139 K CB -0.205 32.283 32.500 -0.020 0.000 0.717 139 K HN 0.596 nan 8.250 nan 0.000 0.441 140 V N 0.957 120.855 119.914 -0.027 0.000 2.222 140 V HA -0.314 3.803 4.120 -0.005 0.000 0.252 140 V C 2.342 178.429 176.094 -0.012 0.000 1.060 140 V CA 2.079 64.359 62.300 -0.033 0.000 1.027 140 V CB -1.174 30.677 31.823 0.047 0.000 0.644 140 V HN 0.074 nan 8.190 nan 0.000 0.448 141 V N 0.936 120.874 119.914 0.040 0.000 2.217 141 V HA -0.344 3.773 4.120 -0.005 0.000 0.248 141 V C 2.435 178.539 176.094 0.017 0.000 1.050 141 V CA 2.692 65.010 62.300 0.031 0.000 1.007 141 V CB -1.052 30.716 31.823 -0.092 0.000 0.639 141 V HN 0.531 nan 8.190 nan 0.000 0.452 142 D N -0.264 120.128 120.400 -0.012 0.000 2.158 142 D HA -0.169 4.468 4.640 -0.005 0.000 0.197 142 D C 1.844 178.241 176.300 0.162 0.000 0.995 142 D CA 1.476 55.506 54.000 0.050 0.000 0.846 142 D CB -0.364 40.454 40.800 0.030 0.000 0.941 142 D HN 0.414 nan 8.370 nan 0.000 0.456 143 L N -0.756 120.484 121.223 0.028 0.000 2.095 143 L HA 0.035 4.372 4.340 -0.005 0.000 0.204 143 L C 1.686 178.465 176.870 -0.152 0.000 1.080 143 L CA 1.398 56.165 54.840 -0.122 0.000 0.759 143 L CB 0.017 41.850 42.059 -0.376 0.000 0.914 143 L HN 0.007 nan 8.230 nan 0.000 0.439 144 L N -1.041 120.131 121.223 -0.084 0.000 2.519 144 L HA 0.382 4.719 4.340 -0.005 0.000 0.194 144 L C 1.234 178.126 176.870 0.037 0.000 1.072 144 L CA 0.521 55.324 54.840 -0.061 0.000 0.845 144 L CB -0.228 41.779 42.059 -0.087 0.000 1.138 144 L HN 0.102 nan 8.230 nan 0.000 0.487 145 A N 0.933 123.803 122.820 0.083 0.000 3.219 145 A HA 0.434 4.751 4.320 -0.005 0.000 0.314 145 A C -2.479 175.248 177.584 0.239 0.000 1.081 145 A CA -1.252 50.875 52.037 0.150 0.000 0.995 145 A CB -0.661 18.436 19.000 0.162 0.000 1.067 145 A HN -0.057 nan 8.150 nan 0.000 0.533 146 P HA 0.028 nan 4.420 nan 0.000 0.268 146 P C -0.895 176.603 177.300 0.330 0.000 1.205 146 P CA 0.441 63.668 63.100 0.211 0.000 0.771 146 P CB 0.529 32.313 31.700 0.141 0.000 0.858 147 Y N 0.800 121.117 120.300 0.029 0.000 2.299 147 Y HA 0.358 4.905 4.550 -0.005 0.000 0.326 147 Y C 1.213 177.107 175.900 -0.011 0.000 1.164 147 Y CA -1.391 56.715 58.100 0.010 0.000 1.234 147 Y CB 0.230 38.692 38.460 0.004 0.000 1.219 147 Y HN 0.418 nan 8.280 nan 0.000 0.497 148 A N 4.583 127.446 122.820 0.072 0.000 2.462 148 A HA 0.244 4.562 4.320 -0.005 0.000 0.243 148 A C 0.529 178.118 177.584 0.009 0.000 1.076 148 A CA -0.545 51.501 52.037 0.015 0.000 0.773 148 A CB -0.002 18.978 19.000 -0.034 0.000 1.010 148 A HN 0.792 nan 8.150 nan 0.000 0.493 149 R N 1.981 122.477 120.500 -0.007 0.000 2.216 149 R HA 0.408 4.745 4.340 -0.005 0.000 0.332 149 R C 0.953 177.222 176.300 -0.051 0.000 1.056 149 R CA 0.990 57.068 56.100 -0.038 0.000 0.901 149 R CB -0.094 30.182 30.300 -0.041 0.000 1.039 149 R HN 1.676 nan 8.270 nan 0.000 0.456 150 G N 2.805 111.565 108.800 -0.068 0.000 2.143 150 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.248 150 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.248 150 G C 0.229 175.089 174.900 -0.067 0.000 0.991 150 G CA 0.051 45.111 45.100 -0.067 0.000 0.689 150 G HN 0.897 nan 8.290 nan 0.000 0.522 151 G N -0.957 107.797 108.800 -0.076 0.000 2.537 151 G HA2 0.679 4.636 3.960 -0.005 0.000 0.297 151 G HA3 0.679 4.636 3.960 -0.005 0.000 0.297 151 G C -0.463 174.357 174.900 -0.134 0.000 1.310 151 G CA -0.700 44.347 45.100 -0.088 0.000 1.027 151 G HN 0.367 nan 8.290 nan 0.000 0.505 152 K N -0.556 119.757 120.400 -0.146 0.000 2.463 152 K HA 0.514 4.831 4.320 -0.005 0.000 0.255 152 K C -1.222 175.235 176.600 -0.238 0.000 0.942 152 K CA -0.267 55.910 56.287 -0.183 0.000 0.814 152 K CB 2.086 34.512 32.500 -0.124 0.000 1.122 152 K HN 0.205 nan 8.250 nan 0.000 0.425 153 I N 1.847 122.224 120.570 -0.320 0.000 2.355 153 I HA 0.325 4.492 4.170 -0.005 0.000 0.288 153 I C 0.587 176.563 176.117 -0.235 0.000 0.999 153 I CA -0.460 60.615 61.300 -0.374 0.000 1.163 153 I CB 1.874 39.413 38.000 -0.768 0.000 1.316 153 I HN 0.644 nan 8.210 nan 0.000 0.454 154 G N 6.413 115.112 108.800 -0.169 0.000 2.360 154 G HA2 0.440 4.397 3.960 -0.005 0.000 0.279 154 G HA3 0.440 4.397 3.960 -0.005 0.000 0.279 154 G C -0.733 174.149 174.900 -0.031 0.000 1.189 154 G CA -0.276 44.733 45.100 -0.151 0.000 0.941 154 G HN 0.468 nan 8.290 nan 0.000 0.445 155 L N 3.308 124.442 121.223 -0.149 0.000 2.264 155 L HA 0.694 5.031 4.340 -0.005 0.000 0.289 155 L C -0.983 175.780 176.870 -0.179 0.000 1.044 155 L CA -0.594 54.220 54.840 -0.043 0.000 0.807 155 L CB 0.520 42.580 42.059 0.001 0.000 1.192 155 L HN 0.389 nan 8.230 nan 0.000 0.425 156 F N 3.274 123.207 119.950 -0.027 0.000 2.522 156 F HA 0.836 5.361 4.527 -0.004 0.000 0.324 156 F C 0.738 176.536 175.800 -0.004 0.000 1.077 156 F CA -0.142 57.856 58.000 -0.003 0.000 0.944 156 F CB 2.219 41.218 39.000 -0.002 0.000 1.175 156 F HN 0.648 nan 8.300 nan 0.000 0.468 157 G N 0.896 109.807 108.800 0.185 0.000 2.697 157 G HA2 0.354 4.311 3.960 -0.005 0.000 0.684 157 G HA3 0.354 4.311 3.960 -0.005 0.000 0.684 157 G C -0.298 174.663 174.900 0.101 0.000 1.274 157 G CA -0.631 44.542 45.100 0.122 0.000 0.806 157 G HN 1.072 nan 8.290 nan 0.000 0.644 158 G N 0.327 109.188 108.800 0.102 0.000 3.229 158 G HA2 0.856 4.813 3.960 -0.005 0.000 0.165 158 G HA3 0.856 4.813 3.960 -0.005 0.000 0.165 158 G C 0.980 175.937 174.900 0.095 0.000 1.753 158 G CA 0.984 46.147 45.100 0.106 0.000 1.054 158 G HN 2.077 nan 8.290 nan 0.000 0.544 159 A N -2.631 120.244 122.820 0.092 0.000 2.239 159 A HA 0.598 4.916 4.320 -0.005 0.000 0.303 159 A C 1.435 179.072 177.584 0.089 0.000 1.114 159 A CA 0.713 52.804 52.037 0.089 0.000 0.871 159 A CB 0.013 19.064 19.000 0.084 0.000 1.201 159 A HN 2.332 nan 8.150 nan 0.000 0.506 160 G N -2.523 106.335 108.800 0.095 0.000 2.155 160 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.257 160 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.257 160 G C 0.508 175.485 174.900 0.127 0.000 0.983 160 G CA 1.281 46.445 45.100 0.106 0.000 0.676 160 G HN 2.091 nan 8.290 nan 0.000 0.528 161 V N -3.797 116.193 119.914 0.127 0.000 3.252 161 V HA 0.681 4.798 4.120 -0.005 0.000 0.320 161 V C 1.693 177.894 176.094 0.178 0.000 1.459 161 V CA 0.725 63.105 62.300 0.134 0.000 1.095 161 V CB 0.017 31.885 31.823 0.075 0.000 0.997 161 V HN 2.052 nan 8.190 nan 0.000 0.469 162 G N 1.785 110.689 108.800 0.174 0.000 2.198 162 G HA2 -0.391 3.566 3.960 -0.005 0.000 0.260 162 G HA3 -0.391 3.566 3.960 -0.005 0.000 0.260 162 G C 0.902 175.910 174.900 0.181 0.000 1.025 162 G CA 1.075 46.275 45.100 0.165 0.000 0.769 162 G HN 0.658 nan 8.290 nan 0.000 0.507 163 K N -0.189 120.296 120.400 0.141 0.000 2.034 163 K HA -0.251 4.066 4.320 -0.005 0.000 0.214 163 K C 2.872 179.580 176.600 0.179 0.000 1.051 163 K CA 2.719 59.090 56.287 0.139 0.000 0.931 163 K CB -0.403 32.161 32.500 0.108 0.000 0.715 163 K HN 0.647 nan 8.250 nan 0.000 0.446 164 T N -1.574 113.045 114.554 0.108 0.000 2.857 164 T HA -0.066 4.281 4.350 -0.005 0.000 0.266 164 T C 2.011 176.718 174.700 0.013 0.000 1.048 164 T CA 1.082 63.203 62.100 0.036 0.000 1.139 164 T CB -0.471 68.384 68.868 -0.022 0.000 0.874 164 T HN 0.027 nan 8.240 nan 0.000 0.455 165 V N 0.968 120.899 119.914 0.029 0.000 2.287 165 V HA -0.082 4.035 4.120 -0.005 0.000 0.248 165 V C 2.135 178.319 176.094 0.151 0.000 1.053 165 V CA 2.045 64.351 62.300 0.010 0.000 1.027 165 V CB -0.790 31.014 31.823 -0.032 0.000 0.646 165 V HN 0.551 nan 8.190 nan 0.000 0.447 166 F N 0.076 120.117 119.950 0.152 0.000 2.126 166 F HA -0.229 4.295 4.527 -0.005 0.000 0.299 166 F C 2.100 177.935 175.800 0.059 0.000 1.096 166 F CA 1.957 60.087 58.000 0.216 0.000 1.255 166 F CB -0.131 39.028 39.000 0.265 0.000 0.997 166 F HN 0.085 nan 8.300 nan 0.000 0.479 167 I N 0.318 121.106 120.570 0.364 0.000 2.127 167 I HA -0.380 3.787 4.170 -0.005 0.000 0.241 167 I C 2.441 178.484 176.117 -0.124 0.000 1.075 167 I CA 1.798 63.168 61.300 0.117 0.000 1.334 167 I CB -0.672 37.282 38.000 -0.078 0.000 1.040 167 I HN 0.231 nan 8.210 nan 0.000 0.405 168 Q N 0.021 119.732 119.800 -0.149 0.000 2.152 168 Q HA -0.304 4.033 4.340 -0.005 0.000 0.206 168 Q C 2.088 177.968 176.000 -0.200 0.000 0.985 168 Q CA 1.943 57.644 55.803 -0.171 0.000 0.863 168 Q CB -0.149 28.497 28.738 -0.153 0.000 0.904 168 Q HN 0.353 nan 8.270 nan 0.000 0.422 169 E N 0.795 120.808 120.200 -0.312 0.000 2.058 169 E HA -0.182 4.166 4.350 -0.005 0.000 0.194 169 E C 1.685 178.025 176.600 -0.433 0.000 0.997 169 E CA 1.258 57.319 56.400 -0.564 0.000 0.801 169 E CB -0.247 28.693 29.700 -1.266 0.000 0.746 169 E HN 0.339 nan 8.360 nan 0.000 0.450 170 L N -0.129 120.904 121.223 -0.316 0.000 2.093 170 L HA -0.117 4.220 4.340 -0.005 0.000 0.208 170 L C 2.510 179.395 176.870 0.025 0.000 1.085 170 L CA 0.925 55.694 54.840 -0.117 0.000 0.755 170 L CB -0.394 41.733 42.059 0.114 0.000 0.904 170 L HN 0.191 nan 8.230 nan 0.000 0.435 171 I N 0.041 120.654 120.570 0.072 0.000 2.179 171 I HA -0.314 3.853 4.170 -0.005 0.000 0.242 171 I C 2.333 178.449 176.117 -0.001 0.000 1.088 171 I CA 1.662 63.017 61.300 0.092 0.000 1.357 171 I CB -0.421 37.602 38.000 0.038 0.000 1.051 171 I HN 0.333 nan 8.210 nan 0.000 0.409 172 N N 1.107 119.765 118.700 -0.069 0.000 2.058 172 N HA -0.210 4.527 4.740 -0.005 0.000 0.191 172 N C 1.673 177.127 175.510 -0.094 0.000 1.037 172 N CA 1.758 54.756 53.050 -0.087 0.000 0.848 172 N CB -0.074 38.337 38.487 -0.128 0.000 1.021 172 N HN 0.143 nan 8.380 nan 0.000 0.422 173 N N -0.039 118.580 118.700 -0.135 0.000 2.244 173 N HA -0.046 4.691 4.740 -0.005 0.000 0.183 173 N C 1.273 176.751 175.510 -0.053 0.000 1.016 173 N CA 0.506 53.481 53.050 -0.125 0.000 0.866 173 N CB -0.181 38.189 38.487 -0.194 0.000 0.980 173 N HN 0.311 nan 8.380 nan 0.000 0.430 174 I N 0.718 121.273 120.570 -0.026 0.000 2.439 174 I HA -0.061 4.106 4.170 -0.005 0.000 0.251 174 I C 2.053 178.162 176.117 -0.013 0.000 1.139 174 I CA 0.440 61.750 61.300 0.018 0.000 1.438 174 I CB -1.324 36.672 38.000 -0.007 0.000 1.085 174 I HN 0.009 nan 8.210 nan 0.000 0.427 175 A N 0.255 123.043 122.820 -0.053 0.000 1.872 175 A HA -0.129 4.188 4.320 -0.005 0.000 0.214 175 A C 2.345 179.874 177.584 -0.092 0.000 1.187 175 A CA 1.132 53.105 52.037 -0.108 0.000 0.614 175 A CB -0.235 18.713 19.000 -0.087 0.000 0.826 175 A HN 0.152 nan 8.150 nan 0.000 0.442 176 K N -0.200 120.158 120.400 -0.071 0.000 2.007 176 K HA 0.067 4.384 4.320 -0.005 0.000 0.206 176 K C 2.332 178.888 176.600 -0.074 0.000 1.047 176 K CA 1.373 57.618 56.287 -0.070 0.000 0.937 176 K CB -0.716 31.741 32.500 -0.070 0.000 0.718 176 K HN 0.398 nan 8.250 nan 0.000 0.438 177 A N 1.202 123.975 122.820 -0.079 0.000 1.854 177 A HA -0.123 4.194 4.320 -0.005 0.000 0.214 177 A C 2.108 179.593 177.584 -0.165 0.000 1.192 177 A CA 1.126 53.087 52.037 -0.126 0.000 0.611 177 A CB -0.603 18.306 19.000 -0.151 0.000 0.832 177 A HN 0.272 nan 8.150 nan 0.000 0.442 178 H N -1.334 117.684 119.070 -0.087 0.000 2.266 178 H HA 0.226 4.779 4.556 -0.005 0.000 0.309 178 H C 1.374 176.640 175.328 -0.104 0.000 1.054 178 H CA 1.606 57.602 56.048 -0.085 0.000 1.328 178 H CB -0.167 29.545 29.762 -0.083 0.000 1.407 178 H HN 0.653 nan 8.280 nan 0.000 0.508 179 G N -0.075 108.725 108.800 0.001 0.000 2.441 179 G HA2 0.032 3.989 3.960 -0.005 0.000 0.139 179 G HA3 0.032 3.989 3.960 -0.005 0.000 0.139 179 G C -0.022 174.741 174.900 -0.229 0.000 1.067 179 G CA 0.013 45.038 45.100 -0.126 0.000 0.766 179 G HN 0.737 nan 8.290 nan 0.000 0.484 180 G N -0.767 107.877 108.800 -0.261 0.000 2.620 180 G HA2 0.785 4.742 3.960 -0.005 0.000 0.301 180 G HA3 0.785 4.742 3.960 -0.005 0.000 0.301 180 G C -0.336 174.338 174.900 -0.376 0.000 1.347 180 G CA -0.943 43.962 45.100 -0.325 0.000 0.971 180 G HN 0.235 nan 8.290 nan 0.000 0.488 181 F N 0.444 120.307 119.950 -0.145 0.000 2.352 181 F HA 0.657 5.181 4.527 -0.005 0.000 0.304 181 F C 1.115 176.812 175.800 -0.173 0.000 1.215 181 F CA -0.162 57.703 58.000 -0.225 0.000 1.121 181 F CB 1.198 39.895 39.000 -0.504 0.000 1.329 181 F HN 0.301 nan 8.300 nan 0.000 0.528 182 S N -0.458 115.305 115.700 0.106 0.000 2.549 182 S HA 0.704 5.172 4.470 -0.005 0.000 0.280 182 S C -1.386 173.278 174.600 0.107 0.000 1.109 182 S CA -0.792 57.490 58.200 0.137 0.000 0.905 182 S CB 2.149 65.532 63.200 0.305 0.000 1.081 182 S HN 0.270 nan 8.310 nan 0.000 0.477 183 V N 2.876 122.883 119.914 0.154 0.000 2.443 183 V HA 0.449 4.566 4.120 -0.005 0.000 0.293 183 V C -1.193 175.036 176.094 0.225 0.000 1.021 183 V CA -0.595 61.779 62.300 0.124 0.000 0.848 183 V CB 1.010 32.865 31.823 0.054 0.000 0.998 183 V HN 0.849 nan 8.190 nan 0.000 0.424 184 F N 4.077 124.049 119.950 0.036 0.000 2.391 184 F HA 0.606 5.130 4.527 -0.005 0.000 0.359 184 F C 0.487 176.171 175.800 -0.193 0.000 1.122 184 F CA 0.113 58.100 58.000 -0.022 0.000 1.120 184 F CB 1.212 40.119 39.000 -0.156 0.000 1.142 184 F HN 0.454 nan 8.300 nan 0.000 0.483 185 T N 4.980 119.174 114.554 -0.600 0.000 2.771 185 T HA 0.472 4.819 4.350 -0.005 0.000 0.281 185 T C 0.182 174.519 174.700 -0.605 0.000 0.982 185 T CA -0.557 61.259 62.100 -0.474 0.000 0.978 185 T CB 1.194 69.886 68.868 -0.294 0.000 0.930 185 T HN 0.831 nan 8.240 nan 0.000 0.447 186 G N 2.354 110.931 108.800 -0.372 0.000 2.571 186 G HA2 0.494 4.451 3.960 -0.005 0.000 0.327 186 G HA3 0.494 4.451 3.960 -0.005 0.000 0.327 186 G C -0.329 174.593 174.900 0.037 0.000 1.008 186 G CA -0.402 44.673 45.100 -0.042 0.000 1.136 186 G HN 0.660 nan 8.290 nan 0.000 0.444 187 V N 2.527 122.441 119.914 0.001 0.000 2.348 187 V HA 0.600 4.717 4.120 -0.005 0.000 0.270 187 V C 1.281 177.414 176.094 0.065 0.000 1.037 187 V CA 0.507 62.828 62.300 0.034 0.000 0.872 187 V CB 0.588 32.424 31.823 0.021 0.000 1.002 187 V HN 1.257 nan 8.190 nan 0.000 0.464 188 G N 3.743 112.586 108.800 0.070 0.000 2.147 188 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.244 188 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.244 188 G C 0.105 175.056 174.900 0.085 0.000 1.005 188 G CA 0.269 45.403 45.100 0.056 0.000 0.713 188 G HN 0.852 nan 8.290 nan 0.000 0.515 189 E N 0.214 120.496 120.200 0.136 0.000 2.760 189 E HA 0.103 4.450 4.350 -0.005 0.000 0.268 189 E C 1.035 177.702 176.600 0.111 0.000 0.935 189 E CA 0.333 56.841 56.400 0.179 0.000 0.960 189 E CB 0.245 30.119 29.700 0.292 0.000 0.931 189 E HN 0.422 nan 8.360 nan 0.000 0.483 190 R N 3.403 123.963 120.500 0.101 0.000 2.316 190 R HA 0.061 4.398 4.340 -0.005 0.000 0.314 190 R C 0.811 177.138 176.300 0.045 0.000 1.069 190 R CA 0.215 56.352 56.100 0.063 0.000 0.959 190 R CB 0.551 30.886 30.300 0.059 0.000 0.987 190 R HN 0.690 nan 8.270 nan 0.000 0.446 191 T N 2.970 117.532 114.554 0.013 0.000 2.720 191 T HA -0.212 4.135 4.350 -0.005 0.000 0.268 191 T C 1.758 176.430 174.700 -0.046 0.000 1.037 191 T CA 1.328 63.408 62.100 -0.034 0.000 1.144 191 T CB -0.131 68.716 68.868 -0.036 0.000 0.864 191 T HN 0.590 nan 8.240 nan 0.000 0.444 192 R N 1.157 121.649 120.500 -0.014 0.000 2.136 192 R HA -0.233 4.104 4.340 -0.005 0.000 0.242 192 R C 2.232 178.528 176.300 -0.007 0.000 1.131 192 R CA 2.249 58.345 56.100 -0.007 0.000 0.937 192 R CB -0.260 30.047 30.300 0.011 0.000 0.863 192 R HN 0.437 nan 8.270 nan 0.000 0.435 193 E N -1.194 119.016 120.200 0.017 0.000 2.204 193 E HA -0.100 4.247 4.350 -0.005 0.000 0.195 193 E C 1.771 178.377 176.600 0.010 0.000 0.990 193 E CA 1.047 57.470 56.400 0.038 0.000 0.821 193 E CB -0.140 29.612 29.700 0.087 0.000 0.750 193 E HN 0.644 nan 8.360 nan 0.000 0.477 194 G N 1.064 109.816 108.800 -0.080 0.000 2.408 194 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.217 194 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.217 194 G C 1.444 176.172 174.900 -0.287 0.000 1.150 194 G CA 0.647 45.522 45.100 -0.375 0.000 0.776 194 G HN 0.228 nan 8.290 nan 0.000 0.542 195 N N 0.662 119.275 118.700 -0.144 0.000 2.270 195 N HA -0.100 4.637 4.740 -0.005 0.000 0.181 195 N C 1.388 176.906 175.510 0.013 0.000 1.016 195 N CA 1.204 54.231 53.050 -0.039 0.000 0.870 195 N CB -0.085 38.384 38.487 -0.029 0.000 0.979 195 N HN 0.179 nan 8.380 nan 0.000 0.431 196 D N 1.268 121.669 120.400 0.001 0.000 2.075 196 D HA -0.145 4.492 4.640 -0.005 0.000 0.196 196 D C 2.102 178.414 176.300 0.019 0.000 0.985 196 D CA 0.474 54.485 54.000 0.018 0.000 0.834 196 D CB -0.560 40.256 40.800 0.027 0.000 0.987 196 D HN 0.174 nan 8.370 nan 0.000 0.452 197 L N 0.664 121.893 121.223 0.011 0.000 1.976 197 L HA -0.288 4.049 4.340 -0.005 0.000 0.223 197 L C 2.463 179.355 176.870 0.036 0.000 1.081 197 L CA 1.752 56.585 54.840 -0.013 0.000 0.784 197 L CB -1.064 40.974 42.059 -0.036 0.000 0.896 197 L HN 0.069 nan 8.230 nan 0.000 0.438 198 Y N 0.329 120.591 120.300 -0.063 0.000 2.151 198 Y HA -0.314 4.233 4.550 -0.005 0.000 0.284 198 Y C 2.879 178.764 175.900 -0.026 0.000 1.166 198 Y CA 2.410 60.488 58.100 -0.037 0.000 1.163 198 Y CB -0.422 37.993 38.460 -0.076 0.000 0.974 198 Y HN 0.288 nan 8.280 nan 0.000 0.511 199 R N 0.189 120.614 120.500 -0.125 0.000 2.062 199 R HA -0.154 4.183 4.340 -0.005 0.000 0.229 199 R C 2.367 178.602 176.300 -0.109 0.000 1.128 199 R CA 1.566 57.549 56.100 -0.195 0.000 0.960 199 R CB -0.437 29.811 30.300 -0.087 0.000 0.855 199 R HN 0.480 nan 8.270 nan 0.000 0.432 200 E N 0.170 120.358 120.200 -0.020 0.000 2.118 200 E HA -0.226 4.121 4.350 -0.005 0.000 0.195 200 E C 2.008 178.616 176.600 0.014 0.000 0.992 200 E CA 1.413 57.848 56.400 0.058 0.000 0.804 200 E CB 0.030 29.776 29.700 0.076 0.000 0.741 200 E HN 0.385 nan 8.360 nan 0.000 0.458 201 M N 0.047 119.618 119.600 -0.049 0.000 2.099 201 M HA -0.161 4.316 4.480 -0.005 0.000 0.262 201 M C 2.246 178.507 176.300 -0.064 0.000 1.067 201 M CA 1.434 56.699 55.300 -0.058 0.000 1.124 201 M CB -0.055 32.517 32.600 -0.046 0.000 1.353 201 M HN -0.042 nan 8.290 nan 0.000 0.410 202 K N 0.224 120.542 120.400 -0.135 0.000 2.032 202 K HA -0.197 4.120 4.320 -0.005 0.000 0.209 202 K C 1.764 178.324 176.600 -0.068 0.000 1.048 202 K CA 1.657 57.861 56.287 -0.140 0.000 0.927 202 K CB -0.239 32.102 32.500 -0.265 0.000 0.712 202 K HN 0.398 nan 8.250 nan 0.000 0.441 203 E N -0.294 119.881 120.200 -0.042 0.000 2.160 203 E HA -0.181 4.166 4.350 -0.005 0.000 0.195 203 E C 1.814 178.462 176.600 0.079 0.000 0.991 203 E CA 1.342 57.753 56.400 0.018 0.000 0.810 203 E CB -0.031 29.701 29.700 0.053 0.000 0.742 203 E HN 0.186 nan 8.360 nan 0.000 0.466 204 T N -1.460 113.142 114.554 0.079 0.000 3.081 204 T HA 0.137 4.484 4.350 -0.005 0.000 0.250 204 T C 1.156 175.867 174.700 0.017 0.000 1.100 204 T CA 0.782 62.922 62.100 0.065 0.000 1.038 204 T CB -0.039 68.837 68.868 0.013 0.000 0.962 204 T HN 0.387 nan 8.240 nan 0.000 0.516 205 G N 0.887 109.688 108.800 0.001 0.000 2.179 205 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.257 205 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.257 205 G C 1.038 175.936 174.900 -0.004 0.000 1.010 205 G CA 0.761 45.858 45.100 -0.005 0.000 0.736 205 G HN 1.006 nan 8.290 nan 0.000 0.513 206 V N -2.483 117.423 119.914 -0.013 0.000 2.591 206 V HA 0.371 4.488 4.120 -0.005 0.000 0.249 206 V C 1.568 177.670 176.094 0.013 0.000 1.053 206 V CA 1.196 63.492 62.300 -0.007 0.000 1.068 206 V CB -0.175 31.630 31.823 -0.029 0.000 0.689 206 V HN 0.451 nan 8.190 nan 0.000 0.462 207 I N 2.147 122.721 120.570 0.006 0.000 2.385 207 I HA 0.391 4.558 4.170 -0.005 0.000 0.294 207 I C -0.129 175.993 176.117 0.008 0.000 0.988 207 I CA -0.004 61.309 61.300 0.022 0.000 1.265 207 I CB 1.112 39.130 38.000 0.030 0.000 1.388 207 I HN 0.165 nan 8.210 nan 0.000 0.480 208 N N 6.691 125.405 118.700 0.023 0.000 2.648 208 N HA 0.269 5.006 4.740 -0.005 0.000 0.261 208 N C 0.547 176.071 175.510 0.023 0.000 1.138 208 N CA -0.277 52.783 53.050 0.016 0.000 0.804 208 N CB 1.312 39.812 38.487 0.022 0.000 1.237 208 N HN 0.538 nan 8.380 nan 0.000 0.532 209 L N 1.237 122.471 121.223 0.018 0.000 2.081 209 L HA -0.186 4.151 4.340 -0.005 0.000 0.212 209 L C 1.944 178.829 176.870 0.023 0.000 1.080 209 L CA 1.418 56.275 54.840 0.028 0.000 0.754 209 L CB -0.030 42.041 42.059 0.021 0.000 0.893 209 L HN 0.462 nan 8.230 nan 0.000 0.433 210 E N -0.028 120.181 120.200 0.016 0.000 2.075 210 E HA 0.026 4.374 4.350 -0.005 0.000 0.190 210 E C 1.766 178.378 176.600 0.020 0.000 0.969 210 E CA 0.835 57.244 56.400 0.015 0.000 0.815 210 E CB -0.145 29.561 29.700 0.009 0.000 0.776 210 E HN 0.505 nan 8.360 nan 0.000 0.457 211 G N 1.179 109.992 108.800 0.021 0.000 3.372 211 G HA2 0.181 4.138 3.960 -0.005 0.000 0.178 211 G HA3 0.181 4.138 3.960 -0.005 0.000 0.178 211 G C -0.365 174.557 174.900 0.036 0.000 1.817 211 G CA -0.338 44.778 45.100 0.027 0.000 0.996 211 G HN 0.001 nan 8.290 nan 0.000 0.559 212 E N -0.518 119.709 120.200 0.045 0.000 2.238 212 E HA 0.557 4.904 4.350 -0.005 0.000 0.267 212 E C -0.781 175.857 176.600 0.064 0.000 0.887 212 E CA -0.448 55.988 56.400 0.060 0.000 0.769 212 E CB 2.252 32.005 29.700 0.088 0.000 1.187 212 E HN 0.240 nan 8.360 nan 0.000 0.416 213 S N 1.180 116.916 115.700 0.060 0.000 2.693 213 S HA 0.250 4.717 4.470 -0.005 0.000 0.276 213 S C 0.518 175.187 174.600 0.116 0.000 1.192 213 S CA -0.693 57.544 58.200 0.063 0.000 0.994 213 S CB 0.809 64.034 63.200 0.042 0.000 1.012 213 S HN 0.421 nan 8.310 nan 0.000 0.550 214 K N 0.108 120.582 120.400 0.123 0.000 2.402 214 K HA 0.347 4.664 4.320 -0.005 0.000 0.204 214 K C -0.648 176.055 176.600 0.171 0.000 1.056 214 K CA 0.120 56.541 56.287 0.224 0.000 1.069 214 K CB 1.071 33.649 32.500 0.130 0.000 0.888 214 K HN 0.274 nan 8.250 nan 0.000 0.546 215 V N 0.588 120.544 119.914 0.070 0.000 2.777 215 V HA 0.661 4.778 4.120 -0.005 0.000 0.306 215 V C -1.834 174.275 176.094 0.025 0.000 1.112 215 V CA -0.757 61.574 62.300 0.050 0.000 0.917 215 V CB 1.750 33.612 31.823 0.066 0.000 1.018 215 V HN 0.148 nan 8.190 nan 0.000 0.426 216 A N 7.104 129.931 122.820 0.011 0.000 2.305 216 A HA 0.875 5.192 4.320 -0.005 0.000 0.322 216 A C -0.892 176.725 177.584 0.056 0.000 1.187 216 A CA -0.614 51.441 52.037 0.030 0.000 0.825 216 A CB 0.871 19.886 19.000 0.024 0.000 1.164 216 A HN 0.931 nan 8.150 nan 0.000 0.498 217 L N 2.863 124.122 121.223 0.060 0.000 2.305 217 L HA 0.509 4.846 4.340 -0.005 0.000 0.284 217 L C -0.990 175.859 176.870 -0.035 0.000 1.013 217 L CA -0.754 54.097 54.840 0.018 0.000 0.819 217 L CB 1.761 43.925 42.059 0.175 0.000 1.227 217 L HN 0.408 nan 8.230 nan 0.000 0.417 218 V N 3.967 123.764 119.914 -0.194 0.000 2.325 218 V HA 0.376 4.493 4.120 -0.005 0.000 0.280 218 V C -0.450 175.509 176.094 -0.226 0.000 1.016 218 V CA -0.373 61.855 62.300 -0.120 0.000 0.818 218 V CB 0.978 32.752 31.823 -0.082 0.000 1.019 218 V HN 0.392 nan 8.190 nan 0.000 0.434 219 F N 1.964 121.946 119.950 0.055 0.000 2.422 219 F HA 0.768 5.292 4.527 -0.005 0.000 0.333 219 F C 0.964 176.783 175.800 0.032 0.000 1.095 219 F CA -0.511 57.525 58.000 0.060 0.000 1.038 219 F CB 2.100 41.130 39.000 0.050 0.000 1.156 219 F HN 0.482 nan 8.300 nan 0.000 0.483 220 G N 2.647 111.581 108.800 0.224 0.000 3.598 220 G HA2 0.455 4.412 3.960 -0.005 0.000 0.320 220 G HA3 0.455 4.412 3.960 -0.005 0.000 0.320 220 G C -1.116 173.858 174.900 0.124 0.000 1.560 220 G CA -0.588 44.591 45.100 0.131 0.000 0.904 220 G HN 0.496 nan 8.290 nan 0.000 0.489 221 Q N 0.860 120.732 119.800 0.119 0.000 2.471 221 Q HA 0.411 4.748 4.340 -0.005 0.000 0.223 221 Q C 1.905 177.939 176.000 0.056 0.000 1.045 221 Q CA -0.374 55.486 55.803 0.095 0.000 0.956 221 Q CB 1.139 29.917 28.738 0.066 0.000 1.249 221 Q HN 0.466 nan 8.270 nan 0.000 0.549 222 M N 1.148 120.776 119.600 0.046 0.000 2.089 222 M HA -0.260 4.217 4.480 -0.005 0.000 0.257 222 M C 1.594 177.903 176.300 0.015 0.000 1.071 222 M CA 1.799 57.114 55.300 0.025 0.000 1.096 222 M CB -0.606 32.007 32.600 0.022 0.000 1.330 222 M HN 0.767 nan 8.290 nan 0.000 0.403 223 N N 0.704 119.413 118.700 0.016 0.000 2.272 223 N HA -0.135 4.602 4.740 -0.005 0.000 0.185 223 N C 0.036 175.552 175.510 0.010 0.000 1.014 223 N CA 0.937 53.993 53.050 0.010 0.000 0.870 223 N CB -0.790 37.701 38.487 0.008 0.000 0.975 223 N HN 0.465 nan 8.380 nan 0.000 0.433 224 E N 2.041 122.250 120.200 0.016 0.000 2.415 224 E HA 0.129 4.476 4.350 -0.005 0.000 0.262 224 E C -2.080 174.525 176.600 0.008 0.000 1.038 224 E CA -1.413 54.996 56.400 0.015 0.000 0.921 224 E CB 0.399 30.114 29.700 0.026 0.000 0.950 224 E HN 0.349 nan 8.360 nan 0.000 0.438 225 P HA 0.097 nan 4.420 nan 0.000 0.276 225 P C -2.360 174.937 177.300 -0.004 0.000 1.252 225 P CA -1.586 61.514 63.100 -0.000 0.000 0.802 225 P CB 0.478 32.179 31.700 0.002 0.000 1.035 226 P HA -0.180 nan 4.420 nan 0.000 0.217 226 P C 1.666 178.954 177.300 -0.020 0.000 1.148 226 P CA 2.174 65.257 63.100 -0.028 0.000 0.828 226 P CB -0.493 31.185 31.700 -0.037 0.000 0.783 227 G N 0.115 108.912 108.800 -0.005 0.000 2.433 227 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.216 227 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.216 227 G C 1.674 176.586 174.900 0.021 0.000 1.186 227 G CA 1.063 46.170 45.100 0.011 0.000 0.779 227 G HN 0.325 nan 8.290 nan 0.000 0.543 228 A N 0.935 123.767 122.820 0.020 0.000 1.873 228 A HA -0.128 4.189 4.320 -0.005 0.000 0.218 228 A C 2.438 180.040 177.584 0.030 0.000 1.193 228 A CA 2.020 54.073 52.037 0.026 0.000 0.629 228 A CB -0.520 18.495 19.000 0.024 0.000 0.826 228 A HN 0.354 nan 8.150 nan 0.000 0.447 229 R N -0.742 119.771 120.500 0.021 0.000 2.152 229 R HA -0.008 4.329 4.340 -0.005 0.000 0.232 229 R C 2.328 178.655 176.300 0.045 0.000 1.117 229 R CA 1.014 57.130 56.100 0.027 0.000 0.981 229 R CB -0.370 29.930 30.300 0.001 0.000 0.870 229 R HN 0.556 nan 8.270 nan 0.000 0.451 230 A N 0.709 123.543 122.820 0.023 0.000 1.897 230 A HA -0.073 4.244 4.320 -0.005 0.000 0.215 230 A C 1.860 179.535 177.584 0.152 0.000 1.181 230 A CA 0.944 53.003 52.037 0.037 0.000 0.620 230 A CB -0.056 18.924 19.000 -0.034 0.000 0.821 230 A HN 0.066 nan 8.150 nan 0.000 0.443 231 R N -0.066 120.485 120.500 0.086 0.000 2.173 231 R HA -0.016 4.321 4.340 -0.005 0.000 0.208 231 R C 2.090 178.398 176.300 0.013 0.000 1.035 231 R CA 1.307 57.435 56.100 0.047 0.000 1.004 231 R CB -1.095 29.217 30.300 0.019 0.000 0.917 231 R HN 0.555 nan 8.270 nan 0.000 0.462 232 V N -0.186 119.744 119.914 0.028 0.000 2.317 232 V HA -0.244 3.873 4.120 -0.005 0.000 0.251 232 V C 2.494 178.560 176.094 -0.048 0.000 1.065 232 V CA 1.906 64.203 62.300 -0.005 0.000 1.049 232 V CB -1.435 30.394 31.823 0.010 0.000 0.651 232 V HN 0.182 nan 8.190 nan 0.000 0.450 233 A N 1.137 123.928 122.820 -0.049 0.000 1.892 233 A HA -0.141 4.176 4.320 -0.005 0.000 0.218 233 A C 2.272 179.761 177.584 -0.159 0.000 1.188 233 A CA 2.472 54.410 52.037 -0.165 0.000 0.631 233 A CB -0.690 18.101 19.000 -0.349 0.000 0.822 233 A HN 0.610 nan 8.150 nan 0.000 0.447 234 L N -1.130 120.020 121.223 -0.123 0.000 2.056 234 L HA -0.138 4.199 4.340 -0.005 0.000 0.207 234 L C 2.765 179.566 176.870 -0.115 0.000 1.078 234 L CA 1.626 56.385 54.840 -0.136 0.000 0.749 234 L CB -1.430 40.515 42.059 -0.191 0.000 0.901 234 L HN 0.329 nan 8.230 nan 0.000 0.433 235 T N 0.367 114.863 114.554 -0.097 0.000 2.597 235 T HA -0.227 4.120 4.350 -0.005 0.000 0.267 235 T C 1.861 176.529 174.700 -0.054 0.000 1.053 235 T CA 1.849 63.908 62.100 -0.069 0.000 1.165 235 T CB -0.812 68.028 68.868 -0.046 0.000 0.863 235 T HN 0.587 nan 8.240 nan 0.000 0.427 236 G N 1.289 110.051 108.800 -0.063 0.000 2.433 236 G HA2 -0.147 3.811 3.960 -0.005 0.000 0.216 236 G HA3 -0.147 3.811 3.960 -0.005 0.000 0.216 236 G C 1.558 176.438 174.900 -0.033 0.000 1.186 236 G CA 1.004 46.073 45.100 -0.052 0.000 0.779 236 G HN 0.453 nan 8.290 nan 0.000 0.543 237 L N 1.133 122.315 121.223 -0.068 0.000 2.013 237 L HA -0.109 4.228 4.340 -0.005 0.000 0.212 237 L C 2.826 179.691 176.870 -0.008 0.000 1.073 237 L CA 2.905 57.712 54.840 -0.056 0.000 0.753 237 L CB -1.155 40.844 42.059 -0.098 0.000 0.890 237 L HN 0.220 nan 8.230 nan 0.000 0.432 238 T N 0.278 114.821 114.554 -0.018 0.000 2.635 238 T HA -0.247 4.100 4.350 -0.005 0.000 0.267 238 T C 1.957 176.690 174.700 0.055 0.000 1.040 238 T CA 2.345 64.448 62.100 0.004 0.000 1.156 238 T CB -0.493 68.358 68.868 -0.029 0.000 0.863 238 T HN 0.397 nan 8.240 nan 0.000 0.430 239 I N 1.264 121.871 120.570 0.062 0.000 2.151 239 I HA -0.265 3.903 4.170 -0.005 0.000 0.243 239 I C 2.886 179.206 176.117 0.339 0.000 1.080 239 I CA 1.382 62.773 61.300 0.152 0.000 1.339 239 I CB -0.473 37.615 38.000 0.147 0.000 1.039 239 I HN 0.227 nan 8.210 nan 0.000 0.409 240 A N 0.013 122.986 122.820 0.255 0.000 1.933 240 A HA -0.220 4.097 4.320 -0.005 0.000 0.218 240 A C 2.161 179.916 177.584 0.285 0.000 1.175 240 A CA 1.581 53.794 52.037 0.292 0.000 0.628 240 A CB -0.565 18.499 19.000 0.107 0.000 0.814 240 A HN 0.453 nan 8.150 nan 0.000 0.444 241 E N -1.999 118.304 120.200 0.171 0.000 2.338 241 E HA -0.158 4.189 4.350 -0.005 0.000 0.197 241 E C 1.526 178.203 176.600 0.129 0.000 1.007 241 E CA 0.768 57.237 56.400 0.115 0.000 0.849 241 E CB -0.176 29.565 29.700 0.068 0.000 0.774 241 E HN 0.796 nan 8.360 nan 0.000 0.506 242 Y N -0.361 119.938 120.300 -0.002 0.000 2.243 242 Y HA -0.127 4.420 4.550 -0.005 0.000 0.293 242 Y C 1.383 177.184 175.900 -0.166 0.000 1.124 242 Y CA 1.177 59.186 58.100 -0.151 0.000 1.159 242 Y CB -0.058 38.210 38.460 -0.320 0.000 1.008 242 Y HN -0.024 nan 8.280 nan 0.000 0.527 243 F N -0.344 119.651 119.950 0.074 0.000 2.604 243 F HA -0.005 4.520 4.527 -0.005 0.000 0.298 243 F C 2.500 178.294 175.800 -0.010 0.000 1.131 243 F CA 1.097 59.125 58.000 0.048 0.000 1.457 243 F CB -0.262 38.846 39.000 0.180 0.000 1.095 243 F HN -0.051 nan 8.300 nan 0.000 0.574 244 R N 0.027 120.596 120.500 0.116 0.000 2.189 244 R HA -0.032 4.305 4.340 -0.005 0.000 0.203 244 R C 1.039 177.321 176.300 -0.031 0.000 1.012 244 R CA 1.075 57.199 56.100 0.040 0.000 1.015 244 R CB 0.069 30.390 30.300 0.035 0.000 0.938 244 R HN 0.129 nan 8.270 nan 0.000 0.472 245 D N -0.208 120.139 120.400 -0.088 0.000 2.490 245 D HA -0.072 4.565 4.640 -0.005 0.000 0.244 245 D C 1.502 177.681 176.300 -0.202 0.000 0.979 245 D CA 0.649 54.579 54.000 -0.117 0.000 0.924 245 D CB 0.083 40.831 40.800 -0.088 0.000 1.075 245 D HN 0.095 nan 8.370 nan 0.000 0.488 246 E N 1.339 121.296 120.200 -0.404 0.000 2.051 246 E HA -0.062 4.285 4.350 -0.005 0.000 0.189 246 E C 1.162 177.592 176.600 -0.284 0.000 0.979 246 E CA 1.093 57.194 56.400 -0.498 0.000 0.803 246 E CB 0.167 29.156 29.700 -1.185 0.000 0.761 246 E HN 0.201 nan 8.360 nan 0.000 0.451 247 E N -0.919 119.150 120.200 -0.220 0.000 2.501 247 E HA 0.210 4.557 4.350 -0.005 0.000 0.201 247 E C 0.132 176.730 176.600 -0.003 0.000 1.016 247 E CA 0.241 56.608 56.400 -0.055 0.000 0.920 247 E CB 0.714 30.452 29.700 0.065 0.000 1.023 247 E HN 0.297 nan 8.360 nan 0.000 0.474 248 G N 2.880 111.662 108.800 -0.031 0.000 2.369 248 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.286 248 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.286 248 G C -0.100 174.804 174.900 0.006 0.000 0.938 248 G CA 0.756 45.847 45.100 -0.016 0.000 1.271 248 G HN 0.230 nan 8.290 nan 0.000 0.488 249 Q N -0.540 119.279 119.800 0.031 0.000 2.385 249 Q HA 0.459 4.796 4.340 -0.005 0.000 0.262 249 Q C -0.640 175.351 176.000 -0.015 0.000 1.050 249 Q CA -0.973 54.841 55.803 0.019 0.000 0.903 249 Q CB 1.459 30.234 28.738 0.062 0.000 1.325 249 Q HN 0.319 nan 8.270 nan 0.000 0.485 250 D N 1.530 121.892 120.400 -0.064 0.000 2.479 250 D HA 0.236 4.873 4.640 -0.005 0.000 0.247 250 D C -0.911 175.315 176.300 -0.124 0.000 1.119 250 D CA 0.027 53.951 54.000 -0.127 0.000 0.922 250 D CB 1.082 41.730 40.800 -0.253 0.000 1.014 250 D HN 0.092 nan 8.370 nan 0.000 0.510 251 V N 2.052 121.927 119.914 -0.065 0.000 2.644 251 V HA 0.280 4.397 4.120 -0.005 0.000 0.295 251 V C 0.652 176.696 176.094 -0.083 0.000 1.053 251 V CA -0.697 61.576 62.300 -0.044 0.000 0.987 251 V CB 2.159 34.001 31.823 0.032 0.000 1.006 251 V HN 0.336 nan 8.190 nan 0.000 0.472 252 L N 4.753 125.930 121.223 -0.076 0.000 2.264 252 L HA 0.463 4.800 4.340 -0.005 0.000 0.289 252 L C -0.650 176.122 176.870 -0.163 0.000 1.044 252 L CA -0.506 54.231 54.840 -0.172 0.000 0.807 252 L CB 1.449 43.418 42.059 -0.149 0.000 1.192 252 L HN 0.484 nan 8.230 nan 0.000 0.425 253 L N 4.723 125.779 121.223 -0.279 0.000 2.298 253 L HA 0.518 4.856 4.340 -0.005 0.000 0.284 253 L C -1.015 175.639 176.870 -0.360 0.000 1.013 253 L CA 0.175 54.895 54.840 -0.200 0.000 0.824 253 L CB 0.936 42.904 42.059 -0.151 0.000 1.221 253 L HN 0.175 nan 8.230 nan 0.000 0.418 254 F N 5.671 125.524 119.950 -0.160 0.000 2.404 254 F HA 0.584 5.108 4.527 -0.005 0.000 0.339 254 F C 0.082 175.610 175.800 -0.454 0.000 1.105 254 F CA -0.332 57.510 58.000 -0.263 0.000 1.087 254 F CB 1.384 40.240 39.000 -0.240 0.000 1.143 254 F HN 0.257 nan 8.300 nan 0.000 0.491 255 I N 2.816 123.255 120.570 -0.218 0.000 2.439 255 I HA 0.247 4.414 4.170 -0.005 0.000 0.283 255 I C -1.300 174.683 176.117 -0.224 0.000 1.023 255 I CA -0.342 60.790 61.300 -0.280 0.000 1.100 255 I CB 1.558 39.410 38.000 -0.246 0.000 1.238 255 I HN 0.425 nan 8.210 nan 0.000 0.445 256 D N 6.203 126.436 120.400 -0.278 0.000 2.473 256 D HA 0.232 4.869 4.640 -0.005 0.000 0.253 256 D C -1.379 174.908 176.300 -0.020 0.000 1.233 256 D CA -0.282 53.658 54.000 -0.101 0.000 0.908 256 D CB 1.263 42.045 40.800 -0.029 0.000 1.170 256 D HN 0.368 nan 8.370 nan 0.000 0.558 257 N N 4.441 123.163 118.700 0.037 0.000 2.354 257 N HA 0.124 4.862 4.740 -0.005 0.000 0.287 257 N C 0.968 176.533 175.510 0.091 0.000 1.016 257 N CA -0.522 52.569 53.050 0.067 0.000 0.871 257 N CB 1.523 40.097 38.487 0.145 0.000 1.299 257 N HN 0.329 nan 8.380 nan 0.000 0.482 258 I N 4.307 124.906 120.570 0.048 0.000 2.381 258 I HA -0.228 3.939 4.170 -0.005 0.000 0.255 258 I C 1.626 177.888 176.117 0.242 0.000 1.140 258 I CA 1.338 62.681 61.300 0.073 0.000 1.404 258 I CB -0.414 37.570 38.000 -0.026 0.000 1.075 258 I HN 0.649 nan 8.210 nan 0.000 0.433 259 F N 1.214 121.243 119.950 0.132 0.000 2.113 259 F HA -0.163 4.362 4.527 -0.004 0.000 0.297 259 F C 2.533 178.432 175.800 0.165 0.000 1.103 259 F CA 1.673 59.781 58.000 0.180 0.000 1.248 259 F CB -0.575 38.562 39.000 0.228 0.000 0.999 259 F HN -0.104 nan 8.300 nan 0.000 0.475 260 R N -0.724 119.665 120.500 -0.184 0.000 2.189 260 R HA -0.143 4.194 4.340 -0.005 0.000 0.223 260 R C 2.209 178.396 176.300 -0.188 0.000 1.092 260 R CA 1.257 57.151 56.100 -0.343 0.000 0.989 260 R CB -0.681 29.567 30.300 -0.086 0.000 0.876 260 R HN 0.489 nan 8.270 nan 0.000 0.457 261 F N 1.023 120.867 119.950 -0.176 0.000 2.075 261 F HA -0.212 4.312 4.527 -0.005 0.000 0.297 261 F C 2.038 177.760 175.800 -0.131 0.000 1.113 261 F CA 1.777 59.704 58.000 -0.122 0.000 1.218 261 F CB -0.737 38.213 39.000 -0.084 0.000 0.984 261 F HN -0.175 nan 8.300 nan 0.000 0.472 262 T N 0.929 115.313 114.554 -0.282 0.000 2.544 262 T HA -0.297 4.050 4.350 -0.005 0.000 0.264 262 T C 1.826 176.335 174.700 -0.319 0.000 1.096 262 T CA 1.964 63.882 62.100 -0.302 0.000 1.181 262 T CB -0.514 68.352 68.868 -0.004 0.000 0.864 262 T HN 0.282 nan 8.240 nan 0.000 0.415 263 Q N 0.534 120.064 119.800 -0.450 0.000 2.124 263 Q HA -0.266 4.072 4.340 -0.005 0.000 0.215 263 Q C 2.572 178.409 176.000 -0.272 0.000 1.015 263 Q CA 2.405 57.966 55.803 -0.403 0.000 0.890 263 Q CB -1.121 27.265 28.738 -0.586 0.000 0.966 263 Q HN 0.621 nan 8.270 nan 0.000 0.412 264 A N -0.047 122.610 122.820 -0.272 0.000 1.877 264 A HA -0.105 4.213 4.320 -0.005 0.000 0.216 264 A C 2.338 179.800 177.584 -0.203 0.000 1.186 264 A CA 2.053 53.971 52.037 -0.197 0.000 0.620 264 A CB -1.176 17.730 19.000 -0.158 0.000 0.822 264 A HN 0.518 nan 8.150 nan 0.000 0.443 265 G N -1.155 107.462 108.800 -0.306 0.000 2.479 265 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.220 265 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.220 265 G C 1.817 176.622 174.900 -0.158 0.000 1.115 265 G CA 1.477 46.416 45.100 -0.270 0.000 0.757 265 G HN 0.535 nan 8.290 nan 0.000 0.560 266 S N 0.035 115.646 115.700 -0.149 0.000 2.377 266 S HA -0.031 4.436 4.470 -0.005 0.000 0.223 266 S C 2.274 176.812 174.600 -0.103 0.000 1.030 266 S CA 1.340 59.472 58.200 -0.113 0.000 0.970 266 S CB -0.175 62.926 63.200 -0.165 0.000 0.830 266 S HN 0.612 nan 8.310 nan 0.000 0.473 267 E N 0.570 120.704 120.200 -0.110 0.000 2.077 267 E HA -0.103 4.244 4.350 -0.005 0.000 0.193 267 E C 2.102 178.664 176.600 -0.062 0.000 0.989 267 E CA 1.389 57.739 56.400 -0.082 0.000 0.800 267 E CB -0.333 29.319 29.700 -0.080 0.000 0.746 267 E HN 0.341 nan 8.360 nan 0.000 0.452 268 V N 1.315 121.190 119.914 -0.065 0.000 2.332 268 V HA -0.287 3.830 4.120 -0.005 0.000 0.248 268 V C 2.508 178.581 176.094 -0.035 0.000 1.055 268 V CA 2.024 64.297 62.300 -0.045 0.000 1.038 268 V CB -0.528 31.266 31.823 -0.048 0.000 0.651 268 V HN 0.277 nan 8.190 nan 0.000 0.450 269 S N -0.541 115.134 115.700 -0.042 0.000 2.368 269 S HA -0.148 4.319 4.470 -0.005 0.000 0.224 269 S C 2.110 176.695 174.600 -0.025 0.000 1.029 269 S CA 1.530 59.712 58.200 -0.029 0.000 0.988 269 S CB -0.266 62.918 63.200 -0.027 0.000 0.838 269 S HN 0.621 nan 8.310 nan 0.000 0.462 270 A N 1.432 124.231 122.820 -0.034 0.000 1.873 270 A HA 0.103 4.420 4.320 -0.005 0.000 0.215 270 A C 2.193 179.764 177.584 -0.022 0.000 1.186 270 A CA 1.287 53.306 52.037 -0.030 0.000 0.616 270 A CB -0.829 18.146 19.000 -0.041 0.000 0.823 270 A HN 0.555 nan 8.150 nan 0.000 0.442 271 L N -0.598 120.612 121.223 -0.023 0.000 2.083 271 L HA -0.143 4.194 4.340 -0.005 0.000 0.209 271 L C 2.235 179.100 176.870 -0.008 0.000 1.083 271 L CA 0.914 55.745 54.840 -0.015 0.000 0.752 271 L CB -0.479 41.571 42.059 -0.016 0.000 0.899 271 L HN 0.344 nan 8.230 nan 0.000 0.433 272 L N -0.060 121.158 121.223 -0.008 0.000 2.633 272 L HA -0.031 4.307 4.340 -0.005 0.000 0.235 272 L C 1.457 178.327 176.870 -0.001 0.000 1.163 272 L CA 0.630 55.469 54.840 -0.002 0.000 0.859 272 L CB -0.704 41.354 42.059 -0.002 0.000 0.973 272 L HN 0.564 nan 8.230 nan 0.000 0.451 273 G N 0.505 109.303 108.800 -0.005 0.000 2.153 273 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.252 273 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.252 273 G C 0.308 175.207 174.900 -0.002 0.000 0.994 273 G CA -0.057 45.041 45.100 -0.003 0.000 0.698 273 G HN 0.384 nan 8.290 nan 0.000 0.521 274 R N -0.739 119.760 120.500 -0.003 0.000 2.539 274 R HA 0.507 4.844 4.340 -0.005 0.000 0.275 274 R C 0.621 176.921 176.300 -0.000 0.000 1.077 274 R CA -0.727 55.372 56.100 -0.000 0.000 1.097 274 R CB 0.599 30.899 30.300 -0.000 0.000 1.018 274 R HN 0.209 nan 8.270 nan 0.000 0.483 275 I N 4.728 125.300 120.570 0.004 0.000 2.587 275 I HA 0.010 4.178 4.170 -0.005 0.000 0.284 275 I C -1.629 174.493 176.117 0.009 0.000 1.134 275 I CA -1.263 60.040 61.300 0.005 0.000 1.410 275 I CB -0.013 37.992 38.000 0.008 0.000 1.392 275 I HN 0.366 nan 8.210 nan 0.000 0.545 276 P HA -0.005 nan 4.420 nan 0.000 0.266 276 P C 0.026 177.345 177.300 0.032 0.000 1.193 276 P CA -0.032 63.076 63.100 0.012 0.000 0.770 276 P CB 0.832 32.531 31.700 -0.001 0.000 0.836 277 S N 1.752 117.487 115.700 0.058 0.000 2.393 277 S HA 0.464 4.931 4.470 -0.005 0.000 0.255 277 S C 0.237 174.890 174.600 0.088 0.000 1.210 277 S CA -0.113 58.130 58.200 0.073 0.000 1.013 277 S CB -0.203 63.051 63.200 0.091 0.000 1.055 277 S HN 0.600 nan 8.310 nan 0.000 0.483 278 A N 0.199 123.079 122.820 0.100 0.000 2.477 278 A HA 0.461 4.778 4.320 -0.005 0.000 0.246 278 A C 0.778 178.473 177.584 0.185 0.000 1.078 278 A CA 0.177 52.277 52.037 0.106 0.000 0.770 278 A CB -0.651 18.395 19.000 0.078 0.000 1.011 278 A HN 1.595 nan 8.150 nan 0.000 0.494 279 V N 1.683 121.689 119.914 0.153 0.000 5.117 279 V HA -0.301 3.817 4.120 -0.005 0.000 0.285 279 V C 1.736 177.913 176.094 0.137 0.000 0.490 279 V CA 1.518 63.932 62.300 0.190 0.000 0.728 279 V CB -2.556 29.451 31.823 0.306 0.000 0.597 279 V HN 2.837 nan 8.190 nan 0.000 1.265 280 G N -2.246 106.589 108.800 0.059 0.000 2.196 280 G HA2 -0.378 3.580 3.960 -0.005 0.000 0.268 280 G HA3 -0.378 3.580 3.960 -0.005 0.000 0.268 280 G C -0.013 174.820 174.900 -0.112 0.000 0.975 280 G CA 0.757 45.829 45.100 -0.047 0.000 0.648 280 G HN 0.915 nan 8.290 nan 0.000 0.538 281 Y N 1.256 121.568 120.300 0.021 0.000 2.330 281 Y HA 0.333 4.880 4.550 -0.005 0.000 0.341 281 Y C 1.480 177.378 175.900 -0.003 0.000 1.278 281 Y CA 0.082 58.189 58.100 0.012 0.000 1.453 281 Y CB 0.418 38.894 38.460 0.027 0.000 1.342 281 Y HN 0.398 nan 8.280 nan 0.000 0.590 282 Q N 3.790 123.675 119.800 0.142 0.000 2.300 282 Q HA 0.009 4.346 4.340 -0.005 0.000 0.280 282 Q C -2.225 173.823 176.000 0.079 0.000 1.033 282 Q CA -1.432 54.411 55.803 0.068 0.000 0.903 282 Q CB 0.803 29.556 28.738 0.025 0.000 1.195 282 Q HN 0.424 nan 8.270 nan 0.000 0.386 283 P HA -0.180 nan 4.420 nan 0.000 0.218 283 P C 0.967 178.290 177.300 0.039 0.000 1.146 283 P CA 1.779 64.905 63.100 0.044 0.000 0.813 283 P CB -0.106 31.611 31.700 0.029 0.000 0.778 284 T N -3.153 111.421 114.554 0.032 0.000 3.113 284 T HA 0.014 4.362 4.350 -0.005 0.000 0.256 284 T C 1.692 176.414 174.700 0.036 0.000 1.131 284 T CA 0.012 62.128 62.100 0.028 0.000 1.074 284 T CB -0.994 67.883 68.868 0.015 0.000 0.944 284 T HN -0.067 nan 8.240 nan 0.000 0.516 285 L N 2.104 123.354 121.223 0.045 0.000 2.010 285 L HA -0.161 4.176 4.340 -0.005 0.000 0.219 285 L C 2.672 179.579 176.870 0.062 0.000 1.077 285 L CA 2.265 57.134 54.840 0.049 0.000 0.773 285 L CB -1.213 40.882 42.059 0.059 0.000 0.892 285 L HN 0.328 nan 8.230 nan 0.000 0.436 286 A N -0.929 121.931 122.820 0.066 0.000 1.841 286 A HA -0.278 4.039 4.320 -0.005 0.000 0.216 286 A C 2.389 180.037 177.584 0.106 0.000 1.199 286 A CA 3.223 55.317 52.037 0.095 0.000 0.621 286 A CB -1.656 17.389 19.000 0.075 0.000 0.835 286 A HN 0.677 nan 8.150 nan 0.000 0.445 287 T N -1.960 112.641 114.554 0.079 0.000 2.803 287 T HA -0.196 4.152 4.350 -0.005 0.000 0.269 287 T C 1.325 176.075 174.700 0.084 0.000 1.052 287 T CA 1.773 63.918 62.100 0.075 0.000 1.136 287 T CB -0.647 68.252 68.868 0.052 0.000 0.864 287 T HN 0.391 nan 8.240 nan 0.000 0.467 288 D N 0.773 121.222 120.400 0.082 0.000 2.097 288 D HA -0.023 4.614 4.640 -0.005 0.000 0.195 288 D C 1.951 178.359 176.300 0.180 0.000 0.989 288 D CA 1.075 55.139 54.000 0.106 0.000 0.827 288 D CB -0.453 40.372 40.800 0.041 0.000 0.966 288 D HN 0.310 nan 8.370 nan 0.000 0.456 289 M N 0.717 120.407 119.600 0.149 0.000 2.086 289 M HA -0.010 4.467 4.480 -0.005 0.000 0.261 289 M C 2.005 178.267 176.300 -0.063 0.000 1.067 289 M CA 1.810 57.152 55.300 0.070 0.000 1.116 289 M CB -0.886 31.720 32.600 0.010 0.000 1.348 289 M HN 0.038 nan 8.290 nan 0.000 0.407 290 G N 0.110 108.938 108.800 0.046 0.000 2.545 290 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.217 290 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.217 290 G C 1.527 176.457 174.900 0.049 0.000 1.218 290 G CA 1.407 46.568 45.100 0.102 0.000 0.787 290 G HN 0.503 nan 8.290 nan 0.000 0.571 291 L N -0.297 120.963 121.223 0.063 0.000 2.064 291 L HA -0.183 4.155 4.340 -0.005 0.000 0.216 291 L C 2.732 179.616 176.870 0.023 0.000 1.077 291 L CA 1.209 56.084 54.840 0.059 0.000 0.766 291 L CB -0.509 41.604 42.059 0.090 0.000 0.890 291 L HN 0.302 nan 8.230 nan 0.000 0.435 292 L N -0.857 120.363 121.223 -0.005 0.000 1.961 292 L HA -0.196 4.141 4.340 -0.005 0.000 0.209 292 L C 2.621 179.408 176.870 -0.137 0.000 1.075 292 L CA 1.771 56.545 54.840 -0.110 0.000 0.749 292 L CB -0.821 41.087 42.059 -0.252 0.000 0.890 292 L HN 0.202 nan 8.230 nan 0.000 0.433 293 Q N 0.075 119.768 119.800 -0.179 0.000 2.135 293 Q HA -0.202 4.135 4.340 -0.005 0.000 0.204 293 Q C 2.040 178.012 176.000 -0.046 0.000 0.981 293 Q CA 1.618 57.323 55.803 -0.162 0.000 0.856 293 Q CB -0.427 28.129 28.738 -0.302 0.000 0.902 293 Q HN 0.665 nan 8.270 nan 0.000 0.425 294 E N 0.326 120.526 120.200 -0.001 0.000 2.418 294 E HA -0.097 4.251 4.350 -0.005 0.000 0.197 294 E C 1.677 178.285 176.600 0.012 0.000 1.026 294 E CA 0.305 56.726 56.400 0.035 0.000 0.862 294 E CB 0.055 29.791 29.700 0.061 0.000 0.799 294 E HN 0.334 nan 8.360 nan 0.000 0.518 295 R N 0.123 120.616 120.500 -0.012 0.000 2.246 295 R HA 0.173 4.510 4.340 -0.005 0.000 0.199 295 R C 0.823 177.106 176.300 -0.029 0.000 0.984 295 R CA 0.173 56.264 56.100 -0.015 0.000 1.015 295 R CB 0.294 30.582 30.300 -0.020 0.000 0.930 295 R HN 0.020 nan 8.270 nan 0.000 0.475 296 I N 1.453 121.994 120.570 -0.048 0.000 2.281 296 I HA 0.123 4.290 4.170 -0.005 0.000 0.293 296 I C 0.039 176.127 176.117 -0.047 0.000 1.085 296 I CA 0.170 61.432 61.300 -0.063 0.000 1.257 296 I CB 1.178 39.118 38.000 -0.100 0.000 1.430 296 I HN -0.042 nan 8.210 nan 0.000 0.489 297 T N 2.833 117.363 114.554 -0.041 0.000 2.676 297 T HA 0.221 4.568 4.350 -0.005 0.000 0.308 297 T C -0.774 173.904 174.700 -0.036 0.000 1.740 297 T CA -0.602 61.478 62.100 -0.033 0.000 0.982 297 T CB 1.180 70.039 68.868 -0.016 0.000 1.724 297 T HN 0.375 nan 8.240 nan 0.000 0.497 298 T N 3.024 117.556 114.554 -0.037 0.000 2.832 298 T HA 0.579 4.926 4.350 -0.005 0.000 0.296 298 T C 0.469 175.147 174.700 -0.037 0.000 0.968 298 T CA -0.449 61.627 62.100 -0.039 0.000 1.107 298 T CB 0.727 69.570 68.868 -0.042 0.000 0.916 298 T HN 0.823 nan 8.240 nan 0.000 0.517 299 T N 0.289 114.822 114.554 -0.035 0.000 2.919 299 T HA 0.450 4.797 4.350 -0.005 0.000 0.282 299 T C 1.036 175.713 174.700 -0.038 0.000 1.020 299 T CA -1.244 60.834 62.100 -0.037 0.000 0.994 299 T CB 1.511 70.361 68.868 -0.030 0.000 1.180 299 T HN 0.397 nan 8.240 nan 0.000 0.566 300 K N 0.003 120.379 120.400 -0.040 0.000 2.283 300 K HA 0.026 4.343 4.320 -0.005 0.000 0.202 300 K C 2.112 178.693 176.600 -0.031 0.000 1.048 300 K CA 0.721 56.986 56.287 -0.037 0.000 0.948 300 K CB 0.018 32.495 32.500 -0.038 0.000 0.742 300 K HN 0.347 nan 8.250 nan 0.000 0.458 301 K N 0.129 120.510 120.400 -0.032 0.000 2.062 301 K HA 0.037 4.354 4.320 -0.005 0.000 0.205 301 K C 1.303 177.886 176.600 -0.027 0.000 1.051 301 K CA 1.279 57.547 56.287 -0.031 0.000 0.941 301 K CB 0.239 32.717 32.500 -0.037 0.000 0.719 301 K HN 0.310 nan 8.250 nan 0.000 0.440 302 G N -0.150 108.634 108.800 -0.027 0.000 2.474 302 G HA2 0.254 4.211 3.960 -0.005 0.000 0.234 302 G HA3 0.254 4.211 3.960 -0.005 0.000 0.234 302 G C -1.509 173.371 174.900 -0.033 0.000 1.204 302 G CA -0.067 45.017 45.100 -0.027 0.000 0.939 302 G HN 0.167 nan 8.290 nan 0.000 0.491 303 S N -1.568 114.109 115.700 -0.038 0.000 2.537 303 S HA 0.672 5.139 4.470 -0.005 0.000 0.270 303 S C -1.563 173.007 174.600 -0.050 0.000 1.142 303 S CA -0.616 57.554 58.200 -0.050 0.000 0.870 303 S CB 1.843 65.000 63.200 -0.070 0.000 1.112 303 S HN 1.232 nan 8.310 nan 0.000 0.466 304 V N 2.703 122.587 119.914 -0.051 0.000 2.378 304 V HA 0.548 4.665 4.120 -0.005 0.000 0.288 304 V C -0.095 175.942 176.094 -0.095 0.000 1.016 304 V CA -0.292 61.970 62.300 -0.063 0.000 0.840 304 V CB 1.393 33.190 31.823 -0.043 0.000 0.994 304 V HN 1.044 nan 8.190 nan 0.000 0.431 305 T N 3.391 117.872 114.554 -0.123 0.000 2.867 305 T HA 0.469 4.816 4.350 -0.005 0.000 0.282 305 T C -0.077 174.493 174.700 -0.217 0.000 1.000 305 T CA -0.292 61.720 62.100 -0.146 0.000 1.042 305 T CB 1.581 70.380 68.868 -0.115 0.000 0.973 305 T HN 0.603 nan 8.240 nan 0.000 0.465 306 S N 1.713 117.270 115.700 -0.239 0.000 2.502 306 S HA 0.624 5.091 4.470 -0.005 0.000 0.304 306 S C -0.810 173.590 174.600 -0.333 0.000 1.097 306 S CA -0.676 57.340 58.200 -0.308 0.000 1.045 306 S CB 0.646 63.699 63.200 -0.245 0.000 1.019 306 S HN 0.466 nan 8.310 nan 0.000 0.481 307 V N 5.620 125.280 119.914 -0.424 0.000 2.357 307 V HA 0.500 4.618 4.120 -0.005 0.000 0.284 307 V C -0.480 175.534 176.094 -0.134 0.000 1.018 307 V CA -0.606 61.549 62.300 -0.242 0.000 0.841 307 V CB 1.181 32.953 31.823 -0.084 0.000 0.991 307 V HN 0.862 nan 8.190 nan 0.000 0.437 308 Q N 3.151 122.872 119.800 -0.132 0.000 2.327 308 Q HA 0.683 5.020 4.340 -0.005 0.000 0.270 308 Q C -0.153 175.768 176.000 -0.132 0.000 1.022 308 Q CA -0.570 55.154 55.803 -0.132 0.000 0.773 308 Q CB 2.373 31.009 28.738 -0.171 0.000 1.251 308 Q HN 0.905 nan 8.270 nan 0.000 0.457 309 A N 2.494 125.266 122.820 -0.080 0.000 2.520 309 A HA 0.348 4.665 4.320 -0.005 0.000 0.245 309 A C -0.189 177.305 177.584 -0.150 0.000 1.072 309 A CA -0.079 51.900 52.037 -0.097 0.000 0.761 309 A CB 0.306 19.309 19.000 0.005 0.000 1.004 309 A HN 0.506 nan 8.150 nan 0.000 0.499 310 V N 4.270 123.967 119.914 -0.362 0.000 2.376 310 V HA 0.237 4.354 4.120 -0.005 0.000 0.287 310 V C -0.525 175.419 176.094 -0.251 0.000 1.015 310 V CA -0.448 61.638 62.300 -0.358 0.000 0.834 310 V CB 0.870 32.269 31.823 -0.706 0.000 1.001 310 V HN 0.831 nan 8.190 nan 0.000 0.428 311 Y N 5.132 125.361 120.300 -0.119 0.000 2.301 311 Y HA 0.636 5.183 4.550 -0.004 0.000 0.325 311 Y C -0.256 175.529 175.900 -0.192 0.000 1.203 311 Y CA -0.323 57.689 58.100 -0.147 0.000 1.255 311 Y CB 1.625 39.977 38.460 -0.181 0.000 1.232 311 Y HN 0.366 nan 8.280 nan 0.000 0.501 312 V N 7.949 127.365 119.914 -0.829 0.000 2.349 312 V HA 0.314 4.432 4.120 -0.005 0.000 0.284 312 V C -2.350 173.267 176.094 -0.795 0.000 1.014 312 V CA -2.074 59.914 62.300 -0.520 0.000 0.826 312 V CB 1.177 32.912 31.823 -0.148 0.000 1.009 312 V HN 0.724 nan 8.190 nan 0.000 0.431 313 P HA 0.190 nan 4.420 nan 0.000 0.267 313 P C 0.639 177.867 177.300 -0.121 0.000 1.209 313 P CA 0.603 63.579 63.100 -0.207 0.000 0.763 313 P CB 0.788 32.511 31.700 0.038 0.000 0.816 314 A N 4.006 126.785 122.820 -0.070 0.000 2.790 314 A HA -0.275 4.042 4.320 -0.005 0.000 0.277 314 A C 0.868 178.411 177.584 -0.069 0.000 1.435 314 A CA 1.199 53.216 52.037 -0.034 0.000 0.877 314 A CB -2.476 16.531 19.000 0.012 0.000 1.007 314 A HN 0.668 nan 8.150 nan 0.000 0.613 315 D N -1.384 118.935 120.400 -0.136 0.000 2.772 315 D HA -0.175 4.462 4.640 -0.005 0.000 0.233 315 D C -0.368 175.878 176.300 -0.090 0.000 1.143 315 D CA 1.832 55.763 54.000 -0.116 0.000 0.700 315 D CB -0.801 39.954 40.800 -0.075 0.000 1.076 315 D HN 0.874 nan 8.370 nan 0.000 0.430 316 D N 0.587 120.931 120.400 -0.093 0.000 2.446 316 D HA 0.233 4.870 4.640 -0.005 0.000 0.251 316 D C 1.384 177.624 176.300 -0.099 0.000 1.137 316 D CA -0.555 53.400 54.000 -0.075 0.000 0.890 316 D CB 0.465 41.240 40.800 -0.041 0.000 1.071 316 D HN 0.084 nan 8.370 nan 0.000 0.528 317 L N 2.332 123.473 121.223 -0.135 0.000 2.450 317 L HA -0.091 4.246 4.340 -0.005 0.000 0.224 317 L C 2.018 178.757 176.870 -0.219 0.000 1.149 317 L CA 1.350 56.054 54.840 -0.227 0.000 0.816 317 L CB -0.203 41.674 42.059 -0.304 0.000 0.932 317 L HN 0.465 nan 8.230 nan 0.000 0.449 318 T N -5.172 109.302 114.554 -0.135 0.000 3.086 318 T HA -0.032 4.315 4.350 -0.005 0.000 0.250 318 T C 0.747 175.405 174.700 -0.071 0.000 1.074 318 T CA -0.462 61.576 62.100 -0.103 0.000 0.988 318 T CB -0.147 68.677 68.868 -0.073 0.000 0.988 318 T HN 0.158 nan 8.240 nan 0.000 0.530 319 D N 2.626 122.992 120.400 -0.056 0.000 2.455 319 D HA 0.061 4.698 4.640 -0.005 0.000 0.241 319 D C -1.421 174.819 176.300 -0.099 0.000 1.138 319 D CA -1.543 52.441 54.000 -0.026 0.000 0.877 319 D CB 1.611 42.431 40.800 0.032 0.000 1.187 319 D HN -0.021 nan 8.370 nan 0.000 0.451 320 P HA -0.274 nan 4.420 nan 0.000 0.219 320 P C 1.013 178.129 177.300 -0.307 0.000 1.161 320 P CA 2.624 65.541 63.100 -0.305 0.000 0.909 320 P CB 0.009 31.390 31.700 -0.532 0.000 0.793 321 A N -0.245 122.317 122.820 -0.430 0.000 1.852 321 A HA -0.198 4.120 4.320 -0.005 0.000 0.217 321 A C 0.082 177.731 177.584 0.108 0.000 1.215 321 A CA 3.193 55.178 52.037 -0.087 0.000 0.641 321 A CB -2.412 16.741 19.000 0.256 0.000 0.838 321 A HN 0.248 nan 8.150 nan 0.000 0.450 322 P HA -0.110 nan 4.420 nan 0.000 0.215 322 P C 1.714 179.154 177.300 0.235 0.000 1.157 322 P CA 2.074 65.336 63.100 0.270 0.000 0.859 322 P CB -0.369 31.434 31.700 0.172 0.000 0.786 323 A N 0.651 123.471 122.820 -0.001 0.000 1.893 323 A HA -0.295 4.022 4.320 -0.005 0.000 0.222 323 A C 2.316 179.964 177.584 0.107 0.000 1.309 323 A CA 3.804 55.828 52.037 -0.022 0.000 0.681 323 A CB -2.241 16.723 19.000 -0.060 0.000 0.842 323 A HN 0.364 nan 8.150 nan 0.000 0.468 324 T N -1.813 112.801 114.554 0.101 0.000 2.962 324 T HA -0.034 4.313 4.350 -0.005 0.000 0.270 324 T C 1.762 176.627 174.700 0.275 0.000 1.088 324 T CA 1.645 63.833 62.100 0.146 0.000 1.127 324 T CB -0.413 68.511 68.868 0.094 0.000 0.883 324 T HN 0.539 nan 8.240 nan 0.000 0.493 325 T N 1.385 116.120 114.554 0.301 0.000 2.814 325 T HA 0.155 4.502 4.350 -0.005 0.000 0.254 325 T C 1.486 176.385 174.700 0.332 0.000 1.037 325 T CA 0.513 62.798 62.100 0.309 0.000 1.143 325 T CB -0.531 68.493 68.868 0.259 0.000 0.866 325 T HN 0.342 nan 8.240 nan 0.000 0.431 326 F N 1.893 121.920 119.950 0.129 0.000 2.225 326 F HA -0.174 4.350 4.527 -0.005 0.000 0.302 326 F C 2.555 178.395 175.800 0.066 0.000 1.068 326 F CA 0.676 58.736 58.000 0.100 0.000 1.327 326 F CB -0.349 38.696 39.000 0.074 0.000 1.043 326 F HN 0.148 nan 8.300 nan 0.000 0.506 327 A N -1.135 121.826 122.820 0.234 0.000 2.186 327 A HA -0.197 4.120 4.320 -0.005 0.000 0.219 327 A C 1.589 179.056 177.584 -0.195 0.000 1.159 327 A CA 1.691 53.729 52.037 0.002 0.000 0.680 327 A CB -0.796 18.161 19.000 -0.071 0.000 0.787 327 A HN 0.567 nan 8.150 nan 0.000 0.467 328 H N -1.822 117.270 119.070 0.037 0.000 3.058 328 H HA 0.288 4.841 4.556 -0.005 0.000 0.258 328 H C 0.077 175.377 175.328 -0.046 0.000 1.015 328 H CA -0.384 55.661 56.048 -0.005 0.000 1.210 328 H CB 0.159 29.913 29.762 -0.013 0.000 1.481 328 H HN 0.324 nan 8.280 nan 0.000 0.492 329 L N 2.093 123.337 121.223 0.035 0.000 2.467 329 L HA 0.024 4.361 4.340 -0.005 0.000 0.270 329 L C 0.821 177.658 176.870 -0.054 0.000 1.205 329 L CA 0.368 55.165 54.840 -0.071 0.000 0.828 329 L CB 0.679 42.620 42.059 -0.196 0.000 1.101 329 L HN 0.157 nan 8.230 nan 0.000 0.479 330 D N 0.852 121.204 120.400 -0.080 0.000 2.479 330 D HA 0.293 4.930 4.640 -0.005 0.000 0.221 330 D C 0.088 176.354 176.300 -0.055 0.000 1.104 330 D CA 0.336 54.303 54.000 -0.055 0.000 0.849 330 D CB 1.458 42.225 40.800 -0.055 0.000 1.072 330 D HN 0.541 nan 8.370 nan 0.000 0.502 331 A N 1.074 123.834 122.820 -0.100 0.000 2.540 331 A HA 0.499 4.817 4.320 -0.005 0.000 0.297 331 A C -0.458 177.070 177.584 -0.094 0.000 1.056 331 A CA -0.673 51.317 52.037 -0.079 0.000 0.700 331 A CB 1.312 20.258 19.000 -0.089 0.000 1.280 331 A HN -0.050 nan 8.150 nan 0.000 0.398 332 T N -0.436 114.104 114.554 -0.023 0.000 2.829 332 T HA 0.722 5.069 4.350 -0.005 0.000 0.282 332 T C -0.243 174.508 174.700 0.084 0.000 0.990 332 T CA -0.448 61.675 62.100 0.040 0.000 1.028 332 T CB 1.333 70.196 68.868 -0.009 0.000 0.951 332 T HN 0.558 nan 8.240 nan 0.000 0.460 333 T N 2.947 117.587 114.554 0.144 0.000 2.842 333 T HA 0.465 4.812 4.350 -0.005 0.000 0.308 333 T C -0.343 174.432 174.700 0.126 0.000 1.041 333 T CA -0.579 61.606 62.100 0.141 0.000 0.964 333 T CB 0.788 69.782 68.868 0.211 0.000 0.972 333 T HN 0.621 nan 8.240 nan 0.000 0.460 334 V N 5.973 125.930 119.914 0.072 0.000 2.311 334 V HA 0.369 4.486 4.120 -0.005 0.000 0.275 334 V C 0.283 176.384 176.094 0.011 0.000 1.022 334 V CA -0.813 61.526 62.300 0.065 0.000 0.830 334 V CB 0.452 32.259 31.823 -0.026 0.000 1.012 334 V HN 0.746 nan 8.190 nan 0.000 0.452 335 L N 3.343 124.561 121.223 -0.007 0.000 2.436 335 L HA 0.613 4.950 4.340 -0.005 0.000 0.265 335 L C 0.498 177.369 176.870 0.003 0.000 1.168 335 L CA 0.278 55.099 54.840 -0.032 0.000 0.815 335 L CB 1.210 43.230 42.059 -0.065 0.000 1.109 335 L HN 0.633 nan 8.230 nan 0.000 0.462 336 S N -0.432 115.261 115.700 -0.011 0.000 2.540 336 S HA 0.371 4.839 4.470 -0.005 0.000 0.275 336 S C 0.302 174.894 174.600 -0.014 0.000 1.123 336 S CA -0.746 57.451 58.200 -0.005 0.000 0.907 336 S CB 1.869 65.063 63.200 -0.011 0.000 1.081 336 S HN 0.651 nan 8.310 nan 0.000 0.476 337 R N 3.325 123.827 120.500 0.005 0.000 2.081 337 R HA 0.061 4.398 4.340 -0.005 0.000 0.235 337 R C 2.089 178.384 176.300 -0.008 0.000 1.131 337 R CA 2.644 58.748 56.100 0.007 0.000 0.960 337 R CB -1.240 29.075 30.300 0.024 0.000 0.856 337 R HN 0.757 nan 8.270 nan 0.000 0.436 338 G N 0.817 109.613 108.800 -0.006 0.000 2.442 338 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.219 338 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.219 338 G C 1.250 176.135 174.900 -0.025 0.000 1.141 338 G CA 1.008 46.104 45.100 -0.007 0.000 0.763 338 G HN 0.279 nan 8.290 nan 0.000 0.554 339 I N 1.956 122.497 120.570 -0.048 0.000 2.406 339 I HA -0.084 4.083 4.170 -0.005 0.000 0.249 339 I C 3.069 179.080 176.117 -0.176 0.000 1.122 339 I CA 1.579 62.829 61.300 -0.084 0.000 1.431 339 I CB -1.049 36.903 38.000 -0.081 0.000 1.087 339 I HN 0.351 nan 8.210 nan 0.000 0.424 340 S N 0.661 116.233 115.700 -0.214 0.000 2.371 340 S HA -0.137 4.330 4.470 -0.005 0.000 0.224 340 S C 1.774 176.276 174.600 -0.162 0.000 1.029 340 S CA 0.811 58.789 58.200 -0.371 0.000 0.978 340 S CB -0.548 62.531 63.200 -0.202 0.000 0.833 340 S HN 0.454 nan 8.310 nan 0.000 0.466 341 E N 1.167 121.334 120.200 -0.054 0.000 2.153 341 E HA 0.003 4.351 4.350 -0.005 0.000 0.194 341 E C 1.623 178.229 176.600 0.009 0.000 0.988 341 E CA 1.043 57.445 56.400 0.004 0.000 0.811 341 E CB -0.367 29.341 29.700 0.014 0.000 0.746 341 E HN 0.521 nan 8.360 nan 0.000 0.466 342 L N -0.306 120.910 121.223 -0.011 0.000 2.650 342 L HA 0.045 4.382 4.340 -0.005 0.000 0.235 342 L C 1.401 178.289 176.870 0.031 0.000 1.149 342 L CA 0.415 55.261 54.840 0.011 0.000 0.887 342 L CB -0.104 41.964 42.059 0.015 0.000 1.021 342 L HN 0.330 nan 8.230 nan 0.000 0.441 343 G N -0.089 108.726 108.800 0.026 0.000 2.179 343 G HA2 -0.251 3.707 3.960 -0.005 0.000 0.260 343 G HA3 -0.251 3.707 3.960 -0.005 0.000 0.260 343 G C 0.315 175.315 174.900 0.165 0.000 0.977 343 G CA -0.279 44.910 45.100 0.147 0.000 0.641 343 G HN 0.159 nan 8.290 nan 0.000 0.533 344 I N 0.838 121.382 120.570 -0.044 0.000 2.452 344 I HA 0.460 4.627 4.170 -0.005 0.000 0.287 344 I C -0.115 175.780 176.117 -0.370 0.000 1.079 344 I CA -0.749 60.516 61.300 -0.058 0.000 1.387 344 I CB -0.204 37.776 38.000 -0.033 0.000 1.404 344 I HN 0.068 nan 8.210 nan 0.000 0.522 345 Y N 6.952 127.206 120.300 -0.076 0.000 2.386 345 Y HA 0.382 4.929 4.550 -0.004 0.000 0.334 345 Y C -2.114 173.594 175.900 -0.320 0.000 1.002 345 Y CA -2.326 55.672 58.100 -0.171 0.000 1.068 345 Y CB 2.110 40.454 38.460 -0.194 0.000 1.203 345 Y HN 0.433 nan 8.280 nan 0.000 0.443 346 P HA 0.051 nan 4.420 nan 0.000 0.270 346 P C -0.083 177.220 177.300 0.005 0.000 1.223 346 P CA 0.000 63.140 63.100 0.066 0.000 0.785 346 P CB 1.075 32.973 31.700 0.330 0.000 0.923 347 A N 2.214 125.026 122.820 -0.013 0.000 2.359 347 A HA 0.154 4.471 4.320 -0.005 0.000 0.240 347 A C 0.642 178.195 177.584 -0.051 0.000 1.306 347 A CA -0.192 51.764 52.037 -0.135 0.000 0.898 347 A CB -0.999 17.900 19.000 -0.168 0.000 0.956 347 A HN 0.378 nan 8.150 nan 0.000 0.497 348 V N 1.758 121.674 119.914 0.004 0.000 2.584 348 V HA -0.081 4.036 4.120 -0.005 0.000 0.303 348 V C 0.647 176.738 176.094 -0.004 0.000 1.035 348 V CA 0.130 62.436 62.300 0.011 0.000 1.172 348 V CB 0.263 32.139 31.823 0.088 0.000 0.896 348 V HN 0.564 nan 8.190 nan 0.000 0.486 349 D N 8.207 128.602 120.400 -0.008 0.000 2.339 349 D HA 0.113 4.750 4.640 -0.005 0.000 0.256 349 D C -1.291 175.005 176.300 -0.007 0.000 1.214 349 D CA -1.551 52.443 54.000 -0.011 0.000 0.877 349 D CB 1.970 42.761 40.800 -0.015 0.000 1.111 349 D HN 0.307 nan 8.370 nan 0.000 0.478 350 P HA -0.092 nan 4.420 nan 0.000 0.221 350 P C 1.651 178.935 177.300 -0.026 0.000 1.150 350 P CA 0.637 63.723 63.100 -0.023 0.000 0.800 350 P CB 0.543 32.224 31.700 -0.032 0.000 0.787 351 L N -0.954 120.258 121.223 -0.018 0.000 2.168 351 L HA -0.003 4.334 4.340 -0.005 0.000 0.203 351 L C 2.203 179.061 176.870 -0.021 0.000 1.078 351 L CA 1.256 56.085 54.840 -0.018 0.000 0.780 351 L CB -0.793 41.261 42.059 -0.009 0.000 0.939 351 L HN -0.113 nan 8.230 nan 0.000 0.451 352 D N -0.073 120.312 120.400 -0.025 0.000 2.110 352 D HA -0.055 4.582 4.640 -0.005 0.000 0.202 352 D C 0.835 177.112 176.300 -0.039 0.000 0.975 352 D CA 0.566 54.541 54.000 -0.042 0.000 0.839 352 D CB 0.145 40.909 40.800 -0.060 0.000 0.996 352 D HN -0.006 nan 8.370 nan 0.000 0.464 353 S N 1.466 117.155 115.700 -0.018 0.000 2.643 353 S HA 0.027 4.494 4.470 -0.005 0.000 0.329 353 S C 0.073 174.688 174.600 0.025 0.000 1.193 353 S CA 0.392 58.600 58.200 0.013 0.000 1.293 353 S CB -0.140 63.089 63.200 0.048 0.000 1.205 353 S HN 0.099 nan 8.310 nan 0.000 0.550 354 K N 1.870 122.280 120.400 0.017 0.000 2.221 354 K HA 0.434 4.752 4.320 -0.005 0.000 0.258 354 K C -0.226 176.400 176.600 0.044 0.000 0.944 354 K CA -0.376 55.928 56.287 0.029 0.000 0.823 354 K CB 1.674 34.184 32.500 0.017 0.000 1.113 354 K HN 0.397 nan 8.250 nan 0.000 0.431 355 S N 1.695 117.435 115.700 0.065 0.000 2.451 355 S HA 0.214 4.681 4.470 -0.005 0.000 0.301 355 S C 0.416 175.055 174.600 0.065 0.000 1.116 355 S CA -0.714 57.529 58.200 0.070 0.000 1.093 355 S CB 0.916 64.184 63.200 0.113 0.000 1.017 355 S HN 0.638 nan 8.310 nan 0.000 0.482 356 R N 4.355 124.881 120.500 0.043 0.000 2.363 356 R HA 0.262 4.600 4.340 -0.005 0.000 0.236 356 R C 0.206 176.530 176.300 0.040 0.000 0.966 356 R CA 0.230 56.355 56.100 0.041 0.000 1.100 356 R CB -0.182 30.134 30.300 0.027 0.000 1.125 356 R HN 0.660 nan 8.270 nan 0.000 0.514 357 L N 0.781 122.036 121.223 0.054 0.000 2.906 357 L HA 0.162 4.499 4.340 -0.005 0.000 0.255 357 L C 0.096 177.016 176.870 0.083 0.000 1.166 357 L CA -0.096 54.775 54.840 0.051 0.000 0.977 357 L CB 0.571 42.654 42.059 0.041 0.000 1.313 357 L HN 0.104 nan 8.230 nan 0.000 0.549 358 L N 1.623 122.922 121.223 0.127 0.000 2.466 358 L HA 0.264 4.601 4.340 -0.005 0.000 0.248 358 L C -0.302 176.718 176.870 0.249 0.000 1.240 358 L CA 0.002 54.973 54.840 0.219 0.000 1.180 358 L CB -0.074 42.119 42.059 0.224 0.000 1.413 358 L HN 0.074 nan 8.230 nan 0.000 0.406 359 D N 1.311 121.767 120.400 0.094 0.000 2.350 359 D HA 0.527 5.165 4.640 -0.005 0.000 0.245 359 D C 1.133 177.273 176.300 -0.268 0.000 1.036 359 D CA 0.021 53.933 54.000 -0.146 0.000 0.848 359 D CB 2.081 42.815 40.800 -0.110 0.000 1.307 359 D HN 0.259 nan 8.370 nan 0.000 0.469 360 A N 3.490 125.842 122.820 -0.781 0.000 1.884 360 A HA -0.129 4.188 4.320 -0.005 0.000 0.219 360 A C 2.156 179.639 177.584 -0.168 0.000 1.197 360 A CA 2.323 54.080 52.037 -0.467 0.000 0.637 360 A CB -1.405 17.250 19.000 -0.576 0.000 0.827 360 A HN 0.819 nan 8.150 nan 0.000 0.450 361 A N -1.636 121.082 122.820 -0.170 0.000 2.125 361 A HA 0.163 4.480 4.320 -0.005 0.000 0.219 361 A C 1.863 179.414 177.584 -0.055 0.000 1.156 361 A CA 1.818 53.802 52.037 -0.088 0.000 0.671 361 A CB -0.307 18.644 19.000 -0.081 0.000 0.794 361 A HN 0.538 nan 8.150 nan 0.000 0.459 362 V N -1.217 118.666 119.914 -0.052 0.000 3.539 362 V HA -0.018 4.099 4.120 -0.005 0.000 0.262 362 V C 1.799 177.877 176.094 -0.026 0.000 1.381 362 V CA 1.093 63.374 62.300 -0.031 0.000 1.060 362 V CB 1.106 32.913 31.823 -0.027 0.000 0.842 362 V HN 0.466 nan 8.190 nan 0.000 0.445 363 V N -1.770 118.140 119.914 -0.007 0.000 3.621 363 V HA 0.749 4.866 4.120 -0.005 0.000 0.285 363 V C 0.863 176.970 176.094 0.022 0.000 1.346 363 V CA 0.221 62.499 62.300 -0.037 0.000 1.104 363 V CB -0.595 31.214 31.823 -0.024 0.000 0.913 363 V HN 0.661 nan 8.190 nan 0.000 0.432 364 G N 0.650 109.476 108.800 0.044 0.000 2.730 364 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.686 364 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.686 364 G C -0.098 174.881 174.900 0.131 0.000 1.343 364 G CA 0.321 45.462 45.100 0.068 0.000 0.826 364 G HN 0.433 nan 8.290 nan 0.000 0.582 365 Q N 0.033 119.898 119.800 0.108 0.000 1.990 365 Q HA -0.002 4.335 4.340 -0.005 0.000 0.200 365 Q C 2.514 178.623 176.000 0.181 0.000 0.980 365 Q CA 2.884 58.772 55.803 0.141 0.000 0.832 365 Q CB -0.360 28.433 28.738 0.092 0.000 0.897 365 Q HN 0.797 nan 8.270 nan 0.000 0.427 366 E N -0.854 119.430 120.200 0.141 0.000 2.085 366 E HA -0.245 4.102 4.350 -0.005 0.000 0.194 366 E C 1.999 178.682 176.600 0.139 0.000 0.994 366 E CA 1.243 57.717 56.400 0.123 0.000 0.801 366 E CB -0.296 29.466 29.700 0.103 0.000 0.743 366 E HN 0.472 nan 8.360 nan 0.000 0.453 367 H N -0.452 118.672 119.070 0.091 0.000 2.267 367 H HA -0.216 4.337 4.556 -0.004 0.000 0.297 367 H C 2.107 177.492 175.328 0.096 0.000 1.080 367 H CA 2.106 58.205 56.048 0.084 0.000 1.278 367 H CB -0.334 29.479 29.762 0.084 0.000 1.365 367 H HN 0.234 nan 8.280 nan 0.000 0.489 368 Y N 2.013 122.379 120.300 0.110 0.000 2.030 368 Y HA -0.264 4.284 4.550 -0.004 0.000 0.274 368 Y C 2.434 178.323 175.900 -0.019 0.000 1.153 368 Y CA 2.260 60.388 58.100 0.047 0.000 1.115 368 Y CB -0.710 37.795 38.460 0.076 0.000 0.969 368 Y HN 0.243 nan 8.280 nan 0.000 0.488 369 D N -0.385 120.029 120.400 0.024 0.000 2.133 369 D HA -0.224 4.413 4.640 -0.005 0.000 0.192 369 D C 2.431 178.647 176.300 -0.141 0.000 1.001 369 D CA 1.889 55.845 54.000 -0.072 0.000 0.844 369 D CB -0.734 40.093 40.800 0.044 0.000 0.944 369 D HN 0.323 nan 8.370 nan 0.000 0.447 370 V N 1.424 121.275 119.914 -0.105 0.000 2.220 370 V HA -0.301 3.816 4.120 -0.005 0.000 0.246 370 V C 2.576 178.557 176.094 -0.189 0.000 1.049 370 V CA 2.203 64.438 62.300 -0.108 0.000 1.003 370 V CB -1.048 30.729 31.823 -0.076 0.000 0.634 370 V HN 0.247 nan 8.190 nan 0.000 0.444 371 A N -0.152 122.491 122.820 -0.294 0.000 1.892 371 A HA -0.271 4.047 4.320 -0.005 0.000 0.218 371 A C 2.450 179.864 177.584 -0.283 0.000 1.188 371 A CA 2.639 54.486 52.037 -0.316 0.000 0.631 371 A CB -0.938 17.854 19.000 -0.347 0.000 0.822 371 A HN 0.564 nan 8.150 nan 0.000 0.447 372 S N -0.059 115.410 115.700 -0.385 0.000 2.359 372 S HA -0.207 4.260 4.470 -0.005 0.000 0.222 372 S C 1.992 176.477 174.600 -0.192 0.000 1.038 372 S CA 1.602 59.592 58.200 -0.351 0.000 1.051 372 S CB -0.329 62.568 63.200 -0.505 0.000 0.944 372 S HN 0.572 nan 8.310 nan 0.000 0.433 373 K N 0.691 120.997 120.400 -0.157 0.000 2.147 373 K HA -0.027 4.291 4.320 -0.005 0.000 0.205 373 K C 2.139 178.699 176.600 -0.068 0.000 1.049 373 K CA 0.879 57.115 56.287 -0.086 0.000 0.936 373 K CB -0.515 31.951 32.500 -0.056 0.000 0.722 373 K HN 0.219 nan 8.250 nan 0.000 0.446 374 V N 1.514 121.373 119.914 -0.091 0.000 2.261 374 V HA -0.290 3.828 4.120 -0.005 0.000 0.246 374 V C 2.304 178.354 176.094 -0.075 0.000 1.047 374 V CA 1.766 64.019 62.300 -0.077 0.000 1.015 374 V CB -0.443 31.292 31.823 -0.146 0.000 0.642 374 V HN 0.368 nan 8.190 nan 0.000 0.446 375 Q N -0.541 119.201 119.800 -0.097 0.000 2.084 375 Q HA -0.245 4.092 4.340 -0.005 0.000 0.202 375 Q C 2.367 178.343 176.000 -0.040 0.000 0.978 375 Q CA 1.943 57.705 55.803 -0.070 0.000 0.844 375 Q CB -0.198 28.492 28.738 -0.080 0.000 0.898 375 Q HN 0.655 nan 8.270 nan 0.000 0.426 376 E N -0.436 119.736 120.200 -0.046 0.000 2.077 376 E HA -0.172 4.175 4.350 -0.005 0.000 0.193 376 E C 1.902 178.501 176.600 -0.001 0.000 0.989 376 E CA 1.577 57.963 56.400 -0.024 0.000 0.800 376 E CB 0.139 29.820 29.700 -0.033 0.000 0.746 376 E HN 0.378 nan 8.360 nan 0.000 0.452 377 T N 1.537 116.089 114.554 -0.004 0.000 2.652 377 T HA -0.178 4.169 4.350 -0.005 0.000 0.267 377 T C 1.941 176.666 174.700 0.042 0.000 1.039 377 T CA 1.010 63.119 62.100 0.016 0.000 1.153 377 T CB -0.294 68.575 68.868 0.002 0.000 0.863 377 T HN 0.135 nan 8.240 nan 0.000 0.428 378 L N 0.518 121.753 121.223 0.019 0.000 2.201 378 L HA -0.105 4.232 4.340 -0.005 0.000 0.212 378 L C 2.871 179.796 176.870 0.091 0.000 1.105 378 L CA 0.893 55.757 54.840 0.041 0.000 0.775 378 L CB -0.384 41.672 42.059 -0.005 0.000 0.913 378 L HN 0.212 nan 8.230 nan 0.000 0.440 379 Q N 0.092 119.923 119.800 0.052 0.000 1.990 379 Q HA -0.170 4.167 4.340 -0.005 0.000 0.200 379 Q C 2.269 178.305 176.000 0.060 0.000 0.980 379 Q CA 2.648 58.478 55.803 0.045 0.000 0.832 379 Q CB -0.556 28.192 28.738 0.017 0.000 0.897 379 Q HN 0.547 nan 8.270 nan 0.000 0.427 380 T N -1.239 113.350 114.554 0.058 0.000 2.737 380 T HA -0.251 4.096 4.350 -0.005 0.000 0.269 380 T C 1.725 176.470 174.700 0.075 0.000 1.040 380 T CA 1.589 63.720 62.100 0.052 0.000 1.142 380 T CB -0.904 67.991 68.868 0.045 0.000 0.861 380 T HN 0.410 nan 8.240 nan 0.000 0.456 381 Y N 2.239 122.536 120.300 -0.006 0.000 2.145 381 Y HA -0.059 4.490 4.550 -0.001 0.000 0.286 381 Y C 2.666 178.564 175.900 -0.003 0.000 1.145 381 Y CA 1.675 59.773 58.100 -0.003 0.000 1.148 381 Y CB -0.217 38.242 38.460 -0.000 0.000 0.981 381 Y HN 0.039 nan 8.280 nan 0.000 0.507 382 K N -0.057 120.437 120.400 0.157 0.000 2.063 382 K HA -0.201 4.116 4.320 -0.005 0.000 0.208 382 K C 2.154 178.733 176.600 -0.036 0.000 1.048 382 K CA 1.900 58.229 56.287 0.070 0.000 0.928 382 K CB -0.341 32.209 32.500 0.083 0.000 0.713 382 K HN 0.524 nan 8.250 nan 0.000 0.442 383 S N 0.196 115.877 115.700 -0.031 0.000 2.489 383 S HA -0.015 4.452 4.470 -0.005 0.000 0.228 383 S C 1.851 176.403 174.600 -0.080 0.000 0.995 383 S CA 0.386 58.560 58.200 -0.044 0.000 0.934 383 S CB -0.144 63.043 63.200 -0.023 0.000 0.771 383 S HN 0.272 nan 8.310 nan 0.000 0.522 384 L N 0.843 121.987 121.223 -0.132 0.000 2.509 384 L HA 0.105 4.442 4.340 -0.005 0.000 0.222 384 L C 2.649 179.390 176.870 -0.215 0.000 1.123 384 L CA 0.257 55.000 54.840 -0.162 0.000 0.856 384 L CB -0.438 41.521 42.059 -0.166 0.000 0.985 384 L HN 0.306 nan 8.230 nan 0.000 0.456 385 Q N 0.468 120.106 119.800 -0.269 0.000 2.217 385 Q HA -0.259 4.079 4.340 -0.005 0.000 0.209 385 Q C 1.087 177.009 176.000 -0.130 0.000 0.988 385 Q CA 1.841 57.502 55.803 -0.237 0.000 0.878 385 Q CB -0.164 28.472 28.738 -0.170 0.000 0.909 385 Q HN 0.610 nan 8.270 nan 0.000 0.424 386 D N -0.049 120.293 120.400 -0.098 0.000 2.277 386 D HA -0.018 4.619 4.640 -0.005 0.000 0.209 386 D C 1.880 178.147 176.300 -0.055 0.000 0.970 386 D CA 0.443 54.405 54.000 -0.062 0.000 0.874 386 D CB -0.060 40.712 40.800 -0.047 0.000 0.982 386 D HN 0.416 nan 8.370 nan 0.000 0.504 387 I N -1.539 118.994 120.570 -0.062 0.000 2.761 387 I HA -0.048 4.119 4.170 -0.005 0.000 0.261 387 I C 1.398 177.486 176.117 -0.050 0.000 1.198 387 I CA 0.607 61.877 61.300 -0.049 0.000 1.482 387 I CB -0.104 37.869 38.000 -0.045 0.000 1.100 387 I HN -0.185 nan 8.210 nan 0.000 0.445 388 I N 2.438 122.968 120.570 -0.068 0.000 2.394 388 I HA -0.099 4.068 4.170 -0.005 0.000 0.251 388 I C 2.507 178.598 176.117 -0.042 0.000 1.136 388 I CA 1.335 62.599 61.300 -0.060 0.000 1.425 388 I CB -1.609 36.339 38.000 -0.087 0.000 1.079 388 I HN 0.400 nan 8.210 nan 0.000 0.425 389 A N -0.452 122.343 122.820 -0.043 0.000 2.337 389 A HA 0.296 4.613 4.320 -0.005 0.000 0.227 389 A C 2.030 179.600 177.584 -0.023 0.000 1.259 389 A CA 0.273 52.292 52.037 -0.030 0.000 0.870 389 A CB -0.223 18.759 19.000 -0.030 0.000 0.927 389 A HN 0.369 nan 8.150 nan 0.000 0.497 390 I N -2.702 117.854 120.570 -0.023 0.000 4.228 390 I HA 0.176 4.343 4.170 -0.005 0.000 0.298 390 I C 1.263 177.371 176.117 -0.016 0.000 1.206 390 I CA 0.475 61.764 61.300 -0.018 0.000 1.322 390 I CB 0.605 38.594 38.000 -0.018 0.000 1.411 390 I HN 0.196 nan 8.210 nan 0.000 0.454 391 L N 0.335 121.547 121.223 -0.018 0.000 2.966 391 L HA 0.450 4.787 4.340 -0.005 0.000 0.262 391 L C 0.664 177.526 176.870 -0.015 0.000 1.165 391 L CA 0.051 54.882 54.840 -0.015 0.000 0.978 391 L CB 0.935 42.985 42.059 -0.015 0.000 1.337 391 L HN 0.329 nan 8.230 nan 0.000 0.563 392 G N 0.144 108.934 108.800 -0.018 0.000 2.829 392 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.628 392 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.628 392 G C 0.200 175.090 174.900 -0.017 0.000 1.412 392 G CA -0.220 44.870 45.100 -0.016 0.000 0.864 392 G HN 0.048 nan 8.290 nan 0.000 0.544 393 M N 0.328 119.921 119.600 -0.012 0.000 2.722 393 M HA 0.022 4.499 4.480 -0.005 0.000 0.238 393 M C 1.169 177.466 176.300 -0.005 0.000 1.098 393 M CA 0.685 55.980 55.300 -0.009 0.000 1.062 393 M CB -0.166 32.434 32.600 -0.000 0.000 1.573 393 M HN 0.459 nan 8.290 nan 0.000 0.531 394 D N 0.739 121.135 120.400 -0.005 0.000 2.363 394 D HA -0.034 4.604 4.640 -0.005 0.000 0.226 394 D C 0.614 176.911 176.300 -0.006 0.000 1.020 394 D CA 0.778 54.775 54.000 -0.004 0.000 0.892 394 D CB 0.201 40.999 40.800 -0.004 0.000 0.900 394 D HN 0.207 nan 8.370 nan 0.000 0.531 395 E N 0.474 120.668 120.200 -0.010 0.000 2.830 395 E HA 0.279 4.626 4.350 -0.005 0.000 0.225 395 E C -0.348 176.244 176.600 -0.012 0.000 1.109 395 E CA -0.172 56.221 56.400 -0.011 0.000 1.392 395 E CB 0.517 30.208 29.700 -0.015 0.000 1.349 395 E HN 0.237 nan 8.360 nan 0.000 0.433 396 L N 0.282 121.500 121.223 -0.008 0.000 2.445 396 L HA 0.313 4.650 4.340 -0.005 0.000 0.262 396 L C 0.512 177.381 176.870 -0.001 0.000 0.974 396 L CA -0.916 53.920 54.840 -0.005 0.000 0.822 396 L CB 2.035 44.092 42.059 -0.004 0.000 1.339 396 L HN -0.001 nan 8.230 nan 0.000 0.409 397 S N 0.339 116.039 115.700 0.000 0.000 2.617 397 S HA 0.181 4.648 4.470 -0.005 0.000 0.259 397 S C 0.893 175.496 174.600 0.005 0.000 1.301 397 S CA -0.437 57.764 58.200 0.002 0.000 0.984 397 S CB 0.939 64.141 63.200 0.002 0.000 0.954 397 S HN 0.646 nan 8.310 nan 0.000 0.572 398 E N 0.606 120.809 120.200 0.005 0.000 2.049 398 E HA -0.230 4.117 4.350 -0.005 0.000 0.198 398 E C 2.058 178.664 176.600 0.009 0.000 1.007 398 E CA 1.738 58.142 56.400 0.007 0.000 0.809 398 E CB -0.661 29.042 29.700 0.005 0.000 0.749 398 E HN 0.862 nan 8.360 nan 0.000 0.450 399 Q N 0.349 120.154 119.800 0.009 0.000 2.119 399 Q HA -0.155 4.182 4.340 -0.005 0.000 0.201 399 Q C 1.434 177.443 176.000 0.015 0.000 0.972 399 Q CA 1.402 57.211 55.803 0.010 0.000 0.847 399 Q CB 0.172 28.915 28.738 0.008 0.000 0.903 399 Q HN 0.172 nan 8.270 nan 0.000 0.433 400 D N 0.904 121.312 120.400 0.014 0.000 2.084 400 D HA -0.175 4.462 4.640 -0.005 0.000 0.196 400 D C 1.757 178.073 176.300 0.026 0.000 0.985 400 D CA 1.650 55.661 54.000 0.017 0.000 0.826 400 D CB -0.211 40.594 40.800 0.008 0.000 0.978 400 D HN 0.474 nan 8.370 nan 0.000 0.456 401 K N 0.820 121.233 120.400 0.022 0.000 2.283 401 K HA -0.071 4.246 4.320 -0.005 0.000 0.202 401 K C 2.160 178.783 176.600 0.037 0.000 1.048 401 K CA 0.500 56.804 56.287 0.029 0.000 0.948 401 K CB -0.248 32.264 32.500 0.020 0.000 0.742 401 K HN 0.081 nan 8.250 nan 0.000 0.458 402 L N 2.868 124.109 121.223 0.029 0.000 2.005 402 L HA -0.150 4.187 4.340 -0.005 0.000 0.207 402 L C 2.321 179.210 176.870 0.032 0.000 1.072 402 L CA 2.599 57.455 54.840 0.026 0.000 0.744 402 L CB -1.086 40.984 42.059 0.018 0.000 0.895 402 L HN 0.418 nan 8.230 nan 0.000 0.433 403 T N -3.457 111.119 114.554 0.038 0.000 2.867 403 T HA -0.114 4.233 4.350 -0.005 0.000 0.268 403 T C 1.905 176.653 174.700 0.079 0.000 1.057 403 T CA 1.323 63.449 62.100 0.043 0.000 1.136 403 T CB -1.120 67.774 68.868 0.044 0.000 0.874 403 T HN 0.178 nan 8.240 nan 0.000 0.466 404 V N 1.831 121.820 119.914 0.126 0.000 2.307 404 V HA -0.129 3.988 4.120 -0.005 0.000 0.245 404 V C 2.755 178.967 176.094 0.197 0.000 1.045 404 V CA 2.032 64.486 62.300 0.256 0.000 1.024 404 V CB -0.652 31.283 31.823 0.186 0.000 0.651 404 V HN 0.575 nan 8.190 nan 0.000 0.449 405 E N -0.328 119.935 120.200 0.105 0.000 2.268 405 E HA -0.241 4.106 4.350 -0.005 0.000 0.195 405 E C 2.311 178.921 176.600 0.016 0.000 0.995 405 E CA 0.948 57.389 56.400 0.068 0.000 0.836 405 E CB 0.111 29.842 29.700 0.051 0.000 0.763 405 E HN 0.447 nan 8.360 nan 0.000 0.491 406 R N -0.361 120.136 120.500 -0.005 0.000 2.112 406 R HA 0.104 4.441 4.340 -0.005 0.000 0.216 406 R C 2.106 178.333 176.300 -0.122 0.000 1.080 406 R CA 1.075 57.135 56.100 -0.067 0.000 0.996 406 R CB -0.141 30.132 30.300 -0.045 0.000 0.902 406 R HN 0.106 nan 8.270 nan 0.000 0.449 407 A N 0.804 123.556 122.820 -0.114 0.000 1.978 407 A HA -0.168 4.150 4.320 -0.005 0.000 0.220 407 A C 2.014 179.384 177.584 -0.356 0.000 1.170 407 A CA 1.382 53.283 52.037 -0.226 0.000 0.636 407 A CB -0.393 18.447 19.000 -0.267 0.000 0.810 407 A HN 0.310 nan 8.150 nan 0.000 0.448 408 R N -0.161 120.140 120.500 -0.330 0.000 2.081 408 R HA -0.116 4.221 4.340 -0.005 0.000 0.235 408 R C 2.117 178.335 176.300 -0.136 0.000 1.131 408 R CA 1.783 57.738 56.100 -0.241 0.000 0.960 408 R CB -0.278 29.973 30.300 -0.080 0.000 0.856 408 R HN 0.506 nan 8.270 nan 0.000 0.436 409 K N 0.226 120.523 120.400 -0.171 0.000 2.147 409 K HA -0.097 4.220 4.320 -0.005 0.000 0.205 409 K C 1.963 178.380 176.600 -0.305 0.000 1.049 409 K CA 1.195 57.297 56.287 -0.309 0.000 0.936 409 K CB -0.064 32.048 32.500 -0.646 0.000 0.722 409 K HN 0.171 nan 8.250 nan 0.000 0.446 410 I N 0.787 121.246 120.570 -0.186 0.000 2.277 410 I HA -0.230 3.938 4.170 -0.005 0.000 0.243 410 I C 2.677 178.876 176.117 0.137 0.000 1.094 410 I CA 1.020 62.336 61.300 0.027 0.000 1.393 410 I CB -0.157 37.886 38.000 0.071 0.000 1.078 410 I HN 0.176 nan 8.210 nan 0.000 0.417 411 Q N 1.043 120.843 119.800 0.001 0.000 2.364 411 Q HA -0.155 4.182 4.340 -0.005 0.000 0.209 411 Q C 2.164 178.213 176.000 0.083 0.000 0.977 411 Q CA 1.189 56.995 55.803 0.006 0.000 0.885 411 Q CB 0.156 28.827 28.738 -0.113 0.000 0.941 411 Q HN 0.437 nan 8.270 nan 0.000 0.464 412 R N -1.141 119.430 120.500 0.118 0.000 2.189 412 R HA -0.006 4.331 4.340 -0.005 0.000 0.203 412 R C 1.624 178.094 176.300 0.283 0.000 1.012 412 R CA 0.353 56.598 56.100 0.241 0.000 1.015 412 R CB 0.098 30.557 30.300 0.266 0.000 0.938 412 R HN 0.212 nan 8.270 nan 0.000 0.472 413 F N 1.166 121.144 119.950 0.046 0.000 2.615 413 F HA 0.094 4.618 4.527 -0.005 0.000 0.297 413 F C 1.630 177.514 175.800 0.141 0.000 1.124 413 F CA 0.496 58.499 58.000 0.005 0.000 1.451 413 F CB 0.032 38.855 39.000 -0.295 0.000 1.103 413 F HN -0.119 nan 8.300 nan 0.000 0.569 414 L N -0.276 121.071 121.223 0.207 0.000 2.141 414 L HA -0.100 4.237 4.340 -0.005 0.000 0.209 414 L C 1.539 178.396 176.870 -0.021 0.000 1.094 414 L CA 0.704 55.617 54.840 0.123 0.000 0.763 414 L CB -0.833 41.289 42.059 0.106 0.000 0.908 414 L HN 0.134 nan 8.230 nan 0.000 0.437 415 S N 0.071 115.748 115.700 -0.038 0.000 2.568 415 S HA 0.133 4.600 4.470 -0.005 0.000 0.282 415 S C -0.275 174.203 174.600 -0.203 0.000 1.338 415 S CA -0.388 57.736 58.200 -0.128 0.000 1.045 415 S CB 1.287 64.382 63.200 -0.175 0.000 0.873 415 S HN 0.319 nan 8.310 nan 0.000 0.516 416 Q N 1.939 121.598 119.800 -0.235 0.000 2.281 416 Q HA 0.404 4.741 4.340 -0.005 0.000 0.263 416 Q C -3.057 172.783 176.000 -0.266 0.000 0.989 416 Q CA -2.109 53.574 55.803 -0.201 0.000 0.852 416 Q CB 2.312 31.004 28.738 -0.077 0.000 1.337 416 Q HN 0.559 nan 8.270 nan 0.000 0.418 417 P HA 0.197 nan 4.420 nan 0.000 0.276 417 P C -0.997 176.361 177.300 0.096 0.000 1.235 417 P CA -0.092 62.938 63.100 -0.118 0.000 0.772 417 P CB 0.364 32.016 31.700 -0.079 0.000 0.871 418 F N 1.323 121.221 119.950 -0.086 0.000 2.399 418 F HA 0.398 4.922 4.527 -0.004 0.000 0.328 418 F C 1.715 177.465 175.800 -0.083 0.000 1.084 418 F CA -1.422 56.519 58.000 -0.098 0.000 1.053 418 F CB 0.547 39.478 39.000 -0.115 0.000 1.209 418 F HN 0.381 nan 8.300 nan 0.000 0.502 419 A N 1.806 124.670 122.820 0.074 0.000 1.929 419 A HA -0.032 4.286 4.320 -0.005 0.000 0.216 419 A C 2.012 179.596 177.584 0.001 0.000 1.176 419 A CA 1.778 53.819 52.037 0.007 0.000 0.628 419 A CB -0.980 17.993 19.000 -0.045 0.000 0.816 419 A HN 0.626 nan 8.150 nan 0.000 0.444 420 V N -2.840 117.057 119.914 -0.030 0.000 2.667 420 V HA 0.109 4.226 4.120 -0.005 0.000 0.252 420 V C 2.222 178.293 176.094 -0.038 0.000 1.065 420 V CA 1.500 63.772 62.300 -0.047 0.000 1.083 420 V CB -1.154 30.604 31.823 -0.109 0.000 0.692 420 V HN 0.462 nan 8.190 nan 0.000 0.468 421 A N -0.200 122.618 122.820 -0.003 0.000 2.259 421 A HA 0.110 4.427 4.320 -0.005 0.000 0.208 421 A C 2.064 179.690 177.584 0.069 0.000 1.201 421 A CA 0.772 52.781 52.037 -0.046 0.000 0.824 421 A CB -0.549 18.421 19.000 -0.050 0.000 0.838 421 A HN 0.653 nan 8.150 nan 0.000 0.485 422 E N 0.113 120.358 120.200 0.075 0.000 2.106 422 E HA -0.152 4.195 4.350 -0.005 0.000 0.192 422 E C 1.899 178.565 176.600 0.109 0.000 0.984 422 E CA 1.636 58.081 56.400 0.075 0.000 0.806 422 E CB -0.122 29.606 29.700 0.047 0.000 0.750 422 E HN 0.554 nan 8.360 nan 0.000 0.458 423 V N -1.573 118.442 119.914 0.167 0.000 2.515 423 V HA -0.169 3.948 4.120 -0.005 0.000 0.250 423 V C 1.939 178.141 176.094 0.180 0.000 1.058 423 V CA 1.388 63.788 62.300 0.166 0.000 1.064 423 V CB -0.908 31.020 31.823 0.175 0.000 0.675 423 V HN 0.189 nan 8.190 nan 0.000 0.461 424 F N 1.899 121.835 119.950 -0.023 0.000 2.270 424 F HA -0.023 4.501 4.527 -0.005 0.000 0.295 424 F C 2.773 178.553 175.800 -0.033 0.000 1.087 424 F CA 1.515 59.497 58.000 -0.030 0.000 1.365 424 F CB -0.165 38.812 39.000 -0.037 0.000 1.056 424 F HN 0.344 nan 8.300 nan 0.000 0.506 425 T N -3.912 110.739 114.554 0.162 0.000 3.018 425 T HA 0.372 4.719 4.350 -0.005 0.000 0.246 425 T C 1.820 176.547 174.700 0.045 0.000 1.026 425 T CA 0.781 62.923 62.100 0.071 0.000 1.081 425 T CB 0.534 69.420 68.868 0.030 0.000 0.970 425 T HN 0.380 nan 8.240 nan 0.000 0.475 426 G N 1.458 110.287 108.800 0.049 0.000 2.225 426 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.254 426 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.254 426 G C -0.041 174.874 174.900 0.024 0.000 0.988 426 G CA 0.133 45.251 45.100 0.031 0.000 0.625 426 G HN 0.649 nan 8.290 nan 0.000 0.527 427 I N 4.001 124.584 120.570 0.021 0.000 2.452 427 I HA 0.307 4.474 4.170 -0.005 0.000 0.287 427 I C -1.455 174.668 176.117 0.011 0.000 1.079 427 I CA -2.158 59.149 61.300 0.012 0.000 1.387 427 I CB 0.699 38.700 38.000 0.001 0.000 1.404 427 I HN -0.066 nan 8.210 nan 0.000 0.522 428 P HA 0.037 nan 4.420 nan 0.000 0.258 428 P C 0.117 177.421 177.300 0.007 0.000 1.187 428 P CA -0.015 63.090 63.100 0.008 0.000 0.767 428 P CB 0.262 31.964 31.700 0.003 0.000 0.770 429 G N 3.743 112.553 108.800 0.017 0.000 2.420 429 G HA2 0.387 4.344 3.960 -0.005 0.000 0.284 429 G HA3 0.387 4.344 3.960 -0.005 0.000 0.284 429 G C -0.446 174.466 174.900 0.019 0.000 1.177 429 G CA -0.464 44.656 45.100 0.033 0.000 0.841 429 G HN 0.264 nan 8.290 nan 0.000 0.527 430 K N 1.279 121.697 120.400 0.029 0.000 2.292 430 K HA 0.317 4.634 4.320 -0.005 0.000 0.257 430 K C -0.871 175.730 176.600 0.002 0.000 0.940 430 K CA -0.713 55.578 56.287 0.007 0.000 0.811 430 K CB 2.544 35.043 32.500 -0.002 0.000 1.120 430 K HN 0.419 nan 8.250 nan 0.000 0.428 431 L N 3.367 124.573 121.223 -0.028 0.000 2.260 431 L HA 0.277 4.614 4.340 -0.005 0.000 0.289 431 L C -0.787 176.060 176.870 -0.038 0.000 1.057 431 L CA -0.743 54.066 54.840 -0.053 0.000 0.811 431 L CB 0.827 42.840 42.059 -0.077 0.000 1.184 431 L HN 0.208 nan 8.230 nan 0.000 0.429 432 V N 6.221 126.114 119.914 -0.034 0.000 2.334 432 V HA 0.345 4.463 4.120 -0.005 0.000 0.267 432 V C 0.460 176.544 176.094 -0.017 0.000 1.040 432 V CA -0.691 61.599 62.300 -0.018 0.000 0.866 432 V CB 0.822 32.635 31.823 -0.018 0.000 1.019 432 V HN 0.732 nan 8.190 nan 0.000 0.468 433 R N 3.143 123.634 120.500 -0.014 0.000 2.570 433 R HA 0.045 4.382 4.340 -0.005 0.000 0.277 433 R C 1.181 177.488 176.300 0.012 0.000 1.039 433 R CA -0.458 55.630 56.100 -0.019 0.000 1.065 433 R CB 0.532 30.819 30.300 -0.023 0.000 0.964 433 R HN 0.561 nan 8.270 nan 0.000 0.428 434 L N 3.725 124.953 121.223 0.008 0.000 2.081 434 L HA -0.222 4.115 4.340 -0.005 0.000 0.212 434 L C 1.834 178.755 176.870 0.085 0.000 1.080 434 L CA 1.929 56.797 54.840 0.046 0.000 0.754 434 L CB -0.304 41.770 42.059 0.026 0.000 0.893 434 L HN 0.461 nan 8.230 nan 0.000 0.433 435 K N 0.031 120.469 120.400 0.063 0.000 2.152 435 K HA -0.150 4.167 4.320 -0.005 0.000 0.206 435 K C 1.792 178.452 176.600 0.100 0.000 1.048 435 K CA 1.431 57.766 56.287 0.080 0.000 0.933 435 K CB -0.556 31.975 32.500 0.052 0.000 0.721 435 K HN 0.526 nan 8.250 nan 0.000 0.447 436 D N -0.027 120.428 120.400 0.091 0.000 2.084 436 D HA -0.114 4.523 4.640 -0.005 0.000 0.194 436 D C 1.738 178.145 176.300 0.178 0.000 0.990 436 D CA 1.542 55.610 54.000 0.113 0.000 0.826 436 D CB -0.396 40.457 40.800 0.089 0.000 0.971 436 D HN 0.193 nan 8.370 nan 0.000 0.453 437 T N 1.398 116.060 114.554 0.180 0.000 2.737 437 T HA -0.126 4.221 4.350 -0.005 0.000 0.269 437 T C 2.294 177.186 174.700 0.320 0.000 1.040 437 T CA 0.953 63.214 62.100 0.269 0.000 1.142 437 T CB -0.455 68.509 68.868 0.160 0.000 0.861 437 T HN -0.017 nan 8.240 nan 0.000 0.456 438 V N 1.783 121.829 119.914 0.220 0.000 2.221 438 V HA -0.125 3.992 4.120 -0.005 0.000 0.242 438 V C 2.961 179.172 176.094 0.195 0.000 1.041 438 V CA 1.782 64.194 62.300 0.186 0.000 0.995 438 V CB -1.360 30.571 31.823 0.179 0.000 0.635 438 V HN 0.539 nan 8.190 nan 0.000 0.448 439 A N -0.425 122.492 122.820 0.162 0.000 1.972 439 A HA -0.198 4.119 4.320 -0.005 0.000 0.219 439 A C 2.444 180.115 177.584 0.144 0.000 1.169 439 A CA 2.215 54.334 52.037 0.136 0.000 0.635 439 A CB -0.715 18.349 19.000 0.108 0.000 0.810 439 A HN 0.518 nan 8.150 nan 0.000 0.446 440 S N -0.674 115.128 115.700 0.170 0.000 2.354 440 S HA -0.137 4.330 4.470 -0.005 0.000 0.219 440 S C 1.582 176.204 174.600 0.036 0.000 1.035 440 S CA 1.639 59.900 58.200 0.101 0.000 1.037 440 S CB -0.605 62.756 63.200 0.268 0.000 0.956 440 S HN 0.564 nan 8.310 nan 0.000 0.428 441 F N 1.867 121.910 119.950 0.155 0.000 2.333 441 F HA -0.006 4.517 4.527 -0.006 0.000 0.300 441 F C 2.260 178.084 175.800 0.040 0.000 1.083 441 F CA 0.921 58.978 58.000 0.095 0.000 1.395 441 F CB -0.182 38.868 39.000 0.082 0.000 1.056 441 F HN 0.122 nan 8.300 nan 0.000 0.529 442 K N 0.597 121.120 120.400 0.206 0.000 1.985 442 K HA -0.172 4.146 4.320 -0.005 0.000 0.210 442 K C 2.318 178.981 176.600 0.106 0.000 1.047 442 K CA 1.323 57.688 56.287 0.129 0.000 0.932 442 K CB -0.373 32.193 32.500 0.110 0.000 0.716 442 K HN 0.173 nan 8.250 nan 0.000 0.439 443 A N 0.534 123.427 122.820 0.123 0.000 2.019 443 A HA -0.095 4.222 4.320 -0.005 0.000 0.219 443 A C 2.137 179.832 177.584 0.184 0.000 1.164 443 A CA 1.515 53.652 52.037 0.166 0.000 0.644 443 A CB -0.421 18.762 19.000 0.304 0.000 0.805 443 A HN 0.210 nan 8.150 nan 0.000 0.449 444 V N -0.452 119.524 119.914 0.103 0.000 2.488 444 V HA -0.172 3.945 4.120 -0.005 0.000 0.246 444 V C 2.449 178.551 176.094 0.014 0.000 1.046 444 V CA 1.563 63.878 62.300 0.025 0.000 1.053 444 V CB -0.656 31.033 31.823 -0.224 0.000 0.679 444 V HN 0.561 nan 8.190 nan 0.000 0.458 445 L N 0.037 121.282 121.223 0.037 0.000 2.131 445 L HA -0.198 4.139 4.340 -0.005 0.000 0.210 445 L C 2.506 179.389 176.870 0.020 0.000 1.092 445 L CA 1.633 56.491 54.840 0.031 0.000 0.759 445 L CB -0.393 41.694 42.059 0.046 0.000 0.903 445 L HN 0.422 nan 8.230 nan 0.000 0.435 446 E N -0.294 119.922 120.200 0.026 0.000 2.285 446 E HA 0.051 4.398 4.350 -0.005 0.000 0.194 446 E C 0.959 177.560 176.600 0.001 0.000 0.997 446 E CA 0.586 56.994 56.400 0.013 0.000 0.845 446 E CB 0.056 29.764 29.700 0.013 0.000 0.782 446 E HN 0.431 nan 8.360 nan 0.000 0.491 447 G N 1.491 110.293 108.800 0.005 0.000 2.638 447 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.269 447 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.269 447 G C 0.255 175.131 174.900 -0.039 0.000 1.141 447 G CA 0.034 45.131 45.100 -0.005 0.000 1.081 447 G HN 0.152 nan 8.290 nan 0.000 0.527 448 K N -0.779 119.585 120.400 -0.059 0.000 2.355 448 K HA 0.257 4.575 4.320 -0.005 0.000 0.198 448 K C -0.048 176.240 176.600 -0.520 0.000 1.039 448 K CA 0.229 56.351 56.287 -0.275 0.000 1.075 448 K CB 0.637 32.933 32.500 -0.340 0.000 0.870 448 K HN 0.503 nan 8.250 nan 0.000 0.540 449 Y N 0.320 120.634 120.300 0.024 0.000 2.555 449 Y HA 0.155 4.701 4.550 -0.005 0.000 0.317 449 Y C 0.086 176.056 175.900 0.118 0.000 0.928 449 Y CA -0.722 57.437 58.100 0.099 0.000 1.116 449 Y CB 0.582 39.179 38.460 0.229 0.000 1.169 449 Y HN -0.019 nan 8.280 nan 0.000 0.627 450 D N -0.480 119.997 120.400 0.129 0.000 2.262 450 D HA -0.112 4.525 4.640 -0.005 0.000 0.212 450 D C 1.661 178.019 176.300 0.095 0.000 0.964 450 D CA 0.737 54.795 54.000 0.095 0.000 0.875 450 D CB -0.030 40.793 40.800 0.038 0.000 0.996 450 D HN 0.462 nan 8.370 nan 0.000 0.497 451 N N 1.441 120.183 118.700 0.069 0.000 2.381 451 N HA -0.115 4.622 4.740 -0.005 0.000 0.182 451 N C 0.613 176.167 175.510 0.074 0.000 1.025 451 N CA 0.383 53.465 53.050 0.053 0.000 0.888 451 N CB 0.066 38.566 38.487 0.022 0.000 0.965 451 N HN 0.103 nan 8.380 nan 0.000 0.438 452 I N 3.641 124.285 120.570 0.123 0.000 2.471 452 I HA 0.191 4.359 4.170 -0.005 0.000 0.286 452 I C -1.719 174.489 176.117 0.152 0.000 1.079 452 I CA -2.584 58.778 61.300 0.104 0.000 1.398 452 I CB -0.019 38.039 38.000 0.098 0.000 1.403 452 I HN 0.001 nan 8.210 nan 0.000 0.530 453 P HA 0.115 nan 4.420 nan 0.000 0.274 453 P C 0.363 177.777 177.300 0.189 0.000 1.264 453 P CA -0.160 63.009 63.100 0.114 0.000 0.795 453 P CB 1.114 32.854 31.700 0.066 0.000 1.064 454 E N -1.145 119.179 120.200 0.208 0.000 2.250 454 E HA -0.127 4.220 4.350 -0.005 0.000 0.192 454 E C 1.505 178.274 176.600 0.280 0.000 0.986 454 E CA 0.633 57.207 56.400 0.291 0.000 0.849 454 E CB -0.318 29.494 29.700 0.186 0.000 0.797 454 E HN 0.548 nan 8.360 nan 0.000 0.482 455 H N 0.115 119.244 119.070 0.098 0.000 2.547 455 H HA 0.168 4.721 4.556 -0.005 0.000 0.266 455 H C 1.559 176.935 175.328 0.079 0.000 0.988 455 H CA 0.670 56.773 56.048 0.092 0.000 1.147 455 H CB 0.231 30.014 29.762 0.035 0.000 1.365 455 H HN 0.163 nan 8.280 nan 0.000 0.589 456 A N -0.413 122.386 122.820 -0.036 0.000 1.874 456 A HA -0.032 4.285 4.320 -0.005 0.000 0.214 456 A C 1.622 179.059 177.584 -0.244 0.000 1.189 456 A CA 0.767 52.668 52.037 -0.227 0.000 0.615 456 A CB -0.680 18.057 19.000 -0.439 0.000 0.830 456 A HN 0.378 nan 8.150 nan 0.000 0.443 457 F N -1.605 118.328 119.950 -0.029 0.000 2.451 457 F HA 0.013 4.538 4.527 -0.004 0.000 0.299 457 F C 0.959 176.854 175.800 0.159 0.000 1.101 457 F CA 0.315 58.322 58.000 0.012 0.000 1.436 457 F CB -0.602 38.358 39.000 -0.066 0.000 1.074 457 F HN 0.302 nan 8.300 nan 0.000 0.553 458 Y N 1.680 122.025 120.300 0.075 0.000 2.393 458 Y HA 0.298 4.845 4.550 -0.005 0.000 0.338 458 Y C 0.419 176.270 175.900 -0.082 0.000 1.029 458 Y CA -1.495 56.589 58.100 -0.027 0.000 1.239 458 Y CB 0.144 38.503 38.460 -0.168 0.000 1.170 458 Y HN 0.018 nan 8.280 nan 0.000 0.515 459 M N 5.992 125.275 119.600 -0.528 0.000 2.632 459 M HA -0.152 4.325 4.480 -0.005 0.000 0.184 459 M C -1.372 174.827 176.300 -0.168 0.000 0.976 459 M CA 0.858 55.908 55.300 -0.417 0.000 0.612 459 M CB -2.779 29.532 32.600 -0.482 0.000 1.181 459 M HN 0.423 nan 8.290 nan 0.000 0.840 460 V N -2.859 117.005 119.914 -0.084 0.000 3.182 460 V HA 1.060 5.177 4.120 -0.005 0.000 0.308 460 V C 0.876 176.965 176.094 -0.008 0.000 1.240 460 V CA -0.363 61.931 62.300 -0.010 0.000 1.063 460 V CB 1.318 33.175 31.823 0.056 0.000 1.076 460 V HN 0.493 nan 8.190 nan 0.000 0.446 461 G N 0.141 108.952 108.800 0.020 0.000 2.937 461 G HA2 0.469 4.426 3.960 -0.005 0.000 0.160 461 G HA3 0.469 4.426 3.960 -0.005 0.000 0.160 461 G C 0.618 175.558 174.900 0.067 0.000 1.863 461 G CA 0.244 45.353 45.100 0.015 0.000 0.941 461 G HN 1.378 nan 8.290 nan 0.000 0.419 462 G N -1.051 107.813 108.800 0.107 0.000 2.504 462 G HA2 0.330 4.287 3.960 -0.005 0.000 0.257 462 G HA3 0.330 4.287 3.960 -0.005 0.000 0.257 462 G C 0.812 175.871 174.900 0.266 0.000 1.451 462 G CA -0.003 45.218 45.100 0.202 0.000 1.059 462 G HN 0.325 nan 8.290 nan 0.000 0.550 463 I N -0.796 119.839 120.570 0.108 0.000 2.617 463 I HA 0.074 4.242 4.170 -0.005 0.000 0.256 463 I C 2.401 178.421 176.117 -0.162 0.000 1.167 463 I CA 0.983 62.181 61.300 -0.170 0.000 1.469 463 I CB -0.035 37.810 38.000 -0.258 0.000 1.098 463 I HN 0.574 nan 8.210 nan 0.000 0.436 464 E N -0.024 120.146 120.200 -0.049 0.000 2.427 464 E HA -0.151 4.196 4.350 -0.005 0.000 0.196 464 E C 1.128 177.701 176.600 -0.045 0.000 1.028 464 E CA 0.692 57.070 56.400 -0.038 0.000 0.864 464 E CB 0.083 29.781 29.700 -0.003 0.000 0.813 464 E HN 0.487 nan 8.360 nan 0.000 0.514 465 D N -1.182 119.197 120.400 -0.034 0.000 2.305 465 D HA -0.059 4.578 4.640 -0.005 0.000 0.206 465 D C 1.549 177.798 176.300 -0.086 0.000 0.974 465 D CA 0.297 54.278 54.000 -0.033 0.000 0.871 465 D CB 0.412 41.216 40.800 0.007 0.000 0.947 465 D HN -0.001 nan 8.370 nan 0.000 0.516 466 V N 0.166 119.980 119.914 -0.166 0.000 2.379 466 V HA -0.168 3.949 4.120 -0.005 0.000 0.245 466 V C 2.405 178.320 176.094 -0.299 0.000 1.044 466 V CA 0.922 63.013 62.300 -0.348 0.000 1.036 466 V CB -0.416 31.001 31.823 -0.677 0.000 0.664 466 V HN 0.095 nan 8.190 nan 0.000 0.453 467 V N 0.679 120.467 119.914 -0.210 0.000 2.255 467 V HA -0.273 3.844 4.120 -0.005 0.000 0.247 467 V C 2.740 178.787 176.094 -0.077 0.000 1.051 467 V CA 2.273 64.509 62.300 -0.107 0.000 1.018 467 V CB -1.184 30.618 31.823 -0.036 0.000 0.641 467 V HN 0.553 nan 8.190 nan 0.000 0.445 468 A N -0.939 121.842 122.820 -0.066 0.000 1.969 468 A HA -0.190 4.127 4.320 -0.005 0.000 0.218 468 A C 2.357 179.912 177.584 -0.049 0.000 1.169 468 A CA 1.806 53.816 52.037 -0.044 0.000 0.635 468 A CB -0.400 18.581 19.000 -0.031 0.000 0.810 468 A HN 0.474 nan 8.150 nan 0.000 0.445 469 K N -0.427 119.930 120.400 -0.071 0.000 2.167 469 K HA 0.052 4.369 4.320 -0.005 0.000 0.203 469 K C 2.003 178.565 176.600 -0.063 0.000 1.052 469 K CA 0.887 57.138 56.287 -0.061 0.000 0.956 469 K CB -0.183 32.274 32.500 -0.072 0.000 0.735 469 K HN 0.384 nan 8.250 nan 0.000 0.451 470 A N 0.964 123.722 122.820 -0.104 0.000 2.119 470 A HA -0.104 4.213 4.320 -0.005 0.000 0.217 470 A C 1.549 179.105 177.584 -0.047 0.000 1.153 470 A CA 1.072 53.054 52.037 -0.091 0.000 0.692 470 A CB -0.171 18.741 19.000 -0.147 0.000 0.799 470 A HN 0.369 nan 8.150 nan 0.000 0.458 471 E N -0.334 119.843 120.200 -0.039 0.000 2.230 471 E HA -0.067 4.280 4.350 -0.005 0.000 0.192 471 E C 1.836 178.429 176.600 -0.013 0.000 0.987 471 E CA 0.624 57.010 56.400 -0.022 0.000 0.841 471 E CB -0.011 29.677 29.700 -0.020 0.000 0.783 471 E HN 0.538 nan 8.360 nan 0.000 0.481 472 K N 0.693 121.086 120.400 -0.012 0.000 2.002 472 K HA -0.104 4.214 4.320 -0.005 0.000 0.209 472 K C 2.072 178.674 176.600 0.004 0.000 1.048 472 K CA 1.035 57.321 56.287 -0.001 0.000 0.930 472 K CB -0.080 32.422 32.500 0.004 0.000 0.714 472 K HN 0.104 nan 8.250 nan 0.000 0.438 473 L N 0.365 121.591 121.223 0.004 0.000 2.201 473 L HA -0.130 4.208 4.340 -0.005 0.000 0.212 473 L C 2.197 179.070 176.870 0.005 0.000 1.105 473 L CA 0.441 55.288 54.840 0.013 0.000 0.775 473 L CB -0.467 41.607 42.059 0.026 0.000 0.913 473 L HN 0.225 nan 8.230 nan 0.000 0.440 474 A N 0.571 123.390 122.820 -0.003 0.000 2.243 474 A HA 0.176 4.494 4.320 -0.005 0.000 0.195 474 A C 1.487 179.070 177.584 -0.001 0.000 1.405 474 A CA 0.753 52.788 52.037 -0.003 0.000 0.651 474 A CB -0.881 18.115 19.000 -0.006 0.000 1.010 474 A HN 0.236 nan 8.150 nan 0.000 0.506 475 A N -0.602 122.217 122.820 -0.002 0.000 3.026 475 A HA 0.550 4.867 4.320 -0.005 0.000 0.272 475 A C 0.241 177.825 177.584 -0.000 0.000 1.782 475 A CA 1.279 53.315 52.037 -0.001 0.000 1.451 475 A CB -1.733 17.266 19.000 -0.002 0.000 1.081 475 A HN 1.528 nan 8.150 nan 0.000 0.611 476 E N 0.000 120.201 120.200 0.001 0.000 2.725 476 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 476 E CA 0.000 nan 56.400 nan 0.000 0.976 476 E CB 0.000 nan 29.700 nan 0.000 0.812 476 E HN 0.000 nan 8.360 nan 0.000 0.440